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 1sjc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 K N 2.625 123.030 120.400 0.010 0.000 2.397 2 K HA 0.548 4.868 4.320 -0.000 0.000 0.253 2 K C -1.903 174.699 176.600 0.003 0.000 0.932 2 K CA -0.610 55.680 56.287 0.006 0.000 0.795 2 K CB 1.813 34.317 32.500 0.006 0.000 1.159 2 K HN 0.698 nan 8.250 nan 0.000 0.424 3 L N 3.224 124.444 121.223 -0.005 0.000 2.313 3 L HA 0.220 4.559 4.340 -0.000 0.000 0.282 3 L C 0.729 177.590 176.870 -0.016 0.000 1.092 3 L CA 0.849 55.678 54.840 -0.018 0.000 0.831 3 L CB 0.870 42.907 42.059 -0.037 0.000 1.159 3 L HN 0.663 nan 8.230 nan 0.000 0.442 4 S N 2.865 118.569 115.700 0.008 0.000 2.404 4 S HA 0.513 4.983 4.470 -0.000 0.000 0.223 4 S C 0.611 175.227 174.600 0.027 0.000 1.040 4 S CA 0.441 58.681 58.200 0.065 0.000 0.957 4 S CB 0.042 63.321 63.200 0.132 0.000 0.826 4 S HN 0.970 nan 8.310 nan 0.000 0.491 5 G N -0.114 108.603 108.800 -0.138 0.000 2.328 5 G HA2 0.447 4.406 3.960 -0.000 0.000 0.295 5 G HA3 0.447 4.406 3.960 -0.000 0.000 0.295 5 G C -2.141 172.302 174.900 -0.762 0.000 1.413 5 G CA -0.669 44.022 45.100 -0.681 0.000 0.817 5 G HN 0.082 nan 8.290 nan 0.000 0.546 6 V N 0.803 120.132 119.914 -0.975 0.000 2.525 6 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 6 V C -0.211 175.632 176.094 -0.418 0.000 1.034 6 V CA -0.711 61.276 62.300 -0.522 0.000 0.863 6 V CB 1.652 33.294 31.823 -0.302 0.000 0.999 6 V HN 0.819 nan 8.190 nan 0.000 0.423 7 E N 4.659 124.811 120.200 -0.080 0.000 2.146 7 E HA 0.404 4.754 4.350 -0.000 0.000 0.282 7 E C -1.520 175.120 176.600 0.066 0.000 0.989 7 E CA -0.691 55.785 56.400 0.127 0.000 0.799 7 E CB 1.518 31.434 29.700 0.360 0.000 1.088 7 E HN 0.488 nan 8.360 nan 0.000 0.397 8 L N 4.830 126.079 121.223 0.043 0.000 2.292 8 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 8 L C 0.075 176.998 176.870 0.087 0.000 1.065 8 L CA 0.072 54.942 54.840 0.049 0.000 0.806 8 L CB 1.156 43.212 42.059 -0.006 0.000 1.175 8 L HN 0.538 nan 8.230 nan 0.000 0.431 9 R N 2.661 123.226 120.500 0.108 0.000 2.750 9 R HA 0.632 4.972 4.340 -0.000 0.000 0.281 9 R C -1.094 175.244 176.300 0.062 0.000 0.972 9 R CA -0.874 55.284 56.100 0.096 0.000 0.912 9 R CB 1.913 32.290 30.300 0.128 0.000 1.187 9 R HN 0.514 nan 8.270 nan 0.000 0.464 10 R N 1.558 122.084 120.500 0.043 0.000 2.343 10 R HA 0.485 4.825 4.340 -0.000 0.000 0.320 10 R C -0.784 175.523 176.300 0.011 0.000 0.956 10 R CA -0.762 55.354 56.100 0.027 0.000 0.836 10 R CB 1.642 31.959 30.300 0.028 0.000 1.151 10 R HN 0.157 nan 8.270 nan 0.000 0.450 11 V N 2.168 122.079 119.914 -0.005 0.000 3.096 11 V HA 0.370 4.490 4.120 -0.000 0.000 0.319 11 V C -0.150 175.921 176.094 -0.038 0.000 1.103 11 V CA -0.809 61.470 62.300 -0.034 0.000 1.016 11 V CB 2.075 33.859 31.823 -0.066 0.000 1.090 11 V HN 0.716 nan 8.190 nan 0.000 0.449 12 Q N 2.233 121.997 119.800 -0.060 0.000 3.258 12 Q HA 0.466 4.806 4.340 -0.000 0.000 0.214 12 Q C -1.535 174.410 176.000 -0.092 0.000 0.873 12 Q CA -0.112 55.660 55.803 -0.052 0.000 0.752 12 Q CB 1.533 30.258 28.738 -0.021 0.000 1.396 12 Q HN 0.723 nan 8.270 nan 0.000 0.463 13 M N 2.811 122.315 119.600 -0.160 0.000 2.180 13 M HA 0.510 4.990 4.480 -0.000 0.000 0.350 13 M C -2.447 173.787 176.300 -0.109 0.000 1.125 13 M CA -1.935 53.211 55.300 -0.257 0.000 1.031 13 M CB 1.154 33.371 32.600 -0.638 0.000 1.623 13 M HN 0.087 nan 8.290 nan 0.000 0.451 14 P HA 0.328 nan 4.420 nan 0.000 0.287 14 P C -0.897 176.529 177.300 0.210 0.000 1.281 14 P CA -0.303 62.846 63.100 0.082 0.000 0.781 14 P CB 0.435 32.167 31.700 0.053 0.000 0.903 15 L N 3.274 124.651 121.223 0.257 0.000 2.426 15 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 15 L C 2.004 179.003 176.870 0.214 0.000 1.169 15 L CA -0.603 54.423 54.840 0.311 0.000 0.836 15 L CB 0.176 42.396 42.059 0.268 0.000 1.112 15 L HN 0.192 nan 8.230 nan 0.000 0.465 16 V N 2.349 122.389 119.914 0.211 0.000 2.220 16 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 16 V C 1.015 177.175 176.094 0.111 0.000 1.056 16 V CA 2.329 64.711 62.300 0.136 0.000 1.016 16 V CB -0.449 31.433 31.823 0.098 0.000 0.639 16 V HN 0.938 nan 8.190 nan 0.000 0.446 17 A N -0.783 122.111 122.820 0.123 0.000 2.393 17 A HA 0.728 5.048 4.320 -0.000 0.000 0.306 17 A C -2.891 174.792 177.584 0.165 0.000 1.050 17 A CA -1.553 50.553 52.037 0.115 0.000 0.724 17 A CB 1.228 20.281 19.000 0.087 0.000 1.248 17 A HN 0.230 nan 8.150 nan 0.000 0.424 18 P HA 0.159 nan 4.420 nan 0.000 0.264 18 P C -0.983 176.437 177.300 0.201 0.000 1.193 18 P CA 0.591 63.779 63.100 0.148 0.000 0.763 18 P CB 0.001 31.746 31.700 0.074 0.000 0.810 19 F N 4.477 124.456 119.950 0.047 0.000 2.375 19 F HA 0.421 4.948 4.527 -0.000 0.000 0.361 19 F C 0.421 176.194 175.800 -0.046 0.000 1.117 19 F CA -1.275 56.746 58.000 0.036 0.000 1.037 19 F CB 0.921 40.002 39.000 0.135 0.000 1.192 19 F HN 0.120 nan 8.300 nan 0.000 0.452 20 R N 4.771 125.014 120.500 -0.430 0.000 2.229 20 R HA 0.577 4.917 4.340 -0.000 0.000 0.328 20 R C -0.952 174.927 176.300 -0.701 0.000 1.009 20 R CA -0.122 55.686 56.100 -0.487 0.000 0.864 20 R CB 1.083 31.182 30.300 -0.335 0.000 1.085 20 R HN 0.710 nan 8.270 nan 0.000 0.453 21 T N 1.458 115.583 114.554 -0.715 0.000 2.919 21 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 21 T C 1.140 175.520 174.700 -0.533 0.000 1.020 21 T CA -0.277 61.363 62.100 -0.768 0.000 0.994 21 T CB 1.556 69.611 68.868 -1.354 0.000 1.180 21 T HN 0.721 nan 8.240 nan 0.000 0.566 22 S N 0.315 115.781 115.700 -0.390 0.000 2.474 22 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 22 S C 1.508 176.064 174.600 -0.073 0.000 0.997 22 S CA 0.791 58.897 58.200 -0.158 0.000 0.949 22 S CB -0.770 62.422 63.200 -0.015 0.000 0.766 22 S HN 0.716 nan 8.310 nan 0.000 0.517 23 F N 0.283 120.213 119.950 -0.034 0.000 2.731 23 F HA 0.695 5.222 4.527 -0.000 0.000 0.298 23 F C 0.868 176.652 175.800 -0.028 0.000 1.106 23 F CA -0.375 57.613 58.000 -0.019 0.000 1.329 23 F CB -0.260 38.752 39.000 0.021 0.000 1.100 23 F HN 0.378 nan 8.300 nan 0.000 0.592 24 G N 0.025 108.726 108.800 -0.165 0.000 2.321 24 G HA2 0.268 4.228 3.960 -0.000 0.000 0.339 24 G HA3 0.268 4.228 3.960 -0.000 0.000 0.339 24 G C -1.135 173.661 174.900 -0.172 0.000 1.518 24 G CA -0.752 44.293 45.100 -0.092 0.000 0.994 24 G HN 0.123 nan 8.290 nan 0.000 0.668 25 T N 0.617 115.106 114.554 -0.109 0.000 2.910 25 T HA 0.575 4.925 4.350 -0.000 0.000 0.293 25 T C 0.195 174.894 174.700 -0.002 0.000 1.015 25 T CA 0.099 62.143 62.100 -0.092 0.000 1.094 25 T CB 1.583 70.404 68.868 -0.079 0.000 0.968 25 T HN 0.610 nan 8.240 nan 0.000 0.521 26 Q N 0.590 120.419 119.800 0.048 0.000 2.321 26 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 26 Q C -0.024 176.057 176.000 0.136 0.000 1.032 26 Q CA -0.513 55.362 55.803 0.121 0.000 0.784 26 Q CB 1.281 30.136 28.738 0.195 0.000 1.264 26 Q HN 0.777 nan 8.270 nan 0.000 0.448 27 S N 1.170 116.936 115.700 0.110 0.000 2.527 27 S HA 0.260 4.729 4.470 -0.000 0.000 0.227 27 S C 0.134 174.806 174.600 0.120 0.000 1.059 27 S CA -0.132 58.132 58.200 0.107 0.000 0.919 27 S CB 0.927 64.171 63.200 0.073 0.000 0.805 27 S HN 0.364 nan 8.310 nan 0.000 0.500 28 V N 2.214 122.194 119.914 0.111 0.000 2.808 28 V HA 0.493 4.613 4.120 -0.000 0.000 0.308 28 V C -0.817 175.339 176.094 0.103 0.000 1.099 28 V CA -0.889 61.475 62.300 0.106 0.000 0.920 28 V CB 2.260 34.124 31.823 0.068 0.000 1.014 28 V HN 0.118 nan 8.190 nan 0.000 0.425 29 R N 2.766 123.332 120.500 0.110 0.000 2.254 29 R HA 0.363 4.703 4.340 -0.000 0.000 0.318 29 R C -0.262 176.058 176.300 0.033 0.000 1.031 29 R CA -0.289 55.862 56.100 0.086 0.000 0.905 29 R CB 1.346 31.729 30.300 0.139 0.000 1.050 29 R HN 0.900 nan 8.270 nan 0.000 0.456 30 E N 5.967 126.191 120.200 0.040 0.000 2.070 30 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 30 E C -0.474 176.140 176.600 0.024 0.000 0.926 30 E CA -0.329 56.088 56.400 0.028 0.000 0.760 30 E CB 0.451 30.178 29.700 0.046 0.000 1.133 30 E HN 0.428 nan 8.360 nan 0.000 0.420 31 L N 2.978 124.202 121.223 0.003 0.000 2.657 31 L HA 0.534 4.874 4.340 -0.000 0.000 0.240 31 L C -0.408 176.470 176.870 0.013 0.000 1.151 31 L CA -1.126 53.716 54.840 0.004 0.000 0.831 31 L CB 0.467 42.516 42.059 -0.017 0.000 1.539 31 L HN 0.460 nan 8.230 nan 0.000 0.511 32 L N 0.950 122.185 121.223 0.021 0.000 2.595 32 L HA 0.435 4.774 4.340 -0.000 0.000 0.259 32 L C -0.945 175.960 176.870 0.059 0.000 1.033 32 L CA 0.220 55.082 54.840 0.036 0.000 0.901 32 L CB 0.897 42.975 42.059 0.031 0.000 1.151 32 L HN 0.326 nan 8.230 nan 0.000 0.453 33 L N 3.806 125.076 121.223 0.079 0.000 2.421 33 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 33 L C -0.562 176.442 176.870 0.223 0.000 1.122 33 L CA -0.629 54.302 54.840 0.153 0.000 0.804 33 L CB 1.111 43.246 42.059 0.126 0.000 1.150 33 L HN 0.417 nan 8.230 nan 0.000 0.457 34 L N 2.230 123.643 121.223 0.316 0.000 2.408 34 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 34 L C -0.450 176.515 176.870 0.157 0.000 0.986 34 L CA -0.613 54.350 54.840 0.205 0.000 0.820 34 L CB 2.116 44.233 42.059 0.097 0.000 1.303 34 L HN 0.519 nan 8.230 nan 0.000 0.411 35 R N 2.255 122.685 120.500 -0.117 0.000 2.337 35 R HA 0.689 5.029 4.340 -0.000 0.000 0.319 35 R C -0.876 175.272 176.300 -0.254 0.000 0.954 35 R CA -0.431 55.362 56.100 -0.512 0.000 0.840 35 R CB 1.922 31.823 30.300 -0.666 0.000 1.164 35 R HN 0.792 nan 8.270 nan 0.000 0.472 36 A N 3.576 126.249 122.820 -0.245 0.000 2.301 36 A HA 0.513 4.833 4.320 -0.000 0.000 0.312 36 A C -0.452 177.070 177.584 -0.103 0.000 1.182 36 A CA -0.485 51.470 52.037 -0.137 0.000 0.826 36 A CB 1.261 20.210 19.000 -0.086 0.000 1.134 36 A HN 0.429 nan 8.150 nan 0.000 0.501 37 V N 3.256 123.162 119.914 -0.015 0.000 2.378 37 V HA 0.523 4.643 4.120 -0.000 0.000 0.288 37 V C 0.591 176.712 176.094 0.045 0.000 1.016 37 V CA 0.015 62.354 62.300 0.066 0.000 0.840 37 V CB 1.146 33.155 31.823 0.309 0.000 0.994 37 V HN 1.156 nan 8.190 nan 0.000 0.431 38 T N 3.117 117.679 114.554 0.014 0.000 2.870 38 T HA 0.574 4.924 4.350 -0.000 0.000 0.277 38 T C -1.698 173.008 174.700 0.009 0.000 1.000 38 T CA -1.755 60.351 62.100 0.009 0.000 0.982 38 T CB 1.883 70.749 68.868 -0.003 0.000 1.249 38 T HN 0.355 nan 8.240 nan 0.000 0.589 39 P HA 0.027 nan 4.420 nan 0.000 0.212 39 P C 1.709 179.001 177.300 -0.014 0.000 1.180 39 P CA 1.588 64.686 63.100 -0.003 0.000 0.902 39 P CB -0.763 30.934 31.700 -0.005 0.000 0.778 40 A N -0.096 122.710 122.820 -0.022 0.000 1.862 40 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 40 A C 1.602 179.168 177.584 -0.028 0.000 1.228 40 A CA 2.389 54.407 52.037 -0.033 0.000 0.665 40 A CB -1.476 17.495 19.000 -0.048 0.000 0.845 40 A HN 0.427 nan 8.150 nan 0.000 0.459 41 G N -2.274 106.510 108.800 -0.028 0.000 2.896 41 G HA2 0.547 4.507 3.960 -0.000 0.000 0.247 41 G HA3 0.547 4.507 3.960 -0.000 0.000 0.247 41 G C -1.366 173.506 174.900 -0.045 0.000 1.187 41 G CA 0.079 45.160 45.100 -0.033 0.000 0.837 41 G HN 0.635 nan 8.290 nan 0.000 0.559 42 E N -1.281 118.876 120.200 -0.071 0.000 2.369 42 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 42 E C -0.498 176.010 176.600 -0.153 0.000 0.909 42 E CA -1.118 55.203 56.400 -0.131 0.000 0.775 42 E CB 2.339 31.915 29.700 -0.206 0.000 1.270 42 E HN 0.768 nan 8.360 nan 0.000 0.445 43 G N 0.447 109.131 108.800 -0.194 0.000 2.481 43 G HA2 0.509 4.469 3.960 -0.000 0.000 0.315 43 G HA3 0.509 4.469 3.960 -0.000 0.000 0.315 43 G C -1.762 172.998 174.900 -0.234 0.000 1.231 43 G CA -0.896 44.128 45.100 -0.126 0.000 0.968 43 G HN 0.427 nan 8.290 nan 0.000 0.482 44 W N -0.286 121.018 121.300 0.006 0.000 2.512 44 W HA 0.612 5.272 4.660 -0.000 0.000 0.335 44 W C 0.417 176.944 176.519 0.014 0.000 1.088 44 W CA -0.483 56.862 57.345 0.000 0.000 1.236 44 W CB 2.669 32.114 29.460 -0.025 0.000 1.307 44 W HN 0.753 nan 8.180 nan 0.000 0.567 45 G N 1.635 110.660 108.800 0.375 0.000 2.687 45 G HA2 0.497 4.457 3.960 -0.000 0.000 0.301 45 G HA3 0.497 4.457 3.960 -0.000 0.000 0.301 45 G C -2.033 173.000 174.900 0.221 0.000 1.416 45 G CA -0.621 44.624 45.100 0.241 0.000 1.005 45 G HN 0.403 nan 8.290 nan 0.000 0.509 46 E N 1.169 121.470 120.200 0.169 0.000 2.218 46 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 46 E C -0.977 175.684 176.600 0.103 0.000 0.879 46 E CA -0.713 55.757 56.400 0.116 0.000 0.762 46 E CB 1.837 31.584 29.700 0.078 0.000 1.166 46 E HN 0.481 nan 8.360 nan 0.000 0.415 47 C N 5.636 124.979 119.300 0.071 0.000 2.285 47 C HA 0.280 4.740 4.460 -0.000 0.000 0.335 47 C C 1.548 176.551 174.990 0.022 0.000 1.267 47 C CA -0.494 58.554 59.018 0.050 0.000 1.762 47 C CB -0.426 27.342 27.740 0.046 0.000 2.365 47 C HN 0.740 nan 8.230 nan 0.000 0.527 48 V N 4.000 123.915 119.914 0.001 0.000 3.510 48 V HA 0.096 4.216 4.120 -0.000 0.000 0.270 48 V C 1.207 177.268 176.094 -0.054 0.000 1.201 48 V CA 0.893 63.166 62.300 -0.046 0.000 1.166 48 V CB -2.243 29.524 31.823 -0.094 0.000 