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_F 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 0.000 176.352 176.117 0.391 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 2.388 123.760 121.300 0.120 0.000 2.276 7 W HA -0.251 4.409 4.660 0.001 0.000 0.307 7 W C 2.301 178.941 176.519 0.203 0.000 1.240 7 W CA 1.985 59.448 57.345 0.197 0.000 1.249 7 W CB -1.061 28.437 29.460 0.064 0.000 1.140 7 W HN 0.413 nan 8.180 nan 0.000 0.519 8 V N -0.061 120.049 119.914 0.328 0.000 3.241 8 V HA -0.179 3.941 4.120 0.001 0.000 0.269 8 V C 1.782 177.967 176.094 0.152 0.000 1.151 8 V CA 2.571 64.992 62.300 0.201 0.000 1.158 8 V CB -0.163 31.747 31.823 0.144 0.000 0.764 8 V HN 0.280 nan 8.190 nan 0.000 0.508 9 E N -0.225 120.074 120.200 0.165 0.000 2.288 9 E HA 0.003 4.354 4.350 0.001 0.000 0.200 9 E C 2.082 178.716 176.600 0.056 0.000 0.880 9 E CA 0.186 56.643 56.400 0.096 0.000 0.971 9 E CB -0.032 29.720 29.700 0.087 0.000 0.954 9 E HN 0.530 nan 8.360 nan 0.000 0.489 10 K N -0.358 120.084 120.400 0.069 0.000 2.442 10 K HA -0.174 4.146 4.320 0.001 0.000 0.200 10 K C 0.155 176.495 176.600 -0.433 0.000 1.045 10 K CA 1.303 57.507 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 0.221 nan 8.250 nan 0.000 0.474 11 Y N -0.595 119.670 120.300 -0.058 0.000 2.707 11 Y HA 0.257 4.808 4.550 0.001 0.000 0.249 11 Y C -0.274 175.552 175.900 -0.124 0.000 1.166 11 Y CA -0.805 57.235 58.100 -0.101 0.000 1.184 11 Y CB 0.467 38.860 38.460 -0.111 0.000 1.240 11 Y HN -0.164 nan 8.280 nan 0.000 0.547 12 R N 2.836 123.329 120.500 -0.011 0.000 2.488 12 R HA 0.028 4.368 4.340 0.001 0.000 0.317 12 R C -2.500 173.730 176.300 -0.116 0.000 0.941 12 R CA -1.117 54.941 56.100 -0.069 0.000 1.076 12 R CB 0.085 30.350 30.300 -0.058 0.000 0.917 12 R HN -0.006 nan 8.270 nan 0.000 0.407 13 P HA -0.052 nan 4.420 nan 0.000 0.266 13 P C -0.435 176.748 177.300 -0.194 0.000 1.193 13 P CA 0.310 63.319 63.100 -0.153 0.000 0.770 13 P CB 0.678 32.286 31.700 -0.153 0.000 0.836 14 R N -0.127 120.263 120.500 -0.182 0.000 2.250 14 R HA 0.178 4.518 4.340 0.001 0.000 0.194 14 R C 0.840 176.995 176.300 -0.241 0.000 0.927 14 R CA 0.345 56.313 56.100 -0.220 0.000 1.052 14 R CB 0.160 30.371 30.300 -0.148 0.000 1.055 14 R HN 0.422 nan 8.270 nan 0.000 0.537 15 T N -0.464 113.981 114.554 -0.183 0.000 2.907 15 T HA 0.216 4.567 4.350 0.001 0.000 0.292 15 T C 0.814 175.427 174.700 -0.146 0.000 1.043 15 T CA -0.806 61.194 62.100 -0.167 0.000 1.003 15 T CB 1.293 70.090 68.868 -0.118 0.000 1.084 15 T HN -0.153 nan 8.240 nan 0.000 0.483 16 L N 2.648 123.787 121.223 -0.140 0.000 2.089 16 L HA -0.089 4.252 4.340 0.001 0.000 0.213 16 L C 2.170 178.986 176.870 -0.090 0.000 1.079 16 L CA 1.897 56.668 54.840 -0.115 0.000 0.758 16 L CB -1.375 40.622 42.059 -0.103 0.000 0.891 16 L HN 0.773 nan 8.230 nan 0.000 0.433 17 D N -0.402 119.952 120.400 -0.078 0.000 2.228 17 D HA -0.189 4.452 4.640 0.001 0.000 0.203 17 D C 2.052 178.318 176.300 -0.056 0.000 0.988 17 D CA 0.966 54.930 54.000 -0.059 0.000 0.864 17 D CB 0.093 40.862 40.800 -0.052 0.000 0.928 17 D HN 0.459 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 0.001 0.000 0.194 18 E C -0.192 176.363 176.600 -0.076 0.000 1.041 18 E CA -0.061 56.297 56.400 -0.071 0.000 0.874 18 E CB 0.928 30.576 29.700 -0.086 0.000 0.914 18 E HN 0.046 nan 8.360 nan 0.000 0.498 19 V N 2.247 122.118 119.914 -0.072 0.000 2.389 19 V HA 0.092 4.213 4.120 0.001 0.000 0.264 19 V C 0.308 176.398 176.094 -0.006 0.000 1.049 19 V CA -0.216 62.054 62.300 -0.050 0.000 0.932 19 V CB 1.151 32.949 31.823 -0.040 0.000 1.011 19 V HN -0.106 nan 8.190 nan 0.000 0.475 20 V N 5.194 125.135 119.914 0.045 0.000 2.973 20 V HA 0.786 4.906 4.120 0.001 0.000 0.314 20 V C 1.357 177.532 176.094 0.135 0.000 1.066 20 V CA 0.964 63.320 62.300 0.092 0.000 1.021 20 V CB 1.432 33.335 31.823 0.133 0.000 1.076 20 V HN 1.151 nan 8.190 nan 0.000 0.462 21 G N 2.611 111.464 108.800 0.088 0.000 2.245 21 G HA2 -0.223 3.737 3.960 0.001 0.000 0.264 21 G HA3 -0.223 3.737 3.960 0.001 0.000 0.264 21 G C 0.397 175.310 174.900 0.021 0.000 0.985 21 G CA 0.571 45.710 45.100 0.065 0.000 0.625 21 G HN 0.712 nan 8.290 nan 0.000 0.536 22 Q N 0.556 120.350 119.800 -0.009 0.000 2.182 22 Q HA 0.189 4.529 4.340 0.001 0.000 0.270 22 Q C 0.950 176.876 176.000 -0.122 0.000 0.861 22 Q CA -0.065 55.680 55.803 -0.097 0.000 1.098 22 Q CB 0.469 29.104 28.738 -0.173 0.000 1.188 22 Q HN 0.489 nan 8.270 nan 0.000 0.464 23 D N 1.785 122.145 120.400 -0.067 0.000 2.160 23 D HA -0.265 4.375 4.640 0.001 0.000 0.189 23 D C 1.543 177.802 176.300 -0.069 0.000 1.003 23 D CA 1.278 55.243 54.000 -0.058 0.000 0.846 23 D CB 0.314 41.096 40.800 -0.031 0.000 0.949 23 D HN 0.352 nan 8.370 nan 0.000 0.446 24 E N 0.441 120.603 120.200 -0.063 0.000 2.149 24 E HA -0.226 4.124 4.350 0.001 0.000 0.215 24 E C 2.197 178.762 176.600 -0.059 0.000 1.055 24 E CA 1.531 57.900 56.400 -0.052 0.000 0.870 24 E CB -0.132 29.536 29.700 -0.054 0.000 0.764 24 E HN 0.148 nan 8.360 nan 0.000 0.463 25 V N 0.431 120.250 119.914 -0.158 0.000 2.331 25 V HA -0.181 3.939 4.120 0.001 0.000 0.242 25 V C 2.507 178.481 176.094 -0.201 0.000 1.034 25 V CA 1.438 63.611 62.300 -0.211 0.000 1.027 25 V CB -0.347 31.109 31.823 -0.612 0.000 0.667 25 V HN 0.208 nan 8.190 nan 0.000 0.457 26 I N -0.332 120.108 120.570 -0.216 0.000 2.252 26 I HA -0.282 3.888 4.170 0.001 0.000 0.245 26 I C 2.670 178.744 176.117 -0.073 0.000 1.102 26 I CA 1.468 62.673 61.300 -0.160 0.000 1.385 26 I CB -0.383 37.534 38.000 -0.138 0.000 1.064 26 I HN 0.334 nan 8.210 nan 0.000 0.414 27 Q N 0.483 120.254 119.800 -0.048 0.000 2.133 27 Q HA -0.296 4.044 4.340 0.001 0.000 0.208 27 Q C 2.215 178.225 176.000 0.017 0.000 0.991 27 Q CA 2.335 58.129 55.803 -0.015 0.000 0.867 27 Q CB -0.160 28.572 28.738 -0.011 0.000 0.911 27 Q HN 0.560 nan 8.270 nan 0.000 0.417 28 R N -0.720 119.811 120.500 0.052 0.000 2.254 28 R HA 0.023 4.364 4.340 0.001 0.000 0.195 28 R C 1.755 178.197 176.300 0.235 0.000 0.957 28 R CA 0.297 56.474 56.100 0.130 0.000 1.024 28 R CB -0.151 30.258 30.300 0.182 0.000 0.952 28 R HN 0.105 nan 8.270 nan 0.000 0.484 29 L N 1.114 122.406 121.223 0.116 0.000 2.313 29 L HA 0.140 4.480 4.340 0.001 0.000 0.214 29 L C 1.731 178.677 176.870 0.125 0.000 1.119 29 L CA 1.511 56.396 54.840 0.075 0.000 0.809 29 L CB -0.035 41.870 42.059 -0.255 0.000 0.933 29 L HN 0.096 nan 8.230 nan 0.000 0.449 30 K N -0.846 119.591 120.400 0.063 0.000 2.097 30 K HA -0.014 4.306 4.320 0.001 0.000 0.205 30 K C 1.744 178.379 176.600 0.058 0.000 1.050 30 K CA 1.019 57.329 56.287 0.039 0.000 0.938 30 K CB -0.489 32.012 32.500 0.001 0.000 0.718 30 K HN 0.430 nan 8.250 nan 0.000 0.442 31 G N -0.826 108.003 108.800 0.048 0.000 2.916 31 G HA2 -0.180 3.781 3.960 0.001 0.000 0.205 31 G HA3 -0.180 3.781 3.960 0.001 0.000 0.205 31 G C 0.493 175.303 174.900 -0.150 0.000 1.163 31 G CA 0.431 45.499 45.100 -0.053 0.000 0.821 31 G HN 0.294 nan 8.290 nan 0.000 0.515 32 Y N -0.924 119.395 120.300 0.033 0.000 2.481 32 Y HA 0.167 4.718 4.550 0.001 0.000 0.247 32 Y C 2.242 178.178 175.900 0.060 0.000 1.151 32 Y CA 0.106 58.238 58.100 0.053 0.000 1.238 32 Y CB 0.865 39.373 38.460 0.080 0.000 1.179 32 Y HN 0.138 nan 8.280 nan 0.000 0.524 33 V N -3.736 116.266 119.914 0.146 0.000 3.263 33 V HA 0.071 4.192 4.120 0.001 0.000 0.248 33 V C 1.455 177.587 176.094 0.064 0.000 1.145 33 V CA 0.956 63.312 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 0.162 nan 8.190 nan 0.000 0.467 34 E N 1.064 121.286 120.200 0.037 0.000 2.107 34 E HA -0.067 4.283 4.350 0.001 0.000 0.191 34 E C 2.283 178.896 176.600 0.022 0.000 0.982 34 E CA 1.338 57.749 56.400 0.018 0.000 0.809 34 E CB -0.044 29.654 29.700 -0.004 0.000 0.756 34 E HN 0.600 nan 8.360 nan 0.000 0.459 35 R N 0.388 120.898 120.500 0.016 0.000 2.254 35 R HA 0.111 4.451 4.340 0.001 0.000 0.195 35 R C 0.132 176.457 176.300 0.042 0.000 0.957 35 R CA 0.107 56.209 56.100 0.004 0.000 1.024 35 R CB 0.155 30.426 30.300 -0.048 0.000 0.952 35 R HN -0.086 nan 8.270 nan 0.000 0.484 36 K N 1.273 121.742 120.400 0.115 0.000 3.244 36 K HA -0.144 4.177 4.320 0.001 0.000 0.270 36 K C -1.011 175.563 176.600 -0.043 0.000 1.016 36 K CA 0.274 56.708 56.287 0.244 0.000 0.754 36 K CB -1.158 31.535 32.500 0.321 0.000 1.326 36 K HN 0.177 nan 8.250 nan 0.000 0.465 37 N N 0.910 119.600 118.700 -0.016 0.000 2.321 37 N HA 0.474 5.215 4.740 0.001 0.000 0.299 37 N C -0.909 174.678 175.510 0.129 0.000 1.048 37 N CA -0.494 52.465 53.050 -0.151 0.000 0.836 37 N CB 1.208 39.704 38.487 0.014 0.000 1.269 37 N HN 0.059 nan 8.380 nan 0.000 0.486 38 I N 3.576 124.107 120.570 -0.064 0.000 2.531 38 I HA 0.288 4.458 4.170 0.001 0.000 0.283 38 I C -2.495 173.615 176.117 -0.010 0.000 1.083 38 I CA -1.891 59.465 61.300 0.093 0.000 1.071 38 I CB 1.803 39.989 38.000 0.311 0.000 1.210 38 I HN 0.134 nan 8.210 nan 0.000 0.450 39 P HA 0.239 nan 4.420 nan 0.000 0.282 39 P C -0.349 176.954 177.300 0.005 0.000 1.249 39 P CA -0.245 62.841 63.100 -0.023 0.000 0.806 39 P CB 0.277 32.034 31.700 0.094 0.000 0.984 40 H N 1.762 120.930 119.070 0.165 0.000 3.221 40 H HA -0.089 4.467 4.556 0.001 0.000 0.272 40 H C 0.158 175.581 175.328 0.159 0.000 0.865 40 H CA 0.329 56.489 56.048 0.188 0.000 1.419 40 H CB -0.336 29.548 29.762 0.205 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 0.243 0.000 2.326 41 L HA 0.211 4.552 4.340 0.001 0.000 0.278 41 L C 0.438 177.441 176.870 0.222 0.000 1.092 41 L CA 0.158 55.167 54.840 0.282 0.000 0.810 41 L CB 0.864 43.013 42.059 0.151 0.000 1.153 41 L HN 0.486 nan 8.230 nan 0.000 0.439 42 L N 4.155 125.604 121.223 0.376 0.000 2.319 42 L HA 0.480 4.821 4.340 0.001 0.000 0.281 42 L C -1.158 176.141 176.870 0.716 0.000 1.005 42 L CA -0.217 54.825 54.840 0.337 0.000 0.828 42 L CB 0.687 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 3.385 123.533 119.950 0.329 0.000 2.385 43 F HA 0.308 4.835 4.527 0.001 0.000 0.360 43 F C 0.507 176.447 175.800 0.233 0.000 1.122 43 F CA -0.703 57.544 58.000 0.411 0.000 1.090 43 F CB 2.019 41.187 39.000 0.281 0.000 1.150 43 F HN 0.416 nan 8.300 nan 0.000 0.472 44 S N 3.435 119.418 115.700 0.472 0.000 2.501 44 S HA 0.949 5.419 4.470 0.001 0.000 0.301 44 S C -0.368 174.394 174.600 0.271 0.000 1.096 44 S CA -0.178 58.185 58.200 0.273 0.000 1.063 44 S CB 1.818 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 3.015 111.877 108.800 0.103 0.000 2.339 45 G HA2 0.332 4.292 3.960 0.001 0.000 0.302 45 G HA3 0.332 4.292 3.960 0.001 0.000 0.302 45 G C -3.554 171.324 174.900 -0.037 0.000 1.425 45 G CA -0.796 44.358 45.100 0.091 0.000 0.899 45 G HN 0.598 nan 8.290 nan 0.000 0.619 46 P HA 0.244 nan 4.420 nan 0.000 0.270 46 P C -2.555 174.725 177.300 -0.033 0.000 1.227 46 P CA -0.688 62.387 63.100 -0.042 0.000 0.788 46 P CB 0.048 31.756 31.700 0.012 0.000 0.926 47 P HA 0.145 nan 4.420 nan 0.000 0.282 47 P C 0.432 177.747 177.300 0.025 0.000 1.249 47 P CA 0.286 63.382 63.100 -0.008 0.000 0.806 47 P CB 0.380 32.078 31.700 -0.004 0.000 0.984 48 G N 1.818 110.645 108.800 0.045 0.000 2.212 48 G HA2 -0.200 3.760 3.960 0.001 0.000 0.255 48 G HA3 -0.200 3.760 3.960 0.001 0.000 0.255 48 G C 0.417 175.402 174.900 0.143 0.000 1.062 48 G CA 0.492 45.650 45.100 0.096 0.000 0.815 48 G HN 0.691 nan 8.290 nan 0.000 0.497 49 T N -3.885 110.739 114.554 0.117 0.000 2.958 49 T HA 0.515 4.865 4.350 0.001 0.000 0.256 49 T C 1.786 176.628 174.700 0.237 0.000 0.983 49 T CA 1.294 63.508 62.100 0.189 0.000 0.924 49 T CB 1.142 70.110 68.868 0.167 0.000 1.136 49 T HN 1.994 nan 8.240 nan 0.000 0.506 50 G N 1.496 110.340 108.800 0.073 0.000 2.200 50 G HA2 -0.137 3.823 3.960 0.001 0.000 0.145 50 G HA3 -0.137 3.823 3.960 0.001 0.000 0.145 50 G C 0.681 175.495 174.900 -0.143 0.000 1.021 50 G CA 0.092 45.229 45.100 0.063 0.000 0.720 50 G HN 0.377 nan 8.290 nan 0.000 0.494 51 K N 0.135 120.217 120.400 -0.530 0.000 1.991 51 K HA -0.089 4.231 4.320 0.001 0.000 0.212 51 K C 2.579 179.208 176.600 0.048 0.000 1.049 51 K CA 2.137 58.105 56.287 -0.532 0.000 0.932 51 K CB -0.336 31.962 32.500 -0.336 0.000 0.717 51 K HN 0.312 nan 8.250 nan 0.000 0.441 52 T N 1.067 115.605 114.554 -0.026 0.000 2.788 52 T HA -0.138 4.212 4.350 0.001 0.000 0.268 52 T C 2.017 176.554 174.700 -0.272 0.000 1.044 52 T CA 1.267 63.174 62.100 -0.321 0.000 1.139 52 T CB -0.314 68.463 68.868 -0.151 0.000 0.867 52 T HN 0.329 nan 8.240 nan 0.000 0.454 53 A N 2.058 124.798 122.820 -0.134 0.000 1.858 53 A HA -0.149 4.171 4.320 0.001 0.000 0.216 53 A C 2.695 180.193 177.584 -0.142 0.000 1.190 53 A CA 2.434 54.389 52.037 -0.137 0.000 0.617 53 A CB -1.404 17.542 19.000 -0.089 0.000 0.827 53 A HN 0.614 nan 8.150 nan 0.000 0.443 54 T N -2.552 111.988 114.554 -0.024 0.000 2.904 54 T HA 0.171 4.522 4.350 0.001 0.000 0.267 54 T C 1.802 176.519 174.700 0.029 0.000 1.059 54 T CA 1.529 63.632 62.100 0.005 0.000 1.137 54 T CB -0.420 68.495 68.868 0.079 0.000 0.879 54 T HN 0.573 nan 8.240 nan 0.000 0.467 55 A N 0.653 123.541 122.820 0.113 0.000 2.119 55 A HA 0.281 4.602 4.320 0.001 0.000 0.217 55 A C 2.236 179.595 177.584 -0.374 0.000 1.153 55 A CA 0.710 52.745 52.037 -0.004 0.000 0.692 55 A CB -0.642 18.293 19.000 -0.108 0.000 0.799 55 A HN 0.630 nan 8.150 nan 0.000 0.458 56 I N -0.727 119.540 120.570 -0.505 0.000 2.270 56 I HA -0.123 4.048 4.170 0.001 0.000 0.239 56 I C 2.801 178.499 176.117 -0.698 0.000 1.080 56 I CA 0.932 61.763 61.300 -0.782 0.000 1.383 56 I CB -0.315 37.307 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 -0.136 4.184 4.320 0.001 0.000 0.218 57 A C 2.224 179.599 177.584 -0.349 0.000 1.157 57 A CA 1.030 52.816 52.037 -0.418 0.000 0.689 57 A CB -0.537 18.294 19.000 -0.281 0.000 0.787 57 A HN 0.442 nan 8.150 nan 0.000 0.465 58 L N -1.094 119.946 121.223 -0.305 0.000 2.127 58 L HA 0.084 4.424 4.340 0.001 0.000 0.203 58 L C 2.470 179.120 176.870 -0.366 0.000 1.080 58 L CA 1.922 56.619 54.840 -0.239 0.000 0.768 58 L CB -1.030 40.970 42.059 -0.099 0.000 0.924 58 L HN 0.368 nan 8.230 nan 0.000 0.444 59 A N -0.149 122.393 122.820 -0.464 0.000 2.066 59 A HA -0.179 4.141 4.320 0.001 0.000 0.218 59 A C 2.367 179.587 177.584 -0.607 0.000 1.157 59 A CA 1.136 52.830 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 -0.600 119.494 120.500 -0.677 0.000 2.127 60 R HA -0.057 4.284 4.340 0.001 0.000 0.217 60 R C 0.616 176.685 176.300 -0.386 0.000 1.074 60 R CA 1.191 56.844 56.100 -0.745 0.000 0.991 60 R CB -0.020 29.653 30.300 -1.045 0.000 0.895 60 R HN 0.304 nan 8.270 nan 0.000 0.450 61 D N -0.216 119.975 120.400 -0.348 0.000 2.355 61 D HA 0.010 4.650 4.640 0.001 0.000 0.218 61 D C 1.152 177.332 176.300 -0.200 0.000 1.004 61 D CA 0.606 54.474 54.000 -0.219 0.000 0.880 61 D CB 0.466 41.159 40.800 -0.179 0.000 0.911 61 D HN 0.258 nan 8.370 nan 0.000 0.528 62 L N -1.554 119.460 121.223 -0.350 0.000 2.672 62 L HA 0.229 4.570 4.340 0.001 0.000 0.236 62 L C 1.123 177.842 176.870 -0.252 0.000 1.092 62 L CA 0.165 54.775 54.840 -0.384 0.000 0.887 62 L CB 0.342 42.020 42.059 -0.634 0.000 1.168 62 L HN -0.034 nan 8.230 nan 0.000 0.502 63 F N -1.301 118.633 119.950 -0.026 0.000 2.727 63 F HA 0.331 4.858 4.527 0.001 0.000 0.302 63 F C 1.886 177.731 175.800 0.076 0.000 1.107 63 F CA 0.238 58.254 58.000 0.028 0.000 1.277 63 F CB 0.613 39.667 39.000 0.090 0.000 1.079 63 F HN 0.111 nan 8.300 nan 0.000 0.594 64 G N 1.505 110.433 108.800 0.213 0.000 4.886 64 G HA2 -0.452 3.508 3.960 0.001 0.000 0.305 64 G HA3 -0.452 3.508 3.960 0.001 0.000 0.305 64 G C 0.798 175.857 174.900 0.264 0.000 1.483 64 G CA 0.949 46.148 45.100 0.166 0.000 1.029 64 G HN 0.333 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 0.268 4.618 4.350 0.001 0.000 0.209 65 E C 1.280 177.917 176.600 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 29.981 29.700 0.069 0.000 1.025 65 E HN 0.573 nan 8.360 nan 0.000 0.500 66 N N 0.939 119.709 118.700 0.117 0.000 2.546 66 N HA 0.078 4.819 4.740 0.001 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 0.487 121.865 121.300 0.129 0.000 2.441 67 W HA 0.083 4.743 4.660 0.001 0.000 0.302 67 W C 1.322 177.939 176.519 0.163 0.000 1.191 67 W CA 0.169 57.665 57.345 0.251 0.000 1.327 67 W CB -0.811 28.784 29.460 0.226 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 -0.427 0.000 2.133 68 R HA -0.183 4.158 4.340 0.001 0.000 0.247 68 R C 1.767 178.019 176.300 -0.080 0.000 1.151 68 R CA 2.216 58.122 56.100 -0.323 0.000 0.971 68 R CB -0.558 29.356 30.300 -0.643 0.000 0.866 68 R HN 0.191 nan 8.270 nan 0.000 0.447 69 D N -0.182 120.155 120.400 -0.105 0.000 2.144 69 D HA -0.105 4.536 4.640 0.001 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 40.702 40.800 -0.087 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 4.705 4.740 0.001 0.000 0.199 70 N C 0.593 176.230 175.510 0.213 0.000 1.044 70 N CA -0.229 52.968 53.050 0.244 0.000 0.943 70 N CB -0.837 37.685 38.487 0.059 0.000 1.154 70 N HN 0.096 nan 8.380 nan 0.000 0.467 71 F N 2.440 122.495 119.950 0.175 0.000 2.623 71 F HA 0.164 4.692 4.527 0.001 0.000 0.383 71 F C -0.013 175.782 175.800 -0.007 0.000 1.077 71 F CA 0.187 58.263 58.000 0.127 0.000 1.268 71 F CB 0.347 39.529 39.000 0.304 0.000 1.053 71 F HN -0.034 nan 8.300 nan 0.000 0.571 72 I N 5.983 126.043 120.570 -0.851 0.000 2.607 72 I HA 0.183 4.353 4.170 0.001 0.000 0.290 72 I C -0.771 174.887 176.117 -0.765 0.000 1.129 72 I CA -0.612 60.294 61.300 -0.657 0.000 1.042 72 I CB 1.851 39.619 38.000 -0.387 0.000 1.242 72 I HN 0.669 nan 8.210 nan 0.000 0.421 73 E N 8.204 128.143 120.200 -0.435 0.000 2.197 73 E HA 0.681 5.032 4.350 0.001 0.000 0.281 73 E C -1.354 175.232 176.600 -0.023 0.000 0.995 73 E CA -0.519 55.821 56.400 -0.100 0.000 0.808 73 E CB 1.441 31.235 29.700 0.156 0.000 1.093 73 E HN 0.605 nan 8.360 nan 0.000 0.394 74 M N 2.662 122.264 119.600 0.004 0.000 2.421 74 M HA 0.392 4.872 4.480 0.001 0.000 0.287 74 M C -0.968 175.327 176.300 -0.008 0.000 1.183 74 M CA -1.064 54.232 55.300 -0.007 0.000 0.916 74 M CB 1.683 34.259 32.600 -0.040 0.000 1.701 74 M HN 0.202 nan 8.290 nan 0.000 0.470 75 N N 1.737 120.438 118.700 0.002 0.000 2.475 75 N HA 0.307 5.047 4.740 0.001 0.000 0.267 75 N C 0.266 175.760 175.510 -0.027 0.000 1.169 75 N CA 0.472 53.517 53.050 -0.009 0.000 0.947 75 N CB 1.819 40.310 38.487 0.008 0.000 1.061 75 N HN 0.909 nan 8.380 nan 0.000 0.466 76 A N 2.641 125.432 122.820 -0.048 0.000 2.251 76 A HA -0.017 4.304 4.320 0.001 0.000 0.209 76 A C 1.742 179.304 177.584 -0.037 0.000 1.187 76 A CA 0.640 52.647 52.037 -0.051 0.000 0.823 76 A CB -0.215 18.738 19.000 -0.079 0.000 0.846 76 A HN 0.757 nan 8.150 nan 0.000 0.486 77 S N -0.953 114.731 115.700 -0.027 0.000 2.503 77 S HA 0.016 4.486 4.470 0.001 0.000 0.217 77 S C 0.412 175.005 174.600 -0.012 0.000 0.999 77 S CA 0.269 58.458 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 3.039 123.433 120.400 -0.010 0.000 2.441 78 D HA 0.175 4.816 4.640 0.001 0.000 0.243 78 D C 0.832 177.128 176.300 -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 2.300 122.496 120.200 -0.007 0.000 2.333 79 E HA -0.246 4.104 4.350 0.001 0.000 0.200 79 E C 1.391 177.987 176.600 -0.007 0.000 1.010 79 E CA 0.994 57.389 56.400 -0.009 0.000 0.841 79 E CB -0.398 29.297 29.700 -0.008 0.000 0.757 79 E HN 0.544 nan 8.360 nan 0.000 0.508 80 R N 0.024 120.521 120.500 -0.004 0.000 2.393 80 R HA 0.300 4.641 4.340 0.001 0.000 0.244 80 R C 1.299 177.599 176.300 0.000 0.000 0.920 80 R CA 0.613 56.712 56.100 -0.002 0.000 1.076 80 R CB 0.284 30.583 30.300 -0.001 0.000 1.119 80 R HN 0.200 nan 8.270 nan 0.000 0.524 81 G N 0.942 109.741 108.800 -0.001 0.000 3.062 81 G HA2 0.026 3.987 3.960 0.001 0.000 0.228 81 G HA3 0.026 3.987 3.960 0.001 0.000 0.228 81 G C 1.149 176.052 174.900 0.006 0.000 1.094 81 G CA -0.346 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 1.185 121.757 120.570 0.003 0.000 2.286 82 I HA -0.100 4.071 4.170 0.001 0.000 0.248 82 I C 1.117 177.248 176.117 0.024 0.000 1.115 82 I CA 1.616 62.921 61.300 0.008 0.000 1.392 82 I CB -0.093 37.902 38.000 -0.008 0.000 1.065 82 I HN 0.080 nan 8.210 nan 0.000 0.418 83 D N -0.065 120.347 120.400 0.020 0.000 2.305 83 D HA -0.042 4.598 4.640 0.001 0.000 0.206 83 D C 2.107 178.427 176.300 0.034 0.000 0.974 83 D CA 0.574 54.591 54.000 0.028 0.000 0.871 83 D CB 0.376 41.187 40.800 0.019 0.000 0.947 83 D HN 0.288 nan 8.370 nan 0.000 0.516 84 V N 0.953 120.882 119.914 0.025 0.000 2.951 84 V HA -0.054 4.067 4.120 0.001 0.000 0.255 84 V C 1.009 177.126 176.094 0.037 0.000 1.088 84 V CA 0.716 63.031 62.300 0.025 0.000 1.109 84 V CB 0.396 32.225 31.823 0.011 0.000 0.724 84 V HN -0.089 nan 8.190 nan 0.000 0.471 85 V N 1.550 121.485 119.914 0.035 0.000 2.370 85 V HA 0.351 4.472 4.120 0.001 0.000 0.279 85 V C 1.206 177.334 176.094 0.057 0.000 1.280 85 V CA 0.151 62.472 62.300 0.035 0.000 1.392 85 V CB -0.044 31.782 31.823 0.005 0.000 1.464 85 V HN 0.421 nan 8.190 nan 0.000 0.525 86 R N -0.155 120.397 120.500 0.086 0.000 2.369 86 R HA 0.099 4.439 4.340 0.001 0.000 0.210 86 R C 1.783 178.156 176.300 0.122 0.000 0.881 86 R CA 0.221 56.386 56.100 0.109 0.000 1.031 86 R CB 0.279 30.647 30.300 0.113 0.000 1.184 86 R HN 0.644 