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 3dhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 R N -0.409 120.100 120.500 0.014 0.000 2.734 2 R HA 0.590 4.943 4.340 0.022 0.000 0.271 2 R C -0.999 175.315 176.300 0.023 0.000 1.021 2 R CA -0.305 55.787 56.100 -0.013 0.000 0.893 2 R CB 0.255 30.523 30.300 -0.054 0.000 1.244 2 R HN 0.028 nan 8.270 nan 0.000 0.464 3 T N 1.552 116.111 114.554 0.007 0.000 2.386 3 T HA -0.027 4.336 4.350 0.022 0.000 0.219 3 T C 0.179 174.985 174.700 0.177 0.000 1.082 3 T CA 0.378 62.539 62.100 0.102 0.000 1.319 3 T CB -0.527 68.430 68.868 0.148 0.000 1.052 3 T HN 0.258 nan 8.240 nan 0.000 0.474 4 V N 5.928 125.931 119.914 0.149 0.000 2.389 4 V HA 0.230 4.364 4.120 0.022 0.000 0.264 4 V C 0.517 176.700 176.094 0.148 0.000 1.049 4 V CA -0.600 61.803 62.300 0.171 0.000 0.932 4 V CB 0.849 32.784 31.823 0.186 0.000 1.011 4 V HN 0.625 nan 8.190 nan 0.000 0.475 5 V N 6.630 126.628 119.914 0.140 0.000 2.483 5 V HA 0.530 4.663 4.120 0.022 0.000 0.295 5 V C -0.221 175.913 176.094 0.066 0.000 1.035 5 V CA -0.607 61.726 62.300 0.055 0.000 0.896 5 V CB 1.891 33.699 31.823 -0.024 0.000 0.986 5 V HN 0.735 nan 8.190 nan 0.000 0.447 6 L N 6.024 127.231 121.223 -0.028 0.000 2.376 6 L HA 0.691 5.044 4.340 0.022 0.000 0.275 6 L C -1.062 175.753 176.870 -0.092 0.000 0.987 6 L CA -0.207 54.604 54.840 -0.049 0.000 0.828 6 L CB 1.282 43.210 42.059 -0.217 0.000 1.249 6 L HN 0.568 nan 8.230 nan 0.000 0.409 7 I N 3.279 123.810 120.570 -0.064 0.000 2.569 7 I HA 0.466 4.649 4.170 0.022 0.000 0.296 7 I C 0.047 176.130 176.117 -0.056 0.000 1.028 7 I CA -0.618 60.634 61.300 -0.079 0.000 1.082 7 I CB 2.322 40.253 38.000 -0.114 0.000 1.264 7 I HN 0.567 nan 8.210 nan 0.000 0.429 8 T N 0.362 114.891 114.554 -0.042 0.000 2.929 8 T HA 0.605 4.969 4.350 0.022 0.000 0.284 8 T C 0.612 175.303 174.700 -0.015 0.000 1.014 8 T CA -0.202 61.888 62.100 -0.017 0.000 1.051 8 T CB 1.615 70.487 68.868 0.006 0.000 1.028 8 T HN 1.170 nan 8.240 nan 0.000 0.485 9 G N 0.561 109.358 108.800 -0.005 0.000 2.351 9 G HA2 -0.207 3.766 3.960 0.022 0.000 0.297 9 G HA3 -0.207 3.766 3.960 0.022 0.000 0.297 9 G C 0.455 175.342 174.900 -0.022 0.000 1.054 9 G CA -0.174 44.926 45.100 0.000 0.000 1.123 9 G HN 1.013 nan 8.290 nan 0.000 0.512 10 C N 0.822 120.095 119.300 -0.046 0.000 2.693 10 C HA 0.334 4.807 4.460 0.022 0.000 0.286 10 C C 2.577 177.517 174.990 -0.083 0.000 1.277 10 C CA 0.603 59.572 59.018 -0.081 0.000 1.705 10 C CB -0.965 26.703 27.740 -0.119 0.000 1.879 10 C HN 1.036 nan 8.230 nan 0.000 0.607 11 S N 0.810 116.482 115.700 -0.048 0.000 2.555 11 S HA 0.075 4.558 4.470 0.022 0.000 0.230 11 S C 0.574 175.153 174.600 -0.034 0.000 0.978 11 S CA 0.803 58.976 58.200 -0.045 0.000 0.934 11 S CB -0.206 62.982 63.200 -0.019 0.000 0.766 11 S HN 0.783 nan 8.310 nan 0.000 0.533 12 S N -2.197 113.495 115.700 -0.014 0.000 2.690 12 S HA 0.572 5.056 4.470 0.022 0.000 0.264 12 S C 0.345 174.987 174.600 0.070 0.000 1.040 12 S CA -0.471 57.743 58.200 0.025 0.000 0.869 12 S CB 0.168 63.394 63.200 0.043 0.000 1.132 12 S HN 1.799 nan 8.310 nan 0.000 0.474 13 G N 0.944 109.827 108.800 0.139 0.000 2.575 13 G HA2 -0.170 3.803 3.960 0.022 0.000 0.267 13 G HA3 -0.170 3.803 3.960 0.022 0.000 0.267 13 G C 0.648 175.633 174.900 0.141 0.000 1.264 13 G CA 0.127 45.313 45.100 0.144 0.000 0.935 13 G HN 1.352 nan 8.290 nan 0.000 0.568 14 I N 1.874 122.476 120.570 0.052 0.000 2.143 14 I HA -0.226 3.957 4.170 0.022 0.000 0.245 14 I C 3.168 179.223 176.117 -0.103 0.000 1.068 14 I CA 2.797 64.075 61.300 -0.037 0.000 1.326 14 I CB -2.035 35.943 38.000 -0.036 0.000 1.028 14 I HN 0.852 nan 8.210 nan 0.000 0.412 15 G N 0.773 109.525 108.800 -0.080 0.000 2.491 15 G HA2 -0.289 3.684 3.960 0.022 0.000 0.218 15 G HA3 -0.289 3.684 3.960 0.022 0.000 0.218 15 G C 1.880 176.707 174.900 -0.122 0.000 1.180 15 G CA 1.081 46.110 45.100 -0.119 0.000 0.774 15 G HN 0.447 nan 8.290 nan 0.000 0.562 16 L N -0.661 120.514 121.223 -0.080 0.000 2.017 16 L HA -0.078 4.275 4.340 0.022 0.000 0.208 16 L C 2.771 179.530 176.870 -0.184 0.000 1.073 16 L CA 2.133 56.885 54.840 -0.147 0.000 0.745 16 L CB -0.353 41.615 42.059 -0.151 0.000 0.894 16 L HN 0.315 nan 8.230 nan 0.000 0.432 17 H N -0.729 118.266 119.070 -0.126 0.000 2.353 17 H HA -0.166 4.403 4.556 0.021 0.000 0.300 17 H C 2.107 177.337 175.328 -0.163 0.000 1.090 17 H CA 1.886 57.863 56.048 -0.119 0.000 1.327 17 H CB -0.062 29.647 29.762 -0.088 0.000 1.383 17 H HN 0.254 nan 8.280 nan 0.000 0.508 18 L N 0.248 121.403 121.223 -0.114 0.000 2.046 18 L HA -0.150 4.204 4.340 0.022 0.000 0.208 18 L C 2.330 179.066 176.870 -0.224 0.000 1.077 18 L CA 1.600 56.295 54.840 -0.242 0.000 0.747 18 L CB -0.915 40.873 42.059 -0.452 0.000 0.896 18 L HN 0.374 nan 8.230 nan 0.000 0.432 19 A N -0.134 122.560 122.820 -0.210 0.000 1.865 19 A HA -0.214 4.119 4.320 0.022 0.000 0.217 19 A C 2.248 179.722 177.584 -0.182 0.000 1.191 19 A CA 2.592 54.507 52.037 -0.203 0.000 0.623 19 A CB -1.065 17.809 19.000 -0.209 0.000 0.826 19 A HN 0.458 nan 8.150 nan 0.000 0.444 20 V N -1.663 118.147 119.914 -0.173 0.000 2.548 20 V HA -0.151 3.983 4.120 0.022 0.000 0.249 20 V C 2.383 178.420 176.094 -0.095 0.000 1.055 20 V CA 2.375 64.593 62.300 -0.137 0.000 1.065 20 V CB -1.033 30.703 31.823 -0.146 0.000 0.681 20 V HN 0.505 nan 8.190 nan 0.000 0.462 21 R N 0.285 120.727 120.500 -0.098 0.000 2.096 21 R HA -0.056 4.297 4.340 0.022 0.000 0.235 21 R C 1.917 178.165 176.300 -0.086 0.000 1.127 21 R CA 1.934 57.992 56.100 -0.071 0.000 0.968 21 R CB -0.959 29.297 30.300 -0.072 0.000 0.861 21 R HN 0.479 nan 8.270 nan 0.000 0.440 22 L N 0.191 121.317 121.223 -0.161 0.000 1.993 22 L HA 0.174 4.527 4.340 0.022 0.000 0.206 22 L C 2.369 179.219 176.870 -0.033 0.000 1.074 22 L CA 2.184 56.883 54.840 -0.236 0.000 0.746 22 L CB -1.538 40.278 42.059 -0.404 0.000 0.896 22 L HN 0.329 nan 8.230 nan 0.000 0.435 23 A N -0.857 121.933 122.820 -0.050 0.000 1.948 23 A HA -0.236 4.097 4.320 0.022 0.000 0.220 23 A C 2.303 179.907 177.584 0.034 0.000 1.177 23 A CA 2.207 54.245 52.037 0.001 0.000 0.636 23 A CB -0.896 18.073 19.000 -0.052 0.000 0.815 23 A HN 0.546 nan 8.150 nan 0.000 0.449 24 S N -0.521 115.189 115.700 0.016 0.000 2.671 24 S HA 0.111 4.594 4.470 0.022 0.000 0.220 24 S C 0.170 174.799 174.600 0.048 0.000 0.951 24 S CA 0.278 58.494 58.200 0.027 0.000 0.932 24 S CB -0.725 62.479 63.200 0.008 0.000 0.777 24 S HN 0.484 nan 8.310 nan 0.000 0.508 25 D N 2.573 123.027 120.400 0.091 0.000 2.458 25 D HA 0.196 4.849 4.640 0.022 0.000 0.243 25 D C -1.313 175.034 176.300 0.079 0.000 1.146 25 D CA -1.514 52.557 54.000 0.119 0.000 0.877 25 D CB 1.036 41.997 40.800 0.268 0.000 1.176 25 D HN 0.037 nan 8.370 nan 0.000 0.461 26 P HA -0.219 nan 4.420 nan 0.000 0.217 26 P C 1.219 178.527 177.300 0.013 0.000 1.151 26 P CA 1.368 64.485 63.100 0.028 0.000 0.849 26 P CB -0.043 31.672 31.700 0.023 0.000 0.787 27 S N -1.245 114.459 115.700 0.006 0.000 2.442 27 S HA -0.209 4.275 4.470 0.022 0.000 0.236 27 S C 1.293 175.858 174.600 -0.058 0.000 1.007 27 S CA 0.926 59.102 58.200 -0.039 0.000 0.965 27 S CB -1.136 62.015 63.200 -0.081 0.000 0.773 27 S HN 0.191 nan 8.310 nan 0.000 0.504 28 Q N 0.203 119.988 119.800 -0.025 0.000 2.480 28 Q HA -0.173 4.180 4.340 0.022 0.000 0.265 28 Q C 0.865 176.815 176.000 -0.082 0.000 1.072 28 Q CA 0.771 56.561 55.803 -0.020 0.000 1.018 28 Q CB -2.237 26.492 28.738 -0.015 0.000 1.433 28 Q HN 0.923 nan 8.270 nan 0.000 0.513 29 S N -1.316 114.252 115.700 -0.219 0.000 2.605 29 S HA 0.260 4.743 4.470 0.022 0.000 0.217 29 S C -0.006 174.323 174.600 -0.452 0.000 0.958 29 S CA -0.354 57.629 58.200 -0.362 0.000 0.919 29 S CB 0.292 63.194 63.200 -0.495 0.000 0.780 29 S HN 0.260 nan 8.310 nan 0.000 0.507 30 F N 1.747 121.687 119.950 -0.016 0.000 2.495 30 F HA 0.668 5.209 4.527 0.023 0.000 0.327 30 F C -0.054 175.721 175.800 -0.041 0.000 1.103 30 F CA -1.288 56.699 58.000 -0.023 0.000 0.949 30 F CB 1.918 40.901 39.000 -0.028 0.000 1.142 30 F HN -0.076 nan 8.300 nan 0.000 0.457 31 K N 2.647 123.143 120.400 0.160 0.000 2.339 31 K HA 0.691 5.024 4.320 0.022 0.000 0.264 31 K C -1.838 174.735 176.600 -0.045 0.000 0.986 31 K CA -0.350 55.944 56.287 0.011 0.000 0.866 31 K CB 1.222 33.718 32.500 -0.007 0.000 1.103 31 K HN 0.446 nan 8.250 nan 0.000 0.441 32 V N 5.625 125.455 119.914 -0.141 0.000 2.435 32 V HA 0.366 4.499 4.120 0.022 0.000 0.290 32 V C -1.013 174.909 176.094 -0.287 0.000 1.030 32 V CA -0.687 61.519 62.300 -0.157 0.000 0.881 32 V CB 0.893 32.636 31.823 -0.133 0.000 0.983 32 V HN 0.649 nan 8.190 nan 0.000 0.445 33 Y N 3.110 123.379 120.300 -0.053 0.000 2.587 33 Y HA 0.644 5.207 4.550 0.022 0.000 0.328 33 Y C 0.592 176.442 175.900 -0.084 0.000 0.980 33 Y CA -0.448 57.623 58.100 -0.049 0.000 1.272 33 Y CB 1.402 39.843 38.460 -0.032 0.000 1.094 33 Y HN 0.713 nan 8.280 nan 0.000 0.503 34 A N 2.740 125.555 122.820 -0.008 0.000 2.320 34 A HA 0.607 4.940 4.320 0.022 0.000 0.287 34 A C 0.170 177.740 177.584 -0.024 0.000 1.181 34 A CA -0.284 51.712 52.037 -0.070 0.000 0.831 34 A CB 0.300 19.191 19.000 -0.183 0.000 1.102 34 A HN 0.572 nan 8.150 nan 0.000 0.513 35 T N 2.460 117.002 114.554 -0.019 0.000 2.902 35 T HA 0.648 5.011 4.350 0.022 0.000 0.283 35 T C -0.606 174.087 174.700 -0.012 0.000 1.009 35 T CA 0.005 62.106 62.100 0.003 0.000 1.051 35 T CB 0.456 69.332 68.868 0.012 0.000 0.999 35 T HN 0.484 nan 8.240 nan 0.000 0.474 36 L N 1.595 122.820 121.223 0.003 0.000 2.466 36 L HA 0.596 4.949 4.340 0.022 0.000 0.258 36 L C 1.304 178.185 176.870 0.018 0.000 0.973 36 L CA -0.969 53.872 54.840 0.002 0.000 0.826 36 L CB 1.537 43.590 42.059 -0.010 0.000 1.372 36 L HN 0.407 nan 8.230 nan 0.000 0.409 37 R N 0.248 120.760 120.500 0.020 0.000 2.061 37 R HA 0.023 4.376 4.340 0.022 