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 2chv_1_C DATA FIRST_RESID 6 DATA SEQUENCE IWVEKYRPRT LDEVVGQDEV IQRLKGYVER KNIPHLLFSG PPGTGKTATA DATA SEQUENCE IALARDLFGE NWRDNFIEMN ASDERGIDVV RHKIKEFART APIGGAPFKI DATA SEQUENCE IFLDEADALT ADAQAALRRT MEMYSKSCRF ILSCNYVSRI IEPIQSRCAV DATA SEQUENCE FRFKPVPKEA MKKRLLEICE KEGVKITEDG LEALIYISGG DFRKAINALQ DATA SEQUENCE GAAAIGEVVD ADTIYQITAT ARPEEMTELI QTALKGNFME ARELLDRLMV DATA SEQUENCE EYGMSGEDIV AQLFREIISM PIKDSLKVQL IDKLGEVDFR LTEGANERIQ DATA SEQUENCE LDAYLAYLST LAKK 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.351 176.117 0.390 0.000 1.063 6 I CA 0.000 61.456 61.300 0.260 0.000 1.566 6 I CB 0.000 38.088 38.000 0.146 0.000 1.214 7 W N 2.376 123.748 121.300 0.120 0.000 2.276 7 W HA -0.252 4.408 4.660 -0.000 0.000 0.307 7 W C 2.301 178.940 176.519 0.200 0.000 1.240 7 W CA 1.986 59.449 57.345 0.196 0.000 1.249 7 W CB -1.061 28.437 29.460 0.063 0.000 1.140 7 W HN 0.412 nan 8.180 nan 0.000 0.519 8 V N -0.063 120.046 119.914 0.325 0.000 3.241 8 V HA -0.178 3.942 4.120 -0.000 0.000 0.269 8 V C 1.781 177.963 176.094 0.146 0.000 1.151 8 V CA 2.567 64.985 62.300 0.195 0.000 1.158 8 V CB -0.163 31.744 31.823 0.140 0.000 0.764 8 V HN 0.280 nan 8.190 nan 0.000 0.508 9 E N -0.222 120.075 120.200 0.162 0.000 2.288 9 E HA 0.003 4.353 4.350 -0.000 0.000 0.200 9 E C 2.082 178.715 176.600 0.055 0.000 0.880 9 E CA 0.185 56.642 56.400 0.094 0.000 0.971 9 E CB -0.032 29.720 29.700 0.085 0.000 0.954 9 E HN 0.530 nan 8.360 nan 0.000 0.489 10 K N -0.359 120.082 120.400 0.068 0.000 2.442 10 K HA -0.175 4.145 4.320 -0.000 0.000 0.200 10 K C 0.156 176.497 176.600 -0.432 0.000 1.045 10 K CA 1.305 57.510 56.287 -0.138 0.000 0.937 10 K CB 0.033 32.467 32.500 -0.111 0.000 0.757 10 K HN 0.222 nan 8.250 nan 0.000 0.474 11 Y N -0.598 119.668 120.300 -0.057 0.000 2.707 11 Y HA 0.257 4.807 4.550 -0.000 0.000 0.249 11 Y C -0.275 175.555 175.900 -0.118 0.000 1.166 11 Y CA -0.805 57.237 58.100 -0.097 0.000 1.184 11 Y CB 0.468 38.863 38.460 -0.108 0.000 1.240 11 Y HN -0.164 nan 8.280 nan 0.000 0.547 12 R N 2.834 123.329 120.500 -0.009 0.000 2.488 12 R HA 0.027 4.367 4.340 -0.000 0.000 0.317 12 R C -2.499 173.735 176.300 -0.111 0.000 0.941 12 R CA -1.112 54.947 56.100 -0.067 0.000 1.076 12 R CB 0.084 30.349 30.300 -0.058 0.000 0.917 12 R HN -0.006 nan 8.270 nan 0.000 0.407 13 P HA -0.051 nan 4.420 nan 0.000 0.266 13 P C -0.433 176.753 177.300 -0.190 0.000 1.193 13 P CA 0.308 63.322 63.100 -0.144 0.000 0.770 13 P CB 0.678 32.292 31.700 -0.143 0.000 0.836 14 R N -0.139 120.253 120.500 -0.179 0.000 2.221 14 R HA 0.178 4.518 4.340 -0.000 0.000 0.195 14 R C 0.838 176.994 176.300 -0.240 0.000 0.956 14 R CA 0.344 56.313 56.100 -0.218 0.000 1.064 14 R CB 0.163 30.375 30.300 -0.146 0.000 1.049 14 R HN 0.422 nan 8.270 nan 0.000 0.534 15 T N -0.463 113.983 114.554 -0.181 0.000 2.907 15 T HA 0.216 4.566 4.350 -0.000 0.000 0.292 15 T C 0.819 175.431 174.700 -0.146 0.000 1.043 15 T CA -0.806 61.194 62.100 -0.166 0.000 1.003 15 T CB 1.291 70.088 68.868 -0.118 0.000 1.084 15 T HN -0.154 nan 8.240 nan 0.000 0.483 16 L N 2.643 123.782 121.223 -0.140 0.000 2.051 16 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 16 L C 2.173 178.988 176.870 -0.091 0.000 1.076 16 L CA 1.901 56.672 54.840 -0.116 0.000 0.758 16 L CB -1.379 40.617 42.059 -0.105 0.000 0.890 16 L HN 0.773 nan 8.230 nan 0.000 0.433 17 D N -0.402 119.951 120.400 -0.079 0.000 2.228 17 D HA -0.189 4.451 4.640 -0.000 0.000 0.203 17 D C 2.054 178.319 176.300 -0.057 0.000 0.988 17 D CA 0.969 54.933 54.000 -0.060 0.000 0.864 17 D CB 0.092 40.860 40.800 -0.053 0.000 0.928 17 D HN 0.460 nan 8.370 nan 0.000 0.469 18 E N -0.615 119.542 120.200 -0.072 0.000 2.474 18 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 18 E C -0.192 176.365 176.600 -0.071 0.000 1.041 18 E CA -0.062 56.298 56.400 -0.068 0.000 0.874 18 E CB 0.928 30.579 29.700 -0.081 0.000 0.914 18 E HN 0.046 nan 8.360 nan 0.000 0.498 19 V N 2.246 122.117 119.914 -0.071 0.000 2.389 19 V HA 0.092 4.212 4.120 -0.000 0.000 0.264 19 V C 0.309 176.391 176.094 -0.019 0.000 1.049 19 V CA -0.216 62.053 62.300 -0.053 0.000 0.932 19 V CB 1.150 32.945 31.823 -0.046 0.000 1.011 19 V HN -0.106 nan 8.190 nan 0.000 0.475 20 V N 5.190 125.115 119.914 0.019 0.000 2.973 20 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 20 V C 1.357 177.508 176.094 0.095 0.000 1.066 20 V CA 0.962 63.296 62.300 0.056 0.000 1.021 20 V CB 1.434 33.307 31.823 0.085 0.000 1.076 20 V HN 1.151 nan 8.190 nan 0.000 0.462 21 G N 2.603 111.444 108.800 0.068 0.000 2.245 21 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 21 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 21 G C 0.396 175.307 174.900 0.018 0.000 0.985 21 G CA 0.571 45.707 45.100 0.060 0.000 0.625 21 G HN 0.711 nan 8.290 nan 0.000 0.536 22 Q N 0.552 120.342 119.800 -0.016 0.000 2.182 22 Q HA 0.189 4.529 4.340 -0.000 0.000 0.270 22 Q C 0.949 176.873 176.000 -0.126 0.000 0.861 22 Q CA -0.067 55.675 55.803 -0.102 0.000 1.098 22 Q CB 0.470 29.100 28.738 -0.179 0.000 1.188 22 Q HN 0.488 nan 8.270 nan 0.000 0.464 23 D N 1.783 122.141 120.400 -0.070 0.000 2.160 23 D HA -0.265 4.375 4.640 -0.000 0.000 0.189 23 D C 1.543 177.800 176.300 -0.070 0.000 1.003 23 D CA 1.278 55.242 54.000 -0.060 0.000 0.846 23 D CB 0.315 41.095 40.800 -0.033 0.000 0.949 23 D HN 0.352 nan 8.370 nan 0.000 0.446 24 E N 0.437 120.599 120.200 -0.064 0.000 2.149 24 E HA -0.227 4.123 4.350 -0.000 0.000 0.215 24 E C 2.197 178.761 176.600 -0.060 0.000 1.055 24 E CA 1.539 57.908 56.400 -0.052 0.000 0.870 24 E CB -0.135 29.533 29.700 -0.054 0.000 0.764 24 E HN 0.148 nan 8.360 nan 0.000 0.463 25 V N 0.430 120.248 119.914 -0.160 0.000 2.331 25 V HA -0.181 3.939 4.120 -0.000 0.000 0.242 25 V C 2.508 178.480 176.094 -0.203 0.000 1.034 25 V CA 1.441 63.614 62.300 -0.212 0.000 1.027 25 V CB -0.347 31.108 31.823 -0.614 0.000 0.667 25 V HN 0.209 nan 8.190 nan 0.000 0.457 26 I N -0.335 120.104 120.570 -0.218 0.000 2.252 26 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 26 I C 2.671 178.743 176.117 -0.074 0.000 1.102 26 I CA 1.467 62.670 61.300 -0.162 0.000 1.385 26 I CB -0.383 37.532 38.000 -0.141 0.000 1.064 26 I HN 0.334 nan 8.210 nan 0.000 0.414 27 Q N 0.482 120.252 119.800 -0.049 0.000 2.133 27 Q HA -0.297 4.043 4.340 -0.000 0.000 0.208 27 Q C 2.215 178.225 176.000 0.016 0.000 0.991 27 Q CA 2.345 58.138 55.803 -0.016 0.000 0.867 27 Q CB -0.162 28.569 28.738 -0.012 0.000 0.911 27 Q HN 0.560 nan 8.270 nan 0.000 0.417 28 R N -0.717 119.813 120.500 0.051 0.000 2.254 28 R HA 0.023 4.363 4.340 -0.000 0.000 0.195 28 R C 1.757 178.198 176.300 0.235 0.000 0.957 28 R CA 0.299 56.476 56.100 0.129 0.000 1.024 28 R CB -0.152 30.256 30.300 0.181 0.000 0.952 28 R HN 0.106 nan 8.270 nan 0.000 0.484 29 L N 1.114 122.406 121.223 0.115 0.000 2.313 29 L HA 0.139 4.479 4.340 -0.000 0.000 0.214 29 L C 1.731 178.676 176.870 0.125 0.000 1.119 29 L CA 1.513 56.397 54.840 0.074 0.000 0.809 29 L CB -0.036 41.869 42.059 -0.256 0.000 0.933 29 L HN 0.096 nan 8.230 nan 0.000 0.449 30 K N -0.845 119.592 120.400 0.062 0.000 2.097 30 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 30 K C 1.745 178.380 176.600 0.058 0.000 1.050 30 K CA 1.019 57.329 56.287 0.038 0.000 0.938 30 K CB -0.489 32.011 32.500 0.000 0.000 0.718 30 K HN 0.431 nan 8.250 nan 0.000 0.442 31 G N -0.828 108.001 108.800 0.047 0.000 2.916 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.205 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.205 31 G C 0.494 175.304 174.900 -0.151 0.000 1.163 31 G CA 0.430 45.498 45.100 -0.054 0.000 0.821 31 G HN 0.294 nan 8.290 nan 0.000 0.515 32 Y N -0.919 119.400 120.300 0.033 0.000 2.481 32 Y HA 0.168 4.718 4.550 -0.000 0.000 0.247 32 Y C 2.241 178.177 175.900 0.059 0.000 1.151 32 Y CA 0.105 58.236 58.100 0.053 0.000 1.238 32 Y CB 0.866 39.373 38.460 0.079 0.000 1.179 32 Y HN 0.138 nan 8.280 nan 0.000 0.524 33 V N -3.744 116.257 119.914 0.146 0.000 3.263 33 V HA 0.071 4.191 4.120 -0.000 0.000 0.248 33 V C 1.456 177.588 176.094 0.064 0.000 1.145 33 V CA 0.952 63.309 62.300 0.094 0.000 1.107 33 V CB 0.134 31.975 31.823 0.030 0.000 0.797 33 V HN 0.161 nan 8.190 nan 0.000 0.467 34 E N 1.068 121.290 120.200 0.037 0.000 2.107 34 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 34 E C 2.283 178.896 176.600 0.022 0.000 0.982 34 E CA 1.344 57.755 56.400 0.018 0.000 0.809 34 E CB -0.045 29.652 29.700 -0.004 0.000 0.756 34 E HN 0.600 nan 8.360 nan 0.000 0.459 35 R N 0.389 120.898 120.500 0.016 0.000 2.254 35 R HA 0.110 4.450 4.340 -0.000 0.000 0.195 35 R C 0.133 176.458 176.300 0.042 0.000 0.957 35 R CA 0.107 56.210 56.100 0.004 0.000 1.024 35 R CB 0.153 30.424 30.300 -0.048 0.000 0.952 35 R HN -0.086 nan 8.270 nan 0.000 0.484 36 K N 1.272 121.740 120.400 0.115 0.000 3.244 36 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 36 K C -1.010 175.565 176.600 -0.043 0.000 1.016 36 K CA 0.276 56.710 56.287 0.244 0.000 0.754 36 K CB -1.160 31.533 32.500 0.322 0.000 1.326 36 K HN 0.177 nan 8.250 nan 0.000 0.465 37 N N 0.907 119.597 118.700 -0.016 0.000 2.321 37 N HA 0.474 5.214 4.740 -0.000 0.000 0.299 37 N C -0.910 174.677 175.510 0.128 0.000 1.048 37 N CA -0.495 52.465 53.050 -0.151 0.000 0.836 37 N CB 1.210 39.706 38.487 0.014 0.000 1.269 37 N HN 0.059 nan 8.380 nan 0.000 0.486 38 I N 3.574 124.106 120.570 -0.064 0.000 2.531 38 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 38 I C -2.496 173.615 176.117 -0.011 0.000 1.083 38 I CA -1.892 59.464 61.300 0.093 0.000 1.071 38 I CB 1.805 39.991 38.000 0.311 0.000 1.210 38 I HN 0.134 nan 8.210 nan 0.000 0.450 39 P HA 0.240 nan 4.420 nan 0.000 0.282 39 P C -0.351 176.952 177.300 0.005 0.000 1.249 39 P CA -0.247 62.839 63.100 -0.023 0.000 0.806 39 P CB 0.278 32.034 31.700 0.094 0.000 0.984 40 H N 1.762 120.930 119.070 0.164 0.000 3.221 40 H HA -0.090 4.466 4.556 -0.000 0.000 0.272 40 H C 0.157 175.580 175.328 0.159 0.000 0.865 40 H CA 0.327 56.488 56.048 0.188 0.000 1.419 40 H CB -0.339 29.545 29.762 0.204 0.000 1.377 40 H HN 0.236 nan 8.280 nan 0.000 0.535 41 L N 4.539 125.907 121.223 0.242 0.000 2.326 41 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 41 L C 0.439 177.441 176.870 0.221 0.000 1.092 41 L CA 0.159 55.168 54.840 0.281 0.000 0.810 41 L CB 0.863 43.013 42.059 0.151 0.000 1.153 41 L HN 0.487 nan 8.230 nan 0.000 0.439 42 L N 4.156 125.604 121.223 0.375 0.000 2.319 42 L HA 0.481 4.820 4.340 -0.000 0.000 0.281 42 L C -1.159 176.140 176.870 0.715 0.000 1.005 42 L CA -0.217 54.825 54.840 0.336 0.000 0.828 42 L CB 0.688 42.861 42.059 0.191 0.000 1.227 42 L HN 0.419 nan 8.230 nan 0.000 0.415 43 F N 3.384 123.531 119.950 0.328 0.000 2.385 43 F HA 0.308 4.835 4.527 -0.000 0.000 0.360 43 F C 0.507 176.447 175.800 0.233 0.000 1.122 43 F CA -0.703 57.543 58.000 0.410 0.000 1.090 43 F CB 2.020 41.187 39.000 0.279 0.000 1.150 43 F HN 0.416 nan 8.300 nan 0.000 0.472 44 S N 3.431 119.415 115.700 0.472 0.000 2.501 44 S HA 0.949 5.419 4.470 -0.000 0.000 0.301 44 S C -0.368 174.396 174.600 0.272 0.000 1.096 44 S CA -0.177 58.187 58.200 0.273 0.000 1.063 44 S CB 1.817 65.156 63.200 0.231 0.000 1.042 44 S HN 1.024 nan 8.310 nan 0.000 0.494 45 G