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 4atj_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQLTPTFYDN ScPNVSNIVR DTIVNELRSD PRIAASILRL HFEDcFVNGc DATA SEQUENCE DASILLDNTT SFRTEKDAFG NANSARGFPV IDRMKAAVES AcPRTVScAD DATA SEQUENCE LLTIAAQQSV TLAGGPSWRV PLGRRDSLQA FLDLANANLP APFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRF IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DFDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNSNS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.281 176.300 -0.032 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 Q N 3.401 123.188 119.800 -0.021 0.000 2.267 1 Q HA 0.550 4.888 4.340 -0.002 0.000 0.255 1 Q C -0.860 175.113 176.000 -0.044 0.000 0.923 1 Q CA -0.417 55.369 55.803 -0.028 0.000 0.925 1 Q CB 1.340 30.072 28.738 -0.011 0.000 1.195 1 Q HN 0.651 nan 8.270 nan 0.000 0.417 2 L N 1.860 123.043 121.223 -0.067 0.000 2.461 2 L HA 0.189 4.527 4.340 -0.002 0.000 0.272 2 L C 0.466 177.312 176.870 -0.041 0.000 1.197 2 L CA 0.353 55.132 54.840 -0.101 0.000 0.836 2 L CB 0.623 42.626 42.059 -0.093 0.000 1.105 2 L HN 0.565 nan 8.230 nan 0.000 0.477 3 T N 2.344 116.880 114.554 -0.029 0.000 2.952 3 T HA 0.403 4.751 4.350 -0.002 0.000 0.305 3 T C -2.103 172.623 174.700 0.042 0.000 1.064 3 T CA -1.549 60.568 62.100 0.028 0.000 1.008 3 T CB 1.992 70.898 68.868 0.065 0.000 1.078 3 T HN 0.360 nan 8.240 nan 0.000 0.459 4 P HA 0.022 nan 4.420 nan 0.000 0.230 4 P C 1.064 178.399 177.300 0.058 0.000 1.158 4 P CA 0.831 63.960 63.100 0.049 0.000 0.769 4 P CB -0.221 31.508 31.700 0.049 0.000 0.807 5 T N -6.117 108.470 114.554 0.056 0.000 3.086 5 T HA 0.088 4.437 4.350 -0.002 0.000 0.250 5 T C 1.373 176.082 174.700 0.014 0.000 1.074 5 T CA -0.434 61.688 62.100 0.036 0.000 0.988 5 T CB -1.085 67.793 68.868 0.016 0.000 0.988 5 T HN -0.201 nan 8.240 nan 0.000 0.530 6 F N 2.428 122.277 119.950 -0.168 0.000 2.085 6 F HA -0.162 4.363 4.527 -0.003 0.000 0.299 6 F C 1.162 176.739 175.800 -0.372 0.000 1.096 6 F CA 1.436 59.232 58.000 -0.341 0.000 1.227 6 F CB -0.311 38.343 39.000 -0.577 0.000 0.983 6 F HN 0.259 nan 8.300 nan 0.000 0.482 7 Y N -0.505 119.821 120.300 0.043 0.000 2.493 7 Y HA 0.114 4.663 4.550 -0.002 0.000 0.275 7 Y C 1.645 177.513 175.900 -0.054 0.000 1.183 7 Y CA -0.345 57.730 58.100 -0.042 0.000 1.258 7 Y CB -0.836 37.650 38.460 0.044 0.000 1.108 7 Y HN -0.012 nan 8.280 nan 0.000 0.521 8 D N 0.041 120.467 120.400 0.044 0.000 2.221 8 D HA -0.168 4.471 4.640 -0.002 0.000 0.204 8 D C 1.510 177.810 176.300 -0.000 0.000 0.982 8 D CA 1.253 55.266 54.000 0.023 0.000 0.857 8 D CB 0.124 40.924 40.800 0.001 0.000 0.934 8 D HN 0.361 nan 8.370 nan 0.000 0.475 9 N N -0.857 117.825 118.700 -0.031 0.000 2.482 9 N HA -0.025 4.714 4.740 -0.002 0.000 0.179 9 N C 1.659 177.156 175.510 -0.022 0.000 1.039 9 N CA 0.618 53.647 53.050 -0.036 0.000 0.884 9 N CB 0.290 38.739 38.487 -0.063 0.000 1.113 9 N HN 0.106 nan 8.380 nan 0.000 0.440 10 S N -1.048 114.641 115.700 -0.017 0.000 2.496 10 S HA 0.075 4.543 4.470 -0.002 0.000 0.224 10 S C 1.160 175.785 174.600 0.042 0.000 0.996 10 S CA -0.116 58.091 58.200 0.012 0.000 0.927 10 S CB 0.045 63.255 63.200 0.016 0.000 0.774 10 S HN 0.292 nan 8.310 nan 0.000 0.524 11 c N 2.514 121.152 118.600 0.064 0.000 2.890 11 c HA 0.393 4.961 4.570 -0.002 0.000 0.264 11 c C -2.209 171.899 174.090 0.030 0.000 0.934 11 c CA -1.004 55.336 56.329 0.019 0.000 1.016 11 c CB 0.647 43.130 42.510 -0.045 0.000 1.704 11 c HN 0.308 nan 8.230 nan 0.000 0.671 12 P HA -0.068 nan 4.420 nan 0.000 0.226 12 P C 0.606 177.907 177.300 0.002 0.000 1.146 12 P CA 1.493 64.605 63.100 0.020 0.000 0.773 12 P CB 0.110 31.815 31.700 0.008 0.000 0.772 13 N N -1.313 117.378 118.700 -0.015 0.000 2.204 13 N HA 0.018 4.757 4.740 -0.002 0.000 0.219 13 N C 1.309 176.790 175.510 -0.047 0.000 1.151 13 N CA -0.134 52.899 53.050 -0.028 0.000 0.867 13 N CB -0.222 38.249 38.487 -0.027 0.000 1.043 13 N HN -0.238 nan 8.380 nan 0.000 0.516 14 V N -0.687 119.188 119.914 -0.065 0.000 2.392 14 V HA -0.226 3.893 4.120 -0.002 0.000 0.249 14 V C 2.079 178.121 176.094 -0.088 0.000 1.059 14 V CA 2.122 64.359 62.300 -0.104 0.000 1.051 14 V CB -0.573 31.136 31.823 -0.190 0.000 0.658 14 V HN 0.378 nan 8.190 nan 0.000 0.455 15 S N 0.323 115.982 115.700 -0.068 0.000 2.353 15 S HA -0.221 4.248 4.470 -0.002 0.000 0.222 15 S C 1.808 176.365 174.600 -0.072 0.000 1.035 15 S CA 2.062 60.217 58.200 -0.075 0.000 1.025 15 S CB -0.543 62.618 63.200 -0.065 0.000 0.902 15 S HN 0.804 nan 8.310 nan 0.000 0.440 16 N N 1.123 119.789 118.700 -0.056 0.000 2.166 16 N HA 0.000 4.739 4.740 -0.002 0.000 0.186 16 N C 1.772 177.253 175.510 -0.048 0.000 1.019 16 N CA 1.101 54.122 53.050 -0.048 0.000 0.856 16 N CB -0.460 38.005 38.487 -0.037 0.000 0.993 16 N HN 0.444 nan 8.380 nan 0.000 0.426 17 I N 0.527 121.066 120.570 -0.052 0.000 2.179 17 I HA -0.208 3.960 4.170 -0.002 0.000 0.242 17 I C 2.175 178.260 176.117 -0.053 0.000 1.088 17 I CA 0.715 61.986 61.300 -0.049 0.000 1.357 17 I CB -0.221 37.747 38.000 -0.055 0.000 1.051 17 I HN -0.108 nan 8.210 nan 0.000 0.409 18 V N 0.718 120.592 119.914 -0.066 0.000 2.287 18 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 18 V C 2.669 178.725 176.094 -0.063 0.000 1.053 18 V CA 1.872 64.130 62.300 -0.070 0.000 1.027 18 V CB -0.737 31.033 31.823 -0.089 0.000 0.646 18 V HN 0.396 nan 8.190 nan 0.000 0.447 19 R N -0.149 120.312 120.500 -0.066 0.000 2.083 19 R HA -0.200 4.138 4.340 -0.002 0.000 0.237 19 R C 2.110 178.384 176.300 -0.042 0.000 1.137 19 R CA 2.189 58.254 56.100 -0.058 0.000 0.951 19 R CB -0.570 29.694 30.300 -0.059 0.000 0.851 19 R HN 0.534 nan 8.270 nan 0.000 0.434 20 D N -0.545 119.833 120.400 -0.037 0.000 2.123 20 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 20 D C 1.768 178.053 176.300 -0.026 0.000 0.992 20 D CA 1.681 55.664 54.000 -0.028 0.000 0.833 20 D CB -0.435 40.350 40.800 -0.026 0.000 0.954 20 D HN 0.258 nan 8.370 nan 0.000 0.455 21 T N 0.946 115.482 114.554 -0.030 0.000 2.708 21 T HA -0.092 4.256 4.350 -0.002 0.000 0.266 21 T C 2.233 176.918 174.700 -0.025 0.000 1.037 21 T CA 0.699 62.783 62.100 -0.026 0.000 1.146 21 T CB -0.227 68.623 68.868 -0.029 0.000 0.865 21 T HN 0.162 nan 8.240 nan 0.000 0.435 22 I N 0.689 121.241 120.570 -0.030 0.000 2.252 22 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 22 I C 2.474 178.579 176.117 -0.019 0.000 1.102 22 I CA 0.777 62.060 61.300 -0.027 0.000 1.385 22 I CB -0.468 37.512 38.000 -0.033 0.000 1.064 22 I HN 0.073 nan 8.210 nan 0.000 0.414 23 V N 1.348 121.251 119.914 -0.018 0.000 2.332 23 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 23 V C 2.198 178.287 176.094 -0.008 0.000 1.055 23 V CA 1.971 64.265 62.300 -0.010 0.000 1.038 23 V CB -0.798 31.017 31.823 -0.012 0.000 0.651 23 V HN 0.471 nan 8.190 nan 0.000 0.450 24 N N -0.137 118.557 118.700 -0.010 0.000 2.142 24 N HA -0.161 4.577 4.740 -0.002 0.000 0.186 24 N C 1.940 177.446 175.510 -0.007 0.000 1.023 24 N CA 1.453 54.499 53.050 -0.008 0.000 0.852 24 N CB -0.234 38.248 38.487 -0.009 0.000 0.998 24 N HN 0.566 nan 8.380 nan 0.000 0.424 25 E N 1.167 121.360 120.200 -0.010 0.000 2.106 25 E HA 0.011 4.360 4.350 -0.002 0.000 0.192 25 E C 2.025 178.619 176.600 -0.009 0.000 0.984 25 E CA 0.495 56.889 56.400 -0.011 0.000 0.806 25 E CB -0.292 29.398 29.700 -0.017 0.000 0.750 25 E HN 0.259 nan 8.360 nan 0.000 0.458 26 L N 0.009 121.228 121.223 -0.007 0.000 2.129 26 L HA -0.226 4.112 4.340 -0.002 0.000 0.212 26 L C 2.475 179.347 176.870 0.003 0.000 1.087 26 L CA 1.350 56.189 54.840 -0.001 0.000 0.757 26 L CB -0.227 41.836 42.059 0.006 0.000 0.896 26 L HN 0.120 nan 8.230 nan 0.000 0.434 27 R N -0.503 119.998 120.500 0.002 0.000 2.081 27 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 27 R C 2.447 178.749 176.300 0.004 0.000 1.131 27 R CA 1.828 57.931 56.100 0.004 0.000 0.960 27 R CB -0.278 30.023 30.300 0.003 0.000 0.856 27 R HN 0.463 nan 8.270 nan 0.000 0.436 28 S N -1.149 114.551 115.700 0.001 0.000 2.483 28 S HA 0.030 4.499 4.470 -0.002 0.000 0.221 28 S C 0.308 174.907 174.600 -0.001 0.000 1.030 28 S CA -0.052 58.148 58.200 0.001 0.000 0.925 28 S CB 0.474 63.674 63.200 -0.000 0.000 0.795 28 S HN 0.053 nan 8.310 nan 0.000 0.511 29 D N 1.870 122.267 120.400 -0.005 0.000 2.375 29 D HA 0.438 5.076 4.640 -0.002 0.000 0.259 29 D C -2.421 173.871 176.300 -0.013 0.000 1.235 29 D CA -2.361 51.633 54.000 -0.011 0.000 0.924 29 D CB 1.720 42.509 40.800 -0.019 0.000 1.143 29 D HN -0.088 nan 8.370 nan 0.000 0.529 30 P HA -0.097 nan 4.420 nan 0.000 0.221 30 P C 1.059 178.349 177.300 -0.015 0.000 1.145 30 P CA 0.692 63.794 63.100 0.002 0.000 0.795 30 P CB 0.193 31.901 31.700 0.014 0.000 0.775 31 R N -0.633 119.844 120.500 -0.038 0.000 2.334 31 R HA 0.090 4.429 4.340 -0.002 0.000 0.216 31 R C 1.802 178.029 176.300 -0.122 0.000 0.905 31 R CA -0.036 56.013 56.100 -0.085 0.000 1.064 31 R CB -0.598 29.664 30.300 -0.064 0.000 1.046 31 R HN 0.004 nan 8.270 nan 0.000 0.508 32 I N 1.726 122.246 120.570 -0.084 0.000 2.248 32 I HA -0.229 3.939 4.170 -0.002 0.000 0.248 32 I C 2.055 178.106 176.117 -0.110 0.000 1.107 32 I CA 1.603 62.850 61.300 -0.088 0.000 1.373 32 I CB -0.307 37.659 38.000 -0.057 0.000 1.055 32 I HN 0.300 nan 8.210 nan 0.000 0.418 33 A N 0.140 122.898 122.820 -0.103 0.000 1.933 33 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 33 A C 2.480 179.925 177.584 -0.231 0.000 1.175 33 A CA 1.922 53.912 52.037 -0.078 0.000 0.628 33 A CB -1.186 17.842 19.000 0.047 0.000 0.814 33 A HN 0.528 nan 8.150 nan 0.000 0.444 34 A N -0.735 121.741 122.820 -0.574 0.000 1.897 34 A HA 0.018 4.336 4.320 -0.002 0.000 0.215 34 A C 2.416 179.813 177.584 -0.312 0.000 1.181 34 A CA 1.792 53.300 52.037 -0.882 0.000 0.620 34 A CB -0.770 17.619 19.000 -1.017 0.000 0.821 34 A HN 0.444 nan 8.150 nan 0.000 0.443 35 S N 0.056 115.627 115.700 -0.215 0.000 2.368 35 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 35 S C 1.792 176.332 174.600 -0.100 0.000 1.030 35 S CA 1.502 59.622 58.200 -0.133 0.000 0.999 35 S CB -0.466 62.650 63.200 -0.140 0.000 0.844 35 S HN 0.534 nan 8.310 nan 0.000 0.459 36 I N 0.932 121.449 120.570 -0.088 0.000 2.252 36 I HA -0.146 4.022 4.170 -0.002 0.000 0.245 36 I C 2.304 178.448 176.117 0.046 0.000 1.102 36 I CA 0.714 61.989 61.300 -0.042 0.000 1.385 36 I CB -0.288 37.686 38.000 -0.043 0.000 1.064 36 I HN 0.241 nan 8.210 nan 0.000 0.414 37 L N 1.126 122.403 121.223 0.089 0.000 2.042 37 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 37 L C 2.581 179.587 176.870 0.227 0.000 1.076 37 L CA 1.829 56.796 54.840 0.212 0.000 0.749 37 L CB -0.725 41.542 42.059 0.347 0.000 0.893 37 L HN 0.103 nan 8.230 nan 0.000 0.432 38 R N -0.790 119.797 120.500 0.146 0.000 2.115 38 R HA -0.100 4.239 4.340 -0.002 0.000 0.230 38 R C 2.260 178.663 176.300 0.171 0.000 1.111 38 R CA 1.305 57.502 56.100 