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_A 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 3.403 123.190 119.800 -0.022 0.000 2.267 1 Q HA 0.549 4.923 4.340 0.056 0.000 0.255 1 Q C -0.859 175.114 176.000 -0.044 0.000 0.923 1 Q CA -0.416 55.370 55.803 -0.028 0.000 0.925 1 Q CB 1.338 30.069 28.738 -0.011 0.000 1.195 1 Q HN 0.651 nan 8.270 nan 0.000 0.417 2 L N 1.862 123.045 121.223 -0.067 0.000 2.461 2 L HA 0.188 4.562 4.340 0.056 0.000 0.272 2 L C 0.467 177.313 176.870 -0.041 0.000 1.197 2 L CA 0.353 55.133 54.840 -0.101 0.000 0.836 2 L CB 0.621 42.624 42.059 -0.093 0.000 1.105 2 L HN 0.565 nan 8.230 nan 0.000 0.477 3 T N 2.342 116.879 114.554 -0.029 0.000 2.952 3 T HA 0.403 4.787 4.350 0.056 0.000 0.305 3 T C -2.103 172.622 174.700 0.042 0.000 1.064 3 T CA -1.548 60.569 62.100 0.028 0.000 1.008 3 T CB 1.992 70.899 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 0.830 63.959 63.100 0.049 0.000 0.769 4 P CB -0.221 31.509 31.700 0.049 0.000 0.807 5 T N -6.114 108.473 114.554 0.056 0.000 3.086 5 T HA 0.088 4.472 4.350 0.056 0.000 0.250 5 T C 1.374 176.082 174.700 0.014 0.000 1.074 5 T CA -0.433 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 2.427 122.277 119.950 -0.168 0.000 2.085 6 F HA -0.162 4.405 4.527 0.067 0.000 0.299 6 F C 1.162 176.739 175.800 -0.372 0.000 1.096 6 F CA 1.435 59.231 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 0.042 0.000 2.493 7 Y HA 0.114 4.650 4.550 -0.024 0.000 0.275 7 Y C 1.646 177.513 175.900 -0.054 0.000 1.183 7 Y CA -0.345 57.729 58.100 -0.043 0.000 1.258 7 Y CB -0.838 37.648 38.460 0.044 0.000 1.108 7 Y HN -0.012 nan 8.280 nan 0.000 0.521 8 D N 0.042 120.468 120.400 0.044 0.000 2.221 8 D HA -0.168 4.506 4.640 0.056 0.000 0.204 8 D C 1.509 177.809 176.300 -0.000 0.000 0.982 8 D CA 1.254 55.267 54.000 0.023 0.000 0.857 8 D CB 0.123 40.924 40.800 0.001 0.000 0.934 8 D HN 0.362 nan 8.370 nan 0.000 0.475 9 N N -0.858 117.823 118.700 -0.031 0.000 2.482 9 N HA -0.025 4.749 4.740 0.056 0.000 0.179 9 N C 1.658 177.154 175.510 -0.022 0.000 1.039 9 N CA 0.617 53.646 53.050 -0.036 0.000 0.884 9 N CB 0.291 38.740 38.487 -0.063 0.000 1.113 9 N HN 0.106 nan 8.380 nan 0.000 0.440 10 S N -1.049 114.640 115.700 -0.017 0.000 2.496 10 S HA 0.075 4.579 4.470 0.056 0.000 0.224 10 S C 1.159 175.784 174.600 0.042 0.000 0.996 10 S CA -0.117 58.090 58.200 0.012 0.000 0.927 10 S CB 0.046 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 2.513 121.151 118.600 0.064 0.000 2.890 11 c HA 0.392 4.996 4.570 0.056 0.000 0.264 11 c C -2.209 171.899 174.090 0.030 0.000 0.934 11 c CA -1.004 55.337 56.329 0.019 0.000 1.016 11 c CB 0.646 43.129 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 4.792 4.740 0.056 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 3.928 4.120 0.056 0.000 0.249 14 V C 2.079 178.121 176.094 -0.088 0.000 1.059 14 V CA 2.121 64.358 62.300 -0.104 0.000 1.051 14 V CB -0.572 31.137 31.823 -0.190 0.000 0.658 14 V HN 0.378 nan 8.190 nan 0.000 0.455 15 S N 0.322 115.981 115.700 -0.068 0.000 2.353 15 S HA -0.220 4.284 4.470 0.056 0.000 0.222 15 S C 1.808 176.365 174.600 -0.072 0.000 1.035 15 S CA 2.060 60.215 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 4.774 4.740 0.056 0.000 0.186 16 N C 1.771 177.252 175.510 -0.048 0.000 1.019 16 N CA 1.099 54.120 53.050 -0.048 0.000 0.856 16 N CB -0.459 38.006 38.487 -0.037 0.000 0.993 16 N HN 0.444 nan 8.380 nan 0.000 0.426 17 I N 0.526 121.065 120.570 -0.052 0.000 2.179 17 I HA -0.208 3.996 4.170 0.056 0.000 0.242 17 I C 2.174 178.259 176.117 -0.053 0.000 1.088 17 I CA 0.714 61.984 61.300 -0.049 0.000 1.357 17 I CB -0.219 37.749 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 3.851 4.120 0.056 0.000 0.248 18 V C 2.669 178.725 176.094 -0.063 0.000 1.053 18 V CA 1.871 64.129 62.300 -0.070 0.000 1.027 18 V CB -0.736 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 -0.148 120.313 120.500 -0.066 0.000 2.083 19 R HA -0.200 4.174 4.340 0.056 0.000 0.237 19 R C 2.110 178.385 176.300 -0.042 0.000 1.137 19 R CA 2.189 58.254 56.100 -0.058 0.000 0.951 19 R CB -0.571 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 -0.544 119.834 120.400 -0.037 0.000 2.123 20 D HA -0.130 4.544 4.640 0.056 0.000 0.196 20 D C 1.769 178.053 176.300 -0.026 0.000 0.992 20 D CA 1.683 55.667 54.000 -0.028 0.000 0.833 20 D CB -0.435 40.349 40.800 -0.026 0.000 0.954 20 D HN 0.258 nan 8.370 nan 0.000 0.455 21 T N 0.944 115.480 114.554 -0.030 0.000 2.708 21 T HA -0.092 4.292 4.350 0.056 0.000 0.266 21 T C 2.233 176.918 174.700 -0.025 0.000 1.037 21 T CA 0.697 62.782 62.100 -0.026 0.000 1.146 21 T CB -0.227 68.624 68.868 -0.029 0.000 0.865 21 T HN 0.162 nan 8.240 nan 0.000 0.435 22 I N 0.690 121.242 120.570 -0.030 0.000 2.252 22 I HA -0.136 4.068 4.170 0.056 0.000 0.245 22 I C 2.474 178.580 176.117 -0.019 0.000 1.102 22 I CA 0.779 62.062 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 1.347 121.251 119.914 -0.018 0.000 2.332 23 V HA -0.298 3.855 4.120 0.056 0.000 0.248 23 V C 2.198 178.287 176.094 -0.008 0.000 1.055 23 V CA 1.971 64.264 62.300 -0.010 0.000 1.038 23 V CB -0.799 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 -0.136 118.558 118.700 -0.010 0.000 2.142 24 N HA -0.161 4.613 4.740 0.056 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 1.168 121.362 120.200 -0.010 0.000 2.106 25 E HA 0.011 4.395 4.350 0.056 0.000 0.192 25 E C 2.025 178.619 176.600 -0.009 0.000 0.984 25 E CA 0.496 56.890 56.400 -0.011 0.000 0.806 25 E CB -0.292 29.397 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 -0.227 4.147 4.340 0.056 0.000 0.212 26 L C 2.476 179.347 176.870 0.003 0.000 1.087 26 L CA 1.353 56.192 54.840 -0.001 0.000 0.757 26 L CB -0.227 41.835 42.059 0.006 0.000 0.896 26 L HN 0.120 nan 8.230 nan 0.000 0.434 27 R N -0.502 119.999 120.500 0.002 0.000 2.081 27 R HA -0.142 4.232 4.340 0.056 0.000 0.235 27 R C 2.447 178.749 176.300 0.004 0.000 1.131 27 R CA 1.829 57.932 56.100 0.004 0.000 0.960 27 R CB -0.279 30.023 30.300 0.003 0.000 0.856 27 R HN 0.464 nan 8.270 nan 0.000 0.436 28 S N -1.151 114.550 115.700 0.001 0.000 2.483 28 S HA 0.031 4.534 4.470 0.056 0.000 0.221 28 S C 0.308 174.907 174.600 -0.001 0.000 1.030 28 S CA -0.053 58.147 58.200 0.001 0.000 0.925 28 S CB 0.475 63.675 63.200 -0.000 0.000 0.795 28 S HN 0.053 nan 8.310 nan 0.000 0.511 29 D N 1.872 122.269 120.400 -0.005 0.000 2.375 29 D HA 0.438 5.112 4.640 0.056 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 -0.087 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 63.793 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 -0.634 119.844 120.500 -0.038 0.000 2.334 31 R HA 0.090 4.464 4.340 0.056 0.000 0.216 31 R C 1.803 178.030 176.300 -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 1.728 122.248 120.570 -0.084 0.000 2.248 32 I HA -0.230 3.974 4.170 0.056 0.000 0.248 32 I C 2.055 178.106 176.117 -0.110 0.000 1.107 32 I CA 1.604 62.851 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 4.242 4.320 0.056 0.000 0.218 33 A C 2.480 179.925 177.584 -0.231 0.000 1.175 33 A CA 1.923 53.913 52.037 -0.078 0.000 0.628 33 A CB -1.187 17.841 19.000 0.047 0.000 0.814 33 A HN 0.528 nan 8.150 nan 0.000 0.444 34 A N -0.734 121.741 122.820 -0.574 0.000 1.897 34 A HA 0.018 4.371 4.320 0.056 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 -0.771 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 0.057 115.628 115.700 -0.215 0.000 2.368 35 S HA -0.114 4.390 4.470 0.056 0.000 0.225 35 S C 1.792 176.332 174.600 -0.100 0.000 1.030 35 S CA 1.502 59.623 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 4.057 4.170 0.056 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 1.126 122.402 121.223 0.089 0.000 2.042 37 L HA -0.209 4.164 4.340 0.056 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 4.274 4.340 0.056 0.000 0.230 38 R C 2.260 178.663 176.300 0.171 0.000 1.111 38 R CA 1.304 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 4.183 4.340 0.056 0.000 0.208 39 L C 2.507 179.471 176.870 0.156 0.000 1.085 39 L CA 1.398 56.290 54.840 0.085 0.000 0.755 39 L CB -0.537 41.525 42.059 0.005 0.000 0.904 39 L HN 0.331 nan 8.230 nan 0.000 0.435 40 H N -0.231 118.890 119.070 0.085 0.000 2.321 40 H HA -0.267 4.324 4.556 0.060 0.000 0.300 40 H C 1.928 177.323 175.328 0.111 0.000 1.087 40 H CA 1.952 58.054 56.048 0.091 0.000 1.319 40 H CB -0.321 29.501 