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 3beo_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPVDMTERLK VMTIFGTRPE AIKMAPLVLE LQKHPEKIES IVTVTAQHRQ DATA SEQUENCE MLDQVLSIFG ITPDFDLNIM KDRQTLIDIT TRGLEGLDKV MKEAKPDIVL DATA SEQUENCE VHGDTTTTFI ASLAAFYNQI PVGHVEAGLR TWDKYSPYPE EMNRQLTGVM DATA SEQUENCE ADLHFSPTAK SATNLQKENK DESRIFITGN TAIDALKTTV KETYSHPVLE DATA SEQUENCE KLGNNRLVLM TAHRRENLGE PMRNMFRAIK RLVDKHEDVQ VVYPVHMNPV DATA SEQUENCE VRETANDILG DYGRIHLIEP LDVIDFHNVA ARSYLMLTDS GGVQEEAPSL DATA SEQUENCE GVPVLVLRDT TERPEGIEAG TLKLAGTDEE TIFSLADELL SDKEAHDKMS DATA SEQUENCE KASNPYGDGR ASERIVEAIL KHFNK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 -3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 -2 P HA 0.522 nan 4.420 nan 0.000 0.268 -2 P C -0.755 176.544 177.300 -0.002 0.000 1.208 -2 P CA -0.199 62.899 63.100 -0.003 0.000 0.777 -2 P CB 1.615 33.314 31.700 -0.001 0.000 0.875 -1 V N 2.803 122.716 119.914 -0.002 0.000 2.333 -1 V HA 0.094 4.223 4.120 0.015 0.000 0.274 -1 V C 0.112 176.207 176.094 0.001 0.000 1.028 -1 V CA -0.502 61.798 62.300 -0.000 0.000 0.851 -1 V CB 1.077 32.899 31.823 -0.001 0.000 1.000 -1 V HN 0.588 nan 8.190 nan 0.000 0.456 0 D N 5.215 125.617 120.400 0.003 0.000 2.336 0 D HA 0.212 4.861 4.640 0.015 0.000 0.249 0 D C 0.666 176.969 176.300 0.005 0.000 1.213 0 D CA -0.083 53.919 54.000 0.004 0.000 0.870 0 D CB 1.311 42.114 40.800 0.005 0.000 1.076 0 D HN 0.479 nan 8.370 nan 0.000 0.483 1 M N 2.161 121.763 119.600 0.003 0.000 2.563 1 M HA -0.029 4.460 4.480 0.015 0.000 0.231 1 M C 1.624 177.925 176.300 0.002 0.000 1.136 1 M CA 0.209 55.511 55.300 0.003 0.000 1.026 1 M CB 0.296 32.897 32.600 0.001 0.000 1.597 1 M HN 0.326 nan 8.290 nan 0.000 0.495 2 T N -3.163 111.392 114.554 0.002 0.000 3.065 2 T HA 0.130 4.489 4.350 0.015 0.000 0.252 2 T C 0.627 175.327 174.700 -0.000 0.000 1.099 2 T CA 0.212 62.313 62.100 0.001 0.000 1.063 2 T CB 0.129 68.998 68.868 0.001 0.000 0.948 2 T HN 0.331 nan 8.240 nan 0.000 0.506 3 E N 1.220 121.420 120.200 0.000 0.000 3.386 3 E HA 0.346 4.705 4.350 0.015 0.000 0.236 3 E C -0.889 175.708 176.600 -0.005 0.000 1.227 3 E CA -0.349 56.050 56.400 -0.002 0.000 0.970 3 E CB 1.074 30.776 29.700 0.003 0.000 1.343 3 E HN 0.383 nan 8.360 nan 0.000 0.397 4 R N 0.991 121.483 120.500 -0.013 0.000 2.740 4 R HA 0.450 4.799 4.340 0.015 0.000 0.282 4 R C -0.753 175.518 176.300 -0.048 0.000 0.969 4 R CA -1.170 54.917 56.100 -0.020 0.000 0.918 4 R CB 2.058 32.351 30.300 -0.011 0.000 1.175 4 R HN 0.124 nan 8.270 nan 0.000 0.464 5 L N 2.424 123.604 121.223 -0.073 0.000 2.319 5 L HA 0.212 4.561 4.340 0.015 0.000 0.280 5 L C -0.458 176.340 176.870 -0.120 0.000 1.099 5 L CA 0.235 54.987 54.840 -0.146 0.000 0.828 5 L CB 0.530 42.466 42.059 -0.204 0.000 1.150 5 L HN 0.381 nan 8.230 nan 0.000 0.442 6 K N 4.904 125.229 120.400 -0.126 0.000 2.310 6 K HA 0.359 4.688 4.320 0.015 0.000 0.290 6 K C -1.138 175.412 176.600 -0.084 0.000 1.077 6 K CA -0.401 55.841 56.287 -0.075 0.000 0.922 6 K CB 0.952 33.423 32.500 -0.048 0.000 1.057 6 K HN 0.396 nan 8.250 nan 0.000 0.479 7 V N 5.261 125.149 119.914 -0.044 0.000 2.350 7 V HA 0.264 4.393 4.120 0.015 0.000 0.285 7 V C -0.262 175.845 176.094 0.020 0.000 1.014 7 V CA -0.706 61.583 62.300 -0.018 0.000 0.831 7 V CB 1.314 33.129 31.823 -0.013 0.000 1.000 7 V HN 0.778 nan 8.190 nan 0.000 0.433 8 M N 5.817 125.434 119.600 0.029 0.000 2.088 8 M HA 0.448 4.938 4.480 0.015 0.000 0.346 8 M C 0.166 176.504 176.300 0.064 0.000 1.111 8 M CA -0.259 55.067 55.300 0.043 0.000 1.017 8 M CB 1.224 33.833 32.600 0.015 0.000 1.568 8 M HN 0.783 nan 8.290 nan 0.000 0.445 9 T N 4.146 118.756 114.554 0.094 0.000 2.806 9 T HA 0.644 5.003 4.350 0.015 0.000 0.290 9 T C -0.266 174.518 174.700 0.140 0.000 0.966 9 T CA -0.657 61.539 62.100 0.159 0.000 1.060 9 T CB 0.672 69.679 68.868 0.231 0.000 0.927 9 T HN 0.635 nan 8.240 nan 0.000 0.485 10 I N 4.039 124.710 120.570 0.169 0.000 2.498 10 I HA 0.706 4.885 4.170 0.015 0.000 0.290 10 I C -0.825 175.410 176.117 0.197 0.000 1.032 10 I CA -1.194 60.126 61.300 0.034 0.000 1.073 10 I CB 1.686 39.680 38.000 -0.010 0.000 1.251 10 I HN 0.854 nan 8.210 nan 0.000 0.426 11 F N 1.860 121.812 119.950 0.003 0.000 2.817 11 F HA 0.807 5.343 4.527 0.016 0.000 0.317 11 F C 0.146 175.932 175.800 -0.024 0.000 1.168 11 F CA -0.742 57.254 58.000 -0.008 0.000 0.911 11 F CB 1.429 40.417 39.000 -0.020 0.000 1.337 11 F HN 0.367 nan 8.300 nan 0.000 0.464 12 G N -0.440 108.455 108.800 0.158 0.000 3.941 12 G HA2 0.421 4.390 3.960 0.015 0.000 0.222 12 G HA3 0.421 4.390 3.960 0.015 0.000 0.222 12 G C -0.585 174.310 174.900 -0.008 0.000 1.118 12 G CA 0.355 45.471 45.100 0.026 0.000 0.880 12 G HN 1.020 nan 8.290 nan 0.000 0.546 13 T N -3.165 111.376 114.554 -0.022 0.000 2.906 13 T HA 0.506 4.865 4.350 0.015 0.000 0.295 13 T C 1.045 175.736 174.700 -0.016 0.000 1.075 13 T CA -0.420 61.510 62.100 -0.284 0.000 1.005 13 T CB 2.752 71.291 68.868 -0.548 0.000 1.136 13 T HN 0.058 nan 8.240 nan 0.000 0.498 14 R N 1.038 121.614 120.500 0.128 0.000 2.115 14 R HA -0.081 4.268 4.340 0.015 0.000 0.239 14 R C -0.750 175.529 176.300 -0.034 0.000 1.133 14 R CA 2.314 58.457 56.100 0.070 0.000 0.935 14 R CB -1.492 28.844 30.300 0.059 0.000 0.853 14 R HN 0.587 nan 8.270 nan 0.000 0.433 15 P HA -0.124 nan 4.420 nan 0.000 0.217 15 P C 0.474 177.641 177.300 -0.222 0.000 1.150 15 P CA 1.493 64.541 63.100 -0.086 0.000 0.832 15 P CB -0.071 31.624 31.700 -0.008 0.000 0.787 16 E N 0.231 120.301 120.200 -0.216 0.000 2.077 16 E HA -0.128 4.231 4.350 0.015 0.000 0.193 16 E C 2.295 178.525 176.600 -0.616 0.000 0.989 16 E CA 1.283 57.439 56.400 -0.406 0.000 0.800 16 E CB -0.577 29.074 29.700 -0.082 0.000 0.746 16 E HN 0.162 nan 8.360 nan 0.000 0.452 17 A N 1.136 123.696 122.820 -0.433 0.000 1.902 17 A HA -0.190 4.139 4.320 0.015 0.000 0.217 17 A C 2.183 179.442 177.584 -0.542 0.000 1.181 17 A CA 1.190 52.878 52.037 -0.582 0.000 0.623 17 A CB -0.615 18.361 19.000 -0.039 0.000 0.818 17 A HN 0.151 nan 8.150 nan 0.000 0.443 18 I N -0.756 119.610 120.570 -0.341 0.000 2.226 18 I HA -0.252 3.927 4.170 0.015 0.000 0.245 18 I C 2.375 178.254 176.117 -0.396 0.000 1.100 18 I CA 1.591 62.720 61.300 -0.285 0.000 1.374 18 I CB -0.218 37.732 38.000 -0.084 0.000 1.057 18 I HN 0.268 nan 8.210 nan 0.000 0.413 19 K N -0.197 119.939 120.400 -0.440 0.000 2.296 19 K HA -0.002 4.327 4.320 0.015 0.000 0.200 19 K C 1.946 178.282 176.600 -0.440 0.000 1.048 19 K CA 0.906 56.943 56.287 -0.416 0.000 0.966 19 K CB 0.110 32.300 32.500 -0.517 0.000 0.754 19 K HN 0.214 nan 8.250 nan 0.000 0.466 20 M N -0.328 118.905 119.600 -0.612 0.000 2.486 20 M HA 0.110 4.599 4.480 0.015 0.000 0.264 20 M C 2.231 178.226 176.300 -0.509 0.000 1.125 20 M CA 0.560 55.524 55.300 -0.560 0.000 1.144 20 M CB -0.482 31.602 32.600 -0.860 0.000 1.353 20 M HN 0.063 nan 8.290 nan 0.000 0.466 21 A N 1.894 124.315 122.820 -0.664 0.000 1.884 21 A HA -0.152 4.177 4.320 0.015 0.000 0.219 21 A C -0.386 176.939 177.584 -0.433 0.000 1.197 21 A CA 1.877 53.505 52.037 -0.682 0.000 0.637 21 A CB -2.187 15.887 19.000 -1.544 0.000 0.827 21 A HN 0.293 nan 8.150 nan 0.000 0.450 22 P HA -0.155 nan 4.420 nan 0.000 0.216 22 P C 1.612 178.843 177.300 -0.114 0.000 1.150 22 P CA 0.982 63.982 63.100 -0.166 0.000 0.843 22 P CB -0.122 31.503 31.700 -0.125 0.000 0.787 23 L N -0.447 120.690 121.223 -0.143 0.000 2.017 23 L HA -0.117 4.232 4.340 0.015 0.000 0.208 23 L C 2.284 179.118 176.870 -0.061 0.000 1.073 23 L CA 1.784 56.562 54.840 -0.103 0.000 0.745 23 L CB -1.293 40.697 42.059 -0.114 0.000 0.894 23 L HN -0.200 nan 8.230 nan 0.000 0.432 24 V N -0.273 119.602 119.914 -0.065 0.000 2.332 24 V HA -0.333 3.796 4.120 0.015 0.000 0.248 24 V C 2.612 178.710 176.094 0.006 0.000 1.055 24 V CA 2.062 64.359 62.300 -0.005 0.000 1.038 24 V CB -0.604 31.231 31.823 0.020 0.000 0.651 24 V HN 0.431 nan 8.190 nan 0.000 0.450 25 L N -0.248 120.968 121.223 -0.012 0.000 2.046 25 L HA -0.194 4.155 4.340 0.015 0.000 0.208 25 L C 2.642 179.528 176.870 0.028 0.000 1.077 25 L CA 1.911 56.763 54.840 0.019 0.000 0.747 25 L CB -0.509 41.568 42.059 0.031 0.000 0.896 25 L HN 0.383 nan 8.230 nan 0.000 0.432 26 E N 0.633 120.847 120.200 0.023 0.000 2.107 26 E HA -0.161 4.198 4.350 0.015 0.000 0.191 26 E C 2.175 178.856 176.600 0.135 0.000 0.982 26 E CA 1.032 57.469 56.400 0.062 0.000 0.809 26 E CB -0.203 29.518 29.700 0.034 0.000 0.756 26 E HN 0.350 nan 8.360 nan 0.000 0.459 27 L N 0.371 121.643 121.223 0.081 0.000 2.083 27 L HA -0.199 4.150 4.340 0.015 0.000 0.209 27 L C 2.508 179.457 176.870 0.133 0.000 1.083 27 L CA 1.463 56.362 54.840 0.099 0.000 0.752 27 L CB -0.382 41.700 42.059 0.040 0.000 0.899 27 L HN 0.221 nan 8.230 nan 0.000 0.433 28 Q N -0.118 119.731 119.800 0.081 0.000 2.364 28 Q HA -0.173 4.176 4.340 0.015 0.000 0.207 28 Q C 1.626 177.640 176.000 0.023 0.000 0.970 28 Q CA 0.857 56.690 55.803 0.051 0.000 0.888 28 Q CB 0.012 28.772 28.738 0.036 0.000 0.951 28 Q HN 0.454 nan 8.270 nan 0.000 0.469 29 K N -0.069 120.336 120.400 0.007 0.000 2.487 29 K HA -0.021 4.308 4.320 0.015 0.000 0.192 29 K C -0.198 176.159 176.600 -0.405 0.000 1.027 29 K CA 0.441 56.623 56.287 -0.176 0.000 1.054 29 K CB 0.277 32.646 32.500 -0.219 0.000 0.824 29 K HN 0.234 nan 8.250 nan 0.000 0.510 30 H N -0.502 118.565 119.070 -0.004 0.000 2.551 30 H HA 0.106 4.671 4.556 0.015 0.000 0.238 30 H C -1.965 173.360 175.328 -0.004 0.000 1.345 30 H CA -1.598 54.448 56.048 -0.004 0.000 1.105 30 H CB 0.587 30.345 29.762 -0.007 0.000 1.805 30 H HN 0.044 nan 8.280 nan 0.000 0.553 31 P HA -0.127 nan 4.420 nan 0.000 0.226 31 P C 0.732 178.050 177.300 0.031 0.000 1.153 31 P CA 1.084 64.203 63.100 0.032 0.000 0.777 31 P CB 0.671 32.376 31.700 0.008 0.000 0.794 32 E N -0.113 120.108 120.200 0.035 0.000 2.400 32 E HA 0.022 4.381 4.350 0.015 0.000 0.195 32 E C 1.765 178.385 176.600 0.033 0.000 1.012 32 E CA 0.441 56.858 56.400 0.028 0.000 0.875 32 E CB 0.115 29.829 29.700 0.023 0.000 0.859 32 E HN 0.366 nan 8.360 nan 0.000 0.498 33 K N 0.106 120.538 120.400 0.055 0.000 2.308 33 K HA 0.222 4.551 4.320 0.015 0.000 0.197 33 K C 0.595 177.205 176.600 0.017 0.000 1.049 33 K CA 0.457 56.768 56.287 0.041 0.000 0.991 33 K CB 1.013 33.549 32.500 0.061 0.000 0.836 33 K HN -0.016 nan 8.250 nan 0.000 0.500 34 I N 1.258 121.847 120.570 0.033 0.000 2.499 34 I HA 0.127 4.306 4.170 0.015 0.000 0.288 34 I C -0.755 175.370 176.117 0.013 0.000 1.048 34 I CA -0.710 60.596 61.300 0.010 0.000 1.062 34 I CB 2.364 40.374 38.000 0.018 0.000 1.238 34 I HN -0.022 nan 8.210 nan 0.000 0.426 35 E N 5.044 125.242 120.200 -0.003 0.000 2.044 35 E HA 0.191 4.550 4.350 0.015 0.000 0.282 35 E C -0.603 176.004 176.600 0.012 0.000 1.031 35 E CA -0.202 56.202 56.400 0.005 0.000 0.824 35 E CB 0.962 30.662 29.700 0.000 0.000 1.076 35 E HN 0.533 nan 8.360 nan 0.000 0.395 36 S N 5.547 121.261 115.700 0.024 0.000 2.452 36 S HA 0.373 4.852 4.470 0.015 0.000 0.284 36 S C -0.323 174.304 174.600 0.045 0.000 1.171 36 S CA -0.598 57.623 58.200 0.035 0.000 1.064 36 S CB 0.141 63.366 63.200 0.042 0.000 0.967 36 S HN 0.507 nan 8.310 nan 0.000 0.484 37 I N 4.981 125.587 120.570 0.060 0.000 2.406 37 I HA 0.425 4.604 4.170 0.015 0.000 0.290 37 I C -0.881 175.294 176.117 0.096 0.000 0.999 37 I CA -1.000 60.354 61.300 0.089 0.000 1.124 37 I CB 2.151 40.229 38.000 0.130 0.000 1.289 37 I HN 0.291 nan 8.210 nan 0.000 0.441 38 V N 4.765 124.734 119.914 0.091 0.000 2.357 38 V HA 0.436 4.565 4.120 0.015 0.000 0.284 38 V C -0.051 176.061 176.094 0.029 0.000 1.018 38 V CA -0.324 62.009 62.300 0.055 0.000 0.841 38 V CB 1.566 33.424 31.823 0.059 0.000 0.991 38 V HN 0.742 nan 8.190 nan 0.000 0.437 39 T N 4.658 119.179 114.554 -0.055 0.000 2.792 39 T HA 0.617 4.976 4.350 0.015 0.000 0.280 39 T C -0.358 174.158 174.700 -0.305 0.000 0.990 39 T CA -0.441 61.621 62.100 -0.063 0.000 0.960 39 T CB 1.641 70.481 68.868 -0.047 0.000 0.939 39 T HN 0.675 nan 8.240 nan 0.000 0.439 40 V N 1.206 120.965 119.914 -0.259 0.000 2.628 40 V HA 0.631 4.760 4.120 0.015 0.000 0.306 40 V C 1.148 177.150 176.094 -0.152 0.000 1.045 40 V CA -0.655 61.447 62.300 -0.329 0.000 0.905 40 V CB 1.226 32.849 31.823 -0.334 0.000 0.997 40 V HN 0.925 nan 8.190 nan 0.000 0.436 41 T N 0.200 114.676 114.554 -0.130 0.000 2.985 41 T HA 0.153 4.512 4.350 0.015 0.000 0.266 41 T C 1.345 176.024 174.700 -0.034 0.000 1.076 41 T CA 0.913 62.973 62.100 -0.066 0.000 1.135 41 T CB -0.349 68.488 68.868 -0.052 0.000 0.890 41 T HN 2.555 nan 8.240 nan 0.000 0.480 42 A N 1.316 124.118 122.820 -0.031 0.000 2.640 42 A HA -0.315 4.014 4.320 0.015 0.000 0.300 42 A C 1.377 178.988 177.584 0.045 0.000 1.499 42 A CA 1.377 53.426 52.037 0.020 0.000 0.759 42 A CB -2.632 16.380 19.000 0.020 0.000 1.048 42 A HN 0.747 nan 8.150 nan 0.000 0.450 43 Q N -0.461 119.359 119.800 0.034 0.000 2.133 43 Q HA -0.200 4.149 4.340 0.015 0.000 0.208 43 Q C 0.767 176.886 176.000 0.198 0.000 0.991 43 Q CA 2.092 57.934 55.803 0.065 0.000 0.867 43 Q CB -0.036 28.699 28.738 -0.004 0.000 