0.163 0.000 0.976 38 R CB -0.240 30.111 30.300 0.086 0.000 0.870 38 R HN 0.471 nan 8.270 nan 0.000 0.445 39 L N -0.393 120.891 121.223 0.102 0.000 2.093 39 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 39 L C 2.507 179.471 176.870 0.156 0.000 1.085 39 L CA 1.397 56.288 54.840 0.085 0.000 0.755 39 L CB -0.536 41.526 42.059 0.005 0.000 0.904 39 L HN 0.331 nan 8.230 nan 0.000 0.435 40 H N -0.232 118.889 119.070 0.085 0.000 2.321 40 H HA -0.267 4.287 4.556 -0.003 0.000 0.300 40 H C 1.928 177.322 175.328 0.111 0.000 1.087 40 H CA 1.950 58.053 56.048 0.091 0.000 1.319 40 H CB -0.320 29.502 29.762 0.100 0.000 1.379 40 H HN 0.281 nan 8.280 nan 0.000 0.501 41 F N 1.667 121.576 119.950 -0.069 0.000 2.102 41 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 41 F C 2.129 177.851 175.800 -0.129 0.000 1.105 41 F CA 1.721 59.622 58.000 -0.164 0.000 1.239 41 F CB -0.229 38.686 39.000 -0.141 0.000 0.991 41 F HN 0.151 nan 8.300 nan 0.000 0.474 42 E N 0.239 120.263 120.200 -0.295 0.000 2.204 42 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 42 E C 1.734 178.212 176.600 -0.203 0.000 0.990 42 E CA 1.414 57.618 56.400 -0.327 0.000 0.821 42 E CB -0.593 29.074 29.700 -0.055 0.000 0.750 42 E HN 0.566 nan 8.360 nan 0.000 0.477 43 D N 0.280 120.614 120.400 -0.110 0.000 2.085 43 D HA -0.097 4.541 4.640 -0.002 0.000 0.199 43 D C 1.973 178.215 176.300 -0.096 0.000 0.981 43 D CA 1.161 55.137 54.000 -0.040 0.000 0.834 43 D CB -0.362 40.466 40.800 0.047 0.000 0.992 43 D HN 0.081 nan 8.370 nan 0.000 0.457 44 c N -0.060 118.436 118.600 -0.173 0.000 2.403 44 c HA -0.137 4.431 4.570 -0.002 0.000 0.277 44 c C 2.537 176.544 174.090 -0.138 0.000 1.248 44 c CA 0.354 56.584 56.329 -0.164 0.000 1.762 44 c CB -1.590 40.784 42.510 -0.228 0.000 2.014 44 c HN 0.317 nan 8.230 nan 0.000 0.486 45 F N 0.366 120.048 119.950 -0.446 0.000 2.604 45 F HA 0.079 4.604 4.527 -0.003 0.000 0.298 45 F C 1.041 176.676 175.800 -0.275 0.000 1.131 45 F CA 0.831 58.578 58.000 -0.421 0.000 1.457 45 F CB -0.053 38.566 39.000 -0.634 0.000 1.095 45 F HN -0.042 nan 8.300 nan 0.000 0.574 46 V N 0.656 120.518 119.914 -0.087 0.000 2.257 46 V HA 0.219 4.337 4.120 -0.002 0.000 0.269 46 V C 0.016 176.032 176.094 -0.130 0.000 1.040 46 V CA -0.620 61.631 62.300 -0.081 0.000 0.813 46 V CB 0.393 32.219 31.823 0.006 0.000 1.065 46 V HN 0.385 nan 8.190 nan 0.000 0.457 47 N N 3.258 121.817 118.700 -0.234 0.000 2.829 47 N HA -0.136 4.602 4.740 -0.002 0.000 0.250 47 N C 0.392 175.786 175.510 -0.193 0.000 1.090 47 N CA 1.463 54.329 53.050 -0.306 0.000 0.781 47 N CB -0.816 37.357 38.487 -0.523 0.000 1.124 47 N HN 1.512 nan 8.380 nan 0.000 0.559 48 G N -1.583 107.115 108.800 -0.171 0.000 2.795 48 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.664 48 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.664 48 G C 0.048 174.901 174.900 -0.078 0.000 1.381 48 G CA -0.440 44.581 45.100 -0.131 0.000 0.853 48 G HN 0.772 nan 8.290 nan 0.000 0.545 49 c N 1.384 119.954 118.600 -0.051 0.000 2.423 49 c HA 0.477 5.046 4.570 -0.002 0.000 0.378 49 c C 0.924 175.032 174.090 0.031 0.000 1.068 49 c CA 0.173 56.507 56.329 0.008 0.000 1.371 49 c CB -1.236 41.319 42.510 0.075 0.000 1.856 49 c HN 0.801 nan 8.230 nan 0.000 0.523 50 D N 0.518 120.939 120.400 0.034 0.000 2.563 50 D HA 0.282 4.920 4.640 -0.002 0.000 0.237 50 D C 1.044 177.377 176.300 0.056 0.000 1.282 50 D CA 0.201 54.226 54.000 0.041 0.000 0.816 50 D CB -0.241 40.583 40.800 0.039 0.000 1.066 50 D HN 0.613 nan 8.370 nan 0.000 0.501 51 A N 0.644 123.506 122.820 0.070 0.000 2.860 51 A HA -0.278 4.041 4.320 -0.002 0.000 0.267 51 A C 1.868 179.489 177.584 0.062 0.000 1.421 51 A CA 1.363 53.445 52.037 0.076 0.000 0.831 51 A CB -2.578 16.462 19.000 0.066 0.000 1.041 51 A HN 0.794 nan 8.150 nan 0.000 0.623 52 S N -0.672 115.065 115.700 0.062 0.000 2.402 52 S HA -0.062 4.406 4.470 -0.002 0.000 0.229 52 S C 1.703 176.319 174.600 0.027 0.000 1.021 52 S CA 1.224 59.443 58.200 0.031 0.000 0.974 52 S CB -0.492 62.775 63.200 0.110 0.000 0.800 52 S HN 1.355 nan 8.310 nan 0.000 0.484 53 I N 0.793 121.405 120.570 0.070 0.000 2.756 53 I HA 0.009 4.178 4.170 -0.002 0.000 0.262 53 I C 1.728 177.892 176.117 0.078 0.000 1.225 53 I CA 0.930 62.284 61.300 0.090 0.000 1.472 53 I CB -0.053 38.032 38.000 0.142 0.000 1.094 53 I HN 0.309 nan 8.210 nan 0.000 0.454 54 L N 0.333 121.605 121.223 0.081 0.000 2.418 54 L HA 0.055 4.394 4.340 -0.002 0.000 0.218 54 L C 0.766 177.614 176.870 -0.038 0.000 1.125 54 L CA -0.004 54.865 54.840 0.049 0.000 0.835 54 L CB -0.300 41.824 42.059 0.109 0.000 0.953 54 L HN 0.130 nan 8.230 nan 0.000 0.454 55 L N 0.387 121.607 121.223 -0.006 0.000 2.426 55 L HA 0.068 4.406 4.340 -0.002 0.000 0.271 55 L C 0.079 176.957 176.870 0.012 0.000 1.169 55 L CA -0.045 54.817 54.840 0.037 0.000 0.836 55 L CB 0.312 42.438 42.059 0.112 0.000 1.112 55 L HN 0.005 nan 8.230 nan 0.000 0.465 56 D N 1.228 121.627 120.400 -0.002 0.000 2.388 56 D HA 0.143 4.781 4.640 -0.002 0.000 0.254 56 D C 0.039 176.313 176.300 -0.043 0.000 1.111 56 D CA -0.427 53.541 54.000 -0.054 0.000 0.993 56 D CB 0.664 41.417 40.800 -0.078 0.000 1.118 56 D HN 0.356 nan 8.370 nan 0.000 0.502 57 N N 0.061 118.711 118.700 -0.083 0.000 2.454 57 N HA 0.050 4.788 4.740 -0.002 0.000 0.254 57 N C 0.088 175.436 175.510 -0.270 0.000 1.228 57 N CA 0.491 53.456 53.050 -0.142 0.000 0.900 57 N CB 0.549 38.978 38.487 -0.096 0.000 1.089 57 N HN 0.416 nan 8.380 nan 0.000 0.449 58 T N -2.838 111.423 114.554 -0.489 0.000 2.831 58 T HA 0.359 4.708 4.350 -0.002 0.000 0.287 58 T C 1.068 175.532 174.700 -0.394 0.000 1.070 58 T CA -0.533 61.254 62.100 -0.523 0.000 1.010 58 T CB 0.892 69.230 68.868 -0.884 0.000 1.264 58 T HN 0.402 nan 8.240 nan 0.000 0.532 59 T N -1.421 112.960 114.554 -0.288 0.000 3.129 59 T HA 0.137 4.486 4.350 -0.002 0.000 0.251 59 T C 1.558 176.163 174.700 -0.157 0.000 1.117 59 T CA 0.606 62.600 62.100 -0.178 0.000 1.034 59 T CB -0.489 68.311 68.868 -0.114 0.000 0.968 59 T HN 0.730 nan 8.240 nan 0.000 0.526 60 S N 0.655 116.214 115.700 -0.235 0.000 2.539 60 S HA 0.503 4.971 4.470 -0.002 0.000 0.221 60 S C 0.012 174.634 174.600 0.035 0.000 0.987 60 S CA -0.964 57.183 58.200 -0.088 0.000 0.929 60 S CB -0.608 62.578 63.200 -0.023 0.000 0.832 60 S HN 0.724 nan 8.310 nan 0.000 0.492 61 F N -0.994 118.920 119.950 -0.061 0.000 2.740 61 F HA 0.608 5.134 4.527 -0.001 0.000 0.312 61 F C -1.225 174.531 175.800 -0.073 0.000 1.121 61 F CA -1.565 56.387 58.000 -0.079 0.000 0.977 61 F CB 0.560 39.478 39.000 -0.136 0.000 1.265 61 F HN -0.207 nan 8.300 nan 0.000 0.443 62 R N 0.728 121.365 120.500 0.229 0.000 2.500 62 R HA 0.592 4.931 4.340 -0.002 0.000 0.277 62 R C -0.248 176.178 176.300 0.210 0.000 1.026 62 R CA -0.859 55.321 56.100 0.134 0.000 1.058 62 R CB 1.568 31.916 30.300 0.079 0.000 1.078 62 R HN 0.836 nan 8.270 nan 0.000 0.509 63 T N 0.183 114.808 114.554 0.118 0.000 2.907 63 T HA 0.015 4.364 4.350 -0.002 0.000 0.298 63 T C 0.915 175.654 174.700 0.064 0.000 1.017 63 T CA -0.163 61.993 62.100 0.093 0.000 1.118 63 T CB 0.665 69.545 68.868 0.019 0.000 0.948 63 T HN 0.576 nan 8.240 nan 0.000 0.531 64 E N 2.126 122.355 120.200 0.049 0.000 2.418 64 E HA -0.030 4.318 4.350 -0.002 0.000 0.197 64 E C 1.773 178.413 176.600 0.067 0.000 1.026 64 E CA 0.541 56.979 56.400 0.063 0.000 0.862 64 E CB 0.180 29.918 29.700 0.063 0.000 0.799 64 E HN 0.623 nan 8.360 nan 0.000 0.518 65 K N 0.529 120.950 120.400 0.034 0.000 2.442 65 K HA -0.103 4.215 4.320 -0.002 0.000 0.198 65 K C 0.697 177.341 176.600 0.073 0.000 1.042 65 K CA 0.727 57.037 56.287 0.039 0.000 0.958 65 K CB 0.197 32.648 32.500 -0.082 0.000 0.766 65 K HN 0.045 nan 8.250 nan 0.000 0.474 66 D N 0.475 120.918 120.400 0.072 0.000 2.360 66 D HA 0.070 4.709 4.640 -0.002 0.000 0.210 66 D C 0.213 176.589 176.300 0.126 0.000 1.047 66 D CA 0.104 54.158 54.000 0.091 0.000 0.854 66 D CB 0.215 41.059 40.800 0.073 0.000 0.936 66 D HN 0.107 nan 8.370 nan 0.000 0.514 67 A N 0.785 123.681 122.820 0.127 0.000 2.483 67 A HA 0.109 4.428 4.320 -0.002 0.000 0.238 67 A C 0.001 177.712 177.584 0.212 0.000 1.070 67 A CA -0.329 51.804 52.037 0.160 0.000 0.770 67 A CB -0.176 18.900 19.000 0.127 0.000 1.008 67 A HN 0.122 nan 8.150 nan 0.000 0.497 68 F N 2.222 122.230 119.950 0.096 0.000 2.571 68 F HA 0.410 4.935 4.527 -0.003 0.000 0.384 68 F C 1.317 177.173 175.800 0.092 0.000 1.058 68 F CA 1.112 59.182 58.000 0.117 0.000 1.200 68 F CB -0.074 39.004 39.000 0.130 0.000 1.077 68 F HN 1.186 nan 8.300 nan 0.000 0.558 69 G N 4.381 112.983 108.800 -0.330 0.000 2.313 69 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.215 69 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.215 69 G C 0.975 175.814 174.900 -0.100 0.000 1.023 69 G CA 0.403 45.272 45.100 -0.385 0.000 0.626 69 G HN 0.645 nan 8.290 nan 0.000 0.503 70 N N 0.758 119.465 118.700 0.013 0.000 2.508 70 N HA 0.456 5.194 4.740 -0.002 0.000 0.186 70 N C 1.369 176.957 175.510 0.130 0.000 1.034 70 N CA 0.352 53.454 53.050 0.086 0.000 0.885 70 N CB 0.205 38.757 38.487 0.108 0.000 1.135 70 N HN 0.654 nan 8.380 nan 0.000 0.435 71 A N 1.514 124.418 122.820 0.139 0.000 2.567 71 A HA -0.000 4.318 4.320 -0.002 0.000 0.240 71 A C 0.129 177.805 177.584 0.152 0.000 1.053 71 A CA 0.060 52.185 52.037 0.147 0.000 0.755 71 A CB -0.209 18.887 19.000 0.159 0.000 0.978 71 A HN 0.505 nan 8.150 nan 0.000 0.507 72 N N 0.388 119.169 118.700 0.136 0.000 2.696 72 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 72 N C 0.580 176.171 175.510 0.136 0.000 1.090 72 N CA 1.639 54.764 53.050 0.124 0.000 0.716 72 N CB -1.043 37.509 38.487 0.109 0.000 1.020 72 N HN 0.807 nan 8.380 nan 0.000 0.548 73 S N -2.589 113.195 115.700 0.140 0.000 3.552 73 S HA 0.482 4.950 4.470 -0.002 0.000 0.251 73 S C 0.335 174.992 174.600 0.095 0.000 1.119 73 S CA 0.477 58.756 58.200 0.132 0.000 0.830 73 S CB -0.022 63.263 63.200 0.141 0.000 0.946 73 S HN 0.482 nan 8.310 nan 0.000 0.470 74 A N 2.508 125.394 122.820 0.111 0.000 2.407 74 A HA 0.734 5.053 4.320 -0.002 0.000 0.248 74 A C 0.194 177.784 177.584 0.010 0.000 1.082 74 A CA -0.297 51.780 52.037 0.066 0.000 0.785 74 A CB 0.138 19.234 19.000 0.159 0.000 1.020 74 A HN 0.763 nan 8.150 nan 0.000 0.489 75 R N -0.452 119.911 120.500 -0.229 0.000 2.762 75 R HA 0.725 5.063 4.340 -0.002 0.000 0.271 75 R C 0.377 176.353 176.300 -0.540 0.000 1.038 75 R CA -0.476 55.433 56.100 -0.319 0.000 0.906 75 R CB 0.518 30.760 30.300 -0.097 0.000 1.259 75 R HN 2.030 nan 8.270 nan 0.000 0.457 76 G N -0.547 108.024 108.800 -0.382 0.000 2.163 76 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.213 76 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.213 76 G C 0.156 174.903 174.900 -0.255 0.000 0.991 76 G CA 0.178 45.106 45.100 -0.287 0.000 0.653 76 G HN 0.402 nan 8.290 nan 0.000 0.518 77 F N 1.710 121.670 119.950 0.016 0.000 2.095 77 F HA 0.028 