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 3nbq_1_B DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLS 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.296 176.300 -0.007 0.000 2.045 16 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 16 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 17 C N 4.696 123.988 119.300 -0.013 0.000 2.335 17 C HA 0.664 5.074 4.460 -0.084 0.000 0.318 17 C C -2.460 172.523 174.990 -0.011 0.000 1.150 17 C CA -1.554 57.457 59.018 -0.012 0.000 1.466 17 C CB 0.559 28.288 27.740 -0.019 0.000 2.024 17 C HN 0.072 nan 8.230 nan 0.000 0.429 18 P HA 0.146 nan 4.420 nan 0.000 0.275 18 P C -0.223 177.089 177.300 0.021 0.000 1.227 18 P CA 0.281 63.389 63.100 0.014 0.000 0.781 18 P CB 0.893 32.611 31.700 0.029 0.000 0.906 19 V N 4.534 124.465 119.914 0.029 0.000 2.540 19 V HA 0.008 4.078 4.120 -0.084 0.000 0.297 19 V C 1.322 177.480 176.094 0.108 0.000 1.024 19 V CA 0.462 62.784 62.300 0.036 0.000 1.105 19 V CB -0.823 31.023 31.823 0.038 0.000 0.938 19 V HN 0.669 nan 8.190 nan 0.000 0.482 20 R N 5.107 125.622 120.500 0.024 0.000 2.807 20 R HA 0.800 5.089 4.340 -0.084 0.000 0.276 20 R C -1.421 174.769 176.300 -0.183 0.000 0.979 20 R CA -1.019 55.066 56.100 -0.024 0.000 0.928 20 R CB 1.594 31.879 30.300 -0.025 0.000 1.191 20 R HN 0.494 nan 8.270 nan 0.000 0.471 21 L N 2.251 123.246 121.223 -0.380 0.000 2.375 21 L HA 0.441 4.730 4.340 -0.084 0.000 0.268 21 L C 0.114 176.849 176.870 -0.225 0.000 1.058 21 L CA -1.090 53.533 54.840 -0.362 0.000 0.803 21 L CB 1.274 42.995 42.059 -0.564 0.000 1.212 21 L HN 0.518 nan 8.230 nan 0.000 0.451 22 L N 2.811 123.939 121.223 -0.158 0.000 2.825 22 L HA 0.383 4.672 4.340 -0.084 0.000 0.236 22 L C -0.606 176.214 176.870 -0.084 0.000 1.301 22 L CA -0.082 54.696 54.840 -0.103 0.000 0.977 22 L CB 0.001 42.015 42.059 -0.075 0.000 1.300 22 L HN 0.557 nan 8.230 nan 0.000 0.486 23 N N 1.730 120.369 118.700 -0.102 0.000 2.655 23 N HA 0.239 4.929 4.740 -0.084 0.000 0.277 23 N C -2.184 173.282 175.510 -0.073 0.000 1.177 23 N CA -0.958 52.045 53.050 -0.078 0.000 0.882 23 N CB 2.066 40.505 38.487 -0.080 0.000 1.481 23 N HN -0.093 nan 8.380 nan 0.000 0.547 24 P HA 0.126 nan 4.420 nan 0.000 0.242 24 P C -0.024 177.267 177.300 -0.016 0.000 1.197 24 P CA 0.384 63.467 63.100 -0.028 0.000 0.765 24 P CB 0.442 32.131 31.700 -0.020 0.000 0.936 25 N N -0.400 118.289 118.700 -0.018 0.000 2.299 25 N HA 0.081 4.770 4.740 -0.084 0.000 0.187 25 N C 1.441 176.957 175.510 0.010 0.000 1.099 25 N CA 0.083 53.130 53.050 -0.005 0.000 0.867 25 N CB 0.289 38.770 38.487 -0.009 0.000 0.974 25 N HN 0.148 nan 8.380 nan 0.000 0.477 26 I N 1.060 121.635 120.570 0.008 0.000 2.500 26 I HA -0.034 4.085 4.170 -0.084 0.000 0.252 26 I C 2.297 178.468 176.117 0.090 0.000 1.142 26 I CA 0.464 61.794 61.300 0.050 0.000 1.451 26 I CB -1.005 37.004 38.000 0.016 0.000 1.093 26 I HN -0.043 nan 8.210 nan 0.000 0.430 27 A N 1.975 124.838 122.820 0.071 0.000 1.972 27 A HA -0.212 4.057 4.320 -0.084 0.000 0.219 27 A C 2.230 179.853 177.584 0.065 0.000 1.169 27 A CA 1.772 53.861 52.037 0.087 0.000 0.635 27 A CB -0.539 18.503 19.000 0.069 0.000 0.810 27 A HN 0.584 nan 8.150 nan 0.000 0.446 28 K N -1.003 119.424 120.400 0.045 0.000 2.459 28 K HA 0.185 4.455 4.320 -0.084 0.000 0.193 28 K C 0.319 176.938 176.600 0.030 0.000 1.030 28 K CA -0.002 56.304 56.287 0.033 0.000 1.026 28 K CB -0.177 32.336 32.500 0.022 0.000 0.809 28 K HN 0.432 nan 8.250 nan 0.000 0.504 29 M N 1.999 121.623 119.600 0.039 0.000 2.219 29 M HA 0.107 4.536 4.480 -0.084 0.000 0.353 29 M C 0.646 176.958 176.300 0.021 0.000 1.304 29 M CA 0.145 55.464 55.300 0.031 0.000 1.115 29 M CB 1.163 33.790 32.600 0.044 0.000 1.664 29 M HN 0.020 nan 8.290 nan 0.000 0.459 30 K N 1.088 121.495 120.400 0.011 0.000 2.116 30 K HA 0.018 4.288 4.320 -0.084 0.000 0.203 30 K C 0.145 176.739 176.600 -0.009 0.000 1.052 30 K CA 0.877 57.166 56.287 0.004 0.000 0.952 30 K CB 0.332 32.835 32.500 0.006 0.000 0.729 30 K HN 0.563 nan 8.250 nan 0.000 0.446 31 E N 0.297 120.492 120.200 -0.008 0.000 2.416 31 E HA 0.227 4.526 4.350 -0.084 0.000 0.273 31 E C -1.472 175.117 176.600 -0.019 0.000 0.935 31 E CA -0.646 55.740 56.400 -0.022 0.000 0.784 31 E CB 1.770 31.474 29.700 0.006 0.000 1.301 31 E HN -0.106 nan 8.360 nan 0.000 0.454 32 D N 1.131 121.506 120.400 -0.041 0.000 2.620 32 D HA 0.380 4.970 4.640 -0.084 0.000 0.252 32 D C -0.872 175.481 176.300 0.087 0.000 1.207 32 D CA -0.475 53.535 54.000 0.017 0.000 0.884 32 D CB 0.829 41.642 40.800 0.021 0.000 1.262 32 D HN 0.316 nan 8.370 nan 0.000 0.552 33 I N 4.532 125.169 120.570 0.113 0.000 2.301 33 I HA 0.163 4.282 4.170 -0.084 0.000 0.292 33 I C 0.447 176.673 176.117 0.182 0.000 1.046 33 I CA -0.575 60.823 61.300 0.163 0.000 1.282 33 I CB 0.989 39.074 38.000 0.142 0.000 1.409 33 I HN 0.244 nan 8.210 nan 0.000 0.484 34 L N 7.519 128.878 121.223 0.227 0.000 2.384 34 L HA 0.027 4.317 4.340 -0.084 0.000 0.258 34 L C 1.179 178.163 176.870 0.191 0.000 1.266 34 L CA -0.224 54.729 54.840 0.189 0.000 1.162 34 L CB -0.651 41.560 42.059 0.253 0.000 1.375 34 L HN 0.650 nan 8.230 nan 0.000 0.420 35 Y N 1.968 122.279 120.300 0.019 0.000 2.139 35 Y HA -0.348 4.151 4.550 -0.086 0.000 0.282 35 Y C 2.100 177.932 175.900 -0.113 0.000 1.179 35 Y CA 2.183 60.230 58.100 -0.088 0.000 1.161 35 Y CB -0.163 38.158 38.460 -0.232 0.000 0.970 35 Y HN 0.543 nan 8.280 nan 0.000 0.511 36 H N -2.324 116.703 119.070 -0.072 0.000 2.502 36 H HA -0.001 4.505 4.556 -0.083 0.000 0.283 36 H C 1.387 176.835 175.328 0.199 0.000 1.015 36 H CA 1.195 57.196 56.048 -0.078 0.000 1.298 36 H CB -0.170 29.663 29.762 0.117 0.000 1.411 36 H HN 0.269 nan 8.280 nan 0.000 0.556 37 F N 0.202 120.271 119.950 0.197 0.000 2.743 37 F HA 0.091 4.564 4.527 -0.089 0.000 0.297 37 F C 1.039 176.881 175.800 0.069 0.000 1.131 37 F CA 0.231 58.316 58.000 0.142 0.000 1.426 37 F CB -0.493 38.586 39.000 0.132 0.000 1.116 37 F HN 0.104 nan 8.300 nan 0.000 0.583 38 N N 0.917 119.751 118.700 0.223 0.000 2.740 38 N HA -0.234 4.455 4.740 -0.084 0.000 0.248 38 N C -1.120 174.530 175.510 0.234 0.000 1.062 38 N CA 0.367 53.512 53.050 0.159 0.000 0.704 38 N CB -1.433 37.108 38.487 0.089 0.000 0.968 38 N HN 0.275 nan 8.380 nan 0.000 0.547 39 L N -0.467 120.942 121.223 0.310 0.000 2.370 39 L HA 0.662 4.952 4.340 -0.084 0.000 0.266 39 L C 0.078 177.256 176.870 0.514 0.000 1.002 39 L CA -0.712 54.339 54.840 0.352 0.000 0.818 39 L CB 2.336 44.554 42.059 0.266 0.000 1.325 39 L HN 0.046 nan 8.230 nan 0.000 0.418 40 T N -1.621 113.351 114.554 0.698 0.000 2.916 40 T HA 0.172 4.472 4.350 -0.084 0.000 0.298 40 T C 0.871 175.933 174.700 0.604 0.000 1.031 40 T CA -0.341 62.049 62.100 0.485 0.000 0.993 40 T CB 1.847 70.871 68.868 0.260 0.000 1.045 40 T HN 0.803 nan 8.240 nan 0.000 0.454 41 T N -0.455 114.335 114.554 0.392 0.000 2.849 41 T HA -0.171 4.128 4.350 -0.084 0.000 0.270 41 T C 2.192 177.005 174.700 0.189 0.000 1.066 41 T CA 1.662 63.934 62.100 0.287 0.000 1.130 41 T CB -0.433 68.296 68.868 -0.232 0.000 0.864 41 T HN 0.609 nan 8.240 nan 0.000 0.481 42 S N 1.432 117.196 115.700 0.106 0.000 2.436 42 S HA 0.055 4.475 4.470 -0.084 0.000 0.228 42 S C 2.101 176.691 174.600 -0.018 0.000 1.014 42 S CA -0.128 58.094 58.200 0.036 0.000 0.950 42 S CB -0.256 62.955 63.200 0.018 0.000 0.784 42 S HN 0.454 nan 8.310 nan 0.000 0.504 43 R N 0.459 120.909 120.500 -0.083 0.000 2.290 43 R HA 0.300 4.589 4.340 -0.084 0.000 0.197 43 R C -0.343 175.630 176.300 -0.545 0.000 0.913 43 R CA 0.319 56.216 56.100 -0.338 0.000 1.040 43 R CB -0.035 29.977 30.300 -0.479 0.000 0.992 43 R HN 0.599 nan 8.270 nan 0.000 0.500 44 H N -0.455 118.611 119.070 -0.005 0.000 2.679 44 H HA 0.218 4.724 4.556 -0.083 0.000 0.360 44 H C -0.586 174.670 175.328 -0.120 0.000 1.105 44 H CA -0.817 55.133 56.048 -0.164 0.000 1.196 44 H CB 1.404 30.904 29.762 -0.438 0.000 1.636 44 H HN -0.228 nan 8.280 nan 0.000 0.531 45 N N 3.283 121.966 118.700 -0.028 0.000 2.605 45 N HA 0.017 4.707 4.740 -0.084 0.000 0.258 45 N C 0.045 175.554 175.510 -0.001 0.000 1.156 45 N CA 0.038 53.095 53.050 0.012 0.000 1.008 45 N CB -0.304 38.171 38.487 -0.020 0.000 1.354 45 N HN 0.501 nan 8.380 nan 0.000 0.509 46 F N 3.023 123.056 119.950 0.139 0.000 2.075 46 F HA -0.030 4.447 4.527 -0.083 0.000 0.297 46 F C -0.386 175.516 175.800 0.171 0.000 1.113 46 F CA 1.228 59.375 58.000 0.246 0.000 1.218 46 F CB -1.059 38.151 39.000 0.349 0.000 0.984 46 F HN 0.422 nan 8.300 nan 0.000 0.472 47 P HA -0.203 nan 4.420 nan 0.000 0.216 47 P C 1.285 178.628 177.300 0.072 0.000 1.150 47 P CA 2.241 65.437 63.100 0.160 0.000 0.843 47 P CB -0.193 31.572 31.700 0.109 0.000 0.787 48 A N -1.418 121.411 122.820 0.015 0.000 2.016 48 A HA -0.047 4.222 4.320 -0.084 0.000 0.217 48 A C 2.125 179.624 177.584 -0.141 0.000 1.162 48 A CA 1.024 53.033 52.037 -0.046 0.000 0.662 48 A CB -1.332 17.639 19.000 -0.048 0.000 0.812 48 A HN 0.119 nan 8.150 nan 0.000 0.450 49 L N -2.622 118.428 121.223 -0.288 0.000 2.127 49 L HA 0.065 4.354 4.340 -0.084 0.000 0.203 49 L C 1.281 177.752 176.870 -0.666 0.000 1.080 49 L CA 0.979 55.414 54.840 -0.675 0.000 0.768 49 L CB -0.065 41.240 42.059 -1.256 0.000 0.924 49 L HN 0.430 nan 8.230 nan 0.000 0.444 50 F N -1.962 118.027 119.950 0.065 0.000 2.798 50 F HA 0.311 4.789 4.527 -0.081 0.000 0.328 50 F C 1.950 177.802 175.800 0.087 0.000 1.098 50 F CA -0.111 57.942 58.000 0.088 0.000 1.172 50 F CB -0.620 38.466 39.000 0.143 0.000 1.072 50 F HN -0.162 nan 8.300 nan 0.000 0.555 51 G N 0.716 109.629 108.800 0.188 0.000 2.450 51 G HA2 -0.253 3.656 3.960 -0.084 0.000 0.220 51 G HA3 -0.253 3.656 3.960 -0.084 0.000 0.220 51 G C 1.240 176.200 174.900 0.100 0.000 1.130 51 G CA 1.377 46.557 45.100 0.132 0.000 0.760 51 G HN 0.409 nan 8.290 nan 0.000 0.557 52 D N 0.240 120.697 120.400 0.095 0.000 2.328 52 D HA 0.046 4.636 4.640 -0.084 0.000 0.226 52 D C 0.652 177.012 176.300 0.100 0.000 1.066 52 D CA -0.323 53.725 54.000 0.080 0.000 0.861 52 D CB -0.283 40.558 40.800 0.068 0.000 0.912 52 D HN 0.098 nan 8.370 nan 0.000 0.521 53 V N 1.370 121.361 119.914 0.129 0.000 2.521 53 V HA 0.030 4.099 4.120 -0.084 0.000 0.286 53 V C 1.181 177.308 176.094 0.055 0.000 1.034 53 V CA 0.236 62.615 62.300 0.132 0.000 