N 3.014 111.876 108.800 0.103 0.000 2.339 45 G HA2 0.331 4.291 3.960 -0.000 0.000 0.302 45 G HA3 0.331 4.291 3.960 -0.000 0.000 0.302 45 G C -3.554 171.325 174.900 -0.035 0.000 1.425 45 G CA -0.797 44.358 45.100 0.092 0.000 0.899 45 G HN 0.598 nan 8.290 nan 0.000 0.619 46 P HA 0.246 nan 4.420 nan 0.000 0.270 46 P C -2.555 174.727 177.300 -0.030 0.000 1.227 46 P CA -0.696 62.380 63.100 -0.040 0.000 0.788 46 P CB 0.054 31.762 31.700 0.014 0.000 0.926 47 P HA 0.145 nan 4.420 nan 0.000 0.282 47 P C 0.431 177.749 177.300 0.031 0.000 1.249 47 P CA 0.288 63.385 63.100 -0.004 0.000 0.806 47 P CB 0.376 32.075 31.700 -0.001 0.000 0.984 48 G N 1.817 110.650 108.800 0.053 0.000 2.212 48 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.255 48 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.255 48 G C 0.417 175.420 174.900 0.172 0.000 1.062 48 G CA 0.492 45.660 45.100 0.114 0.000 0.815 48 G HN 0.691 nan 8.290 nan 0.000 0.497 49 T N -3.888 110.745 114.554 0.133 0.000 2.958 49 T HA 0.515 4.865 4.350 -0.000 0.000 0.256 49 T C 1.787 176.626 174.700 0.233 0.000 0.983 49 T CA 1.294 63.517 62.100 0.206 0.000 0.924 49 T CB 1.141 70.117 68.868 0.179 0.000 1.136 49 T HN 1.995 nan 8.240 nan 0.000 0.506 50 G N 1.494 110.333 108.800 0.064 0.000 2.200 50 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.145 50 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.145 50 G C 0.680 175.489 174.900 -0.152 0.000 1.021 50 G CA 0.092 45.221 45.100 0.048 0.000 0.720 50 G HN 0.377 nan 8.290 nan 0.000 0.494 51 K N 0.134 120.213 120.400 -0.534 0.000 1.991 51 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 51 K C 2.579 179.207 176.600 0.046 0.000 1.049 51 K CA 2.138 58.104 56.287 -0.534 0.000 0.932 51 K CB -0.336 31.961 32.500 -0.338 0.000 0.717 51 K HN 0.312 nan 8.250 nan 0.000 0.441 52 T N 1.068 115.606 114.554 -0.028 0.000 2.788 52 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 52 T C 2.017 176.551 174.700 -0.275 0.000 1.044 52 T CA 1.268 63.174 62.100 -0.323 0.000 1.139 52 T CB -0.315 68.461 68.868 -0.154 0.000 0.867 52 T HN 0.329 nan 8.240 nan 0.000 0.454 53 A N 2.059 124.795 122.820 -0.139 0.000 1.858 53 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 53 A C 2.695 180.192 177.584 -0.145 0.000 1.190 53 A CA 2.439 54.392 52.037 -0.141 0.000 0.617 53 A CB -1.407 17.536 19.000 -0.095 0.000 0.827 53 A HN 0.614 nan 8.150 nan 0.000 0.443 54 T N -2.548 111.990 114.554 -0.028 0.000 2.904 54 T HA 0.170 4.520 4.350 -0.000 0.000 0.267 54 T C 1.804 176.520 174.700 0.027 0.000 1.059 54 T CA 1.532 63.634 62.100 0.003 0.000 1.137 54 T CB -0.423 68.490 68.868 0.075 0.000 0.879 54 T HN 0.575 nan 8.240 nan 0.000 0.467 55 A N 0.655 123.543 122.820 0.112 0.000 2.119 55 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 55 A C 2.237 179.596 177.584 -0.375 0.000 1.153 55 A CA 0.716 52.751 52.037 -0.005 0.000 0.692 55 A CB -0.644 18.291 19.000 -0.109 0.000 0.799 55 A HN 0.631 nan 8.150 nan 0.000 0.458 56 I N -0.731 119.536 120.570 -0.506 0.000 2.270 56 I HA -0.122 4.047 4.170 -0.000 0.000 0.239 56 I C 2.800 178.497 176.117 -0.699 0.000 1.080 56 I CA 0.931 61.762 61.300 -0.782 0.000 1.383 56 I CB -0.314 37.308 38.000 -0.630 0.000 1.097 56 I HN 0.280 nan 8.210 nan 0.000 0.420 57 A N 0.631 123.160 122.820 -0.484 0.000 2.178 57 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 57 A C 2.224 179.598 177.584 -0.349 0.000 1.157 57 A CA 1.027 52.813 52.037 -0.418 0.000 0.689 57 A CB -0.535 18.296 19.000 -0.281 0.000 0.787 57 A HN 0.442 nan 8.150 nan 0.000 0.465 58 L N -1.092 119.948 121.223 -0.306 0.000 2.127 58 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 58 L C 2.471 179.121 176.870 -0.367 0.000 1.080 58 L CA 1.923 56.619 54.840 -0.240 0.000 0.768 58 L CB -1.030 40.969 42.059 -0.100 0.000 0.924 58 L HN 0.368 nan 8.230 nan 0.000 0.444 59 A N -0.152 122.389 122.820 -0.464 0.000 2.066 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 59 A C 2.366 179.586 177.584 -0.607 0.000 1.157 59 A CA 1.134 52.828 52.037 -0.571 0.000 0.670 59 A CB -0.460 18.297 19.000 -0.405 0.000 0.804 59 A HN 0.452 nan 8.150 nan 0.000 0.453 60 R N -0.601 119.493 120.500 -0.677 0.000 2.127 60 R HA -0.056 4.283 4.340 -0.000 0.000 0.217 60 R C 0.616 176.684 176.300 -0.386 0.000 1.074 60 R CA 1.191 56.844 56.100 -0.746 0.000 0.991 60 R CB -0.020 29.653 30.300 -1.046 0.000 0.895 60 R HN 0.304 nan 8.270 nan 0.000 0.450 61 D N -0.217 119.974 120.400 -0.348 0.000 2.355 61 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 61 D C 1.153 177.333 176.300 -0.200 0.000 1.004 61 D CA 0.606 54.474 54.000 -0.220 0.000 0.880 61 D CB 0.468 41.160 40.800 -0.180 0.000 0.911 61 D HN 0.258 nan 8.370 nan 0.000 0.528 62 L N -1.554 119.459 121.223 -0.350 0.000 2.642 62 L HA 0.229 4.569 4.340 -0.000 0.000 0.233 62 L C 1.123 177.842 176.870 -0.253 0.000 1.077 62 L CA 0.164 54.774 54.840 -0.385 0.000 0.879 62 L CB 0.343 42.021 42.059 -0.635 0.000 1.151 62 L HN -0.035 nan 8.230 nan 0.000 0.495 63 F N -1.296 118.638 119.950 -0.026 0.000 2.727 63 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 63 F C 1.886 177.731 175.800 0.075 0.000 1.107 63 F CA 0.237 58.254 58.000 0.028 0.000 1.277 63 F CB 0.611 39.665 39.000 0.089 0.000 1.079 63 F HN 0.112 nan 8.300 nan 0.000 0.594 64 G N 1.507 110.435 108.800 0.213 0.000 4.886 64 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.305 64 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.305 64 G C 0.799 175.858 174.900 0.265 0.000 1.483 64 G CA 0.951 46.151 45.100 0.166 0.000 1.029 64 G HN 0.334 nan 8.290 nan 0.000 0.746 65 E N 0.969 121.306 120.200 0.229 0.000 2.465 65 E HA 0.267 4.617 4.350 -0.000 0.000 0.209 65 E C 1.279 177.917 176.600 0.063 0.000 0.951 65 E CA 0.556 57.056 56.400 0.168 0.000 0.997 65 E CB 0.240 29.982 29.700 0.070 0.000 1.025 65 E HN 0.573 nan 8.360 nan 0.000 0.500 66 N N 0.938 119.708 118.700 0.117 0.000 2.546 66 N HA 0.078 4.818 4.740 -0.000 0.000 0.286 66 N C 0.473 176.013 175.510 0.050 0.000 1.259 66 N CA -0.273 52.769 53.050 -0.014 0.000 0.939 66 N CB 0.305 38.771 38.487 -0.035 0.000 1.243 66 N HN 0.291 nan 8.380 nan 0.000 0.511 67 W N 0.491 121.868 121.300 0.129 0.000 2.441 67 W HA 0.082 4.742 4.660 0.000 0.000 0.302 67 W C 1.323 177.940 176.519 0.163 0.000 1.191 67 W CA 0.171 57.666 57.345 0.250 0.000 1.327 67 W CB -0.814 28.781 29.460 0.225 0.000 1.128 67 W HN 0.060 nan 8.180 nan 0.000 0.522 68 R N 0.987 121.230 120.500 -0.428 0.000 2.133 68 R HA -0.183 4.156 4.340 -0.000 0.000 0.247 68 R C 1.767 178.018 176.300 -0.081 0.000 1.151 68 R CA 2.220 58.126 56.100 -0.324 0.000 0.971 68 R CB -0.561 29.353 30.300 -0.644 0.000 0.866 68 R HN 0.191 nan 8.270 nan 0.000 0.447 69 D N -0.184 120.153 120.400 -0.106 0.000 2.144 69 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 69 D C 1.261 177.570 176.300 0.014 0.000 0.984 69 D CA 1.101 55.065 54.000 -0.060 0.000 0.834 69 D CB -0.046 40.701 40.800 -0.088 0.000 0.955 69 D HN 0.289 nan 8.370 nan 0.000 0.465 70 N N 0.210 118.954 118.700 0.074 0.000 2.418 70 N HA -0.036 4.704 4.740 -0.000 0.000 0.199 70 N C 0.591 176.229 175.510 0.213 0.000 1.044 70 N CA -0.229 52.968 53.050 0.244 0.000 0.943 70 N CB -0.839 37.684 38.487 0.059 0.000 1.154 70 N HN 0.096 nan 8.380 nan 0.000 0.467 71 F N 2.443 122.497 119.950 0.174 0.000 2.623 71 F HA 0.163 4.690 4.527 -0.000 0.000 0.383 71 F C -0.014 175.782 175.800 -0.007 0.000 1.077 71 F CA 0.186 58.262 58.000 0.126 0.000 1.268 71 F CB 0.345 39.527 39.000 0.304 0.000 1.053 71 F HN -0.034 nan 8.300 nan 0.000 0.571 72 I N 5.990 126.051 120.570 -0.849 0.000 2.607 72 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 72 I C -0.768 174.889 176.117 -0.765 0.000 1.129 72 I CA -0.613 60.293 61.300 -0.657 0.000 1.042 72 I CB 1.852 39.620 38.000 -0.387 0.000 1.242 72 I HN 0.668 nan 8.210 nan 0.000 0.421 73 E N 8.203 128.142 120.200 -0.435 0.000 2.197 73 E HA 0.681 5.030 4.350 -0.000 0.000 0.281 73 E C -1.355 175.231 176.600 -0.024 0.000 0.995 73 E CA -0.519 55.820 56.400 -0.101 0.000 0.808 73 E CB 1.439 31.232 29.700 0.155 0.000 1.093 73 E HN 0.605 nan 8.360 nan 0.000 0.394 74 M N 2.663 122.265 119.600 0.004 0.000 2.421 74 M HA 0.392 4.872 4.480 -0.000 0.000 0.287 74 M C -0.967 175.328 176.300 -0.009 0.000 1.183 74 M CA -1.064 54.231 55.300 -0.007 0.000 0.916 74 M CB 1.684 34.260 32.600 -0.040 0.000 1.701 74 M HN 0.202 nan 8.290 nan 0.000 0.470 75 N N 1.735 120.436 118.700 0.002 0.000 2.475 75 N HA 0.307 5.047 4.740 -0.000 0.000 0.267 75 N C 0.266 175.759 175.510 -0.027 0.000 1.169 75 N CA 0.471 53.515 53.050 -0.009 0.000 0.947 75 N CB 1.819 40.311 38.487 0.008 0.000 1.061 75 N HN 0.909 nan 8.380 nan 0.000 0.466 76 A N 2.642 125.433 122.820 -0.048 0.000 2.251 76 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 76 A C 1.741 179.303 177.584 -0.037 0.000 1.187 76 A CA 0.640 52.646 52.037 -0.050 0.000 0.823 76 A CB -0.215 18.737 19.000 -0.079 0.000 0.846 76 A HN 0.757 nan 8.150 nan 0.000 0.486 77 S N -0.955 114.729 115.700 -0.026 0.000 2.503 77 S HA 0.016 4.485 4.470 -0.000 0.000 0.217 77 S C 0.412 175.006 174.600 -0.012 0.000 0.999 77 S CA 0.270 58.459 58.200 -0.018 0.000 0.914 77 S CB -0.247 62.945 63.200 -0.013 0.000 0.782 77 S HN 0.316 nan 8.310 nan 0.000 0.520 78 D N 3.038 123.432 120.400 -0.010 0.000 2.441 78 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 78 D C 0.833 177.129 176.300 -0.007 0.000 1.257 78 D CA -0.078 53.919 54.000 -0.006 0.000 1.027 78 D CB 0.615 41.413 40.800 -0.003 0.000 1.084 78 D HN 0.435 nan 8.370 nan 0.000 0.514 79 E N 2.304 122.500 120.200 -0.007 0.000 2.333 79 E HA -0.246 4.103 4.350 -0.000 0.000 0.200 79 E C 1.393 177.989 176.600 -0.007 0.000 1.010 79 E CA 0.996 57.391 56.400 -0.009 0.000 0.841 79 E CB -0.400 29.296 29.700 -0.008 0.000 0.757 79 E HN 0.545 nan 8.360 nan 0.000 0.508 80 R N 0.024 120.522 120.500 -0.004 0.000 2.393 80 R HA 0.300 4.640 4.340 -0.000 0.000 0.244 80 R C 1.301 177.601 176.300 0.000 0.000 0.920 80 R CA 0.615 56.714 56.100 -0.002 0.000 1.076 80 R CB 0.283 30.582 30.300 -0.001 0.000 1.119 80 R HN 0.200 nan 8.270 nan 0.000 0.524 81 G N 0.943 109.743 108.800 -0.001 0.000 3.062 81 G HA2 0.026 3.986 3.960 -0.000 0.000 0.228 81 G HA3 0.026 3.986 3.960 -0.000 0.000 0.228 81 G C 1.149 176.052 174.900 0.006 0.000 1.094 81 G CA -0.347 44.755 45.100 0.002 0.000 0.782 81 G HN 0.196 nan 8.290 nan 0.000 0.541 82 I N 1.192 121.763 120.570 0.003 0.000 2.286 82 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 82 I C 1.124 177.255 176.117 0.024 0.000 1.115 82 I CA 1.619 62.924 61.300 0.008 0.000 1.392 82 I CB -0.095 37.901 38.000 -0.008 0.000 1.065 82 I HN 0.080 nan 8.210 nan 0.000 0.418 83 D N -0.062 120.350 120.400 0.020 0.000 2.305 83 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 83 D C 2.108 178.428 176.300 0.034 0.000 0.974 83 D CA 0.579 54.596 54.000 0.028 0.000 0.871 83 D CB 0.366 41.178 40.800 0.019 0.000 0.947 83 D HN 0.288 nan 8.370 nan 0.000 0.516 84 V N 0.957 120.886 119.914 0.025 0.000 2.951 84 V HA -0.054 4.066 4.120 -0.000 0.000 0.255 84 V C 1.011 177.128 176.094 0.037 0.000 1.088 84 V CA 0.715 63.030 62.300 0.025 0.000 1.109 84 V CB 0.394 32.223 31.823 0.011 0.000 0.724 84 V HN -0.089 nan 8.190 nan 0.000 0.471 85 V N 1.546 121.481 