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 3in1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLDVICIGAA IVDIPLQPVS KNIFDVDSYP LERIAXTTGG DAINEATIIS DATA SEQUENCE RLGHRTALXS RIGKDAAGQF ILDHCRKENI DIQSLKQDVS IDTSINVGLV DATA SEQUENCE TEDGERTFVT NRNGSLWKLN IDDVDFARFS QAKLLSLASI FNSPLLDGKA DATA SEQUENCE LTEIFTQAKA RQXIICADXI KPRLNETLDD IcEALSYVDY LFPNFAEAKL DATA SEQUENCE LTGKETLDEI ADCFLAcGVK TVVIKTGKDG CFIKRGDXTX KVPAVAGITA DATA SEQUENCE IDTIGAGDNF ASGFIAALLE GKNLRECARF ANATAAISVL SVGATTGVKN DATA SEQUENCE RKLVEQLLEE YE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.515 175.510 0.009 0.000 1.280 3 N CA 0.000 53.052 53.050 0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N 2.521 123.754 121.223 0.018 0.000 2.281 4 L HA 0.474 4.814 4.340 -0.001 0.000 0.285 4 L C 0.424 177.312 176.870 0.030 0.000 1.074 4 L CA 0.376 55.231 54.840 0.024 0.000 0.817 4 L CB 0.818 42.894 42.059 0.029 0.000 1.168 4 L HN -0.021 nan 8.230 nan 0.000 0.434 5 D N 3.111 123.535 120.400 0.040 0.000 2.338 5 D HA 0.137 4.777 4.640 -0.001 0.000 0.224 5 D C -0.194 176.119 176.300 0.022 0.000 0.967 5 D CA 0.872 54.900 54.000 0.046 0.000 0.896 5 D CB 0.647 41.509 40.800 0.102 0.000 1.028 5 D HN 0.291 nan 8.370 nan 0.000 0.493 6 V N 1.579 121.507 119.914 0.023 0.000 2.656 6 V HA 0.416 4.535 4.120 -0.001 0.000 0.307 6 V C -0.296 175.799 176.094 0.002 0.000 1.051 6 V CA -0.729 61.572 62.300 0.002 0.000 0.893 6 V CB 2.851 34.675 31.823 0.002 0.000 0.999 6 V HN -0.089 nan 8.190 nan 0.000 0.426 7 I N 3.548 124.106 120.570 -0.021 0.000 2.389 7 I HA 0.427 4.597 4.170 -0.001 0.000 0.288 7 I C -0.530 175.581 176.117 -0.009 0.000 0.999 7 I CA -0.251 61.043 61.300 -0.010 0.000 1.129 7 I CB 1.588 39.569 38.000 -0.033 0.000 1.288 7 I HN 0.654 nan 8.210 nan 0.000 0.444 8 C N 8.248 127.557 119.300 0.015 0.000 2.322 8 C HA 0.641 5.101 4.460 -0.001 0.000 0.324 8 C C -0.150 174.861 174.990 0.034 0.000 1.284 8 C CA -0.456 58.575 59.018 0.022 0.000 1.606 8 C CB -0.127 27.626 27.740 0.020 0.000 2.251 8 C HN 0.644 nan 8.230 nan 0.000 0.502 9 I N 5.997 126.593 120.570 0.043 0.000 2.378 9 I HA 0.752 4.921 4.170 -0.001 0.000 0.291 9 I C 0.647 176.780 176.117 0.027 0.000 0.992 9 I CA 0.266 61.592 61.300 0.044 0.000 1.154 9 I CB 1.560 39.601 38.000 0.068 0.000 1.315 9 I HN 0.941 nan 8.210 nan 0.000 0.448 10 G N 3.756 112.563 108.800 0.011 0.000 2.313 10 G HA2 0.525 4.484 3.960 -0.001 0.000 0.296 10 G HA3 0.525 4.484 3.960 -0.001 0.000 0.296 10 G C -1.874 173.019 174.900 -0.012 0.000 1.356 10 G CA -0.500 44.597 45.100 -0.005 0.000 0.833 10 G HN 0.739 nan 8.290 nan 0.000 0.552 11 A N -0.486 122.316 122.820 -0.029 0.000 2.362 11 A HA 0.806 5.126 4.320 -0.001 0.000 0.276 11 A C 0.686 178.261 177.584 -0.016 0.000 1.153 11 A CA 0.609 52.630 52.037 -0.027 0.000 0.813 11 A CB 0.384 19.351 19.000 -0.055 0.000 1.081 11 A HN 2.266 nan 8.150 nan 0.000 0.507 12 A N 2.758 125.579 122.820 0.002 0.000 2.289 12 A HA 0.660 4.979 4.320 -0.001 0.000 0.298 12 A C -0.048 177.546 177.584 0.016 0.000 1.208 12 A CA -0.324 51.720 52.037 0.011 0.000 0.845 12 A CB -0.187 18.829 19.000 0.027 0.000 1.125 12 A HN 1.618 nan 8.150 nan 0.000 0.517 13 I N -0.149 120.428 120.570 0.011 0.000 3.343 13 I HA 0.831 5.000 4.170 -0.001 0.000 0.315 13 I C -0.850 175.285 176.117 0.029 0.000 1.153 13 I CA -1.166 60.145 61.300 0.019 0.000 0.952 13 I CB 1.713 39.713 38.000 -0.000 0.000 1.287 13 I HN 0.259 nan 8.210 nan 0.000 0.472 14 V N 1.751 121.682 119.914 0.029 0.000 2.604 14 V HA 0.534 4.654 4.120 -0.001 0.000 0.305 14 V C -1.111 174.980 176.094 -0.005 0.000 1.043 14 V CA -0.395 61.917 62.300 0.020 0.000 0.888 14 V CB 1.564 33.391 31.823 0.008 0.000 0.995 14 V HN 0.751 nan 8.190 nan 0.000 0.429 15 D N 3.723 124.115 120.400 -0.013 0.000 2.228 15 D HA 0.608 5.247 4.640 -0.001 0.000 0.247 15 D C -0.584 175.701 176.300 -0.026 0.000 0.995 15 D CA -0.165 53.838 54.000 0.005 0.000 0.903 15 D CB 2.703 43.520 40.800 0.029 0.000 1.205 15 D HN 0.318 nan 8.370 nan 0.000 0.459 16 I N 2.938 123.507 120.570 -0.001 0.000 2.583 16 I HA 0.159 4.328 4.170 -0.001 0.000 0.276 16 I C -2.452 173.663 176.117 -0.004 0.000 1.089 16 I CA -1.771 59.511 61.300 -0.030 0.000 1.103 16 I CB 2.250 40.224 38.000 -0.043 0.000 1.209 16 I HN -0.077 nan 8.210 nan 0.000 0.484 17 P HA 0.260 nan 4.420 nan 0.000 0.281 17 P C -0.950 176.326 177.300 -0.039 0.000 1.252 17 P CA -0.153 62.943 63.100 -0.007 0.000 0.778 17 P CB 1.369 33.072 31.700 0.006 0.000 0.895 18 L N 3.712 124.895 121.223 -0.067 0.000 2.324 18 L HA 0.471 4.811 4.340 -0.001 0.000 0.274 18 L C 0.293 177.099 176.870 -0.107 0.000 1.012 18 L CA -0.130 54.656 54.840 -0.090 0.000 0.859 18 L CB 1.254 43.240 42.059 -0.121 0.000 1.224 18 L HN 0.410 nan 8.230 nan 0.000 0.429 19 Q N 5.033 124.787 119.800 -0.076 0.000 2.309 19 Q HA 0.584 4.924 4.340 -0.001 0.000 0.273 19 Q C -2.747 173.228 176.000 -0.041 0.000 1.040 19 Q CA -1.376 54.385 55.803 -0.070 0.000 0.834 19 Q CB 3.740 32.446 28.738 -0.054 0.000 1.345 19 Q HN 0.274 nan 8.270 nan 0.000 0.414 20 P HA 0.389 nan 4.420 nan 0.000 0.301 20 P C -1.131 176.129 177.300 -0.067 0.000 1.350 20 P CA -0.532 62.537 63.100 -0.052 0.000 0.941 20 P CB 1.743 33.428 31.700 -0.026 0.000 1.128 21 V N -0.554 119.275 119.914 -0.142 0.000 2.919 21 V HA 0.671 4.790 4.120 -0.001 0.000 0.316 21 V C 0.367 176.379 176.094 -0.136 0.000 1.077 21 V CA -0.973 61.171 62.300 -0.261 0.000 0.977 21 V CB 1.315 32.808 31.823 -0.551 0.000 1.039 21 V HN 0.696 nan 8.190 nan 0.000 0.441 22 S N 1.251 116.933 115.700 -0.031 0.000 2.572 22 S HA 0.171 4.641 4.470 -0.001 0.000 0.279 22 S C 1.018 175.602 174.600 -0.026 0.000 1.341 22 S CA 0.350 58.584 58.200 0.056 0.000 1.043 22 S CB 0.716 64.041 63.200 0.209 0.000 0.887 22 S HN 1.051 nan 8.310 nan 0.000 0.516 23 K N 2.809 123.204 120.400 -0.007 0.000 2.211 23 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 23 K C 0.037 176.643 176.600 0.011 0.000 1.050 23 K CA 0.950 57.228 56.287 -0.015 0.000 0.945 23 K CB -0.129 32.368 32.500 -0.004 0.000 0.732 23 K HN 0.619 nan 8.250 nan 0.000 0.451 24 N N 1.922 120.648 118.700 0.044 0.000 3.228 24 N HA 0.028 4.767 4.740 -0.001 0.000 0.289 24 N C 0.474 176.048 175.510 0.107 0.000 1.419 24 N CA -0.042 53.058 53.050 0.083 0.000 1.088 24 N CB 0.920 39.456 38.487 0.081 0.000 1.357 24 N HN 0.100 nan 8.380 nan 0.000 0.504 25 I N 0.249 120.839 120.570 0.034 0.000 2.181 25 I HA -0.272 3.898 4.170 -0.001 0.000 0.247 25 I C 1.145 177.223 176.117 -0.064 0.000 1.081 25 I CA 1.757 63.006 61.300 -0.085 0.000 1.340 25 I CB -0.100 37.683 38.000 -0.362 0.000 1.036 25 I HN 0.255 nan 8.210 nan 0.000 0.417 26 F N -0.181 119.836 119.950 0.111 0.000 2.804 26 F HA -0.022 4.505 4.527 -0.001 0.000 0.303 26 F C 2.123 177.965 175.800 0.069 0.000 1.154 26 F CA 0.341 58.397 58.000 0.093 0.000 1.401 26 F CB -0.584 38.446 39.000 0.050 0.000 1.106 26 F HN 0.115 nan 8.300 nan 0.000 0.568 27 D N 0.432 120.941 120.400 0.183 0.000 2.144 27 D HA -0.095 4.545 4.640 -0.001 0.000 0.199 27 D C 0.901 177.228 176.300 0.045 0.000 0.984 27 D CA 1.210 55.273 54.000 0.105 0.000 0.834 27 D CB 0.321 41.168 40.800 0.079 0.000 0.955 27 D HN 0.175 nan 8.370 nan 0.000 0.465 28 V N -2.017 117.893 119.914 -0.006 0.000 3.166 28 V HA 0.323 4.443 4.120 -0.001 0.000 0.317 28 V C 0.747 176.793 176.094 -0.080 0.000 1.136 28 V CA -0.720 61.514 62.300 -0.110 0.000 1.035 28 V CB 1.719 33.359 31.823 -0.305 0.000 1.110 28 V HN -0.317 nan 8.190 nan 0.000 0.450 29 D N -0.028 120.312 120.400 -0.100 0.000 2.240 29 D HA 0.211 4.850 4.640 -0.001 0.000 0.206 29 D C 0.488 176.752 176.300 -0.060 0.000 0.963 29 D CA 1.091 55.066 54.000 -0.042 0.000 0.863 29 D CB 0.443 41.226 40.800 -0.028 0.000 0.973 29 D HN 0.709 nan 8.370 nan 0.000 0.501 30 S N -1.432 114.168 115.700 -0.167 0.000 2.556 30 S HA 0.424 4.894 4.470 -0.001 0.000 0.271 30 S C -1.580 172.845 174.600 -0.291 0.000 1.135 30 S CA -0.661 57.471 58.200 -0.113 0.000 0.858 30 S CB 1.367 64.533 63.200 -0.057 0.000 1.114 30 S HN 0.013 nan 8.310 nan 0.000 0.468 31 Y N 2.352 122.619 120.300 -0.055 0.000 2.555 31 Y HA 0.375 4.924 4.550 -0.001 0.000 0.326 31 Y C -2.155 173.720 175.900 -0.041 0.000 0.984 31 Y CA -1.872 56.197 58.100 -0.052 0.000 1.298 31 Y CB 1.089 39.507 38.460 -0.069 0.000 1.094 31 Y HN 0.355 nan 8.280 nan 0.000 0.500 32 P HA 0.159 nan 4.420 nan 0.000 0.274 32 P C -0.600 176.726 177.300 0.044 0.000 1.470 32 P CA -0.167 62.954 63.100 0.034 0.000 1.001 32 P CB 0.764 32.465 31.700 0.001 0.000 1.332 33 L N 2.222 123.473 121.223 0.048 0.000 2.466 33 L HA 0.175 4.515 4.340 -0.001 0.000 0.257 33 L C 2.116 178.996 176.870 0.016 0.000 1.189 33 L CA 0.185 55.044 54.840 0.032 0.000 0.813 33 L CB -0.193 41.877 42.059 0.018 0.000 1.118 33 L HN 0.392 nan 8.230 nan 0.000 0.471 34 E N 0.468 120.675 120.200 0.011 0.000 2.153 34 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 34 E C 0.285 176.888 176.600 0.005 0.000 0.988 34 E CA 0.808 57.213 56.400 0.008 0.000 0.811 34 E CB 0.391 30.095 29.700 0.007 0.000 0.746 34 E HN 0.405 nan 8.360 nan 0.000 0.466 35 R N -0.553 119.948 120.500 0.002 0.000 2.644 35 R HA 0.318 4.657 4.340 -0.001 0.000 0.257 35 R C -1.973 174.321 176.300 -0.010 0.000 1.082 35 R CA -0.468 55.631 56.100 -0.002 0.000 0.927 35 R CB 0.896 31.197 30.300 0.002 0.000 1.258 35 R HN -0.036 nan 8.270 nan 0.000 0.459 36 I N 3.269 123.829 120.570 -0.016 0.000 2.468 36 I HA 0.677 4.847 4.170 -0.001 0.000 0.285 36 I C -0.460 175.630 176.117 -0.045 0.000 1.039 36 I CA -0.536 60.746 61.300 -0.031 0.000 1.074 36 I CB 1.807 39.790 38.000 -0.029 0.000 1.228 36 I HN 0.834 nan 8.210 nan 0.000 0.436 40 T N 0.357 114.994 114.554 0.137 0.000 2.884 40 T HA 0.699 5.048 4.350 -0.001 0.000 0.298 40 T C 0.735 175.397 174.700 -0.063 0.000 0.998 40 T CA 0.108 62.190 62.100 -0.031 0.000 1.124 40 T CB 0.932 69.555 68.868 -0.409 0.000 0.931 40 T HN 1.373 nan 8.240 nan 0.000 0.531 41 G N -0.052 108.728 108.800 -0.034 0.000 3.022 41 G HA2 0.822 4.782 3.960 -0.001 0.000 0.284 41 G HA3 0.822 4.782 3.960 -0.001 0.000 0.284 41 G C -0.046 174.833 174.900 -0.033 0.000 1.375 41 G CA -0.620 44.460 45.100 -0.033 0.000 0.902 41 G HN 1.701 nan 8.290 nan 0.000 0.538 42 G N -1.016 107.760 108.800 -0.041 0.000 2.697 42 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 42 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 42 G C 0.146 175.029 174.900 -0.029 0.000 1.179 42 G CA 0.298 45.373 45.100 -0.042 0.000 0.765 42 G HN 0.555 nan 8.290 nan 0.000 0.649 43 D N 0.702 121.084 120.400 -0.030 0.000 2.104 43 