1.045 53 V CB 1.429 33.354 31.823 0.170 0.000 0.974 53 V HN 0.053 nan 8.190 nan 0.000 0.480 54 K N 3.824 124.244 120.400 0.033 0.000 2.436 54 K HA 0.301 4.571 4.320 -0.084 0.000 0.198 54 K C -0.328 176.017 176.600 -0.426 0.000 1.174 54 K CA 0.551 56.716 56.287 -0.203 0.000 0.951 54 K CB 0.715 33.066 32.500 -0.247 0.000 1.040 54 K HN 0.505 nan 8.250 nan 0.000 0.536 55 F N 0.862 120.874 119.950 0.104 0.000 2.518 55 F HA 0.351 4.833 4.527 -0.075 0.000 0.323 55 F C -0.244 175.636 175.800 0.133 0.000 1.129 55 F CA -1.121 56.960 58.000 0.134 0.000 0.920 55 F CB 1.898 40.993 39.000 0.159 0.000 1.160 55 F HN -0.444 nan 8.300 nan 0.000 0.440 56 V N 2.578 122.651 119.914 0.266 0.000 2.448 56 V HA 0.394 4.464 4.120 -0.084 0.000 0.295 56 V C -0.661 175.525 176.094 0.153 0.000 1.025 56 V CA -0.867 61.542 62.300 0.183 0.000 0.859 56 V CB 1.757 33.648 31.823 0.113 0.000 0.988 56 V HN 0.931 nan 8.190 nan 0.000 0.431 57 C N 6.652 125.988 119.300 0.059 0.000 2.322 57 C HA 0.865 5.275 4.460 -0.084 0.000 0.324 57 C C -0.080 174.832 174.990 -0.130 0.000 1.284 57 C CA -0.280 58.643 59.018 -0.159 0.000 1.606 57 C CB 0.307 27.630 27.740 -0.694 0.000 2.251 57 C HN 0.925 nan 8.230 nan 0.000 0.502 58 V N 4.420 124.270 119.914 -0.108 0.000 2.769 58 V HA 1.083 5.153 4.120 -0.084 0.000 0.312 58 V C -0.101 175.945 176.094 -0.080 0.000 1.061 58 V CA 0.276 62.563 62.300 -0.021 0.000 0.931 58 V CB 1.358 33.264 31.823 0.139 0.000 1.010 58 V HN 1.341 nan 8.190 nan 0.000 0.433 59 G N 1.458 110.160 108.800 -0.164 0.000 2.576 59 G HA2 0.558 4.467 3.960 -0.084 0.000 0.290 59 G HA3 0.558 4.467 3.960 -0.084 0.000 0.290 59 G C 0.408 174.815 174.900 -0.823 0.000 1.442 59 G CA -0.053 44.829 45.100 -0.363 0.000 0.792 59 G HN 1.263 nan 8.290 nan 0.000 0.491 60 G N -0.359 108.029 108.800 -0.688 0.000 2.440 60 G HA2 0.148 4.058 3.960 -0.084 0.000 0.218 60 G HA3 0.148 4.058 3.960 -0.084 0.000 0.218 60 G C 1.058 175.813 174.900 -0.241 0.000 1.154 60 G CA 1.765 46.557 45.100 -0.512 0.000 0.767 60 G HN 1.348 nan 8.290 nan 0.000 0.552 61 S N 0.273 115.882 115.700 -0.150 0.000 2.451 61 S HA 0.518 4.937 4.470 -0.084 0.000 0.301 61 S C -1.404 173.196 174.600 0.001 0.000 1.116 61 S CA -1.477 56.692 58.200 -0.052 0.000 1.093 61 S CB 2.141 65.319 63.200 -0.037 0.000 1.017 61 S HN -0.084 nan 8.310 nan 0.000 0.482 62 P HA -0.122 nan 4.420 nan 0.000 0.216 62 P C 1.579 178.960 177.300 0.135 0.000 1.150 62 P CA 1.425 64.607 63.100 0.136 0.000 0.837 62 P CB -0.050 31.727 31.700 0.129 0.000 0.786 63 S N -0.241 115.496 115.700 0.062 0.000 2.371 63 S HA -0.145 4.275 4.470 -0.084 0.000 0.224 63 S C 2.151 176.750 174.600 -0.002 0.000 1.029 63 S CA 0.908 59.120 58.200 0.020 0.000 0.978 63 S CB -1.038 62.169 63.200 0.012 0.000 0.833 63 S HN -0.064 nan 8.310 nan 0.000 0.466 64 R N 1.279 121.783 120.500 0.008 0.000 2.117 64 R HA 0.023 4.313 4.340 -0.084 0.000 0.243 64 R C 2.029 178.355 176.300 0.043 0.000 1.143 64 R CA 1.830 57.938 56.100 0.013 0.000 0.968 64 R CB -0.717 29.579 30.300 -0.007 0.000 0.863 64 R HN 0.361 nan 8.270 nan 0.000 0.444 65 M N 0.130 119.764 119.600 0.057 0.000 2.288 65 M HA 0.040 4.469 4.480 -0.084 0.000 0.266 65 M C 1.969 178.301 176.300 0.054 0.000 1.072 65 M CA 1.330 56.702 55.300 0.120 0.000 1.132 65 M CB -0.752 31.951 32.600 0.172 0.000 1.386 65 M HN 0.168 nan 8.290 nan 0.000 0.432 66 K N 0.345 120.630 120.400 -0.192 0.000 2.062 66 K HA -0.023 4.246 4.320 -0.084 0.000 0.205 66 K C 1.982 178.389 176.600 -0.322 0.000 1.051 66 K CA 1.262 57.167 56.287 -0.637 0.000 0.941 66 K CB 0.067 32.112 32.500 -0.759 0.000 0.719 66 K HN 0.198 nan 8.250 nan 0.000 0.440 67 A N 0.996 123.726 122.820 -0.151 0.000 1.892 67 A HA -0.217 4.053 4.320 -0.084 0.000 0.218 67 A C 1.999 179.531 177.584 -0.087 0.000 1.188 67 A CA 1.587 53.567 52.037 -0.095 0.000 0.631 67 A CB -0.912 18.070 19.000 -0.031 0.000 0.822 67 A HN 0.515 nan 8.150 nan 0.000 0.447 68 F N -0.169 119.703 119.950 -0.131 0.000 2.126 68 F HA -0.160 4.318 4.527 -0.081 0.000 0.299 68 F C 1.841 177.550 175.800 -0.153 0.000 1.096 68 F CA 1.799 59.739 58.000 -0.101 0.000 1.255 68 F CB -0.171 38.798 39.000 -0.051 0.000 0.997 68 F HN 0.204 nan 8.300 nan 0.000 0.479 69 I N 0.387 120.860 120.570 -0.163 0.000 2.546 69 I HA -0.168 3.951 4.170 -0.084 0.000 0.255 69 I C 2.386 178.073 176.117 -0.717 0.000 1.163 69 I CA 1.176 62.251 61.300 -0.375 0.000 1.457 69 I CB -0.496 37.328 38.000 -0.292 0.000 1.092 69 I HN 0.029 nan 8.210 nan 0.000 0.434 70 R N -0.817 119.305 120.500 -0.630 0.000 2.066 70 R HA -0.180 4.109 4.340 -0.084 0.000 0.232 70 R C 2.508 178.636 176.300 -0.287 0.000 1.131 70 R CA 1.669 57.489 56.100 -0.466 0.000 0.955 70 R CB -1.211 28.972 30.300 -0.194 0.000 0.851 70 R HN 0.496 nan 8.270 nan 0.000 0.432 71 C N 0.298 119.420 119.300 -0.297 0.000 2.432 71 C HA -0.046 4.364 4.460 -0.084 0.000 0.277 71 C C 2.575 177.380 174.990 -0.308 0.000 1.249 71 C CA 0.797 59.662 59.018 -0.256 0.000 1.725 71 C CB -0.816 26.775 27.740 -0.250 0.000 2.028 71 C HN 0.349 nan 8.230 nan 0.000 0.477 72 V N 1.126 120.744 119.914 -0.494 0.000 2.871 72 V HA 0.169 4.238 4.120 -0.084 0.000 0.256 72 V C 2.404 178.354 176.094 -0.241 0.000 1.082 72 V CA 2.132 64.177 62.300 -0.424 0.000 1.105 72 V CB -0.643 30.798 31.823 -0.636 0.000 0.713 72 V HN 0.698 nan 8.190 nan 0.000 0.473 73 G N -0.488 108.179 108.800 -0.223 0.000 2.402 73 G HA2 -0.179 3.731 3.960 -0.084 0.000 0.216 73 G HA3 -0.179 3.731 3.960 -0.084 0.000 0.216 73 G C 1.750 176.636 174.900 -0.023 0.000 1.162 73 G CA 0.921 45.981 45.100 -0.067 0.000 0.777 73 G HN 0.654 nan 8.290 nan 0.000 0.539 74 A N 0.748 123.540 122.820 -0.046 0.000 1.877 74 A HA -0.031 4.238 4.320 -0.084 0.000 0.216 74 A C 2.202 179.759 177.584 -0.045 0.000 1.186 74 A CA 1.881 53.901 52.037 -0.029 0.000 0.620 74 A CB -0.395 18.586 19.000 -0.033 0.000 0.822 74 A HN 0.286 nan 8.150 nan 0.000 0.443 75 E N -0.163 119.991 120.200 -0.078 0.000 2.118 75 E HA -0.154 4.145 4.350 -0.084 0.000 0.195 75 E C 1.789 178.345 176.600 -0.075 0.000 0.992 75 E CA 1.148 57.503 56.400 -0.075 0.000 0.804 75 E CB -0.244 29.396 29.700 -0.101 0.000 0.741 75 E HN 0.691 nan 8.360 nan 0.000 0.458 76 L N -0.843 120.335 121.223 -0.076 0.000 2.567 76 L HA 0.168 4.458 4.340 -0.084 0.000 0.225 76 L C 1.266 178.117 176.870 -0.032 0.000 1.119 76 L CA 0.340 55.143 54.840 -0.062 0.000 0.871 76 L CB 0.047 42.069 42.059 -0.061 0.000 1.036 76 L HN 0.138 nan 8.230 nan 0.000 0.459 77 G N 1.140 109.927 108.800 -0.021 0.000 2.221 77 G HA2 -0.281 3.628 3.960 -0.084 0.000 0.265 77 G HA3 -0.281 3.628 3.960 -0.084 0.000 0.265 77 G C 0.447 175.352 174.900 0.009 0.000 1.041 77 G CA 0.229 45.326 45.100 -0.006 0.000 0.807 77 G HN 0.368 nan 8.290 nan 0.000 0.502 78 L N -0.222 121.017 121.223 0.026 0.000 2.685 78 L HA 0.278 4.567 4.340 -0.084 0.000 0.233 78 L C 0.976 177.890 176.870 0.074 0.000 1.173 78 L CA 0.127 54.995 54.840 0.047 0.000 0.961 78 L CB 0.404 42.501 42.059 0.064 0.000 1.217 78 L HN 0.281 nan 8.230 nan 0.000 0.478 79 D N 1.548 121.988 120.400 0.066 0.000 2.470 79 D HA 0.128 4.717 4.640 -0.084 0.000 0.226 79 D C 0.514 176.829 176.300 0.024 0.000 1.196 79 D CA -0.513 53.535 54.000 0.081 0.000 0.979 79 D CB 0.300 41.140 40.800 0.068 0.000 1.059 79 D HN 0.335 nan 8.370 nan 0.000 0.515 80 C N 2.987 122.281 119.300 -0.010 0.000 2.604 80 C HA 0.641 5.050 4.460 -0.084 0.000 0.396 80 C C -1.886 173.082 174.990 -0.037 0.000 1.282 80 C CA -1.687 57.312 59.018 -0.031 0.000 2.292 80 C CB 0.181 27.890 27.740 -0.051 0.000 2.633 80 C HN 0.445 nan 8.230 nan 0.000 0.620 81 P HA 0.379 nan 4.420 nan 0.000 0.268 81 P C 1.082 178.360 177.300 -0.037 0.000 1.204 81 P CA 2.028 65.114 63.100 -0.025 0.000 0.768 81 P CB 0.315 32.004 31.700 -0.019 0.000 0.842 82 G N 2.951 111.732 108.800 -0.031 0.000 4.039 82 G HA2 -0.286 3.624 3.960 -0.084 0.000 0.220 82 G HA3 -0.286 3.624 3.960 -0.084 0.000 0.220 82 G C 0.238 175.104 174.900 -0.056 0.000 1.391 82 G CA -0.244 44.835 45.100 -0.035 0.000 0.920 82 G HN 0.644 nan 8.290 nan 0.000 0.599 83 R N 2.454 122.900 120.500 -0.091 0.000 2.643 83 R HA 0.376 4.665 4.340 -0.084 0.000 0.270 83 R C 0.310 176.469 176.300 -0.235 0.000 1.061 83 R CA 0.470 56.488 56.100 -0.137 0.000 1.107 83 R CB 0.479 30.690 30.300 -0.148 0.000 0.999 83 R HN 0.734 nan 8.270 nan 0.000 0.460 84 D N 1.260 121.542 120.400 -0.196 0.000 2.432 84 D HA 0.045 4.634 4.640 -0.084 0.000 0.258 84 D C -0.751 175.350 176.300 -0.331 0.000 1.146 84 D CA -0.420 53.470 54.000 -0.184 0.000 1.015 84 D CB 0.558 41.351 40.800 -0.011 0.000 1.107 84 D HN 0.368 nan 8.370 nan 0.000 0.529 85 Y N 0.005 120.326 120.300 0.036 0.000 2.417 85 Y HA 0.298 4.798 4.550 -0.083 0.000 0.336 85 Y C -1.717 174.319 175.900 0.227 0.000 0.961 85 Y CA -2.128 56.037 58.100 0.109 0.000 1.215 85 Y CB 1.266 39.770 38.460 0.074 0.000 1.120 85 Y HN 0.096 nan 8.280 nan 0.000 0.499 86 P HA -0.079 nan 4.420 nan 0.000 0.268 86 P C -0.255 177.205 177.300 0.265 0.000 1.205 86 P CA -0.165 63.070 63.100 0.225 0.000 0.771 86 P CB 0.873 32.638 31.700 0.108 0.000 0.858 87 N N 2.719 121.529 118.700 0.184 0.000 2.427 87 N HA 0.003 4.693 4.740 -0.084 0.000 0.269 87 N C 1.172 176.613 175.510 -0.114 0.000 1.235 87 N CA 0.184 53.142 53.050 -0.153 0.000 0.934 87 N CB -0.402 38.042 38.487 -0.071 0.000 1.121 87 N HN 0.305 nan 8.380 nan 0.000 0.480 88 I N 1.654 122.120 120.570 -0.173 0.000 2.567 88 I HA -0.238 3.881 4.170 -0.084 0.000 0.257 88 I C 1.044 177.108 176.117 -0.089 0.000 1.184 88 I CA 0.761 62.012 61.300 -0.082 0.000 1.451 88 I CB 0.032 38.016 38.000 -0.028 0.000 1.089 88 I HN 0.530 nan 8.210 nan 0.000 0.441 89 C N 1.343 120.564 119.300 -0.132 0.000 2.668 89 C HA 0.548 4.958 4.460 -0.084 0.000 0.301 89 C C 1.319 176.295 174.990 -0.024 0.000 1.351 89 C CA -1.290 57.692 59.018 -0.060 0.000 1.757 89 C CB -1.821 25.888 27.740 -0.053 0.000 2.179 89 C HN 0.366 nan 8.230 nan 0.000 0.586 90 A N 0.686 123.492 122.820 -0.024 0.000 2.540 90 A HA 0.467 4.737 4.320 -0.084 0.000 0.239 90 A C 1.391 178.986 177.584 0.019 0.000 1.061 90 A CA 1.333 53.374 52.037 0.006 0.000 0.758 90 A CB -0.289 18.725 19.000 0.022 0.000 0.991 90 A HN 1.434 nan 8.150 nan 0.000 0.502 91 G N 0.707 109.519 108.800 0.019 0.000 2.475 91 G HA2 -0.182 3.728 3.960 -0.084 0.000 0.209 