nan 8.270 nan 0.000 0.581 87 H N 0.668 119.755 119.070 0.029 0.000 2.529 87 H HA 0.021 4.577 4.556 0.001 0.000 0.277 87 H C 1.655 176.990 175.328 0.011 0.000 0.999 87 H CA 1.359 57.420 56.048 0.022 0.000 1.256 87 H CB 0.417 30.188 29.762 0.015 0.000 1.402 87 H HN -0.026 nan 8.280 nan 0.000 0.566 88 K N 0.186 120.595 120.400 0.015 0.000 2.366 88 K HA 0.005 4.326 4.320 0.001 0.000 0.198 88 K C 1.257 177.824 176.600 -0.055 0.000 1.044 88 K CA 0.779 57.033 56.287 -0.056 0.000 0.973 88 K CB -0.144 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 0.534 121.092 120.570 -0.019 0.000 2.716 89 I HA -0.068 4.102 4.170 0.001 0.000 0.259 89 I C 1.506 177.562 176.117 -0.101 0.000 1.172 89 I CA 1.032 62.333 61.300 0.002 0.000 1.478 89 I CB -0.566 37.491 38.000 0.095 0.000 1.104 89 I HN 0.178 nan 8.210 nan 0.000 0.439 90 K N 0.703 121.034 120.400 -0.115 0.000 2.242 90 K HA -0.087 4.234 4.320 0.001 0.000 0.200 90 K C 1.904 178.395 176.600 -0.182 0.000 1.050 90 K CA 0.510 56.706 56.287 -0.152 0.000 0.981 90 K CB 0.220 32.669 32.500 -0.086 0.000 0.795 90 K HN 0.110 nan 8.250 nan 0.000 0.477 91 E N 0.965 121.039 120.200 -0.210 0.000 2.152 91 E HA -0.152 4.198 4.350 0.001 0.000 0.192 91 E C 1.538 178.100 176.600 -0.064 0.000 0.983 91 E CA 0.922 57.233 56.400 -0.148 0.000 0.818 91 E CB -0.173 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 0.090 119.913 119.950 -0.213 0.000 2.416 92 F HA 0.293 4.820 4.527 0.001 0.000 0.296 92 F C 1.843 177.504 175.800 -0.231 0.000 1.099 92 F CA 1.038 58.916 58.000 -0.203 0.000 1.427 92 F CB -0.124 38.757 39.000 -0.198 0.000 1.079 92 F HN 0.139 nan 8.300 nan 0.000 0.536 93 A N -0.247 122.361 122.820 -0.354 0.000 2.095 93 A HA 0.094 4.415 4.320 0.001 0.000 0.212 93 A C 2.258 179.670 177.584 -0.285 0.000 1.162 93 A CA 0.356 52.101 52.037 -0.487 0.000 0.753 93 A CB -0.467 17.975 19.000 -0.930 0.000 0.840 93 A HN 0.334 nan 8.150 nan 0.000 0.468 94 R N 0.493 120.872 120.500 -0.203 0.000 2.161 94 R HA -0.018 4.323 4.340 0.001 0.000 0.213 94 R C 0.074 176.302 176.300 -0.121 0.000 1.055 94 R CA 1.172 57.203 56.100 -0.115 0.000 0.996 94 R CB -0.089 30.165 30.300 -0.076 0.000 0.901 94 R HN 0.518 nan 8.270 nan 0.000 0.456 95 T N -0.341 114.114 114.554 -0.164 0.000 2.737 95 T HA 0.523 4.873 4.350 0.001 0.000 0.296 95 T C -0.014 174.565 174.700 -0.203 0.000 0.922 95 T CA -0.635 61.371 62.100 -0.158 0.000 1.079 95 T CB 1.618 70.401 68.868 -0.142 0.000 0.892 95 T HN 0.178 nan 8.240 nan 0.000 0.514 96 A N 5.327 128.062 122.820 -0.141 0.000 2.401 96 A HA 0.549 4.869 4.320 0.001 0.000 0.259 96 A C -2.143 175.351 177.584 -0.150 0.000 1.103 96 A CA -1.792 50.168 52.037 -0.129 0.000 0.789 96 A CB -0.480 18.479 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 -0.673 176.549 177.300 -0.130 0.000 1.173 97 P CA 0.425 63.396 63.100 -0.214 0.000 0.780 97 P CB -0.232 31.356 31.700 -0.187 0.000 0.758 98 I N 3.313 123.800 120.570 -0.137 0.000 2.576 98 I HA 0.277 4.447 4.170 0.001 0.000 0.288 98 I C 1.626 177.711 176.117 -0.053 0.000 1.126 98 I CA 1.308 62.558 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 4.204 112.990 108.800 -0.024 0.000 3.154 99 G HA2 0.162 4.122 3.960 0.001 0.000 0.114 99 G HA3 0.162 4.122 3.960 0.001 0.000 0.114 99 G C 0.533 175.443 174.900 0.017 0.000 2.421 99 G CA -0.039 45.062 45.100 0.002 0.000 1.271 99 G HN 1.005 nan 8.290 nan 0.000 0.371 100 G N -0.026 108.793 108.800 0.033 0.000 5.181 100 G HA2 0.652 4.613 3.960 0.001 0.000 0.208 100 G HA3 0.652 4.613 3.960 0.001 0.000 0.208 100 G C -0.128 174.820 174.900 0.080 0.000 0.786 100 G CA 1.405 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 0.438 123.311 122.820 0.089 0.000 2.355 101 A HA 0.924 5.244 4.320 0.001 0.000 0.324 101 A C -1.565 176.116 177.584 0.163 0.000 1.117 101 A CA -1.536 50.593 52.037 0.154 0.000 0.785 101 A CB 2.032 21.130 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 0.015 177.510 177.300 0.325 0.000 1.154 102 P CA 0.788 64.059 63.100 0.286 0.000 0.830 102 P CB -0.015 31.847 31.700 0.271 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 0.001 0.000 0.332 103 F C -0.192 175.672 175.800 0.105 0.000 1.061 103 F CA -1.458 56.575 58.000 0.055 0.000 0.974 103 F CB 1.661 40.707 39.000 0.077 0.000 1.310 103 F HN -0.498 nan 8.300 nan 0.000 0.491 104 K N 1.276 121.713 120.400 0.061 0.000 2.508 104 K HA 0.652 4.973 4.320 0.001 0.000 0.260 104 K C -1.685 175.114 176.600 0.332 0.000 0.949 104 K CA -0.764 55.532 56.287 0.014 0.000 0.834 104 K CB 3.243 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 2.586 123.536 120.570 0.632 0.000 2.569 105 I HA 0.470 4.641 4.170 0.001 0.000 0.296 105 I C -0.838 175.387 176.117 0.180 0.000 1.028 105 I CA -0.854 60.704 61.300 0.429 0.000 1.082 105 I CB 1.722 39.997 38.000 0.458 0.000 1.264 105 I HN 0.372 nan 8.210 nan 0.000 0.429 106 I N 5.281 125.814 120.570 -0.062 0.000 2.499 106 I HA 0.312 4.483 4.170 0.001 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 1.988 39.710 38.000 -0.463 0.000 1.238 106 I HN 0.335 nan 8.210 nan 0.000 0.426 107 F N 7.484 127.261 119.950 -0.289 0.000 2.404 107 F HA 0.643 5.171 4.527 0.001 0.000 0.339 107 F C -1.018 174.746 175.800 -0.060 0.000 1.105 107 F CA -0.687 57.253 58.000 -0.100 0.000 1.087 107 F CB 1.230 40.217 39.000 -0.022 0.000 1.143 107 F HN 0.250 nan 8.300 nan 0.000 0.491 108 L N 6.296 127.111 121.223 -0.680 0.000 2.454 108 L HA 0.318 4.658 4.340 0.001 0.000 0.258 108 L C -0.785 175.707 176.870 -0.630 0.000 1.025 108 L CA -0.388 54.186 54.840 -0.444 0.000 0.901 108 L CB 0.315 42.266 42.059 -0.179 0.000 1.210 108 L HN 0.547 nan 8.230 nan 0.000 0.457 109 D N 2.811 122.907 120.400 -0.506 0.000 2.382 109 D HA 0.119 4.759 4.640 0.001 0.000 0.240 109 D C 0.412 176.622 176.300 -0.150 0.000 1.146 109 D CA 0.621 54.454 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 0.502 nan 8.370 nan 0.000 0.432 110 E N 0.430 120.571 120.200 -0.098 0.000 2.637 110 E HA -0.285 4.065 4.350 0.001 0.000 0.265 110 E C 0.854 177.413 176.600 -0.068 0.000 1.073 110 E CA 0.652 57.015 56.400 -0.061 0.000 0.778 110 E CB -1.694 27.986 29.700 -0.033 0.000 1.362 110 E HN 0.519 nan 8.360 nan 0.000 0.413 111 A N 1.690 124.454 122.820 -0.094 0.000 1.917 111 A HA -0.217 4.104 4.320 0.001 0.000 0.219 111 A C 1.599 179.154 177.584 -0.048 0.000 1.182 111 A CA 1.844 53.831 52.037 -0.083 0.000 0.633 111 A CB -0.340 18.600 19.000 -0.099 0.000 0.819 111 A HN 0.419 nan 8.150 nan 0.000 0.448 112 D N -0.307 120.076 120.400 -0.030 0.000 2.644 112 D HA 0.298 4.938 4.640 0.001 0.000 0.252 112 D C 0.709 177.010 176.300 0.002 0.000 1.254 112 D CA 0.727 54.726 54.000 -0.002 0.000 0.884 112 D CB 0.015 40.829 40.800 0.023 0.000 1.034 112 D HN 0.349 nan 8.370 nan 0.000 0.473 113 A N 0.030 122.843 122.820 -0.011 0.000 2.390 113 A HA 0.267 4.587 4.320 0.001 0.000 0.225 113 A C 0.801 178.379 177.584 -0.010 0.000 1.232 113 A CA -0.321 51.712 52.037 -0.006 0.000 0.964 113 A CB 0.323 19.316 19.000 -0.010 0.000 1.064 113 A HN 0.253 nan 8.150 nan 0.000 0.525 114 L N 1.695 122.907 121.223 -0.018 0.000 2.334 114 L HA 0.375 4.715 4.340 0.001 0.000 0.277 114 L C 0.943 177.803 176.870 -0.017 0.000 1.075 114 L CA -0.474 54.353 54.840 -0.021 0.000 0.804 114 L CB 1.549 43.587 42.059 -0.034 0.000 1.174 114 L HN 0.341 nan 8.230 nan 0.000 0.438 115 T N -0.698 113.846 114.554 -0.016 0.000 2.868 115 T HA 0.324 4.674 4.350 0.001 0.000 0.292 115 T C 1.381 176.069 174.700 -0.020 0.000 1.028 115 T CA -0.184 61.908 62.100 -0.014 0.000 1.059 115 T CB 1.397 70.258 68.868 -0.011 0.000 0.991 115 T HN 0.679 nan 8.240 nan 0.000 0.531 116 A N 1.833 124.642 122.820 -0.018 0.000 1.969 116 A HA -0.301 4.019 4.320 0.001 0.000 0.223 116 A C 1.778 179.345 177.584 -0.029 0.000 1.218 116 A CA 2.739 54.763 52.037 -0.023 0.000 0.667 116 A CB -1.513 17.475 19.000 -0.019 0.000 0.826 116 A HN 0.988 nan 8.150 nan 0.000 0.472 117 D N -0.210 120.175 120.400 -0.026 0.000 2.081 117 D HA 0.035 4.676 4.640 0.001 0.000 0.194 117 D C 2.282 178.561 176.300 -0.035 0.000 0.986 117 D CA 1.817 55.801 54.000 -0.027 0.000 0.837 117 D CB -0.498 40.290 40.800 -0.020 0.000 0.985 117 D HN 0.476 nan 8.370 nan 0.000 0.448 118 A N 0.661 123.459 122.820 -0.036 0.000 2.032 118 A HA -0.282 4.039 4.320 0.001 0.000 0.221 118 A C 2.021 179.565 177.584 -0.067 0.000 1.165 118 A CA 1.519 53.530 52.037 -0.044 0.000 0.645 118 A CB -0.662 18.314 19.000 -0.039 0.000 0.807 118 A HN 0.265 nan 8.150 nan 0.000 0.453 119 Q N -0.517 119.241 119.800 -0.070 0.000 2.135 119 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 119 Q C 2.429 178.363 176.000 -0.109 0.000 0.981 119 Q CA 1.429 57.176 55.803 -0.094 0.000 0.856 119 Q CB -0.502 28.191 28.738 -0.074 0.000 0.902 119 Q HN 0.700 nan 8.270 nan 0.000 0.425 120 A N 1.785 124.556 122.820 -0.081 0.000 1.908 120 A HA -0.131 4.189 4.320 0.001 0.000 0.218 120 A C 2.414 179.944 177.584 -0.090 0.000 1.181 120 A CA 1.709 53.700 52.037 -0.077 0.000 0.627 120 A CB -0.843 18.126 19.000 -0.052 0.000 0.818 120 A HN 0.410 nan 8.150 nan 0.000 0.445 121 A N -0.960 121.813 122.820 -0.079 0.000 2.139 121 A HA -0.066 4.255 4.320 0.001 0.000 0.221 121 A C 2.036 179.563 177.584 -0.096 0.000 1.159 121 A CA 1.579 53.578 52.037 -0.064 0.000 0.662 121 A CB -0.578 18.398 19.000 -0.040 0.000 0.796 121 A HN 0.528 nan 8.150 nan 0.000 0.463 122 L N -0.886 120.222 121.223 -0.191 0.000 2.046 122 L HA -0.115 4.226 4.340 0.001 0.000 0.208 122 L C 2.545 179.273 176.870 -0.238 0.000 1.077 122 L CA 1.968 56.595 54.840 -0.356 0.000 0.747 122 L CB -0.301 41.451 42.059 -0.511 0.000 0.896 122 L HN 0.421 nan 8.230 nan 0.000 0.432 123 R N -0.601 119.800 120.500 -0.166 0.000 2.120 123 R HA -0.098 4.242 4.340 0.001 0.000 0.234 123 R C 1.687 177.951 176.300 -0.060 0.000 1.123 123 R CA 1.139 57.170 56.100 -0.115 0.000 0.975 123 R CB -0.023 30.223 30.300 -0.090 0.000 0.866 123 R HN 0.264 nan 8.270 nan 0.000 0.446 124 R N -0.593 119.881 120.500 -0.043 0.000 2.404 124 R HA 0.032 4.372 4.340 0.001 0.000 0.236 124 R C 0.370 176.646 176.300 -0.041 0.000 1.044 124 R CA 0.992 57.068 56.100 -0.039 0.000 1.133 124 R CB 0.463 30.747 30.300 -0.026 0.000 1.142 124 R HN 0.307 nan 8.270 nan 0.000 0.512 125 T N -5.000 109.575 114.554 0.035 0.000 3.186 125 T HA 0.223 4.574 4.350 0.001 0.000 0.292 125 T C 1.379 176.267 174.700 0.314 0.000 0.915 125 T CA -0.387 61.828 62.100 0.193 0.000 0.902 125 T CB 0.173 69.360 68.868 0.531 0.000 1.192 125 T HN -0.049 nan 8.240 nan 0.000 0.563 126 M N 1.208 120.904 119.600 0.159 0.000 2.257 126 M HA 0.272 4.753 4.480 0.001 0.000 0.260 126 M C 2.255 