0.825 48 V HN 0.958 nan 8.190 nan 0.000 0.484 49 T N -1.200 113.349 114.554 -0.008 0.000 2.802 49 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 49 T C -0.166 174.552 174.700 0.030 0.000 1.053 49 T CA -0.243 61.867 62.100 0.018 0.000 1.058 49 T CB 1.340 70.239 68.868 0.052 0.000 0.988 49 T HN 0.342 nan 8.240 nan 0.000 0.539 50 M N 0.281 119.920 119.600 0.065 0.000 2.861 50 M HA 0.579 5.059 4.480 -0.000 0.000 0.294 50 M C 1.975 178.354 176.300 0.131 0.000 1.185 50 M CA -1.068 54.280 55.300 0.081 0.000 0.809 50 M CB 1.143 33.788 32.600 0.076 0.000 1.722 50 M HN 0.777 nan 8.290 nan 0.000 0.496 51 A N 0.344 123.235 122.820 0.118 0.000 1.869 51 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 51 A C 0.993 178.683 177.584 0.176 0.000 1.203 51 A CA 2.189 54.305 52.037 0.132 0.000 0.638 51 A CB -1.189 17.871 19.000 0.099 0.000 0.831 51 A HN 0.863 nan 8.150 nan 0.000 0.450 52 G N -2.462 106.395 108.800 0.095 0.000 2.644 52 G HA2 0.526 4.486 3.960 -0.000 0.000 0.307 52 G HA3 0.526 4.486 3.960 -0.000 0.000 0.307 52 G C -3.008 171.859 174.900 -0.054 0.000 1.250 52 G CA -1.195 43.878 45.100 -0.045 0.000 0.996 52 G HN 0.079 nan 8.290 nan 0.000 0.489 53 P HA 0.236 nan 4.420 nan 0.000 0.231 53 P C 0.429 177.657 177.300 -0.120 0.000 1.811 53 P CA -0.145 62.871 63.100 -0.140 0.000 1.051 53 P CB -0.019 31.535 31.700 -0.242 0.000 1.951 54 L N -0.724 120.428 121.223 -0.119 0.000 2.537 54 L HA 0.168 4.508 4.340 -0.000 0.000 0.224 54 L C 2.085 178.710 176.870 -0.409 0.000 1.065 54 L CA 0.202 54.938 54.840 -0.172 0.000 0.860 54 L CB -0.486 41.557 42.059 -0.027 0.000 1.086 54 L HN 0.075 nan 8.230 nan 0.000 0.482 55 Y N 1.358 121.263 120.300 -0.658 0.000 2.389 55 Y HA 0.152 4.702 4.550 -0.000 0.000 0.292 55 Y C 1.169 176.891 175.900 -0.297 0.000 1.117 55 Y CA 0.185 57.872 58.100 -0.688 0.000 1.195 55 Y CB 0.448 38.520 38.460 -0.647 0.000 1.076 55 Y HN 0.171 nan 8.280 nan 0.000 0.548 56 S N -1.394 114.304 115.700 -0.004 0.000 2.705 56 S HA 0.281 4.751 4.470 -0.000 0.000 0.280 56 S C 0.636 175.236 174.600 -0.000 0.000 1.174 56 S CA -0.254 57.937 58.200 -0.016 0.000 0.823 56 S CB 0.858 64.106 63.200 0.080 0.000 1.162 56 S HN 0.302 nan 8.310 nan 0.000 0.487 57 S N -0.661 115.037 115.700 -0.003 0.000 2.515 57 S HA 0.073 4.542 4.470 -0.000 0.000 0.231 57 S C 0.256 174.943 174.600 0.145 0.000 0.987 57 S CA 0.195 58.410 58.200 0.025 0.000 0.936 57 S CB -0.654 62.541 63.200 -0.009 0.000 0.766 57 S HN 0.707 nan 8.310 nan 0.000 0.528 58 E N 1.299 121.582 120.200 0.137 0.000 2.283 58 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 58 E C -1.036 175.749 176.600 0.308 0.000 1.027 58 E CA -0.662 55.853 56.400 0.192 0.000 0.843 58 E CB 0.723 30.479 29.700 0.093 0.000 1.062 58 E HN 0.642 nan 8.360 nan 0.000 0.401 59 Y N 0.772 121.096 120.300 0.041 0.000 2.571 59 Y HA 0.351 4.901 4.550 -0.000 0.000 0.341 59 Y C 0.599 176.528 175.900 0.049 0.000 1.076 59 Y CA -1.517 56.603 58.100 0.034 0.000 1.029 59 Y CB 0.103 38.578 38.460 0.025 0.000 1.308 59 Y HN 0.262 nan 8.280 nan 0.000 0.461 60 N N 1.164 119.912 118.700 0.080 0.000 2.106 60 N HA -0.258 4.482 4.740 -0.000 0.000 0.200 60 N C 0.795 176.242 175.510 -0.104 0.000 1.014 60 N CA 2.491 55.542 53.050 0.002 0.000 0.891 60 N CB -0.290 38.232 38.487 0.059 0.000 1.069 60 N HN 0.860 nan 8.380 nan 0.000 0.490 61 D N -0.576 119.723 120.400 -0.168 0.000 2.178 61 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 61 D C 1.934 178.047 176.300 -0.311 0.000 0.974 61 D CA 1.154 55.045 54.000 -0.181 0.000 0.841 61 D CB -0.719 40.054 40.800 -0.046 0.000 0.953 61 D HN 0.415 nan 8.370 nan 0.000 0.478 62 G N 0.689 109.044 108.800 -0.741 0.000 2.408 62 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 62 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 62 G C 1.710 176.509 174.900 -0.170 0.000 1.150 62 G CA 1.002 45.793 45.100 -0.516 0.000 0.776 62 G HN 0.377 nan 8.290 nan 0.000 0.542 63 A N 0.763 123.495 122.820 -0.147 0.000 1.865 63 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 63 A C 2.101 179.666 177.584 -0.032 0.000 1.191 63 A CA 1.989 54.002 52.037 -0.040 0.000 0.623 63 A CB -0.575 18.414 19.000 -0.019 0.000 0.826 63 A HN 0.398 nan 8.150 nan 0.000 0.444 64 E N -1.259 118.927 120.200 -0.024 0.000 2.048 64 E HA -0.295 4.055 4.350 -0.000 0.000 0.202 64 E C 2.066 178.678 176.600 0.020 0.000 1.021 64 E CA 1.619 58.015 56.400 -0.005 0.000 0.825 64 E CB -0.424 29.288 29.700 0.019 0.000 0.756 64 E HN 0.761 nan 8.360 nan 0.000 0.454 65 H N 0.214 119.284 119.070 -0.001 0.000 2.289 65 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 65 H C 2.318 177.741 175.328 0.158 0.000 1.091 65 H CA 1.813 57.940 56.048 0.132 0.000 1.274 65 H CB -0.401 29.369 29.762 0.012 0.000 1.364 65 H HN 0.089 nan 8.280 nan 0.000 0.490 66 V N 0.946 120.930 119.914 0.117 0.000 2.343 66 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 66 V C 2.851 178.899 176.094 -0.077 0.000 1.051 66 V CA 1.589 63.868 62.300 -0.036 0.000 1.036 66 V CB -0.603 30.911 31.823 -0.514 0.000 0.654 66 V HN 0.298 nan 8.190 nan 0.000 0.451 67 L N -0.638 120.523 121.223 -0.103 0.000 1.943 67 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 67 L C 2.869 179.619 176.870 -0.200 0.000 1.074 67 L CA 2.249 57.013 54.840 -0.127 0.000 0.759 67 L CB -0.699 41.304 42.059 -0.093 0.000 0.888 67 L HN 0.235 nan 8.230 nan 0.000 0.433 68 R N -0.791 119.555 120.500 -0.258 0.000 2.115 68 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 68 R C 2.188 178.088 176.300 -0.666 0.000 1.133 68 R CA 1.862 57.671 56.100 -0.485 0.000 0.935 68 R CB -0.688 29.220 30.300 -0.652 0.000 0.853 68 R HN 0.565 nan 8.270 nan 0.000 0.433 69 H N -2.153 116.686 119.070 -0.385 0.000 2.525 69 H HA 0.008 4.564 4.556 -0.000 0.000 0.275 69 H C 1.124 175.984 175.328 -0.779 0.000 0.984 69 H CA 1.033 56.740 56.048 -0.567 0.000 1.264 69 H CB 0.291 29.648 29.762 -0.674 0.000 1.432 69 H HN 0.310 nan 8.280 nan 0.000 0.549 70 Y N -0.204 119.916 120.300 -0.300 0.000 2.697 70 Y HA 0.075 4.624 4.550 -0.000 0.000 0.268 70 Y C 2.505 178.096 175.900 -0.515 0.000 1.092 70 Y CA -0.125 57.639 58.100 -0.560 0.000 1.304 70 Y CB 0.004 37.838 38.460 -1.042 0.000 1.446 70 Y HN -0.129 nan 8.280 nan 0.000 0.491 71 L N -0.021 121.045 121.223 -0.260 0.000 1.938 71 L HA -0.176 4.163 4.340 -0.000 0.000 0.212 71 L C 2.091 178.932 176.870 -0.047 0.000 1.085 71 L CA 1.566 56.345 54.840 -0.102 0.000 0.760 71 L CB -1.066 40.947 42.059 -0.076 0.000 0.888 71 L HN 0.167 nan 8.230 nan 0.000 0.433 72 I N 0.238 120.742 120.570 -0.109 0.000 2.113 72 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 72 I C -0.324 175.722 176.117 -0.118 0.000 1.057 72 I CA 1.911 63.133 61.300 -0.131 0.000 1.314 72 I CB -1.670 36.210 38.000 -0.200 0.000 1.022 72 I HN 0.269 nan 8.210 nan 0.000 0.408 73 P HA -0.232 nan 4.420 nan 0.000 0.215 73 P C 1.521 178.806 177.300 -0.025 0.000 1.157 73 P CA 2.267 65.303 63.100 -0.106 0.000 0.874 73 P CB -0.159 31.458 31.700 -0.138 0.000 0.790 74 A N -0.061 122.789 122.820 0.050 0.000 1.884 74 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 74 A C 2.354 179.975 177.584 0.061 0.000 1.197 74 A CA 2.023 54.136 52.037 0.126 0.000 0.637 74 A CB -1.745 17.439 19.000 0.307 0.000 0.827 74 A HN 0.127 nan 8.150 nan 0.000 0.450 75 L N -0.831 120.415 121.223 0.039 0.000 2.046 75 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 75 L C 2.581 179.444 176.870 -0.011 0.000 1.077 75 L CA 1.099 55.947 54.840 0.014 0.000 0.747 75 L CB -0.719 41.339 42.059 -0.001 0.000 0.896 75 L HN 0.377 nan 8.230 nan 0.000 0.432 76 L N 0.141 121.341 121.223 -0.038 0.000 2.127 76 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 76 L C 2.537 179.390 176.870 -0.029 0.000 1.089 76 L CA 1.087 55.896 54.840 -0.051 0.000 0.757 76 L CB -0.682 41.323 42.059 -0.089 0.000 0.899 76 L HN 0.253 nan 8.230 nan 0.000 0.434 77 A N -0.285 122.525 122.820 -0.016 0.000 2.259 77 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 77 A C 1.049 178.634 177.584 0.001 0.000 1.201 77 A CA 0.493 52.526 52.037 -0.006 0.000 0.824 77 A CB -0.478 18.523 19.000 0.002 0.000 0.838 77 A HN 0.276 nan 8.150 nan 0.000 0.485 78 A N -0.035 122.786 122.820 0.002 0.000 2.306 78 A HA 0.591 4.911 4.320 -0.000 0.000 0.314 78 A C 0.766 178.352 177.584 0.003 0.000 1.164 78 A CA -0.220 51.820 52.037 0.005 0.000 0.822 78 A CB 0.608 19.614 19.000 0.009 0.000 1.130 78 A HN 0.358 nan 8.150 nan 0.000 0.496 79 E N 1.355 121.557 120.200 0.004 0.000 2.005 79 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 79 E C -0.064 176.541 176.600 0.007 0.000 0.987 79 E CA 1.128 57.531 56.400 0.005 0.000 0.814 79 E CB -0.211 29.492 29.700 0.005 0.000 0.772 79 E HN 0.623 nan 8.360 nan 0.000 0.453 80 D N -0.440 119.966 120.400 0.009 0.000 2.175 80 D HA 0.407 5.047 4.640 -0.000 0.000 0.248 80 D C -0.981 175.328 176.300 0.014 0.000 1.047 80 D CA -0.411 53.597 54.000 0.013 0.000 0.883 80 D CB 0.797 41.606 40.800 0.015 0.000 1.180 80 D HN 0.072 nan 8.370 nan 0.000 0.438 81 I N 2.480 123.061 120.570 0.018 0.000 2.500 81 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 81 I C -0.693 175.441 176.117 0.028 0.000 1.063 81 I CA -0.415 60.897 61.300 0.020 0.000 1.062 81 I CB 2.186 40.195 38.000 0.015 0.000 1.223 81 I HN 0.181 nan 8.210 nan 0.000 0.435 82 T N 4.261 118.831 114.554 0.026 0.000 2.881 82 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 82 T C 1.004 175.719 174.700 0.025 0.000 1.000 82 T CA -0.240 61.876 62.100 0.028 0.000 0.978 82 T CB 2.068 70.948 68.868 0.020 0.000 0.997 82 T HN 0.688 nan 8.240 nan 0.000 0.443 83 A N 2.848 125.684 122.820 0.028 0.000 1.940 83 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 83 A C 2.470 180.067 177.584 0.022 0.000 1.190 83 A CA 2.624 54.678 52.037 0.028 0.000 0.647 83 A CB -1.098 17.914 19.000 0.021 0.000 0.821 83 A HN 1.012 nan 8.150 nan 0.000 0.457 84 A N -0.451 122.374 122.820 0.010 0.000 1.859 84 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 84 A C 2.091 179.684 177.584 0.014 0.000 1.198 84 A CA 2.033 54.075 52.037 0.008 0.000 0.629 84 A CB -0.581 18.418 19.000 -0.001 0.000 0.830 84 A HN 0.563 nan 8.150 nan 0.000 0.446 85 K N -0.396 120.013 120.400 0.014 0.000 2.281 85 K HA -0.041 4.278 4.320 -0.000 0.000 0.203 85 K C 1.738 178.352 176.600 0.024 0.000 1.046 85 K CA 0.998 57.295 56.287 0.016 0.000 0.938 85 K CB -0.354 32.154 32.500 0.014 0.000 0.737 85 K HN 0.323 nan 8.250 nan 0.000 0.458 86 V N 1.259 121.192 119.914 0.031 0.000 2.324 86 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 86 V C 2.085 178.208 176.094 0.048 0.000 1.060 86 V CA 2.225 64.550 62.300 0.043 0.000 1.042 86 V CB -0.705 31.148 31.823 0.050 0.000 0.650 86 V HN 0.426 nan 8.190 nan 0.000 0.450 87 T N 0.553 115.131 114.554 0.040 0.000 2.622 87 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 87 T C 0.030 174.746 174.700 0.028 0.000 1.047 87 T CA 2.164 64.287 62.100 0.039 0.000 1.159 87 T CB -1.453 67.433 68.868 0.030 0.000 0.863 87 T HN 0.494 nan 8.240 nan 0.000 0.422 88 P HA 0.016 nan 4.420 nan 0.000 0.218 88 P C 1.618 178.912 177.300 -0.010 0.000 1.149 88 P CA 0.914 64.013 63.100 -0.001 0.000 0.817 88 P CB -0.308 31.391 31.700 -0.002 0.000 0.785 89 L N -1.174 120.055 121.223 0.010 0.000 2.017 89 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 89 L C 2.412 179.289 176.870 0.012 0.000 1.073 89 L CA 1.422 56.270 54.840 0.014 0.000 0.745 89 L CB -0.930 41.152 42.059 0.039 0.000 0.894 89 L HN -0.086 nan 8.230 nan 0.000 0.432 90 L N -0.894 120.368 121.223 0.065 0.000 2.591 90 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 90 L C 2.659 179.538 176.870 0.015 0.000 1.133 90 L CA 0.152 55.082 54.840 0.149 0.000 0.880 90 L CB -0.662 41.548 42.059 0.252 0.000 1.033 90 L HN 0.152 nan 8.230 nan 0.000 0.450 91 A N 2.169 124.961 122.820 -0.046 0.000 1.958 91 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 91 A C 2.332 179.827 177.584 -0.148 0.000 1.178 91 A CA 2.345 54.344 52.037 -0.063 0.000 0.642 91 A CB -0.484 18.486 19.000 -0.051 0.000 0.816 91 A HN 0.620 nan 8.150 nan 0.000 0.453 92 K N -1.216 118.977 120.400 -0.346 0.000 2.442 92 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 92 K C -0.466 175.889 176.600 -0.408 0.000 1.044 92 K CA 0.600 56.639 56.287 -0.412 0.000 0.948 92 K CB -0.416 31.776 32.500 -0.512 0.000 0.762 92 K HN 0.417 nan 8.250 nan 0.000 0.472 93 F N 2.706 122.669 119.950 0.022 0.000 2.385 93 F HA 0.290 4.817 4.527 -0.000 0.000 0.360 93 F C 0.203 176.025 175.800 0.037 0.000 1.122 93 F CA -1.464 56.543 58.000 0.011 0.000 1.090 93 F CB 0.937 39.940 39.000 0.006 0.000 1.150 93 F HN -0.303 nan 8.300 nan 0.000 0.472 94 K N 3.150 123.670 120.400 0.199 0.000 2.412 94 K HA 0.391 4.711 4.320 -0.000 0.000 0.284 94 K C 0.743 177.427 176.600 0.141 0.000 1.046 94 K CA 0.396 56.756 56.287 0.122 0.000 0.999 94 K CB 0.430 32.968 32.500 0.063 0.000 0.941 94 K HN 0.932 nan 8.250 nan 0.000 0.474 95 G N 2.199 111.042 108.800 0.072 0.000 2.525 95 