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 1wb3_1_C DATA FIRST_RESID -4 DATA SEQUENCE EGRPHMDFKN INLGIFGHID HGKTTLSKVL TEIASTSAHD KLPESQKRGI DATA SEQUENCE TIDIGFSAFK LENYRITLVD APGHADLIRA VVSAADIIDL ALIVVDAKEG DATA SEQUENCE PKTQTGEHML ILDHFNIPII VVITKSDNAG TEEIKRTEMI MKSILQSTHN DATA SEQUENCE LKNSSIIPIS AKTGFGVDEL KNLIITTLNN AEIIRNTESY FKMPLDHAFP DATA SEQUENCE IKGAGTVVTG TINKGIVKVG DELKVLPINM STKVRSIQYF KESVMEAKAG DATA SEQUENCE DRVGMAIQGV DAKQIYRGXI LTSKDTKLQT VDKIVAKIKI SDIFKYNLTP DATA SEQUENCE KMKVHLNVGM LIVPAVAVPF KKVTFGKTEE NIILNEVISG NEXYXAFELE DATA SEQUENCE EKVLAEVGDR VLITRLDLPP TTLRIXGHGL IEEFKPIKDL NIKKEVLREG DATA SEQUENCE KVKIDKGRTV IDGLAQSKVA AEKLIGEEIS IEGKDIVGKI KGTFGTKGLL DATA SEQUENCE TAEFSGNVEN RDKVILNRLR RWG 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 -4 E HA 0.000 nan 4.350 nan 0.000 0.291 -4 E C 0.000 176.607 176.600 0.011 0.000 1.382 -4 E CA 0.000 56.411 56.400 0.018 0.000 0.976 -4 E CB 0.000 29.722 29.700 0.037 0.000 0.812 -3 G N 1.577 110.379 108.800 0.004 0.000 2.555 -3 G HA2 -0.166 3.795 3.960 0.000 0.000 0.686 -3 G HA3 -0.166 3.795 3.960 0.000 0.000 0.686 -3 G C -0.678 174.223 174.900 0.001 0.000 1.275 -3 G CA -0.475 44.618 45.100 -0.013 0.000 0.871 -3 G HN 0.229 nan 8.290 nan 0.000 0.603 -2 R N 0.628 121.120 120.500 -0.013 0.000 2.734 -2 R HA 0.452 4.793 4.340 0.000 0.000 0.266 -2 R C -1.837 174.480 176.300 0.029 0.000 1.044 -2 R CA -0.431 55.669 56.100 -0.000 0.000 1.128 -2 R CB -0.211 30.080 30.300 -0.015 0.000 1.010 -2 R HN 0.509 nan 8.270 nan 0.000 0.461 -1 P HA -0.068 nan 4.420 nan 0.000 0.260 -1 P C -0.736 176.649 177.300 0.142 0.000 1.172 -1 P CA 0.305 63.481 63.100 0.128 0.000 0.760 -1 P CB 0.276 32.005 31.700 0.049 0.000 0.773 0 H N 1.785 120.817 119.070 -0.064 0.000 3.044 0 H HA -0.038 4.518 4.556 0.000 0.000 0.356 0 H C 1.562 176.823 175.328 -0.112 0.000 1.134 0 H CA 0.316 56.312 56.048 -0.088 0.000 1.387 0 H CB 0.052 29.760 29.762 -0.090 0.000 1.325 0 H HN 0.448 nan 8.280 nan 0.000 0.609 1 M N 1.554 121.125 119.600 -0.048 0.000 2.776 1 M HA -0.103 4.378 4.480 0.000 0.000 0.233 1 M C -0.228 175.960 176.300 -0.185 0.000 1.078 1 M CA 0.231 55.446 55.300 -0.142 0.000 1.058 1 M CB -0.615 31.843 32.600 -0.236 0.000 1.611 1 M HN 0.703 nan 8.290 nan 0.000 0.541 2 D N 0.982 121.326 120.400 -0.094 0.000 4.662 2 D HA -0.279 4.362 4.640 0.000 0.000 0.116 2 D C -0.799 175.461 176.300 -0.067 0.000 0.953 2 D CA 1.057 55.009 54.000 -0.079 0.000 0.570 2 D CB -0.149 40.625 40.800 -0.043 0.000 1.127 2 D HN 0.238 nan 8.370 nan 0.000 0.595 3 F N 0.936 120.838 119.950 -0.081 0.000 2.380 3 F HA 0.313 4.840 4.527 0.000 0.000 0.321 3 F C 1.415 177.127 175.800 -0.147 0.000 1.103 3 F CA -0.969 56.954 58.000 -0.129 0.000 1.067 3 F CB 1.365 40.281 39.000 -0.139 0.000 1.265 3 F HN 0.227 nan 8.300 nan 0.000 0.517 4 K N 1.816 122.216 120.400 0.001 0.000 2.292 4 K HA 0.324 4.645 4.320 0.000 0.000 0.257 4 K C -1.301 175.245 176.600 -0.089 0.000 0.940 4 K CA -0.582 55.641 56.287 -0.107 0.000 0.811 4 K CB 0.925 33.252 32.500 -0.287 0.000 1.120 4 K HN 0.632 nan 8.250 nan 0.000 0.428 5 N N 5.007 123.709 118.700 0.004 0.000 2.487 5 N HA 0.452 5.192 4.740 0.000 0.000 0.292 5 N C -0.596 174.957 175.510 0.072 0.000 1.108 5 N CA -0.787 52.294 53.050 0.053 0.000 0.956 5 N CB 1.172 39.765 38.487 0.177 0.000 1.176 5 N HN 0.247 nan 8.380 nan 0.000 0.484 6 I N 0.207 120.817 120.570 0.067 0.000 3.334 6 I HA 0.358 4.529 4.170 0.000 0.000 0.316 6 I C -1.417 174.719 176.117 0.033 0.000 1.251 6 I CA -0.905 60.435 61.300 0.068 0.000 0.929 6 I CB 1.979 40.033 38.000 0.090 0.000 1.317 6 I HN 0.648 nan 8.210 nan 0.000 0.479 7 N N 2.135 120.843 118.700 0.013 0.000 2.600 7 N HA 0.551 5.291 4.740 0.000 0.000 0.272 7 N C -1.057 174.443 175.510 -0.016 0.000 1.095 7 N CA -0.808 52.241 53.050 -0.002 0.000 0.993 7 N CB 1.699 40.186 38.487 0.001 0.000 1.603 7 N HN 0.631 nan 8.380 nan 0.000 0.526 8 L N -1.302 119.910 121.223 -0.019 0.000 2.313 8 L HA 1.067 5.407 4.340 0.000 0.000 0.268 8 L C -0.022 176.830 176.870 -0.030 0.000 1.010 8 L CA -0.936 53.878 54.840 -0.044 0.000 0.814 8 L CB 1.690 43.726 42.059 -0.039 0.000 1.304 8 L HN 0.543 nan 8.230 nan 0.000 0.441 9 G N 0.723 109.463 108.800 -0.101 0.000 2.568 9 G HA2 0.731 4.691 3.960 0.000 0.000 0.313 9 G HA3 0.731 4.691 3.960 0.000 0.000 0.313 9 G C -1.183 173.676 174.900 -0.068 0.000 1.227 9 G CA -0.825 44.260 45.100 -0.026 0.000 0.979 9 G HN 0.603 nan 8.290 nan 0.000 0.486 10 I N 1.041 121.723 120.570 0.186 0.000 2.448 10 I HA 0.380 4.551 4.170 0.000 0.000 0.281 10 I C -0.756 175.700 176.117 0.564 0.000 1.027 10 I CA -0.267 61.149 61.300 0.194 0.000 1.111 10 I CB 1.134 39.209 38.000 0.124 0.000 1.236 10 I HN 0.305 nan 8.210 nan 0.000 0.452 11 F N 3.143 123.085 119.950 -0.015 0.000 2.631 11 F HA 0.896 5.423 4.527 0.000 0.000 0.350 11 F C 0.875 176.773 175.800 0.163 0.000 1.080 11 F CA -1.051 56.951 58.000 0.003 0.000 1.026 11 F CB 2.331 41.243 39.000 -0.148 0.000 1.347 11 F HN 0.474 nan 8.300 nan 0.000 0.501 12 G N 0.017 109.210 108.800 0.654 0.000 2.339 12 G HA2 0.084 4.044 3.960 0.000 0.000 0.381 12 G HA3 0.084 4.044 3.960 0.000 0.000 0.381 12 G C -2.312 172.780 174.900 0.320 0.000 1.400 12 G CA -1.204 44.128 45.100 0.386 0.000 1.002 12 G HN 0.880 nan 8.290 nan 0.000 0.633 13 H N 0.319 119.424 119.070 0.059 0.000 2.732 13 H HA 0.533 5.089 4.556 0.000 0.000 0.351 13 H C 1.430 176.931 175.328 0.288 0.000 1.090 13 H CA 0.275 56.404 56.048 0.135 0.000 1.431 13 H CB 0.691 30.545 29.762 0.154 0.000 1.447 13 H HN 0.745 nan 8.280 nan 0.000 0.582 14 I N 3.131 123.484 120.570 -0.361 0.000 3.141 14 I HA -0.221 3.949 4.170 0.000 0.000 0.295 14 I C -0.003 175.905 176.117 -0.349 0.000 1.252 14 I CA 0.861 61.972 61.300 -0.315 0.000 1.406 14 I CB 0.254 38.041 38.000 -0.355 0.000 1.333 14 I HN 0.895 nan 8.210 nan 0.000 0.594 15 D N 3.871 124.139 120.400 -0.221 0.000 2.981 15 D HA -0.212 4.428 4.640 0.000 0.000 0.223 15 D C -0.072 175.994 176.300 -0.389 0.000 1.151 15 D CA 1.006 54.840 54.000 -0.277 0.000 0.827 15 D CB -1.143 39.455 40.800 -0.336 0.000 1.101 15 D HN 0.656 nan 8.370 nan 0.000 0.426 16 H N -1.389 117.678 119.070 -0.005 0.000 2.750 16 H HA 0.443 4.999 4.556 0.000 0.000 0.252 16 H C 1.717 177.062 175.328 0.029 0.000 1.176 16 H CA 0.625 56.693 56.048 0.032 0.000 0.987 16 H CB 0.858 30.661 29.762 0.069 0.000 1.810 16 H HN 0.283 nan 8.280 nan 0.000 0.630 17 G N 1.416 110.263 108.800 0.079 0.000 2.194 17 G HA2 -0.347 3.614 3.960 0.000 0.000 0.236 17 G HA3 -0.347 3.614 3.960 0.000 0.000 0.236 17 G C 1.299 176.231 174.900 0.052 0.000 0.987 17 G CA 0.604 45.738 45.100 0.057 0.000 0.635 17 G HN 0.368 nan 8.290 nan 0.000 0.520 18 K N 0.094 120.539 120.400 0.074 0.000 1.974 18 K HA -0.175 4.145 4.320 0.000 0.000 0.232 18 K C 2.576 179.197 176.600 0.036 0.000 1.027 18 K CA 2.894 59.223 56.287 0.070 0.000 1.049 18 K CB -0.634 31.916 32.500 0.082 0.000 0.732 18 K HN 0.286 nan 8.250 nan 0.000 0.452 19 T N 0.283 114.850 114.554 0.022 0.000 2.778 19 T HA -0.158 4.192 4.350 0.000 0.000 0.269 19 T C 1.795 176.492 174.700 -0.006 0.000 1.050 19 T CA 1.893 63.996 62.100 0.006 0.000 1.137 19 T CB -0.563 68.304 68.868 -0.001 0.000 0.860 19 T HN 0.439 nan 8.240 nan 0.000 0.468 20 T N 2.145 116.697 114.554 -0.003 0.000 2.720 20 T HA -0.024 4.326 4.350 0.000 0.000 0.268 20 T C 1.896 176.582 174.700 -0.022 0.000 1.037 20 T CA 0.996 63.090 62.100 -0.009 0.000 1.144 20 T CB -0.438 68.430 68.868 -0.000 0.000 0.864 20 T HN 0.304 nan 8.240 nan 0.000 0.444 21 L N 0.740 121.952 121.223 -0.018 0.000 2.056 21 L HA -0.111 4.229 4.340 0.000 0.000 0.207 21 L C 2.461 179.285 176.870 -0.077 0.000 1.078 21 L CA 1.146 55.960 54.840 -0.043 0.000 0.749 21 L CB -0.488 41.559 42.059 -0.020 0.000 0.901 21 L HN 0.184 nan 8.230 nan 0.000 0.433 22 S N 0.534 116.206 115.700 -0.048 0.000 2.460 22 S HA -0.343 4.127 4.470 0.000 0.000 0.241 22 S C 1.669 176.208 174.600 -0.102 0.000 1.051 22 S CA 2.051 60.218 58.200 -0.055 0.000 1.223 22 S CB -0.590 62.596 63.200 -0.023 0.000 1.160 22 S HN 0.411 nan 8.310 nan 0.000 0.424 23 K N 0.522 120.875 120.400 -0.078 0.000 1.976 23 K HA -0.241 4.079 4.320 0.000 0.000 0.233 23 K C 1.988 178.489 176.600 -0.166 0.000 1.032 23 K CA 2.006 58.238 56.287 -0.092 0.000 1.032 23 K CB -1.286 31.180 32.500 -0.056 0.000 0.733 23 K HN 0.187 nan 8.250 nan 0.000 0.448 24 V N 1.184 121.003 119.914 -0.157 0.000 2.277 24 V HA -0.338 3.782 4.120 0.000 0.000 0.261 24 V C 2.261 178.039 176.094 -0.526 0.000 1.091 24 V CA 2.356 64.505 62.300 -0.251 0.000 1.090 24 V CB -0.707 31.013 31.823 -0.172 0.000 0.704 24 V HN 0.340 nan 8.190 nan 0.000 0.455 25 L N -0.754 120.199 121.223 -0.450 0.000 2.007 25 L HA -0.044 4.296 4.340 0.000 0.000 0.205 25 L C 2.229 178.689 176.870 -0.683 0.000 1.073 25 L CA 2.594 57.044 54.840 -0.650 0.000 0.744 25 L CB -1.179 40.557 42.059 -0.538 0.000 0.898 25 L HN 0.474 nan 8.230 nan 0.000 0.435 26 T N -0.256 114.053 114.554 -0.408 0.000 3.374 26 T HA -0.154 4.196 4.350 0.000 0.000 0.212 26 T C 1.419 176.031 174.700 -0.147 0.000 0.981 26 T CA 0.898 62.860 62.100 -0.230 0.000 2.269 26 T CB -0.531 68.287 68.868 -0.084 0.000 1.403 26 T HN 0.317 nan 8.240 nan 0.000 0.350 27 E N 0.705 120.856 120.200 -0.081 0.000 2.449 27 E HA -0.143 4.207 4.350 0.000 0.000 0.206 27 E C 1.161 177.746 176.600 -0.025 0.000 1.064 27 E CA 0.615 56.991 56.400 -0.040 0.000 0.875 27 E CB -0.208 29.473 29.700 -0.032 0.000 0.796 27 E HN 0.369 nan 8.360 nan 0.000 0.550 28 I N -1.184 119.351 120.570 -0.058 0.000 4.154 28 I HA 0.138 4.308 4.170 0.000 0.000 0.334 28 I C 1.347 177.522 176.117 0.097 0.000 1.371 28 I CA 0.064 61.388 61.300 0.040 0.000 1.110 28 I CB -0.200 37.847 38.000 0.078 0.000 1.085 28 I HN -0.090 nan 8.210 nan 0.000 0.398 29 A N 1.192 123.984 122.820 -0.048 0.000 2.265 29 A HA 0.080 4.400 4.320 0.000 0.000 0.213 29 A C 1.772 179.425 177.584 0.114 0.000 1.255 29 A CA 1.127 53.171 52.037 0.011 0.000 0.862 29 A CB -0.522 18.401 19.000 -0.128 0.000 0.852 29 A HN 0.443 nan 8.150 nan 0.000 0.484 30 S N -2.552 113.210 115.700 0.104 0.000 2.632 30 S HA 0.187 4.657 4.470 0.000 0.000 0.237 30 S C 0.424 175.066 174.600 0.070 0.000 1.037 30 S CA 0.176 58.426 58.200 0.085 0.000 1.009 30 S CB 0.181 63.419 63.200 0.063 0.000 0.974 30 S HN 0.203 nan 8.310 nan 0.000 0.544 31 T N 1.262 115.867 114.554 0.086 0.000 2.887 31 T HA 0.524 4.874 4.350 0.000 0.000 0.288 31 T C 0.725 175.386 174.700 -0.065 0.000 1.021 31 T CA -0.443 61.676 62.100 0.032 0.000 1.000 31 T CB 1.872 70.767 68.868 0.045 0.000 1.034 31 T HN 0.084 nan 8.240 nan 0.000 0.467 32 S N 1.387 117.014 115.700 -0.122 0.000 2.362 32 S HA 0.126 4.596 4.470 0.000 0.000 0.221 32 S C 1.264 175.633 174.600 -0.386 0.000 1.032 32 S CA 0.525 58.582 58.200 -0.238 0.000 0.973 32 S CB -0.300 62.828 63.200 -0.120 0.000 0.849 32 S HN 0.860 nan 8.310 nan 0.000 0.465 33 A N 2.022 124.719 122.820 -0.206 0.000 2.807 33 A HA 0.331 4.651 4.320 0.000 0.000 0.307 33 A C 0.185 177.718 177.584 -0.086 0.000 1.532 33 A CA -0.422 51.529 52.037 -0.144 0.000 1.215 33 A CB -0.489 18.477 19.000 -0.057 0.000 1.127 33 A HN 0.605 nan 8.150 nan 0.000 0.543 34 H N 1.385 120.448 119.070 -0.013 0.000 2.568 34 H HA -0.038 4.519 4.556 0.000 0.000 0.285 34 H C -0.733 174.584 175.328 -0.018 0.000 1.048 34 H CA 1.297 57.329 56.048 -0.025 0.000 1.197 34 H CB -0.356 29.380 29.762 -0.042 0.000 1.343 34 H HN 0.813 nan 8.280 nan 0.000 0.614 35 D N -1.324 119.128 120.400 0.087 0.000 2.937 35 D HA 0.182 4.823 4.640 0.000 0.000 0.215 35 D C 0.255 176.574 176.300 0.031 0.000 1.274 35 D CA -0.877 53.156 54.000 0.055 0.000 0.869 35 D CB 1.487 42.320 40.800 0.056 0.000 1.675 35 D HN -0.293 nan 8.370 nan 0.000 0.538 36 K N 0.330 120.743 120.400 0.023 0.000 3.407 36 K HA -0.166 4.155 4.320 0.000 0.000 0.312 36 K C 0.629 177.235 176.600 0.010 0.000 1.302 36 K CA 0.446 56.742 56.287 0.014 0.000 0.931 36 K CB -2.127 30.380 32.500 0.012 0.000 1.257 36 K HN 0.483 nan 8.250 nan 0.000 0.454 37 L N 0.872 122.102 121.223 0.011 0.000 1.982 37 L HA 0.016 4.356 4.340 0.000 0.000 0.206 37 L C -0.854 176.019 176.870 0.006 0.000 1.078 37 L CA 1.937 56.781 54.840 0.007 0.000 0.749 37 L CB -1.312 40.751 42.059 0.007 0.000 0.894 37 L HN 0.172 nan 8.230 nan 0.000 0.436 38 P HA 0.125 nan 4.420 nan 0.000 0.270 38 P C 0.141 177.443 177.300 0.004 0.000 1.551 38 P CA -0.175 62.928 63.100 0.005 0.000 1.049 38 P CB 1.139 32.843 31.700 0.006 0.000 1.397 39 E N 1.891 122.093 120.200 0.002 0.000 2.204 39 E HA -0.136 4.214 4.350 0.000 0.000 0.194 39 E C 1.371 177.970 176.600 -0.001 0.000 0.989 39 E CA 0.966 57.366 56.400 0.001 0.000 0.824 39 E CB 0.323 30.023 29.700 0.000 0.000 0.756 39 E HN 0.347 nan 8.360 nan 0.000 0.477 40 S N 0.083 115.782 115.700 -0.001 0.000 2.355 40 S HA -0.163 4.308 4.470 0.000 0.000 0.216 40 S C 2.102 176.700 174.600 -0.003 0.000 1.037 40 S CA 1.056 59.255 58.200 -0.003 0.000 0.955 40 S CB -0.223 62.976 63.200 -0.003 0.000 0.877 40 S HN 0.483 nan 8.310 nan 0.000 0.488 41 Q N 0.998 120.797 119.800 -0.002 0.000 2.061 41 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 41 Q C 1.678 177.676 176.000 -0.004 0.000 0.984 41 Q CA 1.605 57.407 55.803 -0.003 0.000 0.846 41 Q CB -0.601 28.137 28.738 -0.001 0.000 0.902 41 Q HN 0.388 nan 8.270 nan 0.000 0.421 42 K N 0.005 120.403 120.400 -0.002 0.000 2.521 42 K HA -0.092 4.228 4.320 0.000 0.000 0.198 42 K C 0.535 177.131 176.600 -0.007 0.000 1.046 42 K CA 0.580 56.864 56.287 -0.004 0.000 0.931 42 K CB -0.048 32.451 32.500 -0.001 0.000 0.764 42 K HN 0.118 nan 8.250 nan 0.000 0.487 43 R N 1.294 121.789 120.500 -0.008 0.000 3.785 43 R HA 0.136 4.476 4.340 0.000 0.000 0.255 43 R C 0.251 176.545 176.300 -0.011 0.000 1.485 43 R CA -0.119 55.975 56.100 -0.009 0.000 1.555 43 R CB 0.303 30.597 30.300 -0.009 0.000 1.362 43 R HN 0.154 nan 8.270 nan 0.000 0.702 44 G N 0.175 108.968 108.800 -0.012 0.000 2.647 44 G HA2 0.091 4.052 3.960 0.000 0.000 0.271 44 G HA3 0.091 4.052 3.960 0.000 0.000 0.271 44 G C 1.077 175.967 174.900 -0.016 0.000 1.300 44 G CA -0.371 44.721 45.100 -0.014 0.000 0.997 44 G HN 0.410 nan 8.290 nan 0.000 0.533 45 I N -0.832 119.726 120.570 -0.019 0.000 3.616 45 I HA 0.029 4.199 4.170 0.000 0.000 0.296 45 I C 0.925 177.027 176.117 -0.026 0.000 1.226 45 I CA 0.210 61.497 61.300 -0.022 0.000 1.394 45 I CB -0.211 37.775 38.000 -0.023 0.000 1.171 45 I HN 0.330 nan 8.210 nan 0.000 0.442 46 T N 5.610 120.147 114.554 -0.028 0.000 2.510 46 T HA -0.098 4.253 4.350 0.000 0.000 0.218 46 T C 0.498 175.178 174.700 -0.033 0.000 1.031 46 T CA 0.279 62.359 62.100 -0.033 0.000 1.169 46 T CB -0.671 68.178 68.868 -0.031 0.000 1.007 46 T HN 0.299 nan 8.240 nan 0.000 0.462 47 I N -0.164 120.381 120.570 -0.042 0.000 3.327 47 I HA 0.328 4.498 4.170 0.000 0.000 0.280 47 I C 0.252 176.353 176.117 -0.027 0.000 1.207 47 I CA -0.348 60.928 61.300 -0.040 0.000 1.280 47 I CB 0.593 38.558 38.000 -0.058 0.000 1.417 47 I HN 0.429 nan 8.210 nan 0.000 0.639 48 D N 4.163 124.550 120.400 -0.021 0.000 2.363 48 D HA 0.249 4.889 4.640 0.000 0.000 0.258 48 D C 0.239 176.522 176.300 -0.029 0.000 1.259 48 D CA -0.430 53.567 54.000 -0.005 0.000 0.921 48 D CB 0.906 41.707 40.800 0.001 0.000 1.201 48 D HN 0.511 nan 8.370 nan 0.000 0.524 49 I N 1.395 121.948 120.570 -0.028 0.000 3.749 49 I HA 0.209 4.379 4.170 0.000 0.000 0.314 49 I C 1.183 177.270 176.117 -0.050 0.000 1.267 49 I CA 0.141 61.313 61.300 -0.212 0.000 1.169 49 I CB -1.221 36.733 38.000 -0.076 0.000 1.009 49 I HN 0.622 nan 8.210 nan 0.000 0.444 50 G N 2.003 110.845 108.800 0.070 0.000 2.920 50 G HA2 -0.279 3.681 3.960 0.000 0.000 0.210 50 G HA3 -0.279 3.681 3.960 0.000 0.000 0.210 50 G C -0.314 174.566 174.900 -0.033 0.000 0.806 50 G CA -0.368 44.756 45.100 0.041 0.000 0.853 50 G HN 0.328 nan 8.290 nan 0.000 0.333 51 F N 0.315 120.228 119.950 -0.062 0.000 3.083 51 F HA 0.197 4.724 4.527 0.000 0.000 0.355 51 F C 1.314 177.041 175.800 -0.123 0.000 1.194 51 F CA -0.038 57.908 58.000 -0.090 0.000 1.027 51 F CB 0.060 38.989 39.000 -0.119 0.000 1.386 51 F HN 0.432 nan 8.300 nan 0.000 0.513 52 S N 2.167 117.905 115.700 0.063 0.000 3.106 52 S HA 0.309 4.780 4.470 0.000 0.000 0.363 52 S C 0.596 175.208 174.600 0.019 0.000 1.191 52 S CA 0.450 58.663 58.200 0.022 