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 1wb2_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 0.000 176.586 176.600 -0.023 0.000 1.382 -4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 -4 E CB 0.000 29.708 29.700 0.014 0.000 0.812 -3 G N 2.220 111.002 108.800 -0.030 0.000 2.885 -3 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 -3 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 -3 G C -0.144 174.724 174.900 -0.053 0.000 1.216 -3 G CA -0.725 44.338 45.100 -0.062 0.000 0.790 -3 G HN 0.173 nan 8.290 nan 0.000 0.631 -2 R N 2.316 122.787 120.500 -0.048 0.000 2.973 -2 R HA 0.310 4.650 4.340 0.000 0.000 0.277 -2 R C -1.745 174.545 176.300 -0.016 0.000 1.000 -2 R CA -0.201 55.883 56.100 -0.027 0.000 1.175 -2 R CB -0.543 29.739 30.300 -0.031 0.000 1.113 -2 R HN 0.489 nan 8.270 nan 0.000 0.495 -1 P HA -0.024 nan 4.420 nan 0.000 0.265 -1 P C -0.716 176.639 177.300 0.093 0.000 1.193 -1 P CA 0.327 63.486 63.100 0.099 0.000 0.765 -1 P CB 0.398 32.128 31.700 0.049 0.000 0.823 0 H N 1.356 120.406 119.070 -0.033 0.000 2.503 0 H HA 0.107 4.664 4.556 0.000 0.000 0.375 0 H C 1.348 176.641 175.328 -0.058 0.000 1.801 0 H CA 0.154 56.182 56.048 -0.035 0.000 1.450 0 H CB 0.012 29.761 29.762 -0.022 0.000 1.601 0 H HN 0.402 nan 8.280 nan 0.000 0.581 1 M N 1.670 121.309 119.600 0.065 0.000 2.608 1 M HA -0.021 4.459 4.480 0.000 0.000 0.224 1 M C -0.509 175.722 176.300 -0.116 0.000 1.204 1 M CA -0.220 55.041 55.300 -0.065 0.000 0.984 1 M CB -0.450 32.081 32.600 -0.116 0.000 1.691 1 M HN 0.621 nan 8.290 nan 0.000 0.469 2 D N 1.080 121.468 120.400 -0.020 0.000 5.509 2 D HA -0.266 4.374 4.640 0.000 0.000 0.121 2 D C -0.784 175.457 176.300 -0.098 0.000 0.991 2 D CA 1.105 55.083 54.000 -0.036 0.000 0.640 2 D CB -0.168 40.599 40.800 -0.055 0.000 1.258 2 D HN 0.109 nan 8.370 nan 0.000 0.696 3 F N 1.181 121.066 119.950 -0.108 0.000 2.377 3 F HA 0.291 4.818 4.527 0.000 0.000 0.328 3 F C 1.258 176.958 175.800 -0.166 0.000 1.094 3 F CA -0.748 57.166 58.000 -0.142 0.000 1.093 3 F CB 1.262 40.183 39.000 -0.132 0.000 1.214 3 F HN 0.152 nan 8.300 nan 0.000 0.518 4 K N 2.433 122.813 120.400 -0.032 0.000 2.227 4 K HA 0.260 4.580 4.320 0.000 0.000 0.280 4 K C -1.188 175.424 176.600 0.020 0.000 1.041 4 K CA -0.267 55.944 56.287 -0.126 0.000 0.905 4 K CB 0.289 32.510 32.500 -0.465 0.000 1.068 4 K HN 0.542 nan 8.250 nan 0.000 0.470 5 N N 5.867 124.607 118.700 0.067 0.000 2.457 5 N HA 0.287 5.027 4.740 0.000 0.000 0.250 5 N C -0.587 175.008 175.510 0.141 0.000 0.982 5 N CA -0.650 52.487 53.050 0.146 0.000 0.941 5 N CB 0.879 39.478 38.487 0.187 0.000 1.120 5 N HN 0.275 nan 8.380 nan 0.000 0.505 6 I N 1.213 121.875 120.570 0.153 0.000 3.436 6 I HA 0.473 4.643 4.170 0.000 0.000 0.296 6 I C -0.537 175.625 176.117 0.074 0.000 1.143 6 I CA -1.073 60.299 61.300 0.120 0.000 1.009 6 I CB 1.563 39.653 38.000 0.149 0.000 1.301 6 I HN 0.500 nan 8.210 nan 0.000 0.503 7 N N 1.860 120.581 118.700 0.035 0.000 2.697 7 N HA 0.432 5.172 4.740 0.000 0.000 0.271 7 N C -0.867 174.634 175.510 -0.016 0.000 1.149 7 N CA -0.715 52.339 53.050 0.007 0.000 0.939 7 N CB 1.018 39.497 38.487 -0.013 0.000 1.534 7 N HN 0.607 nan 8.380 nan 0.000 0.556 8 L N -1.178 120.038 121.223 -0.012 0.000 2.376 8 L HA 1.068 5.408 4.340 0.000 0.000 0.267 8 L C 0.092 176.906 176.870 -0.094 0.000 1.035 8 L CA -1.002 53.801 54.840 -0.061 0.000 0.800 8 L CB 1.418 43.453 42.059 -0.039 0.000 1.290 8 L HN 0.476 nan 8.230 nan 0.000 0.462 9 G N 0.899 109.562 108.800 -0.229 0.000 2.590 9 G HA2 0.626 4.586 3.960 0.000 0.000 0.310 9 G HA3 0.626 4.586 3.960 0.000 0.000 0.310 9 G C -0.884 173.785 174.900 -0.384 0.000 1.347 9 G CA -0.711 44.206 45.100 -0.305 0.000 0.963 9 G HN 0.599 nan 8.290 nan 0.000 0.494 10 I N 3.224 123.766 120.570 -0.047 0.000 2.282 10 I HA 0.303 4.473 4.170 0.000 0.000 0.290 10 I C -0.128 176.227 176.117 0.395 0.000 1.090 10 I CA -0.175 61.157 61.300 0.054 0.000 1.231 10 I CB 0.017 38.062 38.000 0.075 0.000 1.434 10 I HN 0.280 nan 8.210 nan 0.000 0.487 11 F N 3.313 123.296 119.950 0.055 0.000 2.452 11 F HA 0.851 5.378 4.527 0.000 0.000 0.353 11 F C 1.077 177.003 175.800 0.210 0.000 1.089 11 F CA -0.862 57.228 58.000 0.151 0.000 1.080 11 F CB 1.880 40.968 39.000 0.148 0.000 1.399 11 F HN 0.483 nan 8.300 nan 0.000 0.492 12 G N -0.130 109.023 108.800 0.588 0.000 2.340 12 G HA2 0.059 4.019 3.960 0.000 0.000 0.527 12 G HA3 0.059 4.019 3.960 0.000 0.000 0.527 12 G C -2.261 172.716 174.900 0.128 0.000 1.381 12 G CA -1.193 44.061 45.100 0.256 0.000 1.001 12 G HN 0.914 nan 8.290 nan 0.000 0.626 13 H N 0.061 119.171 119.070 0.066 0.000 2.683 13 H HA 0.607 5.163 4.556 0.000 0.000 0.339 13 H C 0.959 176.311 175.328 0.040 0.000 1.081 13 H CA -0.326 55.759 56.048 0.063 0.000 1.432 13 H CB 0.751 30.641 29.762 0.214 0.000 1.462 13 H HN 0.658 nan 8.280 nan 0.000 0.557 14 I N 3.876 124.215 120.570 -0.385 0.000 2.993 14 I HA -0.152 4.018 4.170 0.000 0.000 0.301 14 I C 0.388 175.994 176.117 -0.852 0.000 1.229 14 I CA 1.172 62.188 61.300 -0.473 0.000 1.435 14 I CB 0.012 37.834 38.000 -0.297 0.000 1.328 14 I HN 0.972 nan 8.210 nan 0.000 0.584 15 D N 3.158 123.267 120.400 -0.486 0.000 3.006 15 D HA -0.210 4.430 4.640 0.000 0.000 0.205 15 D C 0.306 176.339 176.300 -0.445 0.000 1.075 15 D CA 1.036 54.759 54.000 -0.460 0.000 1.000 15 D CB -1.169 39.324 40.800 -0.512 0.000 1.097 15 D HN 0.681 nan 8.370 nan 0.000 0.426 16 H N -0.609 118.400 119.070 -0.102 0.000 2.487 16 H HA 0.498 5.054 4.556 0.000 0.000 0.290 16 H C 1.855 177.174 175.328 -0.016 0.000 1.081 16 H CA 0.787 56.815 56.048 -0.034 0.000 1.116 16 H CB 0.644 30.405 29.762 -0.001 0.000 1.560 16 H HN 0.333 nan 8.280 nan 0.000 0.548 17 G N 1.516 110.340 108.800 0.041 0.000 2.141 17 G HA2 -0.343 3.617 3.960 0.000 0.000 0.231 17 G HA3 -0.343 3.617 3.960 0.000 0.000 0.231 17 G C 1.375 176.291 174.900 0.026 0.000 0.984 17 G CA 0.547 45.665 45.100 0.029 0.000 0.660 17 G HN 0.422 nan 8.290 nan 0.000 0.525 18 K N -0.219 120.203 120.400 0.037 0.000 2.044 18 K HA -0.124 4.196 4.320 0.000 0.000 0.210 18 K C 2.442 179.059 176.600 0.028 0.000 1.049 18 K CA 2.297 58.614 56.287 0.050 0.000 0.927 18 K CB -0.238 32.309 32.500 0.078 0.000 0.713 18 K HN 0.375 nan 8.250 nan 0.000 0.443 19 T N -0.242 114.319 114.554 0.011 0.000 2.894 19 T HA -0.047 4.304 4.350 0.000 0.000 0.258 19 T C 1.729 176.424 174.700 -0.009 0.000 1.043 19 T CA 1.388 63.490 62.100 0.003 0.000 1.141 19 T CB -0.245 68.623 68.868 -0.001 0.000 0.873 19 T HN 0.299 nan 8.240 nan 0.000 0.449 20 T N 2.716 117.263 114.554 -0.010 0.000 2.721 20 T HA -0.086 4.264 4.350 0.000 0.000 0.268 20 T C 1.828 176.514 174.700 -0.023 0.000 1.038 20 T CA 1.036 63.129 62.100 -0.013 0.000 1.145 20 T CB -0.430 68.434 68.868 -0.006 0.000 0.858 20 T HN 0.286 nan 8.240 nan 0.000 0.459 21 L N 0.315 121.522 121.223 -0.026 0.000 2.313 21 L HA 0.004 4.345 4.340 0.000 0.000 0.214 21 L C 2.290 179.107 176.870 -0.089 0.000 1.119 21 L CA 0.916 55.724 54.840 -0.054 0.000 0.809 21 L CB -0.188 41.846 42.059 -0.041 0.000 0.933 21 L HN 0.124 nan 8.230 nan 0.000 0.449 22 S N 0.091 115.754 115.700 -0.063 0.000 2.371 22 S HA -0.119 4.352 4.470 0.000 0.000 0.224 22 S C 1.840 176.385 174.600 -0.092 0.000 1.029 22 S CA 1.153 59.306 58.200 -0.078 0.000 0.978 22 S CB -0.080 63.101 63.200 -0.031 0.000 0.833 22 S HN 0.435 nan 8.310 nan 0.000 0.466 23 K N 0.910 121.275 120.400 -0.059 0.000 2.026 23 K HA -0.008 4.312 4.320 0.000 0.000 0.208 23 K C 1.912 178.470 176.600 -0.070 0.000 1.048 23 K CA 1.101 57.360 56.287 -0.047 0.000 0.929 23 K CB -0.474 32.013 32.500 -0.022 0.000 0.713 23 K HN 0.121 nan 8.250 nan 0.000 0.439 24 V N 1.688 121.553 119.914 -0.083 0.000 2.828 24 V HA -0.210 3.911 4.120 0.000 0.000 0.260 24 V C 1.886 177.826 176.094 -0.257 0.000 1.101 24 V CA 1.167 63.401 62.300 -0.111 0.000 1.123 24 V CB -0.319 31.439 31.823 -0.109 0.000 0.704 24 V HN 0.252 nan 8.190 nan 0.000 0.493 25 L N -1.106 119.939 121.223 -0.297 0.000 2.296 25 L HA 0.138 4.478 4.340 0.000 0.000 0.193 25 L C 2.251 178.868 176.870 -0.422 0.000 1.123 25 L CA 2.006 56.536 54.840 -0.516 0.000 0.805 25 L CB -1.152 40.505 42.059 -0.669 0.000 1.004 25 L HN 0.316 nan 8.230 nan 0.000 0.478 26 T N 0.488 114.868 114.554 -0.290 0.000 2.674 26 T HA -0.259 4.091 4.350 0.000 0.000 0.198 26 T C 1.407 176.102 174.700 -0.009 0.000 1.562 26 T CA 1.496 63.542 62.100 -0.090 0.000 1.491 26 T CB -0.704 68.145 68.868 -0.032 0.000 0.915 26 T HN 0.346 nan 8.240 nan 0.000 0.365 27 E N 0.789 120.992 120.200 0.005 0.000 2.413 27 E HA -0.145 4.205 4.350 0.000 0.000 0.206 27 E C 1.088 177.714 176.600 0.044 0.000 1.047 27 E CA 0.623 57.038 56.400 0.026 0.000 0.859 27 E CB -0.250 29.457 29.700 0.013 0.000 0.771 27 E HN 0.394 nan 8.360 nan 0.000 0.527 28 I N -0.742 119.859 120.570 0.051 0.000 3.936 28 I HA 0.155 4.326 4.170 0.000 0.000 0.330 28 I C 1.269 177.499 176.117 0.189 0.000 1.509 28 I CA -0.030 61.342 61.300 0.121 0.000 1.126 28 I CB -0.195 37.907 38.000 0.170 0.000 1.115 28 I HN -0.076 nan 8.210 nan 0.000 0.424 29 A N 0.963 123.855 122.820 0.120 0.000 2.252 29 A HA 0.037 4.357 4.320 0.000 0.000 0.207 29 A C 1.970 179.655 177.584 0.169 0.000 1.194 29 A CA 1.263 53.399 52.037 0.164 0.000 0.809 29 A CB -0.248 18.880 19.000 0.214 0.000 0.814 29 A HN 0.460 nan 8.150 nan 0.000 0.482 30 S N -2.260 113.517 115.700 0.128 0.000 2.554 30 S HA 0.123 4.594 4.470 0.000 0.000 0.227 30 S C 0.572 175.206 174.600 0.057 0.000 1.050 30 S CA 0.284 58.538 58.200 0.091 0.000 0.927 30 S CB -0.052 63.192 63.200 0.073 0.000 0.859 30 S HN 0.217 nan 8.310 nan 0.000 0.494 31 T N 1.920 116.502 114.554 0.047 0.000 2.829 31 T HA 0.491 4.842 4.350 0.000 0.000 0.282 31 T C 0.847 175.445 174.700 -0.171 0.000 0.990 31 T CA -0.312 61.770 62.100 -0.030 0.000 1.028 31 T CB 1.736 70.590 68.868 -0.023 0.000 0.951 31 T HN 0.180 nan 8.240 nan 0.000 0.460 32 S N 1.856 117.437 115.700 -0.198 0.000 2.371 32 S HA 0.096 4.566 4.470 0.000 0.000 0.224 32 S C 1.233 175.512 174.600 -0.536 0.000 1.029 32 S CA 0.432 58.443 58.200 -0.316 0.000 0.978 32 S CB -0.242 62.876 63.200 -0.138 0.000 0.833 32 S HN 0.858 nan 8.310 nan 0.000 0.466 33 A N 2.028 124.660 122.820 -0.313 0.000 2.650 33 A HA 0.366 4.686 4.320 0.000 0.000 0.320 33 A C 0.182 177.650 177.584 -0.194 0.000 1.466 33 A CA -0.493 51.415 52.037 -0.216 0.000 1.099 33 A CB -0.353 18.593 19.000 -0.090 0.000 1.136 33 A HN 0.631 nan 8.150 nan 0.000 0.532 34 H N 1.492 120.563 119.070 0.001 0.000 2.567 34 H HA 0.001 4.557 4.556 0.000 0.000 0.281 34 H C -0.849 174.474 175.328 -0.008 0.000 1.055 34 H CA 1.133 57.174 56.048 -0.011 0.000 1.185 34 H CB -0.343 29.404 29.762 -0.025 0.000 1.325 34 H HN 0.809 nan 8.280 nan 0.000 0.622 35 D N -0.986 119.454 120.400 0.068 0.000 2.937 35 D HA 0.138 4.778 4.640 0.000 0.000 0.215 35 D C 0.240 176.554 176.300 0.024 0.000 1.274 35 D CA -0.891 53.138 54.000 0.048 0.000 0.869 35 D CB 1.345 42.178 40.800 0.056 0.000 1.675 35 D HN -0.289 nan 8.370 nan 0.000 0.538 36 K N 0.352 120.763 120.400 0.019 0.000 3.426 36 K HA -0.195 4.125 4.320 0.000 0.000 0.315 36 K C 0.752 177.355 176.600 0.006 0.000 1.293 36 K CA 0.515 56.809 56.287 0.011 0.000 0.955 36 K CB -2.162 30.345 32.500 0.011 0.000 1.238 36 K HN 0.488 nan 8.250 nan 0.000 0.441 37 L N 0.807 122.031 121.223 0.003 0.000 1.961 37 L HA -0.020 4.320 4.340 0.000 0.000 0.210 37 L C -0.820 176.050 176.870 -0.000 0.000 1.072 37 L CA 2.060 56.898 54.840 -0.002 0.000 0.749 37 L CB -1.429 40.625 42.059 -0.008 0.000 0.889 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 P HA 0.143 nan 4.420 nan 0.000 0.300 38 P C 0.126 177.427 177.300 0.002 0.000 1.375 38 P CA -0.301 62.800 63.100 0.001 0.000 0.864 38 P CB 1.600 33.301 31.700 0.002 0.000 0.958 39 E N 2.418 122.619 120.200 0.001 0.000 2.028 39 E HA -0.141 4.209 4.350 0.000 0.000 0.191 39 E C 1.545 178.145 176.600 -0.001 0.000 0.988 39 E CA 1.161 57.561 56.400 0.000 0.000 0.799 39 E CB 0.010 29.710 29.700 -0.000 0.000 0.755 39 E HN 0.350 nan 8.360 nan 0.000 0.447 40 S N 0.318 116.017 115.700 -0.002 0.000 2.343 40 S HA -0.264 4.206 4.470 0.000 0.000 0.212 40 S C 2.125 176.723 174.600 -0.003 0.000 1.033 40 S CA 1.878 60.077 58.200 -0.003 0.000 1.004 40 S CB -0.495 62.703 63.200 -0.004 0.000 0.977 40 S HN 0.512 nan 8.310 nan 0.000 0.427 41 Q N 1.148 120.946 119.800 -0.003 0.000 2.103 41 Q HA -0.261 4.079 4.340 0.000 0.000 0.213 41 Q C 1.804 177.802 176.000 -0.002 0.000 1.008 41 Q CA 2.159 57.960 55.803 -0.003 0.000 0.879 41 Q CB -0.708 28.029 28.738 -0.001 0.000 0.946 41 Q HN 0.448 nan 8.270 nan 0.000 0.413 42 K N -0.139 120.261 120.400 0.000 0.000 2.259 42 K HA -0.143 4.177 4.320 0.000 0.000 0.206 42 K C 0.585 177.184 176.600 -0.003 0.000 1.044 42 K CA 1.066 57.354 56.287 0.001 0.000 0.931 42 K CB -0.173 32.329 32.500 0.003 0.000 0.726 42 K HN 0.140 nan 8.250 nan 0.000 0.467 43 R N 1.450 121.947 120.500 -0.005 0.000 4.071 43 R HA 0.124 4.464 4.340 0.000 0.000 0.220 43 R C 0.233 176.526 176.300 -0.011 0.000 1.614 43 R CA -0.105 55.990 56.100 -0.008 0.000 1.505 43 R CB -0.142 30.153 30.300 -0.009 0.000 1.384 43 R HN 0.166 nan 8.270 nan 0.000 0.758 44 G N 0.182 108.975 108.800 -0.011 0.000 2.684 44 G HA2 0.109 4.069 3.960 0.000 0.000 0.255 44 G HA3 0.109 4.069 3.960 0.000 0.000 0.255 44 G C 1.103 175.991 174.900 -0.020 0.000 1.219 44 G CA -0.493 44.599 45.100 -0.014 0.000 0.901 44 G HN 0.456 nan 8.290 nan 0.000 0.548 45 I N -0.564 119.991 120.570 -0.025 0.000 3.265 45 I HA 0.001 4.171 4.170 0.000 0.000 0.282 45 I C 1.048 177.140 176.117 -0.041 0.000 1.207 45 I CA 0.236 61.517 61.300 -0.032 0.000 1.449 45 I CB -0.085 37.895 38.000 -0.033 0.000 1.121 45 I HN 0.309 nan 8.210 nan 0.000 0.442 46 T N 5.311 119.840 114.554 -0.042 0.000 2.765 46 T HA -0.030 4.321 4.350 0.000 0.000 0.275 46 T C 0.563 175.228 174.700 -0.059 0.000 1.007 46 T CA 0.135 62.203 62.100 -0.054 0.000 1.175 46 T CB -0.479 68.359 68.868 -0.050 0.000 0.993 46 T HN 0.257 nan 8.240 nan 0.000 0.510 47 I N 0.522 121.044 120.570 -0.080 0.000 3.045 47 I HA 0.239 4.409 4.170 0.000 0.000 0.288 47 I C 0.183 176.257 176.117 -0.072 0.000 1.238 47 I CA -0.440 60.809 61.300 -0.086 0.000 1.396 47 I CB 0.542 38.467 38.000 -0.125 0.000 1.355 47 I HN 0.444 nan 8.210 nan 0.000 0.601 48 D N 5.614 125.981 120.400 -0.055 0.000 2.481 48 D HA 0.316 4.956 4.640 0.000 0.000 0.246 48 D C -0.038 176.252 176.300 -0.018 0.000 1.109 48 D CA -0.595 53.396 54.000 -0.015 0.000 0.845 48 D CB 1.381 42.184 40.800 0.005 0.000 1.160 48 D HN 0.488 nan 8.370 nan 0.000 0.534 49 I N 2.668 123.263 120.570 0.041 0.000 3.928 49 I HA 0.314 4.484 4.170 0.000 0.000 0.335 49 I C 1.224 177.530 176.117 0.316 0.000 1.325 49 I CA 0.129 61.431 61.300 0.004 0.000 1.107 49 I CB -0.428 37.595 38.000 0.039 0.000 1.014 49 I HN 0.805 nan 8.210 nan 0.000 0.400 50 G N 1.267 110.239 108.800 0.287 0.000 2.526 50 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 50 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 50 G C -0.024 174.920 174.900 0.072 0.000 1.120 50 G CA -0.473 44.739 45.100 0.185 0.000 0.904 50 G HN 0.210 nan 8.290 nan 0.000 0.498 51 F N 0.709 120.637 119.950 -0.036 0.000 2.781 51 F HA 0.280 4.808 4.527 0.000 0.000 0.322 51 F C 1.424 177.138 175.800 -0.142 0.000 1.108 51 F CA -0.004 57.933 58.000 -0.105 0.000 1.179 51 F CB 0.659 39.579 39.000 -0.133 0.000 1.072 51 F HN 0.194 nan 8.300 nan 0.000 0.545 52 S N 2.034 117.771 115.700 0.061 0.000 2.885 52 S HA 0.347 4.817 4.470 0.000 0.000 0.334 52 S C 0.451 175.059 174.600 0.012 0.000 1.224 52 S CA 0.228 58.444 58.200 0.026 0.000 1.080 52 S CB 0.053 63.274 63.200 0.034 0.000 0.801 52 S HN 0.328 nan 8.310 nan 0.000 0.510 53 A N 2.696 125.499 122.820 -0.028 0.000 2.470 53 A HA 1.018 5.338 4.320 0.000 0.000 0.271 53 A C -0.701 177.059 177.584 0.293 0.000 1.269 53 A CA -1.020 51.014 52.037 -0.005 0.000 0.828 53 A CB 1.154 19.836 19.000 -0.530 0.000 1.374 53 A HN 1.359 nan 8.150 nan 0.000 0.454 54 F N -1.787 118.255 119.950 0.155 0.000 2.637 54 F HA 0.474 5.001 4.527 0.000 0.000 0.316 54 F C -1.187 174.732 175.800 0.197 0.000 1.023 54 F CA -0.885 57.218 58.000 0.172 0.000 1.071 54 F CB 0.173 39.220 