29.762 0.100 0.000 1.379 40 H HN 0.281 nan 8.280 nan 0.000 0.501 41 F N 1.667 121.575 119.950 -0.069 0.000 2.102 41 F HA -0.131 4.429 4.527 0.055 0.000 0.298 41 F C 2.129 177.851 175.800 -0.129 0.000 1.105 41 F CA 1.720 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 4.153 4.350 0.056 0.000 0.195 42 E C 1.734 178.212 176.600 -0.203 0.000 0.990 42 E CA 1.413 57.617 56.400 -0.327 0.000 0.821 42 E CB -0.592 29.075 29.700 -0.056 0.000 0.750 42 E HN 0.565 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 4.576 4.640 0.056 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 -0.138 4.466 4.570 0.056 0.000 0.277 44 c C 2.538 176.545 174.090 -0.138 0.000 1.248 44 c CA 0.355 56.586 56.329 -0.164 0.000 1.762 44 c CB -1.589 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 4.638 4.527 0.055 0.000 0.298 45 F C 1.041 176.676 175.800 -0.275 0.000 1.131 45 F CA 0.831 58.579 58.000 -0.421 0.000 1.457 45 F CB -0.054 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 0.657 120.519 119.914 -0.087 0.000 2.257 46 V HA 0.219 4.372 4.120 0.056 0.000 0.269 46 V C 0.016 176.032 176.094 -0.130 0.000 1.040 46 V CA -0.621 61.631 62.300 -0.081 0.000 0.813 46 V CB 0.393 32.220 31.823 0.006 0.000 1.065 46 V HN 0.385 nan 8.190 nan 0.000 0.457 47 N N 3.261 121.820 118.700 -0.234 0.000 2.829 47 N HA -0.136 4.638 4.740 0.056 0.000 0.250 47 N C 0.392 175.786 175.510 -0.193 0.000 1.090 47 N CA 1.462 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 3.750 3.960 0.056 0.000 0.664 48 G HA3 -0.244 3.750 3.960 0.056 0.000 0.664 48 G C 0.049 174.902 174.900 -0.078 0.000 1.381 48 G CA -0.440 44.582 45.100 -0.131 0.000 0.853 48 G HN 0.772 nan 8.290 nan 0.000 0.545 49 c N 1.382 119.952 118.600 -0.051 0.000 2.423 49 c HA 0.477 5.081 4.570 0.056 0.000 0.378 49 c C 0.924 175.033 174.090 0.030 0.000 1.068 49 c CA 0.172 56.506 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 0.519 120.939 120.400 0.034 0.000 2.563 50 D HA 0.282 4.956 4.640 0.056 0.000 0.237 50 D C 1.044 177.378 176.300 0.056 0.000 1.282 50 D CA 0.202 54.227 54.000 0.041 0.000 0.816 50 D CB -0.240 40.583 40.800 0.039 0.000 1.066 50 D HN 0.614 nan 8.370 nan 0.000 0.501 51 A N 0.643 123.505 122.820 0.070 0.000 2.860 51 A HA -0.278 4.076 4.320 0.056 0.000 0.267 51 A C 1.868 179.489 177.584 0.062 0.000 1.421 51 A CA 1.362 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 0.793 nan 8.150 nan 0.000 0.623 52 S N -0.671 115.066 115.700 0.062 0.000 2.402 52 S HA -0.062 4.442 4.470 0.056 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 0.030 0.000 0.974 52 S CB -0.492 62.774 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 0.010 4.213 4.170 0.056 0.000 0.262 53 I C 1.727 177.891 176.117 0.078 0.000 1.225 53 I CA 0.929 62.283 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 0.056 4.430 4.340 0.056 0.000 0.218 54 L C 0.766 177.613 176.870 -0.038 0.000 1.125 54 L CA -0.005 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 0.129 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 4.442 4.340 0.056 0.000 0.271 55 L C 0.079 176.956 176.870 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 1.229 121.628 120.400 -0.002 0.000 2.388 56 D HA 0.143 4.817 4.640 0.056 0.000 0.254 56 D C 0.039 176.313 176.300 -0.043 0.000 1.111 56 D CA -0.426 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 0.061 118.712 118.700 -0.083 0.000 2.454 57 N HA 0.050 4.823 4.740 0.056 0.000 0.254 57 N C 0.088 175.436 175.510 -0.270 0.000 1.228 57 N CA 0.492 53.457 53.050 -0.142 0.000 0.900 57 N CB 0.548 38.978 38.487 -0.096 0.000 1.089 57 N HN 0.417 nan 8.380 nan 0.000 0.449 58 T N -2.840 111.421 114.554 -0.489 0.000 2.831 58 T HA 0.359 4.743 4.350 0.056 0.000 0.287 58 T C 1.068 175.531 174.700 -0.394 0.000 1.070 58 T CA -0.533 61.253 62.100 -0.522 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 4.521 4.350 0.056 0.000 0.251 59 T C 1.558 176.164 174.700 -0.157 0.000 1.117 59 T CA 0.607 62.600 62.100 -0.178 0.000 1.034 59 T CB -0.489 68.310 68.868 -0.114 0.000 0.968 59 T HN 0.730 nan 8.240 nan 0.000 0.526 60 S N 0.654 116.213 115.700 -0.235 0.000 2.539 60 S HA 0.503 5.007 4.470 0.056 0.000 0.221 60 S C 0.013 174.634 174.600 0.035 0.000 0.987 60 S CA -0.963 57.184 58.200 -0.088 0.000 0.929 60 S CB -0.607 62.579 63.200 -0.024 0.000 0.832 60 S HN 0.724 nan 8.310 nan 0.000 0.492 61 F N -0.991 118.923 119.950 -0.061 0.000 2.740 61 F HA 0.608 5.168 4.527 0.055 0.000 0.312 61 F C -1.225 174.531 175.800 -0.073 0.000 1.121 61 F CA -1.566 56.386 58.000 -0.079 0.000 0.977 61 F CB 0.560 39.479 39.000 -0.136 0.000 1.265 61 F HN -0.208 nan 8.300 nan 0.000 0.443 62 R N 0.727 121.365 120.500 0.229 0.000 2.500 62 R HA 0.592 4.966 4.340 0.056 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 0.184 114.809 114.554 0.118 0.000 2.907 63 T HA 0.015 4.399 4.350 0.056 0.000 0.298 63 T C 0.916 175.654 174.700 0.064 0.000 1.017 63 T CA -0.161 61.995 62.100 0.093 0.000 1.118 63 T CB 0.664 69.544 68.868 0.019 0.000 0.948 63 T HN 0.576 nan 8.240 nan 0.000 0.531 64 E N 2.127 122.357 120.200 0.049 0.000 2.418 64 E HA -0.030 4.353 4.350 0.056 0.000 0.197 64 E C 1.773 178.413 176.600 0.067 0.000 1.026 64 E CA 0.541 56.978 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 4.251 4.320 0.056 0.000 0.198 65 K C 0.697 177.341 176.600 0.073 0.000 1.042 65 K CA 0.727 57.038 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 0.473 120.916 120.400 0.072 0.000 2.360 66 D HA 0.070 4.744 4.640 0.056 0.000 0.210 66 D C 0.212 176.588 176.300 0.126 0.000 1.047 66 D CA 0.103 54.158 54.000 0.091 0.000 0.854 66 D CB 0.216 41.060 40.800 0.073 0.000 0.936 66 D HN 0.107 nan 8.370 nan 0.000 0.514 67 A N 0.784 123.680 122.820 0.127 0.000 2.483 67 A HA 0.110 4.464 4.320 0.056 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 -0.175 18.901 19.000 0.127 0.000 1.008 67 A HN 0.122 nan 8.150 nan 0.000 0.497 68 F N 2.219 122.227 119.950 0.096 0.000 2.571 68 F HA 0.410 4.971 4.527 0.057 0.000 0.384 68 F C 1.317 177.172 175.800 0.092 0.000 1.058 68 F CA 1.111 59.181 58.000 0.117 0.000 1.200 68 F CB -0.074 39.005 39.000 0.130 0.000 1.077 68 F HN 1.186 nan 8.300 nan 0.000 0.558 69 G N 4.382 112.984 108.800 -0.330 0.000 2.313 69 G HA2 -0.329 3.665 3.960 0.056 0.000 0.215 69 G HA3 -0.329 3.665 3.960 0.056 0.000 0.215 69 G C 0.975 175.815 174.900 -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 0.759 119.467 118.700 0.013 0.000 2.428 70 N HA 0.456 5.229 4.740 0.056 0.000 0.181 70 N C 1.370 176.958 175.510 0.130 0.000 1.028 70 N CA 0.353 53.455 53.050 0.086 0.000 0.877 70 N CB 0.204 38.756 38.487 0.108 0.000 1.064 70 N HN 0.654 nan 8.380 nan 0.000 0.434 71 A N 1.513 124.416 122.820 0.139 0.000 2.567 71 A HA 0.000 4.354 4.320 0.056 0.000 0.240 71 A C 0.129 177.805 177.584 0.152 0.000 1.053 71 A CA 0.059 52.184 52.037 0.147 0.000 0.755 71 A CB -0.208 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 0.386 119.168 118.700 0.136 0.000 2.696 72 N HA -0.181 4.593 4.740 0.056 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 -1.044 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 4.986 4.470 0.056 0.000 0.251 73 S C 0.336 174.993 174.600 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 2.507 125.393 122.820 0.111 0.000 2.386 74 A HA 0.734 5.088 4.320 0.056 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 0.789 74 A CB 0.139 19.234 19.000 0.159 0.000 1.025 74 A HN 0.763 nan 8.150 nan 0.000 0.490 75 R N -0.455 119.908 120.500 -0.229 0.000 2.747 75 R HA 0.724 5.098 4.340 0.056 0.000 0.272 75 R C 0.376 176.352 176.300 -0.540 0.000 1.032 75 R CA -0.475 55.433 56.100 -0.319 0.000 0.896 75 R CB 0.519 30.760 30.300 -0.097 0.000 1.253 75 R HN 2.030 nan 8.270 nan 0.000 0.461 76 G N -0.546 108.024 108.800 -0.382 0.000 2.163 76 G HA2 -0.240 3.754 3.960 0.056 0.000 0.213 76 G HA3 -0.240 3.754 3.960 0.056 0.000 0.213 76 G C 0.155 174.902 174.900 -0.255 0.000 0.991 76 G CA 0.178 45.105 45.100 -0.287 0.000 0.653 76 G HN 0.402 nan 8.290 nan 0.000 0.518 77 F N 1.708 121.668 119.950 0.016 0.000 2.095 77 F HA 0.029 4.588 4.527 0.054 0.000 0.298 77 F C 0.708 176.514 175.800 0.010 0.000 1.104 77 F CA 2.038 60.047 58.000 0.016 0.000 1.232 77 F CB -1.628 37.384 39.000 0.020 0.000 0.987 77 F HN 0.224 nan 8.300 nan 0.000 0.475 78 P HA -0.097 nan 4.420 nan 0.000 0.222 78 P C 1.875 179.208 177.300 0.056 0.000 1.147 78 P CA 1.170 64.330 63.100 