0.000 1.191 52 S CB -0.012 63.200 63.200 0.020 0.000 0.884 52 S HN 0.376 nan 8.310 nan 0.000 0.526 53 A N 2.900 125.692 122.820 -0.047 0.000 3.200 53 A HA 1.034 5.354 4.320 0.000 0.000 0.208 53 A C -0.311 177.397 177.584 0.207 0.000 1.360 53 A CA -0.889 51.116 52.037 -0.053 0.000 0.892 53 A CB 0.735 19.409 19.000 -0.543 0.000 1.600 53 A HN 1.595 nan 8.150 nan 0.000 0.501 54 F N -2.428 117.555 119.950 0.055 0.000 2.628 54 F HA 0.312 4.839 4.527 0.000 0.000 0.304 54 F C -1.262 174.651 175.800 0.189 0.000 1.006 54 F CA -0.844 57.233 58.000 0.128 0.000 0.941 54 F CB -0.252 38.763 39.000 0.025 0.000 1.306 54 F HN 0.556 nan 8.300 nan 0.000 0.524 55 K N 2.871 123.342 120.400 0.119 0.000 2.126 55 K HA 0.748 5.068 4.320 0.000 0.000 0.257 55 K C -1.571 175.004 176.600 -0.042 0.000 1.007 55 K CA -0.969 55.231 56.287 -0.144 0.000 0.928 55 K CB 1.362 33.794 32.500 -0.113 0.000 1.013 55 K HN 0.665 nan 8.250 nan 0.000 0.473 56 L N 2.446 123.603 121.223 -0.110 0.000 2.661 56 L HA 0.079 4.419 4.340 0.000 0.000 0.263 56 L C -1.529 175.391 176.870 0.083 0.000 0.956 56 L CA -0.452 54.429 54.840 0.068 0.000 0.918 56 L CB 1.306 43.377 42.059 0.019 0.000 1.280 56 L HN 0.658 nan 8.230 nan 0.000 0.416 57 E N 3.756 124.030 120.200 0.123 0.000 3.715 57 E HA -0.239 4.111 4.350 0.000 0.000 0.296 57 E C 0.889 177.611 176.600 0.203 0.000 0.773 57 E CA 1.591 58.087 56.400 0.160 0.000 1.017 57 E CB -0.469 29.324 29.700 0.155 0.000 0.914 57 E HN 0.753 nan 8.360 nan 0.000 0.552 58 N N 1.354 120.159 118.700 0.175 0.000 2.857 58 N HA -0.291 4.449 4.740 0.000 0.000 0.242 58 N C -1.170 174.150 175.510 -0.317 0.000 0.983 58 N CA 1.150 54.236 53.050 0.060 0.000 0.934 58 N CB -0.539 37.915 38.487 -0.054 0.000 1.115 58 N HN 0.582 nan 8.380 nan 0.000 0.593 59 Y N 0.139 120.300 120.300 -0.232 0.000 2.391 59 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 59 Y C 0.737 176.312 175.900 -0.541 0.000 0.965 59 Y CA -0.753 57.163 58.100 -0.305 0.000 1.067 59 Y CB 1.471 39.802 38.460 -0.215 0.000 1.199 59 Y HN -0.080 nan 8.280 nan 0.000 0.450 60 R N 3.738 124.001 120.500 -0.394 0.000 3.311 60 R HA 0.397 4.737 4.340 0.000 0.000 0.332 60 R C -0.429 175.711 176.300 -0.266 0.000 1.317 60 R CA -0.186 55.573 56.100 -0.567 0.000 1.192 60 R CB -0.298 29.596 30.300 -0.677 0.000 1.454 60 R HN 0.704 nan 8.270 nan 0.000 0.605 61 I N 0.763 121.137 120.570 -0.327 0.000 3.055 61 I HA -0.169 4.002 4.170 0.000 0.000 0.308 61 I C 0.600 176.612 176.117 -0.176 0.000 1.224 61 I CA 1.393 62.493 61.300 -0.333 0.000 1.443 61 I CB 0.582 38.133 38.000 -0.748 0.000 1.318 61 I HN 0.236 nan 8.210 nan 0.000 0.577 62 T N 6.750 121.271 114.554 -0.055 0.000 3.566 62 T HA 0.314 4.664 4.350 0.000 0.000 0.330 62 T C -0.546 174.163 174.700 0.014 0.000 0.877 62 T CA -0.736 61.375 62.100 0.017 0.000 1.030 62 T CB 0.060 68.953 68.868 0.042 0.000 1.033 62 T HN 0.351 nan 8.240 nan 0.000 0.463 63 L N 3.683 124.944 121.223 0.063 0.000 2.615 63 L HA 0.142 4.483 4.340 0.000 0.000 0.284 63 L C 0.919 177.785 176.870 -0.007 0.000 1.237 63 L CA -0.090 54.779 54.840 0.048 0.000 0.905 63 L CB 0.581 42.681 42.059 0.067 0.000 1.149 63 L HN 0.499 nan 8.230 nan 0.000 0.499 64 V N 4.068 123.988 119.914 0.010 0.000 2.180 64 V HA 0.139 4.259 4.120 0.000 0.000 0.265 64 V C 0.165 176.273 176.094 0.024 0.000 1.214 64 V CA -0.516 61.773 62.300 -0.017 0.000 1.130 64 V CB 0.820 32.640 31.823 -0.004 0.000 1.266 64 V HN 0.798 nan 8.190 nan 0.000 0.473 65 D N 4.298 124.704 120.400 0.011 0.000 2.472 65 D HA 0.438 5.078 4.640 0.000 0.000 0.237 65 D C 0.348 176.646 176.300 -0.003 0.000 1.141 65 D CA 0.851 54.864 54.000 0.021 0.000 0.875 65 D CB 1.279 42.089 40.800 0.017 0.000 1.192 65 D HN 0.737 nan 8.370 nan 0.000 0.450 66 A N 3.615 126.420 122.820 -0.025 0.000 2.324 66 A HA 0.544 4.864 4.320 0.000 0.000 0.330 66 A C -1.914 175.656 177.584 -0.024 0.000 1.165 66 A CA -1.089 50.907 52.037 -0.067 0.000 0.813 66 A CB 1.437 20.333 19.000 -0.173 0.000 1.197 66 A HN 0.662 nan 8.150 nan 0.000 0.484 67 P HA 0.256 nan 4.420 nan 0.000 0.274 67 P C 0.386 177.703 177.300 0.029 0.000 1.352 67 P CA 0.509 63.620 63.100 0.019 0.000 0.947 67 P CB 0.898 32.623 31.700 0.042 0.000 1.437 68 G N -0.152 108.662 108.800 0.022 0.000 2.788 68 G HA2 0.382 4.343 3.960 0.000 0.000 0.293 68 G HA3 0.382 4.343 3.960 0.000 0.000 0.293 68 G C 0.308 175.261 174.900 0.089 0.000 1.392 68 G CA -0.467 44.696 45.100 0.105 0.000 0.810 68 G HN 0.038 nan 8.290 nan 0.000 0.508 69 H N -0.570 118.485 119.070 -0.025 0.000 3.289 69 H HA 0.155 4.711 4.556 0.000 0.000 0.305 69 H C 2.270 177.609 175.328 0.018 0.000 0.993 69 H CA 1.473 57.526 56.048 0.007 0.000 1.066 69 H CB -1.045 28.724 29.762 0.011 0.000 1.665 69 H HN 0.594 nan 8.280 nan 0.000 0.933 70 A N 0.687 123.038 122.820 -0.781 0.000 2.169 70 A HA -0.103 4.217 4.320 0.000 0.000 0.212 70 A C 2.058 179.284 177.584 -0.596 0.000 1.153 70 A CA 0.884 52.608 52.037 -0.522 0.000 0.756 70 A CB -0.610 18.189 19.000 -0.335 0.000 0.813 70 A HN 0.754 nan 8.150 nan 0.000 0.471 71 D N 0.471 120.381 120.400 -0.817 0.000 2.263 71 D HA -0.182 4.458 4.640 0.000 0.000 0.208 71 D C 1.634 177.763 176.300 -0.284 0.000 0.971 71 D CA 1.297 55.064 54.000 -0.389 0.000 0.867 71 D CB -0.077 40.618 40.800 -0.174 0.000 0.929 71 D HN 0.549 nan 8.370 nan 0.000 0.492 72 L N -0.329 120.690 121.223 -0.340 0.000 2.131 72 L HA -0.076 4.264 4.340 0.000 0.000 0.206 72 L C 2.023 178.618 176.870 -0.458 0.000 1.087 72 L CA 0.344 54.937 54.840 -0.411 0.000 0.767 72 L CB -0.222 41.490 42.059 -0.578 0.000 0.917 72 L HN -0.172 nan 8.230 nan 0.000 0.441 73 I N 0.970 121.285 120.570 -0.425 0.000 2.546 73 I HA -0.426 3.744 4.170 0.000 0.000 0.199 73 I C 2.675 178.636 176.117 -0.260 0.000 0.936 73 I CA 2.133 63.233 61.300 -0.333 0.000 1.276 73 I CB -1.039 36.834 38.000 -0.213 0.000 0.989 73 I HN 0.446 nan 8.210 nan 0.000 0.371 74 R N 1.588 121.974 120.500 -0.190 0.000 2.293 74 R HA -0.361 3.980 4.340 0.000 0.000 0.245 74 R C 2.020 178.231 176.300 -0.148 0.000 1.105 74 R CA 2.551 58.566 56.100 -0.141 0.000 0.916 74 R CB -2.480 27.747 30.300 -0.120 0.000 0.963 74 R HN 0.517 nan 8.270 nan 0.000 0.429 75 A N 1.343 124.064 122.820 -0.165 0.000 1.958 75 A HA -0.152 4.168 4.320 0.000 0.000 0.221 75 A C 2.623 180.128 177.584 -0.131 0.000 1.178 75 A CA 2.491 54.444 52.037 -0.140 0.000 0.642 75 A CB -0.855 18.058 19.000 -0.145 0.000 0.816 75 A HN 0.334 nan 8.150 nan 0.000 0.453 76 V N -0.236 119.577 119.914 -0.169 0.000 2.261 76 V HA -0.229 3.891 4.120 0.000 0.000 0.246 76 V C 2.354 178.311 176.094 -0.228 0.000 1.047 76 V CA 2.457 64.674 62.300 -0.138 0.000 1.015 76 V CB -0.620 31.134 31.823 -0.116 0.000 0.642 76 V HN 0.376 nan 8.190 nan 0.000 0.446 77 V N 1.454 121.213 119.914 -0.258 0.000 2.235 77 V HA -0.341 3.780 4.120 0.000 0.000 0.244 77 V C 2.772 178.813 176.094 -0.088 0.000 1.036 77 V CA 3.210 65.386 62.300 -0.207 0.000 1.001 77 V CB -1.694 30.078 31.823 -0.085 0.000 0.643 77 V HN 0.855 nan 8.190 nan 0.000 0.463 78 S N 1.370 117.035 115.700 -0.059 0.000 2.432 78 S HA -0.227 4.244 4.470 0.000 0.000 0.243 78 S C 1.107 175.688 174.600 -0.032 0.000 1.069 78 S CA 1.576 59.755 58.200 -0.035 0.000 1.047 78 S CB -0.641 62.530 63.200 -0.050 0.000 0.854 78 S HN 1.275 nan 8.310 nan 0.000 0.474 79 A N -0.124 122.666 122.820 -0.050 0.000 3.317 79 A HA 0.865 5.185 4.320 0.000 0.000 0.307 79 A C 0.800 178.362 177.584 -0.037 0.000 1.003 79 A CA -0.090 51.926 52.037 -0.035 0.000 0.882 79 A CB 0.192 19.171 19.000 -0.035 0.000 1.136 79 A HN 0.577 nan 8.150 nan 0.000 0.488 80 A N 0.973 123.783 122.820 -0.017 0.000 2.099 80 A HA 0.205 4.525 4.320 0.000 0.000 0.206 80 A C 1.578 179.186 177.584 0.039 0.000 1.464 80 A CA 1.415 53.451 52.037 -0.001 0.000 0.603 80 A CB -0.689 18.415 19.000 0.172 0.000 1.056 80 A HN 0.578 nan 8.150 nan 0.000 0.492 81 D N -0.171 120.279 120.400 0.083 0.000 3.341 81 D HA -0.305 4.335 4.640 0.000 0.000 0.555 81 D C 1.638 177.962 176.300 0.039 0.000 1.144 81 D CA 2.410 56.447 54.000 0.061 0.000 1.558 81 D CB -1.067 39.761 40.800 0.045 0.000 0.293 81 D HN 0.317 nan 8.370 nan 0.000 0.645 82 I N 1.337 121.921 120.570 0.024 0.000 2.113 82 I HA -0.137 4.033 4.170 0.000 0.000 0.238 82 I C 1.550 177.675 176.117 0.014 0.000 1.070 82 I CA 0.475 61.787 61.300 0.021 0.000 1.332 82 I CB -1.020 36.990 38.000 0.017 0.000 1.044 82 I HN 0.152 nan 8.210 nan 0.000 0.402 83 I N 3.160 123.730 120.570 0.000 0.000 2.978 83 I HA -0.195 3.975 4.170 0.000 0.000 0.293 83 I C 1.270 177.375 176.117 -0.020 0.000 1.218 83 I CA 0.461 61.751 61.300 -0.017 0.000 1.393 83 I CB 0.045 38.025 38.000 -0.034 0.000 1.394 83 I HN 0.306 nan 8.210 nan 0.000 0.541 84 D N 5.416 125.806 120.400 -0.017 0.000 2.255 84 D HA 0.028 4.668 4.640 0.000 0.000 0.224 84 D C 1.053 177.329 176.300 -0.039 0.000 0.997 84 D CA 0.678 54.671 54.000 -0.012 0.000 0.906 84 D CB 0.476 41.283 40.800 0.012 0.000 1.047 84 D HN 0.370 nan 8.370 nan 0.000 0.458 85 L N 0.195 121.382 121.223 -0.059 0.000 2.985 85 L HA 0.570 4.910 4.340 0.000 0.000 0.201 85 L C -1.215 175.580 176.870 -0.125 0.000 1.291 85 L CA -0.200 54.590 54.840 -0.083 0.000 1.141 85 L CB 1.002 43.006 42.059 -0.091 0.000 2.131 85 L HN 0.149 nan 8.230 nan 0.000 0.538 86 A N 1.153 123.882 122.820 -0.151 0.000 2.158 86 A HA 0.354 4.674 4.320 0.000 0.000 0.289 86 A C -1.299 176.151 177.584 -0.223 0.000 0.995 86 A CA -0.620 51.269 52.037 -0.247 0.000 0.915 86 A CB -0.399 18.373 19.000 -0.380 0.000 1.002 86 A HN 0.534 nan 8.150 nan 0.000 0.343 87 L N 2.214 123.321 121.223 -0.193 0.000 2.439 87 L HA 0.672 5.012 4.340 0.000 0.000 0.259 87 L C 0.094 176.883 176.870 -0.135 0.000 1.129 87 L CA -0.652 54.114 54.840 -0.123 0.000 0.803 87 L CB 1.286 43.307 42.059 -0.063 0.000 1.161 87 L HN 0.688 nan 8.230 nan 0.000 0.462 88 I N 0.606 121.145 120.570 -0.053 0.000 2.569 88 I HA 0.272 4.442 4.170 0.000 0.000 0.290 88 I C -0.511 175.631 176.117 0.041 0.000 1.088 88 I CA -0.560 60.749 61.300 0.015 0.000 1.047 88 I CB 2.585 40.592 38.000 0.011 0.000 1.237 88 I HN 0.195 nan 8.210 nan 0.000 0.421 89 V N 7.245 127.215 119.914 0.093 0.000 2.881 89 V HA 0.517 4.637 4.120 0.000 0.000 0.303 89 V C -0.530 175.578 176.094 0.023 0.000 1.070 89 V CA 0.111 62.460 62.300 0.081 0.000 1.074 89 V CB 1.842 33.750 31.823 0.141 0.000 1.012 89 V HN 0.483 nan 8.190 nan 0.000 0.482 90 V N 4.293 124.220 119.914 0.023 0.000 2.915 90 V HA 0.290 4.410 4.120 0.000 0.000 0.282 90 V C -1.392 174.732 176.094 0.050 0.000 1.445 90 V CA -0.871 61.398 62.300 -0.052 0.000 0.953 90 V CB 2.242 34.029 31.823 -0.060 0.000 1.140 90 V HN 1.064 nan 8.190 nan 0.000 0.440 91 D N 5.215 125.697 120.400 0.136 0.000 2.316 91 D HA 0.655 5.295 4.640 0.000 0.000 0.245 91 D C 1.095 177.472 176.300 0.129 0.000 1.171 91 D CA 0.564 54.712 54.000 0.247 0.000 0.856 91 D CB 2.054 43.136 40.800 0.471 0.000 1.090 91 D HN 0.813 nan 8.370 nan 0.000 0.476 92 A N 5.351 128.225 122.820 0.091 0.000 1.863 92 A HA -0.301 4.019 4.320 0.000 0.000 0.218 92 A C 1.975 179.596 177.584 0.061 0.000 1.233 92 A CA 1.552 53.628 52.037 0.064 0.000 0.655 92 A CB -0.523 18.514 19.000 0.061 0.000 0.839 92 A HN 0.709 nan 8.150 nan 0.000 0.454 93 K N -0.926 119.512 120.400 0.064 0.000 2.211 93 K HA -0.176 4.144 4.320 0.000 0.000 0.204 93 K C 2.097 178.733 176.600 0.060 0.000 1.047 93 K CA 1.578 57.897 56.287 0.053 0.000 0.935 93 K CB -0.082 32.444 32.500 0.044 0.000 0.728 93 K HN 0.766 nan 8.250 nan 0.000 0.452 94 E N -0.376 119.881 120.200 0.094 0.000 2.022 94 E HA 0.004 4.354 4.350 0.000 0.000 0.190 94 E C -0.009 176.630 176.600 0.065 0.000 0.973 94 E CA 0.729 57.191 56.400 0.103 0.000 0.816 94 E CB 0.393 30.215 29.700 0.204 0.000 0.781 94 E HN 0.251 nan 8.360 nan 0.000 0.456 95 G N 1.907 110.737 108.800 0.049 0.000 3.363 95 G HA2 -0.082 3.878 3.960 0.000 0.000 0.685 95 G HA3 -0.082 3.878 3.960 0.000 0.000 0.685 95 G C -2.727 172.139 174.900 -0.057 0.000 1.199 95 G CA -0.511 44.585 45.100 -0.007 0.000 0.946 95 G HN 0.159 nan 8.290 nan 0.000 0.558 96 P HA -0.085 nan 4.420 nan 0.000 0.270 96 P C -0.318 176.882 177.300 -0.167 0.000 1.149 96 P CA 0.664 63.654 63.100 -0.183 0.000 0.752 96 P CB 0.546 32.174 31.700 -0.119 0.000 0.751 97 K N 1.698 121.950 120.400 -0.246 0.000 2.281 97 K HA 0.257 4.577 4.320 0.000 0.000 0.242 97 K C 1.805 178.229 176.600 -0.294 0.000 0.971 97 K CA -0.470 55.650 56.287 -0.277 0.000 0.834 97 K CB 0.895 33.099 32.500 -0.492 0.000 1.181 97 K HN 0.428 nan 8.250 nan 0.000 0.435 98 T N -0.026 114.389 114.554 -0.232 0.000 2.693 98 T HA -0.325 4.025 4.350 0.000 0.000 0.263 98 T C 1.644 176.222 174.700 -0.203 0.000 1.046 98 T CA 2.068 64.066 62.100 -0.169 0.000 1.160 98 T CB -0.218 68.569 68.868 -0.134 0.000 0.853 98 T HN 0.525 nan 8.240 nan 0.000 0.462 99 Q N 1.124 120.741 119.800 -0.306 0.000 2.170 99 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 99 Q C 2.358 178.025 176.000 -0.555 0.000 0.976 99 Q CA 2.010 57.612 55.803 -0.335 0.000 0.858 99 Q CB -1.014 27.652 28.738 -0.120 0.000 0.907 99 Q HN 0.712 nan 8.270 nan 0.000 0.433 100 T N -0.731 113.599 114.554 -0.373 0.000 2.849 100 T HA -0.096 4.254 4.350 0.000 0.000 0.270 100 T C 1.396 176.017 174.700 -0.131 0.000 1.066 100 T CA 0.973 62.924 62.100 -0.249 0.000 1.130 100 T CB -0.651 68.104 68.868 -0.188 0.000 0.864 100 T HN 0.535 nan 8.240 nan 0.000 0.481 101 G N 1.525 110.248 108.800 -0.127 0.000 2.752 101 G HA2 -0.131 3.829 3.960 0.000 0.000 0.209 101 G HA3 -0.131 3.829 3.960 0.000 0.000 0.209 101 G C 1.116 176.020 174.900 0.006 0.000 1.392 101 G CA 0.732 45.804 45.100 -0.047 0.000 0.873 101 G HN 0.445 nan 8.290 nan 0.000 0.586 102 E N -0.148 120.062 120.200 0.017 0.000 2.330 102 E HA -0.361 3.989 4.350 0.000 0.000 0.239 102 E C 2.160 178.852 176.600 0.153 0.000 1.097 102 E CA 2.268 58.713 56.400 0.075 0.000 1.031 102 E CB -0.436 29.326 29.700 0.103 0.000 0.885 102 E HN 0.556 nan 8.360 nan 0.000 0.479 103 H N -0.117 118.970 119.070 0.028 0.000 2.261 103 H HA -0.221 4.335 4.556 0.000 0.000 0.290 103 H C 2.125 177.486 175.328 0.056 0.000 1.081 103 H CA 1.756 57.860 56.048 0.094 0.000 1.196 103 H CB -0.696 29.152 29.762 0.143 0.000 1.350 103 H HN 0.159 nan 8.280 nan 0.000 0.498 104 M N -0.431 119.271 119.600 0.170 0.000 5.024 104 M HA -0.268 4.212 4.480 0.000 0.000 0.326 104 M C 2.357 178.656 176.300 -0.002 0.000 1.012 104 M CA 1.458 56.794 55.300 0.061 0.000 1.049 104 M CB -0.907 31.710 32.600 0.029 0.000 1.121 104 M HN 0.199 nan 8.290 nan 0.000 0.797 105 L N 0.106 121.293 121.223 -0.061 0.000 2.272 105 L HA -0.352 3.988 4.340 0.000 0.000 0.233 105 L C 2.400 179.067 176.870 -0.338 0.000 1.125 105 L CA 2.258 56.960 54.840 -0.230 0.000 0.851 105 L CB -1.632 40.234 42.059 -0.321 0.000 0.933 105 L HN 0.545 nan 8.230 nan 0.000 0.452 106 I N -0.771 119.684 120.570 -0.192 0.000 2.064 106 I HA -0.429 3.741 4.170 0.000 0.000 0.234 106 I C 2.639 178.835 176.117 0.132 0.000 1.019 106 I CA 1.738 63.028 61.300 -0.016 0.000 1.301 106 I CB -0.399 37.629 38.000 0.046 0.000 1.017 106 I HN 0.271 nan 8.210 nan 0.000 0.392 107 L N 0.229 121.496 121.223 0.074 0.000 2.026 107 L HA -0.379 3.962 4.340 0.000 0.000 0.231 107 L C 2.369 179.322 176.870 0.138 0.000 1.095 107 L CA 2.172 57.056 54.840 0.074 0.000 0.810 107 L CB -0.972 41.076 42.059 -0.018 0.000 0.909 107 L HN 0.417 nan 8.230 nan 0.000 0.444 108 D N -0.867 119.581 120.400 0.080 0.000 2.177 108 D HA -0.269 4.371 4.640 0.000 0.000 0.189 108 D C 2.042 178.417 176.300 0.124 0.000 1.002 108 D CA 1.888 55.946 54.000 0.098 0.000 0.845 108 D CB -0.165 40.703 40.800 0.113 0.000 0.960 108 D HN 0.317 nan 8.370 nan 0.000 0.447 109 H N -1.472 117.542 119.070 -0.092 0.000 2.444 109 H HA -0.178 4.378 4.556 0.000 0.000 0.294 109 H C 1.529 176.606 175.328 -0.419 0.000 1.125 109 H CA 1.263 57.047 56.048 -0.441 0.000 1.230 109 H CB -0.546 28.897 29.762 -0.531 0.000 1.361 109 H HN 0.302 nan 8.280 nan 0.000 0.508 110 F N -0.877 119.058 119.950 -0.025 0.000 2.664 110 F HA 0.169 4.696 4.527 0.000 0.000 0.303 110 F C 0.896 176.686 175.800 -0.016 0.000 1.092 110 F CA -0.080 57.916 58.000 -0.008 0.000 1.305 110 F CB -0.273 38.732 39.000 0.010 0.000 1.054 110 F HN 0.043 nan 8.300 nan 0.000 0.565 111 N N 1.437 120.193 118.700 0.092 0.000 2.725 111 N HA -0.213 4.527 4.740 0.000 0.000 0.251 111 