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 3i6d_1_B DATA FIRST_RESID 5 DATA SEQUENCE KKHVVIIGGG ITGLAAAFYM EKEIKEKNLP LELTLVEASP RVGGKIQTVK DATA SEQUENCE KDGYIIERGP DSFLERKKSA PQLVKDLGLE HLLVNNATGQ SYVLVNRTLH DATA SEQUENCE PMPKGXXXXX XXXXXXXXXX XXXXXSGKAR AAMDFILPAS KTKDDQSLGE DATA SEQUENCE FFRRRVGDEV VENLIEPLLS GIYAGDIDKL SLMSTFPQFY QTXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXQ GQFQTLSTGL QTLVEEIEKQ LKLTKVYKGT DATA SEQUENCE KVTKLSHSGS CYSLELDNGV TLDADSVIVT APHKAAAGML SELPAISHLK DATA SEQUENCE NMHSTSVANV ALGFPEGSVQ MEHEGTGFVI SRNSDFAITA CTWTNKKWPH DATA SEQUENCE AAPEGKTLLR AYVGKAGDES IVDLSDNDII NIVLEDLKKV MNINGEPEMT DATA SEQUENCE CVTRWHESMP QYHVGHKQRI KELREALASA YPGVYMTGAS FEGVGIPDCI DATA SEQUENCE DQGKAAVSDA LTYLFS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.673 176.600 0.121 0.000 0.988 5 K CA 0.000 56.343 56.287 0.093 0.000 0.838 5 K CB 0.000 32.554 32.500 0.090 0.000 1.064 6 K N 2.299 122.803 120.400 0.173 0.000 2.263 6 K HA 0.256 4.577 4.320 0.002 0.000 0.272 6 K C -1.040 175.678 176.600 0.197 0.000 1.033 6 K CA -0.267 56.114 56.287 0.157 0.000 0.884 6 K CB 0.770 33.340 32.500 0.117 0.000 1.107 6 K HN 0.508 nan 8.250 nan 0.000 0.460 7 H N 1.726 120.828 119.070 0.054 0.000 2.473 7 H HA 0.412 4.969 4.556 0.002 0.000 0.327 7 H C -1.055 174.295 175.328 0.038 0.000 1.105 7 H CA -0.830 55.243 56.048 0.042 0.000 1.280 7 H CB 1.160 30.940 29.762 0.030 0.000 1.450 7 H HN 0.117 nan 8.280 nan 0.000 0.492 8 V N 6.555 126.418 119.914 -0.085 0.000 2.525 8 V HA 0.119 4.240 4.120 0.002 0.000 0.299 8 V C -0.505 175.416 176.094 -0.287 0.000 1.034 8 V CA -0.753 61.437 62.300 -0.183 0.000 0.863 8 V CB 1.624 33.430 31.823 -0.027 0.000 0.999 8 V HN 0.548 nan 8.190 nan 0.000 0.423 9 V N 7.275 126.986 119.914 -0.339 0.000 2.398 9 V HA 0.606 4.726 4.120 0.002 0.000 0.286 9 V C -0.286 175.729 176.094 -0.131 0.000 1.026 9 V CA -0.267 61.888 62.300 -0.241 0.000 0.868 9 V CB 1.421 33.087 31.823 -0.262 0.000 0.982 9 V HN 0.739 nan 8.190 nan 0.000 0.443 10 I N 7.782 128.301 120.570 -0.085 0.000 2.315 10 I HA 0.411 4.582 4.170 0.002 0.000 0.291 10 I C -0.184 175.906 176.117 -0.045 0.000 1.006 10 I CA -0.273 60.996 61.300 -0.051 0.000 1.265 10 I CB 1.402 39.389 38.000 -0.022 0.000 1.387 10 I HN 0.475 nan 8.210 nan 0.000 0.475 11 I N 5.965 126.511 120.570 -0.040 0.000 2.321 11 I HA 0.594 4.765 4.170 0.002 0.000 0.291 11 I C 0.476 176.593 176.117 -0.001 0.000 0.998 11 I CA -0.248 61.037 61.300 -0.025 0.000 1.227 11 I CB 1.298 39.278 38.000 -0.034 0.000 1.368 11 I HN 0.809 nan 8.210 nan 0.000 0.466 12 G N 3.596 112.403 108.800 0.011 0.000 3.055 12 G HA2 0.023 3.984 3.960 0.002 0.000 0.685 12 G HA3 0.023 3.984 3.960 0.002 0.000 0.685 12 G C 0.044 174.961 174.900 0.029 0.000 1.212 12 G CA -0.442 44.673 45.100 0.026 0.000 0.822 12 G HN 0.953 nan 8.290 nan 0.000 0.610 13 G N 0.458 109.279 108.800 0.035 0.000 3.502 13 G HA2 0.631 4.592 3.960 0.002 0.000 0.267 13 G HA3 0.631 4.592 3.960 0.002 0.000 0.267 13 G C 1.076 175.998 174.900 0.038 0.000 1.090 13 G CA 1.051 46.172 45.100 0.036 0.000 0.795 13 G HN 1.380 nan 8.290 nan 0.000 0.535 14 G N 0.518 109.343 108.800 0.042 0.000 2.479 14 G HA2 0.242 4.203 3.960 0.002 0.000 0.275 14 G HA3 0.242 4.203 3.960 0.002 0.000 0.275 14 G C 1.091 176.011 174.900 0.034 0.000 1.421 14 G CA -0.102 45.024 45.100 0.044 0.000 1.059 14 G HN 0.094 nan 8.290 nan 0.000 0.535 15 I N -0.565 120.024 120.570 0.030 0.000 2.315 15 I HA -0.083 4.087 4.170 0.002 0.000 0.248 15 I C 2.818 178.954 176.117 0.031 0.000 1.117 15 I CA 1.993 63.304 61.300 0.018 0.000 1.404 15 I CB -0.382 37.624 38.000 0.009 0.000 1.071 15 I HN 0.428 nan 8.210 nan 0.000 0.419 16 T N 0.173 114.753 114.554 0.045 0.000 2.708 16 T HA -0.080 4.271 4.350 0.002 0.000 0.266 16 T C 1.786 176.517 174.700 0.052 0.000 1.037 16 T CA 1.428 63.561 62.100 0.055 0.000 1.146 16 T CB -0.986 67.920 68.868 0.064 0.000 0.865 16 T HN 0.553 nan 8.240 nan 0.000 0.435 17 G N 1.045 109.871 108.800 0.043 0.000 2.408 17 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 17 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 17 G C 1.523 176.448 174.900 0.042 0.000 1.150 17 G CA 0.337 45.459 45.100 0.036 0.000 0.776 17 G HN 0.415 nan 8.290 nan 0.000 0.542 18 L N 0.649 121.894 121.223 0.037 0.000 2.027 18 L HA -0.044 4.297 4.340 0.002 0.000 0.206 18 L C 3.436 180.334 176.870 0.047 0.000 1.074 18 L CA 1.046 55.905 54.840 0.032 0.000 0.745 18 L CB -0.467 41.594 42.059 0.003 0.000 0.898 18 L HN 0.296 nan 8.230 nan 0.000 0.433 19 A N 0.127 122.979 122.820 0.053 0.000 1.883 19 A HA -0.235 4.086 4.320 0.002 0.000 0.217 19 A C 2.527 180.228 177.584 0.194 0.000 1.186 19 A CA 1.997 54.102 52.037 0.114 0.000 0.624 19 A CB -0.817 18.274 19.000 0.153 0.000 0.822 19 A HN 0.423 nan 8.150 nan 0.000 0.444 20 A N -0.247 122.656 122.820 0.138 0.000 1.877 20 A HA 0.141 4.462 4.320 0.002 0.000 0.216 20 A C 2.536 180.183 177.584 0.104 0.000 1.186 20 A CA 2.264 54.375 52.037 0.122 0.000 0.620 20 A CB -1.095 17.940 19.000 0.059 0.000 0.822 20 A HN 1.120 nan 8.150 nan 0.000 0.443 21 A N -1.280 121.588 122.820 0.079 0.000 1.902 21 A HA -0.063 4.258 4.320 0.002 0.000 0.217 21 A C 2.071 179.690 177.584 0.059 0.000 1.181 21 A CA 1.687 53.761 52.037 0.061 0.000 0.623 21 A CB -0.731 18.303 19.000 0.057 0.000 0.818 21 A HN 0.658 nan 8.150 nan 0.000 0.443 22 F N -0.738 119.141 119.950 -0.118 0.000 2.102 22 F HA -0.151 4.377 4.527 0.002 0.000 0.298 22 F C 1.907 177.561 175.800 -0.242 0.000 1.105 22 F CA 1.577 59.434 58.000 -0.237 0.000 1.239 22 F CB -0.328 38.417 39.000 -0.425 0.000 0.991 22 F HN 0.295 nan 8.300 nan 0.000 0.474 23 Y N -0.951 119.366 120.300 0.028 0.000 2.546 23 Y HA -0.042 4.509 4.550 0.001 0.000 0.287 23 Y C 2.087 177.938 175.900 -0.082 0.000 1.158 23 Y CA 0.794 58.851 58.100 -0.072 0.000 1.307 23 Y CB -0.669 37.814 38.460 0.038 0.000 1.036 23 Y HN 0.209 nan 8.280 nan 0.000 0.532 24 M N 0.095 119.728 119.600 0.054 0.000 2.160 24 M HA -0.076 4.405 4.480 0.002 0.000 0.264 24 M C 1.814 178.108 176.300 -0.010 0.000 1.073 24 M CA 1.774 57.097 55.300 0.038 0.000 1.142 24 M CB -0.130 32.494 32.600 0.040 0.000 1.358 24 M HN 0.104 nan 8.290 nan 0.000 0.422 25 E N -0.097 120.058 120.200 -0.075 0.000 2.077 25 E HA -0.253 4.098 4.350 0.002 0.000 0.193 25 E C 1.942 178.461 176.600 -0.135 0.000 0.989 25 E CA 1.332 57.671 56.400 -0.101 0.000 0.800 25 E CB -0.247 29.369 29.700 -0.140 0.000 0.746 25 E HN 0.510 nan 8.360 nan 0.000 0.452 26 K N 0.737 120.999 120.400 -0.229 0.000 2.211 26 K HA -0.193 4.128 4.320 0.002 0.000 0.204 26 K C 1.774 178.332 176.600 -0.070 0.000 1.047 26 K CA 1.160 57.333 56.287 -0.190 0.000 0.935 26 K CB 0.231 32.596 32.500 -0.225 0.000 0.728 26 K HN -0.010 nan 8.250 nan 0.000 0.452 27 E N 0.296 120.477 120.200 -0.031 0.000 2.140 27 E HA -0.026 4.325 4.350 0.002 0.000 0.191 27 E C 1.952 178.548 176.600 -0.007 0.000 0.973 27 E CA 0.627 57.026 56.400 -0.001 0.000 0.829 27 E CB 0.053 29.773 29.700 0.033 0.000 0.781 27 E HN 0.397 nan 8.360 nan 0.000 0.466 28 I N 0.902 121.470 120.570 -0.003 0.000 2.567 28 I HA -0.187 3.984 4.170 0.002 0.000 0.257 28 I C 0.971 177.071 176.117 -0.030 0.000 1.184 28 I CA 1.056 62.354 61.300 -0.004 0.000 1.451 28 I CB -0.013 37.997 38.000 0.017 0.000 1.089 28 I HN -0.200 nan 8.210 nan 0.000 0.441 29 K N 1.217 121.594 120.400 -0.038 0.000 3.045 29 K HA 0.299 4.620 4.320 0.002 0.000 0.214 29 K C -0.008 176.569 176.600 -0.039 0.000 1.213 29 K CA 0.093 56.356 56.287 -0.040 0.000 1.111 29 K CB 0.580 33.053 32.500 -0.044 0.000 1.454 29 K HN 0.155 nan 8.250 nan 0.000 0.498 30 E N -0.146 120.031 120.200 -0.038 0.000 2.321 30 E HA 0.023 4.374 4.350 0.002 0.000 0.158 30 E C -0.019 176.558 176.600 -0.038 0.000 0.877 30 E CA 0.234 56.615 56.400 -0.032 0.000 1.344 30 E CB 0.560 30.245 29.700 -0.025 0.000 1.630 30 E HN -0.005 nan 8.360 nan 0.000 0.669 31 K N 0.040 120.408 120.400 -0.053 0.000 2.608 31 K HA 0.171 4.492 4.320 0.002 0.000 0.214 31 K C -0.272 176.267 176.600 -0.102 0.000 1.469 31 K CA 0.037 56.280 56.287 -0.075 0.000 1.012 31 K CB 0.518 32.968 32.500 -0.083 0.000 1.211 31 K HN 0.006 nan 8.250 nan 0.000 0.627 32 N N 1.661 120.311 118.700 -0.084 0.000 2.669 32 N HA -0.194 4.547 4.740 0.002 0.000 0.266 32 N C -1.260 174.168 175.510 -0.137 0.000 1.024 32 N CA 0.433 53.432 53.050 -0.085 0.000 0.766 32 N CB -0.960 37.487 38.487 -0.068 0.000 0.898 32 N HN 0.207 nan 8.380 nan 0.000 0.548 33 L N 0.898 122.019 121.223 -0.171 0.000 2.371 33 L HA 0.404 4.745 4.340 0.002 0.000 0.272 33 L C -1.188 175.587 176.870 -0.159 0.000 1.124 33 L CA -1.690 52.953 54.840 -0.328 0.000 0.816 33 L CB 0.655 42.472 42.059 -0.404 0.000 1.129 33 L HN 0.187 nan 8.230 nan 0.000 0.448 34 P HA 0.121 nan 4.420 nan 0.000 0.226 34 P C -0.728 176.684 177.300 0.186 0.000 1.783 34 P CA 0.280 63.394 63.100 0.024 0.000 0.980 34 P CB 0.233 31.950 31.700 0.027 0.000 1.967 35 L N 0.604 121.939 121.223 0.186 0.000 2.346 35 L HA 0.507 4.848 4.340 0.002 0.000 0.274 35 L C -0.214 176.745 176.870 0.148 0.000 1.007 35 L CA -0.758 54.232 54.840 0.250 0.000 0.818 35 L CB 2.710 44.966 42.059 0.329 0.000 1.284 35 L HN 0.040 nan 8.230 nan 0.000 0.424 36 E N 5.629 125.923 120.200 0.157 0.000 2.244 36 E HA 0.407 4.758 4.350 0.002 0.000 0.260 36 E C -1.750 174.986 176.600 0.228 0.000 0.884 36 E CA -0.666 55.802 56.400 0.112 0.000 0.777 36 E CB 1.758 31.470 29.700 0.020 0.000 1.197 36 E HN 0.616 nan 8.360 nan 0.000 0.416 37 L N 2.232 123.552 121.223 0.162 0.000 2.342 37 L HA 0.819 5.160 4.340 0.002 0.000 0.271 37 L C -0.704 176.236 176.870 0.116 0.000 1.008 37 L CA -0.471 54.470 54.840 0.168 0.000 0.818 37 L CB 2.063 44.171 42.059 0.083 0.000 1.296 37 L HN 0.548 nan 8.230 nan 0.000 0.427 38 T N 1.262 115.877 114.554 0.102 0.000 2.903 38 T HA 0.603 4.953 4.350 0.002 0.000 0.299 38 T C -1.077 173.572 174.700 -0.085 0.000 1.093 38 T CA -0.726 61.358 62.100 -0.025 0.000 1.002 38 T CB 1.925 70.741 68.868 -0.086 0.000 1.127 38 T HN 0.877 nan 8.240 nan 0.000 0.488 39 L N 2.923 124.077 121.223 -0.115 0.000 2.356 39 L HA 0.791 5.132 4.340 0.002 0.000 0.277 39 L C -1.372 175.456 176.870 -0.070 0.000 0.996 39 L CA -0.980 53.819 54.840 -0.069 0.000 0.822 39 L CB 1.589 43.639 42.059 -0.015 0.000 1.256 39 L HN 0.674 nan 8.230 nan 0.000 0.413 40 V N 3.568 123.457 119.914 -0.043 0.000 2.427 40 V HA 0.485 4.606 4.120 0.002 0.000 0.286 40 V C -0.428 175.688 176.094 0.036 0.000 1.034 40 V CA -0.488 61.818 62.300 0.011 0.000 0.893 40 V CB 1.509 33.336 31.823 0.007 0.000 0.982 40 V HN 0.736 nan 8.190 nan 0.000 0.452 41 E N 3.499 123.738 120.200 0.064 0.000 2.224 41 E HA 0.701 5.052 4.350 0.002 0.000 0.265 41 E C 0.417 177.049 176.600 0.054 0.000 0.878 41 E CA -0.041 56.391 56.400 0.053 0.000 0.759 41 E CB 1.890 31.623 29.700 0.055 0.000 1.164 41 E HN 0.594 nan 8.360 nan 0.000 0.414 42 A N 3.514 126.358 122.820 0.041 0.000 1.855 42 A HA 0.007 4.328 4.320 0.002 0.000 0.215 42 A C 1.149 178.750 177.584 0.029 0.000 1.191 42 A CA 1.388 53.446 52.037 0.034 0.000 0.613 42 A CB -0.816 18.199 19.000 0.025 0.000 0.829 42 A HN 0.715 nan 8.150 nan 0.000 0.442 43 S N -0.426 115.290 115.700 0.027 0.000 2.600 43 S HA 0.294 4.764 4.470 0.002 0.000 0.265 43 S C -1.353 173.261 174.600 0.023 0.000 1.325 43 S CA -0.473 57.739 58.200 0.019 0.000 1.002 43 S CB 0.697 63.908 63.200 0.018 0.000 0.921 43 S HN 0.269 nan 8.310 nan 0.000 0.554 44 P HA -0.014 nan 4.420 nan 0.000 0.230 44 P C 0.215 177.527 177.300 0.020 0.000 1.158 44 P CA 0.765 63.874 63.100 0.016 0.000 0.769 44 P CB -0.055 31.649 31.700 0.006 0.000 0.807 45 R N -0.369 120.144 120.500 0.022 0.000 2.939 45 R HA 0.643 4.984 4.340 0.002 0.000 0.254 45 R C -0.440 175.880 176.300 0.032 0.000 1.123 45 R CA -1.050 55.065 56.100 0.025 0.000 1.020 45 R CB 1.392 31.704 30.300 0.020 0.000 1.206 45 R HN -0.187 nan 8.270 nan 0.000 0.491 46 V N -2.871 117.062 119.914 0.032 0.000 2.881 46 V HA 0.849 4.970 4.120 0.002 0.000 0.316 46 V C 0.612 176.726 176.094 0.034 0.000 1.070 46 V CA 0.249 62.570 62.300 0.035 0.000 0.976 46 V CB 1.004 32.846 31.823 0.032 0.000 1.038 46 V HN 1.130 nan 8.190 nan 0.000 0.446 47 G N 0.208 109.031 108.800 0.038 0.000 2.316 47 G HA2 0.160 4.121 3.960 0.002 0.000 0.203 47 G HA3 0.160 4.121 3.960 0.002 0.000 0.203 47 G C 1.554 176.492 174.900 0.063 0.000 0.999 47 G CA 0.677 45.801 45.100 0.041 0.000 0.649 47 G HN 2.600 nan 8.290 nan 0.000 0.489 48 G N 1.432 110.276 108.800 0.073 0.000 2.685 48 G HA2 -0.412 3.549 3.960 0.002 0.000 0.329 48 G HA3 -0.412 3.549 3.960 0.002 0.000 0.329 48 G C 1.305 176.308 174.900 0.171 0.000 1.271 48 G CA 1.669 46.831 45.100 0.104 0.000 1.003 48 G HN 1.082 nan 8.290 nan 0.000 0.549 49 K N 0.437 120.941 120.400 0.173 0.000 2.211 49 K HA 0.002 4.323 4.320 0.002 0.000 0.204 49 K C 1.611 178.325 176.600 0.189 0.000 1.047 49 K CA 0.871 57.284 56.287 0.210 0.000 0.935 49 K CB -0.231 32.264 32.500 -0.009 0.000 0.728 49 K HN 0.580 nan 8.250 nan 0.000 0.452 50 I N 2.928 123.566 120.570 0.114 0.000 2.389 50 I HA -0.038 4.133 4.170 0.002 0.000 0.295 50 I C -0.230 175.956 176.117 0.114 0.000 1.117 50 I CA 0.338 61.692 61.300 0.089 0.000 1.317 50 I CB 0.054 38.082 38.000 0.048 0.000 1.431 50 I HN 0.018 nan 8.210 nan 0.000 0.521 51 Q N 4.824 124.711 119.800 0.145 0.000 2.274 51 Q HA 0.418 4.759 4.340 0.002 0.000 0.268 51 Q C -1.002 175.048 176.000 0.084 0.000 1.015 51 Q CA -0.627 55.245 55.803 0.116 0.000 0.775 51 Q CB 2.619 31.442 28.738 0.142 0.000 1.256 51 Q HN 0.437 nan 8.270 nan 0.000 0.442 52 T N 1.923 116.505 114.554 0.047 0.000 2.791 52 T HA 0.476 4.827 4.350 0.002 0.000 0.288 52 T C -0.416 174.300 174.700 0.027 0.000 0.999 52 T CA -0.580 61.538 62.100 0.031 0.000 0.952 52 T CB 1.020 69.897 68.868 0.016 0.000 0.938 52 T HN 0.441 nan 8.240 nan 0.000 0.444 53 V N 1.731 121.661 119.914 0.026 0.000 2.715 53 V HA 0.776 4.897 4.120 0.002 0.000 0.310 53 V C -0.938 175.179 176.094 0.038 0.000 1.054 53 V CA -1.034 61.280 62.300 0.023 0.000 0.928 53 V CB 1.762 33.592 31.823 0.010 0.000 1.007 53 V HN 0.729 nan 8.190 nan 0.000 0.437 54 K N 3.302 123.728 120.400 0.043 0.000 2.292 54 K HA 0.727 5.048 4.320 0.002 0.000 0.257 54 K C -1.203 175.438 176.600 0.069 0.000 0.940 54 K CA -0.697 55.630 56.287 0.067 0.000 0.811 54 K CB 2.303 34.835 32.500 0.055 0.000 1.120 54 K HN 0.746 nan 8.250 nan 0.000 0.428 55 K N 2.193 122.661 120.400 0.114 0.000 2.581 55 K HA 0.123 4.444 4.320 0.002 0.000 0.249 55 K C -1.486 175.194 176.600 0.132 0.000 0.966 55 K CA -0.749 55.603 56.287 0.108 0.000 0.811 