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 43 D C 2.762 179.058 176.300 -0.006 0.000 0.994 43 D CA 2.011 56.001 54.000 -0.017 0.000 0.830 43 D CB -0.253 40.537 40.800 -0.017 0.000 0.959 43 D HN 0.868 nan 8.370 nan 0.000 0.452 44 A N 1.554 124.372 122.820 -0.004 0.000 1.883 44 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 44 A C 2.299 179.894 177.584 0.018 0.000 1.186 44 A CA 0.964 53.005 52.037 0.007 0.000 0.624 44 A CB -0.566 18.439 19.000 0.008 0.000 0.822 44 A HN 0.110 nan 8.150 nan 0.000 0.444 45 I N 0.594 121.174 120.570 0.017 0.000 2.179 45 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 45 I C 2.012 178.157 176.117 0.047 0.000 1.088 45 I CA 1.482 62.803 61.300 0.036 0.000 1.357 45 I CB -1.570 36.433 38.000 0.005 0.000 1.051 45 I HN 0.343 nan 8.210 nan 0.000 0.409 46 N N 0.970 119.683 118.700 0.021 0.000 2.069 46 N HA -0.211 4.529 4.740 -0.001 0.000 0.191 46 N C 1.777 177.307 175.510 0.032 0.000 1.031 46 N CA 1.376 54.442 53.050 0.027 0.000 0.852 46 N CB -0.372 38.120 38.487 0.009 0.000 1.018 46 N HN 0.462 nan 8.380 nan 0.000 0.423 47 E N 0.605 120.815 120.200 0.017 0.000 2.031 47 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 47 E C 1.988 178.600 176.600 0.021 0.000 0.994 47 E CA 1.119 57.523 56.400 0.008 0.000 0.800 47 E CB -0.133 29.563 29.700 -0.008 0.000 0.752 47 E HN 0.361 nan 8.360 nan 0.000 0.447 48 A N 0.742 123.580 122.820 0.031 0.000 1.940 48 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 48 A C 2.359 179.969 177.584 0.044 0.000 1.176 48 A CA 2.017 54.075 52.037 0.036 0.000 0.631 48 A CB -0.877 18.148 19.000 0.040 0.000 0.814 48 A HN 0.198 nan 8.150 nan 0.000 0.446 49 T N 0.322 114.919 114.554 0.071 0.000 2.737 49 T HA -0.085 4.265 4.350 -0.001 0.000 0.265 49 T C 1.793 176.524 174.700 0.052 0.000 1.038 49 T CA 1.452 63.601 62.100 0.082 0.000 1.144 49 T CB -0.245 68.735 68.868 0.186 0.000 0.866 49 T HN 0.320 nan 8.240 nan 0.000 0.434 50 I N 0.943 121.542 120.570 0.048 0.000 2.286 50 I HA -0.017 4.153 4.170 -0.001 0.000 0.245 50 I C 2.364 178.509 176.117 0.047 0.000 1.104 50 I CA 1.021 62.344 61.300 0.038 0.000 1.397 50 I CB -1.153 36.862 38.000 0.024 0.000 1.072 50 I HN 0.276 nan 8.210 nan 0.000 0.417 51 I N 0.547 121.143 120.570 0.044 0.000 2.208 51 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 51 I C 2.593 178.766 176.117 0.094 0.000 1.097 51 I CA 1.211 62.549 61.300 0.063 0.000 1.363 51 I CB -0.285 37.736 38.000 0.035 0.000 1.051 51 I HN 0.150 nan 8.210 nan 0.000 0.413 52 S N 0.442 116.176 115.700 0.057 0.000 2.356 52 S HA -0.152 4.318 4.470 -0.001 0.000 0.223 52 S C 2.026 176.643 174.600 0.029 0.000 1.032 52 S CA 1.217 59.439 58.200 0.037 0.000 1.005 52 S CB -0.258 62.946 63.200 0.005 0.000 0.867 52 S HN 0.388 nan 8.310 nan 0.000 0.449 53 R N 0.692 121.210 120.500 0.030 0.000 2.148 53 R HA 0.086 4.426 4.340 -0.001 0.000 0.227 53 R C 1.816 178.146 176.300 0.050 0.000 1.103 53 R CA 0.776 56.891 56.100 0.025 0.000 0.983 53 R CB -0.367 29.946 30.300 0.023 0.000 0.874 53 R HN 0.363 nan 8.270 nan 0.000 0.451 54 L N -0.636 120.645 121.223 0.096 0.000 2.552 54 L HA 0.066 4.405 4.340 -0.001 0.000 0.227 54 L C 1.172 178.122 176.870 0.132 0.000 1.146 54 L CA 0.730 55.666 54.840 0.161 0.000 0.858 54 L CB 0.120 42.325 42.059 0.243 0.000 0.969 54 L HN 0.525 nan 8.230 nan 0.000 0.451 55 G N -1.108 107.717 108.800 0.041 0.000 2.192 55 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.193 55 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.193 55 G C -0.184 174.502 174.900 -0.357 0.000 0.999 55 G CA -0.599 44.412 45.100 -0.148 0.000 0.659 55 G HN 0.455 nan 8.290 nan 0.000 0.503 56 H N 0.019 119.079 119.070 -0.017 0.000 2.551 56 H HA 0.601 5.157 4.556 -0.001 0.000 0.321 56 H C 0.453 175.771 175.328 -0.017 0.000 1.028 56 H CA -0.599 55.436 56.048 -0.022 0.000 1.215 56 H CB 1.113 30.858 29.762 -0.028 0.000 1.414 56 H HN 0.385 nan 8.280 nan 0.000 0.480 57 R N 2.670 123.195 120.500 0.042 0.000 2.502 57 R HA 0.126 4.466 4.340 -0.001 0.000 0.292 57 R C -0.809 175.515 176.300 0.041 0.000 0.998 57 R CA 0.487 56.602 56.100 0.024 0.000 1.056 57 R CB 0.127 30.430 30.300 0.004 0.000 0.939 57 R HN 0.632 nan 8.270 nan 0.000 0.411 58 T N 2.819 117.391 114.554 0.029 0.000 2.916 58 T HA 0.732 5.081 4.350 -0.001 0.000 0.292 58 T C -1.185 173.527 174.700 0.021 0.000 1.055 58 T CA -0.496 61.621 62.100 0.028 0.000 1.009 58 T CB 1.933 70.819 68.868 0.030 0.000 1.118 58 T HN 0.731 nan 8.240 nan 0.000 0.497 59 A N 1.741 124.576 122.820 0.024 0.000 2.371 59 A HA 0.829 5.148 4.320 -0.001 0.000 0.311 59 A C -1.067 176.534 177.584 0.029 0.000 1.068 59 A CA -0.574 51.479 52.037 0.026 0.000 0.744 59 A CB 1.112 20.133 19.000 0.035 0.000 1.239 59 A HN 0.686 nan 8.150 nan 0.000 0.435 63 R N 1.447 121.950 120.500 0.006 0.000 2.510 63 R HA 0.703 5.043 4.340 -0.001 0.000 0.287 63 R C -0.869 175.444 176.300 0.021 0.000 1.084 63 R CA -0.564 55.543 56.100 0.010 0.000 0.934 63 R CB 0.757 31.060 30.300 0.006 0.000 1.201 63 R HN 0.740 nan 8.270 nan 0.000 0.431 64 I N 0.154 120.739 120.570 0.026 0.000 3.264 64 I HA 0.809 4.979 4.170 -0.001 0.000 0.309 64 I C 0.291 176.428 176.117 0.034 0.000 1.099 64 I CA -1.392 59.929 61.300 0.034 0.000 0.989 64 I CB 1.761 39.785 38.000 0.040 0.000 1.250 64 I HN 0.590 nan 8.210 nan 0.000 0.478 65 G N 0.712 109.536 108.800 0.039 0.000 2.547 65 G HA2 0.284 4.244 3.960 -0.001 0.000 0.291 65 G HA3 0.284 4.244 3.960 -0.001 0.000 0.291 65 G C -0.333 174.587 174.900 0.034 0.000 1.211 65 G CA -0.550 44.571 45.100 0.035 0.000 0.950 65 G HN 0.524 nan 8.290 nan 0.000 0.504 66 K N 1.350 121.767 120.400 0.029 0.000 2.758 66 K HA 0.191 4.511 4.320 -0.001 0.000 0.250 66 K C -0.603 176.016 176.600 0.031 0.000 1.268 66 K CA -0.098 56.206 56.287 0.028 0.000 1.228 66 K CB -0.281 32.233 32.500 0.022 0.000 1.715 66 K HN 0.732 nan 8.250 nan 0.000 0.334 67 D N -2.283 118.140 120.400 0.038 0.000 2.781 67 D HA 0.298 4.938 4.640 -0.001 0.000 0.295 67 D C 0.778 177.108 176.300 0.051 0.000 1.143 67 D CA -0.704 53.319 54.000 0.039 0.000 1.076 67 D CB 0.110 40.930 40.800 0.035 0.000 1.444 67 D HN -0.122 nan 8.370 nan 0.000 0.567 68 A N -0.211 122.637 122.820 0.047 0.000 1.933 68 A HA 0.124 4.444 4.320 -0.001 0.000 0.218 68 A C 2.082 179.720 177.584 0.090 0.000 1.175 68 A CA 2.512 54.586 52.037 0.061 0.000 0.628 68 A CB -1.356 17.665 19.000 0.036 0.000 0.814 68 A HN 0.666 nan 8.150 nan 0.000 0.444 69 A N -0.559 122.302 122.820 0.068 0.000 1.897 69 A HA 0.198 4.518 4.320 -0.001 0.000 0.215 69 A C 2.401 180.071 177.584 0.143 0.000 1.181 69 A CA 1.725 53.816 52.037 0.090 0.000 0.620 69 A CB -1.315 17.713 19.000 0.046 0.000 0.821 69 A HN 0.695 nan 8.150 nan 0.000 0.443 70 G N -0.851 108.009 108.800 0.099 0.000 2.418 70 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 70 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 70 G C 1.616 176.576 174.900 0.099 0.000 1.158 70 G CA 1.342 46.495 45.100 0.089 0.000 0.771 70 G HN 0.519 nan 8.290 nan 0.000 0.545 71 Q N -0.166 119.698 119.800 0.106 0.000 2.084 71 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 71 Q C 2.068 178.144 176.000 0.128 0.000 0.978 71 Q CA 1.256 57.117 55.803 0.098 0.000 0.844 71 Q CB -0.627 28.167 28.738 0.094 0.000 0.898 71 Q HN 0.430 nan 8.270 nan 0.000 0.426 72 F N -0.104 119.865 119.950 0.031 0.000 2.171 72 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 72 F C 1.681 177.517 175.800 0.060 0.000 1.090 72 F CA 1.286 59.310 58.000 0.039 0.000 1.293 72 F CB -0.127 38.888 39.000 0.025 0.000 1.013 72 F HN 0.113 nan 8.300 nan 0.000 0.486 73 I N -0.234 120.416 120.570 0.133 0.000 2.179 73 I HA -0.333 3.836 4.170 -0.001 0.000 0.242 73 I C 2.340 178.471 176.117 0.024 0.000 1.088 73 I CA 1.320 62.658 61.300 0.064 0.000 1.357 73 I CB -0.612 37.444 38.000 0.093 0.000 1.051 73 I HN 0.134 nan 8.210 nan 0.000 0.409 74 L N 0.281 121.516 121.223 0.021 0.000 2.079 74 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 74 L C 2.148 178.996 176.870 -0.035 0.000 1.081 74 L CA 1.272 56.114 54.840 0.003 0.000 0.752 74 L CB -0.730 41.336 42.059 0.011 0.000 0.896 74 L HN 0.300 nan 8.230 nan 0.000 0.433 75 D N -1.304 119.054 120.400 -0.070 0.000 2.144 75 D HA -0.204 4.436 4.640 -0.001 0.000 0.200 75 D C 1.955 178.161 176.300 -0.157 0.000 0.978 75 D CA 1.327 55.260 54.000 -0.111 0.000 0.833 75 D CB -0.159 40.563 40.800 -0.130 0.000 0.961 75 D HN 0.449 nan 8.370 nan 0.000 0.470 76 H N 0.281 119.166 119.070 -0.309 0.000 2.321 76 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 76 H C 2.057 177.299 175.328 -0.143 0.000 1.087 76 H CA 1.849 57.729 56.048 -0.281 0.000 1.319 76 H CB -0.334 29.233 29.762 -0.324 0.000 1.379 76 H HN 0.037 nan 8.280 nan 0.000 0.501 77 C N 0.725 119.962 119.300 -0.105 0.000 2.425 77 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 77 C C 2.738 177.646 174.990 -0.138 0.000 1.280 77 C CA 1.066 60.017 59.018 -0.113 0.000 1.744 77 C CB -0.819 26.915 27.740 -0.009 0.000 1.989 77 C HN 0.612 nan 8.230 nan 0.000 0.491 78 R N 0.900 121.333 120.500 -0.111 0.000 2.092 78 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 78 R C 2.264 178.495 176.300 -0.115 0.000 1.119 78 R CA 1.202 57.247 56.100 -0.091 0.000 0.970 78 R CB -0.343 29.917 30.300 -0.067 0.000 0.864 78 R HN 0.577 nan 8.270 nan 0.000 0.440 79 K N 0.866 121.169 120.400 -0.162 0.000 2.217 79 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 79 K C 1.178 177.668 176.600 -0.182 0.000 1.051 79 K CA 1.070 57.261 56.287 -0.160 0.000 0.952 79 K CB 0.338 32.735 32.500 -0.172 0.000 0.736 79 K HN -0.002 nan 8.250 nan 0.000 0.453 80 E N 0.835 120.880 120.200 -0.259 0.000 2.479 80 E HA -0.006 4.343 4.350 -0.001 0.000 0.193 80 E C -0.213 176.312 176.600 -0.125 0.000 1.049 80 E CA 0.064 56.332 56.400 -0.219 0.000 0.870 80 E CB 0.186 29.691 29.700 -0.325 0.000 0.944 80 E HN 0.305 nan 8.360 nan 0.000 0.492 81 N N 0.498 119.134 118.700 -0.107 0.000 2.776 81 N HA -0.199 4.541 4.740 -0.001 0.000 0.249 81 N C -0.366 175.114 175.510 -0.049 0.000 1.111 81 N CA 0.534 53.544 53.050 -0.066 0.000 0.711 81 N CB -1.754 36.701 38.487 -0.053 0.000 1.065 81 N HN 0.274 nan 8.380 nan 0.000 0.556 82 I N 0.864 121.401 120.570 -0.056 0.000 2.474 82 I HA 0.032 4.202 4.170 -0.001 0.000 0.287 82 I C 1.053 177.160 176.117 -0.016 0.000 1.048 82 I CA -0.252 61.032 61.300 -0.027 0.000 1.383 82 I CB 0.712 38.701 38.000 -0.019 0.000 1.412 82 I HN -0.010 nan 8.210 nan 0.000 0.531 83 D N 7.563 127.961 120.400 -0.003 0.000 2.401 83 D HA 0.065 4.705 4.640 -0.001 0.000 0.254 83 D C 0.467 176.771 