N C -0.733 174.815 175.510 0.062 0.000 1.031 111 N CA -0.042 53.034 53.050 0.043 0.000 0.720 111 N CB -0.849 37.641 38.487 0.004 0.000 0.930 111 N HN 0.188 nan 8.380 nan 0.000 0.543 112 I N 1.629 122.240 120.570 0.067 0.000 2.412 112 I HA 0.267 4.437 4.170 0.000 0.000 0.279 112 I C -1.866 174.243 176.117 -0.014 0.000 1.063 112 I CA -1.780 59.534 61.300 0.022 0.000 1.193 112 I CB 0.834 38.837 38.000 0.005 0.000 1.370 112 I HN -0.011 nan 8.210 nan 0.000 0.479 113 P HA -0.015 nan 4.420 nan 0.000 0.263 113 P C -0.656 176.614 177.300 -0.050 0.000 1.168 113 P CA 0.524 63.611 63.100 -0.021 0.000 0.759 113 P CB 0.831 32.521 31.700 -0.018 0.000 0.782 114 I N 0.129 120.671 120.570 -0.048 0.000 3.343 114 I HA 0.684 4.854 4.170 0.000 0.000 0.315 114 I C -0.927 175.156 176.117 -0.057 0.000 1.153 114 I CA -1.447 59.808 61.300 -0.074 0.000 0.952 114 I CB 2.056 40.002 38.000 -0.090 0.000 1.287 114 I HN 0.151 nan 8.210 nan 0.000 0.472 115 I N 2.486 123.017 120.570 -0.065 0.000 2.534 115 I HA 0.313 4.483 4.170 0.000 0.000 0.286 115 I C -0.855 175.238 176.117 -0.041 0.000 1.094 115 I CA -1.038 60.233 61.300 -0.048 0.000 1.055 115 I CB 2.041 40.011 38.000 -0.049 0.000 1.225 115 I HN 0.381 nan 8.210 nan 0.000 0.435 116 V N 6.871 126.768 119.914 -0.029 0.000 2.557 116 V HA 0.013 4.133 4.120 0.000 0.000 0.301 116 V C 0.266 176.349 176.094 -0.019 0.000 1.026 116 V CA 0.029 62.317 62.300 -0.020 0.000 1.137 116 V CB 0.884 32.698 31.823 -0.014 0.000 0.917 116 V HN 0.391 nan 8.190 nan 0.000 0.484 117 V N 6.814 126.721 119.914 -0.011 0.000 2.357 117 V HA 0.378 4.498 4.120 0.000 0.000 0.284 117 V C 0.101 176.200 176.094 0.007 0.000 1.018 117 V CA -0.489 61.807 62.300 -0.007 0.000 0.841 117 V CB 1.580 33.401 31.823 -0.004 0.000 0.991 117 V HN 0.614 nan 8.190 nan 0.000 0.437 118 I N 5.509 126.085 120.570 0.009 0.000 2.301 118 I HA 0.284 4.454 4.170 0.000 0.000 0.292 118 I C 0.792 176.937 176.117 0.046 0.000 1.046 118 I CA 0.294 61.611 61.300 0.028 0.000 1.282 118 I CB 1.210 39.229 38.000 0.031 0.000 1.409 118 I HN 0.693 nan 8.210 nan 0.000 0.484 119 T N 2.748 117.339 114.554 0.062 0.000 2.937 119 T HA 0.405 4.756 4.350 0.000 0.000 0.283 119 T C 0.506 175.255 174.700 0.082 0.000 1.012 119 T CA -0.628 61.516 62.100 0.073 0.000 0.997 119 T CB 1.624 70.541 68.868 0.082 0.000 1.136 119 T HN 0.639 nan 8.240 nan 0.000 0.551 120 K N 0.320 120.763 120.400 0.073 0.000 3.020 120 K HA -0.186 4.134 4.320 0.000 0.000 0.266 120 K C 1.400 178.040 176.600 0.066 0.000 1.067 120 K CA 0.670 56.995 56.287 0.063 0.000 0.780 120 K CB -2.008 30.527 32.500 0.059 0.000 1.220 120 K HN 0.657 nan 8.250 nan 0.000 0.483 121 S N 0.609 116.360 115.700 0.084 0.000 2.465 121 S HA -0.206 4.264 4.470 0.000 0.000 0.241 121 S C 1.456 176.099 174.600 0.072 0.000 1.000 121 S CA 1.842 60.100 58.200 0.096 0.000 0.964 121 S CB -0.275 63.018 63.200 0.155 0.000 0.763 121 S HN 0.665 nan 8.310 nan 0.000 0.512 122 D N 3.137 123.572 120.400 0.058 0.000 2.077 122 D HA -0.162 4.479 4.640 0.000 0.000 0.196 122 D C 1.196 177.504 176.300 0.012 0.000 0.986 122 D CA 1.127 55.141 54.000 0.024 0.000 0.829 122 D CB -0.720 40.092 40.800 0.021 0.000 0.983 122 D HN 0.444 nan 8.370 nan 0.000 0.453 123 N N 1.038 119.749 118.700 0.018 0.000 2.509 123 N HA 0.133 4.874 4.740 0.000 0.000 0.239 123 N C -0.736 174.784 175.510 0.017 0.000 1.215 123 N CA -0.177 52.881 53.050 0.012 0.000 0.882 123 N CB 0.004 38.497 38.487 0.011 0.000 1.189 123 N HN 0.364 nan 8.380 nan 0.000 0.490 124 A N -0.667 122.165 122.820 0.020 0.000 2.340 124 A HA 0.778 5.098 4.320 0.000 0.000 0.331 124 A C 0.298 177.891 177.584 0.014 0.000 1.140 124 A CA -0.598 51.453 52.037 0.023 0.000 0.801 124 A CB 1.069 20.090 19.000 0.036 0.000 1.234 124 A HN 0.277 nan 8.150 nan 0.000 0.469 125 G N 0.810 109.619 108.800 0.014 0.000 2.322 125 G HA2 0.445 4.405 3.960 0.000 0.000 0.309 125 G HA3 0.445 4.405 3.960 0.000 0.000 0.309 125 G C 0.713 175.620 174.900 0.011 0.000 1.121 125 G CA 0.497 45.602 45.100 0.008 0.000 0.886 125 G HN 0.844 nan 8.290 nan 0.000 0.447 126 T N 2.309 116.867 114.554 0.008 0.000 2.041 126 T HA -0.339 4.012 4.350 0.000 0.000 0.171 126 T C 1.998 176.707 174.700 0.015 0.000 1.787 126 T CA 1.885 63.991 62.100 0.011 0.000 0.997 126 T CB -0.442 68.429 68.868 0.006 0.000 0.822 126 T HN 0.617 nan 8.240 nan 0.000 0.410 127 E N 1.198 121.404 120.200 0.011 0.000 2.147 127 E HA -0.212 4.138 4.350 0.000 0.000 0.199 127 E C 2.185 178.793 176.600 0.014 0.000 1.005 127 E CA 1.323 57.730 56.400 0.012 0.000 0.810 127 E CB -0.509 29.197 29.700 0.009 0.000 0.736 127 E HN 0.666 nan 8.360 nan 0.000 0.460 128 E N -0.001 120.208 120.200 0.015 0.000 2.219 128 E HA -0.165 4.185 4.350 0.000 0.000 0.198 128 E C 2.044 178.658 176.600 0.022 0.000 0.998 128 E CA 0.693 57.104 56.400 0.018 0.000 0.818 128 E CB -0.002 29.709 29.700 0.019 0.000 0.741 128 E HN 0.317 nan 8.360 nan 0.000 0.477 129 I N -0.233 120.352 120.570 0.025 0.000 2.512 129 I HA -0.151 4.019 4.170 0.000 0.000 0.247 129 I C 2.303 178.435 176.117 0.025 0.000 1.094 129 I CA 0.284 61.602 61.300 0.030 0.000 1.427 129 I CB -0.177 37.847 38.000 0.040 0.000 1.149 129 I HN -0.089 nan 8.210 nan 0.000 0.438 130 K N 0.950 121.364 120.400 0.023 0.000 2.097 130 K HA -0.314 4.006 4.320 0.000 0.000 0.214 130 K C 2.330 178.939 176.600 0.015 0.000 1.052 130 K CA 2.136 58.434 56.287 0.019 0.000 0.932 130 K CB -0.254 32.255 32.500 0.016 0.000 0.716 130 K HN 0.226 nan 8.250 nan 0.000 0.455 131 R N 0.147 120.655 120.500 0.013 0.000 2.064 131 R HA -0.141 4.200 4.340 0.000 0.000 0.228 131 R C 2.261 178.566 176.300 0.009 0.000 1.144 131 R CA 2.237 58.343 56.100 0.010 0.000 0.932 131 R CB -1.045 29.261 30.300 0.009 0.000 0.833 131 R HN 0.128 nan 8.270 nan 0.000 0.429 132 T N 0.778 115.339 114.554 0.012 0.000 2.653 132 T HA -0.242 4.108 4.350 0.000 0.000 0.268 132 T C 1.742 176.446 174.700 0.006 0.000 1.035 132 T CA 2.146 64.251 62.100 0.009 0.000 1.154 132 T CB -0.287 68.591 68.868 0.016 0.000 0.862 132 T HN 0.550 nan 8.240 nan 0.000 0.441 133 E N 0.125 120.333 120.200 0.012 0.000 2.058 133 E HA -0.194 4.156 4.350 0.000 0.000 0.194 133 E C 2.291 178.895 176.600 0.006 0.000 0.997 133 E CA 1.610 58.016 56.400 0.010 0.000 0.801 133 E CB -0.340 29.370 29.700 0.016 0.000 0.746 133 E HN 0.692 nan 8.360 nan 0.000 0.450 134 M N 0.483 120.087 119.600 0.006 0.000 2.213 134 M HA -0.153 4.327 4.480 0.000 0.000 0.263 134 M C 1.780 178.080 176.300 0.001 0.000 1.062 134 M CA 1.421 56.723 55.300 0.004 0.000 1.105 134 M CB -0.155 32.448 32.600 0.005 0.000 1.385 134 M HN 0.168 nan 8.290 nan 0.000 0.417 135 I N 0.277 120.847 120.570 -0.001 0.000 2.086 135 I HA -0.284 3.887 4.170 0.000 0.000 0.233 135 I C 2.508 178.622 176.117 -0.006 0.000 1.060 135 I CA 1.176 62.473 61.300 -0.005 0.000 1.326 135 I CB -0.615 37.380 38.000 -0.009 0.000 1.067 135 I HN 0.326 nan 8.210 nan 0.000 0.398 136 M N 1.181 120.776 119.600 -0.009 0.000 2.190 136 M HA -0.334 4.146 4.480 0.000 0.000 0.252 136 M C 2.067 178.364 176.300 -0.004 0.000 1.076 136 M CA 2.099 57.393 55.300 -0.010 0.000 1.079 136 M CB -0.720 31.874 32.600 -0.010 0.000 1.303 136 M HN 0.068 nan 8.290 nan 0.000 0.412 137 K N -0.538 119.861 120.400 -0.002 0.000 2.005 137 K HA -0.228 4.093 4.320 0.000 0.000 0.229 137 K C 2.101 178.702 176.600 0.001 0.000 1.050 137 K CA 2.767 59.054 56.287 -0.000 0.000 0.994 137 K CB -1.496 31.005 32.500 0.001 0.000 0.736 137 K HN 0.356 nan 8.250 nan 0.000 0.448 138 S N -0.553 115.147 115.700 0.000 0.000 2.400 138 S HA -0.087 4.383 4.470 0.000 0.000 0.232 138 S C 1.965 176.567 174.600 0.003 0.000 1.025 138 S CA 1.432 59.633 58.200 0.001 0.000 0.993 138 S CB -0.474 62.726 63.200 -0.000 0.000 0.808 138 S HN 0.395 nan 8.310 nan 0.000 0.478 139 I N 0.996 121.567 120.570 0.001 0.000 2.194 139 I HA -0.238 3.932 4.170 0.000 0.000 0.246 139 I C 1.945 178.067 176.117 0.009 0.000 1.093 139 I CA 1.252 62.554 61.300 0.003 0.000 1.355 139 I CB -0.394 37.605 38.000 -0.003 0.000 1.046 139 I HN 0.302 nan 8.210 nan 0.000 0.413 140 L N -0.041 121.186 121.223 0.008 0.000 2.362 140 L HA -0.165 4.175 4.340 0.000 0.000 0.219 140 L C 2.524 179.404 176.870 0.018 0.000 1.134 140 L CA 0.751 55.599 54.840 0.014 0.000 0.807 140 L CB -0.552 41.513 42.059 0.010 0.000 0.927 140 L HN 0.251 nan 8.230 nan 0.000 0.447 141 Q N -0.489 119.317 119.800 0.011 0.000 2.119 141 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 141 Q C 2.579 178.584 176.000 0.009 0.000 0.972 141 Q CA 1.704 57.511 55.803 0.008 0.000 0.847 141 Q CB -0.565 28.175 28.738 0.003 0.000 0.903 141 Q HN 0.563 nan 8.270 nan 0.000 0.433 142 S N 0.382 116.091 115.700 0.015 0.000 2.442 142 S HA -0.089 4.381 4.470 0.000 0.000 0.236 142 S C 1.276 175.899 174.600 0.040 0.000 1.007 142 S CA 1.124 59.338 58.200 0.023 0.000 0.965 142 S CB -0.294 62.923 63.200 0.028 0.000 0.773 142 S HN 0.487 nan 8.310 nan 0.000 0.504 143 T N -0.890 113.694 114.554 0.050 0.000 2.824 143 T HA 0.271 4.621 4.350 0.000 0.000 0.277 143 T C 0.942 175.701 174.700 0.098 0.000 0.975 143 T CA -0.472 61.683 62.100 0.091 0.000 0.966 143 T CB 0.600 69.523 68.868 0.092 0.000 1.054 143 T HN 0.362 nan 8.240 nan 0.000 0.533 144 H N 1.239 120.342 119.070 0.055 0.000 2.480 144 H HA 0.034 4.590 4.556 0.000 0.000 0.305 144 H C 2.055 177.402 175.328 0.031 0.000 1.035 144 H CA 2.265 58.339 56.048 0.044 0.000 1.221 144 H CB -0.180 29.614 29.762 0.053 0.000 1.449 144 H HN 0.666 nan 8.280 nan 0.000 0.597 145 N N 0.976 119.837 118.700 0.268 0.000 2.207 145 N HA -0.073 4.667 4.740 0.000 0.000 0.182 145 N C 2.285 177.847 175.510 0.086 0.000 1.020 145 N CA 0.626 53.765 53.050 0.149 0.000 0.858 145 N CB -0.131 38.404 38.487 0.081 0.000 0.991 145 N HN 0.312 nan 8.380 nan 0.000 0.427 146 L N 1.268 122.536 121.223 0.075 0.000 2.189 146 L HA -0.164 4.176 4.340 0.000 0.000 0.214 146 L C 2.228 179.121 176.870 0.038 0.000 1.097 146 L CA 0.881 55.747 54.840 0.043 0.000 0.764 146 L CB -0.751 41.330 42.059 0.037 0.000 0.900 146 L HN 0.112 nan 8.230 nan 0.000 0.436 147 K N 1.935 122.367 120.400 0.052 0.000 2.528 147 K HA -0.298 4.022 4.320 0.000 0.000 0.204 147 K C 0.500 177.112 176.600 0.020 0.000 0.852 147 K CA 2.520 58.827 56.287 0.034 0.000 0.955 147 K CB -0.591 31.928 32.500 0.032 0.000 1.245 147 K HN 0.818 nan 8.250 nan 0.000 0.546 148 N N -1.740 116.971 118.700 0.018 0.000 2.648 148 N HA 0.294 5.034 4.740 0.000 0.000 0.261 148 N C -0.547 174.967 175.510 0.007 0.000 1.138 148 N CA -0.437 52.619 53.050 0.010 0.000 0.804 148 N CB 2.095 40.587 38.487 0.008 0.000 1.237 148 N HN -0.025 nan 8.380 nan 0.000 0.532 149 S N 1.202 116.904 115.700 0.002 0.000 2.349 149 S HA 0.354 4.824 4.470 0.000 0.000 0.167 149 S C 0.012 174.607 174.600 -0.009 0.000 1.027 149 S CA 0.284 58.481 58.200 -0.004 0.000 1.284 149 S CB 0.135 63.329 63.200 -0.010 0.000 0.774 149 S HN 0.650 nan 8.310 nan 0.000 0.448 150 S N 0.691 116.383 115.700 -0.013 0.000 2.570 150 S HA 0.433 4.903 4.470 0.000 0.000 0.286 150 S C -1.563 173.027 174.600 -0.016 0.000 1.143 150 S CA -0.633 57.558 58.200 -0.016 0.000 0.921 150 S CB 1.307 64.493 63.200 -0.022 0.000 1.108 150 S HN 0.294 nan 8.310 nan 0.000 0.456 151 I N 3.329 123.891 120.570 -0.013 0.000 2.503 151 I HA 0.426 4.596 4.170 0.000 0.000 0.277 151 I C -0.559 175.550 176.117 -0.014 0.000 1.078 151 I CA -0.419 60.874 61.300 -0.011 0.000 1.184 151 I CB -0.278 37.720 38.000 -0.004 0.000 1.353 151 I HN 0.619 nan 8.210 nan 0.000 0.490 152 I N 7.359 127.916 120.570 -0.023 0.000 2.412 152 I HA 0.410 4.581 4.170 0.000 0.000 0.296 152 I C -2.312 173.788 176.117 -0.028 0.000 0.987 152 I CA -1.789 59.490 61.300 -0.034 0.000 1.180 152 I CB 2.748 40.713 38.000 -0.058 0.000 1.340 152 I HN 0.211 nan 8.210 nan 0.000 0.455 153 P HA 0.390 nan 4.420 nan 0.000 0.303 153 P C -1.311 175.973 177.300 -0.026 0.000 1.370 153 P CA -0.438 62.669 63.100 0.013 0.000 0.854 153 P CB 1.119 32.858 31.700 0.066 0.000 0.946 154 I N -0.153 120.420 120.570 0.004 0.000 2.545 154 I HA 0.503 4.673 4.170 0.000 0.000 0.292 154 I C 0.191 176.377 176.117 0.115 0.000 1.040 154 I CA -1.244 60.053 61.300 -0.006 0.000 1.068 154 I CB 1.836 39.809 38.000 -0.045 0.000 1.251 154 I HN 0.131 nan 8.210 nan 0.000 0.424 155 S N 4.435 120.268 115.700 0.221 0.000 3.072 155 S HA 0.489 4.959 4.470 0.000 0.000 0.306 155 S C 1.617 176.289 174.600 0.120 0.000 1.207 155 S CA 0.014 58.335 58.200 0.200 0.000 1.008 155 S CB -0.508 62.847 63.200 0.258 0.000 1.390 155 S HN 1.037 nan 8.310 nan 0.000 0.523 156 A N 5.484 128.352 122.820 0.081 0.000 2.016 156 A HA -0.285 4.035 4.320 0.000 0.000 0.225 156 A C 2.096 179.712 177.584 0.054 0.000 1.230 156 A CA 2.472 54.541 52.037 0.054 0.000 0.678 156 A CB -0.601 18.424 19.000 0.043 0.000 0.826 156 A HN 0.946 nan 8.150 nan 0.000 0.484 157 K N -2.123 118.313 120.400 0.059 0.000 2.190 157 K HA 0.005 4.326 4.320 0.000 0.000 0.202 157 K C 1.592 178.228 176.600 0.061 0.000 1.045 157 K CA 1.232 57.549 56.287 0.050 0.000 0.976 157 K CB -0.753 31.767 32.500 0.033 0.000 0.849 157 K HN 0.362 nan 8.250 nan 0.000 0.468 158 T N -1.049 113.549 114.554 0.073 0.000 3.361 158 T HA 0.155 4.505 4.350 0.000 0.000 0.251 158 T C 1.273 176.045 174.700 0.119 0.000 1.131 158 T CA 0.292 62.438 62.100 0.077 0.000 1.001 158 T CB -0.758 68.149 68.868 0.066 0.000 1.003 158 T HN 0.538 nan 8.240 nan 0.000 0.558 159 G N 1.354 110.223 108.800 0.115 0.000 2.337 159 G HA2 -0.315 3.645 3.960 0.000 0.000 0.290 159 G HA3 -0.315 3.645 3.960 0.000 0.000 0.290 159 G C -0.066 174.927 174.900 0.155 0.000 1.003 159 G CA 0.185 45.358 45.100 0.122 0.000 0.825 159 G HN 0.733 nan 8.290 nan 0.000 0.509 160 F N 1.050 121.012 119.950 0.020 0.000 2.579 160 F HA 0.333 4.860 4.527 0.000 0.000 0.397 160 F C 1.584 177.394 175.800 0.018 0.000 1.027 160 F CA 0.717 58.726 58.000 0.015 0.000 1.217 160 F CB 0.113 39.120 39.000 0.011 0.000 0.986 160 F HN 0.974 nan 8.300 nan 0.000 0.551 161 G N 4.456 112.889 108.800 -0.610 0.000 2.256 161 G HA2 -0.358 3.603 3.960 0.000 0.000 0.279 161 G HA3 -0.358 3.603 3.960 0.000 0.000 0.279 161 G C 1.238 175.961 174.900 -0.295 0.000 0.998 161 G CA 0.949 45.657 45.100 -0.654 0.000 0.720 161 G HN 1.263 nan 8.290 nan 0.000 0.521 162 V N 1.387 121.221 119.914 -0.134 0.000 2.250 162 V HA -0.352 3.768 4.120 0.000 0.000 0.253 162 V C 2.698 178.766 176.094 -0.043 0.000 1.065 162 V CA 3.722 65.995 62.300 -0.044 0.000 1.039 162 V CB -0.700 31.175 31.823 0.087 0.000 0.647 162 V HN 0.799 nan 8.190 nan 0.000 0.446 163 D N -0.113 120.273 120.400 -0.023 0.000 2.205 163 D HA -0.341 4.299 4.640 0.000 0.000 0.190 163 D C 2.064 178.339 176.300 -0.042 0.000 1.002 163 D CA 2.070 56.061 54.000 -0.014 0.000 0.848 163 D CB -1.028 39.762 40.800 -0.017 0.000 0.975 163 D HN 0.692 nan 8.370 nan 0.000 0.449 164 E N -0.350 119.800 120.200 -0.083 0.000 2.208 164 E HA -0.268 4.082 4.350 0.000 0.000 0.202 164 E C 1.945 178.504 176.600 -0.069 0.000 1.014 164 E CA 0.801 57.153 56.400 -0.081 0.000 0.819 164 E CB -0.177 29.450 29.700 -0.122 0.000 0.735 164 E HN 0.285 nan 8.360 nan 0.000 0.469 165 L N 1.484 122.660 121.223 -0.079 0.000 1.976 165 L HA -0.217 4.123 4.340 0.000 0.000 0.209 165 L C 2.039 178.886 176.870 -0.038 0.000 1.071 165 L CA 2.012 56.815 54.840 -0.063 0.000 0.746 165 L CB -0.614 41.405 42.059 -0.067 0.000 0.890 165 L HN -0.017 nan 8.230 nan 0.000 0.432 166 K N -0.163 120.225 120.400 -0.020 0.000 2.001 166 K HA -0.287 4.033 4.320 0.000 0.000 0.223 166 K C 1.729 178.325 176.600 -0.006 0.000 1.055 166 K CA 2.147 58.439 56.287 0.009 0.000 0.965 166 K CB -0.850 31.675 32.500 0.042 0.000 0.730 166 K HN 0.445 nan 8.250 nan 0.000 0.449 167 N N 0.996 119.693 118.700 -0.005 0.000 2.067 167 N HA -0.288 4.452 4.740 0.000 0.000 0.172 167 N C 1.590 177.085 175.510 -0.026 0.000 0.861 167 N CA 1.976 55.020 53.050 -0.010 0.000 0.874 167 N CB -0.771 37.708 38.487 -0.013 0.000 1.002 167 N HN 0.108 nan 8.380 nan 0.000 0.932 168 L N 1.213 122.417 121.223 -0.032 0.000 2.010 168 L HA -0.201 4.139 4.340 0.000 0.000 0.219 168 L C 1.842 178.678 176.870 -0.057 0.000 1.077 168 L CA 1.580 56.397 54.840 -0.039 0.000 0.773 168 L CB -1.008 41.026 42.059 -0.040 0.000 0.892 168 L HN 0.417 nan 8.230 nan 0.000 0.436 169 I N -0.968 119.566 120.570 -0.059 0.000 2.290 169 I HA -0.394 3.776 4.170 0.000 