119.914 0.035 0.000 2.370 85 V HA 0.351 4.470 4.120 -0.000 0.000 0.279 85 V C 1.208 177.337 176.094 0.057 0.000 1.280 85 V CA 0.152 62.473 62.300 0.035 0.000 1.392 85 V CB -0.045 31.780 31.823 0.005 0.000 1.464 85 V HN 0.421 nan 8.190 nan 0.000 0.525 86 R N -0.157 120.395 120.500 0.086 0.000 2.369 86 R HA 0.098 4.438 4.340 -0.000 0.000 0.210 86 R C 1.783 178.156 176.300 0.122 0.000 0.881 86 R CA 0.223 56.388 56.100 0.109 0.000 1.031 86 R CB 0.279 30.646 30.300 0.113 0.000 1.184 86 R HN 0.643 nan 8.270 nan 0.000 0.581 87 H N 0.668 119.756 119.070 0.029 0.000 2.529 87 H HA 0.021 4.577 4.556 -0.000 0.000 0.277 87 H C 1.656 176.991 175.328 0.011 0.000 0.999 87 H CA 1.358 57.419 56.048 0.022 0.000 1.256 87 H CB 0.417 30.188 29.762 0.014 0.000 1.402 87 H HN -0.025 nan 8.280 nan 0.000 0.566 88 K N 0.190 120.599 120.400 0.015 0.000 2.366 88 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 88 K C 1.258 177.825 176.600 -0.055 0.000 1.044 88 K CA 0.785 57.039 56.287 -0.056 0.000 0.973 88 K CB -0.145 32.309 32.500 -0.077 0.000 0.767 88 K HN 0.278 nan 8.250 nan 0.000 0.475 89 I N 0.530 121.089 120.570 -0.019 0.000 2.716 89 I HA -0.068 4.102 4.170 -0.000 0.000 0.259 89 I C 1.506 177.563 176.117 -0.101 0.000 1.172 89 I CA 1.031 62.332 61.300 0.002 0.000 1.478 89 I CB -0.567 37.489 38.000 0.094 0.000 1.104 89 I HN 0.178 nan 8.210 nan 0.000 0.439 90 K N 0.708 121.039 120.400 -0.115 0.000 2.242 90 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 90 K C 1.905 178.396 176.600 -0.182 0.000 1.050 90 K CA 0.513 56.708 56.287 -0.152 0.000 0.981 90 K CB 0.218 32.667 32.500 -0.086 0.000 0.795 90 K HN 0.110 nan 8.250 nan 0.000 0.477 91 E N 0.964 121.038 120.200 -0.210 0.000 2.152 91 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 91 E C 1.539 178.101 176.600 -0.064 0.000 0.983 91 E CA 0.921 57.232 56.400 -0.148 0.000 0.818 91 E CB -0.172 29.430 29.700 -0.162 0.000 0.758 91 E HN 0.194 nan 8.360 nan 0.000 0.467 92 F N 0.092 119.914 119.950 -0.213 0.000 2.416 92 F HA 0.292 4.819 4.527 -0.000 0.000 0.296 92 F C 1.845 177.506 175.800 -0.231 0.000 1.099 92 F CA 1.041 58.919 58.000 -0.203 0.000 1.427 92 F CB -0.127 38.754 39.000 -0.198 0.000 1.079 92 F HN 0.138 nan 8.300 nan 0.000 0.536 93 A N -0.240 122.368 122.820 -0.353 0.000 2.095 93 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 93 A C 2.259 179.672 177.584 -0.285 0.000 1.162 93 A CA 0.365 52.110 52.037 -0.487 0.000 0.753 93 A CB -0.470 17.973 19.000 -0.929 0.000 0.840 93 A HN 0.334 nan 8.150 nan 0.000 0.468 94 R N 0.490 120.869 120.500 -0.202 0.000 2.161 94 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 94 R C 0.072 176.300 176.300 -0.121 0.000 1.055 94 R CA 1.171 57.202 56.100 -0.115 0.000 0.996 94 R CB -0.090 30.164 30.300 -0.076 0.000 0.901 94 R HN 0.519 nan 8.270 nan 0.000 0.456 95 T N -0.345 114.110 114.554 -0.165 0.000 2.737 95 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 95 T C -0.014 174.564 174.700 -0.203 0.000 0.922 95 T CA -0.636 61.369 62.100 -0.158 0.000 1.079 95 T CB 1.619 70.402 68.868 -0.142 0.000 0.892 95 T HN 0.177 nan 8.240 nan 0.000 0.514 96 A N 5.327 128.062 122.820 -0.142 0.000 2.401 96 A HA 0.548 4.868 4.320 -0.000 0.000 0.259 96 A C -2.143 175.351 177.584 -0.150 0.000 1.103 96 A CA -1.789 50.171 52.037 -0.129 0.000 0.789 96 A CB -0.481 18.478 19.000 -0.069 0.000 1.035 96 A HN 0.656 nan 8.150 nan 0.000 0.491 97 P HA 0.036 nan 4.420 nan 0.000 0.255 97 P C -0.672 176.550 177.300 -0.130 0.000 1.173 97 P CA 0.424 63.395 63.100 -0.214 0.000 0.780 97 P CB -0.231 31.357 31.700 -0.187 0.000 0.758 98 I N 3.315 123.803 120.570 -0.137 0.000 2.576 98 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 98 I C 1.626 177.711 176.117 -0.053 0.000 1.126 98 I CA 1.311 62.561 61.300 -0.083 0.000 1.362 98 I CB -0.659 37.292 38.000 -0.082 0.000 1.419 98 I HN 0.667 nan 8.210 nan 0.000 0.533 99 G N 4.205 112.990 108.800 -0.024 0.000 3.154 99 G HA2 0.163 4.122 3.960 -0.000 0.000 0.114 99 G HA3 0.163 4.122 3.960 -0.000 0.000 0.114 99 G C 0.533 175.443 174.900 0.017 0.000 2.421 99 G CA -0.038 45.063 45.100 0.002 0.000 1.271 99 G HN 1.003 nan 8.290 nan 0.000 0.371 100 G N -0.027 108.793 108.800 0.033 0.000 5.181 100 G HA2 0.652 4.612 3.960 -0.000 0.000 0.208 100 G HA3 0.652 4.612 3.960 -0.000 0.000 0.208 100 G C -0.128 174.820 174.900 0.080 0.000 0.786 100 G CA 1.404 46.533 45.100 0.048 0.000 0.803 100 G HN 1.722 nan 8.290 nan 0.000 0.404 101 A N 0.440 123.313 122.820 0.089 0.000 2.355 101 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 101 A C -1.565 176.117 177.584 0.163 0.000 1.117 101 A CA -1.536 50.593 52.037 0.153 0.000 0.785 101 A CB 2.033 21.131 19.000 0.163 0.000 1.254 101 A HN -0.025 nan 8.150 nan 0.000 0.453 102 P HA 0.128 nan 4.420 nan 0.000 0.220 102 P C 0.016 177.511 177.300 0.326 0.000 1.154 102 P CA 0.788 64.060 63.100 0.286 0.000 0.830 102 P CB -0.016 31.847 31.700 0.270 0.000 0.803 103 F N -1.888 118.104 119.950 0.069 0.000 2.618 103 F HA 0.784 5.311 4.527 -0.000 0.000 0.332 103 F C -0.190 175.673 175.800 0.105 0.000 1.061 103 F CA -1.458 56.575 58.000 0.055 0.000 0.974 103 F CB 1.662 40.708 39.000 0.077 0.000 1.310 103 F HN -0.498 nan 8.300 nan 0.000 0.491 104 K N 1.277 121.713 120.400 0.061 0.000 2.508 104 K HA 0.652 4.972 4.320 -0.000 0.000 0.260 104 K C -1.684 175.115 176.600 0.332 0.000 0.949 104 K CA -0.764 55.531 56.287 0.014 0.000 0.834 104 K CB 3.244 35.309 32.500 -0.724 0.000 1.365 104 K HN 0.631 nan 8.250 nan 0.000 0.437 105 I N 2.584 123.533 120.570 0.632 0.000 2.569 105 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 105 I C -0.837 175.388 176.117 0.180 0.000 1.028 105 I CA -0.854 60.704 61.300 0.429 0.000 1.082 105 I CB 1.721 39.996 38.000 0.458 0.000 1.264 105 I HN 0.371 nan 8.210 nan 0.000 0.429 106 I N 5.279 125.812 120.570 -0.062 0.000 2.499 106 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 106 I C -1.029 175.058 176.117 -0.050 0.000 1.048 106 I CA -0.489 60.645 61.300 -0.277 0.000 1.062 106 I CB 1.986 39.708 38.000 -0.463 0.000 1.238 106 I HN 0.336 nan 8.210 nan 0.000 0.426 107 F N 7.488 127.264 119.950 -0.289 0.000 2.404 107 F HA 0.644 5.170 4.527 -0.000 0.000 0.339 107 F C -1.019 174.744 175.800 -0.061 0.000 1.105 107 F CA -0.687 57.252 58.000 -0.101 0.000 1.087 107 F CB 1.230 40.216 39.000 -0.023 0.000 1.143 107 F HN 0.250 nan 8.300 nan 0.000 0.491 108 L N 6.293 127.108 121.223 -0.681 0.000 2.454 108 L HA 0.318 4.657 4.340 -0.000 0.000 0.258 108 L C -0.786 175.706 176.870 -0.630 0.000 1.025 108 L CA -0.388 54.185 54.840 -0.444 0.000 0.901 108 L CB 0.316 42.268 42.059 -0.179 0.000 1.210 108 L HN 0.547 nan 8.230 nan 0.000 0.457 109 D N 2.809 122.906 120.400 -0.506 0.000 2.382 109 D HA 0.119 4.759 4.640 -0.000 0.000 0.240 109 D C 0.414 176.624 176.300 -0.150 0.000 1.146 109 D CA 0.622 54.455 54.000 -0.278 0.000 0.897 109 D CB 0.920 41.731 40.800 0.019 0.000 1.197 109 D HN 0.503 nan 8.370 nan 0.000 0.432 110 E N 0.429 120.570 120.200 -0.098 0.000 2.637 110 E HA -0.286 4.064 4.350 -0.000 0.000 0.265 110 E C 0.858 177.417 176.600 -0.067 0.000 1.073 110 E CA 0.652 57.016 56.400 -0.060 0.000 0.778 110 E CB -1.696 27.985 29.700 -0.033 0.000 1.362 110 E HN 0.519 nan 8.360 nan 0.000 0.413 111 A N 1.697 124.461 122.820 -0.094 0.000 1.917 111 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 111 A C 1.599 179.154 177.584 -0.048 0.000 1.182 111 A CA 1.847 53.834 52.037 -0.083 0.000 0.633 111 A CB -0.344 18.597 19.000 -0.099 0.000 0.819 111 A HN 0.420 nan 8.150 nan 0.000 0.448 112 D N -0.308 120.074 120.400 -0.029 0.000 2.644 112 D HA 0.298 4.938 4.640 -0.000 0.000 0.252 112 D C 0.707 177.009 176.300 0.003 0.000 1.254 112 D CA 0.727 54.726 54.000 -0.001 0.000 0.884 112 D CB 0.015 40.830 40.800 0.024 0.000 1.034 112 D HN 0.349 nan 8.370 nan 0.000 0.473 113 A N 0.033 122.846 122.820 -0.011 0.000 2.390 113 A HA 0.266 4.586 4.320 -0.000 0.000 0.225 113 A C 0.801 178.379 177.584 -0.009 0.000 1.232 113 A CA -0.321 51.712 52.037 -0.006 0.000 0.964 113 A CB 0.323 19.317 19.000 -0.010 0.000 1.064 113 A HN 0.254 nan 8.150 nan 0.000 0.525 114 L N 1.702 122.915 121.223 -0.018 0.000 2.334 114 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 114 L C 0.944 177.804 176.870 -0.017 0.000 1.075 114 L CA -0.472 54.355 54.840 -0.021 0.000 0.804 114 L CB 1.545 43.584 42.059 -0.034 0.000 1.174 114 L HN 0.341 nan 8.230 nan 0.000 0.438 115 T N -0.693 113.852 114.554 -0.016 0.000 2.868 115 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 115 T C 1.382 176.070 174.700 -0.020 0.000 1.028 115 T CA -0.184 61.908 62.100 -0.014 0.000 1.059 115 T CB 1.396 70.257 68.868 -0.011 0.000 0.991 115 T HN 0.679 nan 8.240 nan 0.000 0.531 116 A N 1.832 124.641 122.820 -0.018 0.000 1.969 116 A HA -0.301 4.019 4.320 -0.000 0.000 0.223 116 A C 1.778 179.345 177.584 -0.029 0.000 1.218 116 A CA 2.739 54.762 52.037 -0.023 0.000 0.667 116 A CB -1.514 17.475 19.000 -0.018 0.000 0.826 116 A HN 0.988 nan 8.150 nan 0.000 0.472 117 D N -0.204 120.181 120.400 -0.025 0.000 2.081 117 D HA 0.033 4.673 4.640 -0.000 0.000 0.194 117 D C 2.282 178.561 176.300 -0.035 0.000 0.986 117 D CA 1.822 55.806 54.000 -0.027 0.000 0.837 117 D CB -0.500 40.288 40.800 -0.020 0.000 0.985 117 D HN 0.477 nan 8.370 nan 0.000 0.448 118 A N 0.658 123.457 122.820 -0.036 0.000 2.032 118 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 118 A C 2.022 179.566 177.584 -0.067 0.000 1.165 118 A CA 1.522 53.533 52.037 -0.044 0.000 0.645 118 A CB -0.663 18.313 19.000 -0.039 0.000 0.807 118 A HN 0.265 nan 8.150 nan 0.000 0.453 119 Q N -0.519 119.240 119.800 -0.069 0.000 2.135 119 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 119 Q C 2.428 178.363 176.000 -0.109 0.000 0.981 119 Q CA 1.427 57.173 55.803 -0.094 0.000 0.856 119 Q CB -0.502 28.192 28.738 -0.074 0.000 0.902 119 Q HN 0.700 nan 8.270 nan 0.000 0.425 120 A N 1.785 124.557 122.820 -0.081 0.000 1.908 120 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 120 A C 2.414 179.944 177.584 -0.089 0.000 1.181 120 A CA 1.708 53.699 52.037 -0.077 0.000 0.627 120 A CB -0.842 18.127 19.000 -0.052 0.000 0.818 120 A HN 0.410 nan 8.150 nan 0.000 0.445 121 A N -0.961 121.812 122.820 -0.079 0.000 2.139 121 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 121 A C 2.036 179.562 177.584 -0.096 0.000 1.159 121 A CA 1.578 53.577 52.037 -0.063 0.000 0.662 121 A CB -0.577 18.399 19.000 -0.040 0.000 0.796 121 A HN 0.528 nan 8.150 nan 0.000 0.463 122 L N -0.889 120.220 121.223 -0.191 0.000 2.046 122 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 122 L C 2.545 179.272 176.870 -0.238 0.000 1.077 122 L CA 1.967 56.593 54.840 -0.356 0.000 0.747 122 L CB -0.300 41.453 42.059 -0.511 0.000 0.896 122 L HN 0.421 nan 8.230 nan 0.000 0.432 123 R N -0.603 119.798 120.500 -0.166 0.000 2.120 123 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 123 R C 1.687 177.951 176.300 -0.060 0.000 1.123 123 R CA 1.129 57.160 56.100 -0.115 0.000 0.975 123 R CB -0.021 30.225 30.300 -0.090 0.000 0.866 123 R HN 0.263 nan 8.270 nan 0.000 0.446 124 R N -0.589 119.886 120.500 -0.043 0.000 2.404 124 R HA 0.032 4.372 4.340 -0.000 0.000 0.236 124 R C 0.369 176.645 176.300 -0.040 0.000 1.044 124 R CA 0.993 57.069 56.100 -0.039 0.000 