0.911 43 Q HN 0.931 nan 8.270 nan 0.000 0.417 44 H N -1.407 117.681 119.070 0.029 0.000 2.463 44 H HA 0.204 4.769 4.556 0.015 0.000 0.332 44 H C 0.441 175.773 175.328 0.007 0.000 1.127 44 H CA -0.947 55.109 56.048 0.013 0.000 1.238 44 H CB 1.799 31.562 29.762 0.002 0.000 1.478 44 H HN 0.019 nan 8.280 nan 0.000 0.499 45 R N 1.385 121.942 120.500 0.095 0.000 1.970 45 R HA -0.020 4.329 4.340 0.015 0.000 0.200 45 R C 1.702 178.016 176.300 0.023 0.000 1.457 45 R CA 0.934 57.062 56.100 0.047 0.000 1.139 45 R CB -0.267 30.047 30.300 0.024 0.000 0.977 45 R HN 0.564 nan 8.270 nan 0.000 0.477 46 Q N 0.097 119.886 119.800 -0.019 0.000 2.050 46 Q HA -0.033 4.316 4.340 0.015 0.000 0.202 46 Q C 2.075 178.051 176.000 -0.039 0.000 0.980 46 Q CA 2.285 58.068 55.803 -0.033 0.000 0.840 46 Q CB -0.199 28.506 28.738 -0.055 0.000 0.898 46 Q HN 0.348 nan 8.270 nan 0.000 0.424 47 M N -0.486 119.061 119.600 -0.087 0.000 2.296 47 M HA -0.072 4.417 4.480 0.015 0.000 0.265 47 M C 1.824 178.147 176.300 0.039 0.000 1.064 47 M CA 0.745 55.996 55.300 -0.080 0.000 1.109 47 M CB -0.154 32.305 32.600 -0.235 0.000 1.396 47 M HN 0.250 nan 8.290 nan 0.000 0.430 48 L N 0.840 122.124 121.223 0.101 0.000 2.044 48 L HA -0.136 4.213 4.340 0.015 0.000 0.205 48 L C 1.667 178.599 176.870 0.102 0.000 1.075 48 L CA 2.035 56.954 54.840 0.132 0.000 0.747 48 L CB -0.723 41.425 42.059 0.148 0.000 0.903 48 L HN 0.133 nan 8.230 nan 0.000 0.435 49 D N -0.528 119.913 120.400 0.069 0.000 2.149 49 D HA -0.224 4.425 4.640 0.015 0.000 0.198 49 D C 2.175 178.506 176.300 0.052 0.000 0.990 49 D CA 1.166 55.199 54.000 0.056 0.000 0.839 49 D CB -0.135 40.684 40.800 0.033 0.000 0.948 49 D HN 0.533 nan 8.370 nan 0.000 0.460 50 Q N 0.025 119.846 119.800 0.035 0.000 2.152 50 Q HA -0.123 4.226 4.340 0.015 0.000 0.206 50 Q C 2.229 178.257 176.000 0.046 0.000 0.985 50 Q CA 0.951 56.767 55.803 0.023 0.000 0.863 50 Q CB 0.167 28.904 28.738 -0.002 0.000 0.904 50 Q HN 0.224 nan 8.270 nan 0.000 0.422 51 V N 0.519 120.486 119.914 0.088 0.000 2.379 51 V HA -0.201 3.928 4.120 0.015 0.000 0.243 51 V C 2.181 178.429 176.094 0.258 0.000 1.035 51 V CA 1.099 63.502 62.300 0.172 0.000 1.035 51 V CB -0.469 31.448 31.823 0.157 0.000 0.673 51 V HN 0.319 nan 8.190 nan 0.000 0.457 52 L N 0.227 121.571 121.223 0.201 0.000 2.079 52 L HA -0.209 4.140 4.340 0.015 0.000 0.210 52 L C 2.714 179.676 176.870 0.154 0.000 1.081 52 L CA 1.922 56.882 54.840 0.201 0.000 0.752 52 L CB -0.679 41.472 42.059 0.153 0.000 0.896 52 L HN 0.397 nan 8.230 nan 0.000 0.433 53 S N -0.023 115.733 115.700 0.094 0.000 2.368 53 S HA -0.129 4.350 4.470 0.015 0.000 0.224 53 S C 2.022 176.624 174.600 0.004 0.000 1.029 53 S CA 0.781 59.008 58.200 0.045 0.000 0.988 53 S CB -0.041 63.173 63.200 0.023 0.000 0.838 53 S HN 0.203 nan 8.310 nan 0.000 0.462 54 I N 0.862 121.406 120.570 -0.044 0.000 2.163 54 I HA -0.144 4.035 4.170 0.015 0.000 0.243 54 I C 1.776 177.703 176.117 -0.317 0.000 1.085 54 I CA 1.646 62.810 61.300 -0.227 0.000 1.347 54 I CB -1.457 36.309 38.000 -0.390 0.000 1.044 54 I HN 0.349 nan 8.210 nan 0.000 0.408 55 F N 0.496 120.450 119.950 0.008 0.000 2.743 55 F HA 0.264 4.801 4.527 0.016 0.000 0.297 55 F C 1.782 177.591 175.800 0.016 0.000 1.131 55 F CA 0.651 58.657 58.000 0.009 0.000 1.426 55 F CB -0.390 38.612 39.000 0.003 0.000 1.116 55 F HN 0.253 nan 8.300 nan 0.000 0.583 56 G N 1.675 110.559 108.800 0.139 0.000 2.198 56 G HA2 -0.308 3.661 3.960 0.015 0.000 0.257 56 G HA3 -0.308 3.661 3.960 0.015 0.000 0.257 56 G C -0.033 174.930 174.900 0.105 0.000 1.042 56 G CA -0.200 44.955 45.100 0.092 0.000 0.791 56 G HN 0.331 nan 8.290 nan 0.000 0.502 57 I N 1.358 122.010 120.570 0.137 0.000 2.312 57 I HA 0.314 4.493 4.170 0.015 0.000 0.290 57 I C 0.353 176.524 176.117 0.091 0.000 1.008 57 I CA -0.372 61.002 61.300 0.122 0.000 1.226 57 I CB 1.594 39.691 38.000 0.162 0.000 1.371 57 I HN 0.024 nan 8.210 nan 0.000 0.468 58 T N 7.429 122.016 114.554 0.055 0.000 2.743 58 T HA 0.333 4.692 4.350 0.015 0.000 0.292 58 T C -2.260 172.444 174.700 0.008 0.000 0.972 58 T CA -1.216 60.899 62.100 0.025 0.000 0.967 58 T CB 0.807 69.678 68.868 0.005 0.000 0.926 58 T HN 0.272 nan 8.240 nan 0.000 0.459 59 P HA 0.145 nan 4.420 nan 0.000 0.268 59 P C 0.651 177.912 177.300 -0.066 0.000 1.205 59 P CA -0.262 62.820 63.100 -0.029 0.000 0.771 59 P CB 0.681 32.349 31.700 -0.052 0.000 0.858 60 D N 1.151 121.504 120.400 -0.078 0.000 2.117 60 D HA -0.068 4.581 4.640 0.015 0.000 0.198 60 D C 0.197 176.207 176.300 -0.482 0.000 0.982 60 D CA 1.608 55.456 54.000 -0.254 0.000 0.828 60 D CB 0.028 40.711 40.800 -0.196 0.000 0.967 60 D HN 0.332 nan 8.370 nan 0.000 0.464 61 F N 0.175 120.089 119.950 -0.060 0.000 2.540 61 F HA 0.305 4.841 4.527 0.015 0.000 0.317 61 F C -0.176 175.574 175.800 -0.084 0.000 1.104 61 F CA -1.122 56.840 58.000 -0.063 0.000 0.913 61 F CB 2.093 41.055 39.000 -0.063 0.000 1.170 61 F HN -0.369 nan 8.300 nan 0.000 0.450 62 D N 3.471 123.935 120.400 0.107 0.000 2.476 62 D HA 0.295 4.944 4.640 0.015 0.000 0.251 62 D C 0.061 176.381 176.300 0.033 0.000 1.291 62 D CA -0.237 53.780 54.000 0.029 0.000 0.939 62 D CB 1.358 42.159 40.800 0.000 0.000 1.221 62 D HN 0.512 nan 8.370 nan 0.000 0.567 63 L N 2.871 124.102 121.223 0.013 0.000 2.395 63 L HA 0.038 4.387 4.340 0.015 0.000 0.218 63 L C 0.885 177.760 176.870 0.009 0.000 1.130 63 L CA 0.103 54.949 54.840 0.010 0.000 0.826 63 L CB -0.414 41.638 42.059 -0.011 0.000 0.941 63 L HN 0.495 nan 8.230 nan 0.000 0.451 64 N N 0.690 119.395 118.700 0.007 0.000 2.725 64 N HA -0.239 4.510 4.740 0.015 0.000 0.251 64 N C 0.780 176.299 175.510 0.016 0.000 1.031 64 N CA 0.704 53.762 53.050 0.013 0.000 0.720 64 N CB -1.044 37.451 38.487 0.013 0.000 0.930 64 N HN 0.606 nan 8.380 nan 0.000 0.543 65 I N -3.457 117.123 120.570 0.016 0.000 2.761 65 I HA 0.044 4.223 4.170 0.015 0.000 0.261 65 I C 1.334 177.469 176.117 0.030 0.000 1.198 65 I CA 0.061 61.372 61.300 0.019 0.000 1.482 65 I CB -0.082 37.925 38.000 0.012 0.000 1.100 65 I HN 0.300 nan 8.210 nan 0.000 0.445 66 M N 2.916 122.541 119.600 0.041 0.000 2.261 66 M HA 0.060 4.549 4.480 0.015 0.000 0.350 66 M C -0.519 175.806 176.300 0.041 0.000 1.343 66 M CA 1.108 56.440 55.300 0.054 0.000 1.003 66 M CB 0.276 32.915 32.600 0.064 0.000 1.848 66 M HN 0.218 nan 8.290 nan 0.000 0.456 67 K N 3.091 123.518 120.400 0.045 0.000 2.208 67 K HA 0.261 4.590 4.320 0.015 0.000 0.247 67 K C -1.141 175.484 176.600 0.041 0.000 0.953 67 K CA -0.908 55.401 56.287 0.038 0.000 0.837 67 K CB 1.236 33.757 32.500 0.036 0.000 1.131 67 K HN 0.594 nan 8.250 nan 0.000 0.431 68 D N 1.504 121.924 120.400 0.033 0.000 2.450 68 D HA -0.029 4.620 4.640 0.015 0.000 0.247 68 D C -0.477 175.848 176.300 0.041 0.000 1.162 68 D CA 0.547 54.567 54.000 0.034 0.000 0.879 68 D CB 0.333 41.149 40.800 0.026 0.000 1.163 68 D HN 0.472 nan 8.370 nan 0.000 0.472 69 R N 1.255 121.784 120.500 0.049 0.000 3.264 69 R HA -0.232 4.117 4.340 0.015 0.000 0.251 69 R C -0.169 176.164 176.300 0.055 0.000 0.971 69 R CA 0.568 56.700 56.100 0.053 0.000 0.658 69 R CB -1.751 28.576 30.300 0.045 0.000 1.095 69 R HN 0.727 nan 8.270 nan 0.000 0.443 70 Q N 0.015 119.852 119.800 0.063 0.000 2.394 70 Q HA 0.319 4.668 4.340 0.015 0.000 0.248 70 Q C 0.381 176.420 176.000 0.065 0.000 0.992 70 Q CA 0.088 55.928 55.803 0.061 0.000 0.888 70 Q CB 1.060 29.837 28.738 0.065 0.000 1.257 70 Q HN 0.254 nan 8.270 nan 0.000 0.462 71 T N -1.190 113.399 114.554 0.059 0.000 2.912 71 T HA 0.303 4.662 4.350 0.015 0.000 0.280 71 T C 1.280 176.017 174.700 0.061 0.000 0.989 71 T CA -0.893 61.244 62.100 0.062 0.000 0.995 71 T CB 0.615 69.518 68.868 0.057 0.000 1.077 71 T HN 0.647 nan 8.240 nan 0.000 0.531 72 L N 0.364 121.624 121.223 0.061 0.000 2.131 72 L HA 0.007 4.357 4.340 0.015 0.000 0.210 72 L C 2.579 179.486 176.870 0.062 0.000 1.092 72 L CA 1.084 55.956 54.840 0.052 0.000 0.759 72 L CB -0.626 41.451 42.059 0.030 0.000 0.903 72 L HN 0.684 nan 8.230 nan 0.000 0.435 73 I N -0.427 120.181 120.570 0.062 0.000 2.252 73 I HA -0.263 3.916 4.170 0.015 0.000 0.245 73 I C 2.128 178.274 176.117 0.049 0.000 1.102 73 I CA 0.973 62.309 61.300 0.060 0.000 1.385 73 I CB -0.370 37.665 38.000 0.058 0.000 1.064 73 I HN 0.239 nan 8.210 nan 0.000 0.414 74 D N 1.209 121.637 120.400 0.046 0.000 2.106 74 D HA -0.193 4.456 4.640 0.015 0.000 0.191 74 D C 2.221 178.542 176.300 0.035 0.000 0.997 74 D CA 1.624 55.648 54.000 0.040 0.000 0.834 74 D CB -0.238 40.588 40.800 0.043 0.000 0.956 74 D HN 0.336 nan 8.370 nan 0.000 0.448 75 I N 0.727 121.321 120.570 0.041 0.000 2.202 75 I HA -0.225 3.954 4.170 0.015 0.000 0.242 75 I C 2.422 178.549 176.117 0.017 0.000 1.091 75 I CA 1.082 62.402 61.300 0.033 0.000 1.368 75 I CB -0.460 37.566 38.000 0.043 0.000 1.058 75 I HN -0.043 nan 8.210 nan 0.000 0.410 76 T N 0.140 114.713 114.554 0.032 0.000 2.684 76 T HA -0.195 4.164 4.350 0.015 0.000 0.267 76 T C 1.987 176.681 174.700 -0.011 0.000 1.036 76 T CA 2.288 64.397 62.100 0.015 0.000 1.148 76 T CB -0.553 68.361 68.868 0.077 0.000 0.863 76 T HN 0.578 nan 8.240 nan 0.000 0.436 77 T N 0.865 115.426 114.554 0.012 0.000 2.851 77 T HA 0.014 4.373 4.350 0.015 0.000 0.262 77 T C 2.054 176.753 174.700 -0.001 0.000 1.043 77 T CA 0.570 62.675 62.100 0.010 0.000 1.140 77 T CB -0.244 68.637 68.868 0.023 0.000 0.872 77 T HN 0.291 nan 8.240 nan 0.000 0.446 78 R N 1.053 121.554 120.500 0.002 0.000 2.092 78 R HA 0.155 4.504 4.340 0.015 0.000 0.231 78 R C 2.975 179.264 176.300 -0.018 0.000 1.119 78 R CA 1.213 57.312 56.100 -0.002 0.000 0.970 78 R CB -0.827 29.477 30.300 0.006 0.000 0.864 78 R HN 0.553 nan 8.270 nan 0.000 0.440 79 G N 1.307 110.091 108.800 -0.027 0.000 2.404 79 G HA2 -0.250 3.719 3.960 0.015 0.000 0.215 79 G HA3 -0.250 3.719 3.960 0.015 0.000 0.215 79 G C 1.322 176.180 174.900 -0.071 0.000 1.174 79 G CA 0.385 45.455 45.100 -0.051 0.000 0.780 79 G HN 0.157 nan 8.290 nan 0.000 0.537 80 L N 0.736 121.912 121.223 -0.078 0.000 2.012 80 L HA -0.019 4.330 4.340 0.015 0.000 0.210 80 L C 2.682 179.528 176.870 -0.039 0.000 1.073 80 L CA 2.276 57.068 54.840 -0.079 0.000 0.748 80 L CB -0.717 41.303 42.059 -0.065 0.000 0.891 80 L HN 0.381 nan 8.230 nan 0.000 0.431 81 E N -0.764 119.423 120.200 -0.023 0.000 2.077 81 E HA -0.166 4.193 4.350 0.015 0.000 0.193 81 E C 2.054 178.636 176.600 -0.030 0.000 0.989 81 E CA 1.036 57.427 56.400 -0.015 0.000 0.800 81 E CB -0.542 29.154 29.700 -0.007 0.000 0.746 81 E HN 0.690 nan 8.360 nan 0.000 0.452 82 G N 1.147 109.924 108.800 -0.038 0.000 2.404 82 G HA2 -0.215 3.754 3.960 0.015 0.000 0.215 82 G HA3 -0.215 3.754 3.960 0.015 0.000 0.215 82 G C 1.577 176.427 174.900 -0.084 0.000 1.174 82 G CA 0.346 45.417 45.100 -0.048 0.000 0.780 82 G HN 0.074 nan 8.290 nan 0.000 0.537 83 L N 0.444 121.611 121.223 -0.092 0.000 2.131 83 L HA -0.068 4.281 4.340 0.015 0.000 0.210 83 L C 2.516 179.313 176.870 -0.121 0.000 1.092 83 L CA 1.419 56.184 54.840 -0.126 0.000 0.759 83 L CB -0.371 41.618 42.059 -0.117 0.000 0.903 83 L HN 0.234 nan 8.230 nan 0.000 0.435 84 D N 0.367 120.721 120.400 -0.077 0.000 2.117 84 D HA -0.195 4.454 4.640 0.015 0.000 0.197 84 D C 2.140 178.393 176.300 -0.079 0.000 0.987 84 D CA 1.408 55.376 54.000 -0.053 0.000 0.829 84 D CB 0.175 40.968 40.800 -0.011 0.000 0.961 84 D HN 0.135 nan 8.370 nan 0.000 0.460 85 K N -0.347 120.002 120.400 -0.084 0.000 2.097 85 K HA -0.056 4.273 4.320 0.015 0.000 0.205 85 K C 2.183 178.690 176.600 -0.154 0.000 1.050 85 K CA 0.869 57.104 56.287 -0.087 0.000 0.938 85 K CB -0.022 32.444 32.500 -0.057 0.000 0.718 85 K HN 0.067 nan 8.250 nan 0.000 0.442 86 V N 1.639 121.399 119.914 -0.257 0.000 2.343 86 V HA -0.248 3.881 4.120 0.015 0.000 0.247 86 V C 2.223 178.063 176.094 -0.423 0.000 1.051 86 V CA 1.690 63.669 62.300 -0.534 0.000 1.036 86 V CB -0.355 31.035 31.823 -0.721 0.000 0.654 86 V HN 0.343 nan 8.190 nan 0.000 0.451 87 M N -0.869 118.577 119.600 -0.257 0.000 2.229 87 M HA -0.164 4.325 4.480 0.015 0.000 0.264 87 M C 2.212 178.444 176.300 -0.112 0.000 1.063 87 M CA 1.685 56.885 55.300 -0.166 0.000 1.114 87 M CB -0.380 32.153 32.600 -0.111 0.000 1.387 87 M HN 0.202 nan 8.290 nan 0.000 0.420 88 K N -0.144 120.197 120.400 -0.099 0.000 2.155 88 K HA -0.144 4.185 4.320 0.015 0.000 0.203 88 K C 1.884 178.455 176.600 -0.049 0.000 1.052 88 K CA 0.995 57.246 56.287 -0.061 0.000 0.948 88 K CB 0.004 32.474 32.500 -0.050 0.000 0.728 88 K HN 0.356 nan 8.250 nan 0.000 0.448 89 E N 0.312 120.473 120.200 -0.066 0.000 2.051 89 E HA -0.104 4.255 4.350 0.015 0.000 0.189 89 E C 1.767 178.376 176.600 0.016 0.000 0.979 89 E CA 0.913 57.306 56.400 -0.012 0.000 0.803 89 E CB 0.077 29.789 29.700 0.020 0.000 0.761 89 E HN 0.282 nan 8.360 nan 0.000 0.451 90 A N 0.582 123.384 122.820 -0.029 0.000 1.984 90 A HA 0.045 4.374 4.320 0.015 0.000 0.214 90 A C 0.566 178.151 177.584 0.003 0.000 1.173 90 A CA 0.576 52.632 52.037 0.031 0.000 0.673 90 A CB -0.028 18.993 19.000 0.034 0.000 0.830 90 A HN 0.239 nan 8.150 nan 0.000 0.453 91 K N -0.737 119.645 120.400 -0.030 0.000 3.419 91 K HA -0.113 