176.300 0.006 0.000 1.192 83 D CA 0.033 54.034 54.000 0.002 0.000 0.885 83 D CB 0.929 41.736 40.800 0.011 0.000 1.147 83 D HN 0.530 nan 8.370 nan 0.000 0.478 84 I N 0.818 121.389 120.570 0.003 0.000 3.856 84 I HA 0.152 4.321 4.170 -0.001 0.000 0.330 84 I C 1.501 177.622 176.117 0.006 0.000 1.546 84 I CA -0.644 60.660 61.300 0.006 0.000 1.132 84 I CB 0.336 38.337 38.000 0.002 0.000 1.157 84 I HN 0.286 nan 8.210 nan 0.000 0.440 85 Q N 1.501 121.306 119.800 0.008 0.000 2.124 85 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 85 Q C 1.336 177.338 176.000 0.004 0.000 0.977 85 Q CA 1.729 57.536 55.803 0.006 0.000 0.850 85 Q CB 0.230 28.973 28.738 0.009 0.000 0.901 85 Q HN 0.631 nan 8.270 nan 0.000 0.429 86 S N 0.008 115.712 115.700 0.007 0.000 2.582 86 S HA 0.210 4.680 4.470 -0.001 0.000 0.234 86 S C 0.033 174.633 174.600 -0.000 0.000 0.961 86 S CA -0.204 57.995 58.200 -0.000 0.000 0.953 86 S CB 0.359 63.562 63.200 0.005 0.000 0.800 86 S HN 0.259 nan 8.310 nan 0.000 0.471 87 L N 3.011 124.237 121.223 0.005 0.000 2.360 87 L HA 0.347 4.687 4.340 -0.001 0.000 0.265 87 L C -0.598 176.276 176.870 0.007 0.000 1.066 87 L CA -0.460 54.385 54.840 0.008 0.000 0.929 87 L CB 0.099 42.167 42.059 0.015 0.000 1.306 87 L HN -0.054 nan 8.230 nan 0.000 0.434 88 K N 2.914 123.315 120.400 0.002 0.000 2.126 88 K HA 0.329 4.648 4.320 -0.001 0.000 0.257 88 K C -0.553 176.052 176.600 0.010 0.000 1.007 88 K CA -0.341 55.948 56.287 0.003 0.000 0.928 88 K CB 1.222 33.719 32.500 -0.005 0.000 1.013 88 K HN 0.554 nan 8.250 nan 0.000 0.473 89 Q N 0.628 120.435 119.800 0.011 0.000 2.266 89 Q HA 0.263 4.603 4.340 -0.001 0.000 0.261 89 Q C -0.997 175.011 176.000 0.014 0.000 0.985 89 Q CA -0.617 55.196 55.803 0.017 0.000 0.873 89 Q CB 1.828 30.577 28.738 0.019 0.000 1.306 89 Q HN 0.361 nan 8.270 nan 0.000 0.447 90 D N 1.238 121.649 120.400 0.018 0.000 2.686 90 D HA 0.125 4.765 4.640 -0.001 0.000 0.249 90 D C 0.539 176.850 176.300 0.019 0.000 1.260 90 D CA -0.447 53.563 54.000 0.016 0.000 0.910 90 D CB 2.090 42.900 40.800 0.017 0.000 1.323 90 D HN 0.393 nan 8.370 nan 0.000 0.561 91 V N 2.012 121.935 119.914 0.016 0.000 2.913 91 V HA -0.089 4.031 4.120 -0.001 0.000 0.260 91 V C 1.764 177.868 176.094 0.016 0.000 1.098 91 V CA 1.695 64.005 62.300 0.016 0.000 1.121 91 V CB -0.944 30.887 31.823 0.014 0.000 0.714 91 V HN 0.525 nan 8.190 nan 0.000 0.487 92 S N 1.236 116.946 115.700 0.016 0.000 2.607 92 S HA 0.273 4.742 4.470 -0.001 0.000 0.224 92 S C 0.688 175.300 174.600 0.020 0.000 0.969 92 S CA 0.316 58.526 58.200 0.016 0.000 0.927 92 S CB -0.861 62.347 63.200 0.014 0.000 0.772 92 S HN 0.877 nan 8.310 nan 0.000 0.533 93 I N -2.720 117.865 120.570 0.024 0.000 3.074 93 I HA 0.656 4.825 4.170 -0.001 0.000 0.310 93 I C -1.815 174.322 176.117 0.033 0.000 1.153 93 I CA -1.168 60.150 61.300 0.031 0.000 0.993 93 I CB 1.923 39.947 38.000 0.040 0.000 1.237 93 I HN -0.251 nan 8.210 nan 0.000 0.443 94 D N 2.560 122.983 120.400 0.039 0.000 2.192 94 D HA 0.300 4.939 4.640 -0.001 0.000 0.246 94 D C -0.476 175.854 176.300 0.051 0.000 1.042 94 D CA -0.145 53.879 54.000 0.039 0.000 0.847 94 D CB 2.276 43.096 40.800 0.035 0.000 1.186 94 D HN 0.551 nan 8.370 nan 0.000 0.461 95 T N 1.460 116.043 114.554 0.048 0.000 2.888 95 T HA 0.090 4.439 4.350 -0.001 0.000 0.301 95 T C 0.646 175.380 174.700 0.057 0.000 1.001 95 T CA -0.069 62.063 62.100 0.053 0.000 1.147 95 T CB 0.397 69.297 68.868 0.053 0.000 0.931 95 T HN 0.136 nan 8.240 nan 0.000 0.541 96 S N 2.877 118.617 115.700 0.067 0.000 2.537 96 S HA 0.193 4.663 4.470 -0.001 0.000 0.286 96 S C 0.255 174.886 174.600 0.052 0.000 1.299 96 S CA -0.247 57.999 58.200 0.077 0.000 1.067 96 S CB -0.118 63.136 63.200 0.089 0.000 0.864 96 S HN 0.472 nan 8.310 nan 0.000 0.494 97 I N 3.744 124.344 120.570 0.051 0.000 2.439 97 I HA 0.276 4.446 4.170 -0.001 0.000 0.285 97 I C -0.756 175.389 176.117 0.047 0.000 1.021 97 I CA -0.724 60.596 61.300 0.033 0.000 1.091 97 I CB 1.577 39.589 38.000 0.020 0.000 1.242 97 I HN 0.414 nan 8.210 nan 0.000 0.439 98 N N 6.015 124.741 118.700 0.044 0.000 2.437 98 N HA 0.325 5.065 4.740 -0.001 0.000 0.259 98 N C -0.663 174.918 175.510 0.118 0.000 0.983 98 N CA -0.342 52.756 53.050 0.080 0.000 0.937 98 N CB 2.234 40.739 38.487 0.028 0.000 1.122 98 N HN 0.179 nan 8.380 nan 0.000 0.499 99 V N 1.128 121.121 119.914 0.131 0.000 2.385 99 V HA 0.551 4.671 4.120 -0.001 0.000 0.269 99 V C 0.905 177.087 176.094 0.147 0.000 1.043 99 V CA -0.761 61.596 62.300 0.095 0.000 0.906 99 V CB 1.086 32.931 31.823 0.036 0.000 0.995 99 V HN 0.679 nan 8.190 nan 0.000 0.467 100 G N 5.386 114.252 108.800 0.110 0.000 2.384 100 G HA2 0.620 4.580 3.960 -0.001 0.000 0.316 100 G HA3 0.620 4.580 3.960 -0.001 0.000 0.316 100 G C -1.019 173.761 174.900 -0.200 0.000 1.160 100 G CA -0.428 44.626 45.100 -0.077 0.000 0.936 100 G HN 0.471 nan 8.290 nan 0.000 0.455 101 L N 2.097 123.145 121.223 -0.292 0.000 2.325 101 L HA 0.648 4.988 4.340 -0.001 0.000 0.279 101 L C 0.040 176.755 176.870 -0.258 0.000 1.054 101 L CA -0.629 54.067 54.840 -0.240 0.000 0.804 101 L CB 2.049 43.975 42.059 -0.221 0.000 1.200 101 L HN 0.254 nan 8.230 nan 0.000 0.436 102 V N 0.225 120.023 119.914 -0.194 0.000 2.808 102 V HA 0.551 4.671 4.120 -0.001 0.000 0.308 102 V C -0.087 175.932 176.094 -0.125 0.000 1.099 102 V CA -0.854 61.352 62.300 -0.156 0.000 0.920 102 V CB 2.245 33.995 31.823 -0.121 0.000 1.014 102 V HN 0.857 nan 8.190 nan 0.000 0.425 103 T N -0.119 114.374 114.554 -0.101 0.000 2.922 103 T HA 0.383 4.733 4.350 -0.001 0.000 0.285 103 T C 0.390 175.061 174.700 -0.048 0.000 1.005 103 T CA -0.492 61.563 62.100 -0.074 0.000 1.061 103 T CB 1.371 70.204 68.868 -0.059 0.000 1.007 103 T HN 0.751 nan 8.240 nan 0.000 0.502 104 E N 0.244 120.426 120.200 -0.030 0.000 3.079 104 E HA 0.022 4.372 4.350 -0.001 0.000 0.267 104 E C -0.163 176.429 176.600 -0.013 0.000 1.509 104 E CA 0.135 56.526 56.400 -0.016 0.000 1.630 104 E CB -0.392 29.307 29.700 -0.002 0.000 1.373 104 E HN 0.775 nan 8.360 nan 0.000 0.439 105 D N -2.211 118.177 120.400 -0.019 0.000 2.215 105 D HA 0.144 4.784 4.640 -0.001 0.000 0.436 105 D C 0.736 177.026 176.300 -0.018 0.000 1.007 105 D CA 0.816 54.807 54.000 -0.015 0.000 0.958 105 D CB 0.649 41.441 40.800 -0.012 0.000 1.469 105 D HN 0.277 nan 8.370 nan 0.000 0.496 106 G N 0.415 109.198 108.800 -0.027 0.000 2.797 106 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.195 106 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.195 106 G C -0.221 174.654 174.900 -0.042 0.000 1.026 106 G CA -0.294 44.789 45.100 -0.028 0.000 0.759 106 G HN 0.216 nan 8.290 nan 0.000 0.475 107 E N 1.383 121.555 120.200 -0.046 0.000 2.568 107 E HA 0.325 4.674 4.350 -0.001 0.000 0.262 107 E C 0.253 176.792 176.600 -0.103 0.000 0.961 107 E CA 0.591 56.954 56.400 -0.060 0.000 0.945 107 E CB 0.548 30.215 29.700 -0.054 0.000 0.924 107 E HN 0.405 nan 8.360 nan 0.000 0.467 108 R N 1.108 121.534 120.500 -0.123 0.000 2.795 108 R HA 0.536 4.875 4.340 -0.001 0.000 0.275 108 R C -0.568 175.569 176.300 -0.270 0.000 0.981 108 R CA -0.538 55.422 56.100 -0.234 0.000 0.917 108 R CB 2.474 32.631 30.300 -0.238 0.000 1.202 108 R HN 0.457 nan 8.270 nan 0.000 0.469 109 T N 1.147 115.429 114.554 -0.454 0.000 2.853 109 T HA 0.639 4.989 4.350 -0.001 0.000 0.311 109 T C -1.930 172.426 174.700 -0.574 0.000 1.307 109 T CA -0.530 61.366 62.100 -0.341 0.000 1.019 109 T CB 0.829 69.602 68.868 -0.158 0.000 1.264 109 T HN 0.283 nan 8.240 nan 0.000 0.497 110 F N 1.811 121.763 119.950 0.004 0.000 2.547 110 F HA 0.659 5.186 4.527 -0.001 0.000 0.316 110 F C -0.279 175.531 175.800 0.016 0.000 1.121 110 F CA -0.820 57.185 58.000 0.008 0.000 0.911 110 F CB 2.240 41.251 39.000 0.018 0.000 1.179 110 F HN 0.275 nan 8.300 nan 0.000 0.443 111 V N 2.478 122.512 119.914 0.200 0.000 2.370 111 V HA 0.655 4.774 4.120 -0.001 0.000 0.283 111 V C -0.065 176.110 176.094 0.136 0.000 1.023 111 V CA -0.531 61.845 62.300 0.125 0.000 0.857 111 V CB 1.471 33.337 31.823 0.070 0.000 0.985 111 V HN 0.891 nan 8.190 nan 0.000 0.443 112 T N 0.673 115.299 114.554 0.119 0.000 2.907 112 T HA 0.472 4.822 4.350 -0.001 0.000 0.290 112 T C -0.456 174.296 174.700 0.087 0.000 1.066 112 T CA -0.874 61.295 62.100 0.115 0.000 1.012 112 T CB 1.958 70.914 68.868 0.146 0.000 1.184 112 T HN 0.412 nan 8.240 nan 0.000 0.522 113 N N 0.223 118.983 118.700 0.101 0.000 2.589 113 N HA 0.224 4.964 4.740 -0.001 0.000 0.232 113 N C 0.887 176.416 175.510 0.031 0.000 1.015 113 N CA -0.710 52.375 53.050 0.060 0.000 0.931 113 N CB 1.168 39.697 38.487 0.069 0.000 1.150 113 N HN 0.656 nan 8.380 nan 0.000 0.512 114 R N 2.775 123.207 120.500 -0.113 0.000 2.261 114 R HA 0.045 4.385 4.340 -0.001 0.000 0.236 114 R C 0.180 176.088 176.300 -0.652 0.000 1.141 114 R CA 1.433 57.263 56.100 -0.450 0.000 1.001 114 R CB -0.058 30.008 30.300 -0.390 0.000 0.866 114 R HN 0.508 nan 8.270 nan 0.000 0.468 115 N N -0.365 118.184 118.700 -0.251 0.000 2.204 115 N HA 0.125 4.865 4.740 -0.001 0.000 0.219 115 N C 0.026 175.562 175.510 0.043 0.000 1.151 115 N CA 0.561 53.531 53.050 -0.135 0.000 0.867 115 N CB 0.916 39.349 38.487 -0.090 0.000 1.043 115 N HN 0.220 nan 8.380 nan 0.000 0.516 116 G N 0.577 109.464 108.800 0.145 0.000 2.699 116 G HA2 0.060 4.019 3.960 -0.001 0.000 0.246 116 G HA3 0.060 4.019 3.960 -0.001 0.000 0.246 116 G C 1.129 176.159 174.900 0.216 0.000 1.219 116 G CA 0.057 45.266 45.100 0.181 0.000 0.866 116 G HN 0.189 nan 8.290 nan 0.000 0.572 117 S N 0.288 116.069 115.700 0.135 0.000 2.420 117 S HA -0.227 4.242 4.470 -0.001 0.000 0.237 117 S C 2.309 176.967 174.600 0.097 0.000 1.023 117 S CA 1.369 59.630 58.200 0.102 0.000 0.991 117 S CB -0.478 62.760 63.200 0.064 0.000 0.792 117 S HN 0.592 nan 8.310 nan 0.000 0.488 118 L N -0.508 120.768 121.223 0.090 0.000 2.042 118 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 118 L C 2.171 178.984 176.870 -0.095 0.000 1.076 118 L CA 1.740 56.556 54.840 -0.039 0.000 0.749 118 L CB -0.368 41.617 42.059 -0.123 0.000 0.893 118 L HN 0.403 nan 8.230 nan 0.000 0.432 119 W N -0.116 121.190 121.300 0.010 0.000 2.678 119 W HA -0.007 4.652 4.660 -0.000 0.000 0.256 119 W C 2.269 178.795 176.519 0.012 0.000 1.280 119 W CA 0.069 57.422 57.345 0.013 0.000 1.345 119 W CB -0.010 29.457 29.460 0.011 0.000 1.118 119 W HN -0.030 nan 8.180 nan 0.000 0.629 120 K N -0.026 120.495 120.400 0.202 0.000 2.314 120 K HA 0.064 4.384 4.320 -0.001 0.000 0.198 120 K C 0.655 177.295 176.600 0.067 0.000 1.045 120 K CA -0.017 56.343 56.287 0.122 0.000 0.988 120 K