91 G HA3 -0.182 3.728 3.960 -0.084 0.000 0.209 91 G C 0.788 175.692 174.900 0.007 0.000 1.127 91 G CA 0.582 45.694 45.100 0.019 0.000 0.681 91 G HN 1.386 nan 8.290 nan 0.000 0.517 92 T N 1.478 116.035 114.554 0.005 0.000 2.874 92 T HA 0.492 4.791 4.350 -0.084 0.000 0.281 92 T C 0.665 175.355 174.700 -0.016 0.000 0.994 92 T CA 0.816 62.905 62.100 -0.018 0.000 1.015 92 T CB 1.165 70.026 68.868 -0.012 0.000 1.028 92 T HN 0.548 nan 8.240 nan 0.000 0.523 93 D N 0.908 121.284 120.400 -0.040 0.000 2.540 93 D HA 0.131 4.720 4.640 -0.084 0.000 0.229 93 D C 1.340 177.581 176.300 -0.098 0.000 1.250 93 D CA -0.257 53.717 54.000 -0.042 0.000 0.817 93 D CB 0.190 40.973 40.800 -0.029 0.000 1.060 93 D HN 0.298 nan 8.370 nan 0.000 0.508 94 R N -0.094 120.311 120.500 -0.159 0.000 2.055 94 R HA 0.087 4.376 4.340 -0.084 0.000 0.226 94 R C 0.019 175.942 176.300 -0.628 0.000 1.135 94 R CA 0.907 56.752 56.100 -0.425 0.000 0.959 94 R CB -0.337 29.686 30.300 -0.462 0.000 0.854 94 R HN 0.225 nan 8.270 nan 0.000 0.431 95 Y N -0.906 119.468 120.300 0.123 0.000 2.545 95 Y HA 0.625 5.128 4.550 -0.078 0.000 0.348 95 Y C -0.197 175.706 175.900 0.006 0.000 1.002 95 Y CA -1.404 56.759 58.100 0.104 0.000 1.039 95 Y CB 1.692 40.291 38.460 0.231 0.000 1.271 95 Y HN 0.047 nan 8.280 nan 0.000 0.467 96 A N 3.132 126.017 122.820 0.110 0.000 2.320 96 A HA 0.900 5.170 4.320 -0.084 0.000 0.334 96 A C -0.997 176.417 177.584 -0.284 0.000 1.147 96 A CA -0.777 51.195 52.037 -0.108 0.000 0.820 96 A CB 1.441 20.427 19.000 -0.023 0.000 1.218 96 A HN 0.833 nan 8.150 nan 0.000 0.482 97 M N 1.628 120.852 119.600 -0.626 0.000 2.324 97 M HA 0.631 5.060 4.480 -0.084 0.000 0.288 97 M C -2.282 173.575 176.300 -0.739 0.000 1.097 97 M CA -0.307 54.675 55.300 -0.531 0.000 0.928 97 M CB 1.657 34.005 32.600 -0.420 0.000 1.648 97 M HN 0.759 nan 8.290 nan 0.000 0.460 98 Y N 1.998 122.325 120.300 0.046 0.000 2.581 98 Y HA 0.721 5.219 4.550 -0.085 0.000 0.345 98 Y C -0.796 175.172 175.900 0.114 0.000 1.036 98 Y CA -0.915 57.241 58.100 0.093 0.000 1.042 98 Y CB 2.073 40.578 38.460 0.074 0.000 1.289 98 Y HN 0.553 nan 8.280 nan 0.000 0.471 99 K N 0.956 121.548 120.400 0.321 0.000 2.542 99 K HA 0.766 5.036 4.320 -0.084 0.000 0.259 99 K C -2.414 174.345 176.600 0.265 0.000 0.932 99 K CA -0.783 55.655 56.287 0.252 0.000 0.820 99 K CB 2.776 35.417 32.500 0.234 0.000 1.345 99 K HN 0.538 nan 8.250 nan 0.000 0.432 100 V N 4.036 124.072 119.914 0.204 0.000 2.697 100 V HA 0.535 4.605 4.120 -0.084 0.000 0.296 100 V C 0.280 176.458 176.094 0.139 0.000 1.140 100 V CA 0.819 63.238 62.300 0.198 0.000 0.921 100 V CB 0.866 32.803 31.823 0.191 0.000 1.036 100 V HN 1.139 nan 8.190 nan 0.000 0.438 101 G N 8.504 117.376 108.800 0.119 0.000 2.634 101 G HA2 -0.215 3.695 3.960 -0.084 0.000 0.309 101 G HA3 -0.215 3.695 3.960 -0.084 0.000 0.309 101 G C -1.365 173.611 174.900 0.127 0.000 1.265 101 G CA 0.510 45.670 45.100 0.100 0.000 0.998 101 G HN 0.794 nan 8.290 nan 0.000 0.551 102 P HA 0.315 nan 4.420 nan 0.000 0.255 102 P C -0.035 177.416 177.300 0.251 0.000 1.301 102 P CA 0.333 63.545 63.100 0.186 0.000 0.817 102 P CB 0.080 31.904 31.700 0.206 0.000 1.259 103 V N 1.318 121.368 119.914 0.226 0.000 2.417 103 V HA 0.326 4.396 4.120 -0.084 0.000 0.291 103 V C 0.049 176.283 176.094 0.235 0.000 1.024 103 V CA -0.860 61.596 62.300 0.261 0.000 0.861 103 V CB 1.949 33.901 31.823 0.216 0.000 0.985 103 V HN -0.077 nan 8.190 nan 0.000 0.436 104 L N 4.036 125.401 121.223 0.236 0.000 2.322 104 L HA 0.720 5.010 4.340 -0.084 0.000 0.281 104 L C 0.050 177.028 176.870 0.181 0.000 1.014 104 L CA 0.410 55.363 54.840 0.188 0.000 0.815 104 L CB 2.086 44.223 42.059 0.129 0.000 1.247 104 L HN 0.703 nan 8.230 nan 0.000 0.421 105 S N 3.605 119.416 115.700 0.186 0.000 2.473 105 S HA 0.870 5.290 4.470 -0.084 0.000 0.307 105 S C -1.322 173.341 174.600 0.105 0.000 1.094 105 S CA -0.491 57.822 58.200 0.187 0.000 1.070 105 S CB 1.002 64.400 63.200 0.331 0.000 1.019 105 S HN 0.398 nan 8.310 nan 0.000 0.480 106 V N 4.287 124.229 119.914 0.047 0.000 2.612 106 V HA 0.491 4.561 4.120 -0.084 0.000 0.301 106 V C 0.188 176.300 176.094 0.031 0.000 1.059 106 V CA -0.999 61.300 62.300 -0.002 0.000 0.886 106 V CB 1.423 33.217 31.823 -0.048 0.000 1.007 106 V HN 0.962 nan 8.190 nan 0.000 0.426 107 S N 2.191 117.927 115.700 0.061 0.000 2.603 107 S HA 0.470 4.889 4.470 -0.084 0.000 0.268 107 S C 0.371 175.076 174.600 0.175 0.000 1.317 107 S CA 0.404 58.629 58.200 0.043 0.000 1.012 107 S CB 0.700 63.953 63.200 0.089 0.000 0.926 107 S HN 1.298 nan 8.310 nan 0.000 0.539 108 H N -1.277 117.905 119.070 0.187 0.000 3.480 108 H HA 0.507 5.015 4.556 -0.081 0.000 0.257 108 H C 0.890 176.384 175.328 0.276 0.000 1.196 108 H CA -0.376 55.815 56.048 0.237 0.000 1.100 108 H CB -0.594 29.190 29.762 0.036 0.000 1.683 108 H HN 1.179 nan 8.280 nan 0.000 0.702 109 G N 1.212 110.137 108.800 0.208 0.000 2.641 109 G HA2 -0.307 3.602 3.960 -0.084 0.000 0.254 109 G HA3 -0.307 3.602 3.960 -0.084 0.000 0.254 109 G C -0.295 174.732 174.900 0.213 0.000 1.315 109 G CA 0.058 45.254 45.100 0.161 0.000 0.907 109 G HN 0.428 nan 8.290 nan 0.000 0.572 110 M N 1.125 120.811 119.600 0.144 0.000 2.268 110 M HA 0.583 5.012 4.480 -0.084 0.000 0.344 110 M C 0.585 176.958 176.300 0.123 0.000 1.106 110 M CA 0.749 56.125 55.300 0.127 0.000 1.010 110 M CB 1.506 34.143 32.600 0.061 0.000 1.649 110 M HN 2.481 nan 8.290 nan 0.000 0.443 111 G N 1.953 110.821 108.800 0.112 0.000 2.663 111 G HA2 -0.116 3.794 3.960 -0.084 0.000 0.686 111 G HA3 -0.116 3.794 3.960 -0.084 0.000 0.686 111 G C 0.128 175.065 174.900 0.062 0.000 1.246 111 G CA -1.074 44.079 45.100 0.089 0.000 0.795 111 G HN 0.592 nan 8.290 nan 0.000 0.627 112 I N 1.422 122.030 120.570 0.063 0.000 2.087 112 I HA -0.135 3.984 4.170 -0.084 0.000 0.240 112 I C 0.639 176.794 176.117 0.064 0.000 1.054 112 I CA 2.502 63.834 61.300 0.053 0.000 1.311 112 I CB -2.291 35.794 38.000 0.141 0.000 1.024 112 I HN 0.451 nan 8.210 nan 0.000 0.402 113 P HA -0.131 nan 4.420 nan 0.000 0.215 113 P C 2.196 179.548 177.300 0.087 0.000 1.153 113 P CA 1.835 64.990 63.100 0.091 0.000 0.853 113 P CB -0.022 31.730 31.700 0.087 0.000 0.788 114 S N -1.192 114.571 115.700 0.106 0.000 2.359 114 S HA -0.159 4.260 4.470 -0.084 0.000 0.224 114 S C 1.860 176.574 174.600 0.191 0.000 1.035 114 S CA 1.061 59.368 58.200 0.178 0.000 1.018 114 S CB -0.954 62.363 63.200 0.195 0.000 0.876 114 S HN 0.012 nan 8.310 nan 0.000 0.448 115 I N 0.372 120.980 120.570 0.062 0.000 2.353 115 I HA -0.109 4.011 4.170 -0.084 0.000 0.248 115 I C 2.259 178.320 176.117 -0.094 0.000 1.119 115 I CA 0.954 62.206 61.300 -0.080 0.000 1.417 115 I CB -0.369 37.423 38.000 -0.347 0.000 1.078 115 I HN 0.242 nan 8.210 nan 0.000 0.421 116 S N 1.111 116.779 115.700 -0.052 0.000 2.378 116 S HA -0.267 4.153 4.470 -0.084 0.000 0.229 116 S C 1.849 176.471 174.600 0.036 0.000 1.052 116 S CA 2.242 60.429 58.200 -0.021 0.000 1.084 116 S CB -0.444 62.804 63.200 0.080 0.000 0.950 116 S HN 0.457 nan 8.310 nan 0.000 0.440 117 I N 0.798 121.385 120.570 0.029 0.000 2.202 117 I HA -0.179 3.940 4.170 -0.084 0.000 0.242 117 I C 2.624 178.641 176.117 -0.167 0.000 1.091 117 I CA 1.047 62.330 61.300 -0.028 0.000 1.368 117 I CB -0.388 37.526 38.000 -0.143 0.000 1.058 117 I HN 0.347 nan 8.210 nan 0.000 0.410 118 M N 1.148 120.554 119.600 -0.324 0.000 2.080 118 M HA -0.221 4.208 4.480 -0.084 0.000 0.260 118 M C 2.332 178.499 176.300 -0.222 0.000 1.068 118 M CA 2.103 57.072 55.300 -0.552 0.000 1.109 118 M CB -0.603 31.542 32.600 -0.758 0.000 1.342 118 M HN 0.212 nan 8.290 nan 0.000 0.405 119 L N -1.262 119.864 121.223 -0.163 0.000 2.093 119 L HA -0.242 4.047 4.340 -0.084 0.000 0.208 119 L C 2.617 179.384 176.870 -0.172 0.000 1.085 119 L CA 0.878 55.628 54.840 -0.150 0.000 0.755 119 L CB -1.007 40.934 42.059 -0.197 0.000 0.904 119 L HN 0.382 nan 8.230 nan 0.000 0.435 120 H N 0.095 119.081 119.070 -0.139 0.000 2.353 120 H HA -0.160 4.351 4.556 -0.074 0.000 0.300 120 H C 2.087 177.327 175.328 -0.147 0.000 1.090 120 H CA 1.656 57.628 56.048 -0.127 0.000 1.327 120 H CB 0.190 29.893 29.762 -0.099 0.000 1.383 120 H HN 0.457 nan 8.280 nan 0.000 0.508 121 E N 0.009 120.146 120.200 -0.105 0.000 2.158 121 E HA -0.092 4.208 4.350 -0.084 0.000 0.191 121 E C 2.195 178.776 176.600 -0.031 0.000 0.982 121 E CA 0.235 56.488 56.400 -0.244 0.000 0.823 121 E CB 0.104 29.348 29.700 -0.761 0.000 0.766 121 E HN 0.122 nan 8.360 nan 0.000 0.468 122 L N 0.823 122.101 121.223 0.092 0.000 2.072 122 L HA -0.069 4.221 4.340 -0.084 0.000 0.205 122 L C 1.936 178.831 176.870 0.042 0.000 1.079 122 L CA 1.412 56.390 54.840 0.230 0.000 0.752 122 L CB -0.118 42.046 42.059 0.176 0.000 0.906 122 L HN 0.071 nan 8.230 nan 0.000 0.436 123 I N -0.411 120.138 120.570 -0.036 0.000 2.286 123 I HA -0.292 3.827 4.170 -0.084 0.000 0.248 123 I C 2.365 178.417 176.117 -0.108 0.000 1.115 123 I CA 1.326 62.577 61.300 -0.082 0.000 1.392 123 I CB -0.380 37.541 38.000 -0.133 0.000 1.065 123 I HN 0.258 nan 8.210 nan 0.000 0.418 124 K N 0.594 120.904 120.400 -0.150 0.000 2.097 124 K HA -0.162 4.107 4.320 -0.084 0.000 0.205 124 K C 2.183 178.553 176.600 -0.383 0.000 1.050 124 K CA 1.180 57.262 56.287 -0.342 0.000 0.938 124 K CB -0.308 32.022 32.500 -0.283 0.000 0.718 124 K HN 0.300 nan 8.250 nan 0.000 0.442 125 L N 1.407 122.570 121.223 -0.100 0.000 2.012 125 L HA -0.214 4.076 4.340 -0.084 0.000 0.210 125 L C 2.073 178.971 176.870 0.046 0.000 1.073 125 L CA 1.396 56.237 54.840 0.002 0.000 0.748 125 L CB -0.159 41.983 42.059 0.139 0.000 0.891 125 L HN 0.137 nan 8.230 nan 0.000 0.431 126 L N -1.522 119.708 121.223 0.011 0.000 2.109 126 L HA -0.221 4.069 4.340 -0.084 0.000 0.207 126 L C 2.534 179.429 176.870 0.041 0.000 1.086 126 L CA 1.269 56.138 54.840 0.049 0.000 0.760 126 L CB -0.779 41.291 42.059 0.018 0.000 0.910 126 L HN 0.360 nan 8.230 nan 0.000 0.437 127 Y N 0.111 120.316 120.300 -0.159 0.000 2.145 127 Y HA -0.329 4.168 4.550 -0.088 0.000 0.286 127 Y C 2.485 178.313 175.900 -0.121 0.000 1.145 127 Y CA 1.618 59.600 58.100 -0.197 0.000 1.148 127 Y CB -0.482 37.774 38.460 -0.340 0.000 0.981 127 Y HN 0.037 nan 8.280 nan 0.000 0.507 128 Y N 0.018 120.231 120.300 -0.144 0.000 2.274 128 Y HA -0.099 