1.133 124 R CB 0.461 30.746 30.300 -0.026 0.000 1.142 124 R HN 0.307 nan 8.270 nan 0.000 0.512 125 T N -4.998 109.577 114.554 0.036 0.000 3.186 125 T HA 0.223 4.573 4.350 -0.000 0.000 0.292 125 T C 1.380 176.268 174.700 0.314 0.000 0.915 125 T CA -0.387 61.829 62.100 0.193 0.000 0.902 125 T CB 0.174 69.361 68.868 0.531 0.000 1.192 125 T HN -0.049 nan 8.240 nan 0.000 0.563 126 M N 1.207 120.902 119.600 0.159 0.000 2.257 126 M HA 0.273 4.753 4.480 -0.000 0.000 0.260 126 M C 2.255 178.674 176.300 0.199 0.000 1.102 126 M CA 1.245 56.675 55.300 0.217 0.000 1.169 126 M CB -0.150 32.417 32.600 -0.055 0.000 1.323 126 M HN 0.161 nan 8.290 nan 0.000 0.447 127 E N 0.065 120.305 120.200 0.067 0.000 2.274 127 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 127 E C 1.795 178.377 176.600 -0.030 0.000 0.996 127 E CA 0.832 57.252 56.400 0.033 0.000 0.840 127 E CB 0.136 29.838 29.700 0.005 0.000 0.772 127 E HN 0.355 nan 8.360 nan 0.000 0.491 128 M N -0.714 118.799 119.600 -0.144 0.000 2.486 128 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 128 M C -0.244 175.829 176.300 -0.378 0.000 1.125 128 M CA 0.939 56.032 55.300 -0.345 0.000 1.144 128 M CB 0.691 32.940 32.600 -0.584 0.000 1.353 128 M HN -0.072 nan 8.290 nan 0.000 0.466 129 Y N -0.550 119.834 120.300 0.139 0.000 2.748 129 Y HA 0.324 4.874 4.550 -0.000 0.000 0.359 129 Y C 0.681 176.696 175.900 0.193 0.000 1.030 129 Y CA -0.727 57.459 58.100 0.144 0.000 1.169 129 Y CB 0.326 38.875 38.460 0.147 0.000 1.127 129 Y HN 0.146 nan 8.280 nan 0.000 0.644 130 S N -0.970 114.877 115.700 0.245 0.000 2.666 130 S HA 0.187 4.656 4.470 -0.000 0.000 0.239 130 S C 0.689 175.351 174.600 0.103 0.000 1.031 130 S CA -0.463 57.836 58.200 0.166 0.000 1.015 130 S CB 0.172 63.458 63.200 0.143 0.000 0.981 130 S HN 0.485 nan 8.310 nan 0.000 0.547 131 K N 1.502 121.977 120.400 0.126 0.000 2.399 131 K HA 0.296 4.616 4.320 -0.000 0.000 0.204 131 K C 0.974 177.643 176.600 0.116 0.000 1.023 131 K CA 0.570 56.915 56.287 0.097 0.000 1.127 131 K CB 0.620 33.166 32.500 0.077 0.000 0.856 131 K HN 0.520 nan 8.250 nan 0.000 0.514 132 S N -2.108 113.678 115.700 0.143 0.000 3.718 132 S HA 0.112 4.582 4.470 -0.000 0.000 0.238 132 S C 0.439 175.043 174.600 0.006 0.000 1.136 132 S CA -0.481 57.752 58.200 0.056 0.000 0.950 132 S CB 0.253 63.460 63.200 0.011 0.000 1.096 132 S HN 0.105 nan 8.310 nan 0.000 0.467 133 C N 2.106 121.469 119.300 0.106 0.000 2.358 133 C HA 0.929 5.389 4.460 -0.000 0.000 0.354 133 C C -0.078 175.023 174.990 0.185 0.000 1.183 133 C CA -0.292 58.787 59.018 0.103 0.000 2.150 133 C CB 1.304 29.120 27.740 0.127 0.000 2.361 133 C HN 0.686 nan 8.230 nan 0.000 0.535 134 R N 0.663 121.233 120.500 0.117 0.000 2.604 134 R HA 0.568 4.908 4.340 -0.000 0.000 0.270 134 R C -1.835 174.508 176.300 0.072 0.000 1.052 134 R CA -0.206 55.980 56.100 0.144 0.000 0.902 134 R CB 1.026 31.428 30.300 0.171 0.000 1.233 134 R HN 0.580 nan 8.270 nan 0.000 0.455 135 F N 3.026 123.248 119.950 0.452 0.000 2.480 135 F HA 0.589 5.116 4.527 -0.000 0.000 0.329 135 F C 0.117 176.009 175.800 0.154 0.000 1.091 135 F CA -0.647 57.511 58.000 0.263 0.000 0.972 135 F CB 1.421 40.536 39.000 0.191 0.000 1.150 135 F HN 0.160 nan 8.300 nan 0.000 0.467 136 I N 4.627 125.330 120.570 0.222 0.000 2.389 136 I HA 0.325 4.494 4.170 -0.000 0.000 0.288 136 I C -1.026 174.997 176.117 -0.157 0.000 0.999 136 I CA -0.504 60.795 61.300 -0.001 0.000 1.129 136 I CB 1.442 39.416 38.000 -0.043 0.000 1.288 136 I HN 0.338 nan 8.210 nan 0.000 0.444 137 L N 5.523 126.655 121.223 -0.151 0.000 2.276 137 L HA 0.381 4.720 4.340 -0.000 0.000 0.286 137 L C 0.295 177.083 176.870 -0.137 0.000 1.024 137 L CA -0.263 54.470 54.840 -0.180 0.000 0.826 137 L CB 1.562 43.582 42.059 -0.066 0.000 1.211 137 L HN 0.563 nan 8.230 nan 0.000 0.422 138 S N 3.149 118.682 115.700 -0.278 0.000 2.525 138 S HA 0.650 5.120 4.470 -0.000 0.000 0.278 138 S C -0.335 174.233 174.600 -0.053 0.000 1.234 138 S CA -0.556 57.602 58.200 -0.070 0.000 1.058 138 S CB 0.639 63.798 63.200 -0.067 0.000 0.983 138 S HN 0.790 nan 8.310 nan 0.000 0.495 139 C N 4.104 123.412 119.300 0.012 0.000 3.170 139 C HA 0.586 5.046 4.460 -0.000 0.000 0.319 139 C C 1.187 176.146 174.990 -0.052 0.000 1.260 139 C CA -0.929 58.080 59.018 -0.015 0.000 1.374 139 C CB 0.716 28.467 27.740 0.018 0.000 1.739 139 C HN 0.824 nan 8.230 nan 0.000 0.479 140 N N -0.125 118.486 118.700 -0.149 0.000 2.106 140 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 140 N C -0.293 174.890 175.510 -0.544 0.000 1.029 140 N CA 1.404 54.214 53.050 -0.400 0.000 0.848 140 N CB -0.159 38.004 38.487 -0.540 0.000 1.007 140 N HN 0.849 nan 8.380 nan 0.000 0.423 141 Y N -1.516 118.816 120.300 0.053 0.000 2.457 141 Y HA 0.319 4.869 4.550 -0.000 0.000 0.343 141 Y C 0.943 176.874 175.900 0.052 0.000 0.994 141 Y CA -0.871 57.261 58.100 0.054 0.000 1.031 141 Y CB 1.868 40.351 38.460 0.039 0.000 1.246 141 Y HN -0.389 nan 8.280 nan 0.000 0.449 142 V N 1.213 121.257 119.914 0.217 0.000 2.343 142 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 142 V C 2.229 178.388 176.094 0.108 0.000 1.051 142 V CA 2.587 64.969 62.300 0.137 0.000 1.036 142 V CB -0.301 31.590 31.823 0.114 0.000 0.654 142 V HN 0.974 nan 8.190 nan 0.000 0.451 143 S N -0.047 115.719 115.700 0.110 0.000 2.423 143 S HA -0.294 4.176 4.470 -0.000 0.000 0.238 143 S C 1.925 176.560 174.600 0.059 0.000 1.028 143 S CA 2.021 60.257 58.200 0.061 0.000 1.000 143 S CB -0.403 62.810 63.200 0.021 0.000 0.797 143 S HN 0.551 nan 8.310 nan 0.000 0.487 144 R N -0.084 120.474 120.500 0.096 0.000 2.334 144 R HA 0.463 4.803 4.340 -0.000 0.000 0.220 144 R C -0.446 175.882 176.300 0.047 0.000 0.917 144 R CA 0.104 56.251 56.100 0.078 0.000 1.073 144 R CB 0.031 30.405 30.300 0.124 0.000 1.056 144 R HN 0.467 nan 8.270 nan 0.000 0.506 145 I N 2.483 123.077 120.570 0.040 0.000 2.354 145 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 145 I C 0.252 176.372 176.117 0.006 0.000 1.007 145 I CA -1.167 60.142 61.300 0.015 0.000 1.167 145 I CB 1.353 39.362 38.000 0.015 0.000 1.320 145 I HN 0.057 nan 8.210 nan 0.000 0.458 146 I N 2.766 123.332 120.570 -0.006 0.000 2.948 146 I HA -0.024 4.145 4.170 -0.000 0.000 0.303 146 I C 1.398 177.508 176.117 -0.012 0.000 1.224 146 I CA 0.075 61.369 61.300 -0.010 0.000 1.442 146 I CB 0.635 38.624 38.000 -0.018 0.000 1.328 146 I HN 0.663 nan 8.210 nan 0.000 0.578 147 E N 5.583 125.778 120.200 -0.008 0.000 2.070 147 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 147 E C -0.424 176.168 176.600 -0.012 0.000 1.004 147 E CA 1.891 58.287 56.400 -0.007 0.000 0.805 147 E CB -1.482 28.215 29.700 -0.004 0.000 0.744 147 E HN 0.691 nan 8.360 nan 0.000 0.451 148 P HA -0.134 nan 4.420 nan 0.000 0.225 148 P C 1.057 178.334 177.300 -0.038 0.000 1.141 148 P CA 1.114 64.199 63.100 -0.026 0.000 0.774 148 P CB -0.127 31.554 31.700 -0.032 0.000 0.760 149 I N -1.913 118.634 120.570 -0.039 0.000 2.947 149 I HA -0.064 4.106 4.170 -0.000 0.000 0.263 149 I C 2.267 178.372 176.117 -0.019 0.000 1.130 149 I CA 0.281 61.549 61.300 -0.053 0.000 1.448 149 I CB -0.678 37.278 38.000 -0.074 0.000 1.222 149 I HN -0.182 nan 8.210 nan 0.000 0.453 150 Q N 0.757 120.555 119.800 -0.004 0.000 2.217 150 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 150 Q C 2.314 178.323 176.000 0.014 0.000 0.988 150 Q CA 1.881 57.691 55.803 0.012 0.000 0.878 150 Q CB -0.341 28.404 28.738 0.012 0.000 0.909 150 Q HN 0.365 nan 8.270 nan 0.000 0.424 151 S N 0.247 115.951 115.700 0.007 0.000 2.372 151 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 151 S C 1.499 176.118 174.600 0.031 0.000 1.044 151 S CA 1.229 59.437 58.200 0.013 0.000 1.050 151 S CB 0.005 63.207 63.200 0.003 0.000 0.901 151 S HN 0.299 nan 8.310 nan 0.000 0.447 152 R N -0.803 119.718 120.500 0.034 0.000 2.515 152 R HA 0.275 4.615 4.340 -0.000 0.000 0.294 152 R C -0.805 175.581 176.300 0.143 0.000 1.021 152 R CA -0.169 55.981 56.100 0.083 0.000 1.081 152 R CB 0.037 30.369 30.300 0.055 0.000 1.263 152 R HN 0.264 nan 8.270 nan 0.000 0.557 153 C N 0.700 120.059 119.300 0.099 0.000 2.498 153 C HA 0.600 5.060 4.460 -0.000 0.000 0.316 153 C C 0.378 175.403 174.990 0.058 0.000 1.209 153 C CA -1.037 58.051 59.018 0.117 0.000 1.518 153 C CB 1.530 29.328 27.740 0.097 0.000 2.147 153 C HN 0.453 nan 8.230 nan 0.000 0.483 154 A N 3.292 126.145 122.820 0.056 0.000 2.354 154 A HA 0.579 4.899 4.320 -0.000 0.000 0.281 154 A C -0.211 177.169 177.584 -0.339 0.000 1.174 154 A CA -0.025 51.951 52.037 -0.101 0.000 0.828 154 A CB 0.225 19.220 19.000 -0.008 0.000 1.099 154 A HN 0.749 nan 8.150 nan 0.000 0.516 155 V N 2.961 122.578 119.914 -0.495 0.000 2.539 155 V HA 0.560 4.680 4.120 -0.000 0.000 0.292 155 V C -0.802 174.809 176.094 -0.804 0.000 1.045 155 V CA -0.025 62.040 62.300 -0.393 0.000 0.945 155 V CB 1.074 32.821 31.823 -0.127 0.000 0.993 155 V HN 0.701 nan 8.190 nan 0.000 0.464 156 F N 3.587 123.663 119.950 0.211 0.000 2.579 156 F HA 0.557 5.084 4.527 -0.000 0.000 0.325 156 F C 0.281 176.160 175.800 0.132 0.000 1.162 156 F CA -0.759 57.293 58.000 0.087 0.000 0.946 156 F CB 1.512 40.493 39.000 -0.032 0.000 1.211 156 F HN 0.237 nan 8.300 nan 0.000 0.447 157 R N 3.109 123.713 120.500 0.174 0.000 2.204 157 R HA 0.386 4.726 4.340 -0.000 0.000 0.341 157 R C -1.259 175.114 176.300 0.123 0.000 1.035 157 R CA -0.589 55.627 56.100 0.194 0.000 0.887 157 R CB 0.478 30.854 30.300 0.125 0.000 1.114 157 R HN 0.365 nan 8.270 nan 0.000 0.473 158 F N 2.724 122.700 119.950 0.043 0.000 2.504 158 F HA 0.137 4.664 4.527 -0.000 0.000 0.369 158 F C 1.067 176.884 175.800 0.029 0.000 1.082 158 F CA 0.080 58.087 58.000 0.012 0.000 1.216 158 F CB 0.493 39.490 39.000 -0.005 0.000 1.108 158 F HN 0.143 nan 8.300 nan 0.000 0.554 159 K N 4.990 125.478 120.400 0.146 0.000 2.098 159 K HA 0.326 4.646 4.320 -0.000 0.000 0.258 159 K C -2.455 174.210 176.600 0.107 0.000 0.973 159 K CA -1.860 54.489 56.287 0.103 0.000 0.898 159 K CB 0.731 33.261 32.500 0.050 0.000 1.057 159 K HN 0.247 nan 8.250 nan 0.000 0.447 160 P HA -0.078 nan 4.420 nan 0.000 0.264 160 P C 0.521 177.834 177.300 0.022 0.000 1.229 160 P CA 0.068 63.195 63.100 0.045 0.000 0.780 160 P CB 0.379 32.090 31.700 0.018 0.000 0.808 161 V N 6.105 126.037 119.914 0.031 0.000 4.025 161 V HA -0.091 4.028 4.120 -0.000 0.000 0.292 161 V C -2.026 174.043 176.094 -0.042 0.000 1.155 161 V CA 0.435 62.743 62.300 0.013 0.000 1.284 161 V CB -0.993 30.844 31.823 0.023 0.000 1.155 161 V HN 0.599 nan 8.190 nan 0.000 0.487 162 P HA 0.453 nan 4.420 nan 0.000 0.310 162 P C -0.150 177.107 177.300 -0.071 0.000 1.278 162 P CA -0.791 62.279 63.100 -0.049 0.000 0.892 162 P CB 1.136 32.823 31.700 -0.020 0.000 1.352 163 K N 0.193 120.564 120.400 -0.049 0.000 1.967 163 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 163 K C 1.528 178.107 176.600 -0.035 0.000 1.044 163 K CA 1.891 58.150 56.287 -0.046 0.000 0.942 163 K CB -0.346 32.140 32.500 -0.024 0.000 0.726 163 K HN 0.281 nan 8.250 nan 0.000 0.440 164 E N 0.406 120.598 120.200 -0.014 0.000 2.150 164 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 164 E C 1.749 178.358 176.600 0.015 0.000 0.985 164 E CA 1.208 57.608 56.400 0.001 0.000 0.814 164 E CB -0.209 29.495 29.700 0.006 0.000 0.752 