4.216 4.320 0.015 0.000 0.272 91 K C -2.539 174.049 176.600 -0.021 0.000 0.973 91 K CA 0.492 56.765 56.287 -0.024 0.000 0.749 91 K CB -1.646 30.846 32.500 -0.013 0.000 1.403 91 K HN 0.496 nan 8.250 nan 0.000 0.456 92 P HA -0.024 nan 4.420 nan 0.000 0.269 92 P C 0.058 177.338 177.300 -0.033 0.000 1.215 92 P CA 0.006 63.090 63.100 -0.028 0.000 0.780 92 P CB 0.631 32.319 31.700 -0.021 0.000 0.898 93 D N 0.608 120.960 120.400 -0.080 0.000 2.183 93 D HA 0.047 4.696 4.640 0.015 0.000 0.203 93 D C 0.838 177.120 176.300 -0.029 0.000 0.969 93 D CA 1.326 55.249 54.000 -0.128 0.000 0.842 93 D CB 0.435 41.017 40.800 -0.363 0.000 0.957 93 D HN 0.349 nan 8.370 nan 0.000 0.484 94 I N 0.147 120.711 120.570 -0.010 0.000 2.775 94 I HA 0.153 4.332 4.170 0.015 0.000 0.295 94 I C -1.779 174.382 176.117 0.073 0.000 1.287 94 I CA -0.669 60.700 61.300 0.115 0.000 1.029 94 I CB 2.478 40.624 38.000 0.243 0.000 1.282 94 I HN -0.417 nan 8.210 nan 0.000 0.426 95 V N 7.299 127.263 119.914 0.083 0.000 2.435 95 V HA 0.486 4.615 4.120 0.015 0.000 0.290 95 V C -0.274 175.875 176.094 0.091 0.000 1.030 95 V CA -0.519 61.818 62.300 0.062 0.000 0.881 95 V CB 1.650 33.489 31.823 0.028 0.000 0.983 95 V HN 0.458 nan 8.190 nan 0.000 0.445 96 L N 6.011 127.298 121.223 0.106 0.000 2.313 96 L HA 0.756 5.105 4.340 0.015 0.000 0.283 96 L C -0.329 176.631 176.870 0.150 0.000 1.013 96 L CA -0.747 54.181 54.840 0.147 0.000 0.816 96 L CB 1.779 43.926 42.059 0.147 0.000 1.236 96 L HN 0.584 nan 8.230 nan 0.000 0.419 97 V N -1.045 118.963 119.914 0.158 0.000 2.960 97 V HA 0.579 4.708 4.120 0.015 0.000 0.315 97 V C -0.864 175.378 176.094 0.247 0.000 1.087 97 V CA -0.663 61.731 62.300 0.157 0.000 0.982 97 V CB 2.084 33.931 31.823 0.041 0.000 1.039 97 V HN 0.782 nan 8.190 nan 0.000 0.437 98 H N 0.982 120.150 119.070 0.164 0.000 2.547 98 H HA 0.597 5.163 4.556 0.015 0.000 0.342 98 H C 0.580 176.018 175.328 0.183 0.000 1.048 98 H CA 0.710 56.857 56.048 0.165 0.000 1.204 98 H CB 1.448 31.243 29.762 0.054 0.000 1.493 98 H HN 1.468 nan 8.280 nan 0.000 0.511 99 G N 5.082 113.626 108.800 -0.428 0.000 2.574 99 G HA2 -0.368 3.601 3.960 0.015 0.000 0.301 99 G HA3 -0.368 3.601 3.960 0.015 0.000 0.301 99 G C 0.093 175.051 174.900 0.098 0.000 1.166 99 G CA 1.036 45.983 45.100 -0.256 0.000 0.971 99 G HN 0.792 nan 8.290 nan 0.000 0.542 100 D N -0.739 119.705 120.400 0.073 0.000 2.704 100 D HA 0.347 4.996 4.640 0.015 0.000 0.291 100 D C 0.815 177.138 176.300 0.037 0.000 1.610 100 D CA 1.111 55.137 54.000 0.044 0.000 0.807 100 D CB -0.672 40.132 40.800 0.007 0.000 1.233 100 D HN 1.009 nan 8.370 nan 0.000 0.445 101 T N -3.361 111.234 114.554 0.067 0.000 2.788 101 T HA 0.261 4.620 4.350 0.015 0.000 0.287 101 T C 1.361 176.096 174.700 0.059 0.000 1.007 101 T CA 0.031 62.161 62.100 0.050 0.000 1.005 101 T CB 1.317 70.211 68.868 0.043 0.000 1.012 101 T HN -0.086 nan 8.240 nan 0.000 0.530 102 T N 1.156 115.743 114.554 0.054 0.000 2.788 102 T HA -0.100 4.259 4.350 0.015 0.000 0.268 102 T C 2.149 176.898 174.700 0.083 0.000 1.044 102 T CA 1.864 64.028 62.100 0.106 0.000 1.139 102 T CB -0.880 68.039 68.868 0.085 0.000 0.867 102 T HN 0.800 nan 8.240 nan 0.000 0.454 103 T N 2.073 116.648 114.554 0.034 0.000 2.665 103 T HA -0.159 4.200 4.350 0.015 0.000 0.268 103 T C 2.259 176.963 174.700 0.006 0.000 1.035 103 T CA 1.867 63.969 62.100 0.004 0.000 1.151 103 T CB -0.775 68.097 68.868 0.008 0.000 0.862 103 T HN 0.472 nan 8.240 nan 0.000 0.438 104 T N 2.059 116.642 114.554 0.047 0.000 2.684 104 T HA -0.123 4.236 4.350 0.015 0.000 0.267 104 T C 1.558 176.262 174.700 0.005 0.000 1.036 104 T CA 1.465 63.585 62.100 0.032 0.000 1.148 104 T CB -0.586 68.308 68.868 0.042 0.000 0.863 104 T HN 0.426 nan 8.240 nan 0.000 0.436 105 F N 3.366 123.254 119.950 -0.102 0.000 2.075 105 F HA -0.072 4.464 4.527 0.015 0.000 0.297 105 F C 1.845 177.575 175.800 -0.116 0.000 1.113 105 F CA 0.894 58.819 58.000 -0.124 0.000 1.218 105 F CB -0.757 38.178 39.000 -0.109 0.000 0.984 105 F HN 0.206 nan 8.300 nan 0.000 0.472 106 I N 0.430 120.679 120.570 -0.535 0.000 2.761 106 I HA 0.186 4.365 4.170 0.015 0.000 0.261 106 I C 2.206 178.119 176.117 -0.340 0.000 1.198 106 I CA 0.986 61.915 61.300 -0.618 0.000 1.482 106 I CB -2.113 35.628 38.000 -0.432 0.000 1.100 106 I HN 0.115 nan 8.210 nan 0.000 0.445 107 A N 0.841 123.536 122.820 -0.208 0.000 1.877 107 A HA -0.132 4.197 4.320 0.015 0.000 0.216 107 A C 2.436 179.939 177.584 -0.135 0.000 1.186 107 A CA 2.128 54.084 52.037 -0.135 0.000 0.620 107 A CB -1.154 17.806 19.000 -0.068 0.000 0.822 107 A HN 0.494 nan 8.150 nan 0.000 0.443 108 S N -0.563 115.048 115.700 -0.149 0.000 2.368 108 S HA -0.123 4.356 4.470 0.015 0.000 0.225 108 S C 1.857 176.367 174.600 -0.151 0.000 1.030 108 S CA 1.417 59.541 58.200 -0.127 0.000 0.999 108 S CB -0.403 62.720 63.200 -0.129 0.000 0.844 108 S HN 0.439 nan 8.310 nan 0.000 0.459 109 L N 1.826 122.871 121.223 -0.298 0.000 2.027 109 L HA 0.021 4.370 4.340 0.015 0.000 0.206 109 L C 2.409 179.026 176.870 -0.423 0.000 1.074 109 L CA 1.808 56.389 54.840 -0.432 0.000 0.745 109 L CB -1.032 40.620 42.059 -0.678 0.000 0.898 109 L HN 0.255 nan 8.230 nan 0.000 0.433 110 A N -0.624 122.024 122.820 -0.286 0.000 1.902 110 A HA -0.144 4.185 4.320 0.015 0.000 0.217 110 A C 2.453 180.009 177.584 -0.046 0.000 1.181 110 A CA 1.876 53.835 52.037 -0.131 0.000 0.623 110 A CB -1.189 17.746 19.000 -0.108 0.000 0.818 110 A HN 0.549 nan 8.150 nan 0.000 0.443 111 A N -1.027 121.767 122.820 -0.045 0.000 1.883 111 A HA -0.108 4.221 4.320 0.015 0.000 0.217 111 A C 2.067 179.690 177.584 0.064 0.000 1.186 111 A CA 1.794 53.836 52.037 0.009 0.000 0.624 111 A CB -0.788 18.221 19.000 0.015 0.000 0.822 111 A HN 0.758 nan 8.150 nan 0.000 0.444 112 F N -0.653 119.254 119.950 -0.072 0.000 2.134 112 F HA -0.157 4.379 4.527 0.015 0.000 0.299 112 F C 1.879 177.753 175.800 0.122 0.000 1.097 112 F CA 1.243 59.234 58.000 -0.015 0.000 1.264 112 F CB -0.414 38.534 39.000 -0.086 0.000 1.001 112 F HN 0.316 nan 8.300 nan 0.000 0.479 113 Y N 0.373 120.575 120.300 -0.162 0.000 2.639 113 Y HA -0.038 4.521 4.550 0.015 0.000 0.297 113 Y C 1.566 177.346 175.900 -0.200 0.000 1.151 113 Y CA 0.506 58.465 58.100 -0.235 0.000 1.335 113 Y CB -1.101 37.304 38.460 -0.092 0.000 0.994 113 Y HN 0.264 nan 8.280 nan 0.000 0.548 114 N N -0.227 118.469 118.700 -0.008 0.000 2.170 114 N HA 0.008 4.757 4.740 0.015 0.000 0.222 114 N C -0.268 175.214 175.510 -0.047 0.000 1.218 114 N CA 0.114 53.144 53.050 -0.033 0.000 0.889 114 N CB 0.369 38.846 38.487 -0.016 0.000 1.083 114 N HN 0.282 nan 8.380 nan 0.000 0.520 115 Q N 0.639 120.387 119.800 -0.086 0.000 2.435 115 Q HA -0.175 4.174 4.340 0.015 0.000 0.312 115 Q C -0.692 175.324 176.000 0.026 0.000 1.333 115 Q CA 0.750 56.523 55.803 -0.050 0.000 0.883 115 Q CB -1.533 27.168 28.738 -0.061 0.000 1.170 115 Q HN 0.479 nan 8.270 nan 0.000 0.443 116 I N 0.498 121.096 120.570 0.045 0.000 2.377 116 I HA 0.358 4.537 4.170 0.015 0.000 0.293 116 I C -1.970 174.211 176.117 0.107 0.000 0.987 116 I CA -2.554 58.790 61.300 0.072 0.000 1.185 116 I CB 1.352 39.378 38.000 0.043 0.000 1.341 116 I HN -0.128 nan 8.210 nan 0.000 0.455 117 P HA 0.119 nan 4.420 nan 0.000 0.269 117 P C -0.852 176.513 177.300 0.109 0.000 1.215 117 P CA -0.149 63.038 63.100 0.145 0.000 0.780 117 P CB 0.699 32.537 31.700 0.230 0.000 0.898 118 V N 1.934 121.877 119.914 0.049 0.000 2.540 118 V HA 0.654 4.783 4.120 0.015 0.000 0.302 118 V C 0.547 176.624 176.094 -0.028 0.000 1.035 118 V CA -0.468 61.842 62.300 0.017 0.000 0.873 118 V CB 1.916 33.723 31.823 -0.027 0.000 0.992 118 V HN 0.728 nan 8.190 nan 0.000 0.428 119 G N 1.477 110.309 108.800 0.052 0.000 2.422 119 G HA2 0.476 4.445 3.960 0.015 0.000 0.317 119 G HA3 0.476 4.445 3.960 0.015 0.000 0.317 119 G C -0.855 174.155 174.900 0.184 0.000 1.210 119 G CA -0.362 44.792 45.100 0.090 0.000 0.930 119 G HN 0.856 nan 8.290 nan 0.000 0.468 120 H N 2.988 122.014 119.070 -0.073 0.000 2.641 120 H HA 0.369 4.934 4.556 0.015 0.000 0.295 120 H C -0.394 175.026 175.328 0.153 0.000 1.070 120 H CA -0.694 55.352 56.048 -0.004 0.000 1.257 120 H CB 0.968 30.673 29.762 -0.096 0.000 1.393 120 H HN 0.209 nan 8.280 nan 0.000 0.464 121 V N 5.755 125.871 119.914 0.336 0.000 2.488 121 V HA -0.007 4.122 4.120 0.015 0.000 0.277 121 V C 0.669 176.671 176.094 -0.154 0.000 1.046 121 V CA -0.019 62.410 62.300 0.215 0.000 0.986 121 V CB 0.847 32.803 31.823 0.221 0.000 0.989 121 V HN 1.032 nan 8.190 nan 0.000 0.475 122 E N 2.406 122.508 120.200 -0.164 0.000 2.267 122 E HA -0.148 4.211 4.350 0.015 0.000 0.237 122 E C -0.149 176.144 176.600 -0.511 0.000 1.170 122 E CA 0.378 56.605 56.400 -0.288 0.000 0.704 122 E CB -0.749 28.703 29.700 -0.414 0.000 1.234 122 E HN 1.016 nan 8.360 nan 0.000 0.397 123 A N 0.448 123.005 122.820 -0.440 0.000 2.301 123 A HA 0.694 5.023 4.320 0.015 0.000 0.312 123 A C 1.348 178.799 177.584 -0.221 0.000 1.182 123 A CA 0.584 52.307 52.037 -0.524 0.000 0.826 123 A CB 1.214 20.059 19.000 -0.258 0.000 1.134 123 A HN 1.204 nan 8.150 nan 0.000 0.501 124 G N 0.664 109.366 108.800 -0.164 0.000 2.141 124 G HA2 -0.117 3.852 3.960 0.015 0.000 0.231 124 G HA3 -0.117 3.852 3.960 0.015 0.000 0.231 124 G C -0.202 174.613 174.900 -0.142 0.000 0.984 124 G CA 0.041 45.071 45.100 -0.116 0.000 0.660 124 G HN 0.741 nan 8.290 nan 0.000 0.525 125 L N 1.290 122.418 121.223 -0.158 0.000 2.416 125 L HA 0.643 4.992 4.340 0.015 0.000 0.272 125 L C 0.776 177.460 176.870 -0.309 0.000 1.161 125 L CA 0.250 54.979 54.840 -0.185 0.000 0.845 125 L CB 0.607 42.580 42.059 -0.143 0.000 1.119 125 L HN 0.187 nan 8.230 nan 0.000 0.464 126 R N 0.940 121.148 120.500 -0.486 0.000 2.651 126 R HA 0.420 4.769 4.340 0.015 0.000 0.278 126 R C 0.446 176.236 176.300 -0.849 0.000 1.010 126 R CA -0.159 55.408 56.100 -0.889 0.000 0.896 126 R CB 1.610 30.849 30.300 -1.768 0.000 1.211 126 R HN 0.719 nan 8.270 nan 0.000 0.456 127 T N -3.327 110.877 114.554 -0.584 0.000 2.990 127 T HA 0.054 4.413 4.350 0.015 0.000 0.250 127 T C 0.470 175.175 174.700 0.009 0.000 1.041 127 T CA -0.133 61.831 62.100 -0.226 0.000 1.010 127 T CB 0.159 68.978 68.868 -0.082 0.000 1.003 127 T HN 0.640 nan 8.240 nan 0.000 0.499 128 W N 1.633 122.914 121.300 -0.031 0.000 3.834 128 W HA -0.134 4.535 4.660 0.015 0.000 0.320 128 W C -0.654 175.837 176.519 -0.047 0.000 1.201 128 W CA 0.677 57.997 57.345 -0.041 0.000 0.701 128 W CB -2.117 27.323 29.460 -0.034 0.000 2.264 128 W HN 0.439 nan 8.180 nan 0.000 1.413 129 D N 0.688 121.124 120.400 0.060 0.000 2.469 129 D HA 0.205 4.854 4.640 0.015 0.000 0.251 129 D C 1.218 177.481 176.300 -0.062 0.000 1.173 129 D CA -0.226 53.788 54.000 0.022 0.000 0.882 129 D CB 0.818 41.653 40.800 0.057 0.000 1.129 129 D HN 0.208 nan 8.370 nan 0.000 0.549 130 K N 2.295 122.581 120.400 -0.190 0.000 2.504 130 K HA -0.089 4.240 4.320 0.015 0.000 0.195 130 K C 0.116 176.553 176.600 -0.271 0.000 1.036 130 K CA 0.927 57.037 56.287 -0.296 0.000 0.984 130 K CB -0.004 32.231 32.500 -0.441 0.000 0.788 130 K HN 0.260 nan 8.250 nan 0.000 0.488 131 Y N 0.593 120.944 120.300 0.086 0.000 2.507 131 Y HA 0.301 4.860 4.550 0.015 0.000 0.254 131 Y C -0.036 175.903 175.900 0.064 0.000 1.171 131 Y CA -0.954 57.187 58.100 0.067 0.000 1.238 131 Y CB 1.089 39.515 38.460 -0.057 0.000 1.148 131 Y HN 0.047 nan 8.280 nan 0.000 0.525 132 S N 1.939 117.734 115.700 0.157 0.000 2.446 132 S HA 0.342 4.821 4.470 0.015 0.000 0.230 132 S C -3.220 171.402 174.600 0.037 0.000 1.051 132 S CA -1.103 57.154 58.200 0.095 0.000 1.113 132 S CB 0.866 64.111 63.200 0.074 0.000 1.184 132 S HN -0.157 nan 8.310 nan 0.000 0.435 133 P HA 0.297 nan 4.420 nan 0.000 0.282 133 P C -1.498 175.866 177.300 0.108 0.000 1.249 133 P CA -0.400 62.731 63.100 0.052 0.000 0.806 133 P CB 0.468 32.167 31.700 -0.000 0.000 0.984 134 Y N 5.173 125.482 120.300 0.015 0.000 2.328 134 Y HA 0.410 4.969 4.550 0.015 0.000 0.336 134 Y C -1.972 173.946 175.900 0.029 0.000 0.960 134 Y CA -2.593 55.531 58.100 0.039 0.000 1.134 134 Y CB 2.193 40.717 38.460 0.107 0.000 1.166 134 Y HN 0.245 nan 8.280 nan 0.000 0.464 135 P HA 0.141 nan 4.420 nan 0.000 0.263 135 P C -0.065 177.088 177.300 -0.245 0.000 1.448 135 P CA 0.323 63.087 63.100 -0.560 0.000 0.983 135 P CB 0.637 31.946 31.700 -0.652 0.000 1.481 136 E N 0.743 120.864 120.200 -0.130 0.000 2.106 136 E HA -0.204 4.155 4.350 0.015 0.000 0.192 136 E C 1.944 178.484 176.600 -0.101 0.000 0.984 136 E CA 1.152 57.500 56.400 -0.086 0.000 0.806 136 E CB -0.440 29.235 29.700 -0.041 0.000 0.750 136 E HN 0.243 nan 8.360 nan 0.000 0.458 137 E N 0.261 120.400 120.200 -0.103 0.000 2.058 137 E HA -0.219 4.140 4.350 0.015 0.000 0.194 137 E C 1.851 178.359 176.600 -0.153 0.000 0.997 137 E CA 1.279 57.599 56.400 -0.133 0.000 0.801 137 E CB -0.129 29.496 29.700 -0.125 0.000 0.746 137 E HN 0.151 nan 8.360 nan 0.000 0.450 138 M N 0.520 120.018 119.600 -0.170 0.000 2.175 138 M HA -0.056 4.433 4.480 0.015 0.000 0.264 138 M C 1.413 177.564 176.300 -0.249 0.000 1.063 138 M CA 1.382 56.555 55.300 -0.211 0.000 