0.100 0.000 0.790 78 P CB -0.153 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 3.978 4.120 0.056 0.000 0.245 79 V C 2.484 178.584 176.094 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 30.832 31.823 -0.025 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 4.004 4.170 0.056 0.000 0.248 80 I C 2.281 178.423 176.117 0.042 0.000 1.115 80 I CA 1.576 62.898 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 0.603 121.038 120.400 0.059 0.000 2.117 81 D HA -0.160 4.513 4.640 0.056 0.000 0.197 81 D C 2.382 178.694 176.300 0.021 0.000 0.987 81 D CA 1.029 55.055 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 -0.269 120.240 120.500 0.016 0.000 2.081 82 R HA -0.007 4.367 4.340 0.056 0.000 0.235 82 R C 2.510 178.806 176.300 -0.007 0.000 1.131 82 R CA 0.892 56.994 56.100 0.004 0.000 0.960 82 R CB -0.168 30.133 30.300 0.001 0.000 0.856 82 R HN 0.204 nan 8.270 nan 0.000 0.436 83 M N 0.194 119.787 119.600 -0.011 0.000 2.080 83 M HA -0.218 4.296 4.480 0.056 0.000 0.260 83 M C 2.277 178.560 176.300 -0.028 0.000 1.068 83 M CA 1.634 56.919 55.300 -0.025 0.000 1.109 83 M CB -0.188 32.393 32.600 -0.030 0.000 1.342 83 M HN -0.116 nan 8.290 nan 0.000 0.405 84 K N 0.696 121.086 120.400 -0.017 0.000 2.063 84 K HA -0.105 4.249 4.320 0.056 0.000 0.208 84 K C 1.727 178.317 176.600 -0.018 0.000 1.048 84 K CA 1.898 58.174 56.287 -0.018 0.000 0.928 84 K CB -0.473 32.027 32.500 -0.001 0.000 0.713 84 K HN 0.295 nan 8.250 nan 0.000 0.442 85 A N 0.381 123.195 122.820 -0.011 0.000 1.898 85 A HA -0.000 4.354 4.320 0.056 0.000 0.216 85 A C 2.374 179.949 177.584 -0.016 0.000 1.181 85 A CA 1.910 53.941 52.037 -0.010 0.000 0.620 85 A CB -1.042 17.956 19.000 -0.004 0.000 0.819 85 A HN 0.427 nan 8.150 nan 0.000 0.442 86 A N -0.677 122.131 122.820 -0.020 0.000 1.933 86 A HA 0.024 4.378 4.320 0.056 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 -0.758 18.226 19.000 -0.027 0.000 0.814 86 A HN 0.376 nan 8.150 nan 0.000 0.444 87 V N -0.020 119.868 119.914 -0.043 0.000 2.453 87 V HA -0.129 4.025 4.120 0.056 0.000 0.247 87 V C 2.432 178.496 176.094 -0.050 0.000 1.048 87 V CA 1.763 64.026 62.300 -0.060 0.000 1.049 87 V CB -0.569 31.203 31.823 -0.086 0.000 0.672 87 V HN 0.463 nan 8.190 nan 0.000 0.457 88 E N 0.077 120.256 120.200 -0.036 0.000 2.204 88 E HA -0.121 4.262 4.350 0.056 0.000 0.194 88 E C 2.465 179.053 176.600 -0.020 0.000 0.989 88 E CA 1.159 57.544 56.400 -0.025 0.000 0.824 88 E CB -0.169 29.523 29.700 -0.015 0.000 0.756 88 E HN 0.517 nan 8.360 nan 0.000 0.477 89 S N 0.415 116.102 115.700 -0.020 0.000 2.345 89 S HA -0.070 4.434 4.470 0.056 0.000 0.219 89 S C 2.001 176.589 174.600 -0.019 0.000 1.031 89 S CA 1.049 59.239 58.200 -0.017 0.000 0.984 89 S CB -0.033 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 -0.239 122.566 122.820 -0.025 0.000 1.929 90 A HA 0.013 4.367 4.320 0.056 0.000 0.216 90 A C 1.083 178.651 177.584 -0.026 0.000 1.176 90 A CA 0.863 52.885 52.037 -0.026 0.000 0.628 90 A CB -0.278 18.702 19.000 -0.033 0.000 0.816 90 A HN 0.568 nan 8.150 nan 0.000 0.444 91 c N 0.153 118.734 118.600 -0.033 0.000 3.328 91 c HA 0.416 5.020 4.570 0.056 0.000 0.230 91 c C -2.873 171.205 174.090 -0.021 0.000 1.232 91 c CA -1.731 54.581 56.329 -0.029 0.000 1.431 91 c CB 0.056 42.537 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 0.422 120.928 120.500 0.010 0.000 3.266 93 R HA -0.200 4.174 4.340 0.056 0.000 0.245 93 R C 0.446 176.773 176.300 0.046 0.000 0.941 93 R CA 0.954 57.070 56.100 0.026 0.000 0.638 93 R CB -2.854 27.462 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 4.521 4.350 0.056 0.000 0.240 94 T C 0.707 175.487 174.700 0.133 0.000 0.983 94 T CA 0.485 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 3.990 123.877 119.914 -0.046 0.000 2.407 95 V HA 0.499 4.652 4.120 0.056 0.000 0.278 95 V C 0.436 176.525 176.094 -0.009 0.000 1.037 95 V CA -1.134 61.067 62.300 -0.164 0.000 0.900 95 V CB 1.159 32.708 31.823 -0.457 0.000 0.983 95 V HN 0.555 nan 8.190 nan 0.000 0.459 96 S N 3.053 118.810 115.700 0.094 0.000 2.603 96 S HA 0.102 4.606 4.470 0.056 0.000 0.268 96 S C 1.148 175.769 174.600 0.034 0.000 1.317 96 S CA -0.419 57.825 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 1.291 119.912 118.600 0.035 0.000 2.440 97 c HA 0.068 4.672 4.570 0.056 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 0.571 123.421 122.820 0.050 0.000 1.933 98 A HA -0.210 4.144 4.320 0.056 0.000 0.218 98 A C 1.799 179.413 177.584 0.050 0.000 1.175 98 A CA 2.188 54.262 52.037 0.062 0.000 0.628 98 A CB -0.505 18.527 19.000 0.053 0.000 0.814 98 A HN 0.513 nan 8.150 nan 0.000 0.444 99 D N -0.862 119.566 120.400 0.048 0.000 2.162 99 D HA -0.048 4.626 4.640 0.056 0.000 0.203 99 D C 1.840 178.137 176.300 -0.006 0.000 0.967 99 D CA 0.793 54.825 54.000 0.054 0.000 0.840 99 D CB -0.230 40.683 40.800 0.189 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 -0.101 4.273 4.340 0.056 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 -1.216 119.978 121.223 -0.049 0.000 2.201 101 L HA -0.113 4.261 4.340 0.056 0.000 0.212 101 L C 2.200 178.932 176.870 -0.230 0.000 1.105 101 L CA 2.116 56.921 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 -0.287 114.087 114.554 -0.300 0.000 2.812 102 T HA -0.058 4.326 4.350 0.056 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 -0.238 0.000 2.252 103 I HA -0.123 4.080 4.170 0.056 0.000 0.245 103 I C 2.960 178.943 176.117 -0.223 0.000 1.102 103 I CA 0.948 62.113 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 4.141 4.320 0.056 0.000 0.217 104 A C 2.585 180.093 177.584 -0.126 0.000 1.186 104 A CA 2.098 54.057 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 -1.099 121.631 122.820 -0.150 0.000 1.908 105 A HA -0.237 4.116 4.320 0.056 0.000 0.218 105 A C 2.233 179.767 177.584 -0.083 0.000 1.181 105 A CA 1.899 53.899 52.037 -0.062 0.000 0.627 105 A CB -0.565 18.403 19.000 -0.053 0.000 0.818 105 A HN 0.589 nan 8.150 nan 0.000 0.445 106 Q N -0.788 118.864 119.800 -0.247 0.000 2.050 106 Q HA -0.215 4.159 4.340 0.056 0.000 0.202 106 Q C 2.058 177.833 176.000 -0.376 0.000 0.980 106 Q CA 1.782 57.294 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 -0.035 119.598 119.800 -0.278 0.000 2.170 107 Q HA -0.055 4.319 4.340 0.056 0.000 0.203 107 Q C 2.189 178.120 176.000 -0.116 0.000 0.976 107 Q CA 1.301 56.989 55.803 -0.192 0.000 0.858 107 Q CB -0.162 28.486 28.738 -0.151 0.000 0.907 107 Q HN 0.302 nan 8.270 nan 0.000 0.433 108 S N 0.262 115.918 115.700 -0.074 0.000 2.368 108 S HA -0.085 4.419 4.470 0.056 0.000 0.224 108 S C 2.171 176.795 174.600 0.041 0.000 1.029 108 S CA 0.958 59.166 58.200 0.013 0.000 0.988 108 S CB -0.135 63.098 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 3.983 4.120 0.056 0.000 0.245 109 V C 2.543 178.440 176.094 -0.329 0.000 1.043 109 V CA 2.089 64.183 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 0.564 114.987 114.554 -0.218 0.000 2.622 110 T HA -0.199 4.185 4.350 0.056 0.000 0.266 110 T C 1.918 176.565 174.700 -0.088 0.000 1.047 110 T CA 1.797 63.801 62.100 -0.160 0.000 1.159 110 T CB -0.424 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 4.232 4.340 0.056 0.000 0.212 111 L C 2.693 179.585 176.870 0.037 0.000 1.080 111 L CA 1.213 56.048 54.840 -0.007 0.000 0.754 111 L CB -0.528 41.530 42.059 -0.001 0.000 0.893 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 A N -0.768 122.092 122.820 0.065 0.000 2.235 112 A HA 0.293 4.647 4.320 0.056 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 -2.352 106.477 108.800 0.049 0.000 2.148 113 G HA2 0.004 3.997 3.960 0.056 0.000 0.203 113 G HA3 0.004 3.997 3.960 0.056 0.000 0.203 113 G C 0.673 175.601 174.900 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 0.013 108.699 108.800 -0.189 0.000 2.525 114 G HA2 0.755 4.749 3.960 0.056 0.000 0.287 114 G HA3 0.755 4.749 3.960 0.056 0.000 0.287 114 G C -1.672 172.840 174.900 -0.647 0.000 1.350 114 G CA -0.516 44.212 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 -0.091 62.763 63.100 -0.412 0.000 0.791 115 P CB 1.446 32.867 31.700 -0.465 0.000 0.978 116 S N 0.844 116.618 115.700 0.123 0.000 2.502 116 S HA 0.778 5.282 4.470 0.056 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 0.167 0.000 1.045 116 S CB 0.227 63.447 63.200 0.033 0.000 1.019 116 S HN 0.649 nan 8.310 nan 0.000 0.481 117 W N 3.144 124.395 121.300 -0.083 0.000 3.059 117 W HA 0.601 