55 K CB 1.714 34.279 32.500 0.107 0.000 1.223 55 K HN 0.648 nan 8.250 nan 0.000 0.438 56 D N 1.939 122.357 120.400 0.031 0.000 2.697 56 D HA -0.186 4.455 4.640 0.002 0.000 0.238 56 D C 0.737 176.914 176.300 -0.206 0.000 1.152 56 D CA 1.677 55.635 54.000 -0.070 0.000 0.666 56 D CB -1.174 39.584 40.800 -0.068 0.000 1.037 56 D HN 1.110 nan 8.370 nan 0.000 0.423 57 G N -1.177 107.562 108.800 -0.101 0.000 2.175 57 G HA2 -0.391 3.570 3.960 0.002 0.000 0.265 57 G HA3 -0.391 3.570 3.960 0.002 0.000 0.265 57 G C 0.174 175.027 174.900 -0.079 0.000 0.979 57 G CA 0.805 45.841 45.100 -0.106 0.000 0.663 57 G HN 0.491 nan 8.290 nan 0.000 0.533 58 Y N -0.719 119.596 120.300 0.025 0.000 2.374 58 Y HA 0.721 5.272 4.550 0.002 0.000 0.322 58 Y C 1.056 176.977 175.900 0.034 0.000 1.275 58 Y CA -1.196 56.922 58.100 0.029 0.000 1.307 58 Y CB 1.043 39.509 38.460 0.011 0.000 1.282 58 Y HN 0.076 nan 8.280 nan 0.000 0.509 59 I N 4.101 124.821 120.570 0.250 0.000 2.595 59 I HA 0.276 4.447 4.170 0.002 0.000 0.276 59 I C -1.145 175.020 176.117 0.079 0.000 1.109 59 I CA -0.357 61.028 61.300 0.141 0.000 1.084 59 I CB 0.749 38.845 38.000 0.160 0.000 1.206 59 I HN 0.409 nan 8.210 nan 0.000 0.486 60 I N 2.022 122.615 120.570 0.038 0.000 2.354 60 I HA 0.522 4.693 4.170 0.002 0.000 0.292 60 I C -0.227 175.889 176.117 -0.003 0.000 0.989 60 I CA -0.426 60.867 61.300 -0.013 0.000 1.188 60 I CB 1.505 39.469 38.000 -0.060 0.000 1.342 60 I HN 0.277 nan 8.210 nan 0.000 0.457 61 E N 7.068 127.259 120.200 -0.015 0.000 2.052 61 E HA 0.220 4.571 4.350 0.002 0.000 0.283 61 E C 0.478 177.107 176.600 0.050 0.000 1.071 61 E CA -0.228 56.174 56.400 0.003 0.000 0.851 61 E CB 1.190 30.861 29.700 -0.048 0.000 1.066 61 E HN 0.703 nan 8.360 nan 0.000 0.396 62 R N 1.333 121.899 120.500 0.111 0.000 2.120 62 R HA -0.097 4.244 4.340 0.002 0.000 0.234 62 R C 1.412 177.952 176.300 0.400 0.000 1.123 62 R CA 1.363 57.589 56.100 0.209 0.000 0.975 62 R CB 0.115 30.533 30.300 0.198 0.000 0.866 62 R HN 0.451 nan 8.270 nan 0.000 0.446 63 G N 0.647 109.630 108.800 0.305 0.000 2.710 63 G HA2 0.170 4.131 3.960 0.002 0.000 0.198 63 G HA3 0.170 4.131 3.960 0.002 0.000 0.198 63 G C -2.292 172.572 174.900 -0.059 0.000 1.797 63 G CA -0.544 44.578 45.100 0.037 0.000 0.759 63 G HN -0.010 nan 8.290 nan 0.000 0.808 64 P HA 0.099 nan 4.420 nan 0.000 0.258 64 P C -0.007 177.251 177.300 -0.071 0.000 1.187 64 P CA 0.386 63.435 63.100 -0.084 0.000 0.767 64 P CB 1.053 32.723 31.700 -0.051 0.000 0.770 65 D N 2.242 122.582 120.400 -0.099 0.000 2.165 65 D HA -0.060 4.581 4.640 0.002 0.000 0.213 65 D C 0.566 176.694 176.300 -0.286 0.000 0.983 65 D CA 1.325 55.221 54.000 -0.173 0.000 0.881 65 D CB 0.573 41.299 40.800 -0.123 0.000 1.028 65 D HN 0.434 nan 8.370 nan 0.000 0.457 66 S N -1.667 113.908 115.700 -0.208 0.000 2.973 66 S HA 0.607 5.078 4.470 0.002 0.000 0.317 66 S C -0.955 173.696 174.600 0.085 0.000 1.196 66 S CA -0.831 57.241 58.200 -0.214 0.000 0.894 66 S CB 1.555 64.604 63.200 -0.251 0.000 1.292 66 S HN 0.269 nan 8.310 nan 0.000 0.614 67 F N -0.833 119.258 119.950 0.235 0.000 2.619 67 F HA 0.786 5.313 4.527 0.001 0.000 0.308 67 F C -1.330 174.682 175.800 0.354 0.000 1.097 67 F CA -1.499 56.665 58.000 0.274 0.000 0.953 67 F CB 0.453 39.523 39.000 0.116 0.000 1.287 67 F HN 0.566 nan 8.300 nan 0.000 0.446 68 L N 3.052 124.589 121.223 0.524 0.000 2.534 68 L HA 0.155 4.496 4.340 0.002 0.000 0.271 68 L C 1.526 178.533 176.870 0.228 0.000 1.178 68 L CA 0.759 55.644 54.840 0.074 0.000 0.907 68 L CB 0.294 42.371 42.059 0.030 0.000 1.164 68 L HN 0.982 nan 8.230 nan 0.000 0.482 69 E N 3.883 124.123 120.200 0.066 0.000 2.106 69 E HA -0.219 4.132 4.350 0.002 0.000 0.192 69 E C 1.798 178.454 176.600 0.093 0.000 0.984 69 E CA 1.115 57.611 56.400 0.159 0.000 0.806 69 E CB 0.151 29.888 29.700 0.062 0.000 0.750 69 E HN 0.766 nan 8.360 nan 0.000 0.458 70 R N 0.768 121.277 120.500 0.015 0.000 2.293 70 R HA -0.051 4.290 4.340 0.002 0.000 0.219 70 R C 0.451 176.766 176.300 0.025 0.000 1.091 70 R CA 0.857 56.963 56.100 0.010 0.000 1.004 70 R CB -0.287 30.002 30.300 -0.018 0.000 0.865 70 R HN -0.141 nan 8.270 nan 0.000 0.469 71 K N 1.964 122.390 120.400 0.043 0.000 2.206 71 K HA 0.120 4.441 4.320 0.002 0.000 0.268 71 K C 0.167 176.771 176.600 0.006 0.000 1.111 71 K CA -0.230 56.073 56.287 0.026 0.000 0.955 71 K CB 1.014 33.535 32.500 0.035 0.000 1.406 71 K HN 0.136 nan 8.250 nan 0.000 0.427 72 K N 0.491 120.893 120.400 0.004 0.000 2.049 72 K HA -0.314 4.007 4.320 0.002 0.000 0.219 72 K C 2.049 178.631 176.600 -0.031 0.000 1.056 72 K CA 2.444 58.729 56.287 -0.003 0.000 0.946 72 K CB -0.383 32.114 32.500 -0.005 0.000 0.723 72 K HN 0.572 nan 8.250 nan 0.000 0.453 73 S N 1.005 116.677 115.700 -0.046 0.000 2.413 73 S HA -0.289 4.182 4.470 0.002 0.000 0.237 73 S C 2.141 176.682 174.600 -0.099 0.000 1.044 73 S CA 1.366 59.531 58.200 -0.059 0.000 1.024 73 S CB -0.588 62.579 63.200 -0.054 0.000 0.829 73 S HN 0.432 nan 8.310 nan 0.000 0.475 74 A N 3.509 126.207 122.820 -0.204 0.000 1.823 74 A HA 0.145 4.466 4.320 0.002 0.000 0.214 74 A C 0.559 177.902 177.584 -0.401 0.000 1.225 74 A CA 1.088 52.831 52.037 -0.490 0.000 0.604 74 A CB -1.603 16.823 19.000 -0.956 0.000 0.878 74 A HN 0.586 nan 8.150 nan 0.000 0.450 75 P HA -0.214 nan 4.420 nan 0.000 0.218 75 P C 1.389 178.705 177.300 0.027 0.000 1.148 75 P CA 1.865 64.992 63.100 0.045 0.000 0.822 75 P CB -0.103 31.703 31.700 0.177 0.000 0.784 76 Q N 0.510 120.317 119.800 0.011 0.000 2.077 76 Q HA -0.185 4.156 4.340 0.002 0.000 0.206 76 Q C 2.198 178.248 176.000 0.083 0.000 0.989 76 Q CA 1.481 57.313 55.803 0.048 0.000 0.853 76 Q CB -1.517 27.242 28.738 0.036 0.000 0.907 76 Q HN 0.137 nan 8.270 nan 0.000 0.418 77 L N -0.377 120.890 121.223 0.072 0.000 2.042 77 L HA -0.144 4.197 4.340 0.002 0.000 0.210 77 L C 2.179 179.029 176.870 -0.034 0.000 1.076 77 L CA 1.750 56.636 54.840 0.077 0.000 0.749 77 L CB -0.808 41.253 42.059 0.002 0.000 0.893 77 L HN 0.216 nan 8.230 nan 0.000 0.432 78 V N -0.167 119.727 119.914 -0.034 0.000 2.324 78 V HA -0.376 3.745 4.120 0.002 0.000 0.250 78 V C 2.580 178.682 176.094 0.014 0.000 1.060 78 V CA 2.360 64.651 62.300 -0.016 0.000 1.042 78 V CB -0.867 30.988 31.823 0.052 0.000 0.650 78 V HN 0.497 nan 8.190 nan 0.000 0.450 79 K N -0.089 120.342 120.400 0.052 0.000 1.973 79 K HA -0.171 4.150 4.320 0.002 0.000 0.212 79 K C 1.999 178.652 176.600 0.089 0.000 1.047 79 K CA 1.732 58.064 56.287 0.075 0.000 0.937 79 K CB -0.501 32.049 32.500 0.083 0.000 0.721 79 K HN 0.449 nan 8.250 nan 0.000 0.440 80 D N 1.008 121.482 120.400 0.124 0.000 2.172 80 D HA -0.189 4.452 4.640 0.002 0.000 0.196 80 D C 1.646 178.043 176.300 0.161 0.000 0.999 80 D CA 1.118 55.239 54.000 0.201 0.000 0.856 80 D CB -0.100 40.923 40.800 0.371 0.000 0.934 80 D HN 0.031 nan 8.370 nan 0.000 0.453 81 L N 0.206 121.422 121.223 -0.012 0.000 2.599 81 L HA 0.198 4.539 4.340 0.002 0.000 0.230 81 L C 0.751 177.624 176.870 0.004 0.000 1.141 81 L CA 0.520 55.295 54.840 -0.109 0.000 0.877 81 L CB -0.505 41.368 42.059 -0.310 0.000 1.009 81 L HN 0.105 nan 8.230 nan 0.000 0.447 82 G N 0.619 109.455 108.800 0.059 0.000 2.342 82 G HA2 -0.261 3.700 3.960 0.002 0.000 0.267 82 G HA3 -0.261 3.700 3.960 0.002 0.000 0.267 82 G C 0.330 175.315 174.900 0.141 0.000 0.922 82 G CA 0.597 45.759 45.100 0.103 0.000 1.342 82 G HN 0.392 nan 8.290 nan 0.000 0.430 83 L N -0.398 120.883 121.223 0.097 0.000 3.759 83 L HA 0.181 4.522 4.340 0.002 0.000 0.355 83 L C 1.878 178.687 176.870 -0.102 0.000 1.271 83 L CA -0.156 54.653 54.840 -0.052 0.000 1.142 83 L CB 0.067 42.061 42.059 -0.108 0.000 1.474 83 L HN 0.447 nan 8.230 nan 0.000 0.624 84 E N 0.737 120.975 120.200 0.065 0.000 2.219 84 E HA -0.219 4.132 4.350 0.002 0.000 0.198 84 E C 1.043 177.670 176.600 0.046 0.000 0.998 84 E CA 1.328 57.766 56.400 0.063 0.000 0.818 84 E CB -0.089 29.670 29.700 0.099 0.000 0.741 84 E HN 0.579 nan 8.360 nan 0.000 0.477 85 H N -0.273 118.811 119.070 0.023 0.000 3.383 85 H HA 0.067 4.624 4.556 0.002 0.000 0.283 85 H C 0.894 176.225 175.328 0.006 0.000 1.218 85 H CA 0.480 56.537 56.048 0.016 0.000 1.223 85 H CB -0.443 29.327 29.762 0.013 0.000 1.352 85 H HN 0.209 nan 8.280 nan 0.000 0.654 86 L N -0.148 120.967 121.223 -0.180 0.000 4.194 86 L HA 0.161 4.502 4.340 0.002 0.000 0.409 86 L C 0.367 177.175 176.870 -0.104 0.000 1.084 86 L CA -0.152 54.578 54.840 -0.184 0.000 1.510 86 L CB 0.604 42.487 42.059 -0.293 0.000 1.780 86 L HN 0.137 nan 8.230 nan 0.000 0.634 87 L N 3.234 124.429 121.223 -0.047 0.000 2.559 87 L HA 0.120 4.460 4.340 0.002 0.000 0.274 87 L C -0.162 176.725 176.870 0.028 0.000 1.205 87 L CA 0.187 55.027 54.840 0.001 0.000 0.907 87 L CB 0.672 42.759 42.059 0.047 0.000 1.153 87 L HN -0.045 nan 8.230 nan 0.000 0.490 88 V N 1.322 121.277 119.914 0.067 0.000 2.569 88 V HA 0.424 4.545 4.120 0.002 0.000 0.301 88 V C -0.170 176.119 176.094 0.326 0.000 1.044 88 V CA -0.886 61.516 62.300 0.170 0.000 0.874 88 V CB 1.464 33.409 31.823 0.203 0.000 1.002 88 V HN 0.728 nan 8.190 nan 0.000 0.424 89 N N 3.296 122.119 118.700 0.204 0.000 2.381 89 N HA 0.245 4.986 4.740 0.002 0.000 0.254 89 N C -0.141 175.336 175.510 -0.055 0.000 1.264 89 N CA -0.104 53.047 53.050 0.169 0.000 0.942 89 N CB 0.789 39.308 38.487 0.054 0.000 1.190 89 N HN 1.003 nan 8.380 nan 0.000 0.495 90 N N -0.973 117.530 118.700 -0.329 0.000 2.525 90 N HA 0.316 5.057 4.740 0.002 0.000 0.271 90 N C -0.982 174.237 175.510 -0.485 0.000 1.194 90 N CA -0.825 51.650 53.050 -0.958 0.000 0.964 90 N CB 0.845 38.902 38.487 -0.717 0.000 1.126 90 N HN 0.376 nan 8.380 nan 0.000 0.452 91 A N 1.804 124.304 122.820 -0.533 0.000 2.415 91 A HA 0.237 4.558 4.320 0.002 0.000 0.309 91 A C 0.762 178.193 177.584 -0.256 0.000 1.356 91 A CA -0.799 51.054 52.037 -0.306 0.000 0.998 91 A CB -0.915 17.917 19.000 -0.280 0.000 1.145 91 A HN 0.806 nan 8.150 nan 0.000 0.545 92 T N 0.503 114.955 114.554 -0.171 0.000 2.785 92 T HA 0.462 4.813 4.350 0.002 0.000 0.341 92 T C 0.606 175.235 174.700 -0.117 0.000 1.093 92 T CA 0.228 62.256 62.100 -0.120 0.000 1.103 92 T CB 0.872 69.693 68.868 -0.078 0.000 1.011 92 T HN 1.771 nan 8.240 nan 0.000 0.549 93 G N -0.254 108.493 108.800 -0.088 0.000 2.441 93 G HA2 0.449 4.410 3.960 0.002 0.000 0.294 93 G HA3 0.449 4.410 3.960 0.002 0.000 0.294 93 G C -1.677 173.182 174.900 -0.068 0.000 1.393 93 G CA -1.016 44.038 45.100 -0.076 0.000 0.796 93 G HN 0.949 nan 8.290 nan 0.000 0.494 94 Q N -0.397 119.359 119.800 -0.072 0.000 2.259 94 Q HA 0.678 5.019 4.340 0.002 0.000 0.246 94 Q C -0.301 175.569 176.000 -0.216 0.000 0.920 94 Q CA -0.302 55.394 55.803 -0.178 0.000 0.895 94 Q CB 0.986 29.579 28.738 -0.242 0.000 1.220 94 Q HN 0.473 nan 8.270 nan 0.000 0.439 95 S N 1.245 116.736 115.700 -0.348 0.000 2.638 95 S HA 0.663 5.134 4.470 0.002 0.000 0.302 95 S C -1.590 172.718 174.600 -0.487 0.000 1.096 95 S CA -0.497 57.580 58.200 -0.207 0.000 0.953 95 S CB 0.802 63.981 63.200 -0.036 0.000 1.107 95 S HN 0.537 nan 8.310 nan 0.000 0.503 96 Y N -0.737 119.630 120.300 0.111 0.000 2.638 96 Y HA 0.662 5.213 4.550 0.002 0.000 0.339 96 Y C -0.716 175.266 175.900 0.136 0.000 1.084 96 Y CA -1.114 57.035 58.100 0.081 0.000 1.068 96 Y CB 1.391 39.861 38.460 0.016 0.000 1.294 96 Y HN 0.301 nan 8.280 nan 0.000 0.480 97 V N 2.698 122.774 119.914 0.271 0.000 2.447 97 V HA 0.240 4.361 4.120 0.002 0.000 0.292 97 V C -1.010 175.171 176.094 0.146 0.000 1.021 97 V CA -0.655 61.765 62.300 0.200 0.000 0.850 97 V CB 1.542 33.448 31.823 0.138 0.000 1.005 97 V HN 0.543 nan 8.190 nan 0.000 0.426 98 L N 6.884 128.166 121.223 0.098 0.000 2.407 98 L HA 0.313 4.653 4.340 0.002 0.000 0.282 98 L C 0.706 177.548 176.870 -0.046 0.000 1.110 98 L CA 0.955 55.753 54.840 -0.069 0.000 0.863 98 L CB 0.887 42.840 42.059 -0.177 0.000 1.207 98 L HN 0.452 nan 8.230 nan 0.000 0.454 99 V N 5.393 125.315 119.914 0.014 0.000 2.298 99 V HA -0.028 4.093 4.120 0.002 0.000 0.226 99 V C 1.603 177.705 176.094 0.013 0.000 1.053 99 V CA 1.293 63.635 62.300 0.070 0.000 1.029 99 V CB -0.330 31.621 31.823 0.213 0.000 0.659 99 V HN 0.882 nan 8.190 nan 0.000 0.470 100 N N 0.479 119.197 118.700 0.030 0.000 2.476 100 N HA 0.145 4.886 4.740 0.002 0.000 0.234 100 N C 1.040 176.565 175.510 0.026 0.000 1.035 100 N CA 1.014 54.090 53.050 0.042 0.000 1.194 100 N CB -0.046 38.476 38.487 0.058 0.000 1.542 100 N HN 0.328 nan 8.380 nan 0.000 0.628 101 R N 1.392 121.896 120.500 0.006 0.000 2.868 101 R HA 0.512 4.853 4.340 0.002 0.000 0.289 101 R C -0.683 175.565 176.300 -0.087 0.000 1.443 101 R CA -0.521 55.572 56.100 -0.011 0.000 1.651 101 R CB -0.621 29.689 30.300 0.016 0.000 1.242 101 R HN 0.551 nan 8.270 nan 0.000 0.621 102 T N -1.623 112.825 114.554 -0.177 0.000 3.709 102 T HA 0.320 4.671 4.350 0.002 0.000 0.378 102 T C -0.778 173.661 174.700 -0.436 0.000 1.352 102 T CA -0.628 61.284 62.100 -0.313 0.000 1.144 102 T CB 0.655 69.272 68.868 -0.418 0.000 1.289 102 T HN 0.222 nan 8.240 nan 0.000 0.476 103 L N 4.372 125.397 121.223 -0.330 0.000 2.328 103 L HA 0.311 4.652 4.340 0.002 0.000 0.280 103 L C 0.318 177.124 176.870 -0.106 0.000 1.111 103 L CA -0.759 53.931 54.840 -0.248 0.000 0.909 103 L CB -0.121 41.755 42.059 -0.304 0.000 1.277 103 L HN 0.660 nan 8.230 nan 0.000 0.433 104 H N 3.015 122.140 119.070 0.092 0.000 2.722 104 H HA 0.199 4.756 4.556 0.001 0.000 0.328 104 H C -2.010 173.416 175.328 0.164 0.000 1.067 104 H CA -1.894 54.211 56.048 0.096 0.000 1.447 104 H CB 0.794 30.583 29.762 0.045 0.000 1.469 104 H HN 0.295 nan 8.280 nan 0.000 0.544 105 P HA 0.020 nan 4.420 nan 0.000 0.285 105 P C 0.416 177.671 177.300 -0.075 0.000 1.282 105 P CA -0.107 62.958 63.100 -0.058 0.000 0.778 105 P CB 0.681 32.333 31.700 -0.079 0.000 1.222 106 M N 0.210 119.707 119.600 -0.173 0.000 3.488 106 M HA 0.287 4.768 4.480 0.002 0.000 0.383 106 M C -3.180 173.064 176.300 -0.092 0.000 1.561 106 M CA -0.665 54.577 55.300 -0.097 0.000 0.689 106 M CB 0.210 32.769 32.600 -0.068 0.000 2.826 106 M HN 0.281 nan 8.290 nan 0.000 0.463 107 P HA 0.637 nan 4.420 nan 0.000 0.339 107 P C -0.745 176.522 177.300 -0.056 0.000 1.241 107 P CA -0.158 62.905 63.100 -0.061 0.000 1.415 107 P CB 1.572 33.244 31.700 -0.046 0.000 2.468 108 K N 0.281 120.654 120.400 -0.046 0.000 2.143 108 K HA 0.547 4.868 4.320 0.002 0.000 0.209 108 K C 1.126 177.707 176.600 -0.032 0.000 1.042 108 K CA 1.372 57.635 56.287 -0.040 0.000 1.000 108 K CB -1.231 31.248 32.500 -0.035 0.000 1.134 108 K HN 0.805 nan 8.250 nan 0.000 0.456 131 G N -0.043 108.755 108.800 -0.003 0.000 2.268 131 G HA2 -0.222 3.739 3.960 0.002 0.000 0.240 131 G HA3 -0.222 3.739 3.960 0.002 0.000 0.240 131 G C 1.035 175.936 174.900 0.001 0.000 1.010 131 G CA 1.183 46.283 45.100 -0.000 0.000 0.618 131 G HN 0.814 nan 8.290 nan 0.000 0.516 132 K N 0.452 120.850 120.400 -0.004 0.000 2.202 132 K HA 0.490 4.811 4.320 0.002 0.000 0.201 132 K C 2.758 179.358 176.600 -0.001 0.000 1.051 132 K CA 1.282 57.564 56.287 -0.008 0.000 0.977 132 K CB -0.408 32.084 32.500 -0.014 0.000 0.792 132 K HN 0.623 nan 8.250 nan 0.000 0.469 133 A N 1.689 124.511 122.820 0.003 0.000 1.930 133 A HA -0.077 4.244 4.320 0.002 0.000 0.215 133 A C 2.488 180.087 177.584 0.025 0.000 1.176 133 A CA 1.702 53.745 52.037 0.011 0.000 0.632 133 A CB -0.543 18.460 19.000 0.005 0.000 0.819 133 A HN 0.300 nan 8.150 nan 0.000 0.445 134 R N -0.401 120.111 120.500 0.020 0.000 2.115 134 R HA 0.204 4.545 4.340 0.002 0.000 0.230 134 R C 2.381 178.709 176.300 0.045 0.000 1.111 134 R CA 2.041 58.157 56.100 0.027 0.000 0.976 134 R CB -1.514 28.794 30.300 0.014 0.000 0.870 134 R HN 0.820 nan 8.270 nan 0.000 0.445 135 A N 0.378 123.223 122.820 0.042 0.000 1.930 135 A HA 0.429 4.750 4.320 0.002 0.000 0.215 135 A C 2.766 180.406 177.584 0.093 0.000 1.176 135 A CA 1.289 53.362 52.037 0.060 0.000 0.632 135 A CB -0.558 18.462 19.000 0.032 0.000 0.819 135 A HN 0.826 nan 8.150 nan 0.000 0.445 136 A N -0.398 122.462 122.820 0.066 0.000 1.930 136 A HA -0.109 4.212 4.320 0.002 0.000 0.217 136 A C 2.239 179.909 177.584 0.143 0.000 1.175 136 A CA 1.786 53.874 52.037 0.084 0.000 0.627 136 A CB -0.511 18.512 19.000 0.039 0.000 0.815 136 A HN 0.607 nan 8.150 nan 0.000 0.443 137 M N -0.572 119.099 119.600 0.119 0.000 2.132 137 M HA -0.136 4.345 4.480 0.002 0.000 0.263 137 M C 0.934 177.335 176.300 0.168 0.000 1.065 137 M CA 2.036 57.421 55.300 0.142 0.000 1.122 137 M CB -0.262 32.412 32.600 0.123 0.000 1.365 137 M HN 0.291 nan 8.290 nan 0.000 0.411 138 D N -0.290 120.201 120.400 0.152 0.000 2.264 138 D HA -0.126 4.515 4.640 0.002 0.000 0.208 138 D C 1.576 177.953 176.300 0.129 0.000 0.966 138 D CA 1.070 55.153 54.000 0.139 0.000 0.864 138 D CB -0.195 40.671 40.800 0.110 0.000 0.933 138 D HN 0.393 nan 8.370 nan 0.000 0.499 139 F N 0.962 120.932 119.950 0.033 0.000 2.147 139 F HA 0.062 4.590 4.527 0.002 0.000 0.291 139 F C 2.225 178.026 175.800 0.003 0.000 1.093 139 F CA 0.593 58.601 58.000 0.013 0.000 1.263 139 F CB -0.134 38.870 39.000 0.006 0.000 1.036 139 F HN -0.219 nan 8.300 nan 0.000 0.481 140 I N 0.388 121.071 120.570 0.188 0.000 2.226 140 I HA -0.227 3.944 4.170 0.002 0.000 0.245 140 I C 0.363 176.459 176.117 -0.034 0.000 1.100 140 I CA 1.179 62.529 61.300 0.083 0.000 1.374 140 I CB -0.321 37.752 38.000 0.123 0.000 1.057 140 I HN -0.011 nan 8.210 nan 0.000 0.413 141 L N 1.464 122.696 121.223 0.015 0.000 2.506 141 L HA 0.397 4.738 4.340 0.002 0.000 0.247 141 L C -2.403 174.476 176.870 0.015 0.000 1.141 141 L CA -1.823 52.984 54.840 -0.056 0.000 0.973 141 L CB 0.019 42.124 42.059 0.078 0.000 1.319 141 L HN -0.147 nan 8.230 nan 0.000 0.455 142 P HA 0.019 nan 4.420 nan 0.000 0.271 142 P C 0.088 177.433 177.300 0.074 0.000 1.238 142 P CA -0.058 63.018 63.100 -0.040 0.000 0.794 142 P CB 0.648 32.264 31.700 -0.139 0.000 0.959 143 A N 1.081 123.960 122.820 0.098 0.000 2.346 143 A HA 0.302 4.623 4.320 0.002 0.000 0.252 143 A C 0.588 178.212 177.584 0.067 0.000 1.089 143 A CA 0.016 52.136 52.037 0.139 0.000 0.797 143 A CB -0.366 18.685 19.000 0.086 0.000 1.047 143 A HN 0.471 nan 8.150 nan 0.000 0.494 144 S N -0.163 115.539 115.700 0.004 0.000 2.549 144 S HA 0.095 4.566 4.470 0.002 0.000 0.286 144 S C 1.113 175.726 174.600 0.021 0.000 1.314 144 S CA -0.061 58.114 58.200 -0.041 0.000 1.062 144 S CB 0.218 63.192 63.200 -0.376 0.000 0.865 144 S HN 0.655 nan 8.310 nan 0.000 0.498 145 K N 2.126 122.542 120.400 0.028 0.000 1.974 145 K HA -0.022 4.299 4.320 0.002 0.000 0.211 145 K C 1.223 177.868 176.600 0.075 0.000 1.039 145 K CA 1.050 57.357 56.287 0.034 0.000 0.947 145 K CB -0.676 31.829 32.500 0.008 0.000 0.735 145 K HN 0.699 nan 8.250 nan 0.000 0.441 146 T N 1.079 115.686 114.554 0.089 0.000 2.802 146 T HA 0.002 4.353 4.350 0.002 0.000 0.305 146 T C 0.700 175.515 174.700 0.192 0.000 1.053 146 T CA 0.002 62.166 62.100 0.108 0.000 1.058 146 T CB 0.648 69.568 68.868 0.086 0.000 0.988 146 T HN 0.351 nan 8.240 nan 0.000 0.539 147 K N 1.540 122.018 120.400 0.130 0.000 2.397 147 K HA 0.247 4.568 4.320 0.002 0.000 0.202 147 K C -0.221 176.375 176.600 -0.008 0.000 1.022 147 K CA -0.427 55.921 56.287 0.100 0.000 1.141 147 K CB 0.435 32.955 32.500 0.034 0.000 0.857 147 K HN 0.395 nan 8.250 nan 0.000 0.514 148 D N 1.907 122.336 120.400 0.049 0.000 2.255 148 D HA 0.038 4.679 4.640 0.002 0.000 0.249 148 D C -0.670 175.655 176.300 0.041 0.000 1.078 148 D CA -0.152 53.854 54.000 0.009 0.000 0.896 148 D CB 1.460 42.276 40.800 0.027 0.000 1.194 148 D HN 0.193 nan 8.370 nan 0.000 0.429 149 D N 0.710 121.101 120.400 -0.015 0.000 2.378 149 D HA 0.074 4.715 4.640 0.002 0.000 0.238 149 D C -0.248 176.103 176.300 0.085 0.000 1.180 149 D CA 0.512 54.530 54.000 0.031 0.000 0.895 149 D CB 0.574 41.364 40.800 -0.015 0.000 1.192 149 D HN 0.381 nan 8.370 nan 0.000 0.438 150 Q N -0.796 119.071 119.800 0.112 0.000 2.630 150 Q HA 0.444 4.785 4.340 0.002 0.000 0.295 150 Q C -1.318 174.722 176.000 0.066 0.000 0.944 150 Q CA -1.067 54.788 55.803 0.085 0.000 0.766 150 Q CB 0.643 29.444 28.738 0.105 0.000 1.471 150 Q HN 0.383 nan 8.270 nan 0.000 0.416 151 S N 0.291 116.021 115.700 0.050 0.000 2.601 151 S HA 0.311 4.782 4.470 0.002 0.000 0.271 151 S C 1.147 175.787 174.600 0.067 0.000 1.305 151 S CA -0.766 57.456 58.200 0.037 0.000 1.022 151 S CB 0.505 63.716 63.200 0.018 0.000 0.940 151 S HN 0.673 nan 8.310 nan 0.000 0.525 152 L N 2.114 123.383 121.223 0.077 0.000 2.043 152 L HA -0.070 4.271 4.340 0.002 0.000 0.212 152 L C 2.858 179.902 176.870 0.290 0.000 1.075 152 L CA 1.677 56.620 54.840 0.170 0.000 0.752 152 L CB -1.373 40.851 42.059 0.274 0.000 0.891 152 L HN 0.988 nan 8.230 nan 0.000 0.432 153 G N -0.565 108.362 108.800 0.212 0.000 2.440 153 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 153 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 153 G C 1.474 176.457 174.900 0.139 0.000 1.154 153 G CA 0.889 46.106 45.100 0.195 0.000 0.767 153 G HN 0.461 nan 8.290 nan 0.000 0.552 154 E N -0.523 119.731 120.200 0.090 0.000 2.051 154 E HA -0.150 4.201 4.350 0.002 0.000 0.192 154 E C 2.082 178.691 176.600 0.015 0.000 0.991 154 E CA 0.826 57.254 56.400 0.047 0.000 0.799 154 E CB -0.288 29.438 29.700 0.043 0.000 0.748 154 E HN 0.375 nan 8.360 nan 0.000 0.449 155 F N 0.381 120.236 119.950 -0.158 0.000 2.069 155 F HA -0.236 4.291 4.527 0.001 0.000 0.298 155 F C 1.699 177.267 175.800 -0.387 0.000 1.113 155 F CA 1.697 59.494 58.000 -0.339 0.000 1.214 155 F CB -0.439 38.238 39.000 -0.538 0.000 0.978 155 F HN 0.031 nan 8.300 nan 0.000 0.474 156 F N 0.449 120.294 119.950 -0.174 0.000 2.084 156 F HA -0.015 4.513 4.527 0.001 0.000 0.296 156 F C 2.703 178.363 175.800 -0.232 0.000 1.111 156 F CA 1.625 59.459 58.000 -0.277 0.000 1.224 156 F CB -1.155 37.808 39.000 -0.062 0.000 0.991 156 F HN -0.204 nan 8.300 nan 0.000 0.471 157 R N 0.089 120.629 120.500 0.067 0.000 2.211 157 R HA -0.205 4.136 4.340 0.002 0.000 0.240 157 R C 2.280 178.541 176.300 -0.066 0.000 1.144 157 R CA 1.288 57.392 56.100 0.006 0.000 0.992 157 R CB -0.233 30.080 30.300 0.022 0.000 0.869 157 R HN 0.199 nan 8.270 nan 0.000 0.462 158 R N 0.756 121.174 120.500 -0.137 0.000 2.193 158 R HA -0.056 4.285 4.340 0.002 0.000 0.213 158 R C 1.591 177.772 176.300 -0.199 0.000 1.055 158 R CA 1.225 57.228 56.100 -0.163 0.000 0.995 158 R CB 0.209 30.394 30.300 -0.191 0.000 0.893 158 R HN 0.178 nan 8.270 nan 0.000 0.459 159 R N -1.228 119.118 120.500 -0.257 0.000 2.509 159 R HA 0.267 4.608 4.340 0.002 0.000 0.297 159 R C -0.635 175.577 176.300 -0.146 0.000 0.951 159 R CA -0.269 55.688 56.100 -0.239 0.000 1.103 159 R CB 0.936 31.012 30.300 -0.373 0.000 1.283 159 R HN -0.001 nan 8.270 nan 0.000 0.534 160 V N 0.224 120.082 119.914 -0.093 0.000 3.147 160 V HA 0.539 4.660 4.120 0.002 0.000 0.306 160 V C -0.154 175.922 176.094 -0.031 0.000 1.209 160 V CA -0.780 61.494 62.300 -0.043 0.000 1.023 160 V CB 2.076 33.893 31.823 -0.011 0.000 1.059 160 V HN 0.331 nan 8.190 nan 0.000 0.435 161 G N 0.817 109.601 108.800 -0.025 0.000 2.491 161 G HA2 0.201 4.162 3.960 0.002 0.000 0.238 161 G HA3 0.201 4.162 3.960 0.002 0.000 0.238 161 G C 0.474 175.363 174.900 -0.019 0.000 1.277 161 G CA 0.000 45.087 45.100 -0.022 0.000 0.851 161 G HN 0.798 nan 8.290 nan 0.000 0.573 162 D N 0.712 121.104 120.400 -0.014 0.000 2.116 162 D HA -0.157 4.484 4.640 0.002 0.000 0.193 162 D C 2.091 178.382 176.300 -0.015 0.000 0.998 162 D CA 1.534 55.529 54.000 -0.009 0.000 0.836 162 D CB -0.086 40.711 40.800 -0.005 0.000 0.951 162 D HN 0.698 nan 8.370 nan 0.000 0.449 163 E N 0.395 120.585 120.200 -0.018 0.000 2.070 163 E HA -0.171 4.180 4.350 0.002 0.000 0.197 163 E C 2.065 178.646 176.600 -0.033 0.000 1.004 163 E CA 1.119 57.506 56.400 -0.022 0.000 0.805 163 E CB -0.125 29.560 29.700 -0.025 0.000 0.744 163 E HN 0.054 nan 8.360 nan 0.000 0.451 164 V N -0.254 119.637 119.914 -0.039 0.000 2.261 164 V HA -0.284 3.837 4.120 0.002 0.000 0.246 164 V C 2.379 178.431 176.094 -0.071 0.000 1.047 164 V CA 1.693 63.960 62.300 -0.054 0.000 1.015 164 V CB -0.578 31.213 31.823 -0.053 0.000 0.642 164 V HN 0.217 nan 8.190 nan 0.000 0.446 165 V N -0.030 119.845 119.914 -0.065 0.000 2.231 165 V HA -0.342 3.779 4.120 0.002 0.000 0.248 165 V C 2.416 178.475 176.094 -0.059 0.000 1.054 165 V CA 2.444 64.695 62.300 -0.083 0.000 1.015 165 V CB -0.824 30.985 31.823 -0.024 0.000 0.638 165 V HN 0.604 nan 8.190 nan 0.000 0.444 166 E N 0.452 120.634 120.200 -0.029 0.000 2.058 166 E HA -0.215 4.136 4.350 0.002 0.000 0.194 166 E C 1.948 178.540 176.600 -0.013 0.000 0.997 166 E CA 1.572 57.964 56.400 -0.014 0.000 0.801 166 E CB -0.219 29.479 29.700 -0.004 0.000 0.746 166 E HN 0.604 nan 8.360 nan 0.000 0.450 167 N N -0.300 118.389 118.700 -0.019 0.000 2.424 167 N HA -0.006 4.735 4.740 0.002 0.000 0.178 167 N C 1.380 176.882 175.510 -0.013 0.000 1.060 167 N CA 0.507 53.551 53.050 -0.008 0.000 0.901 167 N CB 0.558 39.036 38.487 -0.014 0.000 0.979 167 N HN 0.115 nan 8.380 nan 0.000 0.451 168 L N -0.536 120.662 121.223 -0.040 0.000 2.775 168 L HA 0.381 4.722 4.340 0.002 0.000 0.175 168 L C 1.636 178.461 176.870 -0.074 0.000 1.110 168 L CA 0.356 55.168 54.840 -0.046 0.000 0.862 168 L CB -0.346 41.677 42.059 -0.059 0.000 1.381 168 L HN -0.197 nan 8.230 nan 0.000 0.499 169 I N 0.646 121.129 120.570 -0.143 0.000 2.113 169 I HA -0.249 3.922 4.170 0.002 0.000 0.238 169 I C 2.429 178.467 176.117 -0.132 0.000 1.070 169 I CA 1.805 62.964 61.300 -0.234 0.000 1.332 169 I CB -0.460 37.227 38.000 -0.522 0.000 1.044 169 I HN 0.474 nan 8.210 nan 0.000 0.402 170 E N 2.026 122.169 120.200 -0.095 0.000 2.097 170 E HA -0.209 4.141 4.350 0.002 0.000 0.196 170 E C -0.548 176.053 176.600 0.001 0.000 1.000 170 E CA 1.995 58.379 56.400 -0.026 0.000 0.804 170 E CB -1.400 28.291 29.700 -0.013 0.000 0.740 170 E HN 0.296 nan 8.360 nan 0.000 0.454 171 P HA -0.090 nan 4.420 nan 0.000 0.216 171 P C 1.309 178.616 177.300 0.010 0.000 1.153 171 P CA 1.246 64.351 63.100 0.008 0.000 0.848 171 P CB -0.045 31.662 31.700 0.012 0.000 0.787 172 L N -1.422 119.807 121.223 0.011 0.000 1.988 172 L HA -0.148 4.192 4.340 0.002 0.000 0.207 172 L C 2.515 179.423 176.870 0.063 0.000 1.071 172 L CA 1.384 56.240 54.840 0.027 0.000 0.744 172 L CB -1.168 40.909 42.059 0.030 0.000 0.893 172 L HN -0.075 nan 8.230 nan 0.000 0.433 173 L N -0.440 120.848 121.223 0.108 0.000 2.013 173 L HA -0.265 4.076 4.340 0.002 0.000 0.212 173 L C 2.895 179.879 176.870 0.190 0.000 1.073 173 L CA 1.809 56.783 54.840 0.223 0.000 0.753 173 L CB -0.813 41.384 42.059 0.229 0.000 0.890 173 L HN 0.395 nan 8.230 nan 0.000 0.432 174 S N 0.317 116.076 115.700 0.097 0.000 2.419 174 S HA -0.142 4.329 4.470 0.002 0.000 0.235 174 S C 1.931 176.532 174.600 0.001 0.000 1.019 174 S CA 1.296 59.531 58.200 0.059 0.000 0.982 174 S CB -0.483 62.736 63.200 0.032 0.000 0.789 174 S HN 0.505 nan 8.310 nan 0.000 0.490 175 G N 1.405 110.188 108.800 -0.029 0.000 2.484 175 G HA2 0.086 4.047 3.960 0.002 0.000 0.218 175 G HA3 0.086 4.047 3.960 0.002 0.000 0.218 175 G C 1.201 175.967 174.900 -0.223 0.000 1.130 175 G CA 0.800 45.825 45.100 -0.124 0.000 0.784 175 G HN 0.865 nan 8.290 nan 0.000 0.543 176 I N -5.270 115.188 120.570 -0.186 0.000 3.833 176 I HA 0.562 4.733 4.170 0.002 0.000 0.328 176 I C 0.359 176.084 176.117 -0.653 0.000 1.554 176 I CA -0.600 60.464 61.300 -0.395 0.000 1.116 176 I CB 0.565 38.329 38.000 -0.393 0.000 1.182 176 I HN -0.039 nan 8.210 nan 0.000 0.459 177 Y N 1.289 121.504 120.300 -0.142 0.000 2.673 177 Y HA 0.471 5.021 4.550 0.001 0.000 0.289 177 Y C 1.545 177.373 175.900 -0.121 0.000 0.975 177 Y CA -0.132 57.879 58.100 -0.148 0.000 1.163 177 Y CB 0.448 38.831 38.460 -0.129 0.000 1.425 177 Y HN 0.198 nan 8.280 nan 0.000 0.588 178 A N 0.955 123.782 122.820 0.012 0.000 2.704 178 A HA -0.016 4.304 4.320 0.002 0.000 0.299 178 A C 0.838 178.446 177.584 0.039 0.000 1.507 178 A CA 1.327 53.362 52.037 -0.003 0.000 0.776 178 A CB -1.694 17.285 19.000 -0.036 0.000 1.027 178 A HN 0.695 nan 8.150 nan 0.000 0.475 179 G N -1.302 107.536 108.800 0.064 0.000 3.042 179 G HA2 0.570 4.531 3.960 0.002 0.000 0.278 179 G HA3 0.570 4.531 3.960 0.002 0.000 0.278 179 G C -1.094 173.817 174.900 0.018 0.000 1.371 179 G CA 0.250 45.379 45.100 0.047 0.000 1.009 179 G HN 0.441 nan 8.290 nan 0.000 0.523 180 D N 0.291 120.680 120.400 -0.019 0.000 2.359 180 D HA 0.114 4.755 4.640 0.002 0.000 0.230 180 D C 1.836 178.100 176.300 -0.059 0.000 1.118 180 D CA -0.710 53.266 54.000 -0.040 0.000 0.844 180 D CB 1.080 41.840 40.800 -0.067 0.000 1.059 180 D HN 0.366 nan 8.370 nan 0.000 0.493 181 I N 0.733 121.297 120.570 -0.011 0.000 2.700 181 I HA -0.109 4.062 4.170 0.002 0.000 0.261 181 I C 0.693 176.814 176.117 0.007 0.000 1.219 181 I CA 0.918 62.227 61.300 0.016 0.000 1.463 181 I CB 0.124 38.172 38.000 0.080 0.000 1.092 181 I HN 0.076 nan 8.210 nan 0.000 0.452 182 D N 1.513 121.902 120.400 -0.019 0.000 2.355 182 D HA -0.016 4.625 4.640 0.002 0.000 0.218 182 D C 1.784 178.040 176.300 -0.072 0.000 1.004 182 D CA 0.586 54.574 54.000 -0.021 0.000 0.880 182 D CB 0.244 41.036 40.800 -0.014 0.000 