0.000 0.230 37 R C -0.571 175.745 176.300 0.027 0.000 1.140 37 R CA 1.244 57.360 56.100 0.027 0.000 0.940 37 R CB 0.257 30.575 30.300 0.029 0.000 0.839 37 R HN 0.715 nan 8.270 nan 0.000 0.429 38 D N 0.708 121.123 120.400 0.024 0.000 2.344 38 D HA 0.146 4.799 4.640 0.022 0.000 0.239 38 D C 0.817 177.132 176.300 0.027 0.000 1.064 38 D CA -0.261 53.754 54.000 0.025 0.000 0.829 38 D CB 2.028 42.842 40.800 0.022 0.000 1.129 38 D HN 0.098 nan 8.370 nan 0.000 0.506 39 L N 2.158 123.403 121.223 0.035 0.000 2.201 39 L HA -0.139 4.214 4.340 0.022 0.000 0.212 39 L C 2.377 179.278 176.870 0.051 0.000 1.105 39 L CA 0.849 55.718 54.840 0.048 0.000 0.775 39 L CB -0.153 41.943 42.059 0.061 0.000 0.913 39 L HN 0.370 nan 8.230 nan 0.000 0.440 40 K N 0.129 120.552 120.400 0.039 0.000 2.589 40 K HA -0.129 4.204 4.320 0.022 0.000 0.195 40 K C 1.113 177.731 176.600 0.029 0.000 1.040 40 K CA 1.543 57.851 56.287 0.035 0.000 0.950 40 K CB -0.500 32.015 32.500 0.025 0.000 0.781 40 K HN 0.361 nan 8.250 nan 0.000 0.486 41 T N -1.951 112.618 114.554 0.025 0.000 3.132 41 T HA 0.047 4.410 4.350 0.022 0.000 0.274 41 T C 1.429 176.132 174.700 0.006 0.000 1.011 41 T CA -0.390 61.715 62.100 0.009 0.000 0.899 41 T CB 0.301 69.166 68.868 -0.004 0.000 1.089 41 T HN 0.468 nan 8.240 nan 0.000 0.543 42 Q N 0.705 120.526 119.800 0.035 0.000 2.472 42 Q HA 0.186 4.539 4.340 0.022 0.000 0.208 42 Q C 2.123 178.164 176.000 0.068 0.000 0.958 42 Q CA 0.814 56.629 55.803 0.019 0.000 0.932 42 Q CB -0.730 28.066 28.738 0.098 0.000 1.007 42 Q HN 0.472 nan 8.270 nan 0.000 0.508 43 G N 2.970 111.831 108.800 0.101 0.000 2.586 43 G HA2 -0.349 3.624 3.960 0.022 0.000 0.218 43 G HA3 -0.349 3.624 3.960 0.022 0.000 0.218 43 G C 1.522 176.466 174.900 0.074 0.000 1.216 43 G CA 1.235 46.407 45.100 0.120 0.000 0.786 43 G HN 0.423 nan 8.290 nan 0.000 0.583 44 R N 0.048 120.551 120.500 0.004 0.000 2.133 44 R HA -0.111 4.242 4.340 0.022 0.000 0.247 44 R C 2.537 178.789 176.300 -0.080 0.000 1.151 44 R CA 1.437 57.516 56.100 -0.035 0.000 0.971 44 R CB -0.873 29.393 30.300 -0.055 0.000 0.866 44 R HN 0.428 nan 8.270 nan 0.000 0.447 45 L N 0.039 121.177 121.223 -0.142 0.000 2.027 45 L HA -0.080 4.273 4.340 0.022 0.000 0.206 45 L C 2.034 178.746 176.870 -0.263 0.000 1.074 45 L CA 1.632 56.307 54.840 -0.275 0.000 0.745 45 L CB -0.415 41.388 42.059 -0.426 0.000 0.898 45 L HN 0.149 nan 8.230 nan 0.000 0.433 46 W N 0.412 121.683 121.300 -0.050 0.000 2.381 46 W HA -0.178 4.497 4.660 0.024 0.000 0.301 46 W C 2.648 179.140 176.519 -0.045 0.000 1.205 46 W CA 1.177 58.496 57.345 -0.043 0.000 1.285 46 W CB -0.121 29.319 29.460 -0.033 0.000 1.133 46 W HN 0.360 nan 8.180 nan 0.000 0.521 47 E N 0.717 121.025 120.200 0.180 0.000 2.077 47 E HA -0.229 4.134 4.350 0.022 0.000 0.193 47 E C 2.172 178.795 176.600 0.038 0.000 0.989 47 E CA 1.650 58.104 56.400 0.090 0.000 0.800 47 E CB -0.349 29.379 29.700 0.047 0.000 0.746 47 E HN 0.149 nan 8.360 nan 0.000 0.452 48 A N 1.051 123.862 122.820 -0.015 0.000 1.968 48 A HA 0.092 4.425 4.320 0.022 0.000 0.217 48 A C 2.378 179.939 177.584 -0.038 0.000 1.169 48 A CA 1.353 53.352 52.037 -0.063 0.000 0.638 48 A CB -0.565 18.341 19.000 -0.156 0.000 0.812 48 A HN 0.437 nan 8.150 nan 0.000 0.446 49 A N -0.848 121.969 122.820 -0.005 0.000 2.015 49 A HA -0.068 4.266 4.320 0.022 0.000 0.219 49 A C 2.235 179.868 177.584 0.081 0.000 1.163 49 A CA 1.138 53.196 52.037 0.035 0.000 0.646 49 A CB -0.346 18.709 19.000 0.092 0.000 0.806 49 A HN 0.352 nan 8.150 nan 0.000 0.448 50 R N -0.643 119.914 120.500 0.095 0.000 2.100 50 R HA 0.070 4.424 4.340 0.022 0.000 0.220 50 R C 2.410 178.731 176.300 0.035 0.000 1.091 50 R CA 1.147 57.289 56.100 0.069 0.000 0.986 50 R CB -0.666 29.673 30.300 0.065 0.000 0.888 50 R HN 0.486 nan 8.270 nan 0.000 0.444 51 A N 0.583 123.417 122.820 0.023 0.000 1.940 51 A HA -0.144 4.190 4.320 0.022 0.000 0.219 51 A C 1.745 179.334 177.584 0.008 0.000 1.176 51 A CA 1.220 53.262 52.037 0.009 0.000 0.631 51 A CB -0.222 18.777 19.000 -0.002 0.000 0.814 51 A HN 0.174 nan 8.150 nan 0.000 0.446 52 L N -1.158 120.068 121.223 0.006 0.000 2.653 52 L HA 0.461 4.814 4.340 0.022 0.000 0.231 52 L C 1.141 178.019 176.870 0.014 0.000 1.153 52 L CA 0.617 55.461 54.840 0.006 0.000 0.933 52 L CB -0.640 41.416 42.059 -0.006 0.000 1.175 52 L HN 0.588 nan 8.230 nan 0.000 0.473 53 A N -1.004 121.829 122.820 0.022 0.000 2.091 53 A HA -0.253 4.080 4.320 0.022 0.000 0.270 53 A C 0.628 178.230 177.584 0.030 0.000 1.368 53 A CA 0.495 52.548 52.037 0.026 0.000 0.745 53 A CB -2.525 16.485 19.000 0.018 0.000 1.173 53 A HN 0.329 nan 8.150 nan 0.000 0.322 54 C N 3.336 122.663 119.300 0.044 0.000 2.514 54 C HA 0.525 4.998 4.460 0.022 0.000 0.392 54 C C -1.031 173.989 174.990 0.050 0.000 1.294 54 C CA -0.709 58.336 59.018 0.045 0.000 1.957 54 C CB 0.138 27.909 27.740 0.053 0.000 2.541 54 C HN 0.759 nan 8.230 nan 0.000 0.569 55 P HA 0.167 nan 4.420 nan 0.000 0.268 55 P C -2.556 174.767 177.300 0.039 0.000 1.208 55 P CA -0.771 62.346 63.100 0.030 0.000 0.777 55 P CB -0.309 31.404 31.700 0.021 0.000 0.875 56 P HA 0.158 nan 4.420 nan 0.000 0.267 56 P C 0.814 178.129 177.300 0.025 0.000 1.205 56 P CA 0.841 63.957 63.100 0.028 0.000 0.765 56 P CB 0.154 31.857 31.700 0.005 0.000 0.828 57 G N 2.382 111.204 108.800 0.037 0.000 2.141 57 G HA2 -0.249 3.724 3.960 0.022 0.000 0.231 57 G HA3 -0.249 3.724 3.960 0.022 0.000 0.231 57 G C 0.724 175.618 174.900 -0.009 0.000 0.984 57 G CA 0.379 45.488 45.100 0.015 0.000 0.660 57 G HN 0.615 nan 8.290 nan 0.000 0.525 58 S N -1.677 114.025 115.700 0.005 0.000 2.523 58 S HA 0.669 5.152 4.470 0.022 0.000 0.217 58 S C 0.208 174.773 174.600 -0.060 0.000 0.996 58 S CA 0.447 58.635 58.200 -0.019 0.000 0.921 58 S CB 0.834 64.042 63.200 0.013 0.000 0.829 58 S HN 1.085 nan 8.310 nan 0.000 0.495 59 L N 2.109 123.313 121.223 -0.032 0.000 2.476 59 L HA 0.666 5.019 4.340 0.022 0.000 0.269 59 L C -1.731 175.138 176.870 -0.003 0.000 0.965 59 L CA -0.098 54.691 54.840 -0.085 0.000 0.845 59 L CB 1.990 43.983 42.059 -0.111 0.000 1.259 59 L HN -0.029 nan 8.230 nan 0.000 0.403 60 E N 2.052 122.182 120.200 -0.116 0.000 2.266 60 E HA 0.629 4.992 4.350 0.022 0.000 0.268 60 E C -0.906 175.714 176.600 0.033 0.000 0.879 60 E CA -0.515 55.902 56.400 0.029 0.000 0.762 60 E CB 2.189 31.864 29.700 -0.043 0.000 1.199 60 E HN 0.591 nan 8.360 nan 0.000 0.422 61 T N -0.202 114.431 114.554 0.131 0.000 2.824 61 T HA 0.788 5.151 4.350 0.022 0.000 0.280 61 T C 0.118 174.898 174.700 0.133 0.000 0.995 61 T CA -0.747 61.397 62.100 0.074 0.000 1.009 61 T CB 0.647 69.549 68.868 0.057 0.000 0.955 61 T HN 0.228 nan 8.240 nan 0.000 0.452 62 L N 1.928 123.214 121.223 0.105 0.000 2.381 62 L HA 0.517 4.870 4.340 0.022 0.000 0.268 62 L C 0.035 176.944 176.870 0.066 0.000 0.997 62 L CA -1.085 53.816 54.840 0.101 0.000 0.818 62 L CB 2.402 44.525 42.059 0.107 0.000 1.310 62 L HN 0.595 nan 8.230 nan 0.000 0.416 63 Q N 3.253 123.090 119.800 0.061 0.000 2.279 63 Q HA 0.462 4.815 4.340 0.022 0.000 0.256 63 Q C -1.596 174.430 176.000 0.044 0.000 0.937 63 Q CA -0.525 55.306 55.803 0.047 0.000 0.933 63 Q CB 1.646 30.412 28.738 0.045 0.000 1.189 63 Q HN 0.462 nan 8.270 nan 0.000 0.417 64 L N 4.474 125.721 121.223 0.039 0.000 2.516 64 L HA 0.421 4.774 4.340 0.022 0.000 0.267 64 L C -1.717 175.176 176.870 0.038 0.000 0.957 64 L CA -0.474 54.391 54.840 0.042 0.000 0.860 64 L CB 2.038 44.127 42.059 0.051 0.000 1.265 64 L HN 0.387 nan 8.230 nan 0.000 0.403 65 D N 3.426 123.848 120.400 0.036 0.000 2.443 65 D HA 0.240 4.893 4.640 0.022 0.000 0.221 65 D C 1.224 177.545 176.300 0.036 0.000 1.097 65 D CA -0.040 53.980 54.000 0.034 0.000 0.865 65 D CB 1.500 42.317 40.800 0.029 0.000 1.034 65 D HN 0.498 nan 8.370 nan 0.000 0.511 66 V N 2.512 122.450 119.914 0.040 0.000 3.241 66 V HA -0.019 4.114 4.120 0.022 0.000 0.269 66 V C 1.648 177.763 176.094 0.035 0.000 1.151 66 V CA 0.932 63.257 62.300 0.043 0.000 1.158 66 V CB -0.609 31.242 31.823 0.046 0.000 0.764 66 V HN 0.376 nan 8.190 nan 0.000 0.508 67 R N 0.556 121.075 120.500 0.032 0.000 2.310 67 R HA 0.183 4.537 4.340 0.022 0.000 0.202 67 R C 0.065 176.378 176.300 0.022 0.000 0.933 67 R CA 0.474 56.590 56.100 0.027 0.000 1.054 67 R CB 0.100 30.416 30.300 0.028 0.000 0.985 67 R HN 0.604 nan 8.270 nan 0.000 0.489 68 D N -0.774 119.639 120.400 0.022 0.000 2.757 68 D HA 0.067 4.720 4.640 0.022 0.000 0.249 68 D C 0.527 176.835 176.300 0.012 0.000 1.168 68 D CA -0.377 53.632 54.000 0.015 0.000 0.870 68 D CB 1.744 42.553 40.800 0.016 0.000 1.411 68 D HN -0.081 nan 8.370 nan 0.000 0.525 69 S N 3.034 118.736 115.700 0.004 0.000 2.461 69 S HA -0.059 4.424 4.470 0.022 0.000 0.228 69 S C 1.492 176.083 174.600 -0.015 0.000 1.005 69 S CA 0.440 58.636 58.200 -0.007 0.000 0.942 69 S CB 0.096 63.288 63.200 -0.013 0.000 0.776 69 S HN 0.458 nan 8.310 nan 0.000 0.514 70 K N 1.341 121.736 120.400 -0.009 0.000 2.155 70 K HA 0.100 4.433 4.320 0.022 0.000 0.203 70 K C 2.404 179.000 176.600 -0.006 0.000 1.052 70 K CA 1.027 57.308 56.287 -0.011 0.000 0.948 70 K CB -0.190 32.306 32.500 -0.006 0.000 0.728 70 K HN 0.399 nan 8.250 nan 0.000 0.448 71 S N 0.198 115.900 115.700 0.004 0.000 2.436 71 S HA -0.037 4.446 4.470 0.022 0.000 0.228 71 S C 1.870 176.482 174.600 0.020 0.000 1.014 71 S CA 0.437 58.645 58.200 0.014 0.000 0.950 71 S CB 0.057 63.270 63.200 0.022 0.000 0.784 71 S HN 0.029 nan 8.310 nan 0.000 0.504 72 V N 1.930 121.854 119.914 0.015 0.000 2.453 72 V HA -0.006 4.127 4.120 0.022 0.000 0.247 72 V C 2.896 178.974 176.094 -0.026 0.000 1.048 72 V CA 1.628 63.944 62.300 0.027 0.000 1.049 72 V CB -1.123 30.712 31.823 0.021 0.000 0.672 72 V HN 0.604 nan 8.190 nan 0.000 0.457 73 A N -0.018 122.767 122.820 -0.058 0.000 1.897 73 A HA -0.007 4.326 4.320 0.022 0.000 0.215 73 A C 