39.000 0.079 0.000 1.319 54 F HN 0.499 nan 8.300 nan 0.000 0.541 55 K N 3.240 123.668 120.400 0.047 0.000 2.270 55 K HA 0.651 4.971 4.320 0.000 0.000 0.276 55 K C -1.491 175.110 176.600 0.003 0.000 1.023 55 K CA -0.785 55.455 56.287 -0.079 0.000 0.955 55 K CB 1.404 33.880 32.500 -0.040 0.000 0.975 55 K HN 0.647 nan 8.250 nan 0.000 0.471 56 L N 2.428 123.644 121.223 -0.011 0.000 2.438 56 L HA 0.099 4.439 4.340 0.000 0.000 0.270 56 L C -0.569 176.413 176.870 0.187 0.000 0.972 56 L CA -0.181 54.721 54.840 0.104 0.000 0.831 56 L CB 1.687 43.772 42.059 0.044 0.000 1.273 56 L HN 0.713 nan 8.230 nan 0.000 0.405 57 E N 5.596 125.902 120.200 0.176 0.000 0.853 57 E HA -0.345 4.005 4.350 0.000 0.000 0.299 57 E C 0.801 177.538 176.600 0.229 0.000 0.552 57 E CA 1.532 58.032 56.400 0.166 0.000 1.062 57 E CB -0.512 29.265 29.700 0.128 0.000 0.733 57 E HN 0.899 nan 8.360 nan 0.000 0.318 58 N N 1.873 120.672 118.700 0.164 0.000 2.896 58 N HA -0.252 4.489 4.740 0.000 0.000 0.198 58 N C -1.007 174.567 175.510 0.105 0.000 1.061 58 N CA 1.260 54.296 53.050 -0.023 0.000 1.096 58 N CB -0.875 37.536 38.487 -0.126 0.000 0.963 58 N HN 0.367 nan 8.380 nan 0.000 0.570 59 Y N 1.409 121.782 120.300 0.122 0.000 2.328 59 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 59 Y C 0.938 176.829 175.900 -0.015 0.000 1.008 59 Y CA -0.502 57.642 58.100 0.072 0.000 1.129 59 Y CB 1.196 39.648 38.460 -0.012 0.000 1.185 59 Y HN 0.019 nan 8.280 nan 0.000 0.476 60 R N 3.437 124.002 120.500 0.107 0.000 4.779 60 R HA 0.285 4.625 4.340 0.000 0.000 0.217 60 R C -0.493 175.823 176.300 0.026 0.000 1.934 60 R CA -0.020 56.024 56.100 -0.093 0.000 1.623 60 R CB -1.028 29.171 30.300 -0.169 0.000 1.364 60 R HN 0.684 nan 8.270 nan 0.000 0.799 61 I N 0.708 121.192 120.570 -0.142 0.000 2.906 61 I HA -0.140 4.030 4.170 0.000 0.000 0.302 61 I C 0.681 176.748 176.117 -0.084 0.000 1.220 61 I CA 1.185 62.368 61.300 -0.195 0.000 1.441 61 I CB 0.595 38.266 38.000 -0.548 0.000 1.336 61 I HN 0.278 nan 8.210 nan 0.000 0.565 62 T N 7.114 121.674 114.554 0.010 0.000 2.985 62 T HA 0.418 4.768 4.350 0.000 0.000 0.315 62 T C -0.399 174.302 174.700 0.002 0.000 1.001 62 T CA -0.841 61.257 62.100 -0.003 0.000 1.016 62 T CB 0.211 69.027 68.868 -0.086 0.000 0.993 62 T HN 0.345 nan 8.240 nan 0.000 0.454 63 L N 3.822 125.085 121.223 0.065 0.000 2.559 63 L HA 0.226 4.566 4.340 0.000 0.000 0.282 63 L C 0.840 177.705 176.870 -0.008 0.000 1.232 63 L CA -0.421 54.448 54.840 0.049 0.000 0.885 63 L CB 0.522 42.625 42.059 0.073 0.000 1.131 63 L HN 0.500 nan 8.230 nan 0.000 0.498 64 V N 3.825 123.743 119.914 0.006 0.000 2.217 64 V HA 0.192 4.313 4.120 0.000 0.000 0.264 64 V C -0.118 176.021 176.094 0.075 0.000 1.107 64 V CA -0.408 61.895 62.300 0.006 0.000 0.913 64 V CB 0.772 32.601 31.823 0.011 0.000 1.153 64 V HN 0.658 nan 8.190 nan 0.000 0.469 65 D N 5.613 126.047 120.400 0.056 0.000 2.316 65 D HA 0.422 5.062 4.640 0.000 0.000 0.245 65 D C 0.283 176.625 176.300 0.069 0.000 1.171 65 D CA 0.254 54.300 54.000 0.077 0.000 0.856 65 D CB 1.831 42.664 40.800 0.056 0.000 1.090 65 D HN 0.722 nan 8.370 nan 0.000 0.476 66 A N 4.895 127.759 122.820 0.072 0.000 2.362 66 A HA 0.375 4.695 4.320 0.000 0.000 0.276 66 A C -1.500 176.107 177.584 0.039 0.000 1.153 66 A CA -0.900 51.151 52.037 0.023 0.000 0.813 66 A CB 0.682 19.648 19.000 -0.056 0.000 1.081 66 A HN 0.442 nan 8.150 nan 0.000 0.507 67 P HA 0.182 nan 4.420 nan 0.000 0.267 67 P C 0.602 177.940 177.300 0.063 0.000 1.289 67 P CA 0.575 63.706 63.100 0.052 0.000 0.866 67 P CB 0.739 32.478 31.700 0.064 0.000 1.309 68 G N -0.000 108.840 108.800 0.067 0.000 2.820 68 G HA2 0.415 4.375 3.960 0.000 0.000 0.291 68 G HA3 0.415 4.375 3.960 0.000 0.000 0.291 68 G C 0.370 175.362 174.900 0.153 0.000 1.323 68 G CA -0.350 44.834 45.100 0.140 0.000 1.055 68 G HN 0.104 nan 8.290 nan 0.000 0.520 69 H N -1.305 117.766 119.070 0.002 0.000 2.599 69 H HA 0.361 4.917 4.556 0.000 0.000 0.330 69 H C 2.134 177.476 175.328 0.023 0.000 1.312 69 H CA 0.865 56.929 56.048 0.026 0.000 1.985 69 H CB -0.692 29.085 29.762 0.026 0.000 1.570 69 H HN 0.502 nan 8.280 nan 0.000 0.647 70 A N 0.497 122.894 122.820 -0.706 0.000 2.206 70 A HA -0.078 4.242 4.320 0.000 0.000 0.211 70 A C 1.754 179.015 177.584 -0.538 0.000 1.158 70 A CA 1.169 52.917 52.037 -0.482 0.000 0.761 70 A CB -0.849 17.932 19.000 -0.365 0.000 0.801 70 A HN 0.700 nan 8.150 nan 0.000 0.473 71 D N -0.469 119.510 120.400 -0.702 0.000 2.317 71 D HA -0.089 4.551 4.640 0.000 0.000 0.211 71 D C 1.591 177.754 176.300 -0.229 0.000 0.966 71 D CA 0.769 54.565 54.000 -0.341 0.000 0.876 71 D CB -0.169 40.542 40.800 -0.148 0.000 0.927 71 D HN 0.427 nan 8.370 nan 0.000 0.519 72 L N -0.076 120.994 121.223 -0.255 0.000 1.961 72 L HA -0.073 4.267 4.340 0.000 0.000 0.209 72 L C 1.725 178.376 176.870 -0.365 0.000 1.075 72 L CA 1.067 55.726 54.840 -0.301 0.000 0.749 72 L CB -0.448 41.365 42.059 -0.409 0.000 0.890 72 L HN -0.016 nan 8.230 nan 0.000 0.433 73 I N 0.472 120.783 120.570 -0.432 0.000 4.181 73 I HA -0.524 3.647 4.170 0.000 0.000 0.124 73 I C 2.599 178.559 176.117 -0.263 0.000 0.717 73 I CA 2.573 63.651 61.300 -0.369 0.000 0.854 73 I CB -1.193 36.661 38.000 -0.243 0.000 0.676 73 I HN 0.499 nan 8.210 nan 0.000 0.262 74 R N 1.170 121.555 120.500 -0.192 0.000 2.431 74 R HA -0.382 3.958 4.340 0.000 0.000 0.236 74 R C 2.002 178.210 176.300 -0.153 0.000 0.999 74 R CA 2.575 58.587 56.100 -0.146 0.000 0.876 74 R CB -2.502 27.724 30.300 -0.123 0.000 0.940 74 R HN 0.614 nan 8.270 nan 0.000 0.433 75 A N 1.375 124.096 122.820 -0.164 0.000 1.873 75 A HA -0.137 4.184 4.320 0.000 0.000 0.218 75 A C 2.544 180.039 177.584 -0.147 0.000 1.193 75 A CA 2.336 54.290 52.037 -0.139 0.000 0.629 75 A CB -0.936 17.992 19.000 -0.120 0.000 0.826 75 A HN 0.251 nan 8.150 nan 0.000 0.447 76 V N -0.309 119.502 119.914 -0.172 0.000 2.982 76 V HA -0.170 3.950 4.120 0.000 0.000 0.265 76 V C 2.123 177.979 176.094 -0.397 0.000 1.122 76 V CA 1.978 64.159 62.300 -0.199 0.000 1.143 76 V CB -0.323 31.410 31.823 -0.151 0.000 0.726 76 V HN 0.360 nan 8.190 nan 0.000 0.507 77 V N -0.201 119.526 119.914 -0.311 0.000 2.484 77 V HA -0.076 4.044 4.120 0.000 0.000 0.236 77 V C 2.598 178.587 176.094 -0.174 0.000 1.062 77 V CA 1.526 63.653 62.300 -0.289 0.000 1.081 77 V CB -0.531 31.223 31.823 -0.117 0.000 0.751 77 V HN 0.698 nan 8.190 nan 0.000 0.484 78 S N 1.798 117.424 115.700 -0.123 0.000 2.393 78 S HA -0.162 4.308 4.470 0.000 0.000 0.234 78 S C 1.010 175.554 174.600 -0.094 0.000 1.064 78 S CA 1.498 59.646 58.200 -0.088 0.000 1.088 78 S CB -0.528 62.619 63.200 -0.089 0.000 0.939 78 S HN 0.950 nan 8.310 nan 0.000 0.448 79 A N -0.477 122.271 122.820 -0.120 0.000 2.332 79 A HA 0.896 5.216 4.320 0.000 0.000 0.300 79 A C 0.380 177.881 177.584 -0.139 0.000 1.153 79 A CA -0.175 51.797 52.037 -0.108 0.000 0.764 79 A CB 1.441 20.384 19.000 -0.095 0.000 1.174 79 A HN 0.920 nan 8.150 nan 0.000 0.467 80 A N 1.435 124.182 122.820 -0.122 0.000 2.027 80 A HA 0.228 4.548 4.320 0.000 0.000 0.196 80 A C 0.976 178.532 177.584 -0.048 0.000 1.573 80 A CA 0.667 52.617 52.037 -0.144 0.000 1.097 80 A CB 0.127 18.994 19.000 -0.221 0.000 1.196 80 A HN 0.565 nan 8.150 nan 0.000 0.462 81 D N 0.649 121.037 120.400 -0.020 0.000 2.310 81 D HA -0.084 4.556 4.640 0.000 0.000 0.212 81 D C 1.404 177.697 176.300 -0.012 0.000 0.965 81 D CA 0.873 54.874 54.000 0.002 0.000 0.879 81 D CB 0.165 40.968 40.800 0.005 0.000 0.921 81 D HN 0.346 nan 8.370 nan 0.000 0.510 82 I N 0.906 121.457 120.570 -0.032 0.000 2.810 82 I HA 0.039 4.209 4.170 0.000 0.000 0.262 82 I C 1.340 177.441 176.117 -0.028 0.000 1.131 82 I CA -0.010 61.273 61.300 -0.028 0.000 1.453 82 I CB -0.468 37.509 38.000 -0.037 0.000 1.161 82 I HN -0.130 nan 8.210 nan 0.000 0.444 83 I N 2.923 123.463 120.570 -0.049 0.000 2.752 83 I HA -0.140 4.030 4.170 0.000 0.000 0.289 83 I C 1.198 177.288 176.117 -0.045 0.000 1.197 83 I CA 0.512 61.777 61.300 -0.059 0.000 1.432 83 I CB 0.488 38.434 38.000 -0.090 0.000 1.359 83 I HN 0.217 nan 8.210 nan 0.000 0.571 84 D N 4.846 125.223 120.400 -0.039 0.000 2.652 84 D HA 0.116 4.756 4.640 0.000 0.000 0.261 84 D C 0.676 176.949 176.300 -0.044 0.000 1.024 84 D CA 0.617 54.604 54.000 -0.022 0.000 0.958 84 D CB 0.623 41.427 40.800 0.008 0.000 1.113 84 D HN 0.305 nan 8.370 nan 0.000 0.471 85 L N -0.055 121.129 121.223 -0.065 0.000 2.664 85 L HA 0.685 5.025 4.340 0.000 0.000 0.253 85 L C -1.500 175.289 176.870 -0.135 0.000 1.293 85 L CA -0.464 54.325 54.840 -0.085 0.000 1.280 85 L CB 1.508 43.519 42.059 -0.079 0.000 1.993 85 L HN 0.097 nan 8.230 nan 0.000 0.577 86 A N 1.368 124.091 122.820 -0.161 0.000 2.158 86 A HA 0.374 4.694 4.320 0.000 0.000 0.289 86 A C -1.605 175.841 177.584 -0.230 0.000 0.995 86 A CA -0.589 51.282 52.037 -0.275 0.000 0.915 86 A CB -0.312 18.451 19.000 -0.395 0.000 1.002 86 A HN 0.496 nan 8.150 nan 0.000 0.343 87 L N 2.845 123.944 121.223 -0.207 0.000 2.334 87 L HA 0.637 4.977 4.340 0.000 0.000 0.277 87 L C 0.047 176.864 176.870 -0.089 0.000 1.075 87 L CA -0.480 54.289 54.840 -0.118 0.000 0.804 87 L CB 1.265 43.279 42.059 -0.075 0.000 1.174 87 L HN 0.616 nan 8.230 nan 0.000 0.438 88 I N 2.060 122.618 120.570 -0.020 0.000 2.493 88 I HA 0.460 4.630 4.170 0.000 0.000 0.298 88 I C -0.385 175.770 176.117 0.062 0.000 0.998 88 I CA -0.745 60.593 61.300 0.063 0.000 1.137 88 I CB 2.431 40.471 38.000 0.065 0.000 1.310 88 I HN 0.249 nan 8.210 nan 0.000 0.445 89 V N 5.966 125.943 119.914 0.105 0.000 2.815 89 V HA 0.659 4.780 4.120 0.000 0.000 0.314 89 V C -0.687 175.434 176.094 0.046 0.000 1.064 89 V CA -0.590 61.757 62.300 0.079 0.000 0.952 89 V CB 2.586 34.475 31.823 0.110 0.000 1.020 89 V HN 0.490 nan 8.190 nan 0.000 0.439 90 V N 3.340 123.251 119.914 -0.005 0.000 2.950 90 V HA 0.410 4.531 4.120 0.000 0.000 0.295 90 V C -1.316 174.708 176.094 -0.117 0.000 1.297 90 V CA -0.660 61.544 62.300 -0.161 0.000 0.962 90 V CB 2.051 33.794 31.823 -0.132 0.000 1.081 90 V HN 1.025 nan 8.190 nan 0.000 0.432 91 D N 5.128 125.396 120.400 -0.220 0.000 2.389 91 D HA 0.432 5.072 4.640 0.000 0.000 0.247 91 D C 1.054 177.349 176.300 -0.007 0.000 1.128 91 D CA 0.539 54.552 54.000 0.022 0.000 0.884 91 D CB 2.295 43.242 40.800 0.246 0.000 1.194 91 D HN 0.911 nan 8.370 nan 0.000 0.441 92 A N 5.994 128.830 122.820 0.027 0.000 1.849 92 A HA -0.265 4.056 4.320 0.000 0.000 0.216 92 A C 2.017 179.610 177.584 0.016 0.000 1.225 92 A CA 1.790 53.839 52.037 0.021 0.000 0.653 92 A CB -0.473 18.548 19.000 0.034 0.000 0.844 92 A HN 0.793 nan 8.150 nan 0.000 0.453 93 K N -1.036 119.382 120.400 0.030 0.000 1.971 93 K HA -0.235 4.085 4.320 0.000 0.000 0.221 93 K C 2.101 178.719 176.600 0.030 0.000 1.050 93 K CA 1.617 57.922 56.287 0.029 0.000 0.967 93 K CB -0.568 31.953 32.500 0.035 0.000 0.733 93 K HN 0.652 nan 8.250 nan 0.000 0.445 94 E N 0.751 120.985 120.200 0.057 0.000 2.197 94 E HA -0.203 4.147 4.350 0.000 0.000 0.205 94 E C 0.372 176.984 176.600 0.020 0.000 1.029 94 E CA 1.092 57.537 56.400 0.074 0.000 0.828 94 E CB -0.232 29.583 29.700 0.192 0.000 0.737 94 E HN 0.483 nan 8.360 nan 0.000 0.464 95 G N 0.798 109.575 108.800 -0.038 0.000 2.750 95 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 95 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 95 G C -2.394 172.432 174.900 -0.124 0.000 1.395 95 G CA -0.382 44.679 45.100 -0.066 0.000 0.918 95 G HN 0.208 nan 8.290 nan 0.000 0.594 96 P HA 0.054 nan 4.420 nan 0.000 0.269 96 P C -0.311 176.942 177.300 -0.078 0.000 1.185 96 P CA 0.613 63.628 63.100 -0.141 0.000 0.769 96 P CB 0.591 32.245 31.700 -0.076 0.000 0.809 97 K N 0.999 121.366 120.400 -0.054 0.000 2.395 97 K HA 0.284 4.604 4.320 0.000 0.000 0.245 97 K C 1.735 178.275 176.600 -0.101 0.000 1.017 97 K CA -0.653 55.602 56.287 -0.053 0.000 0.852 97 K CB 0.664 33.135 32.500 -0.049 0.000 1.311 97 K HN 0.323 nan 8.250 nan 0.000 0.452 98 T N 0.810 115.294 114.554 -0.118 0.000 2.564 98 T HA -0.306 4.044 4.350 0.000 0.000 0.264 98 T C 1.751 176.388 174.700 -0.106 0.000 1.100 98 T CA 2.271 64.318 62.100 -0.088 0.000 1.171 98 T CB -0.210 68.608 68.868 -0.083 0.000 0.863 98 T HN 0.597 nan 8.240 nan 0.000 0.430 99 Q N 0.803 120.486 119.800 -0.194 0.000 2.133 99 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 99 Q C 2.356 178.164 176.000 -0.320 0.000 0.991 99 Q CA 2.289 57.944 55.803 -0.246 0.000 0.867 99 Q CB -0.953 27.628 28.738 -0.262 0.000 0.911 99 Q HN 0.606 nan 8.270 nan 0.000 0.417 100 T N -0.419 114.020 114.554 -0.191 0.000 2.721 100 T HA -0.208 4.142 4.350 0.000 0.000 0.268 100 T C 1.458 176.144 174.700 -0.023 0.000 1.038 100 T CA 1.234 63.274 62.100 -0.101 0.000 1.145 100 T CB -0.891 67.949 68.868 -0.047 0.000 0.858 100 T HN 0.620 nan 8.240 nan 0.000 0.459 101 G N 1.144 109.933 108.800 -0.019 0.000 2.637 101 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 101 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 101 G C 1.280 176.224 174.900 0.074 0.000 1.289 101 G CA 0.904 46.022 45.100 0.029 0.000 0.816 101 G HN 0.486 nan 8.290 nan 0.000 0.580 102 E N -0.112 120.141 120.200 0.090 0.000 2.149 102 E HA -0.311 4.039 4.350 0.000 0.000 0.215 102 E C 2.265 178.989 176.600 0.205 0.000 1.055 102 E CA 1.976 58.462 56.400 0.143 0.000 0.870 102 E CB -0.287 29.512 29.700 0.166 0.000 0.764 102 E HN 0.545 nan 8.360 nan 0.000 0.463 103 H N -0.127 118.960 119.070 0.029 0.000 2.252 103 H HA -0.205 4.351 4.556 0.000 0.000 0.292 103 H C 2.167 177.534 175.328 0.066 0.000 1.082 103 H CA 1.769 57.861 56.048 0.072 0.000 1.229 103 H CB -0.570 29.269 29.762 0.128 0.000 1.353 103 H HN 0.185 nan 8.280 nan 0.000 0.488 104 M N -0.594 119.113 119.600 0.178 0.000 2.605 104 M HA -0.225 4.255 4.480 0.000 0.000 0.269 104 M C 2.276 178.541 176.300 -0.058 0.000 1.064 104 M CA 1.408 56.744 55.300 0.061 0.000 1.078 104 M CB -0.645 31.979 32.600 0.041 0.000 1.234 104 M HN 0.153 nan 8.290 nan 0.000 0.483 105 L N 0.553 121.718 121.223 -0.097 0.000 2.077 105 L HA -0.320 4.020 4.340 0.000 0.000 0.231 105 L C 2.415 178.836 176.870 -0.749 0.000 1.100 105 L CA 2.247 56.884 54.840 -0.340 0.000 0.819 105 L CB -1.401 40.595 42.059 -0.105 0.000 0.913 105 L HN 0.465 nan 8.230 nan 0.000 0.446 106 I N -0.863 119.520 120.570 -0.312 0.000 2.053 106 I HA -0.424 3.746 4.170 0.000 0.000 0.236 106 I C 2.596 178.712 176.117 -0.001 0.000 1.038 106 I CA 1.476 62.712 61.300 -0.105 0.000 1.304 106 I CB -0.444 37.606 38.000 0.083 0.000 1.023 106 I HN 0.261 nan 8.210 nan 0.000 0.395 107 L N 0.271 121.529 121.223 0.058 0.000 1.987 107 L HA -0.378 3.963 4.340 0.000 0.000 0.230 107 L C 2.375 179.271 176.870 0.043 0.000 1.089 107 L CA 2.168 57.064 54.840 0.093 0.000 0.802 107 L CB -0.969 41.111 42.059 0.036 0.000 0.905 107 L HN 0.389 nan 8.230 nan 0.000 0.441 108 D N -0.805 119.534 120.400 -0.101 0.000 2.204 108 D HA -0.276 4.364 4.640 0.000 0.000 0.189 108 D C 2.025 178.247 176.300 -0.130 0.000 1.006 108 D CA 1.935 55.866 54.000 -0.116 0.000 0.855 108 D CB -0.144 40.573 40.800 -0.140 0.000 0.946 108 D HN 0.367 nan 8.370 nan 0.000 0.448 109 H N -1.526 117.380 119.070 -0.272 0.000 2.538 109 H HA -0.136 4.420 4.556 0.000 0.000 0.294 109 H C 0.995 175.902 175.328 -0.702 0.000 1.083 109 H CA 0.822 56.425 56.048 -0.741 0.000 1.233 109 H CB -0.574 28.480 29.762 -1.180 0.000 1.360 109 H HN 0.349 nan 8.280 nan 0.000 0.571 110 F N -0.604 119.311 119.950 -0.058 0.000 2.698 110 F HA 0.174 4.702 4.527 0.000 0.000 0.304 110 F C 0.937 176.714 175.800 -0.039 0.000 1.108 110 F CA -0.444 57.541 58.000 -0.024 0.000 1.263 110 F CB -0.236 38.754 39.000 -0.016 0.000 1.013 110 F HN 0.035 nan 8.300 nan 0.000 0.532 111 N N 1.835 120.564 118.700 0.048 0.000 2.708 111 N HA -0.228 4.512 4.740 0.000 0.000 0.251 111 N C -0.524 175.004 175.510 0.030 0.000 1.017 111 N CA -0.131 52.918 53.050 -0.000 0.000 0.742 111 N CB -0.545 37.925 38.487 -0.029 0.000 0.943 111 N HN 0.261 nan 8.380 nan 0.000 0.539 112 I N 2.039 122.640 120.570 0.051 0.000 2.291 112 I HA 0.238 4.408 4.170 0.000 0.000 0.290 112 I C -1.661 174.445 176.117 -0.018 0.000 1.050 112 I CA -1.684 59.625 61.300 0.016 0.000 1.245 112 I CB 0.819 38.824 38.000 0.009 0.000 1.405 