0.000 0.253 169 I C 2.339 178.366 176.117 -0.150 0.000 1.112 169 I CA 2.032 63.281 61.300 -0.085 0.000 1.377 169 I CB -0.501 37.470 38.000 -0.048 0.000 1.060 169 I HN 0.384 nan 8.210 nan 0.000 0.428 170 I N 0.178 120.670 120.570 -0.130 0.000 2.260 170 I HA -0.187 3.983 4.170 0.000 0.000 0.237 170 I C 2.656 178.696 176.117 -0.128 0.000 1.075 170 I CA 1.589 62.774 61.300 -0.192 0.000 1.376 170 I CB -1.076 36.874 38.000 -0.084 0.000 1.107 170 I HN 0.181 nan 8.210 nan 0.000 0.420 171 T N -0.066 114.455 114.554 -0.055 0.000 2.680 171 T HA -0.247 4.103 4.350 0.000 0.000 0.268 171 T C 1.798 176.479 174.700 -0.032 0.000 1.033 171 T CA 2.282 64.368 62.100 -0.023 0.000 1.152 171 T CB -1.278 67.582 68.868 -0.013 0.000 0.859 171 T HN 0.372 nan 8.240 nan 0.000 0.452 172 T N 3.021 117.541 114.554 -0.057 0.000 2.595 172 T HA -0.017 4.333 4.350 0.000 0.000 0.264 172 T C 2.022 176.688 174.700 -0.057 0.000 1.058 172 T CA 1.361 63.429 62.100 -0.053 0.000 1.166 172 T CB -0.750 68.078 68.868 -0.068 0.000 0.863 172 T HN 0.281 nan 8.240 nan 0.000 0.415 173 L N 1.151 122.299 121.223 -0.125 0.000 1.978 173 L HA -0.242 4.098 4.340 0.000 0.000 0.218 173 L C 2.523 179.408 176.870 0.025 0.000 1.075 173 L CA 1.737 56.496 54.840 -0.135 0.000 0.767 173 L CB -1.006 40.731 42.059 -0.536 0.000 0.890 173 L HN 0.259 nan 8.230 nan 0.000 0.434 174 N N 0.262 118.989 118.700 0.044 0.000 2.334 174 N HA -0.191 4.550 4.740 0.000 0.000 0.187 174 N C 1.077 176.632 175.510 0.075 0.000 1.016 174 N CA 1.291 54.412 53.050 0.118 0.000 0.879 174 N CB -0.454 38.091 38.487 0.097 0.000 0.965 174 N HN 0.481 nan 8.380 nan 0.000 0.438 175 N N -0.684 118.041 118.700 0.041 0.000 2.235 175 N HA 0.250 4.990 4.740 0.000 0.000 0.209 175 N C -0.531 174.997 175.510 0.031 0.000 1.122 175 N CA -0.323 52.746 53.050 0.032 0.000 0.845 175 N CB 0.571 39.068 38.487 0.018 0.000 1.004 175 N HN 0.119 nan 8.380 nan 0.000 0.499 176 A N 1.105 123.949 122.820 0.041 0.000 2.306 176 A HA 0.332 4.652 4.320 0.000 0.000 0.330 176 A C -0.365 177.248 177.584 0.049 0.000 1.146 176 A CA -0.458 51.602 52.037 0.038 0.000 0.827 176 A CB 0.992 20.010 19.000 0.031 0.000 1.178 176 A HN 0.212 nan 8.150 nan 0.000 0.490 177 E N 2.162 122.385 120.200 0.038 0.000 2.055 177 E HA 0.404 4.754 4.350 0.000 0.000 0.274 177 E C -1.121 175.502 176.600 0.038 0.000 0.949 177 E CA -0.467 55.955 56.400 0.036 0.000 0.775 177 E CB 0.385 30.101 29.700 0.027 0.000 1.097 177 E HN 0.469 nan 8.360 nan 0.000 0.404 178 I N 6.434 127.031 120.570 0.046 0.000 2.321 178 I HA 0.298 4.469 4.170 0.000 0.000 0.291 178 I C -0.305 175.832 176.117 0.034 0.000 0.998 178 I CA -0.814 60.513 61.300 0.045 0.000 1.227 178 I CB 1.025 39.063 38.000 0.063 0.000 1.368 178 I HN 0.583 nan 8.210 nan 0.000 0.466 179 I N 6.294 126.881 120.570 0.029 0.000 2.560 179 I HA 0.242 4.412 4.170 0.000 0.000 0.278 179 I C 0.066 176.197 176.117 0.023 0.000 1.089 179 I CA -0.743 60.570 61.300 0.023 0.000 1.086 179 I CB 0.900 38.913 38.000 0.020 0.000 1.202 179 I HN 0.369 nan 8.210 nan 0.000 0.471 180 R N 2.972 123.484 120.500 0.021 0.000 2.502 180 R HA -0.006 4.334 4.340 0.000 0.000 0.292 180 R C 0.335 176.646 176.300 0.018 0.000 0.998 180 R CA -0.155 55.957 56.100 0.021 0.000 1.056 180 R CB 0.227 30.539 30.300 0.020 0.000 0.939 180 R HN 0.502 nan 8.270 nan 0.000 0.411 181 N N 2.008 120.718 118.700 0.018 0.000 2.402 181 N HA -0.047 4.694 4.740 0.000 0.000 0.259 181 N C 0.611 176.131 175.510 0.017 0.000 1.167 181 N CA 0.319 53.381 53.050 0.020 0.000 0.949 181 N CB 0.843 39.344 38.487 0.024 0.000 1.212 181 N HN 0.538 nan 8.380 nan 0.000 0.493 182 T N 2.446 117.014 114.554 0.022 0.000 2.914 182 T HA 0.041 4.391 4.350 0.000 0.000 0.240 182 T C 0.795 175.517 174.700 0.037 0.000 1.025 182 T CA 0.659 62.775 62.100 0.026 0.000 1.198 182 T CB -0.382 68.497 68.868 0.018 0.000 0.892 182 T HN 0.548 nan 8.240 nan 0.000 0.417 183 E N 2.173 122.395 120.200 0.037 0.000 2.474 183 E HA -0.075 4.275 4.350 0.000 0.000 0.207 183 E C 0.799 177.443 176.600 0.074 0.000 1.087 183 E CA 0.642 57.069 56.400 0.047 0.000 0.894 183 E CB -0.252 29.471 29.700 0.038 0.000 0.827 183 E HN 0.605 nan 8.360 nan 0.000 0.575 184 S N -0.761 114.993 115.700 0.090 0.000 2.690 184 S HA 0.346 4.816 4.470 0.000 0.000 0.285 184 S C 0.134 174.852 174.600 0.196 0.000 1.135 184 S CA -1.037 57.261 58.200 0.163 0.000 1.020 184 S CB 0.074 63.388 63.200 0.190 0.000 1.159 184 S HN 0.280 nan 8.310 nan 0.000 0.534 185 Y N -0.235 120.099 120.300 0.057 0.000 2.397 185 Y HA 0.537 5.087 4.550 0.000 0.000 0.335 185 Y C -0.107 175.856 175.900 0.106 0.000 1.213 185 Y CA -1.497 56.651 58.100 0.079 0.000 1.391 185 Y CB 0.139 38.630 38.460 0.052 0.000 1.293 185 Y HN 0.536 nan 8.280 nan 0.000 0.557 186 F N 4.721 124.546 119.950 -0.209 0.000 2.504 186 F HA 0.297 4.825 4.527 0.000 0.000 0.369 186 F C -0.302 175.236 175.800 -0.436 0.000 1.082 186 F CA -0.664 57.163 58.000 -0.287 0.000 1.216 186 F CB 0.502 39.434 39.000 -0.114 0.000 1.108 186 F HN 0.604 nan 8.300 nan 0.000 0.554 187 K N 8.873 128.445 120.400 -1.379 0.000 2.507 187 K HA 0.318 4.638 4.320 0.000 0.000 0.253 187 K C -1.383 174.594 176.600 -1.037 0.000 0.969 187 K CA -0.609 55.010 56.287 -1.112 0.000 0.908 187 K CB 0.866 32.915 32.500 -0.752 0.000 1.127 187 K HN 0.807 nan 8.250 nan 0.000 0.437 188 M N 7.238 126.306 119.600 -0.888 0.000 2.067 188 M HA 0.349 4.829 4.480 0.000 0.000 0.286 188 M C -2.705 173.501 176.300 -0.157 0.000 0.922 188 M CA -1.837 53.221 55.300 -0.403 0.000 0.937 188 M CB 1.965 34.489 32.600 -0.128 0.000 1.550 188 M HN 0.336 nan 8.290 nan 0.000 0.433 189 P HA 0.368 nan 4.420 nan 0.000 0.276 189 P C -1.231 176.055 177.300 -0.023 0.000 1.252 189 P CA -0.409 62.658 63.100 -0.055 0.000 0.802 189 P CB 1.261 32.929 31.700 -0.053 0.000 1.035 190 L N 0.697 121.911 121.223 -0.015 0.000 2.298 190 L HA 0.466 4.806 4.340 0.000 0.000 0.268 190 L C 0.619 177.469 176.870 -0.033 0.000 1.010 190 L CA -0.457 54.383 54.840 0.000 0.000 0.812 190 L CB 1.366 43.430 42.059 0.008 0.000 1.331 190 L HN 0.376 nan 8.230 nan 0.000 0.450 191 D N -3.217 117.155 120.400 -0.047 0.000 2.215 191 D HA 0.107 4.747 4.640 0.000 0.000 0.436 191 D C -0.258 175.798 176.300 -0.406 0.000 1.007 191 D CA -0.123 53.751 54.000 -0.209 0.000 0.958 191 D CB 0.264 40.922 40.800 -0.237 0.000 1.469 191 D HN 0.517 nan 8.370 nan 0.000 0.496 192 H N 0.089 119.196 119.070 0.060 0.000 3.017 192 H HA 0.799 5.355 4.556 0.000 0.000 0.340 192 H C -1.242 174.121 175.328 0.059 0.000 1.014 192 H CA -0.726 55.376 56.048 0.091 0.000 1.341 192 H CB 2.145 31.991 29.762 0.140 0.000 1.739 192 H HN 0.281 nan 8.280 nan 0.000 0.506 193 A N 2.802 125.730 122.820 0.180 0.000 2.454 193 A HA 0.859 5.180 4.320 0.000 0.000 0.302 193 A C -1.618 176.068 177.584 0.170 0.000 1.079 193 A CA -0.813 51.256 52.037 0.053 0.000 0.731 193 A CB 1.403 20.415 19.000 0.020 0.000 1.299 193 A HN 0.602 nan 8.150 nan 0.000 0.413 194 F N -0.604 119.382 119.950 0.060 0.000 2.704 194 F HA 0.732 5.259 4.527 0.000 0.000 0.312 194 F C -3.423 172.394 175.800 0.028 0.000 1.108 194 F CA -2.185 55.840 58.000 0.043 0.000 1.005 194 F CB 1.115 40.139 39.000 0.040 0.000 1.277 194 F HN 0.396 nan 8.300 nan 0.000 0.445 195 P HA 0.551 nan 4.420 nan 0.000 0.282 195 P C -0.989 176.486 177.300 0.292 0.000 1.259 195 P CA -0.314 62.925 63.100 0.231 0.000 0.826 195 P CB 2.457 34.238 31.700 0.135 0.000 1.064 196 I N 2.091 122.764 120.570 0.172 0.000 2.502 196 I HA 0.244 4.414 4.170 0.000 0.000 0.276 196 I C 1.385 177.549 176.117 0.078 0.000 1.057 196 I CA -0.597 60.786 61.300 0.139 0.000 1.163 196 I CB 0.786 38.859 38.000 0.121 0.000 1.288 196 I HN 0.157 nan 8.210 nan 0.000 0.479 197 K N 3.987 124.427 120.400 0.067 0.000 2.324 197 K HA -0.260 4.061 4.320 0.000 0.000 0.215 197 K C 1.511 178.131 176.600 0.033 0.000 0.924 197 K CA 2.398 58.711 56.287 0.044 0.000 0.953 197 K CB -0.674 31.845 32.500 0.032 0.000 1.058 197 K HN 0.867 nan 8.250 nan 0.000 0.504 198 G N -3.178 105.640 108.800 0.029 0.000 4.238 198 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 198 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 198 G C 0.432 175.344 174.900 0.020 0.000 1.036 198 G CA 0.446 45.559 45.100 0.021 0.000 0.812 198 G HN 0.395 nan 8.290 nan 0.000 0.489 199 A N -0.446 122.390 122.820 0.026 0.000 2.010 199 A HA 0.853 5.174 4.320 0.000 0.000 0.210 199 A C 1.192 178.786 177.584 0.016 0.000 1.479 199 A CA 1.334 53.385 52.037 0.023 0.000 0.748 199 A CB 0.200 19.219 19.000 0.033 0.000 1.125 199 A HN 1.328 nan 8.150 nan 0.000 0.522 200 G N -2.127 106.685 108.800 0.020 0.000 2.435 200 G HA2 0.477 4.438 3.960 0.000 0.000 0.296 200 G HA3 0.477 4.438 3.960 0.000 0.000 0.296 200 G C -1.202 173.699 174.900 0.002 0.000 1.240 200 G CA 0.346 45.449 45.100 0.005 0.000 0.872 200 G HN 0.474 nan 8.290 nan 0.000 0.480 201 T N -0.612 113.925 114.554 -0.029 0.000 2.908 201 T HA 0.701 5.051 4.350 0.000 0.000 0.290 201 T C -1.138 173.475 174.700 -0.145 0.000 1.034 201 T CA -0.500 61.564 62.100 -0.061 0.000 1.010 201 T CB 2.211 71.051 68.868 -0.047 0.000 1.068 201 T HN 0.643 nan 8.240 nan 0.000 0.481 202 V N 2.599 122.324 119.914 -0.316 0.000 2.588 202 V HA 0.731 4.851 4.120 0.000 0.000 0.304 202 V C -0.486 175.316 176.094 -0.486 0.000 1.042 202 V CA -0.564 61.444 62.300 -0.487 0.000 0.877 202 V CB 1.749 33.053 31.823 -0.865 0.000 0.996 202 V HN 0.862 nan 8.190 nan 0.000 0.425 203 V N 2.244 122.013 119.914 -0.243 0.000 3.102 203 V HA 0.984 5.105 4.120 0.000 0.000 0.312 203 V C -0.383 175.711 176.094 -0.000 0.000 1.135 203 V CA -0.654 61.588 62.300 -0.098 0.000 1.022 203 V CB 2.260 34.065 31.823 -0.031 0.000 1.056 203 V HN 0.900 nan 8.190 nan 0.000 0.436 204 T N -0.798 113.824 114.554 0.112 0.000 2.886 204 T HA 0.928 5.278 4.350 0.000 0.000 0.292 204 T C -0.010 174.803 174.700 0.190 0.000 1.012 204 T CA 0.096 62.331 62.100 0.226 0.000 0.982 204 T CB 1.419 70.514 68.868 0.378 0.000 1.018 204 T HN 1.629 nan 8.240 nan 0.000 0.451 205 G N 0.632 109.537 108.800 0.176 0.000 3.137 205 G HA2 0.753 4.713 3.960 0.000 0.000 0.196 205 G HA3 0.753 4.713 3.960 0.000 0.000 0.196 205 G C -1.195 173.752 174.900 0.078 0.000 1.135 205 G CA -0.858 44.301 45.100 0.099 0.000 0.803 205 G HN 0.930 nan 8.290 nan 0.000 0.619 206 T N 0.822 115.411 114.554 0.059 0.000 4.266 206 T HA 0.192 4.542 4.350 0.000 0.000 0.368 206 T C -0.313 174.406 174.700 0.031 0.000 0.992 206 T CA -0.466 61.667 62.100 0.055 0.000 1.044 206 T CB 0.613 69.485 68.868 0.006 0.000 1.150 206 T HN 0.551 nan 8.240 nan 0.000 0.470 207 I N 3.803 124.420 120.570 0.078 0.000 3.138 207 I HA -0.121 4.049 4.170 0.000 0.000 0.286 207 I C 1.959 178.047 176.117 -0.048 0.000 1.194 207 I CA 0.327 61.651 61.300 0.041 0.000 1.392 207 I CB -0.119 37.991 38.000 0.185 0.000 1.476 207 I HN 0.715 nan 8.210 nan 0.000 0.579 208 N N 5.925 124.532 118.700 -0.155 0.000 2.104 208 N HA -0.156 4.584 4.740 0.000 0.000 0.190 208 N C 0.276 175.710 175.510 -0.127 0.000 1.024 208 N CA 1.452 54.421 53.050 -0.136 0.000 0.853 208 N CB 0.297 38.675 38.487 -0.181 0.000 1.008 208 N HN 0.678 nan 8.380 nan 0.000 0.424 209 K N -2.913 117.363 120.400 -0.207 0.000 2.736 209 K HA 0.480 4.800 4.320 0.000 0.000 0.290 209 K C -0.530 175.980 176.600 -0.150 0.000 1.033 209 K CA -0.520 55.682 56.287 -0.143 0.000 0.852 209 K CB 1.169 33.582 32.500 -0.145 0.000 1.494 209 K HN 0.065 nan 8.250 nan 0.000 0.378 210 G N 0.278 109.074 108.800 -0.007 0.000 2.757 210 G HA2 -0.004 3.956 3.960 0.000 0.000 0.638 210 G HA3 -0.004 3.956 3.960 0.000 0.000 0.638 210 G C -0.890 174.178 174.900 0.280 0.000 1.344 210 G CA -0.414 44.766 45.100 0.132 0.000 0.855 210 G HN 0.706 nan 8.290 nan 0.000 0.537 211 I N -0.699 119.980 120.570 0.182 0.000 3.042 211 I HA 0.746 4.916 4.170 0.000 0.000 0.310 211 I C 0.241 176.139 176.117 -0.365 0.000 1.117 211 I CA -1.384 59.897 61.300 -0.031 0.000 1.003 211 I CB 2.291 40.262 38.000 -0.049 0.000 1.228 211 I HN 0.965 nan 8.210 nan 0.000 0.443 212 V N 0.712 120.369 119.914 -0.429 0.000 3.012 212 V HA 0.658 4.778 4.120 0.000 0.000 0.307 212 V C -1.027 174.900 176.094 -0.279 0.000 1.166 212 V CA -0.835 61.154 62.300 -0.517 0.000 0.974 212 V CB 1.902 33.203 31.823 -0.870 0.000 1.040 212 V HN 0.777 nan 8.190 nan 0.000 0.428 213 K N 1.631 121.901 120.400 -0.216 0.000 2.444 213 K HA 0.763 5.083 4.320 0.000 0.000 0.252 213 K C -1.147 175.384 176.600 -0.115 0.000 0.993 213 K CA -1.060 55.143 56.287 -0.139 0.000 0.847 213 K CB 2.721 35.156 32.500 -0.108 0.000 1.340 213 K HN 0.502 nan 8.250 nan 0.000 0.446 214 V N 1.386 121.252 119.914 -0.081 0.000 2.763 214 V HA 0.118 4.238 4.120 0.000 0.000 0.306 214 V C 1.327 177.386 176.094 -0.057 0.000 1.059 214 V CA 1.901 64.163 62.300 -0.062 0.000 1.138 214 V CB 0.496 32.294 31.823 -0.042 0.000 0.940 214 V HN 1.101 nan 8.190 nan 0.000 0.489 215 G N 3.305 112.075 108.800 -0.051 0.000 2.179 215 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 215 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 215 G C -0.124 174.749 174.900 -0.045 0.000 0.977 215 G CA 0.101 45.176 45.100 -0.041 0.000 0.641 215 G HN 0.737 nan 8.290 nan 0.000 0.533 216 D N 0.609 120.971 120.400 -0.064 0.000 2.341 216 D HA 0.446 5.086 4.640 0.000 0.000 0.245 216 D C 0.445 176.720 176.300 -0.041 0.000 1.106 216 D CA 0.036 54.000 54.000 -0.061 0.000 0.905 216 D CB 1.282 42.022 40.800 -0.100 0.000 1.202 216 D HN 0.515 nan 8.370 nan 0.000 0.426 217 E N 0.925 121.112 120.200 -0.021 0.000 2.204 217 E HA 0.521 4.871 4.350 0.000 0.000 0.276 217 E C -0.676 175.932 176.600 0.012 0.000 0.974 217 E CA -0.475 55.922 56.400 -0.005 0.000 0.815 217 E CB 0.832 30.532 29.700 -0.001 0.000 1.119 217 E HN 0.398 nan 8.360 nan 0.000 0.393 218 L N 1.881 123.120 121.223 0.026 0.000 3.266 218 L HA 0.604 4.945 4.340 0.000 0.000 0.226 218 L C -1.065 175.835 176.870 0.049 0.000 1.816 218 L CA -1.106 53.769 54.840 0.057 0.000 1.794 218 L CB 0.688 42.805 42.059 0.097 0.000 1.852 218 L HN 0.534 nan 8.230 nan 0.000 0.539 219 K N -0.302 120.136 120.400 0.062 0.000 2.653 219 K HA 0.547 4.867 4.320 0.000 0.000 0.274 219 K C -1.242 175.384 176.600 0.044 0.000 0.974 219 K CA -0.954 55.357 56.287 0.041 0.000 0.868 219 K CB 1.648 34.168 32.500 0.033 0.000 1.408 219 K HN 0.358 nan 8.250 nan 0.000 0.397 220 V N -0.084 119.844 119.914 0.022 0.000 2.904 220 V HA 0.315 4.435 4.120 0.000 0.000 0.305 220 V C 0.583 176.683 176.094 0.009 0.000 1.067 220 V CA -0.799 61.510 62.300 0.015 0.000 1.044 220 V CB 1.188 33.008 31.823 -0.006 0.000 1.050 220 V HN 0.854 nan 8.190 nan 0.000 0.475 221 L N 2.178 123.405 121.223 0.007 0.000 2.286 221 L HA 0.287 4.627 4.340 0.000 0.000 0.203 221 L C -0.155 176.713 176.870 -0.004 0.000 1.068 221 L CA 1.061 55.904 54.840 0.004 0.000 0.811 221 L CB -1.598 40.467 42.059 0.010 0.000 0.989 221 L HN 0.559 nan 8.230 nan 0.000 0.467 222 P HA -0.180 nan 4.420 nan 0.000 0.217 222 P C 0.400 177.699 177.300 -0.002 0.000 1.162 222 P CA 1.385 64.487 63.100 0.004 0.000 0.901 222 P CB 0.184 31.896 31.700 0.020 0.000 0.793 223 I N -0.356 120.203 120.570 -0.018 0.000 2.371 223 I HA 0.122 4.292 4.170 0.000 0.000 0.282 223 I C 0.212 176.317 176.117 -0.021 0.000 1.031 223 I CA -1.532 59.753 61.300 -0.025 0.000 1.180 223 I CB -0.304 37.663 38.000 -0.054 0.000 1.336 223 I HN -0.055 nan 8.210 nan 0.000 0.467 224 N N 7.922 126.615 118.700 -0.012 0.000 2.418 224 N HA 0.083 4.823 4.740 0.000 0.000 0.277 224 N C -0.736 174.769 175.510 -0.008 0.000 1.317 224 N CA 0.343 53.390 53.050 -0.006 0.000 0.922 224 N CB 0.360 38.844 38.487 -0.004 0.000 1.194 224 N HN 0.468 nan 8.380 nan 0.000 0.485 225 M N 3.100 122.696 119.600 -0.007 0.000 2.134 225 M HA 0.107 4.587 4.480 0.000 0.000 0.249 225 M C -0.431 175.868 176.300 -0.002 0.000 0.955 225 M CA -0.709 54.586 55.300 -0.009 0.000 1.037 225 M CB 1.633 34.221 32.600 -0.020 0.000 2.110 225 M HN 0.410 nan 8.290 nan 0.000 0.449 226 S N 1.853 117.554 115.700 0.002 0.000 2.536 226 S HA 0.209 4.679 4.470 0.000 0.000 0.294 226 S C 0.393 174.995 174.600 0.004 0.000 1.289 226 S CA 0.097 58.301 58.200 0.007 0.000 1.035 226 S CB -0.096 63.108 63.200 0.005 0.000 0.783 226 S HN 0.770 nan 8.310 nan 0.000 0.497 227 T N -1.626 112.932 114.554 0.007 0.000 2.722 227 T HA 0.587 4.937 4.350 0.000 0.000 0.314 227 T C -1.475 