5.301 4.660 0.066 0.000 0.329 117 W C -1.722 174.769 176.519 -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 30.050 29.460 -0.059 0.000 1.423 117 W HN 0.539 nan 8.180 nan 0.000 0.571 118 R N 2.801 123.299 120.500 -0.004 0.000 2.196 118 R HA 0.406 4.780 4.340 0.056 0.000 0.340 118 R C 0.062 176.320 176.300 -0.071 0.000 1.043 118 R CA -0.733 55.300 56.100 -0.111 0.000 0.883 118 R CB 1.254 31.554 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 4.463 4.120 0.056 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 -0.072 0.000 1.038 119 V CB 0.617 32.335 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 -0.653 176.642 177.300 -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 0.952 122.145 121.223 -0.049 0.000 2.230 121 L HA 0.797 5.171 4.340 0.056 0.000 0.255 121 L C 1.195 177.779 176.870 -0.477 0.000 1.039 121 L CA -0.565 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 -0.035 108.281 108.800 -0.807 0.000 2.198 122 G HA2 -0.137 3.857 3.960 0.056 0.000 0.156 122 G HA3 -0.137 3.857 3.960 0.056 0.000 0.156 122 G C 0.022 174.512 174.900 -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 0.110 120.414 120.500 -0.326 0.000 2.582 123 R HA 0.738 5.112 4.340 0.056 0.000 0.271 123 R C 0.612 176.866 176.300 -0.078 0.000 1.078 123 R CA -0.002 56.008 56.100 -0.150 0.000 1.127 123 R CB 0.671 30.934 30.300 -0.061 0.000 1.038 123 R HN 0.268 nan 8.270 nan 0.000 0.500 124 R N 0.150 120.626 120.500 -0.040 0.000 2.919 124 R HA 0.275 4.649 4.340 0.056 0.000 0.260 124 R C -0.990 175.320 176.300 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 31.587 30.300 0.006 0.000 1.192 124 R HN 0.521 nan 8.270 nan 0.000 0.488 125 D N 0.771 121.189 120.400 0.031 0.000 2.255 125 D HA 0.094 4.768 4.640 0.056 0.000 0.249 125 D C 0.014 176.331 176.300 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 42.385 40.800 0.035 0.000 1.194 125 D HN 0.482 nan 8.370 nan 0.000 0.429 126 S N 1.072 116.789 115.700 0.029 0.000 2.593 126 S HA 0.161 4.665 4.470 0.056 0.000 0.269 126 S C 1.113 175.701 174.600 -0.020 0.000 1.334 126 S CA -0.574 57.643 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 0.665 121.865 121.223 -0.037 0.000 2.607 127 L HA 0.269 4.643 4.340 0.056 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 -0.801 41.253 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 -0.459 0.000 2.738 128 Q HA 0.714 5.088 4.340 0.056 0.000 0.301 128 Q C -1.798 173.366 176.000 -1.393 0.000 0.901 128 Q CA -0.789 54.311 55.803 -1.172 0.000 0.756 128 Q CB 2.057 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 0.659 122.401 122.820 -1.798 0.000 2.311 129 A HA 0.827 5.181 4.320 0.056 0.000 0.334 129 A C -1.356 175.514 177.584 -1.190 0.000 1.139 129 A CA -0.720 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 1.931 121.804 119.950 -0.129 0.000 2.686 130 F HA 0.270 4.830 4.527 0.054 0.000 0.365 130 F C 0.755 176.550 175.800 -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 40.056 39.000 -0.068 0.000 1.454 130 F HN 0.485 nan 8.300 nan 0.000 0.539 131 L N 0.971 122.262 121.223 0.114 0.000 2.017 131 L HA -0.109 4.265 4.340 0.056 0.000 0.208 131 L C 1.687 178.632 176.870 0.125 0.000 1.073 131 L CA 2.178 57.086 54.840 0.113 0.000 0.745 131 L CB -0.413 41.703 42.059 0.097 0.000 0.894 131 L HN 0.352 nan 8.230 nan 0.000 0.432 132 D N -0.759 119.717 120.400 0.125 0.000 2.144 132 D HA -0.180 4.494 4.640 0.056 0.000 0.199 132 D C 2.131 178.499 176.300 0.113 0.000 0.984 132 D CA 1.332 55.400 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 4.381 4.340 0.056 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 0.044 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 -0.222 4.131 4.320 0.056 0.000 0.216 134 A C 2.066 179.714 177.584 0.107 0.000 1.186 134 A CA 1.853 53.944 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 -0.105 118.676 118.700 0.134 0.000 2.443 135 N HA -0.039 4.735 4.740 0.056 0.000 0.184 135 N C 1.460 177.079 175.510 0.182 0.000 1.037 135 N CA 1.286 54.441 53.050 0.176 0.000 0.896 135 N CB -0.216 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 -0.431 122.478 122.820 0.149 0.000 2.108 136 A HA 0.181 4.535 4.320 0.056 0.000 0.206 136 A C 1.811 179.494 177.584 0.165 0.000 1.212 136 A CA 0.199 52.332 52.037 0.159 0.000 0.843 136 A CB 0.167 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 -0.170 118.606 118.700 0.126 0.000 2.395 137 N HA 0.166 4.940 4.740 0.056 0.000 0.175 137 N C 0.136 175.760 175.510 0.189 0.000 1.029 137 N CA 0.299 53.426 53.050 0.130 0.000 0.897 137 N CB -0.110 38.406 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 0.109 0.000 2.360 138 L HA 0.251 4.625 4.340 0.056 0.000 0.276 138 L C -1.899 174.942 176.870 -0.049 0.000 1.121 138 L CA -1.563 53.287 54.840 0.015 0.000 0.845 138 L CB 0.458 42.481 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 -0.860 176.012 177.300 -0.714 0.000 1.216 139 P CA -0.362 62.523 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 4.780 126.695 122.820 -1.507 0.000 2.306 140 A HA 0.551 4.905 4.320 0.056 0.000 0.330 140 A C -1.456 175.590 177.584 -0.896 0.000 1.146 140 A CA -1.659 49.650 52.037 -1.214 0.000 0.827 140 A CB 0.309 18.299 19.000 -1.683 0.000 1.178 140 A HN 0.368 nan 8.150 nan 0.000 0.490 141 P HA -0.116 nan 4.420 nan 0.000 0.225 141 P C 0.630 177.958 177.300 0.046 0.000 1.148 141 P CA 1.204 64.209 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 -3.816 116.259 119.950 0.209 0.000 2.732 142 F HA 0.386 4.947 4.527 0.057 0.000 0.303 142 F C 0.604 176.647 175.800 0.406 0.000 1.110 142 F CA -1.678 56.501 58.000 0.297 0.000 1.355 142 F CB -1.233 37.932 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 4.849 4.527 0.057 0.000 0.351 143 F C 1.336 177.239 175.800 0.170 0.000 1.136 143 F CA -1.353 56.732 58.000 0.141 0.000 1.298 143 F CB 0.689 39.720 39.000 0.052 0.000 1.145 143 F HN 0.083 nan 8.300 nan 0.000 0.593 144 T N 0.998 115.707 114.554 0.258 0.000 2.847 144 T HA 0.266 4.650 4.350 0.056 0.000 0.279 144 T C 1.163 175.950 174.700 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 1.735 123.027 121.223 0.116 0.000 1.990 145 L HA 0.087 4.461 4.340 0.056 0.000 0.213 145 L C -0.847 176.062 176.870 0.065 0.000 1.072 145 L CA 1.880 56.772 54.840 0.087 0.000 0.755 145 L CB -1.913 40.183 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 1.446 64.561 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 -1.074 118.710 119.800 -0.026 0.000 2.172 147 Q HA -0.025 4.348 4.340 0.056 0.000 0.200 147 Q C 2.081 178.117 176.000 0.059 0.000 0.964 147 Q CA 0.903 56.609 55.803 -0.162 0.000 0.855 147 Q CB -0.519 27.909 28.738 -0.517 0.000 0.918 147 Q HN 0.257 nan 8.270 nan 0.000 0.444 148 L N 0.155 121.505 121.223 0.210 0.000 2.109 148 L HA -0.171 4.202 4.340 0.056 0.000 0.207 148 L C 2.104 179.124 176.870 0.250 0.000 1.086 148 L CA 1.131 56.167 54.840 0.326 0.000 0.760 148 L CB -0.180 41.989 42.059 0.183 0.000 0.910 148 L HN 0.093 nan 8.230 nan 0.000 0.437 149 K N -0.196 120.285 120.400 0.135 0.000 2.057 149 K HA -0.138 4.216 4.320 0.056 0.000 0.206 149 K C 1.728 178.437 176.600 0.182 0.000 1.050 149 K CA 1.298 57.659 56.287 0.123 0.000 0.935 149 K CB -0.083 32.456 32.500 0.063 0.000 0.715 149 K HN 0.228 nan 8.250 nan 0.000 0.439 150 D N 0.193 120.678 120.400 0.141 0.000 2.117 150 D HA -0.141 4.533 4.640 0.056 0.000 0.197 150 D C 1.949 178.362 176.300 0.190 0.000 0.987 150 D CA 1.033 55.105 54.000 0.120 0.000 0.829 150 D CB -0.250 40.582 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 4.344 4.470 0.056 0.000 0.224 151 S C 1.856 176.712 174.600 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 63.316 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 4.792 4.527 0.057 0.000 0.297 152 F C 2.553 178.385 175.800 0.052 0.000 1.094 152 F CA 1.102 59.244 58.000 0.237 0.000 1.290 152 F CB -0.597 38.568 39.000 0.275 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 4.170 4.340 0.056 0.000 0.234 153 R C 2.124 178.435 176.300 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 0.540 119.246 118.700 0.010 0.000 2.205 154 N HA -0.135 4.639 4.740 0.056 0.000 0.186 154 N C 1.276 176.691 175.510 -0.158 0.000 1.015 154 N CA 1.668 54.686 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 3.444 155 V HA 0.531 4.685 4.120 0.056 0.000 0.308 155 V C 1.104 177.033 176.094 -0.275 0.000 1.371 155 V CA 0.275 62.337 62.300 -0.397 0.000 