0.911 182 D HN 0.537 nan 8.370 nan 0.000 0.528 183 K N -0.210 120.097 120.400 -0.156 0.000 2.367 183 K HA 0.168 4.489 4.320 0.002 0.000 0.198 183 K C 0.969 177.381 176.600 -0.313 0.000 1.132 183 K CA -0.139 55.958 56.287 -0.316 0.000 0.941 183 K CB 0.743 32.867 32.500 -0.627 0.000 1.052 183 K HN 0.077 nan 8.250 nan 0.000 0.507 184 L N 2.592 123.680 121.223 -0.226 0.000 2.514 184 L HA -0.023 4.318 4.340 0.002 0.000 0.280 184 L C 0.819 177.652 176.870 -0.062 0.000 1.223 184 L CA -0.024 54.737 54.840 -0.133 0.000 0.864 184 L CB 0.388 42.342 42.059 -0.176 0.000 1.118 184 L HN 0.045 nan 8.230 nan 0.000 0.494 185 S N 2.400 118.092 115.700 -0.013 0.000 2.523 185 S HA 0.126 4.597 4.470 0.002 0.000 0.275 185 S C 0.755 175.359 174.600 0.007 0.000 1.281 185 S CA -0.814 57.401 58.200 0.025 0.000 1.050 185 S CB 0.883 64.130 63.200 0.078 0.000 0.937 185 S HN 0.533 nan 8.310 nan 0.000 0.492 186 L N 6.050 127.296 121.223 0.038 0.000 2.027 186 L HA 0.078 4.419 4.340 0.002 0.000 0.206 186 L C 2.322 179.290 176.870 0.163 0.000 1.074 186 L CA 1.976 56.833 54.840 0.027 0.000 0.745 186 L CB -0.713 41.302 42.059 -0.074 0.000 0.898 186 L HN 0.926 nan 8.230 nan 0.000 0.433 187 M N -1.192 118.562 119.600 0.257 0.000 2.149 187 M HA -0.213 4.268 4.480 0.002 0.000 0.261 187 M C 1.918 178.284 176.300 0.109 0.000 1.064 187 M CA 2.029 57.454 55.300 0.208 0.000 1.102 187 M CB -0.035 32.527 32.600 -0.063 0.000 1.369 187 M HN 0.338 nan 8.290 nan 0.000 0.408 188 S N -1.217 114.533 115.700 0.084 0.000 2.501 188 S HA -0.016 4.455 4.470 0.002 0.000 0.220 188 S C 1.737 176.406 174.600 0.116 0.000 0.997 188 S CA 1.145 59.409 58.200 0.106 0.000 0.919 188 S CB -0.132 63.150 63.200 0.137 0.000 0.778 188 S HN 0.664 nan 8.310 nan 0.000 0.523 189 T N -1.412 113.113 114.554 -0.049 0.000 3.046 189 T HA 0.278 4.629 4.350 0.002 0.000 0.242 189 T C 0.229 174.646 174.700 -0.473 0.000 1.018 189 T CA 0.212 62.106 62.100 -0.344 0.000 1.131 189 T CB -0.195 68.223 68.868 -0.750 0.000 0.904 189 T HN 0.208 nan 8.240 nan 0.000 0.459 190 F N 2.722 122.736 119.950 0.106 0.000 2.564 190 F HA 0.444 4.972 4.527 0.002 0.000 0.329 190 F C -1.973 173.873 175.800 0.077 0.000 1.458 190 F CA -3.217 54.842 58.000 0.099 0.000 1.117 190 F CB 1.579 40.708 39.000 0.214 0.000 1.383 190 F HN 0.002 nan 8.300 nan 0.000 0.571 191 P HA -0.249 nan 4.420 nan 0.000 0.220 191 P C 1.138 178.542 177.300 0.173 0.000 1.144 191 P CA 1.375 64.614 63.100 0.231 0.000 0.800 191 P CB 0.205 31.988 31.700 0.138 0.000 0.772 192 Q N -1.222 118.598 119.800 0.033 0.000 2.500 192 Q HA -0.086 4.255 4.340 0.002 0.000 0.213 192 Q C 0.968 176.829 176.000 -0.231 0.000 0.974 192 Q CA 0.977 56.707 55.803 -0.123 0.000 0.918 192 Q CB -1.010 27.587 28.738 -0.235 0.000 0.980 192 Q HN 0.276 nan 8.270 nan 0.000 0.505 193 F N -0.610 119.276 119.950 -0.107 0.000 2.664 193 F HA 0.226 4.754 4.527 0.002 0.000 0.301 193 F C 0.521 176.058 175.800 -0.437 0.000 1.126 193 F CA -0.144 57.685 58.000 -0.286 0.000 1.373 193 F CB 0.084 38.740 39.000 -0.572 0.000 1.042 193 F HN -0.011 nan 8.300 nan 0.000 0.535 194 Y N -1.694 118.661 120.300 0.091 0.000 2.527 194 Y HA 0.142 4.692 4.550 0.001 0.000 0.247 194 Y C 2.167 178.090 175.900 0.039 0.000 1.138 194 Y CA 0.382 58.518 58.100 0.060 0.000 1.228 194 Y CB -0.091 38.389 38.460 0.035 0.000 1.252 194 Y HN 0.068 nan 8.280 nan 0.000 0.531 195 Q N 1.386 121.265 119.800 0.131 0.000 2.515 195 Q HA 0.218 4.559 4.340 0.002 0.000 0.212 195 Q C 1.316 177.358 176.000 0.070 0.000 0.970 195 Q CA 1.186 57.039 55.803 0.083 0.000 0.941 195 Q CB -1.721 27.040 28.738 0.039 0.000 0.998 195 Q HN 0.610 nan 8.270 nan 0.000 0.518 225 G N 0.381 109.151 108.800 -0.050 0.000 2.535 225 G HA2 0.463 4.424 3.960 0.002 0.000 0.303 225 G HA3 0.463 4.424 3.960 0.002 0.000 0.303 225 G C 0.567 175.451 174.900 -0.026 0.000 1.237 225 G CA 0.582 45.659 45.100 -0.037 0.000 0.986 225 G HN 0.482 nan 8.290 nan 0.000 0.494 226 Q N -0.937 118.843 119.800 -0.033 0.000 2.217 226 Q HA 0.238 4.579 4.340 0.002 0.000 0.217 226 Q C -0.802 174.990 176.000 -0.347 0.000 0.844 226 Q CA -0.022 55.672 55.803 -0.181 0.000 0.957 226 Q CB 0.485 29.066 28.738 -0.262 0.000 1.127 226 Q HN 0.320 nan 8.270 nan 0.000 0.503 227 F N 1.528 121.515 119.950 0.061 0.000 2.522 227 F HA 0.505 5.033 4.527 0.002 0.000 0.324 227 F C 0.342 176.208 175.800 0.111 0.000 1.077 227 F CA -0.685 57.374 58.000 0.099 0.000 0.944 227 F CB 2.005 41.138 39.000 0.221 0.000 1.175 227 F HN -0.170 nan 8.300 nan 0.000 0.468 228 Q N 0.956 120.717 119.800 -0.065 0.000 2.399 228 Q HA 0.815 5.156 4.340 0.002 0.000 0.276 228 Q C -1.022 174.557 176.000 -0.701 0.000 1.098 228 Q CA -0.948 54.675 55.803 -0.299 0.000 0.827 228 Q CB 2.935 31.417 28.738 -0.427 0.000 1.386 228 Q HN 0.713 nan 8.270 nan 0.000 0.443 229 T N -0.228 114.076 114.554 -0.418 0.000 2.671 229 T HA 0.489 4.840 4.350 0.002 0.000 0.300 229 T C -1.275 173.301 174.700 -0.207 0.000 1.238 229 T CA -0.774 61.073 62.100 -0.422 0.000 1.020 229 T CB 0.766 69.241 68.868 -0.655 0.000 1.503 229 T HN 0.337 nan 8.240 nan 0.000 0.497 230 L N 2.198 123.311 121.223 -0.184 0.000 2.298 230 L HA 0.332 4.673 4.340 0.002 0.000 0.284 230 L C 1.591 178.305 176.870 -0.259 0.000 1.013 230 L CA -0.707 54.035 54.840 -0.163 0.000 0.824 230 L CB 1.770 43.767 42.059 -0.103 0.000 1.221 230 L HN 0.981 nan 8.230 nan 0.000 0.418 231 S N -0.143 115.341 115.700 -0.360 0.000 2.441 231 S HA -0.200 4.271 4.470 0.002 0.000 0.242 231 S C 1.339 175.759 174.600 -0.300 0.000 1.018 231 S CA 1.869 59.711 58.200 -0.596 0.000 0.988 231 S CB -0.524 62.449 63.200 -0.378 0.000 0.778 231 S HN 0.766 nan 8.310 nan 0.000 0.498 232 T N 0.795 115.248 114.554 -0.167 0.000 3.067 232 T HA 0.506 4.857 4.350 0.002 0.000 0.257 232 T C 0.900 175.575 174.700 -0.041 0.000 1.105 232 T CA 0.489 62.544 62.100 -0.075 0.000 1.104 232 T CB -0.075 68.755 68.868 -0.063 0.000 0.925 232 T HN 1.057 nan 8.240 nan 0.000 0.498 233 G N 0.339 109.101 108.800 -0.063 0.000 2.764 233 G HA2 -0.034 3.927 3.960 0.002 0.000 0.678 233 G HA3 -0.034 3.927 3.960 0.002 0.000 0.678 233 G C 0.180 175.050 174.900 -0.050 0.000 1.341 233 G CA -0.776 44.302 45.100 -0.037 0.000 0.836 233 G HN 0.177 nan 8.290 nan 0.000 0.632 234 L N 0.538 121.728 121.223 -0.056 0.000 2.081 234 L HA -0.187 4.154 4.340 0.002 0.000 0.212 234 L C 3.067 179.932 176.870 -0.008 0.000 1.080 234 L CA 2.421 57.244 54.840 -0.027 0.000 0.754 234 L CB -0.094 41.953 42.059 -0.020 0.000 0.893 234 L HN 0.871 nan 8.230 nan 0.000 0.433 235 Q N -0.523 119.275 119.800 -0.003 0.000 2.308 235 Q HA -0.245 4.096 4.340 0.002 0.000 0.209 235 Q C 1.987 177.983 176.000 -0.007 0.000 0.985 235 Q CA 2.040 57.846 55.803 0.005 0.000 0.881 235 Q CB -0.006 28.741 28.738 0.014 0.000 0.917 235 Q HN 0.659 nan 8.270 nan 0.000 0.443 236 T N -1.146 113.398 114.554 -0.018 0.000 2.821 236 T HA -0.176 4.175 4.350 0.002 0.000 0.267 236 T C 1.723 176.401 174.700 -0.037 0.000 1.046 236 T CA 0.999 63.084 62.100 -0.026 0.000 1.139 236 T CB -0.392 68.454 68.868 -0.037 0.000 0.871 236 T HN 0.334 nan 8.240 nan 0.000 0.454 237 L N 1.560 122.760 121.223 -0.038 0.000 2.081 237 L HA -0.013 4.327 4.340 0.002 0.000 0.212 237 L C 2.463 179.289 176.870 -0.072 0.000 1.080 237 L CA 1.453 56.259 54.840 -0.057 0.000 0.754 237 L CB -0.796 41.244 42.059 -0.031 0.000 0.893 237 L HN 0.245 nan 8.230 nan 0.000 0.433 238 V N -0.399 119.490 119.914 -0.042 0.000 2.323 238 V HA -0.226 3.895 4.120 0.002 0.000 0.244 238 V C 2.454 178.528 176.094 -0.033 0.000 1.041 238 V CA 1.938 64.217 62.300 -0.035 0.000 1.025 238 V CB -0.764 31.055 31.823 -0.007 0.000 0.656 238 V HN 0.471 nan 8.190 nan 0.000 0.451 239 E N -0.202 119.986 120.200 -0.021 0.000 2.110 239 E HA -0.222 4.129 4.350 0.002 0.000 0.193 239 E C 2.311 178.899 176.600 -0.020 0.000 0.988 239 E CA 1.021 57.414 56.400 -0.012 0.000 0.804 239 E CB -0.149 29.549 29.700 -0.005 0.000 0.745 239 E HN 0.431 nan 8.360 nan 0.000 0.458 240 E N 0.717 120.893 120.200 -0.039 0.000 2.153 240 E HA -0.160 4.191 4.350 0.002 0.000 0.194 240 E C 1.963 178.523 176.600 -0.066 0.000 0.988 240 E CA 0.805 57.176 56.400 -0.048 0.000 0.811 240 E CB -0.031 29.626 29.700 -0.072 0.000 0.746 240 E HN 0.351 nan 8.360 nan 0.000 0.466 241 I N 0.316 120.824 120.570 -0.102 0.000 2.233 241 I HA -0.227 3.944 4.170 0.002 0.000 0.243 241 I C 2.565 178.682 176.117 -0.001 0.000 1.093 241 I CA 1.089 62.324 61.300 -0.110 0.000 1.380 241 I CB -0.317 37.587 38.000 -0.159 0.000 1.067 241 I HN 0.123 nan 8.210 nan 0.000 0.413 242 E N 1.784 121.985 120.200 0.002 0.000 2.130 242 E HA -0.283 4.068 4.350 0.002 0.000 0.196 242 E C 2.049 178.671 176.600 0.038 0.000 0.998 242 E CA 1.685 58.101 56.400 0.027 0.000 0.806 242 E CB 0.067 29.781 29.700 0.023 0.000 0.738 242 E HN 0.390 nan 8.360 nan 0.000 0.459 243 K N -0.203 120.215 120.400 0.029 0.000 2.103 243 K HA -0.068 4.253 4.320 0.002 0.000 0.204 243 K C 1.980 178.612 176.600 0.052 0.000 1.052 243 K CA 1.238 57.546 56.287 0.036 0.000 0.945 243 K CB 0.067 32.583 32.500 0.026 0.000 0.722 243 K HN 0.231 nan 8.250 nan 0.000 0.443 244 Q N 0.617 120.459 119.800 0.071 0.000 2.415 244 Q HA 0.103 4.444 4.340 0.002 0.000 0.206 244 Q C -0.301 175.777 176.000 0.129 0.000 0.946 244 Q CA 0.151 56.023 55.803 0.116 0.000 0.951 244 Q CB 0.142 28.990 28.738 0.183 0.000 1.026 244 Q HN 0.262 nan 8.270 nan 0.000 0.510 245 L N 1.456 122.738 121.223 0.099 0.000 2.257 245 L HA 0.181 4.522 4.340 0.002 0.000 0.290 245 L C 0.797 177.698 176.870 0.052 0.000 1.044 245 L CA -0.409 54.478 54.840 0.079 0.000 0.810 245 L CB 0.764 42.870 42.059 0.078 0.000 1.193 245 L HN -0.020 nan 8.230 nan 0.000 0.425 246 K N 3.047 123.467 120.400 0.034 0.000 2.225 246 K HA 0.167 4.488 4.320 0.002 0.000 0.204 246 K C 1.353 177.968 176.600 0.026 0.000 1.047 246 K CA 0.745 57.048 56.287 0.028 0.000 0.970 246 K CB 0.020 32.530 32.500 0.017 0.000 0.939 246 K HN 0.369 nan 8.250 nan 0.000 0.472 247 L N 1.749 122.982 121.223 0.017 0.000 2.599 247 L HA 0.112 4.453 4.340 0.002 0.000 0.230 247 L C 0.414 177.300 176.870 0.028 0.000 1.141 247 L CA 0.682 55.534 54.840 0.019 0.000 0.877 247 L CB -0.925 41.142 42.059 0.012 0.000 1.009 247 L HN -0.099 nan 8.230 nan 0.000 0.447 248 T N 0.483 115.056 114.554 0.032 0.000 2.744 248 T HA 0.247 4.598 4.350 0.002 0.000 0.291 248 T C 0.366 175.091 174.700 0.042 0.000 0.957 248 T CA -0.562 61.557 62.100 0.032 0.000 1.002 248 T CB 0.882 69.769 68.868 0.032 0.000 0.919 248 T HN 0.042 nan 8.240 nan 0.000 0.468 249 K N 3.036 123.447 120.400 0.019 0.000 2.220 249 K HA 0.266 4.587 4.320 0.002 0.000 0.283 249 K C -0.469 176.138 176.600 0.011 0.000 1.098 249 K CA -0.302 56.026 56.287 0.068 0.000 0.928 249 K CB 0.351 32.866 32.500 0.026 0.000 1.214 249 K HN 0.356 nan 8.250 nan 0.000 0.442 250 V N 5.745 125.758 119.914 0.164 0.000 2.356 250 V HA 0.084 4.205 4.120 0.002 0.000 0.258 250 V C -0.228 176.104 176.094 0.397 0.000 1.065 250 V CA -0.357 62.047 62.300 0.172 0.000 0.935 250 V CB -0.570 31.324 31.823 0.118 0.000 1.061 250 V HN 0.560 nan 8.190 nan 0.000 0.484 251 Y N 4.653 124.972 120.300 0.032 0.000 2.341 251 Y HA 0.465 5.016 4.550 0.001 0.000 0.340 251 Y C 0.707 176.620 175.900 0.022 0.000 0.997 251 Y CA -1.111 57.005 58.100 0.026 0.000 1.149 251 Y CB 1.501 39.979 38.460 0.030 0.000 1.171 251 Y HN 0.540 nan 8.280 nan 0.000 0.494 252 K N 0.576 121.071 120.400 0.158 0.000 2.416 252 K HA 0.492 4.813 4.320 0.002 0.000 0.244 252 K C 0.901 177.541 176.600 0.066 0.000 1.044 252 K CA -0.431 55.912 56.287 0.093 0.000 0.972 252 K CB 0.991 33.528 32.500 0.062 0.000 1.286 252 K HN 0.815 nan 8.250 nan 0.000 0.500 253 G N 0.801 109.628 108.800 0.045 0.000 2.225 253 G HA2 -0.290 3.671 3.960 0.002 0.000 0.272 253 G HA3 -0.290 3.671 3.960 0.002 0.000 0.272 253 G C -0.026 174.895 174.900 0.035 0.000 0.996 253 G CA 1.317 46.434 45.100 0.030 0.000 0.710 253 G HN 0.634 nan 8.290 nan 0.000 0.522 254 T N -2.172 112.415 114.554 0.056 0.000 2.848 254 T HA 0.679 5.030 4.350 0.002 0.000 0.285 254 T C -0.506 174.227 174.700 0.056 0.000 0.995 254 T CA -0.412 61.725 62.100 0.062 0.000 0.970 254 T CB 2.311 71.238 68.868 0.099 0.000 0.976 254 T HN 0.772 nan 8.240 nan 0.000 0.441 255 K N 1.446 121.871 120.400 0.041 0.000 2.270 255 K HA 0.715 5.036 4.320 0.002 0.000 0.255 255 K C -0.917 175.699 176.600 0.028 0.000 0.936 255 K CA -1.035 55.270 56.287 0.032 0.000 0.809 255 K CB 1.817 34.330 32.500 0.022 0.000 1.131 255 K HN 0.355 nan 8.250 nan 0.000 0.427 256 V N 3.007 122.933 119.914 0.020 0.000 2.555 256 V HA 0.032 4.153 4.120 0.002 0.000 0.286 256 V C 1.188 177.286 176.094 0.007 0.000 1.044 256 V CA 0.330 62.637 62.300 0.011 0.000 1.026 256 V CB 1.026 32.845 31.823 -0.006 0.000 0.981 256 V HN 1.142 nan 8.190 nan 0.000 0.480 257 T N 0.926 115.485 114.554 0.008 0.000 2.971 257 T HA 0.284 4.635 4.350 0.002 0.000 0.252 257 T C 0.331 175.032 174.700 0.002 0.000 1.022 257 T CA -0.109 61.995 62.100 0.006 0.000 0.980 257 T CB 0.280 69.155 68.868 0.011 0.000 1.044 257 T HN 0.492 nan 8.240 nan 0.000 0.501 258 K N 0.248 120.648 120.400 0.002 0.000 2.543 258 K HA 0.589 4.910 4.320 0.002 0.000 0.255 258 K C -2.398 174.200 176.600 -0.003 0.000 0.934 258 K CA -0.984 55.303 56.287 0.000 0.000 0.810 258 K CB 2.291 34.801 32.500 0.017 0.000 1.315 258 K HN 0.098 nan 8.250 nan 0.000 0.433 259 L N 2.512 123.722 121.223 -0.021 0.000 2.305 259 L HA 0.605 4.946 4.340 0.002 0.000 0.284 259 L C -0.873 176.036 176.870 0.065 0.000 1.013 259 L CA 0.332 55.155 54.840 -0.028 0.000 0.819 259 L CB 1.467 43.436 42.059 -0.150 0.000 1.227 259 L HN 0.680 nan 8.230 nan 0.000 0.417 260 S N 3.064 118.858 115.700 0.157 0.000 2.794 260 S HA 0.564 5.035 4.470 0.002 0.000 0.299 260 S C -1.695 173.116 174.600 0.351 0.000 1.179 260 S CA -0.573 57.781 58.200 0.256 0.000 0.838 260 S CB 1.002 64.296 63.200 0.157 0.000 1.206 260 S HN 0.744 nan 8.310 nan 0.000 0.523 261 H N 0.940 120.130 119.070 0.199 0.000 2.547 261 H HA 0.594 5.151 4.556 0.001 0.000 0.342 261 H C 0.306 175.635 175.328 0.002 0.000 1.048 261 H CA -0.224 55.865 56.048 0.068 0.000 1.204 261 H CB 1.886 31.627 29.762 -0.035 0.000 1.493 261 H HN 0.551 nan 8.280 nan 0.000 0.511 262 S N 2.248 117.938 115.700 -0.015 0.000 2.327 262 S HA 0.135 4.606 4.470 0.002 0.000 0.157 262 S C 1.534 176.219 174.600 0.141 0.000 1.227 262 S CA 0.602 58.831 58.200 0.048 0.000 1.907 262 S CB -0.181 63.003 63.200 -0.026 0.000 0.563 262 S HN 0.800 nan 8.310 nan 0.000 0.377 263 G N -0.492 108.356 108.800 0.080 0.000 2.764 263 G HA2 0.107 4.068 3.960 0.002 0.000 0.218 