2.414 179.961 177.584 -0.061 0.000 1.181 73 A CA 1.715 53.694 52.037 -0.096 0.000 0.620 73 A CB -0.746 18.206 19.000 -0.080 0.000 0.821 73 A HN 0.528 nan 8.150 nan 0.000 0.443 74 A N -0.050 122.754 122.820 -0.027 0.000 1.933 74 A HA 0.143 4.476 4.320 0.022 0.000 0.218 74 A C 2.452 180.035 177.584 -0.001 0.000 1.175 74 A CA 2.107 54.137 52.037 -0.012 0.000 0.628 74 A CB -0.899 18.102 19.000 0.001 0.000 0.814 74 A HN 0.964 nan 8.150 nan 0.000 0.444 75 A N -0.164 122.666 122.820 0.015 0.000 1.855 75 A HA -0.145 4.188 4.320 0.022 0.000 0.215 75 A C 2.221 179.827 177.584 0.037 0.000 1.191 75 A CA 1.664 53.723 52.037 0.036 0.000 0.613 75 A CB -0.607 18.439 19.000 0.076 0.000 0.829 75 A HN 0.546 nan 8.150 nan 0.000 0.442 76 R N 0.053 120.594 120.500 0.070 0.000 2.154 76 R HA -0.234 4.119 4.340 0.022 0.000 0.248 76 R C 1.698 177.996 176.300 -0.004 0.000 1.155 76 R CA 2.106 58.249 56.100 0.071 0.000 0.979 76 R CB -0.280 29.825 30.300 -0.326 0.000 0.869 76 R HN 0.691 nan 8.270 nan 0.000 0.452 77 E N -0.702 119.479 120.200 -0.032 0.000 2.299 77 E HA -0.076 4.287 4.350 0.022 0.000 0.193 77 E C 1.789 178.376 176.600 -0.021 0.000 0.998 77 E CA 0.407 56.791 56.400 -0.027 0.000 0.851 77 E CB 0.188 29.873 29.700 -0.026 0.000 0.795 77 E HN 0.196 nan 8.360 nan 0.000 0.492 78 R N 0.254 120.736 120.500 -0.029 0.000 2.339 78 R HA 0.019 4.372 4.340 0.022 0.000 0.199 78 R C -0.019 176.232 176.300 -0.082 0.000 1.018 78 R CA 0.137 56.225 56.100 -0.021 0.000 1.036 78 R CB 0.378 30.680 30.300 0.004 0.000 0.899 78 R HN -0.074 nan 8.270 nan 0.000 0.473 79 V N 1.881 121.693 119.914 -0.171 0.000 2.229 79 V HA -0.034 4.099 4.120 0.022 0.000 0.245 79 V C 1.157 177.224 176.094 -0.044 0.000 1.243 79 V CA 0.396 62.510 62.300 -0.309 0.000 1.176 79 V CB 0.187 31.840 31.823 -0.283 0.000 1.323 79 V HN 0.385 nan 8.190 nan 0.000 0.499 80 T N 3.001 117.599 114.554 0.074 0.000 2.624 80 T HA -0.296 4.068 4.350 0.022 0.000 0.266 80 T C 1.761 176.521 174.700 0.100 0.000 1.050 80 T CA 2.245 64.411 62.100 0.109 0.000 1.163 80 T CB -0.127 68.836 68.868 0.158 0.000 0.861 80 T HN 0.660 nan 8.240 nan 0.000 0.443 81 E N 0.321 120.605 120.200 0.140 0.000 2.333 81 E HA 0.061 4.424 4.350 0.022 0.000 0.200 81 E C 1.628 178.274 176.600 0.078 0.000 1.010 81 E CA 0.809 57.276 56.400 0.112 0.000 0.841 81 E CB -0.766 29.020 29.700 0.144 0.000 0.757 81 E HN 0.641 nan 8.360 nan 0.000 0.508 82 G N 0.528 109.365 108.800 0.062 0.000 2.179 82 G HA2 -0.373 3.601 3.960 0.022 0.000 0.257 82 G HA3 -0.373 3.601 3.960 0.022 0.000 0.257 82 G C 0.208 175.146 174.900 0.063 0.000 1.010 82 G CA 0.596 45.726 45.100 0.050 0.000 0.736 82 G HN 0.299 nan 8.290 nan 0.000 0.513 83 R N -1.253 119.293 120.500 0.076 0.000 2.629 83 R HA 0.555 4.909 4.340 0.022 0.000 0.266 83 R C -1.830 174.524 176.300 0.090 0.000 1.051 83 R CA -0.592 55.561 56.100 0.088 0.000 0.895 83 R CB 1.689 32.036 30.300 0.077 0.000 1.246 83 R HN 0.304 nan 8.270 nan 0.000 0.459 84 V N 3.883 123.850 119.914 0.089 0.000 2.483 84 V HA 0.261 4.394 4.120 0.022 0.000 0.297 84 V C -0.060 176.061 176.094 0.045 0.000 1.027 84 V CA -0.467 61.853 62.300 0.033 0.000 0.855 84 V CB 1.773 33.544 31.823 -0.086 0.000 0.995 84 V HN 0.833 nan 8.190 nan 0.000 0.424 85 D N 2.657 123.090 120.400 0.056 0.000 2.277 85 D HA 0.096 4.749 4.640 0.022 0.000 0.209 85 D C 0.169 176.505 176.300 0.060 0.000 0.970 85 D CA 1.129 55.171 54.000 0.071 0.000 0.874 85 D CB 1.419 42.276 40.800 0.094 0.000 0.982 85 D HN 0.336 nan 8.370 nan 0.000 0.504 86 V N 2.346 122.283 119.914 0.037 0.000 2.482 86 V HA 0.230 4.363 4.120 0.022 0.000 0.295 86 V C -0.792 175.274 176.094 -0.047 0.000 1.026 86 V CA -0.849 61.461 62.300 0.018 0.000 0.856 86 V CB 2.411 34.256 31.823 0.036 0.000 1.001 86 V HN -0.038 nan 8.190 nan 0.000 0.424 87 L N 7.022 128.207 121.223 -0.063 0.000 2.272 87 L HA 0.723 5.076 4.340 0.022 0.000 0.289 87 L C -0.499 176.342 176.870 -0.049 0.000 1.032 87 L CA 0.039 54.805 54.840 -0.125 0.000 0.810 87 L CB 1.662 43.626 42.059 -0.159 0.000 1.205 87 L HN 0.434 nan 8.230 nan 0.000 0.422 88 V N 5.024 124.908 119.914 -0.049 0.000 2.357 88 V HA 0.283 4.417 4.120 0.022 0.000 0.284 88 V C -0.339 175.761 176.094 0.010 0.000 1.018 88 V CA -0.534 61.776 62.300 0.017 0.000 0.841 88 V CB 1.187 33.012 31.823 0.003 0.000 0.991 88 V HN 0.864 nan 8.190 nan 0.000 0.437 89 C N 4.714 124.040 119.300 0.042 0.000 2.168 89 C HA 0.274 4.747 4.460 0.022 0.000 0.333 89 C C 1.553 176.582 174.990 0.066 0.000 1.106 89 C CA -0.321 58.721 59.018 0.039 0.000 1.574 89 C CB -1.046 26.716 27.740 0.036 0.000 2.055 89 C HN 1.023 nan 8.230 nan 0.000 0.473 90 N N 1.837 120.567 118.700 0.050 0.000 2.397 90 N HA 0.131 4.884 4.740 0.022 0.000 0.190 90 N C 0.852 176.397 175.510 0.058 0.000 1.099 90 N CA 0.180 53.268 53.050 0.063 0.000 0.876 90 N CB 0.122 38.618 38.487 0.016 0.000 1.143 90 N HN 0.657 nan 8.380 nan 0.000 0.468 91 A N 0.233 123.080 122.820 0.044 0.000 2.580 91 A HA 0.465 4.798 4.320 0.022 0.000 0.244 91 A C 0.616 178.243 177.584 0.071 0.000 1.045 91 A CA 0.792 52.859 52.037 0.051 0.000 0.761 91 A CB -0.716 18.311 19.000 0.044 0.000 0.962 91 A HN 0.447 nan 8.150 nan 0.000 0.512 92 G N 0.264 109.117 108.800 0.088 0.000 2.695 92 G HA2 0.621 4.594 3.960 0.022 0.000 0.290 92 G HA3 0.621 4.594 3.960 0.022 0.000 0.290 92 G C -1.678 173.299 174.900 0.128 0.000 1.410 92 G CA -0.579 44.593 45.100 0.120 0.000 0.844 92 G HN 0.789 nan 8.290 nan 0.000 0.478 93 L N -0.261 121.062 121.223 0.166 0.000 2.472 93 L HA 0.784 5.137 4.340 0.022 0.000 0.260 93 L C 0.490 177.480 176.870 0.200 0.000 0.963 93 L CA -0.169 54.758 54.840 0.145 0.000 0.829 93 L CB 2.325 44.453 42.059 0.115 0.000 1.348 93 L HN 0.919 nan 8.230 nan 0.000 0.408 94 G N 1.972 110.820 108.800 0.080 0.000 2.509 94 G HA2 0.721 4.694 3.960 0.022 0.000 0.328 94 G HA3 0.721 4.694 3.960 0.022 0.000 0.328 94 G C -2.050 172.860 174.900 0.016 0.000 1.194 94 G CA -0.427 44.650 45.100 -0.039 0.000 0.967 94 G HN 0.457 nan 8.290 nan 0.000 0.488 95 L N 0.008 121.234 121.223 0.005 0.000 2.614 95 L HA 0.600 4.953 4.340 0.022 0.000 0.264 95 L C -1.572 175.326 176.870 0.045 0.000 0.940 95 L CA -0.633 54.235 54.840 0.047 0.000 0.903 95 L CB 1.785 43.899 42.059 0.093 0.000 1.306 95 L HN 0.528 nan 8.230 nan 0.000 0.410 96 L N 4.023 125.276 121.223 0.049 0.000 2.381 96 L HA 1.066 5.419 4.340 0.022 0.000 0.268 96 L C -0.057 176.856 176.870 0.072 0.000 0.997 96 L CA 0.654 55.555 54.840 0.100 0.000 0.818 96 L CB 2.035 44.185 42.059 0.152 0.000 1.310 96 L HN 0.820 nan 8.230 nan 0.000 0.416 97 G N 3.182 111.962 108.800 -0.033 0.000 2.334 97 G HA2 0.149 4.122 3.960 0.022 0.000 0.566 97 G HA3 0.149 4.122 3.960 0.022 0.000 0.566 97 G C -3.320 171.499 174.900 -0.135 0.000 1.413 97 G CA -0.800 44.080 45.100 -0.367 0.000 0.993 97 G HN 0.523 nan 8.290 nan 0.000 0.642 98 P HA 0.219 nan 4.420 nan 0.000 0.275 98 P C 1.550 178.834 177.300 -0.028 0.000 1.227 98 P CA -0.462 62.652 63.100 0.024 0.000 0.781 98 P CB 1.249 33.001 31.700 0.087 0.000 0.906 99 L N 2.497 123.693 121.223 -0.045 0.000 1.991 99 L HA -0.257 4.096 4.340 0.022 0.000 0.221 99 L C 2.438 179.299 176.870 -0.016 0.000 1.079 99 L CA 2.448 57.268 54.840 -0.034 0.000 0.778 99 L CB -0.675 41.355 42.059 -0.048 0.000 0.893 99 L HN 0.543 nan 8.230 nan 0.000 0.437 100 E N 0.016 120.210 120.200 -0.010 0.000 2.267 100 E HA -0.214 4.149 4.350 0.022 0.000 0.197 100 E C 1.674 178.279 176.600 0.008 0.000 0.998 100 E CA 1.378 57.779 56.400 0.002 0.000 0.830 100 E CB -0.275 29.430 29.700 0.009 0.000 0.751 100 E HN 0.532 nan 8.360 nan 0.000 0.491 101 A N 0.723 123.548 122.820 0.007 0.000 2.218 101 A HA 0.184 4.518 4.320 0.022 0.000 0.209 101 A C 0.807 178.398 177.584 0.012 0.000 1.168 101 A CA -0.215 51.830 52.037 0.013 0.000 0.804 101 A CB 0.062 19.070 19.000 0.014 0.000 0.834 101 A HN 0.082 nan 8.150 nan 0.000 0.482 102 L N 0.530 121.757 121.223 0.006 0.000 2.349 102 L HA 0.467 4.820 4.340 0.022 0.000 0.275 102 L C 1.156 178.035 176.870 0.016 0.000 1.115 102 L CA -0.249 54.598 54.840 0.013 0.000 0.820 102 L CB 0.426 42.492 42.059 0.011 0.000 1.135 102 L HN 0.238 nan 8.230 nan 0.000 0.445 103 G N 1.732 110.545 108.800 0.021 0.000 2.636 103 G HA2 0.095 4.069 3.960 0.022 0.000 0.246 103 G HA3 0.095 4.069 3.960 0.022 0.000 0.246 103 G C 0.694 175.605 174.900 0.018 0.000 1.216 103 G CA -0.280 44.832 45.100 0.020 0.000 0.854 103 G HN 0.809 nan 8.290 nan 0.000 0.572 104 E N -0.508 119.702 120.200 0.016 0.000 2.112 104 E HA -0.106 4.257 4.350 0.022 0.000 0.190 104 E C 1.513 178.123 176.600 0.017 0.000 0.979 104 E CA 0.819 57.228 56.400 0.014 0.000 0.814 104 E CB 0.116 29.823 29.700 0.011 0.000 0.762 104 E HN 0.575 nan 8.360 nan 0.000 0.460 105 D N 0.365 120.777 120.400 0.019 0.000 2.144 105 D HA -0.140 4.513 4.640 0.022 0.000 0.200 105 D C 1.823 178.139 176.300 0.027 0.000 0.978 105 D CA 1.047 55.060 54.000 0.022 0.000 0.833 105 D CB 0.006 40.818 40.800 0.021 0.000 0.961 105 D HN 0.181 nan 8.370 nan 0.000 0.470 106 A N 1.093 123.930 122.820 0.029 0.000 1.902 106 A HA -0.122 4.211 4.320 0.022 0.000 0.217 106 A C 2.586 180.193 177.584 0.038 0.000 1.181 106 A CA 1.039 53.097 52.037 0.035 0.000 0.623 106 A CB -0.764 18.258 19.000 0.036 0.000 0.818 106 A HN 0.114 nan 8.150 nan 0.000 0.443 107 V N -0.150 119.783 119.914 0.032 0.000 2.343 107 V HA -0.242 3.891 4.120 0.022 0.000 0.247 107 V C 3.040 179.152 176.094 0.031 0.000 1.051 107 V CA 1.946 64.265 62.300 0.032 0.000 1.036 107 V CB -1.184 30.652 31.823 0.021 0.000 0.654 107 V HN 0.614 nan 8.190 nan 0.000 0.451 108 A N -0.776 122.059 122.820 0.026 0.000 1.930 108 A HA -0.184 4.150 4.320 0.022 0.000 0.217 108 A C 2.490 180.091 177.584 0.029 0.000 1.175 108 A CA 2.093 54.144 52.037 0.023 0.000 0.627 108 A CB -0.594 18.418 19.000 0.019 0.000 0.815 108 A HN 0.488 nan 8.150 