112 I HN 0.067 nan 8.210 nan 0.000 0.478 113 P HA 0.122 nan 4.420 nan 0.000 0.267 113 P C -0.727 176.542 177.300 -0.053 0.000 1.200 113 P CA 0.303 63.384 63.100 -0.032 0.000 0.772 113 P CB 1.091 32.774 31.700 -0.029 0.000 0.855 114 I N -1.189 119.353 120.570 -0.047 0.000 3.354 114 I HA 0.644 4.814 4.170 0.000 0.000 0.316 114 I C -0.906 175.181 176.117 -0.050 0.000 1.182 114 I CA -1.505 59.757 61.300 -0.063 0.000 0.942 114 I CB 2.186 40.152 38.000 -0.057 0.000 1.299 114 I HN 0.107 nan 8.210 nan 0.000 0.473 115 I N 2.638 123.176 120.570 -0.055 0.000 2.503 115 I HA 0.284 4.454 4.170 0.000 0.000 0.282 115 I C -0.764 175.333 176.117 -0.033 0.000 1.059 115 I CA -0.937 60.338 61.300 -0.043 0.000 1.081 115 I CB 1.932 39.902 38.000 -0.050 0.000 1.210 115 I HN 0.330 nan 8.210 nan 0.000 0.450 116 V N 7.098 126.999 119.914 -0.021 0.000 2.493 116 V HA 0.030 4.150 4.120 0.000 0.000 0.292 116 V C 0.223 176.307 176.094 -0.017 0.000 1.016 116 V CA 0.219 62.512 62.300 -0.012 0.000 1.097 116 V CB 1.098 32.916 31.823 -0.008 0.000 0.947 116 V HN 0.384 nan 8.190 nan 0.000 0.479 117 V N 7.452 127.358 119.914 -0.012 0.000 2.350 117 V HA 0.396 4.517 4.120 0.000 0.000 0.285 117 V C 0.125 176.216 176.094 -0.005 0.000 1.014 117 V CA -0.452 61.838 62.300 -0.016 0.000 0.831 117 V CB 1.703 33.513 31.823 -0.023 0.000 1.000 117 V HN 0.648 nan 8.190 nan 0.000 0.433 118 I N 5.716 126.285 120.570 -0.003 0.000 2.329 118 I HA 0.170 4.340 4.170 0.000 0.000 0.295 118 I C 1.269 177.401 176.117 0.025 0.000 1.109 118 I CA 0.193 61.498 61.300 0.009 0.000 1.297 118 I CB 0.996 39.006 38.000 0.017 0.000 1.433 118 I HN 0.751 nan 8.210 nan 0.000 0.509 119 T N 2.725 117.297 114.554 0.031 0.000 2.793 119 T HA 0.222 4.572 4.350 0.000 0.000 0.299 119 T C 0.772 175.507 174.700 0.058 0.000 1.038 119 T CA -0.593 61.534 62.100 0.045 0.000 0.948 119 T CB 0.501 69.401 68.868 0.053 0.000 1.231 119 T HN 0.621 nan 8.240 nan 0.000 0.538 120 K N 0.329 120.764 120.400 0.059 0.000 3.034 120 K HA -0.198 4.123 4.320 0.000 0.000 0.255 120 K C 1.534 178.170 176.600 0.059 0.000 0.903 120 K CA 0.505 56.826 56.287 0.057 0.000 0.667 120 K CB -1.602 30.933 32.500 0.058 0.000 1.335 120 K HN 0.590 nan 8.250 nan 0.000 0.479 121 S N 0.383 116.130 115.700 0.077 0.000 2.440 121 S HA -0.224 4.246 4.470 0.000 0.000 0.238 121 S C 1.494 176.127 174.600 0.055 0.000 1.010 121 S CA 1.711 59.961 58.200 0.084 0.000 0.972 121 S CB -0.270 63.022 63.200 0.153 0.000 0.774 121 S HN 0.704 nan 8.310 nan 0.000 0.501 122 D N 3.513 123.943 120.400 0.049 0.000 2.088 122 D HA -0.218 4.422 4.640 0.000 0.000 0.196 122 D C 1.461 177.766 176.300 0.008 0.000 0.983 122 D CA 1.354 55.364 54.000 0.016 0.000 0.846 122 D CB -0.991 39.821 40.800 0.020 0.000 0.992 122 D HN 0.438 nan 8.370 nan 0.000 0.448 123 N N 1.366 120.075 118.700 0.016 0.000 2.680 123 N HA -0.077 4.663 4.740 0.000 0.000 0.197 123 N C -0.394 175.124 175.510 0.014 0.000 1.288 123 N CA 0.452 53.509 53.050 0.012 0.000 0.924 123 N CB -0.188 38.308 38.487 0.015 0.000 1.025 123 N HN 0.400 nan 8.380 nan 0.000 0.447 124 A N -0.273 122.555 122.820 0.014 0.000 2.325 124 A HA 0.713 5.033 4.320 0.000 0.000 0.333 124 A C 0.703 178.291 177.584 0.006 0.000 1.155 124 A CA -0.345 51.701 52.037 0.015 0.000 0.814 124 A CB 1.003 20.017 19.000 0.023 0.000 1.206 124 A HN 0.258 nan 8.150 nan 0.000 0.482 125 G N -0.117 108.687 108.800 0.006 0.000 2.683 125 G HA2 0.375 4.335 3.960 0.000 0.000 0.260 125 G HA3 0.375 4.335 3.960 0.000 0.000 0.260 125 G C 0.765 175.665 174.900 0.001 0.000 1.238 125 G CA 0.546 45.647 45.100 0.001 0.000 0.934 125 G HN 0.657 nan 8.290 nan 0.000 0.534 126 T N -0.157 114.395 114.554 -0.002 0.000 2.857 126 T HA -0.026 4.324 4.350 0.000 0.000 0.266 126 T C 2.072 176.774 174.700 0.004 0.000 1.048 126 T CA 1.226 63.324 62.100 -0.002 0.000 1.139 126 T CB 0.033 68.898 68.868 -0.005 0.000 0.874 126 T HN 0.438 nan 8.240 nan 0.000 0.455 127 E N 1.370 121.572 120.200 0.004 0.000 2.057 127 E HA 0.007 4.357 4.350 0.000 0.000 0.190 127 E C 2.208 178.812 176.600 0.007 0.000 0.969 127 E CA 0.542 56.946 56.400 0.005 0.000 0.812 127 E CB -0.236 29.466 29.700 0.004 0.000 0.777 127 E HN 0.552 nan 8.360 nan 0.000 0.455 128 E N 0.459 120.663 120.200 0.008 0.000 2.324 128 E HA -0.210 4.140 4.350 0.000 0.000 0.205 128 E C 1.918 178.524 176.600 0.010 0.000 1.031 128 E CA 0.885 57.290 56.400 0.009 0.000 0.836 128 E CB -0.093 29.614 29.700 0.011 0.000 0.742 128 E HN 0.293 nan 8.360 nan 0.000 0.491 129 I N -0.247 120.330 120.570 0.012 0.000 2.729 129 I HA -0.121 4.049 4.170 0.000 0.000 0.256 129 I C 2.228 178.354 176.117 0.015 0.000 1.115 129 I CA 0.156 61.466 61.300 0.016 0.000 1.446 129 I CB -0.072 37.943 38.000 0.026 0.000 1.176 129 I HN -0.086 nan 8.210 nan 0.000 0.446 130 K N 0.998 121.406 120.400 0.013 0.000 2.107 130 K HA -0.282 4.039 4.320 0.000 0.000 0.211 130 K C 2.301 178.906 176.600 0.009 0.000 1.049 130 K CA 1.843 58.137 56.287 0.012 0.000 0.927 130 K CB -0.188 32.318 32.500 0.009 0.000 0.714 130 K HN 0.240 nan 8.250 nan 0.000 0.452 131 R N 0.252 120.757 120.500 0.007 0.000 2.065 131 R HA -0.124 4.216 4.340 0.000 0.000 0.224 131 R C 2.207 178.508 176.300 0.002 0.000 1.161 131 R CA 2.157 58.259 56.100 0.004 0.000 0.923 131 R CB -1.143 29.159 30.300 0.004 0.000 0.822 131 R HN 0.030 nan 8.270 nan 0.000 0.437 132 T N 0.770 115.325 114.554 0.000 0.000 2.755 132 T HA -0.233 4.118 4.350 0.000 0.000 0.266 132 T C 1.658 176.355 174.700 -0.005 0.000 1.041 132 T CA 2.111 64.207 62.100 -0.007 0.000 1.147 132 T CB -0.255 68.607 68.868 -0.010 0.000 0.847 132 T HN 0.478 nan 8.240 nan 0.000 0.478 133 E N -0.421 119.780 120.200 0.002 0.000 2.216 133 E HA -0.065 4.285 4.350 0.000 0.000 0.192 133 E C 2.153 178.755 176.600 0.003 0.000 0.988 133 E CA 0.749 57.152 56.400 0.004 0.000 0.834 133 E CB -0.165 29.542 29.700 0.012 0.000 0.772 133 E HN 0.667 nan 8.360 nan 0.000 0.479 134 M N 0.562 120.164 119.600 0.004 0.000 2.059 134 M HA -0.175 4.306 4.480 0.000 0.000 0.259 134 M C 2.015 178.316 176.300 0.002 0.000 1.072 134 M CA 1.680 56.982 55.300 0.004 0.000 1.117 134 M CB -0.192 32.410 32.600 0.004 0.000 1.320 134 M HN 0.065 nan 8.290 nan 0.000 0.408 135 I N 0.164 120.734 120.570 -0.000 0.000 2.099 135 I HA -0.338 3.833 4.170 0.000 0.000 0.239 135 I C 2.637 178.754 176.117 -0.001 0.000 1.066 135 I CA 1.507 62.807 61.300 -0.001 0.000 1.324 135 I CB -0.595 37.402 38.000 -0.005 0.000 1.037 135 I HN 0.430 nan 8.210 nan 0.000 0.401 136 M N 1.021 120.618 119.600 -0.005 0.000 2.113 136 M HA -0.286 4.194 4.480 0.000 0.000 0.255 136 M C 2.067 178.368 176.300 0.002 0.000 1.073 136 M CA 1.987 57.284 55.300 -0.004 0.000 1.091 136 M CB -0.552 32.044 32.600 -0.007 0.000 1.309 136 M HN 0.033 nan 8.290 nan 0.000 0.407 137 K N -0.564 119.838 120.400 0.003 0.000 1.975 137 K HA -0.243 4.078 4.320 0.000 0.000 0.230 137 K C 1.954 178.558 176.600 0.007 0.000 1.044 137 K CA 2.665 58.955 56.287 0.005 0.000 1.022 137 K CB -1.228 31.275 32.500 0.005 0.000 0.739 137 K HN 0.365 nan 8.250 nan 0.000 0.446 138 S N 0.031 115.735 115.700 0.007 0.000 2.420 138 S HA -0.321 4.149 4.470 0.000 0.000 0.278 138 S C 1.883 176.490 174.600 0.012 0.000 1.111 138 S CA 2.824 61.029 58.200 0.008 0.000 1.315 138 S CB -0.908 62.296 63.200 0.007 0.000 1.226 138 S HN 0.396 nan 8.310 nan 0.000 0.444 139 I N 1.485 122.062 120.570 0.012 0.000 2.132 139 I HA -0.329 3.841 4.170 0.000 0.000 0.238 139 I C 2.507 178.636 176.117 0.021 0.000 1.012 139 I CA 2.240 63.550 61.300 0.017 0.000 1.288 139 I CB -0.868 37.140 38.000 0.014 0.000 0.997 139 I HN 0.361 nan 8.210 nan 0.000 0.402 140 L N 0.057 121.291 121.223 0.017 0.000 2.034 140 L HA -0.295 4.045 4.340 0.000 0.000 0.217 140 L C 2.774 179.659 176.870 0.026 0.000 1.077 140 L CA 1.524 56.377 54.840 0.020 0.000 0.769 140 L CB -0.726 41.342 42.059 0.015 0.000 0.890 140 L HN 0.366 nan 8.230 nan 0.000 0.435 141 Q N -0.773 119.039 119.800 0.021 0.000 2.308 141 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 141 Q C 2.466 178.481 176.000 0.024 0.000 0.985 141 Q CA 1.804 57.619 55.803 0.020 0.000 0.881 141 Q CB -0.504 28.242 28.738 0.014 0.000 0.917 141 Q HN 0.626 nan 8.270 nan 0.000 0.443 142 S N -0.572 115.146 115.700 0.030 0.000 2.446 142 S HA -0.039 4.431 4.470 0.000 0.000 0.225 142 S C 1.176 175.810 174.600 0.057 0.000 1.016 142 S CA 0.679 58.902 58.200 0.037 0.000 0.943 142 S CB 0.021 63.245 63.200 0.040 0.000 0.786 142 S HN 0.380 nan 8.310 nan 0.000 0.508 143 T N 0.207 114.799 114.554 0.065 0.000 2.849 143 T HA 0.225 4.576 4.350 0.000 0.000 0.284 143 T C 0.878 175.656 174.700 0.130 0.000 1.004 143 T CA -0.393 61.765 62.100 0.097 0.000 1.021 143 T CB 0.584 69.493 68.868 0.068 0.000 1.013 143 T HN 0.433 nan 8.240 nan 0.000 0.527 144 H N 2.745 121.842 119.070 0.046 0.000 2.879 144 H HA 0.023 4.579 4.556 0.000 0.000 0.308 144 H C 1.983 177.327 175.328 0.027 0.000 1.017 144 H CA 2.184 58.257 56.048 0.041 0.000 1.176 144 H CB -0.442 29.355 29.762 0.058 0.000 1.562 144 H HN 0.682 nan 8.280 nan 0.000 0.765 145 N N 1.118 119.941 118.700 0.205 0.000 2.036 145 N HA -0.152 4.588 4.740 0.000 0.000 0.195 145 N C 2.273 177.820 175.510 0.063 0.000 1.037 145 N CA 1.367 54.465 53.050 0.079 0.000 0.855 145 N CB -0.790 37.664 38.487 -0.056 0.000 1.033 145 N HN 0.390 nan 8.380 nan 0.000 0.423 146 L N 0.884 122.132 121.223 0.041 0.000 2.551 146 L HA -0.112 4.228 4.340 0.000 0.000 0.230 146 L C 2.025 178.915 176.870 0.034 0.000 1.163 146 L CA 0.403 55.258 54.840 0.025 0.000 0.826 146 L CB -0.579 41.487 42.059 0.012 0.000 0.943 146 L HN 0.059 nan 8.230 nan 0.000 0.452 147 K N 2.155 122.590 120.400 0.057 0.000 2.026 147 K HA -0.283 4.037 4.320 0.000 0.000 0.225 147 K C 0.702 177.319 176.600 0.029 0.000 0.925 147 K CA 2.471 58.787 56.287 0.048 0.000 1.000 147 K CB -0.513 32.021 32.500 0.055 0.000 0.806 147 K HN 0.745 nan 8.250 nan 0.000 0.500 148 N N -0.464 118.251 118.700 0.024 0.000 2.851 148 N HA 0.295 5.035 4.740 0.000 0.000 0.248 148 N C -1.227 174.288 175.510 0.009 0.000 1.221 148 N CA -0.568 52.490 53.050 0.015 0.000 0.847 148 N CB 1.648 40.143 38.487 0.013 0.000 1.150 148 N HN -0.024 nan 8.380 nan 0.000 0.507 149 S N 0.579 116.281 115.700 0.005 0.000 2.738 149 S HA 0.455 4.926 4.470 0.000 0.000 0.284 149 S C 0.360 174.956 174.600 -0.005 0.000 1.146 149 S CA -0.846 57.352 58.200 -0.003 0.000 0.997 149 S CB 1.098 64.294 63.200 -0.007 0.000 1.081 149 S HN 0.616 nan 8.310 nan 0.000 0.553 150 S N 0.651 116.344 115.700 -0.012 0.000 2.646 150 S HA 0.623 5.093 4.470 0.000 0.000 0.276 150 S C -0.689 173.903 174.600 -0.014 0.000 1.222 150 S CA -0.793 57.399 58.200 -0.013 0.000 1.014 150 S CB 0.242 63.431 63.200 -0.018 0.000 0.991 150 S HN 0.458 nan 8.310 nan 0.000 0.533 151 I N 2.049 122.613 120.570 -0.011 0.000 2.466 151 I HA 0.440 4.610 4.170 0.000 0.000 0.279 151 I C -0.675 175.434 176.117 -0.012 0.000 1.033 151 I CA -0.585 60.709 61.300 -0.010 0.000 1.123 151 I CB 0.361 38.360 38.000 -0.003 0.000 1.237 151 I HN 0.653 nan 8.210 nan 0.000 0.460 152 I N 8.052 128.608 120.570 -0.023 0.000 2.562 152 I HA 0.526 4.697 4.170 0.000 0.000 0.301 152 I C -2.482 173.618 176.117 -0.027 0.000 1.003 152 I CA -1.795 59.485 61.300 -0.034 0.000 1.127 152 I CB 3.290 41.252 38.000 -0.063 0.000 1.304 152 I HN 0.284 nan 8.210 nan 0.000 0.446 153 P HA 0.530 nan 4.420 nan 0.000 0.307 153 P C -1.557 175.735 177.300 -0.013 0.000 1.412 153 P CA -0.568 62.548 63.100 0.026 0.000 0.985 153 P CB 2.041 33.796 31.700 0.091 0.000 1.098 154 I N -1.221 119.354 120.570 0.009 0.000 2.769 154 I HA 0.547 4.717 4.170 0.000 0.000 0.298 154 I C -0.341 175.852 176.117 0.128 0.000 1.128 154 I CA -1.208 60.074 61.300 -0.031 0.000 1.031 154 I CB 1.772 39.701 38.000 -0.119 0.000 1.235 154 I HN 0.090 nan 8.210 nan 0.000 0.423 155 S N 2.955 118.807 115.700 0.253 0.000 2.409 155 S HA 0.607 5.078 4.470 0.000 0.000 0.308 155 S C 1.357 176.028 174.600 0.119 0.000 1.080 155 S CA 0.064 58.389 58.200 0.209 0.000 1.081 155 S CB 0.290 63.641 63.200 0.252 0.000 1.009 155 S HN 0.967 nan 8.310 nan 0.000 0.502 156 A N 5.601 128.464 122.820 0.072 0.000 1.896 156 A HA -0.238 4.082 4.320 0.000 0.000 0.220 156 A C 2.072 179.686 177.584 0.050 0.000 1.206 156 A CA 2.302 54.364 52.037 0.041 0.000 0.647 156 A CB -0.565 18.454 19.000 0.031 0.000 0.828 156 A HN 0.867 nan 8.150 nan 0.000 0.455 157 K N -1.039 119.394 120.400 0.055 0.000 2.067 157 K HA -0.078 4.242 4.320 0.000 0.000 0.203 157 K C 1.638 178.276 176.600 0.064 0.000 1.048 157 K CA 1.780 58.097 56.287 0.051 0.000 0.954 157 K CB -0.621 31.901 32.500 0.036 0.000 0.737 157 K HN 0.419 nan 8.250 nan 0.000 0.444 158 T N -1.297 113.306 114.554 0.081 0.000 3.380 158 T HA 0.186 4.536 4.350 0.000 0.000 0.250 158 T C 1.050 175.830 174.700 0.133 0.000 1.082 158 T CA 0.278 62.432 62.100 0.089 0.000 0.968 158 T CB -0.649 68.267 68.868 0.079 0.000 1.027 158 T HN 0.518 nan 8.240 nan 0.000 0.575 159 G N 1.537 110.413 108.800 0.126 0.000 2.402 159 G HA2 -0.294 3.666 3.960 0.000 0.000 0.300 159 G HA3 -0.294 3.666 3.960 0.000 0.000 0.300 159 G C -0.143 174.854 174.900 0.162 0.000 0.987 159 G CA 0.361 45.543 45.100 0.137 0.000 0.881 159 G HN 0.766 nan 8.290 nan 0.000 0.512 160 F N 0.580 120.549 119.950 0.031 0.000 2.471 160 F HA 0.464 4.992 4.527 0.000 0.000 0.353 160 F C 1.534 177.347 175.800 0.022 0.000 1.113 160 F CA 0.211 58.226 58.000 0.025 0.000 1.262 160 F CB 0.841 39.851 39.000 0.016 0.000 1.146 160 F HN 0.760 nan 8.300 nan 0.000 0.578 161 G N 3.832 112.075 108.800 -0.929 0.000 2.366 161 G HA2 -0.393 3.567 3.960 0.000 0.000 0.263 161 G HA3 -0.393 3.567 3.960 0.000 0.000 0.263 161 G C 1.248 175.946 174.900 -0.336 0.000 0.986 161 G CA 0.883 45.502 45.100 -0.802 0.000 0.632 161 G HN 1.169 nan 8.290 nan 0.000 0.555 162 V N 0.650 120.442 119.914 -0.203 0.000 2.876 162 V HA -0.196 3.924 4.120 0.000 0.000 0.265 162 V C 2.269 178.302 176.094 -0.102 0.000 1.135 162 V CA 3.177 65.401 62.300 -0.126 0.000 1.152 162 V CB -0.181 31.607 31.823 -0.059 0.000 0.727 162 V HN 0.619 nan 8.190 nan 0.000 0.511 163 D N -0.285 120.069 120.400 -0.076 0.000 2.165 163 D HA -0.138 4.502 4.640 0.000 0.000 0.213 163 D C 2.103 178.364 176.300 -0.064 0.000 0.983 163 D CA 1.452 55.434 54.000 -0.030 0.000 0.881 163 D CB -0.274 40.523 40.800 -0.005 0.000 1.028 163 D HN 0.568 nan 8.370 nan 0.000 0.457 164 E N -0.333 119.806 120.200 -0.102 0.000 2.197 164 E HA -0.251 4.099 4.350 0.000 0.000 0.205 164 E C 2.174 178.720 176.600 -0.090 0.000 1.029 164 E CA 0.938 57.279 56.400 -0.099 0.000 0.828 164 E CB -0.180 29.432 29.700 -0.146 0.000 0.737 164 E HN 0.190 nan 8.360 nan 0.000 0.464 165 L N 1.340 122.497 121.223 -0.110 0.000 1.976 165 L HA -0.200 4.140 4.340 0.000 0.000 0.209 165 L C 2.028 178.859 176.870 -0.064 0.000 1.071 165 L CA 1.988 56.774 54.840 -0.091 0.000 0.746 165 L CB -0.607 41.388 42.059 -0.106 0.000 0.890 165 L HN -0.037 nan 8.230 nan 0.000 0.432 166 K N 0.004 120.369 120.400 -0.057 0.000 1.998 166 K HA -0.303 4.017 4.320 0.000 0.000 0.228 166 K C 1.788 178.381 176.600 -0.013 0.000 1.053 166 K CA 2.500 58.776 56.287 -0.019 0.000 0.988 166 K CB -0.866 31.636 32.500 0.002 0.000 0.735 166 K HN 0.488 nan 8.250 nan 0.000 0.448 167 N N 1.214 119.907 118.700 -0.012 0.000 2.049 167 N HA -0.234 4.506 4.740 0.000 0.000 0.198 167 N C 1.703 177.194 175.510 -0.031 0.000 1.030 167 N CA 1.500 54.542 53.050 -0.013 0.000 0.870 167 N CB -0.491 37.990 38.487 -0.010 0.000 1.045 167 N HN 0.133 nan 8.380 nan 0.000 0.434 168 L N 1.164 122.364 121.223 -0.038 0.000 2.043 168 L HA -0.083 4.257 4.340 0.000 0.000 0.212 168 L C 1.666 178.502 176.870 -0.057 0.000 1.075 168 L CA 1.474 56.287 54.840 -0.044 0.000 0.752 168 L CB -0.601 41.430 42.059 -0.046 0.000 0.891 168 L HN 0.284 nan 8.230 nan 0.000 0.432 169 I N -0.880 119.656 120.570 -0.057 0.000 2.423 169 I HA -0.312 3.858 4.170 0.000 0.000 0.254 169 I C 2.278 178.318 176.117 -0.128 0.000 1.151 169 I CA 1.368 62.626 61.300 -0.070 0.000 1.421 169 I CB -0.380 37.602 38.000 -0.030 0.000 1.079 169 I HN 0.329 nan 8.210 nan 0.000 0.431 170 I N 0.386 120.885 120.570 -0.118 0.000 2.272 170 I HA -0.179 3.991 4.170 0.000 0.000 0.235 170 I C 2.558 178.588 