263 G HA3 0.107 4.068 3.960 0.002 0.000 0.218 263 G C 1.171 176.157 174.900 0.145 0.000 1.304 263 G CA 0.727 45.878 45.100 0.085 0.000 0.847 263 G HN 0.538 nan 8.290 nan 0.000 0.610 264 S N -1.416 114.326 115.700 0.069 0.000 2.559 264 S HA 0.323 4.794 4.470 0.002 0.000 0.226 264 S C 0.300 174.855 174.600 -0.075 0.000 1.000 264 S CA -0.426 57.816 58.200 0.070 0.000 0.948 264 S CB -0.229 62.984 63.200 0.021 0.000 0.870 264 S HN 0.350 nan 8.310 nan 0.000 0.497 265 C N 0.928 120.093 119.300 -0.225 0.000 2.630 265 C HA 0.689 5.150 4.460 0.002 0.000 0.346 265 C C -0.809 173.737 174.990 -0.741 0.000 1.245 265 C CA -0.881 57.927 59.018 -0.350 0.000 1.804 265 C CB 0.734 28.403 27.740 -0.117 0.000 2.279 265 C HN 0.532 nan 8.230 nan 0.000 0.498 266 Y N 0.636 120.724 120.300 -0.353 0.000 2.320 266 Y HA 0.452 5.003 4.550 0.002 0.000 0.324 266 Y C 0.689 176.499 175.900 -0.151 0.000 1.190 266 Y CA 0.172 58.086 58.100 -0.310 0.000 1.215 266 Y CB 1.281 39.633 38.460 -0.179 0.000 1.221 266 Y HN 0.566 nan 8.280 nan 0.000 0.486 267 S N 3.228 118.981 115.700 0.090 0.000 2.456 267 S HA 0.623 5.094 4.470 0.002 0.000 0.316 267 S C -1.508 173.130 174.600 0.063 0.000 1.089 267 S CA -0.636 57.600 58.200 0.061 0.000 1.101 267 S CB -0.016 63.215 63.200 0.052 0.000 0.995 267 S HN 0.483 nan 8.310 nan 0.000 0.468 268 L N 4.996 126.245 121.223 0.043 0.000 2.277 268 L HA 0.461 4.802 4.340 0.002 0.000 0.284 268 L C 0.291 177.180 176.870 0.032 0.000 1.028 268 L CA 0.027 54.882 54.840 0.024 0.000 0.835 268 L CB 1.256 43.316 42.059 0.002 0.000 1.215 268 L HN 0.682 nan 8.230 nan 0.000 0.425 269 E N 3.873 124.091 120.200 0.030 0.000 2.257 269 E HA 0.299 4.650 4.350 0.002 0.000 0.278 269 E C -0.445 176.173 176.600 0.030 0.000 1.049 269 E CA -0.150 56.269 56.400 0.032 0.000 0.876 269 E CB 0.951 30.668 29.700 0.029 0.000 1.035 269 E HN 0.449 nan 8.360 nan 0.000 0.419 270 L N 2.159 123.405 121.223 0.038 0.000 2.472 270 L HA 0.134 4.475 4.340 0.002 0.000 0.256 270 L C 1.394 178.284 176.870 0.033 0.000 1.111 270 L CA -0.728 54.137 54.840 0.042 0.000 0.800 270 L CB 0.419 42.515 42.059 0.061 0.000 1.286 270 L HN 0.534 nan 8.230 nan 0.000 0.479 271 D N 0.473 120.893 120.400 0.033 0.000 2.077 271 D HA -0.177 4.464 4.640 0.002 0.000 0.193 271 D C 1.667 177.980 176.300 0.023 0.000 0.989 271 D CA 2.014 56.029 54.000 0.025 0.000 0.831 271 D CB -0.098 40.717 40.800 0.025 0.000 0.979 271 D HN 0.679 nan 8.370 nan 0.000 0.449 272 N N -0.798 117.918 118.700 0.025 0.000 2.364 272 N HA -0.019 4.722 4.740 0.002 0.000 0.183 272 N C 1.491 177.014 175.510 0.021 0.000 1.022 272 N CA 1.858 54.920 53.050 0.020 0.000 0.883 272 N CB -0.323 38.175 38.487 0.019 0.000 0.965 272 N HN 0.343 nan 8.380 nan 0.000 0.438 273 G N -1.836 106.980 108.800 0.027 0.000 2.336 273 G HA2 -0.202 3.759 3.960 0.002 0.000 0.194 273 G HA3 -0.202 3.759 3.960 0.002 0.000 0.194 273 G C -0.184 174.736 174.900 0.033 0.000 0.999 273 G CA -0.049 45.067 45.100 0.027 0.000 0.669 273 G HN 0.265 nan 8.290 nan 0.000 0.482 274 V N 1.800 121.738 119.914 0.041 0.000 2.872 274 V HA 0.473 4.594 4.120 0.002 0.000 0.307 274 V C 0.726 176.854 176.094 0.057 0.000 1.072 274 V CA 1.150 63.481 62.300 0.052 0.000 1.148 274 V CB 1.453 33.317 31.823 0.069 0.000 0.954 274 V HN 0.327 nan 8.190 nan 0.000 0.490 275 T N 5.960 120.550 114.554 0.059 0.000 2.840 275 T HA 0.566 4.917 4.350 0.002 0.000 0.287 275 T C -0.432 174.310 174.700 0.070 0.000 0.991 275 T CA -0.344 61.790 62.100 0.057 0.000 0.964 275 T CB 0.856 69.752 68.868 0.047 0.000 0.954 275 T HN 0.357 nan 8.240 nan 0.000 0.438 276 L N 2.537 123.804 121.223 0.074 0.000 2.375 276 L HA 0.627 4.968 4.340 0.002 0.000 0.268 276 L C 0.025 176.946 176.870 0.085 0.000 1.058 276 L CA -1.016 53.881 54.840 0.095 0.000 0.803 276 L CB 0.951 43.066 42.059 0.094 0.000 1.212 276 L HN 0.487 nan 8.230 nan 0.000 0.451 277 D N 0.708 121.184 120.400 0.127 0.000 2.342 277 D HA 0.747 5.388 4.640 0.002 0.000 0.243 277 D C -0.875 175.503 176.300 0.131 0.000 1.019 277 D CA -0.135 53.929 54.000 0.107 0.000 0.864 277 D CB 2.487 43.344 40.800 0.097 0.000 1.315 277 D HN 0.612 nan 8.370 nan 0.000 0.468 278 A N 1.096 123.946 122.820 0.050 0.000 2.604 278 A HA 0.403 4.724 4.320 0.002 0.000 0.295 278 A C -0.376 177.251 177.584 0.072 0.000 1.067 278 A CA -0.591 51.427 52.037 -0.031 0.000 0.683 278 A CB 1.456 20.337 19.000 -0.199 0.000 1.281 278 A HN 0.392 nan 8.150 nan 0.000 0.407 279 D N 0.128 120.576 120.400 0.079 0.000 2.338 279 D HA 0.167 4.808 4.640 0.002 0.000 0.208 279 D C 0.338 176.788 176.300 0.250 0.000 0.997 279 D CA 1.279 55.373 54.000 0.157 0.000 0.880 279 D CB 0.825 41.701 40.800 0.127 0.000 0.980 279 D HN 0.365 nan 8.370 nan 0.000 0.509 280 S N 0.125 115.890 115.700 0.109 0.000 2.540 280 S HA 0.508 4.979 4.470 0.002 0.000 0.275 280 S C -1.331 173.220 174.600 -0.080 0.000 1.123 280 S CA -0.566 57.644 58.200 0.017 0.000 0.907 280 S CB 1.741 64.978 63.200 0.062 0.000 1.081 280 S HN -0.177 nan 8.310 nan 0.000 0.476 281 V N 5.400 125.217 119.914 -0.161 0.000 2.577 281 V HA 0.548 4.669 4.120 0.002 0.000 0.303 281 V C -0.697 175.333 176.094 -0.106 0.000 1.042 281 V CA -0.594 61.601 62.300 -0.175 0.000 0.872 281 V CB 1.708 33.364 31.823 -0.278 0.000 0.998 281 V HN 0.848 nan 8.190 nan 0.000 0.423 282 I N 4.894 125.427 120.570 -0.062 0.000 2.330 282 I HA 0.366 4.537 4.170 0.002 0.000 0.286 282 I C -0.451 175.632 176.117 -0.055 0.000 1.025 282 I CA -0.660 60.624 61.300 -0.026 0.000 1.197 282 I CB 1.679 39.669 38.000 -0.016 0.000 1.358 282 I HN 0.291 nan 8.210 nan 0.000 0.467 283 V N 5.480 125.350 119.914 -0.073 0.000 2.385 283 V HA 0.162 4.283 4.120 0.002 0.000 0.269 283 V C 1.112 177.198 176.094 -0.012 0.000 1.043 283 V CA -0.137 62.131 62.300 -0.054 0.000 0.906 283 V CB 1.127 32.906 31.823 -0.073 0.000 0.995 283 V HN 0.884 nan 8.190 nan 0.000 0.467 284 T N 1.081 115.647 114.554 0.019 0.000 3.084 284 T HA 0.423 4.774 4.350 0.002 0.000 0.270 284 T C 0.646 175.399 174.700 0.088 0.000 1.008 284 T CA 0.396 62.532 62.100 0.060 0.000 0.900 284 T CB 0.408 69.303 68.868 0.045 0.000 1.084 284 T HN 0.723 nan 8.240 nan 0.000 0.538 285 A N 2.705 125.568 122.820 0.071 0.000 2.406 285 A HA 0.605 4.926 4.320 0.002 0.000 0.243 285 A C -2.190 175.444 177.584 0.085 0.000 1.082 285 A CA -1.224 50.851 52.037 0.063 0.000 0.786 285 A CB -0.386 18.636 19.000 0.038 0.000 1.029 285 A HN 0.306 nan 8.150 nan 0.000 0.495 286 P HA 0.042 nan 4.420 nan 0.000 0.269 286 P C 0.457 177.743 177.300 -0.023 0.000 1.217 286 P CA 0.522 63.605 63.100 -0.029 0.000 0.783 286 P CB 0.247 31.875 31.700 -0.120 0.000 0.898 287 H N 1.240 120.316 119.070 0.010 0.000 2.400 287 H HA -0.213 4.343 4.556 0.001 0.000 0.295 287 H C 1.594 176.913 175.328 -0.015 0.000 1.118 287 H CA 1.924 57.951 56.048 -0.035 0.000 1.256 287 H CB -0.466 29.237 29.762 -0.098 0.000 1.365 287 H HN 0.238 nan 8.280 nan 0.000 0.502 288 K N 0.653 121.108 120.400 0.091 0.000 2.025 288 K HA -0.005 4.316 4.320 0.002 0.000 0.207 288 K C 2.497 179.126 176.600 0.050 0.000 1.049 288 K CA 1.072 57.430 56.287 0.117 0.000 0.933 288 K CB -0.375 32.144 32.500 0.030 0.000 0.714 288 K HN 0.429 nan 8.250 nan 0.000 0.438 289 A N 1.198 124.026 122.820 0.014 0.000 1.877 289 A HA -0.111 4.210 4.320 0.002 0.000 0.216 289 A C 2.360 179.957 177.584 0.022 0.000 1.186 289 A CA 2.098 54.144 52.037 0.015 0.000 0.620 289 A CB -0.772 18.233 19.000 0.009 0.000 0.822 289 A HN 0.417 nan 8.150 nan 0.000 0.443 290 A N 0.019 122.864 122.820 0.042 0.000 1.865 290 A HA 0.085 4.406 4.320 0.002 0.000 0.217 290 A C 2.509 180.105 177.584 0.021 0.000 1.191 290 A CA 2.436 54.499 52.037 0.044 0.000 0.623 290 A CB -1.242 17.826 19.000 0.113 0.000 0.826 290 A HN 1.254 nan 8.150 nan 0.000 0.444 291 A N -0.839 122.005 122.820 0.040 0.000 2.131 291 A HA 0.094 4.415 4.320 0.002 0.000 0.220 291 A C 2.202 179.783 177.584 -0.005 0.000 1.158 291 A CA 1.901 53.946 52.037 0.013 0.000 0.665 291 A CB -1.098 17.916 19.000 0.023 0.000 0.795 291 A HN 0.777 nan 8.150 nan 0.000 0.460 292 G N -0.503 108.299 108.800 0.002 0.000 2.453 292 G HA2 -0.021 3.940 3.960 0.002 0.000 0.215 292 G HA3 -0.021 3.940 3.960 0.002 0.000 0.215 292 G C 1.445 176.334 174.900 -0.017 0.000 1.147 292 G CA 0.719 45.817 45.100 -0.003 0.000 0.802 292 G HN 0.569 nan 8.290 nan 0.000 0.535 293 M N -0.754 118.828 119.600 -0.030 0.000 2.619 293 M HA 0.353 4.834 4.480 0.002 0.000 0.251 293 M C 0.578 176.829 176.300 -0.082 0.000 1.106 293 M CA 0.733 56.004 55.300 -0.049 0.000 1.086 293 M CB 0.384 32.947 32.600 -0.061 0.000 1.465 293 M HN 0.070 nan 8.290 nan 0.000 0.506 294 L N 0.664 121.833 121.223 -0.091 0.000 3.132 294 L HA 0.215 4.556 4.340 0.002 0.000 0.333 294 L C 1.453 178.281 176.870 -0.071 0.000 1.293 294 L CA 0.101 54.863 54.840 -0.130 0.000 0.809 294 L CB 0.382 42.284 42.059 -0.261 0.000 1.244 294 L HN 0.163 nan 8.230 nan 0.000 0.586 295 S N -1.917 113.762 115.700 -0.036 0.000 2.440 295 S HA -0.157 4.314 4.470 0.002 0.000 0.240 295 S C 1.451 176.043 174.600 -0.013 0.000 1.014 295 S CA 1.258 59.445 58.200 -0.021 0.000 0.980 295 S CB -0.112 63.082 63.200 -0.009 0.000 0.775 295 S HN 0.507 nan 8.310 nan 0.000 0.499 296 E N 0.772 120.975 120.200 0.005 0.000 2.107 296 E HA 0.111 4.462 4.350 0.002 0.000 0.191 296 E C 0.624 177.239 176.600 0.025 0.000 0.982 296 E CA -0.006 56.408 56.400 0.024 0.000 0.809 296 E CB -0.471 29.263 29.700 0.056 0.000 0.756 296 E HN 0.464 nan 8.360 nan 0.000 0.459 297 L N 2.984 124.225 121.223 0.031 0.000 2.584 297 L HA 0.007 4.348 4.340 0.002 0.000 0.272 297 L C -1.749 175.107 176.870 -0.023 0.000 1.195 297 L CA -0.757 54.104 54.840 0.036 0.000 0.920 297 L CB 0.513 42.587 42.059 0.026 0.000 1.173 297 L HN -0.207 nan 8.230 nan 0.000 0.489 298 P HA -0.202 nan 4.420 nan 0.000 0.215 298 P C 1.167 178.370 177.300 -0.161 0.000 1.157 298 P CA 2.148 65.202 63.100 -0.075 0.000 0.874 298 P CB 0.121 31.789 31.700 -0.054 0.000 0.790 299 A N -1.222 121.504 122.820 -0.157 0.000 2.121 299 A HA -0.147 4.174 4.320 0.002 0.000 0.218 299 A C 2.041 179.463 177.584 -0.269 0.000 1.154 299 A CA 0.904 52.773 52.037 -0.280 0.000 0.679 299 A CB -1.592 17.351 19.000 -0.094 0.000 0.795 299 A HN 0.133 nan 8.150 nan 0.000 0.458 300 I N 0.876 121.360 120.570 -0.144 0.000 2.850 300 I HA -0.187 3.984 4.170 0.002 0.000 0.266 300 I C 2.526 178.576 176.117 -0.112 0.000 1.257 300 I CA 1.424 62.669 61.300 -0.092 0.000 1.465 300 I CB -0.209 37.751 38.000 -0.067 0.000 1.091 300 I HN 0.457 nan 8.210 nan 0.000 0.467 301 S N -0.715 114.871 115.700 -0.189 0.000 2.399 301 S HA -0.240 4.231 4.470 0.002 0.000 0.231 301 S C 2.078 176.619 174.600 -0.099 0.000 1.022 301 S CA 1.147 59.257 58.200 -0.150 0.000 0.983 301 S CB -0.724 62.375 63.200 -0.167 0.000 0.803 301 S HN 0.503 nan 8.310 nan 0.000 0.480 302 H N 1.064 120.088 119.070 -0.078 0.000 2.387 302 H HA 0.079 4.636 4.556 0.001 0.000 0.299 302 H C 2.074 177.306 175.328 -0.159 0.000 1.099 302 H CA 1.347 57.329 56.048 -0.110 0.000 1.315 302 H CB -0.713 28.988 29.762 -0.102 0.000 1.380 302 H HN 0.318 nan 8.280 nan 0.000 0.513 303 L N 1.425 122.639 121.223 -0.015 0.000 2.093 303 L HA -0.125 4.216 4.340 0.002 0.000 0.208 303 L C 2.241 179.033 176.870 -0.131 0.000 1.085 303 L CA 1.705 56.489 54.840 -0.093 0.000 0.755 303 L CB -0.367 41.679 42.059 -0.023 0.000 0.904 303 L HN 0.303 nan 8.230 nan 0.000 0.435 304 K N -2.136 118.214 120.400 -0.083 0.000 2.459 304 K HA 0.006 4.327 4.320 0.002 0.000 0.193 304 K C 1.143 177.660 176.600 -0.138 0.000 1.030 304 K CA 1.231 57.479 56.287 -0.065 0.000 1.026 304 K CB -0.361 32.122 32.500 -0.028 0.000 0.809 304 K HN 0.364 nan 8.250 nan 0.000 0.504 305 N N 0.132 118.714 118.700 -0.197 0.000 2.280 305 N HA 0.146 4.887 4.740 0.002 0.000 0.192 305 N C -0.149 175.043 175.510 -0.530 0.000 1.109 305 N CA -0.352 52.539 53.050 -0.265 0.000 0.855 305 N CB 0.196 38.590 38.487 -0.155 0.000 0.974 305 N HN 0.152 nan 8.380 nan 0.000 0.482 306 M N 0.801 120.040 119.600 -0.602 0.000 2.226 306 M HA 0.074 4.555 4.480 0.002 0.000 0.324 306 M C -0.157 175.666 176.300 -0.796 0.000 1.112 306 M CA 0.454 55.276 55.300 -0.797 0.000 1.176 306 M CB 0.524 32.510 32.600 -1.023 0.000 1.430 306 M HN 0.123 nan 8.290 nan 0.000 0.462 307 H N 0.201 119.102 119.070 -0.281 0.000 2.572 307 H HA 0.421 4.978 4.556 0.002 0.000 0.359 307 H C -1.067 174.325 175.328 0.106 0.000 1.134 307 H CA -0.671 55.349 56.048 -0.047 0.000 1.187 307 H CB 1.794 31.516 29.762 -0.066 0.000 1.597 307 H HN 0.484 nan 8.280 nan 0.000 0.524 308 S N 1.921 117.808 115.700 0.312 0.000 2.745 308 S HA 0.140 4.611 4.470 0.002 0.000 0.283 308 S C 0.243 174.931 174.600 0.147 0.000 1.170 308 S CA -0.816 57.512 58.200 0.212 0.000 1.119 308 S CB 0.827 64.130 63.200 0.171 0.000 1.035 308 S HN 0.737 nan 8.310 nan 0.000 0.483 309 T N 1.484 116.103 114.554 0.108 0.000 2.903 309 T HA 0.296 4.647 4.350 0.002 0.000 0.314 309 T C 0.354 175.093 174.700 0.066 0.000 1.078 309 T CA -0.430 61.715 62.100 0.076 0.000 1.114 309 T CB 0.330 69.231 68.868 0.054 0.000 0.987 309 T HN 0.327 nan 8.240 nan 0.000 0.548 310 S N 1.156 116.884 115.700 0.048 0.000 2.554 310 S HA 0.662 5.133 4.470 0.002 0.000 0.278 310 S C -0.371 174.246 174.600 0.030 0.000 1.242 310 S CA -0.837 57.374 58.200 0.018 0.000 1.051 310 S CB 1.456 64.611 63.200 -0.075 0.000 0.986 310 S HN 0.827 nan 8.310 nan 0.000 0.502 311 V N 0.959 120.922 119.914 0.081 0.000 3.147 311 V HA 0.860 4.981 4.120 0.002 0.000 0.306 311 V C -1.318 174.903 176.094 0.212 0.000 1.209 311 V CA -0.649 61.731 62.300 0.134 0.000 1.023 311 V CB 2.226 34.129 31.823 0.134 0.000 1.059 311 V HN 1.063 nan 8.190 nan 0.000 0.435 312 A N 3.386 126.321 122.820 0.191 0.000 2.365 312 A HA 0.819 5.140 4.320 0.002 0.000 0.318 312 A C -0.960 176.659 177.584 0.059 0.000 1.091 312 A CA -0.680 51.441 52.037 0.141 0.000 0.763 312 A CB 1.477 20.499 19.000 0.038 0.000 1.248 312 A HN 0.777 nan 8.150 nan 0.000 0.442 313 N N 1.611 120.305 118.700 -0.009 0.000 2.372 313 N HA 0.510 5.251 4.740 0.002 0.000 0.285 313 N C -1.906 173.488 175.510 -0.194 0.000 1.008 313 N CA -0.182 52.685 53.050 -0.305 0.000 0.880 313 N CB 1.817 40.207 38.487 -0.161 0.000 1.239 313 N HN 0.290 nan 8.380 nan 0.000 0.484 314 V N 2.240 122.011 119.914 -0.238 0.000 2.409 314 V HA 0.606 4.727 4.120 0.002 0.000 0.290 314 V C 0.210 176.212 176.094 -0.153 0.000 1.017 314 V CA -1.009 61.201 62.300 -0.151 0.000 0.841 314 V CB 0.838 32.599 31.823 -0.103 0.000 1.003 314 V HN 0.818 nan 8.190 nan 0.000 0.426 315 A N 6.335 129.066 122.820 -0.148 0.000 2.316 315 A HA 