nan 0.000 0.443 109 S N -0.525 115.195 115.700 0.034 0.000 2.356 109 S HA -0.123 4.360 4.470 0.022 0.000 0.223 109 S C 1.900 176.529 174.600 0.048 0.000 1.032 109 S CA 1.389 59.613 58.200 0.039 0.000 1.005 109 S CB -0.407 62.817 63.200 0.041 0.000 0.867 109 S HN 0.335 nan 8.310 nan 0.000 0.449 110 V N 1.935 121.883 119.914 0.057 0.000 2.392 110 V HA -0.145 3.988 4.120 0.022 0.000 0.249 110 V C 2.053 178.183 176.094 0.061 0.000 1.059 110 V CA 1.495 63.840 62.300 0.074 0.000 1.051 110 V CB -0.562 31.318 31.823 0.095 0.000 0.658 110 V HN 0.421 nan 8.190 nan 0.000 0.455 111 L N -0.203 121.047 121.223 0.044 0.000 2.209 111 L HA -0.093 4.260 4.340 0.022 0.000 0.207 111 L C 2.301 179.188 176.870 0.029 0.000 1.094 111 L CA 1.742 56.601 54.840 0.031 0.000 0.790 111 L CB -0.528 41.544 42.059 0.022 0.000 0.932 111 L HN 0.461 nan 8.230 nan 0.000 0.447 112 D N -0.206 120.212 120.400 0.030 0.000 2.117 112 D HA -0.165 4.488 4.640 0.022 0.000 0.198 112 D C 2.026 178.346 176.300 0.032 0.000 0.982 112 D CA 1.202 55.219 54.000 0.027 0.000 0.828 112 D CB 0.229 41.045 40.800 0.026 0.000 0.967 112 D HN 0.001 nan 8.370 nan 0.000 0.464 113 V N 0.307 120.245 119.914 0.040 0.000 2.346 113 V HA -0.114 4.019 4.120 0.022 0.000 0.244 113 V C 2.049 178.172 176.094 0.047 0.000 1.037 113 V CA 1.703 64.031 62.300 0.046 0.000 1.029 113 V CB -0.697 31.159 31.823 0.055 0.000 0.663 113 V HN 0.238 nan 8.190 nan 0.000 0.454 114 N N -0.099 118.631 118.700 0.051 0.000 2.171 114 N HA -0.082 4.672 4.740 0.022 0.000 0.184 114 N C 1.496 177.023 175.510 0.027 0.000 1.021 114 N CA 1.348 54.425 53.050 0.045 0.000 0.854 114 N CB -0.141 38.374 38.487 0.046 0.000 0.994 114 N HN 0.353 nan 8.380 nan 0.000 0.426 115 V N -0.688 119.240 119.914 0.023 0.000 2.599 115 V HA 0.056 4.189 4.120 0.022 0.000 0.237 115 V C 2.111 178.215 176.094 0.017 0.000 1.081 115 V CA 0.493 62.802 62.300 0.015 0.000 1.107 115 V CB -0.376 31.453 31.823 0.011 0.000 0.808 115 V HN -0.033 nan 8.190 nan 0.000 0.486 116 V N 1.553 121.478 119.914 0.018 0.000 2.515 116 V HA -0.097 4.036 4.120 0.022 0.000 0.250 116 V C 2.647 178.754 176.094 0.022 0.000 1.058 116 V CA 2.065 64.375 62.300 0.017 0.000 1.064 116 V CB -1.516 30.317 31.823 0.016 0.000 0.675 116 V HN 0.586 nan 8.190 nan 0.000 0.461 117 G N 0.265 109.082 108.800 0.028 0.000 2.446 117 G HA2 -0.341 3.632 3.960 0.022 0.000 0.217 117 G HA3 -0.341 3.632 3.960 0.022 0.000 0.217 117 G C 1.801 176.725 174.900 0.040 0.000 1.168 117 G CA 1.720 46.842 45.100 0.035 0.000 0.771 117 G HN 0.521 nan 8.290 nan 0.000 0.551 118 T N -0.859 113.717 114.554 0.036 0.000 3.035 118 T HA 0.039 4.403 4.350 0.022 0.000 0.268 118 T C 2.262 176.984 174.700 0.036 0.000 1.109 118 T CA 1.379 63.502 62.100 0.039 0.000 1.119 118 T CB -0.068 68.818 68.868 0.030 0.000 0.900 118 T HN 0.004 nan 8.240 nan 0.000 0.503 119 V N 1.180 121.110 119.914 0.027 0.000 2.379 119 V HA 0.012 4.145 4.120 0.022 0.000 0.245 119 V C 2.951 179.059 176.094 0.024 0.000 1.044 119 V CA 1.670 63.981 62.300 0.019 0.000 1.036 119 V CB -0.503 31.326 31.823 0.010 0.000 0.664 119 V HN 0.451 nan 8.190 nan 0.000 0.453 120 R N -0.932 119.584 120.500 0.027 0.000 2.105 120 R HA -0.161 4.192 4.340 0.022 0.000 0.239 120 R C 2.286 178.615 176.300 0.049 0.000 1.135 120 R CA 1.474 57.589 56.100 0.024 0.000 0.967 120 R CB -0.290 30.025 30.300 0.025 0.000 0.861 120 R HN 0.358 nan 8.270 nan 0.000 0.442 121 M N 0.299 119.953 119.600 0.091 0.000 2.099 121 M HA -0.117 4.376 4.480 0.022 0.000 0.262 121 M C 2.315 178.740 176.300 0.209 0.000 1.067 121 M CA 1.523 56.937 55.300 0.190 0.000 1.124 121 M CB -0.835 31.859 32.600 0.157 0.000 1.353 121 M HN 0.162 nan 8.290 nan 0.000 0.410 122 L N -0.259 121.032 121.223 0.113 0.000 2.127 122 L HA -0.258 4.095 4.340 0.022 0.000 0.211 122 L C 2.598 179.499 176.870 0.052 0.000 1.089 122 L CA 1.229 56.120 54.840 0.084 0.000 0.757 122 L CB -0.545 41.536 42.059 0.037 0.000 0.899 122 L HN 0.438 nan 8.230 nan 0.000 0.434 123 Q N -0.581 119.231 119.800 0.021 0.000 2.083 123 Q HA -0.139 4.215 4.340 0.022 0.000 0.198 123 Q C 2.388 178.350 176.000 -0.064 0.000 0.969 123 Q CA 1.487 57.277 55.803 -0.022 0.000 0.838 123 Q CB -0.185 28.537 28.738 -0.028 0.000 0.900 123 Q HN 0.554 nan 8.270 nan 0.000 0.436 124 A N -0.445 122.309 122.820 -0.111 0.000 2.066 124 A HA -0.054 4.279 4.320 0.022 0.000 0.218 124 A C 1.254 178.547 177.584 -0.486 0.000 1.157 124 A CA 0.917 52.760 52.037 -0.323 0.000 0.670 124 A CB -0.107 18.614 19.000 -0.463 0.000 0.804 124 A HN 0.301 nan 8.150 nan 0.000 0.453 125 F N -1.908 118.027 119.950 -0.024 0.000 2.752 125 F HA 0.323 4.860 4.527 0.018 0.000 0.310 125 F C 1.646 177.431 175.800 -0.024 0.000 1.097 125 F CA -0.289 57.699 58.000 -0.021 0.000 1.238 125 F CB 0.075 39.065 39.000 -0.016 0.000 1.061 125 F HN 0.069 nan 8.300 nan 0.000 0.591 126 L N 0.899 122.187 121.223 0.109 0.000 2.027 126 L HA -0.076 4.278 4.340 0.022 0.000 0.206 126 L C -0.444 176.422 176.870 -0.008 0.000 1.074 126 L CA 1.474 56.334 54.840 0.034 0.000 0.745 126 L CB -1.291 40.760 42.059 -0.014 0.000 0.898 126 L HN 0.002 nan 8.230 nan 0.000 0.433 127 P HA -0.202 nan 4.420 nan 0.000 0.215 127 P C 0.735 178.035 177.300 -0.001 0.000 1.163 127 P CA 1.800 64.881 63.100 -0.032 0.000 0.894 127 P CB -0.123 31.554 31.700 -0.038 0.000 0.791 128 D N -1.138 119.272 120.400 0.017 0.000 2.123 128 D HA -0.164 4.489 4.640 0.022 0.000 0.196 128 D C 1.871 178.204 176.300 0.056 0.000 0.992 128 D CA 1.258 55.282 54.000 0.041 0.000 0.833 128 D CB -0.723 40.112 40.800 0.059 0.000 0.954 128 D HN 0.197 nan 8.370 nan 0.000 0.455 129 M N 0.033 119.670 119.600 0.061 0.000 2.296 129 M HA -0.073 4.420 4.480 0.022 0.000 0.265 129 M C 1.847 178.181 176.300 0.058 0.000 1.064 129 M CA 1.035 56.370 55.300 0.059 0.000 1.109 129 M CB -0.083 32.549 32.600 0.053 0.000 1.396 129 M HN -0.031 nan 8.290 nan 0.000 0.430 130 K N -0.169 120.256 120.400 0.041 0.000 2.076 130 K HA -0.063 4.270 4.320 0.022 0.000 0.204 130 K C 2.135 178.827 176.600 0.154 0.000 1.051 130 K CA 0.813 57.158 56.287 0.097 0.000 0.949 130 K CB 0.015 32.494 32.500 -0.035 0.000 0.726 130 K HN 0.042 nan 8.250 nan 0.000 0.443 131 R N 1.327 121.883 120.500 0.093 0.000 2.082 131 R HA -0.051 4.303 4.340 0.022 0.000 0.234 131 R C 2.165 178.510 176.300 0.075 0.000 1.136 131 R CA 1.570 57.718 56.100 0.080 0.000 0.935 131 R CB -0.403 29.929 30.300 0.053 0.000 0.842 131 R HN 0.111 nan 8.270 nan 0.000 0.430 132 R N -1.624 118.916 120.500 0.068 0.000 2.091 132 R HA -0.063 4.290 4.340 0.022 0.000 0.238 132 R C 1.035 177.373 176.300 0.063 0.000 1.136 132 R CA 1.401 57.537 56.100 0.060 0.000 0.959 132 R CB -0.253 30.083 30.300 0.061 0.000 0.856 132 R HN 0.545 nan 8.270 nan 0.000 0.437 133 G N 0.455 109.305 108.800 0.082 0.000 2.130 133 G HA2 -0.252 3.721 3.960 0.022 0.000 0.216 133 G HA3 -0.252 3.721 3.960 0.022 0.000 0.216 133 G C -0.205 174.731 174.900 0.060 0.000 0.999 133 G CA 0.258 45.405 45.100 0.078 0.000 0.686 133 G HN 0.562 nan 8.290 nan 0.000 0.515 134 S N -1.631 114.107 115.700 0.063 0.000 2.542 134 S HA 0.967 5.450 4.470 0.022 0.000 0.276 134 S C -0.335 174.306 174.600 0.068 0.000 1.148 134 S CA 0.346 58.584 58.200 0.063 0.000 0.886 134 S CB 2.175 65.419 63.200 0.074 0.000 1.109 134 S HN 2.315 nan 8.310 nan 0.000 0.458 135 G N 0.992 109.841 108.800 0.082 0.000 2.361 135 G HA2 0.553 4.526 3.960 0.022 0.000 0.299 135 G HA3 0.553 4.526 3.960 0.022 0.000 0.299 135 G C -2.104 172.867 174.900 0.117 0.000 1.544 135 G CA -0.961 44.190 45.100 0.085 0.000 0.860 135 G HN 0.750 nan 8.290 nan 0.000 0.610 136 R N -0.641 119.921 120.500 0.103 0.000 2.574 136 R HA 0.719 5.072 4.340 0.022 0.000 0.288 136 R C -1.039 175.302 176.300 0.068 0.000 1.004 136 R CA -0.505 55.665 56.100 0.117 0.000 0.895 136 R CB 2.430 32.799 30.300 0.115 0.000 1.191 136 R HN 0.539 nan 8.270 nan 0.000 0.444 137 V N 5.102 125.055 119.914 0.066 0.000 2.531 137 V HA 0.502 4.635 4.120 0.022 0.000 0.301 137 V C -1.119 175.000 176.094 0.042 0.000 1.034 137 V CA -0.840 61.484 62.300 0.040 0.000 0.865 137 V CB 1.692 33.534 31.823 0.032 0.000 0.995 137 V HN 0.469 nan 8.190 nan 0.000 0.424 138 L N 5.708 126.958 121.223 0.045 0.000 2.341 138 L HA 0.702 5.055 4.340 0.022 0.000 0.278 138 L C -0.287 176.624 176.870 0.069 0.000 1.005 138 L CA -0.247 54.623 54.840 0.051 0.000 0.818 138 L CB 2.031 44.165 42.059 0.124 0.000 1.259 138 L HN 0.445 nan 8.230 nan 0.000 0.418 139 V N 1.212 121.138 119.914 0.020 0.000 2.540 139 V HA 0.505 4.638 4.120 0.022 0.000 0.302 139 V C 0.171 176.273 176.094 0.013 0.000 1.035 139 V CA -0.843 61.476 62.300 0.031 0.000 0.873 139 V CB 1.907 33.728 31.823 -0.003 0.000 0.992 139 V HN 0.810 nan 8.190 nan 0.000 0.428 140 T N 2.755 117.371 114.554 0.104 0.000 2.749 140 T HA 0.646 5.009 4.350 0.022 0.000 0.295 140 T C 0.490 175.212 174.700 0.037 0.000 0.936 140 T CA 0.300 62.469 62.100 0.116 0.000 1.060 140 T CB 0.785 69.845 68.868 0.320 0.000 0.904 140 T HN 0.925 nan 8.240 nan 0.000 0.500 141 G N 2.164 110.945 108.800 -0.032 0.000 2.857 141 G HA2 0.689 4.662 3.960 0.022 0.000 0.217 141 G HA3 0.689 4.662 3.960 0.022 0.000 0.217 141 G C -0.576 174.315 174.900 -0.014 0.000 1.357 141 G CA -0.493 44.572 45.100 -0.057 0.000 1.033 141 G HN 1.152 nan 8.290 nan 0.000 0.571 142 S N -2.696 112.979 115.700 -0.041 0.000 2.588 142 S HA 0.286 4.769 4.470 0.022 0.000 0.269 142 S C 0.841 175.429 174.600 -0.019 0.000 1.157 142 S CA 0.250 58.465 58.200 0.026 0.000 0.824 142 S CB 1.180 64.452 63.200 0.119 0.000 1.126 142 S HN 1.523 nan 8.310 nan 0.000 0.464 143 V N 0.928 120.854 119.914 0.019 0.000 3.141 143 V HA 0.311 4.444 4.120 0.022 0.000 0.265 143 V C 1.786 177.854 176.094 -0.044 0.000 1.126 143 V CA 1.877 64.168 62.300 -0.016 0.000 1.141 143 V CB -1.194 30.588 31.823 -0.068 0.000 0.743 143 V HN 1.007 