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 95 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 95 G C -0.513 174.416 174.900 0.049 0.000 1.238 95 G CA -0.015 45.069 45.100 -0.026 0.000 0.926 95 G HN 0.873 nan 8.290 nan 0.000 0.574 96 H N -0.161 118.923 119.070 0.024 0.000 2.756 96 H HA -0.168 4.388 4.556 -0.000 0.000 0.315 96 H C 2.057 177.402 175.328 0.028 0.000 1.210 96 H CA 1.371 57.431 56.048 0.019 0.000 1.150 96 H CB -1.018 28.747 29.762 0.005 0.000 1.463 96 H HN 0.686 nan 8.280 nan 0.000 0.427 97 R N 0.262 120.796 120.500 0.055 0.000 2.083 97 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 97 R C 2.481 178.815 176.300 0.056 0.000 1.137 97 R CA 1.984 58.115 56.100 0.052 0.000 0.951 97 R CB -0.091 30.220 30.300 0.019 0.000 0.851 97 R HN 0.358 nan 8.270 nan 0.000 0.434 98 M N 0.310 119.940 119.600 0.050 0.000 2.108 98 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 98 M C 2.563 178.901 176.300 0.063 0.000 1.066 98 M CA 1.820 57.146 55.300 0.043 0.000 1.107 98 M CB -0.587 32.032 32.600 0.031 0.000 1.356 98 M HN 0.206 nan 8.290 nan 0.000 0.406 99 A N 1.827 124.701 122.820 0.089 0.000 1.845 99 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 99 A C 2.206 179.835 177.584 0.075 0.000 1.195 99 A CA 1.887 53.971 52.037 0.078 0.000 0.616 99 A CB -0.620 18.425 19.000 0.076 0.000 0.832 99 A HN 0.535 nan 8.150 nan 0.000 0.443 100 K N -0.331 120.124 120.400 0.093 0.000 2.103 100 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 100 K C 2.048 178.701 176.600 0.088 0.000 1.048 100 K CA 1.135 57.476 56.287 0.090 0.000 0.930 100 K CB -0.605 31.959 32.500 0.106 0.000 0.716 100 K HN 0.434 nan 8.250 nan 0.000 0.444 101 G N 1.897 110.746 108.800 0.082 0.000 2.491 101 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 101 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 101 G C 1.755 176.741 174.900 0.144 0.000 1.180 101 G CA 1.196 46.352 45.100 0.093 0.000 0.774 101 G HN 0.384 nan 8.290 nan 0.000 0.562 102 A N 0.290 123.183 122.820 0.123 0.000 1.883 102 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 102 A C 2.392 180.053 177.584 0.129 0.000 1.186 102 A CA 1.884 54.003 52.037 0.137 0.000 0.624 102 A CB -0.573 18.487 19.000 0.099 0.000 0.822 102 A HN 0.429 nan 8.150 nan 0.000 0.444 103 L N 0.223 121.501 121.223 0.093 0.000 1.970 103 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 103 L C 2.402 179.327 176.870 0.091 0.000 1.071 103 L CA 2.796 57.678 54.840 0.070 0.000 0.751 103 L CB -0.985 41.102 42.059 0.046 0.000 0.889 103 L HN 0.650 nan 8.230 nan 0.000 0.432 104 E N -0.850 119.414 120.200 0.106 0.000 2.114 104 E HA -0.338 4.012 4.350 -0.000 0.000 0.199 104 E C 2.272 178.968 176.600 0.160 0.000 1.008 104 E CA 2.125 58.595 56.400 0.116 0.000 0.810 104 E CB -0.323 29.448 29.700 0.118 0.000 0.739 104 E HN 0.597 nan 8.360 nan 0.000 0.456 105 M N 0.252 119.985 119.600 0.221 0.000 2.108 105 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 105 M C 2.242 178.690 176.300 0.246 0.000 1.066 105 M CA 1.994 57.473 55.300 0.299 0.000 1.107 105 M CB -0.165 32.639 32.600 0.341 0.000 1.356 105 M HN 0.238 nan 8.290 nan 0.000 0.406 106 A N -0.247 122.675 122.820 0.170 0.000 1.877 106 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 106 A C 2.025 179.663 177.584 0.091 0.000 1.186 106 A CA 1.966 54.073 52.037 0.117 0.000 0.620 106 A CB -1.184 17.851 19.000 0.060 0.000 0.822 106 A HN 0.436 nan 8.150 nan 0.000 0.443 107 V N -0.153 119.810 119.914 0.081 0.000 2.233 107 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 107 V C 2.468 178.622 176.094 0.099 0.000 1.050 107 V CA 2.041 64.380 62.300 0.065 0.000 1.010 107 V CB -1.038 30.818 31.823 0.055 0.000 0.637 107 V HN 0.538 nan 8.190 nan 0.000 0.444 108 L N 0.859 122.160 121.223 0.130 0.000 1.997 108 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 108 L C 2.230 179.255 176.870 0.258 0.000 1.074 108 L CA 2.646 57.566 54.840 0.133 0.000 0.763 108 L CB -1.060 41.040 42.059 0.067 0.000 0.890 108 L HN 0.488 nan 8.230 nan 0.000 0.434 109 D N -1.164 119.457 120.400 0.369 0.000 2.158 109 D HA -0.192 4.447 4.640 -0.000 0.000 0.197 109 D C 2.052 178.455 176.300 0.172 0.000 0.995 109 D CA 1.386 55.578 54.000 0.320 0.000 0.846 109 D CB -0.002 40.881 40.800 0.137 0.000 0.941 109 D HN 0.473 nan 8.370 nan 0.000 0.456 110 A N 0.314 123.200 122.820 0.110 0.000 1.855 110 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 110 A C 2.212 179.842 177.584 0.078 0.000 1.191 110 A CA 1.782 53.853 52.037 0.057 0.000 0.613 110 A CB -0.867 18.145 19.000 0.018 0.000 0.829 110 A HN 0.366 nan 8.150 nan 0.000 0.442 111 E N -0.142 120.123 120.200 0.107 0.000 2.049 111 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 111 E C 1.955 178.693 176.600 0.230 0.000 1.007 111 E CA 1.461 57.955 56.400 0.158 0.000 0.809 111 E CB -0.248 29.536 29.700 0.140 0.000 0.749 111 E HN 0.616 nan 8.360 nan 0.000 0.450 112 L N 0.066 121.406 121.223 0.195 0.000 2.131 112 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 112 L C 2.733 179.706 176.870 0.171 0.000 1.092 112 L CA 0.904 55.863 54.840 0.199 0.000 0.759 112 L CB -0.380 41.808 42.059 0.214 0.000 0.903 112 L HN 0.094 nan 8.230 nan 0.000 0.435 113 R N -0.045 120.534 120.500 0.133 0.000 2.148 113 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 113 R C 2.295 178.614 176.300 0.032 0.000 1.088 113 R CA 1.087 57.234 56.100 0.079 0.000 0.985 113 R CB -0.186 30.150 30.300 0.060 0.000 0.880 113 R HN 0.337 nan 8.270 nan 0.000 0.451 114 A N 0.029 122.850 122.820 0.002 0.000 2.016 114 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 114 A C 1.307 178.748 177.584 -0.238 0.000 1.162 114 A CA 0.828 52.788 52.037 -0.128 0.000 0.662 114 A CB -0.174 18.715 19.000 -0.186 0.000 0.812 114 A HN 0.283 nan 8.150 nan 0.000 0.450 115 H N -1.449 117.637 119.070 0.026 0.000 2.551 115 H HA 0.173 4.729 4.556 -0.000 0.000 0.271 115 H C -0.026 175.316 175.328 0.024 0.000 0.984 115 H CA 0.642 56.703 56.048 0.021 0.000 1.164 115 H CB 0.293 30.067 29.762 0.019 0.000 1.437 115 H HN 0.613 nan 8.280 nan 0.000 0.550 116 E N 0.538 120.800 120.200 0.103 0.000 2.868 116 E HA -0.190 4.160 4.350 -0.000 0.000 0.278 116 E C 0.099 176.754 176.600 0.092 0.000 1.009 116 E CA 0.160 56.607 56.400 0.078 0.000 0.856 116 E CB -0.601 29.131 29.700 0.053 0.000 1.428 116 E HN 0.330 nan 8.360 nan 0.000 0.423 117 R N 0.493 121.065 120.500 0.121 0.000 2.428 117 R HA 0.426 4.766 4.340 -0.000 0.000 0.294 117 R C 0.267 176.638 176.300 0.119 0.000 1.000 117 R CA 0.237 56.398 56.100 0.102 0.000 0.960 117 R CB 1.046 31.397 30.300 0.086 0.000 1.076 117 R HN 0.178 nan 8.270 nan 0.000 0.475 118 S N 1.998 117.761 115.700 0.105 0.000 2.624 118 S HA 0.123 4.593 4.470 -0.000 0.000 0.263 118 S C 1.015 175.738 174.600 0.204 0.000 1.287 118 S CA -0.620 57.667 58.200 0.145 0.000 0.990 118 S CB 0.498 63.764 63.200 0.110 0.000 0.950 118 S HN 0.517 nan 8.310 nan 0.000 0.561 119 F N 1.448 121.388 119.950 -0.018 0.000 2.051 119 F HA 0.001 4.528 4.527 -0.000 0.000 0.296 119 F C 2.871 178.648 175.800 -0.037 0.000 1.122 119 F CA 1.303 59.274 58.000 -0.048 0.000 1.201 119 F CB -1.454 37.485 39.000 -0.101 0.000 0.978 119 F HN 0.802 nan 8.300 nan 0.000 0.472 120 A N 0.145 123.065 122.820 0.166 0.000 1.896 120 A HA -0.286 4.033 4.320 -0.000 0.000 0.220 120 A C 2.463 180.062 177.584 0.026 0.000 1.206 120 A CA 2.816 54.892 52.037 0.066 0.000 0.647 120 A CB -1.606 17.433 19.000 0.065 0.000 0.828 120 A HN 0.422 nan 8.150 nan 0.000 0.455 121 A N -0.784 122.059 122.820 0.038 0.000 1.892 121 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 121 A C 1.994 179.572 177.584 -0.009 0.000 1.188 121 A CA 2.479 54.528 52.037 0.020 0.000 0.631 121 A CB -0.603 18.416 19.000 0.032 0.000 0.822 121 A HN 0.597 nan 8.150 nan 0.000 0.447 122 E N 0.055 120.235 120.200 -0.033 0.000 2.077 122 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 122 E C 1.762 178.313 176.600 -0.081 0.000 0.989 122 E CA 1.207 57.559 56.400 -0.079 0.000 0.800 122 E CB -0.337 29.269 29.700 -0.157 0.000 0.746 122 E HN 0.609 nan 8.360 nan 0.000 0.452 123 L N -1.119 120.053 121.223 -0.085 0.000 2.478 123 L HA 0.156 4.496 4.340 -0.000 0.000 0.223 123 L C 1.142 177.986 176.870 -0.043 0.000 1.140 123 L CA 0.450 55.249 54.840 -0.069 0.000 0.842 123 L CB -0.312 41.706 42.059 -0.068 0.000 0.953 123 L HN 0.414 nan 8.230 nan 0.000 0.452 124 G N 1.058 109.844 108.800 -0.024 0.000 2.303 124 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 124 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 124 G C 0.286 175.189 174.900 0.005 0.000 1.106 124 G CA 0.358 45.457 45.100 -0.003 0.000 0.900 124 G HN 0.392 nan 8.290 nan 0.000 0.495 125 S N -1.547 114.155 115.700 0.003 0.000 2.573 125 S HA 0.502 4.972 4.470 -0.000 0.000 0.277 125 S C 1.293 175.913 174.600 0.033 0.000 1.346 125 S CA 0.536 58.744 58.200 0.013 0.000 1.034 125 S CB 1.787 64.993 63.200 0.010 0.000 0.879 125 S HN 0.994 nan 8.310 nan 0.000 0.528 126 V N 3.215 123.157 119.914 0.048 0.000 3.539 126 V HA 0.334 4.454 4.120 -0.000 0.000 0.262 126 V C 1.225 177.351 176.094 0.054 0.000 1.381 126 V CA 0.179 62.511 62.300 0.053 0.000 1.060 126 V CB -0.057 31.806 31.823 0.067 0.000 0.842 126 V HN 0.788 nan 8.190 nan 0.000 0.445 127 R N 0.320 120.856 120.500 0.059 0.000 2.573 127 R HA 0.300 4.640 4.340 -0.000 0.000 0.272 127 R C 0.158 176.492 176.300 0.056 0.000 1.009 127 R CA -0.272 55.866 56.100 0.065 0.000 1.059 127 R CB 1.146 31.496 30.300 0.083 0.000 1.112 127 R HN 0.111 nan 8.270 nan 0.000 0.517 128 D N -0.694 119.741 120.400 0.059 0.000 2.422 128 D HA 0.041 4.681 4.640 -0.000 0.000 0.218 128 D C -0.022 176.323 176.300 0.075 0.000 1.047 128 D CA 0.648 54.682 54.000 0.056 0.000 0.885 128 D CB 0.561 41.384 40.800 0.039 0.000 1.035 128 D HN 0.478 nan 8.370 nan 0.000 0.502 129 S N -0.152 115.610 115.700 0.104 0.000 2.627 129 S HA 0.711 5.181 4.470 -0.000 0.000 0.283 129 S C -0.635 174.111 174.600 0.244 0.000 1.127 129 S CA -0.816 57.484 58.200 0.168 0.000 0.863 129 S CB 2.421 65.717 63.200 0.161 0.000 1.121 129 S HN -0.001 nan 8.310 nan 0.000 0.479 130 V N -2.031 118.021 119.914 0.230 0.000 2.789 130 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 130 V C -3.184 172.762 176.094 -0.247 0.000 1.073 130 V CA -2.736 59.611 62.300 0.079 0.000 0.921 130 V CB 1.752 33.582 31.823 0.012 0.000 1.009 130 V HN 0.817 nan 8.190 nan 0.000 0.426 131 P HA 0.411 nan 4.420 nan 0.000 0.280 131 P C -0.657 176.482 177.300 -0.269 0.000 1.244 131 P CA -0.100 62.537 63.100 -0.772 0.000 0.784 131 P CB 0.930 32.373 31.700 -0.428 0.000 0.913 132 C N 2.856 122.044 119.300 -0.185 0.000 2.507 132 C HA 0.863 5.323 4.460 -0.000 0.000 0.319 132 C C 0.975 176.032 174.990 0.112 0.000 1.208 132 C CA -0.188 58.833 59.018 0.006 0.000 1.619 132 C CB 1.563 29.356 27.740 0.088 0.000 2.230 132 C HN 0.718 nan 8.230 nan 0.000 0.492 133 G N 0.225 109.069 108.800 0.074 0.000 3.013 133 G HA2 0.745 4.705 3.960 -0.000 0.000 0.278 133 G HA3 0.745 4.705 3.960 -0.000 0.000 0.278 133 G C -1.466 173.336 174.900 -0.162 0.000 1.353 133 G CA -0.403 44.702 45.100 0.009 0.000 1.043 133 G HN 0.848 nan 8.290 nan 0.000 0.523 134 V N -0.713 118.987 119.914 -0.357 0.000 2.876 134 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 134 V C -0.398 175.464 176.094 -0.387 0.000 1.085 134 V CA -0.653 61.286 62.300 -0.602 0.000 0.945 134 V CB 2.193 33.234 31.823 -1.303 0.000 1.017 134 V HN 0.969 nan 8.190 nan 0.000 0.428 135 S N 5.316 120.847 115.700 -0.282 0.000 2.404 135 S HA 0.538 5.008 4.470 -0.000 0.000 0.309 135 S C -0.695 173.922 174.600 0.028 0.000 1.076 135 S CA -0.488 57.692 58.200 -0.033 0.000 1.095 135 S CB 0.415 63.711 63.200 0.160 0.000 0.972 135 S HN 0.762 nan 8.310 nan 0.000 0.484 136 V N 5.771 125.694 119.914 0.015 0.000 2.406 136 V HA 0.501 4.621 4.120 -0.000 0.000 0.272 136 V C 1.476 177.670 176.094 0.167 0.000 1.043 136 V CA -0.332 62.025 62.300 0.096 0.000 0.915 136 V CB 0.780 32.647 31.823 0.073 0.000 0.988 136 V HN 0.954 nan 8.190 nan 0.000 0.466 137 G N 4.105 112.996 108.800 0.151 0.000 2.683 137 G HA2 0.377 4.337 3.960 -0.000 0.000 0.260 137 G HA3 0.377 4.337 3.960 -0.000 0.000 0.260 137 G C -0.176 174.673 174.900 -0.085 0.000 1.238 137 G CA -0.670 44.344 45.100 -0.142 0.000 0.934 137 G HN 0.654 nan 8.290 nan 0.000 0.534 138 I N 1.082 121.462 120.570 -0.317 0.000 2.379 138 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 138 I C 0.336 176.050 176.117 -0.672 0.000 1.063 138 I CA -0.385 60.535 61.300 -0.633 0.000 1.351 138 I CB 1.005 38.533 38.000 -0.787 0.000 1.410 138 I HN 0.154 nan 8.210 nan 0.000 0.505 139 M N 4.662 123.792 119.600 -0.783 0.000 2.267 139 M HA 0.156 4.636 4.480 -0.000 0.000 0.303 139 M C 0.899 176.761 176.300 -0.730 0.000 1.164 139 M CA -0.224 54.792 55.300 -0.473 0.000 1.060 139 M CB 0.411 33.036 32.600 0.042 0.000 1.455 139 M HN 0.395 nan 8.290 nan 0.000 0.483 140 D N -0.117 120.097 120.400 -0.311 0.000 2.354 140 D HA 0.117 4.757 4.640 -0.000 0.000 0.209 140 D C -0.075 