4.554 4.527 -0.002 0.000 0.298 77 F C 0.709 176.516 175.800 0.010 0.000 1.104 77 F CA 2.040 60.050 58.000 0.016 0.000 1.232 77 F CB -1.630 37.382 39.000 0.020 0.000 0.987 77 F HN 0.225 nan 8.300 nan 0.000 0.475 78 P HA -0.097 nan 4.420 nan 0.000 0.222 78 P C 1.875 179.209 177.300 0.056 0.000 1.147 78 P CA 1.172 64.332 63.100 0.100 0.000 0.790 78 P CB -0.154 31.591 31.700 0.074 0.000 0.780 79 V N 0.152 120.085 119.914 0.031 0.000 2.379 79 V HA -0.176 3.942 4.120 -0.002 0.000 0.245 79 V C 2.485 178.585 176.094 0.010 0.000 1.044 79 V CA 1.327 63.629 62.300 0.004 0.000 1.036 79 V CB -0.976 30.831 31.823 -0.026 0.000 0.664 79 V HN 0.006 nan 8.190 nan 0.000 0.453 80 I N 0.399 120.985 120.570 0.027 0.000 2.286 80 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 80 I C 2.281 178.423 176.117 0.042 0.000 1.115 80 I CA 1.577 62.900 61.300 0.037 0.000 1.392 80 I CB -1.260 36.791 38.000 0.085 0.000 1.065 80 I HN 0.342 nan 8.210 nan 0.000 0.418 81 D N 0.602 121.037 120.400 0.059 0.000 2.117 81 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 81 D C 2.382 178.694 176.300 0.021 0.000 0.987 81 D CA 1.029 55.056 54.000 0.044 0.000 0.829 81 D CB -0.148 40.683 40.800 0.052 0.000 0.961 81 D HN 0.303 nan 8.370 nan 0.000 0.460 82 R N -0.269 120.241 120.500 0.016 0.000 2.081 82 R HA -0.008 4.331 4.340 -0.002 0.000 0.235 82 R C 2.510 178.806 176.300 -0.007 0.000 1.131 82 R CA 0.894 56.996 56.100 0.004 0.000 0.960 82 R CB -0.169 30.132 30.300 0.001 0.000 0.856 82 R HN 0.204 nan 8.270 nan 0.000 0.436 83 M N 0.196 119.789 119.600 -0.011 0.000 2.080 83 M HA -0.218 4.260 4.480 -0.002 0.000 0.260 83 M C 2.277 178.561 176.300 -0.028 0.000 1.068 83 M CA 1.636 56.922 55.300 -0.025 0.000 1.109 83 M CB -0.190 32.392 32.600 -0.030 0.000 1.342 83 M HN -0.115 nan 8.290 nan 0.000 0.405 84 K N 0.694 121.084 120.400 -0.017 0.000 2.063 84 K HA -0.105 4.213 4.320 -0.002 0.000 0.208 84 K C 1.727 178.316 176.600 -0.018 0.000 1.048 84 K CA 1.899 58.175 56.287 -0.018 0.000 0.928 84 K CB -0.473 32.026 32.500 -0.001 0.000 0.713 84 K HN 0.295 nan 8.250 nan 0.000 0.442 85 A N 0.379 123.193 122.820 -0.011 0.000 1.898 85 A HA 0.000 4.319 4.320 -0.002 0.000 0.216 85 A C 2.374 179.948 177.584 -0.016 0.000 1.181 85 A CA 1.909 53.940 52.037 -0.010 0.000 0.620 85 A CB -1.041 17.957 19.000 -0.004 0.000 0.819 85 A HN 0.427 nan 8.150 nan 0.000 0.442 86 A N -0.676 122.132 122.820 -0.020 0.000 1.933 86 A HA 0.024 4.342 4.320 -0.002 0.000 0.218 86 A C 2.189 179.753 177.584 -0.034 0.000 1.175 86 A CA 1.766 53.788 52.037 -0.025 0.000 0.628 86 A CB -0.759 18.225 19.000 -0.027 0.000 0.814 86 A HN 0.376 nan 8.150 nan 0.000 0.444 87 V N -0.018 119.870 119.914 -0.043 0.000 2.453 87 V HA -0.129 3.989 4.120 -0.002 0.000 0.247 87 V C 2.432 178.496 176.094 -0.050 0.000 1.048 87 V CA 1.764 64.028 62.300 -0.060 0.000 1.049 87 V CB -0.569 31.202 31.823 -0.086 0.000 0.672 87 V HN 0.464 nan 8.190 nan 0.000 0.457 88 E N 0.076 120.254 120.200 -0.036 0.000 2.204 88 E HA -0.121 4.227 4.350 -0.002 0.000 0.194 88 E C 2.465 179.053 176.600 -0.020 0.000 0.989 88 E CA 1.158 57.543 56.400 -0.024 0.000 0.824 88 E CB -0.168 29.523 29.700 -0.015 0.000 0.756 88 E HN 0.518 nan 8.360 nan 0.000 0.477 89 S N 0.416 116.103 115.700 -0.020 0.000 2.345 89 S HA -0.070 4.398 4.470 -0.002 0.000 0.219 89 S C 2.001 176.590 174.600 -0.019 0.000 1.031 89 S CA 1.049 59.239 58.200 -0.017 0.000 0.984 89 S CB -0.034 63.157 63.200 -0.016 0.000 0.874 89 S HN 0.396 nan 8.310 nan 0.000 0.451 90 A N -0.239 122.565 122.820 -0.025 0.000 1.929 90 A HA 0.013 4.331 4.320 -0.002 0.000 0.216 90 A C 1.083 178.651 177.584 -0.026 0.000 1.176 90 A CA 0.865 52.886 52.037 -0.026 0.000 0.628 90 A CB -0.279 18.701 19.000 -0.033 0.000 0.816 90 A HN 0.568 nan 8.150 nan 0.000 0.444 91 c N 0.149 118.730 118.600 -0.033 0.000 3.328 91 c HA 0.416 4.985 4.570 -0.002 0.000 0.230 91 c C -2.873 171.204 174.090 -0.021 0.000 1.232 91 c CA -1.730 54.582 56.329 -0.029 0.000 1.431 91 c CB 0.058 42.539 42.510 -0.048 0.000 1.818 91 c HN 0.255 nan 8.230 nan 0.000 0.484 92 P HA 0.052 nan 4.420 nan 0.000 0.264 92 P C 0.299 177.603 177.300 0.007 0.000 1.183 92 P CA 0.700 63.798 63.100 -0.004 0.000 0.763 92 P CB 0.260 31.960 31.700 -0.001 0.000 0.807 93 R N 0.423 120.929 120.500 0.010 0.000 3.266 93 R HA -0.200 4.139 4.340 -0.002 0.000 0.245 93 R C 0.446 176.773 176.300 0.046 0.000 0.941 93 R CA 0.954 57.069 56.100 0.026 0.000 0.638 93 R CB -2.854 27.463 30.300 0.028 0.000 1.019 93 R HN 0.501 nan 8.270 nan 0.000 0.462 94 T N -1.436 113.141 114.554 0.040 0.000 3.114 94 T HA 0.137 4.486 4.350 -0.002 0.000 0.240 94 T C 0.707 175.487 174.700 0.133 0.000 0.983 94 T CA 0.484 62.637 62.100 0.087 0.000 1.151 94 T CB 0.627 69.524 68.868 0.048 0.000 0.974 94 T HN 0.090 nan 8.240 nan 0.000 0.442 95 V N 3.992 123.879 119.914 -0.046 0.000 2.407 95 V HA 0.498 4.617 4.120 -0.002 0.000 0.278 95 V C 0.437 176.526 176.094 -0.009 0.000 1.037 95 V CA -1.134 61.068 62.300 -0.163 0.000 0.900 95 V CB 1.157 32.706 31.823 -0.456 0.000 0.983 95 V HN 0.555 nan 8.190 nan 0.000 0.459 96 S N 3.056 118.812 115.700 0.094 0.000 2.603 96 S HA 0.102 4.570 4.470 -0.002 0.000 0.268 96 S C 1.149 175.769 174.600 0.034 0.000 1.317 96 S CA -0.419 57.826 58.200 0.074 0.000 1.012 96 S CB 0.986 64.245 63.200 0.098 0.000 0.926 96 S HN 0.726 nan 8.310 nan 0.000 0.539 97 c N 1.293 119.913 118.600 0.035 0.000 2.440 97 c HA 0.068 4.636 4.570 -0.002 0.000 0.278 97 c C 3.142 177.256 174.090 0.040 0.000 1.295 97 c CA 0.876 57.224 56.329 0.032 0.000 1.738 97 c CB -2.053 40.483 42.510 0.043 0.000 1.987 97 c HN 1.008 nan 8.230 nan 0.000 0.492 98 A N 0.569 123.419 122.820 0.050 0.000 1.933 98 A HA -0.209 4.109 4.320 -0.002 0.000 0.218 98 A C 1.799 179.413 177.584 0.050 0.000 1.175 98 A CA 2.187 54.261 52.037 0.062 0.000 0.628 98 A CB -0.504 18.528 19.000 0.053 0.000 0.814 98 A HN 0.513 nan 8.150 nan 0.000 0.444 99 D N -0.863 119.566 120.400 0.048 0.000 2.162 99 D HA -0.048 4.591 4.640 -0.002 0.000 0.203 99 D C 1.840 178.136 176.300 -0.006 0.000 0.967 99 D CA 0.790 54.823 54.000 0.054 0.000 0.840 99 D CB -0.229 40.684 40.800 0.188 0.000 0.972 99 D HN 0.314 nan 8.370 nan 0.000 0.482 100 L N 0.507 121.715 121.223 -0.026 0.000 2.046 100 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 100 L C 1.971 178.796 176.870 -0.075 0.000 1.077 100 L CA 1.256 56.057 54.840 -0.065 0.000 0.747 100 L CB -0.474 41.552 42.059 -0.055 0.000 0.896 100 L HN 0.025 nan 8.230 nan 0.000 0.432 101 L N -1.217 119.977 121.223 -0.049 0.000 2.201 101 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 101 L C 2.200 178.932 176.870 -0.230 0.000 1.105 101 L CA 2.115 56.920 54.840 -0.059 0.000 0.775 101 L CB -0.992 41.095 42.059 0.048 0.000 0.913 101 L HN 0.308 nan 8.230 nan 0.000 0.440 102 T N -0.286 114.088 114.554 -0.300 0.000 2.812 102 T HA -0.058 4.290 4.350 -0.002 0.000 0.264 102 T C 1.956 176.424 174.700 -0.386 0.000 1.042 102 T CA 1.805 63.559 62.100 -0.577 0.000 1.140 102 T CB -0.185 68.520 68.868 -0.271 0.000 0.870 102 T HN 0.314 nan 8.240 nan 0.000 0.445 103 I N 1.500 121.927 120.570 -0.239 0.000 2.252 103 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 103 I C 2.960 178.943 176.117 -0.223 0.000 1.102 103 I CA 0.948 62.112 61.300 -0.226 0.000 1.385 103 I CB -0.550 37.358 38.000 -0.153 0.000 1.064 103 I HN 0.171 nan 8.210 nan 0.000 0.414 104 A N 1.101 123.815 122.820 -0.176 0.000 1.883 104 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 104 A C 2.585 180.094 177.584 -0.126 0.000 1.186 104 A CA 2.098 54.056 52.037 -0.131 0.000 0.624 104 A CB -0.911 18.034 19.000 -0.092 0.000 0.822 104 A HN 0.434 nan 8.150 nan 0.000 0.444 105 A N -1.098 121.632 122.820 -0.150 0.000 1.908 105 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 105 A C 2.233 179.767 177.584 -0.083 0.000 1.181 105 A CA 1.900 53.899 52.037 -0.062 0.000 0.627 105 A CB -0.566 18.402 19.000 -0.053 0.000 0.818 105 A HN 0.588 nan 8.150 nan 0.000 0.445 106 Q N -0.787 118.864 119.800 -0.247 0.000 2.050 106 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 106 Q C 2.059 177.833 176.000 -0.376 0.000 0.980 106 Q CA 1.784 57.297 55.803 -0.484 0.000 0.840 106 Q CB -0.314 27.886 28.738 -0.897 0.000 0.898 106 Q HN 0.660 nan 8.270 nan 0.000 0.424 107 Q N -0.036 119.598 119.800 -0.278 0.000 2.170 107 Q HA -0.055 4.283 4.340 -0.002 0.000 0.203 107 Q C 2.190 178.120 176.000 -0.116 0.000 0.976 107 Q CA 1.303 56.990 55.803 -0.192 0.000 0.858 107 Q CB -0.163 28.485 28.738 -0.151 0.000 0.907 107 Q HN 0.302 nan 8.270 nan 0.000 0.433 108 S N 0.263 115.919 115.700 -0.074 0.000 2.368 108 S HA -0.085 4.383 4.470 -0.002 0.000 0.224 108 S C 2.171 176.796 174.600 0.040 0.000 1.029 108 S CA 0.959 59.167 58.200 0.013 0.000 0.988 108 S CB -0.136 63.097 63.200 0.055 0.000 0.838 108 S HN 0.129 nan 8.310 nan 0.000 0.462 109 V N 1.666 121.538 119.914 -0.069 0.000 2.270 109 V HA -0.171 3.947 4.120 -0.002 0.000 0.245 109 V C 2.543 178.440 176.094 -0.329 0.000 1.043 109 V CA 2.089 64.184 62.300 -0.343 0.000 1.014 109 V CB -1.272 30.276 31.823 -0.457 0.000 0.645 109 V HN 0.495 nan 8.190 nan 0.000 0.447 110 T N 0.562 114.985 114.554 -0.218 0.000 2.622 110 T HA -0.198 4.150 4.350 -0.002 0.000 0.266 110 T C 1.918 176.565 174.700 -0.088 0.000 1.047 110 T CA 1.795 63.799 62.100 -0.160 0.000 1.159 110 T CB -0.423 68.363 68.868 -0.136 0.000 0.863 110 T HN 0.268 nan 8.240 nan 0.000 0.422 111 L N 0.761 121.951 121.223 -0.056 0.000 2.081 111 L HA -0.142 4.196 4.340 -0.002 0.000 0.212 111 L C 2.694 179.586 176.870 0.037 0.000 1.080 111 L CA 1.213 56.049 54.840 -0.007 0.000 0.754 111 L CB -0.528 41.531 42.059 -0.001 0.000 0.893 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 A N -0.768 122.091 122.820 0.065 0.000 2.235 112 A HA 0.293 4.612 4.320 -0.002 0.000 0.208 112 A C 1.629 179.285 177.584 0.120 0.000 1.172 112 A CA 0.777 52.907 52.037 0.155 0.000 0.786 112 A CB -0.445 18.760 19.000 0.341 0.000 0.804 112 A HN 0.563 nan 8.150 nan 0.000 0.479 113 G N -2.353 106.476 108.800 0.049 0.000 2.148 113 G HA2 0.004 3.962 3.960 -0.002 0.000 0.203 113 G HA3 0.004 3.962 3.960 -0.002 0.000 0.203 113 G C 0.673 175.600 174.900 0.046 0.000 0.993 113 G CA 0.171 45.317 45.100 0.077 0.000 0.661 113 G HN 1.260 nan 8.290 nan 0.000 0.518 114 G N 0.011 108.698 108.800 -0.189 0.000 2.525 114 G HA2 0.756 4.714 3.960 -0.002 0.000 0.287 114 G HA3 0.756 4.714 3.960 -0.002 0.000 0.287 114 G C -1.673 172.838 174.900 -0.647 0.000 1.350 114 G CA -0.517 44.210 45.100 -0.620 0.000 1.039 114 G HN 0.266 nan 8.290 nan 0.000 0.513 115 P HA 0.225 nan 4.420 nan 0.000 0.272 115 P C -0.550 176.750 177.300 -0.000 0.000 1.240 115 P CA -0.090 62.763 63.100 -0.411 0.000 0.791 115 P CB 1.446 32.867 31.700 -0.465 0.000 0.978 116 S N 0.846 116.619 115.700 0.123 0.000 2.502 116 S HA 0.778 5.247 4.470 -0.002 0.000 0.304 116 S C -1.535 173.265 174.600 0.333 