176.117 -0.145 0.000 1.071 170 I CA 1.463 62.651 61.300 -0.186 0.000 1.374 170 I CB -1.120 36.822 38.000 -0.098 0.000 1.121 170 I HN 0.184 nan 8.210 nan 0.000 0.420 171 T N -0.146 114.365 114.554 -0.072 0.000 2.837 171 T HA -0.229 4.121 4.350 0.000 0.000 0.266 171 T C 1.605 176.275 174.700 -0.050 0.000 1.077 171 T CA 2.141 64.216 62.100 -0.043 0.000 1.133 171 T CB -0.968 67.884 68.868 -0.027 0.000 0.830 171 T HN 0.389 nan 8.240 nan 0.000 0.512 172 T N 2.136 116.644 114.554 -0.077 0.000 2.866 172 T HA 0.241 4.591 4.350 0.000 0.000 0.250 172 T C 1.954 176.605 174.700 -0.083 0.000 1.033 172 T CA 0.521 62.580 62.100 -0.068 0.000 1.145 172 T CB -0.367 68.460 68.868 -0.069 0.000 0.866 172 T HN 0.306 nan 8.240 nan 0.000 0.434 173 L N 1.440 122.562 121.223 -0.168 0.000 2.349 173 L HA -0.088 4.252 4.340 0.000 0.000 0.220 173 L C 1.823 178.677 176.870 -0.027 0.000 1.130 173 L CA 0.966 55.693 54.840 -0.188 0.000 0.791 173 L CB -0.886 40.811 42.059 -0.603 0.000 0.918 173 L HN 0.243 nan 8.230 nan 0.000 0.444 174 N N -0.125 118.563 118.700 -0.020 0.000 2.494 174 N HA -0.076 4.664 4.740 0.000 0.000 0.182 174 N C 1.295 176.844 175.510 0.064 0.000 1.076 174 N CA 0.667 53.774 53.050 0.096 0.000 0.908 174 N CB -0.051 38.478 38.487 0.069 0.000 0.967 174 N HN 0.448 nan 8.380 nan 0.000 0.449 175 N N -0.184 118.534 118.700 0.030 0.000 2.482 175 N HA 0.200 4.940 4.740 0.000 0.000 0.179 175 N C 0.412 175.939 175.510 0.028 0.000 1.039 175 N CA -0.060 53.004 53.050 0.024 0.000 0.884 175 N CB 0.259 38.752 38.487 0.009 0.000 1.113 175 N HN 0.071 nan 8.380 nan 0.000 0.440 176 A N 1.563 124.398 122.820 0.025 0.000 2.609 176 A HA -0.114 4.207 4.320 0.000 0.000 0.235 176 A C 0.322 177.931 177.584 0.041 0.000 1.092 176 A CA 0.579 52.633 52.037 0.028 0.000 0.780 176 A CB 0.071 19.087 19.000 0.027 0.000 1.031 176 A HN 0.341 nan 8.150 nan 0.000 0.515 177 E N 1.201 121.421 120.200 0.033 0.000 2.751 177 E HA 0.281 4.631 4.350 0.000 0.000 0.219 177 E C -0.845 175.775 176.600 0.033 0.000 1.060 177 E CA -0.565 55.853 56.400 0.031 0.000 0.893 177 E CB 0.107 29.820 29.700 0.022 0.000 1.300 177 E HN 0.520 nan 8.360 nan 0.000 0.433 178 I N 5.328 125.925 120.570 0.046 0.000 2.573 178 I HA 0.020 4.190 4.170 0.000 0.000 0.295 178 I C -0.211 175.923 176.117 0.028 0.000 1.141 178 I CA 0.318 61.645 61.300 0.044 0.000 1.364 178 I CB -0.401 37.640 38.000 0.068 0.000 1.447 178 I HN 0.488 nan 8.210 nan 0.000 0.571 179 I N 6.950 127.533 120.570 0.022 0.000 2.448 179 I HA 0.303 4.473 4.170 0.000 0.000 0.281 179 I C 0.337 176.463 176.117 0.015 0.000 1.027 179 I CA -0.838 60.472 61.300 0.016 0.000 1.111 179 I CB 1.124 39.133 38.000 0.015 0.000 1.236 179 I HN 0.299 nan 8.210 nan 0.000 0.452 180 R N 3.264 123.771 120.500 0.011 0.000 2.490 180 R HA 0.170 4.510 4.340 0.000 0.000 0.280 180 R C 0.142 176.448 176.300 0.010 0.000 1.077 180 R CA -0.583 55.522 56.100 0.009 0.000 1.065 180 R CB 0.472 30.775 30.300 0.005 0.000 1.003 180 R HN 0.471 nan 8.270 nan 0.000 0.470 181 N N 0.624 119.330 118.700 0.010 0.000 2.437 181 N HA 0.009 4.750 4.740 0.000 0.000 0.243 181 N C 0.285 175.806 175.510 0.019 0.000 1.041 181 N CA 0.239 53.300 53.050 0.019 0.000 0.940 181 N CB 0.923 39.426 38.487 0.026 0.000 1.133 181 N HN 0.509 nan 8.380 nan 0.000 0.506 182 T N 2.025 116.593 114.554 0.024 0.000 3.038 182 T HA 0.125 4.475 4.350 0.000 0.000 0.244 182 T C 0.990 175.718 174.700 0.047 0.000 1.016 182 T CA 0.599 62.717 62.100 0.030 0.000 1.098 182 T CB 0.038 68.918 68.868 0.021 0.000 0.954 182 T HN 0.458 nan 8.240 nan 0.000 0.469 183 E N 2.283 122.511 120.200 0.047 0.000 2.070 183 E HA -0.058 4.293 4.350 0.000 0.000 0.197 183 E C 1.306 177.959 176.600 0.087 0.000 1.004 183 E CA 1.136 57.569 56.400 0.056 0.000 0.805 183 E CB -0.302 29.425 29.700 0.046 0.000 0.744 183 E HN 0.680 nan 8.360 nan 0.000 0.451 184 S N 0.127 115.891 115.700 0.107 0.000 2.555 184 S HA -0.180 4.290 4.470 0.000 0.000 0.264 184 S C 0.493 175.244 174.600 0.252 0.000 1.378 184 S CA -0.203 58.110 58.200 0.190 0.000 0.996 184 S CB -0.242 63.091 63.200 0.222 0.000 0.869 184 S HN 0.329 nan 8.310 nan 0.000 0.546 185 Y N -0.484 119.845 120.300 0.049 0.000 2.459 185 Y HA 0.434 4.984 4.550 0.000 0.000 0.349 185 Y C 0.108 176.067 175.900 0.099 0.000 1.266 185 Y CA -1.524 56.623 58.100 0.079 0.000 1.483 185 Y CB 0.208 38.706 38.460 0.064 0.000 1.362 185 Y HN 0.594 nan 8.280 nan 0.000 0.628 186 F N 4.207 123.960 119.950 -0.329 0.000 2.438 186 F HA 0.307 4.834 4.527 0.000 0.000 0.360 186 F C -0.222 175.201 175.800 -0.629 0.000 1.118 186 F CA -0.522 57.239 58.000 -0.398 0.000 1.164 186 F CB 0.250 39.146 39.000 -0.174 0.000 1.131 186 F HN 0.546 nan 8.300 nan 0.000 0.527 187 K N 8.597 128.225 120.400 -1.286 0.000 2.244 187 K HA 0.518 4.838 4.320 0.000 0.000 0.260 187 K C -1.423 174.581 176.600 -0.994 0.000 0.951 187 K CA -0.890 54.807 56.287 -0.984 0.000 0.826 187 K CB 1.396 33.511 32.500 -0.641 0.000 1.108 187 K HN 0.900 nan 8.250 nan 0.000 0.433 188 M N 7.019 126.237 119.600 -0.636 0.000 2.265 188 M HA 0.312 4.792 4.480 0.000 0.000 0.251 188 M C -2.808 173.408 176.300 -0.140 0.000 1.005 188 M CA -1.492 53.581 55.300 -0.379 0.000 0.998 188 M CB 2.275 34.716 32.600 -0.265 0.000 2.070 188 M HN 0.325 nan 8.290 nan 0.000 0.476 189 P HA 0.309 nan 4.420 nan 0.000 0.286 189 P C -1.275 176.002 177.300 -0.039 0.000 1.269 189 P CA -0.316 62.746 63.100 -0.062 0.000 0.787 189 P CB 0.927 32.585 31.700 -0.070 0.000 0.920 190 L N 3.541 124.753 121.223 -0.019 0.000 2.312 190 L HA 0.319 4.659 4.340 0.000 0.000 0.281 190 L C 0.959 177.805 176.870 -0.040 0.000 1.070 190 L CA -0.143 54.694 54.840 -0.005 0.000 0.805 190 L CB 0.588 42.654 42.059 0.012 0.000 1.174 190 L HN 0.393 nan 8.230 nan 0.000 0.434 191 D N -0.802 119.556 120.400 -0.070 0.000 2.556 191 D HA 0.173 4.813 4.640 0.000 0.000 0.237 191 D C -0.251 175.799 176.300 -0.417 0.000 1.296 191 D CA -0.228 53.635 54.000 -0.228 0.000 0.807 191 D CB 0.160 40.782 40.800 -0.297 0.000 1.084 191 D HN 0.598 nan 8.370 nan 0.000 0.510 192 H N -0.816 118.304 119.070 0.083 0.000 3.139 192 H HA 0.633 5.189 4.556 0.000 0.000 0.325 192 H C -1.566 173.817 175.328 0.091 0.000 1.146 192 H CA -0.899 55.219 56.048 0.116 0.000 1.351 192 H CB 1.881 31.747 29.762 0.173 0.000 2.005 192 H HN 0.205 nan 8.280 nan 0.000 0.517 193 A N 2.380 125.348 122.820 0.247 0.000 2.589 193 A HA 0.732 5.052 4.320 0.000 0.000 0.296 193 A C -1.876 175.813 177.584 0.175 0.000 1.062 193 A CA -0.724 51.361 52.037 0.082 0.000 0.686 193 A CB 1.258 20.264 19.000 0.009 0.000 1.282 193 A HN 0.563 nan 8.150 nan 0.000 0.404 194 F N -0.320 119.649 119.950 0.032 0.000 2.678 194 F HA 0.906 5.433 4.527 0.000 0.000 0.308 194 F C -3.255 172.548 175.800 0.005 0.000 1.118 194 F CA -2.262 55.746 58.000 0.014 0.000 0.959 194 F CB 1.733 40.734 39.000 0.001 0.000 1.305 194 F HN 0.369 nan 8.300 nan 0.000 0.443 195 P HA 0.525 nan 4.420 nan 0.000 0.290 195 P C -1.053 176.358 177.300 0.185 0.000 1.283 195 P CA -0.449 62.712 63.100 0.101 0.000 0.869 195 P CB 2.640 34.381 31.700 0.067 0.000 1.100 196 I N 2.696 123.324 120.570 0.096 0.000 2.377 196 I HA 0.237 4.407 4.170 0.000 0.000 0.282 196 I C 1.318 177.466 176.117 0.051 0.000 1.091 196 I CA -0.523 60.835 61.300 0.097 0.000 1.207 196 I CB 0.282 38.324 38.000 0.070 0.000 1.429 196 I HN 0.137 nan 8.210 nan 0.000 0.491 197 K N 3.554 123.985 120.400 0.052 0.000 2.907 197 K HA -0.259 4.061 4.320 0.000 0.000 0.196 197 K C 1.412 178.023 176.600 0.019 0.000 0.956 197 K CA 2.023 58.329 56.287 0.032 0.000 0.810 197 K CB -0.565 31.951 32.500 0.027 0.000 1.364 197 K HN 0.905 nan 8.250 nan 0.000 0.534 198 G N -3.873 104.936 108.800 0.016 0.000 4.802 198 G HA2 0.446 4.406 3.960 0.000 0.000 0.238 198 G HA3 0.446 4.406 3.960 0.000 0.000 0.238 198 G C 0.410 175.313 174.900 0.005 0.000 0.974 198 G CA 0.329 45.434 45.100 0.008 0.000 0.798 198 G HN 0.290 nan 8.290 nan 0.000 0.301 199 A N -0.734 122.089 122.820 0.006 0.000 2.390 199 A HA 0.770 5.090 4.320 0.000 0.000 0.225 199 A C 1.138 178.717 177.584 -0.009 0.000 1.232 199 A CA 1.180 53.217 52.037 0.001 0.000 0.964 199 A CB 0.617 19.621 19.000 0.007 0.000 1.064 199 A HN 1.794 nan 8.150 nan 0.000 0.525 200 G N -1.751 107.041 108.800 -0.013 0.000 2.356 200 G HA2 0.400 4.360 3.960 0.000 0.000 0.266 200 G HA3 0.400 4.360 3.960 0.000 0.000 0.266 200 G C -0.971 173.900 174.900 -0.048 0.000 1.312 200 G CA 0.132 45.213 45.100 -0.031 0.000 0.922 200 G HN 0.439 nan 8.290 nan 0.000 0.480 201 T N -0.424 114.081 114.554 -0.082 0.000 2.900 201 T HA 0.653 5.003 4.350 0.000 0.000 0.295 201 T C -0.918 173.649 174.700 -0.221 0.000 1.044 201 T CA -0.397 61.624 62.100 -0.133 0.000 0.995 201 T CB 2.151 70.956 68.868 -0.105 0.000 1.072 201 T HN 0.793 nan 8.240 nan 0.000 0.473 202 V N 3.354 123.008 119.914 -0.433 0.000 2.417 202 V HA 0.742 4.863 4.120 0.000 0.000 0.291 202 V C -0.144 175.658 176.094 -0.486 0.000 1.024 202 V CA -0.541 61.412 62.300 -0.580 0.000 0.861 202 V CB 1.510 32.609 31.823 -1.206 0.000 0.985 202 V HN 0.791 nan 8.190 nan 0.000 0.436 203 V N 2.571 122.347 119.914 -0.229 0.000 3.102 203 V HA 1.022 5.142 4.120 0.000 0.000 0.312 203 V C -0.426 175.679 176.094 0.017 0.000 1.135 203 V CA -0.453 61.796 62.300 -0.086 0.000 1.022 203 V CB 2.491 34.293 31.823 -0.034 0.000 1.056 203 V HN 0.930 nan 8.190 nan 0.000 0.436 204 T N -0.052 114.574 114.554 0.121 0.000 2.916 204 T HA 0.938 5.288 4.350 0.000 0.000 0.298 204 T C -0.058 174.746 174.700 0.174 0.000 1.031 204 T CA 0.100 62.346 62.100 0.242 0.000 0.993 204 T CB 1.258 70.389 68.868 0.438 0.000 1.045 204 T HN 1.787 nan 8.240 nan 0.000 0.454 205 G N 0.629 109.516 108.800 0.144 0.000 2.896 205 G HA2 0.724 4.684 3.960 0.000 0.000 0.247 205 G HA3 0.724 4.684 3.960 0.000 0.000 0.247 205 G C -1.305 173.588 174.900 -0.012 0.000 1.187 205 G CA -0.831 44.293 45.100 0.040 0.000 0.837 205 G HN 0.898 nan 8.290 nan 0.000 0.559 206 T N 0.844 115.380 114.554 -0.030 0.000 3.842 206 T HA 0.271 4.621 4.350 0.000 0.000 0.336 206 T C -0.376 174.285 174.700 -0.064 0.000 0.900 206 T CA -0.305 61.769 62.100 -0.043 0.000 1.022 206 T CB 0.822 69.641 68.868 -0.083 0.000 1.068 206 T HN 0.495 nan 8.240 nan 0.000 0.464 207 I N 3.796 124.340 120.570 -0.043 0.000 2.907 207 I HA -0.056 4.114 4.170 0.000 0.000 0.285 207 I C 1.826 177.844 176.117 -0.165 0.000 1.189 207 I CA 0.395 61.611 61.300 -0.141 0.000 1.376 207 I CB 0.102 38.083 38.000 -0.031 0.000 1.420 207 I HN 0.704 nan 8.210 nan 0.000 0.544 208 N N 6.338 124.896 118.700 -0.237 0.000 2.106 208 N HA -0.080 4.660 4.740 0.000 0.000 0.188 208 N C 0.038 175.449 175.510 -0.165 0.000 1.029 208 N CA 1.122 54.069 53.050 -0.172 0.000 0.848 208 N CB 0.288 38.674 38.487 -0.169 0.000 1.007 208 N HN 0.611 nan 8.380 nan 0.000 0.423 209 K N -1.342 118.893 120.400 -0.275 0.000 2.575 209 K HA 0.560 4.880 4.320 0.000 0.000 0.279 209 K C -0.566 175.875 176.600 -0.264 0.000 0.969 209 K CA -0.706 55.461 56.287 -0.200 0.000 0.868 209 K CB 2.272 34.709 32.500 -0.105 0.000 1.457 209 K HN 0.097 nan 8.250 nan 0.000 0.426 210 G N 0.688 109.450 108.800 -0.064 0.000 2.631 210 G HA2 -0.021 3.939 3.960 0.000 0.000 0.504 210 G HA3 -0.021 3.939 3.960 0.000 0.000 0.504 210 G C -1.029 174.003 174.900 0.219 0.000 1.306 210 G CA -0.590 44.554 45.100 0.074 0.000 0.897 210 G HN 0.625 nan 8.290 nan 0.000 0.520 211 I N -0.357 120.361 120.570 0.248 0.000 2.740 211 I HA 0.684 4.855 4.170 0.000 0.000 0.303 211 I C 0.259 176.376 176.117 0.001 0.000 1.044 211 I CA -1.386 60.005 61.300 0.151 0.000 1.064 211 I CB 2.193 40.222 38.000 0.048 0.000 1.249 211 I HN 0.743 nan 8.210 nan 0.000 0.433 212 V N 1.778 121.628 119.914 -0.106 0.000 2.760 212 V HA 0.642 4.762 4.120 0.000 0.000 0.309 212 V C -0.815 175.178 176.094 -0.169 0.000 1.077 212 V CA -0.837 61.275 62.300 -0.312 0.000 0.910 212 V CB 1.753 33.265 31.823 -0.520 0.000 1.008 212 V HN 0.719 nan 8.190 nan 0.000 0.424 213 K N 1.867 122.167 120.400 -0.165 0.000 2.443 213 K HA 0.730 5.050 4.320 0.000 0.000 0.251 213 K C -1.172 175.367 176.600 -0.102 0.000 0.972 213 K CA -1.046 55.178 56.287 -0.103 0.000 0.833 213 K CB 2.877 35.330 32.500 -0.078 0.000 1.317 213 K HN 0.541 nan 8.250 nan 0.000 0.441 214 V N 1.764 121.636 119.914 -0.070 0.000 2.540 214 V HA 0.176 4.296 4.120 0.000 0.000 0.297 214 V C 1.294 177.352 176.094 -0.059 0.000 1.024 214 V CA 1.591 63.854 62.300 -0.060 0.000 1.105 214 V CB 0.086 31.886 31.823 -0.039 0.000 0.938 214 V HN 1.183 nan 8.190 nan 0.000 0.482 215 G N 3.944 112.706 108.800 -0.063 0.000 2.436 215 G HA2 -0.178 3.783 3.960 0.000 0.000 0.204 215 G HA3 -0.178 3.783 3.960 0.000 0.000 0.204 215 G C -0.147 174.715 174.900 -0.064 0.000 1.026 215 G CA -0.132 44.935 45.100 -0.054 0.000 0.658 215 G HN 0.727 nan 8.290 nan 0.000 0.499 216 D N 1.630 121.977 120.400 -0.089 0.000 2.525 216 D HA 0.412 5.052 4.640 0.000 0.000 0.235 216 D C 0.423 176.669 176.300 -0.091 0.000 1.137 216 D CA 0.757 54.697 54.000 -0.100 0.000 0.868 216 D CB 0.781 41.485 40.800 -0.159 0.000 1.180 216 D HN 0.534 nan 8.370 nan 0.000 0.465 217 E N 2.295 122.456 120.200 -0.064 0.000 2.145 217 E HA 0.417 4.767 4.350 0.000 0.000 0.270 217 E C -0.962 175.616 176.600 -0.037 0.000 0.906 217 E CA -0.555 55.816 56.400 -0.048 0.000 0.761 217 E CB 0.514 30.196 29.700 -0.029 0.000 1.116 217 E HN 0.381 nan 8.360 nan 0.000 0.408 218 L N 3.062 124.265 121.223 -0.034 0.000 2.778 218 L HA 0.642 4.982 4.340 0.000 0.000 0.246 218 L C -0.605 176.275 176.870 0.017 0.000 1.820 218 L CA -1.059 53.782 54.840 0.001 0.000 1.986 218 L CB 0.580 42.640 42.059 0.002 0.000 2.298 218 L HN 0.462 nan 8.230 nan 0.000 0.580 219 K N -0.527 119.897 120.400 0.041 0.000 2.569 219 K HA 0.553 4.873 4.320 0.000 0.000 0.259 219 K C -1.186 175.440 176.600 0.043 0.000 0.932 219 K CA -0.942 55.364 56.287 0.033 0.000 0.833 219 K CB 1.714 34.233 32.500 0.032 0.000 1.340 219 K HN 0.376 nan 8.250 nan 0.000 0.429 220 V N 1.231 121.160 119.914 0.025 0.000 2.614 220 V HA 0.136 4.256 4.120 0.000 0.000 0.291 220 V C 0.889 176.997 176.094 0.023 0.000 1.049 220 V CA -0.630 61.684 62.300 0.023 0.000 1.038 220 V CB 0.825 32.648 31.823 0.000 0.000 0.980 220 V HN 0.871 nan 8.190 nan 0.000 0.481 221 L N 4.199 125.440 121.223 0.030 0.000 2.116 221 L HA 0.218 4.558 4.340 0.000 0.000 0.200 221 L C 0.130 177.012 176.870 0.020 0.000 1.084 221 L CA 1.569 56.426 54.840 0.029 0.000 0.766 221 L CB -1.971 40.112 42.059 0.040 0.000 0.930 221 L HN 0.532 nan 8.230 nan 0.000 0.453 222 P HA -0.219 nan 4.420 nan 0.000 0.226 222 P C 0.345 177.661 177.300 0.026 0.000 1.154 222 P CA 1.535 64.653 63.100 0.030 0.000 0.918 222 P CB 0.135 31.865 31.700 0.050 0.000 0.790 223 I N -1.140 119.440 120.570 0.017 0.000 2.389 223 I HA 0.176 4.346 4.170 0.000 0.000 0.288 223 I C 0.224 176.341 176.117 0.000 0.000 0.999 223 I CA -1.327 59.977 61.300 0.006 0.000 1.129 223 I CB 0.684 38.676 38.000 -0.014 0.000 1.288 223 I HN -0.135 nan 8.210 nan 0.000 0.444 224 N N 7.472 126.174 118.700 0.003 0.000 2.483 224 N HA 0.375 5.115 4.740 0.000 0.000 0.264 224 N C -0.914 174.595 175.510 -0.003 0.000 1.197 224 N CA 0.238 53.291 53.050 0.004 0.000 0.927 224 N CB 0.538 39.028 38.487 0.005 0.000 1.065 224 N HN 0.443 nan 8.380 nan 0.000 0.461 225 M N 2.480 122.079 119.600 -0.002 0.000 2.522 225 M HA 0.044 4.524 4.480 0.000 0.000 0.171 225 M C -0.765 175.532 176.300 -0.005 0.000 0.944 225 M CA -0.655 54.640 55.300 -0.008 0.000 0.844 225 M CB 1.063 33.651 32.600 -0.020 0.000 2.871 225 M HN 0.489 nan 8.290 nan 0.000 0.391 226 S N 1.645 117.344 115.700 -0.003 0.000 2.576 226 S HA 0.707 5.177 4.470 0.000 0.000 0.272 226 S C 0.368 174.961 174.600 -0.011 0.000 1.352 226 S CA -0.008 58.191 58.200 -0.003 0.000 1.021 226 S CB 0.861 64.060 63.200 -0.002 0.000 0.887 226 S HN 0.720 nan 8.310 nan 0.000 0.542 227 T N -1.961 112.585 114.554 -0.014 0.000 2.749 227 T HA 0.566 4.916 4.350 0.000 0.000 0.310 227 T C -1.370 173.312 174.700 -0.031 0.000 1.496 227 T CA -1.134 60.953 62.100 -0.023 0.000 1.006 227 T CB 1.558 70.411 68.868 -0.025 0.000 1.457 227 T HN 0.792 nan 8.240 nan 0.000 0.497 228 K N 0.708 121.087 120.400 -0.036 0.000 2.259 228 K HA 0.675 4.995 4.320 