CB -0.775 31.783 32.500 0.096 0.000 0.783 120 K HN 0.069 nan 8.250 nan 0.000 0.484 121 L N 3.052 124.300 121.223 0.041 0.000 2.559 121 L HA -0.093 4.247 4.340 -0.001 0.000 0.282 121 L C -0.057 176.817 176.870 0.007 0.000 1.232 121 L CA 0.665 55.511 54.840 0.010 0.000 0.885 121 L CB -0.167 41.884 42.059 -0.012 0.000 1.131 121 L HN 0.406 nan 8.230 nan 0.000 0.498 122 N N 2.227 120.924 118.700 -0.005 0.000 3.039 122 N HA 0.216 4.956 4.740 -0.001 0.000 0.257 122 N C 0.497 175.989 175.510 -0.029 0.000 1.497 122 N CA -0.515 52.530 53.050 -0.008 0.000 0.861 122 N CB 0.275 38.766 38.487 0.007 0.000 1.479 122 N HN 0.519 nan 8.380 nan 0.000 0.547 123 I N -0.445 120.110 120.570 -0.026 0.000 2.530 123 I HA -0.221 3.949 4.170 -0.001 0.000 0.257 123 I C 0.526 176.591 176.117 -0.087 0.000 1.179 123 I CA 1.619 62.895 61.300 -0.040 0.000 1.440 123 I CB -0.149 37.861 38.000 0.016 0.000 1.087 123 I HN 0.625 nan 8.210 nan 0.000 0.440 124 D N 0.681 121.046 120.400 -0.059 0.000 2.310 124 D HA -0.154 4.486 4.640 -0.001 0.000 0.212 124 D C 1.242 177.479 176.300 -0.104 0.000 0.965 124 D CA 0.916 54.873 54.000 -0.071 0.000 0.879 124 D CB 0.085 40.865 40.800 -0.034 0.000 0.921 124 D HN 0.402 nan 8.370 nan 0.000 0.510 125 D N -0.198 120.143 120.400 -0.098 0.000 2.339 125 D HA 0.013 4.653 4.640 -0.001 0.000 0.217 125 D C -0.209 176.005 176.300 -0.144 0.000 1.050 125 D CA 0.180 54.124 54.000 -0.093 0.000 0.856 125 D CB 0.862 41.631 40.800 -0.052 0.000 0.922 125 D HN 0.058 nan 8.370 nan 0.000 0.518 126 V N 1.712 121.474 119.914 -0.253 0.000 2.383 126 V HA 0.095 4.215 4.120 -0.001 0.000 0.275 126 V C 0.099 175.800 176.094 -0.655 0.000 1.036 126 V CA -0.729 61.330 62.300 -0.401 0.000 0.889 126 V CB 1.929 33.450 31.823 -0.503 0.000 0.985 126 V HN -0.109 nan 8.190 nan 0.000 0.459 127 D N 4.041 124.164 120.400 -0.461 0.000 2.485 127 D HA 0.288 4.928 4.640 -0.001 0.000 0.221 127 D C 0.681 176.665 176.300 -0.526 0.000 1.112 127 D CA -0.447 53.308 54.000 -0.408 0.000 0.911 127 D CB 0.648 41.349 40.800 -0.164 0.000 1.019 127 D HN 0.324 nan 8.370 nan 0.000 0.516 128 F N 2.264 121.908 119.950 -0.511 0.000 2.202 128 F HA -0.088 4.439 4.527 -0.001 0.000 0.301 128 F C 2.528 178.079 175.800 -0.415 0.000 1.082 128 F CA 0.850 58.329 58.000 -0.867 0.000 1.313 128 F CB -0.849 37.783 39.000 -0.614 0.000 1.024 128 F HN 0.486 nan 8.300 nan 0.000 0.495 129 A N 0.359 123.152 122.820 -0.044 0.000 1.978 129 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 129 A C 2.312 179.936 177.584 0.067 0.000 1.170 129 A CA 1.530 53.578 52.037 0.019 0.000 0.636 129 A CB -0.615 18.390 19.000 0.008 0.000 0.810 129 A HN 0.365 nan 8.150 nan 0.000 0.448 130 R N -1.790 118.759 120.500 0.082 0.000 2.276 130 R HA 0.043 4.383 4.340 -0.001 0.000 0.203 130 R C 1.397 177.880 176.300 0.305 0.000 1.017 130 R CA 0.465 56.660 56.100 0.158 0.000 1.010 130 R CB -0.302 30.080 30.300 0.135 0.000 0.900 130 R HN 0.470 nan 8.270 nan 0.000 0.469 131 F N 1.587 121.589 119.950 0.087 0.000 2.154 131 F HA -0.224 4.303 4.527 -0.001 0.000 0.301 131 F C 2.563 178.405 175.800 0.071 0.000 1.087 131 F CA 1.592 59.651 58.000 0.097 0.000 1.274 131 F CB -0.893 38.196 39.000 0.149 0.000 1.009 131 F HN 0.046 nan 8.300 nan 0.000 0.485 132 S N -0.960 114.892 115.700 0.252 0.000 2.603 132 S HA -0.111 4.359 4.470 -0.001 0.000 0.229 132 S C 1.496 176.156 174.600 0.101 0.000 0.972 132 S CA 0.429 58.716 58.200 0.145 0.000 0.935 132 S CB -0.489 62.778 63.200 0.112 0.000 0.769 132 S HN 0.533 nan 8.310 nan 0.000 0.536 133 Q N 0.479 120.344 119.800 0.108 0.000 2.398 133 Q HA 0.420 4.760 4.340 -0.001 0.000 0.204 133 Q C 0.777 176.810 176.000 0.054 0.000 0.932 133 Q CA 0.672 56.519 55.803 0.073 0.000 0.916 133 Q CB 0.256 29.038 28.738 0.074 0.000 1.024 133 Q HN 0.737 nan 8.270 nan 0.000 0.504 134 A N 0.150 122.999 122.820 0.050 0.000 2.346 134 A HA 0.416 4.736 4.320 -0.001 0.000 0.313 134 A C -0.030 177.558 177.584 0.007 0.000 1.140 134 A CA -0.611 51.439 52.037 0.021 0.000 0.826 134 A CB 1.237 20.239 19.000 0.003 0.000 1.332 134 A HN 0.013 nan 8.150 nan 0.000 0.457 135 K N -0.491 119.910 120.400 0.001 0.000 2.334 135 K HA 0.309 4.629 4.320 -0.001 0.000 0.195 135 K C -0.238 176.351 176.600 -0.017 0.000 1.045 135 K CA 0.482 56.768 56.287 -0.001 0.000 1.004 135 K CB 0.362 32.866 32.500 0.007 0.000 0.837 135 K HN 0.531 nan 8.250 nan 0.000 0.510 136 L N 1.332 122.536 121.223 -0.032 0.000 2.431 136 L HA 0.425 4.765 4.340 -0.001 0.000 0.266 136 L C -1.845 174.983 176.870 -0.071 0.000 0.978 136 L CA -1.146 53.670 54.840 -0.039 0.000 0.822 136 L CB 1.786 43.831 42.059 -0.022 0.000 1.310 136 L HN -0.110 nan 8.230 nan 0.000 0.409 137 L N 3.664 124.832 121.223 -0.092 0.000 2.296 137 L HA 0.586 4.926 4.340 -0.001 0.000 0.286 137 L C -0.572 176.280 176.870 -0.030 0.000 1.023 137 L CA 0.387 55.156 54.840 -0.118 0.000 0.812 137 L CB 1.790 43.727 42.059 -0.203 0.000 1.223 137 L HN 0.588 nan 8.230 nan 0.000 0.421 138 S N 5.149 120.849 115.700 -0.000 0.000 2.640 138 S HA 0.484 4.954 4.470 -0.001 0.000 0.320 138 S C -0.902 173.738 174.600 0.067 0.000 1.097 138 S CA -0.625 57.600 58.200 0.042 0.000 1.092 138 S CB 0.664 63.881 63.200 0.029 0.000 0.988 138 S HN 0.614 nan 8.310 nan 0.000 0.470 139 L N 6.141 127.431 121.223 0.112 0.000 2.302 139 L HA 0.592 4.932 4.340 -0.001 0.000 0.285 139 L C 0.545 177.465 176.870 0.083 0.000 1.090 139 L CA -0.038 54.882 54.840 0.133 0.000 0.866 139 L CB 0.277 42.488 42.059 0.254 0.000 1.244 139 L HN 0.763 nan 8.230 nan 0.000 0.435 140 A N 3.921 126.771 122.820 0.050 0.000 2.993 140 A HA 0.452 4.771 4.320 -0.001 0.000 0.281 140 A C 0.490 178.083 177.584 0.015 0.000 1.847 140 A CA 0.472 52.526 52.037 0.027 0.000 1.470 140 A CB -1.064 17.944 19.000 0.013 0.000 1.028 140 A HN 0.919 nan 8.150 nan 0.000 0.604 141 S N 0.060 115.774 115.700 0.024 0.000 3.285 141 S HA -0.111 4.359 4.470 -0.001 0.000 0.787 141 S C -0.136 174.453 174.600 -0.018 0.000 0.607 141 S CA -0.158 58.047 58.200 0.008 0.000 1.506 141 S CB -1.582 61.618 63.200 -0.000 0.000 1.010 141 S HN 0.738 nan 8.310 nan 0.000 0.914 142 I N 3.882 124.416 120.570 -0.060 0.000 2.648 142 I HA 0.207 4.376 4.170 -0.001 0.000 0.284 142 I C 1.158 177.170 176.117 -0.175 0.000 1.153 142 I CA 0.400 61.568 61.300 -0.221 0.000 1.426 142 I CB -0.014 37.765 38.000 -0.369 0.000 1.381 142 I HN 0.806 nan 8.210 nan 0.000 0.571 143 F N 2.794 122.735 119.950 -0.014 0.000 2.496 143 F HA -0.327 4.200 4.527 -0.001 0.000 0.523 143 F C 1.553 177.288 175.800 -0.108 0.000 0.526 143 F CA 1.016 58.991 58.000 -0.042 0.000 1.272 143 F CB -1.771 37.217 39.000 -0.020 0.000 1.968 143 F HN 0.592 nan 8.300 nan 0.000 0.263 144 N N 0.369 119.092 118.700 0.039 0.000 2.043 144 N HA -0.068 4.671 4.740 -0.001 0.000 0.193 144 N C 0.363 175.743 175.510 -0.217 0.000 1.037 144 N CA 1.940 54.934 53.050 -0.094 0.000 0.851 144 N CB -0.026 38.411 38.487 -0.084 0.000 1.027 144 N HN 0.254 nan 8.380 nan 0.000 0.422 145 S N 0.849 116.460 115.700 -0.148 0.000 2.488 145 S HA 0.305 4.774 4.470 -0.001 0.000 0.310 145 S C -1.931 172.624 174.600 -0.075 0.000 1.093 145 S CA -1.234 56.866 58.200 -0.167 0.000 1.129 145 S CB 1.711 64.850 63.200 -0.101 0.000 0.989 145 S HN 0.197 nan 8.310 nan 0.000 0.479 146 P HA -0.173 nan 4.420 nan 0.000 0.218 146 P C 1.131 178.473 177.300 0.070 0.000 1.154 146 P CA 1.193 64.322 63.100 0.049 0.000 0.872 146 P CB 0.045 31.808 31.700 0.105 0.000 0.790 147 L N -1.978 119.281 121.223 0.059 0.000 2.353 147 L HA -0.102 4.238 4.340 -0.001 0.000 0.220 147 L C 1.341 178.224 176.870 0.021 0.000 1.133 147 L CA 0.572 55.442 54.840 0.051 0.000 0.798 147 L CB -0.734 41.357 42.059 0.052 0.000 0.922 147 L HN 0.025 nan 8.230 nan 0.000 0.445 148 L N 1.694 122.918 121.223 0.001 0.000 2.583 148 L HA 0.062 4.402 4.340 -0.001 0.000 0.239 148 L C 0.240 177.088 176.870 -0.037 0.000 1.347 148 L CA -0.725 54.095 54.840 -0.033 0.000 1.246 148 L CB -0.656 41.371 42.059 -0.054 0.000 1.496 148 L HN 0.233 nan 8.230 nan 0.000 0.413 149 D N -0.808 119.590 120.400 -0.005 0.000 2.414 149 D HA 0.108 4.748 4.640 -0.001 0.000 0.259 149 D C 1.533 177.816 176.300 -0.029 0.000 1.269 149 D CA -0.062 53.949 54.000 0.019 0.000 1.028 149 D CB 0.528 41.362 40.800 0.056 0.000 1.093 149 D HN 0.072 nan 8.370 nan 0.000 0.545 150 G N -0.570 108.234 108.800 0.007 0.000 2.513 150 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.219 150 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.219 150 G C 1.262 176.147 174.900 -0.025 0.000 1.160 150 G CA 1.039 46.137 45.100 -0.003 0.000 0.767 150 G HN 0.501 nan 8.290 nan 0.000 0.571 151 K N 0.732 121.127 120.400 -0.008 0.000 2.057 151 K HA 0.030 4.349 4.320 -0.001 0.000 0.207 151 K C 2.962 179.530 176.600 -0.053 0.000 1.049 151 K CA 1.041 57.319 56.287 -0.015 0.000 0.931 151 K CB -0.298 32.204 32.500 0.003 0.000 0.714 151 K HN 0.294 nan 8.250 nan 0.000 0.440 152 A N 1.951 124.735 122.820 -0.060 0.000 1.877 152 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 152 A C 2.231 179.709 177.584 -0.176 0.000 1.186 152 A CA 1.211 53.203 52.037 -0.075 0.000 0.620 152 A CB -0.717 18.251 19.000 -0.054 0.000 0.822 152 A HN 0.146 nan 8.150 nan 0.000 0.443 153 L N -0.670 120.382 121.223 -0.285 0.000 2.083 153 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 153 L C 2.747 179.193 176.870 -0.708 0.000 1.083 153 L CA 1.728 56.171 54.840 -0.662 0.000 0.752 153 L CB -1.060 40.608 42.059 -0.652 0.000 0.899 153 L HN 0.346 nan 8.230 nan 0.000 0.433 154 T N -1.020 113.347 114.554 -0.312 0.000 2.746 154 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 154 T C 1.796 176.312 174.700 -0.307 0.000 1.039 154 T CA 1.610 63.580 62.100 -0.216 0.000 1.142 154 T CB -0.101 68.755 68.868 -0.021 0.000 0.866 154 T HN 0.237 nan 8.240 nan 0.000 0.444 155 E N 1.072 121.145 120.200 -0.210 0.000 2.072 155 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 155 E C 2.040 178.535 176.600 -0.176 0.000 0.982 155 E CA 0.891 57.179 56.400 -0.186 0.000 0.803 155 E CB -0.518 29.120 29.700 -0.104 0.000 0.755 155 E HN 0.505 nan 8.360 nan 0.000 0.453 156 I N 0.057 120.587 120.570 -0.068 0.000 2.127 156 I HA -0.266 3.904 4.170 -0.001 0.000 0.241 156 I C 1.884 178.149 176.117 0.247 0.000 1.075 156 I CA 1.051 62.481 61.300 0.216 0.000 1.334 156 I CB -0.409 37.644 38.000 0.088 0.000 1.040 156 I HN 0.102 nan 8.210 nan 0.000 0.405 157 F N 0.944 120.862 119.950 -0.053 0.000 2.216 157 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 157 F C 2.779 178.394 175.800 -0.307 0.000 1.085 157 F CA 1.178 59.076 58.000 -0.170 0.000 