173.226 174.700 0.001 0.000 1.675 227 T CA -1.172 60.929 62.100 0.002 0.000 1.003 227 T CB 1.581 70.449 68.868 0.001 0.000 1.602 227 T HN 0.738 nan 8.240 nan 0.000 0.496 228 K N 1.088 121.485 120.400 -0.006 0.000 2.482 228 K HA 0.658 4.978 4.320 0.000 0.000 0.251 228 K C -0.854 175.735 176.600 -0.018 0.000 0.936 228 K CA -0.765 55.514 56.287 -0.012 0.000 0.791 228 K CB 2.381 34.874 32.500 -0.012 0.000 1.213 228 K HN 0.590 nan 8.250 nan 0.000 0.428 229 V N 4.495 124.393 119.914 -0.028 0.000 2.924 229 V HA 0.212 4.332 4.120 0.000 0.000 0.305 229 V C 1.288 177.363 176.094 -0.031 0.000 1.073 229 V CA 0.235 62.515 62.300 -0.034 0.000 1.098 229 V CB 1.204 32.992 31.823 -0.058 0.000 1.000 229 V HN 0.976 nan 8.190 nan 0.000 0.484 230 R N 1.002 121.486 120.500 -0.028 0.000 2.676 230 R HA 0.324 4.664 4.340 0.000 0.000 0.241 230 R C 0.366 176.654 176.300 -0.019 0.000 0.964 230 R CA 0.110 56.197 56.100 -0.022 0.000 1.054 230 R CB 0.686 30.976 30.300 -0.016 0.000 1.603 230 R HN 0.557 nan 8.270 nan 0.000 0.577 231 S N 0.628 116.317 115.700 -0.019 0.000 2.533 231 S HA 0.658 5.128 4.470 0.000 0.000 0.271 231 S C -1.448 173.149 174.600 -0.006 0.000 1.143 231 S CA -0.754 57.440 58.200 -0.011 0.000 0.891 231 S CB 1.479 64.676 63.200 -0.005 0.000 1.105 231 S HN 0.278 nan 8.310 nan 0.000 0.468 232 I N 3.296 123.870 120.570 0.005 0.000 2.499 232 I HA 0.443 4.613 4.170 0.000 0.000 0.288 232 I C -0.219 175.932 176.117 0.058 0.000 1.048 232 I CA -0.702 60.614 61.300 0.027 0.000 1.062 232 I CB 2.072 40.081 38.000 0.015 0.000 1.238 232 I HN 0.615 nan 8.210 nan 0.000 0.426 233 Q N 4.509 124.353 119.800 0.073 0.000 2.180 233 Q HA 0.508 4.848 4.340 0.000 0.000 0.241 233 Q C -1.786 174.355 176.000 0.234 0.000 0.970 233 Q CA -0.506 55.349 55.803 0.086 0.000 0.919 233 Q CB 2.009 30.728 28.738 -0.032 0.000 1.222 233 Q HN 0.564 nan 8.270 nan 0.000 0.482 234 Y N 2.743 123.093 120.300 0.084 0.000 2.234 234 Y HA 0.191 4.742 4.550 0.000 0.000 0.317 234 Y C -1.830 174.246 175.900 0.293 0.000 1.220 234 Y CA -0.755 57.458 58.100 0.188 0.000 1.311 234 Y CB 0.175 38.731 38.460 0.160 0.000 1.266 234 Y HN 0.797 nan 8.280 nan 0.000 0.396 235 F N 5.824 125.617 119.950 -0.262 0.000 2.563 235 F HA -0.266 4.261 4.527 0.000 0.000 0.351 235 F C 0.515 176.274 175.800 -0.069 0.000 1.086 235 F CA 1.211 59.073 58.000 -0.230 0.000 1.174 235 F CB -0.253 38.511 39.000 -0.394 0.000 1.590 235 F HN 0.628 nan 8.300 nan 0.000 0.808 236 K N 1.198 121.550 120.400 -0.081 0.000 4.116 236 K HA -0.211 4.110 4.320 0.000 0.000 0.277 236 K C -0.310 176.330 176.600 0.067 0.000 0.835 236 K CA 1.292 57.554 56.287 -0.043 0.000 0.740 236 K CB -0.600 31.858 32.500 -0.070 0.000 1.714 236 K HN 0.458 nan 8.250 nan 0.000 0.433 237 E N -0.179 120.073 120.200 0.086 0.000 2.478 237 E HA 0.135 4.485 4.350 0.000 0.000 0.293 237 E C -1.173 175.494 176.600 0.113 0.000 1.011 237 E CA -0.458 56.013 56.400 0.119 0.000 0.834 237 E CB 1.924 31.736 29.700 0.188 0.000 1.226 237 E HN 0.150 nan 8.360 nan 0.000 0.419 238 S N 0.756 116.502 115.700 0.077 0.000 2.632 238 S HA 0.715 5.185 4.470 0.000 0.000 0.267 238 S C 0.246 174.887 174.600 0.068 0.000 1.276 238 S CA 0.147 58.384 58.200 0.062 0.000 0.998 238 S CB 0.829 64.050 63.200 0.036 0.000 0.953 238 S HN 0.445 nan 8.310 nan 0.000 0.547 239 V N 1.906 121.847 119.914 0.046 0.000 3.554 239 V HA 0.698 4.819 4.120 0.000 0.000 0.309 239 V C -0.554 175.535 176.094 -0.007 0.000 1.435 239 V CA -0.173 62.141 62.300 0.024 0.000 0.978 239 V CB 1.288 33.122 31.823 0.018 0.000 1.144 239 V HN 0.886 nan 8.190 nan 0.000 0.479 240 M N -0.567 119.013 119.600 -0.033 0.000 1.808 240 M HA 0.554 5.035 4.480 0.000 0.000 0.178 240 M C 0.306 176.560 176.300 -0.078 0.000 1.561 240 M CA 0.420 55.691 55.300 -0.049 0.000 0.862 240 M CB -0.540 32.034 32.600 -0.043 0.000 1.567 240 M HN 0.661 nan 8.290 nan 0.000 0.599 241 E N 1.245 121.389 120.200 -0.094 0.000 2.145 241 E HA 0.758 5.108 4.350 0.000 0.000 0.262 241 E C -1.488 175.020 176.600 -0.153 0.000 0.883 241 E CA -0.452 55.877 56.400 -0.120 0.000 0.748 241 E CB 1.368 31.004 29.700 -0.107 0.000 1.140 241 E HN 0.468 nan 8.360 nan 0.000 0.417 242 A N 4.290 127.013 122.820 -0.162 0.000 2.337 242 A HA 0.657 4.978 4.320 0.000 0.000 0.329 242 A C -0.705 176.805 177.584 -0.124 0.000 1.146 242 A CA -0.703 51.227 52.037 -0.180 0.000 0.800 242 A CB 1.179 20.106 19.000 -0.123 0.000 1.220 242 A HN 0.564 nan 8.150 nan 0.000 0.472 243 K N 0.384 120.723 120.400 -0.101 0.000 2.312 243 K HA 0.766 5.086 4.320 0.000 0.000 0.236 243 K C 0.172 176.803 176.600 0.052 0.000 1.079 243 K CA -0.146 56.130 56.287 -0.018 0.000 0.900 243 K CB 1.537 34.011 32.500 -0.042 0.000 1.297 243 K HN 0.908 nan 8.250 nan 0.000 0.498 244 A N -0.072 122.790 122.820 0.071 0.000 2.445 244 A HA 0.471 4.791 4.320 0.000 0.000 0.242 244 A C 1.058 178.677 177.584 0.060 0.000 1.075 244 A CA 0.903 52.981 52.037 0.068 0.000 0.777 244 A CB -0.767 18.253 19.000 0.033 0.000 1.013 244 A HN 0.831 nan 8.150 nan 0.000 0.493 245 G N 1.451 110.293 108.800 0.070 0.000 2.317 245 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 245 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 245 G C -0.076 174.915 174.900 0.152 0.000 1.042 245 G CA 0.361 45.511 45.100 0.085 0.000 0.623 245 G HN 0.896 nan 8.290 nan 0.000 0.509 246 D N 0.519 121.035 120.400 0.193 0.000 2.399 246 D HA 0.500 5.140 4.640 0.000 0.000 0.241 246 D C 0.668 177.156 176.300 0.313 0.000 1.133 246 D CA 0.139 54.383 54.000 0.405 0.000 0.890 246 D CB 0.709 41.646 40.800 0.228 0.000 1.201 246 D HN 0.536 nan 8.370 nan 0.000 0.432 247 R N 1.523 122.231 120.500 0.347 0.000 2.320 247 R HA 0.486 4.826 4.340 0.000 0.000 0.319 247 R C -0.943 175.611 176.300 0.423 0.000 0.969 247 R CA -0.685 55.517 56.100 0.171 0.000 0.857 247 R CB 0.607 30.839 30.300 -0.113 0.000 1.160 247 R HN 0.392 nan 8.270 nan 0.000 0.491 248 V N 0.939 121.112 119.914 0.432 0.000 3.166 248 V HA 0.932 5.052 4.120 0.000 0.000 0.317 248 V C -0.370 176.007 176.094 0.472 0.000 1.136 248 V CA -0.617 61.986 62.300 0.505 0.000 1.035 248 V CB 1.937 33.960 31.823 0.333 0.000 1.110 248 V HN 0.731 nan 8.190 nan 0.000 0.450 249 G N 2.438 111.389 108.800 0.252 0.000 2.557 249 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 249 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 249 G C -0.794 174.139 174.900 0.054 0.000 1.328 249 G CA -0.801 44.364 45.100 0.108 0.000 0.945 249 G HN 0.644 nan 8.290 nan 0.000 0.494 250 M N 1.172 120.788 119.600 0.027 0.000 2.644 250 M HA 0.622 5.102 4.480 0.000 0.000 0.316 250 M C -0.179 176.088 176.300 -0.055 0.000 1.200 250 M CA -0.878 54.422 55.300 -0.000 0.000 0.944 250 M CB 2.457 35.070 32.600 0.022 0.000 1.691 250 M HN 0.540 nan 8.290 nan 0.000 0.471 251 A N 3.935 126.730 122.820 -0.043 0.000 2.328 251 A HA 0.670 4.990 4.320 0.000 0.000 0.318 251 A C -0.695 176.866 177.584 -0.039 0.000 1.347 251 A CA -0.617 51.390 52.037 -0.051 0.000 0.842 251 A CB 0.292 19.275 19.000 -0.028 0.000 1.148 251 A HN 0.700 nan 8.150 nan 0.000 0.499 252 I N 0.102 120.644 120.570 -0.046 0.000 2.892 252 I HA 0.694 4.865 4.170 0.000 0.000 0.306 252 I C -0.948 175.152 176.117 -0.028 0.000 1.078 252 I CA -0.987 60.294 61.300 -0.031 0.000 1.032 252 I CB 1.986 39.972 38.000 -0.025 0.000 1.229 252 I HN 0.740 nan 8.210 nan 0.000 0.435 253 Q N 2.539 122.328 119.800 -0.019 0.000 2.321 253 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 253 Q C -0.149 175.844 176.000 -0.012 0.000 1.032 253 Q CA -0.607 55.188 55.803 -0.013 0.000 0.784 253 Q CB 2.187 30.919 28.738 -0.008 0.000 1.264 253 Q HN 1.324 nan 8.270 nan 0.000 0.448 254 G N 0.534 109.327 108.800 -0.012 0.000 2.332 254 G HA2 0.101 4.061 3.960 0.000 0.000 0.216 254 G HA3 0.101 4.061 3.960 0.000 0.000 0.216 254 G C -0.809 174.081 174.900 -0.016 0.000 1.041 254 G CA 0.034 45.128 45.100 -0.011 0.000 0.836 254 G HN 1.174 nan 8.290 nan 0.000 0.530 255 V N 0.024 119.926 119.914 -0.020 0.000 2.841 255 V HA 0.370 4.490 4.120 0.000 0.000 0.251 255 V C -1.893 174.182 176.094 -0.031 0.000 1.757 255 V CA -0.823 61.460 62.300 -0.030 0.000 0.865 255 V CB 1.583 33.383 31.823 -0.038 0.000 1.254 255 V HN 0.175 nan 8.190 nan 0.000 0.483 256 D N 5.364 125.746 120.400 -0.030 0.000 2.308 256 D HA 0.573 5.214 4.640 0.000 0.000 0.251 256 D C 1.266 177.549 176.300 -0.029 0.000 1.127 256 D CA 0.536 54.525 54.000 -0.019 0.000 0.876 256 D CB 2.117 42.912 40.800 -0.007 0.000 1.176 256 D HN 0.928 nan 8.370 nan 0.000 0.446 257 A N 4.959 127.776 122.820 -0.005 0.000 1.900 257 A HA -0.385 3.935 4.320 0.000 0.000 0.225 257 A C 1.937 179.513 177.584 -0.014 0.000 1.414 257 A CA 2.961 55.003 52.037 0.007 0.000 0.702 257 A CB -0.901 18.137 19.000 0.064 0.000 0.845 257 A HN 0.802 nan 8.150 nan 0.000 0.478 258 K N -0.037 120.369 120.400 0.009 0.000 2.207 258 K HA -0.306 4.014 4.320 0.000 0.000 0.208 258 K C 1.522 178.065 176.600 -0.094 0.000 1.046 258 K CA 1.969 58.266 56.287 0.016 0.000 0.929 258 K CB -0.569 31.952 32.500 0.035 0.000 0.720 258 K HN 0.854 nan 8.250 nan 0.000 0.463 259 Q N 0.691 120.391 119.800 -0.167 0.000 2.217 259 Q HA 0.244 4.585 4.340 0.000 0.000 0.226 259 Q C -0.433 175.285 176.000 -0.470 0.000 0.875 259 Q CA -0.301 55.303 55.803 -0.330 0.000 0.974 259 Q CB 0.392 29.021 28.738 -0.182 0.000 1.079 259 Q HN 0.147 nan 8.270 nan 0.000 0.463 260 I N 1.471 121.776 120.570 -0.442 0.000 2.465 260 I HA 0.378 4.548 4.170 0.000 0.000 0.291 260 I C -0.924 175.027 176.117 -0.276 0.000 1.014 260 I CA -1.070 60.041 61.300 -0.316 0.000 1.093 260 I CB 1.308 39.240 38.000 -0.114 0.000 1.267 260 I HN 0.215 nan 8.210 nan 0.000 0.431 261 Y N 4.423 124.724 120.300 0.001 0.000 2.376 261 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 261 Y C 1.429 177.321 175.900 -0.012 0.000 0.965 261 Y CA -1.010 57.088 58.100 -0.003 0.000 1.078 261 Y CB 2.247 40.706 38.460 -0.002 0.000 1.193 261 Y HN 0.544 nan 8.280 nan 0.000 0.452 262 R N 1.972 122.570 120.500 0.164 0.000 2.351 262 R HA -0.235 4.105 4.340 0.000 0.000 0.266 262 R C 0.986 177.313 176.300 0.044 0.000 1.119 262 R CA 1.688 57.823 56.100 0.059 0.000 0.985 262 R CB -0.434 29.880 30.300 0.022 0.000 0.901 262 R HN 0.912 nan 8.270 nan 0.000 0.475 266 L N 3.470 124.688 121.223 -0.008 0.000 2.344 266 L HA 0.912 5.252 4.340 0.000 0.000 0.272 266 L C -0.633 176.231 176.870 -0.010 0.000 1.035 266 L CA 0.003 54.861 54.840 0.029 0.000 0.807 266 L CB 1.937 44.048 42.059 0.088 0.000 1.237 266 L HN 0.966 nan 8.230 nan 0.000 0.442 267 T N 0.245 114.845 114.554 0.076 0.000 2.775 267 T HA 0.225 4.576 4.350 0.000 0.000 0.320 267 T C -0.553 174.282 174.700 0.226 0.000 1.597 267 T CA -0.519 61.632 62.100 0.085 0.000 1.022 267 T CB 1.448 70.367 68.868 0.084 0.000 1.485 267 T HN 0.718 nan 8.240 nan 0.000 0.494 268 S N 0.981 116.863 115.700 0.302 0.000 2.587 268 S HA 0.275 4.746 4.470 0.000 0.000 0.252 268 S C 0.946 175.643 174.600 0.161 0.000 1.282 268 S CA -0.466 57.873 58.200 0.232 0.000 0.977 268 S CB 0.310 63.647 63.200 0.228 0.000 1.015 268 S HN 0.663 nan 8.310 nan 0.000 0.557 269 K N 0.780 121.252 120.400 0.119 0.000 2.356 269 K HA 0.034 4.355 4.320 0.000 0.000 0.195 269 K C 0.520 177.163 176.600 0.072 0.000 1.037 269 K CA 0.687 57.023 56.287 0.080 0.000 1.014 269 K CB -0.190 32.342 32.500 0.054 0.000 0.815 269 K HN 0.740 nan 8.250 nan 0.000 0.507 270 D N 0.560 121.018 120.400 0.097 0.000 2.340 270 D HA -0.051 4.589 4.640 0.000 0.000 0.217 270 D C 0.470 176.787 176.300 0.029 0.000 1.081 270 D CA -0.101 53.937 54.000 0.063 0.000 0.842 270 D CB -0.421 40.424 40.800 0.075 0.000 0.934 270 D HN -0.234 nan 8.370 nan 0.000 0.511 271 T N 0.688 115.299 114.554 0.095 0.000 2.872 271 T HA -0.138 4.212 4.350 0.000 0.000 0.292 271 T C 0.940 175.436 174.700 -0.341 0.000 1.036 271 T CA 0.484 62.586 62.100 0.004 0.000 1.136 271 T CB 0.450 69.408 68.868 0.150 0.000 1.052 271 T HN 0.128 nan 8.240 nan 0.000 0.512 272 K N 3.394 123.250 120.400 -0.906 0.000 2.404 272 K HA 0.245 4.565 4.320 0.000 0.000 0.194 272 K C 0.738 177.155 176.600 -0.304 0.000 1.023 272 K CA -0.082 55.870 56.287 -0.559 0.000 1.094 272 K CB 0.159 32.261 32.500 -0.664 0.000 0.841 272 K HN 0.524 nan 8.250 nan 0.000 0.523 273 L N 1.434 122.521 121.223 -0.228 0.000 2.474 273 L HA 0.013 4.353 4.340 0.000 0.000 0.259 273 L C 0.185 177.009 176.870 -0.077 0.000 1.232 273 L CA 0.468 55.285 54.840 -0.038 0.000 0.821 273 L CB 0.356 42.466 42.059 0.087 0.000 1.108 273 L HN 0.150 nan 8.230 nan 0.000 0.495 274 Q N -0.696 119.039 119.800 -0.107 0.000 2.633 274 Q HA 0.327 4.668 4.340 0.000 0.000 0.289 274 Q C -1.583 174.300 176.000 -0.195 0.000 0.940 274 Q CA -0.813 54.888 55.803 -0.170 0.000 0.785 274 Q CB 2.087 30.659 28.738 -0.278 0.000 1.467 274 Q HN 0.475 nan 8.270 nan 0.000 0.401 275 T N 1.222 115.674 114.554 -0.171 0.000 2.743 275 T HA 0.524 4.874 4.350 0.000 0.000 0.292 275 T C -0.212 174.369 174.700 -0.199 0.000 0.972 275 T CA -0.376 61.638 62.100 -0.143 0.000 0.967 275 T CB 0.619 69.439 68.868 -0.081 0.000 0.926 275 T HN 0.260 nan 8.240 nan 0.000 0.459 276 V N 2.124 121.900 119.914 -0.230 0.000 3.234 276 V HA 0.555 4.676 4.120 0.000 0.000 0.317 276 V C 0.777 176.822 176.094 -0.081 0.000 1.147 276 V CA -0.645 61.516 62.300 -0.233 0.000 1.037 276 V CB 2.148 33.715 31.823 -0.426 0.000 1.148 276 V HN 0.910 nan 8.190 nan 0.000 0.455 277 D N -0.726 119.660 120.400 -0.024 0.000 2.368 277 D HA 0.070 4.710 4.640 0.000 0.000 0.305 277 D C -0.324 176.014 176.300 0.063 0.000 1.143 277 D CA 0.051 54.060 54.000 0.016 0.000 0.847 277 D CB 0.876 41.679 40.800 0.006 0.000 1.357 277 D HN 0.506 nan 8.370 nan 0.000 0.526 278 K N 1.518 121.979 120.400 0.101 0.000 2.579 278 K HA 0.477 4.797 4.320 0.000 0.000 0.250 278 K C -0.357 176.408 176.600 0.275 0.000 0.952 278 K CA -0.438 55.939 56.287 0.150 0.000 0.857 278 K CB 2.343 34.906 32.500 0.105 0.000 1.123 278 K HN 0.091 nan 8.250 nan 0.000 0.433 279 I N 0.846 121.590 120.570 0.290 0.000 2.785 279 I HA 0.519 4.689 4.170 0.000 0.000 0.302 279 I C -0.537 175.717 176.117 0.230 0.000 1.069 279 I CA -1.566 59.930 61.300 0.326 0.000 1.045 279 I CB 2.421 40.646 38.000 0.374 0.000 1.236 279 I HN 0.069 nan 8.210 nan 0.000 0.429 280 V N 3.155 123.146 119.914 0.128 0.000 2.525 280 V HA 0.808 4.928 4.120 0.000 0.000 0.299 280 V C 0.051 176.233 176.094 0.147 0.000 1.034 280 V CA -0.286 62.102 62.300 0.147 0.000 0.863 280 V CB 1.254 33.163 31.823 0.143 0.000 0.999 280 V HN 0.962 nan 8.190 nan 0.000 0.423 281 A N 4.317 127.261 122.820 0.206 0.000 2.793 281 A HA 0.931 5.252 4.320 0.000 0.000 0.236 281 A C -0.576 177.019 177.584 0.018 0.000 1.242 281 A CA -0.743 51.358 52.037 0.107 0.000 0.885 281 A CB 1.563 20.626 19.000 0.105 0.000 1.436 281 A HN 0.652 nan 8.150 nan 0.000 0.483 282 K N 0.553 120.828 120.400 -0.210 0.000 2.463 282 K HA 0.563 4.883 4.320 0.000 0.000 0.255 282 K C -1.504 174.862 176.600 -0.390 0.000 0.942 282 K CA -0.492 55.452 56.287 -0.573 0.000 0.814 282 K CB 0.785 32.941 32.500 -0.573 0.000 1.122 282 K HN 0.545 nan 8.250 nan 0.000 0.425 283 I N 2.177 122.522 120.570 -0.375 0.000 3.067 283 I HA 0.459 4.629 4.170 0.000 0.000 0.312 283 I C -0.705 175.216 176.117 -0.327 0.000 1.073 283 I CA -1.198 59.919 61.300 -0.305 0.000 1.016 283 I CB 1.631 39.551 38.000 -0.133 0.000 1.227 283 I HN 0.590 nan 8.210 nan 0.000 0.456 284 K N 2.559 122.757 120.400 -0.336 0.000 2.803 284 K HA 0.397 4.718 4.320 0.000 0.000 0.229 284 K C -0.954 175.576 176.600 -0.116 0.000 1.084 284 K CA -0.458 55.691 56.287 -0.230 0.000 1.063 284 K CB 0.660 33.002 32.500 -0.264 0.000 1.254 284 K HN 0.295 nan 8.250 nan 0.000 0.551 285 I N 1.467 121.986 120.570 -0.085 0.000 3.017 285 I HA -0.116 4.055 4.170 0.000 0.000 0.310 285 I C 0.439 176.573 176.117 0.029 0.000 1.220 285 I CA 0.585 61.847 61.300 -0.063 0.000 1.450 285 I CB -0.045 37.932 38.000 -0.038 0.000 1.317 285 I HN 0.439 nan 8.210 nan 0.000 0.570 286 S N 5.536 121.293 115.700 0.095 0.000 2.430 286 S HA 0.160 4.631 4.470 0.000 0.000 0.289 286 S C 0.717 175.467 174.600 0.251 0.000 1.143 286 S CA -0.690 57.643 58.200 0.221 0.000 1.067 286 S CB 0.850 64.280 63.200 0.384 0.000 0.964 286 S HN 0.520 nan 8.310 nan 0.000 0.485 287 D N 2.962 123.474 120.400 0.186 0.000 2.495 287 D HA -0.261 4.380 4.640 0.000 0.000 0.201 287 D C 