164 E HN 0.443 nan 8.360 nan 0.000 0.466 165 A N 0.767 123.597 122.820 0.017 0.000 1.898 165 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 165 A C 2.179 179.824 177.584 0.101 0.000 1.181 165 A CA 1.681 53.751 52.037 0.054 0.000 0.620 165 A CB -0.475 18.559 19.000 0.057 0.000 0.819 165 A HN 0.330 nan 8.150 nan 0.000 0.442 166 M N -0.779 118.830 119.600 0.015 0.000 2.098 166 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 166 M C 2.132 178.467 176.300 0.057 0.000 1.072 166 M CA 2.197 57.476 55.300 -0.035 0.000 1.133 166 M CB -0.205 32.124 32.600 -0.451 0.000 1.344 166 M HN 0.320 nan 8.290 nan 0.000 0.414 167 K N 0.460 120.862 120.400 0.003 0.000 2.089 167 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 167 K C 2.078 178.708 176.600 0.049 0.000 1.048 167 K CA 2.248 58.549 56.287 0.022 0.000 0.926 167 K CB -0.189 32.315 32.500 0.006 0.000 0.714 167 K HN 0.375 nan 8.250 nan 0.000 0.448 168 K N 0.502 120.936 120.400 0.056 0.000 1.985 168 K HA -0.237 4.082 4.320 -0.000 0.000 0.210 168 K C 2.237 178.880 176.600 0.071 0.000 1.047 168 K CA 1.814 58.134 56.287 0.054 0.000 0.932 168 K CB -0.231 32.298 32.500 0.048 0.000 0.716 168 K HN -0.047 nan 8.250 nan 0.000 0.439 169 R N 1.123 121.698 120.500 0.126 0.000 2.105 169 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 169 R C 2.068 178.423 176.300 0.091 0.000 1.135 169 R CA 1.567 57.739 56.100 0.121 0.000 0.967 169 R CB -0.754 29.675 30.300 0.215 0.000 0.861 169 R HN 0.369 nan 8.270 nan 0.000 0.442 170 L N -0.239 121.076 121.223 0.153 0.000 2.046 170 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 170 L C 2.423 179.325 176.870 0.053 0.000 1.077 170 L CA 1.362 56.274 54.840 0.120 0.000 0.747 170 L CB -0.473 41.660 42.059 0.123 0.000 0.896 170 L HN 0.235 nan 8.230 nan 0.000 0.432 171 L N -0.380 120.867 121.223 0.040 0.000 2.042 171 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 171 L C 2.601 179.457 176.870 -0.023 0.000 1.076 171 L CA 1.444 56.295 54.840 0.019 0.000 0.749 171 L CB -0.399 41.672 42.059 0.020 0.000 0.893 171 L HN 0.302 nan 8.230 nan 0.000 0.432 172 E N -0.013 120.163 120.200 -0.040 0.000 2.077 172 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 172 E C 2.169 178.641 176.600 -0.213 0.000 0.989 172 E CA 1.165 57.521 56.400 -0.073 0.000 0.800 172 E CB -0.070 29.610 29.700 -0.033 0.000 0.746 172 E HN 0.453 nan 8.360 nan 0.000 0.452 173 I N 0.859 121.200 120.570 -0.381 0.000 2.423 173 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 173 I C 2.209 177.896 176.117 -0.717 0.000 1.151 173 I CA 0.872 61.621 61.300 -0.917 0.000 1.421 173 I CB -0.973 36.635 38.000 -0.654 0.000 1.079 173 I HN 0.283 nan 8.210 nan 0.000 0.431 174 C N 0.349 119.513 119.300 -0.226 0.000 2.668 174 C HA -0.049 4.411 4.460 -0.000 0.000 0.283 174 C C 2.801 177.746 174.990 -0.075 0.000 1.317 174 C CA 0.108 59.110 59.018 -0.026 0.000 1.696 174 C CB -0.680 27.146 27.740 0.144 0.000 2.138 174 C HN 0.493 nan 8.230 nan 0.000 0.520 175 E N 1.064 121.235 120.200 -0.049 0.000 2.147 175 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 175 E C 1.450 178.019 176.600 -0.052 0.000 1.005 175 E CA 1.208 57.591 56.400 -0.029 0.000 0.810 175 E CB -0.079 29.611 29.700 -0.017 0.000 0.736 175 E HN 0.561 nan 8.360 nan 0.000 0.460 176 K N -0.138 120.205 120.400 -0.095 0.000 2.505 176 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 176 K C 0.614 177.135 176.600 -0.132 0.000 1.025 176 K CA 0.246 56.492 56.287 -0.068 0.000 1.086 176 K CB 0.430 32.951 32.500 0.035 0.000 0.840 176 K HN 0.003 nan 8.250 nan 0.000 0.514 177 E N -0.554 119.518 120.200 -0.214 0.000 2.801 177 E HA 0.053 4.403 4.350 -0.000 0.000 0.212 177 E C -0.032 176.592 176.600 0.039 0.000 0.963 177 E CA 0.023 56.287 56.400 -0.226 0.000 1.247 177 E CB 1.401 30.551 29.700 -0.916 0.000 1.076 177 E HN 0.334 nan 8.360 nan 0.000 0.504 178 G N 1.762 110.585 108.800 0.040 0.000 2.338 178 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.296 178 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.296 178 G C 0.099 175.089 174.900 0.150 0.000 1.040 178 G CA 0.685 45.836 45.100 0.084 0.000 1.004 178 G HN 0.101 nan 8.290 nan 0.000 0.509 179 V N 0.073 120.108 119.914 0.200 0.000 2.555 179 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 179 V C 0.392 176.563 176.094 0.128 0.000 1.038 179 V CA -0.804 61.629 62.300 0.221 0.000 0.887 179 V CB 2.039 34.120 31.823 0.430 0.000 0.991 179 V HN 0.337 nan 8.190 nan 0.000 0.434 180 K N 5.261 125.709 120.400 0.080 0.000 2.357 180 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 180 K C -0.965 175.653 176.600 0.031 0.000 1.069 180 K CA -0.342 55.974 56.287 0.048 0.000 0.994 180 K CB 0.715 33.236 32.500 0.034 0.000 1.411 180 K HN 0.495 nan 8.250 nan 0.000 0.450 181 I N 0.649 121.239 120.570 0.033 0.000 2.532 181 I HA 0.126 4.295 4.170 -0.000 0.000 0.292 181 I C 1.169 177.288 176.117 0.003 0.000 1.014 181 I CA -0.564 60.742 61.300 0.010 0.000 1.340 181 I CB 0.843 38.850 38.000 0.012 0.000 1.422 181 I HN 0.416 nan 8.210 nan 0.000 0.528 182 T N -0.099 114.448 114.554 -0.011 0.000 2.810 182 T HA 0.274 4.624 4.350 -0.000 0.000 0.277 182 T C 0.890 175.582 174.700 -0.013 0.000 0.973 182 T CA -0.554 61.540 62.100 -0.011 0.000 0.949 182 T CB 0.968 69.826 68.868 -0.016 0.000 1.075 182 T HN 0.567 nan 8.240 nan 0.000 0.537 183 E N 0.558 120.752 120.200 -0.010 0.000 2.072 183 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 183 E C 1.802 178.389 176.600 -0.020 0.000 0.985 183 E CA 1.228 57.622 56.400 -0.009 0.000 0.801 183 E CB -0.443 29.256 29.700 -0.003 0.000 0.750 183 E HN 0.640 nan 8.360 nan 0.000 0.452 184 D N -0.096 120.287 120.400 -0.027 0.000 2.106 184 D HA -0.154 4.485 4.640 -0.000 0.000 0.191 184 D C 1.884 178.128 176.300 -0.094 0.000 0.997 184 D CA 1.669 55.641 54.000 -0.045 0.000 0.834 184 D CB -0.708 40.069 40.800 -0.039 0.000 0.956 184 D HN 0.321 nan 8.370 nan 0.000 0.448 185 G N -0.407 108.336 108.800 -0.096 0.000 2.534 185 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 185 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 185 G C 1.436 176.275 174.900 -0.101 0.000 1.128 185 G CA 0.103 45.123 45.100 -0.134 0.000 0.784 185 G HN 0.118 nan 8.290 nan 0.000 0.542 186 L N 0.512 121.700 121.223 -0.058 0.000 2.034 186 L HA 0.163 4.503 4.340 -0.000 0.000 0.203 186 L C 2.623 179.475 176.870 -0.030 0.000 1.074 186 L CA 1.311 56.132 54.840 -0.032 0.000 0.748 186 L CB -0.719 41.334 42.059 -0.010 0.000 0.905 186 L HN 0.102 nan 8.230 nan 0.000 0.439 187 E N -0.226 119.961 120.200 -0.022 0.000 2.114 187 E HA -0.260 4.089 4.350 -0.000 0.000 0.199 187 E C 2.066 178.674 176.600 0.014 0.000 1.008 187 E CA 1.530 57.933 56.400 0.004 0.000 0.810 187 E CB -0.236 29.471 29.700 0.012 0.000 0.739 187 E HN 0.529 nan 8.360 nan 0.000 0.456 188 A N 1.006 123.782 122.820 -0.073 0.000 1.930 188 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 188 A C 2.233 179.772 177.584 -0.075 0.000 1.175 188 A CA 0.611 52.554 52.037 -0.156 0.000 0.627 188 A CB -0.603 18.036 19.000 -0.602 0.000 0.815 188 A HN 0.224 nan 8.150 nan 0.000 0.443 189 L N -0.859 120.313 121.223 -0.085 0.000 2.642 189 L HA -0.016 4.324 4.340 -0.000 0.000 0.236 189 L C 1.702 178.575 176.870 0.004 0.000 1.169 189 L CA 0.614 55.429 54.840 -0.041 0.000 0.851 189 L CB -0.089 41.945 42.059 -0.042 0.000 0.968 189 L HN 0.459 nan 8.230 nan 0.000 0.453 190 I N -3.472 117.120 120.570 0.037 0.000 3.971 190 I HA -0.145 4.024 4.170 -0.000 0.000 0.303 190 I C 1.808 177.967 176.117 0.070 0.000 1.233 190 I CA 0.016 61.330 61.300 0.022 0.000 1.346 190 I CB 0.189 38.188 38.000 -0.003 0.000 1.273 190 I HN 0.045 nan 8.210 nan 0.000 0.448 191 Y N 1.838 122.142 120.300 0.007 0.000 2.069 191 Y HA -0.373 4.177 4.550 -0.000 0.000 0.278 191 Y C 2.388 178.308 175.900 0.033 0.000 1.175 191 Y CA 2.088 60.211 58.100 0.038 0.000 1.134 191 Y CB -0.046 38.481 38.460 0.113 0.000 0.965 191 Y HN 0.021 nan 8.280 nan 0.000 0.498 192 I N 0.282 121.019 120.570 0.279 0.000 2.087 192 I HA -0.393 3.777 4.170 -0.000 0.000 0.240 192 I C 2.798 178.944 176.117 0.048 0.000 1.054 192 I CA 2.126 63.518 61.300 0.153 0.000 1.311 192 I CB -1.914 36.158 38.000 0.120 0.000 1.024 192 I HN 0.446 nan 8.210 nan 0.000 0.402 193 S N 0.549 116.260 115.700 0.018 0.000 2.419 193 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 193 S C 1.937 176.513 174.600 -0.040 0.000 1.019 193 S CA 1.082 59.269 58.200 -0.021 0.000 0.982 193 S CB -1.045 62.115 63.200 -0.066 0.000 0.789 193 S HN 0.738 nan 8.310 nan 0.000 0.490 194 G N 1.079 109.844 108.800 -0.058 0.000 2.180 194 G HA2 0.032 3.992 3.960 -0.000 0.000 0.263 194 G HA3 0.032 3.992 3.960 -0.000 0.000 0.263 194 G C 1.080 175.939 174.900 -0.069 0.000 0.989 194 G CA 0.543 45.601 45.100 -0.069 0.000 0.692 194 G HN 1.956 nan 8.290 nan 0.000 0.526 195 G N -0.871 107.872 108.800 -0.096 0.000 2.212 195 G HA2 0.060 4.019 3.960 -0.000 0.000 0.255 195 G HA3 0.060 4.019 3.960 -0.000 0.000 0.255 195 G C -0.271 174.558 174.900 -0.119 0.000 1.062 195 G CA 0.867 45.890 45.100 -0.128 0.000 0.815 195 G HN 1.630 nan 8.290 nan 0.000 0.497 196 D N -1.094 119.243 120.400 -0.104 0.000 2.542 196 D HA 0.482 5.122 4.640 -0.000 0.000 0.252 196 D C 0.956 177.261 176.300 0.008 0.000 1.222 196 D CA -0.993 52.993 54.000 -0.024 0.000 0.895 196 D CB 0.610 41.415 40.800 0.009 0.000 1.207 196 D HN -0.030 nan 8.370 nan 0.000 0.558 197 F N 2.488 122.454 119.950 0.028 0.000 2.075 197 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 197 F C 2.623 178.444 175.800 0.034 0.000 1.113 197 F CA 1.038 59.057 58.000 0.032 0.000 1.218 197 F CB 0.155 39.177 39.000 0.036 0.000 0.984 197 F HN 0.369 nan 8.300 nan 0.000 0.472 198 R N 0.787 121.445 120.500 0.263 0.000 2.133 198 R HA -0.294 4.046 4.340 -0.000 0.000 0.245 198 R C 2.248 178.622 176.300 0.123 0.000 1.137 198 R CA 2.357 58.551 56.100 0.157 0.000 0.947 198 R CB -0.380 29.986 30.300 0.110 0.000 0.865 198 R HN 0.159 nan 8.270 nan 0.000 0.437 199 K N -0.687 119.772 120.400 0.097 0.000 2.009 199 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 199 K C 1.979 178.616 176.600 0.063 0.000 1.049 199 K CA 1.666 57.992 56.287 0.064 0.000 0.929 199 K CB -0.236 32.290 32.500 0.042 0.000 0.714 199 K HN 0.322 nan 8.250 nan 0.000 0.440 200 A N 1.557 124.421 122.820 0.074 0.000 1.851 200 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 200 A C 2.056 179.700 177.584 0.101 0.000 1.195 200 A CA 1.695 53.773 52.037 0.068 0.000 0.622 200 A CB -0.692 18.332 19.000 0.040 0.000 0.831 200 A HN 0.284 nan 8.150 nan 0.000 0.444 201 I N 0.488 121.168 120.570 0.183 0.000 2.091 201 I HA -0.277 3.893 4.170 -0.000 0.000 0.239 201 I C 2.179 178.339 176.117 0.071 0.000 1.061 201 I CA 1.706 63.105 61.300 0.166 0.000 1.317 201 I CB -1.912 36.208 38.000 0.200 0.000 1.031 201 I HN 0.346 nan 8.210 nan 0.000 0.401 202 N N 1.047 119.788 118.700 0.067 0.000 2.091 202 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 202 N C 1.852 177.342 175.510 -0.033 0.000 1.021 202 N CA 1.956 55.018 53.050 0.019 0.000 0.862 202 N CB -0.249 38.260 38.487 0.037 0.000 1.018 202 N HN 0.464 nan 8.380 nan 0.000 0.429 203 A N 1.234 124.042 122.820 -0.020 0.000 1.835 203 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 203 A C 