0.934 5.255 4.320 0.002 0.000 0.284 315 A C -0.684 176.783 177.584 -0.195 0.000 1.115 315 A CA -0.369 51.568 52.037 -0.167 0.000 0.812 315 A CB 0.666 19.556 19.000 -0.184 0.000 1.064 315 A HN 0.805 nan 8.150 nan 0.000 0.489 316 L N 1.440 122.529 121.223 -0.222 0.000 2.455 316 L HA 0.628 4.969 4.340 0.002 0.000 0.264 316 L C 0.241 176.830 176.870 -0.468 0.000 0.968 316 L CA -0.662 53.978 54.840 -0.333 0.000 0.827 316 L CB 2.513 44.468 42.059 -0.175 0.000 1.317 316 L HN 0.831 nan 8.230 nan 0.000 0.407 317 G N 1.869 110.286 108.800 -0.638 0.000 2.417 317 G HA2 0.727 4.687 3.960 0.002 0.000 0.320 317 G HA3 0.727 4.687 3.960 0.002 0.000 0.320 317 G C -1.434 173.122 174.900 -0.574 0.000 1.204 317 G CA -0.173 44.669 45.100 -0.430 0.000 0.923 317 G HN 0.244 nan 8.290 nan 0.000 0.466 318 F N 2.260 122.258 119.950 0.079 0.000 2.540 318 F HA 0.427 4.955 4.527 0.001 0.000 0.317 318 F C -1.737 174.112 175.800 0.082 0.000 1.104 318 F CA -2.261 55.770 58.000 0.052 0.000 0.913 318 F CB 2.983 41.978 39.000 -0.009 0.000 1.170 318 F HN 0.268 nan 8.300 nan 0.000 0.450 319 P HA -0.079 nan 4.420 nan 0.000 0.216 319 P C 0.519 177.908 177.300 0.149 0.000 1.153 319 P CA 1.461 64.654 63.100 0.156 0.000 0.844 319 P CB 0.512 32.280 31.700 0.113 0.000 0.787 320 E N -3.936 116.351 120.200 0.146 0.000 1.916 320 E HA 0.055 4.406 4.350 0.002 0.000 0.163 320 E C 1.399 178.018 176.600 0.032 0.000 0.816 320 E CA 0.477 56.931 56.400 0.090 0.000 1.258 320 E CB -1.299 28.444 29.700 0.072 0.000 2.604 320 E HN 0.004 nan 8.360 nan 0.000 0.627 321 G N 0.711 109.537 108.800 0.043 0.000 2.653 321 G HA2 -0.203 3.758 3.960 0.002 0.000 0.212 321 G HA3 -0.203 3.758 3.960 0.002 0.000 0.212 321 G C 1.407 176.190 174.900 -0.195 0.000 1.138 321 G CA 1.074 46.151 45.100 -0.039 0.000 0.782 321 G HN 0.367 nan 8.290 nan 0.000 0.535 322 S N 0.352 115.919 115.700 -0.221 0.000 2.351 322 S HA -0.118 4.353 4.470 0.002 0.000 0.220 322 S C 1.105 175.546 174.600 -0.265 0.000 1.035 322 S CA 0.617 58.601 58.200 -0.360 0.000 1.031 322 S CB -0.637 62.399 63.200 -0.272 0.000 0.928 322 S HN 0.809 nan 8.310 nan 0.000 0.433 323 V N 2.190 122.016 119.914 -0.147 0.000 5.560 323 V HA -0.200 3.920 4.120 0.002 0.000 0.297 323 V C 0.339 176.357 176.094 -0.128 0.000 0.697 323 V CA 0.562 62.801 62.300 -0.101 0.000 1.103 323 V CB -2.308 29.459 31.823 -0.094 0.000 1.292 323 V HN 0.691 nan 8.190 nan 0.000 0.440 324 Q N 2.925 122.672 119.800 -0.087 0.000 2.408 324 Q HA 0.075 4.416 4.340 0.002 0.000 0.357 324 Q C 0.754 176.694 176.000 -0.101 0.000 1.236 324 Q CA 1.599 57.356 55.803 -0.078 0.000 1.053 324 Q CB 0.246 29.032 28.738 0.079 0.000 1.238 324 Q HN 0.859 nan 8.270 nan 0.000 0.428 325 M N -0.305 119.223 119.600 -0.119 0.000 1.855 325 M HA 0.176 4.657 4.480 0.002 0.000 0.221 325 M C 1.123 177.326 176.300 -0.162 0.000 1.275 325 M CA -0.159 55.046 55.300 -0.157 0.000 0.937 325 M CB 0.098 32.576 32.600 -0.203 0.000 1.279 325 M HN 0.725 nan 8.290 nan 0.000 0.490 326 E N 0.149 120.201 120.200 -0.246 0.000 2.013 326 E HA -0.188 4.163 4.350 0.002 0.000 0.202 326 E C 0.395 176.805 176.600 -0.317 0.000 1.018 326 E CA 1.334 57.535 56.400 -0.330 0.000 0.834 326 E CB -0.598 28.796 29.700 -0.511 0.000 0.770 326 E HN 0.644 nan 8.360 nan 0.000 0.459 327 H N 0.676 119.623 119.070 -0.205 0.000 2.408 327 H HA 0.351 4.908 4.556 0.001 0.000 0.352 327 H C -0.289 175.003 175.328 -0.059 0.000 1.607 327 H CA 0.193 56.140 56.048 -0.169 0.000 1.445 327 H CB 0.812 30.300 29.762 -0.456 0.000 1.664 327 H HN 0.341 nan 8.280 nan 0.000 0.605 328 E N -0.043 120.308 120.200 0.251 0.000 2.448 328 E HA 0.430 4.781 4.350 0.002 0.000 0.288 328 E C -1.168 175.634 176.600 0.336 0.000 0.936 328 E CA -0.450 56.128 56.400 0.296 0.000 0.809 328 E CB 0.623 30.466 29.700 0.238 0.000 1.408 328 E HN 0.829 nan 8.360 nan 0.000 0.393 329 G N 0.987 110.050 108.800 0.437 0.000 2.827 329 G HA2 0.209 4.170 3.960 0.002 0.000 0.296 329 G HA3 0.209 4.170 3.960 0.002 0.000 0.296 329 G C 0.522 175.605 174.900 0.305 0.000 1.362 329 G CA -0.143 45.160 45.100 0.337 0.000 0.809 329 G HN 0.272 nan 8.290 nan 0.000 0.522 330 T N -0.598 114.059 114.554 0.173 0.000 2.635 330 T HA 0.247 4.598 4.350 0.002 0.000 0.267 330 T C 1.148 176.020 174.700 0.287 0.000 1.040 330 T CA 2.479 64.668 62.100 0.147 0.000 1.156 330 T CB -0.526 68.366 68.868 0.041 0.000 0.863 330 T HN 1.355 nan 8.240 nan 0.000 0.430 331 G N -0.412 108.583 108.800 0.325 0.000 2.435 331 G HA2 0.510 4.471 3.960 0.002 0.000 0.296 331 G HA3 0.510 4.471 3.960 0.002 0.000 0.296 331 G C -1.951 173.249 174.900 0.500 0.000 1.240 331 G CA -0.435 44.887 45.100 0.371 0.000 0.872 331 G HN 0.469 nan 8.290 nan 0.000 0.480 332 F N -1.443 118.598 119.950 0.152 0.000 2.770 332 F HA 0.762 5.290 4.527 0.001 0.000 0.313 332 F C -0.848 174.992 175.800 0.067 0.000 1.154 332 F CA -1.087 56.991 58.000 0.130 0.000 0.923 332 F CB 1.312 40.400 39.000 0.148 0.000 1.301 332 F HN 1.027 nan 8.300 nan 0.000 0.449 333 V N 0.303 120.305 119.914 0.147 0.000 2.864 333 V HA 0.818 4.939 4.120 0.002 0.000 0.314 333 V C -0.992 175.158 176.094 0.093 0.000 1.073 333 V CA -0.969 61.339 62.300 0.013 0.000 0.956 333 V CB 1.769 33.601 31.823 0.015 0.000 1.023 333 V HN 0.779 nan 8.190 nan 0.000 0.435 334 I N 2.780 123.353 120.570 0.006 0.000 2.359 334 I HA 0.503 4.673 4.170 0.002 0.000 0.294 334 I C 0.763 176.872 176.117 -0.012 0.000 0.987 334 I CA 0.369 61.648 61.300 -0.036 0.000 1.225 334 I CB 1.549 39.469 38.000 -0.133 0.000 1.366 334 I HN 0.904 nan 8.210 nan 0.000 0.466 335 S N 5.161 120.854 115.700 -0.011 0.000 2.584 335 S HA 0.179 4.650 4.470 0.002 0.000 0.270 335 S C 1.659 176.272 174.600 0.022 0.000 1.346 335 S CA -0.366 57.841 58.200 0.013 0.000 1.018 335 S CB 0.560 63.774 63.200 0.024 0.000 0.899 335 S HN 0.509 nan 8.310 nan 0.000 0.542 336 R N 2.623 123.140 120.500 0.028 0.000 2.171 336 R HA -0.115 4.226 4.340 0.002 0.000 0.226 336 R C 0.674 177.005 176.300 0.051 0.000 1.113 336 R CA 1.552 57.675 56.100 0.038 0.000 0.887 336 R CB -1.756 28.561 30.300 0.029 0.000 0.830 336 R HN 0.895 nan 8.270 nan 0.000 0.432 337 N N 1.433 120.160 118.700 0.045 0.000 2.416 337 N HA -0.050 4.691 4.740 0.002 0.000 0.291 337 N C 0.003 175.554 175.510 0.070 0.000 1.257 337 N CA 0.503 53.585 53.050 0.054 0.000 1.043 337 N CB 0.963 39.476 38.487 0.043 0.000 1.441 337 N HN 0.102 nan 8.380 nan 0.000 0.490 338 S N 0.983 116.746 115.700 0.106 0.000 2.506 338 S HA -0.036 4.435 4.470 0.002 0.000 0.255 338 S C -0.833 173.955 174.600 0.313 0.000 0.976 338 S CA -0.361 57.938 58.200 0.164 0.000 1.493 338 S CB -0.000 63.238 63.200 0.063 0.000 1.241 338 S HN 0.531 nan 8.310 nan 0.000 0.655 339 D N 1.177 121.703 120.400 0.211 0.000 2.720 339 D HA -0.168 4.473 4.640 0.002 0.000 0.229 339 D C -0.591 175.839 176.300 0.216 0.000 1.198 339 D CA 1.138 55.241 54.000 0.171 0.000 0.639 339 D CB -1.437 39.422 40.800 0.099 0.000 1.003 339 D HN 0.369 nan 8.370 nan 0.000 0.411 340 F N -0.473 119.500 119.950 0.037 0.000 2.523 340 F HA 0.571 5.099 4.527 0.002 0.000 0.329 340 F C 1.333 177.155 175.800 0.036 0.000 1.061 340 F CA -0.347 57.678 58.000 0.043 0.000 0.967 340 F CB 1.506 40.544 39.000 0.063 0.000 1.218 340 F HN -0.045 nan 8.300 nan 0.000 0.480 341 A N 2.570 125.474 122.820 0.141 0.000 1.887 341 A HA 0.172 4.493 4.320 0.002 0.000 0.212 341 A C 0.903 178.570 177.584 0.137 0.000 1.198 341 A CA 0.401 52.496 52.037 0.097 0.000 0.628 341 A CB -0.805 18.212 19.000 0.029 0.000 0.847 341 A HN 0.616 nan 8.150 nan 0.000 0.449 342 I N -3.032 117.650 120.570 0.186 0.000 2.836 342 I HA 0.266 4.437 4.170 0.002 0.000 0.285 342 I C 0.836 177.042 176.117 0.148 0.000 1.174 342 I CA 0.280 61.673 61.300 0.155 0.000 1.405 342 I CB 0.806 38.898 38.000 0.153 0.000 1.385 342 I HN -0.011 nan 8.210 nan 0.000 0.594 343 T N 3.274 117.884 114.554 0.093 0.000 3.042 343 T HA 0.448 4.799 4.350 0.002 0.000 0.245 343 T C 0.418 175.106 174.700 -0.020 0.000 1.029 343 T CA 0.673 62.805 62.100 0.053 0.000 1.120 343 T CB 0.165 69.069 68.868 0.060 0.000 0.917 343 T HN 0.867 nan 8.240 nan 0.000 0.467 344 A N -0.705 122.087 122.820 -0.046 0.000 2.588 344 A HA 0.693 5.014 4.320 0.002 0.000 0.290 344 A C -1.636 175.784 177.584 -0.273 0.000 1.136 344 A CA -0.667 51.253 52.037 -0.196 0.000 0.681 344 A CB 1.319 20.262 19.000 -0.094 0.000 1.282 344 A HN 0.300 nan 8.150 nan 0.000 0.421 345 C N 0.347 119.358 119.300 -0.481 0.000 2.832 345 C HA 0.773 5.234 4.460 0.002 0.000 0.383 345 C C -0.458 174.413 174.990 -0.198 0.000 1.046 345 C CA 0.442 59.241 59.018 -0.366 0.000 1.242 345 C CB 0.368 27.779 27.740 -0.547 0.000 1.693 345 C HN 1.400 nan 8.230 nan 0.000 0.497 346 T N 4.776 119.329 114.554 -0.002 0.000 2.887 346 T HA 0.566 4.917 4.350 0.002 0.000 0.288 346 T C -1.183 173.648 174.700 0.218 0.000 1.021 346 T CA -0.146 62.026 62.100 0.121 0.000 1.000 346 T CB 1.067 70.007 68.868 0.120 0.000 1.034 346 T HN 0.778 nan 8.240 nan 0.000 0.467 347 W N 5.618 126.961 121.300 0.072 0.000 2.318 347 W HA 0.294 4.956 4.660 0.002 0.000 0.362 347 W C 1.021 177.574 176.519 0.057 0.000 0.978 347 W CA -0.733 56.656 57.345 0.074 0.000 1.509 347 W CB -0.557 28.951 29.460 0.080 0.000 1.437 347 W HN 0.880 nan 8.180 nan 0.000 0.361 348 T N 2.987 117.773 114.554 0.387 0.000 2.653 348 T HA -0.331 4.020 4.350 0.002 0.000 0.268 348 T C 1.618 176.450 174.700 0.220 0.000 1.035 348 T CA 2.304 64.575 62.100 0.285 0.000 1.154 348 T CB -0.016 68.978 68.868 0.210 0.000 0.862 348 T HN 0.521 nan 8.240 nan 0.000 0.441 349 N N 0.961 119.837 118.700 0.293 0.000 2.018 349 N HA -0.160 4.581 4.740 0.002 0.000 0.196 349 N C 1.928 177.344 175.510 -0.156 0.000 1.043 349 N CA 1.009 54.125 53.050 0.110 0.000 0.856 349 N CB -0.135 38.496 38.487 0.240 0.000 1.042 349 N HN 0.217 nan 8.380 nan 0.000 0.423 350 K N 1.429 121.568 120.400 -0.436 0.000 2.044 350 K HA -0.128 4.193 4.320 0.002 0.000 0.210 350 K C 1.873 178.265 176.600 -0.347 0.000 1.049 350 K CA 1.424 57.411 56.287 -0.500 0.000 0.927 350 K CB -0.254 31.858 32.500 -0.647 0.000 0.713 350 K HN 0.368 nan 8.250 nan 0.000 0.443 351 K N -0.995 119.206 120.400 -0.332 0.000 2.021 351 K HA -0.088 4.232 4.320 0.002 0.000 0.205 351 K C 0.474 176.544 176.600 -0.883 0.000 1.047 351 K CA 0.962 56.871 56.287 -0.630 0.000 0.943 351 K CB 0.021 32.129 32.500 -0.652 0.000 0.725 351 K HN 0.113 nan 8.250 nan 0.000 0.439 352 W N 2.330 123.549 121.300 -0.135 0.000 2.453 352 W HA 0.260 4.921 4.660 0.001 0.000 0.298 352 W C -2.068 174.251 176.519 -0.332 0.000 0.983 352 W CA -1.997 55.173 57.345 -0.291 0.000 1.600 352 W CB 0.953 30.160 29.460 -0.422 0.000 1.430 352 W HN -0.007 nan 8.180 nan 0.000 0.422 353 P HA -0.276 nan 4.420 nan 0.000 0.216 353 P C 1.287 178.605 177.300 0.031 0.000 1.150 353 P CA 1.990 65.084 63.100 -0.010 0.000 0.837 353 P CB 0.112 31.813 31.700 0.002 0.000 0.786 354 H N -0.753 118.411 119.070 0.157 0.000 2.568 354 H HA 0.186 4.743 4.556 0.002 0.000 0.281 354 H C 1.672 177.088 175.328 0.146 0.000 1.028 354 H CA 0.857 56.985 56.048 0.134 0.000 1.199 354 H CB -1.143 28.695 29.762 0.127 0.000 1.352 354 H HN 0.119 nan 8.280 nan 0.000 0.605 355 A N 0.872 123.648 122.820 -0.073 0.000 1.855 355 A HA 0.448 4.769 4.320 0.002 0.000 0.213 355 A C 1.643 179.368 177.584 0.234 0.000 1.195 355 A CA 0.662 52.747 52.037 0.081 0.000 0.610 355 A CB -0.634 18.380 19.000 0.023 0.000 0.837 355 A HN 0.639 nan 8.150 nan 0.000 0.444 356 A N -0.176 122.792 122.820 0.247 0.000 2.325 356 A HA 0.658 4.979 4.320 0.002 0.000 0.333 356 A C -2.882 174.800 177.584 0.163 0.000 1.155 356 A CA -1.817 50.442 52.037 0.370 0.000 0.814 356 A CB 0.268 19.551 19.000 0.471 0.000 1.206 356 A HN 0.172 nan 8.150 nan 0.000 0.482 357 P HA 0.293 nan 4.420 nan 0.000 0.276 357 P C -0.695 176.621 177.300 0.027 0.000 1.235 357 P CA -0.038 63.042 63.100 -0.033 0.000 0.772 357 P CB 0.463 32.060 31.700 -0.171 0.000 0.871 358 E N 1.978 122.203 120.200 0.040 0.000 2.653 358 E HA 0.199 4.550 4.350 0.002 0.000 0.264 358 E C 1.641 178.275 176.600 0.056 0.000 0.949 358 E CA 1.898 58.331 56.400 0.055 0.000 0.953 358 E CB -0.604 29.121 29.700 0.041 0.000 0.925 358 E HN 0.746 nan 8.360 nan 0.000 0.475 359 G N 1.692 110.542 108.800 0.082 0.000 2.217 359 G HA2 -0.247 3.714 3.960 0.002 0.000 0.246 359 G HA3 -0.247 3.714 3.960 0.002 0.000 0.246 359 G C -0.031 174.939 174.900 0.117 0.000 0.990 359 G CA 0.114 45.265 45.100 0.085 0.000 0.627 359 G HN 0.311 nan 8.290 nan 0.000 0.522 360 K N 0.755 121.240 120.400 0.141 0.000 2.207 360 K HA 0.696 5.017 4.320 0.002 0.000 0.255 360 K C -0.660 176.115 176.600 0.292 0.000 0.941 360 K CA -0.377 56.033 56.287 0.205 0.000 0.825 360 K CB 1.716 34.325 32.500 0.181 0.000 1.119 360 K HN 0.057 nan 8.250 nan 0.000 0.430 361 T N 2.592 117.338 114.554 0.320 0.000 2.772 361 T HA 0.328 4.679 4.350 0.002 0.000 0.288 361 T C -0.858 174.013 174.700 0.286 0.000 0.994 361 T CA -0.541 61.768 62.100 0.348 0.000 0.951 361 T CB 0.380 69.390 68.868 0.236 0.000 0.933 361 T HN 0.210 nan 8.240 nan 0.000 0.447 362 L N 6.477 127.863 121.223 0.270 0.000 2.276 362 L HA 0.578 4.919 4.340 0.002 0.000 0.286 362 L C -0.958 175.975 176.870 0.105 0.000 1.024 362 L CA -0.301 54.593 54.840 0.091 0.000 0.826 362 L CB 0.194 42.272 42.059 0.032 0.000 1.211 362 L HN 0.563 nan 8.230 nan 0.000 0.422 363 L N 4.661 125.910 121.223 0.042 0.000 2.358 363 L HA 0.647 4.988 4.340 0.002 0.000 0.268 363 L C -0.070 176.798 176.870 -0.003 0.000 1.032 363 L CA -0.900 53.962 54.840 0.036 0.000 0.805 363 L CB 1.627 43.715 42.059 0.049 0.000 1.253 363 L HN 0.591 nan 8.230 nan 0.000 0.452 364 R N 1.113 121.613 120.500 0.000 0.000 2.515 364 R HA 0.708 5.049 4.340 0.002 0.000 0.291 364 R C -1.683 174.573 176.300 -0.072 0.000 1.046 364 R CA -0.370 55.697 56.100 -0.057 0.000 0.914 364 R CB 1.908 32.194 30.300 -0.024 0.000 1.191 364 R HN 0.756 nan 8.270 nan 0.000 0.435 365 A N 3.982 126.724 122.820 -0.131 0.000 2.355 365 A HA 0.580 4.901 4.320 0.002 0.000 0.317 365 A C -1.832 175.643 177.584 -0.182 0.000 1.094 365 A CA -0.497 51.481 52.037 -0.099 0.000 0.764 365 A CB 0.964 19.937 19.000 -0.046 0.000 1.230 365 A HN 0.667 nan 8.150 nan 0.000 0.448 366 Y N 0.816 121.090 120.300 -0.044 0.000 2.420 366 Y HA 0.595 5.146 4.550 0.001 0.000 0.334 366 Y C 0.173 176.068 175.900 -0.009 0.000 1.094 366 Y CA -0.150 57.935 58.100 -0.025 0.000 1.126 366 Y CB 2.200 40.632 38.460 -0.048 0.000 1.217 366 Y HN 0.497 nan 8.280 nan 0.000 0.462 367 V N 1.234 121.255 119.914 0.177 0.000 3.078 367 V HA 0.880 5.001 4.120 0.002 0.000 0.311 367 V C -0.247 175.913 176.094 