0.000 1.097 116 S CA -0.580 57.720 58.200 0.166 0.000 1.045 116 S CB 0.226 63.446 63.200 0.033 0.000 1.019 116 S HN 0.649 nan 8.310 nan 0.000 0.481 117 W N 3.148 124.398 121.300 -0.083 0.000 3.059 117 W HA 0.601 5.260 4.660 -0.002 0.000 0.329 117 W C -1.722 174.770 176.519 -0.046 0.000 1.246 117 W CA -1.079 56.232 57.345 -0.057 0.000 1.190 117 W CB 0.626 30.051 29.460 -0.059 0.000 1.423 117 W HN 0.539 nan 8.180 nan 0.000 0.571 118 R N 2.802 123.300 120.500 -0.004 0.000 2.196 118 R HA 0.405 4.744 4.340 -0.002 0.000 0.340 118 R C 0.062 176.320 176.300 -0.070 0.000 1.043 118 R CA -0.733 55.301 56.100 -0.111 0.000 0.883 118 R CB 1.251 31.551 30.300 -0.000 0.000 1.078 118 R HN 0.549 nan 8.270 nan 0.000 0.462 119 V N 1.588 121.352 119.914 -0.250 0.000 2.614 119 V HA 0.310 4.428 4.120 -0.002 0.000 0.291 119 V C -2.240 173.862 176.094 0.014 0.000 1.049 119 V CA -2.232 60.025 62.300 -0.071 0.000 1.038 119 V CB 0.618 32.336 31.823 -0.175 0.000 0.980 119 V HN 0.531 nan 8.190 nan 0.000 0.481 120 P HA 0.395 nan 4.420 nan 0.000 0.268 120 P C -0.654 176.641 177.300 -0.009 0.000 1.205 120 P CA 0.165 63.283 63.100 0.030 0.000 0.771 120 P CB 0.529 32.250 31.700 0.034 0.000 0.858 121 L N 0.953 122.146 121.223 -0.049 0.000 2.230 121 L HA 0.797 5.135 4.340 -0.002 0.000 0.255 121 L C 1.195 177.779 176.870 -0.477 0.000 1.039 121 L CA -0.564 54.196 54.840 -0.133 0.000 0.846 121 L CB 1.588 43.656 42.059 0.014 0.000 1.419 121 L HN 0.606 nan 8.230 nan 0.000 0.435 122 G N -0.034 108.282 108.800 -0.807 0.000 2.198 122 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.156 122 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.156 122 G C 0.022 174.511 174.900 -0.685 0.000 1.012 122 G CA -0.652 43.516 45.100 -1.553 0.000 0.692 122 G HN 0.434 nan 8.290 nan 0.000 0.492 123 R N 0.108 120.412 120.500 -0.326 0.000 2.582 123 R HA 0.738 5.077 4.340 -0.002 0.000 0.271 123 R C 0.612 176.866 176.300 -0.078 0.000 1.078 123 R CA -0.004 56.006 56.100 -0.151 0.000 1.127 123 R CB 0.672 30.935 30.300 -0.061 0.000 1.038 123 R HN 0.268 nan 8.270 nan 0.000 0.500 124 R N 0.149 120.625 120.500 -0.040 0.000 2.919 124 R HA 0.275 4.614 4.340 -0.002 0.000 0.260 124 R C -0.990 175.321 176.300 0.018 0.000 1.067 124 R CA -0.942 55.160 56.100 0.004 0.000 1.003 124 R CB 1.283 31.586 30.300 0.006 0.000 1.192 124 R HN 0.521 nan 8.270 nan 0.000 0.488 125 D N 0.769 121.188 120.400 0.031 0.000 2.255 125 D HA 0.094 4.732 4.640 -0.002 0.000 0.249 125 D C 0.015 176.331 176.300 0.027 0.000 1.078 125 D CA -0.052 53.967 54.000 0.032 0.000 0.896 125 D CB 1.563 42.384 40.800 0.035 0.000 1.194 125 D HN 0.482 nan 8.370 nan 0.000 0.429 126 S N 1.068 116.786 115.700 0.029 0.000 2.593 126 S HA 0.161 4.630 4.470 -0.002 0.000 0.269 126 S C 1.112 175.700 174.600 -0.020 0.000 1.334 126 S CA -0.575 57.642 58.200 0.029 0.000 1.015 126 S CB 0.691 63.938 63.200 0.079 0.000 0.912 126 S HN 0.448 nan 8.310 nan 0.000 0.541 127 L N 0.662 121.863 121.223 -0.037 0.000 2.607 127 L HA 0.269 4.608 4.340 -0.002 0.000 0.228 127 L C 0.919 177.669 176.870 -0.200 0.000 1.123 127 L CA -0.027 54.780 54.840 -0.055 0.000 0.890 127 L CB -0.800 41.254 42.059 -0.009 0.000 1.103 127 L HN 0.894 nan 8.230 nan 0.000 0.468 128 Q N -0.705 118.820 119.800 -0.458 0.000 2.738 128 Q HA 0.714 5.052 4.340 -0.002 0.000 0.301 128 Q C -1.797 173.367 176.000 -1.393 0.000 0.901 128 Q CA -0.789 54.311 55.803 -1.173 0.000 0.756 128 Q CB 2.056 30.182 28.738 -1.021 0.000 1.463 128 Q HN -0.068 nan 8.270 nan 0.000 0.432 129 A N 0.659 122.400 122.820 -1.798 0.000 2.311 129 A HA 0.827 5.146 4.320 -0.002 0.000 0.334 129 A C -1.356 175.514 177.584 -1.191 0.000 1.139 129 A CA -0.719 50.663 52.037 -1.090 0.000 0.830 129 A CB 0.646 19.366 19.000 -0.466 0.000 1.234 129 A HN 0.540 nan 8.150 nan 0.000 0.483 130 F N 1.929 121.801 119.950 -0.128 0.000 2.686 130 F HA 0.270 4.797 4.527 -0.001 0.000 0.365 130 F C 0.754 176.549 175.800 -0.009 0.000 1.196 130 F CA -0.516 57.446 58.000 -0.063 0.000 1.198 130 F CB 1.097 40.057 39.000 -0.068 0.000 1.454 130 F HN 0.485 nan 8.300 nan 0.000 0.539 131 L N 0.972 122.264 121.223 0.114 0.000 2.017 131 L HA -0.109 4.229 4.340 -0.002 0.000 0.208 131 L C 1.686 178.632 176.870 0.125 0.000 1.073 131 L CA 2.179 57.087 54.840 0.113 0.000 0.745 131 L CB -0.413 41.704 42.059 0.096 0.000 0.894 131 L HN 0.353 nan 8.230 nan 0.000 0.432 132 D N -0.761 119.714 120.400 0.125 0.000 2.144 132 D HA -0.179 4.459 4.640 -0.002 0.000 0.199 132 D C 2.131 178.499 176.300 0.113 0.000 0.984 132 D CA 1.329 55.397 54.000 0.114 0.000 0.834 132 D CB -0.159 40.702 40.800 0.102 0.000 0.955 132 D HN 0.325 nan 8.370 nan 0.000 0.465 133 L N 0.340 121.638 121.223 0.126 0.000 2.093 133 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 133 L C 2.041 178.961 176.870 0.083 0.000 1.085 133 L CA 1.488 56.378 54.840 0.083 0.000 0.755 133 L CB -0.640 41.446 42.059 0.045 0.000 0.904 133 L HN -0.017 nan 8.230 nan 0.000 0.435 134 A N -0.486 122.398 122.820 0.107 0.000 1.877 134 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 134 A C 2.066 179.715 177.584 0.107 0.000 1.186 134 A CA 1.853 53.945 52.037 0.091 0.000 0.620 134 A CB -0.792 18.265 19.000 0.095 0.000 0.822 134 A HN 0.567 nan 8.150 nan 0.000 0.443 135 N N -0.105 118.675 118.700 0.134 0.000 2.443 135 N HA -0.039 4.700 4.740 -0.002 0.000 0.184 135 N C 1.461 177.080 175.510 0.182 0.000 1.037 135 N CA 1.286 54.442 53.050 0.176 0.000 0.896 135 N CB -0.217 38.372 38.487 0.169 0.000 0.959 135 N HN 0.532 nan 8.380 nan 0.000 0.442 136 A N -0.430 122.480 122.820 0.149 0.000 2.108 136 A HA 0.181 4.500 4.320 -0.002 0.000 0.206 136 A C 1.811 179.494 177.584 0.165 0.000 1.212 136 A CA 0.200 52.332 52.037 0.159 0.000 0.843 136 A CB 0.166 19.238 19.000 0.119 0.000 0.902 136 A HN 0.077 nan 8.150 nan 0.000 0.477 137 N N -0.168 118.607 118.700 0.126 0.000 2.395 137 N HA 0.166 4.905 4.740 -0.002 0.000 0.175 137 N C 0.137 175.760 175.510 0.189 0.000 1.029 137 N CA 0.299 53.427 53.050 0.130 0.000 0.897 137 N CB -0.111 38.405 38.487 0.049 0.000 0.991 137 N HN 0.377 nan 8.380 nan 0.000 0.441 138 L N 3.019 124.308 121.223 0.110 0.000 2.360 138 L HA 0.251 4.589 4.340 -0.002 0.000 0.276 138 L C -1.899 174.942 176.870 -0.049 0.000 1.121 138 L CA -1.562 53.287 54.840 0.015 0.000 0.845 138 L CB 0.458 42.482 42.059 -0.059 0.000 1.143 138 L HN -0.023 nan 8.230 nan 0.000 0.452 139 P HA 0.178 nan 4.420 nan 0.000 0.271 139 P C -0.859 176.012 177.300 -0.714 0.000 1.216 139 P CA -0.362 62.522 63.100 -0.359 0.000 0.776 139 P CB 1.238 32.966 31.700 0.047 0.000 0.881 140 A N 4.776 126.691 122.820 -1.507 0.000 2.306 140 A HA 0.551 4.869 4.320 -0.002 0.000 0.330 140 A C -1.456 175.591 177.584 -0.896 0.000 1.146 140 A CA -1.658 49.651 52.037 -1.214 0.000 0.827 140 A CB 0.307 18.297 19.000 -1.684 0.000 1.178 140 A HN 0.368 nan 8.150 nan 0.000 0.490 141 P HA -0.117 nan 4.420 nan 0.000 0.225 141 P C 0.632 177.960 177.300 0.046 0.000 1.148 141 P CA 1.205 64.210 63.100 -0.157 0.000 0.779 141 P CB -0.139 31.528 31.700 -0.054 0.000 0.780 142 F N -3.813 116.263 119.950 0.209 0.000 2.732 142 F HA 0.385 4.911 4.527 -0.003 0.000 0.303 142 F C 0.605 176.649 175.800 0.406 0.000 1.110 142 F CA -1.677 56.502 58.000 0.297 0.000 1.355 142 F CB -1.235 37.930 39.000 0.276 0.000 1.081 142 F HN -0.358 nan 8.300 nan 0.000 0.565 143 F N 2.614 122.616 119.950 0.087 0.000 2.506 143 F HA 0.288 4.814 4.527 -0.002 0.000 0.351 143 F C 1.337 177.239 175.800 0.170 0.000 1.136 143 F CA -1.350 56.735 58.000 0.141 0.000 1.298 143 F CB 0.686 39.717 39.000 0.052 0.000 1.145 143 F HN 0.083 nan 8.300 nan 0.000 0.593 144 T N 0.996 115.705 114.554 0.258 0.000 2.847 144 T HA 0.266 4.615 4.350 -0.002 0.000 0.279 144 T C 1.162 175.950 174.700 0.146 0.000 0.984 144 T CA -0.823 61.385 62.100 0.180 0.000 0.988 144 T CB 0.941 69.874 68.868 0.108 0.000 1.040 144 T HN 0.437 nan 8.240 nan 0.000 0.528 145 L N 1.734 123.026 121.223 0.116 0.000 1.990 145 L HA 0.087 4.426 4.340 -0.002 0.000 0.213 145 L C -0.847 176.061 176.870 0.065 0.000 1.072 145 L CA 1.879 56.771 54.840 0.087 0.000 0.755 145 L CB -1.913 40.182 42.059 0.061 0.000 0.889 145 L HN 0.554 nan 8.230 nan 0.000 0.432 146 P HA -0.183 nan 4.420 nan 0.000 0.218 146 P C 1.530 178.838 177.300 0.013 0.000 1.148 146 P CA 1.447 64.562 63.100 0.025 0.000 0.822 146 P CB -0.022 31.685 31.700 0.012 0.000 0.784 147 Q N -1.074 118.711 119.800 -0.026 0.000 2.172 147 Q HA -0.026 4.313 4.340 -0.002 0.000 0.200 147 Q C 2.082 178.117 176.000 0.059 0.000 0.964 147 Q CA 0.904 56.610 55.803 -0.162 0.000 0.855 147 Q CB -0.520 27.908 28.738 -0.517 0.000 0.918 147 Q HN 0.257 nan 8.270 nan 0.000 0.444 148 L N 0.158 121.507 121.223 0.210 0.000 2.093 148 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 148 L C 2.105 179.125 176.870 0.250 0.000 1.085 148 L CA 1.133 56.169 54.840 0.326 0.000 0.755 148 L CB -0.181 41.988 42.059 0.183 0.000 0.904 148 L HN 0.093 nan 8.230 nan 0.000 0.435 149 K N -0.197 120.284 120.400 0.135 0.000 2.057 149 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 149 K C 1.728 178.437 176.600 0.182 0.000 1.050 149 K CA 1.299 57.660 56.287 0.123 0.000 0.935 149 K CB -0.083 32.455 32.500 0.063 0.000 0.715 149 K HN 0.228 nan 8.250 nan 0.000 0.439 150 D N 0.191 120.676 120.400 0.141 0.000 2.117 150 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 150 D C 1.949 178.363 176.300 0.190 0.000 0.987 150 D CA 1.032 55.104 54.000 0.120 0.000 0.829 150 D CB -0.249 40.583 40.800 0.053 0.000 0.961 150 D HN 0.022 nan 8.370 nan 0.000 0.460 151 S N -0.513 115.369 115.700 0.303 0.000 2.359 151 S HA -0.159 4.309 4.470 -0.002 0.000 0.224 151 S C 1.856 176.711 174.600 0.426 0.000 1.035 151 S CA 0.860 59.312 58.200 0.420 0.000 1.018 151 S CB -0.273 63.317 63.200 0.649 0.000 0.876 151 S HN 0.067 nan 8.310 nan 0.000 0.448 152 F N 1.702 121.813 119.950 0.268 0.000 2.163 152 F HA 0.231 4.757 4.527 -0.002 0.000 0.297 152 F C 2.553 178.384 175.800 0.052 0.000 1.094 152 F CA 1.101 59.243 58.000 0.236 0.000 1.290 152 F CB -0.597 38.568 39.000 0.274 0.000 1.017 152 F HN 0.166 nan 8.300 nan 0.000 0.483 153 R N 0.743 121.387 120.500 0.239 0.000 2.120 153 R HA -0.204 4.135 4.340 -0.002 0.000 0.234 153 R C 2.124 178.434 176.300 0.017 0.000 1.123 153 R CA 1.570 57.734 56.100 0.107 0.000 0.975 153 R CB -0.674 29.683 30.300 0.095 0.000 0.866 153 R HN 0.367 nan 8.270 nan 0.000 0.446 154 N N 0.539 119.245 118.700 0.010 0.000 2.205 154 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 154 N C 1.275 176.691 175.510 -0.158 0.000 1.015 154 N CA 1.667 54.685 53.050 -0.053 0.000 0.862 154 N CB 0.192 38.668 38.487 -0.019 0.000 0.986 154 N HN 0.241 nan 8.380 nan 0.000 0.429 155 V N -3.982 115.761 119.914 -0.284 0.000 3.376 155 V HA 0.531 4.650 4.120 -0.002 0.000 0.313 155 V C 1.104 177.033 176.094 -0.275 0.000 1.393 155 V CA 0.274 62.336 62.300 -0.397 0.000 1.125 155 V CB 