1.141 155 V CB 0.080 31.410 31.823 -0.822 0.000 1.037 155 V HN 0.278 nan 8.190 nan 0.000 0.433 156 G N 1.030 109.737 108.800 -0.156 0.000 2.195 156 G HA2 -0.206 3.787 3.960 0.056 0.000 0.224 156 G HA3 -0.206 3.787 3.960 0.056 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 2.623 123.845 121.223 -0.001 0.000 2.422 157 L HA 0.294 4.668 4.340 0.056 0.000 0.256 157 L C 1.148 178.127 176.870 0.180 0.000 1.202 157 L CA -0.251 54.665 54.840 0.127 0.000 1.119 157 L CB 0.121 42.331 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 4.791 4.740 0.056 0.000 0.216 158 N C 0.260 175.821 175.510 0.084 0.000 1.144 158 N CA -0.111 52.995 53.050 0.093 0.000 0.830 158 N CB 0.232 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 -0.695 119.865 120.500 0.101 0.000 2.664 159 R HA 0.364 4.738 4.340 0.056 0.000 0.286 159 R C 0.591 176.938 176.300 0.080 0.000 0.967 159 R CA -0.575 55.572 56.100 0.079 0.000 0.933 159 R CB 1.371 31.716 30.300 0.076 0.000 1.146 159 R HN -0.032 nan 8.270 nan 0.000 0.468 160 S N 0.317 116.048 115.700 0.051 0.000 2.368 160 S HA -0.162 4.342 4.470 0.056 0.000 0.224 160 S C 1.837 176.472 174.600 0.058 0.000 1.029 160 S CA 1.866 60.085 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 1.857 117.610 115.700 0.088 0.000 2.419 161 S HA -0.149 4.355 4.470 0.056 0.000 0.233 161 S C 1.320 176.042 174.600 0.202 0.000 1.016 161 S CA 1.140 59.441 58.200 0.168 0.000 0.974 161 S CB -0.496 62.812 63.200 0.179 0.000 0.786 161 S HN 0.358 nan 8.310 nan 0.000 0.492 162 D N 1.652 122.149 120.400 0.163 0.000 2.084 162 D HA -0.048 4.626 4.640 0.056 0.000 0.194 162 D C 1.923 178.341 176.300 0.198 0.000 0.990 162 D CA 1.135 55.264 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 0.761 121.981 121.223 -0.005 0.000 1.994 163 L HA -0.144 4.230 4.340 0.056 0.000 0.208 163 L C 2.337 179.161 176.870 -0.076 0.000 1.071 163 L CA 1.402 56.014 54.840 -0.380 0.000 0.745 163 L CB -0.579 41.201 42.059 -0.465 0.000 0.892 163 L HN -0.126 nan 8.230 nan 0.000 0.431 164 V N 0.135 120.105 119.914 0.094 0.000 2.295 164 V HA -0.288 3.865 4.120 0.056 0.000 0.246 164 V C 2.774 179.178 176.094 0.515 0.000 1.049 164 V CA 1.700 64.173 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 -0.288 122.842 122.820 0.516 0.000 1.855 165 A HA -0.124 4.230 4.320 0.056 0.000 0.215 165 A C 2.199 180.113 177.584 0.549 0.000 1.191 165 A CA 1.696 54.072 52.037 0.566 0.000 0.613 165 A CB -0.571 18.647 19.000 0.363 0.000 0.829 165 A HN 0.481 nan 8.150 nan 0.000 0.442 166 L N -0.331 121.091 121.223 0.332 0.000 2.131 166 L HA -0.133 4.241 4.340 0.056 0.000 0.210 166 L C 2.677 179.593 176.870 0.077 0.000 1.092 166 L CA 1.213 56.202 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 0.311 nan 8.230 nan 0.000 0.435 167 S N 0.185 115.875 115.700 -0.016 0.000 2.442 167 S HA -0.123 4.381 4.470 0.056 0.000 0.236 167 S C 1.933 176.129 174.600 -0.672 0.000 1.007 167 S CA 1.056 59.059 58.200 -0.327 0.000 0.965 167 S CB -0.384 62.764 63.200 -0.086 0.000 0.773 167 S HN 0.631 nan 8.310 nan 0.000 0.504 168 G N 0.844 109.469 108.800 -0.290 0.000 2.586 168 G HA2 -0.012 3.982 3.960 0.056 0.000 0.215 168 G HA3 -0.012 3.982 3.960 0.056 0.000 0.215 168 G C 1.236 175.795 174.900 -0.568 0.000 1.128 168 G CA 0.646 45.400 45.100 -0.576 0.000 0.774 168 G HN 0.553 nan 8.290 nan 0.000 0.543 169 G N -0.488 108.126 108.800 -0.311 0.000 2.498 169 G HA2 -0.131 3.863 3.960 0.056 0.000 0.219 169 G HA3 -0.131 3.863 3.960 0.056 0.000 0.219 169 G C 1.089 175.875 174.900 -0.190 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 -0.455 118.218 119.070 -0.663 0.000 2.607 170 H HA 0.142 4.732 4.556 0.056 0.000 0.288 170 H C 1.946 177.021 175.328 -0.422 0.000 1.058 170 H CA 0.156 55.762 56.048 -0.737 0.000 1.178 170 H CB 0.473 29.674 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 -0.334 0.000 3.113 171 T HA -0.006 4.378 4.350 0.056 0.000 0.256 171 T C -0.188 174.529 174.700 0.028 0.000 1.131 171 T CA 0.125 62.063 62.100 -0.269 0.000 1.074 171 T CB -0.010 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 -1.405 118.521 119.950 -0.041 0.000 2.745 172 F HA 0.734 5.294 4.527 0.055 0.000 0.316 172 F C 0.059 175.924 175.800 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 39.864 39.000 0.092 0.000 1.361 172 F HN 0.134 nan 8.300 nan 0.000 0.472 173 G N 1.437 110.321 108.800 0.139 0.000 2.655 173 G HA2 0.171 4.164 3.960 0.056 0.000 0.680 173 G HA3 0.171 4.164 3.960 0.056 0.000 0.680 173 G C -1.792 173.258 174.900 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 -0.460 120.069 120.400 0.215 0.000 2.400 174 K HA 0.665 5.019 4.320 0.056 0.000 0.246 174 K C -0.429 176.182 176.600 0.018 0.000 0.995 174 K CA -1.022 55.322 56.287 0.094 0.000 0.840 174 K CB 2.448 34.964 32.500 0.027 0.000 1.293 174 K HN 0.744 nan 8.250 nan 0.000 0.445 175 N N 0.498 119.049 118.700 -0.249 0.000 2.235 175 N HA 0.099 4.873 4.740 0.056 0.000 0.293 175 N C -1.469 174.003 175.510 -0.064 0.000 1.083 175 N CA -0.478 52.422 53.050 -0.249 0.000 0.801 175 N CB 1.806 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 4.582 4.340 0.056 0.000 0.254 176 Q C 0.631 176.612 176.000 -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 29.846 28.738 -0.008 0.000 1.224 176 Q HN 0.745 nan 8.270 nan 0.000 0.422 177 c N 1.667 120.226 118.600 -0.070 0.000 2.391 177 c HA -0.231 4.372 4.570 0.056 0.000 0.276 177 c C 2.500 176.540 174.090 -0.083 0.000 1.217 177 c CA 1.525 57.817 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 0.139 120.518 120.500 -0.202 0.000 2.185 178 R HA -0.191 4.183 4.340 0.056 0.000 0.247 178 R C 1.442 177.581 176.300 -0.268 0.000 1.159 178 R CA 2.184 58.109 56.100 -0.292 0.000 0.988 178 R CB -0.830 29.177 30.300 -0.488 0.000 0.871 178 R HN 0.432 nan 8.270 nan 0.000 0.458 179 F N 1.067 121.052 119.950 0.058 0.000 2.797 179 F HA 0.232 4.793 4.527 0.057 0.000 0.302 179 F C 1.632 177.479 175.800 0.079 0.000 1.130 179 F CA -0.108 57.942 58.000 0.083 0.000 1.387 179 F CB 0.224 39.246 39.000 0.038 0.000 1.107 179 F HN 0.121 nan 8.300 nan 0.000 0.577 180 I N -5.261 115.402 120.570 0.156 0.000 4.338 180 I HA 0.107 4.311 4.170 0.056 0.000 0.329 180 I C 1.618 177.776 176.117 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 37.896 38.000 -0.009 0.000 1.206 180 I HN -0.209 nan 8.210 nan 0.000 0.432 181 M N 2.696 122.356 119.600 0.100 0.000 2.106 181 M HA -0.190 4.324 4.480 0.056 0.000 0.259 181 M C 1.986 178.397 176.300 0.186 0.000 1.068 181 M CA 2.232 57.626 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 -0.247 120.269 120.400 0.194 0.000 2.117 182 D HA -0.193 4.481 4.640 0.056 0.000 0.197 182 D C 1.915 178.385 176.300 0.284 0.000 0.987 182 D CA 1.252 55.394 54.000 0.236 0.000 0.829 182 D CB -0.762 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 -0.223 120.412 120.500 0.225 0.000 2.193 183 R HA 0.081 4.454 4.340 0.056 0.000 0.229 183 R C 2.338 178.568 176.300 -0.117 0.000 1.110 183 R CA 0.608 56.726 56.100 0.029 0.000 0.988 183 R CB -0.070 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 -1.930 119.176 121.223 -0.195 0.000 2.298 184 L HA 0.033 4.407 4.340 0.056 0.000 0.209 184 L C 1.086 177.566 176.870 -0.650 0.000 1.084 184 L CA 0.774 55.297 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 0.135 nan 8.230 nan 0.000 0.460 185 Y N -2.059 118.269 120.300 0.046 0.000 2.572 185 Y HA 0.235 4.818 4.550 0.056 0.000 0.274 185 Y C 0.676 176.614 175.900 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 0.034 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 4.860 4.740 0.056 0.000 0.238 186 N C -1.912 173.707 175.510 0.182 0.000 1.351 186 N CA -0.323 52.830 53.050 0.170 0.000 0.751 186 N CB -0.160 38.402 38.487 0.124 0.000 1.342 186 N HN 0.012 nan 8.380 nan 0.000 0.540 187 F N 2.645 122.623 119.950 0.046 0.000 2.438 187 F HA 0.349 4.909 4.527 0.056 0.000 0.356 187 F C 1.056 176.883 175.800 0.044 0.000 1.099 187 F CA 0.304 58.331 58.000 0.046 0.000 1.185 187 F CB 0.637 39.659 39.000 0.037 0.000 1.115 187 F HN 0.493 nan 8.300 nan 0.000 0.526 188 S N 4.904 120.215 115.700 -0.650 0.000 3.587 188 S HA -0.284 4.220 4.470 0.056 0.000 0.337 188 S C 0.211 174.700 174.600 -0.184 0.000 1.119 188 S CA 0.894 58.806 58.200 -0.481 0.000 0.976 188 S CB -1.700 61.175 63.200 -0.541 0.000 0.922 188 S HN 0.924 nan 8.310 nan 0.000 0.503 189 N N -1.730 116.906 118.700 -0.107 0.000 2.747 189 N HA -0.196 