4.406 4.550 -0.074 0.000 0.290 128 Y C 2.588 178.457 175.900 -0.051 0.000 1.145 128 Y CA 0.784 58.754 58.100 -0.217 0.000 1.203 128 Y CB -1.298 36.958 38.460 -0.339 0.000 0.984 128 Y HN 0.279 nan 8.280 nan 0.000 0.533 129 A N -0.248 122.706 122.820 0.222 0.000 2.235 129 A HA 0.075 4.345 4.320 -0.084 0.000 0.208 129 A C 1.120 178.768 177.584 0.107 0.000 1.172 129 A CA 0.271 52.472 52.037 0.274 0.000 0.786 129 A CB -0.626 18.624 19.000 0.416 0.000 0.804 129 A HN 0.416 nan 8.150 nan 0.000 0.479 130 R N -2.112 118.375 120.500 -0.021 0.000 3.422 130 R HA -0.169 4.120 4.340 -0.084 0.000 0.267 130 R C -0.456 175.840 176.300 -0.006 0.000 1.074 130 R CA 0.493 56.551 56.100 -0.069 0.000 0.718 130 R CB -3.058 27.204 30.300 -0.063 0.000 1.157 130 R HN 0.533 nan 8.270 nan 0.000 0.440 131 C N 0.621 119.933 119.300 0.020 0.000 2.652 131 C HA 0.512 4.921 4.460 -0.084 0.000 0.412 131 C C 1.213 176.208 174.990 0.008 0.000 1.294 131 C CA 0.230 59.267 59.018 0.030 0.000 2.127 131 C CB 0.919 28.688 27.740 0.048 0.000 2.691 131 C HN 0.628 nan 8.230 nan 0.000 0.615 132 S N 1.803 117.501 115.700 -0.004 0.000 2.618 132 S HA 0.549 4.969 4.470 -0.084 0.000 0.277 132 S C -0.665 173.909 174.600 -0.043 0.000 1.138 132 S CA -0.676 57.513 58.200 -0.017 0.000 0.844 132 S CB 1.079 64.272 63.200 -0.011 0.000 1.127 132 S HN 0.805 nan 8.310 nan 0.000 0.474 133 N N -0.672 117.997 118.700 -0.052 0.000 2.740 133 N HA -0.113 4.577 4.740 -0.084 0.000 0.248 133 N C -0.771 174.654 175.510 -0.142 0.000 1.062 133 N CA 0.686 53.686 53.050 -0.083 0.000 0.704 133 N CB -1.720 36.718 38.487 -0.080 0.000 0.968 133 N HN 0.629 nan 8.380 nan 0.000 0.547 134 V N 0.820 120.666 119.914 -0.113 0.000 2.406 134 V HA 0.242 4.312 4.120 -0.084 0.000 0.272 134 V C 0.897 176.917 176.094 -0.124 0.000 1.043 134 V CA -0.098 62.121 62.300 -0.135 0.000 0.915 134 V CB 1.716 33.497 31.823 -0.070 0.000 0.988 134 V HN 0.200 nan 8.190 nan 0.000 0.466 135 T N 6.877 121.325 114.554 -0.176 0.000 2.767 135 T HA 0.576 4.875 4.350 -0.084 0.000 0.284 135 T C -0.313 174.445 174.700 0.096 0.000 0.973 135 T CA -0.049 62.042 62.100 -0.015 0.000 0.996 135 T CB 1.049 69.969 68.868 0.087 0.000 0.927 135 T HN 0.533 nan 8.240 nan 0.000 0.456 136 I N 4.280 124.915 120.570 0.108 0.000 2.433 136 I HA 0.589 4.708 4.170 -0.084 0.000 0.292 136 I C -1.356 174.941 176.117 0.301 0.000 1.001 136 I CA -1.189 60.219 61.300 0.180 0.000 1.119 136 I CB 0.833 38.891 38.000 0.097 0.000 1.289 136 I HN 0.607 nan 8.210 nan 0.000 0.438 137 I N 7.294 128.018 120.570 0.257 0.000 2.447 137 I HA 0.420 4.540 4.170 -0.084 0.000 0.287 137 I C -0.289 175.786 176.117 -0.069 0.000 1.023 137 I CA -0.690 60.691 61.300 0.135 0.000 1.083 137 I CB 1.821 39.852 38.000 0.052 0.000 1.245 137 I HN 0.526 nan 8.210 nan 0.000 0.434 138 R N 7.685 127.979 120.500 -0.344 0.000 2.234 138 R HA 0.554 4.844 4.340 -0.084 0.000 0.324 138 R C -0.736 175.392 176.300 -0.287 0.000 1.054 138 R CA -0.394 55.394 56.100 -0.520 0.000 0.912 138 R CB 0.652 30.317 30.300 -1.058 0.000 1.030 138 R HN 0.719 nan 8.270 nan 0.000 0.455 139 I N 1.571 122.006 120.570 -0.224 0.000 2.412 139 I HA 0.858 4.978 4.170 -0.084 0.000 0.296 139 I C -0.026 176.016 176.117 -0.125 0.000 0.987 139 I CA -0.530 60.669 61.300 -0.169 0.000 1.180 139 I CB 2.141 40.036 38.000 -0.175 0.000 1.340 139 I HN 0.750 nan 8.210 nan 0.000 0.455 140 G N 3.444 112.186 108.800 -0.097 0.000 2.494 140 G HA2 0.567 4.477 3.960 -0.084 0.000 0.308 140 G HA3 0.567 4.477 3.960 -0.084 0.000 0.308 140 G C -1.041 173.832 174.900 -0.046 0.000 1.263 140 G CA -0.078 44.985 45.100 -0.061 0.000 0.840 140 G HN 0.852 nan 8.290 nan 0.000 0.479 141 T N -2.032 112.513 114.554 -0.015 0.000 2.932 141 T HA 0.852 5.152 4.350 -0.084 0.000 0.289 141 T C 0.001 174.713 174.700 0.020 0.000 1.039 141 T CA 0.286 62.389 62.100 0.005 0.000 1.024 141 T CB 1.643 70.530 68.868 0.032 0.000 1.090 141 T HN 1.997 nan 8.240 nan 0.000 0.496 142 S N -0.412 115.301 115.700 0.021 0.000 2.643 142 S HA 0.776 5.196 4.470 -0.084 0.000 0.270 142 S C -0.264 174.346 174.600 0.016 0.000 1.166 142 S CA -0.836 57.376 58.200 0.020 0.000 0.815 142 S CB 1.065 64.258 63.200 -0.011 0.000 1.139 142 S HN 1.340 nan 8.310 nan 0.000 0.472 143 G N -0.262 108.533 108.800 -0.008 0.000 2.322 143 G HA2 0.584 4.494 3.960 -0.084 0.000 0.309 143 G HA3 0.584 4.494 3.960 -0.084 0.000 0.309 143 G C 0.262 175.145 174.900 -0.028 0.000 1.121 143 G CA -0.380 44.704 45.100 -0.028 0.000 0.886 143 G HN 1.009 nan 8.290 nan 0.000 0.447 144 G N 0.501 109.287 108.800 -0.022 0.000 2.476 144 G HA2 0.495 4.404 3.960 -0.084 0.000 0.269 144 G HA3 0.495 4.404 3.960 -0.084 0.000 0.269 144 G C -0.147 174.752 174.900 -0.001 0.000 1.195 144 G CA -0.641 44.449 45.100 -0.017 0.000 0.843 144 G HN 0.684 nan 8.290 nan 0.000 0.545 145 I N 1.398 121.985 120.570 0.028 0.000 2.354 145 I HA 0.390 4.510 4.170 -0.084 0.000 0.286 145 I C 1.031 177.251 176.117 0.173 0.000 1.007 145 I CA -0.275 61.074 61.300 0.081 0.000 1.167 145 I CB 1.414 39.479 38.000 0.109 0.000 1.320 145 I HN 0.833 nan 8.210 nan 0.000 0.458 146 G N 6.032 114.858 108.800 0.042 0.000 2.273 146 G HA2 -0.223 3.687 3.960 -0.084 0.000 0.280 146 G HA3 -0.223 3.687 3.960 -0.084 0.000 0.280 146 G C -0.398 174.543 174.900 0.069 0.000 1.047 146 G CA -0.053 45.044 45.100 -0.004 0.000 0.869 146 G HN 0.522 nan 8.290 nan 0.000 0.502 147 L N -0.680 120.564 121.223 0.034 0.000 2.388 147 L HA 0.523 4.813 4.340 -0.084 0.000 0.264 147 L C 0.674 177.537 176.870 -0.011 0.000 0.998 147 L CA -1.374 53.475 54.840 0.014 0.000 0.817 147 L CB 1.757 43.818 42.059 0.003 0.000 1.338 147 L HN 0.478 nan 8.230 nan 0.000 0.414 148 E N 1.352 121.541 120.200 -0.018 0.000 2.413 148 E HA 0.188 4.488 4.350 -0.084 0.000 0.263 148 E C -2.500 174.063 176.600 -0.062 0.000 1.015 148 E CA -1.642 54.744 56.400 -0.023 0.000 0.916 148 E CB -0.035 29.655 29.700 -0.016 0.000 0.947 148 E HN 0.193 nan 8.360 nan 0.000 0.440 149 P HA 0.042 nan 4.420 nan 0.000 0.266 149 P C 0.528 177.568 177.300 -0.434 0.000 1.195 149 P CA 1.122 64.170 63.100 -0.086 0.000 0.768 149 P CB 0.641 32.428 31.700 0.144 0.000 0.838 150 G N 0.871 109.156 108.800 -0.858 0.000 2.141 150 G HA2 -0.188 3.721 3.960 -0.084 0.000 0.231 150 G HA3 -0.188 3.721 3.960 -0.084 0.000 0.231 150 G C 0.172 174.701 174.900 -0.618 0.000 0.984 150 G CA -0.182 44.028 45.100 -1.483 0.000 0.660 150 G HN 0.593 nan 8.290 nan 0.000 0.525 151 T N 0.991 115.331 114.554 -0.356 0.000 2.832 151 T HA 0.490 4.790 4.350 -0.084 0.000 0.296 151 T C 0.634 175.227 174.700 -0.178 0.000 0.968 151 T CA -0.199 61.791 62.100 -0.183 0.000 1.107 151 T CB 2.182 70.989 68.868 -0.102 0.000 0.916 151 T HN 0.377 nan 8.240 nan 0.000 0.517 152 V N 4.738 124.575 119.914 -0.128 0.000 2.461 152 V HA 0.247 4.317 4.120 -0.084 0.000 0.275 152 V C 0.180 176.247 176.094 -0.046 0.000 1.047 152 V CA -0.516 61.710 62.300 -0.123 0.000 0.955 152 V CB 1.235 32.970 31.823 -0.146 0.000 0.988 152 V HN 0.653 nan 8.190 nan 0.000 0.471 153 V N 6.907 126.784 119.914 -0.062 0.000 2.370 153 V HA 0.450 4.520 4.120 -0.084 0.000 0.283 153 V C -0.018 176.051 176.094 -0.042 0.000 1.023 153 V CA -0.437 61.835 62.300 -0.046 0.000 0.857 153 V CB 1.536 33.326 31.823 -0.055 0.000 0.985 153 V HN 0.652 nan 8.190 nan 0.000 0.443 154 I N 3.796 124.347 120.570 -0.030 0.000 2.304 154 I HA 0.233 4.352 4.170 -0.084 0.000 0.291 154 I C 0.659 176.755 176.117 -0.035 0.000 1.018 154 I CA -0.011 61.269 61.300 -0.033 0.000 1.260 154 I CB 1.363 39.348 38.000 -0.026 0.000 1.390 154 I HN 0.536 nan 8.210 nan 0.000 0.475 155 T N 5.572 120.105 114.554 -0.035 0.000 2.799 155 T HA 0.014 4.314 4.350 -0.084 0.000 0.296 155 T C 1.054 175.742 174.700 -0.020 0.000 0.947 155 T CA -0.014 62.070 62.100 -0.027 0.000 1.141 155 T CB 1.105 69.963 68.868 -0.017 0.000 0.891 155 T HN 0.675 nan 8.240 nan 0.000 0.533 156 E N 2.985 123.170 120.200 -0.025 0.000 2.024 156 E HA -0.001 4.299 4.350 -0.084 0.000 0.190 156 E C 0.270 176.864 176.600 -0.011 0.000 0.974 156 E CA 0.765 57.153 56.400 -0.020 0.000 0.810 156 E CB 0.374 30.056 29.700 -0.029 0.000 0.775 156 E HN 0.639 nan 8.360 nan 0.000 0.453 157 Q N -0.159 119.634 119.800 -0.011 0.000 2.353 157 Q HA 0.556 4.845 4.340 -0.084 0.000 0.268 157 Q C -1.485 174.521 176.000 0.010 0.000 1.045 157 Q CA -0.754 55.051 55.803 0.002 0.000 0.811 157 Q CB 2.204 30.944 28.738 0.005 0.000 1.305 157 Q HN 0.239 nan 8.270 nan 0.000 0.447 158 A N 2.140 124.973 122.820 0.022 0.000 2.347 158 A HA 0.539 4.809 4.320 -0.084 0.000 0.287 158 A C -0.022 177.591 177.584 0.049 0.000 1.199 158 A CA -0.384 51.673 52.037 0.032 0.000 0.851 158 A CB -0.070 18.951 19.000 0.034 0.000 1.118 158 A HN 0.514 nan 8.150 nan 0.000 0.525 159 V N 0.924 120.876 119.914 0.063 0.000 3.046 159 V HA 0.790 4.860 4.120 -0.084 0.000 0.316 159 V C -0.232 175.923 176.094 0.102 0.000 1.104 159 V CA -0.776 61.575 62.300 0.085 0.000 1.006 159 V CB 1.791 33.676 31.823 0.103 0.000 1.058 159 V HN 0.876 nan 8.190 nan 0.000 0.440 160 D N 0.751 121.203 120.400 0.087 0.000 2.469 160 D HA 0.237 4.826 4.640 -0.084 0.000 0.278 160 D C 1.210 177.534 176.300 0.040 0.000 1.231 160 D CA 0.444 54.484 54.000 0.067 0.000 1.075 160 D CB 0.155 40.974 40.800 0.031 0.000 1.121 160 D HN 0.849 nan 8.370 nan 0.000 0.571 161 T N -3.740 110.808 114.554 -0.010 0.000 3.148 161 T HA 0.020 4.319 4.350 -0.084 0.000 0.253 161 T C 1.403 175.856 174.700 -0.412 0.000 1.134 161 T CA -0.007 62.078 62.100 -0.026 0.000 1.051 161 T CB -1.014 67.884 68.868 0.050 0.000 0.959 161 T HN 0.415 nan 8.240 nan 0.000 0.525 162 C N 1.142 120.163 119.300 -0.466 0.000 2.791 162 C HA 0.403 4.812 4.460 -0.084 0.000 0.270 162 C C 0.333 174.854 174.990 -0.782 0.000 1.257 162 C CA -0.908 57.688 59.018 -0.705 0.000 1.699 162 C CB -2.039 25.527 27.740 -0.289 0.000 1.904 162 C HN 0.718 nan 8.230 nan 0.000 0.603 163 F N -0.035 119.919 119.950 0.007 0.000 2.988 163 F HA -0.194 4.281 4.527 -0.087 0.000 0.287 163 F C 0.356 176.148 175.800 -0.013 0.000 0.781 163 F CA 0.324 58.311 58.000 -0.022 0.000 1.221 163 F CB -2.543 36.420 39.000 -0.060 0.000 1.392 163 F HN 0.270 nan 8.300 nan 0.000 0.425 164 K N 0.484 120.920 120.400 0.060 0.000 2.098 164 K HA 0.788 5.057 4.320 -0.084 0.000 0.258 164 K C 0.687 177.315 176.600 