0.080 31.410 31.823 -0.822 0.000 1.037 155 V HN 0.277 nan 8.190 nan 0.000 0.440 156 G N 1.030 109.737 108.800 -0.156 0.000 2.195 156 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.224 156 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.224 156 G C 0.028 174.911 174.900 -0.029 0.000 0.990 156 G CA 0.035 45.083 45.100 -0.086 0.000 0.639 156 G HN 0.519 nan 8.290 nan 0.000 0.514 157 L N 2.622 123.845 121.223 -0.001 0.000 2.422 157 L HA 0.294 4.633 4.340 -0.002 0.000 0.256 157 L C 1.148 178.126 176.870 0.180 0.000 1.202 157 L CA -0.251 54.665 54.840 0.127 0.000 1.119 157 L CB 0.120 42.330 42.059 0.252 0.000 1.383 157 L HN 0.358 nan 8.230 nan 0.000 0.411 158 N N 1.194 119.957 118.700 0.105 0.000 2.322 158 N HA 0.017 4.756 4.740 -0.002 0.000 0.216 158 N C 0.260 175.820 175.510 0.084 0.000 1.144 158 N CA -0.112 52.995 53.050 0.093 0.000 0.830 158 N CB 0.233 38.751 38.487 0.053 0.000 1.034 158 N HN 0.407 nan 8.380 nan 0.000 0.484 159 R N -0.697 119.864 120.500 0.101 0.000 2.664 159 R HA 0.364 4.703 4.340 -0.002 0.000 0.286 159 R C 0.590 176.938 176.300 0.080 0.000 0.967 159 R CA -0.576 55.572 56.100 0.079 0.000 0.933 159 R CB 1.372 31.717 30.300 0.076 0.000 1.146 159 R HN -0.032 nan 8.270 nan 0.000 0.468 160 S N 0.316 116.047 115.700 0.051 0.000 2.368 160 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 160 S C 1.837 176.472 174.600 0.058 0.000 1.029 160 S CA 1.865 60.084 58.200 0.032 0.000 0.988 160 S CB -0.059 63.145 63.200 0.008 0.000 0.838 160 S HN 0.793 nan 8.310 nan 0.000 0.462 161 S N 1.859 117.612 115.700 0.088 0.000 2.419 161 S HA -0.149 4.319 4.470 -0.002 0.000 0.233 161 S C 1.321 176.042 174.600 0.202 0.000 1.016 161 S CA 1.141 59.442 58.200 0.168 0.000 0.974 161 S CB -0.497 62.811 63.200 0.179 0.000 0.786 161 S HN 0.358 nan 8.310 nan 0.000 0.492 162 D N 1.653 122.151 120.400 0.163 0.000 2.084 162 D HA -0.048 4.590 4.640 -0.002 0.000 0.194 162 D C 1.923 178.342 176.300 0.198 0.000 0.990 162 D CA 1.138 55.266 54.000 0.214 0.000 0.826 162 D CB -0.558 40.406 40.800 0.273 0.000 0.971 162 D HN 0.370 nan 8.370 nan 0.000 0.453 163 L N 0.760 121.980 121.223 -0.005 0.000 1.994 163 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 163 L C 2.337 179.161 176.870 -0.076 0.000 1.071 163 L CA 1.401 56.013 54.840 -0.380 0.000 0.745 163 L CB -0.578 41.202 42.059 -0.465 0.000 0.892 163 L HN -0.126 nan 8.230 nan 0.000 0.431 164 V N 0.134 120.105 119.914 0.094 0.000 2.295 164 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 164 V C 2.774 179.178 176.094 0.515 0.000 1.049 164 V CA 1.698 64.172 62.300 0.289 0.000 1.024 164 V CB -1.391 30.573 31.823 0.235 0.000 0.648 164 V HN 0.624 nan 8.190 nan 0.000 0.447 165 A N -0.285 122.845 122.820 0.516 0.000 1.855 165 A HA -0.125 4.193 4.320 -0.002 0.000 0.215 165 A C 2.199 180.113 177.584 0.549 0.000 1.191 165 A CA 1.699 54.075 52.037 0.566 0.000 0.613 165 A CB -0.572 18.645 19.000 0.362 0.000 0.829 165 A HN 0.481 nan 8.150 nan 0.000 0.442 166 L N -0.330 121.091 121.223 0.331 0.000 2.131 166 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 166 L C 2.677 179.593 176.870 0.077 0.000 1.092 166 L CA 1.214 56.203 54.840 0.249 0.000 0.759 166 L CB -0.410 41.781 42.059 0.220 0.000 0.903 166 L HN 0.312 nan 8.230 nan 0.000 0.435 167 S N 0.183 115.873 115.700 -0.016 0.000 2.442 167 S HA -0.123 4.346 4.470 -0.002 0.000 0.236 167 S C 1.932 176.129 174.600 -0.673 0.000 1.007 167 S CA 1.055 59.058 58.200 -0.327 0.000 0.965 167 S CB -0.383 62.765 63.200 -0.086 0.000 0.773 167 S HN 0.631 nan 8.310 nan 0.000 0.504 168 G N 0.843 109.469 108.800 -0.290 0.000 2.586 168 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.215 168 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.215 168 G C 1.236 175.795 174.900 -0.568 0.000 1.128 168 G CA 0.645 45.399 45.100 -0.577 0.000 0.774 168 G HN 0.553 nan 8.290 nan 0.000 0.543 169 G N -0.487 108.127 108.800 -0.311 0.000 2.498 169 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.219 169 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.219 169 G C 1.089 175.875 174.900 -0.191 0.000 1.119 169 G CA 0.248 45.291 45.100 -0.095 0.000 0.766 169 G HN 0.679 nan 8.290 nan 0.000 0.552 170 H N -0.456 118.216 119.070 -0.663 0.000 2.607 170 H HA 0.142 4.697 4.556 -0.003 0.000 0.288 170 H C 1.948 177.023 175.328 -0.422 0.000 1.058 170 H CA 0.157 55.763 56.048 -0.737 0.000 1.178 170 H CB 0.473 29.673 29.762 -0.936 0.000 1.340 170 H HN 0.240 nan 8.280 nan 0.000 0.591 171 T N 0.654 115.007 114.554 -0.335 0.000 3.113 171 T HA -0.006 4.342 4.350 -0.002 0.000 0.256 171 T C -0.187 174.529 174.700 0.028 0.000 1.131 171 T CA 0.126 62.064 62.100 -0.270 0.000 1.074 171 T CB -0.011 68.462 68.868 -0.660 0.000 0.944 171 T HN 0.329 nan 8.240 nan 0.000 0.516 172 F N -1.405 118.520 119.950 -0.041 0.000 2.745 172 F HA 0.734 5.260 4.527 -0.002 0.000 0.316 172 F C 0.059 175.925 175.800 0.109 0.000 1.155 172 F CA -1.864 56.174 58.000 0.063 0.000 0.937 172 F CB 0.809 39.865 39.000 0.092 0.000 1.361 172 F HN 0.134 nan 8.300 nan 0.000 0.472 173 G N 1.438 110.321 108.800 0.139 0.000 2.655 173 G HA2 0.171 4.129 3.960 -0.002 0.000 0.680 173 G HA3 0.171 4.129 3.960 -0.002 0.000 0.680 173 G C -1.793 173.257 174.900 0.250 0.000 1.302 173 G CA -0.646 44.492 45.100 0.062 0.000 0.872 173 G HN 0.922 nan 8.290 nan 0.000 0.540 174 K N -0.461 120.068 120.400 0.215 0.000 2.400 174 K HA 0.665 4.984 4.320 -0.002 0.000 0.246 174 K C -0.430 176.181 176.600 0.018 0.000 0.995 174 K CA -1.021 55.322 56.287 0.094 0.000 0.840 174 K CB 2.449 34.965 32.500 0.027 0.000 1.293 174 K HN 0.744 nan 8.250 nan 0.000 0.445 175 N N 0.498 119.048 118.700 -0.249 0.000 2.235 175 N HA 0.099 4.838 4.740 -0.002 0.000 0.293 175 N C -1.468 174.003 175.510 -0.064 0.000 1.083 175 N CA -0.478 52.422 53.050 -0.249 0.000 0.801 175 N CB 1.807 39.802 38.487 -0.819 0.000 1.559 175 N HN 0.383 nan 8.380 nan 0.000 0.472 176 Q N 1.571 121.450 119.800 0.132 0.000 2.327 176 Q HA 0.208 4.546 4.340 -0.002 0.000 0.254 176 Q C 0.632 176.612 176.000 -0.032 0.000 0.952 176 Q CA -0.607 55.219 55.803 0.039 0.000 0.884 176 Q CB 1.112 29.845 28.738 -0.008 0.000 1.224 176 Q HN 0.745 nan 8.270 nan 0.000 0.422 177 c N 1.669 120.228 118.600 -0.070 0.000 2.391 177 c HA -0.232 4.337 4.570 -0.002 0.000 0.276 177 c C 2.500 176.540 174.090 -0.083 0.000 1.217 177 c CA 1.527 57.819 56.329 -0.061 0.000 1.766 177 c CB -1.119 41.367 42.510 -0.042 0.000 2.046 177 c HN 0.984 nan 8.230 nan 0.000 0.475 178 R N 0.138 120.517 120.500 -0.201 0.000 2.185 178 R HA -0.191 4.148 4.340 -0.002 0.000 0.247 178 R C 1.443 177.582 176.300 -0.268 0.000 1.159 178 R CA 2.183 58.108 56.100 -0.292 0.000 0.988 178 R CB -0.830 29.178 30.300 -0.488 0.000 0.871 178 R HN 0.432 nan 8.270 nan 0.000 0.458 179 F N 1.069 121.054 119.950 0.058 0.000 2.797 179 F HA 0.232 4.757 4.527 -0.003 0.000 0.302 179 F C 1.633 177.480 175.800 0.079 0.000 1.130 179 F CA -0.107 57.943 58.000 0.083 0.000 1.387 179 F CB 0.223 39.245 39.000 0.038 0.000 1.107 179 F HN 0.121 nan 8.300 nan 0.000 0.577 180 I N -5.262 115.402 120.570 0.156 0.000 4.338 180 I HA 0.107 4.275 4.170 -0.002 0.000 0.329 180 I C 1.619 177.777 176.117 0.068 0.000 1.378 180 I CA -0.003 61.354 61.300 0.096 0.000 1.170 180 I CB -0.099 37.895 38.000 -0.009 0.000 1.206 180 I HN -0.209 nan 8.210 nan 0.000 0.432 181 M N 2.697 122.357 119.600 0.100 0.000 2.106 181 M HA -0.191 4.288 4.480 -0.002 0.000 0.259 181 M C 1.985 178.397 176.300 0.186 0.000 1.068 181 M CA 2.232 57.627 55.300 0.157 0.000 1.100 181 M CB -1.125 31.572 32.600 0.162 0.000 1.351 181 M HN 0.582 nan 8.290 nan 0.000 0.404 182 D N -0.249 120.267 120.400 0.194 0.000 2.117 182 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 182 D C 1.914 178.385 176.300 0.284 0.000 0.987 182 D CA 1.252 55.393 54.000 0.236 0.000 0.829 182 D CB -0.761 40.184 40.800 0.242 0.000 0.961 182 D HN 0.369 nan 8.370 nan 0.000 0.460 183 R N -0.224 120.411 120.500 0.225 0.000 2.193 183 R HA 0.081 4.420 4.340 -0.002 0.000 0.229 183 R C 2.337 178.567 176.300 -0.117 0.000 1.110 183 R CA 0.607 56.724 56.100 0.029 0.000 0.988 183 R CB -0.069 30.180 30.300 -0.084 0.000 0.871 183 R HN 0.325 nan 8.270 nan 0.000 0.458 184 L N -1.931 119.175 121.223 -0.195 0.000 2.298 184 L HA 0.034 4.372 4.340 -0.002 0.000 0.209 184 L C 1.086 177.565 176.870 -0.650 0.000 1.084 184 L CA 0.773 55.296 54.840 -0.528 0.000 0.816 184 L CB 0.093 41.641 42.059 -0.852 0.000 0.967 184 L HN 0.134 nan 8.230 nan 0.000 0.460 185 Y N -2.056 118.271 120.300 0.046 0.000 2.572 185 Y HA 0.235 4.783 4.550 -0.003 0.000 0.274 185 Y C 0.676 176.613 175.900 0.062 0.000 1.135 185 Y CA -0.676 57.449 58.100 0.041 0.000 1.230 185 Y CB 0.489 38.963 38.460 0.024 0.000 1.293 185 Y HN 0.035 nan 8.280 nan 0.000 0.501 186 N N 0.215 119.052 118.700 0.228 0.000 2.751 186 N HA 0.086 4.825 4.740 -0.002 0.000 0.238 186 N C -1.913 173.706 175.510 0.182 0.000 1.351 186 N CA -0.323 52.830 53.050 0.170 0.000 0.751 186 N CB -0.159 38.403 38.487 0.124 0.000 1.342 186 N HN 0.012 nan 8.380 nan 0.000 0.540 187 F N 2.649 122.626 119.950 0.046 0.000 2.438 187 F HA 0.349 4.875 4.527 -0.003 0.000 0.356 187 F C 1.055 176.881 175.800 0.044 0.000 1.099 187 F CA 0.303 58.330 58.000 0.046 0.000 1.185 187 F CB 0.636 39.658 39.000 0.037 0.000 1.115 187 F HN 0.493 nan 8.300 nan 0.000 0.526 188 S N 4.906 120.216 115.700 -0.649 0.000 3.587 188 S HA -0.284 4.185 4.470 -0.002 0.000 0.337 188 S C 0.211 174.701 174.600 -0.184 0.000 1.119 188 S CA 0.894 58.805 58.200 -0.481 0.000 0.976 188 S CB -1.701 61.174 63.200 -0.541 0.000 0.922 188 S HN 0.924 nan 8.310 nan 0.000 0.503 189 N N -1.732 116.904 118.700 -0.107 0.000 2.747 189 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 189 N C 0.615 176.117 175.510 -0.012 0.000 1.107 189 N CA 1.483 54.507 53.050 -0.044 0.000 0.707 189 N CB -1.964 36.492 38.487 -0.052 0.000 1.054 189 N HN 0.949 nan 8.380 nan 0.000 0.555 190 T N -4.619 109.944 114.554 0.015 0.000 3.054 190 T HA 0.403 4.751 4.350 -0.002 0.000 0.255 190 T C 1.435 176.170 174.700 0.057 0.000 1.035 190 T CA 1.071 63.196 62.100 0.042 0.000 0.941 190 T CB 0.688 69.598 68.868 0.071 0.000 1.026 190 T HN 0.650 nan 8.240 nan 0.000 0.533 191 G N 1.428 110.266 108.800 0.064 0.000 2.196 191 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.268 191 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.268 191 G C -0.073 174.882 174.900 0.091 0.000 0.975 191 G CA 0.787 45.930 45.100 0.072 0.000 0.648 191 G HN 0.659 nan 8.290 nan 0.000 0.538 192 L N 0.840 122.125 121.223 0.104 0.000 2.341 192 L HA 0.564 4.902 4.340 -0.002 0.000 0.267 192 L C -1.879 175.066 176.870 0.125 0.000 1.009 192 L CA -2.658 52.242 54.840 0.099 0.000 0.819 192 L CB 2.199 44.308 42.059 0.083 0.000 1.323 192 L HN -0.142 nan 8.230 nan 0.000 0.425 193 P HA -0.006 nan 4.420 nan 0.000 0.273 193 P C -1.047 176.245 177.300 -0.013 0.000 