0.111 0.000 1.138 367 V CA -0.721 61.646 62.300 0.113 0.000 1.007 367 V CB 1.848 33.707 31.823 0.060 0.000 1.045 367 V HN 0.979 nan 8.190 nan 0.000 0.432 368 G N 2.510 111.356 108.800 0.077 0.000 3.039 368 G HA2 0.076 4.037 3.960 0.002 0.000 0.686 368 G HA3 0.076 4.037 3.960 0.002 0.000 0.686 368 G C -1.076 173.856 174.900 0.052 0.000 1.066 368 G CA -0.123 45.011 45.100 0.056 0.000 0.774 368 G HN 1.163 nan 8.290 nan 0.000 0.591 369 K N 1.125 121.548 120.400 0.039 0.000 2.536 369 K HA 0.865 5.186 4.320 0.002 0.000 0.269 369 K C 0.243 176.859 176.600 0.026 0.000 0.965 369 K CA -0.593 55.712 56.287 0.031 0.000 0.860 369 K CB 1.784 34.304 32.500 0.034 0.000 1.423 369 K HN 2.006 nan 8.250 nan 0.000 0.438 370 A N 0.799 123.633 122.820 0.023 0.000 2.584 370 A HA 0.384 4.705 4.320 0.002 0.000 0.239 370 A C 1.179 178.769 177.584 0.011 0.000 1.043 370 A CA 1.556 53.603 52.037 0.018 0.000 0.756 370 A CB -1.312 17.699 19.000 0.019 0.000 0.963 370 A HN 1.385 nan 8.150 nan 0.000 0.511 371 G N 1.413 110.215 108.800 0.003 0.000 4.492 371 G HA2 -0.231 3.730 3.960 0.002 0.000 0.265 371 G HA3 -0.231 3.730 3.960 0.002 0.000 0.265 371 G C 0.260 175.167 174.900 0.011 0.000 1.702 371 G CA 0.373 45.474 45.100 0.003 0.000 1.266 371 G HN 1.061 nan 8.290 nan 0.000 0.643 372 D N 3.279 123.690 120.400 0.018 0.000 2.468 372 D HA 0.357 4.998 4.640 0.002 0.000 0.218 372 D C 0.979 177.293 176.300 0.024 0.000 1.155 372 D CA 0.526 54.540 54.000 0.022 0.000 0.924 372 D CB -0.030 40.786 40.800 0.025 0.000 1.029 372 D HN 0.712 nan 8.370 nan 0.000 0.515 373 E N 0.812 121.025 120.200 0.022 0.000 2.693 373 E HA 0.034 4.385 4.350 0.002 0.000 0.214 373 E C 1.076 177.684 176.600 0.014 0.000 0.990 373 E CA -0.184 56.227 56.400 0.018 0.000 1.047 373 E CB 0.226 29.936 29.700 0.016 0.000 1.039 373 E HN 0.216 nan 8.360 nan 0.000 0.475 374 S N 1.091 116.804 115.700 0.022 0.000 2.447 374 S HA -0.098 4.373 4.470 0.002 0.000 0.233 374 S C 1.966 176.579 174.600 0.022 0.000 1.006 374 S CA 0.358 58.574 58.200 0.028 0.000 0.957 374 S CB -0.784 62.433 63.200 0.028 0.000 0.773 374 S HN 0.350 nan 8.310 nan 0.000 0.507 375 I N 1.673 122.253 120.570 0.017 0.000 2.530 375 I HA -0.119 4.052 4.170 0.002 0.000 0.257 375 I C 1.903 178.024 176.117 0.007 0.000 1.179 375 I CA 0.766 62.074 61.300 0.014 0.000 1.440 375 I CB -0.778 37.233 38.000 0.019 0.000 1.087 375 I HN 0.199 nan 8.210 nan 0.000 0.440 376 V N 0.773 120.680 119.914 -0.011 0.000 3.078 376 V HA -0.188 3.933 4.120 0.002 0.000 0.265 376 V C 1.800 177.899 176.094 0.008 0.000 1.122 376 V CA 1.520 63.793 62.300 -0.046 0.000 1.141 376 V CB -0.756 30.960 31.823 -0.178 0.000 0.735 376 V HN 0.425 nan 8.190 nan 0.000 0.498 377 D N 0.026 120.456 120.400 0.049 0.000 2.216 377 D HA 0.116 4.757 4.640 0.002 0.000 0.208 377 D C 1.071 177.399 176.300 0.046 0.000 0.960 377 D CA 0.165 54.216 54.000 0.084 0.000 0.861 377 D CB -0.010 40.840 40.800 0.084 0.000 0.985 377 D HN 0.323 nan 8.370 nan 0.000 0.493 378 L N 1.934 123.173 121.223 0.027 0.000 2.535 378 L HA -0.058 4.282 4.340 0.002 0.000 0.301 378 L C 1.219 178.095 176.870 0.009 0.000 1.275 378 L CA -0.052 54.797 54.840 0.015 0.000 0.843 378 L CB -0.214 41.850 42.059 0.008 0.000 1.094 378 L HN 0.009 nan 8.230 nan 0.000 0.532 379 S N -0.273 115.428 115.700 0.003 0.000 2.600 379 S HA 0.050 4.521 4.470 0.002 0.000 0.265 379 S C 0.577 175.171 174.600 -0.010 0.000 1.325 379 S CA -0.568 57.629 58.200 -0.004 0.000 1.002 379 S CB 1.103 64.299 63.200 -0.006 0.000 0.921 379 S HN 0.626 nan 8.310 nan 0.000 0.554 380 D N 1.602 121.992 120.400 -0.017 0.000 2.170 380 D HA -0.183 4.457 4.640 0.002 0.000 0.193 380 D C 1.774 178.062 176.300 -0.020 0.000 1.004 380 D CA 1.933 55.919 54.000 -0.024 0.000 0.860 380 D CB -0.328 40.454 40.800 -0.030 0.000 0.931 380 D HN 0.588 nan 8.370 nan 0.000 0.448 381 N N 0.889 119.579 118.700 -0.016 0.000 2.007 381 N HA -0.164 4.577 4.740 0.002 0.000 0.197 381 N C 1.389 176.893 175.510 -0.011 0.000 1.050 381 N CA 1.327 54.369 53.050 -0.013 0.000 0.856 381 N CB -0.684 37.796 38.487 -0.011 0.000 1.050 381 N HN 0.192 nan 8.380 nan 0.000 0.423 382 D N 1.008 121.403 120.400 -0.009 0.000 2.149 382 D HA -0.094 4.547 4.640 0.002 0.000 0.194 382 D C 2.155 178.451 176.300 -0.007 0.000 1.001 382 D CA 0.594 54.590 54.000 -0.007 0.000 0.849 382 D CB -0.363 40.435 40.800 -0.004 0.000 0.939 382 D HN 0.299 nan 8.370 nan 0.000 0.449 383 I N 0.414 120.978 120.570 -0.009 0.000 2.110 383 I HA -0.230 3.941 4.170 0.002 0.000 0.236 383 I C 2.242 178.353 176.117 -0.011 0.000 1.068 383 I CA 0.814 62.108 61.300 -0.010 0.000 1.333 383 I CB -0.237 37.754 38.000 -0.015 0.000 1.054 383 I HN -0.046 nan 8.210 nan 0.000 0.402 384 I N 0.935 121.496 120.570 -0.016 0.000 2.502 384 I HA -0.304 3.867 4.170 0.002 0.000 0.258 384 I C 2.054 178.171 176.117 0.000 0.000 1.172 384 I CA 1.041 62.333 61.300 -0.013 0.000 1.430 384 I CB -0.675 37.311 38.000 -0.023 0.000 1.086 384 I HN 0.355 nan 8.210 nan 0.000 0.440 385 N N 1.044 119.742 118.700 -0.003 0.000 2.197 385 N HA 0.030 4.771 4.740 0.002 0.000 0.184 385 N C 1.984 177.491 175.510 -0.006 0.000 1.030 385 N CA 1.166 54.215 53.050 -0.002 0.000 0.851 385 N CB -0.059 38.424 38.487 -0.007 0.000 1.003 385 N HN 0.302 nan 8.380 nan 0.000 0.430 386 I N 0.819 121.384 120.570 -0.009 0.000 2.264 386 I HA -0.216 3.955 4.170 0.002 0.000 0.248 386 I C 2.108 178.222 176.117 -0.006 0.000 1.111 386 I CA 0.713 62.004 61.300 -0.014 0.000 1.382 386 I CB -0.197 37.797 38.000 -0.009 0.000 1.060 386 I HN -0.093 nan 8.210 nan 0.000 0.418 387 V N 1.164 121.083 119.914 0.008 0.000 2.261 387 V HA -0.282 3.839 4.120 0.002 0.000 0.246 387 V C 2.385 178.500 176.094 0.035 0.000 1.047 387 V CA 1.841 64.156 62.300 0.026 0.000 1.015 387 V CB -0.457 31.378 31.823 0.020 0.000 0.642 387 V HN 0.358 nan 8.190 nan 0.000 0.446 388 L N -0.531 120.712 121.223 0.033 0.000 2.093 388 L HA -0.138 4.203 4.340 0.002 0.000 0.208 388 L C 2.704 179.575 176.870 0.002 0.000 1.085 388 L CA 1.311 56.172 54.840 0.035 0.000 0.755 388 L CB -0.655 41.435 42.059 0.052 0.000 0.904 388 L HN 0.336 nan 8.230 nan 0.000 0.435 389 E N 0.577 120.767 120.200 -0.017 0.000 2.097 389 E HA -0.251 4.100 4.350 0.002 0.000 0.196 389 E C 1.580 178.130 176.600 -0.084 0.000 1.000 389 E CA 1.863 58.234 56.400 -0.049 0.000 0.804 389 E CB 0.032 29.697 29.700 -0.058 0.000 0.740 389 E HN 0.513 nan 8.360 nan 0.000 0.454 390 D N -0.406 119.945 120.400 -0.081 0.000 2.162 390 D HA -0.065 4.576 4.640 0.002 0.000 0.205 390 D C 1.865 178.207 176.300 0.070 0.000 0.964 390 D CA 0.162 54.083 54.000 -0.132 0.000 0.847 390 D CB -0.215 40.521 40.800 -0.107 0.000 0.988 390 D HN 0.040 nan 8.370 nan 0.000 0.480 391 L N 1.115 122.397 121.223 0.098 0.000 2.042 391 L HA -0.152 4.189 4.340 0.002 0.000 0.210 391 L C 1.744 178.650 176.870 0.062 0.000 1.076 391 L CA 1.765 56.681 54.840 0.127 0.000 0.749 391 L CB -0.243 41.861 42.059 0.075 0.000 0.893 391 L HN -0.088 nan 8.230 nan 0.000 0.432 392 K N -0.769 119.634 120.400 0.004 0.000 2.280 392 K HA -0.149 4.172 4.320 0.002 0.000 0.202 392 K C 1.738 178.325 176.600 -0.021 0.000 1.047 392 K CA 0.952 57.219 56.287 -0.034 0.000 0.942 392 K CB -0.049 32.425 32.500 -0.045 0.000 0.739 392 K HN 0.326 nan 8.250 nan 0.000 0.457 393 K N 0.556 120.964 120.400 0.012 0.000 2.515 393 K HA -0.050 4.271 4.320 0.002 0.000 0.196 393 K C 1.056 177.686 176.600 0.050 0.000 1.038 393 K CA 0.959 57.264 56.287 0.030 0.000 0.967 393 K CB 0.317 32.840 32.500 0.037 0.000 0.780 393 K HN 0.104 nan 8.250 nan 0.000 0.483 394 V N -2.219 117.709 119.914 0.024 0.000 3.157 394 V HA 0.365 4.486 4.120 0.002 0.000 0.361 394 V C -0.658 175.362 176.094 -0.124 0.000 1.421 394 V CA -0.811 61.447 62.300 -0.070 0.000 1.213 394 V CB -0.621 31.120 31.823 -0.138 0.000 1.164 394 V HN 0.215 nan 8.190 nan 0.000 0.559 395 M N -1.379 118.160 119.600 -0.100 0.000 2.958 395 M HA 0.555 5.036 4.480 0.002 0.000 0.265 395 M C -2.320 173.903 176.300 -0.128 0.000 0.976 395 M CA -0.475 54.745 55.300 -0.133 0.000 0.792 395 M CB 1.191 33.697 32.600 -0.156 0.000 1.668 395 M HN -0.038 nan 8.290 nan 0.000 0.559 396 N N 1.471 120.086 118.700 -0.142 0.000 2.426 396 N HA 0.649 5.390 4.740 0.002 0.000 0.275 396 N C -1.278 174.122 175.510 -0.184 0.000 1.019 396 N CA -0.289 52.681 53.050 -0.133 0.000 0.941 396 N CB 1.384 39.807 38.487 -0.105 0.000 1.123 396 N HN 0.619 nan 8.380 nan 0.000 0.486 397 I N 2.038 122.499 120.570 -0.181 0.000 2.479 397 I HA 0.222 4.393 4.170 0.002 0.000 0.279 397 I C -0.500 175.530 176.117 -0.145 0.000 1.102 397 I CA -0.715 60.434 61.300 -0.252 0.000 1.196 397 I CB -0.121 37.716 38.000 -0.272 0.000 1.427 397 I HN 0.336 nan 8.210 nan 0.000 0.503 398 N N 4.954 123.582 118.700 -0.121 0.000 2.416 398 N HA 0.489 5.230 4.740 0.002 0.000 0.265 398 N C 0.630 176.130 175.510 -0.016 0.000 1.195 398 N CA 0.539 53.555 53.050 -0.056 0.000 0.943 398 N CB 0.892 39.352 38.487 -0.045 0.000 1.115 398 N HN 0.815 nan 8.380 nan 0.000 0.481 399 G N 1.031 109.840 108.800 0.015 0.000 2.500 399 G HA2 -0.126 3.835 3.960 0.002 0.000 0.209 399 G HA3 -0.126 3.835 3.960 0.002 0.000 0.209 399 G C -1.368 173.598 174.900 0.111 0.000 1.283 399 G CA -0.779 44.358 45.100 0.062 0.000 0.960 399 G HN 0.406 nan 8.290 nan 0.000 0.528 400 E N 0.121 120.412 120.200 0.152 0.000 2.336 400 E HA 0.585 4.936 4.350 0.002 0.000 0.267 400 E C -2.560 174.149 176.600 0.183 0.000 0.906 400 E CA -1.545 54.958 56.400 0.172 0.000 0.781 400 E CB 1.753 31.499 29.700 0.076 0.000 1.261 400 E HN 0.288 nan 8.360 nan 0.000 0.436 401 P HA 0.004 nan 4.420 nan 0.000 0.267 401 P C 0.674 177.835 177.300 -0.232 0.000 1.209 401 P CA 0.324 63.163 63.100 -0.436 0.000 0.763 401 P CB 0.490 31.907 31.700 -0.473 0.000 0.816 402 E N 3.972 124.042 120.200 -0.216 0.000 2.046 402 E HA -0.097 4.254 4.350 0.002 0.000 0.190 402 E C 0.505 177.064 176.600 -0.068 0.000 0.982 402 E CA 0.760 57.117 56.400 -0.072 0.000 0.800 402 E CB 0.009 29.707 29.700 -0.002 0.000 0.756 402 E HN 0.257 nan 8.360 nan 0.000 0.449 403 M N 1.626 121.164 119.600 -0.104 0.000 2.383 403 M HA 0.346 4.827 4.480 0.002 0.000 0.325 403 M C -1.536 174.650 176.300 -0.190 0.000 1.092 403 M CA -0.230 55.027 55.300 -0.071 0.000 0.961 403 M CB 1.994 34.647 32.600 0.089 0.000 1.672 403 M HN -0.058 nan 8.290 nan 0.000 0.438 404 T N 4.177 118.650 114.554 -0.135 0.000 2.937 404 T HA 0.429 4.780 4.350 0.002 0.000 0.297 404 T C -1.626 173.009 174.700 -0.108 0.000 0.991 404 T CA -0.402 61.612 62.100 -0.144 0.000 0.990 404 T CB 0.986 69.784 68.868 -0.116 0.000 0.991 404 T HN 0.782 nan 8.240 nan 0.000 0.440 405 C N 5.718 124.946 119.300 -0.120 0.000 2.407 405 C HA 0.741 5.202 4.460 0.002 0.000 0.328 405 C C -0.061 174.873 174.990 -0.094 0.000 1.137 405 C CA -0.257 58.703 59.018 -0.096 0.000 1.390 405 C CB -1.093 26.592 27.740 -0.092 0.000 1.989 405 C HN 0.763 nan 8.230 nan 0.000 0.432 406 V N 4.398 124.262 119.914 -0.082 0.000 2.997 406 V HA 0.841 4.962 4.120 0.002 0.000 0.311 406 V C 0.532 176.572 176.094 -0.090 0.000 1.066 406 V CA 0.064 62.316 62.300 -0.080 0.000 1.039 406 V CB 2.054 33.838 31.823 -0.065 0.000 1.081 406 V HN 0.900 nan 8.190 nan 0.000 0.467 407 T N 2.845 117.340 114.554 -0.098 0.000 3.767 407 T HA 0.485 4.836 4.350 0.002 0.000 0.360 407 T C -0.956 173.616 174.700 -0.212 0.000 1.181 407 T CA -0.853 61.143 62.100 -0.174 0.000 1.110 407 T CB 0.773 69.549 68.868 -0.153 0.000 1.201 407 T HN 0.594 nan 8.240 nan 0.000 0.474 408 R N 2.788 123.116 120.500 -0.287 0.000 2.536 408 R HA 0.738 5.079 4.340 0.002 0.000 0.279 408 R C -1.072 174.960 176.300 -0.447 0.000 1.001 408 R CA -0.497 55.471 56.100 -0.219 0.000 1.027 408 R CB 0.862 31.118 30.300 -0.073 0.000 1.096 408 R HN 0.681 nan 8.270 nan 0.000 0.502 409 W N 1.139 122.419 121.300 -0.034 0.000 2.481 409 W HA 0.294 4.955 4.660 0.001 0.000 0.285 409 W C 0.283 176.768 176.519 -0.057 0.000 1.017 409 W CA -0.429 56.917 57.345 0.002 0.000 1.499 409 W CB 0.529 29.997 29.460 0.013 0.000 1.381 409 W HN 0.761 nan 8.180 nan 0.000 0.390 410 H N 1.068 120.236 119.070 0.163 0.000 2.267 410 H HA -0.085 4.472 4.556 0.001 0.000 0.297 410 H C 0.340 175.743 175.328 0.124 0.000 1.080 410 H CA 1.842 57.959 56.048 0.115 0.000 1.278 410 H CB 0.422 30.220 29.762 0.058 0.000 1.365 410 H HN 0.288 nan 8.280 nan 0.000 0.489 411 E N -0.683 119.648 120.200 0.218 0.000 3.666 411 E HA 0.235 4.586 4.350 0.002 0.000 0.230 411 E C -0.445 176.222 176.600 0.113 0.000 1.235 411 E CA -0.072 56.417 56.400 0.147 0.000 1.096 411 E CB 1.430 31.211 29.700 0.135 0.000 1.287 411 E HN 0.151 nan 8.360 nan 0.000 0.406 412 S N 0.620 116.401 115.700 0.136 0.000 2.559 412 S HA 0.203 4.674 4.470 0.002 0.000 0.226 412 S C 0.447 175.043 174.600 -0.007 0.000 1.000 412 S CA -0.271 57.989 58.200 0.101 0.000 0.948 412 S CB 0.377 63.730 63.200 0.255 0.000 0.870 412 S HN 0.305 nan 8.310 nan 0.000 0.497 413 M N 2.896 122.499 119.600 0.004 0.000 2.131 413 M HA 0.408 4.889 4.480 0.002 0.000 0.345 413 M C -3.131 173.168 176.300 -0.001 0.000 1.060 413 M CA -3.227 52.049 55.300 -0.041 0.000 1.011 413 M CB 0.087 32.661 32.600 -0.044 0.000 1.328 413 M HN -0.242 nan 8.290 nan 0.000 0.396 414 P HA 0.015 nan 4.420 nan 0.000 0.264 414 P C -0.432 176.806 177.300 -0.103 0.000 1.193 414 P CA 0.303 63.417 63.100 0.023 0.000 0.763 414 P CB 0.486 32.205 31.700 0.032 0.000 0.810 415 Q N 2.839 122.622 119.800 -0.028 0.000 2.347 415 Q HA 0.269 4.610 4.340 0.002 0.000 0.262 415 Q C -0.770 175.223 176.000 -0.013 0.000 0.980 415 Q CA -0.433 55.355 55.803 -0.024 0.000 0.867 415 Q CB 0.933 29.746 28.738 0.126 0.000 1.242 415 Q HN 0.430 nan 8.270 nan 0.000 0.453 416 Y N 2.658 122.849 120.300 -0.181 0.000 2.477 416 Y HA 0.257 4.808 4.550 0.001 0.000 0.349 416 Y C 0.825 176.722 175.900 -0.004 0.000 0.977 416 Y CA -0.607 57.245 58.100 -0.415 0.000 1.214 416 Y CB 0.121 38.259 38.460 -0.536 0.000 1.124 416 Y HN 0.447 nan 8.280 nan 0.000 0.521 417 H N 0.407 119.492 119.070 0.024 0.000 2.500 417 H HA 0.382 4.939 4.556 0.001 0.000 0.351 417 H C -0.287 175.070 175.328 0.049 0.000 1.281 417 H CA -1.397 54.673 56.048 0.036 0.000 1.368 417 H CB 1.449 31.241 29.762 0.050 0.000 1.616 417 H HN 0.197 nan 8.280 nan 0.000 0.591 418 V N 1.135 121.134 119.914 0.142 0.000 2.584 418 V HA -0.053 4.068 4.120 0.002 0.000 0.303 418 V C 1.305 177.439 176.094 0.067 0.000 1.035 418 V CA 1.771 64.118 62.300 0.080 0.000 1.172 418 V CB 0.127 31.978 31.823 0.047 0.000 0.896 418 V HN 1.197 nan 8.190 nan 0.000 0.486 419 G N 3.198 112.016 108.800 0.031 0.000 2.176 419 G HA2 -0.320 