176.190 176.300 -0.059 0.000 1.015 140 D CA 0.663 54.529 54.000 -0.223 0.000 0.867 140 D CB 0.428 41.151 40.800 -0.128 0.000 0.933 140 D HN 0.481 nan 8.370 nan 0.000 0.520 141 T N -0.330 114.255 114.554 0.051 0.000 2.821 141 T HA 0.245 4.595 4.350 -0.000 0.000 0.306 141 T C 1.066 175.979 174.700 0.354 0.000 1.313 141 T CA -0.711 61.508 62.100 0.199 0.000 1.012 141 T CB 2.116 71.046 68.868 0.103 0.000 1.298 141 T HN -0.349 nan 8.240 nan 0.000 0.502 142 I N 1.998 122.722 120.570 0.257 0.000 2.087 142 I HA -0.012 4.158 4.170 -0.000 0.000 0.231 142 I C -0.633 175.572 176.117 0.145 0.000 1.058 142 I CA 0.861 62.264 61.300 0.170 0.000 1.328 142 I CB -2.434 35.598 38.000 0.053 0.000 1.079 142 I HN 0.469 nan 8.210 nan 0.000 0.397 143 P HA -0.270 nan 4.420 nan 0.000 0.219 143 P C 1.737 179.096 177.300 0.099 0.000 1.158 143 P CA 1.923 65.071 63.100 0.081 0.000 0.895 143 P CB -0.243 31.490 31.700 0.056 0.000 0.792 144 Q N -0.877 118.985 119.800 0.104 0.000 1.978 144 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 144 Q C 2.182 178.257 176.000 0.125 0.000 1.013 144 Q CA 2.112 57.972 55.803 0.095 0.000 0.869 144 Q CB -0.926 27.864 28.738 0.087 0.000 0.953 144 Q HN 0.096 nan 8.270 nan 0.000 0.415 145 L N 0.541 121.881 121.223 0.195 0.000 1.956 145 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 145 L C 2.334 179.314 176.870 0.183 0.000 1.073 145 L CA 1.873 56.849 54.840 0.228 0.000 0.762 145 L CB -0.701 41.575 42.059 0.361 0.000 0.889 145 L HN 0.431 nan 8.230 nan 0.000 0.433 146 L N -0.470 120.861 121.223 0.180 0.000 2.103 146 L HA -0.326 4.014 4.340 -0.000 0.000 0.215 146 L C 2.334 179.374 176.870 0.282 0.000 1.080 146 L CA 1.619 56.606 54.840 0.245 0.000 0.764 146 L CB -0.853 41.302 42.059 0.161 0.000 0.890 146 L HN 0.478 nan 8.230 nan 0.000 0.435 147 D N -0.585 119.914 120.400 0.165 0.000 2.075 147 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 147 D C 2.242 178.571 176.300 0.048 0.000 0.985 147 D CA 1.542 55.610 54.000 0.114 0.000 0.834 147 D CB -0.234 40.603 40.800 0.062 0.000 0.987 147 D HN 0.076 nan 8.370 nan 0.000 0.452 148 V N 1.296 121.219 119.914 0.015 0.000 2.222 148 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 148 V C 2.730 178.776 176.094 -0.080 0.000 1.060 148 V CA 1.585 63.832 62.300 -0.088 0.000 1.027 148 V CB -0.997 30.858 31.823 0.054 0.000 0.644 148 V HN 0.027 nan 8.190 nan 0.000 0.448 149 V N 0.837 120.792 119.914 0.067 0.000 2.220 149 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 149 V C 2.712 178.664 176.094 -0.237 0.000 1.053 149 V CA 2.787 65.084 62.300 -0.006 0.000 1.019 149 V CB -1.742 30.048 31.823 -0.055 0.000 0.646 149 V HN 0.667 nan 8.190 nan 0.000 0.455 150 G N -0.487 108.068 108.800 -0.409 0.000 2.597 150 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 150 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 150 G C 1.553 176.363 174.900 -0.150 0.000 1.135 150 G CA 1.499 46.358 45.100 -0.402 0.000 0.759 150 G HN 0.742 nan 8.290 nan 0.000 0.595 151 G N -0.049 108.670 108.800 -0.136 0.000 2.480 151 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 151 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 151 G C 1.615 176.420 174.900 -0.158 0.000 1.200 151 G CA 1.080 46.064 45.100 -0.193 0.000 0.782 151 G HN 0.524 nan 8.290 nan 0.000 0.554 152 Y N 0.389 120.665 120.300 -0.040 0.000 2.224 152 Y HA -0.019 4.531 4.550 -0.000 0.000 0.289 152 Y C 2.866 178.819 175.900 0.089 0.000 1.146 152 Y CA 0.474 58.597 58.100 0.038 0.000 1.182 152 Y CB -0.196 38.200 38.460 -0.106 0.000 0.983 152 Y HN 0.066 nan 8.280 nan 0.000 0.524 153 L N -0.257 121.018 121.223 0.087 0.000 2.042 153 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 153 L C 2.021 178.915 176.870 0.039 0.000 1.076 153 L CA 1.329 56.173 54.840 0.006 0.000 0.749 153 L CB -0.510 41.425 42.059 -0.207 0.000 0.893 153 L HN 0.279 nan 8.230 nan 0.000 0.432 154 D N 0.193 120.607 120.400 0.022 0.000 2.092 154 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 154 D C 1.972 178.285 176.300 0.022 0.000 0.994 154 D CA 1.542 55.556 54.000 0.023 0.000 0.828 154 D CB -0.150 40.659 40.800 0.015 0.000 0.963 154 D HN 0.511 nan 8.370 nan 0.000 0.450 155 E N -0.448 119.781 120.200 0.048 0.000 2.401 155 E HA 0.021 4.371 4.350 -0.000 0.000 0.199 155 E C 1.352 177.888 176.600 -0.107 0.000 1.023 155 E CA 0.781 57.180 56.400 -0.001 0.000 0.859 155 E CB -0.013 29.716 29.700 0.047 0.000 0.780 155 E HN 0.341 nan 8.360 nan 0.000 0.523 156 G N 0.268 109.023 108.800 -0.074 0.000 2.205 156 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.180 156 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.180 156 G C -0.239 174.576 174.900 -0.140 0.000 1.004 156 G CA -0.484 44.547 45.100 -0.115 0.000 0.670 156 G HN 0.241 nan 8.290 nan 0.000 0.496 157 Y N 0.818 121.121 120.300 0.005 0.000 2.620 157 Y HA 0.210 4.760 4.550 -0.000 0.000 0.330 157 Y C 2.101 177.977 175.900 -0.040 0.000 1.186 157 Y CA 0.533 58.616 58.100 -0.028 0.000 1.467 157 Y CB 1.202 39.637 38.460 -0.043 0.000 1.262 157 Y HN 0.272 nan 8.280 nan 0.000 0.550 158 V N 1.258 121.231 119.914 0.098 0.000 2.649 158 V HA 0.066 4.186 4.120 -0.000 0.000 0.248 158 V C 0.712 176.810 176.094 0.007 0.000 1.054 158 V CA 0.891 63.210 62.300 0.032 0.000 1.073 158 V CB -0.203 31.619 31.823 -0.003 0.000 0.699 158 V HN 0.763 nan 8.190 nan 0.000 0.463 159 R N -0.040 120.456 120.500 -0.007 0.000 2.836 159 R HA 0.642 4.982 4.340 -0.000 0.000 0.269 159 R C -1.923 174.322 176.300 -0.091 0.000 1.010 159 R CA -0.945 55.118 56.100 -0.062 0.000 0.930 159 R CB 2.328 32.560 30.300 -0.112 0.000 1.218 159 R HN 0.333 nan 8.270 nan 0.000 0.473 160 I N 2.610 123.117 120.570 -0.106 0.000 2.447 160 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 160 I C -0.475 175.576 176.117 -0.111 0.000 1.023 160 I CA -0.810 60.419 61.300 -0.120 0.000 1.083 160 I CB 2.122 40.066 38.000 -0.093 0.000 1.245 160 I HN 0.503 nan 8.210 nan 0.000 0.434 161 K N 8.064 128.396 120.400 -0.113 0.000 2.263 161 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 161 K C -1.479 175.124 176.600 0.006 0.000 1.033 161 K CA -0.484 55.769 56.287 -0.057 0.000 0.884 161 K CB 1.046 33.519 32.500 -0.046 0.000 1.107 161 K HN 0.632 nan 8.250 nan 0.000 0.460 162 L N 4.112 125.351 121.223 0.027 0.000 2.275 162 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 162 L C -0.095 176.848 176.870 0.121 0.000 1.046 162 L CA -0.987 53.898 54.840 0.074 0.000 0.805 162 L CB 1.313 43.389 42.059 0.029 0.000 1.193 162 L HN 0.544 nan 8.230 nan 0.000 0.426 163 K N 4.016 124.512 120.400 0.159 0.000 2.383 163 K HA 0.338 4.658 4.320 -0.000 0.000 0.286 163 K C -0.480 176.285 176.600 0.276 0.000 1.051 163 K CA 0.147 56.517 56.287 0.140 0.000 0.974 163 K CB 0.343 32.824 32.500 -0.031 0.000 0.968 163 K HN 0.437 nan 8.250 nan 0.000 0.475 164 I N -0.874 119.841 120.570 0.242 0.000 2.957 164 I HA 0.685 4.855 4.170 -0.000 0.000 0.310 164 I C -0.645 175.651 176.117 0.299 0.000 1.063 164 I CA -0.639 60.858 61.300 0.327 0.000 1.033 164 I CB 2.159 40.306 38.000 0.244 0.000 1.230 164 I HN 0.633 nan 8.210 nan 0.000 0.447 165 E N 3.373 123.767 120.200 0.324 0.000 2.409 165 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 165 E C -3.075 173.564 176.600 0.065 0.000 1.079 165 E CA -1.859 54.588 56.400 0.079 0.000 0.840 165 E CB 2.306 32.003 29.700 -0.005 0.000 1.309 165 E HN 0.343 nan 8.360 nan 0.000 0.447 166 P HA 0.112 nan 4.420 nan 0.000 0.262 166 P C 0.482 177.810 177.300 0.047 0.000 1.199 166 P CA 2.090 65.133 63.100 -0.095 0.000 0.763 166 P CB 0.400 31.962 31.700 -0.230 0.000 0.790 167 G N 2.392 111.267 108.800 0.125 0.000 2.254 167 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 167 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 167 G C -0.379 174.660 174.900 0.233 0.000 1.003 167 G CA -0.453 44.729 45.100 0.136 0.000 0.622 167 G HN 0.566 nan 8.290 nan 0.000 0.507 168 W N 2.646 123.960 121.300 0.025 0.000 2.433 168 W HA 0.508 5.168 4.660 -0.000 0.000 0.288 168 W C -0.725 175.827 176.519 0.055 0.000 0.986 168 W CA 0.058 57.413 57.345 0.017 0.000 1.680 168 W CB 0.403 29.856 29.460 -0.011 0.000 1.615 168 W HN 0.266 nan 8.180 nan 0.000 0.416 169 D N 0.580 120.950 120.400 -0.050 0.000 2.816 169 D HA -0.017 4.623 4.640 -0.000 0.000 0.139 169 D C 1.789 177.946 176.300 -0.238 0.000 1.328 169 D CA -0.127 53.832 54.000 -0.070 0.000 1.565 169 D CB 0.276 41.100 40.800 0.040 0.000 1.687 169 D HN -0.050 nan 8.370 nan 0.000 0.184 170 V N 1.945 121.756 119.914 -0.172 0.000 2.278 170 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 170 V C 2.366 178.238 176.094 -0.371 0.000 1.062 170 V CA 2.059 64.216 62.300 -0.238 0.000 1.038 170 V CB -0.716 31.070 31.823 -0.062 0.000 0.646 170 V HN 0.243 nan 8.190 nan 0.000 0.447 171 E N -0.043 119.987 120.200 -0.284 0.000 2.012 171 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 171 E C 0.439 176.778 176.600 -0.434 0.000 1.007 171 E CA 2.039 58.261 56.400 -0.297 0.000 0.816 171 E CB -2.179 27.387 29.700 -0.224 0.000 0.762 171 E HN 0.490 nan 8.360 nan 0.000 0.451 172 P HA -0.151 nan 4.420 nan 0.000 0.215 172 P C 1.919 178.924 177.300 -0.493 0.000 1.163 172 P CA 1.251 63.890 63.100 -0.767 0.000 0.894 172 P CB -0.200 30.715 31.700 -1.307 0.000 0.791 173 V N 0.388 119.992 119.914 -0.517 0.000 2.287 173 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 173 V C 2.868 178.581 176.094 -0.635 0.000 1.053 173 V CA 2.205 64.196 62.300 -0.516 0.000 1.027 173 V CB -1.134 30.343 31.823 -0.576 0.000 0.646 173 V HN 0.096 nan 8.190 nan 0.000 0.447 174 R N 0.308 120.311 120.500 -0.829 0.000 2.096 174 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 174 R C 2.263 178.426 176.300 -0.228 0.000 1.139 174 R CA 1.992 57.716 56.100 -0.626 0.000 0.952 174 R CB -0.502 29.600 30.300 -0.329 0.000 0.854 174 R HN 0.493 nan 8.270 nan 0.000 0.436 175 A N 0.097 122.785 122.820 -0.219 0.000 1.933 175 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 175 A C 2.232 179.783 177.584 -0.055 0.000 1.175 175 A CA 1.548 53.514 52.037 -0.120 0.000 0.628 175 A CB -0.300 18.624 19.000 -0.128 0.000 0.814 175 A HN 0.263 nan 8.150 nan 0.000 0.444 176 V N -0.675 119.205 119.914 -0.056 0.000 2.649 176 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 176 V C 2.618 178.776 176.094 0.107 0.000 1.054 176 V CA 1.787 64.139 62.300 0.086 0.000 1.073 176 V CB -0.649 31.216 31.823 0.069 0.000 0.699 176 V HN 0.450 nan 8.190 nan 0.000 0.463 177 R N 0.652 121.170 120.500 0.031 0.000 2.083 177 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 177 R C 2.226 178.577 176.300 0.085 0.000 1.137 177 R CA 1.884 58.041 56.100 0.095 0.000 0.951 177 R CB -0.748 29.661 30.300 0.181 0.000 0.851 177 R HN 0.632 nan 8.270 nan 0.000 0.434 178 E N -0.411 119.819 120.200 0.049 0.000 2.048 178 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 178 E C 1.997 178.563 176.600 -0.057 0.000 1.021 178 E CA 1.924 58.330 56.400 0.009 0.000 0.825 178 E CB -0.115 29.581 29.700 -0.008 0.000 0.756 178 E HN 0.070 nan 8.360 nan 0.000 0.454 179 R N -0.168 120.254 120.500 -0.129 0.000 2.061 179 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 179 R C 2.144 178.147 176.300 -0.494 0.000 1.140 179 R CA 1.943 57.813 56.100 -0.382 0.000 0.940 179 R CB -0.815 29.094 30.300 -0.651 0.000 0.839 179 R HN 0.202 nan 8.270 nan 0.000 0.429 180 F N -0.294 119.662 119.950 0.011 0.000 2.512 180 F HA 0.306 4.833 4.527 -0.000 0.000 0.296 180 F C 1.333 177.144 175.800 0.019 0.000 1.110 180 F CA 0.804 58.814 58.000 0.016 0.000 1.446 180 F CB 0.303 39.313 39.000 0.018 0.000 1.092 180 F HN 0.459 nan 8.300 nan 0.000 0.554 181 G N 0.232 109.117 108.800 0.142 0.000 2.462 181 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.685 181 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.685 181 G C -0.616 174.345 174.900 0.101 0.000 1.295 181 G CA -0.332 44.827 45.100 0.099 0.000 0.941 181 G HN -0.000 nan 8.290 nan 0.000 0.554 182 D N -0.429 120.016 120.400 0.074 0.000 2.366 182 D HA 0.138 4.778 4.640 -0.000 0.000 0.205 182 D C 1.360 177.692 176.300 0.053 0.000 1.022 182 D CA 0.479 54.518 54.000 0.065 0.000 0.868 182 D CB 0.248 41.076 40.800 0.047 0.000 0.953 182 D HN 0.402 nan 8.370 nan 0.000 0.514 183 D N 0.539 120.970 120.400 0.053 0.000 2.319 183 D HA 0.024 4.663 4.640 -0.000 0.000 0.230 183 D C -0.005 176.319 176.300 0.041 0.000 1.094 183 D CA 0.152 54.177 54.000 0.042 0.000 0.856 183 D CB 1.192 42.014 40.800 0.037 0.000 0.915 183 D HN 0.009 nan 8.370 nan 0.000 0.517 184 V N 1.814 121.758 119.914 0.049 0.000 2.465 184 V HA 0.135 4.254 4.120 -0.000 0.000 0.279 184 V C 0.671 176.774 176.094 0.015 0.000 1.045 184 V CA -0.626 61.697 62.300 0.038 0.000 0.938 184 V CB 1.811 33.669 31.823 0.059 0.000 0.986 184 V HN 0.017 nan 8.190 nan 0.000 0.467 185 L N 6.176 127.396 121.223 -0.006 0.000 2.485 185 L HA 0.237 4.577 4.340 -0.000 0.000 0.279 185 L C -0.387 176.455 176.870 -0.047 0.000 1.124 185 L CA 0.232 55.053 54.840 -0.032 0.000 0.888 185 L CB 