2.302 179.820 177.584 -0.110 0.000 1.199 203 A CA 1.357 53.367 52.037 -0.045 0.000 0.615 203 A CB -1.111 17.878 19.000 -0.019 0.000 0.838 203 A HN 0.267 nan 8.150 nan 0.000 0.444 204 L N 0.034 121.188 121.223 -0.115 0.000 1.991 204 L HA -0.337 4.003 4.340 -0.000 0.000 0.221 204 L C 2.640 179.234 176.870 -0.460 0.000 1.079 204 L CA 3.197 57.908 54.840 -0.214 0.000 0.778 204 L CB -1.034 40.953 42.059 -0.119 0.000 0.893 204 L HN 0.648 nan 8.230 nan 0.000 0.437 205 Q N -0.454 119.025 119.800 -0.535 0.000 2.082 205 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 205 Q C 2.066 177.794 176.000 -0.455 0.000 1.002 205 Q CA 2.705 58.067 55.803 -0.735 0.000 0.868 205 Q CB -1.235 27.273 28.738 -0.383 0.000 0.931 205 Q HN 0.579 nan 8.270 nan 0.000 0.414 206 G N -0.649 107.999 108.800 -0.254 0.000 2.443 206 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 206 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 206 G C 1.412 176.221 174.900 -0.152 0.000 1.131 206 G CA 0.732 45.737 45.100 -0.158 0.000 0.775 206 G HN 0.582 nan 8.290 nan 0.000 0.547 207 A N 0.612 123.323 122.820 -0.183 0.000 2.072 207 A HA 0.560 4.880 4.320 -0.000 0.000 0.216 207 A C 2.628 180.111 177.584 -0.168 0.000 1.156 207 A CA 1.517 53.468 52.037 -0.144 0.000 0.701 207 A CB -0.306 18.617 19.000 -0.128 0.000 0.816 207 A HN 0.555 nan 8.150 nan 0.000 0.458 208 A N 0.031 122.678 122.820 -0.289 0.000 1.968 208 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 208 A C 2.394 179.893 177.584 -0.142 0.000 1.169 208 A CA 1.525 53.398 52.037 -0.273 0.000 0.638 208 A CB -0.805 17.820 19.000 -0.625 0.000 0.812 208 A HN 0.941 nan 8.150 nan 0.000 0.446 209 A N 0.026 122.755 122.820 -0.152 0.000 1.978 209 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 209 A C 1.375 178.936 177.584 -0.037 0.000 1.170 209 A CA 1.090 53.084 52.037 -0.070 0.000 0.636 209 A CB -0.524 18.434 19.000 -0.070 0.000 0.810 209 A HN 0.450 nan 8.150 nan 0.000 0.448 210 I N -0.994 119.548 120.570 -0.046 0.000 3.264 210 I HA 0.215 4.385 4.170 -0.000 0.000 0.227 210 I C 1.318 177.427 176.117 -0.014 0.000 1.290 210 I CA 0.201 61.485 61.300 -0.026 0.000 0.734 210 I CB -1.190 36.794 38.000 -0.028 0.000 1.745 210 I HN 0.151 nan 8.210 nan 0.000 0.908 211 G N 1.250 110.045 108.800 -0.008 0.000 2.621 211 G HA2 0.296 4.256 3.960 -0.000 0.000 0.306 211 G HA3 0.296 4.256 3.960 -0.000 0.000 0.306 211 G C 0.258 175.158 174.900 0.000 0.000 0.893 211 G CA 0.027 45.127 45.100 -0.001 0.000 1.486 211 G HN 0.663 nan 8.290 nan 0.000 0.477 212 E N -0.065 120.139 120.200 0.007 0.000 3.180 212 E HA -0.281 4.069 4.350 -0.000 0.000 0.321 212 E C 0.923 177.526 176.600 0.005 0.000 1.452 212 E CA 0.900 57.308 56.400 0.013 0.000 1.710 212 E CB -1.337 28.371 29.700 0.014 0.000 1.867 212 E HN 0.725 nan 8.360 nan 0.000 0.513 213 V N 2.226 122.143 119.914 0.005 0.000 2.726 213 V HA -0.024 4.095 4.120 -0.000 0.000 0.304 213 V C 0.381 176.468 176.094 -0.012 0.000 1.115 213 V CA 0.727 63.028 62.300 0.001 0.000 1.264 213 V CB 0.274 32.097 31.823 0.001 0.000 0.867 213 V HN 0.314 nan 8.190 nan 0.000 0.498 214 V N 7.625 127.529 119.914 -0.016 0.000 2.288 214 V HA 0.276 4.396 4.120 -0.000 0.000 0.266 214 V C 0.264 176.331 176.094 -0.045 0.000 1.048 214 V CA -0.547 61.731 62.300 -0.037 0.000 0.842 214 V CB 1.010 32.805 31.823 -0.047 0.000 1.064 214 V HN 0.965 nan 8.190 nan 0.000 0.472 215 D N 3.497 123.869 120.400 -0.046 0.000 2.377 215 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 215 D C 1.276 177.513 176.300 -0.104 0.000 1.196 215 D CA 0.394 54.363 54.000 -0.051 0.000 0.962 215 D CB 1.997 42.782 40.800 -0.026 0.000 1.127 215 D HN 0.409 nan 8.370 nan 0.000 0.471 216 A N 1.731 124.477 122.820 -0.123 0.000 1.883 216 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 216 A C 1.709 179.076 177.584 -0.361 0.000 1.186 216 A CA 1.828 53.703 52.037 -0.270 0.000 0.624 216 A CB -0.507 18.396 19.000 -0.161 0.000 0.822 216 A HN 0.687 nan 8.150 nan 0.000 0.444 217 D N -0.391 119.971 120.400 -0.064 0.000 2.078 217 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 217 D C 2.320 178.664 176.300 0.073 0.000 0.990 217 D CA 2.513 56.588 54.000 0.124 0.000 0.827 217 D CB -0.955 39.930 40.800 0.141 0.000 0.975 217 D HN 0.612 nan 8.370 nan 0.000 0.451 218 T N 0.088 114.648 114.554 0.010 0.000 2.760 218 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 218 T C 2.056 176.749 174.700 -0.013 0.000 1.047 218 T CA 0.799 62.905 62.100 0.009 0.000 1.139 218 T CB -0.270 68.587 68.868 -0.019 0.000 0.855 218 T HN 0.010 nan 8.240 nan 0.000 0.471 219 I N 0.167 120.678 120.570 -0.098 0.000 2.286 219 I HA -0.012 4.158 4.170 -0.000 0.000 0.245 219 I C 2.351 178.441 176.117 -0.045 0.000 1.104 219 I CA 1.153 62.377 61.300 -0.127 0.000 1.397 219 I CB -1.217 36.642 38.000 -0.235 0.000 1.072 219 I HN 0.367 nan 8.210 nan 0.000 0.417 220 Y N 0.698 120.996 120.300 -0.004 0.000 2.274 220 Y HA -0.261 4.289 4.550 -0.000 0.000 0.290 220 Y C 2.845 178.720 175.900 -0.043 0.000 1.145 220 Y CA 0.831 58.882 58.100 -0.083 0.000 1.203 220 Y CB -0.092 38.282 38.460 -0.143 0.000 0.984 220 Y HN 0.278 nan 8.280 nan 0.000 0.533 221 Q N -0.070 119.908 119.800 0.296 0.000 2.096 221 Q HA -0.143 4.197 4.340 -0.000 0.000 0.197 221 Q C 2.003 178.100 176.000 0.161 0.000 0.964 221 Q CA 0.941 56.945 55.803 0.335 0.000 0.838 221 Q CB 0.088 28.987 28.738 0.269 0.000 0.906 221 Q HN 0.347 nan 8.270 nan 0.000 0.444 222 I N 0.762 121.387 120.570 0.092 0.000 2.361 222 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 222 I C 2.257 178.400 176.117 0.043 0.000 1.133 222 I CA 1.687 63.014 61.300 0.045 0.000 1.413 222 I CB -1.266 36.736 38.000 0.004 0.000 1.073 222 I HN 0.368 nan 8.210 nan 0.000 0.424 223 T N -1.557 113.027 114.554 0.051 0.000 3.060 223 T HA 0.476 4.826 4.350 -0.000 0.000 0.249 223 T C 0.923 175.647 174.700 0.040 0.000 1.079 223 T CA 0.300 62.427 62.100 0.045 0.000 1.013 223 T CB -0.074 68.828 68.868 0.056 0.000 0.975 223 T HN 0.429 nan 8.240 nan 0.000 0.518 224 A N 0.802 123.649 122.820 0.044 0.000 2.108 224 A HA 0.181 4.500 4.320 -0.000 0.000 0.270 224 A C 0.537 178.094 177.584 -0.045 0.000 1.390 224 A CA 0.639 52.693 52.037 0.027 0.000 0.729 224 A CB -2.347 16.679 19.000 0.045 0.000 1.185 224 A HN 1.878 nan 8.150 nan 0.000 0.318 225 T N -1.377 113.033 114.554 -0.240 0.000 3.933 225 T HA 0.760 5.110 4.350 -0.000 0.000 0.357 225 T C -0.189 174.064 174.700 -0.744 0.000 1.077 225 T CA 0.639 62.545 62.100 -0.324 0.000 1.082 225 T CB 0.445 69.265 68.868 -0.080 0.000 1.158 225 T HN 2.300 nan 8.240 nan 0.000 0.472 226 A N 4.078 126.432 122.820 -0.777 0.000 2.561 226 A HA 0.445 4.764 4.320 -0.000 0.000 0.234 226 A C 0.852 177.914 177.584 -0.871 0.000 1.055 226 A CA -0.069 51.467 52.037 -0.835 0.000 0.756 226 A CB -0.134 18.672 19.000 -0.324 0.000 0.986 226 A HN 0.980 nan 8.150 nan 0.000 0.505 227 R N 2.566 122.522 120.500 -0.906 0.000 2.494 227 R HA 0.019 4.359 4.340 -0.000 0.000 0.291 227 R C -1.712 174.255 176.300 -0.555 0.000 0.953 227 R CA -0.525 54.997 56.100 -0.963 0.000 1.098 227 R CB 0.169 30.203 30.300 -0.443 0.000 0.911 227 R HN 0.514 nan 8.270 nan 0.000 0.407 228 P HA -0.147 nan 4.420 nan 0.000 0.221 228 P C 0.228 177.457 177.300 -0.118 0.000 1.145 228 P CA 1.078 64.048 63.100 -0.216 0.000 0.795 228 P CB 0.328 31.974 31.700 -0.091 0.000 0.775 229 E N -0.271 119.833 120.200 -0.159 0.000 2.150 229 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 229 E C 1.845 178.411 176.600 -0.056 0.000 0.985 229 E CA 1.052 57.407 56.400 -0.076 0.000 0.814 229 E CB -0.488 29.173 29.700 -0.065 0.000 0.752 229 E HN 0.415 nan 8.360 nan 0.000 0.466 230 E N -0.321 119.831 120.200 -0.080 0.000 2.072 230 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 230 E C 1.873 178.459 176.600 -0.023 0.000 0.982 230 E CA 0.778 57.154 56.400 -0.041 0.000 0.803 230 E CB 0.007 29.689 29.700 -0.029 0.000 0.755 230 E HN 0.191 nan 8.360 nan 0.000 0.453 231 M N 0.643 120.221 119.600 -0.035 0.000 2.065 231 M HA -0.127 4.353 4.480 -0.000 0.000 0.259 231 M C 2.643 178.953 176.300 0.016 0.000 1.071 231 M CA 1.938 57.237 55.300 -0.002 0.000 1.109 231 M CB -1.685 30.915 32.600 -0.000 0.000 1.313 231 M HN 0.190 nan 8.290 nan 0.000 0.408 232 T N -2.323 112.237 114.554 0.010 0.000 3.163 232 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 232 T C 1.502 176.210 174.700 0.013 0.000 1.156 232 T CA 1.176 63.287 62.100 0.018 0.000 1.072 232 T CB -0.165 68.713 68.868 0.017 0.000 0.937 232 T HN 0.528 nan 8.240 nan 0.000 0.528 233 E N 0.572 120.776 120.200 0.007 0.000 2.045 233 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 233 E C 2.088 178.695 176.600 0.012 0.000 0.968 233 E CA 0.601 57.005 56.400 0.006 0.000 0.813 233 E CB -0.205 29.495 29.700 -0.001 0.000 0.780 233 E HN 0.427 nan 8.360 nan 0.000 0.455 234 L N 1.398 122.630 121.223 0.014 0.000 1.990 234 L HA -0.200 4.139 4.340 -0.000 0.000 0.213 234 L C 2.182 179.073 176.870 0.036 0.000 1.072 234 L CA 1.887 56.740 54.840 0.021 0.000 0.755 234 L CB -0.491 41.584 42.059 0.027 0.000 0.889 234 L HN 0.259 nan 8.230 nan 0.000 0.432 235 I N -0.741 119.858 120.570 0.049 0.000 2.286 235 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 235 I C 2.679 178.819 176.117 0.037 0.000 1.115 235 I CA 1.640 62.976 61.300 0.059 0.000 1.392 235 I CB -0.345 37.697 38.000 0.071 0.000 1.065 235 I HN 0.471 nan 8.210 nan 0.000 0.418 236 Q N 0.344 120.160 119.800 0.028 0.000 2.020 236 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 236 Q C 2.217 178.228 176.000 0.019 0.000 0.974 236 Q CA 2.390 58.205 55.803 0.020 0.000 0.829 236 Q CB -0.030 28.717 28.738 0.015 0.000 0.894 236 Q HN 0.572 nan 8.270 nan 0.000 0.433 237 T N -1.025 113.539 114.554 0.017 0.000 2.977 237 T HA -0.060 4.289 4.350 -0.000 0.000 0.271 237 T C 1.665 176.380 174.700 0.025 0.000 1.105 237 T CA 0.867 62.976 62.100 0.015 0.000 1.116 237 T CB -0.255 68.615 68.868 0.004 0.000 0.878 237 T HN 0.321 nan 8.240 nan 0.000 0.509 238 A N 1.698 124.537 122.820 0.031 0.000 1.855 238 A HA 0.259 4.579 4.320 -0.000 0.000 0.213 238 A C 2.295 179.906 177.584 0.046 0.000 1.195 238 A CA 0.760 52.828 52.037 0.052 0.000 0.610 238 A CB -0.821 18.211 19.000 0.054 0.000 0.837 238 A HN 0.461 nan 8.150 nan 0.000 0.444 239 L N -0.387 120.852 121.223 0.027 0.000 2.131 239 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 239 L C 2.494 179.376 176.870 0.020 0.000 1.092 239 L CA 1.361 56.211 54.840 0.017 0.000 0.759 239 L CB -0.307 41.758 42.059 0.011 0.000 0.903 239 L HN 0.347 nan 8.230 nan 0.000 0.435 240 K N -0.543 119.872 120.400 0.023 0.000 2.148 240 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 240 K C 1.435 178.052 176.600 0.028 0.000 1.050 240 K CA 1.118 57.418 56.287 0.022 0.000 0.942 240 K CB -0.014 32.498 32.500 0.019 0.000 0.724 240 K HN 0.486 nan 8.250 nan 0.000 0.446 241 G N 0.585 109.410 108.800 0.042 0.000 2.318 241 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.172 241 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.172 241 G C -0.464 174.484 174.900 0.081 0.000 1.002 241 G CA -0.594 44.538 45.100 0.054 0.000 0.697 241 G HN 0.122 nan 8.290 nan 0.000 0.483 242 N N 1.507 120.249 118.700 0.070 0.000 3.050 242 N HA 0.323 5.063 4.740 -0.000 0.000 0.289 242 