178.674 176.300 0.199 0.000 1.102 126 M CA 1.246 56.676 55.300 0.216 0.000 1.169 126 M CB -0.151 32.416 32.600 -0.055 0.000 1.323 126 M HN 0.161 nan 8.290 nan 0.000 0.447 127 E N 0.066 120.306 120.200 0.067 0.000 2.274 127 E HA -0.119 4.232 4.350 0.001 0.000 0.194 127 E C 1.795 178.377 176.600 -0.030 0.000 0.996 127 E CA 0.833 57.253 56.400 0.033 0.000 0.840 127 E CB 0.135 29.837 29.700 0.005 0.000 0.772 127 E HN 0.355 nan 8.360 nan 0.000 0.491 128 M N -0.717 118.797 119.600 -0.144 0.000 2.486 128 M HA -0.017 4.464 4.480 0.001 0.000 0.264 128 M C -0.242 175.831 176.300 -0.377 0.000 1.125 128 M CA 0.940 56.033 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 -0.549 119.835 120.300 0.139 0.000 2.748 129 Y HA 0.324 4.875 4.550 0.001 0.000 0.359 129 Y C 0.680 176.695 175.900 0.193 0.000 1.030 129 Y CA -0.728 57.458 58.100 0.144 0.000 1.169 129 Y CB 0.325 38.873 38.460 0.147 0.000 1.127 129 Y HN 0.147 nan 8.280 nan 0.000 0.644 130 S N -0.977 114.870 115.700 0.245 0.000 2.666 130 S HA 0.187 4.658 4.470 0.001 0.000 0.239 130 S C 0.687 175.349 174.600 0.103 0.000 1.031 130 S CA -0.465 57.835 58.200 0.166 0.000 1.015 130 S CB 0.172 63.458 63.200 0.144 0.000 0.981 130 S HN 0.485 nan 8.310 nan 0.000 0.547 131 K N 1.497 121.973 120.400 0.126 0.000 2.399 131 K HA 0.295 4.616 4.320 0.001 0.000 0.204 131 K C 0.975 177.645 176.600 0.116 0.000 1.023 131 K CA 0.571 56.916 56.287 0.097 0.000 1.127 131 K CB 0.622 33.168 32.500 0.077 0.000 0.856 131 K HN 0.520 nan 8.250 nan 0.000 0.514 132 S N -2.105 113.681 115.700 0.143 0.000 3.718 132 S HA 0.112 4.582 4.470 0.001 0.000 0.238 132 S C 0.439 175.042 174.600 0.006 0.000 1.136 132 S CA -0.481 57.752 58.200 0.055 0.000 0.950 132 S CB 0.254 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 2.107 121.470 119.300 0.106 0.000 2.358 133 C HA 0.929 5.389 4.460 0.001 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 0.102 0.000 2.150 133 C CB 1.303 29.119 27.740 0.127 0.000 2.361 133 C HN 0.685 nan 8.230 nan 0.000 0.535 134 R N 0.668 121.238 120.500 0.116 0.000 2.604 134 R HA 0.569 4.909 4.340 0.001 0.000 0.270 134 R C -1.834 174.508 176.300 0.070 0.000 1.052 134 R CA -0.206 55.979 56.100 0.143 0.000 0.902 134 R CB 1.027 31.429 30.300 0.171 0.000 1.233 134 R HN 0.579 nan 8.270 nan 0.000 0.455 135 F N 3.026 123.247 119.950 0.452 0.000 2.480 135 F HA 0.589 5.117 4.527 0.001 0.000 0.329 135 F C 0.118 176.010 175.800 0.154 0.000 1.091 135 F CA -0.647 57.511 58.000 0.263 0.000 0.972 135 F CB 1.420 40.535 39.000 0.192 0.000 1.150 135 F HN 0.160 nan 8.300 nan 0.000 0.467 136 I N 4.622 125.325 120.570 0.222 0.000 2.389 136 I HA 0.325 4.496 4.170 0.001 0.000 0.288 136 I C -1.026 174.998 176.117 -0.156 0.000 0.999 136 I CA -0.505 60.795 61.300 -0.001 0.000 1.129 136 I CB 1.442 39.417 38.000 -0.042 0.000 1.288 136 I HN 0.338 nan 8.210 nan 0.000 0.444 137 L N 5.521 126.653 121.223 -0.150 0.000 2.276 137 L HA 0.382 4.722 4.340 0.001 0.000 0.286 137 L C 0.289 177.077 176.870 -0.136 0.000 1.024 137 L CA -0.265 54.467 54.840 -0.179 0.000 0.826 137 L CB 1.570 43.589 42.059 -0.065 0.000 1.211 137 L HN 0.563 nan 8.230 nan 0.000 0.422 138 S N 3.147 118.680 115.700 -0.278 0.000 2.525 138 S HA 0.653 5.123 4.470 0.001 0.000 0.278 138 S C -0.337 174.231 174.600 -0.053 0.000 1.234 138 S CA -0.555 57.603 58.200 -0.070 0.000 1.058 138 S CB 0.643 63.803 63.200 -0.067 0.000 0.983 138 S HN 0.790 nan 8.310 nan 0.000 0.495 139 C N 4.100 123.407 119.300 0.012 0.000 3.170 139 C HA 0.587 5.047 4.460 0.001 0.000 0.319 139 C C 1.188 176.147 174.990 -0.052 0.000 1.260 139 C CA -0.928 58.081 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 -0.127 118.483 118.700 -0.149 0.000 2.106 140 N HA 0.055 4.796 4.740 0.001 0.000 0.188 140 N C -0.293 174.890 175.510 -0.545 0.000 1.029 140 N CA 1.403 54.213 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 -1.522 118.809 120.300 0.052 0.000 2.457 141 Y HA 0.319 4.869 4.550 0.001 0.000 0.343 141 Y C 0.942 176.873 175.900 0.051 0.000 0.994 141 Y CA -0.872 57.260 58.100 0.054 0.000 1.031 141 Y CB 1.866 40.349 38.460 0.038 0.000 1.246 141 Y HN -0.390 nan 8.280 nan 0.000 0.449 142 V N 1.210 121.253 119.914 0.216 0.000 2.343 142 V HA -0.279 3.842 4.120 0.001 0.000 0.247 142 V C 2.229 178.387 176.094 0.108 0.000 1.051 142 V CA 2.586 64.969 62.300 0.137 0.000 1.036 142 V CB -0.301 31.590 31.823 0.113 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 0.001 0.000 0.238 143 S C 1.925 176.560 174.600 0.058 0.000 1.028 143 S CA 2.023 60.260 58.200 0.060 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 -0.085 120.472 120.500 0.096 0.000 2.334 144 R HA 0.464 4.804 4.340 0.001 0.000 0.220 144 R C -0.446 175.881 176.300 0.046 0.000 0.917 144 R CA 0.104 56.250 56.100 0.077 0.000 1.073 144 R CB 0.032 30.406 30.300 0.123 0.000 1.056 144 R HN 0.466 nan 8.270 nan 0.000 0.506 145 I N 2.483 123.076 120.570 0.039 0.000 2.354 145 I HA 0.238 4.409 4.170 0.001 0.000 0.286 145 I C 0.254 176.374 176.117 0.005 0.000 1.007 145 I CA -1.167 60.142 61.300 0.015 0.000 1.167 145 I CB 1.354 39.362 38.000 0.014 0.000 1.320 145 I HN 0.057 nan 8.210 nan 0.000 0.458 146 I N 2.763 123.329 120.570 -0.007 0.000 2.948 146 I HA -0.025 4.146 4.170 0.001 0.000 0.303 146 I C 1.397 177.507 176.117 -0.012 0.000 1.224 146 I CA 0.076 61.370 61.300 -0.010 0.000 1.442 146 I CB 0.636 38.625 38.000 -0.018 0.000 1.328 146 I HN 0.663 nan 8.210 nan 0.000 0.578 147 E N 5.567 125.762 120.200 -0.009 0.000 2.070 147 E HA -0.157 4.193 4.350 0.001 0.000 0.197 147 E C -0.425 176.167 176.600 -0.013 0.000 1.004 147 E CA 1.885 58.281 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 -0.135 nan 4.420 nan 0.000 0.225 148 P C 1.056 178.334 177.300 -0.038 0.000 1.141 148 P CA 1.116 64.200 63.100 -0.026 0.000 0.774 148 P CB -0.126 31.555 31.700 -0.032 0.000 0.760 149 I N -1.917 118.630 120.570 -0.039 0.000 2.947 149 I HA -0.064 4.107 4.170 0.001 0.000 0.263 149 I C 2.267 178.372 176.117 -0.019 0.000 1.130 149 I CA 0.278 61.547 61.300 -0.053 0.000 1.448 149 I CB -0.673 37.282 38.000 -0.074 0.000 1.222 149 I HN -0.182 nan 8.210 nan 0.000 0.453 150 Q N 0.756 120.553 119.800 -0.004 0.000 2.217 150 Q HA -0.238 4.102 4.340 0.001 0.000 0.209 150 Q C 2.313 178.322 176.000 0.014 0.000 0.988 150 Q CA 1.881 57.691 55.803 0.012 0.000 0.878 150 Q CB -0.340 28.405 28.738 0.012 0.000 0.909 150 Q HN 0.364 nan 8.270 nan 0.000 0.424 151 S N 0.246 115.951 115.700 0.008 0.000 2.372 151 S HA -0.144 4.326 4.470 0.001 0.000 0.227 151 S C 1.498 176.117 174.600 0.031 0.000 1.044 151 S CA 1.230 59.437 58.200 0.013 0.000 1.050 151 S CB 0.006 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 -0.803 119.717 120.500 0.035 0.000 2.515 152 R HA 0.275 4.616 4.340 0.001 0.000 0.294 152 R C -0.808 175.579 176.300 0.144 0.000 1.021 152 R CA -0.169 55.981 56.100 0.083 0.000 1.081 152 R CB 0.039 30.372 30.300 0.055 0.000 1.263 152 R HN 0.264 nan 8.270 nan 0.000 0.557 153 C N 0.706 120.065 119.300 0.099 0.000 2.498 153 C HA 0.599 5.059 4.460 0.001 0.000 0.316 153 C C 0.381 175.406 174.990 0.058 0.000 1.209 153 C CA -1.038 58.050 59.018 0.118 0.000 1.518 153 C CB 1.527 29.326 27.740 0.097 0.000 2.147 153 C HN 0.454 nan 8.230 nan 0.000 0.483 154 A N 3.297 126.151 122.820 0.057 0.000 2.354 154 A HA 0.578 4.898 4.320 0.001 0.000 0.281 154 A C -0.210 177.171 177.584 -0.338 0.000 1.174 154 A CA -0.023 51.953 52.037 -0.101 0.000 0.828 154 A CB 0.223 19.218 19.000 -0.007 0.000 1.099 154 A HN 0.750 nan 8.150 nan 0.000 0.516 155 V N 2.974 122.591 119.914 -0.496 0.000 2.539 155 V HA 0.559 4.680 4.120 0.001 0.000 0.292 155 V C -0.801 174.812 176.094 -0.802 0.000 1.045 155 V CA -0.024 62.040 62.300 -0.393 0.000 0.945 155 V CB 1.069 32.817 31.823 -0.126 0.000 0.993 155 V HN 0.701 nan 8.190 nan 0.000 0.464 156 F N 3.598 123.674 119.950 0.211 0.000 2.579 156 F HA 0.558 5.085 4.527 0.001 0.000 0.325 156 F C 0.283 176.162 175.800 0.132 0.000 1.162 156 F CA -0.760 57.293 58.000 0.087 0.000 0.946 156 F CB 1.517 40.498 39.000 -0.032 0.000 1.211 156 F HN 0.237 nan 8.300 nan 0.000 0.447 157 R N 3.113 123.717 120.500 0.174 0.000 2.204 157 R HA 0.386 4.726 4.340 0.001 0.000 0.341 157 R C -1.260 175.114 176.300 0.123 0.000 1.035 157 R CA -0.589 55.627 56.100 0.194 0.000 0.887 157 R CB 0.479 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 2.720 122.695 119.950 0.042 0.000 2.504 158 F HA 0.137 4.665 4.527 0.001 0.000 0.369 158 F C 1.067 176.883 175.800 0.027 0.000 1.082 158 F CA 0.080 58.087 58.000 0.010 0.000 1.216 158 F CB 0.495 39.491 39.000 -0.006 0.000 1.108 158 F HN 0.143 nan 8.300 nan 0.000 0.554 159 K N 4.992 125.478 120.400 0.143 0.000 2.098 159 K HA 0.326 4.646 4.320 0.001 0.000 0.258 159 K C -2.457 174.203 176.600 0.100 0.000 0.973 159 K CA -1.861 54.485 56.287 0.098 0.000 0.898 159 K CB 0.733 33.261 32.500 0.045 0.000 1.057 159 K HN 0.246 nan 8.250 nan 0.000 0.447 160 P HA -0.075 nan 4.420 nan 0.000 0.264 160 P C 0.174 177.477 177.300 0.005 0.000 1.229 160 P CA -0.052 63.069 63.100 0.034 0.000 0.780 160 P CB 0.317 32.023 31.700 0.011 0.000 0.808 161 V N 6.753 126.667 119.914 -0.001 0.000 2.814 161 V HA -0.112 4.009 4.120 0.001 0.000 0.298 161 V C -1.905 174.138 176.094 -0.084 0.000 1.195 161 V CA -0.244 62.031 62.300 -0.042 0.000 1.323 161 V CB -0.800 30.949 31.823 -0.124 0.000 0.842 161 V HN 0.515 nan 8.190 nan 0.000 0.494 162 P HA 0.246 nan 4.420 nan 0.000 0.289 162 P C 0.538 177.794 177.300 -0.072 0.000 1.299 162 P CA -0.466 62.604 63.100 -0.050 0.000 0.766 162 P CB 0.520 32.206 31.700 -0.022 0.000 1.226 163 K N 0.152 120.522 120.400 -0.049 0.000 1.967 163 K HA -0.182 4.139 4.320 0.001 0.000 0.212 163 K C 1.725 178.303 176.600 -0.036 0.000 1.044 163 K CA 1.778 58.037 56.287 -0.047 0.000 0.942 163 K CB -0.401 32.084 32.500 -0.024 0.000 0.726 163 K HN 0.245 nan 8.250 nan 0.000 0.440 164 E N 0.409 120.600 120.200 -0.015 0.000 2.150 164 E HA -0.127 4.223 4.350 0.001 0.000 0.193 164 E C 1.750 178.358 176.600 0.014 0.000 0.985 164 E CA 1.207 57.608 56.400 0.000 0.000 0.814 164 E CB -0.210 29.492 29.700 0.004 0.000 0.752 164 E HN 0.443 nan 8.360 nan 0.000 0.466 165 A N 0.774 123.603 122.820 0.015 0.000 1.898 165 A HA -0.162 4.159 4.320 0.001 0.000 0.216 165 A C 2.180 179.824 177.584 0.100 0.000 1.181 165 A CA 1.686 53.754 52.037 0.052 0.000 0.620 165 A CB -0.477 18.555 19.000 0.054 0.000 0.819 165 A HN 0.330 nan 8.150 nan 0.000 0.442 166 M N -0.778 118.831 119.600 0.014 0.000 2.098 166 M HA -0.059 4.422 4.480 0.001 0.000 0.262 166 M C 2.133 178.467 176.300 0.056 0.000 1.072 166 M