0.048 0.000 0.973 164 K CA -0.213 56.099 56.287 0.043 0.000 0.898 164 K CB 1.356 33.860 32.500 0.006 0.000 1.057 164 K HN 0.129 nan 8.250 nan 0.000 0.447 165 A N 2.930 125.775 122.820 0.040 0.000 3.029 165 A HA 0.045 4.314 4.320 -0.084 0.000 0.251 165 A C -0.515 177.098 177.584 0.048 0.000 1.749 165 A CA 0.321 52.383 52.037 0.041 0.000 1.386 165 A CB -0.600 18.416 19.000 0.027 0.000 1.043 165 A HN 0.692 nan 8.150 nan 0.000 0.638 166 E N -0.720 119.519 120.200 0.065 0.000 2.340 166 E HA 0.563 4.862 4.350 -0.084 0.000 0.273 166 E C -1.775 174.919 176.600 0.156 0.000 0.891 166 E CA -0.642 55.805 56.400 0.077 0.000 0.757 166 E CB 2.210 31.927 29.700 0.028 0.000 1.231 166 E HN 0.361 nan 8.360 nan 0.000 0.439 167 F N 2.131 122.073 119.950 -0.013 0.000 2.507 167 F HA 0.299 4.777 4.527 -0.082 0.000 0.328 167 F C -0.711 175.081 175.800 -0.013 0.000 1.136 167 F CA -0.648 57.345 58.000 -0.011 0.000 0.930 167 F CB 1.300 40.292 39.000 -0.014 0.000 1.166 167 F HN 0.335 nan 8.300 nan 0.000 0.436 168 E N 6.128 125.905 120.200 -0.706 0.000 2.191 168 E HA 0.398 4.697 4.350 -0.084 0.000 0.278 168 E C -1.315 174.708 176.600 -0.962 0.000 0.972 168 E CA -0.484 55.532 56.400 -0.639 0.000 0.804 168 E CB 1.337 30.842 29.700 -0.325 0.000 1.110 168 E HN 0.830 nan 8.360 nan 0.000 0.394 169 Q N 3.748 123.206 119.800 -0.570 0.000 2.495 169 Q HA 0.482 4.771 4.340 -0.084 0.000 0.287 169 Q C -0.765 175.137 176.000 -0.163 0.000 1.078 169 Q CA -1.009 54.591 55.803 -0.338 0.000 0.793 169 Q CB 1.359 29.989 28.738 -0.180 0.000 1.459 169 Q HN 0.419 nan 8.270 nan 0.000 0.422 170 I N 2.157 122.672 120.570 -0.092 0.000 2.321 170 I HA 0.358 4.478 4.170 -0.084 0.000 0.291 170 I C -0.657 175.442 176.117 -0.029 0.000 0.998 170 I CA -0.876 60.390 61.300 -0.056 0.000 1.227 170 I CB 1.394 39.369 38.000 -0.042 0.000 1.368 170 I HN 0.441 nan 8.210 nan 0.000 0.466 171 V N 7.156 127.054 119.914 -0.027 0.000 2.444 171 V HA 0.323 4.392 4.120 -0.084 0.000 0.294 171 V C 0.628 176.713 176.094 -0.016 0.000 1.022 171 V CA -0.784 61.508 62.300 -0.014 0.000 0.850 171 V CB 1.645 33.463 31.823 -0.008 0.000 0.992 171 V HN 0.687 nan 8.190 nan 0.000 0.426 172 L N 4.758 125.972 121.223 -0.014 0.000 3.742 172 L HA -0.289 4.001 4.340 -0.084 0.000 0.431 172 L C 1.452 178.313 176.870 -0.015 0.000 1.220 172 L CA 0.711 55.543 54.840 -0.014 0.000 0.863 172 L CB -1.883 40.168 42.059 -0.014 0.000 1.751 172 L HN 1.193 nan 8.230 nan 0.000 0.922 173 G N -0.963 107.827 108.800 -0.017 0.000 2.205 173 G HA2 -0.346 3.563 3.960 -0.084 0.000 0.261 173 G HA3 -0.346 3.563 3.960 -0.084 0.000 0.261 173 G C 0.310 175.197 174.900 -0.023 0.000 0.980 173 G CA 0.749 45.838 45.100 -0.018 0.000 0.632 173 G HN 0.505 nan 8.290 nan 0.000 0.533 174 K N 0.830 121.215 120.400 -0.025 0.000 2.159 174 K HA 0.520 4.789 4.320 -0.084 0.000 0.266 174 K C 0.476 177.051 176.600 -0.041 0.000 0.975 174 K CA -0.948 55.321 56.287 -0.030 0.000 0.865 174 K CB 0.560 33.045 32.500 -0.026 0.000 1.087 174 K HN 0.237 nan 8.250 nan 0.000 0.446 175 R N 2.048 122.519 120.500 -0.049 0.000 2.421 175 R HA 0.140 4.430 4.340 -0.084 0.000 0.305 175 R C -0.672 175.587 176.300 -0.068 0.000 1.039 175 R CA -0.262 55.797 56.100 -0.069 0.000 1.003 175 R CB 0.691 30.950 30.300 -0.069 0.000 0.959 175 R HN 0.222 nan 8.270 nan 0.000 0.427 176 V N 6.326 126.189 119.914 -0.086 0.000 2.376 176 V HA 0.306 4.375 4.120 -0.084 0.000 0.287 176 V C 0.129 176.167 176.094 -0.094 0.000 1.015 176 V CA -0.604 61.654 62.300 -0.070 0.000 0.834 176 V CB 1.537 33.333 31.823 -0.044 0.000 1.001 176 V HN 0.638 nan 8.190 nan 0.000 0.428 177 I N 5.740 126.270 120.570 -0.067 0.000 2.325 177 I HA 0.497 4.617 4.170 -0.084 0.000 0.291 177 I C 0.339 176.447 176.117 -0.015 0.000 1.019 177 I CA -0.176 61.089 61.300 -0.059 0.000 1.302 177 I CB 0.966 38.937 38.000 -0.048 0.000 1.401 177 I HN 0.513 nan 8.210 nan 0.000 0.485 178 R N 5.009 125.522 120.500 0.022 0.000 2.750 178 R HA 0.502 4.791 4.340 -0.084 0.000 0.281 178 R C -0.884 175.463 176.300 0.078 0.000 0.972 178 R CA -1.008 55.127 56.100 0.059 0.000 0.912 178 R CB 2.246 32.605 30.300 0.098 0.000 1.187 178 R HN 0.433 nan 8.270 nan 0.000 0.464 179 K N 0.904 121.331 120.400 0.045 0.000 2.174 179 K HA 0.173 4.442 4.320 -0.084 0.000 0.275 179 K C -0.262 176.357 176.600 0.032 0.000 1.015 179 K CA -0.279 56.031 56.287 0.037 0.000 0.933 179 K CB 1.192 33.700 32.500 0.013 0.000 1.025 179 K HN 0.602 nan 8.250 nan 0.000 0.463 180 T N -0.542 114.033 114.554 0.035 0.000 2.817 180 T HA 0.236 4.535 4.350 -0.084 0.000 0.293 180 T C -0.548 174.146 174.700 -0.010 0.000 0.964 180 T CA -0.819 61.285 62.100 0.008 0.000 1.085 180 T CB 0.945 69.829 68.868 0.025 0.000 0.921 180 T HN 0.539 nan 8.240 nan 0.000 0.502 181 D N 2.790 123.169 120.400 -0.036 0.000 2.575 181 D HA 0.446 5.035 4.640 -0.084 0.000 0.250 181 D C -0.914 175.357 176.300 -0.048 0.000 1.279 181 D CA -0.544 53.434 54.000 -0.037 0.000 0.925 181 D CB 0.834 41.607 40.800 -0.045 0.000 1.261 181 D HN 0.569 nan 8.370 nan 0.000 0.567 182 L N 3.085 124.293 121.223 -0.025 0.000 2.317 182 L HA 0.436 4.725 4.340 -0.084 0.000 0.281 182 L C 0.604 177.465 176.870 -0.015 0.000 1.024 182 L CA -1.098 53.733 54.840 -0.016 0.000 0.810 182 L CB 1.607 43.675 42.059 0.015 0.000 1.240 182 L HN 0.463 nan 8.230 nan 0.000 0.427 183 N N 2.667 121.357 118.700 -0.016 0.000 2.417 183 N HA -0.048 4.642 4.740 -0.084 0.000 0.272 183 N C 0.681 176.191 175.510 -0.001 0.000 1.304 183 N CA 0.329 53.375 53.050 -0.008 0.000 0.906 183 N CB 0.851 39.337 38.487 -0.001 0.000 1.135 183 N HN 0.628 nan 8.380 nan 0.000 0.483 184 K N 3.359 123.759 120.400 -0.000 0.000 2.057 184 K HA -0.185 4.085 4.320 -0.084 0.000 0.207 184 K C 1.797 178.404 176.600 0.011 0.000 1.049 184 K CA 1.177 57.466 56.287 0.002 0.000 0.931 184 K CB 0.079 32.580 32.500 0.002 0.000 0.714 184 K HN 0.531 nan 8.250 nan 0.000 0.440 185 K N 1.092 121.504 120.400 0.021 0.000 2.032 185 K HA -0.188 4.081 4.320 -0.084 0.000 0.209 185 K C 2.158 178.789 176.600 0.051 0.000 1.048 185 K CA 1.163 57.473 56.287 0.039 0.000 0.927 185 K CB -0.139 32.390 32.500 0.047 0.000 0.712 185 K HN -0.009 nan 8.250 nan 0.000 0.441 186 L N 1.344 122.592 121.223 0.042 0.000 2.012 186 L HA -0.174 4.116 4.340 -0.084 0.000 0.210 186 L C 2.236 179.077 176.870 -0.047 0.000 1.073 186 L CA 1.360 56.210 54.840 0.017 0.000 0.748 186 L CB -0.566 41.497 42.059 0.006 0.000 0.891 186 L HN 0.019 nan 8.230 nan 0.000 0.431 187 V N -0.860 119.036 119.914 -0.029 0.000 2.282 187 V HA -0.370 3.700 4.120 -0.084 0.000 0.249 187 V C 2.631 178.715 176.094 -0.017 0.000 1.057 187 V CA 1.978 64.258 62.300 -0.033 0.000 1.032 187 V CB -0.576 31.236 31.823 -0.019 0.000 0.645 187 V HN 0.508 nan 8.190 nan 0.000 0.447 188 Q N 0.019 119.825 119.800 0.009 0.000 2.050 188 Q HA -0.191 4.098 4.340 -0.084 0.000 0.202 188 Q C 2.197 178.229 176.000 0.054 0.000 0.980 188 Q CA 1.954 57.774 55.803 0.029 0.000 0.840 188 Q CB -0.311 28.449 28.738 0.036 0.000 0.898 188 Q HN 0.724 nan 8.270 nan 0.000 0.424 189 E N -0.432 119.818 120.200 0.083 0.000 2.085 189 E HA -0.188 4.112 4.350 -0.084 0.000 0.194 189 E C 2.012 178.703 176.600 0.152 0.000 0.994 189 E CA 1.166 57.671 56.400 0.175 0.000 0.801 189 E CB -0.170 29.739 29.700 0.348 0.000 0.743 189 E HN 0.322 nan 8.360 nan 0.000 0.453 190 L N 0.424 121.633 121.223 -0.023 0.000 2.109 190 L HA -0.162 4.127 4.340 -0.084 0.000 0.207 190 L C 2.481 179.373 176.870 0.036 0.000 1.086 190 L CA 0.303 55.106 54.840 -0.062 0.000 0.760 190 L CB -0.235 41.698 42.059 -0.211 0.000 0.910 190 L HN 0.156 nan 8.230 nan 0.000 0.437 191 L N -0.158 121.080 121.223 0.025 0.000 1.989 191 L HA -0.225 4.064 4.340 -0.084 0.000 0.211 191 L C 2.357 179.257 176.870 0.050 0.000 1.071 191 L CA 1.769 56.629 54.840 0.032 0.000 0.749 191 L CB -0.454 41.616 42.059 0.018 0.000 0.890 191 L HN 0.080 nan 8.230 nan 0.000 0.431 192 L N -1.370 119.896 121.223 0.071 0.000 2.013 192 L HA -0.361 3.929 4.340 -0.084 0.000 0.212 192 L C 2.659 179.597 176.870 0.114 0.000 1.073 192 L CA 1.825 56.716 54.840 0.084 0.000 0.753 192 L CB -0.821 41.299 42.059 0.100 0.000 0.890 192 L HN 0.429 nan 8.230 nan 0.000 0.432 193 C N -1.589 117.820 119.300 0.182 0.000 2.413 193 C HA -0.197 4.212 4.460 -0.084 0.000 0.276 193 C C 3.287 178.334 174.990 0.096 0.000 1.248 193 C CA 1.416 60.602 59.018 0.280 0.000 1.742 193 C CB -0.735 27.265 27.740 0.433 0.000 2.017 193 C HN 0.539 nan 8.230 nan 0.000 0.481 194 S N -0.090 115.632 115.700 0.036 0.000 2.387 194 S HA -0.023 4.397 4.470 -0.084 0.000 0.226 194 S C 2.067 176.581 174.600 -0.144 0.000 1.026 194 S CA 1.201 59.351 58.200 -0.083 0.000 0.972 194 S CB -0.273 62.928 63.200 0.002 0.000 0.814 194 S HN 0.623 nan 8.310 nan 0.000 0.477 195 A N 1.293 124.075 122.820 -0.063 0.000 1.933 195 A HA -0.111 4.158 4.320 -0.084 0.000 0.218 195 A C 1.939 179.477 177.584 -0.077 0.000 1.175 195 A CA 1.531 53.529 52.037 -0.065 0.000 0.628 195 A CB -0.537 18.449 19.000 -0.023 0.000 0.814 195 A HN 0.658 nan 8.150 nan 0.000 0.444 196 E N -0.195 119.974 120.200 -0.051 0.000 2.047 196 E HA -0.129 4.170 4.350 -0.084 0.000 0.191 196 E C 2.009 178.515 176.600 -0.157 0.000 0.987 196 E CA 1.036 57.408 56.400 -0.047 0.000 0.799 196 E CB -0.298 29.437 29.700 0.059 0.000 0.752 196 E HN 0.608 nan 8.360 nan 0.000 0.449 197 L N 0.430 121.473 121.223 -0.300 0.000 1.994 197 L HA -0.140 4.150 4.340 -0.084 0.000 0.208 197 L C 1.626 178.285 176.870 -0.352 0.000 1.071 197 L CA 0.814 55.388 54.840 -0.443 0.000 0.745 197 L CB -0.191 41.498 42.059 -0.617 0.000 0.892 197 L HN 0.117 nan 8.230 nan 0.000 0.431 198 S N -0.708 114.781 115.700 -0.352 0.000 3.581 198 S HA -0.230 4.189 4.470 -0.084 0.000 0.354 198 S C 0.928 175.339 174.600 -0.315 0.000 1.059 198 S CA 1.012 59.042 58.200 -0.284 0.000 1.060 198 S CB -0.933 62.167 63.200 -0.166 0.000 0.908 198 S HN 0.579 nan 8.310 nan 0.000 0.475 199 E N -0.749 119.130 120.200 -0.535 0.000 2.452 199 E HA 0.268 4.568 4.350 -0.084 0.000 0.197 199 E C 0.181 176.633 176.600 -0.247 0.000 1.022 199 E CA 0.672 56.836 56.400 -0.394 0.000 0.890 199 E CB 0.348 29.833 29.700 -0.359 0.000 0.918 199 E HN 0.742 nan 8.360 nan 0.000 0.496 200 F N -2.692 117.232 119.950 -0.043 0.000 2.719 200 F HA 0.339 4.815 4.527 -0.086 0.000 0.309 