0.000 0.000 0.252 228 K C -1.134 175.435 176.600 -0.052 0.000 0.936 228 K CA -0.900 55.361 56.287 -0.044 0.000 0.810 228 K CB 2.090 34.568 32.500 -0.036 0.000 1.143 228 K HN 0.528 nan 8.250 nan 0.000 0.427 229 V N 5.646 125.519 119.914 -0.068 0.000 2.405 229 V HA 0.146 4.267 4.120 0.000 0.000 0.264 229 V C 1.293 177.354 176.094 -0.055 0.000 1.048 229 V CA -0.218 62.039 62.300 -0.072 0.000 0.966 229 V CB 0.891 32.651 31.823 -0.106 0.000 1.015 229 V HN 0.758 nan 8.190 nan 0.000 0.477 230 R N 2.394 122.867 120.500 -0.044 0.000 2.189 230 R HA 0.240 4.580 4.340 0.000 0.000 0.203 230 R C 0.592 176.875 176.300 -0.027 0.000 1.012 230 R CA 0.476 56.556 56.100 -0.033 0.000 1.015 230 R CB 0.733 31.016 30.300 -0.029 0.000 0.938 230 R HN 0.659 nan 8.270 nan 0.000 0.472 231 S N -0.780 114.904 115.700 -0.027 0.000 2.552 231 S HA 0.570 5.040 4.470 0.000 0.000 0.272 231 S C -1.595 173.002 174.600 -0.005 0.000 1.150 231 S CA -0.693 57.499 58.200 -0.014 0.000 0.849 231 S CB 1.166 64.361 63.200 -0.008 0.000 1.113 231 S HN 0.073 nan 8.310 nan 0.000 0.458 232 I N 2.970 123.547 120.570 0.012 0.000 2.534 232 I HA 0.412 4.582 4.170 0.000 0.000 0.288 232 I C -0.616 175.548 176.117 0.077 0.000 1.077 232 I CA -0.512 60.812 61.300 0.040 0.000 1.051 232 I CB 2.099 40.120 38.000 0.035 0.000 1.234 232 I HN 0.636 nan 8.210 nan 0.000 0.425 233 Q N 6.363 126.224 119.800 0.101 0.000 2.293 233 Q HA 0.456 4.796 4.340 0.000 0.000 0.261 233 Q C -1.909 174.237 176.000 0.243 0.000 0.960 233 Q CA -0.569 55.310 55.803 0.128 0.000 0.882 233 Q CB 1.871 30.637 28.738 0.046 0.000 1.275 233 Q HN 0.602 nan 8.270 nan 0.000 0.445 234 Y N 5.320 125.695 120.300 0.126 0.000 2.315 234 Y HA 0.353 4.903 4.550 0.000 0.000 0.324 234 Y C -1.488 174.571 175.900 0.265 0.000 1.062 234 Y CA -0.994 57.222 58.100 0.194 0.000 1.159 234 Y CB 0.779 39.336 38.460 0.162 0.000 1.145 234 Y HN 0.874 nan 8.280 nan 0.000 0.442 235 F N 6.343 126.106 119.950 -0.311 0.000 2.659 235 F HA -0.277 4.250 4.527 0.000 0.000 0.368 235 F C 0.371 176.126 175.800 -0.075 0.000 1.083 235 F CA 0.912 58.741 58.000 -0.285 0.000 1.195 235 F CB -0.330 38.408 39.000 -0.436 0.000 1.616 235 F HN 0.704 nan 8.300 nan 0.000 0.801 236 K N 0.741 121.141 120.400 -0.000 0.000 3.540 236 K HA -0.216 4.104 4.320 0.000 0.000 0.274 236 K C -0.374 176.285 176.600 0.098 0.000 0.890 236 K CA 1.252 57.554 56.287 0.026 0.000 0.701 236 K CB -0.843 31.669 32.500 0.020 0.000 1.523 236 K HN 0.480 nan 8.250 nan 0.000 0.450 237 E N -0.430 119.838 120.200 0.113 0.000 2.552 237 E HA 0.136 4.486 4.350 0.000 0.000 0.297 237 E C -1.145 175.527 176.600 0.121 0.000 1.038 237 E CA -0.518 55.952 56.400 0.117 0.000 0.856 237 E CB 1.788 31.577 29.700 0.148 0.000 1.222 237 E HN 0.125 nan 8.360 nan 0.000 0.422 238 S N 0.341 116.091 115.700 0.083 0.000 2.632 238 S HA 0.734 5.204 4.470 0.000 0.000 0.267 238 S C -0.036 174.610 174.600 0.075 0.000 1.276 238 S CA -0.097 58.147 58.200 0.073 0.000 0.998 238 S CB 0.797 64.023 63.200 0.043 0.000 0.953 238 S HN 0.442 nan 8.310 nan 0.000 0.547 239 V N 1.358 121.308 119.914 0.059 0.000 3.203 239 V HA 0.557 4.677 4.120 0.000 0.000 0.305 239 V C -0.116 175.984 176.094 0.009 0.000 1.361 239 V CA -0.810 61.511 62.300 0.034 0.000 1.066 239 V CB 1.772 33.614 31.823 0.032 0.000 1.085 239 V HN 0.813 nan 8.190 nan 0.000 0.456 240 M N 0.391 119.984 119.600 -0.011 0.000 2.730 240 M HA 0.461 4.941 4.480 0.000 0.000 0.258 240 M C 0.555 176.832 176.300 -0.039 0.000 1.279 240 M CA 0.878 56.164 55.300 -0.023 0.000 1.183 240 M CB 0.138 32.724 32.600 -0.023 0.000 1.291 240 M HN 0.971 nan 8.290 nan 0.000 0.518 241 E N 0.575 120.746 120.200 -0.049 0.000 2.274 241 E HA 0.588 4.938 4.350 0.000 0.000 0.269 241 E C -1.832 174.726 176.600 -0.070 0.000 0.891 241 E CA -0.356 56.008 56.400 -0.060 0.000 0.784 241 E CB 2.296 31.960 29.700 -0.060 0.000 1.225 241 E HN 0.136 nan 8.360 nan 0.000 0.412 242 A N 4.271 127.061 122.820 -0.049 0.000 2.331 242 A HA 0.627 4.947 4.320 0.000 0.000 0.320 242 A C -0.743 176.851 177.584 0.018 0.000 1.138 242 A CA -0.716 51.299 52.037 -0.037 0.000 0.790 242 A CB 1.199 20.217 19.000 0.030 0.000 1.206 242 A HN 0.593 nan 8.150 nan 0.000 0.470 243 K N 0.798 121.192 120.400 -0.009 0.000 2.502 243 K HA 0.736 5.056 4.320 0.000 0.000 0.252 243 K C 0.265 176.895 176.600 0.050 0.000 1.043 243 K CA -0.102 56.203 56.287 0.030 0.000 0.999 243 K CB 0.970 33.464 32.500 -0.012 0.000 1.343 243 K HN 0.827 nan 8.250 nan 0.000 0.513 244 A N 0.184 123.020 122.820 0.028 0.000 2.454 244 A HA 0.491 4.811 4.320 0.000 0.000 0.260 244 A C 0.845 178.435 177.584 0.009 0.000 1.106 244 A CA 0.857 52.893 52.037 -0.002 0.000 0.780 244 A CB -0.897 18.086 19.000 -0.029 0.000 1.044 244 A HN 0.754 nan 8.150 nan 0.000 0.498 245 G N 2.180 110.991 108.800 0.018 0.000 2.909 245 G HA2 -0.157 3.803 3.960 0.000 0.000 0.198 245 G HA3 -0.157 3.803 3.960 0.000 0.000 0.198 245 G C -0.162 174.795 174.900 0.095 0.000 1.124 245 G CA -0.016 45.109 45.100 0.041 0.000 0.796 245 G HN 0.740 nan 8.290 nan 0.000 0.489 246 D N 1.340 121.823 120.400 0.138 0.000 2.455 246 D HA 0.336 4.976 4.640 0.000 0.000 0.241 246 D C 0.629 177.067 176.300 0.231 0.000 1.138 246 D CA 0.242 54.429 54.000 0.313 0.000 0.877 246 D CB 1.266 42.189 40.800 0.204 0.000 1.187 246 D HN 0.557 nan 8.370 nan 0.000 0.451 247 R N 1.864 122.484 120.500 0.201 0.000 2.278 247 R HA 0.350 4.690 4.340 0.000 0.000 0.322 247 R C -0.336 176.044 176.300 0.134 0.000 1.058 247 R CA -0.611 55.495 56.100 0.010 0.000 0.991 247 R CB 0.303 30.452 30.300 -0.251 0.000 1.140 247 R HN 0.362 nan 8.270 nan 0.000 0.518 248 V N 0.726 120.786 119.914 0.243 0.000 3.406 248 V HA 0.918 5.038 4.120 0.000 0.000 0.305 248 V C 0.031 176.362 176.094 0.396 0.000 1.136 248 V CA -0.553 61.962 62.300 0.359 0.000 1.011 248 V CB 1.700 33.694 31.823 0.286 0.000 1.221 248 V HN 0.681 nan 8.190 nan 0.000 0.454 249 G N 0.891 109.860 108.800 0.281 0.000 2.737 249 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 249 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 249 G C -1.141 173.806 174.900 0.079 0.000 1.482 249 G CA -0.764 44.438 45.100 0.171 0.000 1.017 249 G HN 0.701 nan 8.290 nan 0.000 0.529 250 M N 1.294 120.919 119.600 0.042 0.000 2.654 250 M HA 0.704 5.184 4.480 0.000 0.000 0.310 250 M C 0.165 176.434 176.300 -0.050 0.000 1.211 250 M CA -0.704 54.598 55.300 0.003 0.000 0.947 250 M CB 2.579 35.184 32.600 0.009 0.000 1.647 250 M HN 0.554 nan 8.290 nan 0.000 0.481 251 A N 3.294 126.087 122.820 -0.046 0.000 2.285 251 A HA 0.741 5.061 4.320 0.000 0.000 0.310 251 A C -1.021 176.530 177.584 -0.054 0.000 1.266 251 A CA -0.628 51.372 52.037 -0.060 0.000 0.832 251 A CB 0.297 19.275 19.000 -0.038 0.000 1.163 251 A HN 0.703 nan 8.150 nan 0.000 0.499 252 I N 0.208 120.739 120.570 -0.064 0.000 2.865 252 I HA 0.620 4.790 4.170 0.000 0.000 0.302 252 I C -0.843 175.243 176.117 -0.052 0.000 1.140 252 I CA -1.000 60.268 61.300 -0.054 0.000 1.021 252 I CB 1.787 39.757 38.000 -0.051 0.000 1.233 252 I HN 0.774 nan 8.210 nan 0.000 0.427 253 Q N 2.852 122.627 119.800 -0.041 0.000 2.333 253 Q HA 0.709 5.049 4.340 0.000 0.000 0.267 253 Q C 0.037 176.018 176.000 -0.032 0.000 1.012 253 Q CA -0.611 55.171 55.803 -0.035 0.000 0.824 253 Q CB 2.195 30.916 28.738 -0.028 0.000 1.290 253 Q HN 1.384 nan 8.270 nan 0.000 0.449 254 G N 0.447 109.228 108.800 -0.031 0.000 2.245 254 G HA2 0.073 4.033 3.960 0.000 0.000 0.116 254 G HA3 0.073 4.033 3.960 0.000 0.000 0.116 254 G C -0.682 174.199 174.900 -0.031 0.000 1.054 254 G CA -0.197 44.886 45.100 -0.027 0.000 0.728 254 G HN 1.260 nan 8.290 nan 0.000 0.483 255 V N -0.000 119.891 119.914 -0.037 0.000 3.127 255 V HA 0.232 4.352 4.120 0.000 0.000 0.236 255 V C -1.343 174.719 176.094 -0.052 0.000 1.798 255 V CA -0.544 61.729 62.300 -0.045 0.000 0.840 255 V CB 0.655 32.450 31.823 -0.047 0.000 1.177 255 V HN 0.339 nan 8.190 nan 0.000 0.520 256 D N 4.991 125.361 120.400 -0.051 0.000 2.399 256 D HA 0.475 5.115 4.640 0.000 0.000 0.241 256 D C 1.276 177.540 176.300 -0.059 0.000 1.133 256 D CA 0.523 54.495 54.000 -0.046 0.000 0.890 256 D CB 2.023 42.802 40.800 -0.035 0.000 1.201 256 D HN 0.844 nan 8.370 nan 0.000 0.432 257 A N 3.713 126.508 122.820 -0.041 0.000 1.842 257 A HA -0.311 4.009 4.320 0.000 0.000 0.217 257 A C 1.884 179.438 177.584 -0.050 0.000 1.206 257 A CA 2.607 54.624 52.037 -0.033 0.000 0.630 257 A CB -0.782 18.226 19.000 0.014 0.000 0.839 257 A HN 0.780 nan 8.150 nan 0.000 0.447 258 K N 0.195 120.580 120.400 -0.026 0.000 2.227 258 K HA -0.320 4.000 4.320 0.000 0.000 0.208 258 K C 1.384 177.893 176.600 -0.152 0.000 1.045 258 K CA 1.984 58.253 56.287 -0.030 0.000 0.931 258 K CB -0.668 31.831 32.500 -0.002 0.000 0.721 258 K HN 0.835 nan 8.250 nan 0.000 0.469 259 Q N 0.604 120.280 119.800 -0.206 0.000 2.242 259 Q HA 0.253 4.593 4.340 0.000 0.000 0.246 259 Q C -0.428 175.305 176.000 -0.445 0.000 0.883 259 Q CA -0.277 55.303 55.803 -0.373 0.000 0.984 259 Q CB 0.439 29.048 28.738 -0.215 0.000 1.096 259 Q HN 0.156 nan 8.270 nan 0.000 0.452 260 I N 2.288 122.626 120.570 -0.387 0.000 2.405 260 I HA 0.291 4.461 4.170 0.000 0.000 0.280 260 I C -1.093 174.938 176.117 -0.145 0.000 1.027 260 I CA -1.025 60.136 61.300 -0.231 0.000 1.161 260 I CB 0.583 38.530 38.000 -0.088 0.000 1.300 260 I HN 0.175 nan 8.210 nan 0.000 0.463 261 Y N 4.854 125.161 120.300 0.011 0.000 2.320 261 Y HA 0.312 4.863 4.550 0.000 0.000 0.334 261 Y C 1.683 177.585 175.900 0.004 0.000 1.055 261 Y CA -0.949 57.157 58.100 0.010 0.000 1.143 261 Y CB 0.806 39.271 38.460 0.008 0.000 1.193 261 Y HN 0.507 nan 8.280 nan 0.000 0.477 262 R N 1.835 122.453 120.500 0.197 0.000 2.292 262 R HA -0.237 4.103 4.340 0.000 0.000 0.268 262 R C 1.008 177.344 176.300 0.061 0.000 1.150 262 R CA 1.580 57.732 56.100 0.086 0.000 0.993 262 R CB -0.398 29.931 30.300 0.049 0.000 0.901 262 R HN 0.965 nan 8.270 nan 0.000 0.470 266 L N 5.003 126.249 121.223 0.038 0.000 2.417 266 L HA 0.747 5.087 4.340 0.000 0.000 0.268 266 L C -0.561 176.379 176.870 0.116 0.000 1.158 266 L CA 0.637 55.533 54.840 0.094 0.000 0.819 266 L CB 1.334 43.481 42.059 0.146 0.000 1.112 266 L HN 0.901 nan 8.230 nan 0.000 0.458 267 T N 1.818 116.466 114.554 0.158 0.000 2.942 267 T HA 0.244 4.594 4.350 0.000 0.000 0.327 267 T C -0.430 174.404 174.700 0.224 0.000 1.360 267 T CA -0.356 61.849 62.100 0.174 0.000 1.055 267 T CB 1.601 70.548 68.868 0.132 0.000 1.261 267 T HN 0.821 nan 8.240 nan 0.000 0.485 268 S N 1.811 117.675 115.700 0.274 0.000 2.658 268 S HA 0.155 4.625 4.470 0.000 0.000 0.249 268 S C 1.358 176.057 174.600 0.166 0.000 1.363 268 S CA -0.235 58.080 58.200 0.192 0.000 0.964 268 S CB 0.358 63.677 63.200 0.199 0.000 0.973 268 S HN 0.599 nan 8.310 nan 0.000 0.588 269 K N 1.282 121.752 120.400 0.118 0.000 2.025 269 K HA -0.078 4.242 4.320 0.000 0.000 0.207 269 K C 1.198 177.860 176.600 0.103 0.000 1.049 269 K CA 1.608 57.949 56.287 0.090 0.000 0.933 269 K CB -0.918 31.616 32.500 0.057 0.000 0.714 269 K HN 0.896 nan 8.250 nan 0.000 0.438 270 D N 0.987 121.461 120.400 0.124 0.000 2.504 270 D HA -0.054 4.586 4.640 0.000 0.000 0.243 270 D C 0.009 176.373 176.300 0.108 0.000 1.203 270 D CA -0.029 54.027 54.000 0.094 0.000 0.847 270 D CB -0.893 39.956 40.800 0.081 0.000 0.973 270 D HN -0.173 nan 8.370 nan 0.000 0.490 271 T N 0.518 115.195 114.554 0.205 0.000 2.819 271 T HA -0.122 4.228 4.350 0.000 0.000 0.282 271 T C 1.080 175.714 174.700 -0.111 0.000 1.013 271 T CA 0.375 62.644 62.100 0.283 0.000 1.159 271 T CB 0.389 69.412 68.868 0.259 0.000 1.007 271 T HN 0.179 nan 8.240 nan 0.000 0.514 272 K N 3.649 123.638 120.400 -0.685 0.000 2.365 272 K HA 0.180 4.501 4.320 0.000 0.000 0.197 272 K C 0.980 177.447 176.600 -0.221 0.000 1.042 272 K CA 0.069 56.044 56.287 -0.521 0.000 0.987 272 K CB 0.033 32.063 32.500 -0.784 0.000 0.779 272 K HN 0.569 nan 8.250 nan 0.000 0.484 273 L N 1.551 122.732 121.223 -0.071 0.000 2.473 273 L HA -0.102 4.238 4.340 0.000 0.000 0.280 273 L C 0.321 177.174 176.870 -0.029 0.000 1.266 273 L CA 0.751 55.617 54.840 0.042 0.000 0.824 273 L CB 0.106 42.247 42.059 0.137 0.000 1.091 273 L HN 0.185 nan 8.230 nan 0.000 0.534 274 Q N -0.490 119.264 119.800 -0.077 0.000 2.386 274 Q HA 0.262 4.602 4.340 0.000 0.000 0.274 274 Q C -1.451 174.426 176.000 -0.206 0.000 1.011 274 Q CA -0.645 55.054 55.803 -0.172 0.000 0.867 274 Q CB 2.202 30.746 28.738 -0.323 0.000 1.409 274 Q HN 0.515 nan 8.270 nan 0.000 0.395 275 T N 1.663 116.121 114.554 -0.161 0.000 2.739 275 T HA 0.351 4.702 4.350 0.000 0.000 0.298 275 T C -0.105 174.477 174.700 -0.196 0.000 0.929 275 T CA -0.202 61.820 62.100 -0.130 0.000 1.014 275 T CB 0.277 69.102 68.868 -0.071 0.000 0.914 275 T HN 0.197 nan 8.240 nan 0.000 0.509 276 V N 2.929 122.706 119.914 -0.228 0.000 2.715 276 V HA 0.358 4.478 4.120 0.000 0.000 0.310 276 V C 0.841 176.899 176.094 -0.061 0.000 1.054 276 V CA -0.570 61.587 62.300 -0.237 0.000 0.928 276 V CB 2.207 33.718 31.823 -0.521 0.000 1.007 276 V HN 0.875 nan 8.190 nan 0.000 0.437 277 D N 1.608 122.000 120.400 -0.013 0.000 2.454 277 D HA 0.098 4.739 4.640 0.000 0.000 0.214 277 D C -0.025 176.323 176.300 0.081 0.000 1.088 277 D CA 0.195 54.214 54.000 0.031 0.000 0.855 277 D CB 0.757 41.566 40.800 0.016 0.000 1.025 277 D HN 0.403 nan 8.370 nan 0.000 0.502 278 K N 1.215 121.690 120.400 0.123 0.000 2.502 278 K HA 0.446 4.766 4.320 0.000 0.000 0.254 278 K C -0.484 176.294 176.600 0.297 0.000 0.947 278 K CA -0.523 55.865 56.287 0.168 0.000 0.834 278 K CB 2.551 35.122 32.500 0.118 0.000 1.112 278 K HN 0.056 nan 8.250 nan 0.000 0.427 279 I N 2.127 122.870 120.570 0.288 0.000 2.465 279 I HA 0.329 4.499 4.170 0.000 0.000 0.291 279 I C -0.505 175.762 176.117 0.249 0.000 1.014 279 I CA -1.349 60.120 61.300 0.281 0.000 1.093 279 I CB 2.260 40.414 38.000 0.258 0.000 1.267 279 I HN 0.092 nan 8.210 nan 0.000 0.431 280 V N 5.508 125.502 119.914 0.134 0.000 2.357 280 V HA 0.770 4.890 4.120 0.000 0.000 0.284 280 V C 0.187 176.401 176.094 0.200 0.000 1.018 280 V CA -0.228 62.179 62.300 0.178 0.000 0.841 280 V CB 1.316 33.220 31.823 0.135 0.000 0.991 280 V HN 0.886 nan 8.190 nan 0.000 0.437 281 A N 4.684 127.693 122.820 0.316 0.000 2.437 281 A HA 0.860 5.180 4.320 0.000 0.000 0.288 281 A C -0.628 177.050 177.584 0.157 0.000 1.201 281 A CA -0.896 51.268 52.037 0.211 0.000 0.795 281 A CB 1.677 20.784 19.000 0.178 0.000 1.359 281 A HN 0.659 nan 8.150 nan 0.000 0.435 282 K N 1.231 121.561 120.400 -0.117 0.000 2.316 282 K HA 0.515 4.835 4.320 0.000 0.000 0.267 282 K C -0.938 175.487 176.600 -0.291 0.000 1.025 282 K CA -0.460 55.540 56.287 -0.479 0.000 0.896 282 K CB 0.285 32.429 32.500 -0.594 0.000 1.124 282 K HN 0.544 nan 8.250 nan 0.000 0.451 283 I N 2.481 122.913 120.570 -0.230 0.000 3.205 283 I HA 0.421 4.591 4.170 0.000 0.000 0.310 283 I C -0.383 175.568 176.117 -0.277 0.000 1.089 283 I CA -1.086 60.088 61.300 -0.209 0.000 1.023 283 I CB 1.345 39.312 38.000 -0.054 0.000 1.269 283 I HN 0.599 nan 8.210 nan 0.000 0.512 284 K N 2.268 122.467 120.400 -0.336 0.000 2.865 284 K HA 0.321 4.641 4.320 0.000 0.000 0.259 284 K C -1.138 175.336 176.600 -0.210 0.000 1.236 284 K CA -0.507 55.613 56.287 -0.277 0.000 1.024 284 K CB 0.842 33.137 32.500 -0.342 0.000 1.344 284 K HN 0.272 nan 8.250 nan 0.000 0.558 285 I N 1.163 121.673 120.570 -0.100 0.000 3.075 285 I HA -0.122 4.048 4.170 0.000 0.000 0.320 285 I C 0.867 176.988 176.117 0.006 0.000 1.211 285 I CA 0.704 61.978 61.300 -0.043 0.000 1.463 285 I CB -0.095 37.947 38.000 0.071 0.000 1.308 285 I HN 0.446 nan 8.210 nan 0.000 0.553 286 S N 4.416 120.123 115.700 0.011 0.000 2.505 286 S HA 0.067 4.537 4.470 0.000 0.000 0.276 286 S C 0.937 175.645 174.600 0.179 0.000 1.274 286 S CA -0.582 57.676 58.200 0.096 0.000 1.053 286 S CB 0.607 63.873 63.200 0.110 0.000 0.919 286 S HN 0.520 nan 8.310 nan 0.000 0.490 287 D N 3.101 123.583 120.400 0.137 0.000 2.127 287 D HA -0.194 4.446 4.640 0.000 0.000 0.190 287 D C 1.611 177.985 176.300 0.124 0.000 1.000 287 D CA 1.144 55.211 54.000 0.111 0.000 0.839 287 D CB -0.229 40.615 40.800 0.074 0.000 0.955 287 D HN 0.615 nan 8.370 nan 0.000 0.446 288 I N -0.160 120.489 