3.640 3.960 0.002 0.000 0.232 419 G HA3 -0.320 3.640 3.960 0.002 0.000 0.232 419 G C 0.724 175.593 174.900 -0.053 0.000 0.986 419 G CA 0.747 45.831 45.100 -0.026 0.000 0.643 419 G HN 1.055 nan 8.290 nan 0.000 0.522 420 H N 0.912 119.923 119.070 -0.099 0.000 2.357 420 H HA -0.025 4.532 4.556 0.002 0.000 0.296 420 H C 2.494 177.701 175.328 -0.201 0.000 1.108 420 H CA 2.415 58.364 56.048 -0.165 0.000 1.273 420 H CB 0.035 29.697 29.762 -0.167 0.000 1.367 420 H HN 0.400 nan 8.280 nan 0.000 0.498 421 K N -0.315 119.960 120.400 -0.207 0.000 2.057 421 K HA -0.156 4.165 4.320 0.002 0.000 0.207 421 K C 2.252 178.718 176.600 -0.224 0.000 1.049 421 K CA 1.241 57.382 56.287 -0.245 0.000 0.931 421 K CB 0.034 32.447 32.500 -0.144 0.000 0.714 421 K HN 0.373 nan 8.250 nan 0.000 0.440 422 Q N 0.766 120.454 119.800 -0.187 0.000 2.020 422 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 422 Q C 2.084 177.963 176.000 -0.202 0.000 0.982 422 Q CA 1.487 57.194 55.803 -0.160 0.000 0.838 422 Q CB -0.142 28.517 28.738 -0.133 0.000 0.899 422 Q HN 0.275 nan 8.270 nan 0.000 0.423 423 R N -0.162 120.143 120.500 -0.325 0.000 2.091 423 R HA -0.102 4.239 4.340 0.002 0.000 0.238 423 R C 2.267 178.428 176.300 -0.232 0.000 1.136 423 R CA 1.078 56.881 56.100 -0.495 0.000 0.959 423 R CB -0.273 29.547 30.300 -0.800 0.000 0.856 423 R HN 0.250 nan 8.270 nan 0.000 0.437 424 I N 1.214 121.605 120.570 -0.298 0.000 2.394 424 I HA -0.236 3.935 4.170 0.002 0.000 0.251 424 I C 2.339 178.435 176.117 -0.036 0.000 1.136 424 I CA 1.319 62.525 61.300 -0.158 0.000 1.425 424 I CB -0.807 37.019 38.000 -0.291 0.000 1.079 424 I HN 0.197 nan 8.210 nan 0.000 0.425 425 K N 1.250 121.604 120.400 -0.077 0.000 2.026 425 K HA -0.191 4.130 4.320 0.002 0.000 0.208 425 K C 1.954 178.553 176.600 -0.002 0.000 1.048 425 K CA 1.472 57.736 56.287 -0.038 0.000 0.929 425 K CB 0.055 32.521 32.500 -0.057 0.000 0.713 425 K HN 0.303 nan 8.250 nan 0.000 0.439 426 E N 0.596 120.803 120.200 0.012 0.000 2.085 426 E HA -0.231 4.120 4.350 0.002 0.000 0.194 426 E C 1.995 178.638 176.600 0.071 0.000 0.994 426 E CA 1.182 57.616 56.400 0.057 0.000 0.801 426 E CB -0.152 29.622 29.700 0.124 0.000 0.743 426 E HN 0.182 nan 8.360 nan 0.000 0.453 427 L N 1.265 122.551 121.223 0.105 0.000 2.046 427 L HA -0.149 4.192 4.340 0.002 0.000 0.208 427 L C 2.151 179.048 176.870 0.045 0.000 1.077 427 L CA 1.740 56.636 54.840 0.093 0.000 0.747 427 L CB -0.331 41.822 42.059 0.156 0.000 0.896 427 L HN -0.134 nan 8.230 nan 0.000 0.432 428 R N 0.181 120.702 120.500 0.035 0.000 2.073 428 R HA -0.129 4.212 4.340 0.002 0.000 0.234 428 R C 2.263 178.562 176.300 -0.003 0.000 1.134 428 R CA 1.776 57.874 56.100 -0.003 0.000 0.952 428 R CB -0.500 29.798 30.300 -0.002 0.000 0.850 428 R HN 0.525 nan 8.270 nan 0.000 0.433 429 E N -0.529 119.677 120.200 0.010 0.000 2.051 429 E HA -0.189 4.162 4.350 0.002 0.000 0.192 429 E C 1.975 178.583 176.600 0.013 0.000 0.991 429 E CA 1.285 57.692 56.400 0.011 0.000 0.799 429 E CB -0.197 29.510 29.700 0.013 0.000 0.748 429 E HN 0.400 nan 8.360 nan 0.000 0.449 430 A N 1.115 123.948 122.820 0.021 0.000 1.917 430 A HA -0.203 4.118 4.320 0.002 0.000 0.219 430 A C 2.183 179.795 177.584 0.048 0.000 1.182 430 A CA 1.259 53.315 52.037 0.030 0.000 0.633 430 A CB -0.719 18.299 19.000 0.030 0.000 0.819 430 A HN 0.174 nan 8.150 nan 0.000 0.448 431 L N -1.080 120.158 121.223 0.024 0.000 2.141 431 L HA -0.165 4.176 4.340 0.002 0.000 0.209 431 L C 3.051 179.908 176.870 -0.022 0.000 1.094 431 L CA 0.838 55.686 54.840 0.014 0.000 0.763 431 L CB -0.467 41.529 42.059 -0.106 0.000 0.908 431 L HN 0.471 nan 8.230 nan 0.000 0.437 432 A N -0.194 122.605 122.820 -0.035 0.000 1.930 432 A HA -0.196 4.125 4.320 0.002 0.000 0.217 432 A C 2.493 180.077 177.584 0.001 0.000 1.175 432 A CA 1.961 53.979 52.037 -0.032 0.000 0.627 432 A CB -0.470 18.533 19.000 0.004 0.000 0.815 432 A HN 0.495 nan 8.150 nan 0.000 0.443 433 S N -1.450 114.255 115.700 0.008 0.000 2.486 433 S HA 0.428 4.899 4.470 0.002 0.000 0.220 433 S C 1.587 176.173 174.600 -0.022 0.000 1.011 433 S CA 0.881 59.082 58.200 0.002 0.000 0.921 433 S CB 0.069 63.270 63.200 0.001 0.000 0.785 433 S HN 0.833 nan 8.310 nan 0.000 0.517 434 A N -0.568 122.243 122.820 -0.015 0.000 2.324 434 A HA 0.536 4.857 4.320 0.002 0.000 0.220 434 A C 0.096 177.491 177.584 -0.315 0.000 1.209 434 A CA -0.178 51.783 52.037 -0.127 0.000 0.918 434 A CB 0.122 19.084 19.000 -0.064 0.000 0.959 434 A HN 0.525 nan 8.150 nan 0.000 0.507 435 Y N 0.711 121.006 120.300 -0.008 0.000 2.634 435 Y HA 0.238 4.789 4.550 0.002 0.000 0.300 435 Y C -2.618 173.226 175.900 -0.092 0.000 0.977 435 Y CA -2.605 55.505 58.100 0.017 0.000 1.134 435 Y CB 0.929 39.316 38.460 -0.122 0.000 1.161 435 Y HN 0.151 nan 8.280 nan 0.000 0.623 436 P HA 0.079 nan 4.420 nan 0.000 0.262 436 P C 1.013 178.066 177.300 -0.411 0.000 1.182 436 P CA 1.792 64.848 63.100 -0.073 0.000 0.761 436 P CB 1.371 33.185 31.700 0.190 0.000 0.795 437 G N 1.456 109.639 108.800 -1.027 0.000 2.213 437 G HA2 -0.192 3.769 3.960 0.002 0.000 0.236 437 G HA3 -0.192 3.769 3.960 0.002 0.000 0.236 437 G C -0.101 174.298 174.900 -0.835 0.000 0.991 437 G CA -0.088 44.231 45.100 -1.302 0.000 0.629 437 G HN 0.558 nan 8.290 nan 0.000 0.517 438 V N 1.105 120.449 119.914 -0.950 0.000 2.439 438 V HA 0.726 4.847 4.120 0.002 0.000 0.282 438 V C -0.317 175.143 176.094 -1.056 0.000 1.039 438 V CA -0.479 61.342 62.300 -0.798 0.000 0.913 438 V CB 1.063 32.499 31.823 -0.645 0.000 0.983 438 V HN 0.272 nan 8.190 nan 0.000 0.460 439 Y N 3.812 123.952 120.300 -0.268 0.000 2.457 439 Y HA 0.654 5.205 4.550 0.002 0.000 0.343 439 Y C -0.056 175.672 175.900 -0.286 0.000 0.994 439 Y CA -0.850 57.097 58.100 -0.254 0.000 1.031 439 Y CB 2.078 40.408 38.460 -0.217 0.000 1.246 439 Y HN 0.426 nan 8.280 nan 0.000 0.449 440 M N 4.219 123.655 119.600 -0.273 0.000 2.134 440 M HA 0.586 5.067 4.480 0.002 0.000 0.310 440 M C -0.896 174.784 176.300 -1.033 0.000 0.966 440 M CA -0.369 54.643 55.300 -0.480 0.000 0.922 440 M CB 1.842 34.216 32.600 -0.377 0.000 1.537 440 M HN 0.850 nan 8.290 nan 0.000 0.424 441 T N -0.338 113.862 114.554 -0.589 0.000 2.778 441 T HA 1.008 5.359 4.350 0.002 0.000 0.293 441 T C -0.043 174.730 174.700 0.123 0.000 1.144 441 T CA -0.374 61.479 62.100 -0.412 0.000 1.010 441 T CB 2.244 71.003 68.868 -0.181 0.000 1.325 441 T HN 1.026 nan 8.240 nan 0.000 0.515 442 G N -0.673 108.283 108.800 0.260 0.000 2.331 442 G HA2 0.465 4.426 3.960 0.002 0.000 0.402 442 G HA3 0.465 4.426 3.960 0.002 0.000 0.402 442 G C 0.682 175.774 174.900 0.321 0.000 1.275 442 G CA -0.091 45.167 45.100 0.262 0.000 1.003 442 G HN 1.504 nan 8.290 nan 0.000 0.500 443 A N -0.526 122.429 122.820 0.226 0.000 2.131 443 A HA 0.214 4.535 4.320 0.002 0.000 0.220 443 A C 2.381 180.139 177.584 0.290 0.000 1.158 443 A CA 2.853 55.017 52.037 0.213 0.000 0.665 443 A CB -0.475 18.588 19.000 0.105 0.000 0.795 443 A HN 1.418 nan 8.150 nan 0.000 0.460 444 S N -1.571 114.284 115.700 0.259 0.000 2.558 444 S HA 0.226 4.697 4.470 0.002 0.000 0.217 444 S C 0.888 175.427 174.600 -0.101 0.000 0.975 444 S CA 0.340 58.616 58.200 0.127 0.000 0.912 444 S CB -0.256 62.922 63.200 -0.037 0.000 0.776 444 S HN 0.585 nan 8.310 nan 0.000 0.526 445 F N 1.394 121.483 119.950 0.231 0.000 2.468 445 F HA 0.332 4.860 4.527 0.002 0.000 0.250 445 F C 0.825 176.624 175.800 -0.003 0.000 0.990 445 F CA -0.204 57.849 58.000 0.089 0.000 1.043 445 F CB 0.145 39.165 39.000 0.034 0.000 1.184 445 F HN -0.051 nan 8.300 nan 0.000 0.690 446 E N 0.038 120.401 120.200 0.270 0.000 3.167 446 E HA 0.494 4.845 4.350 0.002 0.000 0.212 446 E C -0.806 175.941 176.600 0.244 0.000 1.143 446 E CA -0.390 56.103 56.400 0.156 0.000 1.002 446 E CB 0.877 30.636 29.700 0.098 0.000 1.315 446 E HN 0.530 nan 8.360 nan 0.000 0.422 447 G N 0.137 109.195 108.800 0.430 0.000 3.239 447 G HA2 -0.140 3.821 3.960 0.002 0.000 0.666 447 G HA3 -0.140 3.821 3.960 0.002 0.000 0.666 447 G C 0.270 175.322 174.900 0.254 0.000 1.313 447 G CA -0.410 44.885 45.100 0.324 0.000 1.001 447 G HN 0.380 nan 8.290 nan 0.000 0.573 448 V N 0.872 120.870 119.914 0.141 0.000 3.354 448 V HA 0.568 4.689 4.120 0.002 0.000 0.258 448 V C 1.649 177.750 176.094 0.012 0.000 1.159 448 V CA 1.440 63.762 62.300 0.037 0.000 1.125 448 V CB -0.265 31.500 31.823 -0.097 0.000 0.774 448 V HN 1.854 nan 8.190 nan 0.000 0.464 449 G N 0.066 108.884 108.800 0.029 0.000 2.491 449 G HA2 0.323 4.284 3.960 0.002 0.000 0.238 449 G HA3 0.323 4.284 3.960 0.002 0.000 0.238 449 G C 0.766 175.690 174.900 0.040 0.000 1.277 449 G CA -0.079 45.039 45.100 0.031 0.000 0.851 449 G HN 0.280 nan 8.290 nan 0.000 0.573 450 I N 2.605 123.199 120.570 0.039 0.000 2.145 450 I HA -0.183 3.988 4.170 0.002 0.000 0.244 450 I C -0.113 175.992 176.117 -0.020 0.000 1.075 450 I CA 1.429 62.738 61.300 0.014 0.000 1.332 450 I CB -0.865 37.151 38.000 0.027 0.000 1.033 450 I HN 0.375 nan 8.210 nan 0.000 0.410 451 P HA -0.174 nan 4.420 nan 0.000 0.213 451 P C 1.105 178.402 177.300 -0.006 0.000 1.170 451 P CA 1.623 64.689 63.100 -0.058 0.000 0.902 451 P CB -0.119 31.566 31.700 -0.025 0.000 0.789 452 D N -0.988 119.432 120.400 0.032 0.000 2.172 452 D HA -0.172 4.468 4.640 0.002 0.000 0.196 452 D C 1.912 178.247 176.300 0.059 0.000 0.999 452 D CA 1.152 55.185 54.000 0.056 0.000 0.856 452 D CB -0.741 40.114 40.800 0.092 0.000 0.934 452 D HN 0.199 nan 8.370 nan 0.000 0.453 453 C N 0.601 119.934 119.300 0.056 0.000 2.457 453 C HA -0.020 4.441 4.460 0.002 0.000 0.278 453 C C 2.892 177.912 174.990 0.050 0.000 1.309 453 C CA -0.270 58.786 59.018 0.063 0.000 1.735 453 C CB -0.876 26.899 27.740 0.058 0.000 1.992 453 C HN 0.334 nan 8.230 nan 0.000 0.493 454 I N 2.319 122.908 120.570 0.032 0.000 2.127 454 I HA -0.215 3.956 4.170 0.002 0.000 0.241 454 I C 2.171 178.320 176.117 0.055 0.000 1.075 454 I CA 2.096 63.428 61.300 0.052 0.000 1.334 454 I CB -0.637 37.380 38.000 0.028 0.000 1.040 454 I HN 0.407 nan 8.210 nan 0.000 0.405 455 D N 0.412 120.820 120.400 0.014 0.000 2.149 455 D HA -0.198 4.443 4.640 0.002 0.000 0.201 455 D C 1.993 178.289 176.300 -0.007 0.000 0.972 455 D CA 0.894 54.884 54.000 -0.015 0.000 0.835 455 D CB -0.709 40.073 40.800 -0.031 0.000 0.966 455 D HN 0.410 nan 8.370 nan 0.000 0.476 456 Q N 0.312 120.121 119.800 0.015 0.000 2.152 456 Q HA -0.089 4.252 4.340 0.002 0.000 0.206 456 Q C 2.299 178.295 176.000 -0.007 0.000 0.985 456 Q CA 1.596 57.405 55.803 0.009 0.000 0.863 456 Q CB -0.404 28.363 28.738 0.048 0.000 0.904 456 Q HN 0.517 nan 8.270 nan 0.000 0.422 457 G N 0.542 109.356 108.800 0.023 0.000 2.464 457 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 457 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 457 G C 1.295 176.218 174.900 0.038 0.000 1.138 457 G CA 0.200 45.321 45.100 0.035 0.000 0.793 457 G HN 0.155 nan 8.290 nan 0.000 0.539 458 K N 0.377 120.795 120.400 0.031 0.000 2.031 458 K HA 0.117 4.438 4.320 0.002 0.000 0.205 458 K C 2.921 179.484 176.600 -0.062 0.000 1.049 458 K CA 0.888 57.166 56.287 -0.015 0.000 0.939 458 K CB -0.147 32.278 32.500 -0.124 0.000 0.717 458 K HN 0.226 nan 8.250 nan 0.000 0.438 459 A N 1.368 124.144 122.820 -0.073 0.000 1.933 459 A HA -0.132 4.189 4.320 0.002 0.000 0.218 459 A C 2.296 179.785 177.584 -0.157 0.000 1.175 459 A CA 1.839 53.814 52.037 -0.102 0.000 0.628 459 A CB -0.607 18.341 19.000 -0.087 0.000 0.814 459 A HN 0.354 nan 8.150 nan 0.000 0.444 460 A N -0.394 122.338 122.820 -0.147 0.000 1.877 460 A HA -0.026 4.295 4.320 0.002 0.000 0.216 460 A C 2.221 179.665 177.584 -0.233 0.000 1.186 460 A CA 1.839 53.741 52.037 -0.225 0.000 0.620 460 A CB -1.024 17.901 19.000 -0.125 0.000 0.822 460 A HN 0.425 nan 8.150 nan 0.000 0.443 461 V N -0.272 119.576 119.914 -0.110 0.000 2.287 461 V HA -0.255 3.865 4.120 0.002 0.000 0.248 461 V C 2.797 178.836 176.094 -0.091 0.000 1.053 461 V CA 2.387 64.649 62.300 -0.063 0.000 1.027 461 V CB -1.053 30.780 31.823 0.018 0.000 0.646 461 V HN 0.675 nan 8.190 nan 0.000 0.447 462 S N -0.170 115.468 115.700 -0.105 0.000 2.359 462 S HA -0.275 4.196 4.470 0.002 0.000 0.222 462 S C 1.836 176.351 174.600 -0.142 0.000 1.038 462 S CA 2.111 60.254 58.200 -0.096 0.000 1.051 462 S CB -0.559 62.584 63.200 -0.094 0.000 0.944 462 S HN 0.681 nan 8.310 nan 0.000 0.433 463 D N 1.441 121.675 120.400 -0.276 0.000 2.104 463 D HA -0.096 4.545 4.640 0.002 0.000 0.194 463 D C 2.292 178.361 176.300 -0.385 0.000 0.994 463 D CA 1.430 55.180 54.000 -0.417 0.000 0.830 463 D CB -0.791 39.488 40.800 -0.868 0.000 0.959 463 D HN 0.518 nan 8.370 nan 0.000 0.452 464 A N 0.983 123.527 122.820 -0.459 0.000 1.908 464 A HA -0.169 4.152 4.320 0.002 0.000 0.218 464 A C 2.478 180.065 177.584 0.005 0.000 1.181 464 A CA 1.129 53.083 52.037 -0.139 0.000 0.627 464 A CB -0.823 18.119 19.000 -0.097 0.000 0.818 464 A HN 0.194 nan 8.150 nan 0.000 0.445 465 L N -1.208 120.005 121.223 -0.017 0.000 2.005 465 L HA -0.158 4.183 4.340 0.002 0.000 0.207 465 L C 2.838 179.738 176.870 0.050 0.000 1.072 465 L CA 1.822 56.688 54.840 0.043 0.000 0.744 465 L CB -1.227 40.908 42.059 0.126 0.000 0.895 465 L HN 0.334 nan 8.230 nan 0.000 0.433 466 T N -0.842 113.744 114.554 0.053 0.000 2.649 466 T HA -0.334 4.017 4.350 0.002 0.000 0.268 466 T C 1.689 176.438 174.700 0.081 0.000 1.036 466 T CA 2.243 64.383 62.100 0.066 0.000 1.157 466 T CB -0.529 68.368 68.868 0.047 0.000 0.861 466 T HN 0.388 nan 8.240 nan 0.000 0.445 467 Y N 1.236 121.529 120.300 -0.011 0.000 2.181 467 Y HA -0.062 4.490 4.550 0.002 0.000 0.288 467 Y C 2.026 177.882 175.900 -0.074 0.000 1.146 467 Y CA 1.186 59.295 58.100 0.014 0.000 1.164 467 Y CB -0.370 38.160 38.460 0.117 0.000 0.982 467 Y HN 0.150 nan 8.280 nan 0.000 0.515 468 L N -1.605 119.542 121.223 -0.127 0.000 2.072 468 L HA -0.123 4.218 4.340 0.002 0.000 0.205 468 L C 1.389 177.874 176.870 -0.641 0.000 1.079 468 L CA 1.100 55.623 54.840 -0.529 0.000 0.752 468 L CB -0.340 41.216 42.059 -0.839 0.000 0.906 468 L HN 0.212 nan 8.230 nan 0.000 0.436 469 F N -1.899 118.048 119.950 -0.006 0.000 2.444 469 F HA 0.221 4.749 4.527 0.002 0.000 0.263 469 F C 1.802 177.588 175.800 -0.023 0.000 0.912 469 F CA -0.606 57.384 58.000 -0.017 0.000 1.122 469 F CB -1.052 37.948 39.000 0.000 0.000 1.246 469 F HN -0.288 nan 8.300 nan 0.000 0.752 470 S N 0.000 115.823 115.700 0.206 0.000 2.498 470 S HA 0.000 4.471 4.470 0.002 0.000 0.327 470 S CA 0.000 58.262 58.200 0.103 0.000 1.107 470 S CB 0.000 63.248 63.200 0.081 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517