1.250 193 P CA -0.323 62.782 63.100 0.008 0.000 0.793 193 P CB 0.583 32.236 31.700 -0.079 0.000 1.011 194 D N 1.462 121.741 120.400 -0.202 0.000 2.434 194 D HA 0.013 4.651 4.640 -0.002 0.000 0.252 194 D C -1.197 174.963 176.300 -0.234 0.000 1.185 194 D CA -1.781 51.918 54.000 -0.503 0.000 0.886 194 D CB 0.287 40.509 40.800 -0.963 0.000 1.148 194 D HN 0.177 nan 8.370 nan 0.000 0.483 195 P HA -0.069 nan 4.420 nan 0.000 0.234 195 P C 0.716 177.982 177.300 -0.057 0.000 1.167 195 P CA 0.778 63.846 63.100 -0.053 0.000 0.763 195 P CB -0.067 31.635 31.700 0.004 0.000 0.835 196 T N -3.621 110.874 114.554 -0.100 0.000 3.163 196 T HA 0.230 4.579 4.350 -0.002 0.000 0.252 196 T C 0.386 175.050 174.700 -0.061 0.000 1.056 196 T CA -0.432 61.636 62.100 -0.054 0.000 0.947 196 T CB -0.404 68.441 68.868 -0.037 0.000 1.016 196 T HN -0.127 nan 8.240 nan 0.000 0.554 197 L N 3.026 124.196 121.223 -0.089 0.000 2.282 197 L HA 0.457 4.795 4.340 -0.002 0.000 0.288 197 L C -0.102 176.755 176.870 -0.021 0.000 1.033 197 L CA -1.185 53.616 54.840 -0.064 0.000 0.807 197 L CB 0.905 42.886 42.059 -0.130 0.000 1.209 197 L HN 0.184 nan 8.230 nan 0.000 0.423 198 N N 2.419 121.138 118.700 0.033 0.000 2.365 198 N HA -0.115 4.624 4.740 -0.002 0.000 0.265 198 N C 0.917 176.451 175.510 0.039 0.000 1.288 198 N CA 0.887 53.961 53.050 0.040 0.000 0.869 198 N CB 1.038 39.560 38.487 0.059 0.000 1.071 198 N HN 0.870 nan 8.380 nan 0.000 0.480 199 T N 0.131 114.691 114.554 0.010 0.000 2.759 199 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 199 T C 1.877 176.585 174.700 0.013 0.000 1.042 199 T CA 2.010 64.109 62.100 -0.002 0.000 1.140 199 T CB -0.662 68.203 68.868 -0.005 0.000 0.864 199 T HN 0.665 nan 8.240 nan 0.000 0.455 200 T N -1.242 113.332 114.554 0.033 0.000 2.857 200 T HA -0.082 4.266 4.350 -0.002 0.000 0.266 200 T C 1.822 176.580 174.700 0.097 0.000 1.048 200 T CA 0.721 62.847 62.100 0.043 0.000 1.139 200 T CB -0.804 68.082 68.868 0.030 0.000 0.874 200 T HN 0.342 nan 8.240 nan 0.000 0.455 201 Y N 1.844 122.111 120.300 -0.055 0.000 2.314 201 Y HA 0.230 4.778 4.550 -0.003 0.000 0.293 201 Y C 2.067 177.925 175.900 -0.070 0.000 1.129 201 Y CA -0.033 58.030 58.100 -0.062 0.000 1.201 201 Y CB -0.722 37.695 38.460 -0.072 0.000 0.999 201 Y HN 0.276 nan 8.280 nan 0.000 0.541 202 L N 0.175 121.357 121.223 -0.069 0.000 2.131 202 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 202 L C 2.104 178.884 176.870 -0.151 0.000 1.092 202 L CA 1.755 56.487 54.840 -0.179 0.000 0.759 202 L CB -0.662 41.319 42.059 -0.129 0.000 0.903 202 L HN 0.098 nan 8.230 nan 0.000 0.435 203 Q N -0.617 119.142 119.800 -0.069 0.000 2.016 203 Q HA -0.140 4.198 4.340 -0.002 0.000 0.200 203 Q C 2.222 178.194 176.000 -0.046 0.000 0.978 203 Q CA 2.494 58.273 55.803 -0.041 0.000 0.833 203 Q CB -0.775 27.959 28.738 -0.006 0.000 0.895 203 Q HN 0.531 nan 8.270 nan 0.000 0.427 204 T N 0.978 115.514 114.554 -0.029 0.000 2.635 204 T HA -0.151 4.197 4.350 -0.002 0.000 0.267 204 T C 1.768 176.411 174.700 -0.096 0.000 1.040 204 T CA 1.347 63.435 62.100 -0.019 0.000 1.156 204 T CB -0.386 68.530 68.868 0.080 0.000 0.863 204 T HN 0.180 nan 8.240 nan 0.000 0.430 205 L N 0.145 121.228 121.223 -0.233 0.000 2.046 205 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 205 L C 2.882 179.655 176.870 -0.161 0.000 1.077 205 L CA 1.398 56.072 54.840 -0.276 0.000 0.747 205 L CB -0.477 41.306 42.059 -0.460 0.000 0.896 205 L HN 0.153 nan 8.230 nan 0.000 0.432 206 R N -0.211 120.205 120.500 -0.141 0.000 2.152 206 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 206 R C 2.300 178.622 176.300 0.037 0.000 1.117 206 R CA 1.040 57.117 56.100 -0.037 0.000 0.981 206 R CB -0.401 29.881 30.300 -0.029 0.000 0.870 206 R HN 0.430 nan 8.270 nan 0.000 0.451 207 G N 0.187 108.984 108.800 -0.004 0.000 2.403 207 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.216 207 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.216 207 G C 1.294 176.197 174.900 0.004 0.000 1.154 207 G CA 0.226 45.331 45.100 0.008 0.000 0.784 207 G HN 0.152 nan 8.290 nan 0.000 0.538 208 L N -0.209 121.004 121.223 -0.016 0.000 2.179 208 L HA 0.150 4.488 4.340 -0.002 0.000 0.208 208 L C 0.608 177.473 176.870 -0.008 0.000 1.096 208 L CA 0.173 55.002 54.840 -0.018 0.000 0.779 208 L CB 0.174 42.209 42.059 -0.040 0.000 0.922 208 L HN 0.108 nan 8.230 nan 0.000 0.443 209 c N 0.652 119.256 118.600 0.007 0.000 2.955 209 c HA 0.381 4.949 4.570 -0.002 0.000 0.262 209 c C -2.193 171.976 174.090 0.131 0.000 1.279 209 c CA -1.722 54.634 56.329 0.044 0.000 1.615 209 c CB -0.500 42.028 42.510 0.030 0.000 1.755 209 c HN 0.052 nan 8.230 nan 0.000 0.452 210 P HA 0.020 nan 4.420 nan 0.000 0.269 210 P C 1.061 178.346 177.300 -0.026 0.000 1.209 210 P CA -0.127 63.010 63.100 0.061 0.000 0.776 210 P CB 0.565 32.270 31.700 0.008 0.000 0.876 211 L N 2.788 123.863 121.223 -0.246 0.000 2.137 211 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 211 L C 1.070 177.793 176.870 -0.244 0.000 1.085 211 L CA 2.057 56.577 54.840 -0.534 0.000 0.760 211 L CB -0.894 40.720 42.059 -0.743 0.000 0.893 211 L HN 0.395 nan 8.230 nan 0.000 0.434 212 N N -0.851 117.760 118.700 -0.148 0.000 2.200 212 N HA 0.157 4.895 4.740 -0.002 0.000 0.224 212 N C 0.736 176.212 175.510 -0.057 0.000 1.179 212 N CA 0.626 53.620 53.050 -0.094 0.000 0.877 212 N CB 0.524 38.962 38.487 -0.082 0.000 1.072 212 N HN 0.396 nan 8.380 nan 0.000 0.519 213 G N 0.870 109.642 108.800 -0.046 0.000 2.486 213 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.272 213 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.272 213 G C 0.227 175.112 174.900 -0.025 0.000 1.426 213 G CA -0.234 44.850 45.100 -0.026 0.000 1.058 213 G HN 0.158 nan 8.290 nan 0.000 0.531 214 N N -0.019 118.669 118.700 -0.020 0.000 2.399 214 N HA 0.097 4.835 4.740 -0.002 0.000 0.259 214 N C 1.524 177.017 175.510 -0.030 0.000 1.160 214 N CA -0.104 52.933 53.050 -0.022 0.000 0.946 214 N CB 0.479 38.956 38.487 -0.017 0.000 1.156 214 N HN 0.332 nan 8.380 nan 0.000 0.489 215 L N 1.696 122.895 121.223 -0.040 0.000 2.265 215 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 215 L C 1.336 178.154 176.870 -0.086 0.000 1.117 215 L CA 0.799 55.600 54.840 -0.065 0.000 0.782 215 L CB -0.139 41.874 42.059 -0.078 0.000 0.914 215 L HN 0.501 nan 8.230 nan 0.000 0.441 216 S N -0.405 115.261 115.700 -0.057 0.000 2.575 216 S HA 0.236 4.704 4.470 -0.002 0.000 0.215 216 S C 0.958 175.542 174.600 -0.027 0.000 0.966 216 S CA -0.098 58.075 58.200 -0.045 0.000 0.911 216 S CB -0.013 63.174 63.200 -0.021 0.000 0.780 216 S HN 0.350 nan 8.310 nan 0.000 0.514 217 A N 1.702 124.504 122.820 -0.029 0.000 2.498 217 A HA 0.406 4.725 4.320 -0.002 0.000 0.239 217 A C 0.048 177.616 177.584 -0.025 0.000 1.068 217 A CA 0.063 52.087 52.037 -0.021 0.000 0.766 217 A CB -0.033 18.955 19.000 -0.021 0.000 1.003 217 A HN 0.467 nan 8.150 nan 0.000 0.497 218 L N 2.451 123.662 121.223 -0.019 0.000 2.325 218 L HA 0.581 4.919 4.340 -0.002 0.000 0.279 218 L C -0.373 176.473 176.870 -0.041 0.000 1.054 218 L CA -0.654 54.171 54.840 -0.025 0.000 0.804 218 L CB 1.493 43.548 42.059 -0.008 0.000 1.200 218 L HN 0.430 nan 8.230 nan 0.000 0.436 219 V N 0.672 120.540 119.914 -0.076 0.000 2.789 219 V HA 0.277 4.395 4.120 -0.002 0.000 0.311 219 V C -0.776 175.255 176.094 -0.104 0.000 1.073 219 V CA -0.922 61.325 62.300 -0.089 0.000 0.921 219 V CB 2.295 34.040 31.823 -0.130 0.000 1.009 219 V HN 0.599 nan 8.190 nan 0.000 0.426 220 D N 1.929 122.310 120.400 -0.031 0.000 2.390 220 D HA 0.182 4.821 4.640 -0.002 0.000 0.249 220 D C 0.579 176.895 176.300 0.026 0.000 1.144 220 D CA 0.164 54.181 54.000 0.028 0.000 0.880 220 D CB 0.937 41.779 40.800 0.070 0.000 1.182 220 D HN 0.402 nan 8.370 nan 0.000 0.451 221 F N 0.677 120.650 119.950 0.039 0.000 2.186 221 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 221 F C 1.317 177.164 175.800 0.078 0.000 1.090 221 F CA 0.995 59.014 58.000 0.032 0.000 1.307 221 F CB 0.251 39.249 39.000 -0.003 0.000 1.019 221 F HN 0.210 nan 8.300 nan 0.000 0.489 222 D N 0.166 120.726 120.400 0.268 0.000 2.453 222 D HA 0.138 4.776 4.640 -0.002 0.000 0.238 222 D C 0.945 177.290 176.300 0.076 0.000 1.088 222 D CA -0.237 53.853 54.000 0.150 0.000 0.854 222 D CB 0.879 41.756 40.800 0.127 0.000 1.076 222 D HN 0.251 nan 8.370 nan 0.000 0.533 223 L N 1.778 123.009 121.223 0.013 0.000 2.456 223 L HA 0.138 4.477 4.340 -0.002 0.000 0.224 223 L C 1.648 178.492 176.870 -0.044 0.000 1.148 223 L CA 0.416 55.241 54.840 -0.024 0.000 0.825 223 L CB 0.122 42.094 42.059 -0.146 0.000 0.937 223 L HN 0.121 nan 8.230 nan 0.000 0.450 224 R N 0.847 121.317 120.500 -0.050 0.000 2.048 224 R HA 0.084 4.422 4.340 -0.002 0.000 0.221 224 R C 0.460 176.755 176.300 -0.008 0.000 1.174 224 R CA 1.395 57.468 56.100 -0.045 0.000 0.971 224 R CB -0.027 30.233 30.300 -0.067 0.000 0.863 224 R HN 0.510 nan 8.270 nan 0.000 0.439 225 T N -1.371 113.189 114.554 0.009 0.000 3.241 225 T HA 0.315 4.664 4.350 -0.002 0.000 0.387 225 T C -2.468 172.276 174.700 0.073 0.000 1.451 225 T CA -1.909 60.213 62.100 0.037 0.000 1.363 225 T CB 1.546 70.433 68.868 0.032 0.000 1.074 225 T HN -0.120 nan 8.240 nan 0.000 0.598 226 P HA -0.112 nan 4.420 nan 0.000 0.218 226 P C 1.420 178.828 177.300 0.180 0.000 1.146 226 P CA 1.321 64.496 63.100 0.125 0.000 0.813 226 P CB 0.054 31.809 31.700 0.092 0.000 0.778 227 T N -6.140 108.519 114.554 0.175 0.000 3.058 227 T HA 0.279 4.627 4.350 -0.002 0.000 0.278 227 T C 0.404 175.275 174.700 0.284 0.000 0.974 227 T CA -0.224 62.018 62.100 0.237 0.000 0.893 227 T CB -0.431 68.527 68.868 0.151 0.000 1.138 227 T HN -0.106 nan 8.240 nan 0.000 0.529 228 I N 2.228 122.914 120.570 0.194 0.000 2.331 228 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 228 I C -0.594 175.577 176.117 0.090 0.000 0.998 228 I CA -1.228 60.166 61.300 0.157 0.000 1.267 228 I CB 1.174 39.239 38.000 0.108 0.000 1.386 228 I HN 0.135 nan 8.210 nan 0.000 0.476 229 F N 7.979 127.869 119.950 -0.099 0.000 2.439 229 F HA 0.210 4.735 4.527 -0.002 0.000 0.356 229 F C -0.024 175.789 175.800 0.021 0.000 1.161 229 F CA -0.129 57.694 58.000 -0.295 0.000 1.151 229 F CB -0.291 38.393 39.000 -0.526 0.000 1.222 229 F HN 0.577 nan 8.300 nan 0.000 0.558 230 D N 2.435 122.747 120.400 -0.147 0.000 2.812 230 D HA 0.153 4.792 4.640 -0.002 0.000 0.318 230 D C -0.190 176.086 176.300 -0.040 0.000 1.234 230 D CA -0.720 53.349 54.000 0.115 0.000 0.989 230 D CB 0.117 40.964 40.800 0.077 0.000 1.442 230 D HN 0.225 nan 8.370 nan 0.000 0.537 231 N N -0.455 118.221 118.700 -0.040 0.000 2.370 231 N HA -0.041 4.698 4.740 -0.002 0.000 0.198 231 N C 0.597 176.047 175.510 -0.099 0.000 1.156 231 N CA -0.096 52.845 53.050 -0.182 0.000 0.839 231 N CB 0.044 38.456 38.487 -0.126 0.000 0.989 231 N HN 0.162 nan 8.380 nan 0.000 0.468 232 K N 0.536 120.874 120.400 -0.103 0.000 2.211 232 K HA -0.171 