4.578 4.740 0.056 0.000 0.249 189 N C 0.614 176.117 175.510 -0.012 0.000 1.107 189 N CA 1.483 54.507 53.050 -0.044 0.000 0.707 189 N CB -1.963 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 -4.621 109.942 114.554 0.015 0.000 3.054 190 T HA 0.403 4.787 4.350 0.056 0.000 0.255 190 T C 1.435 176.170 174.700 0.057 0.000 1.035 190 T CA 1.070 63.195 62.100 0.042 0.000 0.941 190 T CB 0.689 69.599 68.868 0.071 0.000 1.026 190 T HN 0.650 nan 8.240 nan 0.000 0.533 191 G N 1.429 110.267 108.800 0.064 0.000 2.196 191 G HA2 -0.230 3.764 3.960 0.056 0.000 0.268 191 G HA3 -0.230 3.764 3.960 0.056 0.000 0.268 191 G C -0.073 174.882 174.900 0.091 0.000 0.975 191 G CA 0.786 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 4.938 4.340 0.056 0.000 0.267 192 L C -1.878 175.067 176.870 0.125 0.000 1.009 192 L CA -2.658 52.242 54.840 0.099 0.000 0.819 192 L CB 2.198 44.307 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 -1.048 176.245 177.300 -0.012 0.000 1.250 193 P CA -0.324 62.781 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 1.458 121.737 120.400 -0.202 0.000 2.434 194 D HA 0.013 4.687 4.640 0.056 0.000 0.252 194 D C -1.198 174.962 176.300 -0.234 0.000 1.185 194 D CA -1.783 51.916 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 0.176 nan 8.370 nan 0.000 0.483 195 P HA -0.068 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 0.777 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 -3.622 110.872 114.554 -0.100 0.000 3.163 196 T HA 0.230 4.614 4.350 0.056 0.000 0.252 196 T C 0.387 175.050 174.700 -0.061 0.000 1.056 196 T CA -0.431 61.636 62.100 -0.054 0.000 0.947 196 T CB -0.404 68.442 68.868 -0.037 0.000 1.016 196 T HN -0.127 nan 8.240 nan 0.000 0.554 197 L N 3.027 124.197 121.223 -0.089 0.000 2.282 197 L HA 0.457 4.831 4.340 0.056 0.000 0.288 197 L C -0.102 176.755 176.870 -0.021 0.000 1.033 197 L CA -1.186 53.616 54.840 -0.064 0.000 0.807 197 L CB 0.904 42.886 42.059 -0.130 0.000 1.209 197 L HN 0.183 nan 8.230 nan 0.000 0.423 198 N N 2.420 121.139 118.700 0.033 0.000 2.365 198 N HA -0.115 4.659 4.740 0.056 0.000 0.265 198 N C 0.918 176.451 175.510 0.039 0.000 1.288 198 N CA 0.888 53.962 53.050 0.040 0.000 0.869 198 N CB 1.037 39.559 38.487 0.059 0.000 1.071 198 N HN 0.870 nan 8.380 nan 0.000 0.480 199 T N 0.130 114.690 114.554 0.010 0.000 2.759 199 T HA -0.207 4.176 4.350 0.056 0.000 0.269 199 T C 1.877 176.584 174.700 0.012 0.000 1.042 199 T CA 2.009 64.108 62.100 -0.002 0.000 1.140 199 T CB -0.661 68.204 68.868 -0.005 0.000 0.864 199 T HN 0.665 nan 8.240 nan 0.000 0.455 200 T N -1.245 113.329 114.554 0.033 0.000 2.857 200 T HA -0.082 4.302 4.350 0.056 0.000 0.266 200 T C 1.822 176.580 174.700 0.097 0.000 1.048 200 T CA 0.718 62.844 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 1.845 122.112 120.300 -0.055 0.000 2.314 201 Y HA 0.229 4.813 4.550 0.056 0.000 0.293 201 Y C 2.067 177.925 175.900 -0.070 0.000 1.129 201 Y CA -0.032 58.031 58.100 -0.062 0.000 1.201 201 Y CB -0.723 37.694 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 4.184 4.340 0.056 0.000 0.210 202 L C 2.105 178.884 176.870 -0.151 0.000 1.092 202 L CA 1.756 56.488 54.840 -0.179 0.000 0.759 202 L CB -0.663 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 4.233 4.340 0.056 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 0.977 115.514 114.554 -0.029 0.000 2.635 204 T HA -0.151 4.233 4.350 0.056 0.000 0.267 204 T C 1.768 176.411 174.700 -0.096 0.000 1.040 204 T CA 1.346 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 4.286 4.340 0.056 0.000 0.208 205 L C 2.881 179.655 176.870 -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 4.273 4.340 0.056 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 -0.400 29.882 30.300 -0.029 0.000 0.870 206 R HN 0.430 nan 8.270 nan 0.000 0.451 207 G N 0.185 108.982 108.800 -0.004 0.000 2.403 207 G HA2 -0.167 3.827 3.960 0.056 0.000 0.216 207 G HA3 -0.167 3.827 3.960 0.056 0.000 0.216 207 G C 1.294 176.196 174.900 0.004 0.000 1.154 207 G CA 0.224 45.329 45.100 0.008 0.000 0.784 207 G HN 0.152 nan 8.290 nan 0.000 0.538 208 L N -0.208 121.005 121.223 -0.016 0.000 2.179 208 L HA 0.150 4.524 4.340 0.056 0.000 0.208 208 L C 0.607 177.472 176.870 -0.008 0.000 1.096 208 L CA 0.173 55.002 54.840 -0.018 0.000 0.779 208 L CB 0.173 42.208 42.059 -0.040 0.000 0.922 208 L HN 0.108 nan 8.230 nan 0.000 0.443 209 c N 0.651 119.255 118.600 0.007 0.000 2.955 209 c HA 0.381 4.985 4.570 0.056 0.000 0.262 209 c C -2.194 171.975 174.090 0.131 0.000 1.279 209 c CA -1.722 54.634 56.329 0.044 0.000 1.615 209 c CB -0.498 42.030 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 -0.128 63.009 63.100 0.061 0.000 0.776 210 P CB 0.566 32.270 31.700 0.008 0.000 0.876 211 L N 2.786 123.862 121.223 -0.246 0.000 2.137 211 L HA -0.188 4.186 4.340 0.056 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 -0.895 40.719 42.059 -0.742 0.000 0.893 211 L HN 0.395 nan 8.230 nan 0.000 0.434 212 N N -0.850 117.761 118.700 -0.148 0.000 2.200 212 N HA 0.157 4.931 4.740 0.056 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 -0.093 0.000 0.877 212 N CB 0.525 38.963 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 3.929 3.960 0.056 0.000 0.272 213 G HA3 -0.065 3.929 3.960 0.056 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 -0.020 118.668 118.700 -0.020 0.000 2.399 214 N HA 0.097 4.871 4.740 0.056 0.000 0.259 214 N C 1.524 177.016 175.510 -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 1.697 122.895 121.223 -0.040 0.000 2.265 215 L HA -0.106 4.268 4.340 0.056 0.000 0.215 215 L C 1.336 178.155 176.870 -0.086 0.000 1.117 215 L CA 0.798 55.599 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 4.740 4.470 0.056 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 1.701 124.504 122.820 -0.029 0.000 2.498 217 A HA 0.406 4.760 4.320 0.056 0.000 0.239 217 A C 0.048 177.617 177.584 -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 2.448 123.660 121.223 -0.019 0.000 2.325 218 L HA 0.581 4.955 4.340 0.056 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 0.669 120.537 119.914 -0.076 0.000 2.789 219 V HA 0.277 4.430 4.120 0.056 0.000 0.311 219 V C -0.777 175.255 176.094 -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 0.183 4.856 4.640 0.056 0.000 0.249 220 D C 0.580 176.895 176.300 0.026 0.000 1.144 220 D CA 0.163 54.180 54.000 0.028 0.000 0.880 220 D CB 0.938 41.780 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 0.038 0.000 2.186 221 F HA -0.132 4.430 4.527 0.057 0.000 0.299 221 F C 1.317 177.164 175.800 0.078 0.000 1.090 221 F CA 0.996 59.015 58.000 0.032 0.000 1.307 221 F CB 0.250 39.248 39.000 -0.003 0.000 1.019 221 F HN 0.210 nan 8.300 nan 0.000 0.489 222 D N 0.165 120.725 120.400 0.268 0.000 2.453 222 D HA 0.138 4.812 4.640 0.056 0.000 0.238 222 D C 0.945 177.290 176.300 0.075 0.000 1.088 222 D CA -0.237 53.853 54.000 0.149 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 1.778 123.008 121.223 0.013 0.000 2.456 223 L HA 0.139 4.512 4.340 0.056 0.000 0.224 223 L C 1.649 178.492 176.870 -0.044 0.000 1.148 223 L CA 0.415 55.240 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 4.458 4.340 0.056 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 -0.026 30.234 30.300 -0.067 0.000 0.863 224 R HN 0.510 nan 8.270 nan 0.000 0.439 225 T N -1.373 113.187 114.554 0.009 0.000 3.241 225 T HA 0.315 4.699 4.350 0.056 0.000 0.387 225 T C -2.468 172.276 174.700 0.073 0.000 1.451 225 T CA -1.908 60.214 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 1.419 178.827 177.300 0.180 0.000 1.146 226 P CA 1.319 64.494 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 -6.141 108.518 114.554 0.175 0.000 3.058 227 T HA 0.278 4.662 4.350 0.056 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 0.408 4.611 4.170 0.056 0.000 0.292 228 I C -0.594 175.577 176.117 0.090 0.000 0.998 228 I CA -1.227 60.167 61.300 0.157 0.000 1.267 228 I CB 1.173 39.238 38.000 0.108 0.000 1.386 228 I HN 0.135 nan 8.210 nan 0.000 0.476 229 F N 7.977 127.867 119.950 -0.099 0.000 2.439 229 F HA 0.210 4.773 4.527 0.060 0.000 0.356 229 F C -0.025 175.788 175.800 0.021 0.000 1.161 229 F CA -0.130 57.693 58.000 -0.295 0.000 1.151 229 F CB -0.290 38.394 39.000 -0.526 0.000 1.222 229 F HN 0.577 nan 8.300 nan 0.000 0.558 230 D N 2.436 122.747 120.400 -0.148 0.000 2.812 230 D HA 0.153 4.827 4.640 0.056 0.000 0.318 