N C 0.821 176.386 175.510 0.091 0.000 1.209 242 N CA -0.420 52.672 53.050 0.069 0.000 1.154 242 N CB 0.087 38.592 38.487 0.030 0.000 1.444 242 N HN 0.327 nan 8.380 nan 0.000 0.529 243 F N 2.142 122.092 119.950 0.000 0.000 2.046 243 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 243 F C 1.926 177.729 175.800 0.005 0.000 1.123 243 F CA 1.532 59.532 58.000 0.001 0.000 1.199 243 F CB 0.056 39.054 39.000 -0.003 0.000 0.972 243 F HN 0.185 nan 8.300 nan 0.000 0.474 244 M N 0.480 120.006 119.600 -0.125 0.000 2.144 244 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 244 M C 2.174 178.344 176.300 -0.216 0.000 1.067 244 M CA 1.546 56.705 55.300 -0.236 0.000 1.095 244 M CB -1.335 31.253 32.600 -0.021 0.000 1.365 244 M HN 0.373 nan 8.290 nan 0.000 0.406 245 E N -0.318 119.808 120.200 -0.123 0.000 2.051 245 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 245 E C 2.008 178.536 176.600 -0.122 0.000 0.991 245 E CA 1.341 57.686 56.400 -0.091 0.000 0.799 245 E CB 0.027 29.702 29.700 -0.041 0.000 0.748 245 E HN 0.492 nan 8.360 nan 0.000 0.449 246 A N 1.508 124.241 122.820 -0.146 0.000 1.908 246 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 246 A C 2.117 179.594 177.584 -0.178 0.000 1.181 246 A CA 1.501 53.464 52.037 -0.125 0.000 0.627 246 A CB -0.516 18.435 19.000 -0.081 0.000 0.818 246 A HN 0.101 nan 8.150 nan 0.000 0.445 247 R N -0.526 119.758 120.500 -0.359 0.000 2.073 247 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 247 R C 2.096 178.291 176.300 -0.175 0.000 1.134 247 R CA 1.565 57.465 56.100 -0.333 0.000 0.952 247 R CB -0.296 29.660 30.300 -0.572 0.000 0.850 247 R HN 0.584 nan 8.270 nan 0.000 0.433 248 E N 0.694 120.799 120.200 -0.159 0.000 2.049 248 E HA -0.238 4.111 4.350 -0.000 0.000 0.198 248 E C 2.125 178.688 176.600 -0.061 0.000 1.007 248 E CA 1.446 57.791 56.400 -0.091 0.000 0.809 248 E CB -0.234 29.419 29.700 -0.077 0.000 0.749 248 E HN 0.378 nan 8.360 nan 0.000 0.450 249 L N 0.329 121.517 121.223 -0.057 0.000 1.970 249 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 249 L C 2.764 179.628 176.870 -0.011 0.000 1.071 249 L CA 0.958 55.782 54.840 -0.027 0.000 0.751 249 L CB -0.656 41.391 42.059 -0.020 0.000 0.889 249 L HN 0.215 nan 8.230 nan 0.000 0.432 250 L N 0.210 121.425 121.223 -0.014 0.000 2.081 250 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 250 L C 1.781 178.657 176.870 0.010 0.000 1.080 250 L CA 1.932 56.778 54.840 0.010 0.000 0.754 250 L CB -0.694 41.374 42.059 0.015 0.000 0.893 250 L HN 0.195 nan 8.230 nan 0.000 0.433 251 D N -0.893 119.500 120.400 -0.012 0.000 2.088 251 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 251 D C 2.275 178.572 176.300 -0.006 0.000 0.983 251 D CA 1.410 55.405 54.000 -0.010 0.000 0.846 251 D CB -0.122 40.664 40.800 -0.024 0.000 0.992 251 D HN 0.151 nan 8.370 nan 0.000 0.448 252 R N 0.096 120.586 120.500 -0.017 0.000 2.159 252 R HA -0.205 4.135 4.340 -0.000 0.000 0.252 252 R C 2.375 178.666 176.300 -0.016 0.000 1.144 252 R CA 0.988 57.073 56.100 -0.024 0.000 0.961 252 R CB -0.742 29.542 30.300 -0.027 0.000 0.877 252 R HN 0.311 nan 8.270 nan 0.000 0.444 253 L N 0.110 121.345 121.223 0.021 0.000 2.046 253 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 253 L C 2.336 179.281 176.870 0.124 0.000 1.077 253 L CA 1.477 56.370 54.840 0.089 0.000 0.747 253 L CB -0.169 41.946 42.059 0.093 0.000 0.896 253 L HN 0.362 nan 8.230 nan 0.000 0.432 254 M N -1.533 118.110 119.600 0.072 0.000 2.492 254 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 254 M C 1.791 178.122 176.300 0.052 0.000 1.090 254 M CA 0.667 56.012 55.300 0.075 0.000 1.110 254 M CB 0.200 32.829 32.600 0.049 0.000 1.407 254 M HN 0.124 nan 8.290 nan 0.000 0.470 255 V N -1.084 118.838 119.914 0.014 0.000 2.685 255 V HA -0.099 4.020 4.120 -0.000 0.000 0.244 255 V C 1.955 178.014 176.094 -0.058 0.000 1.054 255 V CA 1.070 63.362 62.300 -0.014 0.000 1.076 255 V CB -0.624 31.184 31.823 -0.026 0.000 0.725 255 V HN 0.420 nan 8.190 nan 0.000 0.467 256 E N -0.005 120.115 120.200 -0.132 0.000 2.070 256 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 256 E C 1.942 178.292 176.600 -0.417 0.000 1.004 256 E CA 2.350 58.543 56.400 -0.345 0.000 0.805 256 E CB -0.110 29.253 29.700 -0.562 0.000 0.744 256 E HN 0.793 nan 8.360 nan 0.000 0.451 257 Y N -2.000 118.305 120.300 0.009 0.000 2.535 257 Y HA 0.313 4.863 4.550 -0.000 0.000 0.266 257 Y C 1.236 177.145 175.900 0.015 0.000 1.088 257 Y CA 0.153 58.263 58.100 0.017 0.000 1.285 257 Y CB 1.197 39.670 38.460 0.022 0.000 1.166 257 Y HN 0.126 nan 8.280 nan 0.000 0.525 258 G N 1.410 110.300 108.800 0.151 0.000 2.303 258 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 258 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 258 G C -0.283 174.668 174.900 0.085 0.000 1.106 258 G CA -0.265 44.886 45.100 0.086 0.000 0.900 258 G HN 0.149 nan 8.290 nan 0.000 0.495 259 M N 1.136 120.793 119.600 0.094 0.000 2.255 259 M HA 0.494 4.973 4.480 -0.000 0.000 0.336 259 M C 1.434 177.761 176.300 0.045 0.000 1.135 259 M CA 0.070 55.410 55.300 0.066 0.000 1.145 259 M CB 1.064 33.701 32.600 0.063 0.000 1.473 259 M HN 0.638 nan 8.290 nan 0.000 0.462 260 S N 0.972 116.692 115.700 0.033 0.000 2.641 260 S HA 0.359 4.829 4.470 -0.000 0.000 0.261 260 S C 1.140 175.752 174.600 0.020 0.000 1.257 260 S CA -0.371 57.843 58.200 0.023 0.000 0.983 260 S CB 0.640 63.851 63.200 0.018 0.000 0.990 260 S HN 0.843 nan 8.310 nan 0.000 0.572 261 G N -0.168 108.639 108.800 0.012 0.000 2.394 261 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 261 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 261 G C 1.185 176.084 174.900 -0.002 0.000 1.165 261 G CA 0.502 45.605 45.100 0.006 0.000 0.784 261 G HN 0.828 nan 8.290 nan 0.000 0.535 262 E N 0.808 121.007 120.200 -0.002 0.000 2.058 262 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 262 E C 2.044 178.645 176.600 0.002 0.000 0.997 262 E CA 1.150 57.547 56.400 -0.006 0.000 0.801 262 E CB -0.128 29.571 29.700 -0.001 0.000 0.746 262 E HN 0.269 nan 8.360 nan 0.000 0.450 263 D N 0.758 121.166 120.400 0.012 0.000 2.104 263 D HA -0.155 4.484 4.640 -0.000 0.000 0.194 263 D C 1.992 178.303 176.300 0.019 0.000 0.994 263 D CA 0.836 54.847 54.000 0.018 0.000 0.830 263 D CB -0.083 40.730 40.800 0.022 0.000 0.959 263 D HN 0.099 nan 8.370 nan 0.000 0.452 264 I N 0.752 121.333 120.570 0.018 0.000 2.252 264 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 264 I C 2.559 178.687 176.117 0.018 0.000 1.102 264 I CA 0.639 61.952 61.300 0.022 0.000 1.385 264 I CB -0.732 37.285 38.000 0.028 0.000 1.064 264 I HN -0.100 nan 8.210 nan 0.000 0.414 265 V N 0.971 120.883 119.914 -0.004 0.000 2.626 265 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 265 V C 2.614 178.718 176.094 0.017 0.000 1.067 265 V CA 1.620 63.899 62.300 -0.034 0.000 1.081 265 V CB -0.336 31.439 31.823 -0.080 0.000 0.686 265 V HN 0.429 nan 8.190 nan 0.000 0.468 266 A N -0.484 122.357 122.820 0.035 0.000 1.845 266 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 266 A C 2.058 179.724 177.584 0.137 0.000 1.195 266 A CA 2.011 54.101 52.037 0.088 0.000 0.616 266 A CB -0.571 18.466 19.000 0.062 0.000 0.832 266 A HN 0.656 nan 8.150 nan 0.000 0.443 267 Q N -0.355 119.492 119.800 0.079 0.000 2.124 267 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 267 Q C 2.168 178.217 176.000 0.082 0.000 0.977 267 Q CA 1.271 57.113 55.803 0.065 0.000 0.850 267 Q CB -0.442 28.311 28.738 0.024 0.000 0.901 267 Q HN 0.651 nan 8.270 nan 0.000 0.429 268 L N 0.163 121.439 121.223 0.089 0.000 1.990 268 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 268 L C 2.392 179.356 176.870 0.156 0.000 1.072 268 L CA 1.652 56.558 54.840 0.110 0.000 0.755 268 L CB -0.521 41.586 42.059 0.081 0.000 0.889 268 L HN 0.209 nan 8.230 nan 0.000 0.432 269 F N 0.474 120.420 119.950 -0.007 0.000 2.025 269 F HA -0.368 4.158 4.527 -0.000 0.000 0.297 269 F C 2.883 178.685 175.800 0.003 0.000 1.132 269 F CA 1.798 59.796 58.000 -0.004 0.000 1.191 269 F CB -0.132 38.857 39.000 -0.019 0.000 0.963 269 F HN -0.126 nan 8.300 nan 0.000 0.481 270 R N 0.297 120.744 120.500 -0.087 0.000 2.133 270 R HA -0.231 4.108 4.340 -0.000 0.000 0.245 270 R C 2.009 178.207 176.300 -0.171 0.000 1.137 270 R CA 2.194 58.170 56.100 -0.208 0.000 0.947 270 R CB -0.324 29.930 30.300 -0.076 0.000 0.865 270 R HN 0.295 nan 8.270 nan 0.000 0.437 271 E N -0.178 119.987 120.200 -0.058 0.000 2.435 271 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 271 E C 1.707 178.292 176.600 -0.025 0.000 1.029 271 E CA 0.397 56.783 56.400 -0.024 0.000 0.865 271 E CB 0.187 29.902 29.700 0.026 0.000 0.833 271 E HN 0.405 nan 8.360 nan 0.000 0.510 272 I N 0.235 120.785 120.570 -0.034 0.000 2.500 272 I HA -0.102 4.068 4.170 -0.000 0.000 0.252 272 I C 2.241 178.312 176.117 -0.078 0.000 1.142 272 I CA 0.595 61.892 61.300 -0.005 0.000 1.451 272 I CB -0.594 37.454 38.000 0.080 0.000 1.093 272 I HN 0.060 nan 8.210 nan 0.000 0.430 273 I N 0.616 121.064 120.570 -0.205 0.000 2.193 273 I HA -0.207 3.962 4.170 -0.000 0.000 0.240 273 I C 2.141 178.174 176.117 -0.139 0.000 1.084 273 I CA 1.177 62.340 61.300 -0.230 0.000 1.365 273 I CB -0.115 37.639 38.000 -0.410 0.000 1.064 273 I HN 0.036 nan 8.210 nan 0.000 0.410 274 S N 0.679 116.301 115.700 -0.129 0.000 2.607 274 S HA 0.154 4.623 4.470 -0.000 0.000 0.224 274 S C 0.788 175.362 174.600 -0.044 0.000 0.969 274 S CA 0.168 58.318 58.200 -0.084 0.000 0.927 274 S CB -0.172 62.976 63.200 -0.086 0.000 0.772 274 S HN 0.177 nan 8.310 nan 0.000 0.533 275 M N 2.593 122.171 119.600 -0.037 0.000 2.252 275 M HA 0.100 4.580 4.480 -0.000 0.000 0.329 275 M C -2.178 174.112 176.300 -0.017 0.000 1.101 275 M CA -1.314 53.976 55.300 -0.016 0.000 1.117 275 M CB -0.650 31.945 32.600 -0.008 0.000 1.563 275 M HN -0.141 nan 8.290 nan 0.000 0.445 276 P HA 0.349 nan 4.420 nan 0.000 0.221 276 P C -0.538 176.759 177.300 -0.005 0.000 1.854 276 P CA -0.131 62.964 63.100 -0.008 0.000 0.985 276 P CB -0.204 31.494 31.700 -0.004 0.000 1.711 277 I N -0.355 120.212 120.570 -0.006 0.000 2.822 277 I HA 0.315 4.485 4.170 -0.000 0.000 0.312 277 I C 0.173 176.288 176.117 -0.004 0.000 1.011 277 I CA -1.555 59.743 61.300 -0.003 0.000 1.105 277 I CB 1.301 39.301 38.000 0.001 0.000 1.291 277 I HN -0.177 nan 8.210 nan 0.000 0.474 278 K N 3.220 123.619 120.400 -0.002 0.000 2.527 278 K HA -0.044 4.276 4.320 -0.000 0.000 0.278 278 K C 0.032 176.631 176.600 -0.002 0.000 0.981 278 K CA 0.173 56.458 56.287 -0.003 0.000 1.009 278 K CB 0.134 32.633 32.500 -0.002 0.000 0.895 278 K HN 0.483 nan 8.250 nan 0.000 0.493 279 D N 0.857 121.255 120.400 -0.003 0.000 2.263 279 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 279 D C 1.817 178.117 176.300 0.000 0.000 0.971 279 D CA 1.122 55.121 54.000 -0.002 0.000 0.867 279 D CB 0.025 40.823 40.800 -0.003 0.000 0.929 279 D HN 0.502 nan 8.370 nan 0.000 0.492 280 S N -0.498 115.201 115.700 -0.001 0.000 2.368 280 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 280 S C 1.794 176.393 174.600 -0.001 0.000 1.029 280 S CA 0.646 58.845 58.200 -0.001 0.000 0.988 280 S CB -0.112 63.087 63.200 -0.002 0.000 0.838 280 S HN 0.333 nan 8.310 nan 0.000 0.462 281 L N 0.796 122.019 121.223 -0.001 0.000 