nan 8.190 nan 0.000 0.492 144 G N 0.330 109.140 108.800 0.017 0.000 2.956 144 G HA2 0.248 4.221 3.960 0.022 0.000 0.207 144 G HA3 0.248 4.221 3.960 0.022 0.000 0.207 144 G C 1.097 176.000 174.900 0.005 0.000 1.162 144 G CA 0.492 45.643 45.100 0.085 0.000 0.796 144 G HN 0.774 nan 8.290 nan 0.000 0.527 145 G N -0.370 108.302 108.800 -0.214 0.000 3.228 145 G HA2 0.292 4.265 3.960 0.022 0.000 0.245 145 G HA3 0.292 4.265 3.960 0.022 0.000 0.245 145 G C 1.117 175.400 174.900 -1.028 0.000 1.051 145 G CA -0.140 44.648 45.100 -0.520 0.000 0.809 145 G HN 0.358 nan 8.290 nan 0.000 0.531 146 L N -0.095 120.751 121.223 -0.628 0.000 2.749 146 L HA 0.502 4.855 4.340 0.022 0.000 0.242 146 L C 0.515 177.212 176.870 -0.287 0.000 1.103 146 L CA 0.246 54.794 54.840 -0.488 0.000 0.906 146 L CB 0.215 42.172 42.059 -0.171 0.000 1.228 146 L HN 0.298 nan 8.230 nan 0.000 0.517 147 M N -1.824 117.740 119.600 -0.060 0.000 2.426 147 M HA 0.551 5.044 4.480 0.022 0.000 0.289 147 M C -0.572 175.915 176.300 0.311 0.000 1.168 147 M CA -0.572 54.774 55.300 0.077 0.000 0.933 147 M CB 1.401 33.901 32.600 -0.167 0.000 1.750 147 M HN -0.116 nan 8.290 nan 0.000 0.494 148 G N 2.913 111.853 108.800 0.232 0.000 2.442 148 G HA2 0.600 4.573 3.960 0.022 0.000 0.249 148 G HA3 0.600 4.573 3.960 0.022 0.000 0.249 148 G C -0.948 174.111 174.900 0.266 0.000 1.263 148 G CA -0.697 44.523 45.100 0.201 0.000 0.846 148 G HN 0.707 nan 8.290 nan 0.000 0.555 149 L N 3.568 124.895 121.223 0.174 0.000 2.381 149 L HA 0.387 4.740 4.340 0.022 0.000 0.274 149 L C -2.111 174.770 176.870 0.019 0.000 0.988 149 L CA -2.284 52.641 54.840 0.141 0.000 0.824 149 L CB 2.557 44.720 42.059 0.174 0.000 1.263 149 L HN 0.338 nan 8.230 nan 0.000 0.410 150 P HA 0.024 nan 4.420 nan 0.000 0.265 150 P C 0.045 177.162 177.300 -0.305 0.000 1.187 150 P CA 0.253 63.235 63.100 -0.197 0.000 0.766 150 P CB 0.303 31.975 31.700 -0.046 0.000 0.820 151 F N -0.561 119.250 119.950 -0.232 0.000 2.825 151 F HA -0.217 4.323 4.527 0.022 0.000 0.358 151 F C 0.894 176.586 175.800 -0.180 0.000 0.639 151 F CA 0.981 58.821 58.000 -0.267 0.000 1.153 151 F CB -2.164 36.614 39.000 -0.370 0.000 1.610 151 F HN 0.404 nan 8.300 nan 0.000 0.305 152 N N 0.423 119.123 118.700 -0.000 0.000 2.416 152 N HA 0.075 4.828 4.740 0.022 0.000 0.267 152 N C 0.751 176.322 175.510 0.103 0.000 1.294 152 N CA 0.171 53.287 53.050 0.109 0.000 0.891 152 N CB 0.262 38.863 38.487 0.191 0.000 1.238 152 N HN 0.313 nan 8.380 nan 0.000 0.508 153 D N 0.636 121.046 120.400 0.017 0.000 2.106 153 D HA -0.130 4.523 4.640 0.022 0.000 0.191 153 D C 1.905 178.207 176.300 0.003 0.000 0.997 153 D CA 1.338 55.325 54.000 -0.022 0.000 0.834 153 D CB 0.172 40.937 40.800 -0.059 0.000 0.956 153 D HN 0.063 nan 8.370 nan 0.000 0.448 154 V N 0.457 120.395 119.914 0.040 0.000 2.453 154 V HA -0.212 3.921 4.120 0.022 0.000 0.247 154 V C 2.202 178.353 176.094 0.094 0.000 1.048 154 V CA 0.975 63.305 62.300 0.050 0.000 1.049 154 V CB -0.679 31.178 31.823 0.056 0.000 0.672 154 V HN 0.122 nan 8.190 nan 0.000 0.457 155 Y N 0.749 121.070 120.300 0.034 0.000 2.145 155 Y HA -0.270 4.313 4.550 0.055 0.000 0.286 155 Y C 2.553 178.503 175.900 0.084 0.000 1.145 155 Y CA 1.734 59.868 58.100 0.057 0.000 1.148 155 Y CB -0.775 37.722 38.460 0.062 0.000 0.981 155 Y HN 0.229 nan 8.280 nan 0.000 0.507 156 C N 0.413 119.712 119.300 -0.002 0.000 2.435 156 C HA -0.059 4.414 4.460 0.022 0.000 0.279 156 C C 3.046 178.080 174.990 0.074 0.000 1.321 156 C CA 0.917 59.954 59.018 0.032 0.000 1.752 156 C CB -1.818 25.992 27.740 0.117 0.000 1.959 156 C HN 0.731 nan 8.230 nan 0.000 0.500 157 A N 1.450 124.260 122.820 -0.018 0.000 1.877 157 A HA -0.191 4.142 4.320 0.022 0.000 0.216 157 A C 2.345 179.939 177.584 0.016 0.000 1.186 157 A CA 2.530 54.551 52.037 -0.026 0.000 0.620 157 A CB -1.010 17.966 19.000 -0.039 0.000 0.822 157 A HN 0.688 nan 8.150 nan 0.000 0.443 158 S N -0.764 114.920 115.700 -0.027 0.000 2.382 158 S HA -0.145 4.339 4.470 0.022 0.000 0.228 158 S C 1.855 176.413 174.600 -0.069 0.000 1.027 158 S CA 1.493 59.670 58.200 -0.039 0.000 0.991 158 S CB -0.212 62.966 63.200 -0.037 0.000 0.823 158 S HN 0.368 nan 8.310 nan 0.000 0.469 159 K N 0.432 120.741 120.400 -0.153 0.000 2.167 159 K HA 0.262 4.595 4.320 0.022 0.000 0.203 159 K C 1.591 178.138 176.600 -0.089 0.000 1.052 159 K CA 0.577 56.759 56.287 -0.176 0.000 0.956 159 K CB -0.812 31.481 32.500 -0.345 0.000 0.735 159 K HN 0.481 nan 8.250 nan 0.000 0.451 160 F N 1.332 121.198 119.950 -0.141 0.000 2.186 160 F HA -0.118 4.386 4.527 -0.039 0.000 0.299 160 F C 2.243 177.997 175.800 -0.077 0.000 1.090 160 F CA 1.116 59.058 58.000 -0.097 0.000 1.307 160 F CB -0.393 38.556 39.000 -0.084 0.000 1.019 160 F HN -0.008 nan 8.300 nan 0.000 0.489 161 A N 0.011 122.897 122.820 0.109 0.000 1.908 161 A HA -0.168 4.166 4.320 0.022 0.000 0.218 161 A C 2.226 179.811 177.584 0.002 0.000 1.181 161 A CA 1.504 53.568 52.037 0.045 0.000 0.627 161 A CB -1.083 17.932 19.000 0.025 0.000 0.818 161 A HN 0.397 nan 8.150 nan 0.000 0.445 162 L N -0.606 120.602 121.223 -0.026 0.000 2.131 162 L HA -0.160 4.193 4.340 0.022 0.000 0.210 162 L C 2.597 179.431 176.870 -0.060 0.000 1.092 162 L CA 1.083 55.898 54.840 -0.042 0.000 0.759 162 L CB -0.491 41.536 42.059 -0.055 0.000 0.903 162 L HN 0.381 nan 8.230 nan 0.000 0.435 163 E N 0.149 120.295 120.200 -0.091 0.000 2.072 163 E HA -0.149 4.215 4.350 0.022 0.000 0.191 163 E C 2.177 178.738 176.600 -0.065 0.000 0.985 163 E CA 1.378 57.710 56.400 -0.113 0.000 0.801 163 E CB -0.279 29.305 29.700 -0.194 0.000 0.750 163 E HN 0.523 nan 8.360 nan 0.000 0.452 164 G N 1.382 110.162 108.800 -0.032 0.000 2.394 164 G HA2 -0.202 3.771 3.960 0.022 0.000 0.215 164 G HA3 -0.202 3.771 3.960 0.022 0.000 0.215 164 G C 1.690 176.581 174.900 -0.014 0.000 1.165 164 G CA 0.582 45.675 45.100 -0.011 0.000 0.784 164 G HN 0.215 nan 8.290 nan 0.000 0.535 165 L N 0.467 121.682 121.223 -0.014 0.000 2.017 165 L HA -0.072 4.281 4.340 0.022 0.000 0.208 165 L C 2.736 179.595 176.870 -0.019 0.000 1.073 165 L CA 1.873 56.705 54.840 -0.014 0.000 0.745 165 L CB -0.543 41.510 42.059 -0.011 0.000 0.894 165 L HN 0.245 nan 8.230 nan 0.000 0.432 166 C N -0.622 118.662 119.300 -0.027 0.000 2.457 166 C HA -0.094 4.380 4.460 0.022 0.000 0.278 166 C C 2.643 177.616 174.990 -0.028 0.000 1.309 166 C CA 0.805 59.806 59.018 -0.029 0.000 1.735 166 C CB -0.785 26.931 27.740 -0.039 0.000 1.992 166 C HN 0.651 nan 8.230 nan 0.000 0.493 167 E N 1.114 121.294 120.200 -0.033 0.000 2.153 167 E HA -0.169 4.194 4.350 0.022 0.000 0.194 167 E C 2.080 178.671 176.600 -0.016 0.000 0.988 167 E CA 1.406 57.789 56.400 -0.028 0.000 0.811 167 E CB 0.062 29.743 29.700 -0.031 0.000 0.746 167 E HN 0.579 nan 8.360 nan 0.000 0.466 168 S N 0.387 116.079 115.700 -0.015 0.000 2.355 168 S HA -0.097 4.386 4.470 0.022 0.000 0.222 168 S C 1.921 176.514 174.600 -0.012 0.000 1.031 168 S CA 0.739 58.933 58.200 -0.010 0.000 0.993 168 S CB -0.191 63.003 63.200 -0.010 0.000 0.859 168 S HN 0.248 nan 8.310 nan 0.000 0.453 169 L N 1.335 122.547 121.223 -0.019 0.000 2.017 169 L HA -0.147 4.206 4.340 0.022 0.000 0.208 169 L C 2.836 179.695 176.870 -0.017 0.000 1.073 169 L CA 1.205 56.029 54.840 -0.027 0.000 0.745 169 L CB -0.746 41.294 42.059 -0.033 0.000 0.894 169 L HN 0.332 nan 8.230 nan 0.000 0.432 170 A N -0.325 122.491 122.820 -0.007 0.000 1.958 170 A HA -0.219 4.114 4.320 0.022 0.000 0.221 170 A C 2.296 179.892 177.584 0.019 0.000 1.178 170 A CA 2.197 54.239 52.037 0.007 0.000 0.642 170 A CB -1.000 18.004 19.000 0.006 0.000 0.816 170 A HN 0.251 nan 8.150 nan 0.000 0.453 171 V N -0.681 119.241 119.914 0.014 0.000 2.407 171 V HA -0.221 3.912 4.120 0.022 0.000 0.248 171 V C 2.444 178.564 176.094 0.044 0.000 1.055 171 V CA 2.001 64.316 62.300 0.024 0.000 1.049 171 V CB -0.650 31.183 31.823 0.017 0.000 0.662 171 V HN 0.635 nan 8.190 nan 0.000 0.455 172 L N -1.008 120.238 121.223 0.039 0.000 2.307 172 L HA 0.113 4.466 4.340 0.022 0.000 0.211 172 L C 1.965 178.916 176.870 0.135 0.000 1.099 172 L CA 1.511 56.394 54.840 0.071 0.000 0.816 172 L CB -0.182 41.886 42.059 0.015 0.000 0.952 172 L HN 0.172 nan 8.230 nan 0.000 0.455 173 L N -1.454 119.809 121.223 0.067 0.000 2.270 173 L HA -0.067 4.286 4.340 0.022 0.000 0.210 173 L C 2.309 179.269 176.870 0.150 0.000 1.104 173 L CA 0.082 54.977 54.840 0.092 0.000 0.804 173 L CB -0.512 41.537 42.059 -0.017 0.000 0.937 173 L HN 0.269 nan 8.230 nan 0.000 0.450 174 L N 1.573 122.855 121.223 0.098 0.000 2.054 174 L HA -0.208 4.145 4.340 0.022 0.000 0.220 174 L C -0.360 176.545 176.870 0.060 0.000 1.081 174 L CA 2.348 57.228 54.840 0.068 0.000 0.780 174 L CB -1.291 40.804 42.059 0.060 0.000 0.893 174 L HN 0.237 nan 8.230 nan 0.000 0.438 175 P HA 0.016 nan 4.420 nan 0.000 0.255 175 P C 1.103 178.342 177.300 -0.101 0.000 1.248 175 P CA 0.652 63.736 63.100 -0.027 0.000 0.807 175 P CB -0.052 31.598 31.700 -0.084 0.000 1.150 176 F N 0.092 120.009 119.950 -0.055 0.000 2.776 176 F HA 0.322 4.865 4.527 0.025 0.000 0.300 176 F C 2.013 177.761 175.800 -0.085 0.000 1.116 176 F CA 1.066 59.033 58.000 -0.056 0.000 1.375 176 F CB -0.185 38.786 39.000 -0.048 0.000 1.109 176 F HN 0.092 nan 8.300 nan 0.000 0.585 177 G N 0.331 109.134 108.800 0.004 0.000 2.253 177 G HA2 -0.275 3.698 3.960 0.022 0.000 0.251 177 G HA3 -0.275 3.698 3.960 0.022 0.000 0.251 177 G C 0.250 174.962 174.900 -0.313 0.000 0.998 177 G CA 0.228 45.255 45.100 -0.121 0.000 0.621 177 G HN 0.454 nan 8.290 nan 0.000 0.524 178 V N 2.345 122.141 119.914 -0.196 0.000 2.432 178 V HA 0.723 4.856 4.120 0.022 0.000 0.275 178 V C 0.237 176.162 176.094 -0.282 0.000 1.043 178 V CA -1.031 61.159 62.300 -0.183 0.000 0.925 178 V CB 0.725 32.526 31.823 -0.036 0.000 0.985 178 V HN 0.353 nan 8.190 nan 0.000 0.466 179 H N 