1.326 157 F CB -1.899 36.937 39.000 -0.274 0.000 1.027 157 F HN 0.042 nan 8.300 nan 0.000 0.497 158 T N -0.427 113.946 114.554 -0.303 0.000 2.746 158 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 158 T C 2.002 176.649 174.700 -0.088 0.000 1.039 158 T CA 1.160 63.096 62.100 -0.274 0.000 1.142 158 T CB -0.142 68.562 68.868 -0.274 0.000 0.866 158 T HN 0.206 nan 8.240 nan 0.000 0.444 159 Q N 0.547 120.280 119.800 -0.112 0.000 2.167 159 Q HA 0.060 4.400 4.340 -0.001 0.000 0.202 159 Q C 2.667 178.828 176.000 0.270 0.000 0.970 159 Q CA 1.275 57.021 55.803 -0.096 0.000 0.855 159 Q CB -0.433 27.948 28.738 -0.594 0.000 0.911 159 Q HN 0.569 nan 8.270 nan 0.000 0.438 160 A N 1.256 124.309 122.820 0.388 0.000 1.898 160 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 160 A C 2.034 179.701 177.584 0.138 0.000 1.181 160 A CA 1.098 53.296 52.037 0.267 0.000 0.620 160 A CB -0.130 18.919 19.000 0.082 0.000 0.819 160 A HN 0.043 nan 8.150 nan 0.000 0.442 161 K N 0.309 120.779 120.400 0.118 0.000 2.211 161 K HA 0.098 4.417 4.320 -0.001 0.000 0.203 161 K C 0.994 177.647 176.600 0.088 0.000 1.050 161 K CA 0.834 57.182 56.287 0.102 0.000 0.945 161 K CB -0.900 31.692 32.500 0.153 0.000 0.732 161 K HN 0.465 nan 8.250 nan 0.000 0.451 162 A N 0.761 123.631 122.820 0.084 0.000 2.354 162 A HA 0.460 4.780 4.320 -0.001 0.000 0.269 162 A C 0.259 177.896 177.584 0.089 0.000 1.109 162 A CA -0.076 51.999 52.037 0.065 0.000 0.800 162 A CB 0.350 19.372 19.000 0.038 0.000 1.045 162 A HN 0.346 nan 8.150 nan 0.000 0.489 163 R N -1.247 119.298 120.500 0.076 0.000 3.296 163 R HA -0.147 4.193 4.340 -0.001 0.000 0.488 163 R C 0.176 176.516 176.300 0.065 0.000 0.695 163 R CA 1.178 57.330 56.100 0.086 0.000 1.396 163 R CB -2.235 28.149 30.300 0.140 0.000 2.084 163 R HN 1.082 nan 8.270 nan 0.000 0.427 167 I N 4.448 125.001 120.570 -0.029 0.000 2.362 167 I HA 0.490 4.660 4.170 -0.001 0.000 0.289 167 I C -0.696 175.382 176.117 -0.066 0.000 0.994 167 I CA -0.445 60.781 61.300 -0.124 0.000 1.158 167 I CB 1.540 39.342 38.000 -0.331 0.000 1.315 167 I HN 0.450 nan 8.210 nan 0.000 0.451 168 C N 5.227 124.524 119.300 -0.005 0.000 2.507 168 C HA 0.945 5.404 4.460 -0.001 0.000 0.319 168 C C 0.145 175.189 174.990 0.091 0.000 1.208 168 C CA -0.396 58.691 59.018 0.116 0.000 1.619 168 C CB 1.221 29.123 27.740 0.271 0.000 2.230 168 C HN 0.864 nan 8.230 nan 0.000 0.492 169 A N 2.112 125.009 122.820 0.128 0.000 2.547 169 A HA 0.712 5.032 4.320 -0.001 0.000 0.297 169 A C -1.421 176.269 177.584 0.178 0.000 1.056 169 A CA -0.210 51.900 52.037 0.121 0.000 0.688 169 A CB 1.372 20.404 19.000 0.053 0.000 1.282 169 A HN 0.789 nan 8.150 nan 0.000 0.400 173 K N 1.982 122.421 120.400 0.065 0.000 2.401 173 K HA 0.363 4.683 4.320 -0.001 0.000 0.278 173 K C -2.421 174.128 176.600 -0.084 0.000 1.018 173 K CA -1.128 55.160 56.287 0.001 0.000 0.981 173 K CB 0.095 32.584 32.500 -0.019 0.000 0.933 173 K HN 0.346 nan 8.250 nan 0.000 0.477 174 P HA -0.024 nan 4.420 nan 0.000 0.265 174 P C -0.117 177.043 177.300 -0.233 0.000 1.187 174 P CA 0.268 63.017 63.100 -0.585 0.000 0.766 174 P CB 0.612 31.776 31.700 -0.893 0.000 0.820 175 R N 2.084 122.500 120.500 -0.139 0.000 2.156 175 R HA 0.178 4.518 4.340 -0.001 0.000 0.207 175 R C 0.796 177.119 176.300 0.037 0.000 1.040 175 R CA 0.705 56.799 56.100 -0.010 0.000 1.013 175 R CB -0.029 30.278 30.300 0.011 0.000 0.931 175 R HN 0.420 nan 8.270 nan 0.000 0.465 176 L N 1.544 122.766 121.223 -0.001 0.000 3.108 176 L HA 0.268 4.608 4.340 -0.001 0.000 0.251 176 L C -0.351 176.502 176.870 -0.028 0.000 1.315 176 L CA -0.290 54.566 54.840 0.027 0.000 1.048 176 L CB 0.231 42.339 42.059 0.082 0.000 1.432 176 L HN 0.217 nan 8.230 nan 0.000 0.543 177 N N 0.174 118.828 118.700 -0.076 0.000 2.828 177 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 177 N C 0.218 175.662 175.510 -0.109 0.000 1.044 177 N CA 0.907 53.906 53.050 -0.084 0.000 0.851 177 N CB -0.644 37.820 38.487 -0.037 0.000 1.136 177 N HN 0.524 nan 8.380 nan 0.000 0.572 178 E N 0.565 120.659 120.200 -0.177 0.000 2.422 178 E HA 0.262 4.612 4.350 -0.001 0.000 0.260 178 E C 1.132 177.639 176.600 -0.156 0.000 1.108 178 E CA 0.481 56.799 56.400 -0.138 0.000 0.943 178 E CB 0.503 30.127 29.700 -0.128 0.000 0.961 178 E HN 0.389 nan 8.360 nan 0.000 0.443 179 T N -1.305 113.248 114.554 -0.001 0.000 2.888 179 T HA 0.269 4.619 4.350 -0.001 0.000 0.288 179 T C 0.609 175.405 174.700 0.160 0.000 1.063 179 T CA -0.938 61.182 62.100 0.033 0.000 1.010 179 T CB 0.657 69.537 68.868 0.019 0.000 1.214 179 T HN 0.297 nan 8.240 nan 0.000 0.533 180 L N 0.735 122.037 121.223 0.131 0.000 2.127 180 L HA 0.006 4.345 4.340 -0.001 0.000 0.211 180 L C 1.852 178.800 176.870 0.129 0.000 1.089 180 L CA 2.007 56.940 54.840 0.156 0.000 0.757 180 L CB -1.269 40.812 42.059 0.038 0.000 0.899 180 L HN 0.817 nan 8.230 nan 0.000 0.434 181 D N -0.182 120.270 120.400 0.087 0.000 2.116 181 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 181 D C 1.675 178.033 176.300 0.096 0.000 0.998 181 D CA 1.553 55.596 54.000 0.071 0.000 0.836 181 D CB -0.135 40.694 40.800 0.049 0.000 0.951 181 D HN 0.446 nan 8.370 nan 0.000 0.449 182 D N -0.365 120.112 120.400 0.129 0.000 2.309 182 D HA -0.089 4.551 4.640 -0.001 0.000 0.212 182 D C 1.709 178.095 176.300 0.143 0.000 0.968 182 D CA 0.678 54.764 54.000 0.144 0.000 0.882 182 D CB 0.125 41.039 40.800 0.190 0.000 0.918 182 D HN 0.524 nan 8.370 nan 0.000 0.503 183 I N -3.596 117.064 120.570 0.149 0.000 4.310 183 I HA 0.213 4.383 4.170 -0.001 0.000 0.328 183 I C 1.771 177.962 176.117 0.123 0.000 1.406 183 I CA -0.485 60.878 61.300 0.105 0.000 1.174 183 I CB 0.007 38.023 38.000 0.027 0.000 1.279 183 I HN -0.225 nan 8.210 nan 0.000 0.471 184 c N 1.675 120.344 118.600 0.115 0.000 2.413 184 c HA -0.183 4.386 4.570 -0.001 0.000 0.276 184 c C 2.709 176.861 174.090 0.105 0.000 1.248 184 c CA 2.298 58.688 56.329 0.102 0.000 1.742 184 c CB -0.692 41.859 42.510 0.067 0.000 2.017 184 c HN 0.779 nan 8.230 nan 0.000 0.481 185 E N 0.130 120.396 120.200 0.110 0.000 2.072 185 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 185 E C 2.205 178.958 176.600 0.254 0.000 0.985 185 E CA 1.281 57.762 56.400 0.135 0.000 0.801 185 E CB -0.237 29.542 29.700 0.133 0.000 0.750 185 E HN 0.663 nan 8.360 nan 0.000 0.452 186 A N 1.237 124.215 122.820 0.263 0.000 1.933 186 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 186 A C 2.213 180.099 177.584 0.502 0.000 1.175 186 A CA 1.014 53.293 52.037 0.403 0.000 0.628 186 A CB -0.634 18.482 19.000 0.195 0.000 0.814 186 A HN 0.338 nan 8.150 nan 0.000 0.444 187 L N 0.698 122.090 121.223 0.281 0.000 2.191 187 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 187 L C 2.814 179.741 176.870 0.096 0.000 1.103 187 L CA 1.387 56.336 54.840 0.180 0.000 0.769 187 L CB -0.476 41.676 42.059 0.155 0.000 0.908 187 L HN 0.629 nan 8.230 nan 0.000 0.438 188 S N -1.285 114.451 115.700 0.061 0.000 2.500 188 S HA -0.184 4.286 4.470 -0.001 0.000 0.239 188 S C 1.533 176.009 174.600 -0.207 0.000 0.989 188 S CA 0.800 58.933 58.200 -0.111 0.000 0.951 188 S CB -0.515 62.559 63.200 -0.210 0.000 0.759 188 S HN 0.469 nan 8.310 nan 0.000 0.523 189 Y N 1.118 121.414 120.300 -0.006 0.000 2.500 189 Y HA 0.400 4.949 4.550 -0.001 0.000 0.270 189 Y C 0.823 176.578 175.900 -0.240 0.000 1.134 189 Y CA -0.501 57.558 58.100 -0.069 0.000 1.293 189 Y CB 0.138 38.625 38.460 0.045 0.000 1.063 189 Y HN 0.082 nan 8.280 nan 0.000 0.534 190 V N 1.966 121.792 119.914 -0.146 0.000 2.555 190 V HA -0.045 4.075 4.120 -0.001 0.000 0.286 190 V C 0.564 176.516 176.094 -0.237 0.000 1.044 190 V CA -0.041 62.095 62.300 -0.274 0.000 1.026 190 V CB 1.090 32.760 31.823 -0.255 0.000 0.981 190 V HN 0.322 nan 8.190 nan 0.000 0.480 191 D N 2.611 122.864 120.400 -0.245 0.000 2.201 191 D HA 0.025 4.665 4.640 -0.001 0.000 0.209 191 D C -0.263 175.651 176.300 -0.644 0.000 0.961 191 D CA 1.548 55.333 54.000 -0.359 0.000 0.861 191 D CB 0.347 41.028 40.800 -0.198 0.000 0.997 191 D HN 0.590 nan 8.370 nan 0.000 0.486 192 Y N 0.231 120.372 120.300 -0.265 0.000 2.329 192 Y HA 0.385 4.935 4.550 -0.001 0.000 0.328 192 Y C -0.589 174.905 175.900 -0.678 0.000 0.992 192 Y CA -0.929 56.876 58.100 -0.492 0.000 1.151 192 Y CB 1.813 39.978 38.460 -0.492 0.000 1.150 192 Y HN -0.221 nan 8.280 nan 0.000 0.450 193 L N 4.173 125.032 121.223 -0.606 0.000 2.307 193 L HA 0.618 4.958 4.340 -0.001 0.000 0.284 193 L C -1.503 174.940 176.870 -0.711 0.000 1.023 193 L CA -0.463 54.054 54.840 -0.538 0.000 0.810 193 L CB 0.489 42.280 42.059 -0.447 0.000 1.231 193 L HN 0.472 nan 8.230 nan 0.000 0.423 194 F N 5.709 125.553 119.950 -0.175 0.000 2.389 194 F HA 0.465 4.991 4.527 -0.001 0.000 0.327 194 F C -2.111 173.590 175.800 -0.164 0.000 1.204 194 F CA -2.026 55.883 58.000 -0.153 0.000 1.209 194 F CB 0.101 39.053 39.000 -0.080 0.000 1.460 194 F HN 0.375 nan 8.300 nan 0.000 0.537 195 P HA 0.082 nan 4.420 nan 0.000 0.274 195 P C -0.531 176.773 177.300 0.006 0.000 1.246 195 P CA -0.457 62.593 63.100 -0.083 0.000 0.795 195 P CB 0.773 32.357 31.700 -0.193 0.000 1.006 196 N N 0.409 119.129 118.700 0.034 0.000 2.456 196 N HA 0.153 4.893 4.740 -0.001 0.000 0.288 196 N C 0.577 176.153 175.510 0.109 0.000 1.059 196 N CA -0.414 52.668 53.050 0.053 0.000 0.946 196 N CB 0.135 38.646 38.487 0.040 0.000 1.150 196 N HN 0.227 nan 8.380 nan 0.000 0.479 197 F N 4.059 124.010 119.950 0.003 0.000 2.043 197 F HA -0.212 4.315 4.527 -0.001 0.000 0.297 197 F C 2.044 177.861 175.800 0.028 0.000 1.118 197 F CA 2.356 60.367 58.000 0.018 0.000 1.202 197 F CB -0.698 38.300 39.000 -0.003 0.000 0.965 197 F HN 0.667 nan 8.300 nan 0.000 0.482 198 A N -0.077 122.693 122.820 -0.083 0.000 1.908 198 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 198 A C 2.104 179.593 177.584 -0.157 0.000 1.181 198 A CA 1.969 53.895 52.037 -0.185 0.000 0.627 198 A CB -0.931 18.066 19.000 -0.004 0.000 0.818 198 A HN 0.633 nan 8.150 nan 0.000 0.445 199 E N -0.249 119.917 120.200 -0.057 0.000 2.107 199 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 199 E C 2.259 178.863 176.600 0.006 0.000 0.982 199 E CA 0.772 57.164 56.400 -0.014 0.000 0.809 199 E CB -0.282 29.438 29.700 0.034 0.000 0.756 199 E HN 0.610 nan 8.360 nan 0.000 0.459 200 A N 1.941 124.771 122.820 0.017 0.000 1.930 200 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 200 A C 2.097 179.665 177.584 -0.027 0.000 1.175 200 A CA 1.616 53.730 52.037 0.127 0.000 0.627 200 A CB -0.335 18.800 19.000 0.225 0.000 0.815 200 A HN 0.076 nan 8.150 nan 0.000 