1.119 138 M CB -0.359 32.101 32.600 -0.233 0.000 1.377 138 M HN 0.076 nan 8.290 nan 0.000 0.415 139 N N 0.589 119.153 118.700 -0.226 0.000 2.084 139 N HA -0.168 4.581 4.740 0.015 0.000 0.190 139 N C 1.640 177.079 175.510 -0.120 0.000 1.030 139 N CA 1.788 54.720 53.050 -0.198 0.000 0.849 139 N CB -0.591 37.839 38.487 -0.095 0.000 1.012 139 N HN 0.577 nan 8.380 nan 0.000 0.423 140 R N 0.688 121.142 120.500 -0.077 0.000 2.148 140 R HA 0.038 4.387 4.340 0.015 0.000 0.223 140 R C 1.541 177.829 176.300 -0.019 0.000 1.088 140 R CA 0.853 56.956 56.100 0.005 0.000 0.985 140 R CB -0.302 30.013 30.300 0.026 0.000 0.880 140 R HN 0.220 nan 8.270 nan 0.000 0.451 141 Q N 1.250 120.996 119.800 -0.090 0.000 2.049 141 Q HA -0.003 4.346 4.340 0.015 0.000 0.198 141 Q C 2.402 178.349 176.000 -0.089 0.000 0.971 141 Q CA 1.190 56.941 55.803 -0.087 0.000 0.833 141 Q CB -0.135 28.536 28.738 -0.111 0.000 0.896 141 Q HN 0.400 nan 8.270 nan 0.000 0.434 142 L N 0.146 121.284 121.223 -0.142 0.000 1.970 142 L HA -0.206 4.143 4.340 0.015 0.000 0.212 142 L C 2.530 179.360 176.870 -0.067 0.000 1.071 142 L CA 1.619 56.376 54.840 -0.138 0.000 0.751 142 L CB -0.998 40.873 42.059 -0.313 0.000 0.889 142 L HN 0.183 nan 8.230 nan 0.000 0.432 143 T N -0.231 114.278 114.554 -0.076 0.000 2.737 143 T HA -0.199 4.160 4.350 0.015 0.000 0.269 143 T C 1.797 176.414 174.700 -0.137 0.000 1.040 143 T CA 1.424 63.417 62.100 -0.178 0.000 1.142 143 T CB -0.724 67.884 68.868 -0.433 0.000 0.861 143 T HN 0.619 nan 8.240 nan 0.000 0.456 144 G N 1.439 110.232 108.800 -0.011 0.000 2.440 144 G HA2 -0.187 3.782 3.960 0.015 0.000 0.218 144 G HA3 -0.187 3.782 3.960 0.015 0.000 0.218 144 G C 1.784 176.749 174.900 0.108 0.000 1.154 144 G CA 1.268 46.446 45.100 0.130 0.000 0.767 144 G HN 0.583 nan 8.290 nan 0.000 0.552 145 V N -2.071 117.844 119.914 0.001 0.000 2.809 145 V HA 0.111 4.240 4.120 0.015 0.000 0.256 145 V C 2.532 178.577 176.094 -0.082 0.000 1.080 145 V CA 1.674 63.955 62.300 -0.033 0.000 1.102 145 V CB -0.309 31.475 31.823 -0.066 0.000 0.705 145 V HN 0.335 nan 8.190 nan 0.000 0.475 146 M N 0.898 120.431 119.600 -0.112 0.000 2.334 146 M HA 0.335 4.824 4.480 0.015 0.000 0.266 146 M C 1.386 177.617 176.300 -0.114 0.000 1.082 146 M CA 0.923 56.123 55.300 -0.167 0.000 1.141 146 M CB -0.123 32.368 32.600 -0.182 0.000 1.380 146 M HN 0.448 nan 8.290 nan 0.000 0.440 147 A N 0.888 123.635 122.820 -0.121 0.000 2.425 147 A HA 0.075 4.404 4.320 0.015 0.000 0.249 147 A C -0.008 177.410 177.584 -0.277 0.000 1.084 147 A CA -0.147 51.746 52.037 -0.239 0.000 0.781 147 A CB 0.080 18.844 19.000 -0.392 0.000 1.019 147 A HN 0.357 nan 8.150 nan 0.000 0.490 148 D N 0.439 120.690 120.400 -0.247 0.000 2.240 148 D HA 0.181 4.830 4.640 0.015 0.000 0.206 148 D C -0.043 176.048 176.300 -0.347 0.000 0.963 148 D CA 0.882 54.755 54.000 -0.212 0.000 0.863 148 D CB 0.045 40.773 40.800 -0.120 0.000 0.973 148 D HN 0.461 nan 8.370 nan 0.000 0.501 149 L N 0.171 121.098 121.223 -0.493 0.000 2.386 149 L HA 0.484 4.833 4.340 0.015 0.000 0.271 149 L C -1.152 175.223 176.870 -0.826 0.000 0.993 149 L CA -0.876 53.630 54.840 -0.556 0.000 0.819 149 L CB 1.986 43.714 42.059 -0.552 0.000 1.294 149 L HN -0.041 nan 8.230 nan 0.000 0.414 150 H N 2.638 121.411 119.070 -0.494 0.000 2.708 150 H HA 0.403 4.968 4.556 0.015 0.000 0.320 150 H C -1.172 173.914 175.328 -0.405 0.000 0.991 150 H CA -0.279 55.542 56.048 -0.377 0.000 1.243 150 H CB 0.893 30.533 29.762 -0.203 0.000 1.446 150 H HN 0.267 nan 8.280 nan 0.000 0.502 151 F N 1.700 121.728 119.950 0.129 0.000 2.351 151 F HA 0.281 4.817 4.527 0.016 0.000 0.362 151 F C 0.361 176.169 175.800 0.015 0.000 1.131 151 F CA -0.595 57.465 58.000 0.101 0.000 1.187 151 F CB 0.487 39.517 39.000 0.051 0.000 1.434 151 F HN 0.348 nan 8.300 nan 0.000 0.553 152 S N 5.142 120.935 115.700 0.154 0.000 2.523 152 S HA 0.169 4.648 4.470 0.015 0.000 0.275 152 S C -1.430 173.227 174.600 0.094 0.000 1.281 152 S CA -0.968 57.271 58.200 0.065 0.000 1.050 152 S CB 1.194 64.410 63.200 0.027 0.000 0.937 152 S HN 0.331 nan 8.310 nan 0.000 0.492 153 P HA -0.008 nan 4.420 nan 0.000 0.219 153 P C 0.567 177.935 177.300 0.113 0.000 1.150 153 P CA 0.966 64.132 63.100 0.109 0.000 0.814 153 P CB -0.098 31.679 31.700 0.128 0.000 0.787 154 T N -6.081 108.525 114.554 0.087 0.000 2.883 154 T HA 0.694 5.053 4.350 0.015 0.000 0.301 154 T C 1.068 175.787 174.700 0.031 0.000 1.158 154 T CA -0.248 61.885 62.100 0.054 0.000 1.007 154 T CB 1.641 70.543 68.868 0.057 0.000 1.186 154 T HN -0.082 nan 8.240 nan 0.000 0.499 155 A N 1.212 124.039 122.820 0.013 0.000 1.908 155 A HA -0.066 4.263 4.320 0.015 0.000 0.218 155 A C 2.186 179.777 177.584 0.011 0.000 1.181 155 A CA 1.814 53.855 52.037 0.007 0.000 0.627 155 A CB -0.914 18.084 19.000 -0.003 0.000 0.818 155 A HN 0.912 nan 8.150 nan 0.000 0.445 156 K N 0.243 120.655 120.400 0.020 0.000 2.057 156 K HA -0.120 4.209 4.320 0.015 0.000 0.207 156 K C 2.424 179.050 176.600 0.043 0.000 1.049 156 K CA 1.618 57.929 56.287 0.040 0.000 0.931 156 K CB -0.205 32.329 32.500 0.057 0.000 0.714 156 K HN 0.680 nan 8.250 nan 0.000 0.440 157 S N 1.075 116.790 115.700 0.026 0.000 2.383 157 S HA -0.107 4.372 4.470 0.015 0.000 0.227 157 S C 2.307 176.894 174.600 -0.022 0.000 1.026 157 S CA 0.892 59.089 58.200 -0.004 0.000 0.981 157 S CB -0.367 62.824 63.200 -0.016 0.000 0.818 157 S HN 0.302 nan 8.310 nan 0.000 0.472 158 A N 2.015 124.824 122.820 -0.018 0.000 1.883 158 A HA -0.090 4.239 4.320 0.015 0.000 0.217 158 A C 2.434 179.989 177.584 -0.048 0.000 1.186 158 A CA 2.223 54.233 52.037 -0.046 0.000 0.624 158 A CB -1.768 17.212 19.000 -0.034 0.000 0.822 158 A HN 0.531 nan 8.150 nan 0.000 0.444 159 T N 0.666 115.212 114.554 -0.014 0.000 2.720 159 T HA -0.151 4.208 4.350 0.015 0.000 0.268 159 T C 1.848 176.560 174.700 0.021 0.000 1.037 159 T CA 1.523 63.622 62.100 -0.002 0.000 1.144 159 T CB -0.461 68.415 68.868 0.013 0.000 0.864 159 T HN 0.530 nan 8.240 nan 0.000 0.444 160 N N 1.351 120.087 118.700 0.060 0.000 2.069 160 N HA -0.024 4.725 4.740 0.015 0.000 0.191 160 N C 1.850 177.383 175.510 0.039 0.000 1.031 160 N CA 1.019 54.143 53.050 0.124 0.000 0.852 160 N CB -0.633 37.929 38.487 0.124 0.000 1.018 160 N HN 0.358 nan 8.380 nan 0.000 0.423 161 L N 0.796 121.988 121.223 -0.052 0.000 2.093 161 L HA -0.131 4.218 4.340 0.015 0.000 0.208 161 L C 2.575 179.369 176.870 -0.126 0.000 1.085 161 L CA 0.987 55.744 54.840 -0.138 0.000 0.755 161 L CB -0.424 41.469 42.059 -0.277 0.000 0.904 161 L HN 0.227 nan 8.230 nan 0.000 0.435 162 Q N 0.487 120.227 119.800 -0.099 0.000 2.084 162 Q HA -0.221 4.128 4.340 0.015 0.000 0.202 162 Q C 2.107 178.074 176.000 -0.055 0.000 0.978 162 Q CA 1.524 57.276 55.803 -0.085 0.000 0.844 162 Q CB 0.134 28.831 28.738 -0.069 0.000 0.898 162 Q HN 0.380 nan 8.270 nan 0.000 0.426 163 K N 0.110 120.493 120.400 -0.028 0.000 2.362 163 K HA -0.116 4.213 4.320 0.015 0.000 0.200 163 K C 1.029 177.622 176.600 -0.011 0.000 1.046 163 K CA 0.949 57.227 56.287 -0.016 0.000 0.952 163 K CB 0.158 32.659 32.500 0.002 0.000 0.753 163 K HN 0.324 nan 8.250 nan 0.000 0.466 164 E N 0.600 120.793 120.200 -0.012 0.000 2.437 164 E HA -0.014 4.345 4.350 0.015 0.000 0.189 164 E C -0.241 176.335 176.600 -0.039 0.000 1.054 164 E CA -0.246 56.145 56.400 -0.015 0.000 0.874 164 E CB 0.040 29.735 29.700 -0.008 0.000 1.011 164 E HN 0.156 nan 8.360 nan 0.000 0.474 165 N N 1.296 119.966 118.700 -0.049 0.000 2.776 165 N HA -0.148 4.601 4.740 0.015 0.000 0.250 165 N C -1.006 174.464 175.510 -0.067 0.000 1.112 165 N CA 0.588 53.607 53.050 -0.051 0.000 0.733 165 N CB -0.829 37.637 38.487 -0.035 0.000 1.097 165 N HN -0.011 nan 8.380 nan 0.000 0.558 166 K N 0.784 121.119 120.400 -0.109 0.000 2.319 166 K HA 0.114 4.443 4.320 0.015 0.000 0.265 166 K C -0.044 176.487 176.600 -0.114 0.000 1.000 166 K CA -0.306 55.894 56.287 -0.144 0.000 0.943 166 K CB 0.306 32.604 32.500 -0.337 0.000 0.950 166 K HN 0.159 nan 8.250 nan 0.000 0.485 167 D N 2.378 122.734 120.400 -0.074 0.000 2.389 167 D HA -0.066 4.583 4.640 0.015 0.000 0.263 167 D C 0.281 176.516 176.300 -0.108 0.000 1.255 167 D CA 0.516 54.479 54.000 -0.061 0.000 0.914 167 D CB 0.408 41.196 40.800 -0.020 0.000 1.116 167 D HN 0.448 nan 8.370 nan 0.000 0.502 168 E N 1.526 121.658 120.200 -0.114 0.000 2.171 168 E HA -0.206 4.153 4.350 0.015 0.000 0.197 168 E C 1.653 178.131 176.600 -0.204 0.000 0.997 168 E CA 1.316 57.627 56.400 -0.148 0.000 0.810 168 E CB 0.036 29.672 29.700 -0.107 0.000 0.738 168 E HN 0.563 nan 8.360 nan 0.000 0.467 169 S N 0.161 115.768 115.700 -0.155 0.000 2.561 169 S HA 0.037 4.516 4.470 0.015 0.000 0.225 169 S C 1.509 175.954 174.600 -0.258 0.000 0.977 169 S CA 0.188 58.290 58.200 -0.164 0.000 0.926 169 S CB 0.214 63.383 63.200 -0.052 0.000 0.769 169 S HN 0.073 nan 8.310 nan 0.000 0.533 170 R N 0.434 120.773 120.500 -0.269 0.000 2.472 170 R HA 0.485 4.834 4.340 0.015 0.000 0.279 170 R C -0.374 175.690 176.300 -0.394 0.000 0.953 170 R CA -0.066 55.899 56.100 -0.225 0.000 1.088 170 R CB -0.068 30.224 30.300 -0.014 0.000 1.197 170 R HN 0.469 nan 8.270 nan 0.000 0.536 171 I N 1.123 121.319 120.570 -0.622 0.000 2.378 171 I HA 0.367 4.546 4.170 0.015 0.000 0.291 171 I C -0.825 174.877 176.117 -0.691 0.000 0.992 171 I CA -0.668 60.359 61.300 -0.455 0.000 1.154 171 I CB 1.138 38.970 38.000 -0.280 0.000 1.315 171 I HN -0.233 nan 8.210 nan 0.000 0.448 172 F N 6.149 126.109 119.950 0.017 0.000 2.547 172 F HA 0.547 5.083 4.527 0.015 0.000 0.316 172 F C -0.171 175.689 175.800 0.101 0.000 1.121 172 F CA -0.633 57.416 58.000 0.082 0.000 0.911 172 F CB 1.556 40.663 39.000 0.177 0.000 1.179 172 F HN 0.155 nan 8.300 nan 0.000 0.443 173 I N 2.210 122.921 120.570 0.235 0.000 2.315 173 I HA 0.282 4.461 4.170 0.015 0.000 0.291 173 I C 0.659 176.873 176.117 0.162 0.000 1.006 173 I CA -0.028 61.365 61.300 0.154 0.000 1.265 173 I CB 1.569 39.621 38.000 0.086 0.000 1.387 173 I HN 0.857 nan 8.210 nan 0.000 0.475 174 T N 0.975 115.616 114.554 0.146 0.000 2.975 174 T HA 0.477 4.836 4.350 0.015 0.000 0.261 174 T C 0.742 175.486 174.700 0.073 0.000 0.984 174 T CA 0.092 62.257 62.100 0.107 0.000 0.911 174 T CB 0.522 69.451 68.868 0.102 0.000 1.127 174 T HN 0.986 nan 8.240 nan 0.000 0.514 175 G N 1.737 110.587 108.800 0.084 0.000 2.730 175 G HA2 -0.103 3.866 3.960 0.015 0.000 0.686 175 G HA3 -0.103 3.866 3.960 0.015 0.000 0.686 175 G C -0.983 173.974 174.900 0.095 0.000 1.343 175 G CA -0.565 44.587 45.100 0.088 0.000 0.826 175 G HN 0.586 nan 8.290 nan 0.000 0.582 176 N N -0.029 118.742 118.700 0.119 0.000 2.455 176 N HA 0.373 5.122 4.740 0.015 0.000 0.280 176 N C 1.980 177.520 175.510 0.051 0.000 1.055 176 N CA 0.473 53.575 53.050 0.087 0.000 0.961 176 N CB 1.240 39.769 38.487 0.069 0.000 1.121 176 N HN 0.999 nan 8.380 nan 0.000 0.476 177 T N 0.710 115.283 114.554 0.032 0.000 2.977 177 T HA -0.075 4.284 4.350 0.015 0.000 0.271 177 T C 1.752 176.443 174.700 -0.015 0.000 1.105 177 T CA 0.954 63.051 62.100 -0.005 0.000 1.116 177 T CB -0.144 68.702 68.868 -0.037 0.000 0.878 177 T HN 0.485 nan 8.240 nan 0.000 0.509 178 A N 2.088 124.905 122.820 -0.005 0.000 1.986 178 A HA -0.010 4.319 4.320 0.015 0.000 0.220 178 A C 2.302 179.892 177.584 0.010 0.000 1.171 178 A CA 1.510 53.544 52.037 -0.004 0.000 0.640 178 A CB -0.655 18.334 19.000 -0.019 0.000 0.811 178 A HN 0.556 nan 8.150 nan 0.000 0.451 179 I N 0.159 120.740 120.570 0.017 0.000 2.406 179 I HA -0.140 4.039 4.170 0.015 0.000 0.249 179 I C 1.638 177.767 176.117 0.020 0.000 1.122 179 I CA 1.338 62.649 61.300 0.018 0.000 1.431 179 I CB -1.744 36.282 38.000 0.043 0.000 1.087 179 I HN 0.233 nan 8.210 nan 0.000 0.424 180 D N 1.740 122.151 120.400 0.018 0.000 2.133 180 D HA -0.160 4.489 4.640 0.015 0.000 0.195 180 D C 2.314 178.644 176.300 0.050 0.000 0.997 180 D CA 1.774 55.786 54.000 0.020 0.000 0.840 180 D CB -0.101 40.697 40.800 -0.005 0.000 0.947 180 D HN 0.327 nan 8.370 nan 0.000 0.452 181 A N 0.261 123.119 122.820 0.063 0.000 1.873 181 A HA -0.093 4.236 4.320 0.015 0.000 0.215 181 A C 2.096 179.796 177.584 0.193 0.000 1.186 181 A CA 0.918 53.054 52.037 0.166 0.000 0.616 181 A CB -0.864 18.243 19.000 0.178 0.000 0.823 181 A HN 0.229 nan 8.150 nan 0.000 0.442 182 L N 0.818 122.097 121.223 0.093 0.000 2.042 182 L HA -0.210 4.139 4.340 0.015 0.000 0.210 182 L C 2.498 179.371 176.870 0.005 0.000 1.076 182 L CA 2.745 57.557 54.840 -0.046 0.000 0.749 182 L CB -0.529 41.420 42.059 -0.183 0.000 0.893 182 L HN 0.614 nan 8.230 nan 0.000 0.432 183 K N -1.694 118.719 120.400 0.022 0.000 2.283 183 K HA -0.117 4.212 4.320 0.015 0.000 0.202 183 K C 1.563 178.187 176.600 0.040 0.000 1.048 183 K CA 1.630 57.929 56.287 0.020 0.000 0.948 183 K CB -0.683 31.829 32.500 0.019 0.000 0.742 183 K HN 0.493 nan 8.250 nan 0.000 0.458 184 T N -2.356 112.241 114.554 0.072 0.000 3.044 184 T HA 0.019 4.378 4.350 0.015 0.000 0.250 184 T C 1.835 176.572 174.700 0.061 0.000 1.081 184 T CA 0.659 62.802 62.100 0.070 0.000 1.040 184 T CB 0.077 69.004 68.868 0.098 0.000 0.962 184 T HN 0.409 