CA 2.201 57.480 55.300 -0.036 0.000 1.133 166 M CB -0.205 32.124 32.600 -0.452 0.000 1.344 166 M HN 0.321 nan 8.290 nan 0.000 0.414 167 K N 0.457 120.858 120.400 0.002 0.000 2.089 167 K HA -0.297 4.023 4.320 0.001 0.000 0.210 167 K C 2.078 178.707 176.600 0.048 0.000 1.048 167 K CA 2.242 58.541 56.287 0.021 0.000 0.926 167 K CB -0.187 32.316 32.500 0.005 0.000 0.714 167 K HN 0.375 nan 8.250 nan 0.000 0.448 168 K N 0.505 120.938 120.400 0.055 0.000 1.985 168 K HA -0.237 4.083 4.320 0.001 0.000 0.210 168 K C 2.237 178.881 176.600 0.073 0.000 1.047 168 K CA 1.813 58.133 56.287 0.055 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 1.123 121.699 120.500 0.128 0.000 2.105 169 R HA -0.079 4.262 4.340 0.001 0.000 0.239 169 R C 2.069 178.428 176.300 0.099 0.000 1.135 169 R CA 1.568 57.744 56.100 0.127 0.000 0.967 169 R CB -0.755 29.676 30.300 0.218 0.000 0.861 169 R HN 0.370 nan 8.270 nan 0.000 0.442 170 L N -0.241 121.073 121.223 0.151 0.000 2.046 170 L HA -0.172 4.169 4.340 0.001 0.000 0.208 170 L C 2.423 179.316 176.870 0.038 0.000 1.077 170 L CA 1.363 56.267 54.840 0.108 0.000 0.747 170 L CB -0.472 41.654 42.059 0.112 0.000 0.896 170 L HN 0.235 nan 8.230 nan 0.000 0.432 171 L N -0.381 120.863 121.223 0.034 0.000 2.042 171 L HA -0.245 4.095 4.340 0.001 0.000 0.210 171 L C 2.599 179.460 176.870 -0.015 0.000 1.076 171 L CA 1.442 56.291 54.840 0.014 0.000 0.749 171 L CB -0.398 41.671 42.059 0.017 0.000 0.893 171 L HN 0.303 nan 8.230 nan 0.000 0.432 172 E N -0.014 120.174 120.200 -0.020 0.000 2.077 172 E HA -0.229 4.121 4.350 0.001 0.000 0.193 172 E C 2.168 178.699 176.600 -0.115 0.000 0.989 172 E CA 1.159 57.537 56.400 -0.035 0.000 0.800 172 E CB -0.068 29.628 29.700 -0.006 0.000 0.746 172 E HN 0.453 nan 8.360 nan 0.000 0.452 173 I N 0.853 121.278 120.570 -0.243 0.000 2.423 173 I HA -0.266 3.904 4.170 0.001 0.000 0.254 173 I C 2.204 178.029 176.117 -0.486 0.000 1.151 173 I CA 0.869 61.780 61.300 -0.649 0.000 1.421 173 I CB -0.968 36.630 38.000 -0.669 0.000 1.079 173 I HN 0.283 nan 8.210 nan 0.000 0.431 174 C N 0.345 119.538 119.300 -0.177 0.000 2.668 174 C HA -0.048 4.412 4.460 0.001 0.000 0.283 174 C C 2.801 177.756 174.990 -0.058 0.000 1.317 174 C CA 0.104 59.089 59.018 -0.054 0.000 1.696 174 C CB -0.675 27.097 27.740 0.053 0.000 2.138 174 C HN 0.492 nan 8.230 nan 0.000 0.520 175 E N 1.069 121.247 120.200 -0.036 0.000 2.147 175 E HA -0.251 4.099 4.350 0.001 0.000 0.199 175 E C 1.452 178.032 176.600 -0.033 0.000 1.005 175 E CA 1.214 57.602 56.400 -0.021 0.000 0.810 175 E CB -0.079 29.614 29.700 -0.011 0.000 0.736 175 E HN 0.561 nan 8.360 nan 0.000 0.460 176 K N -0.142 120.223 120.400 -0.057 0.000 2.505 176 K HA 0.010 4.330 4.320 0.001 0.000 0.192 176 K C 0.619 177.167 176.600 -0.087 0.000 1.025 176 K CA 0.248 56.510 56.287 -0.042 0.000 1.086 176 K CB 0.428 32.942 32.500 0.024 0.000 0.840 176 K HN 0.003 nan 8.250 nan 0.000 0.514 177 E N -0.554 119.562 120.200 -0.140 0.000 2.801 177 E HA 0.053 4.404 4.350 0.001 0.000 0.212 177 E C -0.031 176.568 176.600 -0.001 0.000 0.963 177 E CA 0.023 56.319 56.400 -0.172 0.000 1.247 177 E CB 1.401 30.720 29.700 -0.635 0.000 1.076 177 E HN 0.334 nan 8.360 nan 0.000 0.504 178 G N 1.764 110.573 108.800 0.015 0.000 2.338 178 G HA2 -0.260 3.700 3.960 0.001 0.000 0.296 178 G HA3 -0.260 3.700 3.960 0.001 0.000 0.296 178 G C 0.100 175.060 174.900 0.100 0.000 1.040 178 G CA 0.685 45.816 45.100 0.052 0.000 1.004 178 G HN 0.101 nan 8.290 nan 0.000 0.509 179 V N 0.073 120.061 119.914 0.123 0.000 2.555 179 V HA 0.505 4.626 4.120 0.001 0.000 0.302 179 V C 0.392 176.541 176.094 0.091 0.000 1.038 179 V CA -0.805 61.589 62.300 0.156 0.000 0.887 179 V CB 2.040 34.045 31.823 0.304 0.000 0.991 179 V HN 0.337 nan 8.190 nan 0.000 0.434 180 K N 5.255 125.694 120.400 0.065 0.000 2.357 180 K HA 0.513 4.834 4.320 0.001 0.000 0.251 180 K C -0.965 175.651 176.600 0.028 0.000 1.069 180 K CA -0.341 55.969 56.287 0.039 0.000 0.994 180 K CB 0.712 33.229 32.500 0.028 0.000 1.411 180 K HN 0.495 nan 8.250 nan 0.000 0.450 181 I N 0.642 121.229 120.570 0.028 0.000 2.532 181 I HA 0.126 4.297 4.170 0.001 0.000 0.292 181 I C 1.170 177.288 176.117 0.002 0.000 1.014 181 I CA -0.565 60.741 61.300 0.010 0.000 1.340 181 I CB 0.842 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 -0.111 114.437 114.554 -0.011 0.000 2.810 182 T HA 0.274 4.625 4.350 0.001 0.000 0.277 182 T C 0.889 175.581 174.700 -0.014 0.000 0.973 182 T CA -0.553 61.541 62.100 -0.011 0.000 0.949 182 T CB 0.966 69.824 68.868 -0.016 0.000 1.075 182 T HN 0.567 nan 8.240 nan 0.000 0.537 183 E N 0.556 120.750 120.200 -0.010 0.000 2.072 183 E HA -0.115 4.236 4.350 0.001 0.000 0.191 183 E C 1.802 178.389 176.600 -0.021 0.000 0.985 183 E CA 1.223 57.617 56.400 -0.010 0.000 0.801 183 E CB -0.442 29.256 29.700 -0.004 0.000 0.750 183 E HN 0.640 nan 8.360 nan 0.000 0.452 184 D N -0.095 120.289 120.400 -0.027 0.000 2.106 184 D HA -0.154 4.486 4.640 0.001 0.000 0.191 184 D C 1.884 178.128 176.300 -0.093 0.000 0.997 184 D CA 1.670 55.642 54.000 -0.046 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 -0.410 108.333 108.800 -0.095 0.000 2.534 185 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 185 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 185 G C 1.435 176.277 174.900 -0.098 0.000 1.128 185 G CA 0.101 45.123 45.100 -0.131 0.000 0.784 185 G HN 0.118 nan 8.290 nan 0.000 0.542 186 L N 0.508 121.698 121.223 -0.055 0.000 2.034 186 L HA 0.164 4.505 4.340 0.001 0.000 0.203 186 L C 2.621 179.474 176.870 -0.028 0.000 1.074 186 L CA 1.309 56.131 54.840 -0.030 0.000 0.748 186 L CB -0.715 41.338 42.059 -0.010 0.000 0.905 186 L HN 0.101 nan 8.230 nan 0.000 0.439 187 E N -0.222 119.965 120.200 -0.021 0.000 2.114 187 E HA -0.261 4.090 4.350 0.001 0.000 0.199 187 E C 2.066 178.675 176.600 0.015 0.000 1.008 187 E CA 1.531 57.934 56.400 0.005 0.000 0.810 187 E CB -0.236 29.471 29.700 0.012 0.000 0.739 187 E HN 0.530 nan 8.360 nan 0.000 0.456 188 A N 1.005 123.783 122.820 -0.071 0.000 1.930 188 A HA -0.073 4.247 4.320 0.001 0.000 0.217 188 A C 2.233 179.774 177.584 -0.072 0.000 1.175 188 A CA 0.609 52.554 52.037 -0.154 0.000 0.627 188 A CB -0.602 18.038 19.000 -0.599 0.000 0.815 188 A HN 0.224 nan 8.150 nan 0.000 0.443 189 L N -0.857 120.318 121.223 -0.081 0.000 2.642 189 L HA -0.016 4.324 4.340 0.001 0.000 0.236 189 L C 1.702 178.577 176.870 0.008 0.000 1.169 189 L CA 0.612 55.431 54.840 -0.036 0.000 0.851 189 L CB -0.090 41.949 42.059 -0.035 0.000 0.968 189 L HN 0.459 nan 8.230 nan 0.000 0.453 190 I N -3.472 117.122 120.570 0.040 0.000 3.971 190 I HA -0.146 4.025 4.170 0.001 0.000 0.303 190 I C 1.810 177.970 176.117 0.072 0.000 1.233 190 I CA 0.017 61.332 61.300 0.025 0.000 1.346 190 I CB 0.187 38.186 38.000 -0.002 0.000 1.273 190 I HN 0.045 nan 8.210 nan 0.000 0.448 191 Y N 1.843 122.148 120.300 0.009 0.000 2.069 191 Y HA -0.374 4.176 4.550 0.001 0.000 0.278 191 Y C 2.388 178.310 175.900 0.036 0.000 1.175 191 Y CA 2.091 60.215 58.100 0.040 0.000 1.134 191 Y CB -0.049 38.480 38.460 0.115 0.000 0.965 191 Y HN 0.021 nan 8.280 nan 0.000 0.498 192 I N 0.283 121.022 120.570 0.282 0.000 2.087 192 I HA -0.395 3.776 4.170 0.001 0.000 0.240 192 I C 2.798 178.946 176.117 0.051 0.000 1.054 192 I CA 2.129 63.523 61.300 0.157 0.000 1.311 192 I CB -1.917 36.157 38.000 0.124 0.000 1.024 192 I HN 0.447 nan 8.210 nan 0.000 0.402 193 S N 0.547 116.259 115.700 0.021 0.000 2.419 193 S HA -0.099 4.372 4.470 0.001 0.000 0.235 193 S C 1.937 176.514 174.600 -0.038 0.000 1.019 193 S CA 1.086 59.275 58.200 -0.018 0.000 0.982 193 S CB -1.043 62.119 63.200 -0.063 0.000 0.789 193 S HN 0.740 nan 8.310 nan 0.000 0.490 194 G N 1.076 109.843 108.800 -0.055 0.000 2.180 194 G HA2 0.032 3.993 3.960 0.001 0.000 0.263 194 G HA3 0.032 3.993 3.960 0.001 0.000 0.263 194 G C 1.081 175.941 174.900 -0.066 0.000 0.989 194 G CA 0.542 45.603 45.100 -0.066 0.000 0.692 194 G HN 1.956 nan 8.290 nan 0.000 0.526 195 G N -0.870 107.874 108.800 -0.093 0.000 2.212 195 G HA2 0.061 4.021 3.960 0.001 0.000 0.255 195 G HA3 0.061 4.021 3.960 0.001 0.000 0.255 195 G C -0.272 174.559 174.900 -0.115 0.000 1.062 195 G CA 0.867 45.892 45.100 -0.125 0.000 0.815 195 G HN 1.631 nan 8.290 nan 0.000 0.497 196 D N -1.096 119.243 120.400 -0.101 0.000 2.542 196 D HA 0.482 5.122 4.640 0.001 0.000 0.252 196 D C 0.954 177.260 176.300 0.010 0.000 1.222 196 D CA -0.992 52.996 54.000 -0.021 0.000 0.895 196 D CB 0.613 41.420 40.800 0.012 0.000 1.207 196 D HN -0.030 nan 8.370 nan 0.000 0.558 197 F N 2.489 122.457 119.950 0.030 0.000 2.075 197 F HA -0.103 4.425 4.527 0.001 0.000 0.297 197 F C 2.623 178.445 175.800 0.036 0.000 1.113 197 F CA 1.036 59.056 58.000 0.034 0.000 1.218 197 F CB 0.156 39.179 39.000 0.038 0.000 0.984 197 F HN 0.369 nan 8.300 nan 0.000 0.472 198 R N 0.786 121.446 120.500 0.266 0.000 2.133 198 R HA -0.294 4.046 4.340 0.001 0.000 0.245 198 R C 2.249 178.624 176.300 0.126 0.000 1.137 198 R CA 2.356 58.552 56.100 0.160 0.000 0.947 198 R CB -0.380 29.987 30.300 0.112 0.000 0.865 198 R HN 0.159 nan 8.270 nan 0.000 0.437 199 K N -0.684 119.775 120.400 0.099 0.000 2.009 199 K HA -0.175 4.145 4.320 0.001 0.000 0.210 199 K C 1.979 178.618 176.600 0.065 0.000 1.049 199 K CA 1.665 57.991 56.287 0.065 0.000 0.929 199 K CB -0.237 32.289 32.500 0.043 0.000 0.714 199 K HN 0.321 nan 8.250 nan 0.000 0.440 200 A N 1.561 124.427 122.820 0.077 0.000 1.851 200 A HA -0.182 4.138 4.320 0.001 0.000 0.216 200 A C 2.057 179.706 177.584 0.108 0.000 1.195 200 A CA 1.702 53.782 52.037 0.073 0.000 0.622 200 A CB -0.695 18.331 19.000 0.043 0.000 0.831 200 A HN 0.285 nan 8.150 nan 0.000 0.444 201 I N 0.485 121.169 120.570 0.190 0.000 2.091 201 I HA -0.277 3.894 4.170 0.001 0.000 0.239 201 I C 2.180 178.349 176.117 0.087 0.000 1.061 201 I CA 1.706 63.113 61.300 0.179 0.000 1.317 201 I CB -1.912 36.212 38.000 0.207 0.000 1.031 201 I HN 0.347 nan 8.210 nan 0.000 0.401 202 N N 1.046 119.790 118.700 0.073 0.000 2.091 202 N HA -0.198 4.542 4.740 0.001 0.000 0.193 202 N C 1.852 177.334 175.510 -0.047 0.000 1.021 202 N CA 1.954 55.012 53.050 0.013 0.000 0.862 202 N CB -0.248 38.258 38.487 0.032 0.000 1.018 202 N HN 0.464 nan 8.380 nan 0.000 0.429 203 A N 1.232 124.038 122.820 -0.023 0.000 1.835 203 A HA -0.122 4.198 4.320 0.001 0.000 0.215 203 A C 2.301 179.820 177.584 -0.110 0.000 1.199 203 A CA 1.355 53.364 52.037 -0.047 0.000 0.615 203 A CB -1.110 17.881 19.000 -0.016 0.000 0.838 203 A HN 0.266 nan 8.150 nan 0.000 0.444 204 L N 0.034 121.200 121.223 -0.095 0.000 