1.667 178.074 176.300 0.178 0.000 1.041 287 D CA 1.471 55.565 54.000 0.156 0.000 0.890 287 D CB -0.329 40.531 40.800 0.101 0.000 1.089 287 D HN 0.600 nan 8.370 nan 0.000 0.471 288 I N -0.182 120.478 120.570 0.149 0.000 2.450 288 I HA -0.267 3.903 4.170 0.000 0.000 0.260 288 I C 0.565 176.767 176.117 0.142 0.000 1.145 288 I CA 0.382 61.752 61.300 0.116 0.000 1.413 288 I CB -0.206 37.855 38.000 0.102 0.000 1.090 288 I HN -0.025 nan 8.210 nan 0.000 0.445 289 F N 2.483 122.484 119.950 0.085 0.000 2.623 289 F HA -0.103 4.424 4.527 0.000 0.000 0.383 289 F C 1.289 177.130 175.800 0.067 0.000 1.077 289 F CA 0.766 58.830 58.000 0.106 0.000 1.268 289 F CB 0.360 39.441 39.000 0.136 0.000 1.053 289 F HN -0.088 nan 8.300 nan 0.000 0.571 290 K N 4.180 124.048 120.400 -0.887 0.000 2.284 290 K HA -0.002 4.318 4.320 0.000 0.000 0.198 290 K C -0.005 176.000 176.600 -0.991 0.000 1.048 290 K CA 0.432 56.256 56.287 -0.772 0.000 0.987 290 K CB 0.118 32.237 32.500 -0.635 0.000 0.800 290 K HN 0.518 nan 8.250 nan 0.000 0.486 291 Y N 0.978 120.501 120.300 -1.295 0.000 2.707 291 Y HA 0.128 4.679 4.550 0.000 0.000 0.409 291 Y C 0.954 177.048 175.900 0.324 0.000 1.343 291 Y CA -0.856 57.052 58.100 -0.321 0.000 1.663 291 Y CB 0.159 38.556 38.460 -0.106 0.000 1.678 291 Y HN 0.010 nan 8.280 nan 0.000 0.687 292 N N -0.321 118.721 118.700 0.569 0.000 2.831 292 N HA 0.476 5.216 4.740 0.000 0.000 0.276 292 N C -2.325 173.387 175.510 0.336 0.000 1.416 292 N CA -0.554 52.739 53.050 0.406 0.000 0.799 292 N CB 1.763 40.384 38.487 0.224 0.000 1.554 292 N HN 0.617 nan 8.380 nan 0.000 0.541 293 L N 0.222 121.561 121.223 0.192 0.000 2.436 293 L HA 0.576 4.916 4.340 0.000 0.000 0.268 293 L C -0.228 176.693 176.870 0.085 0.000 0.974 293 L CA -0.107 54.808 54.840 0.124 0.000 0.826 293 L CB 1.896 43.997 42.059 0.071 0.000 1.291 293 L HN 0.977 nan 8.230 nan 0.000 0.406 294 T N 2.028 116.623 114.554 0.068 0.000 2.949 294 T HA 0.745 5.095 4.350 0.000 0.000 0.287 294 T C -2.754 171.956 174.700 0.016 0.000 1.034 294 T CA -2.099 60.027 62.100 0.043 0.000 1.018 294 T CB 1.848 70.742 68.868 0.043 0.000 1.135 294 T HN 0.456 nan 8.240 nan 0.000 0.532 295 P HA 0.245 nan 4.420 nan 0.000 0.274 295 P C 0.037 177.322 177.300 -0.024 0.000 1.237 295 P CA -0.188 62.894 63.100 -0.029 0.000 0.793 295 P CB 0.506 32.186 31.700 -0.034 0.000 0.977 296 K N -2.192 118.183 120.400 -0.042 0.000 3.577 296 K HA -0.223 4.097 4.320 0.000 0.000 0.300 296 K C 0.854 177.452 176.600 -0.005 0.000 1.235 296 K CA 1.045 57.316 56.287 -0.026 0.000 1.028 296 K CB -2.086 30.402 32.500 -0.019 0.000 1.306 296 K HN 0.634 nan 8.250 nan 0.000 0.432 297 M N 2.032 121.636 119.600 0.007 0.000 2.234 297 M HA -0.044 4.436 4.480 0.000 0.000 0.326 297 M C 0.052 176.370 176.300 0.029 0.000 1.077 297 M CA 1.057 56.373 55.300 0.027 0.000 1.052 297 M CB 0.501 33.129 32.600 0.046 0.000 1.607 297 M HN -0.106 nan 8.290 nan 0.000 0.445 298 K N 4.414 124.828 120.400 0.023 0.000 2.234 298 K HA 0.580 4.900 4.320 0.000 0.000 0.277 298 K C -1.074 175.515 176.600 -0.019 0.000 1.038 298 K CA -0.265 56.020 56.287 -0.004 0.000 0.888 298 K CB 0.433 32.925 32.500 -0.013 0.000 1.091 298 K HN 0.643 nan 8.250 nan 0.000 0.467 299 V N -0.298 119.574 119.914 -0.070 0.000 3.076 299 V HA 0.523 4.643 4.120 0.000 0.000 0.311 299 V C -0.743 175.142 176.094 -0.347 0.000 1.346 299 V CA -0.990 61.259 62.300 -0.086 0.000 1.056 299 V CB 2.229 34.101 31.823 0.081 0.000 1.093 299 V HN 0.685 nan 8.190 nan 0.000 0.468 300 H N 0.932 120.001 119.070 -0.001 0.000 2.708 300 H HA 0.612 5.168 4.556 0.000 0.000 0.320 300 H C -0.706 174.555 175.328 -0.112 0.000 0.991 300 H CA -0.266 55.755 56.048 -0.045 0.000 1.243 300 H CB 1.731 31.483 29.762 -0.017 0.000 1.446 300 H HN 0.505 nan 8.280 nan 0.000 0.502 301 L N 2.188 123.341 121.223 -0.118 0.000 2.479 301 L HA 0.154 4.495 4.340 0.000 0.000 0.248 301 L C 0.364 177.199 176.870 -0.059 0.000 1.205 301 L CA -0.143 54.572 54.840 -0.209 0.000 0.817 301 L CB 0.443 42.300 42.059 -0.337 0.000 1.162 301 L HN 0.545 nan 8.230 nan 0.000 0.486 302 N N -0.119 118.551 118.700 -0.050 0.000 2.725 302 N HA 0.282 5.022 4.740 0.000 0.000 0.248 302 N C -1.267 174.253 175.510 0.017 0.000 1.402 302 N CA -0.154 52.897 53.050 0.001 0.000 0.766 302 N CB 1.049 39.555 38.487 0.032 0.000 1.223 302 N HN 0.133 nan 8.380 nan 0.000 0.515 303 V N 0.725 120.643 119.914 0.007 0.000 2.743 303 V HA 0.651 4.771 4.120 0.000 0.000 0.301 303 V C 1.653 177.764 176.094 0.030 0.000 1.057 303 V CA 0.349 62.668 62.300 0.031 0.000 1.006 303 V CB 1.064 32.906 31.823 0.031 0.000 1.024 303 V HN 0.726 nan 8.190 nan 0.000 0.473 304 G N 3.220 112.048 108.800 0.046 0.000 2.752 304 G HA2 -0.435 3.525 3.960 0.000 0.000 0.349 304 G HA3 -0.435 3.525 3.960 0.000 0.000 0.349 304 G C 0.819 175.718 174.900 -0.001 0.000 1.181 304 G CA 1.436 46.553 45.100 0.027 0.000 0.949 304 G HN 0.768 nan 8.290 nan 0.000 0.562 305 M N 0.978 120.568 119.600 -0.017 0.000 2.347 305 M HA 0.468 4.948 4.480 0.000 0.000 0.324 305 M C 0.098 176.375 176.300 -0.037 0.000 1.028 305 M CA -0.014 55.262 55.300 -0.041 0.000 0.988 305 M CB 0.186 32.754 32.600 -0.052 0.000 1.528 305 M HN 0.433 nan 8.290 nan 0.000 0.550 306 L N -0.596 120.615 121.223 -0.019 0.000 2.330 306 L HA 0.673 5.013 4.340 0.000 0.000 0.271 306 L C -0.750 176.115 176.870 -0.008 0.000 1.013 306 L CA -1.060 53.771 54.840 -0.015 0.000 0.816 306 L CB 1.667 43.723 42.059 -0.004 0.000 1.287 306 L HN -0.038 nan 8.230 nan 0.000 0.435 307 I N 3.203 123.771 120.570 -0.004 0.000 2.354 307 I HA 0.436 4.606 4.170 0.000 0.000 0.286 307 I C -0.488 175.662 176.117 0.055 0.000 1.007 307 I CA -0.763 60.547 61.300 0.016 0.000 1.167 307 I CB 1.907 39.901 38.000 -0.011 0.000 1.320 307 I HN 0.513 nan 8.210 nan 0.000 0.458 308 V N 4.828 124.786 119.914 0.074 0.000 2.735 308 V HA 0.688 4.808 4.120 0.000 0.000 0.310 308 V C -2.908 173.238 176.094 0.087 0.000 1.061 308 V CA -2.624 59.726 62.300 0.083 0.000 0.913 308 V CB 1.833 33.669 31.823 0.021 0.000 1.005 308 V HN 0.387 nan 8.190 nan 0.000 0.428 309 P HA 0.634 nan 4.420 nan 0.000 0.275 309 P C -0.755 176.469 177.300 -0.126 0.000 1.227 309 P CA 0.158 63.126 63.100 -0.220 0.000 0.781 309 P CB 1.295 32.945 31.700 -0.084 0.000 0.906 310 A N 2.719 125.446 122.820 -0.156 0.000 2.465 310 A HA 0.467 4.787 4.320 0.000 0.000 0.292 310 A C -0.849 176.753 177.584 0.029 0.000 1.041 310 A CA -0.548 51.470 52.037 -0.031 0.000 0.718 310 A CB 0.882 19.867 19.000 -0.025 0.000 1.266 310 A HN 0.273 nan 8.150 nan 0.000 0.403 311 V N 1.603 121.546 119.914 0.049 0.000 2.686 311 V HA 0.545 4.665 4.120 0.000 0.000 0.295 311 V C 0.897 177.068 176.094 0.130 0.000 1.055 311 V CA 0.618 62.950 62.300 0.052 0.000 1.050 311 V CB 1.133 32.966 31.823 0.016 0.000 0.984 311 V HN 1.307 nan 8.190 nan 0.000 0.482 312 A N 4.546 127.431 122.820 0.109 0.000 2.350 312 A HA 0.942 5.262 4.320 0.000 0.000 0.318 312 A C -0.939 176.562 177.584 -0.138 0.000 1.132 312 A CA -0.627 51.410 52.037 -0.000 0.000 0.811 312 A CB 1.979 21.039 19.000 0.101 0.000 1.313 312 A HN 0.695 nan 8.150 nan 0.000 0.454 313 V N 1.986 121.722 119.914 -0.298 0.000 3.000 313 V HA 0.593 4.713 4.120 0.000 0.000 0.300 313 V C -2.492 173.403 176.094 -0.331 0.000 1.251 313 V CA -0.816 61.333 62.300 -0.251 0.000 0.972 313 V CB 2.733 34.405 31.823 -0.252 0.000 1.065 313 V HN 0.950 nan 8.190 nan 0.000 0.431 314 P HA 0.794 nan 4.420 nan 0.000 0.319 314 P C -1.386 176.062 177.300 0.247 0.000 1.291 314 P CA -0.832 62.282 63.100 0.022 0.000 0.817 314 P CB 2.384 34.101 31.700 0.029 0.000 1.349 315 F N -4.456 115.462 119.950 -0.053 0.000 3.032 315 F HA 0.648 5.175 4.527 0.000 0.000 0.331 315 F C -1.794 173.992 175.800 -0.023 0.000 1.125 315 F CA -1.367 56.598 58.000 -0.058 0.000 0.873 315 F CB 0.900 39.838 39.000 -0.103 0.000 1.374 315 F HN 0.237 nan 8.300 nan 0.000 0.452 316 K N 1.441 121.794 120.400 -0.079 0.000 2.328 316 K HA 0.473 4.793 4.320 0.000 0.000 0.246 316 K C -1.554 174.837 176.600 -0.348 0.000 0.955 316 K CA -0.761 55.403 56.287 -0.205 0.000 0.817 316 K CB 2.003 34.447 32.500 -0.093 0.000 1.208 316 K HN 0.584 nan 8.250 nan 0.000 0.432 317 K N 3.859 124.038 120.400 -0.368 0.000 2.419 317 K HA 0.314 4.635 4.320 0.000 0.000 0.244 317 K C -1.577 174.865 176.600 -0.263 0.000 1.045 317 K CA -0.486 55.570 56.287 -0.384 0.000 1.004 317 K CB 0.579 32.786 32.500 -0.489 0.000 1.376 317 K HN 0.474 nan 8.250 nan 0.000 0.460 318 V N 2.952 122.686 119.914 -0.300 0.000 2.483 318 V HA 0.356 4.476 4.120 0.000 0.000 0.295 318 V C 0.082 175.950 176.094 -0.377 0.000 1.035 318 V CA -0.673 61.437 62.300 -0.315 0.000 0.896 318 V CB 1.942 33.520 31.823 -0.409 0.000 0.986 318 V HN 0.593 nan 8.190 nan 0.000 0.447 319 T N 5.525 119.957 114.554 -0.204 0.000 2.743 319 T HA 0.469 4.819 4.350 0.000 0.000 0.293 319 T C -0.309 174.434 174.700 0.071 0.000 0.945 319 T CA 0.126 62.166 62.100 -0.100 0.000 1.030 319 T CB 0.082 68.934 68.868 -0.026 0.000 0.912 319 T HN 0.428 nan 8.240 nan 0.000 0.483 320 F N 3.068 123.005 119.950 -0.021 0.000 2.318 320 F HA 0.361 4.888 4.527 0.000 0.000 0.356 320 F C 1.685 177.479 175.800 -0.010 0.000 1.109 320 F CA -0.871 57.121 58.000 -0.014 0.000 1.234 320 F CB 0.359 39.352 39.000 -0.011 0.000 1.545 320 F HN 0.953 nan 8.300 nan 0.000 0.534 321 G N 3.400 112.306 108.800 0.176 0.000 3.947 321 G HA2 -0.535 3.425 3.960 0.000 0.000 0.365 321 G HA3 -0.535 3.425 3.960 0.000 0.000 0.365 321 G C 1.381 176.323 174.900 0.070 0.000 1.532 321 G CA 1.715 46.869 45.100 0.089 0.000 1.426 321 G HN 0.604 nan 8.290 nan 0.000 0.794 322 K N -0.305 120.140 120.400 0.074 0.000 1.984 322 K HA 0.301 4.621 4.320 0.000 0.000 0.219 322 K C 1.156 177.784 176.600 0.047 0.000 1.033 322 K CA 1.712 58.031 56.287 0.053 0.000 0.983 322 K CB -1.062 31.469 32.500 0.053 0.000 0.762 322 K HN 0.464 nan 8.250 nan 0.000 0.445 323 T N 1.645 116.235 114.554 0.059 0.000 2.875 323 T HA 0.223 4.574 4.350 0.000 0.000 0.284 323 T C -1.031 173.675 174.700 0.009 0.000 0.995 323 T CA -0.704 61.414 62.100 0.030 0.000 1.060 323 T CB 1.310 70.197 68.868 0.032 0.000 0.967 323 T HN 0.371 nan 8.240 nan 0.000 0.476 324 E N 1.588 121.757 120.200 -0.053 0.000 2.561 324 E HA 0.284 4.634 4.350 0.000 0.000 0.225 324 E C 0.061 176.558 176.600 -0.172 0.000 1.035 324 E CA -0.758 55.559 56.400 -0.139 0.000 0.904 324 E CB -0.107 29.519 29.700 -0.124 0.000 1.291 324 E HN 0.687 nan 8.360 nan 0.000 0.444 325 E N 1.777 121.861 120.200 -0.192 0.000 2.385 325 E HA 0.314 4.664 4.350 0.000 0.000 0.254 325 E C -0.291 176.188 176.600 -0.202 0.000 1.228 325 E CA -0.977 55.330 56.400 -0.154 0.000 0.956 325 E CB 0.464 30.111 29.700 -0.088 0.000 1.116 325 E HN 0.170 nan 8.360 nan 0.000 0.507 326 N N 0.831 119.462 118.700 -0.114 0.000 2.426 326 N HA 0.238 4.978 4.740 0.000 0.000 0.275 326 N C -0.519 174.969 175.510 -0.038 0.000 1.019 326 N CA -0.356 52.656 53.050 -0.064 0.000 0.941 326 N CB 1.017 39.591 38.487 0.145 0.000 1.123 326 N HN 0.347 nan 8.380 nan 0.000 0.486 327 I N 1.740 122.275 120.570 -0.058 0.000 2.577 327 I HA 0.405 4.575 4.170 0.000 0.000 0.305 327 I C 0.915 177.055 176.117 0.038 0.000 0.986 327 I CA -0.900 60.378 61.300 -0.037 0.000 1.189 327 I CB 1.390 39.352 38.000 -0.064 0.000 1.355 327 I HN 0.427 nan 8.210 nan 0.000 0.476 328 I N 4.584 125.165 120.570 0.017 0.000 2.577 328 I HA 0.280 4.450 4.170 0.000 0.000 0.300 328 I C -1.052 175.085 176.117 0.032 0.000 0.990 328 I CA -0.534 60.785 61.300 0.032 0.000 1.283 328 I CB 1.128 39.118 38.000 -0.017 0.000 1.411 328 I HN 0.206 nan 8.210 nan 0.000 0.515 329 L N 7.161 128.412 121.223 0.046 0.000 2.298 329 L HA 0.306 4.647 4.340 0.000 0.000 0.284 329 L C 0.915 177.798 176.870 0.022 0.000 1.013 329 L CA -0.144 54.717 54.840 0.036 0.000 0.824 329 L CB 0.772 42.862 42.059 0.052 0.000 1.221 329 L HN 0.738 nan 8.230 nan 0.000 0.418 330 N N 1.968 120.678 118.700 0.017 0.000 2.084 330 N HA -0.105 4.635 4.740 0.000 0.000 0.190 330 N C 0.434 175.959 175.510 0.026 0.000 1.030 330 N CA 1.066 54.125 53.050 0.016 0.000 0.849 330 N CB 0.688 39.182 38.487 0.013 0.000 1.012 330 N HN 0.654 nan 8.380 nan 0.000 0.423 331 E N -0.304 119.916 120.200 0.033 0.000 2.343 331 E HA 0.436 4.786 4.350 0.000 0.000 0.270 331 E C -1.586 175.043 176.600 0.049 0.000 0.895 331 E CA -0.754 55.674 56.400 0.046 0.000 0.767 331 E CB 2.250 31.978 29.700 0.047 0.000 1.248 331 E HN -0.100 nan 8.360 nan 0.000 0.440 332 V N 2.177 122.129 119.914 0.064 0.000 2.711 332 V HA 0.605 4.725 4.120 0.000 0.000 0.304 332 V C -0.506 175.641 176.094 0.088 0.000 1.097 332 V CA -0.704 61.631 62.300 0.059 0.000 0.906 332 V CB 0.786 32.634 31.823 0.041 0.000 1.015 332 V HN 0.707 nan 8.190 nan 0.000 0.427 333 I N 1.903 122.525 120.570 0.087 0.000 3.100 333 I HA 0.768 4.938 4.170 0.000 0.000 0.312 333 I C 0.866 177.058 176.117 0.125 0.000 1.063 333 I CA -0.772 60.607 61.300 0.133 0.000 1.031 333 I CB 1.934 40.001 38.000 0.111 0.000 1.243 333 I HN 0.873 nan 8.210 nan 0.000 0.483 334 S N 1.076 116.896 115.700 0.199 0.000 2.571 334 S HA 0.184 4.654 4.470 0.000 0.000 0.298 334 S C 1.013 175.672 174.600 0.099 0.000 1.280 334 S CA 0.130 58.440 58.200 0.183 0.000 1.052 334 S CB -0.019 63.312 63.200 0.217 0.000 0.799 334 S HN 1.968 nan 8.310 nan 0.000 0.501 335 G N 2.092 110.939 108.800 0.077 0.000 2.182 335 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 335 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 335 G C -0.306 174.607 174.900 0.022 0.000 1.042 335 G CA -0.026 45.102 45.100 0.046 0.000 0.775 335 G HN 0.875 nan 8.290 nan 0.000 0.501 336 N N 0.564 119.269 118.700 0.009 0.000 2.372 336 N HA 0.480 5.221 4.740 0.000 0.000 0.291 336 N C 0.087 175.566 175.510 -0.053 0.000 1.024 336 N CA -0.389 52.654 53.050 -0.012 0.000 0.873 336 N CB 1.466 39.954 38.487 0.000 0.000 1.206 336 N HN 0.424 nan 8.380 nan 0.000 0.486 342 F N 0.532 120.470 119.950 -0.020 0.000 2.787 342 F HA 0.352 4.879 4.527 0.000 0.000 0.340 342 F C -0.100 175.697 175.800 -0.006 0.000 1.232 342 F CA -0.104 57.888 58.000 -0.014 0.000 1.051 342 F CB 2.283 41.290 39.000 0.012 0.000 1.330 342 F HN 0.558 nan 8.300 nan 0.000 0.522 343 E N 5.533 125.824 120.200 0.152 0.000 2.089 343 E HA 0.411 4.761 4.350 0.000 0.000 0.284 343 E C -0.836 175.819 176.600 0.092 0.000 1.023 343 E CA -0.621 55.834 56.400 0.091 0.000 0.819 343 E CB 1.443 31.162 29.700 0.033 0.000 1.076 343 E HN 0.520 nan 8.360 nan 0.000 0.396 344 L N 0.674 121.943 121.223 0.077 0.000 2.309 344 L HA 0.406 4.747 4.340 0.000 0.000 0.282 344 L C 0.755 177.637 176.870 0.020 0.000 1.036 344 L CA -0.795 54.068 54.840 0.037 0.000 0.806 344 L CB 0.970 43.042 42.059 0.022 0.000 1.220 344 L HN 0.439 nan 8.230 nan 0.000 0.429 345 E N 0.323 120.527 120.200 0.006 0.000 2.382 345 E HA 0.136 4.486 4.350 0.000 0.000 0.190 345 E C -0.557 176.048 176.600 0.008 0.000 1.125 345 E CA -0.008 56.396 56.400 0.006 0.000 0.929 345 E CB 0.014 29.716 29.700 0.003 0.000 1.053 345 E HN 0.689 nan 8.360 nan 0.000 0.475 346 E N 1.237 121.442 120.200 0.008 0.000 2.422 346 E HA 0.172 4.522 4.350 0.000 0.000 0.289 346 E C -1.691 174.912 176.600 0.004 0.000 0.985 346 E CA -0.654 55.750 56.400 0.007 0.000 0.812 346 E CB 1.171 30.877 29.700 0.010 0.000 1.226 346 E HN 0.087 nan 8.360 nan 0.000 0.419 347 K N 1.916 122.316 120.400 -0.000 0.000 2.249 347 K HA 0.572 4.893 4.320 0.000 0.000 0.280 347 K C 0.094 176.687 176.600 -0.012 0.000 1.033 347 K CA -0.640 55.641 56.287 -0.011 0.000 0.946 347 K CB 1.021 33.509 32.500 -0.020 0.000 1.005 347 K HN 0.347 nan 8.250 nan 0.000 0.469 348 V N -0.382 119.519 119.914 -0.022 0.000 3.158 348 V HA 0.600 4.720 4.120 0.000 0.000 0.311 348 V C -1.093 174.975 176.094 -0.043 0.000 1.181 348 V CA -1.325 60.965 62.300 -0.017 0.000 1.054 348 V CB 1.199 33.022 31.823 -0.001 0.000 1.085 348 V HN 0.490 nan 8.190 nan 0.000 0.446 349 L N 1.219 122.425 121.223 -0.028 0.000 2.334 349 L HA 1.110 5.450 4.340 0.000 0.000 0.270 349 L C 0.296 177.167 176.870 0.001 0.000 1.018 349 L CA 0.111 54.925 54.840 -0.043 0.000 0.811 349 L CB 1.040 43.087 42.059 -0.020 0.000 1.271 349 L HN 1.425 nan 8.230 nan 0.000 0.443 350 A N 0.533 123.361 122.820 0.014 0.000 2.415 350 A HA 0.700 5.020 4.320 0.000 0.000 0.294 350 A C -1.807 175.895 177.584 0.198 0.000 1.019 350 A CA -0.488 51.624 52.037 0.125 0.000 0.603 350 A CB 1.030 20.150 19.000 0.199 0.000 1.382 350 A HN 0.837 nan 8.150 nan 0.000 0.483 351 E N -0.278 120.096 120.200 0.289 0.000 2.390 351 E HA 0.623 4.974 4.350 0.000 0.000 0.277 351 E C -0.487 176.267 176.600 0.257 0.000 0.939 351 E CA -0.936 55.654 56.400 0.317 0.000 0.769 351 E CB 1.598 31.397 29.700 0.164 0.000 1.251 351 E HN 1.480 nan 8.360 nan 0.000 0.450 352 V N 0.576 120.593 119.914 0.172 0.000 2.790 352 V HA 0.250 4.370 4.120 0.000 0.000 0.304 352 V C 1.372 177.478 176.094 0.021 0.000 1.142 352 V CA 1.093 63.371 62.300 -0.035 0.000 1.282 352 V CB -0.559 31.240 31.823 -0.040 0.000 0.877 352 V HN 1.215 nan 8.190 nan 0.000 0.504 353 G N 2.706 111.499 108.800 -0.012 0.000 2.729 353 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 353 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 353 G C -0.022 174.900 174.900 0.037 0.000 1.252 353 G CA 0.141 45.249 45.100 0.012 0.000 0.751 353 G HN 0.881 nan 8.290 nan 0.000 0.527 354 D N 2.680 123.128 120.400 0.080 0.000 2.772 354 D HA 0.186 4.826 4.640 0.000 0.000 0.227 354 D C 1.321 177.674 176.300 0.088 0.000 1.114 354 D CA 0.590 54.653 54.000 0.105 0.000 0.832 354 D CB 0.175 41.057 40.800 0.137 0.000 1.154 354 D HN 0.737 nan 8.370 nan 0.000 0.514 355 R N 1.527 122.093 120.500 0.110 0.000 2.291 355 R HA 0.293 4.633 4.340 0.000 0.000 0.333 355 R C 0.315 176.707 176.300 0.153 0.000 1.082 355 R CA -0.743 55.404 56.100 0.079 0.000 0.948 355 R CB -0.081 30.227 30.300 0.014 0.000 1.009 355 R HN 0.182 nan 8.270 nan 0.000 0.460 356 V N 1.582 121.549 119.914 0.089 0.000 3.170 356 V HA 0.607 4.727 4.120 0.000 0.000 0.309 356 V C -0.028 176.144 176.094 0.131 0.000 1.071 356 V CA -1.130 61.232 62.300 0.103 0.000 1.063 356 V CB 1.370 33.212 31.823 0.032 0.000 1.123 356 V HN 0.773 nan 8.190 nan 0.000 0.464 357 L N 2.761 124.057 121.223 0.120 0.000 2.541 357 L HA 0.611 4.952 4.340 0.000 0.000 0.266 357 L C -0.518 176.400 176.870 0.081 0.000 0.966 357 L CA -0.652 54.290 54.840 0.171 0.000 0.871 357 L CB 1.404 43.653 42.059 0.316 0.000 1.232 357 L HN 0.956 nan 8.230 nan 0.000 0.408 358 I N 4.190 124.803 120.570 0.072 0.000 2.836 358 I HA 0.513 4.683 4.170 0.000 0.000 0.285 358 I C -0.082 176.081 176.117 0.078 0.000 1.174 358 I CA 0.917 62.241 61.300 0.039 0.000 1.405 358 I CB 1.219 39.280 38.000 0.101 0.000 1.385 358 I HN 0.847 nan 8.210 nan 0.000 0.594 359 T N 5.518 120.119 114.554 0.079 0.000 2.982 359 T HA 0.407 4.757 4.350 0.000 0.000 0.321 359 T C -0.882 173.894 174.700 0.127 0.000 1.229 359 T CA -1.008 61.155 62.100 0.104 0.000 1.044 359 T CB 1.273 70.200 68.868 0.099 0.000 1.184 359 T HN 0.757 nan 8.240 nan 0.000 0.477 360 R N 3.491 124.070 120.500 0.131 0.000 2.288 360 R HA 0.427 4.767 4.340 0.000 0.000 0.326 360 R C -0.127 176.241 176.300 0.112 0.000 0.959 360 R CA -0.701 55.480 56.100 0.136 0.000 0.834 360 R CB 1.135 31.528 30.300 0.155 0.000 1.157 360 R HN 0.649 nan 8.270 nan 0.000 0.470 361 L N 3.437 124.741 121.223 0.135 0.000 2.477 361 L HA 0.033 4.373 4.340 0.000 0.000 0.220 361 L C 1.445 178.344 176.870 0.047 0.000 1.106 361 L CA 1.305 56.195 54.840 0.082 0.000 0.851 361 L CB -0.091 42.010 42.059 0.070 0.000 0.994 361 L HN 0.648 nan 8.230 nan 0.000 0.462 362 D N -0.931 119.500 120.400 0.052 0.000 2.144 362 D HA -0.156 4.485 4.640 0.000 0.000 0.200 362 D C 1.168 177.451 176.300 -0.027 0.000 0.978 362 D CA 0.510 54.522 54.000 0.019 0.000 0.833 362 D CB -0.309 40.507 40.800 0.026 0.000 0.961 362 D HN 0.168 nan 8.370 nan 0.000 0.470 363 L N 0.820 122.000 121.223 -0.070 0.000 2.453 363 L HA 0.121 4.461 4.340 0.000 0.000 0.274 363 L C -1.675 175.122 176.870 -0.121 0.000 1.270 363 L CA -1.496 53.239 54.840 -0.174 0.000 0.822 363 L CB -0.505 41.354 42.059 -0.334 0.000 1.091 363 L HN 0.046 nan 8.230 nan 0.000 0.546 364 P HA 0.031 nan 4.420 nan 0.000 0.265 364 P C -2.063 175.215 177.300 -0.037 0.000 1.222 364 P CA -1.237 61.824 63.100 -0.066 0.000 0.767 364 P CB 0.353 32.028 31.700 -0.042 0.000 0.801 365 P HA -0.210 nan 4.420 nan 0.000 0.220 365 P C 0.824 178.125 177.300 0.002 0.000 1.155 365 P CA 1.987 65.085 63.100 -0.004 0.000 0.880 365 P CB -0.808 30.891 31.700 -0.001 0.000 0.790 366 T N -1.835 112.721 114.554 0.004 0.000 3.607 366 T HA 0.307 4.658 4.350 0.000 0.000 0.225 366 T C -0.003 174.712 174.700 0.024 0.000 0.904 366 T CA -0.434 61.670 62.100 0.007 0.000 0.962 366 T CB -1.373 67.498 68.868 0.004 0.000 1.221 366 T HN 0.229 nan 8.240 nan 0.000 0.641 367 T N 0.024 114.598 114.554 0.034 0.000 3.012 367 T HA 0.448 4.798 4.350 0.000 0.000 0.330 367 T C -0.652 174.105 174.700 0.095 0.000 1.321 367 T CA -1.194 60.948 62.100 0.069 0.000 1.067 367 T CB 1.229 70.167 68.868 0.118 0.000 1.235 367 T HN 0.142 nan 8.240 nan 0.000 0.479 368 L N 2.229 123.527 121.223 0.124 0.000 2.700 368 L HA 0.173 4.513 4.340 0.000 0.000 0.276 368 L C 0.861 177.912 176.870 0.301 0.000 1.200 368 L CA 0.561 55.519 54.840 0.197 0.000 0.951 368 L CB -0.420 41.789 42.059 0.250 0.000 1.226 368 L HN 0.776 nan 8.230 nan 0.000 0.489 369 R N 4.632 125.271 120.500 0.231 0.000 2.609 369 R HA 0.349 4.690 4.340 0.000 0.000 0.326 369 R C -0.401 176.025 176.300 0.209 0.000 1.090 369 R CA -0.365 55.876 56.100 0.235 0.000 1.072 369 R CB 0.267 30.643 30.300 0.126 0.000 1.330 369 R HN 0.495 nan 8.270 nan 0.000 0.572 373 H N -1.880 117.109 119.070 -0.136 0.000 2.901 373 H HA 0.666 5.222 4.556 0.000 0.000 0.267 373 H C -0.272 174.945 175.328 -0.185 0.000 1.434 373 H CA -0.018 55.957 56.048 -0.121 0.000 1.215 373 H CB 1.132 30.801 29.762 -0.156 0.000 1.825 373 H HN 2.365 nan 8.280 nan 0.000 0.470 374 G N -0.010 108.468 108.800 -0.537 0.000 2.317 374 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 374 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 374 G C -2.021 172.750 174.900 -0.216 0.000 1.287 374 G CA -0.525 44.278 45.100 -0.496 0.000 0.850 374 G HN 0.501 nan 8.290 nan 0.000 0.515 375 L N 0.605 121.715 121.223 -0.187 0.000 2.329 375 L HA 0.575 4.915 4.340 0.000 0.000 0.279 375 L C 0.803 177.625 176.870 -0.080 0.000 1.014 375 L CA -0.854 53.925 54.840 -0.100 0.000 0.814 375 L CB 1.084 43.086 42.059 -0.096 0.000 1.257 375 L HN 0.578 nan 8.230 nan 0.000 0.424 376 I N 2.007 122.551 120.570 -0.042 0.000 2.775 376 I HA -0.135 4.035 4.170 0.000 0.000 0.290 376 I C 1.337 177.371 176.117 -0.138 0.000 1.203 376 I CA 0.695 61.950 61.300 -0.075 0.000 1.433 376 I CB 0.898 38.838 38.000 -0.099 0.000 1.354 376 I HN 0.804 nan 8.210 nan 0.000 0.579 377 E N 4.353 124.473 120.200 -0.134 0.000 2.372 377 E HA 0.072 4.422 4.350 0.000 0.000 0.201 377 E C -0.544 175.923 176.600 -0.222 0.000 0.938 377 E CA 0.236 56.566 56.400 -0.117 0.000 0.944 377 E CB 0.643 30.353 29.700 0.017 0.000 0.937 377 E HN 0.750 nan 8.360 nan 0.000 0.495 378 E N -1.089 118.905 120.200 -0.343 0.000 2.393 378 E HA 0.153 4.503 4.350 0.000 0.000 0.282 378 E C -1.326 175.005 176.600 -0.448 0.000 1.096 378 E CA -0.663 55.480 56.400 -0.429 0.000 0.866 378 E CB 0.122 29.734 29.700 -0.147 0.000 1.232 378 E HN -0.114 nan 8.360 nan 0.000 0.431 379 F N 1.668 121.645 119.950 0.046 0.000 2.309 379 F HA 0.450 4.978 4.527 0.000 0.000 0.366 379 F C 0.177 175.994 175.800 0.029 0.000 1.104 379 F CA -0.659 57.365 58.000 0.040 0.000 1.179 379 F CB 0.729 39.746 39.000 0.029 0.000 1.437 379 F HN 0.039 nan 8.300 nan 0.000 0.528 380 K N 3.400 123.894 120.400 0.157 0.000 2.400 380 K HA 0.577 4.898 4.320 0.000 0.000 0.246 380 K C -2.878 173.764 176.600 0.070 0.000 0.995 380 K CA -1.853 54.489 56.287 0.093 0.000 0.840 380 K CB 2.594 35.123 32.500 0.047 0.000 1.293 380 K HN 0.135 nan 8.250 nan 0.000 0.445 381 P HA 0.349 nan 4.420 nan 0.000 0.284 381 P C 0.874 178.161 177.300 -0.022 0.000 1.292 381 P CA -0.615 62.496 63.100 0.018 0.000 0.800 381 P CB 1.004 32.714 31.700 0.016 0.000 1.188 382 I N -0.136 120.408 120.570 -0.044 0.000 2.045 382 I HA -0.319 3.852 4.170 0.000 0.000 0.233 382 I C 2.447 178.521 176.117 -0.073 0.000 1.048 382 I CA 1.929 63.174 61.300 -0.091 0.000 1.313 382 I CB -0.818 37.128 38.000 -0.089 0.000 1.043 382 I HN 0.416 nan 8.210 nan 0.000 0.393 383 K N 0.760 121.133 120.400 -0.044 0.000 1.975 383 K HA -0.354 3.966 4.320 0.000 0.000 0.233 383 K C 1.532 178.119 176.600 -0.022 0.000 0.991 383 K CA 2.606 58.878 56.287 -0.025 0.000 1.022 383 K CB -0.972 31.523 32.500 -0.008 0.000 0.723 383 K HN 0.239 nan 8.250 nan 0.000 0.473 384 D N 0.355 120.750 120.400 -0.009 0.000 3.349 384 D HA -0.220 4.420 4.640 0.000 0.000 0.196 384 D C 1.640 177.937 176.300 -0.004 0.000 1.174 384 D CA 1.440 55.440 54.000 -0.001 0.000 0.955 384 D CB -0.236 40.569 40.800 0.008 0.000 0.858 384 D HN 0.263 nan 8.370 nan 0.000 0.496 385 L N -0.893 120.317 121.223 -0.022 0.000 2.209 385 L HA 0.036 4.376 4.340 0.000 0.000 0.207 385 L C 0.265 177.130 176.870 -0.009 0.000 1.094 385 L CA 0.349 55.181 54.840 -0.013 0.000 0.790 385 L CB -0.118 41.917 42.059 -0.041 0.000 0.932 385 L HN 0.005 nan 8.230 nan 0.000 0.447 386 N N 0.469 119.157 118.700 -0.019 0.000 2.858 386 N HA -0.135 4.605 4.740 0.000 0.000 0.247 386 N C -0.323 175.173 175.510 -0.023 0.000 1.092 386 N CA 0.373 53.417 53.050 -0.009 0.000 0.675 386 N CB -1.820 36.673 38.487 0.010 0.000 0.959 386 N HN 0.245 nan 8.380 nan 0.000 0.558 387 I N 0.818 121.359 120.570 -0.048 0.000 2.662 387 I HA -0.095 4.075 4.170 0.000 0.000 0.285 387 I C 0.949 177.027 176.117 -0.065 0.000 1.161 387 I CA 0.853 62.121 61.300 -0.054 0.000 1.415 387 I CB 0.307 38.244 38.000 -0.106 0.000 1.385 387 I HN -0.124 nan 8.210 nan 0.000 0.552 388 K N 6.858 127.218 120.400 -0.067 0.000 2.207 388 K HA 0.238 4.559 4.320 0.000 0.000 0.255 388 K C 0.409 176.948 176.600 -0.100 0.000 0.941 388 K CA -0.810 55.412 56.287 -0.109 0.000 0.825 388 K CB 2.380 34.817 32.500 -0.104 0.000 1.119 388 K HN 0.443 nan 8.250 nan 0.000 0.430 389 K N 1.671 121.989 120.400 -0.137 0.000 2.366 389 K HA -0.113 4.207 4.320 0.000 0.000 0.198 389 K C -0.132 176.424 176.600 -0.074 0.000 1.044 389 K CA 0.831 57.056 56.287 -0.103 0.000 0.973 389 K CB 0.133 32.560 32.500 -0.122 0.000 0.767 389 K HN 0.797 nan 8.250 nan 0.000 0.475 390 E N 0.860 121.015 120.200 -0.075 0.000 2.359 390 E HA -0.202 4.148 4.350 0.000 0.000 0.157 390 E C -1.565 175.019 176.600 -0.027 0.000 1.718 390 E CA -0.055 56.331 56.400 -0.023 0.000 0.620 390 E CB -0.698 29.027 29.700 0.042 0.000 1.057 390 E HN 0.050 nan 8.360 nan 0.000 0.322 391 V N 4.570 124.454 119.914 -0.050 0.000 2.919 391 V HA 0.749 4.869 4.120 0.000 0.000 0.316 391 V C 0.005 176.086 176.094 -0.021 0.000 1.077 391 V CA -0.362 61.918 62.300 -0.034 0.000 0.977 391 V CB 1.888 33.683 31.823 -0.046 0.000 1.039 391 V HN 0.465 nan 8.190 nan 0.000 0.441 392 L N 2.341 123.559 121.223 -0.009 0.000 2.541 392 L HA 0.718 5.058 4.340 0.000 0.000 0.266 392 L C -0.797 176.076 176.870 0.005 0.000 0.966 392 L CA -0.744 54.096 54.840 -0.000 0.000 0.871 392 L CB 1.657 43.717 42.059 0.001 0.000 1.232 392 L HN 0.473 nan 8.230 nan 0.000 0.408 393 R N 2.168 122.675 120.500 0.010 0.000 2.598 393 R HA 0.585 4.925 4.340 0.000 0.000 0.279 393 R C -0.709 175.602 176.300 0.018 0.000 0.984 393 R CA -0.691 55.417 56.100 0.014 0.000 0.999 393 R CB 2.164 32.474 30.300 0.017 0.000 1.114 393 R HN 0.683 nan 8.270 nan 0.000 0.493 394 E N 1.178 121.388 120.200 0.017 0.000 2.266 394 E HA 0.476 4.827 4.350 0.000 0.000 0.268 394 E C -1.259 175.353 176.600 0.020 0.000 0.879 394 E CA -0.749 55.663 56.400 0.020 0.000 0.762 394 E CB 2.227 31.936 29.700 0.015 0.000 1.199 394 E HN 0.765 nan 8.360 nan 0.000 0.422 395 G N 2.615 111.430 108.800 0.026 0.000 2.569 395 G HA2 0.491 4.451 3.960 0.000 0.000 0.300 395 G HA3 0.491 4.451 3.960 0.000 0.000 0.300 395 G C -0.799 174.115 174.900 0.024 0.000 1.269 395 G CA -0.670 44.446 45.100 0.026 0.000 0.959 395 G HN 0.430 nan 8.290 nan 0.000 0.478 396 K N -0.792 119.620 120.400 0.019 0.000 2.098 396 K HA 0.518 4.838 4.320 0.000 0.000 0.244 396 K C -0.614 175.995 176.600 0.015 0.000 1.014 396 K CA -0.666 55.627 56.287 0.010 0.000 0.917 396 K CB 2.067 34.570 32.500 0.005 0.000 1.072 396 K HN 0.128 nan 8.250 nan 0.000 0.477 397 V N 2.748 122.660 119.914 -0.003 0.000 2.233 397 V HA 0.152 4.272 4.120 0.000 0.000 0.261 397 V C -0.373 175.715 176.094 -0.010 0.000 1.076 397 V CA -0.657 61.639 62.300 -0.007 0.000 1.001 397 V CB -0.038 31.745 31.823 -0.065 0.000 1.206 397 V HN 0.609 nan 8.190 nan 0.000 0.468 398 K N 3.221 123.626 120.400 0.009 0.000 2.126 398 K HA 0.616 4.936 4.320 0.000 0.000 0.257 398 K C -0.086 176.525 176.600 0.018 0.000 1.007 398 K CA -0.450 55.842 56.287 0.008 0.000 0.928 398 K CB 1.507 34.015 32.500 0.013 0.000 1.013 398 K HN 0.631 nan 8.250 nan 0.000 0.473 399 I N -0.827 119.751 120.570 0.014 0.000 2.555 399 I HA 0.277 4.448 4.170 0.000 0.000 0.275 399 I C -0.225 175.907 176.117 0.024 0.000 1.082 399 I CA -0.836 60.478 61.300 0.022 0.000 1.167 399 I CB 0.760 38.768 38.000 0.013 0.000 1.312 399 I HN 0.444 nan 8.210 nan 0.000 0.493 400 D N 5.048 125.468 120.400 0.033 0.000 2.348 400 D HA 0.049 4.689 4.640 0.000 0.000 0.272 400 D C 1.445 177.766 176.300 0.036 0.000 1.237 400 D CA -0.047 53.973 54.000 0.034 0.000 1.042 400 D CB 0.921 41.746 40.800 0.042 0.000 1.117 400 D HN 0.637 nan 8.370 nan 0.000 0.548 401 K N -0.251 120.172 120.400 0.038 0.000 2.063 401 K HA -0.064 4.256 4.320 0.000 0.000 0.208 401 K C 1.049 177.673 176.600 0.039 0.000 1.048 401 K CA 0.844 57.153 56.287 0.035 0.000 0.928 401 K CB -0.943 31.580 32.500 0.038 0.000 0.713 401 K HN 0.260 nan 8.250 nan 0.000 0.442 402 G N 2.176 111.008 108.800 0.053 0.000 2.343 402 G HA2 0.060 4.020 3.960 0.000 0.000 0.254 402 G HA3 0.060 4.020 3.960 0.000 0.000 0.254 402 G C 0.555 175.487 174.900 0.053 0.000 1.277 402 G CA -0.330 44.803 45.100 0.055 0.000 0.909 402 G HN 0.410 nan 8.290 nan 0.000 0.502 403 R N 1.662 122.190 120.500 0.046 0.000 2.293 403 R HA -0.201 4.139 4.340 0.000 0.000 0.228 403 R C 0.442 176.784 176.300 0.071 0.000 1.105 403 R CA 1.843 57.975 56.100 0.053 0.000 0.860 403 R CB -1.381 28.951 30.300 0.054 0.000 0.923 403 R HN 0.429 nan 8.270 nan 0.000 0.414 404 T N 0.688 115.300 114.554 0.096 0.000 2.885 404 T HA 0.615 4.965 4.350 0.000 0.000 0.285 404 T C -0.955 173.813 174.700 0.114 0.000 1.019 404 T CA -0.714 61.465 62.100 0.132 0.000 1.010 404 T CB 2.527 71.540 68.868 0.240 0.000 1.022 404 T HN 0.105 nan 8.240 nan 0.000 0.466 405 V N 3.364 123.342 119.914 0.106 0.000 2.752 405 V HA 0.462 4.582 4.120 0.000 0.000 0.302 405 V C -1.274 174.870 176.094 0.083 0.000 1.133 405 V CA -0.824 61.529 62.300 0.089 0.000 0.919 405 V CB 1.902 33.766 31.823 0.067 0.000 1.026 405 V HN 0.740 nan 8.190 nan 0.000 0.429 406 I N 3.612 124.231 120.570 0.082 0.000 2.404 406 I HA 0.615 4.785 4.170 0.000 0.000 0.293 406 I C -0.537 175.608 176.117 0.046 0.000 0.992 406 I CA -0.065 61.278 61.300 0.071 0.000 1.149 406 I CB 1.740 39.792 38.000 0.087 0.000 1.315 406 I HN 0.671 nan 8.210 nan 0.000 0.446 407 D N 3.852 124.273 120.400 0.035 0.000 2.575 407 D HA 0.658 5.298 4.640 0.000 0.000 0.250 407 D C 0.321 176.633 176.300 0.020 0.000 1.279 407 D CA 0.125 54.138 54.000 0.023 0.000 0.925 407 D CB 1.191 42.001 40.800 0.016 0.000 1.261 407 D HN 0.667 nan 8.370 nan 0.000 0.567 408 G N 2.537 111.349 108.800 0.020 0.000 4.172 408 G HA2 -0.203 3.757 3.960 0.000 0.000 0.204 408 G HA3 -0.203 3.757 3.960 0.000 0.000 0.204 408 G C 0.844 175.757 174.900 0.021 0.000 1.256 408 G CA 0.086 45.197 45.100 0.018 0.000 0.886 408 G HN 0.439 nan 8.290 nan 0.000 0.344 409 L N 2.356 123.596 121.223 0.028 0.000 2.013 409 L HA 0.464 4.804 4.340 0.000 0.000 0.212 409 L C 2.069 178.956 176.870 0.029 0.000 1.073 409 L CA 2.480 57.339 54.840 0.032 0.000 0.753 409 L CB -0.579 41.505 42.059 0.042 0.000 0.890 409 L HN 0.641 nan 8.230 nan 0.000 0.432 410 A N -1.200 121.635 122.820 0.025 0.000 2.279 410 A HA 0.494 4.814 4.320 0.000 0.000 0.303 410 A C -0.380 177.212 177.584 0.013 0.000 1.108 410 A CA -0.508 51.541 52.037 0.020 0.000 0.830 410 A CB 0.294 19.303 19.000 0.015 0.000 1.106 410 A HN 0.346 nan 8.150 nan 0.000 0.493 411 Q N 0.887 120.695 119.800 0.012 0.000 2.296 411 Q HA 0.286 4.626 4.340 0.000 0.000 0.257 411 Q C 0.924 176.923 176.000 -0.001 0.000 0.942 411 Q CA -0.114 55.694 55.803 0.008 0.000 0.939 411 Q