5.751 124.855 119.070 0.055 0.000 2.463 179 H HA 0.571 5.139 4.556 0.021 0.000 0.332 179 H C -0.591 174.759 175.328 0.036 0.000 1.127 179 H CA -0.503 55.575 56.048 0.049 0.000 1.238 179 H CB 2.364 32.159 29.762 0.055 0.000 1.478 179 H HN 0.704 nan 8.280 nan 0.000 0.499 180 L N 1.365 122.672 121.223 0.142 0.000 2.386 180 L HA 0.425 4.778 4.340 0.022 0.000 0.271 180 L C -0.719 176.193 176.870 0.070 0.000 0.993 180 L CA -0.261 54.626 54.840 0.077 0.000 0.819 180 L CB 1.738 43.817 42.059 0.033 0.000 1.294 180 L HN 0.489 nan 8.230 nan 0.000 0.414 181 S N 3.780 119.509 115.700 0.048 0.000 2.546 181 S HA 0.689 5.172 4.470 0.022 0.000 0.274 181 S C -1.156 173.426 174.600 -0.029 0.000 1.121 181 S CA -0.523 57.702 58.200 0.042 0.000 0.887 181 S CB 2.016 65.300 63.200 0.139 0.000 1.094 181 S HN 0.457 nan 8.310 nan 0.000 0.474 182 L N 2.657 123.835 121.223 -0.076 0.000 2.334 182 L HA 0.603 4.956 4.340 0.022 0.000 0.276 182 L C -0.956 175.788 176.870 -0.210 0.000 1.014 182 L CA -0.692 54.060 54.840 -0.146 0.000 0.815 182 L CB 1.198 43.152 42.059 -0.174 0.000 1.268 182 L HN 0.473 nan 8.230 nan 0.000 0.428 183 I N 2.944 123.338 120.570 -0.294 0.000 2.359 183 I HA 0.221 4.405 4.170 0.022 0.000 0.284 183 I C -0.208 175.754 176.117 -0.258 0.000 1.018 183 I CA -0.675 60.390 61.300 -0.391 0.000 1.173 183 I CB 1.069 38.526 38.000 -0.904 0.000 1.326 183 I HN 0.540 nan 8.210 nan 0.000 0.462 184 E N 5.383 125.420 120.200 -0.272 0.000 1.996 184 E HA 0.222 4.585 4.350 0.022 0.000 0.280 184 E C -0.538 176.045 176.600 -0.030 0.000 1.092 184 E CA -0.191 56.099 56.400 -0.183 0.000 0.862 184 E CB 1.080 30.586 29.700 -0.324 0.000 1.066 184 E HN 0.436 nan 8.360 nan 0.000 0.396 185 C N 2.406 121.720 119.300 0.023 0.000 2.405 185 C HA 0.673 5.146 4.460 0.022 0.000 0.365 185 C C 1.394 176.456 174.990 0.120 0.000 1.233 185 C CA -0.620 58.447 59.018 0.081 0.000 2.230 185 C CB 0.867 28.666 27.740 0.099 0.000 2.443 185 C HN 0.828 nan 8.230 nan 0.000 0.556 186 G N 1.772 110.658 108.800 0.144 0.000 2.695 186 G HA2 0.673 4.646 3.960 0.022 0.000 0.213 186 G HA3 0.673 4.646 3.960 0.022 0.000 0.213 186 G C -2.736 172.222 174.900 0.096 0.000 1.406 186 G CA -0.571 44.660 45.100 0.218 0.000 1.049 186 G HN 0.575 nan 8.290 nan 0.000 0.573 187 P HA 0.374 nan 4.420 nan 0.000 0.271 187 P C -0.895 176.187 177.300 -0.363 0.000 1.218 187 P CA -0.250 62.712 63.100 -0.231 0.000 0.780 187 P CB 1.459 32.814 31.700 -0.575 0.000 0.901 188 V N 3.396 123.133 119.914 -0.295 0.000 2.482 188 V HA 0.100 4.233 4.120 0.022 0.000 0.295 188 V C 0.124 176.165 176.094 -0.089 0.000 1.026 188 V CA -0.721 61.468 62.300 -0.186 0.000 0.856 188 V CB 0.884 32.693 31.823 -0.023 0.000 1.001 188 V HN 0.584 nan 8.190 nan 0.000 0.424 189 H N 3.311 122.310 119.070 -0.118 0.000 3.604 189 H HA -0.014 4.556 4.556 0.023 0.000 0.193 189 H C 0.272 175.678 175.328 0.130 0.000 0.790 189 H CA 0.670 56.731 56.048 0.021 0.000 1.337 189 H CB -0.250 29.498 29.762 -0.023 0.000 1.548 189 H HN 0.556 nan 8.280 nan 0.000 0.595 190 T N 2.903 117.723 114.554 0.443 0.000 2.912 190 T HA 0.362 4.726 4.350 0.022 0.000 0.326 190 T C 1.377 176.249 174.700 0.287 0.000 1.080 190 T CA -0.104 62.186 62.100 0.316 0.000 1.000 190 T CB 1.442 70.477 68.868 0.280 0.000 1.008 190 T HN 0.577 nan 8.240 nan 0.000 0.473 191 A N 3.041 125.993 122.820 0.220 0.000 1.917 191 A HA -0.113 4.220 4.320 0.022 0.000 0.219 191 A C 1.764 179.437 177.584 0.148 0.000 1.182 191 A CA 1.510 53.641 52.037 0.156 0.000 0.633 191 A CB -0.712 18.357 19.000 0.115 0.000 0.819 191 A HN 0.720 nan 8.150 nan 0.000 0.448 192 F N -0.052 119.897 119.950 -0.002 0.000 2.269 192 F HA -0.117 4.424 4.527 0.023 0.000 0.301 192 F C 2.127 177.871 175.800 -0.093 0.000 1.082 192 F CA 1.277 59.256 58.000 -0.035 0.000 1.360 192 F CB -0.406 38.589 39.000 -0.009 0.000 1.041 192 F HN 0.322 nan 8.300 nan 0.000 0.512 193 M N 0.595 120.097 119.600 -0.163 0.000 2.065 193 M HA -0.242 4.251 4.480 0.022 0.000 0.259 193 M C 1.919 177.879 176.300 -0.566 0.000 1.069 193 M CA 2.426 57.473 55.300 -0.421 0.000 1.110 193 M CB -0.492 31.834 32.600 -0.457 0.000 1.328 193 M HN 0.312 nan 8.290 nan 0.000 0.405 194 E N -0.865 119.004 120.200 -0.552 0.000 2.526 194 E HA -0.108 4.256 4.350 0.022 0.000 0.198 194 E C 1.007 177.435 176.600 -0.286 0.000 1.091 194 E CA 0.370 56.494 56.400 -0.461 0.000 0.880 194 E CB 0.033 29.513 29.700 -0.365 0.000 0.873 194 E HN 0.387 nan 8.360 nan 0.000 0.527 195 K N 0.224 120.471 120.400 -0.256 0.000 2.365 195 K HA 0.126 4.459 4.320 0.022 0.000 0.195 195 K C 1.892 178.352 176.600 -0.233 0.000 1.079 195 K CA 0.303 56.494 56.287 -0.160 0.000 0.979 195 K CB 0.252 32.763 32.500 0.018 0.000 0.929 195 K HN 0.060 nan 8.250 nan 0.000 0.523 196 V N 2.477 122.139 119.914 -0.419 0.000 2.427 196 V HA -0.136 3.997 4.120 0.022 0.000 0.248 196 V C 1.116 177.063 176.094 -0.244 0.000 1.051 196 V CA 0.843 62.902 62.300 -0.401 0.000 1.048 196 V CB -0.853 30.647 31.823 -0.540 0.000 0.666 196 V HN 0.214 nan 8.190 nan 0.000 0.456 197 L N 1.177 122.237 121.223 -0.273 0.000 2.485 197 L HA 0.692 5.045 4.340 0.022 0.000 0.279 197 L C 0.348 177.057 176.870 -0.268 0.000 1.124 197 L CA 0.870 55.558 54.840 -0.254 0.000 0.888 197 L CB -0.340 41.535 42.059 -0.307 0.000 1.217 197 L HN 0.078 nan 8.230 nan 0.000 0.464 198 G N 1.549 110.209 108.800 -0.234 0.000 3.250 198 G HA2 0.179 4.152 3.960 0.022 0.000 0.235 198 G HA3 0.179 4.152 3.960 0.022 0.000 0.235 198 G C -0.423 174.427 174.900 -0.083 0.000 3.899 198 G CA -0.593 44.383 45.100 -0.206 0.000 0.435 198 G HN 0.542 nan 8.290 nan 0.000 0.310 199 S N 2.315 117.988 115.700 -0.045 0.000 2.328 199 S HA 0.443 4.926 4.470 0.022 0.000 0.204 199 S C -1.260 173.498 174.600 0.264 0.000 1.475 199 S CA -1.026 57.254 58.200 0.133 0.000 1.148 199 S CB 2.002 65.351 63.200 0.249 0.000 1.077 199 S HN 0.386 nan 8.310 nan 0.000 0.479 200 P HA -0.115 nan 4.420 nan 0.000 0.199 200 P C 1.745 179.251 177.300 0.343 0.000 1.169 200 P CA 1.009 64.376 63.100 0.445 0.000 0.900 200 P CB 0.069 31.926 31.700 0.263 0.000 0.733 201 E N 1.070 121.345 120.200 0.126 0.000 2.047 201 E HA -0.207 4.156 4.350 0.022 0.000 0.191 201 E C 1.768 178.380 176.600 0.021 0.000 0.987 201 E CA 1.363 57.763 56.400 -0.000 0.000 0.799 201 E CB -1.309 28.392 29.700 0.002 0.000 0.752 201 E HN 0.382 nan 8.360 nan 0.000 0.449 202 E N 1.802 122.044 120.200 0.070 0.000 2.130 202 E HA -0.162 4.201 4.350 0.022 0.000 0.196 202 E C 2.313 178.966 176.600 0.087 0.000 0.998 202 E CA 1.528 57.969 56.400 0.068 0.000 0.806 202 E CB -0.806 28.941 29.700 0.077 0.000 0.738 202 E HN 0.247 nan 8.360 nan 0.000 0.459 203 V N 1.251 121.263 119.914 0.164 0.000 2.407 203 V HA -0.172 3.961 4.120 0.022 0.000 0.245 203 V C 2.502 178.687 176.094 0.152 0.000 1.041 203 V CA 1.309 63.733 62.300 0.206 0.000 1.040 203 V CB -0.488 31.570 31.823 0.392 0.000 0.671 203 V HN 0.183 nan 8.190 nan 0.000 0.455 204 L N 1.340 122.585 121.223 0.036 0.000 2.349 204 L HA -0.168 4.185 4.340 0.022 0.000 0.220 204 L C 1.773 178.557 176.870 -0.144 0.000 1.130 204 L CA 2.469 57.140 54.840 -0.281 0.000 0.791 204 L CB -0.691 40.928 42.059 -0.734 0.000 0.918 204 L HN 0.603 nan 8.230 nan 0.000 0.444 205 D N -1.806 118.556 120.400 -0.063 0.000 2.360 205 D HA -0.033 4.621 4.640 0.022 0.000 0.210 205 D C 1.687 177.983 176.300 -0.007 0.000 1.047 205 D CA 0.445 54.420 54.000 -0.041 0.000 0.854 205 D CB 0.131 40.913 40.800 -0.030 0.000 0.936 205 D HN 0.316 nan 8.370 nan 0.000 0.514 206 R N -0.791 119.718 120.500 0.014 0.000 2.437 206 R HA 0.246 4.600 4.340 0.022 0.000 0.257 206 R C 0.061 176.385 176.300 0.039 0.000 0.927 206 R CA 0.011 56.127 56.100 0.026 0.000 1.078 206 R CB 1.061 31.379 30.300 0.030 0.000 1.161 206 R HN 0.037 nan 8.270 nan 0.000 0.529 207 T N 0.397 114.982 114.554 0.052 0.000 2.812 207 T HA 0.148 4.511 4.350 0.022 0.000 0.294 207 T C -1.490 173.260 174.700 0.083 0.000 1.159 207 T CA -0.911 61.240 62.100 0.084 0.000 1.008 207 T CB 1.582 70.532 68.868 0.135 0.000 1.289 207 T HN 0.144 nan 8.240 nan 0.000 0.514 208 D N 1.184 121.655 120.400 0.117 0.000 2.398 208 D HA 0.135 4.789 4.640 0.022 0.000 0.247 208 D C 1.272 177.635 176.300 0.106 0.000 1.227 208 D CA -0.551 53.520 54.000 0.118 0.000 0.980 208 D CB 0.897 41.817 40.800 0.200 0.000 1.106 208 D HN 0.436 nan 8.370 nan 0.000 0.493 209 I N -0.270 120.280 120.570 -0.034 0.000 2.830 209 I HA -0.220 3.964 4.170 0.022 0.000 0.263 209 I C 1.868 177.900 176.117 -0.142 0.000 1.230 209 I CA 0.935 62.152 61.300 -0.139 0.000 1.480 209 I CB -0.182 37.632 38.000 -0.311 0.000 1.095 209 I HN 0.320 nan 8.210 nan 0.000 0.455 210 H N -1.317 117.872 119.070 0.198 0.000 2.497 210 H HA 0.106 4.675 4.556 0.021 0.000 0.282 210 H C 1.947 177.440 175.328 0.275 0.000 1.003 210 H CA 1.355 57.532 56.048 0.216 0.000 1.307 210 H CB -0.338 29.499 29.762 0.124 0.000 1.437 210 H HN 0.291 nan 8.280 nan 0.000 0.544 211 T N 1.442 116.212 114.554 0.360 0.000 2.851 211 T HA -0.099 4.264 4.350 0.022 0.000 0.262 211 T C 1.767 176.735 174.700 0.447 0.000 1.043 211 T CA 0.603 62.928 62.100 0.374 0.000 1.140 211 T CB -0.395 68.648 68.868 0.293 0.000 0.872 211 T HN 0.171 nan 8.240 nan 0.000 0.446 212 F N 1.779 121.878 119.950 0.249 0.000 2.134 212 F HA -0.144 4.395 4.527 0.021 0.000 0.299 212 F C 2.345 178.310 175.800 0.275 0.000 1.097 212 F CA 1.793 59.946 58.000 0.254 0.000 1.264 212 F CB -0.412 38.688 39.000 0.167 0.000 1.001 212 F HN 0.289 nan 8.300 nan 0.000 0.479 213 H N -0.022 119.194 119.070 0.244 0.000 2.457 213 H HA -0.003 4.567 4.556 0.023 0.000 0.294 213 H C 2.224 177.665 175.328 0.189 0.000 1.064 213 H CA 1.606 57.727 56.048 0.121 0.000 1.330 213 H CB -0.089 29.745 29.762 0.120 0.000 1.395 213 H HN 0.104 nan 8.280 nan 0.000 0.541 214 R N -0.913 119.688 120.500 0.168 0.000 2.119 214 R HA -0.075 4.279 