1.991 204 L HA -0.336 4.004 4.340 0.001 0.000 0.221 204 L C 2.640 179.251 176.870 -0.432 0.000 1.079 204 L CA 3.196 57.944 54.840 -0.154 0.000 0.778 204 L CB -1.036 41.015 42.059 -0.014 0.000 0.893 204 L HN 0.648 nan 8.230 nan 0.000 0.437 205 Q N -0.452 118.991 119.800 -0.595 0.000 2.082 205 Q HA -0.200 4.141 4.340 0.001 0.000 0.211 205 Q C 2.067 177.679 176.000 -0.647 0.000 1.002 205 Q CA 2.711 57.880 55.803 -1.058 0.000 0.868 205 Q CB -1.238 27.108 28.738 -0.653 0.000 0.931 205 Q HN 0.579 nan 8.270 nan 0.000 0.414 206 G N -0.647 107.946 108.800 -0.345 0.000 2.422 206 G HA2 -0.103 3.857 3.960 0.001 0.000 0.218 206 G HA3 -0.103 3.857 3.960 0.001 0.000 0.218 206 G C 1.414 176.204 174.900 -0.184 0.000 1.140 206 G CA 0.739 45.712 45.100 -0.212 0.000 0.775 206 G HN 0.583 nan 8.290 nan 0.000 0.545 207 A N 0.614 123.315 122.820 -0.199 0.000 2.072 207 A HA 0.559 4.879 4.320 0.001 0.000 0.216 207 A C 2.630 180.121 177.584 -0.154 0.000 1.156 207 A CA 1.521 53.474 52.037 -0.140 0.000 0.701 207 A CB -0.308 18.624 19.000 -0.112 0.000 0.816 207 A HN 0.557 nan 8.150 nan 0.000 0.458 208 A N 0.030 122.686 122.820 -0.274 0.000 1.968 208 A HA 0.280 4.600 4.320 0.001 0.000 0.217 208 A C 2.395 179.903 177.584 -0.126 0.000 1.169 208 A CA 1.526 53.429 52.037 -0.224 0.000 0.638 208 A CB -0.807 17.883 19.000 -0.518 0.000 0.812 208 A HN 0.941 nan 8.150 nan 0.000 0.446 209 A N 0.028 122.746 122.820 -0.171 0.000 1.978 209 A HA 0.048 4.368 4.320 0.001 0.000 0.220 209 A C 1.375 178.935 177.584 -0.040 0.000 1.170 209 A CA 1.092 53.078 52.037 -0.084 0.000 0.636 209 A CB -0.526 18.416 19.000 -0.097 0.000 0.810 209 A HN 0.451 nan 8.150 nan 0.000 0.448 210 I N -0.994 119.547 120.570 -0.048 0.000 3.264 210 I HA 0.214 4.385 4.170 0.001 0.000 0.227 210 I C 1.318 177.429 176.117 -0.010 0.000 1.290 210 I CA 0.203 61.488 61.300 -0.025 0.000 0.734 210 I CB -1.190 36.794 38.000 -0.027 0.000 1.745 210 I HN 0.151 nan 8.210 nan 0.000 0.908 211 G N 1.248 110.045 108.800 -0.005 0.000 2.621 211 G HA2 0.296 4.256 3.960 0.001 0.000 0.306 211 G HA3 0.296 4.256 3.960 0.001 0.000 0.306 211 G C 0.259 175.162 174.900 0.005 0.000 0.893 211 G CA 0.027 45.129 45.100 0.003 0.000 1.486 211 G HN 0.664 nan 8.290 nan 0.000 0.477 212 E N -0.063 120.145 120.200 0.013 0.000 3.180 212 E HA -0.281 4.069 4.350 0.001 0.000 0.321 212 E C 0.924 177.531 176.600 0.012 0.000 1.452 212 E CA 0.903 57.314 56.400 0.018 0.000 1.710 212 E CB -1.337 28.372 29.700 0.016 0.000 1.867 212 E HN 0.723 nan 8.360 nan 0.000 0.513 213 V N 2.231 122.151 119.914 0.010 0.000 2.726 213 V HA -0.025 4.096 4.120 0.001 0.000 0.304 213 V C 0.381 176.472 176.094 -0.004 0.000 1.115 213 V CA 0.729 63.032 62.300 0.006 0.000 1.264 213 V CB 0.273 32.098 31.823 0.003 0.000 0.867 213 V HN 0.313 nan 8.190 nan 0.000 0.498 214 V N 7.624 127.533 119.914 -0.008 0.000 2.288 214 V HA 0.276 4.396 4.120 0.001 0.000 0.266 214 V C 0.265 176.336 176.094 -0.038 0.000 1.048 214 V CA -0.547 61.738 62.300 -0.026 0.000 0.842 214 V CB 1.011 32.818 31.823 -0.026 0.000 1.064 214 V HN 0.965 nan 8.190 nan 0.000 0.472 215 D N 3.497 123.872 120.400 -0.041 0.000 2.377 215 D HA 0.400 5.040 4.640 0.001 0.000 0.245 215 D C 1.277 177.515 176.300 -0.103 0.000 1.196 215 D CA 0.394 54.364 54.000 -0.049 0.000 0.962 215 D CB 1.996 42.782 40.800 -0.025 0.000 1.127 215 D HN 0.410 nan 8.370 nan 0.000 0.471 216 A N 1.732 124.477 122.820 -0.124 0.000 1.883 216 A HA -0.209 4.111 4.320 0.001 0.000 0.217 216 A C 1.709 179.073 177.584 -0.367 0.000 1.186 216 A CA 1.832 53.706 52.037 -0.272 0.000 0.624 216 A CB -0.508 18.394 19.000 -0.164 0.000 0.822 216 A HN 0.687 nan 8.150 nan 0.000 0.444 217 D N -0.395 119.961 120.400 -0.073 0.000 2.078 217 D HA -0.171 4.469 4.640 0.001 0.000 0.193 217 D C 2.321 178.656 176.300 0.058 0.000 0.990 217 D CA 2.512 56.575 54.000 0.104 0.000 0.827 217 D CB -0.955 39.923 40.800 0.130 0.000 0.975 217 D HN 0.612 nan 8.370 nan 0.000 0.451 218 T N 0.090 114.647 114.554 0.005 0.000 2.760 218 T HA -0.178 4.172 4.350 0.001 0.000 0.269 218 T C 2.056 176.748 174.700 -0.013 0.000 1.047 218 T CA 0.802 62.906 62.100 0.007 0.000 1.139 218 T CB -0.271 68.588 68.868 -0.016 0.000 0.855 218 T HN 0.010 nan 8.240 nan 0.000 0.471 219 I N 0.164 120.676 120.570 -0.097 0.000 2.286 219 I HA -0.012 4.159 4.170 0.001 0.000 0.245 219 I C 2.350 178.443 176.117 -0.041 0.000 1.104 219 I CA 1.152 62.378 61.300 -0.123 0.000 1.397 219 I CB -1.215 36.648 38.000 -0.229 0.000 1.072 219 I HN 0.368 nan 8.210 nan 0.000 0.417 220 Y N 0.698 120.997 120.300 -0.002 0.000 2.274 220 Y HA -0.261 4.290 4.550 0.001 0.000 0.290 220 Y C 2.846 178.729 175.900 -0.027 0.000 1.145 220 Y CA 0.832 58.893 58.100 -0.065 0.000 1.203 220 Y CB -0.092 38.306 38.460 -0.105 0.000 0.984 220 Y HN 0.277 nan 8.280 nan 0.000 0.533 221 Q N -0.068 119.905 119.800 0.288 0.000 2.096 221 Q HA -0.144 4.197 4.340 0.001 0.000 0.197 221 Q C 2.004 178.105 176.000 0.169 0.000 0.964 221 Q CA 0.942 56.946 55.803 0.335 0.000 0.838 221 Q CB 0.087 28.981 28.738 0.259 0.000 0.906 221 Q HN 0.347 nan 8.270 nan 0.000 0.444 222 I N 0.762 121.389 120.570 0.094 0.000 2.361 222 I HA -0.186 3.984 4.170 0.001 0.000 0.251 222 I C 2.259 178.402 176.117 0.043 0.000 1.133 222 I CA 1.690 63.018 61.300 0.046 0.000 1.413 222 I CB -1.269 36.733 38.000 0.002 0.000 1.073 222 I HN 0.368 nan 8.210 nan 0.000 0.424 223 T N -1.537 113.049 114.554 0.053 0.000 3.060 223 T HA 0.482 4.832 4.350 0.001 0.000 0.249 223 T C 0.903 175.628 174.700 0.040 0.000 1.079 223 T CA 0.293 62.420 62.100 0.046 0.000 1.013 223 T CB -0.084 68.818 68.868 0.058 0.000 0.975 223 T HN 0.434 nan 8.240 nan 0.000 0.518 224 A N 0.800 123.648 122.820 0.046 0.000 1.977 224 A HA 0.200 4.520 4.320 0.001 0.000 0.256 224 A C 0.525 178.072 177.584 -0.062 0.000 1.365 224 A CA 0.620 52.672 52.037 0.026 0.000 0.721 224 A CB -2.310 16.720 19.000 0.049 0.000 1.192 224 A HN 1.913 nan 8.150 nan 0.000 0.289 225 T N -1.143 113.260 114.554 -0.251 0.000 4.128 225 T HA 0.754 5.104 4.350 0.001 0.000 0.376 225 T C -0.195 174.067 174.700 -0.730 0.000 1.109 225 T CA 0.629 62.532 62.100 -0.329 0.000 1.087 225 T CB 0.361 69.175 68.868 -0.090 0.000 1.190 225 T HN 2.328 nan 8.240 nan 0.000 0.473 226 A N 4.069 126.438 122.820 -0.752 0.000 2.561 226 A HA 0.451 4.772 4.320 0.001 0.000 0.234 226 A C 0.855 177.979 177.584 -0.766 0.000 1.055 226 A CA -0.068 51.496 52.037 -0.788 0.000 0.756 226 A CB -0.128 18.692 19.000 -0.299 0.000 0.986 226 A HN 0.981 nan 8.150 nan 0.000 0.505 227 R N 2.557 122.599 120.500 -0.764 0.000 2.494 227 R HA 0.020 4.360 4.340 0.001 0.000 0.291 227 R C -1.710 174.284 176.300 -0.510 0.000 0.953 227 R CA -0.525 55.065 56.100 -0.849 0.000 1.098 227 R CB 0.167 30.226 30.300 -0.402 0.000 0.911 227 R HN 0.514 nan 8.270 nan 0.000 0.407 228 P HA -0.148 nan 4.420 nan 0.000 0.221 228 P C 0.231 177.454 177.300 -0.128 0.000 1.145 228 P CA 1.081 64.046 63.100 -0.225 0.000 0.795 228 P CB 0.328 31.924 31.700 -0.172 0.000 0.775 229 E N -0.275 119.829 120.200 -0.161 0.000 2.150 229 E HA -0.161 4.189 4.350 0.001 0.000 0.193 229 E C 1.846 178.412 176.600 -0.056 0.000 0.985 229 E CA 1.050 57.403 56.400 -0.079 0.000 0.814 229 E CB -0.487 29.173 29.700 -0.067 0.000 0.752 229 E HN 0.415 nan 8.360 nan 0.000 0.466 230 E N -0.323 119.832 120.200 -0.075 0.000 2.072 230 E HA -0.117 4.233 4.350 0.001 0.000 0.190 230 E C 1.871 178.460 176.600 -0.020 0.000 0.982 230 E CA 0.777 57.155 56.400 -0.035 0.000 0.803 230 E CB 0.007 29.695 29.700 -0.020 0.000 0.755 230 E HN 0.191 nan 8.360 nan 0.000 0.453 231 M N 0.642 120.223 119.600 -0.032 0.000 2.065 231 M HA -0.127 4.354 4.480 0.001 0.000 0.259 231 M C 2.644 178.953 176.300 0.015 0.000 1.071 231 M CA 1.939 57.238 55.300 -0.001 0.000 1.109 231 M CB -1.686 30.913 32.600 -0.001 0.000 1.313 231 M HN 0.190 nan 8.290 nan 0.000 0.408 232 T N -2.324 112.235 114.554 0.008 0.000 3.163 232 T HA -0.078 4.273 4.350 0.001 0.000 0.260 232 T C 1.504 176.211 174.700 0.012 0.000 1.156 232 T CA 1.181 63.291 62.100 0.015 0.000 1.072 232 T CB -0.165 68.711 68.868 0.013 0.000 0.937 232 T HN 0.528 nan 8.240 nan 0.000 0.528 233 E N 0.570 120.774 120.200 0.006 0.000 2.045 233 E HA -0.003 4.348 4.350 0.001 0.000 0.190 233 E C 2.089 178.696 176.600 0.012 0.000 0.968 233 E CA 0.601 57.004 56.400 0.006 0.000 0.813 233 E CB -0.205 29.495 29.700 -0.000 0.000 0.780 233 E HN 0.426 nan 8.360 nan 0.000 0.455 234 L N 1.404 122.636 121.223 0.015 0.000 1.990 234 L HA -0.202 4.139 4.340 0.001 0.000 0.213 234 L C 2.182 179.074 176.870 0.036 0.000 1.072 234 L CA 1.890 56.743 54.840 0.022 0.000 0.755 234 L CB -0.495 41.581 42.059 0.029 0.000 0.889 234 L HN 0.260 nan 8.230 nan 0.000 0.432 235 I N -0.739 119.861 120.570 0.049 0.000 2.286 235 I HA -0.299 3.872 4.170 0.001 0.000 0.248 235 I C 2.681 178.820 176.117 0.037 0.000 1.115 235 I CA 1.651 62.987 61.300 0.060 0.000 1.392 235 I CB -0.349 37.693 38.000 0.071 0.000 1.065 235 I HN 0.472 nan 8.210 nan 0.000 0.418 236 Q N 0.345 120.161 119.800 0.027 0.000 2.020 236 Q HA -0.170 4.170 4.340 0.001 0.000 0.198 236 Q C 2.219 178.230 176.000 0.019 0.000 0.974 236 Q CA 2.399 58.214 55.803 0.020 0.000 0.829 236 Q CB -0.033 28.714 28.738 0.015 0.000 0.894 236 Q HN 0.573 nan 8.270 nan 0.000 0.433 237 T N -1.022 113.542 114.554 0.017 0.000 2.977 237 T HA -0.063 4.287 4.350 0.001 0.000 0.271 237 T C 1.666 176.381 174.700 0.025 0.000 1.105 237 T CA 0.872 62.981 62.100 0.015 0.000 1.116 237 T CB -0.259 68.612 68.868 0.005 0.000 0.878 237 T HN 0.322 nan 8.240 nan 0.000 0.509 238 A N 1.697 124.536 122.820 0.032 0.000 1.855 238 A HA 0.260 4.580 4.320 0.001 0.000 0.213 238 A C 2.296 179.907 177.584 0.046 0.000 1.195 238 A CA 0.762 52.830 52.037 0.052 0.000 0.610 238 A CB -0.823 18.210 19.000 0.054 0.000 0.837 238 A HN 0.461 nan 8.150 nan 0.000 0.444 239 L N -0.385 120.854 121.223 0.027 0.000 2.131 239 L HA -0.186 4.154 4.340 0.001 0.000 0.210 239 L C 2.495 179.377 176.870 0.020 0.000 1.092 239 L CA 1.362 56.212 54.840 0.017 0.000 0.759 239 L CB -0.308 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 -0.543 119.871 120.400 0.023 0.000 2.148 240 K HA -0.065 4.255 4.320 0.001 0.000 0.204 240 K C 1.435 178.052 176.600 0.028 0.000 1.050 240 K CA 1.118 57.419 56.287 0.022 0.000 0.942 240 K CB -0.015 32.497 32.500 0.019 0.000 0.724 240 K HN 0.486 nan 8.250 nan 0.000 0.446 241 G N 0.584 109.410 108.800 0.042 0.000 2.318 241 G HA2 -0.140 3.821 3.960 0.001 0.000 0.172 241 G HA3 -0.140 3.821 3.960 0.001 0.000 0.172 241 G C -0.462 174.486 174.900 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 