0.205 42.234 42.059 -0.049 0.000 1.217 185 L HN 0.418 nan 8.230 nan 0.000 0.464 186 L N 5.083 126.282 121.223 -0.040 0.000 2.408 186 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 186 L C -0.611 176.227 176.870 -0.053 0.000 0.986 186 L CA -0.089 54.724 54.840 -0.043 0.000 0.820 186 L CB 2.048 44.102 42.059 -0.010 0.000 1.303 186 L HN 0.689 nan 8.230 nan 0.000 0.411 187 Q N 3.465 123.225 119.800 -0.067 0.000 2.565 187 Q HA 0.847 5.187 4.340 -0.000 0.000 0.294 187 Q C -1.452 174.535 176.000 -0.022 0.000 1.005 187 Q CA -1.110 54.660 55.803 -0.055 0.000 0.771 187 Q CB 2.292 30.962 28.738 -0.114 0.000 1.486 187 Q HN 0.444 nan 8.270 nan 0.000 0.422 188 V N -2.580 117.342 119.914 0.013 0.000 3.158 188 V HA 0.794 4.914 4.120 -0.000 0.000 0.315 188 V C -1.247 174.910 176.094 0.104 0.000 1.148 188 V CA -0.716 61.612 62.300 0.046 0.000 1.042 188 V CB 1.996 33.833 31.823 0.022 0.000 1.101 188 V HN 0.915 nan 8.190 nan 0.000 0.448 189 D N 0.043 120.526 120.400 0.139 0.000 2.890 189 D HA 0.685 5.325 4.640 -0.000 0.000 0.233 189 D C 0.051 176.473 176.300 0.204 0.000 1.306 189 D CA 0.183 54.296 54.000 0.188 0.000 0.929 189 D CB 2.111 43.046 40.800 0.226 0.000 1.512 189 D HN 0.911 nan 8.370 nan 0.000 0.568 190 A N 3.402 126.363 122.820 0.235 0.000 2.348 190 A HA 0.207 4.527 4.320 -0.000 0.000 0.224 190 A C 0.764 178.496 177.584 0.247 0.000 1.227 190 A CA -0.075 52.147 52.037 0.307 0.000 0.885 190 A CB -0.674 18.632 19.000 0.509 0.000 0.933 190 A HN 0.755 nan 8.150 nan 0.000 0.506 191 N N 0.536 119.380 118.700 0.240 0.000 2.702 191 N HA -0.234 4.506 4.740 -0.000 0.000 0.255 191 N C 0.479 176.103 175.510 0.189 0.000 0.983 191 N CA 1.459 54.664 53.050 0.259 0.000 0.768 191 N CB -1.373 37.382 38.487 0.446 0.000 0.918 191 N HN 1.023 nan 8.380 nan 0.000 0.540 192 T N -6.875 107.775 114.554 0.160 0.000 5.658 192 T HA -0.326 4.024 4.350 -0.000 0.000 0.271 192 T C 1.118 175.883 174.700 0.109 0.000 2.170 192 T CA 1.427 63.600 62.100 0.121 0.000 3.657 192 T CB -1.805 67.089 68.868 0.043 0.000 0.929 192 T HN 0.723 nan 8.240 nan 0.000 1.134 193 A N -0.063 122.833 122.820 0.127 0.000 1.972 193 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 193 A C 0.930 178.382 177.584 -0.220 0.000 1.169 193 A CA 1.347 53.334 52.037 -0.083 0.000 0.635 193 A CB -0.456 18.407 19.000 -0.230 0.000 0.810 193 A HN 0.868 nan 8.150 nan 0.000 0.446 194 Y N -0.573 119.740 120.300 0.021 0.000 2.593 194 Y HA 0.544 5.094 4.550 -0.000 0.000 0.330 194 Y C 0.973 176.857 175.900 -0.026 0.000 1.223 194 Y CA -0.497 57.602 58.100 -0.001 0.000 1.350 194 Y CB 0.427 38.886 38.460 -0.001 0.000 1.499 194 Y HN 0.114 nan 8.280 nan 0.000 0.554 195 T N -2.325 112.332 114.554 0.170 0.000 2.901 195 T HA 0.310 4.660 4.350 -0.000 0.000 0.293 195 T C 0.245 174.964 174.700 0.032 0.000 1.084 195 T CA -0.825 61.308 62.100 0.055 0.000 1.008 195 T CB 1.264 70.150 68.868 0.030 0.000 1.170 195 T HN 0.498 nan 8.240 nan 0.000 0.509 196 L N 1.940 123.153 121.223 -0.017 0.000 2.079 196 L HA 0.172 4.512 4.340 -0.000 0.000 0.210 196 L C 2.412 179.279 176.870 -0.006 0.000 1.081 196 L CA 2.629 57.450 54.840 -0.031 0.000 0.752 196 L CB -1.219 40.815 42.059 -0.041 0.000 0.896 196 L HN 1.006 nan 8.230 nan 0.000 0.433 197 G N -1.636 107.169 108.800 0.008 0.000 2.509 197 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 197 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 197 G C 1.004 175.925 174.900 0.035 0.000 1.124 197 G CA 0.684 45.794 45.100 0.016 0.000 0.776 197 G HN 0.447 nan 8.290 nan 0.000 0.547 198 D N 0.500 120.936 120.400 0.061 0.000 2.339 198 D HA 0.249 4.889 4.640 -0.000 0.000 0.217 198 D C 2.429 178.754 176.300 0.043 0.000 1.050 198 D CA 0.536 54.598 54.000 0.103 0.000 0.856 198 D CB 0.275 41.236 40.800 0.269 0.000 0.922 198 D HN 0.246 nan 8.370 nan 0.000 0.518 199 A N 2.466 125.289 122.820 0.006 0.000 1.881 199 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 199 A C -0.198 177.373 177.584 -0.021 0.000 1.215 199 A CA 1.622 53.645 52.037 -0.024 0.000 0.648 199 A CB -1.639 17.349 19.000 -0.020 0.000 0.832 199 A HN 0.194 nan 8.150 nan 0.000 0.455 200 P HA -0.204 nan 4.420 nan 0.000 0.216 200 P C 1.559 178.862 177.300 0.004 0.000 1.153 200 P CA 1.809 64.910 63.100 0.002 0.000 0.858 200 P CB -0.114 31.592 31.700 0.010 0.000 0.789 201 Q N 0.116 119.925 119.800 0.014 0.000 2.050 201 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 201 Q C 2.086 178.070 176.000 -0.026 0.000 0.980 201 Q CA 1.645 57.462 55.803 0.023 0.000 0.840 201 Q CB -1.314 27.474 28.738 0.084 0.000 0.898 201 Q HN 0.227 nan 8.270 nan 0.000 0.424 202 L N -0.417 120.750 121.223 -0.094 0.000 2.291 202 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 202 L C 2.252 179.083 176.870 -0.065 0.000 1.120 202 L CA 0.665 55.414 54.840 -0.152 0.000 0.799 202 L CB -0.712 41.185 42.059 -0.270 0.000 0.925 202 L HN 0.163 nan 8.230 nan 0.000 0.446 203 A N 0.374 123.172 122.820 -0.036 0.000 1.972 203 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 203 A C 2.415 180.002 177.584 0.005 0.000 1.169 203 A CA 1.164 53.192 52.037 -0.016 0.000 0.635 203 A CB -0.470 18.522 19.000 -0.012 0.000 0.810 203 A HN 0.305 nan 8.150 nan 0.000 0.446 204 R N -0.716 119.797 120.500 0.021 0.000 2.200 204 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 204 R C 1.469 177.863 176.300 0.156 0.000 1.127 204 R CA 1.138 57.278 56.100 0.066 0.000 0.989 204 R CB -0.356 29.986 30.300 0.070 0.000 0.869 204 R HN 0.562 nan 8.270 nan 0.000 0.459 205 L N -0.175 121.133 121.223 0.143 0.000 2.418 205 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 205 L C 1.313 178.310 176.870 0.212 0.000 1.125 205 L CA 0.184 55.199 54.840 0.292 0.000 0.835 205 L CB -0.235 41.903 42.059 0.131 0.000 0.953 205 L HN 0.042 nan 8.230 nan 0.000 0.454 206 D N 0.878 121.311 120.400 0.055 0.000 2.242 206 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 206 D C -0.424 175.829 176.300 -0.079 0.000 1.012 206 D CA 1.785 55.778 54.000 -0.012 0.000 0.875 206 D CB -1.453 39.326 40.800 -0.035 0.000 0.922 206 D HN 0.267 nan 8.370 nan 0.000 0.448 207 P HA -0.140 nan 4.420 nan 0.000 0.216 207 P C 1.475 178.489 177.300 -0.476 0.000 1.150 207 P CA 1.022 63.863 63.100 -0.431 0.000 0.837 207 P CB -0.349 30.930 31.700 -0.702 0.000 0.786 208 F N -0.440 119.494 119.950 -0.026 0.000 2.333 208 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 208 F C 1.839 177.627 175.800 -0.020 0.000 1.083 208 F CA 1.128 59.113 58.000 -0.025 0.000 1.395 208 F CB -1.422 37.559 39.000 -0.031 0.000 1.056 208 F HN 0.032 nan 8.300 nan 0.000 0.529 209 G N 1.190 110.041 108.800 0.086 0.000 2.212 209 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.255 209 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.255 209 G C -0.024 174.910 174.900 0.056 0.000 1.062 209 G CA -0.274 44.855 45.100 0.049 0.000 0.815 209 G HN 0.293 nan 8.290 nan 0.000 0.497 210 L N -0.285 120.978 121.223 0.067 0.000 2.426 210 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 210 L C 2.287 179.164 176.870 0.011 0.000 1.169 210 L CA -0.846 54.015 54.840 0.036 0.000 0.836 210 L CB 0.537 42.617 42.059 0.035 0.000 1.112 210 L HN 0.099 nan 8.230 nan 0.000 0.465 211 L N 3.257 124.471 121.223 -0.014 0.000 2.079 211 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 211 L C 0.196 177.060 176.870 -0.011 0.000 1.081 211 L CA 1.288 56.111 54.840 -0.028 0.000 0.752 211 L CB -0.284 41.727 42.059 -0.081 0.000 0.896 211 L HN 0.613 nan 8.230 nan 0.000 0.433 212 L N -4.135 117.086 121.223 -0.004 0.000 3.075 212 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 212 L C -1.132 175.763 176.870 0.042 0.000 1.006 212 L CA -0.881 53.977 54.840 0.031 0.000 0.972 212 L CB 1.609 43.702 42.059 0.058 0.000 1.515 212 L HN -0.137 nan 8.230 nan 0.000 0.402 213 I N 0.443 121.052 120.570 0.065 0.000 2.439 213 I HA 0.567 4.737 4.170 -0.000 0.000 0.285 213 I C -0.600 175.589 176.117 0.120 0.000 1.021 213 I CA -0.031 61.311 61.300 0.069 0.000 1.091 213 I CB 1.539 39.553 38.000 0.024 0.000 1.242 213 I HN 0.865 nan 8.210 nan 0.000 0.439 214 E N 6.517 126.812 120.200 0.157 0.000 2.283 214 E HA 0.158 4.508 4.350 -0.000 0.000 0.278 214 E C -0.505 176.204 176.600 0.183 0.000 1.027 214 E CA -0.407 56.111 56.400 0.197 0.000 0.843 214 E CB 0.738 30.610 29.700 0.286 0.000 1.062 214 E HN 0.602 nan 8.360 nan 0.000 0.401 215 Q N 2.696 122.592 119.800 0.161 0.000 2.386 215 Q HA -0.175 4.165 4.340 -0.000 0.000 0.371 215 Q C -1.837 174.329 176.000 0.277 0.000 1.309 215 Q CA 0.175 56.100 55.803 0.203 0.000 1.175 215 Q CB -0.591 28.213 28.738 0.111 0.000 1.352 215 Q HN 0.545 nan 8.270 nan 0.000 0.326 216 P HA -0.107 nan 4.420 nan 0.000 0.220 216 P C 0.605 178.021 177.300 0.195 0.000 1.148 216 P CA 1.390 64.607 63.100 0.195 0.000 0.803 216 P CB 0.220 31.936 31.700 0.026 0.000 0.782 217 L N -2.587 118.714 121.223 0.130 0.000 2.230 217 L HA 0.475 4.815 4.340 -0.000 0.000 0.255 217 L C 0.436 177.403 176.870 0.161 0.000 1.039 217 L CA -1.663 53.203 54.840 0.043 0.000 0.846 217 L CB 0.257 42.200 42.059 -0.193 0.000 1.419 217 L HN -0.197 nan 8.230 nan 0.000 0.435 218 E N -0.182 120.068 120.200 0.083 0.000 2.485 218 E HA -0.145 4.205 4.350 -0.000 0.000 0.266 218 E C 0.398 177.050 176.600 0.087 0.000 1.090 218 E CA 0.099 56.535 56.400 0.059 0.000 0.987 218 E CB 0.822 30.530 29.700 0.015 0.000 0.974 218 E HN 0.765 nan 8.360 nan 0.000 0.455 219 E N 1.344 121.542 120.200 -0.003 0.000 2.118 219 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 219 E C 1.204 177.793 176.600 -0.019 0.000 0.992 219 E CA 1.776 58.149 56.400 -0.045 0.000 0.804 219 E CB 0.110 29.747 29.700 -0.105 0.000 0.741 219 E HN 0.636 nan 8.360 nan 0.000 0.458 220 E N 0.243 120.441 120.200 -0.003 0.000 2.442 220 E HA -0.044 4.305 4.350 -0.000 0.000 0.195 220 E C 0.100 176.719 176.600 0.032 0.000 1.030 220 E CA 0.416 56.817 56.400 0.001 0.000 0.869 220 E CB 0.264 29.959 29.700 -0.008 0.000 0.857 220 E HN 0.098 nan 8.360 nan 0.000 0.505 221 D N 0.277 120.724 120.400 0.078 0.000 2.994 221 D HA 0.021 4.661 4.640 -0.000 0.000 0.240 221 D C 0.786 177.227 176.300 0.235 0.000 1.195 221 D CA -0.011 54.054 54.000 0.108 0.000 0.957 221 D CB 0.162 40.992 40.800 0.050 0.000 1.105 221 D HN -0.142 nan 8.370 nan 0.000 0.477 222 V N 1.049 121.048 119.914 0.140 0.000 2.233 222 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 222 V C 2.581 178.751 176.094 0.126 0.000 1.050 222 V CA 1.367 63.740 62.300 0.122 0.000 1.010 222 V CB -0.572 31.265 31.823 0.022 0.000 0.637 222 V HN 0.497 nan 8.190 nan 0.000 0.444 223 L N 0.561 121.824 121.223 0.066 0.000 2.043 223 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 223 L C 2.715 179.609 176.870 0.040 0.000 1.075 223 L CA 1.883 56.748 54.840 0.042 0.000 0.752 223 L CB -1.440 40.631 42.059 0.020 0.000 0.891 223 L HN 0.516 nan 8.230 nan 0.000 0.432 224 G N -0.963 107.853 108.800 0.028 0.000 2.476 224 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 224 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 224 G C 1.187 176.047 174.900 -0.067 0.000 1.164 224 G CA 1.072 46.150 45.100 -0.037 0.000 0.768 224 G HN 0.419 nan 8.290 nan 0.000 0.560 225 H N 0.557 119.626 119.070 -0.002 0.000 2.353 225 H HA 0.125 4.681 4.556 -0.000 0.000 0.300 225 H C 2.869 178.195 175.328 -0.004 0.000 1.090 225 H CA 1.486 57.533 56.048 -0.001 0.000 1.327 225 H CB -0.046 29.714 29.762 -0.004 0.000 1.383 225 H HN 0.415 nan 8.280 nan 0.000 0.508 226 A N 0.603 123.495 122.820 0.120 0.000 1.902 226 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 226 A C 2.224 179.828 177.584 0.033 0.000 1.181 226 A CA 1.850 53.923 52.037 0.060 0.000 0.623 226 A CB -0.346 18.677 19.000 0.038 0.000 0.818 226 A HN 0.405 nan 8.150 nan 0.000 0.443 227 E N -0.142 120.070 120.200 0.020 0.000 2.031 227 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 227 E C 1.810 178.407 176.600 -0.004 0.000 0.994 227 E CA 1.349 57.751 56.400 0.002 0.000 0.800 227 E CB -0.502 29.194 29.700 -0.007 0.000 0.752 227 E HN 0.356 nan 8.360 nan 0.000 0.447 228 L N 0.751 121.964 121.223 -0.016 0.000 2.021 228 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 228 L C 2.239 179.108 176.870 -0.002 0.000 1.074 228 L CA 2.597 57.421 54.840 -0.027 0.000 0.760 228 L CB -1.425 40.591 42.059 -0.072 0.000 0.889 228 L HN 0.205 nan 8.230 nan 0.000 0.433 229 A N -0.663 122.171 122.820 0.023 0.000 1.948 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 229 A C 2.454 180.045 177.584 0.012 0.000 1.177 229 A CA 2.059 54.112 52.037 0.026 0.000 0.636 229 A CB -0.610 18.411 19.000 0.036 0.000 0.815 229 A HN 0.553 nan 8.150 nan 0.000 0.449 230 R N -0.935 119.570 120.500 0.008 0.000 2.096 230 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 230 R C 2.233 178.532 176.300 -0.002 0.000 1.127 230 R CA 1.619 57.721 56.100 0.003 0.000 0.968 230 R CB -0.180 30.121 30.300 0.002 0.000 0.861 230 R HN 0.531 nan 8.270 nan 0.000 0.440 231 R N 0.122 120.619 120.500 -0.006 0.000 2.276 231 R HA 0.152 4.492 