nan 8.240 nan 0.000 0.506 185 T N -0.012 114.598 114.554 0.093 0.000 3.021 185 T HA 0.287 4.646 4.350 0.015 0.000 0.245 185 T C 0.773 175.497 174.700 0.040 0.000 1.028 185 T CA -0.026 62.127 62.100 0.088 0.000 1.139 185 T CB -0.717 68.293 68.868 0.238 0.000 0.884 185 T HN 0.188 nan 8.240 nan 0.000 0.457 186 V N 3.807 123.738 119.914 0.028 0.000 2.655 186 V HA 0.344 4.473 4.120 0.015 0.000 0.300 186 V C 0.070 176.152 176.094 -0.020 0.000 1.044 186 V CA -0.318 61.964 62.300 -0.030 0.000 1.095 186 V CB 0.109 31.904 31.823 -0.047 0.000 0.952 186 V HN 0.687 nan 8.190 nan 0.000 0.485 187 K N 2.362 122.744 120.400 -0.030 0.000 2.508 187 K HA 0.591 4.920 4.320 0.015 0.000 0.260 187 K C 0.260 176.877 176.600 0.028 0.000 0.949 187 K CA -0.840 55.454 56.287 0.013 0.000 0.834 187 K CB 2.296 34.822 32.500 0.043 0.000 1.365 187 K HN 0.312 nan 8.250 nan 0.000 0.437 188 E N 1.093 121.316 120.200 0.038 0.000 2.158 188 E HA -0.018 4.341 4.350 0.015 0.000 0.191 188 E C -0.336 176.309 176.600 0.074 0.000 0.982 188 E CA 1.271 57.697 56.400 0.044 0.000 0.823 188 E CB 0.280 30.000 29.700 0.032 0.000 0.766 188 E HN 0.579 nan 8.360 nan 0.000 0.468 189 T N 0.854 115.461 114.554 0.088 0.000 2.756 189 T HA 0.401 4.760 4.350 0.015 0.000 0.290 189 T C -1.633 173.175 174.700 0.179 0.000 0.985 189 T CA -0.276 61.883 62.100 0.100 0.000 0.955 189 T CB 0.341 69.245 68.868 0.060 0.000 0.930 189 T HN 0.192 nan 8.240 nan 0.000 0.451 190 Y N 2.112 122.422 120.300 0.016 0.000 2.474 190 Y HA 0.531 5.084 4.550 0.005 0.000 0.326 190 Y C -0.999 174.919 175.900 0.029 0.000 1.160 190 Y CA -0.681 57.433 58.100 0.023 0.000 1.056 190 Y CB 1.491 39.965 38.460 0.024 0.000 1.330 190 Y HN 0.566 nan 8.280 nan 0.000 0.447 191 S N 3.376 118.642 115.700 -0.723 0.000 2.595 191 S HA 0.743 5.222 4.470 0.015 0.000 0.281 191 S C -2.249 171.889 174.600 -0.771 0.000 1.117 191 S CA -0.374 57.480 58.200 -0.577 0.000 0.873 191 S CB 1.496 64.548 63.200 -0.248 0.000 1.108 191 S HN 0.955 nan 8.310 nan 0.000 0.477 192 H N 1.024 119.831 119.070 -0.438 0.000 3.079 192 H HA 0.444 5.007 4.556 0.012 0.000 0.356 192 H C -2.456 172.804 175.328 -0.114 0.000 1.221 192 H CA -1.245 54.658 56.048 -0.243 0.000 1.185 192 H CB 2.057 31.770 29.762 -0.082 0.000 1.882 192 H HN 0.353 nan 8.280 nan 0.000 0.543 193 P HA -0.208 nan 4.420 nan 0.000 0.215 193 P C 1.556 178.841 177.300 -0.025 0.000 1.157 193 P CA 1.322 64.300 63.100 -0.204 0.000 0.874 193 P CB 0.158 31.688 31.700 -0.283 0.000 0.790 194 V N -0.749 119.276 119.914 0.184 0.000 2.370 194 V HA -0.256 3.873 4.120 0.015 0.000 0.252 194 V C 2.337 178.473 176.094 0.070 0.000 1.068 194 V CA 1.751 64.128 62.300 0.128 0.000 1.061 194 V CB -1.015 30.933 31.823 0.209 0.000 0.656 194 V HN 0.112 nan 8.190 nan 0.000 0.455 195 L N -1.176 120.118 121.223 0.118 0.000 2.270 195 L HA -0.050 4.299 4.340 0.015 0.000 0.210 195 L C 2.448 179.336 176.870 0.030 0.000 1.104 195 L CA 0.980 55.866 54.840 0.078 0.000 0.804 195 L CB -0.466 41.659 42.059 0.111 0.000 0.937 195 L HN 0.390 nan 8.230 nan 0.000 0.450 196 E N 1.072 121.273 120.200 0.002 0.000 2.047 196 E HA -0.230 4.129 4.350 0.015 0.000 0.191 196 E C 1.912 178.501 176.600 -0.020 0.000 0.987 196 E CA 1.269 57.656 56.400 -0.021 0.000 0.799 196 E CB -0.025 29.646 29.700 -0.049 0.000 0.752 196 E HN 0.489 nan 8.360 nan 0.000 0.449 197 K N 0.933 121.312 120.400 -0.035 0.000 2.515 197 K HA -0.074 4.255 4.320 0.015 0.000 0.196 197 K C 1.889 178.488 176.600 -0.001 0.000 1.038 197 K CA 0.499 56.766 56.287 -0.035 0.000 0.967 197 K CB 0.051 32.499 32.500 -0.087 0.000 0.780 197 K HN 0.001 nan 8.250 nan 0.000 0.483 198 L N 1.171 122.401 121.223 0.011 0.000 2.156 198 L HA 0.063 4.412 4.340 0.015 0.000 0.208 198 L C 1.304 178.190 176.870 0.027 0.000 1.095 198 L CA 1.965 56.827 54.840 0.036 0.000 0.770 198 L CB -0.778 41.305 42.059 0.040 0.000 0.914 198 L HN 0.607 nan 8.230 nan 0.000 0.439 199 G N 0.012 108.821 108.800 0.015 0.000 2.611 199 G HA2 -0.479 3.490 3.960 0.015 0.000 0.301 199 G HA3 -0.479 3.490 3.960 0.015 0.000 0.301 199 G C 0.618 175.524 174.900 0.009 0.000 1.233 199 G CA 0.710 45.816 45.100 0.010 0.000 0.993 199 G HN 0.471 nan 8.290 nan 0.000 0.553 200 N N 1.671 120.373 118.700 0.003 0.000 2.279 200 N HA 0.211 4.960 4.740 0.015 0.000 0.226 200 N C 0.226 175.726 175.510 -0.017 0.000 1.126 200 N CA -0.302 52.746 53.050 -0.004 0.000 0.846 200 N CB 0.098 38.581 38.487 -0.007 0.000 1.050 200 N HN 0.369 nan 8.380 nan 0.000 0.502 201 N N 1.154 119.849 118.700 -0.008 0.000 2.371 201 N HA 0.109 4.858 4.740 0.015 0.000 0.243 201 N C 0.120 175.605 175.510 -0.042 0.000 1.287 201 N CA 0.222 53.259 53.050 -0.022 0.000 0.911 201 N CB 0.608 39.102 38.487 0.012 0.000 1.142 201 N HN 0.102 nan 8.380 nan 0.000 0.451 202 R N 0.508 120.949 120.500 -0.099 0.000 2.390 202 R HA 0.281 4.630 4.340 0.015 0.000 0.291 202 R C -0.401 175.894 176.300 -0.009 0.000 1.070 202 R CA -0.731 55.290 56.100 -0.132 0.000 1.014 202 R CB 0.545 30.595 30.300 -0.416 0.000 1.007 202 R HN 0.315 nan 8.270 nan 0.000 0.466 203 L N 3.828 125.090 121.223 0.064 0.000 2.275 203 L HA 0.309 4.658 4.340 0.015 0.000 0.288 203 L C -0.958 175.982 176.870 0.116 0.000 1.046 203 L CA -0.345 54.548 54.840 0.090 0.000 0.805 203 L CB 1.751 43.859 42.059 0.081 0.000 1.193 203 L HN 0.292 nan 8.230 nan 0.000 0.426 204 V N 6.536 126.511 119.914 0.101 0.000 2.347 204 V HA 0.389 4.518 4.120 0.015 0.000 0.280 204 V C -0.322 175.821 176.094 0.081 0.000 1.021 204 V CA -0.589 61.768 62.300 0.095 0.000 0.847 204 V CB 1.328 33.199 31.823 0.079 0.000 0.990 204 V HN 0.668 nan 8.190 nan 0.000 0.444 205 L N 7.738 129.000 121.223 0.065 0.000 2.296 205 L HA 0.782 5.131 4.340 0.015 0.000 0.286 205 L C -0.287 176.632 176.870 0.081 0.000 1.023 205 L CA -0.147 54.731 54.840 0.064 0.000 0.812 205 L CB 1.367 43.420 42.059 -0.010 0.000 1.223 205 L HN 0.797 nan 8.230 nan 0.000 0.421 206 M N 3.391 123.046 119.600 0.093 0.000 2.530 206 M HA 0.859 5.348 4.480 0.015 0.000 0.307 206 M C -0.930 175.414 176.300 0.073 0.000 1.161 206 M CA -0.372 54.935 55.300 0.013 0.000 0.903 206 M CB 2.248 34.746 32.600 -0.170 0.000 1.711 206 M HN 0.619 nan 8.290 nan 0.000 0.451 207 T N -0.059 114.541 114.554 0.078 0.000 2.916 207 T HA 0.925 5.284 4.350 0.015 0.000 0.305 207 T C -1.186 173.606 174.700 0.154 0.000 1.119 207 T CA -0.532 61.691 62.100 0.204 0.000 1.008 207 T CB 1.911 70.965 68.868 0.311 0.000 1.129 207 T HN 1.298 nan 8.240 nan 0.000 0.480 208 A N 2.209 125.216 122.820 0.312 0.000 2.456 208 A HA 0.776 5.105 4.320 0.015 0.000 0.288 208 A C -0.317 177.485 177.584 0.363 0.000 1.042 208 A CA -0.584 51.611 52.037 0.263 0.000 0.738 208 A CB 0.358 19.515 19.000 0.262 0.000 1.266 208 A HN 1.587 nan 8.150 nan 0.000 0.407 209 H N 0.250 119.376 119.070 0.094 0.000 3.664 209 H HA 0.300 4.865 4.556 0.015 0.000 0.265 209 H C 0.079 175.371 175.328 -0.060 0.000 1.147 209 H CA -0.474 55.550 56.048 -0.041 0.000 1.142 209 H CB -0.057 29.578 29.762 -0.211 0.000 1.870 209 H HN 0.440 nan 8.280 nan 0.000 0.820 210 R N 1.830 122.133 120.500 -0.328 0.000 2.570 210 R HA 0.079 4.428 4.340 0.015 0.000 0.277 210 R C 1.169 177.430 176.300 -0.064 0.000 1.039 210 R CA 0.166 56.132 56.100 -0.224 0.000 1.065 210 R CB 0.795 30.996 30.300 -0.165 0.000 0.964 210 R HN 0.486 nan 8.270 nan 0.000 0.428 211 R N 2.416 122.918 120.500 0.003 0.000 2.091 211 R HA -0.163 4.186 4.340 0.015 0.000 0.238 211 R C 1.615 177.953 176.300 0.064 0.000 1.136 211 R CA 1.983 58.122 56.100 0.065 0.000 0.959 211 R CB 0.118 30.498 30.300 0.133 0.000 0.856 211 R HN 0.648 nan 8.270 nan 0.000 0.437 212 E N -0.475 119.764 120.200 0.066 0.000 2.482 212 E HA -0.123 4.236 4.350 0.015 0.000 0.196 212 E C 0.425 177.014 176.600 -0.017 0.000 1.047 212 E CA 0.699 57.118 56.400 0.032 0.000 0.869 212 E CB -0.082 29.650 29.700 0.054 0.000 0.836 212 E HN 0.310 nan 8.360 nan 0.000 0.520 213 N N 0.693 119.375 118.700 -0.031 0.000 2.353 213 N HA 0.152 4.901 4.740 0.015 0.000 0.185 213 N C 0.338 175.804 175.510 -0.074 0.000 1.098 213 N CA 0.029 53.041 53.050 -0.062 0.000 0.872 213 N CB 0.261 38.701 38.487 -0.077 0.000 0.970 213 N HN 0.191 nan 8.380 nan 0.000 0.467 214 L N 0.457 121.654 121.223 -0.044 0.000 2.490 214 L HA 0.187 4.536 4.340 0.015 0.000 0.274 214 L C 1.573 178.412 176.870 -0.052 0.000 1.201 214 L CA 0.416 55.234 54.840 -0.037 0.000 0.869 214 L CB -0.103 41.955 42.059 -0.003 0.000 1.123 214 L HN 0.295 nan 8.230 nan 0.000 0.484 215 G N 2.162 110.925 108.800 -0.062 0.000 2.545 215 G HA2 -0.315 3.654 3.960 0.015 0.000 0.240 215 G HA3 -0.315 3.654 3.960 0.015 0.000 0.240 215 G C 0.653 175.498 174.900 -0.093 0.000 1.172 215 G CA 0.361 45.425 45.100 -0.060 0.000 0.949 215 G HN 0.732 nan 8.290 nan 0.000 0.574 216 E N 1.520 121.676 120.200 -0.074 0.000 2.108 216 E HA -0.163 4.196 4.350 0.015 0.000 0.203 216 E C 0.158 176.695 176.600 -0.104 0.000 1.022 216 E CA 2.411 58.765 56.400 -0.077 0.000 0.823 216 E CB -0.583 29.082 29.700 -0.057 0.000 0.744 216 E HN 0.383 nan 8.360 nan 0.000 0.456 217 P HA -0.146 nan 4.420 nan 0.000 0.215 217 P C 1.428 178.606 177.300 -0.204 0.000 1.157 217 P CA 1.469 64.497 63.100 -0.120 0.000 0.863 217 P CB -0.111 31.531 31.700 -0.095 0.000 0.787 218 M N -1.380 118.044 119.600 -0.293 0.000 2.159 218 M HA -0.169 4.320 4.480 0.015 0.000 0.263 218 M C 2.248 178.073 176.300 -0.791 0.000 1.063 218 M CA 1.750 56.672 55.300 -0.629 0.000 1.110 218 M CB -0.363 31.842 32.600 -0.659 0.000 1.374 218 M HN -0.165 nan 8.290 nan 0.000 0.411 219 R N -0.067 120.189 120.500 -0.406 0.000 2.091 219 R HA -0.152 4.197 4.340 0.015 0.000 0.238 219 R C 1.796 178.018 176.300 -0.129 0.000 1.136 219 R CA 1.758 57.728 56.100 -0.216 0.000 0.959 219 R CB -0.663 29.579 30.300 -0.096 0.000 0.856 219 R HN 0.421 nan 8.270 nan 0.000 0.437 220 N N 0.533 119.160 118.700 -0.122 0.000 2.069 220 N HA -0.153 4.596 4.740 0.015 0.000 0.191 220 N C 1.808 177.303 175.510 -0.025 0.000 1.031 220 N CA 1.640 54.655 53.050 -0.058 0.000 0.852 220 N CB -0.134 38.322 38.487 -0.052 0.000 1.018 220 N HN 0.142 nan 8.380 nan 0.000 0.423 221 M N -0.601 118.951 119.600 -0.080 0.000 2.073 221 M HA -0.182 4.307 4.480 0.015 0.000 0.258 221 M C 1.295 177.716 176.300 0.202 0.000 1.070 221 M CA 1.429 56.738 55.300 0.016 0.000 1.103 221 M CB -0.363 32.195 32.600 -0.070 0.000 1.321 221 M HN 0.121 nan 8.290 nan 0.000 0.405 222 F N 0.248 120.192 119.950 -0.010 0.000 2.206 222 F HA -0.058 4.479 4.527 0.016 0.000 0.298 222 F C 2.486 178.262 175.800 -0.040 0.000 1.090 222 F CA 1.079 59.068 58.000 -0.018 0.000 1.323 222 F CB -1.196 37.808 39.000 0.008 0.000 1.028 222 F HN 0.106 nan 8.300 nan 0.000 0.492 223 R N 0.217 120.805 120.500 0.148 0.000 2.081 223 R HA -0.102 4.247 4.340 0.015 0.000 0.235 223 R C 2.392 178.722 176.300 0.049 0.000 1.131 223 R CA 1.252 57.380 56.100 0.047 0.000 0.960 223 R CB -0.775 29.535 30.300 0.016 0.000 0.856 223 R HN 0.231 nan 8.270 nan 0.000 0.436 224 A N 1.398 124.277 122.820 0.098 0.000 1.908 224 A HA -0.158 4.171 4.320 0.015 0.000 0.218 224 A C 2.006 179.717 177.584 0.211 0.000 1.181 224 A CA 1.262 53.406 52.037 0.178 0.000 0.627 224 A CB -0.305 18.811 19.000 0.192 0.000 0.818 224 A HN 0.078 nan 8.150 nan 0.000 0.445 225 I N 0.033 120.690 120.570 0.145 0.000 2.315 225 I HA -0.162 4.017 4.170 0.015 0.000 0.248 225 I C 2.204 178.363 176.117 0.070 0.000 1.117 225 I CA 1.263 62.628 61.300 0.108 0.000 1.404 225 I CB -1.236 36.803 38.000 0.064 0.000 1.071 225 I HN 0.330 nan 8.210 nan 0.000 0.419 226 K N 0.474 120.859 120.400 -0.025 0.000 2.063 226 K HA -0.160 4.169 4.320 0.015 0.000 0.208 226 K C 2.242 178.868 176.600 0.043 0.000 1.048 226 K CA 1.344 57.537 56.287 -0.156 0.000 0.928 226 K CB -0.161 32.079 32.500 -0.433 0.000 0.713 226 K HN 0.284 nan 8.250 nan 0.000 0.442 227 R N 0.677 121.230 120.500 0.088 0.000 2.096 227 R HA -0.068 4.281 4.340 0.015 0.000 0.235 227 R C 2.366 178.886 176.300 0.367 0.000 1.127 227 R CA 0.990 57.175 56.100 0.143 0.000 0.968 227 R CB -0.309 29.947 30.300 -0.073 0.000 0.861 227 R HN 0.140 nan 8.270 nan 0.000 0.440 228 L N -0.076 121.401 121.223 0.424 0.000 2.027 228 L HA -0.168 4.181 4.340 0.015 0.000 0.206 228 L C 2.333 179.393 176.870 0.316 0.000 1.074 228 L CA 1.002 56.077 54.840 0.393 0.000 0.745 228 L CB -0.408 41.790 42.059 0.231 0.000 0.898 228 L HN 0.021 nan 8.230 nan 0.000 0.433 229 V N -0.231 119.824 119.914 0.235 0.000 2.343 229 V HA -0.298 3.831 4.120 0.015 0.000 0.247 229 V C 2.105 178.323 176.094 0.206 0.000 1.051 229 V CA 1.868 64.296 62.300 0.213 0.000 1.036 229 V CB -0.541 31.416 31.823 0.224 0.000 0.654 229 V HN 0.435 nan 8.190 nan 0.000 0.451 230 D N -0.135 120.400 120.400 0.224 0.000 2.123 230 D HA -0.198 4.451 4.640 0.015 0.000 0.196 230 D C 2.174 178.527 176.300 0.089 0.000 0.992 230 D CA 1.620 55.717 54.000 0.162 0.000 0.833 230 D CB -0.155 40.740 40.800 0.158 0.000 0.954 230 D HN 0.449 nan 8.370 nan 0.000 0.455 231 K N -0.357 120.095 120.400 0.088 0.000 2.076 231 K HA -0.064 4.265 4.320 0.015 0.000 0.204 231 K C 0.287 176.739 176.600 -0.246 0.000 1.051 231 K CA 0.745 