230 D C -0.188 176.088 176.300 -0.040 0.000 1.234 230 D CA -0.720 53.349 54.000 0.115 0.000 0.989 230 D CB 0.118 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 -0.454 118.221 118.700 -0.041 0.000 2.370 231 N HA -0.041 4.733 4.740 0.056 0.000 0.198 231 N C 0.597 176.048 175.510 -0.099 0.000 1.156 231 N CA -0.095 52.846 53.050 -0.182 0.000 0.839 231 N CB 0.043 38.455 38.487 -0.126 0.000 0.989 231 N HN 0.162 nan 8.380 nan 0.000 0.468 232 K N 0.537 120.875 120.400 -0.103 0.000 2.211 232 K HA -0.171 4.183 4.320 0.056 0.000 0.204 232 K C 1.314 177.832 176.600 -0.136 0.000 1.047 232 K CA 0.630 56.859 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 0.346 120.436 120.300 -0.351 0.000 2.207 233 Y HA -0.292 4.292 4.550 0.058 0.000 0.287 233 Y C 1.673 177.258 175.900 -0.526 0.000 1.156 233 Y CA 1.595 59.417 58.100 -0.464 0.000 1.182 233 Y CB -0.303 37.756 38.460 -0.668 0.000 0.979 233 Y HN 0.022 nan 8.280 nan 0.000 0.521 234 Y N -1.312 118.823 120.300 -0.275 0.000 2.395 234 Y HA -0.093 4.490 4.550 0.056 0.000 0.293 234 Y C 2.435 178.140 175.900 -0.324 0.000 1.123 234 Y CA 1.133 59.044 58.100 -0.316 0.000 1.227 234 Y CB -0.650 37.719 38.460 -0.151 0.000 1.012 234 Y HN -0.024 nan 8.280 nan 0.000 0.552 235 V N 0.362 120.186 119.914 -0.151 0.000 2.358 235 V HA -0.272 3.881 4.120 0.056 0.000 0.246 235 V C 1.851 177.781 176.094 -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 -0.308 0.000 2.104 236 N HA -0.121 4.653 4.740 0.056 0.000 0.190 236 N C 1.811 177.089 175.510 -0.386 0.000 1.024 236 N CA 1.397 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 1.142 122.074 121.223 -0.484 0.000 2.042 237 L HA -0.134 4.240 4.340 0.056 0.000 0.210 237 L C 2.030 178.432 176.870 -0.781 0.000 1.076 237 L CA 1.217 55.748 54.840 -0.514 0.000 0.749 237 L CB -0.491 41.281 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 -0.192 4.192 4.350 0.056 0.000 0.196 238 E C 1.277 177.547 176.600 -0.550 0.000 0.996 238 E CA 0.901 56.681 56.400 -1.033 0.000 0.832 238 E CB 0.096 29.467 29.700 -0.548 0.000 0.756 238 E HN 0.566 nan 8.360 nan 0.000 0.491 239 E N 0.053 120.024 120.200 -0.381 0.000 2.465 239 E HA 0.048 4.431 4.350 0.056 0.000 0.195 239 E C -0.417 176.077 176.600 -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 30.099 29.700 -0.206 0.000 1.032 239 E HN 0.150 nan 8.360 nan 0.000 0.468 240 Q N 0.230 119.910 119.800 -0.201 0.000 2.487 240 Q HA -0.211 4.163 4.340 0.056 0.000 0.279 240 Q C -0.010 175.956 176.000 -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 0.079 120.405 120.400 -0.123 0.000 2.618 241 K HA 0.228 4.582 4.320 0.056 0.000 0.207 241 K C 0.589 177.182 176.600 -0.012 0.000 1.058 241 K CA 0.228 56.468 56.287 -0.077 0.000 1.086 241 K CB 0.951 33.205 32.500 -0.409 0.000 0.827 241 K HN 0.273 nan 8.250 nan 0.000 0.481 242 G N 1.054 109.833 108.800 -0.035 0.000 2.380 242 G HA2 0.057 4.051 3.960 0.056 0.000 0.262 242 G HA3 0.057 4.051 3.960 0.056 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 3.502 124.815 121.223 0.149 0.000 1.976 243 L HA 0.102 4.476 4.340 0.056 0.000 0.209 243 L C 1.546 178.432 176.870 0.026 0.000 1.071 243 L CA 1.524 56.406 54.840 0.070 0.000 0.746 243 L CB -0.534 41.501 42.059 -0.040 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 4.427 4.170 0.056 0.000 0.309 244 I C 1.294 177.496 176.117 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 2.433 122.325 119.800 0.152 0.000 2.062 245 Q HA -0.240 4.134 4.340 0.056 0.000 0.209 245 Q C 2.019 178.128 176.000 0.182 0.000 0.996 245 Q CA 3.318 59.225 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 -0.058 115.757 115.700 0.192 0.000 2.440 246 S HA -0.166 4.338 4.470 0.056 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 -0.193 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 -0.026 4.648 4.640 0.056 0.000 0.199 247 D C 2.132 178.501 176.300 0.116 0.000 0.981 247 D CA 1.237 55.379 54.000 0.236 0.000 0.834 247 D CB -0.591 40.380 40.800 0.285 0.000 0.992 247 D HN 0.369 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 -0.091 4.283 4.340 0.056 0.000 0.205 248 Q C 1.525 177.592 176.000 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 -0.574 119.698 120.200 0.121 0.000 2.268 249 E HA -0.114 4.269 4.350 0.056 0.000 0.195 249 E C 1.534 178.201 176.600 0.111 0.000 0.995 249 E CA 0.577 57.048 56.400 0.120 0.000 0.836 249 E CB -0.046 29.734 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 4.261 4.340 0.056 0.000 0.219 250 L C 1.911 178.877 176.870 0.160 0.000 1.134 250 L CA 0.811 55.729 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 -1.606 118.344 119.950 -0.000 0.000 2.667 251 F HA 0.088 4.649 4.527 0.056 0.000 0.288 251 F C 2.143 177.934 175.800 -0.014 0.000 1.086 251 F CA 0.278 58.268 58.000 -0.017 0.000 1.297 251 F CB 0.448 39.425 39.000 -0.038 0.000 1.059 251 F HN -0.210 nan 8.300 nan 0.000 0.624 252 S N -0.580 115.210 115.700 0.150 0.000 2.524 252 S HA 0.093 4.597 4.470 0.056 0.000 0.215 252 S C 0.682 175.292 174.600 0.017 0.000 0.986 252 S CA 0.209 58.448 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 4.660 4.470 0.056 0.000 0.278 253 S C -1.507 173.089 174.600 -0.006 0.000 1.333 253 S CA -1.247 56.972 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 0.069 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 0.813 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 -0.077 118.619 118.700 -0.007 0.000 2.236 255 N HA 0.073 4.846 4.740 0.056 0.000 0.196 255 N C 1.014 176.511 175.510 -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 4.419 4.320 0.056 0.000 0.221 256 A C 1.664 179.197 177.584 -0.085 0.000 1.287 256 A CA 0.267 52.270 52.037 -0.057 0.000 0.902 256 A CB -0.628 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 1.292 115.804 114.554 -0.069 0.000 2.665 257 T HA -0.191 4.192 4.350 0.056 0.000 0.268 257 T C 1.583 176.241 174.700 -0.070 0.000 1.035 257 T CA 1.778 63.835 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 1.198 121.565 120.400 -0.054 0.000 2.333 258 D HA -0.043 4.631 4.640 0.056 0.000 0.208 258 D C 1.979 178.243 176.300 -0.060 0.000 0.984 258 D CA 1.208 55.178 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 -1.311 113.209 114.554 -0.056 0.000 3.031 259 T HA 0.147 4.531 4.350 0.056 0.000 0.254 259 T C 2.358 177.020 174.700 -0.063 0.000 1.060 259 T CA -0.070 62.001 62.100 -0.048 0.000 1.135 259 T CB -0.481 68.383 68.868 -0.007 0.000 0.896 259 T HN 0.051 nan 8.240 nan 0.000 0.472 260 I N 2.412 122.928 120.570 -0.089 0.000 2.151 260 I HA -0.091 4.113 4.170 0.056 0.000 0.243 260 I C -0.631 175.436 176.117 -0.083 0.000 1.080 260 I CA 1.360 62.594 61.300 -0.109 0.000 1.339 260 I CB -1.012 36.832 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 1.839 179.014 177.300 -0.209 0.000 1.148 261 P CA 1.433 64.459 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 -1.683 119.369 121.223 -0.286 0.000 2.179 262 L HA -0.080 4.294 4.340 0.056 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 -0.485 119.264 119.914 -0.275 0.000 2.307 263 V HA -0.200 3.953 4.120 0.056 0.000 0.245 263 V C 2.692 178.737 176.094 -0.083 0.000 1.045 263 V CA 1.406 63.668 62.300 -0.064 0.000 1.024 263 V CB -0.526 31.441 31.823 0.240 0.000 0.651 263 V HN 0.387 nan 8.190 nan 0.000 0.449 264 R N -0.016 120.464 120.500 -0.032 0.000 2.083 264 R HA -0.151 4.223 4.340 0.056 0.000 0.237 264 R C 2.667 178.922 176.300 -0.075 0.000 1.137 264 R CA 1.851 57.942 56.100 -0.014 0.000 0.951 264 R CB -1.202 29.102 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 4.397 4.470 0.056 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 -0.224 0.000 0.891 265 S HN 0.191 nan 8.310 nan 0.000 0.442 266 F N 1.975 121.775 119.950 -0.250 0.000 2.269 266 F HA 0.170 4.731 4.527 0.058 0.000 0.301 266 F C 2.624 178.236 175.800 -0.313 0.000 1.082 266 F CA 0.163 57.927 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 -0.340 122.466 122.820 -0.023 0.000 2.066 267 A HA -0.103 4.251 4.320 0.056 0.000 0.218 267 A C 1.812 179.390 177.584 -0.011 0.000 1.157 267 A CA 1.280 53.327 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 4.863 4.740 0.056 0.000 0.206 268 N C -0.493 175.010 175.510 -0.012 0.000 1.151 268 N CA 0.366 53.408 53.050 -0.015 0.000 0.878 268 N CB 0.791 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 -0.339 115.360 115.700 -0.001 0.000 2.680 269 S HA 0.232 4.736 4.470 0.056 0.000 0.262 269 S