200 F C -0.504 175.266 175.800 -0.049 0.000 1.138 200 F CA -1.575 56.399 58.000 -0.044 0.000 0.943 200 F CB 0.491 39.462 39.000 -0.050 0.000 1.304 200 F HN -0.443 nan 8.300 nan 0.000 0.445 201 T N 1.599 116.260 114.554 0.178 0.000 2.867 201 T HA 0.396 4.695 4.350 -0.084 0.000 0.297 201 T C -0.210 174.583 174.700 0.155 0.000 0.989 201 T CA 0.343 62.503 62.100 0.100 0.000 1.159 201 T CB 0.104 68.998 68.868 0.043 0.000 0.928 201 T HN 0.690 nan 8.240 nan 0.000 0.538 202 T N 3.311 117.929 114.554 0.108 0.000 2.848 202 T HA 0.633 4.932 4.350 -0.084 0.000 0.285 202 T C -0.072 174.651 174.700 0.038 0.000 0.995 202 T CA -0.764 61.399 62.100 0.105 0.000 0.970 202 T CB 1.411 70.357 68.868 0.129 0.000 0.976 202 T HN 0.605 nan 8.240 nan 0.000 0.441 203 V N 0.433 120.357 119.914 0.016 0.000 3.074 203 V HA 0.937 5.007 4.120 -0.084 0.000 0.314 203 V C -1.044 175.040 176.094 -0.017 0.000 1.117 203 V CA -0.911 61.386 62.300 -0.006 0.000 1.014 203 V CB 2.045 33.857 31.823 -0.018 0.000 1.057 203 V HN 0.591 nan 8.190 nan 0.000 0.438 204 V N 2.066 121.963 119.914 -0.028 0.000 2.409 204 V HA 0.947 5.017 4.120 -0.084 0.000 0.291 204 V C 0.674 176.734 176.094 -0.057 0.000 1.020 204 V CA 0.707 62.985 62.300 -0.036 0.000 0.848 204 V CB 0.769 32.575 31.823 -0.028 0.000 0.990 204 V HN 1.478 nan 8.190 nan 0.000 0.430 205 G N 3.333 112.094 108.800 -0.064 0.000 2.687 205 G HA2 0.485 4.394 3.960 -0.084 0.000 0.291 205 G HA3 0.485 4.394 3.960 -0.084 0.000 0.291 205 G C -1.421 173.434 174.900 -0.076 0.000 1.420 205 G CA -0.823 44.222 45.100 -0.091 0.000 0.796 205 G HN 0.478 nan 8.290 nan 0.000 0.485 206 N N -0.102 118.543 118.700 -0.091 0.000 2.524 206 N HA 0.603 5.292 4.740 -0.084 0.000 0.283 206 N C -0.553 174.924 175.510 -0.054 0.000 1.142 206 N CA 0.088 53.102 53.050 -0.060 0.000 0.984 206 N CB 1.539 39.993 38.487 -0.054 0.000 1.155 206 N HN 0.337 nan 8.380 nan 0.000 0.467 207 T N 1.307 115.848 114.554 -0.022 0.000 2.809 207 T HA 0.327 4.626 4.350 -0.084 0.000 0.284 207 T C -0.042 174.670 174.700 0.020 0.000 0.992 207 T CA -0.511 61.581 62.100 -0.013 0.000 0.957 207 T CB 0.774 69.632 68.868 -0.016 0.000 0.942 207 T HN 0.297 nan 8.240 nan 0.000 0.439 208 M N 3.389 123.008 119.600 0.032 0.000 2.144 208 M HA 0.472 4.901 4.480 -0.084 0.000 0.356 208 M C -0.582 175.762 176.300 0.073 0.000 1.217 208 M CA -0.500 54.849 55.300 0.081 0.000 1.087 208 M CB 0.332 33.008 32.600 0.127 0.000 1.609 208 M HN 0.686 nan 8.290 nan 0.000 0.467 209 C N 4.970 124.321 119.300 0.085 0.000 2.330 209 C HA 0.833 5.243 4.460 -0.084 0.000 0.344 209 C C 0.300 175.351 174.990 0.101 0.000 1.273 209 C CA -0.066 59.001 59.018 0.081 0.000 1.879 209 C CB 0.554 28.340 27.740 0.078 0.000 2.376 209 C HN 0.947 nan 8.230 nan 0.000 0.534 210 T N 3.321 117.932 114.554 0.095 0.000 2.916 210 T HA 0.510 4.809 4.350 -0.084 0.000 0.292 210 T C 0.221 174.984 174.700 0.104 0.000 1.055 210 T CA -0.768 61.390 62.100 0.097 0.000 1.009 210 T CB 1.225 70.144 68.868 0.085 0.000 1.118 210 T HN 0.532 nan 8.240 nan 0.000 0.497 211 L N 0.309 121.592 121.223 0.100 0.000 2.607 211 L HA 0.428 4.718 4.340 -0.084 0.000 0.228 211 L C 0.601 177.542 176.870 0.117 0.000 1.123 211 L CA 0.179 55.082 54.840 0.105 0.000 0.890 211 L CB 0.105 42.218 42.059 0.091 0.000 1.103 211 L HN 0.758 nan 8.230 nan 0.000 0.468 212 D N -1.632 118.847 120.400 0.131 0.000 2.837 212 D HA 0.036 4.626 4.640 -0.084 0.000 0.220 212 D C -0.482 175.930 176.300 0.187 0.000 1.236 212 D CA -0.515 53.588 54.000 0.172 0.000 0.838 212 D CB 2.130 43.023 40.800 0.155 0.000 1.647 212 D HN -0.096 nan 8.370 nan 0.000 0.486 213 F N 2.614 122.585 119.950 0.035 0.000 2.569 213 F HA 0.126 4.602 4.527 -0.086 0.000 0.295 213 F C 0.429 176.074 175.800 -0.258 0.000 1.115 213 F CA 0.785 58.709 58.000 -0.128 0.000 1.450 213 F CB 0.280 39.154 39.000 -0.210 0.000 1.107 213 F HN 0.355 nan 8.300 nan 0.000 0.563 214 Y N 0.284 120.692 120.300 0.180 0.000 2.435 214 Y HA 0.114 4.614 4.550 -0.083 0.000 0.251 214 Y C 2.381 178.349 175.900 0.114 0.000 1.077 214 Y CA 0.864 59.035 58.100 0.118 0.000 1.243 214 Y CB -0.954 37.608 38.460 0.169 0.000 1.107 214 Y HN -0.232 nan 8.280 nan 0.000 0.496 215 E N 0.051 120.443 120.200 0.321 0.000 2.153 215 E HA -0.149 4.151 4.350 -0.084 0.000 0.194 215 E C 2.192 178.877 176.600 0.141 0.000 0.988 215 E CA 0.995 57.574 56.400 0.299 0.000 0.811 215 E CB -0.418 29.434 29.700 0.255 0.000 0.746 215 E HN 0.609 nan 8.360 nan 0.000 0.466 216 G N 0.520 109.383 108.800 0.106 0.000 2.534 216 G HA2 -0.219 3.691 3.960 -0.084 0.000 0.217 216 G HA3 -0.219 3.691 3.960 -0.084 0.000 0.217 216 G C 1.231 176.144 174.900 0.021 0.000 1.128 216 G CA 0.198 45.327 45.100 0.047 0.000 0.784 216 G HN 0.184 nan 8.290 nan 0.000 0.542 217 Q N -0.761 119.032 119.800 -0.012 0.000 2.179 217 Q HA 0.305 4.595 4.340 -0.084 0.000 0.213 217 Q C 1.286 177.277 176.000 -0.014 0.000 0.833 217 Q CA 0.138 55.913 55.803 -0.046 0.000 0.990 217 Q CB 1.004 29.607 28.738 -0.225 0.000 1.132 217 Q HN 0.388 nan 8.270 nan 0.000 0.493 218 G N 2.103 110.898 108.800 -0.009 0.000 2.176 218 G HA2 -0.306 3.603 3.960 -0.084 0.000 0.252 218 G HA3 -0.306 3.603 3.960 -0.084 0.000 0.252 218 G C -0.001 175.002 174.900 0.171 0.000 1.024 218 G CA 0.014 45.086 45.100 -0.046 0.000 0.755 218 G HN 0.204 nan 8.290 nan 0.000 0.507 219 R N -0.954 119.661 120.500 0.191 0.000 2.641 219 R HA 0.495 4.784 4.340 -0.084 0.000 0.269 219 R C 1.474 177.945 176.300 0.286 0.000 1.074 219 R CA -0.215 56.002 56.100 0.195 0.000 1.133 219 R CB 0.394 30.765 30.300 0.117 0.000 1.029 219 R HN 0.247 nan 8.270 nan 0.000 0.488 220 L N 1.242 122.575 121.223 0.184 0.000 2.616 220 L HA 0.037 4.327 4.340 -0.084 0.000 0.229 220 L C 0.768 177.672 176.870 0.058 0.000 1.110 220 L CA 0.257 55.142 54.840 0.075 0.000 0.884 220 L CB 0.056 42.155 42.059 0.067 0.000 1.115 220 L HN 0.677 nan 8.230 nan 0.000 0.481 221 D N -0.229 120.260 120.400 0.148 0.000 2.463 221 D HA 0.092 4.681 4.640 -0.084 0.000 0.224 221 D C 0.817 177.151 176.300 0.056 0.000 1.174 221 D CA -0.110 53.965 54.000 0.125 0.000 0.829 221 D CB 0.061 40.967 40.800 0.176 0.000 0.993 221 D HN 0.039 nan 8.370 nan 0.000 0.497 222 G N -0.199 108.613 108.800 0.021 0.000 2.588 222 G HA2 0.401 4.311 3.960 -0.084 0.000 0.278 222 G HA3 0.401 4.311 3.960 -0.084 0.000 0.278 222 G C 0.991 175.757 174.900 -0.222 0.000 1.307 222 G CA -0.167 44.755 45.100 -0.297 0.000 1.016 222 G HN 0.166 nan 8.290 nan 0.000 0.503 223 A N -1.151 121.526 122.820 -0.239 0.000 2.066 223 A HA 0.341 4.611 4.320 -0.084 0.000 0.218 223 A C 0.896 178.426 177.584 -0.089 0.000 1.157 223 A CA 0.671 52.626 52.037 -0.138 0.000 0.670 223 A CB -0.313 18.615 19.000 -0.119 0.000 0.804 223 A HN 0.383 nan 8.150 nan 0.000 0.453 224 L N -1.722 119.455 121.223 -0.076 0.000 2.408 224 L HA 0.562 4.851 4.340 -0.084 0.000 0.268 224 L C -1.058 175.759 176.870 -0.089 0.000 0.986 224 L CA -0.748 54.057 54.840 -0.060 0.000 0.820 224 L CB 2.257 44.303 42.059 -0.022 0.000 1.303 224 L HN 0.100 nan 8.230 nan 0.000 0.411 225 C N 1.234 120.438 119.300 -0.161 0.000 2.705 225 C HA 0.416 4.826 4.460 -0.084 0.000 0.369 225 C C 0.695 175.453 174.990 -0.387 0.000 1.069 225 C CA -0.432 58.361 59.018 -0.376 0.000 1.260 225 C CB 1.050 28.530 27.740 -0.432 0.000 1.764 225 C HN 0.910 nan 8.230 nan 0.000 0.469 226 S N 3.457 118.920 115.700 -0.397 0.000 2.583 226 S HA 0.462 4.881 4.470 -0.084 0.000 0.239 226 S C -0.361 174.244 174.600 0.009 0.000 0.966 226 S CA -0.297 57.839 58.200 -0.106 0.000 0.973 226 S CB -0.426 62.810 63.200 0.059 0.000 0.794 226 S HN 1.098 nan 8.310 nan 0.000 0.463 227 Y N -1.797 118.502 120.300 -0.001 0.000 2.750 227 Y HA 0.737 5.236 4.550 -0.084 0.000 0.335 227 Y C -0.423 175.482 175.900 0.008 0.000 1.252 227 Y CA -1.214 56.886 58.100 -0.000 0.000 1.064 227 Y CB 0.226 38.680 38.460 -0.010 0.000 1.321 227 Y HN 0.064 nan 8.280 nan 0.000 0.451 228 T N -2.897 111.806 114.554 0.248 0.000 2.923 228 T HA 0.269 4.568 4.350 -0.084 0.000 0.281 228 T C 0.689 175.504 174.700 0.191 0.000 0.995 228 T CA -0.157 62.029 62.100 0.144 0.000 0.985 228 T CB 1.788 70.712 68.868 0.093 0.000 1.114 228 T HN 0.964 nan 8.240 nan 0.000 0.548 229 E N 0.039 120.308 120.200 0.115 0.000 2.267 229 E HA -0.172 4.127 4.350 -0.084 0.000 0.197 229 E C 1.490 178.145 176.600 0.091 0.000 0.998 229 E CA 1.094 57.555 56.400 0.103 0.000 0.830 229 E CB 0.013 29.751 29.700 0.063 0.000 0.751 229 E HN 0.620 nan 8.360 nan 0.000 0.491 230 K N -0.405 120.046 120.400 0.085 0.000 2.335 230 K HA 0.022 4.292 4.320 -0.084 0.000 0.195 230 K C 1.521 178.163 176.600 0.070 0.000 1.058 230 K CA 0.522 56.847 56.287 0.063 0.000 0.988 230 K CB 0.372 32.900 32.500 0.048 0.000 0.880 230 K HN -0.010 nan 8.250 nan 0.000 0.513 231 D N 1.521 121.974 120.400 0.089 0.000 2.123 231 D HA -0.210 4.380 4.640 -0.084 0.000 0.196 231 D C 1.691 178.016 176.300 0.042 0.000 0.992 231 D CA 1.221 55.263 54.000 0.070 0.000 0.833 231 D CB 0.074 40.934 40.800 0.100 0.000 0.954 231 D HN 0.146 nan 8.370 nan 0.000 0.455 232 K N 0.509 120.946 120.400 0.061 0.000 2.001 232 K HA -0.195 4.074 4.320 -0.084 0.000 0.208 232 K C 2.031 178.684 176.600 0.088 0.000 1.048 232 K CA 1.146 57.461 56.287 0.048 0.000 0.932 232 K CB -0.078 32.492 32.500 0.117 0.000 0.715 232 K HN -0.125 nan 8.250 nan 0.000 0.437 233 Q N 0.467 120.308 119.800 0.068 0.000 2.181 233 Q HA -0.038 4.251 4.340 -0.084 0.000 0.205 233 Q C 1.740 177.759 176.000 0.031 0.000 0.980 233 Q CA 1.994 57.819 55.803 0.038 0.000 0.862 233 Q CB -0.308 28.445 28.738 0.027 0.000 0.905 233 Q HN 0.499 nan 8.270 nan 0.000 0.429 234 A N -1.532 121.323 122.820 0.058 0.000 2.081 234 A HA -0.064 4.206 4.320 -0.084 0.000 0.214 234 A C 1.762 179.405 177.584 0.098 0.000 1.158 234 A CA 0.689 52.760 52.037 0.057 0.000 0.724 234 A CB -0.560 18.477 19.000 0.061 0.000 0.826 234 A HN 0.496 nan 8.150 nan 0.000 0.463 235 Y N 0.634 120.933 120.300 -0.001 0.000 2.220 235 Y HA -0.027 4.472 4.550 -0.085 0.000 0.291 235 Y C 1.833 177.744 175.900 0.019 0.000 1.129 235 Y CA 1.424 59.544 58.100 0.033 0.000 1.161 235 Y CB -0.224 38.233 38.460 -0.005 0.000 0.997 235 Y HN 0.199 nan 8.280 nan 0.000 0.522 236 L N -0.165 121.032 121.223 -0.044 0.000 2.017 236 L HA -0.191 4.098 4.340 -0.084 0.000 0.208 236 L C 