56.987 56.287 -0.075 0.000 0.949 231 K CB 0.240 32.700 32.500 -0.066 0.000 0.726 231 K HN 0.174 nan 8.250 nan 0.000 0.443 232 H N 1.653 120.767 119.070 0.073 0.000 2.724 232 H HA 0.064 4.629 4.556 0.015 0.000 0.278 232 H C 0.160 175.503 175.328 0.025 0.000 1.159 232 H CA -0.066 56.001 56.048 0.033 0.000 1.254 232 H CB 1.226 30.997 29.762 0.015 0.000 1.412 232 H HN 0.411 nan 8.280 nan 0.000 0.488 233 E N 1.308 121.551 120.200 0.072 0.000 2.274 233 E HA -0.136 4.223 4.350 0.015 0.000 0.194 233 E C 0.447 177.072 176.600 0.043 0.000 0.996 233 E CA 0.761 57.189 56.400 0.046 0.000 0.840 233 E CB 0.160 29.870 29.700 0.017 0.000 0.772 233 E HN 0.504 nan 8.360 nan 0.000 0.491 234 D N 1.312 121.738 120.400 0.044 0.000 2.358 234 D HA 0.041 4.690 4.640 0.015 0.000 0.224 234 D C 0.038 176.338 176.300 -0.001 0.000 1.123 234 D CA -0.243 53.764 54.000 0.011 0.000 0.833 234 D CB 0.240 41.030 40.800 -0.017 0.000 0.946 234 D HN -0.057 nan 8.370 nan 0.000 0.505 235 V N 0.513 120.447 119.914 0.035 0.000 2.547 235 V HA 0.340 4.469 4.120 0.015 0.000 0.299 235 V C -0.122 176.008 176.094 0.060 0.000 1.040 235 V CA -0.710 61.609 62.300 0.031 0.000 0.913 235 V CB 1.921 33.777 31.823 0.055 0.000 0.992 235 V HN 0.063 nan 8.190 nan 0.000 0.449 236 Q N 2.333 122.179 119.800 0.076 0.000 2.375 236 Q HA 0.668 5.017 4.340 0.015 0.000 0.271 236 Q C -1.510 174.562 176.000 0.120 0.000 1.074 236 Q CA -0.734 55.137 55.803 0.113 0.000 0.808 236 Q CB 2.959 31.828 28.738 0.218 0.000 1.327 236 Q HN 0.543 nan 8.270 nan 0.000 0.441 237 V N 2.349 122.319 119.914 0.094 0.000 2.435 237 V HA 0.437 4.566 4.120 0.015 0.000 0.290 237 V C -0.398 175.806 176.094 0.182 0.000 1.030 237 V CA -0.658 61.705 62.300 0.105 0.000 0.881 237 V CB 1.732 33.589 31.823 0.056 0.000 0.983 237 V HN 0.503 nan 8.190 nan 0.000 0.445 238 V N 5.085 125.119 119.914 0.200 0.000 2.448 238 V HA 0.427 4.556 4.120 0.015 0.000 0.295 238 V C -1.145 175.106 176.094 0.261 0.000 1.025 238 V CA -0.691 61.759 62.300 0.249 0.000 0.859 238 V CB 1.800 33.740 31.823 0.194 0.000 0.988 238 V HN 0.752 nan 8.190 nan 0.000 0.431 239 Y N 7.765 128.129 120.300 0.107 0.000 2.526 239 Y HA 0.555 5.114 4.550 0.014 0.000 0.328 239 Y C -2.844 173.117 175.900 0.102 0.000 0.995 239 Y CA -3.664 54.487 58.100 0.085 0.000 1.304 239 Y CB 2.193 40.650 38.460 -0.006 0.000 1.096 239 Y HN 0.479 nan 8.280 nan 0.000 0.499 240 P HA 0.127 nan 4.420 nan 0.000 0.273 240 P C -0.595 176.749 177.300 0.073 0.000 1.319 240 P CA 0.194 63.398 63.100 0.174 0.000 0.885 240 P CB 0.603 32.447 31.700 0.241 0.000 1.015 241 V N 4.790 124.582 119.914 -0.203 0.000 2.488 241 V HA 0.041 4.170 4.120 0.015 0.000 0.277 241 V C 1.123 177.175 176.094 -0.069 0.000 1.046 241 V CA -0.471 61.602 62.300 -0.377 0.000 0.986 241 V CB -0.232 31.244 31.823 -0.579 0.000 0.989 241 V HN 0.620 nan 8.190 nan 0.000 0.475 242 H N 5.030 124.079 119.070 -0.035 0.000 2.998 242 H HA 0.044 4.609 4.556 0.015 0.000 0.353 242 H C 0.961 176.247 175.328 -0.069 0.000 1.099 242 H CA 0.623 56.641 56.048 -0.050 0.000 1.393 242 H CB 0.814 30.584 29.762 0.013 0.000 1.343 242 H HN 0.642 nan 8.280 nan 0.000 0.609 243 M N 2.235 121.724 119.600 -0.184 0.000 2.630 243 M HA -0.113 4.376 4.480 0.015 0.000 0.254 243 M C 0.758 177.116 176.300 0.097 0.000 1.092 243 M CA 0.177 55.433 55.300 -0.075 0.000 1.087 243 M CB -0.313 32.158 32.600 -0.215 0.000 1.453 243 M HN 0.406 nan 8.290 nan 0.000 0.509 244 N N 2.349 121.265 118.700 0.360 0.000 2.414 244 N HA -0.018 4.731 4.740 0.015 0.000 0.268 244 N C -1.944 173.638 175.510 0.120 0.000 1.286 244 N CA -1.094 52.082 53.050 0.210 0.000 0.896 244 N CB 0.888 39.457 38.487 0.136 0.000 1.093 244 N HN -0.080 nan 8.380 nan 0.000 0.480 245 P HA -0.163 nan 4.420 nan 0.000 0.217 245 P C 1.347 178.686 177.300 0.065 0.000 1.148 245 P CA 0.748 63.883 63.100 0.058 0.000 0.828 245 P CB 0.319 32.047 31.700 0.046 0.000 0.783 246 V N -0.601 119.353 119.914 0.068 0.000 2.343 246 V HA -0.199 3.930 4.120 0.015 0.000 0.247 246 V C 2.483 178.631 176.094 0.089 0.000 1.051 246 V CA 1.718 64.057 62.300 0.066 0.000 1.036 246 V CB -1.180 30.675 31.823 0.054 0.000 0.654 246 V HN -0.018 nan 8.190 nan 0.000 0.451 247 V N -0.056 119.924 119.914 0.109 0.000 2.343 247 V HA -0.243 3.886 4.120 0.015 0.000 0.247 247 V C 2.612 178.814 176.094 0.180 0.000 1.051 247 V CA 2.006 64.410 62.300 0.173 0.000 1.036 247 V CB -0.790 31.146 31.823 0.188 0.000 0.654 247 V HN 0.475 nan 8.190 nan 0.000 0.451 248 R N -0.162 120.403 120.500 0.108 0.000 2.096 248 R HA -0.182 4.167 4.340 0.015 0.000 0.235 248 R C 2.289 178.632 176.300 0.073 0.000 1.127 248 R CA 1.654 57.789 56.100 0.057 0.000 0.968 248 R CB -0.345 29.972 30.300 0.028 0.000 0.861 248 R HN 0.630 nan 8.270 nan 0.000 0.440 249 E N -0.165 120.084 120.200 0.082 0.000 2.038 249 E HA -0.162 4.197 4.350 0.015 0.000 0.195 249 E C 1.976 178.645 176.600 0.116 0.000 1.000 249 E CA 1.944 58.392 56.400 0.080 0.000 0.803 249 E CB -0.086 29.653 29.700 0.065 0.000 0.750 249 E HN 0.293 nan 8.360 nan 0.000 0.448 250 T N 0.869 115.521 114.554 0.163 0.000 2.746 250 T HA -0.152 4.207 4.350 0.015 0.000 0.267 250 T C 1.996 176.928 174.700 0.386 0.000 1.039 250 T CA 1.188 63.431 62.100 0.239 0.000 1.142 250 T CB -0.289 68.701 68.868 0.204 0.000 0.866 250 T HN 0.258 nan 8.240 nan 0.000 0.444 251 A N 2.252 125.300 122.820 0.381 0.000 1.865 251 A HA -0.186 4.143 4.320 0.015 0.000 0.217 251 A C 2.160 179.782 177.584 0.063 0.000 1.191 251 A CA 2.025 54.163 52.037 0.168 0.000 0.623 251 A CB -0.987 18.005 19.000 -0.014 0.000 0.826 251 A HN 0.624 nan 8.150 nan 0.000 0.444 252 N N -0.209 118.526 118.700 0.060 0.000 2.120 252 N HA -0.142 4.607 4.740 0.015 0.000 0.188 252 N C 1.184 176.732 175.510 0.063 0.000 1.024 252 N CA 1.201 54.276 53.050 0.042 0.000 0.852 252 N CB -0.209 38.299 38.487 0.035 0.000 1.003 252 N HN 0.417 nan 8.380 nan 0.000 0.424 253 D N 0.861 121.313 120.400 0.087 0.000 2.092 253 D HA -0.105 4.544 4.640 0.015 0.000 0.193 253 D C 1.921 178.273 176.300 0.086 0.000 0.994 253 D CA 1.044 55.095 54.000 0.084 0.000 0.828 253 D CB -0.136 40.718 40.800 0.091 0.000 0.963 253 D HN 0.315 nan 8.370 nan 0.000 0.450 254 I N -0.419 120.224 120.570 0.123 0.000 2.494 254 I HA -0.058 4.121 4.170 0.015 0.000 0.250 254 I C 1.803 177.928 176.117 0.012 0.000 1.112 254 I CA 0.568 61.928 61.300 0.101 0.000 1.438 254 I CB 0.169 38.302 38.000 0.221 0.000 1.111 254 I HN -0.093 nan 8.210 nan 0.000 0.431 255 L N 0.304 121.526 121.223 -0.002 0.000 2.693 255 L HA 0.317 4.666 4.340 0.015 0.000 0.235 255 L C 1.182 178.068 176.870 0.027 0.000 1.127 255 L CA -0.381 54.426 54.840 -0.054 0.000 0.914 255 L CB -0.045 41.933 42.059 -0.135 0.000 1.193 255 L HN 0.094 nan 8.230 nan 0.000 0.502 256 G N -0.516 108.311 108.800 0.045 0.000 2.398 256 G HA2 0.120 4.089 3.960 0.015 0.000 0.246 256 G HA3 0.120 4.089 3.960 0.015 0.000 0.246 256 G C 0.157 175.113 174.900 0.094 0.000 1.289 256 G CA -0.126 45.007 45.100 0.056 0.000 0.869 256 G HN 0.370 nan 8.290 nan 0.000 0.543 257 D N -0.963 119.486 120.400 0.081 0.000 2.911 257 D HA -0.196 4.453 4.640 0.015 0.000 0.227 257 D C -0.339 176.026 176.300 0.108 0.000 1.164 257 D CA 1.244 55.291 54.000 0.078 0.000 0.782 257 D CB -1.008 39.828 40.800 0.061 0.000 1.094 257 D HN 0.472 nan 8.370 nan 0.000 0.425 258 Y N 0.863 121.153 120.300 -0.015 0.000 2.320 258 Y HA 0.465 5.023 4.550 0.014 0.000 0.334 258 Y C 1.221 177.091 175.900 -0.049 0.000 1.055 258 Y CA -0.070 58.017 58.100 -0.022 0.000 1.143 258 Y CB 1.296 39.746 38.460 -0.017 0.000 1.193 258 Y HN -0.026 nan 8.280 nan 0.000 0.477 259 G N 4.371 113.007 108.800 -0.274 0.000 2.380 259 G HA2 0.216 4.185 3.960 0.015 0.000 0.242 259 G HA3 0.216 4.185 3.960 0.015 0.000 0.242 259 G C 0.086 174.920 174.900 -0.110 0.000 1.298 259 G CA -0.274 44.719 45.100 -0.178 0.000 0.878 259 G HN 0.993 nan 8.290 nan 0.000 0.542 260 R N -0.613 119.803 120.500 -0.139 0.000 3.989 260 R HA -0.181 4.168 4.340 0.015 0.000 0.377 260 R C -0.027 176.081 176.300 -0.321 0.000 1.158 260 R CA 0.997 56.985 56.100 -0.187 0.000 1.035 260 R CB -1.856 28.428 30.300 -0.027 0.000 1.557 260 R HN 0.560 nan 8.270 nan 0.000 0.551 261 I N 0.473 120.844 120.570 -0.331 0.000 2.406 261 I HA 0.252 4.431 4.170 0.015 0.000 0.290 261 I C -0.173 175.747 176.117 -0.327 0.000 0.999 261 I CA -0.721 60.439 61.300 -0.234 0.000 1.124 261 I CB 1.648 39.657 38.000 0.015 0.000 1.289 261 I HN 0.048 nan 8.210 nan 0.000 0.441 262 H N 6.256 125.388 119.070 0.102 0.000 2.792 262 H HA 0.438 5.003 4.556 0.016 0.000 0.298 262 H C -0.814 174.563 175.328 0.082 0.000 1.042 262 H CA -0.579 55.519 56.048 0.084 0.000 1.300 262 H CB 1.014 30.827 29.762 0.084 0.000 1.431 262 H HN 0.356 nan 8.280 nan 0.000 0.496 263 L N 5.693 126.992 121.223 0.127 0.000 2.313 263 L HA 0.386 4.735 4.340 0.015 0.000 0.282 263 L C 0.212 177.099 176.870 0.027 0.000 1.092 263 L CA -0.318 54.533 54.840 0.018 0.000 0.831 263 L CB 0.087 42.104 42.059 -0.071 0.000 1.159 263 L HN 0.585 nan 8.230 nan 0.000 0.442 264 I N -1.433 119.145 120.570 0.014 0.000 3.145 264 I HA 0.567 4.746 4.170 0.015 0.000 0.313 264 I C -0.283 175.831 176.117 -0.005 0.000 1.122 264 I CA -1.108 60.213 61.300 0.035 0.000 0.987 264 I CB 1.950 40.006 38.000 0.092 0.000 1.236 264 I HN 0.310 nan 8.210 nan 0.000 0.453 265 E N 1.974 122.179 120.200 0.008 0.000 2.408 265 E HA 0.282 4.641 4.350 0.015 0.000 0.259 265 E C -2.340 174.264 176.600 0.006 0.000 1.110 265 E CA -1.436 54.957 56.400 -0.010 0.000 0.929 265 E CB -0.056 29.642 29.700 -0.005 0.000 0.971 265 E HN 0.413 nan 8.360 nan 0.000 0.438 266 P HA -0.065 nan 4.420 nan 0.000 0.261 266 P C -0.355 176.954 177.300 0.014 0.000 1.173 266 P CA 0.642 63.725 63.100 -0.027 0.000 0.760 266 P CB 0.304 31.943 31.700 -0.103 0.000 0.783 267 L N 3.155 124.414 121.223 0.060 0.000 2.375 267 L HA 0.252 4.601 4.340 0.015 0.000 0.271 267 L C 1.081 177.978 176.870 0.046 0.000 1.107 267 L CA -0.766 54.127 54.840 0.089 0.000 0.806 267 L CB 0.520 42.676 42.059 0.162 0.000 1.146 267 L HN 0.425 nan 8.230 nan 0.000 0.447 268 D N 1.011 121.435 120.400 0.039 0.000 2.361 268 D HA -0.037 4.612 4.640 0.015 0.000 0.239 268 D C 0.790 177.080 176.300 -0.017 0.000 1.200 268 D CA -0.394 53.605 54.000 -0.001 0.000 0.915 268 D CB 1.040 41.838 40.800 -0.003 0.000 1.170 268 D HN 0.182 nan 8.370 nan 0.000 0.444 269 V N 1.125 120.986 119.914 -0.087 0.000 2.626 269 V HA -0.166 3.963 4.120 0.015 0.000 0.252 269 V C 1.957 177.906 176.094 -0.243 0.000 1.067 269 V CA 1.344 63.516 62.300 -0.213 0.000 1.081 269 V CB -0.671 31.023 31.823 -0.215 0.000 0.686 269 V HN 0.606 nan 8.190 nan 0.000 0.468 270 I N -0.169 120.323 120.570 -0.129 0.000 2.202 270 I HA -0.179 4.000 4.170 0.015 0.000 0.242 270 I C 2.309 178.386 176.117 -0.068 0.000 1.091 270 I CA 1.845 63.100 61.300 -0.075 0.000 1.368 270 I CB -0.583 37.395 38.000 -0.037 0.000 1.058 270 I HN 0.293 nan 8.210 nan 0.000 0.410 271 D N 0.666 121.074 120.400 0.014 0.000 2.097 271 D HA -0.213 4.436 4.640 0.015 0.000 0.195 271 D C 1.966 178.222 176.300 -0.074 0.000 0.989 271 D CA 1.411 55.429 54.000 0.031 0.000 0.827 271 D CB -0.367 40.482 40.800 0.082 0.000 0.966 271 D HN 0.230 nan 8.370 nan 0.000 0.456 272 F N 1.222 121.094 119.950 -0.129 0.000 2.075 272 F HA -0.180 4.359 4.527 0.019 0.000 0.297 272 F C 2.464 178.257 175.800 -0.013 0.000 1.113 272 F CA 1.775 59.723 58.000 -0.087 0.000 1.218 272 F CB -0.396 38.555 39.000 -0.083 0.000 0.984 272 F HN 0.093 nan 8.300 nan 0.000 0.472 273 H N -0.670 118.418 119.070 0.030 0.000 2.319 273 H HA -0.194 4.370 4.556 0.014 0.000 0.299 273 H C 1.889 177.072 175.328 -0.242 0.000 1.092 273 H CA 1.563 57.570 56.048 -0.070 0.000 1.302 273 H CB -0.384 29.375 29.762 -0.005 0.000 1.373 273 H HN 0.336 nan 8.280 nan 0.000 0.497 274 N N -0.131 118.427 118.700 -0.236 0.000 2.166 274 N HA -0.127 4.622 4.740 0.015 0.000 0.186 274 N C 1.834 177.104 175.510 -0.400 0.000 1.019 274 N CA 0.996 53.736 53.050 -0.517 0.000 0.856 274 N CB 0.087 37.815 38.487 -1.266 0.000 0.993 274 N HN 0.040 nan 8.380 nan 0.000 0.426 275 V N 0.768 120.477 119.914 -0.341 0.000 2.323 275 V HA -0.125 4.004 4.120 0.015 0.000 0.244 275 V C 2.292 178.237 176.094 -0.249 0.000 1.041 275 V CA 1.696 63.864 62.300 -0.219 0.000 1.025 275 V CB -0.945 30.739 31.823 -0.233 0.000 0.656 275 V HN 0.332 nan 8.190 nan 0.000 0.451 276 A N 0.396 122.977 122.820 -0.399 0.000 1.917 276 A HA -0.219 4.110 4.320 0.015 0.000 0.219 276 A C 2.397 179.893 177.584 -0.147 0.000 1.182 276 A CA 2.356 54.210 52.037 -0.305 0.000 0.633 276 A CB -0.869 17.928 19.000 -0.339 0.000 0.819 276 A HN 0.603 nan 8.150 nan 0.000 0.448 277 A N -0.864 121.876 122.820 -0.134 0.000 2.019 277 A HA -0.096 4.233 4.320 0.015 0.000 0.219 277 A C 2.093 179.650 177.584 -0.045 0.000 1.164 277 A CA 1.454 53.441 52.037 -0.084 0.000 0.644 277 A CB -0.290 18.654 19.000 -0.093 0.000 0.805 277 A HN 0.546 nan 8.150 nan 0.000 0.449 278 R N -0.330 120.144 120.500 -0.042 0.000 2.432 278 R HA 0.230 4.579 4.340 0.015 0.000 0.260 278 R C -0.246 176.074 176.300 0.033 0.000 0.935 278 R