0.443 201 K N -0.802 119.459 120.400 -0.231 0.000 2.026 201 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 201 K C 1.812 178.315 176.600 -0.162 0.000 1.048 201 K CA 1.465 57.578 56.287 -0.290 0.000 0.929 201 K CB -0.299 31.881 32.500 -0.533 0.000 0.713 201 K HN 0.291 nan 8.250 nan 0.000 0.439 202 L N 0.916 122.062 121.223 -0.128 0.000 2.141 202 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 202 L C 1.998 178.835 176.870 -0.054 0.000 1.094 202 L CA 1.226 56.018 54.840 -0.080 0.000 0.763 202 L CB -0.421 41.601 42.059 -0.062 0.000 0.908 202 L HN 0.288 nan 8.230 nan 0.000 0.437 203 L N -1.270 119.938 121.223 -0.024 0.000 2.095 203 L HA -0.090 4.249 4.340 -0.001 0.000 0.204 203 L C 2.435 179.279 176.870 -0.043 0.000 1.080 203 L CA 2.178 57.022 54.840 0.006 0.000 0.759 203 L CB -0.728 41.403 42.059 0.120 0.000 0.914 203 L HN 0.519 nan 8.230 nan 0.000 0.439 204 T N -4.478 110.020 114.554 -0.093 0.000 3.054 204 T HA 0.250 4.600 4.350 -0.001 0.000 0.259 204 T C 1.551 176.181 174.700 -0.116 0.000 1.092 204 T CA 0.431 62.433 62.100 -0.163 0.000 1.121 204 T CB -0.139 68.572 68.868 -0.262 0.000 0.912 204 T HN 0.555 nan 8.240 nan 0.000 0.489 205 G N 1.465 110.208 108.800 -0.095 0.000 2.162 205 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 205 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 205 G C 0.059 174.913 174.900 -0.076 0.000 0.976 205 G CA 0.260 45.314 45.100 -0.077 0.000 0.655 205 G HN 0.605 nan 8.290 nan 0.000 0.533 206 K N 0.074 120.420 120.400 -0.090 0.000 2.106 206 K HA 0.592 4.911 4.320 -0.001 0.000 0.246 206 K C 1.086 177.643 176.600 -0.071 0.000 0.987 206 K CA -0.556 55.688 56.287 -0.072 0.000 0.904 206 K CB 1.000 33.457 32.500 -0.071 0.000 1.071 206 K HN 0.344 nan 8.250 nan 0.000 0.453 207 E N -0.031 120.148 120.200 -0.036 0.000 2.465 207 E HA 0.016 4.366 4.350 -0.001 0.000 0.209 207 E C 0.086 176.723 176.600 0.063 0.000 0.951 207 E CA 0.169 56.565 56.400 -0.006 0.000 0.997 207 E CB 0.919 30.622 29.700 0.004 0.000 1.025 207 E HN 0.712 nan 8.360 nan 0.000 0.500 208 T N -2.035 112.540 114.554 0.035 0.000 2.925 208 T HA 0.380 4.730 4.350 -0.001 0.000 0.285 208 T C 1.294 175.991 174.700 -0.005 0.000 1.021 208 T CA -0.697 61.419 62.100 0.026 0.000 1.042 208 T CB 1.674 70.530 68.868 -0.020 0.000 1.037 208 T HN -0.114 nan 8.240 nan 0.000 0.481 209 L N 0.695 121.833 121.223 -0.142 0.000 2.013 209 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 209 L C 2.331 178.987 176.870 -0.356 0.000 1.073 209 L CA 1.835 56.422 54.840 -0.423 0.000 0.753 209 L CB -0.678 40.652 42.059 -1.215 0.000 0.890 209 L HN 0.758 nan 8.230 nan 0.000 0.432 210 D N -0.441 119.816 120.400 -0.239 0.000 2.097 210 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 210 D C 2.156 178.497 176.300 0.069 0.000 0.989 210 D CA 1.181 55.216 54.000 0.058 0.000 0.827 210 D CB 0.049 40.900 40.800 0.084 0.000 0.966 210 D HN 0.286 nan 8.370 nan 0.000 0.456 211 E N -0.199 120.010 120.200 0.015 0.000 2.106 211 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 211 E C 2.045 178.642 176.600 -0.005 0.000 0.984 211 E CA 0.543 56.946 56.400 0.005 0.000 0.806 211 E CB 0.076 29.769 29.700 -0.012 0.000 0.750 211 E HN 0.297 nan 8.360 nan 0.000 0.458 212 I N 0.477 121.054 120.570 0.011 0.000 2.202 212 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 212 I C 2.457 178.632 176.117 0.097 0.000 1.091 212 I CA 0.947 62.256 61.300 0.015 0.000 1.368 212 I CB -0.319 37.728 38.000 0.078 0.000 1.058 212 I HN 0.139 nan 8.210 nan 0.000 0.410 213 A N 0.426 123.376 122.820 0.216 0.000 1.933 213 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 213 A C 1.916 179.623 177.584 0.204 0.000 1.175 213 A CA 1.895 54.130 52.037 0.330 0.000 0.628 213 A CB -0.545 18.711 19.000 0.426 0.000 0.814 213 A HN 0.357 nan 8.150 nan 0.000 0.444 214 D N -0.383 120.081 120.400 0.105 0.000 2.178 214 D HA -0.122 4.518 4.640 -0.001 0.000 0.201 214 D C 1.976 178.265 176.300 -0.019 0.000 0.980 214 D CA 1.287 55.315 54.000 0.046 0.000 0.842 214 D CB -0.539 40.277 40.800 0.026 0.000 0.948 214 D HN 0.471 nan 8.370 nan 0.000 0.472 215 C N 0.308 119.534 119.300 -0.122 0.000 2.429 215 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 215 C C 2.545 177.383 174.990 -0.253 0.000 1.262 215 C CA 0.205 59.071 59.018 -0.254 0.000 1.733 215 C CB -1.289 26.179 27.740 -0.453 0.000 2.010 215 C HN 0.216 nan 8.230 nan 0.000 0.483 216 F N 0.994 120.952 119.950 0.013 0.000 2.163 216 F HA 0.019 4.546 4.527 -0.001 0.000 0.297 216 F C 2.205 177.993 175.800 -0.019 0.000 1.094 216 F CA 1.073 59.073 58.000 -0.001 0.000 1.290 216 F CB -0.995 38.003 39.000 -0.004 0.000 1.017 216 F HN 0.110 nan 8.300 nan 0.000 0.483 217 L N -0.362 120.955 121.223 0.156 0.000 2.083 217 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 217 L C 2.658 179.544 176.870 0.026 0.000 1.083 217 L CA 1.084 55.963 54.840 0.065 0.000 0.752 217 L CB -1.056 41.034 42.059 0.050 0.000 0.899 217 L HN 0.139 nan 8.230 nan 0.000 0.433 218 A N -1.117 121.711 122.820 0.014 0.000 2.019 218 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 218 A C 2.221 179.803 177.584 -0.004 0.000 1.164 218 A CA 1.565 53.598 52.037 -0.006 0.000 0.644 218 A CB -0.987 17.999 19.000 -0.022 0.000 0.805 218 A HN 0.556 nan 8.150 nan 0.000 0.449 219 c N -1.496 117.114 118.600 0.016 0.000 2.539 219 c HA 0.411 4.981 4.570 -0.001 0.000 0.271 219 c C 2.022 176.115 174.090 0.004 0.000 1.412 219 c CA 0.509 56.853 56.329 0.024 0.000 1.729 219 c CB -1.049 41.503 42.510 0.070 0.000 1.739 219 c HN 1.025 nan 8.230 nan 0.000 0.570 220 G N -0.310 108.484 108.800 -0.010 0.000 2.184 220 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.206 220 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.206 220 G C 0.118 174.980 174.900 -0.064 0.000 0.995 220 G CA 0.089 45.159 45.100 -0.050 0.000 0.651 220 G HN 0.296 nan 8.290 nan 0.000 0.511 221 V N 2.090 121.985 119.914 -0.032 0.000 2.673 221 V HA 0.176 4.295 4.120 -0.001 0.000 0.303 221 V C 1.753 177.774 176.094 -0.123 0.000 1.046 221 V CA 0.600 62.853 62.300 -0.079 0.000 1.126 221 V CB 1.303 33.099 31.823 -0.044 0.000 0.934 221 V HN 0.266 nan 8.190 nan 0.000 0.487 222 K N 2.313 122.591 120.400 -0.202 0.000 2.044 222 K HA 0.065 4.385 4.320 -0.001 0.000 0.204 222 K C 0.653 177.099 176.600 -0.256 0.000 1.049 222 K CA 0.970 57.119 56.287 -0.231 0.000 0.945 222 K CB -0.024 32.297 32.500 -0.299 0.000 0.724 222 K HN 0.708 nan 8.250 nan 0.000 0.440 223 T N 1.339 115.675 114.554 -0.364 0.000 2.881 223 T HA 0.412 4.761 4.350 -0.001 0.000 0.290 223 T C -0.860 173.676 174.700 -0.273 0.000 1.000 223 T CA -0.651 61.265 62.100 -0.306 0.000 0.978 223 T CB 2.596 71.222 68.868 -0.404 0.000 0.997 223 T HN -0.275 nan 8.240 nan 0.000 0.443 224 V N 3.427 123.242 119.914 -0.166 0.000 2.417 224 V HA 0.529 4.649 4.120 -0.001 0.000 0.291 224 V C -0.333 175.684 176.094 -0.128 0.000 1.024 224 V CA -0.731 61.472 62.300 -0.162 0.000 0.861 224 V CB 1.755 33.576 31.823 -0.004 0.000 0.985 224 V HN 0.734 nan 8.190 nan 0.000 0.436 225 V N 6.598 126.385 119.914 -0.211 0.000 2.305 225 V HA 0.435 4.555 4.120 -0.001 0.000 0.275 225 V C -0.089 176.014 176.094 0.014 0.000 1.020 225 V CA -0.276 61.982 62.300 -0.070 0.000 0.811 225 V CB 1.107 32.845 31.823 -0.141 0.000 1.031 225 V HN 0.690 nan 8.190 nan 0.000 0.439 226 I N 4.287 124.929 120.570 0.120 0.000 2.371 226 I HA 0.305 4.475 4.170 -0.001 0.000 0.290 226 I C 0.541 176.689 176.117 0.051 0.000 1.028 226 I CA -0.306 61.074 61.300 0.133 0.000 1.345 226 I CB 0.882 39.057 38.000 0.291 0.000 1.407 226 I HN 0.434 nan 8.210 nan 0.000 0.501 227 K N 4.485 124.836 120.400 -0.080 0.000 2.297 227 K HA 0.226 4.546 4.320 -0.001 0.000 0.286 227 K C 0.447 177.021 176.600 -0.044 0.000 1.053 227 K CA -0.169 55.981 56.287 -0.228 0.000 0.940 227 K CB 0.710 32.970 32.500 -0.401 0.000 1.019 227 K HN 0.663 nan 8.250 nan 0.000 0.475 228 T N -0.183 114.340 114.554 -0.052 0.000 3.308 228 T HA 0.248 4.598 4.350 -0.001 0.000 0.270 228 T C 1.092 175.764 174.700 -0.047 0.000 0.992 228 T CA -0.216 61.845 62.100 -0.066 0.000 0.931 228 T CB 0.241 69.023 68.868 -0.143 0.000 1.142 228 T HN 0.794 nan 8.240 nan 0.000 0.525 229 G N 3.222 112.005 108.800 -0.029 0.000 2.690 229 G HA2 -0.509 3.450 3.960 -0.001 0.000 0.334 229 G HA3 -0.509 3.450 3.960 -0.001 0.000 0.334 229 G C 1.010 175.912 174.900 0.004 0.000 1.250 229 G CA 1.013 46.109 45.100 -0.008 0.000 0.994 229 G HN 0.705 nan 8.290 nan 0.000 0.549 230 K N 0.943 121.344 120.400 0.000 0.000 2.218 230 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 230 K C 1.756 178.361 176.600 0.008 0.000 1.046 230 K CA 2.381 58.670 56.287 0.003 0.000 0.933 230 K CB -0.279 32.219 32.500 -0.003 0.000 0.728 230 K HN 0.489 nan 8.250 nan 0.000 0.454 231 D N -0.661 119.738 120.400 -0.002 0.000 2.328 231 D HA 0.123 4.762 4.640 -0.001 0.000 0.221 231 D C 1.012 177.346 176.300 0.056 0.000 1.072 231 D CA 0.815 54.821 54.000 0.010 0.000 0.850 231 D CB 0.516 41.295 40.800 -0.035 0.000 0.922 231 D HN 0.400 nan 8.370 nan 0.000 0.516 232 G N 1.071 109.916 108.800 0.074 0.000 2.650 232 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 232 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 232 G C 0.101 175.081 174.900 0.133 0.000 1.263 232 G CA 0.137 45.326 45.100 0.149 0.000 0.960 232 G HN 0.625 nan 8.290 nan 0.000 0.548 233 C N -2.324 117.088 119.300 0.187 0.000 3.239 233 C HA 0.814 5.274 4.460 -0.001 0.000 0.317 233 C C -0.819 174.316 174.990 0.242 0.000 1.310 233 C CA -0.815 58.310 59.018 0.179 0.000 1.371 233 C CB 1.145 29.047 27.740 0.271 0.000 1.714 233 C HN 1.715 nan 8.230 nan 0.000 0.473 234 F N 2.064 122.058 119.950 0.072 0.000 2.467 234 F HA 0.853 5.380 4.527 -0.000 0.000 0.336 234 F C -0.683 175.174 175.800 0.094 0.000 1.123 234 F CA -1.160 56.883 58.000 0.073 0.000 0.964 234 F CB 0.822 39.850 39.000 0.047 0.000 1.136 234 F HN 0.669 nan 8.300 nan 0.000 0.447 235 I N 5.691 125.968 120.570 -0.488 0.000 2.530 235 I HA 0.457 4.626 4.170 -0.001 0.000 0.297 235 I C -0.991 174.786 176.117 -0.568 0.000 1.011 235 I CA -0.970 60.133 61.300 -0.330 0.000 1.107 235 I CB 2.186 40.147 38.000 -0.064 0.000 1.285 235 I HN 0.555 nan 8.210 nan 0.000 0.436 236 K N 5.840 126.065 120.400 -0.291 0.000 2.513 236 K HA 0.562 4.882 4.320 -0.001 0.000 0.251 236 K C -1.303 175.245 176.600 -0.088 0.000 0.939 236 K CA -0.786 55.383 56.287 -0.197 0.000 0.793 236 K CB 2.213 34.678 32.500 -0.060 0.000 1.241 236 K HN 0.648 nan 8.250 nan 0.000 0.431 237 R N 3.518 123.975 120.500 -0.072 0.000 2.515 237 R HA 0.416 