CB 1.503 30.249 28.738 0.012 0.000 1.198 411 Q HN 0.844 nan 8.270 nan 0.000 0.429 412 S N 3.232 118.928 115.700 -0.006 0.000 2.408 412 S HA -0.241 4.229 4.470 0.000 0.000 0.241 412 S C 0.536 175.123 174.600 -0.022 0.000 1.080 412 S CA 1.636 59.826 58.200 -0.017 0.000 1.109 412 S CB -0.034 63.156 63.200 -0.016 0.000 0.966 412 S HN 0.554 nan 8.310 nan 0.000 0.449 413 K N 2.280 122.671 120.400 -0.014 0.000 2.307 413 K HA 0.107 4.427 4.320 0.000 0.000 0.219 413 K C 0.954 177.545 176.600 -0.014 0.000 1.220 413 K CA 0.577 56.855 56.287 -0.015 0.000 1.208 413 K CB -0.758 31.738 32.500 -0.007 0.000 1.270 413 K HN 0.533 nan 8.250 nan 0.000 0.225 414 V N -2.373 117.526 119.914 -0.025 0.000 2.055 414 V HA -0.411 3.710 4.120 0.000 0.000 0.094 414 V C 1.597 177.687 176.094 -0.008 0.000 0.455 414 V CA 1.681 63.968 62.300 -0.023 0.000 1.372 414 V CB -2.411 29.400 31.823 -0.021 0.000 1.621 414 V HN 0.617 nan 8.190 nan 0.000 0.901 415 A N 0.229 123.048 122.820 -0.001 0.000 1.948 415 A HA 0.109 4.430 4.320 0.000 0.000 0.220 415 A C 2.673 180.264 177.584 0.012 0.000 1.177 415 A CA 3.099 55.142 52.037 0.010 0.000 0.636 415 A CB -0.965 18.045 19.000 0.017 0.000 0.815 415 A HN 2.226 nan 8.150 nan 0.000 0.449 416 A N -0.297 122.527 122.820 0.008 0.000 2.054 416 A HA -0.249 4.072 4.320 0.000 0.000 0.223 416 A C 1.816 179.409 177.584 0.015 0.000 1.169 416 A CA 2.195 54.239 52.037 0.012 0.000 0.655 416 A CB -0.453 18.550 19.000 0.005 0.000 0.812 416 A HN 0.518 nan 8.150 nan 0.000 0.462 417 E N -0.161 120.045 120.200 0.010 0.000 2.031 417 E HA -0.159 4.191 4.350 0.000 0.000 0.193 417 E C 1.941 178.545 176.600 0.006 0.000 0.994 417 E CA 1.670 58.077 56.400 0.011 0.000 0.800 417 E CB -0.402 29.302 29.700 0.007 0.000 0.752 417 E HN 0.762 nan 8.360 nan 0.000 0.447 418 K N 0.229 120.631 120.400 0.004 0.000 2.296 418 K HA -0.016 4.305 4.320 0.000 0.000 0.200 418 K C 0.867 177.470 176.600 0.005 0.000 1.048 418 K CA 0.057 56.342 56.287 -0.005 0.000 0.966 418 K CB 0.056 32.553 32.500 -0.007 0.000 0.754 418 K HN 0.016 nan 8.250 nan 0.000 0.466 419 L N 3.585 124.821 121.223 0.021 0.000 2.919 419 L HA 0.132 4.473 4.340 0.000 0.000 0.242 419 L C 0.076 176.962 176.870 0.028 0.000 1.366 419 L CA -0.072 54.790 54.840 0.037 0.000 1.212 419 L CB -0.537 41.547 42.059 0.041 0.000 1.604 419 L HN 0.122 nan 8.230 nan 0.000 0.433 420 I N -2.647 117.932 120.570 0.014 0.000 3.709 420 I HA 0.622 4.793 4.170 0.000 0.000 0.274 420 I C 1.281 177.400 176.117 0.002 0.000 1.240 420 I CA -0.427 60.877 61.300 0.007 0.000 1.076 420 I CB -0.184 37.816 38.000 0.001 0.000 1.389 420 I HN 0.206 nan 8.210 nan 0.000 0.529 421 G N 1.981 110.776 108.800 -0.009 0.000 2.458 421 G HA2 -0.225 3.735 3.960 0.000 0.000 0.300 421 G HA3 -0.225 3.735 3.960 0.000 0.000 0.300 421 G C 0.467 175.365 174.900 -0.003 0.000 0.870 421 G CA 0.876 45.968 45.100 -0.014 0.000 0.987 421 G HN 0.781 nan 8.290 nan 0.000 0.503 422 E N -0.020 120.184 120.200 0.006 0.000 3.388 422 E HA 0.398 4.748 4.350 0.000 0.000 0.402 422 E C 0.754 177.359 176.600 0.009 0.000 0.387 422 E CA 0.028 56.442 56.400 0.024 0.000 2.276 422 E CB 0.443 30.172 29.700 0.049 0.000 2.207 422 E HN 0.637 nan 8.360 nan 0.000 0.469 423 E N -0.282 119.926 120.200 0.012 0.000 2.416 423 E HA 0.525 4.875 4.350 0.000 0.000 0.280 423 E C -0.402 176.204 176.600 0.011 0.000 1.055 423 E CA -0.247 56.154 56.400 0.001 0.000 0.825 423 E CB 2.271 31.971 29.700 -0.000 0.000 1.312 423 E HN 0.362 nan 8.360 nan 0.000 0.452 424 I N -2.586 117.993 120.570 0.014 0.000 3.203 424 I HA 0.674 4.844 4.170 0.000 0.000 0.321 424 I C -1.064 175.091 176.117 0.063 0.000 1.415 424 I CA -0.941 60.384 61.300 0.042 0.000 0.909 424 I CB 1.717 39.760 38.000 0.071 0.000 1.260 424 I HN 0.776 nan 8.210 nan 0.000 0.499 425 S N 0.304 116.058 115.700 0.091 0.000 2.683 425 S HA 0.719 5.190 4.470 0.000 0.000 0.264 425 S C -1.289 173.357 174.600 0.075 0.000 1.066 425 S CA -0.704 57.552 58.200 0.094 0.000 0.846 425 S CB 1.243 64.471 63.200 0.048 0.000 1.114 425 S HN 1.389 nan 8.310 nan 0.000 0.476 426 I N -1.843 118.753 120.570 0.044 0.000 2.969 426 I HA 0.587 4.757 4.170 0.000 0.000 0.307 426 I C 0.813 176.930 176.117 -0.001 0.000 1.149 426 I CA -1.209 60.099 61.300 0.012 0.000 1.008 426 I CB 2.224 40.209 38.000 -0.025 0.000 1.232 426 I HN 0.949 nan 8.210 nan 0.000 0.435 427 E N 2.053 122.249 120.200 -0.006 0.000 2.478 427 E HA 0.010 4.360 4.350 0.000 0.000 0.198 427 E C 1.118 177.710 176.600 -0.014 0.000 1.046 427 E CA 0.681 57.076 56.400 -0.008 0.000 0.870 427 E CB -0.200 29.496 29.700 -0.007 0.000 0.818 427 E HN 0.907 nan 8.360 nan 0.000 0.527 428 G N 1.628 110.415 108.800 -0.022 0.000 3.471 428 G HA2 0.105 4.065 3.960 0.000 0.000 0.254 428 G HA3 0.105 4.065 3.960 0.000 0.000 0.254 428 G C -0.468 174.419 174.900 -0.021 0.000 1.199 428 G CA -0.488 44.596 45.100 -0.027 0.000 1.683 428 G HN -0.025 nan 8.290 nan 0.000 0.625 429 K N -0.421 119.972 120.400 -0.013 0.000 1.129 429 K HA -0.199 4.121 4.320 0.000 0.000 0.768 429 K C 0.246 176.844 176.600 -0.003 0.000 1.987 429 K CA 1.002 57.285 56.287 -0.008 0.000 1.235 429 K CB -0.843 31.652 32.500 -0.008 0.000 2.286 429 K HN 0.561 nan 8.250 nan 0.000 0.408 430 D N 0.732 121.132 120.400 0.000 0.000 2.622 430 D HA 0.307 4.947 4.640 0.000 0.000 0.227 430 D C 0.542 176.850 176.300 0.013 0.000 1.159 430 D CA 0.972 54.976 54.000 0.006 0.000 0.865 430 D CB 0.183 40.987 40.800 0.006 0.000 1.207 430 D HN 0.625 nan 8.370 nan 0.000 0.492 431 I N -0.831 119.756 120.570 0.028 0.000 1.642 431 I HA 0.111 4.281 4.170 0.000 0.000 0.315 431 I C -1.560 174.606 176.117 0.081 0.000 3.084 431 I CA -0.557 60.775 61.300 0.054 0.000 1.028 431 I CB 0.203 38.226 38.000 0.038 0.000 2.455 431 I HN 0.505 nan 8.210 nan 0.000 0.686 432 V N 4.790 124.778 119.914 0.123 0.000 3.181 432 V HA 1.088 5.208 4.120 0.000 0.000 0.307 432 V C -0.382 175.806 176.094 0.156 0.000 1.310 432 V CA 0.718 63.088 62.300 0.116 0.000 1.067 432 V CB 1.974 33.827 31.823 0.050 0.000 1.081 432 V HN 1.232 nan 8.190 nan 0.000 0.453 433 G N 1.167 109.997 108.800 0.051 0.000 2.694 433 G HA2 0.647 4.607 3.960 0.000 0.000 0.246 433 G HA3 0.647 4.607 3.960 0.000 0.000 0.246 433 G C -1.123 173.690 174.900 -0.145 0.000 1.205 433 G CA -0.010 45.009 45.100 -0.136 0.000 0.891 433 G HN 1.192 nan 8.290 nan 0.000 0.515 434 K N 0.443 120.707 120.400 -0.228 0.000 2.474 434 K HA 0.098 4.418 4.320 0.000 0.000 0.313 434 K C -0.568 175.939 176.600 -0.155 0.000 1.204 434 K CA -0.690 55.513 56.287 -0.139 0.000 1.122 434 K CB 0.182 32.622 32.500 -0.100 0.000 1.407 434 K HN 0.852 nan 8.250 nan 0.000 0.450 435 I N 2.699 123.211 120.570 -0.096 0.000 2.907 435 I HA -0.057 4.113 4.170 0.000 0.000 0.285 435 I C 1.005 177.086 176.117 -0.061 0.000 1.189 435 I CA 0.089 61.347 61.300 -0.070 0.000 1.376 435 I CB 0.582 38.570 38.000 -0.021 0.000 1.420 435 I HN 0.725 nan 8.210 nan 0.000 0.544 436 K N 5.260 125.617 120.400 -0.072 0.000 2.078 436 K HA 0.244 4.565 4.320 0.000 0.000 0.203 436 K C 0.855 177.440 176.600 -0.026 0.000 1.043 436 K CA 0.940 57.195 56.287 -0.053 0.000 0.960 436 K CB 0.236 32.699 32.500 -0.062 0.000 0.761 436 K HN 0.907 nan 8.250 nan 0.000 0.448 437 G N -0.839 107.952 108.800 -0.014 0.000 2.827 437 G HA2 0.462 4.423 3.960 0.000 0.000 0.296 437 G HA3 0.462 4.423 3.960 0.000 0.000 0.296 437 G C -1.102 173.819 174.900 0.034 0.000 1.362 437 G CA -0.115 44.992 45.100 0.011 0.000 0.809 437 G HN 0.307 nan 8.290 nan 0.000 0.522 438 T N -3.923 110.671 114.554 0.067 0.000 2.693 438 T HA 0.653 5.003 4.350 0.000 0.000 0.304 438 T C -0.459 174.360 174.700 0.199 0.000 1.471 438 T CA 0.004 62.166 62.100 0.104 0.000 0.993 438 T CB 1.742 70.652 68.868 0.070 0.000 1.554 438 T HN 1.449 nan 8.240 nan 0.000 0.496 439 F N 0.342 120.295 119.950 0.006 0.000 1.772 439 F HA 0.555 5.082 4.527 0.000 0.000 0.237 439 F C 1.184 176.988 175.800 0.007 0.000 1.224 439 F CA 1.133 59.136 58.000 0.005 0.000 1.315 439 F CB -0.294 38.709 39.000 0.005 0.000 1.872 439 F HN 1.228 nan 8.300 nan 0.000 0.307 440 G N 2.695 111.358 108.800 -0.230 0.000 2.900 440 G HA2 -0.205 3.755 3.960 0.000 0.000 0.335 440 G HA3 -0.205 3.755 3.960 0.000 0.000 0.335 440 G C 1.097 175.743 174.900 -0.424 0.000 0.194 440 G CA 0.945 45.842 45.100 -0.339 0.000 1.227 440 G HN 0.961 nan 8.290 nan 0.000 0.354 441 T N -0.493 113.722 114.554 -0.565 0.000 2.869 441 T HA -0.122 4.228 4.350 0.000 0.000 0.270 441 T C 1.074 175.657 174.700 -0.195 0.000 1.082 441 T CA 1.784 63.661 62.100 -0.372 0.000 1.123 441 T CB -0.158 68.530 68.868 -0.299 0.000 0.856 441 T HN 0.747 nan 8.240 nan 0.000 0.499 442 K N 1.236 121.538 120.400 -0.164 0.000 2.530 442 K HA 0.532 4.852 4.320 0.000 0.000 0.230 442 K C 0.383 176.942 176.600 -0.068 0.000 1.002 442 K CA -0.750 55.482 56.287 -0.093 0.000 1.014 442 K CB 0.775 33.231 32.500 -0.072 0.000 1.286 442 K HN 0.195 nan 8.250 nan 0.000 0.480 443 G N 3.970 112.738 108.800 -0.053 0.000 2.137 443 G HA2 -0.233 3.727 3.960 0.000 0.000 0.241 443 G HA3 -0.233 3.727 3.960 0.000 0.000 0.241 443 G C -0.381 174.507 174.900 -0.019 0.000 0.689 443 G CA 0.207 45.290 45.100 -0.027 0.000 1.099 443 G HN 0.594 nan 8.290 nan 0.000 0.332 444 L N 0.896 122.109 121.223 -0.017 0.000 2.415 444 L HA 0.808 5.148 4.340 0.000 0.000 0.256 444 L C -0.344 176.545 176.870 0.031 0.000 1.010 444 L CA -1.268 53.576 54.840 0.007 0.000 0.826 444 L CB 2.188 44.246 42.059 -0.002 0.000 1.405 444 L HN 0.268 nan 8.230 nan 0.000 0.410 445 L N 0.197 121.450 121.223 0.050 0.000 2.540 445 L HA 0.799 5.139 4.340 0.000 0.000 0.256 445 L C -0.401 176.511 176.870 0.070 0.000 1.001 445 L CA -0.272 54.602 54.840 0.057 0.000 0.843 445 L CB 2.187 44.273 42.059 0.046 0.000 1.436 445 L HN 0.594 nan 8.230 nan 0.000 0.410 446 T N -0.323 114.264 114.554 0.055 0.000 2.903 446 T HA 0.990 5.340 4.350 0.000 0.000 0.299 446 T C -1.324 173.365 174.700 -0.018 0.000 1.093 446 T CA 0.342 62.472 62.100 0.049 0.000 1.002 446 T CB 1.790 70.692 68.868 0.057 0.000 1.127 446 T HN 1.196 nan 8.240 nan 0.000 0.488 447 A N 2.186 124.957 122.820 -0.082 0.000 2.483 447 A HA 0.763 5.084 4.320 0.000 0.000 0.306 447 A C -1.589 175.721 177.584 -0.458 0.000 1.137 447 A CA -0.766 51.118 52.037 -0.255 0.000 0.626 447 A CB 0.951 19.756 19.000 -0.325 0.000 1.352 447 A HN 0.898 nan 8.150 nan 0.000 0.508 448 E N -0.108 119.730 120.200 -0.603 0.000 2.263 448 E HA 0.835 5.185 4.350 0.000 0.000 0.264 448 E C -1.441 174.625 176.600 -0.890 0.000 0.923 448 E CA -0.295 55.773 56.400 -0.554 0.000 0.802 448 E CB 1.514 31.084 29.700 -0.216 0.000 1.228 448 E HN 0.483 nan 8.360 nan 0.000 0.417 449 F N -0.513 119.439 119.950 0.002 0.000 3.012 449 F HA 0.474 5.002 4.527 0.000 0.000 0.346 449 F C 0.414 176.214 175.800 -0.000 0.000 1.239 449 F CA -1.165 56.835 58.000 0.001 0.000 1.028 449 F CB 1.283 40.284 39.000 0.001 0.000 1.497 449 F HN 0.306 nan 8.300 nan 0.000 0.521 450 S N 0.074 115.914 115.700 0.233 0.000 2.474 450 S HA 0.659 5.129 4.470 0.000 0.000 0.224 450 S C -0.196 174.456 174.600 0.086 0.000 1.209 450 S CA -0.177 58.092 58.200 0.116 0.000 1.212 450 S CB 0.506 63.751 63.200 0.074 0.000 1.137 450 S HN 1.132 nan 8.310 nan 0.000 0.446 451 G N 1.608 110.462 108.800 0.090 0.000 2.345 451 G HA2 0.166 4.127 3.960 0.000 0.000 0.285 451 G HA3 0.166 4.127 3.960 0.000 0.000 0.285 451 G C -1.870 173.040 174.900 0.016 0.000 1.297 451 G CA -0.999 44.123 45.100 0.038 0.000 0.875 451 G HN 0.304 nan 8.290 nan 0.000 0.506 452 N N -0.998 117.685 118.700 -0.029 0.000 2.487 452 N HA 0.470 5.210 4.740 0.000 0.000 0.292 452 N C 0.289 175.701 175.510 -0.163 0.000 1.108 452 N CA -0.251 52.757 53.050 -0.069 0.000 0.956 452 N CB 1.673 40.132 38.487 -0.046 0.000 1.176 452 N HN 0.818 nan 8.380 nan 0.000 0.484 453 V N -0.047 119.712 119.914 -0.259 0.000 2.611 453 V HA 0.313 4.434 4.120 0.000 0.000 0.286 453 V C -0.114 175.855 176.094 -0.209 0.000 1.118 453 V CA -0.781 61.307 62.300 -0.354 0.000 1.334 453 V CB -0.413 30.948 31.823 -0.770 0.000 1.555 453 V HN 0.664 nan 8.190 nan 0.000 0.594 454 E N 2.409 122.532 120.200 -0.128 0.000 3.056 454 E HA -0.160 4.190 4.350 0.000 0.000 0.264 454 E C 0.613 177.168 176.600 -0.075 0.000 0.899 454 E CA 0.424 56.776 56.400 -0.080 0.000 0.966 454 E CB 0.088 29.753 29.700 -0.058 0.000 0.913 454 E HN 0.797 nan 8.360 nan 0.000 0.522 455 N N 3.187 121.855 118.700 -0.053 0.000 1.990 455 N HA -0.259 4.481 4.740 0.000 0.000 0.291 455 N C -0.732 174.755 175.510 -0.038 0.000 1.249 455 N CA 1.082 54.108 53.050 -0.039 0.000 0.808 455 N CB 0.289 38.763 38.487 -0.021 0.000 1.040 455 N HN 0.564 nan 8.380 nan 0.000 0.484 456 R N 0.440 120.920 120.500 -0.034 0.000 3.193 456 R HA -0.141 4.199 4.340 0.000 0.000 0.265 456 R C -1.391 174.886 176.300 -0.038 0.000 1.067 456 R CA 0.577 56.661 56.100 -0.028 0.000 0.707 456 R CB -1.731 28.556 30.300 -0.021 0.000 1.251 456 R HN 0.613 nan 8.270 nan 0.000 0.401 457 D N 1.129 121.497 120.400 -0.052 0.000 2.749 457 D HA 0.132 4.772 4.640 0.000 0.000 0.338 457 D C -0.558 175.711 176.300 -0.052 0.000 1.236 457 D CA -0.607 53.354 54.000 -0.064 0.000 0.845 457 D CB 0.665 41.401 40.800 -0.108 0.000 1.080 457 D HN 0.074 nan 8.370 nan 0.000 0.497 458 K N 0.151 120.535 120.400 -0.027 0.000 2.502 458 K HA -0.026 4.294 4.320 0.000 0.000 0.268 458 K C 0.427 177.025 176.600 -0.002 0.000 1.025 458 K CA 0.499 56.780 56.287 -0.009 0.000 1.139 458 K CB 0.259 32.757 32.500 -0.005 0.000 0.810 458 K HN 0.135 nan 8.250 nan 0.000 0.483 459 V N 1.628 121.554 119.914 0.019 0.000 2.732 459 V HA 0.666 4.786 4.120 0.000 0.000 0.310 459 V C 0.025 176.142 176.094 0.037 0.000 1.053 459 V CA -0.983 61.342 62.300 0.042 0.000 0.957 459 V CB 1.393 33.269 31.823 0.089 0.000 1.018 459 V HN 0.653 nan 8.190 nan 0.000 0.452 460 I N 1.789 122.381 120.570 0.038 0.000 2.418 460 I HA 0.625 4.795 4.170 0.000 0.000 0.287 460 I C -0.891 175.244 176.117 0.031 0.000 1.008 460 I CA -0.841 60.476 61.300 0.028 0.000 1.104 460 I CB 1.716 39.726 38.000 0.017 0.000 1.264 460 I HN 0.635 nan 8.210 nan 0.000 0.438 461 L N 5.782 127.023 121.223 0.030 0.000 2.259 461 L HA 0.473 4.813 4.340 0.000 0.000 0.288 461 L C -0.724 176.158 176.870 0.019 0.000 1.051 461 L CA 0.264 55.123 54.840 0.031 0.000 0.824 461 L CB 0.488 42.569 42.059 0.038 0.000 1.206 461 L HN 0.703 nan 8.230 nan 0.000 0.429 462 N N 4.400 123.107 118.700 0.011 0.000 2.469 462 N HA 0.515 5.256 4.740 0.000 0.000 0.253 462 N C -1.080 174.430 175.510 -0.000 0.000 0.970 462 N CA -0.386 52.663 53.050 -0.002 0.000 0.940 462 N CB 0.686 39.162 38.487 -0.018 0.000 1.128 462 N HN 0.597 nan 8.380 nan 0.000 0.503 463 R N 2.369 122.866 120.500 -0.004 0.000 2.807 463 R HA 0.489 4.830 4.340 0.000 0.000 0.276 463 R C -0.814 175.445 176.300 -0.068 0.000 0.979 463 R CA -0.908 55.185 56.100 -0.011 0.000 0.928 463 R CB 1.726 32.034 30.300 0.013 0.000 1.191 463 R HN 0.375 nan 8.270 nan 0.000 0.471 464 L N 3.267 124.435 121.223 -0.092 0.000 2.287 464 L HA 0.423 4.763 4.340 0.000 0.000 0.280 464 L C 0.401 176.975 176.870 -0.494 0.000 1.055 464 L CA -0.558 54.192 54.840 -0.151 0.000 0.863 464 L CB 0.515 42.571 42.059 -0.004 0.000 1.245 464 L HN 0.325 nan 8.230 nan 0.000 0.432 465 R N 2.051 122.217 120.500 -0.556 0.000 2.523 465 R HA 0.402 4.742 4.340 0.000 0.000 0.229 465 R C 0.085 175.918 176.300 -0.779 0.000 1.265 465 R CA -0.640 54.899 56.100 -0.936 0.000 1.081 465 R CB 0.313 30.293 30.300 -0.533 0.000 1.540 465 R HN 0.498 nan 8.270 nan 0.000 0.560 466 R N 0.876 120.943 120.500 -0.721 0.000 2.992 466 R HA -0.149 4.192 4.340 0.000 0.000 0.263 466 R C -1.435 174.701 176.300 -0.273 0.000 0.902 466 R CA 0.400 56.288 56.100 -0.353 0.000 0.667 466 R CB -1.094 29.088 30.300 -0.197 0.000 1.504 466 R HN 0.413 nan 8.270 nan 0.000 0.489 467 W N 2.605 123.907 121.300 0.003 0.000 2.170 467 W HA 0.587 5.247 4.660 0.000 0.000 0.336 467 W C 1.157 177.674 176.519 -0.002 0.000 1.283 467 W CA 0.921 58.268 57.345 0.003 0.000 1.224 467 W CB 0.763 30.226 29.460 0.005 0.000 1.132 467 W HN 0.677 nan 8.180 nan 0.000 0.571 468 G N 0.000 108.927 108.800 0.212 0.000 5.446 468 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 468 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 468 G CA 0.000 45.170 45.100 0.117 0.000 0.502 468 G HN 0.000 nan 8.290 nan 0.000 0.925