CA -0.060 56.046 56.100 0.010 0.000 1.080 278 R CB 0.470 30.789 30.300 0.032 0.000 1.155 278 R HN 0.299 nan 8.270 nan 0.000 0.531 279 S N 0.006 115.714 115.700 0.014 0.000 2.584 279 S HA 0.052 4.531 4.470 0.015 0.000 0.273 279 S C 0.107 174.782 174.600 0.125 0.000 1.311 279 S CA -0.570 57.664 58.200 0.057 0.000 1.034 279 S CB 0.898 64.102 63.200 0.007 0.000 0.939 279 S HN 0.223 nan 8.310 nan 0.000 0.513 280 Y N 1.756 122.078 120.300 0.037 0.000 2.286 280 Y HA 0.333 4.890 4.550 0.011 0.000 0.293 280 Y C 0.195 176.199 175.900 0.174 0.000 1.124 280 Y CA 0.869 59.020 58.100 0.085 0.000 1.178 280 Y CB 0.255 38.724 38.460 0.015 0.000 1.010 280 Y HN 0.497 nan 8.280 nan 0.000 0.536 281 L N 0.319 121.638 121.223 0.161 0.000 2.549 281 L HA 0.429 4.778 4.340 0.015 0.000 0.259 281 L C -1.749 175.154 176.870 0.055 0.000 0.934 281 L CA -0.933 53.953 54.840 0.075 0.000 0.865 281 L CB 1.673 43.819 42.059 0.144 0.000 1.352 281 L HN -0.083 nan 8.230 nan 0.000 0.410 282 M N 5.426 125.039 119.600 0.021 0.000 2.436 282 M HA 0.567 5.056 4.480 0.015 0.000 0.331 282 M C -1.247 175.073 176.300 0.034 0.000 1.135 282 M CA -0.561 54.761 55.300 0.038 0.000 0.987 282 M CB 1.887 34.515 32.600 0.047 0.000 1.687 282 M HN 0.444 nan 8.290 nan 0.000 0.445 283 L N 1.901 123.148 121.223 0.040 0.000 2.316 283 L HA 0.659 5.008 4.340 0.015 0.000 0.280 283 L C -0.214 176.678 176.870 0.038 0.000 1.006 283 L CA -0.338 54.520 54.840 0.030 0.000 0.836 283 L CB 1.660 43.731 42.059 0.020 0.000 1.221 283 L HN 0.683 nan 8.230 nan 0.000 0.418 284 T N -0.272 114.308 114.554 0.044 0.000 2.868 284 T HA 0.339 4.698 4.350 0.015 0.000 0.306 284 T C -0.963 173.757 174.700 0.033 0.000 1.224 284 T CA -0.464 61.672 62.100 0.061 0.000 1.012 284 T CB 1.725 70.655 68.868 0.104 0.000 1.221 284 T HN 0.736 nan 8.240 nan 0.000 0.499 285 D N 0.696 121.108 120.400 0.020 0.000 2.535 285 D HA 0.225 4.874 4.640 0.015 0.000 0.229 285 D C 0.443 176.701 176.300 -0.070 0.000 1.238 285 D CA -0.261 53.716 54.000 -0.038 0.000 0.824 285 D CB 0.150 40.903 40.800 -0.078 0.000 1.045 285 D HN 0.311 nan 8.370 nan 0.000 0.500 286 S N -0.702 115.014 115.700 0.027 0.000 2.564 286 S HA 0.465 4.944 4.470 0.015 0.000 0.278 286 S C 1.497 176.128 174.600 0.051 0.000 1.333 286 S CA 0.078 58.336 58.200 0.097 0.000 1.048 286 S CB 1.208 64.511 63.200 0.172 0.000 0.900 286 S HN 0.266 nan 8.310 nan 0.000 0.505 287 G N 3.566 112.398 108.800 0.053 0.000 2.404 287 G HA2 0.044 4.013 3.960 0.015 0.000 0.213 287 G HA3 0.044 4.013 3.960 0.015 0.000 0.213 287 G C 1.394 176.290 174.900 -0.007 0.000 1.189 287 G CA 0.544 45.650 45.100 0.010 0.000 0.796 287 G HN 0.914 nan 8.290 nan 0.000 0.532 288 G N 0.558 109.373 108.800 0.025 0.000 2.440 288 G HA2 -0.157 3.812 3.960 0.015 0.000 0.218 288 G HA3 -0.157 3.812 3.960 0.015 0.000 0.218 288 G C 1.774 176.693 174.900 0.031 0.000 1.154 288 G CA 1.267 46.373 45.100 0.011 0.000 0.767 288 G HN 0.311 nan 8.290 nan 0.000 0.552 289 V N 0.614 120.576 119.914 0.080 0.000 2.407 289 V HA -0.267 3.862 4.120 0.015 0.000 0.248 289 V C 2.871 179.002 176.094 0.062 0.000 1.055 289 V CA 2.176 64.555 62.300 0.131 0.000 1.049 289 V CB -0.633 31.305 31.823 0.192 0.000 0.662 289 V HN 0.456 nan 8.190 nan 0.000 0.455 290 Q N -0.251 119.561 119.800 0.020 0.000 2.181 290 Q HA -0.269 4.080 4.340 0.015 0.000 0.205 290 Q C 2.206 178.178 176.000 -0.048 0.000 0.980 290 Q CA 1.889 57.690 55.803 -0.003 0.000 0.862 290 Q CB -0.173 28.555 28.738 -0.017 0.000 0.905 290 Q HN 0.717 nan 8.270 nan 0.000 0.429 291 E N 0.399 120.492 120.200 -0.178 0.000 2.216 291 E HA -0.124 4.235 4.350 0.015 0.000 0.192 291 E C 1.602 178.185 176.600 -0.028 0.000 0.988 291 E CA 0.694 56.906 56.400 -0.313 0.000 0.834 291 E CB 0.210 29.610 29.700 -0.499 0.000 0.772 291 E HN 0.359 nan 8.360 nan 0.000 0.479 292 E N 0.545 120.736 120.200 -0.015 0.000 2.122 292 E HA -0.025 4.334 4.350 0.015 0.000 0.190 292 E C 2.074 178.675 176.600 0.001 0.000 0.977 292 E CA 0.627 57.016 56.400 -0.017 0.000 0.820 292 E CB -0.006 29.678 29.700 -0.026 0.000 0.770 292 E HN 0.196 nan 8.360 nan 0.000 0.462 293 A N 2.022 124.858 122.820 0.026 0.000 1.908 293 A HA -0.130 4.199 4.320 0.015 0.000 0.218 293 A C -0.340 177.250 177.584 0.010 0.000 1.181 293 A CA 1.366 53.411 52.037 0.014 0.000 0.627 293 A CB -1.440 17.572 19.000 0.020 0.000 0.818 293 A HN 0.129 nan 8.150 nan 0.000 0.445 294 P HA -0.096 nan 4.420 nan 0.000 0.215 294 P C 1.667 178.973 177.300 0.010 0.000 1.153 294 P CA 1.748 64.867 63.100 0.031 0.000 0.853 294 P CB -0.118 31.627 31.700 0.076 0.000 0.788 295 S N -0.921 114.791 115.700 0.020 0.000 2.442 295 S HA -0.063 4.416 4.470 0.015 0.000 0.236 295 S C 1.587 176.174 174.600 -0.022 0.000 1.007 295 S CA 0.961 59.160 58.200 -0.001 0.000 0.965 295 S CB -0.888 62.312 63.200 -0.000 0.000 0.773 295 S HN 0.145 nan 8.310 nan 0.000 0.504 296 L N 0.230 121.435 121.223 -0.030 0.000 2.529 296 L HA 0.224 4.573 4.340 0.015 0.000 0.223 296 L C 1.605 178.454 176.870 -0.035 0.000 1.113 296 L CA 0.298 55.114 54.840 -0.039 0.000 0.861 296 L CB -0.644 41.385 42.059 -0.051 0.000 1.012 296 L HN 0.426 nan 8.230 nan 0.000 0.461 297 G N 1.279 110.057 108.800 -0.036 0.000 2.249 297 G HA2 -0.247 3.722 3.960 0.015 0.000 0.273 297 G HA3 -0.247 3.722 3.960 0.015 0.000 0.273 297 G C 0.005 174.860 174.900 -0.076 0.000 1.036 297 G CA 0.218 45.288 45.100 -0.049 0.000 0.824 297 G HN 0.160 nan 8.290 nan 0.000 0.504 298 V N 0.981 120.850 119.914 -0.076 0.000 2.347 298 V HA 0.399 4.528 4.120 0.015 0.000 0.280 298 V C -1.616 174.399 176.094 -0.130 0.000 1.021 298 V CA -1.878 60.363 62.300 -0.098 0.000 0.847 298 V CB 1.825 33.613 31.823 -0.058 0.000 0.990 298 V HN 0.106 nan 8.190 nan 0.000 0.444 299 P HA 0.119 nan 4.420 nan 0.000 0.266 299 P C -0.791 176.438 177.300 -0.119 0.000 1.195 299 P CA 0.241 63.202 63.100 -0.232 0.000 0.768 299 P CB 0.559 31.991 31.700 -0.446 0.000 0.838 300 V N 4.648 124.517 119.914 -0.075 0.000 2.577 300 V HA 0.312 4.441 4.120 0.015 0.000 0.303 300 V C -0.008 176.072 176.094 -0.023 0.000 1.042 300 V CA -0.605 61.678 62.300 -0.028 0.000 0.872 300 V CB 1.816 33.639 31.823 0.001 0.000 0.998 300 V HN 0.350 nan 8.190 nan 0.000 0.423 301 L N 4.820 126.037 121.223 -0.010 0.000 2.257 301 L HA 0.490 4.839 4.340 0.015 0.000 0.290 301 L C -0.380 176.495 176.870 0.008 0.000 1.044 301 L CA -0.632 54.206 54.840 -0.004 0.000 0.810 301 L CB 1.668 43.726 42.059 -0.002 0.000 1.193 301 L HN 0.410 nan 8.230 nan 0.000 0.425 302 V N 5.815 125.734 119.914 0.008 0.000 2.408 302 V HA 0.131 4.260 4.120 0.015 0.000 0.267 302 V C 0.658 176.755 176.094 0.006 0.000 1.047 302 V CA -0.278 62.028 62.300 0.010 0.000 0.937 302 V CB 1.174 33.004 31.823 0.011 0.000 0.999 302 V HN 0.563 nan 8.190 nan 0.000 0.472 303 L N 6.882 128.107 121.223 0.003 0.000 2.796 303 L HA 0.438 4.788 4.340 0.015 0.000 0.235 303 L C 0.586 177.447 176.870 -0.015 0.000 1.344 303 L CA 0.205 55.043 54.840 -0.003 0.000 1.245 303 L CB -0.670 41.389 42.059 -0.000 0.000 1.556 303 L HN 0.622 nan 8.230 nan 0.000 0.423 304 R N -0.437 120.057 120.500 -0.009 0.000 2.817 304 R HA 0.216 4.565 4.340 0.015 0.000 0.268 304 R C 0.027 176.327 176.300 0.000 0.000 1.027 304 R CA -0.784 55.309 56.100 -0.010 0.000 0.928 304 R CB 1.436 31.729 30.300 -0.012 0.000 1.228 304 R HN 0.138 nan 8.270 nan 0.000 0.469 305 D N -0.671 119.731 120.400 0.004 0.000 2.349 305 D HA -0.043 4.606 4.640 0.015 0.000 0.215 305 D C 0.109 176.423 176.300 0.022 0.000 1.016 305 D CA 0.426 54.434 54.000 0.013 0.000 0.870 305 D CB 0.298 41.106 40.800 0.014 0.000 0.917 305 D HN 0.526 nan 8.370 nan 0.000 0.524 306 T N -4.249 110.317 114.554 0.020 0.000 2.864 306 T HA 0.586 4.945 4.350 0.015 0.000 0.299 306 T C -0.751 173.959 174.700 0.015 0.000 1.166 306 T CA -0.769 61.347 62.100 0.026 0.000 1.007 306 T CB 2.390 71.275 68.868 0.028 0.000 1.219 306 T HN -0.048 nan 8.240 nan 0.000 0.506 307 T N 0.227 114.793 114.554 0.020 0.000 2.900 307 T HA 0.483 4.842 4.350 0.015 0.000 0.303 307 T C -0.685 174.015 174.700 0.000 0.000 1.142 307 T CA -0.612 61.493 62.100 0.008 0.000 1.007 307 T CB 1.760 70.638 68.868 0.018 0.000 1.156 307 T HN 0.839 nan 8.240 nan 0.000 0.490 308 E N 2.364 122.548 120.200 -0.027 0.000 2.569 308 E HA 0.209 4.568 4.350 0.015 0.000 0.205 308 E C 0.073 176.672 176.600 -0.002 0.000 1.006 308 E CA -0.390 55.978 56.400 -0.052 0.000 0.985 308 E CB 0.170 29.796 29.700 -0.124 0.000 1.060 308 E HN 0.291 nan 8.360 nan 0.000 0.460 309 R N 1.954 122.478 120.500 0.041 0.000 3.463 309 R HA 0.257 4.606 4.340 0.015 0.000 0.303 309 R C -1.770 174.628 176.300 0.164 0.000 1.370 309 R CA -1.795 54.385 56.100 0.133 0.000 1.524 309 R CB 0.578 30.923 30.300 0.075 0.000 1.389 309 R HN 0.063 nan 8.270 nan 0.000 0.640 310 P HA -0.113 nan 4.420 nan 0.000 0.223 310 P C 0.080 177.417 177.300 0.062 0.000 1.151 310 P CA 0.988 64.140 63.100 0.086 0.000 0.787 310 P CB 0.602 32.350 31.700 0.080 0.000 0.788 311 E N 0.205 120.441 120.200 0.061 0.000 2.152 311 E HA -0.041 4.318 4.350 0.015 0.000 0.192 311 E C 2.365 178.920 176.600 -0.075 0.000 0.983 311 E CA 1.395 57.739 56.400 -0.094 0.000 0.818 311 E CB -1.240 28.244 29.700 -0.360 0.000 0.758 311 E HN 0.280 nan 8.360 nan 0.000 0.467 312 G N 0.323 109.177 108.800 0.091 0.000 2.448 312 G HA2 -0.166 3.803 3.960 0.015 0.000 0.218 312 G HA3 -0.166 3.803 3.960 0.015 0.000 0.218 312 G C 1.456 176.387 174.900 0.051 0.000 1.135 312 G CA 0.405 45.574 45.100 0.116 0.000 0.784 312 G HN 0.107 nan 8.290 nan 0.000 0.543 313 I N 0.967 121.565 120.570 0.048 0.000 2.202 313 I HA -0.080 4.099 4.170 0.015 0.000 0.242 313 I C 2.579 178.697 176.117 0.002 0.000 1.091 313 I CA 1.234 62.547 61.300 0.022 0.000 1.368 313 I CB -0.354 37.663 38.000 0.028 0.000 1.058 313 I HN 0.173 nan 8.210 nan 0.000 0.410 314 E N 0.508 120.705 120.200 -0.005 0.000 2.153 314 E HA -0.180 4.179 4.350 0.015 0.000 0.194 314 E C 2.203 178.784 176.600 -0.032 0.000 0.988 314 E CA 1.130 57.517 56.400 -0.021 0.000 0.811 314 E CB -0.273 29.409 29.700 -0.031 0.000 0.746 314 E HN 0.532 nan 8.360 nan 0.000 0.466 315 A N 0.011 122.808 122.820 -0.038 0.000 2.168 315 A HA 0.124 4.453 4.320 0.015 0.000 0.215 315 A C 1.954 179.517 177.584 -0.035 0.000 1.152 315 A CA 1.146 53.158 52.037 -0.042 0.000 0.716 315 A CB -0.453 18.519 19.000 -0.047 0.000 0.794 315 A HN 0.383 nan 8.150 nan 0.000 0.465 316 G N -2.167 106.615 108.800 -0.030 0.000 2.268 316 G HA2 -0.354 3.615 3.960 0.015 0.000 0.240 316 G HA3 -0.354 3.615 3.960 0.015 0.000 0.240 316 G C 1.191 176.061 174.900 -0.049 0.000 1.010 316 G CA 1.139 46.216 45.100 -0.038 0.000 0.618 316 G HN 0.553 nan 8.290 nan 0.000 0.516 317 T N 1.028 115.557 114.554 -0.041 0.000 2.746 317 T HA 0.194 4.553 4.350 0.015 0.000 0.267 317 T C 1.247 175.923 174.700 -0.041 0.000 1.039 317 T CA 1.235 63.304 62.100 -0.051 0.000 1.142 317 T CB -0.003 68.853 68.868 -0.021 0.000 0.866 317 T HN 0.427 nan 8.240 nan 0.000 0.444 318 L N 1.213 122.430 121.223 -0.010 0.000 2.309 318 L HA 0.545 4.894 4.340 0.015 0.000 0.282 318 L C -0.111 176.755 176.870 -0.007 0.000 1.036 318 L CA -0.764 54.076 54.840 -0.000 0.000 0.806 318 L CB 1.358 43.435 42.059 0.030 0.000 1.220 318 L HN -0.035 nan 8.230 nan 0.000 0.429 319 K N 2.839 123.233 120.400 -0.010 0.000 2.471 319 K HA 0.414 4.743 4.320 0.015 0.000 0.252 319 K C -1.392 175.209 176.600 0.001 0.000 0.938 319 K CA -0.876 55.406 56.287 -0.008 0.000 0.796 319 K CB 1.915 34.404 32.500 -0.019 0.000 1.161 319 K HN 0.321 nan 8.250 nan 0.000 0.425 320 L N 3.923 125.150 121.223 0.007 0.000 2.360 320 L HA 0.258 4.607 4.340 0.015 0.000 0.276 320 L C 0.551 177.427 176.870 0.009 0.000 1.121 320 L CA 0.794 55.640 54.840 0.010 0.000 0.845 320 L CB 1.140 43.208 42.059 0.015 0.000 1.143 320 L HN 0.897 nan 8.230 nan 0.000 0.452 321 A N 3.383 126.208 122.820 0.009 0.000 2.288 321 A HA 0.598 4.927 4.320 0.015 0.000 0.216 321 A C 1.079 178.671 177.584 0.013 0.000 1.199 321 A CA 0.471 52.515 52.037 0.011 0.000 0.891 321 A CB -0.635 18.372 19.000 0.012 0.000 0.923 321 A HN 1.163 nan 8.150 nan 0.000 0.500 322 G N -0.482 108.323 108.800 0.009 0.000 2.645 322 G HA2 -0.133 3.836 3.960 0.015 0.000 0.239 322 G HA3 -0.133 3.836 3.960 0.015 0.000 0.239 322 G C 0.484 175.383 174.900 -0.000 0.000 1.331 322 G CA 0.736 45.839 45.100 0.006 0.000 0.890 322 G HN 1.407 nan 8.290 nan 0.000 0.572 323 T N -2.712 111.838 114.554 -0.006 0.000 3.200 323 T HA 0.470 4.829 4.350 0.015 0.000 0.284 323 T C 0.028 174.720 174.700 -0.014 0.000 1.009 323 T CA 0.955 63.043 62.100 -0.019 0.000 0.907 323 T CB 0.507 69.354 68.868 -0.036 0.000 1.120 323 T HN 0.781 nan 8.240 nan 0.000 0.534 324 D N 1.289 121.691 120.400 0.003 0.000 2.264 324 D HA 0.196 4.845 4.640 0.015 0.000 0.250 324 D C 1.242 177.559 176.300 0.029 0.000 1.113 324 D CA -0.450 53.556 54.000 0.009 0.000 0.871 324 D CB 1.360 42.169 40.800 0.015 0.000 1.167 324 D HN 0.248 nan 8.370 nan 0.000 0.447 325 E N 2.469 122.684 120.200 0.024 0.000 2.058 325 E HA -0.292 4.067 4.350 0.015 0.000 0.194 325 E C 1.179 177.835 176.600 0.093 0.000 0.997 325 E CA 1.074 57.502 