4.756 4.340 -0.001 0.000 0.291 237 R C 0.064 176.338 176.300 -0.043 0.000 1.046 237 R CA 0.396 56.458 56.100 -0.064 0.000 0.914 237 R CB 1.239 31.499 30.300 -0.067 0.000 1.191 237 R HN 0.867 nan 8.270 nan 0.000 0.435 238 G N 3.529 112.307 108.800 -0.036 0.000 2.591 238 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.298 238 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.298 238 G C -0.482 174.414 174.900 -0.008 0.000 1.195 238 G CA 0.556 45.642 45.100 -0.023 0.000 0.989 238 G HN 0.668 nan 8.290 nan 0.000 0.551 244 V N 3.232 123.224 119.914 0.131 0.000 2.349 244 V HA 0.292 4.412 4.120 -0.001 0.000 0.284 244 V C -2.362 173.841 176.094 0.182 0.000 1.014 244 V CA -2.033 60.348 62.300 0.135 0.000 0.826 244 V CB 1.314 33.228 31.823 0.152 0.000 1.009 244 V HN 0.576 nan 8.190 nan 0.000 0.431 245 P HA 0.153 nan 4.420 nan 0.000 0.267 245 P C 0.056 177.527 177.300 0.286 0.000 1.200 245 P CA 0.338 63.554 63.100 0.194 0.000 0.772 245 P CB 0.585 32.390 31.700 0.174 0.000 0.855 246 A N 3.065 125.993 122.820 0.180 0.000 2.327 246 A HA 0.211 4.531 4.320 -0.001 0.000 0.255 246 A C 0.011 177.564 177.584 -0.051 0.000 1.099 246 A CA -0.408 51.697 52.037 0.115 0.000 0.801 246 A CB -0.091 18.940 19.000 0.052 0.000 1.062 246 A HN 0.392 nan 8.150 nan 0.000 0.496 247 V N 0.963 120.672 119.914 -0.343 0.000 2.599 247 V HA 0.298 4.418 4.120 -0.001 0.000 0.300 247 V C 1.096 177.030 176.094 -0.268 0.000 1.034 247 V CA 0.446 62.343 62.300 -0.672 0.000 1.115 247 V CB 0.218 31.681 31.823 -0.600 0.000 0.934 247 V HN 1.064 nan 8.190 nan 0.000 0.485 248 A N 4.185 126.890 122.820 -0.193 0.000 2.322 248 A HA 0.630 4.950 4.320 -0.001 0.000 0.269 248 A C 1.468 179.011 177.584 -0.070 0.000 1.094 248 A CA 0.381 52.374 52.037 -0.074 0.000 0.807 248 A CB 0.329 19.320 19.000 -0.014 0.000 1.047 248 A HN 2.011 nan 8.150 nan 0.000 0.487 249 G N 0.504 109.280 108.800 -0.041 0.000 2.284 249 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.247 249 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.247 249 G C 0.323 175.202 174.900 -0.035 0.000 1.012 249 G CA 0.254 45.334 45.100 -0.033 0.000 0.618 249 G HN 0.842 nan 8.290 nan 0.000 0.521 250 I N 2.861 123.402 120.570 -0.049 0.000 2.683 250 I HA 0.305 4.474 4.170 -0.001 0.000 0.286 250 I C 1.070 177.171 176.117 -0.026 0.000 1.175 250 I CA 1.132 62.406 61.300 -0.043 0.000 1.429 250 I CB 0.836 38.802 38.000 -0.058 0.000 1.371 250 I HN 0.325 nan 8.210 nan 0.000 0.569 251 T N 3.726 118.268 114.554 -0.020 0.000 2.770 251 T HA 0.681 5.031 4.350 -0.001 0.000 0.297 251 T C -0.131 174.563 174.700 -0.010 0.000 0.997 251 T CA -0.932 61.161 62.100 -0.012 0.000 0.949 251 T CB 1.324 70.186 68.868 -0.010 0.000 0.941 251 T HN 0.640 nan 8.240 nan 0.000 0.457 252 A N 4.362 127.179 122.820 -0.005 0.000 2.409 252 A HA 0.557 4.877 4.320 -0.001 0.000 0.262 252 A C 1.250 178.835 177.584 0.002 0.000 1.113 252 A CA -0.829 51.207 52.037 -0.001 0.000 0.790 252 A CB -0.228 18.774 19.000 0.004 0.000 1.046 252 A HN 0.964 nan 8.150 nan 0.000 0.496 253 I N 1.032 121.604 120.570 0.003 0.000 2.162 253 I HA -0.010 4.159 4.170 -0.001 0.000 0.238 253 I C 0.482 176.605 176.117 0.010 0.000 1.076 253 I CA 1.311 62.614 61.300 0.005 0.000 1.353 253 I CB 0.016 38.019 38.000 0.005 0.000 1.063 253 I HN 0.829 nan 8.210 nan 0.000 0.408 254 D N -0.540 119.868 120.400 0.014 0.000 2.803 254 D HA 0.031 4.670 4.640 -0.001 0.000 0.218 254 D C -0.211 176.103 176.300 0.024 0.000 1.245 254 D CA -0.316 53.697 54.000 0.022 0.000 0.821 254 D CB 1.512 42.329 40.800 0.027 0.000 1.626 254 D HN 0.060 nan 8.370 nan 0.000 0.487 255 T N -0.621 113.950 114.554 0.029 0.000 3.244 255 T HA 0.202 4.551 4.350 -0.001 0.000 0.254 255 T C 0.996 175.716 174.700 0.033 0.000 1.024 255 T CA -0.491 61.626 62.100 0.029 0.000 0.920 255 T CB -0.403 68.481 68.868 0.027 0.000 1.042 255 T HN 0.372 nan 8.240 nan 0.000 0.572 256 I N 2.543 123.137 120.570 0.040 0.000 2.668 256 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 256 I C 1.744 177.878 176.117 0.029 0.000 1.168 256 I CA 1.157 62.482 61.300 0.042 0.000 1.424 256 I CB -0.630 37.405 38.000 0.060 0.000 1.377 256 I HN 0.660 nan 8.210 nan 0.000 0.560 257 G N 5.126 113.937 108.800 0.020 0.000 2.184 257 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 257 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 257 G C 1.196 176.112 174.900 0.026 0.000 0.975 257 G CA 0.805 45.914 45.100 0.016 0.000 0.642 257 G HN 0.837 nan 8.290 nan 0.000 0.536 258 A N 0.227 123.065 122.820 0.031 0.000 1.908 258 A HA 0.229 4.549 4.320 -0.001 0.000 0.218 258 A C 2.842 180.468 177.584 0.070 0.000 1.181 258 A CA 2.409 54.474 52.037 0.047 0.000 0.627 258 A CB -1.065 17.959 19.000 0.040 0.000 0.818 258 A HN 1.645 nan 8.150 nan 0.000 0.445 259 G N -0.285 108.539 108.800 0.039 0.000 2.422 259 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 259 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 259 G C 1.129 176.061 174.900 0.053 0.000 1.146 259 G CA 1.201 46.320 45.100 0.032 0.000 0.769 259 G HN 0.495 nan 8.290 nan 0.000 0.547 260 D N 0.698 121.114 120.400 0.026 0.000 2.144 260 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 260 D C 2.278 178.583 176.300 0.009 0.000 0.978 260 D CA 0.564 54.566 54.000 0.004 0.000 0.833 260 D CB -0.271 40.530 40.800 0.001 0.000 0.961 260 D HN 0.247 nan 8.370 nan 0.000 0.470 261 N N 0.123 118.844 118.700 0.035 0.000 2.142 261 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 261 N C 1.825 177.352 175.510 0.027 0.000 1.023 261 N CA 0.364 53.428 53.050 0.023 0.000 0.852 261 N CB -0.250 38.252 38.487 0.025 0.000 0.998 261 N HN 0.151 nan 8.380 nan 0.000 0.424 262 F N 2.206 122.117 119.950 -0.066 0.000 2.046 262 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 262 F C 2.434 178.152 175.800 -0.136 0.000 1.123 262 F CA 1.743 59.709 58.000 -0.056 0.000 1.199 262 F CB -0.410 38.566 39.000 -0.040 0.000 0.972 262 F HN -0.016 nan 8.300 nan 0.000 0.474 263 A N -0.394 122.409 122.820 -0.028 0.000 1.908 263 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 263 A C 2.313 179.720 177.584 -0.295 0.000 1.181 263 A CA 2.246 54.000 52.037 -0.472 0.000 0.627 263 A CB -1.343 17.354 19.000 -0.504 0.000 0.818 263 A HN 0.495 nan 8.150 nan 0.000 0.445 264 S N -0.466 115.147 115.700 -0.145 0.000 2.348 264 S HA -0.082 4.388 4.470 -0.001 0.000 0.221 264 S C 2.117 176.688 174.600 -0.048 0.000 1.033 264 S CA 1.235 59.389 58.200 -0.078 0.000 1.010 264 S CB -0.841 62.340 63.200 -0.030 0.000 0.891 264 S HN 0.793 nan 8.310 nan 0.000 0.442 265 G N 0.344 109.111 108.800 -0.056 0.000 2.422 265 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 265 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 265 G C 1.246 176.184 174.900 0.064 0.000 1.146 265 G CA 0.574 45.703 45.100 0.048 0.000 0.769 265 G HN 0.472 nan 8.290 nan 0.000 0.547 266 F N 1.025 120.807 119.950 -0.281 0.000 2.102 266 F HA 0.023 4.549 4.527 -0.000 0.000 0.298 266 F C 2.567 178.239 175.800 -0.212 0.000 1.105 266 F CA 1.206 59.050 58.000 -0.261 0.000 1.239 266 F CB -0.045 38.767 39.000 -0.313 0.000 0.991 266 F HN 0.065 nan 8.300 nan 0.000 0.474 267 I N -0.078 120.518 120.570 0.044 0.000 2.264 267 I HA -0.342 3.828 4.170 -0.001 0.000 0.248 267 I C 2.627 178.596 176.117 -0.247 0.000 1.111 267 I CA 1.134 62.397 61.300 -0.061 0.000 1.382 267 I CB -0.831 37.128 38.000 -0.067 0.000 1.060 267 I HN 0.224 nan 8.210 nan 0.000 0.418 268 A N 0.752 123.412 122.820 -0.267 0.000 1.877 268 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 268 A C 2.553 179.834 177.584 -0.505 0.000 1.186 268 A CA 1.938 53.680 52.037 -0.491 0.000 0.620 268 A CB -0.877 18.032 19.000 -0.153 0.000 0.822 268 A HN 0.430 nan 8.150 nan 0.000 0.443 269 A N -0.871 121.676 122.820 -0.455 0.000 1.933 269 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 269 A C 2.088 179.424 177.584 -0.414 0.000 1.175 269 A CA 1.694 53.414 52.037 -0.529 0.000 0.628 269 A CB -0.571 18.112 19.000 -0.529 0.000 0.814 269 A HN 0.465 nan 8.150 nan 0.000 0.444 270 L N -0.210 120.773 121.223 -0.399 0.000 2.012 270 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 270 L C 2.387 179.126 176.870 -0.218 0.000 1.073 270 L CA 1.712 56.368 54.840 -0.307 0.000 0.748 270 L CB -0.639 41.256 42.059 -0.274 0.000 0.891 270 L HN 0.422 nan 8.230 nan 0.000 0.431 271 L N -1.014 120.060 121.223 -0.249 0.000 2.191 271 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 271 L C 1.903 178.713 176.870 -0.099 0.000 1.103 271 L CA 0.960 55.697 54.840 -0.172 0.000 0.769 271 L CB -0.460 41.443 42.059 -0.261 0.000 0.908 271 L HN 0.354 nan 8.230 nan 0.000 0.438 272 E N -0.137 119.976 120.200 -0.146 0.000 2.489 272 E HA 0.084 4.433 4.350 -0.001 0.000 0.193 272 E C 1.269 177.799 176.600 -0.118 0.000 1.057 272 E CA 0.440 56.781 56.400 -0.098 0.000 0.866 272 E CB 0.231 29.843 29.700 -0.147 0.000 0.916 272 E HN 0.476 nan 8.360 nan 0.000 0.500 273 G N 2.339 111.065 108.800 -0.124 0.000 2.160 273 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.251 273 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.251 273 G C 0.066 174.894 174.900 -0.120 0.000 1.008 273 G CA 0.215 45.254 45.100 -0.102 0.000 0.724 273 G HN 0.169 nan 8.290 nan 0.000 0.514 274 K N 0.349 120.644 120.400 -0.174 0.000 2.219 274 K HA 0.329 4.649 4.320 -0.001 0.000 0.258 274 K C 0.956 177.465 176.600 -0.152 0.000 1.008 274 K CA -0.005 56.177 56.287 -0.176 0.000 0.928 274 K CB 0.392 32.746 32.500 -0.244 0.000 0.983 274 K HN 0.519 nan 8.250 nan 0.000 0.484 275 N N 0.733 119.362 118.700 -0.118 0.000 2.424 275 N HA -0.053 4.687 4.740 -0.001 0.000 0.257 275 N C 0.695 176.142 175.510 -0.104 0.000 1.250 275 N CA -0.359 52.641 53.050 -0.083 0.000 0.946 275 N CB 0.283 38.736 38.487 -0.057 0.000 1.175 275 N HN 0.389 nan 8.380 nan 0.000 0.477 276 L N -0.039 121.159 121.223 -0.042 0.000 2.043 276 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 276 L C 2.530 179.384 176.870 -0.027 0.000 1.075 276 L CA 1.777 56.615 54.840 -0.002 0.000 0.752 276 L CB -0.831 41.283 42.059 0.092 0.000 0.891 276 L HN 0.813 nan 8.230 nan 0.000 0.432 277 R N -0.668 119.813 120.500 -0.032 0.000 2.075 277 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 277 R C 2.121 178.374 176.300 -0.080 0.000 1.126 277 R CA 1.523 57.603 56.100 -0.032 0.000 0.963 277 R CB -0.121 30.156 30.300 -0.039 0.000 0.858 277 R HN 0.482 nan 8.270 nan 0.000 0.435 278 E N -0.311 119.822 120.200 -0.113 0.000 2.110 278 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 278 E C 2.105 178.597 176.600 -0.180 0.000 0.988 