120.570 0.133 0.000 2.657 288 I HA -0.177 3.993 4.170 0.000 0.000 0.261 288 I C 0.327 176.539 176.117 0.158 0.000 1.212 288 I CA 0.110 61.480 61.300 0.117 0.000 1.453 288 I CB -0.067 38.005 38.000 0.120 0.000 1.092 288 I HN -0.119 nan 8.210 nan 0.000 0.452 289 F N 2.488 122.459 119.950 0.035 0.000 2.608 289 F HA -0.002 4.525 4.527 0.000 0.000 0.380 289 F C 1.238 177.014 175.800 -0.040 0.000 1.083 289 F CA 0.299 58.318 58.000 0.030 0.000 1.266 289 F CB 0.349 39.387 39.000 0.062 0.000 1.076 289 F HN -0.086 nan 8.300 nan 0.000 0.574 290 K N 4.757 124.759 120.400 -0.664 0.000 2.393 290 K HA 0.028 4.349 4.320 0.000 0.000 0.193 290 K C -0.352 175.468 176.600 -1.300 0.000 1.026 290 K CA 0.323 56.090 56.287 -0.868 0.000 1.064 290 K CB 0.274 32.315 32.500 -0.765 0.000 0.833 290 K HN 0.565 nan 8.250 nan 0.000 0.521 291 Y N 0.690 120.105 120.300 -1.475 0.000 3.042 291 Y HA 0.174 4.724 4.550 0.000 0.000 0.339 291 Y C 0.706 176.366 175.900 -0.400 0.000 1.299 291 Y CA -1.130 56.507 58.100 -0.771 0.000 1.059 291 Y CB 0.482 38.671 38.460 -0.452 0.000 1.361 291 Y HN -0.047 nan 8.280 nan 0.000 0.755 292 N N 0.021 118.828 118.700 0.179 0.000 2.629 292 N HA 0.472 5.212 4.740 0.000 0.000 0.279 292 N C -2.271 173.414 175.510 0.291 0.000 1.344 292 N CA -0.566 52.617 53.050 0.222 0.000 0.789 292 N CB 1.977 40.541 38.487 0.129 0.000 1.508 292 N HN 0.620 nan 8.380 nan 0.000 0.516 293 L N 0.743 122.092 121.223 0.209 0.000 2.457 293 L HA 0.375 4.715 4.340 0.000 0.000 0.266 293 L C 0.256 177.180 176.870 0.090 0.000 0.979 293 L CA -0.127 54.808 54.840 0.158 0.000 0.857 293 L CB 1.347 43.496 42.059 0.151 0.000 1.213 293 L HN 0.972 nan 8.230 nan 0.000 0.418 294 T N 2.103 116.695 114.554 0.063 0.000 2.833 294 T HA 0.675 5.026 4.350 0.000 0.000 0.292 294 T C -2.653 172.051 174.700 0.006 0.000 1.031 294 T CA -1.649 60.470 62.100 0.032 0.000 0.937 294 T CB 1.381 70.263 68.868 0.024 0.000 1.256 294 T HN 0.414 nan 8.240 nan 0.000 0.551 295 P HA 0.415 nan 4.420 nan 0.000 0.296 295 P C -0.486 176.788 177.300 -0.044 0.000 1.301 295 P CA -0.421 62.652 63.100 -0.045 0.000 0.862 295 P CB 1.196 32.867 31.700 -0.049 0.000 1.046 296 K N -1.049 119.315 120.400 -0.062 0.000 3.533 296 K HA -0.157 4.164 4.320 0.000 0.000 0.289 296 K C 0.652 177.235 176.600 -0.028 0.000 1.317 296 K CA 0.668 56.926 56.287 -0.048 0.000 0.967 296 K CB -2.179 30.298 32.500 -0.038 0.000 1.323 296 K HN 0.640 nan 8.250 nan 0.000 0.477 297 M N 2.329 121.918 119.600 -0.019 0.000 2.252 297 M HA 0.058 4.538 4.480 0.000 0.000 0.333 297 M C -0.040 176.259 176.300 -0.000 0.000 1.111 297 M CA 0.958 56.258 55.300 0.001 0.000 1.140 297 M CB 0.540 33.154 32.600 0.022 0.000 1.538 297 M HN -0.068 nan 8.290 nan 0.000 0.448 298 K N 5.212 125.608 120.400 -0.007 0.000 2.292 298 K HA 0.379 4.699 4.320 0.000 0.000 0.270 298 K C -0.639 175.925 176.600 -0.060 0.000 1.062 298 K CA -0.294 55.969 56.287 -0.040 0.000 0.916 298 K CB 0.323 32.791 32.500 -0.053 0.000 1.166 298 K HN 0.710 nan 8.250 nan 0.000 0.458 299 V N -0.272 119.607 119.914 -0.059 0.000 3.770 299 V HA 0.542 4.663 4.120 0.000 0.000 0.288 299 V C -0.346 175.600 176.094 -0.246 0.000 1.291 299 V CA -0.502 61.776 62.300 -0.037 0.000 0.948 299 V CB 1.760 33.643 31.823 0.100 0.000 1.269 299 V HN 0.678 nan 8.190 nan 0.000 0.469 300 H N 0.674 119.766 119.070 0.037 0.000 3.177 300 H HA 0.494 5.050 4.556 0.000 0.000 0.314 300 H C -0.772 174.523 175.328 -0.055 0.000 1.059 300 H CA -0.344 55.703 56.048 -0.002 0.000 1.515 300 H CB 1.358 31.122 29.762 0.004 0.000 1.672 300 H HN 0.555 nan 8.280 nan 0.000 0.514 301 L N 2.254 123.455 121.223 -0.036 0.000 2.473 301 L HA 0.058 4.398 4.340 0.000 0.000 0.268 301 L C 0.425 177.271 176.870 -0.039 0.000 1.215 301 L CA 0.389 55.132 54.840 -0.162 0.000 0.823 301 L CB 0.417 42.294 42.059 -0.304 0.000 1.099 301 L HN 0.533 nan 8.230 nan 0.000 0.483 302 N N 0.759 119.432 118.700 -0.046 0.000 2.576 302 N HA 0.427 5.167 4.740 0.000 0.000 0.269 302 N C -1.372 174.137 175.510 -0.001 0.000 1.058 302 N CA -0.322 52.726 53.050 -0.004 0.000 0.860 302 N CB 1.351 39.851 38.487 0.022 0.000 1.249 302 N HN 0.154 nan 8.380 nan 0.000 0.525 303 V N 1.474 121.386 119.914 -0.003 0.000 2.864 303 V HA 0.740 4.860 4.120 0.000 0.000 0.314 303 V C 1.309 177.411 176.094 0.013 0.000 1.073 303 V CA 0.023 62.331 62.300 0.013 0.000 0.956 303 V CB 1.307 33.140 31.823 0.016 0.000 1.023 303 V HN 0.845 nan 8.190 nan 0.000 0.435 304 G N 2.644 111.458 108.800 0.023 0.000 2.690 304 G HA2 -0.415 3.545 3.960 0.000 0.000 0.334 304 G HA3 -0.415 3.545 3.960 0.000 0.000 0.334 304 G C 0.693 175.581 174.900 -0.021 0.000 1.250 304 G CA 1.392 46.496 45.100 0.006 0.000 0.994 304 G HN 0.950 nan 8.290 nan 0.000 0.549 305 M N 0.859 120.442 119.600 -0.028 0.000 2.347 305 M HA 0.476 4.956 4.480 0.000 0.000 0.302 305 M C 0.667 176.943 176.300 -0.041 0.000 1.051 305 M CA 0.010 55.281 55.300 -0.049 0.000 0.988 305 M CB 0.036 32.601 32.600 -0.058 0.000 1.475 305 M HN 0.467 nan 8.290 nan 0.000 0.530 306 L N -0.341 120.868 121.223 -0.023 0.000 2.635 306 L HA 0.662 5.002 4.340 0.000 0.000 0.250 306 L C -0.327 176.533 176.870 -0.016 0.000 1.117 306 L CA -1.262 53.567 54.840 -0.018 0.000 0.834 306 L CB 0.700 42.758 42.059 -0.003 0.000 1.544 306 L HN -0.033 nan 8.230 nan 0.000 0.511 307 I N 1.805 122.372 120.570 -0.006 0.000 2.605 307 I HA 0.205 4.375 4.170 0.000 0.000 0.276 307 I C -0.772 175.380 176.117 0.059 0.000 1.161 307 I CA -0.487 60.819 61.300 0.010 0.000 1.064 307 I CB 1.831 39.812 38.000 -0.031 0.000 1.238 307 I HN 0.350 nan 8.210 nan 0.000 0.487 308 V N 3.202 123.164 119.914 0.080 0.000 2.532 308 V HA 0.687 4.807 4.120 0.000 0.000 0.295 308 V C -2.639 173.559 176.094 0.174 0.000 1.041 308 V CA -2.495 59.871 62.300 0.110 0.000 0.926 308 V CB 1.148 33.002 31.823 0.053 0.000 0.992 308 V HN 0.299 nan 8.190 nan 0.000 0.457 309 P HA 0.543 nan 4.420 nan 0.000 0.269 309 P C -0.426 176.826 177.300 -0.081 0.000 1.209 309 P CA 0.364 63.408 63.100 -0.093 0.000 0.776 309 P CB 0.975 32.697 31.700 0.037 0.000 0.876 310 A N 2.021 124.757 122.820 -0.140 0.000 2.609 310 A HA 0.628 4.948 4.320 0.000 0.000 0.291 310 A C -1.366 176.234 177.584 0.026 0.000 1.096 310 A CA -0.530 51.507 52.037 -0.000 0.000 0.684 310 A CB 1.034 20.075 19.000 0.069 0.000 1.282 310 A HN 0.254 nan 8.150 nan 0.000 0.412 311 V N 0.433 120.388 119.914 0.069 0.000 2.483 311 V HA 0.778 4.899 4.120 0.000 0.000 0.295 311 V C 0.475 176.599 176.094 0.050 0.000 1.035 311 V CA 0.011 62.333 62.300 0.036 0.000 0.896 311 V CB 1.239 33.060 31.823 -0.004 0.000 0.986 311 V HN 1.529 nan 8.190 nan 0.000 0.447 312 A N 3.923 126.726 122.820 -0.029 0.000 2.401 312 A HA 0.933 5.254 4.320 0.000 0.000 0.310 312 A C -1.131 176.297 177.584 -0.259 0.000 1.075 312 A CA -0.627 51.246 52.037 -0.273 0.000 0.746 312 A CB 2.042 20.810 19.000 -0.386 0.000 1.277 312 A HN 0.703 nan 8.150 nan 0.000 0.425 313 V N 3.692 123.386 119.914 -0.366 0.000 2.569 313 V HA 0.508 4.628 4.120 0.000 0.000 0.301 313 V C -2.427 173.492 176.094 -0.291 0.000 1.044 313 V CA -1.201 60.939 62.300 -0.267 0.000 0.874 313 V CB 2.066 33.730 31.823 -0.266 0.000 1.002 313 V HN 0.883 nan 8.190 nan 0.000 0.424 314 P HA 0.626 nan 4.420 nan 0.000 0.282 314 P C -1.153 176.305 177.300 0.265 0.000 1.259 314 P CA -0.350 62.801 63.100 0.084 0.000 0.826 314 P CB 1.545 33.282 31.700 0.061 0.000 1.064 315 F N -2.134 117.776 119.950 -0.066 0.000 2.741 315 F HA 0.732 5.259 4.527 0.000 0.000 0.311 315 F C -1.078 174.675 175.800 -0.079 0.000 1.149 315 F CA -1.538 56.407 58.000 -0.091 0.000 0.930 315 F CB 1.532 40.444 39.000 -0.147 0.000 1.312 315 F HN 0.132 nan 8.300 nan 0.000 0.450 316 K N 1.607 121.931 120.400 -0.127 0.000 2.156 316 K HA 0.454 4.774 4.320 0.000 0.000 0.250 316 K C -1.375 175.001 176.600 -0.373 0.000 0.955 316 K CA -0.660 55.487 56.287 -0.234 0.000 0.855 316 K CB 1.721 34.164 32.500 -0.096 0.000 1.101 316 K HN 0.586 nan 8.250 nan 0.000 0.434 317 K N 3.778 123.956 120.400 -0.369 0.000 2.478 317 K HA 0.315 4.636 4.320 0.000 0.000 0.236 317 K C -1.605 174.855 176.600 -0.233 0.000 1.021 317 K CA -0.557 55.510 56.287 -0.367 0.000 1.010 317 K CB 0.510 32.738 32.500 -0.453 0.000 1.331 317 K HN 0.485 nan 8.250 nan 0.000 0.470 318 V N 2.256 122.010 119.914 -0.265 0.000 2.630 318 V HA 0.445 4.566 4.120 0.000 0.000 0.305 318 V C 0.253 176.171 176.094 -0.293 0.000 1.046 318 V CA -0.829 61.334 62.300 -0.228 0.000 0.934 318 V CB 1.878 33.574 31.823 -0.212 0.000 1.003 318 V HN 0.574 nan 8.190 nan 0.000 0.451 319 T N 4.222 118.711 114.554 -0.107 0.000 3.029 319 T HA 0.424 4.774 4.350 0.000 0.000 0.346 319 T C -0.043 174.754 174.700 0.161 0.000 1.211 319 T CA 0.000 62.078 62.100 -0.037 0.000 1.009 319 T CB -0.472 68.395 68.868 -0.002 0.000 1.084 319 T HN 0.426 nan 8.240 nan 0.000 0.536 320 F N 3.313 123.257 119.950 -0.011 0.000 2.662 320 F HA 0.201 4.729 4.527 0.000 0.000 0.343 320 F C 1.921 177.720 175.800 -0.001 0.000 1.302 320 F CA -0.571 57.426 58.000 -0.005 0.000 1.142 320 F CB -0.557 38.442 39.000 -0.001 0.000 1.524 320 F HN 0.885 nan 8.300 nan 0.000 0.668 321 G N 3.333 112.241 108.800 0.180 0.000 3.523 321 G HA2 -0.530 3.430 3.960 0.000 0.000 0.361 321 G HA3 -0.530 3.430 3.960 0.000 0.000 0.361 321 G C 1.298 176.245 174.900 0.077 0.000 1.349 321 G CA 1.447 46.605 45.100 0.096 0.000 1.173 321 G HN 0.594 nan 8.290 nan 0.000 0.709 322 K N 0.177 120.624 120.400 0.079 0.000 1.992 322 K HA 0.265 4.585 4.320 0.000 0.000 0.225 322 K C 1.423 178.053 176.600 0.050 0.000 1.020 322 K CA 1.796 58.118 56.287 0.058 0.000 1.042 322 K CB -1.363 31.172 32.500 0.057 0.000 0.772 322 K HN 0.544 nan 8.250 nan 0.000 0.444 323 T N 1.303 115.889 114.554 0.054 0.000 2.849 323 T HA 0.229 4.579 4.350 0.000 0.000 0.284 323 T C -0.717 173.982 174.700 -0.000 0.000 1.004 323 T CA -0.545 61.569 62.100 0.024 0.000 1.021 323 T CB 0.863 69.745 68.868 0.024 0.000 1.013 323 T HN 0.456 nan 8.240 nan 0.000 0.527 324 E N 0.602 120.770 120.200 -0.054 0.000 2.518 324 E HA 0.346 4.697 4.350 0.000 0.000 0.240 324 E C -0.633 175.863 176.600 -0.173 0.000 0.996 324 E CA -0.815 55.506 56.400 -0.131 0.000 0.768 324 E CB 0.248 29.889 29.700 -0.099 0.000 1.329 324 E HN 0.673 nan 8.360 nan 0.000 0.408 325 E N 2.047 122.100 120.200 -0.245 0.000 2.267 325 E HA 0.440 4.790 4.350 0.000 0.000 0.258 325 E C -0.368 176.088 176.600 -0.240 0.000 1.074 325 E CA -1.157 55.126 56.400 -0.195 0.000 0.915 325 E CB 0.722 30.340 29.700 -0.138 0.000 1.186 325 E HN 0.193 nan 8.360 nan 0.000 0.439 326 N N 1.277 119.893 118.700 -0.139 0.000 2.422 326 N HA 0.185 4.925 4.740 0.000 0.000 0.264 326 N C -0.552 174.929 175.510 -0.048 0.000 1.063 326 N CA -0.232 52.764 53.050 -0.090 0.000 0.959 326 N CB 0.797 39.372 38.487 0.148 0.000 1.087 326 N HN 0.357 nan 8.380 nan 0.000 0.483 327 I N 2.308 122.829 120.570 -0.082 0.000 2.385 327 I HA 0.358 4.528 4.170 0.000 0.000 0.294 327 I C 1.114 177.252 176.117 0.036 0.000 0.988 327 I CA -0.947 60.326 61.300 -0.045 0.000 1.265 327 I CB 0.762 38.720 38.000 -0.070 0.000 1.388 327 I HN 0.404 nan 8.210 nan 0.000 0.480 328 I N 5.400 125.984 120.570 0.023 0.000 2.938 328 I HA 0.138 4.309 4.170 0.000 0.000 0.285 328 I C -0.743 175.397 176.117 0.038 0.000 1.182 328 I CA -0.081 61.240 61.300 0.035 0.000 1.388 328 I CB 0.693 38.684 38.000 -0.015 0.000 1.390 328 I HN 0.283 nan 8.210 nan 0.000 0.600 329 L N 6.375 127.627 121.223 0.048 0.000 2.342 329 L HA 0.370 4.710 4.340 0.000 0.000 0.271 329 L C 0.418 177.300 176.870 0.020 0.000 1.008 329 L CA -0.327 54.536 54.840 0.039 0.000 0.818 329 L CB 1.583 43.678 42.059 0.059 0.000 1.296 329 L HN 0.689 nan 8.230 nan 0.000 0.427 330 N N 0.873 119.584 118.700 0.017 0.000 2.294 330 N HA 0.091 4.831 4.740 0.000 0.000 0.186 330 N C -0.234 175.288 175.510 0.020 0.000 1.107 330 N CA 0.276 53.333 53.050 0.011 0.000 0.884 330 N CB 1.622 40.113 38.487 0.006 0.000 1.030 330 N HN 0.607 nan 8.380 nan 0.000 0.482 331 E N 0.265 120.482 120.200 0.029 0.000 2.363 331 E HA 0.307 4.657 4.350 0.000 0.000 0.281 331 E C -1.769 174.860 176.600 0.049 0.000 0.953 331 E CA -0.639 55.785 56.400 0.041 0.000 0.778 331 E CB 2.213 31.934 29.700 0.036 0.000 1.220 331 E HN -0.130 nan 8.360 nan 0.000 0.431 332 V N 1.952 121.907 119.914 0.067 0.000 2.808 332 V HA 0.804 4.924 4.120 0.000 0.000 0.308 332 V C -0.445 175.710 176.094 0.102 0.000 1.099 332 V CA -0.653 61.691 62.300 0.072 0.000 0.920 332 V CB 1.217 33.083 31.823 0.072 0.000 1.014 332 V HN 0.735 nan 8.190 nan 0.000 0.425 333 I N 0.825 121.449 120.570 0.090 0.000 3.264 333 I HA 0.768 4.938 4.170 0.000 0.000 0.315 333 I C 0.458 176.644 176.117 0.115 0.000 1.154 333 I CA -0.763 60.605 61.300 0.113 0.000 0.962 333 I CB 2.169 40.204 38.000 0.058 0.000 1.265 333 I HN 0.931 nan 8.210 nan 0.000 0.463 334 S N 1.619 117.404 115.700 0.142 0.000 3.074 334 S HA 0.258 4.728 4.470 0.000 0.000 0.359 334 S C 0.817 175.459 174.600 0.070 0.000 1.207 334 S CA 0.436 58.716 58.200 0.133 0.000 1.061 334 S CB -1.001 62.264 63.200 0.107 0.000 0.769 334 S HN 2.275 nan 8.310 nan 0.000 0.512 335 G N 2.957 111.792 108.800 0.059 0.000 2.288 335 G HA2 -0.152 3.808 3.960 0.000 0.000 0.205 335 G HA3 -0.152 3.808 3.960 0.000 0.000 0.205 335 G C -0.482 174.425 174.900 0.012 0.000 1.071 335 G CA -0.306 44.811 45.100 0.028 0.000 0.788 335 G HN 0.849 nan 8.290 nan 0.000 0.491 336 N N 0.068 118.772 118.700 0.006 0.000 2.265 336 N HA 0.599 5.339 4.740 0.000 0.000 0.300 336 N C -0.274 175.209 175.510 -0.046 0.000 1.148 336 N CA -0.604 52.441 53.050 -0.008 0.000 0.772 336 N CB 1.781 40.277 38.487 0.014 0.000 1.434 336 N HN 0.315 nan 8.380 nan 0.000 0.481 342 F N 0.382 120.308 119.950 -0.040 0.000 2.574 342 F HA 0.545 5.072 4.527 0.000 0.000 0.313 342 F C 0.156 175.950 175.800 -0.009 0.000 1.130 342 F CA -0.143 57.846 58.000 -0.019 0.000 0.936 342 F CB 2.666 41.672 39.000 0.011 0.000 1.219 342 F HN 0.546 nan 8.300 nan 0.000 0.445 343 E N 5.277 125.575 120.200 0.162 0.000 2.255 343 E HA 0.367 4.717 4.350 0.000 0.000 0.245 343 E C -1.060 175.595 176.600 0.093 0.000 0.909 343 E CA -0.533 55.923 56.400 0.093 0.000 0.747 343 E CB 1.692 31.410 29.700 0.030 0.000 1.215 343 E HN 0.545 nan 8.360 nan 0.000 0.424 344 L N 0.267 121.547 121.223 0.094 0.000 2.399 344 L HA 0.420 4.760 4.340 0.000 0.000 0.266 344 L C 0.739 177.633 176.870 0.040 0.000 1.114 344 L CA -0.712 54.165 54.840 0.062 0.000 0.804 344 L CB 0.532 42.624 42.059 0.054 0.000 1.146 344 L HN 0.399 nan 8.230 nan 0.000 0.451 345 E N 0.439 120.656 120.200 0.028 0.000 2.354 345 E HA 0.354 4.704 4.350 0.000 0.000 0.260 345 E C -0.915 175.699 176.600 0.023 0.000 1.405 345 E CA -0.272 56.141 56.400 0.022 0.000 1.728 345 E CB 0.187 29.897 29.700 0.017 0.000 1.471 345 E HN 0.679 nan 8.360 nan 0.000 0.441 346 E N 1.071 121.285 120.200 0.024 0.000 3.745 346 E HA 0.107 4.457 4.350 0.000 0.000 0.349 346 E C -1.750 174.861 176.600 0.018 0.000 1.106 346 E CA -0.466 55.946 56.400 0.019 0.000 0.879 346 E CB 0.568 30.279 29.700 0.019 0.000 1.186 346 E HN 0.115 nan 8.360 nan 0.000 0.519 347 K N 1.250 121.657 120.400 0.011 0.000 2.295 347 K HA 0.584 4.904 4.320 0.000 0.000 0.270 347 K C 0.216 176.818 176.600 0.004 0.000 1.011 347 K CA -0.034 56.254 56.287 0.002 0.000 0.953 347 K CB 0.707 33.200 32.500 -0.012 0.000 0.956 347 K HN 0.390 nan 8.250 nan 0.000 0.477 348 V N -1.158 118.754 119.914 -0.002 0.000 3.105 348 V HA 0.656 4.777 4.120 0.000 0.000 0.311 348 V C -1.305 174.781 176.094 -0.013 0.000 1.287 348 V CA -1.240 61.063 62.300 0.005 0.000 1.066 348 V CB 1.402 33.238 31.823 0.021 0.000 1.105 348 V HN 0.391 nan 8.190 nan 0.000 0.462 349 L N 1.262 122.488 121.223 0.005 0.000 2.346 349 L HA 1.065 5.405 4.340 0.000 0.000 0.274 349 L C 0.193 177.093 176.870 0.049 0.000 1.007 349 L CA 0.481 55.322 54.840 0.001 0.000 0.818 349 L CB 1.310 43.377 42.059 0.013 0.000 1.284 349 L HN 1.397 nan 8.230 nan 0.000 0.424 350 A N 1.997 124.861 122.820 0.073 0.000 2.438 350 A HA 0.800 5.120 4.320 0.000 0.000 0.301 350 A C -1.810 175.930 177.584 0.259 0.000 1.101 350 A CA -0.491 51.657 52.037 0.185 0.000 0.621 350 A CB 1.499 20.667 19.000 0.280 0.000 1.350 350 A HN 0.695 nan 8.150 nan 0.000 0.496 