4.340 0.022 0.000 0.222 214 R C 1.796 178.321 176.300 0.376 0.000 1.088 214 R CA 0.721 57.022 56.100 0.334 0.000 0.984 214 R CB -0.417 30.170 30.300 0.479 0.000 0.884 214 R HN 0.334 nan 8.270 nan 0.000 0.447 215 F N 1.041 120.890 119.950 -0.167 0.000 2.102 215 F HA -0.251 4.290 4.527 0.023 0.000 0.298 215 F C 2.165 177.717 175.800 -0.414 0.000 1.105 215 F CA 1.006 58.531 58.000 -0.792 0.000 1.239 215 F CB -0.979 37.569 39.000 -0.753 0.000 0.991 215 F HN -0.027 nan 8.300 nan 0.000 0.474 216 Y N 1.263 121.251 120.300 -0.520 0.000 2.165 216 Y HA -0.276 4.287 4.550 0.022 0.000 0.286 216 Y C 2.512 178.200 175.900 -0.353 0.000 1.155 216 Y CA 2.405 60.187 58.100 -0.531 0.000 1.164 216 Y CB -0.747 37.436 38.460 -0.461 0.000 0.978 216 Y HN 0.233 nan 8.280 nan 0.000 0.513 217 Q N -1.530 118.267 119.800 -0.004 0.000 2.167 217 Q HA -0.232 4.121 4.340 0.022 0.000 0.202 217 Q C 1.992 177.922 176.000 -0.117 0.000 0.970 217 Q CA 1.707 57.508 55.803 -0.004 0.000 0.855 217 Q CB -0.428 28.378 28.738 0.112 0.000 0.911 217 Q HN 0.710 nan 8.270 nan 0.000 0.438 218 Y N 1.070 121.267 120.300 -0.172 0.000 2.153 218 Y HA -0.169 4.396 4.550 0.026 0.000 0.289 218 Y C 1.833 177.597 175.900 -0.227 0.000 1.127 218 Y CA 1.163 59.165 58.100 -0.163 0.000 1.131 218 Y CB -0.347 38.128 38.460 0.025 0.000 0.995 218 Y HN -0.028 nan 8.280 nan 0.000 0.505 219 L N 0.091 120.970 121.223 -0.573 0.000 2.013 219 L HA -0.303 4.050 4.340 0.022 0.000 0.212 219 L C 2.805 179.317 176.870 -0.596 0.000 1.073 219 L CA 1.454 55.888 54.840 -0.676 0.000 0.753 219 L CB -1.132 40.482 42.059 -0.742 0.000 0.890 219 L HN 0.407 nan 8.230 nan 0.000 0.432 220 A N -0.494 121.986 122.820 -0.567 0.000 1.883 220 A HA -0.318 4.016 4.320 0.022 0.000 0.217 220 A C 2.118 179.524 177.584 -0.295 0.000 1.186 220 A CA 2.174 53.950 52.037 -0.436 0.000 0.624 220 A CB -0.898 17.857 19.000 -0.409 0.000 0.822 220 A HN 0.587 nan 8.150 nan 0.000 0.444 221 H N 0.343 119.193 119.070 -0.367 0.000 2.395 221 H HA -0.068 4.500 4.556 0.020 0.000 0.299 221 H C 2.352 177.500 175.328 -0.301 0.000 1.070 221 H CA 2.098 57.971 56.048 -0.291 0.000 1.356 221 H CB -0.110 29.480 29.762 -0.287 0.000 1.401 221 H HN 0.519 nan 8.280 nan 0.000 0.524 222 S N 0.621 115.981 115.700 -0.567 0.000 2.368 222 S HA -0.209 4.274 4.470 0.022 0.000 0.224 222 S C 2.064 176.477 174.600 -0.312 0.000 1.029 222 S CA 1.218 59.104 58.200 -0.523 0.000 0.988 222 S CB -0.351 62.407 63.200 -0.736 0.000 0.838 222 S HN 0.748 nan 8.310 nan 0.000 0.462 223 K N 0.339 120.547 120.400 -0.320 0.000 2.283 223 K HA -0.088 4.245 4.320 0.022 0.000 0.202 223 K C 2.208 178.738 176.600 -0.117 0.000 1.048 223 K CA 1.410 57.578 56.287 -0.199 0.000 0.948 223 K CB -0.241 32.117 32.500 -0.238 0.000 0.742 223 K HN 0.417 nan 8.250 nan 0.000 0.458 224 Q N 1.406 121.089 119.800 -0.194 0.000 2.137 224 Q HA -0.007 4.346 4.340 0.022 0.000 0.198 224 Q C 1.954 177.871 176.000 -0.137 0.000 0.960 224 Q CA 1.202 56.912 55.803 -0.154 0.000 0.847 224 Q CB 0.026 28.654 28.738 -0.185 0.000 0.915 224 Q HN 0.200 nan 8.270 nan 0.000 0.448 225 V N 0.297 120.085 119.914 -0.209 0.000 2.358 225 V HA -0.173 3.961 4.120 0.022 0.000 0.246 225 V C 1.901 177.975 176.094 -0.034 0.000 1.047 225 V CA 1.645 63.870 62.300 -0.123 0.000 1.035 225 V CB -0.654 31.095 31.823 -0.123 0.000 0.658 225 V HN 0.331 nan 8.190 nan 0.000 0.452 226 F N 1.481 121.349 119.950 -0.137 0.000 2.095 226 F HA -0.241 4.297 4.527 0.019 0.000 0.298 226 F C 2.709 178.454 175.800 -0.091 0.000 1.104 226 F CA 2.399 60.333 58.000 -0.111 0.000 1.232 226 F CB -0.308 38.629 39.000 -0.104 0.000 0.987 226 F HN 0.104 nan 8.300 nan 0.000 0.475 227 R N 0.761 121.342 120.500 0.134 0.000 2.237 227 R HA -0.152 4.201 4.340 0.022 0.000 0.219 227 R C 1.586 177.904 176.300 0.030 0.000 1.080 227 R CA 1.795 57.962 56.100 0.111 0.000 0.995 227 R CB -0.734 29.612 30.300 0.076 0.000 0.875 227 R HN 0.552 nan 8.270 nan 0.000 0.462 228 E N -0.576 119.600 120.200 -0.039 0.000 2.526 228 E HA 0.145 4.508 4.350 0.022 0.000 0.208 228 E C 0.651 177.184 176.600 -0.112 0.000 0.997 228 E CA 0.380 56.744 56.400 -0.059 0.000 0.961 228 E CB 0.847 30.514 29.700 -0.055 0.000 1.030 228 E HN 0.382 nan 8.360 nan 0.000 0.483 229 A N 0.569 123.280 122.820 -0.181 0.000 2.480 229 A HA 0.566 4.899 4.320 0.022 0.000 0.191 229 A C 0.930 178.308 177.584 -0.343 0.000 1.503 229 A CA 0.287 52.183 52.037 -0.235 0.000 1.110 229 A CB 0.353 19.212 19.000 -0.234 0.000 1.401 229 A HN 0.253 nan 8.150 nan 0.000 0.533 230 A N 0.995 123.471 122.820 -0.573 0.000 2.565 230 A HA 0.431 4.764 4.320 0.022 0.000 0.237 230 A C 0.248 177.428 177.584 -0.672 0.000 1.053 230 A CA 0.404 51.901 52.037 -0.900 0.000 0.755 230 A CB -0.185 17.840 19.000 -1.624 0.000 0.980 230 A HN 0.629 nan 8.150 nan 0.000 0.506 231 Q N 1.787 121.347 119.800 -0.401 0.000 2.306 231 Q HA 0.374 4.727 4.340 0.022 0.000 0.269 231 Q C -0.605 175.358 176.000 -0.061 0.000 1.053 231 Q CA -1.157 54.549 55.803 -0.161 0.000 0.879 231 Q CB 0.876 29.555 28.738 -0.099 0.000 1.344 231 Q HN 0.772 nan 8.270 nan 0.000 0.464 232 N N 1.404 120.111 118.700 0.012 0.000 2.518 232 N HA 0.042 4.795 4.740 0.022 0.000 0.266 232 N C -1.979 173.496 175.510 -0.058 0.000 1.196 232 N CA -0.974 52.080 53.050 0.007 0.000 0.947 232 N CB 0.584 39.076 38.487 0.010 0.000 1.098 232 N HN 0.378 nan 8.380 nan 0.000 0.450 233 P HA -0.143 nan 4.420 nan 0.000 0.221 233 P C 1.021 178.238 177.300 -0.139 0.000 1.145 233 P CA 1.217 64.172 63.100 -0.241 0.000 0.795 233 P CB 0.258 31.533 31.700 -0.710 0.000 0.775 234 E N -0.028 120.122 120.200 -0.084 0.000 2.208 234 E HA -0.159 4.204 4.350 0.022 0.000 0.193 234 E C 1.833 178.434 176.600 0.001 0.000 0.988 234 E CA 0.795 57.188 56.400 -0.012 0.000 0.828 234 E CB -0.713 28.996 29.700 0.015 0.000 0.763 234 E HN 0.399 nan 8.360 nan 0.000 0.478 235 E N 0.960 121.158 120.200 -0.004 0.000 2.072 235 E HA -0.087 4.276 4.350 0.022 0.000 0.190 235 E C 2.210 178.829 176.600 0.031 0.000 0.982 235 E CA 0.746 57.153 56.400 0.010 0.000 0.803 235 E CB 0.325 30.026 29.700 0.002 0.000 0.755 235 E HN 0.065 nan 8.360 nan 0.000 0.453 236 V N 1.017 120.952 119.914 0.035 0.000 2.323 236 V HA -0.188 3.945 4.120 0.022 0.000 0.244 236 V C 2.347 178.554 176.094 0.189 0.000 1.041 236 V CA 1.660 64.019 62.300 0.098 0.000 1.025 236 V CB -0.568 31.308 31.823 0.090 0.000 0.656 236 V HN 0.301 nan 8.190 nan 0.000 0.451 237 A N -0.300 122.573 122.820 0.089 0.000 2.070 237 A HA -0.229 4.104 4.320 0.022 0.000 0.220 237 A C 2.106 179.744 177.584 0.091 0.000 1.159 237 A CA 1.924 53.985 52.037 0.040 0.000 0.656 237 A CB -0.406 18.562 19.000 -0.053 0.000 0.800 237 A HN 0.537 nan 8.150 nan 0.000 0.453 238 E N -0.486 119.758 120.200 0.074 0.000 2.299 238 E HA -0.005 4.358 4.350 0.022 0.000 0.193 238 E C 1.671 178.297 176.600 0.044 0.000 0.998 238 E CA 0.831 57.258 56.400 0.046 0.000 0.851 238 E CB -0.161 29.554 29.700 0.026 0.000 0.795 238 E HN 0.288 nan 8.360 nan 0.000 0.492 239 V N 0.247 120.202 119.914 0.068 0.000 2.453 239 V HA -0.177 3.956 4.120 0.022 0.000 0.247 239 V C 1.707 177.728 176.094 -0.121 0.000 1.048 239 V CA 1.381 63.661 62.300 -0.033 0.000 1.049 239 V CB -0.607 31.194 31.823 -0.037 0.000 0.672 239 V HN 0.249 nan 8.190 nan 0.000 0.457 240 F N -0.691 119.168 119.950 -0.152 0.000 2.161 240 F HA -0.160 4.379 4.527 0.019 0.000 0.300 240 F C 2.208 177.890 175.800 -0.197 0.000 1.089 240 F CA 1.267 59.161 58.000 -0.176 0.000 1.282 240 F CB -0.382 38.538 39.000 -0.133 0.000 1.010 240 F HN 0.065 nan 8.300 nan 0.000 0.485 241 L N -0.564 120.681 121.223 0.037 0.000 2.109 241 L HA -0.150 4.203 4.340 0.022 0.000 0.207 241 L C 2.314 179.146 176.870 -0.063 0.000 1.086 241 L CA 1.714 56.541 54.840 -0.023 0.000 0.760 241 L CB -1.620 40.434 42.059 -0.008 0.000 0.910 241 L HN 0.153 nan 8.230 nan 0.000 0.437 242 T N 0.047 114.532 114.554 -0.116 0.000 2.737 242 T HA -0.116 4.247 4.350 0.022 0.000 0.265 242 T C 1.935 176.456 174.700 -0.299 0.000 1.038 242 T CA 1.332 63.336 62.100 -0.159 0.000 1.144 242 T CB -0.046 68.728 68.868 -0.156 0.000 0.866 242 T HN 0.421 nan 8.240 nan 0.000 0.434 243 A N 1.097 123.582 122.820 -0.558 0.000 1.902 243 A HA -0.005 4.328 4.320 0.022 0.000 0.217 243 A C 2.176 179.601 177.584 -0.266 0.000 1.181 243 A CA 1.150 52.741 52.037 -0.742 0.000 0.623 243 A CB -0.806 17.654 19.000 -0.900 0.000 0.818 243 A HN 0.393 nan 8.150 nan 0.000 0.443 244 L N -0.671 120.458 121.223 -0.156 0.000 2.191 244 L HA -0.055 4.298 4.340 0.022 0.000 0.212 244 L C 2.235 179.105 176.870 -0.001 0.000 1.103 244 L CA 1.698 56.515 54.840 -0.039 0.000 0.769 244 L CB -0.322 41.734 42.059 -0.005 0.000 0.908 244 L HN 0.341 nan 8.230 nan 0.000 0.438 245 R N -1.180 119.308 120.500 -0.020 0.000 2.365 245 R HA 0.356 4.709 4.340 0.022 0.000 0.223 245 R C 0.677 176.968 176.300 -0.015 0.000 0.899 245 R CA 0.337 56.441 56.100 0.007 0.000 1.059 245 R CB 0.151 30.467 30.300 0.027 0.000 1.086 245 R HN 0.264 nan 8.270 nan 0.000 0.522 246 A N 2.751 125.551 122.820 -0.035 0.000 2.520 246 A HA 0.135 4.469 4.320 0.022 0.000 0.245 246 A C -1.404 176.151 177.584 -0.047 0.000 1.072 246 A CA -1.070 50.959 52.037 -0.013 0.000 0.761 246 A CB 0.174 19.199 19.000 0.042 0.000 1.004 246 A HN 0.012 nan 8.150 nan 0.000 0.499 247 P HA -0.099 nan 4.420 nan 0.000 0.216 247 P C 0.153 177.385 177.300 -0.113 0.000 1.153 247 P CA 1.388 64.458 63.100 -0.051 0.000 0.848 247 P CB 0.214 31.905 31.700 -0.015 0.000 0.787 248 K N 0.643 120.994 120.400 -0.081 0.000 2.592 248 K HA 0.307 4.640 4.320 0.022 0.000 0.212 248 K C -2.385 174.184 176.600 -0.051 0.000 1.013 248 K CA -1.760 54.473 56.287 -0.091 0.000 1.034 248 K CB 1.343 33.840 32.500 -0.005 0.000 1.292 248 K HN 0.112 nan 8.250 nan 0.000 0.521 249 P HA -0.002 nan 4.420 nan 0.000 0.269 249 P C 0.006 177.344 177.300 0.064 0.000 