56.400 0.047 0.000 0.801 325 E CB 0.188 29.898 29.700 0.017 0.000 0.746 325 E HN 0.573 nan 8.360 nan 0.000 0.450 326 E N -0.084 120.159 120.200 0.071 0.000 2.110 326 E HA -0.128 4.231 4.350 0.015 0.000 0.193 326 E C 1.919 178.615 176.600 0.160 0.000 0.988 326 E CA 1.968 58.433 56.400 0.109 0.000 0.804 326 E CB -0.373 29.364 29.700 0.061 0.000 0.745 326 E HN 0.213 nan 8.360 nan 0.000 0.458 327 T N 1.123 115.738 114.554 0.102 0.000 2.737 327 T HA -0.070 4.289 4.350 0.015 0.000 0.265 327 T C 1.724 176.474 174.700 0.083 0.000 1.038 327 T CA 1.133 63.282 62.100 0.081 0.000 1.144 327 T CB -0.122 68.775 68.868 0.048 0.000 0.866 327 T HN 0.100 nan 8.240 nan 0.000 0.434 328 I N 1.002 121.625 120.570 0.088 0.000 2.163 328 I HA -0.106 4.073 4.170 0.015 0.000 0.243 328 I C 2.138 178.316 176.117 0.100 0.000 1.085 328 I CA 1.300 62.647 61.300 0.079 0.000 1.347 328 I CB -1.266 36.781 38.000 0.078 0.000 1.044 328 I HN 0.194 nan 8.210 nan 0.000 0.408 329 F N 1.451 121.421 119.950 0.035 0.000 2.069 329 F HA -0.284 4.252 4.527 0.016 0.000 0.298 329 F C 2.979 178.812 175.800 0.055 0.000 1.113 329 F CA 2.149 60.178 58.000 0.048 0.000 1.214 329 F CB -0.478 38.548 39.000 0.044 0.000 0.978 329 F HN 0.000 nan 8.300 nan 0.000 0.474 330 S N 0.171 115.906 115.700 0.057 0.000 2.353 330 S HA -0.176 4.303 4.470 0.015 0.000 0.222 330 S C 2.008 176.549 174.600 -0.098 0.000 1.035 330 S CA 1.629 59.817 58.200 -0.020 0.000 1.025 330 S CB -0.619 62.638 63.200 0.095 0.000 0.902 330 S HN 0.288 nan 8.310 nan 0.000 0.440 331 L N 1.636 122.832 121.223 -0.044 0.000 2.046 331 L HA 0.053 4.403 4.340 0.015 0.000 0.208 331 L C 2.782 179.609 176.870 -0.072 0.000 1.077 331 L CA 1.940 56.755 54.840 -0.041 0.000 0.747 331 L CB -1.631 40.419 42.059 -0.014 0.000 0.896 331 L HN 0.413 nan 8.230 nan 0.000 0.432 332 A N -0.986 121.773 122.820 -0.103 0.000 1.930 332 A HA -0.230 4.099 4.320 0.015 0.000 0.217 332 A C 2.145 179.625 177.584 -0.174 0.000 1.175 332 A CA 1.660 53.633 52.037 -0.107 0.000 0.627 332 A CB -0.652 18.298 19.000 -0.084 0.000 0.815 332 A HN 0.421 nan 8.150 nan 0.000 0.443 333 D N -0.330 119.884 120.400 -0.309 0.000 2.117 333 D HA -0.200 4.449 4.640 0.015 0.000 0.197 333 D C 1.928 178.167 176.300 -0.102 0.000 0.987 333 D CA 1.565 55.400 54.000 -0.274 0.000 0.829 333 D CB -0.214 40.236 40.800 -0.583 0.000 0.961 333 D HN 0.639 nan 8.370 nan 0.000 0.460 334 E N -0.263 119.886 120.200 -0.086 0.000 2.051 334 E HA -0.165 4.194 4.350 0.015 0.000 0.192 334 E C 2.310 178.913 176.600 0.005 0.000 0.991 334 E CA 0.795 57.182 56.400 -0.021 0.000 0.799 334 E CB -0.194 29.497 29.700 -0.014 0.000 0.748 334 E HN 0.337 nan 8.360 nan 0.000 0.449 335 L N 0.517 121.741 121.223 0.001 0.000 2.191 335 L HA -0.140 4.209 4.340 0.015 0.000 0.212 335 L C 2.313 179.256 176.870 0.122 0.000 1.103 335 L CA 0.647 55.532 54.840 0.074 0.000 0.769 335 L CB -0.155 41.940 42.059 0.061 0.000 0.908 335 L HN 0.264 nan 8.230 nan 0.000 0.438 336 L N -1.904 119.301 121.223 -0.031 0.000 2.529 336 L HA 0.044 4.393 4.340 0.015 0.000 0.223 336 L C 1.954 178.743 176.870 -0.135 0.000 1.113 336 L CA 0.178 54.911 54.840 -0.179 0.000 0.861 336 L CB 0.122 41.768 42.059 -0.687 0.000 1.012 336 L HN 0.116 nan 8.230 nan 0.000 0.461 337 S N -2.063 113.640 115.700 0.004 0.000 2.564 337 S HA 0.065 4.544 4.470 0.015 0.000 0.231 337 S C 0.319 174.957 174.600 0.064 0.000 1.067 337 S CA -0.172 58.085 58.200 0.094 0.000 0.908 337 S CB 0.506 63.785 63.200 0.132 0.000 0.809 337 S HN 0.211 nan 8.310 nan 0.000 0.491 338 D N 1.304 121.739 120.400 0.059 0.000 2.414 338 D HA 0.368 5.017 4.640 0.015 0.000 0.232 338 D C 0.527 176.873 176.300 0.078 0.000 1.070 338 D CA -0.256 53.778 54.000 0.058 0.000 0.839 338 D CB 1.498 42.326 40.800 0.046 0.000 1.079 338 D HN -0.213 nan 8.370 nan 0.000 0.521 339 K N 2.725 123.167 120.400 0.069 0.000 2.148 339 K HA -0.057 4.272 4.320 0.015 0.000 0.204 339 K C 1.264 177.919 176.600 0.092 0.000 1.050 339 K CA 1.403 57.740 56.287 0.083 0.000 0.942 339 K CB 0.164 32.697 32.500 0.056 0.000 0.724 339 K HN 0.483 nan 8.250 nan 0.000 0.446 340 E N -0.617 119.621 120.200 0.063 0.000 2.152 340 E HA -0.094 4.265 4.350 0.015 0.000 0.192 340 E C 1.840 178.466 176.600 0.044 0.000 0.983 340 E CA 0.829 57.258 56.400 0.048 0.000 0.818 340 E CB -0.080 29.640 29.700 0.032 0.000 0.758 340 E HN 0.394 nan 8.360 nan 0.000 0.467 341 A N 1.368 124.218 122.820 0.050 0.000 1.898 341 A HA -0.208 4.121 4.320 0.015 0.000 0.216 341 A C 2.057 179.659 177.584 0.031 0.000 1.181 341 A CA 1.334 53.390 52.037 0.033 0.000 0.620 341 A CB -0.620 18.399 19.000 0.032 0.000 0.819 341 A HN 0.296 nan 8.150 nan 0.000 0.442 342 H N 0.100 119.149 119.070 -0.036 0.000 2.357 342 H HA -0.122 4.442 4.556 0.014 0.000 0.301 342 H C 1.286 176.562 175.328 -0.087 0.000 1.082 342 H CA 1.776 57.773 56.048 -0.086 0.000 1.342 342 H CB -0.096 29.605 29.762 -0.101 0.000 1.389 342 H HN 0.379 nan 8.280 nan 0.000 0.511 343 D N 0.805 121.263 120.400 0.097 0.000 2.158 343 D HA -0.136 4.513 4.640 0.015 0.000 0.197 343 D C 2.145 178.429 176.300 -0.028 0.000 0.995 343 D CA 0.986 55.012 54.000 0.042 0.000 0.846 343 D CB -0.124 40.706 40.800 0.049 0.000 0.941 343 D HN 0.413 nan 8.370 nan 0.000 0.456 344 K N -0.294 120.085 120.400 -0.035 0.000 2.209 344 K HA 0.010 4.339 4.320 0.015 0.000 0.204 344 K C 1.890 178.442 176.600 -0.080 0.000 1.048 344 K CA 0.773 57.033 56.287 -0.045 0.000 0.940 344 K CB 0.026 32.506 32.500 -0.033 0.000 0.729 344 K HN 0.201 nan 8.250 nan 0.000 0.451 345 M N -0.216 119.300 119.600 -0.141 0.000 2.428 345 M HA 0.014 4.503 4.480 0.015 0.000 0.239 345 M C 1.144 177.322 176.300 -0.203 0.000 1.121 345 M CA 0.424 55.617 55.300 -0.178 0.000 1.019 345 M CB 0.672 33.130 32.600 -0.237 0.000 1.485 345 M HN 0.005 nan 8.290 nan 0.000 0.484 346 S N -0.589 114.995 115.700 -0.194 0.000 2.568 346 S HA 0.239 4.718 4.470 0.015 0.000 0.232 346 S C 0.121 174.674 174.600 -0.078 0.000 0.975 346 S CA -0.692 57.409 58.200 -0.165 0.000 0.949 346 S CB -0.148 62.951 63.200 -0.169 0.000 0.829 346 S HN 0.240 nan 8.310 nan 0.000 0.479 347 K N 2.340 122.702 120.400 -0.063 0.000 2.312 347 K HA 0.567 4.896 4.320 0.015 0.000 0.287 347 K C -0.007 176.570 176.600 -0.039 0.000 1.062 347 K CA -0.107 56.156 56.287 -0.040 0.000 0.934 347 K CB 1.011 33.491 32.500 -0.034 0.000 1.027 347 K HN 0.362 nan 8.250 nan 0.000 0.478 348 A N 2.513 125.315 122.820 -0.030 0.000 2.354 348 A HA 0.454 4.783 4.320 0.015 0.000 0.269 348 A C -0.012 177.558 177.584 -0.023 0.000 1.109 348 A CA -0.267 51.755 52.037 -0.026 0.000 0.800 348 A CB 0.347 19.335 19.000 -0.021 0.000 1.045 348 A HN 0.778 nan 8.150 nan 0.000 0.489 349 S N 0.901 116.588 115.700 -0.022 0.000 2.688 349 S HA 0.557 5.036 4.470 0.015 0.000 0.275 349 S C -0.845 173.743 174.600 -0.020 0.000 1.175 349 S CA -0.990 57.195 58.200 -0.026 0.000 0.818 349 S CB 1.136 64.313 63.200 -0.038 0.000 1.157 349 S HN 0.597 nan 8.310 nan 0.000 0.482 350 N N 1.448 120.131 118.700 -0.029 0.000 2.757 350 N HA 0.325 5.074 4.740 0.015 0.000 0.296 350 N C -2.217 173.254 175.510 -0.066 0.000 1.874 350 N CA -1.458 51.582 53.050 -0.018 0.000 0.885 350 N CB 1.226 39.711 38.487 -0.004 0.000 1.242 350 N HN 0.472 nan 8.380 nan 0.000 0.488 351 P HA -0.115 nan 4.420 nan 0.000 0.226 351 P C -0.006 176.975 177.300 -0.531 0.000 1.153 351 P CA 1.034 63.922 63.100 -0.353 0.000 0.777 351 P CB 0.112 31.520 31.700 -0.485 0.000 0.794 352 Y N -0.119 120.179 120.300 -0.003 0.000 2.524 352 Y HA 0.462 5.021 4.550 0.014 0.000 0.266 352 Y C 1.687 177.589 175.900 0.003 0.000 1.180 352 Y CA 0.499 58.600 58.100 0.001 0.000 1.244 352 Y CB 0.059 38.520 38.460 0.002 0.000 1.125 352 Y HN 0.062 nan 8.280 nan 0.000 0.524 353 G N 0.880 109.719 108.800 0.067 0.000 2.483 353 G HA2 -0.198 3.771 3.960 0.015 0.000 0.521 353 G HA3 -0.198 3.771 3.960 0.015 0.000 0.521 353 G C -0.414 174.508 174.900 0.037 0.000 1.278 353 G CA -0.188 44.940 45.100 0.045 0.000 0.965 353 G HN 0.235 nan 8.290 nan 0.000 0.504 354 D N -0.590 119.827 120.400 0.029 0.000 2.395 354 D HA 0.423 5.072 4.640 0.015 0.000 0.213 354 D C 1.648 177.960 176.300 0.020 0.000 1.110 354 D CA 1.012 55.024 54.000 0.020 0.000 0.835 354 D CB -0.085 40.724 40.800 0.014 0.000 0.965 354 D HN 2.310 nan 8.370 nan 0.000 0.505 355 G N 1.213 110.028 108.800 0.025 0.000 2.143 355 G HA2 -0.340 3.629 3.960 0.015 0.000 0.248 355 G HA3 -0.340 3.629 3.960 0.015 0.000 0.248 355 G C 0.770 175.679 174.900 0.015 0.000 0.991 355 G CA 0.089 45.202 45.100 0.021 0.000 0.689 355 G HN 0.449 nan 8.290 nan 0.000 0.522 356 R N -0.416 120.092 120.500 0.013 0.000 2.586 356 R HA 0.531 4.880 4.340 0.015 0.000 0.336 356 R C 2.384 178.681 176.300 -0.004 0.000 1.060 356 R CA 0.499 56.602 56.100 0.006 0.000 1.079 356 R CB 0.231 30.537 30.300 0.010 0.000 1.317 356 R HN 0.380 nan 8.270 nan 0.000 0.568 357 A N 0.852 123.670 122.820 -0.004 0.000 1.908 357 A HA -0.191 4.138 4.320 0.015 0.000 0.218 357 A C 2.064 179.609 177.584 -0.065 0.000 1.181 357 A CA 1.842 53.868 52.037 -0.018 0.000 0.627 357 A CB -0.284 18.716 19.000 -0.001 0.000 0.818 357 A HN 0.223 nan 8.150 nan 0.000 0.445 358 S N -0.233 115.428 115.700 -0.065 0.000 2.370 358 S HA -0.195 4.284 4.470 0.015 0.000 0.226 358 S C 1.794 176.336 174.600 -0.097 0.000 1.033 358 S CA 1.610 59.753 58.200 -0.096 0.000 1.011 358 S CB -0.377 62.782 63.200 -0.069 0.000 0.852 358 S HN 0.730 nan 8.310 nan 0.000 0.457 359 E N 0.812 120.982 120.200 -0.050 0.000 2.118 359 E HA -0.163 4.196 4.350 0.015 0.000 0.195 359 E C 2.336 178.891 176.600 -0.075 0.000 0.992 359 E CA 0.967 57.349 56.400 -0.031 0.000 0.804 359 E CB -0.129 29.572 29.700 0.001 0.000 0.741 359 E HN 0.418 nan 8.360 nan 0.000 0.458 360 R N 0.221 120.668 120.500 -0.088 0.000 2.093 360 R HA -0.002 4.347 4.340 0.015 0.000 0.224 360 R C 2.393 178.572 176.300 -0.203 0.000 1.101 360 R CA 0.814 56.855 56.100 -0.099 0.000 0.979 360 R CB -0.159 30.115 30.300 -0.044 0.000 0.877 360 R HN 0.157 nan 8.270 nan 0.000 0.441 361 I N 0.248 120.634 120.570 -0.307 0.000 2.179 361 I HA -0.249 3.930 4.170 0.015 0.000 0.242 361 I C 2.102 177.943 176.117 -0.460 0.000 1.088 361 I CA 1.142 62.061 61.300 -0.636 0.000 1.357 361 I CB -0.152 37.380 38.000 -0.779 0.000 1.051 361 I HN -0.040 nan 8.210 nan 0.000 0.409 362 V N 0.540 120.278 119.914 -0.294 0.000 2.427 362 V HA -0.269 3.860 4.120 0.015 0.000 0.248 362 V C 2.431 178.394 176.094 -0.219 0.000 1.051 362 V CA 1.896 64.049 62.300 -0.244 0.000 1.048 362 V CB -0.712 30.961 31.823 -0.250 0.000 0.666 362 V HN 0.489 nan 8.190 nan 0.000 0.456 363 E N 0.688 120.773 120.200 -0.192 0.000 2.038 363 E HA -0.263 4.096 4.350 0.015 0.000 0.195 363 E C 2.300 178.820 176.600 -0.133 0.000 1.000 363 E CA 1.551 57.867 56.400 -0.140 0.000 0.803 363 E CB -0.254 29.386 29.700 -0.100 0.000 0.750 363 E HN 0.528 nan 8.360 nan 0.000 0.448 364 A N 1.222 123.919 122.820 -0.207 0.000 1.892 364 A HA -0.224 4.105 4.320 0.015 0.000 0.218 364 A C 2.208 179.736 177.584 -0.093 0.000 1.188 364 A CA 1.839 53.698 52.037 -0.296 0.000 0.631 364 A CB -0.805 17.870 19.000 -0.542 0.000 0.822 364 A HN 0.380 nan 8.150 nan 0.000 0.447 365 I N -0.617 119.949 120.570 -0.007 0.000 2.179 365 I HA -0.258 3.921 4.170 0.015 0.000 0.242 365 I C 2.426 178.681 176.117 0.230 0.000 1.088 365 I CA 1.155 62.554 61.300 0.165 0.000 1.357 365 I CB -0.356 37.722 38.000 0.130 0.000 1.051 365 I HN 0.297 nan 8.210 nan 0.000 0.409 366 L N 0.424 121.696 121.223 0.082 0.000 2.017 366 L HA -0.220 4.129 4.340 0.015 0.000 0.208 366 L C 2.561 179.506 176.870 0.125 0.000 1.073 366 L CA 1.558 56.455 54.840 0.094 0.000 0.745 366 L CB -0.556 41.494 42.059 -0.016 0.000 0.894 366 L HN 0.147 nan 8.230 nan 0.000 0.432 367 K N -1.183 119.258 120.400 0.069 0.000 2.103 367 K HA -0.235 4.094 4.320 0.015 0.000 0.207 367 K C 2.156 178.806 176.600 0.084 0.000 1.048 367 K CA 1.189 57.512 56.287 0.061 0.000 0.930 367 K CB -0.340 32.178 32.500 0.030 0.000 0.716 367 K HN 0.395 nan 8.250 nan 0.000 0.444 368 H N -0.559 118.509 119.070 -0.003 0.000 2.352 368 H HA -0.125 4.440 4.556 0.015 0.000 0.299 368 H C 1.057 176.270 175.328 -0.192 0.000 1.097 368 H CA 1.570 57.552 56.048 -0.110 0.000 1.311 368 H CB 0.147 29.789 29.762 -0.199 0.000 1.377 368 H HN 0.141 nan 8.280 nan 0.000 0.504 369 F N 0.433 120.392 119.950 0.014 0.000 2.727 369 F HA 0.161 4.697 4.527 0.015 0.000 0.302 369 F C 0.911 176.690 175.800 -0.035 0.000 1.097 369 F CA -0.064 57.913 58.000 -0.039 0.000 1.330 369 F CB 0.078 39.097 39.000 0.031 0.000 1.084 369 F HN 0.095 nan 8.300 nan 0.000 0.578 370 N N 1.232 119.991 118.700 0.098 0.000 2.740 370 N HA -0.208 4.541 4.740 0.015 0.000 0.248 370 N C -0.058 175.498 175.510 0.077 0.000 1.062 370 N CA 0.603 53.690 53.050 0.062 0.000 0.704 370 N CB -0.561 37.944 38.487 0.029 0.000 0.968 370 N HN 0.226 nan 8.380 nan 0.000 0.547 371 K N 0.000 120.456 120.400 0.093 0.000 2.780 371 K HA 0.000 4.329 4.320 0.015 0.000 0.191 371 K CA 0.000 56.328 56.287 0.068 0.000 0.838 371 K CB 0.000 32.544 32.500 0.074 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543