351 E N -0.125 120.268 120.200 0.322 0.000 2.352 351 E HA 0.541 4.892 4.350 0.000 0.000 0.280 351 E C -0.880 175.842 176.600 0.204 0.000 0.930 351 E CA -0.936 55.647 56.400 0.305 0.000 0.765 351 E CB 1.558 31.339 29.700 0.135 0.000 1.219 351 E HN 1.246 nan 8.360 nan 0.000 0.434 352 V N 1.886 121.886 119.914 0.143 0.000 2.800 352 V HA 0.196 4.317 4.120 0.000 0.000 0.299 352 V C 1.385 177.477 176.094 -0.002 0.000 1.151 352 V CA 1.440 63.711 62.300 -0.049 0.000 1.297 352 V CB -0.734 31.075 31.823 -0.024 0.000 0.835 352 V HN 1.185 nan 8.190 nan 0.000 0.484 353 G N 2.889 111.674 108.800 -0.024 0.000 2.376 353 G HA2 -0.184 3.776 3.960 0.000 0.000 0.208 353 G HA3 -0.184 3.776 3.960 0.000 0.000 0.208 353 G C -0.081 174.839 174.900 0.032 0.000 1.032 353 G CA -0.027 45.078 45.100 0.007 0.000 0.641 353 G HN 0.728 nan 8.290 nan 0.000 0.503 354 D N 2.540 122.974 120.400 0.057 0.000 2.493 354 D HA 0.320 4.960 4.640 0.000 0.000 0.240 354 D C 1.209 177.554 176.300 0.074 0.000 1.142 354 D CA 0.323 54.372 54.000 0.082 0.000 0.872 354 D CB 0.418 41.281 40.800 0.106 0.000 1.173 354 D HN 0.714 nan 8.370 nan 0.000 0.467 355 R N 0.490 121.060 120.500 0.116 0.000 2.357 355 R HA 0.528 4.868 4.340 0.000 0.000 0.296 355 R C 0.008 176.397 176.300 0.150 0.000 1.052 355 R CA -0.916 55.255 56.100 0.117 0.000 0.988 355 R CB 0.738 31.131 30.300 0.154 0.000 1.025 355 R HN 0.210 nan 8.270 nan 0.000 0.469 356 V N 0.588 120.543 119.914 0.069 0.000 2.960 356 V HA 0.674 4.794 4.120 0.000 0.000 0.315 356 V C -0.677 175.441 176.094 0.040 0.000 1.087 356 V CA -1.258 61.073 62.300 0.051 0.000 0.982 356 V CB 1.906 33.700 31.823 -0.048 0.000 1.039 356 V HN 0.812 nan 8.190 nan 0.000 0.437 357 L N 4.547 125.805 121.223 0.059 0.000 2.372 357 L HA 0.656 4.996 4.340 0.000 0.000 0.273 357 L C -0.306 176.568 176.870 0.007 0.000 0.989 357 L CA -0.695 54.185 54.840 0.067 0.000 0.841 357 L CB 1.266 43.439 42.059 0.191 0.000 1.225 357 L HN 0.974 nan 8.230 nan 0.000 0.414 358 I N 4.130 124.686 120.570 -0.024 0.000 2.882 358 I HA 0.408 4.578 4.170 0.000 0.000 0.286 358 I C -0.099 176.022 176.117 0.008 0.000 1.139 358 I CA 0.653 61.939 61.300 -0.024 0.000 1.379 358 I CB 1.318 39.336 38.000 0.030 0.000 1.410 358 I HN 0.829 nan 8.210 nan 0.000 0.594 359 T N 5.641 120.220 114.554 0.040 0.000 3.509 359 T HA 0.241 4.591 4.350 0.000 0.000 0.330 359 T C -0.453 174.308 174.700 0.102 0.000 0.851 359 T CA -0.869 61.264 62.100 0.056 0.000 1.057 359 T CB 0.202 69.111 68.868 0.069 0.000 1.023 359 T HN 0.808 nan 8.240 nan 0.000 0.470 360 R N 3.573 124.120 120.500 0.078 0.000 2.446 360 R HA 0.146 4.487 4.340 0.000 0.000 0.325 360 R C 0.427 176.806 176.300 0.132 0.000 0.997 360 R CA -0.320 55.850 56.100 0.117 0.000 1.010 360 R CB 0.361 30.749 30.300 0.146 0.000 0.946 360 R HN 0.649 nan 8.270 nan 0.000 0.422 361 L N 4.406 125.728 121.223 0.165 0.000 2.249 361 L HA -0.037 4.303 4.340 0.000 0.000 0.207 361 L C 1.717 178.642 176.870 0.092 0.000 1.090 361 L CA 1.633 56.561 54.840 0.147 0.000 0.802 361 L CB -0.390 41.810 42.059 0.235 0.000 0.947 361 L HN 0.703 nan 8.230 nan 0.000 0.453 362 D N -0.445 120.002 120.400 0.077 0.000 2.149 362 D HA -0.209 4.432 4.640 0.000 0.000 0.198 362 D C 1.142 177.441 176.300 -0.001 0.000 0.990 362 D CA 0.717 54.738 54.000 0.035 0.000 0.839 362 D CB -0.634 40.177 40.800 0.019 0.000 0.948 362 D HN 0.230 nan 8.370 nan 0.000 0.460 363 L N 0.954 122.163 121.223 -0.025 0.000 2.484 363 L HA 0.049 4.390 4.340 0.000 0.000 0.297 363 L C -1.570 175.283 176.870 -0.029 0.000 1.292 363 L CA -1.222 53.564 54.840 -0.090 0.000 0.827 363 L CB -0.682 41.302 42.059 -0.125 0.000 1.077 363 L HN 0.110 nan 8.230 nan 0.000 0.560 364 P HA 0.005 nan 4.420 nan 0.000 0.268 364 P C -2.098 175.228 177.300 0.044 0.000 1.205 364 P CA -1.249 61.859 63.100 0.013 0.000 0.771 364 P CB 0.144 31.860 31.700 0.026 0.000 0.858 365 P HA -0.122 nan 4.420 nan 0.000 0.222 365 P C 0.535 177.864 177.300 0.049 0.000 1.142 365 P CA 1.515 64.640 63.100 0.042 0.000 0.788 365 P CB -0.347 31.370 31.700 0.028 0.000 0.767 366 T N -2.355 112.232 114.554 0.056 0.000 3.326 366 T HA 0.436 4.786 4.350 0.000 0.000 0.274 366 T C -0.356 174.399 174.700 0.092 0.000 1.608 366 T CA -0.508 61.627 62.100 0.057 0.000 1.433 366 T CB -0.643 68.251 68.868 0.043 0.000 1.034 366 T HN -0.080 nan 8.240 nan 0.000 0.694 367 T N 2.414 117.043 114.554 0.124 0.000 3.578 367 T HA 0.277 4.627 4.350 0.000 0.000 0.343 367 T C -0.559 174.276 174.700 0.224 0.000 1.126 367 T CA -1.025 61.187 62.100 0.186 0.000 1.092 367 T CB 1.325 70.365 68.868 0.287 0.000 1.160 367 T HN 0.394 nan 8.240 nan 0.000 0.469 368 L N 3.616 124.973 121.223 0.222 0.000 2.878 368 L HA 0.017 4.357 4.340 0.000 0.000 0.285 368 L C 0.761 177.834 176.870 0.338 0.000 1.090 368 L CA 0.881 55.874 54.840 0.254 0.000 1.030 368 L CB -0.453 41.775 42.059 0.281 0.000 1.431 368 L HN 0.623 nan 8.230 nan 0.000 0.456 369 R N 5.241 125.874 120.500 0.221 0.000 2.721 369 R HA 0.357 4.697 4.340 0.000 0.000 0.296 369 R C -0.415 175.927 176.300 0.070 0.000 1.174 369 R CA -0.317 55.897 56.100 0.190 0.000 1.129 369 R CB 0.027 30.413 30.300 0.144 0.000 1.316 369 R HN 0.525 nan 8.270 nan 0.000 0.571 373 H N -1.717 117.229 119.070 -0.206 0.000 5.390 373 H HA 0.456 5.013 4.556 0.000 0.000 0.781 373 H C -0.882 174.323 175.328 -0.206 0.000 1.981 373 H CA -0.136 55.771 56.048 -0.234 0.000 1.534 373 H CB 0.052 29.585 29.762 -0.381 0.000 4.001 373 H HN 1.808 nan 8.280 nan 0.000 0.559 374 G N 2.821 111.513 108.800 -0.180 0.000 2.619 374 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 374 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 374 G C -0.674 174.172 174.900 -0.089 0.000 1.334 374 G CA -1.184 43.806 45.100 -0.182 0.000 0.934 374 G HN 0.309 nan 8.290 nan 0.000 0.476 375 L N 0.959 122.125 121.223 -0.095 0.000 2.397 375 L HA 0.372 4.712 4.340 0.000 0.000 0.271 375 L C 0.946 177.781 176.870 -0.058 0.000 1.148 375 L CA -0.555 54.252 54.840 -0.055 0.000 0.825 375 L CB 0.638 42.665 42.059 -0.054 0.000 1.117 375 L HN 0.382 nan 8.230 nan 0.000 0.456 376 I N 2.387 122.924 120.570 -0.056 0.000 2.598 376 I HA -0.039 4.131 4.170 0.000 0.000 0.284 376 I C 1.372 177.406 176.117 -0.139 0.000 1.140 376 I CA 0.350 61.583 61.300 -0.113 0.000 1.420 376 I CB 0.802 38.700 38.000 -0.170 0.000 1.387 376 I HN 0.751 nan 8.210 nan 0.000 0.553 377 E N 5.215 125.348 120.200 -0.111 0.000 2.364 377 E HA 0.036 4.387 4.350 0.000 0.000 0.196 377 E C -0.304 176.216 176.600 -0.134 0.000 0.990 377 E CA 0.313 56.671 56.400 -0.071 0.000 0.886 377 E CB 0.643 30.374 29.700 0.052 0.000 0.866 377 E HN 0.769 nan 8.360 nan 0.000 0.493 378 E N -1.369 118.667 120.200 -0.273 0.000 2.369 378 E HA 0.082 4.432 4.350 0.000 0.000 0.279 378 E C -1.392 174.946 176.600 -0.437 0.000 1.179 378 E CA -0.674 55.527 56.400 -0.332 0.000 0.919 378 E CB -0.102 29.551 29.700 -0.078 0.000 1.253 378 E HN -0.126 nan 8.360 nan 0.000 0.421 379 F N 1.123 121.107 119.950 0.057 0.000 2.311 379 F HA 0.483 5.011 4.527 0.000 0.000 0.371 379 F C -0.050 175.774 175.800 0.039 0.000 1.083 379 F CA -0.706 57.325 58.000 0.051 0.000 1.113 379 F CB 1.113 40.136 39.000 0.038 0.000 1.349 379 F HN 0.023 nan 8.300 nan 0.000 0.470 380 K N 4.247 124.743 120.400 0.160 0.000 2.443 380 K HA 0.452 4.772 4.320 0.000 0.000 0.252 380 K C -2.860 173.779 176.600 0.066 0.000 0.933 380 K CA -1.921 54.423 56.287 0.094 0.000 0.792 380 K CB 2.704 35.236 32.500 0.054 0.000 1.185 380 K HN 0.171 nan 8.250 nan 0.000 0.425 381 P HA 0.236 nan 4.420 nan 0.000 0.274 381 P C 1.062 178.349 177.300 -0.022 0.000 1.237 381 P CA -0.436 62.677 63.100 0.022 0.000 0.793 381 P CB 0.916 32.629 31.700 0.021 0.000 0.977 382 I N 0.559 121.097 120.570 -0.055 0.000 2.087 382 I HA -0.372 3.798 4.170 0.000 0.000 0.240 382 I C 2.428 178.494 176.117 -0.085 0.000 1.054 382 I CA 2.060 63.293 61.300 -0.111 0.000 1.311 382 I CB -0.858 37.068 38.000 -0.123 0.000 1.024 382 I HN 0.449 nan 8.210 nan 0.000 0.402 383 K N 0.868 121.239 120.400 -0.050 0.000 2.023 383 K HA -0.296 4.024 4.320 0.000 0.000 0.227 383 K C 1.585 178.171 176.600 -0.023 0.000 1.054 383 K CA 2.493 58.763 56.287 -0.030 0.000 0.977 383 K CB -0.715 31.778 32.500 -0.012 0.000 0.733 383 K HN 0.314 nan 8.250 nan 0.000 0.451 384 D N 0.706 121.099 120.400 -0.012 0.000 2.362 384 D HA -0.155 4.486 4.640 0.000 0.000 0.215 384 D C 1.591 177.887 176.300 -0.008 0.000 0.978 384 D CA 0.906 54.905 54.000 -0.002 0.000 0.921 384 D CB -0.206 40.599 40.800 0.009 0.000 0.895 384 D HN 0.252 nan 8.370 nan 0.000 0.494 385 L N -0.052 121.153 121.223 -0.030 0.000 2.313 385 L HA -0.012 4.328 4.340 0.000 0.000 0.214 385 L C -0.002 176.857 176.870 -0.019 0.000 1.119 385 L CA 0.117 54.940 54.840 -0.030 0.000 0.809 385 L CB -0.397 41.601 42.059 -0.102 0.000 0.933 385 L HN 0.019 nan 8.230 nan 0.000 0.449 386 N N 1.350 120.037 118.700 -0.022 0.000 2.641 386 N HA -0.172 4.568 4.740 0.000 0.000 0.267 386 N C -0.452 175.047 175.510 -0.018 0.000 1.087 386 N CA 0.718 53.764 53.050 -0.006 0.000 0.731 386 N CB -1.501 36.992 38.487 0.010 0.000 0.886 386 N HN 0.302 nan 8.380 nan 0.000 0.547 387 I N 0.768 121.314 120.570 -0.040 0.000 2.474 387 I HA 0.106 4.276 4.170 0.000 0.000 0.287 387 I C 0.762 176.849 176.117 -0.050 0.000 1.048 387 I CA 0.022 61.294 61.300 -0.046 0.000 1.383 387 I CB 0.731 38.679 38.000 -0.086 0.000 1.412 387 I HN -0.104 nan 8.210 nan 0.000 0.531 388 K N 6.410 126.778 120.400 -0.053 0.000 2.413 388 K HA 0.216 4.536 4.320 0.000 0.000 0.257 388 K C 0.320 176.874 176.600 -0.076 0.000 0.946 388 K CA -0.705 55.535 56.287 -0.078 0.000 0.823 388 K CB 2.348 34.813 32.500 -0.057 0.000 1.109 388 K HN 0.482 nan 8.250 nan 0.000 0.427 389 K N 1.913 122.246 120.400 -0.111 0.000 2.211 389 K HA -0.180 4.140 4.320 0.000 0.000 0.204 389 K C 0.134 176.699 176.600 -0.058 0.000 1.047 389 K CA 1.332 57.566 56.287 -0.088 0.000 0.935 389 K CB 0.126 32.555 32.500 -0.118 0.000 0.728 389 K HN 0.772 nan 8.250 nan 0.000 0.452 390 E N 0.509 120.674 120.200 -0.058 0.000 2.210 390 E HA -0.191 4.160 4.350 0.000 0.000 0.201 390 E C -1.567 175.018 176.600 -0.024 0.000 1.339 390 E CA 0.087 56.483 56.400 -0.006 0.000 0.699 390 E CB -0.965 28.781 29.700 0.077 0.000 1.126 390 E HN 0.081 nan 8.360 nan 0.000 0.355 391 V N 3.479 123.357 119.914 -0.060 0.000 2.439 391 V HA 0.428 4.548 4.120 0.000 0.000 0.282 391 V C 0.559 176.629 176.094 -0.039 0.000 1.039 391 V CA -0.374 61.897 62.300 -0.048 0.000 0.913 391 V CB 1.406 33.192 31.823 -0.061 0.000 0.983 391 V HN 0.348 nan 8.190 nan 0.000 0.460 392 L N 4.305 125.514 121.223 -0.024 0.000 2.329 392 L HA 0.841 5.181 4.340 0.000 0.000 0.279 392 L C -0.471 176.391 176.870 -0.013 0.000 1.014 392 L CA -0.691 54.138 54.840 -0.018 0.000 0.814 392 L CB 1.574 43.624 42.059 -0.015 0.000 1.257 392 L HN 0.615 nan 8.230 nan 0.000 0.424 393 R N 1.823 122.319 120.500 -0.007 0.000 2.867 393 R HA 0.503 4.843 4.340 0.000 0.000 0.268 393 R C -1.392 174.909 176.300 0.003 0.000 1.014 393 R CA -0.591 55.508 56.100 -0.003 0.000 0.946 393 R CB 2.182 32.481 30.300 -0.001 0.000 1.208 393 R HN 0.884 nan 8.270 nan 0.000 0.477 394 E N 1.405 121.606 120.200 0.003 0.000 2.266 394 E HA 0.478 4.828 4.350 0.000 0.000 0.268 394 E C -1.585 175.019 176.600 0.007 0.000 0.879 394 E CA -0.768 55.635 56.400 0.005 0.000 0.762 394 E CB 2.144 31.844 29.700 -0.000 0.000 1.199 394 E HN 0.797 nan 8.360 nan 0.000 0.422 395 G N 2.829 111.636 108.800 0.011 0.000 2.533 395 G HA2 0.455 4.415 3.960 0.000 0.000 0.304 395 G HA3 0.455 4.415 3.960 0.000 0.000 0.304 395 G C -0.825 174.079 174.900 0.007 0.000 1.263 395 G CA -0.657 44.450 45.100 0.011 0.000 0.964 395 G HN 0.418 nan 8.290 nan 0.000 0.479 396 K N -0.529 119.873 120.400 0.004 0.000 2.098 396 K HA 0.450 4.770 4.320 0.000 0.000 0.244 396 K C -0.388 176.210 176.600 -0.004 0.000 1.014 396 K CA -0.631 55.653 56.287 -0.005 0.000 0.917 396 K CB 2.030 34.526 32.500 -0.006 0.000 1.072 396 K HN 0.131 nan 8.250 nan 0.000 0.477 397 V N 2.764 122.665 119.914 -0.021 0.000 2.412 397 V HA 0.117 4.237 4.120 0.000 0.000 0.270 397 V C -0.266 175.817 176.094 -0.018 0.000 1.169 397 V CA -0.529 61.755 62.300 -0.028 0.000 1.319 397 V CB -0.408 31.363 31.823 -0.087 0.000 1.467 397 V HN 0.594 nan 8.190 nan 0.000 0.535 398 K N 2.560 122.961 120.400 0.001 0.000 2.295 398 K HA 0.458 4.778 4.320 0.000 0.000 0.270 398 K C 0.175 176.784 176.600 0.015 0.000 1.011 398 K CA -0.246 56.044 56.287 0.005 0.000 0.953 398 K CB 1.258 33.764 32.500 0.010 0.000 0.956 398 K HN 0.611 nan 8.250 nan 0.000 0.477 399 I N -0.435 120.142 120.570 0.012 0.000 2.395 399 I HA 0.227 4.398 4.170 0.000 0.000 0.282 399 I C 0.027 176.158 176.117 0.024 0.000 1.107 399 I CA -0.723 60.589 61.300 0.020 0.000 1.210 399 I CB 0.265 38.273 38.000 0.012 0.000 1.456 399 I HN 0.425 nan 8.210 nan 0.000 0.504 400 D N 4.791 125.210 120.400 0.033 0.000 2.380 400 D HA 0.000 4.640 4.640 0.000 0.000 0.254 400 D C 1.374 177.695 176.300 0.035 0.000 1.288 400 D CA -0.127 53.893 54.000 0.034 0.000 1.008 400 D CB 1.095 41.921 40.800 0.043 0.000 1.099 400 D HN 0.626 nan 8.370 nan 0.000 0.537 401 K N 0.076 120.496 120.400 0.034 0.000 2.127 401 K HA -0.146 4.174 4.320 0.000 0.000 0.212 401 K C 1.088 177.707 176.600 0.032 0.000 1.050 401 K CA 1.062 57.367 56.287 0.030 0.000 0.929 401 K CB -1.095 31.424 32.500 0.031 0.000 0.715 401 K HN 0.317 nan 8.250 nan 0.000 0.457 402 G N 1.454 110.281 108.800 0.044 0.000 2.614 402 G HA2 0.006 3.966 3.960 0.000 0.000 0.239 402 G HA3 0.006 3.966 3.960 0.000 0.000 0.239 402 G C 0.703 175.630 174.900 0.045 0.000 1.240 402 G CA -0.150 44.978 45.100 0.046 0.000 0.842 402 G HN 0.429 nan 8.290 nan 0.000 0.584 403 R N -0.150 120.377 120.500 0.044 0.000 2.080 403 R HA -0.035 4.305 4.340 0.000 0.000 0.236 403 R C 0.389 176.733 176.300 0.074 0.000 1.137 403 R CA 1.370 57.501 56.100 0.052 0.000 0.943 403 R CB -0.586 29.744 30.300 0.049 0.000 0.846 403 R HN 0.380 nan 8.270 nan 0.000 0.431 404 T N 0.860 115.468 114.554 0.091 0.000 2.916 404 T HA 0.545 4.895 4.350 0.000 0.000 0.298 404 T C -1.306 173.459 174.700 0.109 0.000 1.031 404 T CA -0.698 61.477 62.100 0.124 0.000 0.993 404 T CB 2.689 71.681 68.868 0.207 0.000 1.045 404 T HN -0.048 nan 8.240 nan 0.000 0.454 405 V N 3.572 123.544 119.914 0.097 0.000 2.777 405 V HA 0.572 4.692 4.120 0.000 0.000 0.306 405 V C -1.263 174.875 176.094 0.072 0.000 1.112 405 V CA -0.891 61.458 62.300 0.082 0.000 0.917 405 V CB 1.858 33.718 31.823 0.062 0.000 1.018 405 V HN 0.761 nan 8.190 nan 0.000 0.426 406 I N 3.313 123.927 120.570 0.073 0.000 2.389 406 I HA 0.560 4.731 4.170 0.000 0.000 0.288 406 I C -0.614 175.526 176.117 0.039 0.000 0.999 406 I CA -0.032 61.304 61.300 0.060 0.000 1.129 406 I CB 1.679 39.728 38.000 0.081 0.000 1.288 406 I HN 0.718 nan 8.210 nan 0.000 0.444 407 D N 4.545 124.960 120.400 0.026 0.000 2.420 407 D HA 0.651 5.291 4.640 0.000 0.000 0.255 407 D C 0.509 176.816 176.300 0.011 0.000 1.185 407 D CA -0.012 53.998 54.000 0.016 0.000 0.904 407 D CB 0.832 41.639 40.800 0.012 0.000 1.102 407 D HN 0.685 nan 8.370 nan 0.000 0.534 408 G N 2.430 111.237 108.800 0.012 0.000 3.465 408 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 408 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 408 G C 0.807 175.714 174.900 0.012 0.000 0.984 408 G CA 0.069 45.175 45.100 0.009 0.000 0.864 408 G HN 0.420 nan 8.290 nan 0.000 0.485 409 L N 1.923 123.157 121.223 0.019 0.000 2.109 409 L HA 0.643 4.983 4.340 0.000 0.000 0.207 409 L C 1.859 178.743 176.870 0.023 0.000 1.086 409 L CA 2.155 57.010 54.840 0.025 0.000 0.760 409 L CB -0.305 41.776 42.059 0.036 0.000 0.910 409 L HN 0.503 nan 8.230 nan 0.000 0.437 410 A N -1.048 121.784 122.820 0.020 0.000 2.282 410 A HA 0.532 4.853 4.320 0.000 0.000 0.319 410 A C -0.473 177.116 177.584 0.008 0.000 1.121 410 A CA -0.513 51.533 52.037 0.016 0.000 0.836 410 A CB 0.369 19.377 19.000 0.012 0.000 1.146 410 A HN 0.311 nan 8.150 nan 0.000 0.494 411 Q N 0.825 120.630 119.800 0.007 0.000 2.274 411 Q HA 0.271 4.611 4.340 0.000 0.000 0.256 411 Q C 0.948 176.944 176.000 -0.006 0.000 0.927 411 Q CA -0.131 55.674 55.803 0.003 0.000 0.939 411 Q CB 1.501 30.243 