2.492 179.263 176.870 -0.165 0.000 1.073 236 L CA 1.514 56.271 54.840 -0.139 0.000 0.745 236 L CB -0.605 41.431 42.059 -0.037 0.000 0.894 236 L HN 0.186 nan 8.230 nan 0.000 0.432 237 E N 0.391 120.529 120.200 -0.104 0.000 2.085 237 E HA -0.234 4.065 4.350 -0.084 0.000 0.194 237 E C 2.286 178.817 176.600 -0.114 0.000 0.994 237 E CA 1.430 57.774 56.400 -0.093 0.000 0.801 237 E CB -0.254 29.403 29.700 -0.073 0.000 0.743 237 E HN 0.475 nan 8.360 nan 0.000 0.453 238 A N 1.783 124.515 122.820 -0.146 0.000 1.892 238 A HA -0.199 4.071 4.320 -0.084 0.000 0.218 238 A C 2.482 179.731 177.584 -0.559 0.000 1.188 238 A CA 2.534 54.456 52.037 -0.192 0.000 0.631 238 A CB -0.770 18.213 19.000 -0.027 0.000 0.822 238 A HN 0.297 nan 8.150 nan 0.000 0.447 239 A N -1.607 120.668 122.820 -0.909 0.000 1.865 239 A HA -0.180 4.089 4.320 -0.084 0.000 0.217 239 A C 2.173 179.344 177.584 -0.688 0.000 1.191 239 A CA 1.802 53.012 52.037 -1.378 0.000 0.623 239 A CB -0.995 17.436 19.000 -0.949 0.000 0.826 239 A HN 0.751 nan 8.150 nan 0.000 0.444 240 Y N 0.517 120.543 120.300 -0.456 0.000 2.114 240 Y HA -0.195 4.306 4.550 -0.082 0.000 0.282 240 Y C 2.684 178.440 175.900 -0.239 0.000 1.165 240 Y CA 1.716 59.648 58.100 -0.280 0.000 1.148 240 Y CB -0.384 37.958 38.460 -0.195 0.000 0.972 240 Y HN 0.327 nan 8.280 nan 0.000 0.504 241 A N 0.019 122.810 122.820 -0.047 0.000 1.972 241 A HA -0.074 4.196 4.320 -0.084 0.000 0.219 241 A C 2.164 179.660 177.584 -0.147 0.000 1.169 241 A CA 1.544 53.547 52.037 -0.056 0.000 0.635 241 A CB -1.243 17.737 19.000 -0.032 0.000 0.810 241 A HN 0.556 nan 8.150 nan 0.000 0.446 242 A N -2.059 120.611 122.820 -0.249 0.000 2.238 242 A HA 0.432 4.701 4.320 -0.084 0.000 0.208 242 A C 1.627 179.106 177.584 -0.175 0.000 1.177 242 A CA 1.170 53.100 52.037 -0.177 0.000 0.804 242 A CB -0.748 18.170 19.000 -0.137 0.000 0.823 242 A HN 1.796 nan 8.150 nan 0.000 0.482 243 G N -1.957 106.688 108.800 -0.259 0.000 2.184 243 G HA2 -0.167 3.743 3.960 -0.084 0.000 0.206 243 G HA3 -0.167 3.743 3.960 -0.084 0.000 0.206 243 G C 0.115 174.848 174.900 -0.279 0.000 0.995 243 G CA -0.066 44.884 45.100 -0.250 0.000 0.651 243 G HN 0.668 nan 8.290 nan 0.000 0.511 244 V N 1.651 121.374 119.914 -0.318 0.000 2.555 244 V HA 0.506 4.575 4.120 -0.084 0.000 0.286 244 V C 1.341 177.272 176.094 -0.272 0.000 1.044 244 V CA 0.007 62.156 62.300 -0.252 0.000 1.026 244 V CB 1.462 33.128 31.823 -0.261 0.000 0.981 244 V HN 0.282 nan 8.190 nan 0.000 0.480 245 R N 2.668 123.060 120.500 -0.179 0.000 2.453 245 R HA 0.250 4.539 4.340 -0.084 0.000 0.233 245 R C 0.215 176.479 176.300 -0.061 0.000 0.895 245 R CA 0.085 56.108 56.100 -0.129 0.000 1.028 245 R CB 0.215 30.437 30.300 -0.130 0.000 1.255 245 R HN 0.897 nan 8.270 nan 0.000 0.571 246 N N -0.025 118.639 118.700 -0.060 0.000 2.825 246 N HA 0.336 5.026 4.740 -0.084 0.000 0.253 246 N C -1.069 174.425 175.510 -0.027 0.000 1.426 246 N CA -0.641 52.385 53.050 -0.040 0.000 0.851 246 N CB 1.565 40.028 38.487 -0.040 0.000 1.470 246 N HN -0.149 nan 8.380 nan 0.000 0.517 247 I N -0.174 120.385 120.570 -0.019 0.000 2.534 247 I HA 0.444 4.563 4.170 -0.084 0.000 0.288 247 I C -0.690 175.430 176.117 0.004 0.000 1.077 247 I CA -0.438 60.860 61.300 -0.004 0.000 1.051 247 I CB 1.993 39.985 38.000 -0.014 0.000 1.234 247 I HN 0.814 nan 8.210 nan 0.000 0.425 248 E N 5.102 125.316 120.200 0.024 0.000 2.310 248 E HA 0.545 4.844 4.350 -0.084 0.000 0.243 248 E C -0.755 175.881 176.600 0.059 0.000 1.027 248 E CA -0.775 55.653 56.400 0.046 0.000 0.887 248 E CB 1.082 30.797 29.700 0.025 0.000 1.828 248 E HN 0.431 nan 8.360 nan 0.000 0.456 249 M N -0.680 118.957 119.600 0.061 0.000 2.289 249 M HA 0.356 4.786 4.480 -0.084 0.000 0.335 249 M C -0.207 176.109 176.300 0.027 0.000 0.961 249 M CA 0.223 55.564 55.300 0.069 0.000 1.018 249 M CB 0.626 33.291 32.600 0.108 0.000 1.678 249 M HN 0.486 nan 8.290 nan 0.000 0.589 250 E N -0.261 119.924 120.200 -0.026 0.000 2.639 250 E HA 0.072 4.371 4.350 -0.084 0.000 0.225 250 E C 1.696 178.221 176.600 -0.125 0.000 0.921 250 E CA 0.356 56.689 56.400 -0.112 0.000 1.184 250 E CB 0.486 30.044 29.700 -0.236 0.000 1.160 250 E HN 0.314 nan 8.360 nan 0.000 0.547 251 S N 0.293 115.947 115.700 -0.078 0.000 2.402 251 S HA -0.205 4.214 4.470 -0.084 0.000 0.229 251 S C 2.081 176.679 174.600 -0.004 0.000 1.021 251 S CA 1.403 59.581 58.200 -0.035 0.000 0.974 251 S CB -0.414 62.773 63.200 -0.021 0.000 0.800 251 S HN 0.247 nan 8.310 nan 0.000 0.484 252 S N 1.256 116.918 115.700 -0.063 0.000 2.357 252 S HA 0.038 4.457 4.470 -0.084 0.000 0.221 252 S C 1.901 176.236 174.600 -0.441 0.000 1.031 252 S CA 0.768 58.901 58.200 -0.112 0.000 0.982 252 S CB -1.043 62.191 63.200 0.056 0.000 0.853 252 S HN 0.386 nan 8.310 nan 0.000 0.458 253 V N 0.979 120.462 119.914 -0.718 0.000 2.427 253 V HA -0.027 4.042 4.120 -0.084 0.000 0.248 253 V C 1.997 177.821 176.094 -0.451 0.000 1.051 253 V CA 1.895 63.588 62.300 -1.011 0.000 1.048 253 V CB -0.809 30.501 31.823 -0.856 0.000 0.666 253 V HN 0.532 nan 8.190 nan 0.000 0.456 254 F N 1.669 121.386 119.950 -0.389 0.000 2.095 254 F HA -0.163 4.344 4.527 -0.033 0.000 0.298 254 F C 2.217 177.882 175.800 -0.225 0.000 1.104 254 F CA 2.197 60.029 58.000 -0.279 0.000 1.232 254 F CB -0.702 38.156 39.000 -0.237 0.000 0.987 254 F HN 0.187 nan 8.300 nan 0.000 0.475 255 A N -0.219 122.528 122.820 -0.122 0.000 2.015 255 A HA 0.146 4.416 4.320 -0.084 0.000 0.219 255 A C 2.132 179.599 177.584 -0.195 0.000 1.163 255 A CA 1.250 53.191 52.037 -0.160 0.000 0.646 255 A CB -1.261 17.725 19.000 -0.023 0.000 0.806 255 A HN 0.482 nan 8.150 nan 0.000 0.448 256 A N -1.632 121.054 122.820 -0.224 0.000 2.238 256 A HA 0.430 4.700 4.320 -0.084 0.000 0.210 256 A C 1.864 179.338 177.584 -0.184 0.000 1.179 256 A CA 0.708 52.652 52.037 -0.155 0.000 0.827 256 A CB -0.218 18.740 19.000 -0.070 0.000 0.856 256 A HN 0.482 nan 8.150 nan 0.000 0.488 257 M N -2.299 117.133 119.600 -0.280 0.000 2.838 257 M HA 0.031 4.460 4.480 -0.084 0.000 0.251 257 M C 1.940 178.067 176.300 -0.289 0.000 1.393 257 M CA 0.544 55.678 55.300 -0.278 0.000 1.196 257 M CB 0.037 32.432 32.600 -0.341 0.000 1.276 257 M HN 0.414 nan 8.290 nan 0.000 0.541 258 C N 0.737 119.803 119.300 -0.389 0.000 2.453 258 C HA -0.115 4.294 4.460 -0.084 0.000 0.277 258 C C 3.209 178.041 174.990 -0.264 0.000 1.262 258 C CA 1.681 60.463 59.018 -0.392 0.000 1.718 258 C CB -0.947 26.401 27.740 -0.654 0.000 2.031 258 C HN 0.694 nan 8.230 nan 0.000 0.480 259 S N 2.233 117.791 115.700 -0.237 0.000 2.359 259 S HA -0.172 4.248 4.470 -0.084 0.000 0.224 259 S C 1.999 176.526 174.600 -0.121 0.000 1.035 259 S CA 1.646 59.754 58.200 -0.153 0.000 1.018 259 S CB -0.744 62.380 63.200 -0.125 0.000 0.876 259 S HN 0.632 nan 8.310 nan 0.000 0.448 260 A N 0.095 122.840 122.820 -0.125 0.000 2.019 260 A HA 0.009 4.278 4.320 -0.084 0.000 0.219 260 A C 2.059 179.581 177.584 -0.102 0.000 1.164 260 A CA 1.300 53.278 52.037 -0.099 0.000 0.644 260 A CB -1.111 17.834 19.000 -0.092 0.000 0.805 260 A HN 0.721 nan 8.150 nan 0.000 0.449 261 C N -1.109 118.116 119.300 -0.125 0.000 2.780 261 C HA 0.517 4.927 4.460 -0.084 0.000 0.287 261 C C 1.734 176.668 174.990 -0.093 0.000 1.288 261 C CA -0.069 58.879 59.018 -0.117 0.000 1.713 261 C CB -1.054 26.600 27.740 -0.145 0.000 1.955 261 C HN 1.059 nan 8.230 nan 0.000 0.613 262 G N 0.985 109.732 108.800 -0.088 0.000 2.137 262 G HA2 -0.210 3.699 3.960 -0.084 0.000 0.237 262 G HA3 -0.210 3.699 3.960 -0.084 0.000 0.237 262 G C -0.372 174.484 174.900 -0.073 0.000 1.002 262 G CA -0.137 44.922 45.100 -0.067 0.000 0.702 262 G HN 0.413 nan 8.290 nan 0.000 0.515 263 L N 0.034 121.195 121.223 -0.103 0.000 2.343 263 L HA 0.550 4.839 4.340 -0.084 0.000 0.275 263 L C 0.710 177.517 176.870 -0.104 0.000 1.056 263 L CA -0.402 54.373 54.840 -0.107 0.000 0.804 263 L CB 1.499 43.472 42.059 -0.144 0.000 1.203 263 L HN 0.268 nan 8.230 nan 0.000 0.440 264 Q N 2.092 121.849 119.800 -0.071 0.000 2.349 264 Q HA 0.667 4.956 4.340 -0.084 0.000 0.254 264 Q C -0.619 175.361 176.000 -0.034 0.000 0.980 264 Q CA -0.413 55.364 55.803 -0.044 0.000 0.924 264 Q CB 1.394 30.129 28.738 -0.005 0.000 1.209 264 Q HN 0.702 nan 8.270 nan 0.000 0.445 265 A N 2.060 124.841 122.820 -0.064 0.000 2.317 265 A HA 0.877 5.146 4.320 -0.084 0.000 0.327 265 A C -0.897 176.735 177.584 0.079 0.000 1.178 265 A CA -0.420 51.591 52.037 -0.044 0.000 0.817 265 A CB 1.245 20.056 19.000 -0.316 0.000 1.189 265 A HN 0.724 nan 8.150 nan 0.000 0.489 266 A N 1.253 124.193 122.820 0.200 0.000 2.469 266 A HA 0.774 5.043 4.320 -0.084 0.000 0.299 266 A C -1.144 176.528 177.584 0.148 0.000 1.098 266 A CA -0.512 51.600 52.037 0.125 0.000 0.737 266 A CB 1.551 20.544 19.000 -0.012 0.000 1.312 266 A HN 1.251 nan 8.150 nan 0.000 0.414 267 V N 0.863 120.795 119.914 0.030 0.000 2.588 267 V HA 0.595 4.664 4.120 -0.084 0.000 0.304 267 V C -0.841 175.203 176.094 -0.083 0.000 1.042 267 V CA -0.494 61.755 62.300 -0.085 0.000 0.877 267 V CB 1.664 33.434 31.823 -0.089 0.000 0.996 267 V HN 0.694 nan 8.190 nan 0.000 0.425 268 V N 3.611 123.459 119.914 -0.109 0.000 2.419 268 V HA 0.422 4.491 4.120 -0.084 0.000 0.287 268 V C -0.428 175.606 176.094 -0.099 0.000 1.017 268 V CA -0.330 61.917 62.300 -0.088 0.000 0.844 268 V CB 1.446 33.225 31.823 -0.073 0.000 1.011 268 V HN 0.983 nan 8.190 nan 0.000 0.429 269 C N 3.867 123.112 119.300 -0.091 0.000 2.561 269 C HA 0.734 5.144 4.460 -0.084 0.000 0.319 269 C C 0.311 175.237 174.990 -0.106 0.000 1.198 269 C CA -0.708 58.256 59.018 -0.090 0.000 1.665 269 C CB 1.929 29.628 27.740 -0.069 0.000 2.258 269 C HN 0.680 nan 8.230 nan 0.000 0.493 270 V N 3.222 123.067 119.914 -0.115 0.000 2.644 270 V HA 0.613 4.682 4.120 -0.084 0.000 0.295 270 V C 0.499 176.530 176.094 -0.106 0.000 1.053 270 V CA 0.130 62.338 62.300 -0.153 0.000 0.987 270 V CB 2.082 33.794 31.823 -0.186 0.000 1.006 270 V HN 1.073 nan 8.190 nan 0.000 0.472 271 T N 4.816 119.287 114.554 -0.138 0.000 2.856 271 T HA 0.426 4.726 4.350 -0.084 0.000 0.292 271 T C 0.655 175.316 174.700 -0.065 0.000 0.980 271 T CA -0.483 61.565 62.100 -0.088 0.000 1.091 271 T CB 1.036 69.852 68.868 -0.086 0.000 0.936 271 T HN 0.532 nan 8.240 nan 0.000 0.503 272 L N 2.482 123.733 121.223 0.046 0.000 