4.147 4.320 -0.002 0.000 0.204 232 K C 1.314 177.833 176.600 -0.136 0.000 1.047 232 K CA 0.630 56.860 56.287 -0.096 0.000 0.935 232 K CB -0.751 31.706 32.500 -0.072 0.000 0.728 232 K HN 0.452 nan 8.250 nan 0.000 0.452 233 Y N 0.352 120.441 120.300 -0.351 0.000 2.207 233 Y HA -0.293 4.256 4.550 -0.002 0.000 0.287 233 Y C 1.676 177.260 175.900 -0.526 0.000 1.156 233 Y CA 1.598 59.419 58.100 -0.464 0.000 1.182 233 Y CB -0.305 37.754 38.460 -0.668 0.000 0.979 233 Y HN 0.022 nan 8.280 nan 0.000 0.521 234 Y N -1.309 118.826 120.300 -0.276 0.000 2.395 234 Y HA -0.094 4.455 4.550 -0.002 0.000 0.293 234 Y C 2.436 178.141 175.900 -0.324 0.000 1.123 234 Y CA 1.135 59.045 58.100 -0.316 0.000 1.227 234 Y CB -0.653 37.717 38.460 -0.151 0.000 1.012 234 Y HN -0.024 nan 8.280 nan 0.000 0.552 235 V N 0.363 120.186 119.914 -0.151 0.000 2.358 235 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 235 V C 1.852 177.781 176.094 -0.274 0.000 1.047 235 V CA 1.827 64.019 62.300 -0.181 0.000 1.035 235 V CB -0.556 31.186 31.823 -0.135 0.000 0.658 235 V HN 0.439 nan 8.190 nan 0.000 0.452 236 N N 0.643 119.158 118.700 -0.309 0.000 2.104 236 N HA -0.121 4.617 4.740 -0.002 0.000 0.190 236 N C 1.811 177.090 175.510 -0.386 0.000 1.024 236 N CA 1.396 54.247 53.050 -0.333 0.000 0.853 236 N CB -0.520 37.776 38.487 -0.318 0.000 1.008 236 N HN 0.405 nan 8.380 nan 0.000 0.424 237 L N 1.143 122.076 121.223 -0.484 0.000 2.042 237 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 237 L C 2.031 178.433 176.870 -0.781 0.000 1.076 237 L CA 1.218 55.749 54.840 -0.514 0.000 0.749 237 L CB -0.491 41.280 42.059 -0.479 0.000 0.893 237 L HN 0.186 nan 8.230 nan 0.000 0.432 238 E N 0.144 119.826 120.200 -0.863 0.000 2.265 238 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 238 E C 1.277 177.547 176.600 -0.549 0.000 0.996 238 E CA 0.904 56.685 56.400 -1.033 0.000 0.832 238 E CB 0.096 29.466 29.700 -0.549 0.000 0.756 238 E HN 0.566 nan 8.360 nan 0.000 0.491 239 E N 0.052 120.023 120.200 -0.381 0.000 2.465 239 E HA 0.048 4.396 4.350 -0.002 0.000 0.195 239 E C -0.418 176.076 176.600 -0.177 0.000 1.028 239 E CA -0.074 56.189 56.400 -0.229 0.000 0.899 239 E CB 0.523 30.100 29.700 -0.206 0.000 1.032 239 E HN 0.150 nan 8.360 nan 0.000 0.468 240 Q N 0.231 119.911 119.800 -0.201 0.000 2.487 240 Q HA -0.211 4.127 4.340 -0.002 0.000 0.279 240 Q C -0.011 175.955 176.000 -0.057 0.000 1.228 240 Q CA 0.681 56.426 55.803 -0.098 0.000 0.873 240 Q CB -1.480 27.238 28.738 -0.033 0.000 1.260 240 Q HN 0.185 nan 8.270 nan 0.000 0.471 241 K N 0.078 120.404 120.400 -0.123 0.000 2.618 241 K HA 0.228 4.547 4.320 -0.002 0.000 0.207 241 K C 0.589 177.182 176.600 -0.012 0.000 1.058 241 K CA 0.227 56.468 56.287 -0.078 0.000 1.086 241 K CB 0.951 33.206 32.500 -0.410 0.000 0.827 241 K HN 0.273 nan 8.250 nan 0.000 0.481 242 G N 1.054 109.832 108.800 -0.035 0.000 2.380 242 G HA2 0.057 4.016 3.960 -0.002 0.000 0.262 242 G HA3 0.057 4.016 3.960 -0.002 0.000 0.262 242 G C 0.750 175.709 174.900 0.098 0.000 1.243 242 G CA -0.449 44.636 45.100 -0.024 0.000 0.865 242 G HN 0.138 nan 8.290 nan 0.000 0.513 243 L N 3.501 124.814 121.223 0.150 0.000 1.976 243 L HA 0.102 4.441 4.340 -0.002 0.000 0.209 243 L C 1.547 178.432 176.870 0.026 0.000 1.071 243 L CA 1.523 56.405 54.840 0.070 0.000 0.746 243 L CB -0.534 41.501 42.059 -0.039 0.000 0.890 243 L HN 0.649 nan 8.230 nan 0.000 0.432 244 I N -3.639 116.997 120.570 0.110 0.000 2.676 244 I HA 0.223 4.391 4.170 -0.002 0.000 0.309 244 I C 1.295 177.496 176.117 0.140 0.000 0.990 244 I CA -0.613 60.759 61.300 0.119 0.000 1.168 244 I CB 1.004 39.099 38.000 0.159 0.000 1.343 244 I HN 0.259 nan 8.210 nan 0.000 0.482 245 Q N 2.435 122.326 119.800 0.152 0.000 2.062 245 Q HA -0.240 4.099 4.340 -0.002 0.000 0.209 245 Q C 2.018 178.128 176.000 0.182 0.000 0.996 245 Q CA 3.318 59.224 55.803 0.173 0.000 0.859 245 Q CB -0.051 28.863 28.738 0.293 0.000 0.920 245 Q HN 0.974 nan 8.270 nan 0.000 0.415 246 S N -0.059 115.756 115.700 0.192 0.000 2.440 246 S HA -0.166 4.303 4.470 -0.002 0.000 0.238 246 S C 1.230 175.941 174.600 0.186 0.000 1.010 246 S CA 1.313 59.622 58.200 0.182 0.000 0.972 246 S CB -0.192 63.097 63.200 0.149 0.000 0.774 246 S HN 0.380 nan 8.310 nan 0.000 0.501 247 D N 1.453 121.983 120.400 0.217 0.000 2.085 247 D HA -0.025 4.613 4.640 -0.002 0.000 0.199 247 D C 2.131 178.501 176.300 0.116 0.000 0.981 247 D CA 1.236 55.378 54.000 0.236 0.000 0.834 247 D CB -0.591 40.380 40.800 0.286 0.000 0.992 247 D HN 0.368 nan 8.370 nan 0.000 0.457 248 Q N 0.984 120.836 119.800 0.086 0.000 2.291 248 Q HA -0.090 4.248 4.340 -0.002 0.000 0.205 248 Q C 1.524 177.591 176.000 0.113 0.000 0.970 248 Q CA 1.140 56.980 55.803 0.062 0.000 0.876 248 Q CB -0.100 28.658 28.738 0.034 0.000 0.935 248 Q HN 0.344 nan 8.270 nan 0.000 0.455 249 E N -0.575 119.697 120.200 0.121 0.000 2.268 249 E HA -0.114 4.234 4.350 -0.002 0.000 0.195 249 E C 1.533 178.200 176.600 0.111 0.000 0.995 249 E CA 0.574 57.046 56.400 0.120 0.000 0.836 249 E CB -0.046 29.735 29.700 0.135 0.000 0.763 249 E HN 0.400 nan 8.360 nan 0.000 0.491 250 L N -0.441 120.859 121.223 0.129 0.000 2.362 250 L HA -0.113 4.226 4.340 -0.002 0.000 0.219 250 L C 1.910 178.877 176.870 0.160 0.000 1.134 250 L CA 0.810 55.728 54.840 0.130 0.000 0.807 250 L CB -0.080 42.078 42.059 0.164 0.000 0.927 250 L HN 0.160 nan 8.230 nan 0.000 0.447 251 F N -1.605 118.345 119.950 -0.000 0.000 2.667 251 F HA 0.088 4.614 4.527 -0.003 0.000 0.288 251 F C 2.142 177.933 175.800 -0.014 0.000 1.086 251 F CA 0.278 58.268 58.000 -0.017 0.000 1.297 251 F CB 0.449 39.426 39.000 -0.038 0.000 1.059 251 F HN -0.210 nan 8.300 nan 0.000 0.624 252 S N -0.580 115.209 115.700 0.150 0.000 2.524 252 S HA 0.093 4.562 4.470 -0.002 0.000 0.215 252 S C 0.681 175.292 174.600 0.017 0.000 0.986 252 S CA 0.208 58.447 58.200 0.065 0.000 0.911 252 S CB -0.110 63.169 63.200 0.132 0.000 0.805 252 S HN 0.263 nan 8.310 nan 0.000 0.501 253 S N 3.173 118.889 115.700 0.027 0.000 2.564 253 S HA 0.156 4.625 4.470 -0.002 0.000 0.278 253 S C -1.507 173.089 174.600 -0.006 0.000 1.333 253 S CA -1.247 56.971 58.200 0.031 0.000 1.048 253 S CB 0.791 64.022 63.200 0.051 0.000 0.900 253 S HN 0.068 nan 8.310 nan 0.000 0.505 254 P HA -0.076 nan 4.420 nan 0.000 0.228 254 P C 0.597 177.887 177.300 -0.017 0.000 1.151 254 P CA 0.814 63.907 63.100 -0.011 0.000 0.770 254 P CB -0.124 31.579 31.700 0.005 0.000 0.786 255 N N -0.078 118.618 118.700 -0.007 0.000 2.236 255 N HA 0.073 4.811 4.740 -0.002 0.000 0.196 255 N C 1.013 176.511 175.510 -0.020 0.000 1.114 255 N CA -0.040 53.005 53.050 -0.008 0.000 0.859 255 N CB 0.192 38.685 38.487 0.009 0.000 0.982 255 N HN -0.077 nan 8.380 nan 0.000 0.493 256 A N 0.289 123.087 122.820 -0.037 0.000 2.268 256 A HA 0.065 4.383 4.320 -0.002 0.000 0.221 256 A C 1.663 179.197 177.584 -0.085 0.000 1.287 256 A CA 0.268 52.270 52.037 -0.057 0.000 0.902 256 A CB -0.629 18.323 19.000 -0.080 0.000 0.877 256 A HN 0.240 nan 8.150 nan 0.000 0.487 257 T N 1.290 115.803 114.554 -0.069 0.000 2.665 257 T HA -0.191 4.157 4.350 -0.002 0.000 0.268 257 T C 1.583 176.241 174.700 -0.070 0.000 1.035 257 T CA 1.778 63.834 62.100 -0.073 0.000 1.151 257 T CB -0.305 68.532 68.868 -0.051 0.000 0.862 257 T HN 0.868 nan 8.240 nan 0.000 0.438 258 D N 1.198 121.566 120.400 -0.054 0.000 2.333 258 D HA -0.043 4.596 4.640 -0.002 0.000 0.208 258 D C 1.979 178.243 176.300 -0.060 0.000 0.984 258 D CA 1.207 55.177 54.000 -0.050 0.000 0.873 258 D CB -0.634 40.147 40.800 -0.032 0.000 0.935 258 D HN 0.564 nan 8.370 nan 0.000 0.521 259 T N -1.309 113.211 114.554 -0.056 0.000 3.031 259 T HA 0.147 4.495 4.350 -0.002 0.000 0.254 259 T C 2.358 177.020 174.700 -0.063 0.000 1.060 259 T CA -0.069 62.002 62.100 -0.048 0.000 1.135 259 T CB -0.482 68.382 68.868 -0.007 0.000 0.896 259 T HN 0.051 nan 8.240 nan 0.000 0.472 260 I N 2.413 122.929 120.570 -0.089 0.000 2.151 260 I HA -0.091 4.077 4.170 -0.002 0.000 0.243 260 I C -0.631 175.436 176.117 -0.083 0.000 1.080 260 I CA 1.362 62.597 61.300 -0.109 0.000 1.339 260 I CB -1.012 36.831 38.000 -0.260 0.000 1.039 260 I HN 0.226 nan 8.210 nan 0.000 0.409 261 P HA -0.151 nan 4.420 nan 0.000 0.218 261 P C 1.839 179.013 177.300 -0.209 0.000 1.148 261 P CA 1.432 64.458 63.100 -0.124 0.000 0.822 261 P CB -0.004 31.630 31.700 -0.110 0.000 0.784 262 L N -1.683 119.368 121.223 -0.286 0.000 2.179 262 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 262 L C 2.323 178.757 176.870 -0.727 0.000 1.096 262 L CA 0.867 55.339 54.840 -0.613 0.000 0.779 262 L CB -0.731 41.002 42.059 -0.544 0.000 0.922 262 L HN -0.137 nan 8.230 nan 0.000 0.443 263 V N -0.484 119.264 119.914 -0.276 0.000 2.307 263 V HA -0.200 3.918 4.120 -0.002 0.000 0.245 263 V C 2.692 178.737 176.094 -0.083 0.000 1.045 263 V CA 1.406 63.667 62.300 -0.064 0.000 1.024 263 V CB -0.525 31.442 31.823 0.240 0.000 0.651 263 V HN 0.387 nan 8.190 nan 0.000 0.449 264 R N -0.016 120.465 120.500 -0.032 0.000 2.083 264 R HA -0.151 4.187 4.340 -0.002 0.000 0.237 264 R C 2.667 178.921 176.300 -0.076 0.000 1.137 264 R CA 1.851 57.943 56.100 -0.014 0.000 0.951 264 R CB -1.202 29.101 30.300 0.005 0.000 0.851 264 R HN 0.532 nan 8.270 nan 0.000 0.434 265 S N 0.222 115.822 115.700 -0.166 0.000 2.348 265 S HA -0.107 4.362 4.470 -0.002 0.000 0.221 265 S C 1.831 176.430 174.600 -0.002 0.000 1.033 265 S CA 1.024 59.148 58.200 -0.126 0.000 1.010 265 S CB -0.190 62.875 63.200 -0.225 0.000 0.891 265 S HN 0.191 nan 8.310 nan 0.000 0.442 266 F N 1.976 121.776 119.950 -0.250 0.000 2.269 266 F HA 0.169 4.695 4.527 -0.002 0.000 0.301 266 F C 2.625 178.237 175.800 -0.313 0.000 1.082 266 F CA 0.165 57.928 58.000 -0.395 0.000 1.360 266 F CB -1.494 36.896 39.000 -1.017 0.000 1.041 266 F HN 0.305 nan 8.300 nan 0.000 0.512 267 A N -0.343 122.463 122.820 -0.023 0.000 2.066 267 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 267 A C 1.812 179.389 177.584 -0.011 0.000 1.157 267 A CA 1.279 53.326 52.037 0.017 0.000 0.670 267 A CB -0.501 18.509 19.000 0.015 0.000 0.804 267 A HN 0.351 nan 8.150 nan 0.000 0.453 268 N N -0.871 117.823 118.700 -0.009 0.000 2.184 268 N HA 0.089 4.828 4.740 -0.002 0.000 0.206 268 N C -0.494 175.009 175.510 -0.012 0.000 1.151 268 N CA 0.366 53.407 53.050 -0.015 0.000 0.878 268 N CB 0.792 39.270 38.487 -0.014 0.000 1.014 268 N HN 0.241 nan 8.380 nan 0.000 0.512 269 S N -0.338 115.361 115.700 -0.001 0.000 2.680 269 S HA 0.232 4.701 4.470 -0.002 0.000 0.262 269 S C 0.732 175.303 174.600 -0.049 0.000 1.138 269 S CA -0.447 57.745 58.200 -0.013 0.000 1.072 269 S CB 0.921 64.135 63.200 0.023 0.000 1.097 269 S HN -0.011 nan 8.310 nan 0.000 0.468 270 T N 3.704 118.170 114.554 -0.146 0.000 2.777 270 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 270 T C 1.848 176.277 174.700 -0.451 0.000 1.040 270 T CA 1.547 63.427 62.100 -0.366 0.000 1.141 270 T CB -0.231 68.359 68.868 -0.462 0.000 0.868 270 T HN 0.744 nan 8.240 nan 0.000 0.444 271 Q N 0.424 120.089 119.800 -0.225 0.000 2.096 271 Q HA -0.156 4.182 4.340 -0.002 0.000 0.204 271 Q C 2.169 178.138 176.000 -0.051 0.000 0.982 271 Q CA 1.706 57.446 55.803 -0.106 0.000 0.850 271 Q CB -0.274 28.442 28.738 -0.036 0.000 0.901 271 Q HN 0.448 nan 8.270 nan 0.000 0.422 272 T N 0.902 115.447 114.554 -0.015 0.000 2.777 272 T HA -0.134 4.214 4.350 -0.002 0.000 0.266 272 T C 1.294 175.971 174.700 -0.039 0.000 1.040 272 T CA 1.235 63.369 62.100 0.057 0.000 1.141 272 T CB -0.411 68.558 68.868 0.168 0.000 0.868 272 T HN 0.369 nan 8.240 nan 0.000 0.444 273 F N 1.660 121.408 119.950 -0.336 0.000 2.113 273 F HA 0.024 4.549 4.527 -0.003 0.000 0.297 273 F C 1.698 177.370 175.800 -0.214 0.000 1.103 273 F CA 0.650 58.223 58.000 -0.712 0.000 1.248 273 F CB -0.694 37.987 39.000 -0.532 0.000 0.999 273 F HN 0.047 nan 8.300 nan 0.000 0.475 274 F N 1.199 120.821 119.950 -0.546 0.000 2.171 274 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 274 F C 2.336 177.917 175.800 -0.365 0.000 1.090 274 F CA 1.150 58.836 58.000 -0.523 0.000 1.293 274 F CB -1.712 37.131 39.000 -0.260 0.000 1.013 274 F HN 0.072 nan 8.300 nan 0.000 0.486 275 N N 0.425 119.090 118.700 -0.058 0.000 2.058 275 N HA -0.130 4.609 4.740 -0.002 0.000 0.191 275 N C 2.089 177.518 175.510 -0.135 0.000 1.037 275 N CA 1.652 54.648 53.050 -0.090 0.000 0.848 275 N CB -0.820 37.647 38.487 -0.032 0.000 1.021 275 N HN 0.189 nan 8.380 nan 0.000 0.422 276 A N 0.098 122.841 122.820 -0.129 0.000 1.940 276 A HA -0.143 4.175 4.320 -0.002 0.000 0.219 276 A C 2.148 179.668 177.584 -0.108 0.000 1.176 276 A CA 1.064 53.054 52.037 -0.078 0.000 0.631 276 A CB -0.937 18.029 19.000 -0.057 0.000 0.814 276 A HN 0.331 nan 8.150 nan 0.000 0.446 277 F N 0.377 120.098 119.950 -0.381 0.000 2.146 277 F HA -0.106 4.420 4.527 -0.003 0.000 0.298 277 F C 2.235 177.783 175.800 -0.420 0.000 1.096 277 F CA 1.769 59.554 58.000 -0.360 0.000 1.275 277 F CB -0.188 38.478 39.000 -0.556 0.000 1.008 277 F HN 0.024 nan 8.300 nan 0.000 0.480 278 V N 0.483 120.076 119.914 -0.535 0.000 2.358 278 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 278 V C 2.325 178.046 176.094 -0.621 0.000 1.047 278 V CA 2.185 63.904 62.300 -0.969 0.000 1.035 278 V CB -0.709 30.511 31.823 -1.005 0.000 0.658 278 V HN 0.457 nan 8.190 nan 0.000 0.452 279 E N 0.620 120.603 120.200 -0.362 0.000 2.106 279 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 279 E C 2.113 178.619 176.600 -0.157 0.000 0.984 279 E CA 1.440 57.718 56.400 -0.203 0.000 0.806 279 E CB -0.300 29.333 29.700 -0.111 0.000 0.750 279 E HN 0.527 nan 8.360 nan 0.000 0.458 280 A N 0.865 123.578 122.820 -0.179 0.000 1.898 280 A HA -0.111 4.207 4.320 -0.002 0.000 0.216 280 A C 2.245 179.740 177.584 -0.148 0.000 1.181 280 A CA 1.419 53.393 52.037 -0.105 0.000 0.620 280 A CB -0.403 18.562 19.000 -0.059 0.000 0.819 280 A HN 0.300 nan 8.150 nan 0.000 0.442 281 M N -0.005 119.395 119.600 -0.335 0.000 2.080 281 M HA -0.150 4.328 4.480 -0.002 0.000 0.260 281 M C 1.474 177.765 176.300 -0.014 0.000 1.068 281 M CA 1.609 56.771 55.300 -0.229 0.000 1.109 281 M CB -1.351 31.034 32.600 -0.359 0.000 1.342 281 M HN 0.343 nan 8.290 nan 0.000 0.405 282 D N -0.407 119.975 120.400 -0.030 0.000 2.144 282 D HA -0.115 4.524 4.640 -0.002 0.000 0.199 282 D C 2.162 178.480 176.300 0.029 0.000 0.984 282 D CA 0.999 55.034 54.000 0.058 0.000 0.834 282 D CB -0.222 40.599 40.800 0.034 0.000 0.955 282 D HN 0.321 nan 8.370 nan 0.000 0.465 283 R N -0.132 120.366 120.500 -0.005 0.000 2.081 283 R HA -0.026 4.313 4.340 -0.002 0.000 0.235 283 R C 2.345 178.649 176.300 0.006 0.000 1.131 283 R CA 0.901 57.003 56.100 0.002 0.000 0.960 283 R CB -0.228 30.077 30.300 0.007 0.000 0.856 283 R HN 0.201 nan 8.270 nan 0.000 0.436 284 M N -0.299 119.313 119.600 0.020 0.000 2.175 284 M HA -0.062 4.416 4.480 -0.002 0.000 0.264 284 M C 1.775 178.075 176.300 0.000 0.000 1.063 284 M CA 2.007 57.319 55.300 0.020 0.000 1.119 284 M CB -0.123 32.520 32.600 0.070 0.000 1.377 284 M HN 0.234 nan 8.290 nan 0.000 0.415 285 G N 0.205 109.041 108.800 0.061 0.000 2.708 285 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.210 285 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.210 285 G C 1.035 175.960 174.900 0.042 0.000 1.141 285 G CA 0.350 45.515 45.100 0.109 0.000 0.788 285 G HN 0.515 nan 8.290 nan 0.000 0.531 286 N N 0.143 118.846 118.700 0.005 0.000 2.214 286 N HA 0.166 4.905 4.740 -0.002 0.000 0.214 286 N C -0.013 175.466 175.510 -0.051 0.000 1.132 286 N CA -0.215 52.823 53.050 -0.020 0.000 0.856 286 N CB 0.402 38.880 38.487 -0.015 0.000 1.020 286 N HN 0.207 nan 8.380 nan 0.000 0.509 287 I N 2.166 122.692 120.570 -0.073 0.000 2.421 287 I HA -0.067 4.102 4.170 -0.002 0.000 0.291 287 I C 0.594 176.645 176.117 -0.109 0.000 1.089 287 I CA 0.030 61.261 61.300 -0.116 0.000 1.354 287 I CB 0.293 38.185 38.000 -0.180 0.000 1.413 287 I HN 0.165 nan 8.210 nan 0.000 0.513 288 T N 4.586 119.078 114.554 -0.103 0.000 3.078 288 T HA -0.124 4.224 4.350 -0.002 0.000 0.442 288 T C -2.058 172.593 174.700 -0.083 0.000 0.774 288 T CA -0.771 61.272 62.100 -0.096 0.000 2.261 288 T CB -1.795 67.001 68.868 -0.119 0.000 1.629 288 T HN 0.437 nan 8.240 nan 0.000 0.552 289 P HA 0.543 nan 4.420 nan 0.000 0.279 289 P C 0.170 177.437 177.300 -0.055 0.000 1.252 289 P CA -1.001 62.065 63.100 -0.058 0.000 0.811 289 P CB 0.984 32.648 31.700 -0.059 0.000 1.035 290 L N 1.939 123.135 121.223 -0.045 0.000 2.276 290 L HA 0.460 4.799 4.340 -0.002 0.000 0.286 290 L C 1.146 177.986 176.870 -0.051 0.000 1.061 290 L CA 0.001 54.820 54.840 -0.036 0.000 0.807 290 L CB 1.017 43.067 42.059 -0.015 0.000 1.177 290 L HN 0.555 nan 8.230 nan 0.000 0.429 291 T N -0.852 113.673 114.554 -0.048 0.000 2.838 291 T HA 0.782 5.131 4.350 -0.002 0.000 0.292 291 T C 0.481 175.167 174.700 -0.023 0.000 1.113 291 T CA -0.029 62.034 62.100 -0.062 0.000 1.008 291 T CB 1.905 70.724 68.868 -0.083 0.000 1.259 291 T HN 0.861 nan 8.240 nan 0.000 0.520 292 G N 1.367 110.163 108.800 -0.006 0.000 2.601 292 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.306 292 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.306 292 G C 1.129 176.048 174.900 0.033 0.000 1.172 292 G CA 1.863 46.978 45.100 0.026 0.000 0.966 292 G HN 2.095 nan 8.290 nan 0.000 0.542 293 T N -0.584 113.984 114.554 0.023 0.000 3.022 293 T HA 0.396 4.745 4.350 -0.002 0.000 0.250 293 T C 1.075 175.787 174.700 0.019 0.000 1.060 293 T CA 1.196 63.310 62.100 0.025 0.000 1.013 293 T CB 0.124 69.004 68.868 0.021 0.000 0.982 293 T HN 0.758 nan 8.240 nan 0.000 0.508 294 Q N 1.411 121.218 119.800 0.011 0.000 2.392 294 Q HA 0.458 4.797 4.340 -0.002 0.000 0.262 294 Q C 1.160 177.168 176.000 0.014 0.000 1.003 294 Q CA 0.447 56.256 55.803 0.009 0.000 0.888 294 Q CB 0.329 29.066 28.738 -0.001 0.000 1.260 294 Q HN 0.627 nan 8.270 nan 0.000 0.435 295 G N 1.105 109.916 108.800 0.018 0.000 2.682 295 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.256 295 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.256 295 G C -0.432 174.485 174.900 0.028 0.000 1.333 295 G CA 0.329 45.442 45.100 0.022 0.000 0.904 295 G HN 0.799 nan 8.290 nan 0.000 0.569 296 Q N -2.174 117.645 119.800 0.032 0.000 3.093 296 Q HA 0.767 5.105 4.340 -0.002 0.000 0.330 296 Q C -0.700 175.329 176.000 0.048 0.000 0.947 296 Q CA -1.152 54.675 55.803 0.039 0.000 0.801 296 Q CB 1.674 30.433 28.738 0.035 0.000 1.470 296 Q HN 0.762 nan 8.270 nan 0.000 0.498 297 I N 1.756 122.358 120.570 0.053 0.000 2.502 297 I HA 0.367 4.535 4.170 -0.002 0.000 0.276 297 I C -0.304 175.840 176.117 0.045 0.000 1.057 297 I CA -0.628 60.708 61.300 0.061 0.000 1.163 297 I CB 1.156 39.205 38.000 0.082 0.000 1.288 297 I HN 0.471 nan 8.210 nan 0.000 0.479 298 R N 4.329 124.852 120.500 0.039 0.000 2.583 298 R HA 0.081 4.419 4.340 -0.002 0.000 0.274 298 R C 1.010 177.326 176.300 0.026 0.000 0.998 298 R CA 0.209 56.328 56.100 0.032 0.000 1.081 298 R CB 0.887 31.207 30.300 0.033 0.000 0.940 298 R HN 0.657 nan 8.270 nan 0.000 0.413 299 L N 1.554 122.791 121.223 0.022 0.000 2.162 299 L HA -0.013 4.326 4.340 -0.002 0.000 0.205 299 L C 0.894 177.772 176.870 0.014 0.000 1.086 299 L CA 0.676 55.525 54.840 0.016 0.000 0.778 299 L CB -0.203 41.864 42.059 0.014 0.000 0.928 299 L HN 0.561 nan 8.230 nan 0.000 0.446 300 N N -0.961 117.749 118.700 0.017 0.000 2.448 300 N HA 0.120 4.859 4.740 -0.002 0.000 0.279 300 N C 0.405 175.929 175.510 0.023 0.000 1.025 300 N CA -0.426 52.634 53.050 0.017 0.000 0.898 300 N CB 1.667 40.162 38.487 0.013 0.000 1.303 300 N HN -0.055 nan 8.380 nan 0.000 0.495 301 c N 2.487 121.104 118.600 0.028 0.000 2.409 301 c HA 0.011 4.579 4.570 -0.002 0.000 0.284 301 c C 2.294 176.404 174.090 0.033 0.000 1.354 301 c CA 0.518 56.870 56.329 0.038 0.000 1.787 301 c CB -0.832 41.709 42.510 0.052 0.000 1.900 301 c HN 0.704 nan 8.230 nan 0.000 0.520 302 R N 0.187 120.700 120.500 0.021 0.000 2.193 302 R HA 0.046 4.385 4.340 -0.002 0.000 0.213 302 R C 0.573 176.882 176.300 0.015 0.000 1.055 302 R CA 0.837 56.938 56.100 0.002 0.000 0.995 302 R CB 0.126 30.418 30.300 -0.013 0.000 0.893 302 R HN 0.582 nan 8.270 nan 0.000 0.459 303 V N -3.882 116.047 119.914 0.025 0.000 3.130 303 V HA 0.461 4.580 4.120 -0.002 0.000 0.310 303 V C -0.063 176.059 176.094 0.048 0.000 1.158 303 V CA -1.240 61.082 62.300 0.037 0.000 1.029 303 V CB 2.059 33.889 31.823 0.012 0.000 1.057 303 V HN -0.333 nan 8.190 nan 0.000 0.436 304 V N 2.420 122.374 119.914 0.066 0.000 2.686 304 V HA 0.287 4.406 4.120 -0.002 0.000 0.295 304 V C 0.441 176.558 176.094 0.039 0.000 1.055 304 V CA -0.324 62.013 62.300 0.061 0.000 1.050 304 V CB 1.021 32.897 31.823 0.090 0.000 0.984 304 V HN 0.993 nan 8.190 nan 0.000 0.482 305 N N 2.987 121.707 118.700 0.033 0.000 2.454 305 N HA 0.040 4.778 4.740 -0.002 0.000 0.260 305 N C 1.187 176.711 175.510 0.023 0.000 1.218 305 N CA 0.215 53.281 53.050 0.026 0.000 0.904 305 N CB 1.114 39.616 38.487 0.026 0.000 1.065 305 N HN 0.694 nan 8.380 nan 0.000 0.462 306 S N 2.075 117.785 115.700 0.017 0.000 2.383 306 S HA -0.185 4.284 4.470 -0.002 0.000 0.227 306 S C 1.182 175.791 174.600 0.014 0.000 1.026 306 S CA 1.260 59.468 58.200 0.013 0.000 0.981 306 S CB -0.247 62.958 63.200 0.008 0.000 0.818 306 S HN 0.906 nan 8.310 nan 0.000 0.472 307 N N -0.996 117.713 118.700 0.015 0.000 2.977 307 N HA -0.147 4.591 4.740 -0.002 0.000 0.178 307 N C -0.241 175.276 175.510 0.012 0.000 1.273 307 N CA 1.554 54.613 53.050 0.015 0.000 1.100 307 N CB -1.385 37.111 38.487 0.015 0.000 0.979 307 N HN 0.660 nan 8.380 nan 0.000 0.562 308 S N 0.000 115.706 115.700 0.009 0.000 2.498 308 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 308 S CA 0.000 nan 58.200 nan 0.000 1.107 308 S CB 0.000 nan 63.200 nan 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517