1.511 120.253 118.700 0.071 0.000 3.050 242 N HA 0.322 5.062 4.740 0.001 0.000 0.289 242 N C 0.824 176.389 175.510 0.092 0.000 1.209 242 N CA -0.418 52.673 53.050 0.070 0.000 1.154 242 N CB 0.083 38.588 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 -0.196 4.331 4.527 0.001 0.000 0.297 243 F C 1.928 177.731 175.800 0.006 0.000 1.123 243 F CA 1.539 59.539 58.000 0.001 0.000 1.199 243 F CB 0.054 39.052 39.000 -0.003 0.000 0.972 243 F HN 0.186 nan 8.300 nan 0.000 0.474 244 M N 0.476 120.001 119.600 -0.125 0.000 2.144 244 M HA -0.229 4.251 4.480 0.001 0.000 0.260 244 M C 2.174 178.344 176.300 -0.216 0.000 1.067 244 M CA 1.548 56.706 55.300 -0.236 0.000 1.095 244 M CB -1.335 31.252 32.600 -0.021 0.000 1.365 244 M HN 0.374 nan 8.290 nan 0.000 0.406 245 E N -0.321 119.806 120.200 -0.122 0.000 2.051 245 E HA -0.143 4.207 4.350 0.001 0.000 0.192 245 E C 2.009 178.536 176.600 -0.121 0.000 0.991 245 E CA 1.336 57.681 56.400 -0.090 0.000 0.799 245 E CB 0.028 29.703 29.700 -0.041 0.000 0.748 245 E HN 0.492 nan 8.360 nan 0.000 0.449 246 A N 1.513 124.245 122.820 -0.145 0.000 1.908 246 A HA -0.224 4.097 4.320 0.001 0.000 0.218 246 A C 2.117 179.595 177.584 -0.177 0.000 1.181 246 A CA 1.505 53.467 52.037 -0.124 0.000 0.627 246 A CB -0.518 18.434 19.000 -0.080 0.000 0.818 246 A HN 0.102 nan 8.150 nan 0.000 0.445 247 R N -0.527 119.758 120.500 -0.359 0.000 2.073 247 R HA -0.150 4.190 4.340 0.001 0.000 0.234 247 R C 2.096 178.291 176.300 -0.174 0.000 1.134 247 R CA 1.565 57.466 56.100 -0.332 0.000 0.952 247 R CB -0.297 29.660 30.300 -0.572 0.000 0.850 247 R HN 0.585 nan 8.270 nan 0.000 0.433 248 E N 0.693 120.797 120.200 -0.159 0.000 2.049 248 E HA -0.239 4.112 4.350 0.001 0.000 0.198 248 E C 2.124 178.688 176.600 -0.061 0.000 1.007 248 E CA 1.447 57.792 56.400 -0.091 0.000 0.809 248 E CB -0.234 29.420 29.700 -0.077 0.000 0.749 248 E HN 0.378 nan 8.360 nan 0.000 0.450 249 L N 0.328 121.517 121.223 -0.056 0.000 1.970 249 L HA -0.236 4.104 4.340 0.001 0.000 0.212 249 L C 2.764 179.628 176.870 -0.010 0.000 1.071 249 L CA 0.951 55.775 54.840 -0.026 0.000 0.751 249 L CB -0.653 41.395 42.059 -0.018 0.000 0.889 249 L HN 0.215 nan 8.230 nan 0.000 0.432 250 L N 0.213 121.428 121.223 -0.013 0.000 2.081 250 L HA -0.259 4.082 4.340 0.001 0.000 0.212 250 L C 1.780 178.657 176.870 0.011 0.000 1.080 250 L CA 1.931 56.778 54.840 0.012 0.000 0.754 250 L CB -0.693 41.376 42.059 0.016 0.000 0.893 250 L HN 0.195 nan 8.230 nan 0.000 0.433 251 D N -0.894 119.499 120.400 -0.011 0.000 2.088 251 D HA -0.166 4.475 4.640 0.001 0.000 0.196 251 D C 2.276 178.573 176.300 -0.005 0.000 0.983 251 D CA 1.405 55.400 54.000 -0.009 0.000 0.846 251 D CB -0.121 40.664 40.800 -0.024 0.000 0.992 251 D HN 0.150 nan 8.370 nan 0.000 0.448 252 R N 0.099 120.590 120.500 -0.016 0.000 2.159 252 R HA -0.204 4.136 4.340 0.001 0.000 0.252 252 R C 2.376 178.667 176.300 -0.015 0.000 1.144 252 R CA 0.982 57.069 56.100 -0.023 0.000 0.961 252 R CB -0.740 29.544 30.300 -0.026 0.000 0.877 252 R HN 0.311 nan 8.270 nan 0.000 0.444 253 L N 0.110 121.347 121.223 0.023 0.000 2.046 253 L HA -0.179 4.161 4.340 0.001 0.000 0.208 253 L C 2.335 179.280 176.870 0.126 0.000 1.077 253 L CA 1.479 56.374 54.840 0.092 0.000 0.747 253 L CB -0.168 41.949 42.059 0.097 0.000 0.896 253 L HN 0.361 nan 8.230 nan 0.000 0.432 254 M N -1.539 118.106 119.600 0.074 0.000 2.492 254 M HA -0.098 4.382 4.480 0.001 0.000 0.262 254 M C 1.787 178.118 176.300 0.052 0.000 1.090 254 M CA 0.661 56.006 55.300 0.076 0.000 1.110 254 M CB 0.204 32.835 32.600 0.050 0.000 1.407 254 M HN 0.123 nan 8.290 nan 0.000 0.470 255 V N -1.093 118.829 119.914 0.014 0.000 2.685 255 V HA -0.098 4.023 4.120 0.001 0.000 0.244 255 V C 1.953 178.012 176.094 -0.058 0.000 1.054 255 V CA 1.060 63.352 62.300 -0.014 0.000 1.076 255 V CB -0.615 31.192 31.823 -0.026 0.000 0.725 255 V HN 0.419 nan 8.190 nan 0.000 0.467 256 E N -0.001 120.120 120.200 -0.132 0.000 2.070 256 E HA -0.252 4.098 4.350 0.001 0.000 0.197 256 E C 1.940 178.290 176.600 -0.417 0.000 1.004 256 E CA 2.346 58.539 56.400 -0.345 0.000 0.805 256 E CB -0.109 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 -1.999 118.306 120.300 0.008 0.000 2.535 257 Y HA 0.313 4.864 4.550 0.001 0.000 0.266 257 Y C 1.237 177.145 175.900 0.014 0.000 1.088 257 Y CA 0.152 58.261 58.100 0.015 0.000 1.285 257 Y CB 1.195 39.667 38.460 0.020 0.000 1.166 257 Y HN 0.126 nan 8.280 nan 0.000 0.525 258 G N 1.409 110.299 108.800 0.150 0.000 2.303 258 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 258 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 258 G C -0.283 174.668 174.900 0.084 0.000 1.106 258 G CA -0.266 44.885 45.100 0.085 0.000 0.900 258 G HN 0.149 nan 8.290 nan 0.000 0.495 259 M N 1.138 120.794 119.600 0.094 0.000 2.255 259 M HA 0.493 4.974 4.480 0.001 0.000 0.336 259 M C 1.434 177.761 176.300 0.045 0.000 1.135 259 M CA 0.071 55.410 55.300 0.066 0.000 1.145 259 M CB 1.064 33.702 32.600 0.063 0.000 1.473 259 M HN 0.639 nan 8.290 nan 0.000 0.462 260 S N 0.974 116.694 115.700 0.033 0.000 2.641 260 S HA 0.359 4.829 4.470 0.001 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 0.645 63.856 63.200 0.018 0.000 0.990 260 S HN 0.843 nan 8.310 nan 0.000 0.572 261 G N -0.165 108.642 108.800 0.012 0.000 2.394 261 G HA2 -0.054 3.906 3.960 0.001 0.000 0.215 261 G HA3 -0.054 3.906 3.960 0.001 0.000 0.215 261 G C 1.185 176.085 174.900 -0.001 0.000 1.165 261 G CA 0.504 45.608 45.100 0.007 0.000 0.784 261 G HN 0.828 nan 8.290 nan 0.000 0.535 262 E N 0.807 121.006 120.200 -0.002 0.000 2.058 262 E HA -0.139 4.211 4.350 0.001 0.000 0.194 262 E C 2.045 178.647 176.600 0.003 0.000 0.997 262 E CA 1.151 57.548 56.400 -0.005 0.000 0.801 262 E CB -0.129 29.570 29.700 -0.001 0.000 0.746 262 E HN 0.268 nan 8.360 nan 0.000 0.450 263 D N 0.758 121.165 120.400 0.012 0.000 2.104 263 D HA -0.156 4.485 4.640 0.001 0.000 0.194 263 D C 1.992 178.303 176.300 0.019 0.000 0.994 263 D CA 0.835 54.846 54.000 0.018 0.000 0.830 263 D CB -0.084 40.729 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 0.019 0.000 2.252 264 I HA -0.167 4.003 4.170 0.001 0.000 0.245 264 I C 2.561 178.689 176.117 0.018 0.000 1.102 264 I CA 0.642 61.955 61.300 0.022 0.000 1.385 264 I CB -0.736 37.282 38.000 0.029 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 -0.205 3.916 4.120 0.001 0.000 0.252 265 V C 2.614 178.718 176.094 0.018 0.000 1.067 265 V CA 1.621 63.901 62.300 -0.033 0.000 1.081 265 V CB -0.338 31.437 31.823 -0.080 0.000 0.686 265 V HN 0.430 nan 8.190 nan 0.000 0.468 266 A N -0.483 122.358 122.820 0.035 0.000 1.845 266 A HA -0.277 4.043 4.320 0.001 0.000 0.215 266 A C 2.058 179.724 177.584 0.137 0.000 1.195 266 A CA 2.014 54.104 52.037 0.088 0.000 0.616 266 A CB -0.573 18.463 19.000 0.061 0.000 0.832 266 A HN 0.656 nan 8.150 nan 0.000 0.443 267 Q N -0.356 119.491 119.800 0.079 0.000 2.124 267 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 267 Q C 2.168 178.217 176.000 0.082 0.000 0.977 267 Q CA 1.272 57.114 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 0.652 nan 8.270 nan 0.000 0.429 268 L N 0.160 121.437 121.223 0.089 0.000 1.990 268 L HA -0.241 4.099 4.340 0.001 0.000 0.213 268 L C 2.391 179.355 176.870 0.156 0.000 1.072 268 L CA 1.649 56.556 54.840 0.111 0.000 0.755 268 L CB -0.520 41.587 42.059 0.081 0.000 0.889 268 L HN 0.209 nan 8.230 nan 0.000 0.432 269 F N 0.476 120.422 119.950 -0.007 0.000 2.025 269 F HA -0.368 4.159 4.527 0.001 0.000 0.297 269 F C 2.883 178.685 175.800 0.004 0.000 1.132 269 F CA 1.800 59.797 58.000 -0.004 0.000 1.191 269 F CB -0.133 38.855 39.000 -0.019 0.000 0.963 269 F HN -0.127 nan 8.300 nan 0.000 0.481 270 R N 0.296 120.743 120.500 -0.088 0.000 2.133 270 R HA -0.232 4.108 4.340 0.001 0.000 0.245 270 R C 2.010 178.209 176.300 -0.168 0.000 1.137 270 R CA 2.199 58.175 56.100 -0.207 0.000 0.947 270 R CB -0.326 29.929 30.300 -0.075 0.000 0.865 270 R HN 0.296 nan 8.270 nan 0.000 0.437 271 E N -0.181 119.985 120.200 -0.056 0.000 2.435 271 E HA -0.059 4.291 4.350 0.001 0.000 0.195 271 E C 1.705 178.291 176.600 -0.024 0.000 1.029 271 E CA 0.397 56.784 56.400 -0.022 0.000 0.865 271 E CB 0.188 29.903 29.700 0.025 0.000 0.833 271 E HN 0.406 nan 8.360 nan 0.000 0.510 272 I N 0.230 120.781 120.570 -0.033 0.000 2.500 272 I HA -0.100 4.070 4.170 0.001 0.000 0.252 272 I C 2.239 178.310 176.117 -0.077 0.000 1.142 272 I CA 0.592 61.889 61.300 -0.005 0.000 1.451 272 I CB -0.591 37.457 38.000 0.080 0.000 1.093 272 I HN 0.060 nan 8.210 nan 0.000 0.430 273 I N 0.619 121.067 120.570 -0.204 0.000 2.193 273 I HA -0.207 3.964 4.170 0.001 0.000 0.240 273 I C 2.142 178.177 176.117 -0.137 0.000 1.084 273 I CA 1.174 62.337 61.300 -0.228 0.000 1.365 273 I CB -0.114 37.640 38.000 -0.409 0.000 1.064 273 I HN 0.036 nan 8.210 nan 0.000 0.410 274 S N 0.684 116.309 115.700 -0.126 0.000 2.607 274 S HA 0.152 4.623 4.470 0.001 0.000 0.224 274 S C 0.789 175.366 174.600 -0.040 0.000 0.969 274 S CA 0.173 58.326 58.200 -0.078 0.000 0.927 274 S CB -0.175 62.979 63.200 -0.076 0.000 0.772 274 S HN 0.177 nan 8.310 nan 0.000 0.533 275 M N 2.589 122.169 119.600 -0.035 0.000 2.252 275 M HA 0.100 4.580 4.480 0.001 0.000 0.329 275 M C -2.178 174.113 176.300 -0.016 0.000 1.101 275 M CA -1.315 53.976 55.300 -0.015 0.000 1.117 275 M CB -0.649 31.947 32.600 -0.007 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 -0.539 176.758 177.300 -0.005 0.000 1.854 276 P CA -0.131 62.964 63.100 -0.007 0.000 0.985 276 P CB -0.204 31.494 31.700 -0.003 0.000 1.711 277 I N -0.353 120.214 120.570 -0.005 0.000 2.822 277 I HA 0.315 4.485 4.170 0.001 0.000 0.312 277 I C 0.172 176.287 176.117 -0.004 0.000 1.011 277 I CA -1.558 59.741 61.300 -0.002 0.000 1.105 277 I CB 1.301 39.302 38.000 0.001 0.000 1.291 277 I HN -0.176 nan 8.210 nan 0.000 0.474 278 K N 3.224 123.623 120.400 -0.002 0.000 2.527 278 K HA -0.045 4.276 4.320 0.001 0.000 0.278 278 K C 0.032 176.631 176.600 -0.002 0.000 0.981 278 K CA 0.176 56.461 56.287 -0.002 0.000 1.009 278 K CB 0.132 32.631 32.500 -0.001 0.000 0.895 278 K HN 0.483 nan 8.250 nan 0.000 0.493 279 D N 0.858 121.257 120.400 -0.003 0.000 2.263 279 D HA -0.140 4.500 4.640 0.001 0.000 0.208 279 D C 1.817 178.117 176.300 0.001 0.000 0.971 279 D CA 1.123 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 -0.502 115.197 115.700 -0.000 0.000 2.368 280 S HA -0.078 4.393 4.470 0.001 0.000 0.224 280 S C 1.792 176.391 174.600 -0.001 0.000 1.029 280 S CA 0.641 58.841 58.200 -0.001 0.000 0.988 280 S CB -0.109 63.090 63.200 -0.002 0.000 0.838 280 S HN 0.332 nan 8.310 nan 0.000 0.462 281 L N 0.795 122.017 121.223 -0.000 0.000 2.168 281 L HA 0.283 4.623 4.340 0.001 0.000 0.203 281 L C 2.411 179.283 176.870 0.004 0.000 1.078 281 L CA 1.165 56.004 54.840 -0.001 0.000 0.780 281 L CB -0.523 41.535 42.059 -0.001 0.000 0.939 281 L HN 0.206 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 0.001 0.000 0.208 282 K C 1.823 178.443 176.600 0.033 0.000 1.047 282 K CA 2.000 58.299 56.287 0.019 0.000 0.927 282 K CB -0.126 32.379 32.500 0.009 0.000 0.716 282 K HN 0.304 nan 8.250 nan 0.000 0.450 283 V N 1.285 121.211 119.914 0.021 0.000 2.237 283 V HA -0.304 3.816 4.120 0.001 0.000 0.245 283 V C 2.311 178.414 176.094 0.015 0.000 1.046 283 V CA 1.929 64.242 62.300 0.023 0.000 1.007 283 V CB -0.580 31.249 31.823 0.011 0.000 0.638 283 V HN 0.452 nan 8.190 nan 0.000 0.445 284 Q N -0.713 119.084 119.800 -0.005 0.000 2.118 284 Q HA -0.296 4.044 4.340 0.001 0.000 0.211 284 Q C 2.228 178.205 176.000 -0.037 0.000 0.998 284 Q CA 1.970 57.752 55.803 -0.036 0.000 0.872 284 Q CB -0.426 28.286 28.738 -0.045 0.000 0.925 284 Q HN 0.439 nan 8.270 nan 0.000 0.414 285 L N -0.043 121.187 121.223 0.011 0.000 1.976 285 L HA -0.182 4.158 4.340 0.001 0.000 0.209 285 L C 2.248 179.221 176.870 0.170 0.000 1.071 285 L CA 1.542 56.433 54.840 0.084 0.000 0.746 285 L CB -0.521 41.601 42.059 0.105 0.000 0.890 285 L HN 0.184 nan 8.230 nan 0.000 0.432 286 I N -0.676 119.979 120.570 0.143 0.000 2.226 286 I HA -0.312 3.858 4.170 0.001 0.000 0.245 286 I C 2.213 178.382 176.117 0.087 0.000 1.100 286 I CA 1.258 62.659 61.300 0.169 0.000 1.374 286 I CB -0.260 37.872 38.000 0.221 0.000 1.057 286 I HN 0.327 nan 8.210 nan 0.000 0.413 287 D N 1.011 121.437 120.400 0.045 0.000 2.127 287 D HA -0.240 4.400 4.640 0.001 0.000 0.190 287 D C 2.180 178.480 176.300 -0.001 0.000 1.000 287 D CA 1.689 55.692 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 0.192 nan 8.370 nan 0.000 0.446 288 K N -0.460 119.927 120.400 -0.022 0.000 2.063 288 K HA -0.154 4.167 4.320 0.001 0.000 0.208 288 K C 2.094 178.770 176.600 0.127 0.000 1.048 288 K CA 0.672 56.948 56.287 -0.018 0.000 0.928 288 K CB -0.279 32.073 32.500 -0.247 0.000 0.713 288 K HN 0.106 nan 8.250 nan 0.000 0.442 289 L N 0.943 122.236 121.223 0.118 0.000 2.079 289 L HA -0.104 4.237 4.340 0.001 0.000 0.210 289 L C 2.135 178.932 176.870 -0.121 0.000 1.081 289 L CA 1.888 56.626 54.840 -0.171 0.000 0.752 289 L CB -0.980 41.020 42.059 -0.098 0.000 0.896 289 L HN 0.249 nan 8.230 nan 0.000 0.433 290 G N -1.328 107.437 108.800 -0.059 0.000 2.421 290 G HA2 -0.337 3.624 3.960 0.001 0.000 0.216 290 G HA3 -0.337 3.624 3.960 0.001 0.000 0.216 290 G C 1.477 176.382 174.900 0.009 0.000 1.171 290 G CA 0.824 45.885 45.100 -0.065 0.000 0.775 290 G HN 0.506 nan 8.290 nan 0.000 0.543 291 E N -0.185 120.047 120.200 0.053 0.000 2.023 291 E HA -0.139 4.212 4.350 0.001 0.000 0.196 291 E C 2.665 179.362 176.600 0.162 0.000 1.003 291 E CA 1.527 58.011 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 0.163 nan 8.360 nan 0.000 0.449 292 V N 1.332 121.310 119.914 0.107 0.000 2.282 292 V HA -0.301 3.819 4.120 0.001 0.000 0.249 292 V C 2.175 178.278 176.094 0.015 0.000 1.057 292 V CA 2.345 64.681 62.300 0.059 0.000 1.032 292 V CB -0.711 31.087 31.823 -0.041 0.000 0.645 292 V HN 0.479 nan 8.190 nan 0.000 0.447 293 D N -0.928 119.462 120.400 -0.017 0.000 2.149 293 D HA -0.237 4.404 4.640 0.001 0.000 0.198 293 D C 1.899 178.247 176.300 0.080 0.000 0.990 293 D CA 1.255 55.248 54.000 -0.011 0.000 0.839 293 D CB -0.173 40.590 40.800 -0.062 0.000 0.948 293 D HN 0.371 nan 8.370 nan 0.000 0.460 294 F N 1.724 121.646 119.950 -0.046 0.000 2.060 294 F HA -0.060 4.467 4.527 0.001 0.000 0.295 294 F C 2.182 177.974 175.800 -0.013 0.000 1.120 294 F CA 1.405 59.388 58.000 -0.028 0.000 1.205 294 F CB -0.517 38.472 39.000 -0.018 0.000 0.986 294 F HN -0.135 nan 8.300 nan 0.000 0.470 295 R N 0.469 120.890 120.500 -0.132 0.000 2.159 295 R HA -0.256 4.085 4.340 0.001 0.000 0.249 295 R C 2.236 178.414 176.300 -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 28.636 30.300 -0.053 0.000 0.876 295 R HN 0.361 nan 8.270 nan 0.000 0.440 296 L N 0.726 121.886 121.223 -0.105 0.000 1.989 296 L HA -0.198 4.142 4.340 0.001 0.000 0.211 296 L C 2.801 179.613 176.870 -0.097 0.000 1.071 296 L CA 2.373 57.166 54.840 -0.079 0.000 0.749 296 L CB -0.959 41.076 42.059 -0.040 0.000 0.890 296 L HN 0.394 nan 8.230 nan 0.000 0.431 297 T N -3.839 110.661 114.554 -0.090 0.000 2.881 297 T HA -0.167 4.184 4.350 0.001 0.000 0.270 297 T C 1.684 176.312 174.700 -0.120 0.000 1.068 297 T CA 1.006 63.069 62.100 -0.062 0.000 1.131 297 T CB -0.321 68.562 68.868 0.025 0.000 0.871 297 T HN 0.225 nan 8.240 nan 0.000 0.479 298 E N 1.311 121.348 120.200 -0.272 0.000 2.338 298 E HA 0.101 4.452 4.350 0.001 0.000 0.197 298 E C 1.839 178.345 176.600 -0.156 0.000 1.007 298 E CA 0.881 57.118 56.400 -0.272 0.000 0.849 298 E CB -0.353 29.058 29.700 -0.481 0.000 0.774 298 E HN 0.802 nan 8.360 nan 0.000 0.506 299 G N 0.153 108.875 108.800 -0.129 0.000 2.175 299 G HA2 -0.180 3.780 3.960 0.001 0.000 0.182 299 G HA3 -0.180 3.780 3.960 0.001 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 -0.162 122.604 122.820 -0.091 0.000 2.433 300 A HA 0.494 4.815 4.320 0.001 0.000 0.250 300 A C 0.609 178.169 177.584 -0.040 0.000 1.113 300 A CA 0.762 52.759 52.037 -0.066 0.000 0.794 300 A CB 0.040 18.994 19.000 -0.076 0.000 1.067 300 A HN 0.759 nan 8.150 nan 0.000 0.510 301 N N -0.367 118.318 118.700 -0.024 0.000 2.405 301 N HA 0.068 4.808 4.740 0.001 0.000 0.260 301 N C 0.987 176.497 175.510 0.000 0.000 1.152 301 N CA 0.126 53.170 53.050 -0.010 0.000 0.948 301 N CB 0.352 38.837 38.487 -0.003 0.000 1.111 301 N HN 0.795 nan 8.380 nan 0.000 0.485 302 E N 3.077 123.277 120.200 0.000 0.000 2.110 302 E HA -0.387 3.963 4.350 0.001 0.000 0.225 302 E C 1.775 178.390 176.600 0.024 0.000 1.063 302 E CA 1.823 58.228 56.400 0.009 0.000 0.906 302 E CB 0.070 29.775 29.700 0.008 0.000 0.795 302 E HN 0.594 nan 8.360 nan 0.000 0.479 303 R N -0.054 120.461 120.500 0.025 0.000 2.091 303 R HA -0.163 4.177 4.340 0.001 0.000 0.238 303 R C 2.424 178.755 176.300 0.052 0.000 1.136 303 R CA 1.927 58.049 56.100 0.037 0.000 0.959 303 R CB -0.256 30.061 30.300 0.029 0.000 0.856 303 R HN 0.322 nan 8.270 nan 0.000 0.437 304 I N 0.106 120.702 120.570 0.042 0.000 2.406 304 I HA -0.192 3.979 4.170 0.001 0.000 0.249 304 I C 2.288 178.439 176.117 0.058 0.000 1.122 304 I CA 0.650 61.979 61.300 0.047 0.000 1.431 304 I CB -0.337 37.678 38.000 0.025 0.000 1.087 304 I HN 0.135 nan 8.210 nan 0.000 0.424 305 Q N 0.528 120.358 119.800 0.051 0.000 2.119 305 Q HA -0.087 4.254 4.340 0.001 0.000 0.201 305 Q C 2.314 178.389 176.000 0.125 0.000 0.972 305 Q CA 1.309 57.153 55.803 0.069 0.000 0.847 305 Q CB -0.306 28.457 28.738 0.041 0.000 0.903 305 Q HN 0.355 nan 8.270 nan 0.000 0.433 306 L N 1.348 122.638 121.223 0.112 0.000 2.005 306 L HA -0.162 4.178 4.340 0.001 0.000 0.207 306 L C 1.731 178.731 176.870 0.216 0.000 1.072 306 L CA 1.853 56.784 54.840 0.151 0.000 0.744 306 L CB -1.003 41.114 42.059 0.096 0.000 0.895 306 L HN 0.125 nan 8.230 nan 0.000 0.433 307 D N -0.514 119.994 120.400 0.180 0.000 2.144 307 D HA -0.137 4.503 4.640 0.001 0.000 0.199 307 D C 2.154 178.636 176.300 0.304 0.000 0.984 307 D CA 1.384 55.537 54.000 0.254 0.000 0.834 307 D CB -0.146 40.793 40.800 0.232 0.000 0.955 307 D HN 0.334 nan 8.370 nan 0.000 0.465 308 A N -0.381 122.544 122.820 0.175 0.000 2.125 308 A HA -0.206 4.114 4.320 0.001 0.000 0.219 308 A C 1.983 179.630 177.584 0.106 0.000 1.156 308 A CA 0.999 53.074 52.037 0.063 0.000 0.671 308 A CB -0.741 18.264 19.000 0.007 0.000 0.794 308 A HN 0.379 nan 8.150 nan 0.000 0.459 309 Y N -0.267 120.114 120.300 0.136 0.000 2.448 309 Y HA 0.178 4.729 4.550 0.001 0.000 0.289 309 Y C 1.704 177.750 175.900 0.244 0.000 1.114 309 Y CA 0.837 59.084 58.100 0.244 0.000 1.235 309 Y CB -0.009 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 -0.521 120.854 121.223 0.253 0.000 2.156 310 L HA -0.072 4.269 4.340 0.001 0.000 0.208 310 L C 2.689 179.713 176.870 0.258 0.000 1.095 310 L CA 0.832 55.804 54.840 0.220 0.000 0.770 310 L CB -0.829 41.390 42.059 0.266 0.000 0.914 310 L HN 0.276 nan 8.230 nan 0.000 0.439 311 A N -0.239 122.701 122.820 0.200 0.000 1.851 311 A HA -0.277 4.043 4.320 0.001 0.000 0.216 311 A C 2.101 179.657 177.584 -0.046 0.000 1.195 311 A CA 1.568 53.544 52.037 -0.101 0.000 0.622 311 A CB -0.999 17.826 19.000 -0.292 0.000 0.831 311 A HN 0.305 nan 8.150 nan 0.000 0.444 312 Y N 0.270 120.502 120.300 -0.113 0.000 2.096 312 Y HA -0.265 4.285 4.550 0.001 0.000 0.278 312 Y C 2.262 178.059 175.900 -0.172 0.000 1.192 312 Y CA 1.806 59.815 58.100 -0.150 0.000 1.143 312 Y CB -0.683 37.652 38.460 -0.209 0.000 0.963 312 Y HN 0.246 nan 8.280 nan 0.000 0.505 313 L N -0.982 120.211 121.223 -0.052 0.000 2.141 313 L HA -0.162 4.178 4.340 0.001 0.000 0.209 313 L C 2.094 178.961 176.870 -0.005 0.000 1.094 313 L CA 1.511 56.304 54.840 -0.078 0.000 0.763 313 L CB -0.701 41.284 42.059 -0.124 0.000 0.908 313 L HN 0.162 nan 8.230 nan 0.000 0.437 314 S N -1.944 113.771 115.700 0.026 0.000 2.650 314 S HA -0.036 4.435 4.470 0.001 0.000 0.219 314 S C 1.705 176.311 174.600 0.010 0.000 0.960 314 S CA 0.563 58.786 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 0.417 114.976 114.554 0.007 0.000 3.009 315 T HA 0.222 4.572 4.350 0.001 0.000 0.258 315 T C 1.269 175.975 174.700 0.011 0.000 1.063 315 T CA 0.036 62.139 62.100 0.006 0.000 1.139 315 T CB -0.731 68.149 68.868 0.021 0.000 0.890 315 T HN 0.421 nan 8.240 nan 0.000 0.471 316 L N 1.306 122.536 121.223 0.012 0.000 2.747 316 L HA 0.431 4.771 4.340 0.001 0.000 0.248 316 L C 2.548 179.421 176.870 0.005 0.000 1.191 316 L CA -0.055 54.788 54.840 0.005 0.000 1.003 316 L CB -0.780 41.276 42.059 -0.005 0.000 1.235 316 L HN 0.299 nan 8.230 nan 0.000 0.426 317 A N 0.241 123.066 122.820 0.007 0.000 1.872 317 A HA -0.055 4.266 4.320 0.001 0.000 0.214 317 A C 1.916 179.504 177.584 0.006 0.000 1.187 317 A CA 1.183 53.225 52.037 0.009 0.000 0.614 317 A CB 0.032 19.039 19.000 0.012 0.000 0.826 317 A HN 0.217 nan 8.150 nan 0.000 0.442 318 K N -0.278 120.125 120.400 0.005 0.000 2.726 318 K HA 0.428 4.749 4.320 0.001 0.000 0.209 318 K C -0.166 176.436 176.600 0.003 0.000 1.082 318 K CA 0.688 56.978 56.287 0.004 0.000 1.081 318 K CB 0.372 32.874 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 0.001 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