2.168 281 L HA 0.281 4.621 4.340 -0.000 0.000 0.203 281 L C 2.414 179.286 176.870 0.004 0.000 1.078 281 L CA 1.172 56.012 54.840 -0.001 0.000 0.780 281 L CB -0.524 41.534 42.059 -0.002 0.000 0.939 281 L HN 0.207 nan 8.230 nan 0.000 0.451 282 K N -0.490 119.916 120.400 0.009 0.000 2.127 282 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 282 K C 1.823 178.442 176.600 0.032 0.000 1.047 282 K CA 1.997 58.295 56.287 0.019 0.000 0.927 282 K CB -0.126 32.379 32.500 0.008 0.000 0.716 282 K HN 0.304 nan 8.250 nan 0.000 0.450 283 V N 1.286 121.213 119.914 0.021 0.000 2.237 283 V HA -0.304 3.815 4.120 -0.000 0.000 0.245 283 V C 2.311 178.414 176.094 0.015 0.000 1.046 283 V CA 1.930 64.244 62.300 0.023 0.000 1.007 283 V CB -0.581 31.248 31.823 0.011 0.000 0.638 283 V HN 0.452 nan 8.190 nan 0.000 0.445 284 Q N -0.714 119.083 119.800 -0.005 0.000 2.118 284 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 284 Q C 2.227 178.205 176.000 -0.037 0.000 0.998 284 Q CA 1.968 57.749 55.803 -0.036 0.000 0.872 284 Q CB -0.425 28.287 28.738 -0.045 0.000 0.925 284 Q HN 0.439 nan 8.270 nan 0.000 0.414 285 L N -0.045 121.184 121.223 0.011 0.000 1.976 285 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 285 L C 2.247 179.219 176.870 0.170 0.000 1.071 285 L CA 1.540 56.430 54.840 0.084 0.000 0.746 285 L CB -0.518 41.603 42.059 0.105 0.000 0.890 285 L HN 0.184 nan 8.230 nan 0.000 0.432 286 I N -0.676 119.980 120.570 0.142 0.000 2.226 286 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 286 I C 2.213 178.382 176.117 0.087 0.000 1.100 286 I CA 1.256 62.657 61.300 0.169 0.000 1.374 286 I CB -0.260 37.873 38.000 0.221 0.000 1.057 286 I HN 0.327 nan 8.210 nan 0.000 0.413 287 D N 1.011 121.438 120.400 0.045 0.000 2.127 287 D HA -0.240 4.399 4.640 -0.000 0.000 0.190 287 D C 2.180 178.480 176.300 -0.001 0.000 1.000 287 D CA 1.689 55.691 54.000 0.004 0.000 0.839 287 D CB -0.027 40.761 40.800 -0.020 0.000 0.955 287 D HN 0.191 nan 8.370 nan 0.000 0.446 288 K N -0.456 119.930 120.400 -0.023 0.000 2.063 288 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 288 K C 2.095 178.771 176.600 0.126 0.000 1.048 288 K CA 0.675 56.951 56.287 -0.018 0.000 0.928 288 K CB -0.281 32.070 32.500 -0.248 0.000 0.713 288 K HN 0.106 nan 8.250 nan 0.000 0.442 289 L N 0.947 122.241 121.223 0.117 0.000 2.079 289 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 289 L C 2.137 178.934 176.870 -0.122 0.000 1.081 289 L CA 1.896 56.633 54.840 -0.171 0.000 0.752 289 L CB -0.984 41.016 42.059 -0.098 0.000 0.896 289 L HN 0.250 nan 8.230 nan 0.000 0.433 290 G N -1.331 107.433 108.800 -0.059 0.000 2.421 290 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 290 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 290 G C 1.477 176.382 174.900 0.009 0.000 1.171 290 G CA 0.825 45.886 45.100 -0.065 0.000 0.775 290 G HN 0.506 nan 8.290 nan 0.000 0.543 291 E N -0.186 120.046 120.200 0.053 0.000 2.023 291 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 291 E C 2.665 179.362 176.600 0.162 0.000 1.003 291 E CA 1.530 58.014 56.400 0.140 0.000 0.809 291 E CB -0.291 29.507 29.700 0.163 0.000 0.755 291 E HN 0.164 nan 8.360 nan 0.000 0.449 292 V N 1.331 121.309 119.914 0.107 0.000 2.282 292 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 292 V C 2.176 178.279 176.094 0.015 0.000 1.057 292 V CA 2.346 64.681 62.300 0.059 0.000 1.032 292 V CB -0.712 31.087 31.823 -0.042 0.000 0.645 292 V HN 0.480 nan 8.190 nan 0.000 0.447 293 D N -0.929 119.461 120.400 -0.017 0.000 2.149 293 D HA -0.237 4.403 4.640 -0.000 0.000 0.198 293 D C 1.899 178.246 176.300 0.079 0.000 0.990 293 D CA 1.252 55.245 54.000 -0.012 0.000 0.839 293 D CB -0.173 40.589 40.800 -0.062 0.000 0.948 293 D HN 0.370 nan 8.370 nan 0.000 0.460 294 F N 1.727 121.649 119.950 -0.047 0.000 2.060 294 F HA -0.060 4.467 4.527 -0.000 0.000 0.295 294 F C 2.181 177.973 175.800 -0.013 0.000 1.120 294 F CA 1.405 59.388 58.000 -0.028 0.000 1.205 294 F CB -0.519 38.470 39.000 -0.019 0.000 0.986 294 F HN -0.135 nan 8.300 nan 0.000 0.470 295 R N 0.468 120.889 120.500 -0.132 0.000 2.159 295 R HA -0.256 4.084 4.340 -0.000 0.000 0.249 295 R C 2.236 178.413 176.300 -0.204 0.000 1.136 295 R CA 2.113 58.078 56.100 -0.225 0.000 0.951 295 R CB -1.633 28.635 30.300 -0.053 0.000 0.876 295 R HN 0.361 nan 8.270 nan 0.000 0.440 296 L N 0.727 121.887 121.223 -0.105 0.000 1.989 296 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 296 L C 2.802 179.614 176.870 -0.097 0.000 1.071 296 L CA 2.377 57.169 54.840 -0.079 0.000 0.749 296 L CB -0.962 41.072 42.059 -0.041 0.000 0.890 296 L HN 0.394 nan 8.230 nan 0.000 0.431 297 T N -3.837 110.663 114.554 -0.091 0.000 2.881 297 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 297 T C 1.684 176.311 174.700 -0.121 0.000 1.068 297 T CA 1.008 63.070 62.100 -0.063 0.000 1.131 297 T CB -0.321 68.561 68.868 0.024 0.000 0.871 297 T HN 0.225 nan 8.240 nan 0.000 0.479 298 E N 1.308 121.345 120.200 -0.272 0.000 2.338 298 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 298 E C 1.836 178.342 176.600 -0.156 0.000 1.007 298 E CA 0.877 57.114 56.400 -0.272 0.000 0.849 298 E CB -0.349 29.062 29.700 -0.481 0.000 0.774 298 E HN 0.802 nan 8.360 nan 0.000 0.506 299 G N 0.159 108.881 108.800 -0.129 0.000 2.175 299 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.182 299 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.182 299 G C 0.540 175.397 174.900 -0.071 0.000 1.003 299 G CA 0.095 45.147 45.100 -0.080 0.000 0.666 299 G HN 0.511 nan 8.290 nan 0.000 0.506 300 A N -0.164 122.601 122.820 -0.091 0.000 2.433 300 A HA 0.495 4.815 4.320 -0.000 0.000 0.250 300 A C 0.609 178.169 177.584 -0.040 0.000 1.113 300 A CA 0.761 52.759 52.037 -0.066 0.000 0.794 300 A CB 0.041 18.995 19.000 -0.076 0.000 1.067 300 A HN 0.760 nan 8.150 nan 0.000 0.510 301 N N -0.373 118.313 118.700 -0.024 0.000 2.405 301 N HA 0.069 4.808 4.740 -0.000 0.000 0.260 301 N C 0.985 176.495 175.510 -0.000 0.000 1.152 301 N CA 0.124 53.168 53.050 -0.010 0.000 0.948 301 N CB 0.354 38.839 38.487 -0.004 0.000 1.111 301 N HN 0.795 nan 8.380 nan 0.000 0.485 302 E N 3.074 123.274 120.200 -0.000 0.000 2.110 302 E HA -0.387 3.963 4.350 -0.000 0.000 0.225 302 E C 1.775 178.389 176.600 0.024 0.000 1.063 302 E CA 1.820 58.225 56.400 0.009 0.000 0.906 302 E CB 0.072 29.776 29.700 0.008 0.000 0.795 302 E HN 0.594 nan 8.360 nan 0.000 0.479 303 R N -0.053 120.462 120.500 0.025 0.000 2.091 303 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 303 R C 2.423 178.755 176.300 0.052 0.000 1.136 303 R CA 1.917 58.039 56.100 0.036 0.000 0.959 303 R CB -0.253 30.064 30.300 0.029 0.000 0.856 303 R HN 0.321 nan 8.270 nan 0.000 0.437 304 I N 0.110 120.705 120.570 0.042 0.000 2.406 304 I HA -0.192 3.978 4.170 -0.000 0.000 0.249 304 I C 2.287 178.439 176.117 0.057 0.000 1.122 304 I CA 0.653 61.981 61.300 0.047 0.000 1.431 304 I CB -0.338 37.677 38.000 0.025 0.000 1.087 304 I HN 0.135 nan 8.210 nan 0.000 0.424 305 Q N 0.529 120.359 119.800 0.050 0.000 2.119 305 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 305 Q C 2.314 178.389 176.000 0.124 0.000 0.972 305 Q CA 1.309 57.153 55.803 0.068 0.000 0.847 305 Q CB -0.307 28.456 28.738 0.041 0.000 0.903 305 Q HN 0.355 nan 8.270 nan 0.000 0.433 306 L N 1.352 122.642 121.223 0.111 0.000 2.005 306 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 306 L C 1.733 178.732 176.870 0.216 0.000 1.072 306 L CA 1.856 56.786 54.840 0.150 0.000 0.744 306 L CB -1.006 41.110 42.059 0.096 0.000 0.895 306 L HN 0.126 nan 8.230 nan 0.000 0.433 307 D N -0.516 119.991 120.400 0.179 0.000 2.144 307 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 307 D C 2.153 178.635 176.300 0.304 0.000 0.984 307 D CA 1.383 55.535 54.000 0.253 0.000 0.834 307 D CB -0.146 40.793 40.800 0.232 0.000 0.955 307 D HN 0.335 nan 8.370 nan 0.000 0.465 308 A N -0.382 122.543 122.820 0.175 0.000 2.125 308 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 308 A C 1.982 179.630 177.584 0.106 0.000 1.156 308 A CA 0.995 53.070 52.037 0.063 0.000 0.671 308 A CB -0.740 18.264 19.000 0.007 0.000 0.794 308 A HN 0.378 nan 8.150 nan 0.000 0.459 309 Y N -0.266 120.115 120.300 0.135 0.000 2.448 309 Y HA 0.178 4.728 4.550 -0.000 0.000 0.289 309 Y C 1.704 177.750 175.900 0.244 0.000 1.114 309 Y CA 0.842 59.089 58.100 0.244 0.000 1.235 309 Y CB -0.008 38.580 38.460 0.214 0.000 1.045 309 Y HN 0.189 nan 8.280 nan 0.000 0.554 310 L N -0.527 120.848 121.223 0.253 0.000 2.156 310 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 310 L C 2.688 179.712 176.870 0.258 0.000 1.095 310 L CA 0.829 55.800 54.840 0.219 0.000 0.770 310 L CB -0.826 41.392 42.059 0.265 0.000 0.914 310 L HN 0.276 nan 8.230 nan 0.000 0.439 311 A N -0.238 122.702 122.820 0.200 0.000 1.851 311 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 311 A C 2.101 179.657 177.584 -0.046 0.000 1.195 311 A CA 1.565 53.541 52.037 -0.101 0.000 0.622 311 A CB -0.997 17.828 19.000 -0.292 0.000 0.831 311 A HN 0.304 nan 8.150 nan 0.000 0.444 312 Y N 0.271 120.503 120.300 -0.113 0.000 2.096 312 Y HA -0.266 4.284 4.550 -0.000 0.000 0.278 312 Y C 2.263 178.060 175.900 -0.172 0.000 1.192 312 Y CA 1.806 59.816 58.100 -0.150 0.000 1.143 312 Y CB -0.687 37.647 38.460 -0.209 0.000 0.963 312 Y HN 0.246 nan 8.280 nan 0.000 0.505 313 L N -0.976 120.216 121.223 -0.051 0.000 2.141 313 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 313 L C 2.094 178.962 176.870 -0.005 0.000 1.094 313 L CA 1.514 56.307 54.840 -0.078 0.000 0.763 313 L CB -0.702 41.283 42.059 -0.124 0.000 0.908 313 L HN 0.163 nan 8.230 nan 0.000 0.437 314 S N -1.947 113.769 115.700 0.026 0.000 2.650 314 S HA -0.036 4.434 4.470 -0.000 0.000 0.219 314 S C 1.705 176.311 174.600 0.010 0.000 0.960 314 S CA 0.564 58.787 58.200 0.038 0.000 0.925 314 S CB -0.547 62.710 63.200 0.095 0.000 0.775 314 S HN 0.546 nan 8.310 nan 0.000 0.525 315 T N 0.417 114.975 114.554 0.007 0.000 3.009 315 T HA 0.222 4.572 4.350 -0.000 0.000 0.258 315 T C 1.269 175.975 174.700 0.011 0.000 1.063 315 T CA 0.035 62.138 62.100 0.006 0.000 1.139 315 T CB -0.730 68.150 68.868 0.021 0.000 0.890 315 T HN 0.421 nan 8.240 nan 0.000 0.471 316 L N 1.307 122.538 121.223 0.012 0.000 2.747 316 L HA 0.430 4.770 4.340 -0.000 0.000 0.248 316 L C 2.549 179.421 176.870 0.005 0.000 1.191 316 L CA -0.057 54.786 54.840 0.005 0.000 1.003 316 L CB -0.781 41.275 42.059 -0.005 0.000 1.235 316 L HN 0.299 nan 8.230 nan 0.000 0.426 317 A N 0.244 123.069 122.820 0.007 0.000 1.872 317 A HA -0.055 4.264 4.320 -0.000 0.000 0.214 317 A C 1.915 179.503 177.584 0.006 0.000 1.187 317 A CA 1.185 53.227 52.037 0.009 0.000 0.614 317 A CB 0.031 19.038 19.000 0.012 0.000 0.826 317 A HN 0.217 nan 8.150 nan 0.000 0.442 318 K N -0.273 120.130 120.400 0.005 0.000 2.726 318 K HA 0.429 4.749 4.320 -0.000 0.000 0.209 318 K C -0.167 176.435 176.600 0.003 0.000 1.082 318 K CA 0.688 56.977 56.287 0.004 0.000 1.081 318 K CB 0.369 32.871 32.500 0.003 0.000 0.830 318 K HN 0.549 nan 8.250 nan 0.000 0.470 319 K N 0.000 120.402 120.400 0.004 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 nan 56.287 nan 0.000 0.838 319 K CB 0.000 nan 32.500 nan 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543