278 E CA 1.401 57.723 56.400 -0.130 0.000 0.804 278 E CB -0.073 29.546 29.700 -0.135 0.000 0.745 278 E HN 0.428 nan 8.360 nan 0.000 0.458 279 C N 0.680 119.783 119.300 -0.329 0.000 2.440 279 C HA -0.063 4.397 4.460 -0.001 0.000 0.278 279 C C 2.898 177.574 174.990 -0.524 0.000 1.295 279 C CA 0.754 59.381 59.018 -0.651 0.000 1.738 279 C CB -0.913 26.050 27.740 -1.296 0.000 1.987 279 C HN 0.519 nan 8.230 nan 0.000 0.492 280 A N 0.703 123.404 122.820 -0.199 0.000 1.902 280 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 280 A C 2.224 179.856 177.584 0.080 0.000 1.181 280 A CA 1.403 53.519 52.037 0.132 0.000 0.623 280 A CB -0.498 18.656 19.000 0.258 0.000 0.818 280 A HN 0.656 nan 8.150 nan 0.000 0.443 281 R N -2.151 118.357 120.500 0.013 0.000 2.081 281 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 281 R C 1.956 178.335 176.300 0.131 0.000 1.131 281 R CA 1.496 57.612 56.100 0.026 0.000 0.960 281 R CB -0.448 29.719 30.300 -0.222 0.000 0.856 281 R HN 0.543 nan 8.270 nan 0.000 0.436 282 F N 1.201 121.093 119.950 -0.097 0.000 2.134 282 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 282 F C 2.289 178.010 175.800 -0.132 0.000 1.097 282 F CA 1.323 59.262 58.000 -0.101 0.000 1.264 282 F CB -0.285 38.609 39.000 -0.177 0.000 1.001 282 F HN -0.002 nan 8.300 nan 0.000 0.479 283 A N 0.064 122.794 122.820 -0.149 0.000 1.898 283 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 283 A C 2.126 179.541 177.584 -0.282 0.000 1.181 283 A CA 1.778 53.539 52.037 -0.460 0.000 0.620 283 A CB -0.835 17.500 19.000 -1.108 0.000 0.819 283 A HN 0.426 nan 8.150 nan 0.000 0.442 284 N N 0.436 119.135 118.700 -0.002 0.000 2.166 284 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 284 N C 1.888 177.429 175.510 0.051 0.000 1.019 284 N CA 1.502 54.679 53.050 0.212 0.000 0.856 284 N CB -0.492 38.213 38.487 0.363 0.000 0.993 284 N HN 0.469 nan 8.380 nan 0.000 0.426 285 A N 0.343 123.160 122.820 -0.004 0.000 1.898 285 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 285 A C 2.376 179.843 177.584 -0.195 0.000 1.181 285 A CA 1.824 53.784 52.037 -0.127 0.000 0.620 285 A CB -0.948 17.975 19.000 -0.127 0.000 0.819 285 A HN 0.280 nan 8.150 nan 0.000 0.442 286 T N 0.371 114.764 114.554 -0.268 0.000 2.708 286 T HA -0.014 4.335 4.350 -0.001 0.000 0.266 286 T C 2.252 176.895 174.700 -0.094 0.000 1.037 286 T CA 1.628 63.592 62.100 -0.227 0.000 1.146 286 T CB -0.482 68.238 68.868 -0.248 0.000 0.865 286 T HN 0.580 nan 8.240 nan 0.000 0.435 287 A N 1.458 124.262 122.820 -0.027 0.000 1.933 287 A HA 0.156 4.475 4.320 -0.001 0.000 0.218 287 A C 2.642 180.236 177.584 0.017 0.000 1.175 287 A CA 1.833 53.902 52.037 0.053 0.000 0.628 287 A CB -1.103 18.019 19.000 0.202 0.000 0.814 287 A HN 0.505 nan 8.150 nan 0.000 0.444 288 A N 0.070 122.880 122.820 -0.017 0.000 1.883 288 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 288 A C 2.114 179.669 177.584 -0.050 0.000 1.186 288 A CA 1.579 53.587 52.037 -0.047 0.000 0.624 288 A CB -0.631 18.305 19.000 -0.107 0.000 0.822 288 A HN 0.500 nan 8.150 nan 0.000 0.444 289 I N 0.728 121.260 120.570 -0.064 0.000 2.286 289 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 289 I C 2.845 178.944 176.117 -0.030 0.000 1.115 289 I CA 1.649 62.917 61.300 -0.053 0.000 1.392 289 I CB -0.232 37.727 38.000 -0.067 0.000 1.065 289 I HN 0.548 nan 8.210 nan 0.000 0.418 290 S N 0.648 116.336 115.700 -0.020 0.000 2.428 290 S HA -0.101 4.368 4.470 -0.001 0.000 0.230 290 S C 1.916 176.518 174.600 0.003 0.000 1.014 290 S CA 0.968 59.166 58.200 -0.004 0.000 0.957 290 S CB -0.864 62.340 63.200 0.006 0.000 0.784 290 S HN 0.405 nan 8.310 nan 0.000 0.499 291 V N -0.775 119.140 119.914 0.001 0.000 3.217 291 V HA 0.302 4.422 4.120 -0.001 0.000 0.264 291 V C 1.889 177.983 176.094 -0.001 0.000 1.135 291 V CA 0.794 63.097 62.300 0.005 0.000 1.142 291 V CB -1.002 30.824 31.823 0.006 0.000 0.754 291 V HN 0.486 nan 8.190 nan 0.000 0.484 292 L N 0.488 121.706 121.223 -0.008 0.000 2.554 292 L HA 0.234 4.574 4.340 -0.001 0.000 0.226 292 L C 0.792 177.660 176.870 -0.004 0.000 1.137 292 L CA 0.281 55.115 54.840 -0.010 0.000 0.863 292 L CB 0.036 42.083 42.059 -0.019 0.000 0.985 292 L HN 0.363 nan 8.230 nan 0.000 0.451 293 S N -1.386 114.315 115.700 0.001 0.000 2.599 293 S HA 0.485 4.955 4.470 -0.001 0.000 0.294 293 S C -0.397 174.210 174.600 0.011 0.000 1.094 293 S CA -0.559 57.644 58.200 0.006 0.000 0.931 293 S CB 2.889 66.093 63.200 0.007 0.000 1.093 293 S HN -0.245 nan 8.310 nan 0.000 0.488 294 V N 1.895 121.817 119.914 0.014 0.000 2.546 294 V HA 0.737 4.857 4.120 -0.001 0.000 0.284 294 V C 0.733 176.841 176.094 0.024 0.000 1.050 294 V CA 0.683 62.994 62.300 0.018 0.000 0.981 294 V CB 0.218 32.050 31.823 0.015 0.000 0.990 294 V HN 1.276 nan 8.190 nan 0.000 0.474 295 G N 3.577 112.395 108.800 0.029 0.000 2.650 295 G HA2 0.260 4.220 3.960 -0.001 0.000 0.686 295 G HA3 0.260 4.220 3.960 -0.001 0.000 0.686 295 G C 0.410 175.327 174.900 0.029 0.000 1.205 295 G CA -0.079 45.041 45.100 0.033 0.000 0.781 295 G HN 1.222 nan 8.290 nan 0.000 0.648 296 A N 0.195 123.032 122.820 0.028 0.000 1.873 296 A HA 0.273 4.592 4.320 -0.001 0.000 0.215 296 A C 2.404 180.003 177.584 0.025 0.000 1.186 296 A CA 3.038 55.089 52.037 0.023 0.000 0.616 296 A CB -0.522 18.487 19.000 0.016 0.000 0.823 296 A HN 2.403 nan 8.150 nan 0.000 0.442 297 T N -4.351 110.222 114.554 0.031 0.000 3.176 297 T HA 0.201 4.551 4.350 -0.001 0.000 0.263 297 T C 1.113 175.839 174.700 0.043 0.000 1.021 297 T CA 0.732 62.857 62.100 0.042 0.000 0.905 297 T CB 0.089 68.996 68.868 0.066 0.000 1.057 297 T HN 0.206 nan 8.240 nan 0.000 0.558 298 T N 1.661 116.236 114.554 0.034 0.000 2.698 298 T HA 0.081 4.431 4.350 -0.001 0.000 0.260 298 T C 2.328 177.040 174.700 0.020 0.000 1.044 298 T CA 1.466 63.585 62.100 0.031 0.000 1.149 298 T CB -0.960 67.924 68.868 0.027 0.000 0.864 298 T HN 0.556 nan 8.240 nan 0.000 0.419 299 G N 1.579 110.386 108.800 0.012 0.000 2.514 299 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 299 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 299 G C 0.767 175.665 174.900 -0.004 0.000 1.198 299 G CA 0.571 45.672 45.100 0.001 0.000 0.780 299 G HN 0.464 nan 8.290 nan 0.000 0.565 300 V N 1.973 121.884 119.914 -0.004 0.000 2.242 300 V HA 0.095 4.215 4.120 -0.001 0.000 0.242 300 V C 1.284 177.381 176.094 0.005 0.000 1.240 300 V CA 0.323 62.618 62.300 -0.009 0.000 1.211 300 V CB 0.206 32.019 31.823 -0.016 0.000 1.338 300 V HN 0.395 nan 8.190 nan 0.000 0.499 301 K N 2.609 123.011 120.400 0.004 0.000 2.116 301 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 301 K C 0.993 177.597 176.600 0.006 0.000 1.052 301 K CA 1.601 57.893 56.287 0.008 0.000 0.952 301 K CB 0.156 32.660 32.500 0.007 0.000 0.729 301 K HN 0.858 nan 8.250 nan 0.000 0.446 302 N N -1.438 117.265 118.700 0.005 0.000 2.431 302 N HA 0.116 4.856 4.740 -0.001 0.000 0.137 302 N C 0.860 176.382 175.510 0.020 0.000 1.797 302 N CA -0.678 52.378 53.050 0.009 0.000 1.247 302 N CB 0.182 38.673 38.487 0.006 0.000 1.489 302 N HN -0.146 nan 8.380 nan 0.000 0.312 303 R N -1.657 118.858 120.500 0.026 0.000 2.769 303 R HA 0.248 4.587 4.340 -0.001 0.000 0.191 303 R C 1.371 177.697 176.300 0.043 0.000 0.881 303 R CA 0.041 56.173 56.100 0.053 0.000 1.133 303 R CB -0.196 30.154 30.300 0.085 0.000 1.607 303 R HN 0.190 nan 8.270 nan 0.000 0.613 304 K N 1.420 121.838 120.400 0.030 0.000 2.089 304 K HA -0.095 4.225 4.320 -0.001 0.000 0.210 304 K C 1.659 178.264 176.600 0.009 0.000 1.048 304 K CA 1.724 58.025 56.287 0.023 0.000 0.926 304 K CB -0.481 32.027 32.500 0.014 0.000 0.714 304 K HN 0.215 nan 8.250 nan 0.000 0.448 305 L N 0.370 121.591 121.223 -0.004 0.000 2.042 305 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 305 L C 2.412 179.256 176.870 -0.044 0.000 1.076 305 L CA 1.437 56.265 54.840 -0.021 0.000 0.749 305 L CB -1.115 40.930 42.059 -0.024 0.000 0.893 305 L HN 0.132 nan 8.230 nan 0.000 0.432 306 V N -0.282 119.591 119.914 -0.069 0.000 2.307 306 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 306 V C 2.396 178.428 176.094 -0.103 0.000 1.045 306 V CA 1.363 63.569 62.300 -0.157 0.000 1.024 306 V CB -0.483 31.151 31.823 -0.316 0.000 0.651 306 V HN 0.443 nan 8.190 nan 0.000 0.449 307 E N -0.160 120.039 120.200 -0.001 0.000 2.204 307 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 307 E C 2.298 178.923 176.600 0.042 0.000 0.990 307 E CA 1.186 57.630 56.400 0.073 0.000 0.821 307 E CB -0.129 29.636 29.700 0.109 0.000 0.750 307 E HN 0.688 nan 8.360 nan 0.000 0.477 308 Q N 0.337 120.147 119.800 0.015 0.000 2.123 308 Q HA -0.044 4.296 4.340 -0.001 0.000 0.199 308 Q C 2.341 178.345 176.000 0.008 0.000 0.966 308 Q CA 0.608 56.419 55.803 0.012 0.000 0.845 308 Q CB -0.003 28.737 28.738 0.002 0.000 0.907 308 Q HN 0.308 nan 8.270 nan 0.000 0.439 309 L N 0.574 121.789 121.223 -0.014 0.000 2.131 309 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 309 L C 1.958 178.843 176.870 0.025 0.000 1.092 309 L CA 0.565 55.389 54.840 -0.026 0.000 0.759 309 L CB -0.057 41.957 42.059 -0.075 0.000 0.903 309 L HN 0.297 nan 8.230 nan 0.000 0.435 310 L N 0.285 121.543 121.223 0.057 0.000 2.131 310 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 310 L C 2.425 179.371 176.870 0.128 0.000 1.092 310 L CA 1.725 56.651 54.840 0.143 0.000 0.759 310 L CB -0.772 41.365 42.059 0.129 0.000 0.903 310 L HN 0.409 nan 8.230 nan 0.000 0.435 311 E N -1.004 119.243 120.200 0.078 0.000 2.427 311 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 311 E C 0.679 177.318 176.600 0.065 0.000 1.028 311 E CA 0.690 57.127 56.400 0.062 0.000 0.864 311 E CB -0.096 29.628 29.700 0.040 0.000 0.813 311 E HN 0.532 nan 8.360 nan 0.000 0.514 312 E N -0.284 119.959 120.200 0.071 0.000 2.734 312 E HA 0.062 4.411 4.350 -0.001 0.000 0.211 312 E C 0.070 176.714 176.600 0.074 0.000 0.991 312 E CA -0.359 56.074 56.400 0.056 0.000 1.065 312 E CB 0.073 29.784 29.700 0.018 0.000 1.047 312 E HN 0.201 nan 8.360 nan 0.000 0.470 313 Y N 2.174 122.473 120.300 -0.002 0.000 2.271 313 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 313 Y C 1.068 176.971 175.900 0.006 0.000 1.189 313 Y CA 1.211 59.311 58.100 0.000 0.000 1.229 313 Y CB 0.369 38.832 38.460 0.006 0.000 0.973 313 Y HN 0.047 nan 8.280 nan 0.000 0.537 314 E N 0.000 120.302 120.200 0.170 0.000 2.725 314 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 314 E CA 0.000 56.465 56.400 0.108 0.000 0.976 314 E CB 0.000 29.759 29.700 0.099 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440