2.590 272 L HA 0.451 4.740 4.340 -0.084 0.000 0.227 272 L C 0.411 177.383 176.870 0.169 0.000 1.099 272 L CA -0.163 54.785 54.840 0.178 0.000 0.872 272 L CB -0.225 41.934 42.059 0.166 0.000 1.088 272 L HN 0.694 nan 8.230 nan 0.000 0.479 273 L N -4.688 116.585 121.223 0.082 0.000 2.869 273 L HA 0.551 4.841 4.340 -0.084 0.000 0.265 273 L C -1.538 175.345 176.870 0.023 0.000 1.011 273 L CA -0.943 53.936 54.840 0.066 0.000 0.913 273 L CB 1.699 43.796 42.059 0.062 0.000 1.490 273 L HN -0.284 nan 8.230 nan 0.000 0.410 274 N N 1.212 119.922 118.700 0.018 0.000 2.422 274 N HA 0.350 5.040 4.740 -0.084 0.000 0.266 274 N C 0.230 175.738 175.510 -0.003 0.000 1.007 274 N CA -0.454 52.597 53.050 0.001 0.000 0.941 274 N CB 1.360 39.845 38.487 -0.003 0.000 1.115 274 N HN 0.630 nan 8.380 nan 0.000 0.492 275 R N 3.210 123.702 120.500 -0.012 0.000 2.299 275 R HA 0.142 4.431 4.340 -0.084 0.000 0.197 275 R C 1.182 177.474 176.300 -0.013 0.000 0.971 275 R CA 0.199 56.289 56.100 -0.017 0.000 1.030 275 R CB -0.178 30.104 30.300 -0.030 0.000 0.932 275 R HN 0.645 nan 8.270 nan 0.000 0.477 276 L N -0.079 121.130 121.223 -0.022 0.000 2.313 276 L HA -0.034 4.256 4.340 -0.084 0.000 0.214 276 L C 1.324 178.183 176.870 -0.018 0.000 1.119 276 L CA 1.142 55.962 54.840 -0.032 0.000 0.809 276 L CB -0.049 41.969 42.059 -0.068 0.000 0.933 276 L HN 0.118 nan 8.230 nan 0.000 0.449 277 E N -0.720 119.474 120.200 -0.010 0.000 2.476 277 E HA 0.249 4.549 4.350 -0.084 0.000 0.199 277 E C 0.704 177.312 176.600 0.012 0.000 1.021 277 E CA 0.197 56.596 56.400 -0.000 0.000 0.907 277 E CB 0.879 30.579 29.700 0.001 0.000 0.974 277 E HN 0.409 nan 8.360 nan 0.000 0.489 278 G N -0.198 108.611 108.800 0.015 0.000 2.321 278 G HA2 0.054 3.964 3.960 -0.084 0.000 0.296 278 G HA3 0.054 3.964 3.960 -0.084 0.000 0.296 278 G C -1.054 173.860 174.900 0.023 0.000 1.287 278 G CA -0.507 44.609 45.100 0.026 0.000 0.846 278 G HN -0.081 nan 8.290 nan 0.000 0.508 279 D N -0.919 119.503 120.400 0.036 0.000 2.526 279 D HA 0.113 4.702 4.640 -0.084 0.000 0.293 279 D C 0.541 176.876 176.300 0.059 0.000 1.081 279 D CA 0.299 54.317 54.000 0.030 0.000 0.924 279 D CB 0.312 41.149 40.800 0.061 0.000 1.498 279 D HN 0.291 nan 8.370 nan 0.000 0.497 280 Q N 1.032 120.883 119.800 0.086 0.000 2.361 280 Q HA 0.177 4.466 4.340 -0.084 0.000 0.276 280 Q C 0.346 176.404 176.000 0.097 0.000 1.022 280 Q CA 0.430 56.299 55.803 0.109 0.000 0.898 280 Q CB 1.535 30.327 28.738 0.091 0.000 1.246 280 Q HN 0.273 nan 8.270 nan 0.000 0.410 281 I N 2.246 122.886 120.570 0.117 0.000 2.241 281 I HA -0.010 4.109 4.170 -0.084 0.000 0.294 281 I C 0.829 176.988 176.117 0.069 0.000 1.145 281 I CA 0.062 61.423 61.300 0.100 0.000 1.261 281 I CB 0.112 38.188 38.000 0.126 0.000 1.475 281 I HN 0.533 nan 8.210 nan 0.000 0.533 282 S N 1.037 116.770 115.700 0.054 0.000 2.539 282 S HA 0.168 4.588 4.470 -0.084 0.000 0.221 282 S C 0.751 175.359 174.600 0.014 0.000 0.987 282 S CA -0.560 57.662 58.200 0.035 0.000 0.929 282 S CB 0.043 63.265 63.200 0.037 0.000 0.832 282 S HN 0.449 nan 8.310 nan 0.000 0.492 283 S N 4.167 119.870 115.700 0.005 0.000 2.573 283 S HA 0.288 4.707 4.470 -0.084 0.000 0.277 283 S C -2.294 172.271 174.600 -0.058 0.000 1.346 283 S CA -0.581 57.597 58.200 -0.037 0.000 1.034 283 S CB -0.153 62.995 63.200 -0.086 0.000 0.879 283 S HN 0.281 nan 8.310 nan 0.000 0.528 284 P HA 0.108 nan 4.420 nan 0.000 0.267 284 P C 0.862 178.109 177.300 -0.088 0.000 1.201 284 P CA -0.227 62.833 63.100 -0.066 0.000 0.775 284 P CB 0.449 32.110 31.700 -0.065 0.000 0.854 285 R N 1.806 122.268 120.500 -0.062 0.000 2.105 285 R HA -0.146 4.143 4.340 -0.084 0.000 0.239 285 R C 1.428 177.679 176.300 -0.081 0.000 1.135 285 R CA 1.451 57.515 56.100 -0.060 0.000 0.967 285 R CB -0.722 29.556 30.300 -0.037 0.000 0.861 285 R HN 0.523 nan 8.270 nan 0.000 0.442 286 N N 0.527 119.180 118.700 -0.079 0.000 2.120 286 N HA -0.114 4.575 4.740 -0.084 0.000 0.188 286 N C 1.986 177.416 175.510 -0.132 0.000 1.024 286 N CA 0.997 53.998 53.050 -0.081 0.000 0.852 286 N CB -0.526 37.926 38.487 -0.058 0.000 1.003 286 N HN 0.004 nan 8.380 nan 0.000 0.424 287 V N 1.894 121.690 119.914 -0.197 0.000 2.261 287 V HA -0.172 3.897 4.120 -0.084 0.000 0.246 287 V C 2.438 178.169 176.094 -0.604 0.000 1.047 287 V CA 1.246 63.319 62.300 -0.377 0.000 1.015 287 V CB -0.689 30.901 31.823 -0.389 0.000 0.642 287 V HN 0.222 nan 8.190 nan 0.000 0.446 288 L N 0.048 121.005 121.223 -0.443 0.000 2.081 288 L HA -0.230 4.059 4.340 -0.084 0.000 0.212 288 L C 2.722 179.514 176.870 -0.130 0.000 1.080 288 L CA 1.947 56.615 54.840 -0.286 0.000 0.754 288 L CB -0.755 41.232 42.059 -0.119 0.000 0.893 288 L HN 0.404 nan 8.230 nan 0.000 0.433 289 S N -0.276 115.358 115.700 -0.110 0.000 2.356 289 S HA -0.218 4.202 4.470 -0.084 0.000 0.223 289 S C 1.845 176.432 174.600 -0.021 0.000 1.032 289 S CA 1.596 59.767 58.200 -0.049 0.000 1.005 289 S CB -0.065 63.109 63.200 -0.043 0.000 0.867 289 S HN 0.433 nan 8.310 nan 0.000 0.449 290 E N -0.601 119.574 120.200 -0.042 0.000 2.077 290 E HA -0.139 4.161 4.350 -0.084 0.000 0.193 290 E C 1.905 178.583 176.600 0.130 0.000 0.989 290 E CA 1.474 57.891 56.400 0.028 0.000 0.800 290 E CB -0.216 29.497 29.700 0.020 0.000 0.746 290 E HN 0.558 nan 8.360 nan 0.000 0.452 291 Y N 1.077 121.349 120.300 -0.046 0.000 2.165 291 Y HA -0.205 4.295 4.550 -0.084 0.000 0.286 291 Y C 2.149 177.982 175.900 -0.111 0.000 1.155 291 Y CA 1.161 59.211 58.100 -0.084 0.000 1.164 291 Y CB -0.675 37.749 38.460 -0.060 0.000 0.978 291 Y HN 0.144 nan 8.280 nan 0.000 0.513 292 Q N -0.658 119.203 119.800 0.101 0.000 2.369 292 Q HA -0.154 4.135 4.340 -0.084 0.000 0.206 292 Q C 2.159 178.160 176.000 0.001 0.000 0.963 292 Q CA 0.461 56.280 55.803 0.027 0.000 0.894 292 Q CB -0.058 28.694 28.738 0.023 0.000 0.965 292 Q HN 0.447 nan 8.270 nan 0.000 0.475 293 Q N 0.957 120.763 119.800 0.009 0.000 2.230 293 Q HA -0.114 4.176 4.340 -0.084 0.000 0.202 293 Q C 1.636 177.625 176.000 -0.018 0.000 0.963 293 Q CA 0.955 56.768 55.803 0.016 0.000 0.866 293 Q CB 0.218 28.977 28.738 0.035 0.000 0.931 293 Q HN 0.372 nan 8.270 nan 0.000 0.452 294 R N 0.041 120.459 120.500 -0.138 0.000 2.073 294 R HA -0.117 4.173 4.340 -0.084 0.000 0.234 294 R C -0.575 175.534 176.300 -0.318 0.000 1.134 294 R CA 1.484 57.335 56.100 -0.414 0.000 0.952 294 R CB -1.141 28.617 30.300 -0.903 0.000 0.850 294 R HN 0.246 nan 8.270 nan 0.000 0.433 295 P HA -0.222 nan 4.420 nan 0.000 0.216 295 P C 1.118 178.452 177.300 0.057 0.000 1.153 295 P CA 1.306 64.361 63.100 -0.076 0.000 0.858 295 P CB -0.029 31.617 31.700 -0.090 0.000 0.789 296 Q N -0.276 119.581 119.800 0.095 0.000 2.050 296 Q HA -0.262 4.028 4.340 -0.084 0.000 0.202 296 Q C 2.386 178.543 176.000 0.263 0.000 0.980 296 Q CA 1.583 57.545 55.803 0.266 0.000 0.840 296 Q CB -0.287 28.596 28.738 0.241 0.000 0.898 296 Q HN -0.126 nan 8.270 nan 0.000 0.424 297 R N 0.545 121.156 120.500 0.186 0.000 2.083 297 R HA -0.178 4.111 4.340 -0.084 0.000 0.237 297 R C 2.154 178.622 176.300 0.280 0.000 1.137 297 R CA 1.741 57.969 56.100 0.214 0.000 0.951 297 R CB -1.110 29.343 30.300 0.254 0.000 0.851 297 R HN 0.425 nan 8.270 nan 0.000 0.434 298 L N -0.188 121.232 121.223 0.328 0.000 2.046 298 L HA -0.069 4.220 4.340 -0.084 0.000 0.208 298 L C 2.069 179.145 176.870 0.343 0.000 1.077 298 L CA 1.673 56.716 54.840 0.338 0.000 0.747 298 L CB -0.471 41.790 42.059 0.337 0.000 0.896 298 L HN 0.123 nan 8.230 nan 0.000 0.432 299 V N -0.593 119.511 119.914 0.316 0.000 2.535 299 V HA -0.149 3.920 4.120 -0.084 0.000 0.246 299 V C 2.645 179.010 176.094 0.450 0.000 1.045 299 V CA 1.348 63.867 62.300 0.367 0.000 1.058 299 V CB -0.478 31.495 31.823 0.250 0.000 0.689 299 V HN 0.697 nan 8.190 nan 0.000 0.461 300 S N -0.174 115.764 115.700 0.397 0.000 2.382 300 S HA -0.292 4.128 4.470 -0.084 0.000 0.228 300 S C 2.006 176.673 174.600 0.112 0.000 1.027 300 S CA 1.757 60.029 58.200 0.120 0.000 0.991 300 S CB -0.829 62.292 63.200 -0.131 0.000 0.823 300 S HN 0.634 nan 8.310 nan 0.000 0.469 301 Y N 1.852 122.200 120.300 0.079 0.000 2.181 301 Y HA -0.096 4.403 4.550 -0.085 0.000 0.288 301 Y C 2.072 178.010 175.900 0.063 0.000 1.146 301 Y CA 1.523 59.654 58.100 0.053 0.000 1.164 301 Y CB -0.673 37.833 38.460 0.076 0.000 0.982 301 Y HN 0.289 nan 8.280 nan 0.000 0.515 302 F N 0.278 120.285 119.950 0.095 0.000 2.126 302 F HA -0.245 4.229 4.527 -0.088 0.000 0.299 302 F C 1.937 177.634 175.800 -0.171 0.000 1.096 302 F CA 1.876 59.867 58.000 -0.016 0.000 1.255 302 F CB -0.610 38.445 39.000 0.090 0.000 0.997 302 F HN 0.077 nan 8.300 nan 0.000 0.479 303 I N 0.487 120.865 120.570 -0.319 0.000 2.202 303 I HA -0.303 3.817 4.170 -0.084 0.000 0.242 303 I C 2.636 178.396 176.117 -0.596 0.000 1.091 303 I CA 1.566 62.439 61.300 -0.712 0.000 1.368 303 I CB -0.608 37.103 38.000 -0.482 0.000 1.058 303 I HN 0.122 nan 8.210 nan 0.000 0.410 304 K N 1.470 121.642 120.400 -0.380 0.000 2.034 304 K HA -0.311 3.958 4.320 -0.084 0.000 0.214 304 K C 2.233 178.615 176.600 -0.364 0.000 1.051 304 K CA 2.093 58.188 56.287 -0.321 0.000 0.931 304 K CB -0.170 32.176 32.500 -0.257 0.000 0.715 304 K HN 0.159 nan 8.250 nan 0.000 0.446 305 K N 0.376 120.492 120.400 -0.472 0.000 2.097 305 K HA -0.139 4.130 4.320 -0.084 0.000 0.206 305 K C 1.938 178.333 176.600 -0.340 0.000 1.049 305 K CA 1.247 57.284 56.287 -0.416 0.000 0.933 305 K CB 0.106 32.326 32.500 -0.466 0.000 0.717 305 K HN -0.017 nan 8.250 nan 0.000 0.442 306 K N 0.639 120.754 120.400 -0.474 0.000 2.155 306 K HA -0.030 4.240 4.320 -0.084 0.000 0.203 306 K C 1.569 178.066 176.600 -0.171 0.000 1.052 306 K CA 0.858 56.938 56.287 -0.345 0.000 0.948 306 K CB 0.046 32.261 32.500 -0.476 0.000 0.728 306 K HN 0.273 nan 8.250 nan 0.000 0.448 307 L N 1.643 122.737 121.223 -0.216 0.000 2.737 307 L HA 0.061 4.351 4.340 -0.084 0.000 0.236 307 L C 0.587 177.398 176.870 -0.098 0.000 1.219 307 L CA -0.316 54.461 54.840 -0.105 0.000 1.021 307 L CB -0.193 41.799 42.059 -0.111 0.000 1.291 307 L HN 0.040 nan 8.230 nan 0.000 0.470 308 S N 0.000 115.631 115.700 -0.115 0.000 2.498 308 S HA 0.000 4.419 4.470 -0.084 0.000 0.327 308 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 308 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517