4.340 -0.000 0.000 0.196 231 R C 0.670 176.963 176.300 -0.012 0.000 0.961 231 R CA 0.415 56.510 56.100 -0.010 0.000 1.024 231 R CB 0.084 30.377 30.300 -0.012 0.000 0.940 231 R HN 0.259 nan 8.270 nan 0.000 0.480 232 I N -3.676 116.888 120.570 -0.010 0.000 2.828 232 I HA 0.253 4.423 4.170 -0.000 0.000 0.302 232 I C 0.395 176.509 176.117 -0.004 0.000 1.101 232 I CA -0.995 60.298 61.300 -0.011 0.000 1.031 232 I CB 2.337 40.326 38.000 -0.018 0.000 1.231 232 I HN -0.239 nan 8.210 nan 0.000 0.427 233 Q N 1.221 121.018 119.800 -0.006 0.000 2.311 233 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 233 Q C 0.006 176.009 176.000 0.004 0.000 0.954 233 Q CA 0.774 56.575 55.803 -0.004 0.000 0.885 233 Q CB 0.207 28.938 28.738 -0.011 0.000 0.963 233 Q HN 0.784 nan 8.270 nan 0.000 0.471 234 T N 3.229 117.788 114.554 0.007 0.000 2.814 234 T HA 0.173 4.523 4.350 -0.000 0.000 0.297 234 T C -2.441 172.272 174.700 0.022 0.000 0.956 234 T CA -1.236 60.873 62.100 0.015 0.000 1.123 234 T CB 0.879 69.758 68.868 0.018 0.000 0.902 234 T HN -0.041 nan 8.240 nan 0.000 0.528 235 P HA 0.135 nan 4.420 nan 0.000 0.267 235 P C -0.229 177.102 177.300 0.052 0.000 1.209 235 P CA -0.504 62.617 63.100 0.035 0.000 0.763 235 P CB 0.226 31.946 31.700 0.033 0.000 0.816 236 I N 3.833 124.437 120.570 0.058 0.000 2.588 236 I HA 0.028 4.198 4.170 -0.000 0.000 0.283 236 I C 0.709 176.871 176.117 0.074 0.000 1.119 236 I CA -0.781 60.567 61.300 0.080 0.000 1.419 236 I CB -0.341 37.719 38.000 0.101 0.000 1.394 236 I HN 0.382 nan 8.210 nan 0.000 0.562 237 C N 7.778 127.135 119.300 0.095 0.000 2.441 237 C HA 0.655 5.115 4.460 -0.000 0.000 0.318 237 C C -0.379 174.637 174.990 0.044 0.000 1.222 237 C CA -0.712 58.376 59.018 0.115 0.000 1.474 237 C CB 0.138 28.027 27.740 0.249 0.000 2.125 237 C HN 0.668 nan 8.230 nan 0.000 0.479 238 L N 5.142 126.343 121.223 -0.035 0.000 2.325 238 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 238 L C 0.260 177.072 176.870 -0.097 0.000 1.023 238 L CA -0.076 54.691 54.840 -0.122 0.000 0.811 238 L CB 1.821 43.752 42.059 -0.212 0.000 1.249 238 L HN 0.789 nan 8.230 nan 0.000 0.431 239 D N 0.523 120.874 120.400 -0.082 0.000 3.074 239 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 239 D C 1.365 177.622 176.300 -0.072 0.000 1.553 239 D CA 0.334 54.299 54.000 -0.058 0.000 1.347 239 D CB 0.313 41.137 40.800 0.039 0.000 1.021 239 D HN 0.500 nan 8.370 nan 0.000 0.260 240 E N 0.447 120.574 120.200 -0.122 0.000 2.086 240 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 240 E C 2.140 178.648 176.600 -0.154 0.000 1.012 240 E CA 1.883 58.140 56.400 -0.237 0.000 0.812 240 E CB -0.210 29.276 29.700 -0.357 0.000 0.743 240 E HN 0.107 nan 8.360 nan 0.000 0.453 241 S N -0.107 115.507 115.700 -0.143 0.000 2.399 241 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 241 S C 0.727 175.262 174.600 -0.108 0.000 1.022 241 S CA 0.439 58.562 58.200 -0.128 0.000 0.983 241 S CB -0.030 63.069 63.200 -0.170 0.000 0.803 241 S HN 0.161 nan 8.310 nan 0.000 0.480 242 I N 3.454 123.959 120.570 -0.107 0.000 2.352 242 I HA 0.041 4.210 4.170 -0.000 0.000 0.303 242 I C 1.175 177.253 176.117 -0.066 0.000 1.194 242 I CA 0.074 61.319 61.300 -0.092 0.000 1.518 242 I CB -0.632 37.305 38.000 -0.105 0.000 1.489 242 I HN 0.093 nan 8.210 nan 0.000 0.702 243 V N 2.461 122.341 119.914 -0.057 0.000 3.649 243 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 243 V C 0.682 176.755 176.094 -0.034 0.000 1.281 243 V CA 0.443 62.719 62.300 -0.040 0.000 1.143 243 V CB -0.696 31.104 31.823 -0.038 0.000 0.892 243 V HN 0.712 nan 8.190 nan 0.000 0.441 244 S N -2.139 113.537 115.700 -0.040 0.000 2.643 244 S HA 0.756 5.226 4.470 -0.000 0.000 0.266 244 S C 0.542 175.120 174.600 -0.036 0.000 1.130 244 S CA -0.070 58.111 58.200 -0.031 0.000 0.817 244 S CB 0.987 64.173 63.200 -0.023 0.000 1.107 244 S HN 0.912 nan 8.310 nan 0.000 0.471 245 A N 1.232 124.039 122.820 -0.023 0.000 1.898 245 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 245 A C 2.116 179.683 177.584 -0.028 0.000 1.181 245 A CA 1.795 53.820 52.037 -0.021 0.000 0.620 245 A CB -0.960 18.040 19.000 -0.000 0.000 0.819 245 A HN 0.925 nan 8.150 nan 0.000 0.442 246 R N -0.097 120.390 120.500 -0.022 0.000 2.091 246 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 246 R C 2.185 178.459 176.300 -0.043 0.000 1.136 246 R CA 1.732 57.816 56.100 -0.026 0.000 0.959 246 R CB -0.512 29.777 30.300 -0.018 0.000 0.856 246 R HN 0.375 nan 8.270 nan 0.000 0.437 247 A N 0.842 123.634 122.820 -0.046 0.000 1.902 247 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 247 A C 2.442 179.979 177.584 -0.079 0.000 1.181 247 A CA 1.716 53.718 52.037 -0.058 0.000 0.623 247 A CB -0.901 18.065 19.000 -0.057 0.000 0.818 247 A HN 0.594 nan 8.150 nan 0.000 0.443 248 A N -0.080 122.690 122.820 -0.084 0.000 1.877 248 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 248 A C 2.542 180.036 177.584 -0.150 0.000 1.186 248 A CA 2.242 54.214 52.037 -0.109 0.000 0.620 248 A CB -1.166 17.776 19.000 -0.097 0.000 0.822 248 A HN 1.114 nan 8.150 nan 0.000 0.443 249 A N 0.284 123.018 122.820 -0.142 0.000 1.873 249 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 249 A C 1.814 179.283 177.584 -0.191 0.000 1.193 249 A CA 2.171 54.084 52.037 -0.207 0.000 0.629 249 A CB -0.854 18.093 19.000 -0.089 0.000 0.826 249 A HN 0.485 nan 8.150 nan 0.000 0.447 250 D N -0.106 120.228 120.400 -0.111 0.000 2.106 250 D HA -0.112 4.528 4.640 -0.000 0.000 0.191 250 D C 2.250 178.497 176.300 -0.089 0.000 0.997 250 D CA 1.831 55.782 54.000 -0.082 0.000 0.834 250 D CB -0.616 40.150 40.800 -0.057 0.000 0.956 250 D HN 0.443 nan 8.370 nan 0.000 0.448 251 A N 0.461 123.223 122.820 -0.097 0.000 1.972 251 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 251 A C 2.407 179.931 177.584 -0.099 0.000 1.169 251 A CA 0.886 52.869 52.037 -0.090 0.000 0.635 251 A CB -0.635 18.303 19.000 -0.105 0.000 0.810 251 A HN 0.208 nan 8.150 nan 0.000 0.446 252 I N -0.643 119.837 120.570 -0.149 0.000 2.133 252 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 252 I C 2.391 178.431 176.117 -0.128 0.000 1.074 252 I CA 1.474 62.672 61.300 -0.169 0.000 1.342 252 I CB -0.329 37.476 38.000 -0.326 0.000 1.053 252 I HN 0.261 nan 8.210 nan 0.000 0.404 253 K N 0.643 120.953 120.400 -0.149 0.000 2.218 253 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 253 K C 1.755 178.332 176.600 -0.038 0.000 1.046 253 K CA 1.275 57.519 56.287 -0.072 0.000 0.933 253 K CB -0.178 32.286 32.500 -0.061 0.000 0.728 253 K HN 0.360 nan 8.250 nan 0.000 0.454 254 L N -0.264 120.933 121.223 -0.043 0.000 2.592 254 L HA 0.112 4.452 4.340 -0.000 0.000 0.227 254 L C 0.889 177.752 176.870 -0.012 0.000 1.127 254 L CA 0.055 54.883 54.840 -0.021 0.000 0.884 254 L CB 0.150 42.198 42.059 -0.019 0.000 1.065 254 L HN 0.326 nan 8.230 nan 0.000 0.457 255 G N 0.488 109.277 108.800 -0.019 0.000 2.249 255 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 255 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 255 G C 0.792 175.694 174.900 0.003 0.000 1.036 255 G CA 0.437 45.532 45.100 -0.007 0.000 0.824 255 G HN 0.483 nan 8.290 nan 0.000 0.504 256 A N -1.505 121.311 122.820 -0.006 0.000 2.275 256 A HA 0.685 5.005 4.320 -0.000 0.000 0.212 256 A C 0.918 178.500 177.584 -0.003 0.000 1.201 256 A CA 1.204 53.252 52.037 0.017 0.000 0.843 256 A CB 0.658 19.665 19.000 0.011 0.000 0.873 256 A HN 1.805 nan 8.150 nan 0.000 0.492 257 V N -1.183 118.717 119.914 -0.024 0.000 3.000 257 V HA 0.330 4.450 4.120 -0.000 0.000 0.300 257 V C -0.526 175.559 176.094 -0.016 0.000 1.251 257 V CA -0.405 61.877 62.300 -0.030 0.000 0.972 257 V CB 1.971 33.749 31.823 -0.074 0.000 1.065 257 V HN 0.426 nan 8.190 nan 0.000 0.431 258 Q N 4.168 123.973 119.800 0.008 0.000 2.353 258 Q HA 0.512 4.852 4.340 -0.000 0.000 0.240 258 Q C -0.431 175.585 176.000 0.026 0.000 0.868 258 Q CA 0.475 56.287 55.803 0.016 0.000 0.944 258 Q CB 1.579 30.332 28.738 0.025 0.000 1.104 258 Q HN 0.711 nan 8.270 nan 0.000 0.531 259 I N 0.470 121.068 120.570 0.047 0.000 2.607 259 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 259 I C -1.160 174.999 176.117 0.070 0.000 1.129 259 I CA -0.878 60.475 61.300 0.089 0.000 1.042 259 I CB 2.741 40.846 38.000 0.176 0.000 1.242 259 I HN -0.266 nan 8.210 nan 0.000 0.421 260 V N 5.094 125.010 119.914 0.003 0.000 2.513 260 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 260 V C -0.221 175.686 176.094 -0.311 0.000 1.035 260 V CA -0.717 61.518 62.300 -0.108 0.000 0.889 260 V CB 2.017 33.759 31.823 -0.134 0.000 0.988 260 V HN 0.725 nan 8.190 nan 0.000 0.440 261 N N 5.383 123.817 118.700 -0.442 0.000 2.419 261 N HA 0.340 5.080 4.740 -0.000 0.000 0.264 261 N C -0.808 174.396 175.510 -0.510 0.000 1.031 261 N CA -0.247 52.258 53.050 -0.907 0.000 0.951 261 N CB 0.930 38.863 38.487 -0.923 0.000 1.101 261 N HN 0.596 nan 8.380 nan 0.000 0.488 262 I N 2.867 123.180 120.570 -0.428 0.000 2.325 262 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 262 I C 0.481 176.514 176.117 -0.141 0.000 1.019 262 I CA -0.375 60.820 61.300 -0.175 0.000 1.302 262 I CB 0.836 38.828 38.000 -0.014 0.000 1.401 262 I HN 0.266 nan 8.210 nan 0.000 0.485 263 K N 8.094 128.417 120.400 -0.128 0.000 2.572 263 K HA 0.306 4.626 4.320 -0.000 0.000 0.244 263 K C -1.911 174.592 176.600 -0.161 0.000 0.965 263 K CA -1.587 54.624 56.287 -0.126 0.000 0.943 263 K CB 1.929 34.377 32.500 -0.088 0.000 1.154 263 K HN 0.195 nan 8.250 nan 0.000 0.447 264 P HA -0.231 nan 4.420 nan 0.000 0.216 264 P C 1.165 178.283 177.300 -0.304 0.000 1.154 264 P CA 1.356 64.175 63.100 -0.469 0.000 0.865 264 P CB 0.324 31.277 31.700 -1.246 0.000 0.789 265 G N -0.519 108.157 108.800 -0.207 0.000 2.394 265 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 265 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 265 G C 1.774 176.643 174.900 -0.051 0.000 1.165 265 G CA 0.432 45.475 45.100 -0.095 0.000 0.784 265 G HN 0.196 nan 8.290 nan 0.000 0.535 266 R N 0.397 120.869 120.500 -0.046 0.000 2.103 266 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 266 R C 2.580 178.877 176.300 -0.004 0.000 1.142 266 R CA 2.001 58.111 56.100 0.016 0.000 0.960 266 R CB -0.329 30.008 30.300 0.060 0.000 0.858 266 R HN 0.418 nan 8.270 nan 0.000 0.439 267 V N -3.197 116.694 119.914 -0.038 0.000 3.623 267 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 267 V C 0.921 177.000 176.094 -0.025 0.000 1.248 267 V CA 0.779 63.057 62.300 -0.037 0.000 1.156 267 V CB 0.177 31.970 31.823 -0.050 0.000 0.870 267 V HN 0.473 nan 8.190 nan 0.000 0.453 268 G N -1.256 107.531 108.800 -0.021 0.000 2.140 268 G HA2 0.344 4.304 3.960 -0.000 0.000 0.211 268 G HA3 0.344 4.304 3.960 -0.000 0.000 0.211 268 G C 0.705 175.612 174.900 0.012 0.000 1.013 268 G CA -0.141 44.964 45.100 0.008 0.000 0.705 268 G HN 2.355 nan 8.290 nan 0.000 0.508 269 G N -2.625 106.155 108.800 -0.033 0.000 2.335 269 G HA2 0.341 4.301 3.960 -0.000 0.000 0.592 269 G HA3 0.341 4.301 3.960 -0.000 0.000 0.592 269 G C 0.079 174.940 174.900 -0.065 0.000 1.442 269 G CA 0.214 45.320 45.100 0.010 0.000 0.976 269 G HN 0.618 nan 8.290 nan 0.000 0.652 270 Y N 0.382 120.704 120.300 0.037 0.000 2.274 270 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 270 Y C 2.966 178.856 175.900 -0.016 0.000 1.145 270 Y CA 1.973 60.082 58.100 0.015 0.000 1.203 270 Y CB -0.161 38.296 38.460 -0.004 0.000 0.984 270 Y HN 0.466 nan 8.280 nan 0.000 0.533 271 L N -0.642 120.642 121.223 0.101 0.000 1.976 271 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 271 L C 2.481 179.373 176.870 0.036 0.000 1.071 271 L CA 1.752 56.619 54.840 0.045 0.000 0.746 271 L CB -0.673 41.402 42.059 0.026 0.000 0.890 271 L HN 0.098 nan 8.230 nan 0.000 0.432 272 E N 0.709 120.924 120.200 0.024 0.000 2.097 272 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 272 E C 2.089 178.700 176.600 0.018 0.000 1.000 272 E CA 1.669 58.078 56.400 0.015 0.000 0.804 272 E CB -0.202 29.498 29.700 0.001 0.000 0.740 272 E HN 0.380 nan 8.360 nan 0.000 0.454 273 A N 1.178 123.999 122.820 0.001 0.000 1.903 273 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 273 A C 2.313 179.955 177.584 0.096 0.000 1.191 273 A CA 2.073 54.119 52.037 0.014 0.000 0.638 273 A CB -0.761 18.210 19.000 -0.049 0.000 0.823 273 A HN 0.271 nan 8.150 nan 0.000 0.451 274 R N -0.329 120.229 120.500 0.096 0.000 2.073 274 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 274 R C 2.419 178.811 176.300 0.153 0.000 1.134 274 R CA 1.695 57.867 56.100 0.118 0.000 0.952 274 R CB -0.370 29.968 30.300 0.064 0.000 0.850 274 R HN 0.603 nan 8.270 nan 0.000 0.433 275 R N -0.077 120.479 120.500 0.094 0.000 2.096 275 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 275 R C 2.318 178.661 176.300 0.073 0.000 1.139 275 R CA 1.818 57.965 56.100 0.078 0.000 0.952 275 R CB -0.568 29.759 30.300 0.045 0.000 0.854 275 R HN 0.134 nan 8.270 nan 0.000 0.436 276 V N 0.931 120.879 119.914 0.056 0.000 2.392 276 