C 0.732 175.302 174.600 -0.049 0.000 1.138 269 S CA -0.448 57.745 58.200 -0.013 0.000 1.072 269 S CB 0.922 64.136 63.200 0.023 0.000 1.097 269 S HN -0.011 nan 8.310 nan 0.000 0.468 270 T N 3.704 118.171 114.554 -0.146 0.000 2.777 270 T HA -0.131 4.252 4.350 0.056 0.000 0.266 270 T C 1.848 176.277 174.700 -0.451 0.000 1.040 270 T CA 1.548 63.428 62.100 -0.366 0.000 1.141 270 T CB -0.232 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 0.423 120.088 119.800 -0.225 0.000 2.096 271 Q HA -0.156 4.217 4.340 0.056 0.000 0.204 271 Q C 2.169 178.138 176.000 -0.051 0.000 0.982 271 Q CA 1.708 57.447 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 -0.135 4.249 4.350 0.056 0.000 0.266 272 T C 1.294 175.971 174.700 -0.039 0.000 1.040 272 T CA 1.236 63.370 62.100 0.057 0.000 1.141 272 T CB -0.411 68.557 68.868 0.168 0.000 0.868 272 T HN 0.370 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 4.585 4.527 0.058 0.000 0.297 273 F C 1.698 177.370 175.800 -0.213 0.000 1.103 273 F CA 0.649 58.222 58.000 -0.712 0.000 1.248 273 F CB -0.693 37.987 39.000 -0.533 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 4.386 4.527 0.059 0.000 0.300 274 F C 2.336 177.917 175.800 -0.365 0.000 1.090 274 F CA 1.151 58.837 58.000 -0.523 0.000 1.293 274 F CB -1.713 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 4.644 4.740 0.056 0.000 0.191 275 N C 2.089 177.517 175.510 -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 37.648 38.487 -0.032 0.000 1.021 275 N HN 0.189 nan 8.380 nan 0.000 0.422 276 A N 0.095 122.838 122.820 -0.129 0.000 1.940 276 A HA -0.143 4.211 4.320 0.056 0.000 0.219 276 A C 2.148 179.667 177.584 -0.108 0.000 1.176 276 A CA 1.061 53.052 52.037 -0.078 0.000 0.631 276 A CB -0.936 18.030 19.000 -0.057 0.000 0.814 276 A HN 0.331 nan 8.150 nan 0.000 0.446 277 F N 0.376 120.098 119.950 -0.381 0.000 2.146 277 F HA -0.105 4.455 4.527 0.056 0.000 0.298 277 F C 2.235 177.783 175.800 -0.420 0.000 1.096 277 F CA 1.769 59.553 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 0.484 120.077 119.914 -0.535 0.000 2.358 278 V HA -0.293 3.860 4.120 0.056 0.000 0.246 278 V C 2.325 178.046 176.094 -0.621 0.000 1.047 278 V CA 2.185 63.903 62.300 -0.970 0.000 1.035 278 V CB -0.709 30.511 31.823 -1.006 0.000 0.658 278 V HN 0.457 nan 8.190 nan 0.000 0.452 279 E N 0.621 120.604 120.200 -0.362 0.000 2.106 279 E HA -0.168 4.216 4.350 0.056 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 0.867 123.580 122.820 -0.179 0.000 1.898 280 A HA -0.112 4.242 4.320 0.056 0.000 0.216 280 A C 2.245 179.740 177.584 -0.148 0.000 1.181 280 A CA 1.421 53.395 52.037 -0.105 0.000 0.620 280 A CB -0.403 18.561 19.000 -0.059 0.000 0.819 280 A HN 0.300 nan 8.150 nan 0.000 0.442 281 M N -0.005 119.394 119.600 -0.335 0.000 2.080 281 M HA -0.151 4.363 4.480 0.056 0.000 0.260 281 M C 1.474 177.766 176.300 -0.015 0.000 1.068 281 M CA 1.610 56.773 55.300 -0.229 0.000 1.109 281 M CB -1.352 31.032 32.600 -0.360 0.000 1.342 281 M HN 0.343 nan 8.290 nan 0.000 0.405 282 D N -0.408 119.974 120.400 -0.030 0.000 2.144 282 D HA -0.115 4.559 4.640 0.056 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 -0.132 120.365 120.500 -0.005 0.000 2.081 283 R HA -0.025 4.348 4.340 0.056 0.000 0.235 283 R C 2.345 178.648 176.300 0.006 0.000 1.131 283 R CA 0.900 57.001 56.100 0.002 0.000 0.960 283 R CB -0.227 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 4.452 4.480 0.056 0.000 0.264 284 M C 1.774 178.075 176.300 0.000 0.000 1.063 284 M CA 2.007 57.319 55.300 0.020 0.000 1.119 284 M CB -0.122 32.520 32.600 0.071 0.000 1.377 284 M HN 0.234 nan 8.290 nan 0.000 0.415 285 G N 0.204 109.041 108.800 0.061 0.000 2.708 285 G HA2 -0.167 3.827 3.960 0.056 0.000 0.210 285 G HA3 -0.167 3.827 3.960 0.056 0.000 0.210 285 G C 1.034 175.959 174.900 0.042 0.000 1.141 285 G CA 0.349 45.514 45.100 0.109 0.000 0.788 285 G HN 0.515 nan 8.290 nan 0.000 0.531 286 N N 0.144 118.847 118.700 0.005 0.000 2.214 286 N HA 0.167 4.940 4.740 0.056 0.000 0.214 286 N C -0.014 175.465 175.510 -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 2.165 122.691 120.570 -0.073 0.000 2.421 287 I HA -0.067 4.137 4.170 0.056 0.000 0.291 287 I C 0.594 176.645 176.117 -0.108 0.000 1.089 287 I CA 0.029 61.259 61.300 -0.116 0.000 1.354 287 I CB 0.295 38.187 38.000 -0.180 0.000 1.413 287 I HN 0.165 nan 8.210 nan 0.000 0.513 288 T N 4.587 119.079 114.554 -0.103 0.000 3.078 288 T HA -0.124 4.259 4.350 0.056 0.000 0.442 288 T C -2.058 172.593 174.700 -0.082 0.000 0.774 288 T CA -0.771 61.271 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 -1.000 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 0.461 4.835 4.340 0.056 0.000 0.286 290 L C 1.145 177.985 176.870 -0.051 0.000 1.061 290 L CA 0.001 54.819 54.840 -0.036 0.000 0.807 290 L CB 1.021 43.071 42.059 -0.015 0.000 1.177 290 L HN 0.555 nan 8.230 nan 0.000 0.429 291 T N -0.853 113.672 114.554 -0.048 0.000 2.838 291 T HA 0.782 5.166 4.350 0.056 0.000 0.292 291 T C 0.480 175.166 174.700 -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 70.723 68.868 -0.083 0.000 1.259 291 T HN 0.861 nan 8.240 nan 0.000 0.520 292 G N 1.368 110.165 108.800 -0.006 0.000 2.601 292 G HA2 -0.370 3.623 3.960 0.056 0.000 0.306 292 G HA3 -0.370 3.623 3.960 0.056 0.000 0.306 292 G C 1.129 176.049 174.900 0.033 0.000 1.172 292 G CA 1.863 46.979 45.100 0.026 0.000 0.966 292 G HN 2.096 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 4.780 4.350 0.056 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 69.005 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 4.832 4.340 0.056 0.000 0.262 294 Q C 1.160 177.168 176.000 0.014 0.000 1.003 294 Q CA 0.447 56.255 55.803 0.009 0.000 0.888 294 Q CB 0.330 29.067 28.738 -0.001 0.000 1.260 294 Q HN 0.627 nan 8.270 nan 0.000 0.435 295 G N 1.106 109.916 108.800 0.018 0.000 2.682 295 G HA2 -0.295 3.699 3.960 0.056 0.000 0.256 295 G HA3 -0.295 3.699 3.960 0.056 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 5.141 4.340 0.056 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 1.757 122.359 120.570 0.053 0.000 2.502 297 I HA 0.367 4.570 4.170 0.056 0.000 0.276 297 I C -0.304 175.839 176.117 0.045 0.000 1.057 297 I CA -0.628 60.708 61.300 0.061 0.000 1.163 297 I CB 1.155 39.204 38.000 0.082 0.000 1.288 297 I HN 0.471 nan 8.210 nan 0.000 0.479 298 R N 4.326 124.849 120.500 0.039 0.000 2.583 298 R HA 0.080 4.454 4.340 0.056 0.000 0.274 298 R C 1.010 177.326 176.300 0.026 0.000 0.998 298 R CA 0.210 56.330 56.100 0.032 0.000 1.081 298 R CB 0.886 31.205 30.300 0.032 0.000 0.940 298 R HN 0.657 nan 8.270 nan 0.000 0.413 299 L N 1.555 122.791 121.223 0.022 0.000 2.162 299 L HA -0.013 4.361 4.340 0.056 0.000 0.205 299 L C 0.894 177.773 176.870 0.014 0.000 1.086 299 L CA 0.676 55.526 54.840 0.016 0.000 0.778 299 L CB -0.204 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 4.894 4.740 0.056 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 40.161 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 0.010 4.614 4.570 0.056 0.000 0.284 301 c C 2.295 176.404 174.090 0.033 0.000 1.354 301 c CA 0.519 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 0.186 120.699 120.500 0.021 0.000 2.193 302 R HA 0.046 4.420 4.340 0.056 0.000 0.213 302 R C 0.573 176.882 176.300 0.015 0.000 1.055 302 R CA 0.837 56.939 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 4.615 4.120 0.056 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 2.058 33.888 31.823 0.012 0.000 1.057 303 V HN -0.333 nan 8.190 nan 0.000 0.436 304 V N 2.419 122.373 119.914 0.066 0.000 2.686 304 V HA 0.287 4.441 4.120 0.056 0.000 0.295 304 V C 0.440 176.558 176.094 0.039 0.000 1.055 304 V CA -0.324 62.012 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 4.814 4.740 0.056 0.000 0.260 305 N C 1.187 176.711 175.510 0.023 0.000 1.218 305 N CA 0.215 53.280 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 2.074 117.784 115.700 0.017 0.000 2.383 306 S HA -0.185 4.319 4.470 0.056 0.000 0.227 306 S C 1.182 175.791 174.600 0.014 0.000 1.026 306 S CA 1.259 59.467 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 -0.997 117.712 118.700 0.015 0.000 2.977 307 N HA -0.147 4.627 4.740 0.056 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 0.659 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 4.504 4.470 0.056 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