28.738 0.007 0.000 1.201 411 Q HN 0.847 nan 8.270 nan 0.000 0.426 412 S N 2.992 118.685 115.700 -0.010 0.000 2.409 412 S HA -0.216 4.254 4.470 0.000 0.000 0.237 412 S C 0.593 175.177 174.600 -0.027 0.000 1.060 412 S CA 1.566 59.754 58.200 -0.021 0.000 1.052 412 S CB 0.021 63.209 63.200 -0.019 0.000 0.871 412 S HN 0.503 nan 8.310 nan 0.000 0.465 413 K N 2.091 122.480 120.400 -0.019 0.000 2.989 413 K HA 0.133 4.453 4.320 0.000 0.000 0.264 413 K C 0.920 177.508 176.600 -0.020 0.000 1.228 413 K CA 0.577 56.852 56.287 -0.019 0.000 1.186 413 K CB -0.645 31.849 32.500 -0.010 0.000 1.409 413 K HN 0.489 nan 8.250 nan 0.000 0.271 414 V N -3.312 116.583 119.914 -0.032 0.000 2.305 414 V HA -0.404 3.716 4.120 0.000 0.000 0.118 414 V C 1.555 177.642 176.094 -0.011 0.000 0.453 414 V CA 1.569 63.850 62.300 -0.031 0.000 1.312 414 V CB -2.531 29.273 31.823 -0.032 0.000 1.544 414 V HN 0.540 nan 8.190 nan 0.000 0.972 415 A N 0.237 123.056 122.820 -0.002 0.000 1.948 415 A HA 0.116 4.436 4.320 0.000 0.000 0.220 415 A C 2.669 180.263 177.584 0.016 0.000 1.177 415 A CA 3.178 55.222 52.037 0.012 0.000 0.636 415 A CB -0.961 18.049 19.000 0.017 0.000 0.815 415 A HN 2.270 nan 8.150 nan 0.000 0.449 416 A N -0.366 122.459 122.820 0.009 0.000 2.042 416 A HA -0.239 4.081 4.320 0.000 0.000 0.222 416 A C 1.810 179.405 177.584 0.018 0.000 1.167 416 A CA 2.179 54.225 52.037 0.015 0.000 0.649 416 A CB -0.466 18.537 19.000 0.005 0.000 0.809 416 A HN 0.510 nan 8.150 nan 0.000 0.457 417 E N -0.062 120.144 120.200 0.011 0.000 2.023 417 E HA -0.188 4.162 4.350 0.000 0.000 0.196 417 E C 1.958 178.568 176.600 0.016 0.000 1.003 417 E CA 1.733 58.141 56.400 0.014 0.000 0.809 417 E CB -0.400 29.304 29.700 0.007 0.000 0.755 417 E HN 0.767 nan 8.360 nan 0.000 0.449 418 K N 0.295 120.705 120.400 0.018 0.000 2.228 418 K HA -0.031 4.289 4.320 0.000 0.000 0.202 418 K C 1.057 177.678 176.600 0.035 0.000 1.051 418 K CA 0.110 56.408 56.287 0.019 0.000 0.960 418 K CB 0.002 32.514 32.500 0.021 0.000 0.743 418 K HN 0.045 nan 8.250 nan 0.000 0.458 419 L N 3.736 124.985 121.223 0.044 0.000 2.912 419 L HA 0.109 4.449 4.340 0.000 0.000 0.246 419 L C 0.223 177.122 176.870 0.049 0.000 1.371 419 L CA -0.076 54.800 54.840 0.059 0.000 1.196 419 L CB -0.548 41.543 42.059 0.054 0.000 1.596 419 L HN 0.132 nan 8.230 nan 0.000 0.429 420 I N -2.526 118.067 120.570 0.039 0.000 3.944 420 I HA 0.598 4.768 4.170 0.000 0.000 0.259 420 I C 1.334 177.467 176.117 0.026 0.000 1.337 420 I CA -0.337 60.980 61.300 0.028 0.000 1.104 420 I CB -0.426 37.584 38.000 0.017 0.000 1.465 420 I HN 0.215 nan 8.210 nan 0.000 0.564 421 G N 1.882 110.689 108.800 0.011 0.000 2.458 421 G HA2 -0.228 3.732 3.960 0.000 0.000 0.300 421 G HA3 -0.228 3.732 3.960 0.000 0.000 0.300 421 G C 0.461 175.373 174.900 0.019 0.000 0.870 421 G CA 0.856 45.959 45.100 0.006 0.000 0.987 421 G HN 0.777 nan 8.290 nan 0.000 0.503 422 E N -0.153 120.066 120.200 0.031 0.000 3.349 422 E HA 0.450 4.800 4.350 0.000 0.000 0.412 422 E C 0.773 177.391 176.600 0.030 0.000 0.363 422 E CA -0.072 56.356 56.400 0.047 0.000 2.411 422 E CB 0.515 30.255 29.700 0.066 0.000 2.217 422 E HN 0.623 nan 8.360 nan 0.000 0.453 423 E N -0.424 119.796 120.200 0.034 0.000 2.429 423 E HA 0.533 4.883 4.350 0.000 0.000 0.280 423 E C -0.635 175.990 176.600 0.042 0.000 1.068 423 E CA -0.330 56.086 56.400 0.026 0.000 0.837 423 E CB 2.233 31.945 29.700 0.019 0.000 1.357 423 E HN 0.302 nan 8.360 nan 0.000 0.455 424 I N -1.955 118.648 120.570 0.055 0.000 3.244 424 I HA 0.676 4.847 4.170 0.000 0.000 0.314 424 I C -0.984 175.186 176.117 0.089 0.000 1.342 424 I CA -0.990 60.359 61.300 0.081 0.000 0.925 424 I CB 2.013 40.096 38.000 0.138 0.000 1.321 424 I HN 0.717 nan 8.210 nan 0.000 0.500 425 S N 0.779 116.528 115.700 0.081 0.000 2.643 425 S HA 0.786 5.256 4.470 0.000 0.000 0.266 425 S C -1.071 173.544 174.600 0.026 0.000 1.130 425 S CA -0.928 57.307 58.200 0.057 0.000 0.817 425 S CB 1.793 65.009 63.200 0.027 0.000 1.107 425 S HN 1.028 nan 8.310 nan 0.000 0.471 426 I N -2.115 118.453 120.570 -0.005 0.000 3.145 426 I HA 0.582 4.752 4.170 0.000 0.000 0.313 426 I C 0.525 176.626 176.117 -0.027 0.000 1.122 426 I CA -1.248 60.035 61.300 -0.029 0.000 0.987 426 I CB 1.945 39.902 38.000 -0.072 0.000 1.236 426 I HN 0.803 nan 8.210 nan 0.000 0.453 427 E N 1.910 122.092 120.200 -0.029 0.000 2.515 427 E HA 0.023 4.373 4.350 0.000 0.000 0.201 427 E C 0.795 177.379 176.600 -0.027 0.000 1.071 427 E CA 0.522 56.908 56.400 -0.024 0.000 0.880 427 E CB -0.114 29.572 29.700 -0.022 0.000 0.828 427 E HN 0.843 nan 8.360 nan 0.000 0.540 428 G N 1.798 110.578 108.800 -0.034 0.000 4.403 428 G HA2 0.190 4.150 3.960 0.000 0.000 0.297 428 G HA3 0.190 4.150 3.960 0.000 0.000 0.297 428 G C -0.291 174.593 174.900 -0.027 0.000 1.325 428 G CA -0.635 44.445 45.100 -0.033 0.000 1.378 428 G HN -0.115 nan 8.290 nan 0.000 0.595 429 K N 0.335 120.723 120.400 -0.020 0.000 2.147 429 K HA -0.262 4.059 4.320 0.000 0.000 0.260 429 K C 0.478 177.071 176.600 -0.011 0.000 1.616 429 K CA 1.486 57.764 56.287 -0.014 0.000 0.716 429 K CB -0.833 31.659 32.500 -0.013 0.000 0.803 429 K HN 0.688 nan 8.250 nan 0.000 0.884 430 D N 0.973 121.369 120.400 -0.007 0.000 2.667 430 D HA 0.290 4.931 4.640 0.000 0.000 0.226 430 D C 0.503 176.805 176.300 0.003 0.000 1.137 430 D CA 0.962 54.962 54.000 -0.000 0.000 0.855 430 D CB 0.102 40.903 40.800 0.001 0.000 1.194 430 D HN 0.554 nan 8.370 nan 0.000 0.492 431 I N -0.367 120.213 120.570 0.017 0.000 1.698 431 I HA 0.119 4.289 4.170 0.000 0.000 0.316 431 I C -1.549 174.606 176.117 0.064 0.000 3.024 431 I CA -0.594 60.729 61.300 0.037 0.000 1.026 431 I CB 0.269 38.273 38.000 0.005 0.000 2.404 431 I HN 0.544 nan 8.210 nan 0.000 0.680 432 V N 5.227 125.210 119.914 0.115 0.000 3.232 432 V HA 1.109 5.229 4.120 0.000 0.000 0.303 432 V C -0.691 175.526 176.094 0.205 0.000 1.311 432 V CA 0.655 63.032 62.300 0.128 0.000 1.061 432 V CB 2.088 33.949 31.823 0.064 0.000 1.085 432 V HN 1.422 nan 8.190 nan 0.000 0.447 433 G N 1.780 110.672 108.800 0.154 0.000 2.488 433 G HA2 0.581 4.541 3.960 0.000 0.000 0.301 433 G HA3 0.581 4.541 3.960 0.000 0.000 0.301 433 G C -2.008 172.863 174.900 -0.048 0.000 1.339 433 G CA -0.351 44.756 45.100 0.012 0.000 0.803 433 G HN 1.033 nan 8.290 nan 0.000 0.482 434 K N 0.175 120.474 120.400 -0.169 0.000 2.513 434 K HA 0.479 4.799 4.320 0.000 0.000 0.251 434 K C 0.091 176.614 176.600 -0.128 0.000 0.939 434 K CA -0.972 55.257 56.287 -0.097 0.000 0.793 434 K CB 1.566 34.022 32.500 -0.073 0.000 1.241 434 K HN 0.725 nan 8.250 nan 0.000 0.431 435 I N 2.805 123.344 120.570 -0.052 0.000 2.573 435 I HA 0.029 4.199 4.170 0.000 0.000 0.295 435 I C 0.910 177.002 176.117 -0.041 0.000 1.141 435 I CA -0.121 61.157 61.300 -0.037 0.000 1.364 435 I CB 0.478 38.487 38.000 0.015 0.000 1.447 435 I HN 0.707 nan 8.210 nan 0.000 0.571 436 K N 5.109 125.467 120.400 -0.070 0.000 2.029 436 K HA 0.165 4.485 4.320 0.000 0.000 0.205 436 K C 0.940 177.527 176.600 -0.020 0.000 1.042 436 K CA 0.998 57.254 56.287 -0.052 0.000 0.949 436 K CB 0.112 32.568 32.500 -0.074 0.000 0.740 436 K HN 0.828 nan 8.250 nan 0.000 0.442 437 G N -0.498 108.296 108.800 -0.011 0.000 2.685 437 G HA2 0.510 4.471 3.960 0.000 0.000 0.298 437 G HA3 0.510 4.471 3.960 0.000 0.000 0.298 437 G C -1.176 173.751 174.900 0.045 0.000 1.277 437 G CA -0.361 44.751 45.100 0.019 0.000 0.986 437 G HN 0.317 nan 8.290 nan 0.000 0.487 438 T N -3.175 111.425 114.554 0.077 0.000 2.977 438 T HA 0.501 4.851 4.350 0.000 0.000 0.345 438 T C -0.531 174.276 174.700 0.179 0.000 1.562 438 T CA -0.466 61.695 62.100 0.101 0.000 1.090 438 T CB 1.594 70.499 68.868 0.062 0.000 1.383 438 T HN 0.977 nan 8.240 nan 0.000 0.484 439 F N 2.096 122.052 119.950 0.010 0.000 2.212 439 F HA 0.595 5.122 4.527 0.000 0.000 0.262 439 F C 1.289 177.095 175.800 0.009 0.000 0.906 439 F CA 1.030 59.035 58.000 0.008 0.000 1.127 439 F CB -0.259 38.746 39.000 0.007 0.000 1.178 439 F HN 1.197 nan 8.300 nan 0.000 0.779 440 G N 2.221 110.882 108.800 -0.231 0.000 2.938 440 G HA2 -0.223 3.737 3.960 0.000 0.000 0.324 440 G HA3 -0.223 3.737 3.960 0.000 0.000 0.324 440 G C 1.063 175.694 174.900 -0.448 0.000 0.220 440 G CA 0.865 45.769 45.100 -0.326 0.000 1.222 440 G HN 0.828 nan 8.290 nan 0.000 0.274 441 T N -0.627 113.623 114.554 -0.507 0.000 3.007 441 T HA -0.023 4.327 4.350 0.000 0.000 0.270 441 T C 1.040 175.627 174.700 -0.189 0.000 1.107 441 T CA 1.571 63.456 62.100 -0.359 0.000 1.118 441 T CB -0.096 68.609 68.868 -0.271 0.000 0.889 441 T HN 0.686 nan 8.240 nan 0.000 0.506 442 K N 1.303 121.613 120.400 -0.150 0.000 2.624 442 K HA 0.507 4.827 4.320 0.000 0.000 0.200 442 K C 0.354 176.916 176.600 -0.064 0.000 1.036 442 K CA -0.747 55.488 56.287 -0.086 0.000 1.029 442 K CB 0.589 33.052 32.500 -0.062 0.000 1.317 442 K HN 0.222 nan 8.250 nan 0.000 0.555 443 G N 3.198 111.963 108.800 -0.058 0.000 2.193 443 G HA2 -0.241 3.720 3.960 0.000 0.000 0.232 443 G HA3 -0.241 3.720 3.960 0.000 0.000 0.232 443 G C -0.462 174.424 174.900 -0.023 0.000 0.628 443 G CA 0.127 45.207 45.100 -0.032 0.000 1.056 443 G HN 0.563 nan 8.290 nan 0.000 0.328 444 L N 0.884 122.094 121.223 -0.021 0.000 2.469 444 L HA 0.819 5.160 4.340 0.000 0.000 0.256 444 L C -0.279 176.607 176.870 0.026 0.000 1.006 444 L CA -1.285 53.557 54.840 0.004 0.000 0.832 444 L CB 2.159 44.217 42.059 -0.003 0.000 1.421 444 L HN 0.316 nan 8.230 nan 0.000 0.410 445 L N -0.016 121.237 121.223 0.049 0.000 2.491 445 L HA 0.839 5.179 4.340 0.000 0.000 0.254 445 L C -0.432 176.486 176.870 0.081 0.000 1.048 445 L CA -0.381 54.496 54.840 0.062 0.000 0.855 445 L CB 2.145 44.237 42.059 0.056 0.000 1.466 445 L HN 0.574 nan 8.230 nan 0.000 0.409 446 T N -0.731 113.867 114.554 0.073 0.000 2.916 446 T HA 0.968 5.318 4.350 0.000 0.000 0.305 446 T C -1.306 173.404 174.700 0.016 0.000 1.119 446 T CA 0.333 62.477 62.100 0.074 0.000 1.008 446 T CB 1.745 70.653 68.868 0.067 0.000 1.129 446 T HN 1.131 nan 8.240 nan 0.000 0.480 447 A N 2.376 125.175 122.820 -0.036 0.000 2.593 447 A HA 0.911 5.231 4.320 0.000 0.000 0.304 447 A C -1.372 175.848 177.584 -0.607 0.000 1.233 447 A CA -0.693 51.179 52.037 -0.275 0.000 0.661 447 A CB 1.360 20.179 19.000 -0.301 0.000 1.338 447 A HN 0.950 nan 8.150 nan 0.000 0.495 448 E N -0.462 119.171 120.200 -0.945 0.000 2.392 448 E HA 0.825 5.175 4.350 0.000 0.000 0.269 448 E C -1.658 174.127 176.600 -1.357 0.000 0.924 448 E CA -0.386 55.446 56.400 -0.947 0.000 0.784 448 E CB 1.623 31.114 29.700 -0.348 0.000 1.292 448 E HN 0.586 nan 8.360 nan 0.000 0.447 449 F N -1.086 118.866 119.950 0.003 0.000 2.789 449 F HA 0.401 4.928 4.527 0.000 0.000 0.319 449 F C 0.171 175.971 175.800 0.001 0.000 1.168 449 F CA -1.246 56.755 58.000 0.002 0.000 0.934 449 F CB 1.432 40.433 39.000 0.002 0.000 1.375 449 F HN 0.257 nan 8.300 nan 0.000 0.480 450 S N 0.671 116.503 115.700 0.220 0.000 2.979 450 S HA 0.648 5.118 4.470 0.000 0.000 0.210 450 S C 0.040 174.696 174.600 0.094 0.000 1.364 450 S CA -0.075 58.194 58.200 0.116 0.000 1.208 450 S CB -0.325 62.920 63.200 0.074 0.000 1.167 450 S HN 1.151 nan 8.310 nan 0.000 0.519 451 G N 1.491 110.354 108.800 0.106 0.000 2.353 451 G HA2 0.025 3.985 3.960 0.000 0.000 0.308 451 G HA3 0.025 3.985 3.960 0.000 0.000 0.308 451 G C -1.366 173.554 174.900 0.034 0.000 1.418 451 G CA -1.178 43.953 45.100 0.052 0.000 0.966 451 G HN 0.345 nan 8.290 nan 0.000 0.638 452 N N -0.867 117.833 118.700 -0.000 0.000 2.513 452 N HA 0.340 5.080 4.740 0.000 0.000 0.268 452 N C 0.794 176.245 175.510 -0.099 0.000 1.180 452 N CA 0.003 53.037 53.050 -0.026 0.000 0.948 452 N CB 0.932 39.408 38.487 -0.017 0.000 1.083 452 N HN 0.775 nan 8.380 nan 0.000 0.455 453 V N 0.631 120.442 119.914 -0.170 0.000 2.776 453 V HA 0.258 4.379 4.120 0.000 0.000 0.332 453 V C 0.062 176.059 176.094 -0.163 0.000 1.201 453 V CA -0.776 61.366 62.300 -0.263 0.000 1.401 453 V CB -0.471 31.006 31.823 -0.578 0.000 1.552 453 V HN 0.666 nan 8.190 nan 0.000 0.605 454 E N 2.413 122.554 120.200 -0.097 0.000 3.056 454 E HA -0.186 4.164 4.350 0.000 0.000 0.264 454 E C 0.671 177.233 176.600 -0.063 0.000 0.899 454 E CA 0.443 56.806 56.400 -0.063 0.000 0.966 454 E CB 0.145 29.818 29.700 -0.045 0.000 0.913 454 E HN 0.794 nan 8.360 nan 0.000 0.522 455 N N 2.793 121.467 118.700 -0.044 0.000 2.058 455 N HA -0.260 4.480 4.740 0.000 0.000 0.272 455 N C -0.607 174.881 175.510 -0.037 0.000 1.224 455 N CA 1.092 54.121 53.050 -0.035 0.000 0.826 455 N CB 0.339 38.815 38.487 -0.019 0.000 1.062 455 N HN 0.562 nan 8.380 nan 0.000 0.472 456 R N -0.056 120.424 120.500 -0.033 0.000 3.332 456 R HA -0.176 4.164 4.340 0.000 0.000 0.263 456 R C -1.144 175.131 176.300 -0.041 0.000 1.053 456 R CA 0.782 56.864 56.100 -0.030 0.000 0.705 456 R CB -1.606 28.681 30.300 -0.022 0.000 1.166 456 R HN 0.598 nan 8.270 nan 0.000 0.427 457 D N 1.044 121.409 120.400 -0.058 0.000 3.123 457 D HA 0.131 4.771 4.640 0.000 0.000 0.305 457 D C -0.463 175.797 176.300 -0.067 0.000 1.373 457 D CA -0.543 53.415 54.000 -0.071 0.000 0.889 457 D CB 0.376 41.111 40.800 -0.108 0.000 1.070 457 D HN 0.091 nan 8.370 nan 0.000 0.494 458 K N -0.061 120.313 120.400 -0.043 0.000 2.435 458 K HA -0.128 4.192 4.320 0.000 0.000 0.249 458 K C 0.208 176.789 176.600 -0.032 0.000 1.037 458 K CA 0.612 56.880 56.287 -0.031 0.000 1.129 458 K CB 0.144 32.631 32.500 -0.022 0.000 0.737 458 K HN 0.084 nan 8.250 nan 0.000 0.462 459 V N 1.535 121.439 119.914 -0.017 0.000 2.850 459 V HA 0.671 4.791 4.120 0.000 0.000 0.315 459 V C 0.178 176.276 176.094 0.008 0.000 1.064 459 V CA -0.947 61.351 62.300 -0.002 0.000 0.979 459 V CB 1.604 33.443 31.823 0.027 0.000 1.039 459 V HN 0.630 nan 8.190 nan 0.000 0.452 460 I N 1.589 122.167 120.570 0.013 0.000 2.420 460 I HA 0.577 4.747 4.170 0.000 0.000 0.282 460 I C -0.818 175.310 176.117 0.017 0.000 1.019 460 I CA -0.729 60.577 61.300 0.009 0.000 1.130 460 I CB 1.536 39.536 38.000 -0.001 0.000 1.262 460 I HN 0.616 nan 8.210 nan 0.000 0.454 461 L N 5.648 126.883 121.223 0.020 0.000 2.261 461 L HA 0.474 4.814 4.340 0.000 0.000 0.289 461 L C -0.667 176.208 176.870 0.009 0.000 1.059 461 L CA 0.321 55.176 54.840 0.024 0.000 0.816 461 L CB 0.645 42.724 42.059 0.032 0.000 1.191 461 L HN 0.760 nan 8.230 nan 0.000 0.431 462 N N 4.217 122.919 118.700 0.002 0.000 2.417 462 N HA 0.565 5.305 4.740 0.000 0.000 0.274 462 N C -0.996 174.508 175.510 -0.011 0.000 0.987 462 N CA -0.600 52.441 53.050 -0.014 0.000 0.912 462 N CB 0.817 39.284 38.487 -0.032 0.000 1.177 462 N HN 0.672 nan 8.380 nan 0.000 0.490 463 R N 2.583 123.072 120.500 -0.019 0.000 2.807 463 R HA 0.473 4.813 4.340 0.000 0.000 0.276 463 R C -0.885 175.380 176.300 -0.058 0.000 0.979 463 R CA -0.914 55.171 56.100 -0.026 0.000 0.928 463 R CB 1.587 31.865 30.300 -0.036 0.000 1.191 463 R HN 0.432 nan 8.270 nan 0.000 0.471 464 L N 2.977 124.170 121.223 -0.050 0.000 2.281 464 L HA 0.440 4.780 4.340 0.000 0.000 0.285 464 L C 0.317 176.977 176.870 -0.350 0.000 1.074 464 L CA -0.278 54.518 54.840 -0.072 0.000 0.817 464 L CB 0.842 42.944 42.059 0.072 0.000 1.168 464 L HN 0.394 nan 8.230 nan 0.000 0.434 465 R N 2.283 122.542 120.500 -0.401 0.000 3.084 465 R HA 0.515 4.856 4.340 0.000 0.000 0.234 465 R C -0.316 175.600 176.300 -0.640 0.000 1.433 465 R CA -0.800 54.847 56.100 -0.754 0.000 1.053 465 R CB 0.769 30.758 30.300 -0.518 0.000 1.449 465 R HN 0.530 nan 8.270 nan 0.000 0.505 466 R N 1.106 121.179 120.500 -0.712 0.000 3.144 466 R HA -0.114 4.226 4.340 0.000 0.000 0.255 466 R C -1.528 174.620 176.300 -0.254 0.000 0.949 466 R CA 0.547 56.424 56.100 -0.371 0.000 0.649 466 R CB -1.551 28.633 30.300 -0.194 0.000 1.229 466 R HN 0.415 nan 8.270 nan 0.000 0.440 467 W N 1.233 122.534 121.300 0.002 0.000 2.112 467 W HA 0.602 5.262 4.660 0.000 0.000 0.349 467 W C 1.105 177.621 176.519 -0.005 0.000 1.289 467 W CA 0.922 58.267 57.345 0.001 0.000 1.256 467 W CB 0.331 29.794 29.460 0.004 0.000 1.148 467 W HN 0.650 nan 8.180 nan 0.000 0.590 468 G N 0.000 108.944 108.800 0.240 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 45.176 45.100 0.126 0.000 0.502 468 G HN 0.000 nan 8.290 nan 0.000 0.925