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 276 V C 2.509 178.613 176.094 0.016 0.000 1.059 276 V CA 2.028 64.338 62.300 0.018 0.000 1.051 276 V CB -0.981 30.838 31.823 -0.007 0.000 0.658 276 V HN 0.475 nan 8.190 nan 0.000 0.455 277 H N 0.662 119.708 119.070 -0.040 0.000 2.290 277 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 277 H C 2.061 177.363 175.328 -0.043 0.000 1.087 277 H CA 2.267 58.263 56.048 -0.087 0.000 1.291 277 H CB -0.126 29.645 29.762 0.015 0.000 1.369 277 H HN 0.397 nan 8.280 nan 0.000 0.492 278 D N 0.581 121.013 120.400 0.055 0.000 2.092 278 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 278 D C 2.623 178.900 176.300 -0.037 0.000 0.994 278 D CA 1.219 55.225 54.000 0.009 0.000 0.828 278 D CB -0.538 40.326 40.800 0.107 0.000 0.963 278 D HN 0.218 nan 8.370 nan 0.000 0.450 279 V N 0.716 120.636 119.914 0.009 0.000 2.252 279 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 279 V C 2.748 178.890 176.094 0.080 0.000 1.056 279 V CA 1.612 63.950 62.300 0.063 0.000 1.022 279 V CB -0.521 31.331 31.823 0.048 0.000 0.641 279 V HN 0.317 nan 8.190 nan 0.000 0.445 280 C N -0.181 119.100 119.300 -0.032 0.000 2.413 280 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 280 C C 3.061 178.009 174.990 -0.071 0.000 1.248 280 C CA 0.816 59.797 59.018 -0.063 0.000 1.742 280 C CB -1.425 26.228 27.740 -0.145 0.000 2.017 280 C HN 0.666 nan 8.230 nan 0.000 0.481 281 A N 0.537 123.251 122.820 -0.177 0.000 1.883 281 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 281 A C 2.364 179.896 177.584 -0.087 0.000 1.186 281 A CA 2.152 54.081 52.037 -0.180 0.000 0.624 281 A CB -1.017 17.805 19.000 -0.297 0.000 0.822 281 A HN 0.615 nan 8.150 nan 0.000 0.444 282 A N -1.833 120.944 122.820 -0.073 0.000 2.076 282 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 282 A C 1.775 179.247 177.584 -0.185 0.000 1.160 282 A CA 1.439 53.406 52.037 -0.117 0.000 0.653 282 A CB -0.727 18.187 19.000 -0.143 0.000 0.801 282 A HN 0.694 nan 8.150 nan 0.000 0.455 283 H N -1.456 117.579 119.070 -0.058 0.000 2.549 283 H HA 0.250 4.806 4.556 -0.000 0.000 0.279 283 H C 1.475 176.776 175.328 -0.044 0.000 1.018 283 H CA 0.429 56.450 56.048 -0.045 0.000 1.175 283 H CB 0.120 29.855 29.762 -0.045 0.000 1.485 283 H HN 0.593 nan 8.280 nan 0.000 0.543 284 G N 1.902 110.720 108.800 0.029 0.000 2.249 284 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 284 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 284 G C 0.004 174.909 174.900 0.008 0.000 1.036 284 G CA -0.013 45.090 45.100 0.006 0.000 0.824 284 G HN 0.212 nan 8.290 nan 0.000 0.504 285 I N 1.240 121.809 120.570 -0.001 0.000 2.307 285 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 285 I C -1.915 174.175 176.117 -0.045 0.000 1.021 285 I CA -3.124 58.166 61.300 -0.016 0.000 1.224 285 I CB 1.026 39.010 38.000 -0.028 0.000 1.376 285 I HN -0.119 nan 8.210 nan 0.000 0.470 286 P HA 0.148 nan 4.420 nan 0.000 0.269 286 P C -0.371 176.917 177.300 -0.020 0.000 1.209 286 P CA -0.002 63.089 63.100 -0.014 0.000 0.776 286 P CB 0.815 32.540 31.700 0.041 0.000 0.876 287 V N 0.019 119.876 119.914 -0.095 0.000 3.046 287 V HA 0.914 5.034 4.120 -0.000 0.000 0.316 287 V C -1.357 174.729 176.094 -0.013 0.000 1.104 287 V CA -0.853 61.339 62.300 -0.180 0.000 1.006 287 V CB 2.483 34.027 31.823 -0.464 0.000 1.058 287 V HN 0.786 nan 8.190 nan 0.000 0.440 288 W N 0.434 121.673 121.300 -0.102 0.000 3.167 288 W HA 0.640 5.300 4.660 -0.000 0.000 0.324 288 W C -1.453 175.251 176.519 0.309 0.000 1.230 288 W CA -1.379 56.066 57.345 0.166 0.000 1.184 288 W CB 0.982 30.519 29.460 0.127 0.000 1.414 288 W HN 0.873 nan 8.180 nan 0.000 0.551 289 C N 2.976 122.669 119.300 0.654 0.000 2.482 289 C HA 0.683 5.143 4.460 -0.000 0.000 0.378 289 C C 1.142 176.257 174.990 0.208 0.000 1.284 289 C CA 0.735 59.957 59.018 0.340 0.000 1.826 289 C CB -0.739 27.123 27.740 0.203 0.000 2.473 289 C HN 0.780 nan 8.230 nan 0.000 0.562 290 G N 3.955 112.705 108.800 -0.082 0.000 2.425 290 G HA2 0.607 4.567 3.960 -0.000 0.000 0.302 290 G HA3 0.607 4.567 3.960 -0.000 0.000 0.302 290 G C -0.117 174.791 174.900 0.013 0.000 1.159 290 G CA -0.092 44.952 45.100 -0.094 0.000 0.865 290 G HN 1.166 nan 8.290 nan 0.000 0.515 291 G N 0.147 108.980 108.800 0.054 0.000 2.495 291 G HA2 0.477 4.437 3.960 -0.000 0.000 0.318 291 G HA3 0.477 4.437 3.960 -0.000 0.000 0.318 291 G C 0.033 174.893 174.900 -0.066 0.000 1.257 291 G CA -0.635 44.464 45.100 -0.002 0.000 0.962 291 G HN 0.387 nan 8.290 nan 0.000 0.483 292 M N 2.211 121.734 119.600 -0.128 0.000 2.685 292 M HA 0.314 4.794 4.480 -0.000 0.000 0.355 292 M C 0.734 176.885 176.300 -0.248 0.000 1.197 292 M CA -0.713 54.479 55.300 -0.180 0.000 0.947 292 M CB -0.911 31.583 32.600 -0.177 0.000 1.346 292 M HN 0.615 nan 8.290 nan 0.000 0.516 293 I N 1.100 121.422 120.570 -0.414 0.000 6.992 293 I HA -0.341 3.829 4.170 -0.000 0.000 0.126 293 I C -0.257 175.663 176.117 -0.329 0.000 1.809 293 I CA 0.483 61.330 61.300 -0.756 0.000 2.121 293 I CB -1.427 36.037 38.000 -0.894 0.000 3.531 293 I HN 0.348 nan 8.210 nan 0.000 0.194 294 E N 0.803 120.908 120.200 -0.158 0.000 2.267 294 E HA 0.580 4.929 4.350 -0.000 0.000 0.258 294 E C 0.839 177.527 176.600 0.146 0.000 1.074 294 E CA -0.211 56.193 56.400 0.007 0.000 0.915 294 E CB 0.648 30.346 29.700 -0.003 0.000 1.186 294 E HN 0.419 nan 8.360 nan 0.000 0.439 295 T N -2.555 112.075 114.554 0.127 0.000 2.729 295 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 295 T C 1.350 176.120 174.700 0.117 0.000 1.013 295 T CA -0.255 61.926 62.100 0.135 0.000 0.957 295 T CB 0.595 69.457 68.868 -0.010 0.000 1.130 295 T HN 0.515 nan 8.240 nan 0.000 0.526 296 G N -0.541 108.340 108.800 0.135 0.000 2.535 296 G HA2 0.004 3.964 3.960 -0.000 0.000 0.218 296 G HA3 0.004 3.964 3.960 -0.000 0.000 0.218 296 G C 1.366 176.357 174.900 0.152 0.000 1.122 296 G CA 0.351 45.593 45.100 0.237 0.000 0.769 296 G HN 0.647 nan 8.290 nan 0.000 0.549 297 L N 0.190 121.419 121.223 0.010 0.000 2.095 297 L HA 0.099 4.439 4.340 -0.000 0.000 0.204 297 L C 3.047 179.894 176.870 -0.038 0.000 1.080 297 L CA 1.258 56.067 54.840 -0.053 0.000 0.759 297 L CB -0.801 41.191 42.059 -0.112 0.000 0.914 297 L HN 0.304 nan 8.230 nan 0.000 0.439 298 G N -0.169 108.634 108.800 0.005 0.000 2.396 298 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 298 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 298 G C 1.735 176.638 174.900 0.004 0.000 1.166 298 G CA 0.389 45.521 45.100 0.052 0.000 0.793 298 G HN 0.192 nan 8.290 nan 0.000 0.533 299 R N 0.615 121.078 120.500 -0.061 0.000 2.103 299 R HA -0.055 4.285 4.340 -0.000 0.000 0.242 299 R C 2.728 178.780 176.300 -0.412 0.000 1.142 299 R CA 1.798 57.754 56.100 -0.241 0.000 0.960 299 R CB -0.363 29.782 30.300 -0.258 0.000 0.858 299 R HN 0.281 nan 8.270 nan 0.000 0.439 300 A N 0.289 122.988 122.820 -0.201 0.000 1.898 300 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 300 A C 2.353 179.869 177.584 -0.114 0.000 1.181 300 A CA 1.502 53.509 52.037 -0.050 0.000 0.620 300 A CB -0.830 18.264 19.000 0.157 0.000 0.819 300 A HN 0.534 nan 8.150 nan 0.000 0.442 301 A N 0.402 123.113 122.820 -0.182 0.000 1.898 301 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 301 A C 1.908 179.531 177.584 0.065 0.000 1.181 301 A CA 1.827 53.751 52.037 -0.188 0.000 0.620 301 A CB -0.684 17.973 19.000 -0.570 0.000 0.819 301 A HN 0.532 nan 8.150 nan 0.000 0.442 302 N N 0.415 119.186 118.700 0.119 0.000 2.036 302 N HA -0.155 4.585 4.740 -0.000 0.000 0.195 302 N C 1.660 177.143 175.510 -0.045 0.000 1.037 302 N CA 1.720 54.835 53.050 0.108 0.000 0.855 302 N CB -0.922 37.584 38.487 0.031 0.000 1.033 302 N HN 0.226 nan 8.380 nan 0.000 0.423 303 V N 1.392 121.233 119.914 -0.122 0.000 2.380 303 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 303 V C 2.329 178.374 176.094 -0.080 0.000 1.063 303 V CA 1.929 64.151 62.300 -0.130 0.000 1.055 303 V CB -1.024 30.695 31.823 -0.174 0.000 0.657 303 V HN 0.372 nan 8.190 nan 0.000 0.455 304 A N -0.408 122.395 122.820 -0.028 0.000 1.855 304 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 304 A C 2.133 179.665 177.584 -0.087 0.000 1.191 304 A CA 1.876 53.913 52.037 -0.000 0.000 0.613 304 A CB -0.647 18.413 19.000 0.099 0.000 0.829 304 A HN 0.405 nan 8.150 nan 0.000 0.442 305 L N 0.206 121.387 121.223 -0.071 0.000 1.965 305 L HA -0.228 4.111 4.340 -0.000 0.000 0.226 305 L C 2.648 179.067 176.870 -0.752 0.000 1.083 305 L CA 2.656 57.370 54.840 -0.210 0.000 0.790 305 L CB -0.980 41.072 42.059 -0.012 0.000 0.898 305 L HN 0.396 nan 8.230 nan 0.000 0.439 306 A N -1.484 120.853 122.820 -0.805 0.000 2.255 306 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 306 A C 2.156 179.390 177.584 -0.583 0.000 1.175 306 A CA 1.776 53.193 52.037 -1.033 0.000 0.682 306 A CB -1.055 17.720 19.000 -0.375 0.000 0.784 306 A HN 0.721 nan 8.150 nan 0.000 0.482 307 S N -1.668 113.821 115.700 -0.352 0.000 2.577 307 S HA 0.400 4.870 4.470 -0.000 0.000 0.219 307 S C 0.152 174.742 174.600 -0.017 0.000 0.962 307 S CA -0.511 57.631 58.200 -0.098 0.000 0.921 307 S CB -0.358 62.822 63.200 -0.034 0.000 0.789 307 S HN 0.127 nan 8.310 nan 0.000 0.497 308 L N 2.792 123.975 121.223 -0.067 0.000 2.397 308 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 308 L C -1.261 175.874 176.870 0.442 0.000 1.148 308 L CA -1.792 53.119 54.840 0.119 0.000 0.825 308 L CB 0.243 42.242 42.059 -0.101 0.000 1.117 308 L HN -0.009 nan 8.230 nan 0.000 0.456 309 P HA -0.235 nan 4.420 nan 0.000 0.217 309 P C 0.996 178.511 177.300 0.359 0.000 1.158 309 P CA 1.441 64.741 63.100 0.333 0.000 0.887 309 P CB 0.192 32.043 31.700 0.252 0.000 0.792 310 N N -1.624 117.387 118.700 0.520 0.000 2.521 310 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 310 N C -0.109 175.417 175.510 0.027 0.000 1.146 310 N CA 0.005 53.101 53.050 0.077 0.000 0.893 310 N CB -0.834 37.400 38.487 -0.422 0.000 0.975 310 N HN -0.018 nan 8.380 nan 0.000 0.451 311 F N 0.515 120.614 119.950 0.248 0.000 2.659 311 F HA 0.119 4.646 4.527 -0.000 0.000 0.360 311 F C 1.587 177.482 175.800 0.159 0.000 1.218 311 F CA -0.077 58.047 58.000 0.207 0.000 1.317 311 F CB -0.394 38.716 39.000 0.183 0.000 1.697 311 F HN 0.028 nan 8.300 nan 0.000 0.637 312 T N -1.516 113.159 114.554 0.201 0.000 3.148 312 T HA 0.219 4.569 4.350 -0.000 0.000 0.253 312 T C 0.462 175.241 174.700 0.132 0.000 1.134 312 T CA 0.325 62.516 62.100 0.151 0.000 1.051 312 T CB -0.118 68.806 68.868 0.093 0.000 0.959 312 T HN 0.218 nan 8.240 nan 0.000 0.525 313 L N 1.484 122.815 121.223 0.181 0.000 2.362 313 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 313 L C -2.566 174.381 176.870 0.129 0.000 1.002 313 L CA -2.972 51.925 54.840 0.096 0.000 0.818 313 L CB 2.293 44.352 42.059 0.000 0.000 1.298 313 L HN -0.126 nan 8.230 nan 0.000 0.420 314 P HA 0.054 nan 4.420 nan 0.000 0.264 314 P C -0.132 177.205 177.300 0.061 0.000 1.193 314 P CA 0.032 63.138 63.100 0.010 0.000 0.763 314 P CB 0.585 32.249 31.700 -0.060 0.000 0.810 315 G N 1.528 110.444 108.800 0.193 0.000 2.531 315 G HA2 0.181 4.141 3.960 -0.000 0.000 0.313 315 G HA3 0.181 4.141 3.960 -0.000 0.000 0.313 315 G C -0.295 174.745 174.900 0.233 0.000 1.238 315 G CA -0.485 44.851 45.100 0.392 0.000 0.994 315 G HN 0.306 nan 8.290 nan 0.000 0.493 316 D N 0.733 121.346 120.400 0.355 0.000 2.977 316 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 316 D C 0.963 177.329 176.300 0.110 0.000 1.206 316 D CA 0.261 54.383 54.000 0.203 0.000 0.902 316 D CB -0.261 40.705 40.800 0.276 0.000 1.131 316 D HN 0.320 nan 8.370 nan 0.000 0.447 317 T N -1.967 112.635 114.554 0.080 0.000 3.315 317 T HA 0.327 4.677 4.350 -0.000 0.000 0.275 317 T C 0.585 175.309 174.700 0.041 0.000 1.598 317 T CA -0.756 61.357 62.100 0.021 0.000 1.368 317 T CB 0.107 68.969 68.868 -0.010 0.000 1.079 317 T HN -0.220 nan 8.240 nan 0.000 0.703 318 S N 1.917 117.644 115.700 0.046 0.000 2.603 318 S HA 0.616 5.086 4.470 -0.000 0.000 0.268 318 S C 0.955 175.637 174.600 0.137 0.000 1.317 318 S CA -0.856 57.409 58.200 0.108 0.000 1.012 318 S CB 0.553 63.640 63.200 -0.189 0.000 0.926 318 S HN 0.940 nan 8.310 nan 0.000 0.539 319 A N 1.727 124.701 122.820 0.256 0.000 2.498 319 A HA 0.239 4.559 4.320 -0.000 0.000 0.239 319 A C 1.513 179.193 177.584 0.160 0.000 1.068 319 A CA -0.270 51.889 52.037 0.203 0.000 0.766 319 A CB -0.275 18.838 19.000 0.190 0.000 1.003 319 A HN 0.779 nan 8.150 nan 0.000 0.497 320 S N 1.079 116.907 115.700 0.214 0.000 2.390 320 S HA -0.248 4.222 4.470 -0.000 0.000 0.234 320 S C 1.662 176.350 174.600 0.146 0.000 1.063 320 S CA 2.101 60.428 58.200 0.213 0.000 1.108 320 S CB -0.479 62.876 63.200 0.258 0.000 0.975 320 S HN 1.009 nan 8.310 nan 0.000 0.442 321 D N 0.726 121.201 120.400 0.126 0.000 2.403 321 D HA -0.150 4.489 4.640 -0.000 0.000 0.227 321 D C 1.586 177.898 176.300 0.020 0.000 0.995 321 D CA 0.477 54.532 54.000 0.091 0.000 0.928 321 D CB -0.371 40.480 40.800 0.086 0.000 0.887 321 