1.215 249 P CA -0.101 63.044 63.100 0.076 0.000 0.780 249 P CB 0.696 32.444 31.700 0.079 0.000 0.898 250 T N -0.742 113.809 114.554 -0.004 0.000 2.810 250 T HA 0.191 4.554 4.350 0.022 0.000 0.277 250 T C 1.073 175.696 174.700 -0.128 0.000 0.973 250 T CA -0.734 61.281 62.100 -0.142 0.000 0.949 250 T CB 0.444 69.117 68.868 -0.326 0.000 1.075 250 T HN 0.236 nan 8.240 nan 0.000 0.537 251 L N -0.755 120.390 121.223 -0.130 0.000 2.240 251 L HA 0.388 4.741 4.340 0.022 0.000 0.211 251 L C 1.018 177.784 176.870 -0.173 0.000 1.106 251 L CA 1.209 55.991 54.840 -0.097 0.000 0.793 251 L CB -0.302 41.715 42.059 -0.069 0.000 0.927 251 L HN 0.568 nan 8.230 nan 0.000 0.446 252 R N -1.186 119.126 120.500 -0.313 0.000 2.575 252 R HA 0.423 4.776 4.340 0.022 0.000 0.293 252 R C -1.790 174.113 176.300 -0.662 0.000 0.983 252 R CA -0.566 55.269 56.100 -0.443 0.000 0.887 252 R CB 1.459 31.489 30.300 -0.449 0.000 1.184 252 R HN -0.043 nan 8.270 nan 0.000 0.445 253 Y N 2.932 122.957 120.300 -0.458 0.000 2.350 253 Y HA 0.413 4.975 4.550 0.020 0.000 0.338 253 Y C -0.774 174.850 175.900 -0.460 0.000 0.961 253 Y CA -0.592 57.318 58.100 -0.317 0.000 1.100 253 Y CB 1.381 39.701 38.460 -0.234 0.000 1.179 253 Y HN 0.411 nan 8.280 nan 0.000 0.454 254 F N 1.133 121.110 119.950 0.046 0.000 2.404 254 F HA 0.229 4.770 4.527 0.023 0.000 0.354 254 F C 1.432 177.254 175.800 0.037 0.000 1.122 254 F CA -0.864 57.151 58.000 0.025 0.000 1.080 254 F CB 1.600 40.605 39.000 0.007 0.000 1.131 254 F HN 0.575 nan 8.300 nan 0.000 0.471 255 T N -2.003 112.642 114.554 0.152 0.000 2.962 255 T HA -0.030 4.333 4.350 0.022 0.000 0.270 255 T C 0.711 175.468 174.700 0.095 0.000 1.088 255 T CA 1.184 63.343 62.100 0.099 0.000 1.127 255 T CB -0.139 68.769 68.868 0.066 0.000 0.883 255 T HN 0.585 nan 8.240 nan 0.000 0.493 256 T N 0.722 115.353 114.554 0.129 0.000 2.894 256 T HA 0.388 4.751 4.350 0.022 0.000 0.309 256 T C -0.298 174.436 174.700 0.056 0.000 1.208 256 T CA -0.630 61.505 62.100 0.057 0.000 1.016 256 T CB 2.012 70.875 68.868 -0.008 0.000 1.192 256 T HN 0.185 nan 8.240 nan 0.000 0.491 257 E N 3.112 123.297 120.200 -0.025 0.000 2.481 257 E HA 0.115 4.478 4.350 0.022 0.000 0.198 257 E C 1.629 178.168 176.600 -0.102 0.000 1.027 257 E CA -0.258 56.098 56.400 -0.074 0.000 0.900 257 E CB -0.074 29.578 29.700 -0.080 0.000 0.993 257 E HN 0.637 nan 8.360 nan 0.000 0.482 258 R N 0.301 120.706 120.500 -0.157 0.000 2.083 258 R HA -0.075 4.278 4.340 0.022 0.000 0.237 258 R C 0.919 177.050 176.300 -0.282 0.000 1.137 258 R CA 1.439 57.362 56.100 -0.295 0.000 0.951 258 R CB -0.168 29.821 30.300 -0.518 0.000 0.851 258 R HN 0.096 nan 8.270 nan 0.000 0.434 259 F N 0.510 120.461 119.950 0.002 0.000 2.797 259 F HA 0.077 4.621 4.527 0.029 0.000 0.302 259 F C 1.767 177.566 175.800 -0.003 0.000 1.130 259 F CA 0.036 58.051 58.000 0.024 0.000 1.387 259 F CB 0.042 39.077 39.000 0.059 0.000 1.107 259 F HN 0.010 nan 8.300 nan 0.000 0.577 260 L N 1.162 122.424 121.223 0.064 0.000 2.083 260 L HA -0.128 4.225 4.340 0.022 0.000 0.209 260 L C -0.016 176.853 176.870 -0.002 0.000 1.083 260 L CA 1.649 56.461 54.840 -0.046 0.000 0.752 260 L CB -2.250 39.708 42.059 -0.168 0.000 0.899 260 L HN 0.093 nan 8.230 nan 0.000 0.433 261 P HA -0.215 nan 4.420 nan 0.000 0.214 261 P C 2.129 179.477 177.300 0.081 0.000 1.163 261 P CA 1.419 64.540 63.100 0.035 0.000 0.883 261 P CB 0.028 31.748 31.700 0.033 0.000 0.788 262 L N -1.458 119.851 121.223 0.143 0.000 2.083 262 L HA -0.162 4.191 4.340 0.022 0.000 0.209 262 L C 2.690 179.669 176.870 0.181 0.000 1.083 262 L CA 0.889 55.849 54.840 0.200 0.000 0.752 262 L CB -0.741 41.487 42.059 0.282 0.000 0.899 262 L HN -0.064 nan 8.230 nan 0.000 0.433 263 L N -0.508 120.786 121.223 0.117 0.000 2.093 263 L HA -0.194 4.159 4.340 0.022 0.000 0.208 263 L C 2.610 179.497 176.870 0.028 0.000 1.085 263 L CA 1.407 56.277 54.840 0.050 0.000 0.755 263 L CB -0.370 41.702 42.059 0.022 0.000 0.904 263 L HN 0.076 nan 8.230 nan 0.000 0.435 264 R N 0.098 120.614 120.500 0.027 0.000 2.082 264 R HA -0.210 4.143 4.340 0.022 0.000 0.234 264 R C 2.372 178.696 176.300 0.039 0.000 1.136 264 R CA 2.438 58.547 56.100 0.015 0.000 0.935 264 R CB -0.662 29.641 30.300 0.005 0.000 0.842 264 R HN 0.588 nan 8.270 nan 0.000 0.430 265 M N -0.698 118.944 119.600 0.069 0.000 2.446 265 M HA -0.080 4.413 4.480 0.022 0.000 0.263 265 M C 1.897 178.263 176.300 0.110 0.000 1.066 265 M CA 1.755 57.107 55.300 0.087 0.000 1.087 265 M CB -0.160 32.504 32.600 0.106 0.000 1.406 265 M HN 0.021 nan 8.290 nan 0.000 0.459 266 R N 0.925 121.487 120.500 0.104 0.000 2.240 266 R HA 0.146 4.499 4.340 0.022 0.000 0.203 266 R C 1.398 177.710 176.300 0.021 0.000 1.011 266 R CA 0.564 56.703 56.100 0.065 0.000 1.007 266 R CB 0.034 30.283 30.300 -0.085 0.000 0.911 266 R HN 0.550 nan 8.270 nan 0.000 0.468 267 L N -0.239 120.996 121.223 0.020 0.000 2.554 267 L HA 0.130 4.483 4.340 0.022 0.000 0.225 267 L C 0.876 177.757 176.870 0.018 0.000 1.104 267 L CA -0.008 54.837 54.840 0.010 0.000 0.866 267 L CB 0.220 42.279 42.059 -0.000 0.000 1.047 267 L HN 0.019 nan 8.230 nan 0.000 0.468 268 D N -0.102 120.315 120.400 0.029 0.000 2.213 268 D HA -0.070 4.583 4.640 0.022 0.000 0.205 268 D C 0.444 176.763 176.300 0.031 0.000 0.961 268 D CA 1.065 55.082 54.000 0.028 0.000 0.853 268 D CB 0.238 41.058 40.800 0.033 0.000 0.967 268 D HN 0.095 nan 8.370 nan 0.000 0.496 269 D N -0.657 119.768 120.400 0.042 0.000 2.408 269 D HA 0.195 4.848 4.640 0.022 0.000 0.261 269 D C -2.084 174.242 176.300 0.043 0.000 1.190 269 D CA -2.051 51.975 54.000 0.043 0.000 0.910 269 D CB 1.593 42.425 40.800 0.054 0.000 1.097 269 D HN -0.201 nan 8.370 nan 0.000 0.522 270 P HA -0.113 nan 4.420 nan 0.000 0.223 270 P C 1.236 178.552 177.300 0.027 0.000 1.144 270 P CA 0.757 63.872 63.100 0.025 0.000 0.783 270 P CB 0.178 31.889 31.700 0.018 0.000 0.771 271 S N -1.504 114.213 115.700 0.030 0.000 2.481 271 S HA 0.104 4.587 4.470 0.022 0.000 0.231 271 S C 1.854 176.478 174.600 0.040 0.000 0.996 271 S CA 0.845 59.061 58.200 0.028 0.000 0.942 271 S CB -1.397 61.817 63.200 0.023 0.000 0.768 271 S HN 0.289 nan 8.310 nan 0.000 0.520 272 G N 0.748 109.585 108.800 0.061 0.000 2.179 272 G HA2 -0.342 3.631 3.960 0.022 0.000 0.260 272 G HA3 -0.342 3.631 3.960 0.022 0.000 0.260 272 G C 1.026 175.998 174.900 0.119 0.000 0.977 272 G CA 0.745 45.906 45.100 0.101 0.000 0.641 272 G HN 0.996 nan 8.290 nan 0.000 0.533 273 S N 0.372 116.117 115.700 0.076 0.000 2.387 273 S HA -0.074 4.409 4.470 0.022 0.000 0.226 273 S C 1.945 176.582 174.600 0.062 0.000 1.026 273 S CA 1.355 59.589 58.200 0.056 0.000 0.972 273 S CB -0.238 62.980 63.200 0.030 0.000 0.814 273 S HN 0.419 nan 8.310 nan 0.000 0.477 274 N N 1.133 119.880 118.700 0.078 0.000 2.084 274 N HA -0.066 4.688 4.740 0.022 0.000 0.190 274 N C 1.450 177.016 175.510 0.093 0.000 1.030 274 N CA 1.401 54.496 53.050 0.075 0.000 0.849 274 N CB -0.707 37.829 38.487 0.081 0.000 1.012 274 N HN 0.578 nan 8.380 nan 0.000 0.423 275 Y N 1.479 121.807 120.300 0.046 0.000 2.145 275 Y HA -0.144 4.421 4.550 0.026 0.000 0.286 275 Y C 2.159 178.101 175.900 0.070 0.000 1.145 275 Y CA 1.188 59.323 58.100 0.059 0.000 1.148 275 Y CB -0.542 37.955 38.460 0.061 0.000 0.981 275 Y HN -0.174 nan 8.280 nan 0.000 0.507 276 V N 0.423 120.330 119.914 -0.011 0.000 2.392 276 V HA -0.367 3.766 4.120 0.022 0.000 0.249 276 V C 2.546 178.597 176.094 -0.073 0.000 1.059 276 V CA 2.597 64.859 62.300 -0.063 0.000 1.051 276 V CB -1.463 30.388 31.823 0.047 0.000 0.658 276 V HN 0.744 nan 8.190 nan 0.000 0.455 277 T N -1.555 112.975 114.554 -0.041 0.000 2.809 277 T HA -0.020 4.343 4.350 0.022 0.000 0.260 277 T C 2.000 176.702 174.700 0.003 0.000 1.039 277 T CA 1.236 63.334 62.100 -0.004 0.000 1.141 277 T CB -0.456 68.410 68.868 -0.002 0.000 0.869 277 T HN 0.434 nan 8.240 nan 0.000 0.437 278 A N 1.899 124.688 122.820 -0.052 0.000 1.873 278 A HA -0.049 4.284 4.320 0.022 0.000 0.218 278 A C 2.437 179.961 177.584 -0.100 0.000 1.193 278 A CA 2.404 54.409 52.037 -0.053 0.000 0.629 278 A CB -0.974 18.001 19.000 -0.042 0.000 0.826 278 A HN 0.511 nan 8.150 nan 0.000 0.447 279 M N -1.063 118.371 119.600 -0.278 0.000 2.296 279 M HA -0.112 4.381 4.480 0.022 0.000 0.265 279 M C 1.890 178.144 176.300 -0.076 0.000 1.064 279 M CA 1.939 57.079 55.300 -0.267 0.000 1.109 279 M CB -0.744 31.493 32.600 -0.604 0.000 1.396 279 M HN 0.641 nan 8.290 nan 0.000 0.430 280 H N -0.345 118.700 119.070 -0.042 0.000 2.423 280 H HA -0.035 4.533 4.556 0.020 0.000 0.297 280 H C 1.514 176.962 175.328 0.200 0.000 1.075 280 H CA 1.253 57.407 56.048 0.177 0.000 1.342 280 H CB 0.303 30.140 29.762 0.125 0.000 1.395 280 H HN 0.215 nan 8.280 nan 0.000 0.530 281 R N 0.878 121.449 120.500 0.118 0.000 2.093 281 R HA -0.061 4.292 4.340 0.022 0.000 0.224 281 R C 2.007 178.258 176.300 -0.082 0.000 1.101 281 R CA 0.850 56.987 56.100 0.062 0.000 0.979 281 R CB -0.635 29.710 30.300 0.076 0.000 0.877 281 R HN 0.554 nan 8.270 nan 0.000 0.441 282 E N 0.951 121.073 120.200 -0.130 0.000 2.485 282 E HA -0.017 4.346 4.350 0.022 0.000 0.194 282 E C 0.157 176.372 176.600 -0.642 0.000 1.098 282 E CA 0.241 56.510 56.400 -0.218 0.000 0.878 282 E CB 0.355 30.015 29.700 -0.066 0.000 0.939 282 E HN -0.005 nan 8.360 nan 0.000 0.503 283 V N -0.093 119.424 119.914 -0.663 0.000 3.380 283 V HA 0.243 4.376 4.120 0.022 0.000 0.277 283 V C -0.443 174.978 176.094 -1.121 0.000 1.590 283 V CA -0.061 61.618 62.300 -1.036 0.000 1.019 283 V CB 0.180 31.475 31.823 -0.880 0.000 0.828 283 V HN 0.111 nan 8.190 nan 0.000 0.427 284 F N 0.000 119.769 119.950 -0.301 0.000 2.286 284 F HA 0.000 4.538 4.527 0.019 0.000 0.279 284 F CA 0.000 57.873 58.000 -0.212 0.000 1.383 284 F CB 0.000 38.759 39.000 -0.401 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574