D HN 0.253 nan 8.370 nan 0.000 0.529 322 R N -0.624 119.834 120.500 -0.070 0.000 2.153 322 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 322 R C 0.942 176.909 176.300 -0.555 0.000 1.072 322 R CA 0.692 56.612 56.100 -0.299 0.000 0.990 322 R CB -0.156 29.826 30.300 -0.531 0.000 0.889 322 R HN 0.303 nan 8.270 nan 0.000 0.452 323 F N -2.043 117.759 119.950 -0.247 0.000 2.581 323 F HA 0.216 4.743 4.527 -0.000 0.000 0.278 323 F C -0.080 175.542 175.800 -0.296 0.000 1.000 323 F CA -0.510 57.220 58.000 -0.450 0.000 1.230 323 F CB 0.396 38.794 39.000 -1.003 0.000 1.008 323 F HN -0.220 nan 8.300 nan 0.000 0.695 324 Y N 1.583 122.009 120.300 0.210 0.000 2.335 324 Y HA 0.314 4.864 4.550 -0.000 0.000 0.338 324 Y C 1.141 177.092 175.900 0.085 0.000 0.977 324 Y CA -2.038 56.138 58.100 0.126 0.000 1.114 324 Y CB 1.169 39.690 38.460 0.102 0.000 1.182 324 Y HN -0.126 nan 8.280 nan 0.000 0.463 325 K N 1.275 121.827 120.400 0.255 0.000 2.026 325 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 325 K C -0.281 176.388 176.600 0.115 0.000 1.048 325 K CA 1.531 57.903 56.287 0.142 0.000 0.929 325 K CB 0.073 32.636 32.500 0.104 0.000 0.713 325 K HN 0.660 nan 8.250 nan 0.000 0.439 326 T N 1.896 116.512 114.554 0.104 0.000 2.934 326 T HA 0.118 4.468 4.350 -0.000 0.000 0.328 326 T C -1.333 173.389 174.700 0.037 0.000 1.068 326 T CA -0.737 61.395 62.100 0.054 0.000 1.018 326 T CB 1.285 70.162 68.868 0.015 0.000 1.009 326 T HN 0.132 nan 8.240 nan 0.000 0.471 327 D N 2.103 122.546 120.400 0.070 0.000 2.339 327 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 327 D C 1.320 177.609 176.300 -0.019 0.000 1.115 327 D CA -0.621 53.414 54.000 0.059 0.000 0.917 327 D CB 0.963 41.839 40.800 0.127 0.000 1.192 327 D HN 0.615 nan 8.370 nan 0.000 0.428 328 I N -0.224 120.307 120.570 -0.065 0.000 3.752 328 I HA 0.150 4.320 4.170 -0.000 0.000 0.313 328 I C 0.145 176.194 176.117 -0.114 0.000 1.304 328 I CA -0.074 61.161 61.300 -0.109 0.000 1.171 328 I CB -0.401 37.496 38.000 -0.173 0.000 1.038 328 I HN 0.170 nan 8.210 nan 0.000 0.427 329 T N -2.911 111.600 114.554 -0.072 0.000 2.739 329 T HA 0.346 4.696 4.350 -0.000 0.000 0.303 329 T C -0.623 174.031 174.700 -0.076 0.000 1.389 329 T CA -0.816 61.236 62.100 -0.080 0.000 1.001 329 T CB 1.502 70.325 68.868 -0.075 0.000 1.436 329 T HN 0.127 nan 8.240 nan 0.000 0.500 330 E N 2.645 122.775 120.200 -0.117 0.000 2.558 330 E HA 0.300 4.650 4.350 -0.000 0.000 0.255 330 E C -2.102 174.381 176.600 -0.194 0.000 0.968 330 E CA -0.884 55.426 56.400 -0.150 0.000 0.939 330 E CB 0.289 29.876 29.700 -0.188 0.000 0.921 330 E HN 0.408 nan 8.360 nan 0.000 0.477 331 P HA 0.020 nan 4.420 nan 0.000 0.271 331 P C -0.730 176.479 177.300 -0.153 0.000 1.244 331 P CA 0.130 63.213 63.100 -0.029 0.000 0.793 331 P CB 0.381 32.104 31.700 0.038 0.000 0.984 332 F N -0.438 119.531 119.950 0.032 0.000 2.420 332 F HA 0.336 4.863 4.527 -0.000 0.000 0.342 332 F C 0.269 176.086 175.800 0.028 0.000 1.113 332 F CA -0.346 57.671 58.000 0.028 0.000 1.059 332 F CB 1.359 40.382 39.000 0.037 0.000 1.128 332 F HN -0.109 nan 8.300 nan 0.000 0.475 333 V N 5.531 125.537 119.914 0.152 0.000 2.444 333 V HA 0.259 4.379 4.120 -0.000 0.000 0.294 333 V C -0.258 175.878 176.094 0.070 0.000 1.022 333 V CA -0.929 61.422 62.300 0.086 0.000 0.850 333 V CB 1.623 33.463 31.823 0.028 0.000 0.992 333 V HN 0.488 nan 8.190 nan 0.000 0.426 334 L N 4.167 125.402 121.223 0.020 0.000 2.514 334 L HA 0.251 4.590 4.340 -0.000 0.000 0.280 334 L C 0.582 177.436 176.870 -0.027 0.000 1.223 334 L CA 1.246 56.055 54.840 -0.050 0.000 0.864 334 L CB 1.132 43.045 42.059 -0.244 0.000 1.118 334 L HN 0.744 nan 8.230 nan 0.000 0.494 335 S N 2.508 118.208 115.700 -0.000 0.000 2.511 335 S HA 0.513 4.983 4.470 -0.000 0.000 0.233 335 S C 0.185 174.804 174.600 0.031 0.000 1.104 335 S CA -0.131 58.075 58.200 0.009 0.000 1.129 335 S CB 0.200 63.412 63.200 0.020 0.000 1.159 335 S HN 1.221 nan 8.310 nan 0.000 0.451 336 G N 2.510 111.314 108.800 0.006 0.000 2.221 336 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.265 336 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.265 336 G C 1.269 176.244 174.900 0.125 0.000 1.041 336 G CA 0.774 45.893 45.100 0.032 0.000 0.807 336 G HN 2.155 nan 8.290 nan 0.000 0.502 337 G N -1.820 106.991 108.800 0.019 0.000 2.184 337 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 337 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 337 G C 0.276 175.168 174.900 -0.012 0.000 0.975 337 G CA 1.143 46.212 45.100 -0.052 0.000 0.642 337 G HN 1.244 nan 8.290 nan 0.000 0.536 338 H N -1.386 117.658 119.070 -0.044 0.000 2.651 338 H HA 0.691 5.247 4.556 -0.000 0.000 0.353 338 H C -0.757 174.583 175.328 0.019 0.000 1.178 338 H CA -0.793 55.254 56.048 -0.001 0.000 1.224 338 H CB 1.899 31.669 29.762 0.014 0.000 1.702 338 H HN 0.072 nan 8.280 nan 0.000 0.550 339 L N 2.490 123.818 121.223 0.175 0.000 2.362 339 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 339 L C -2.443 174.538 176.870 0.185 0.000 1.002 339 L CA -2.188 52.756 54.840 0.174 0.000 0.818 339 L CB 1.810 43.953 42.059 0.140 0.000 1.298 339 L HN 0.422 nan 8.230 nan 0.000 0.420 340 P HA 0.264 nan 4.420 nan 0.000 0.286 340 P C -0.725 176.688 177.300 0.188 0.000 1.269 340 P CA -0.385 62.809 63.100 0.156 0.000 0.787 340 P CB 1.108 32.873 31.700 0.108 0.000 0.920 341 V N 6.364 126.356 119.914 0.130 0.000 2.555 341 V HA 0.151 4.270 4.120 -0.000 0.000 0.286 341 V C -1.821 174.341 176.094 0.113 0.000 1.044 341 V CA -1.324 61.047 62.300 0.119 0.000 1.026 341 V CB 0.204 32.072 31.823 0.075 0.000 0.981 341 V HN 0.516 nan 8.190 nan 0.000 0.480 342 P HA 0.143 nan 4.420 nan 0.000 0.271 342 P C 0.904 178.242 177.300 0.064 0.000 1.233 342 P CA -0.003 63.153 63.100 0.092 0.000 0.764 342 P CB 0.628 32.393 31.700 0.108 0.000 0.825 343 T N -0.070 114.510 114.554 0.043 0.000 3.043 343 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 343 T C 1.071 175.793 174.700 0.037 0.000 1.094 343 T CA 0.308 62.431 62.100 0.038 0.000 1.127 343 T CB -0.389 68.494 68.868 0.026 0.000 0.905 343 T HN 0.380 nan 8.240 nan 0.000 0.490 344 G N 2.638 111.456 108.800 0.030 0.000 2.537 344 G HA2 0.549 4.509 3.960 -0.000 0.000 0.273 344 G HA3 0.549 4.509 3.960 -0.000 0.000 0.273 344 G C -2.706 172.222 174.900 0.047 0.000 1.189 344 G CA -1.712 43.406 45.100 0.030 0.000 0.881 344 G HN 0.130 nan 8.290 nan 0.000 0.535 345 P HA 0.134 nan 4.420 nan 0.000 0.269 345 P C 1.186 178.534 177.300 0.081 0.000 1.205 345 P CA 1.084 64.231 63.100 0.077 0.000 0.780 345 P CB 0.221 31.960 31.700 0.065 0.000 0.858 346 G N 1.059 109.946 108.800 0.144 0.000 2.594 346 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.297 346 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.297 346 G C 1.007 175.878 174.900 -0.048 0.000 1.273 346 G CA 0.520 45.718 45.100 0.163 0.000 0.974 346 G HN 0.500 nan 8.290 nan 0.000 0.552 347 L N 1.363 122.362 121.223 -0.374 0.000 2.187 347 L HA 0.153 4.493 4.340 -0.000 0.000 0.213 347 L C 2.730 179.503 176.870 -0.161 0.000 1.100 347 L CA 1.608 56.151 54.840 -0.495 0.000 0.765 347 L CB -0.876 40.930 42.059 -0.422 0.000 0.904 347 L HN 2.143 nan 8.230 nan 0.000 0.437 348 G N 0.084 108.845 108.800 -0.065 0.000 2.162 348 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 348 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 348 G C 0.160 175.045 174.900 -0.025 0.000 0.976 348 G CA 0.257 45.348 45.100 -0.015 0.000 0.655 348 G HN 0.497 nan 8.290 nan 0.000 0.533 349 V N -3.709 116.184 119.914 -0.034 0.000 3.087 349 V HA 1.047 5.167 4.120 -0.000 0.000 0.306 349 V C -0.304 175.779 176.094 -0.018 0.000 1.187 349 V CA -0.132 62.145 62.300 -0.038 0.000 0.999 349 V CB 1.916 33.713 31.823 -0.044 0.000 1.049 349 V HN 2.097 nan 8.190 nan 0.000 0.431 350 A N 3.716 126.518 122.820 -0.030 0.000 2.606 350 A HA 1.047 5.367 4.320 -0.000 0.000 0.293 350 A C -3.312 174.209 177.584 -0.106 0.000 1.082 350 A CA -1.505 50.519 52.037 -0.023 0.000 0.685 350 A CB 1.994 21.067 19.000 0.121 0.000 1.284 350 A HN 0.801 nan 8.150 nan 0.000 0.408 351 P HA 0.491 nan 4.420 nan 0.000 0.278 351 P C -0.797 176.454 177.300 -0.082 0.000 1.238 351 P CA -0.050 62.919 63.100 -0.219 0.000 0.794 351 P CB 0.529 31.970 31.700 -0.432 0.000 0.955 352 I N 4.477 124.999 120.570 -0.080 0.000 2.276 352 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 352 I C -1.237 174.857 176.117 -0.038 0.000 1.109 352 I CA -2.202 59.073 61.300 -0.042 0.000 1.229 352 I CB 0.984 38.958 38.000 -0.045 0.000 1.452 352 I HN 0.213 nan 8.210 nan 0.000 0.497 353 P HA -0.312 nan 4.420 nan 0.000 0.222 353 P C 1.361 178.655 177.300 -0.010 0.000 1.157 353 P CA 1.793 64.893 63.100 0.001 0.000 0.905 353 P CB 0.061 31.779 31.700 0.030 0.000 0.792 354 E N -0.610 119.583 120.200 -0.012 0.000 2.033 354 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 354 E C 1.913 178.499 176.600 -0.024 0.000 1.011 354 E CA 1.234 57.626 56.400 -0.014 0.000 0.815 354 E CB -1.293 28.400 29.700 -0.011 0.000 0.755 354 E HN 0.008 nan 8.360 nan 0.000 0.451 355 L N 0.552 121.755 121.223 -0.033 0.000 2.021 355 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 355 L C 2.550 179.382 176.870 -0.064 0.000 1.074 355 L CA 1.460 56.271 54.840 -0.048 0.000 0.760 355 L CB -1.373 40.653 42.059 -0.054 0.000 0.889 355 L HN 0.329 nan 8.230 nan 0.000 0.433 356 L N -0.052 121.130 121.223 -0.068 0.000 1.961 356 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 356 L C 2.116 178.957 176.870 -0.047 0.000 1.072 356 L CA 2.045 56.837 54.840 -0.080 0.000 0.749 356 L CB -1.200 40.810 42.059 -0.080 0.000 0.889 356 L HN 0.348 nan 8.230 nan 0.000 0.432 357 D N -0.850 119.538 120.400 -0.020 0.000 2.178 357 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 357 D C 1.971 178.263 176.300 -0.014 0.000 0.980 357 D CA 1.038 55.034 54.000 -0.006 0.000 0.842 357 D CB -0.071 40.732 40.800 0.005 0.000 0.948 357 D HN 0.352 nan 8.370 nan 0.000 0.472 358 E N 0.311 120.498 120.200 -0.022 0.000 2.160 358 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 358 E C 2.372 178.953 176.600 -0.030 0.000 0.991 358 E CA 0.911 57.297 56.400 -0.023 0.000 0.810 358 E CB -0.151 29.534 29.700 -0.024 0.000 0.742 358 E HN 0.443 nan 8.360 nan 0.000 0.466 359 V N -1.863 118.023 119.914 -0.046 0.000 2.992 359 V HA 0.089 4.208 4.120 -0.000 0.000 0.250 359 V C 1.143 177.211 176.094 -0.043 0.000 1.090 359 V CA 0.199 62.464 62.300 -0.059 0.000 1.101 359 V CB -0.657 31.105 31.823 -0.101 0.000 0.743 359 V HN -0.102 nan 8.190 nan 0.000 0.468 360 T N 1.507 116.043 114.554 -0.029 0.000 2.946 360 T HA 0.177 4.527 4.350 -0.000 0.000 0.311 360 T C 1.013 175.713 174.700 0.000 0.000 1.063 360 T CA 1.289 63.385 62.100 -0.008 0.000 1.139 360 T CB 1.130 70.004 68.868 0.011 0.000 0.994 360 T HN 0.490 nan 8.240 nan 0.000 0.547 361 T N 0.839 115.398 114.554 0.008 0.000 2.958 361 T HA 0.568 4.918 4.350 -0.000 0.000 0.256 361 T C 0.297 175.010 174.700 0.021 0.000 0.983 361 T CA 0.417 62.525 62.100 0.013 0.000 0.924 361 T CB 0.342 69.217 68.868 0.011 0.000 1.136 361 T HN 0.848 nan 8.240 nan 0.000 0.506 362 A N 0.762 123.599 122.820 0.029 0.000 2.540 362 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 362 A C -1.754 175.859 177.584 0.048 0.000 1.083 362 A CA -0.757 51.301 52.037 0.035 0.000 0.650 362 A CB 1.455 20.475 19.000 0.033 0.000 1.292 362 A HN 0.054 nan 8.150 nan 0.000 0.435 363 K N -0.320 120.112 120.400 0.052 0.000 2.575 363 K HA 0.678 4.998 4.320 -0.000 0.000 0.279 363 K C -2.187 174.455 176.600 0.070 0.000 0.969 363 K CA -0.472 55.858 56.287 0.072 0.000 0.868 363 K CB 2.390 34.939 32.500 0.081 0.000 1.457 363 K HN 1.392 nan 8.250 nan 0.000 0.426 364 V N 0.715 120.682 119.914 0.089 0.000 2.851 364 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 364 V C -1.165 175.003 176.094 0.124 0.000 1.330 364 V CA -1.117 61.233 62.300 0.083 0.000 0.944 364 V CB 1.473 33.305 31.823 0.016 0.000 1.090 364 V HN 0.853 nan 8.190 nan 0.000 0.436 365 W N 6.080 127.354 121.300 -0.043 0.000 2.433 365 W HA 0.828 5.488 4.660 -0.000 0.000 0.315 365 W C -1.740 174.737 176.519 -0.069 0.000 1.087 365 W CA -0.826 56.488 57.345 -0.053 0.000 1.205 365 W CB 1.593 31.025 29.460 -0.046 0.000 1.288 365 W HN 0.617 nan 8.180 nan 0.000 0.504 366 I N 6.549 126.635 120.570 -0.806 0.000 2.410 366 I HA 0.577 4.747 4.170 -0.000 0.000 0.286 366 I C 0.464 175.970 176.117 -1.018 0.000 1.009 366 I CA -0.317 60.574 61.300 -0.682 0.000 1.111 366 I CB 1.489 39.216 38.000 -0.455 0.000 1.262 366 I HN 0.468 nan 8.210 nan 0.000 0.443 367 G N 3.175 111.592 108.800 -0.639 0.000 2.866 367 G HA2 0.722 4.681 3.960 -0.000 0.000 0.289 367 G HA3 0.722 4.681 3.960 -0.000 0.000 0.289 367 G C -1.031 173.782 174.900 -0.147 0.000 1.396 367 G CA -0.572 44.289 45.100 -0.398 0.000 0.848 367 G HN 0.543 nan 8.290 nan 0.000 0.515 368 S N 0.000 115.670 115.700 -0.050 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 368 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517