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 1bpx_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAPQETLNGG ITDMLTELAN FEKNVSQAIH KYNAYRKAAS VIAKYPHKIK DATA SEQUENCE SGAEAKKLPG VGTKIAEKID EFLATGKLRK LEKIRQDDTS SSINFLTRVS DATA SEQUENCE GIGPSAARKF VDEGIKTLED LRKNEDKLNH HQRIGLKYFG DFEKRIPREE DATA SEQUENCE MLQMQDIVLN EVKKVDSEYI ATVCGSFRRG AESSGDMDVL LTHPSFTSES DATA SEQUENCE TKQPKLLHQV VEQLQKVHFI TDTLSKGETK FMGVCQLPSK NDEKEYPHRR DATA SEQUENCE IDIRLIPKDQ YYCGVLYFTG SDIFNKNMRA HALEKGFTIN EYTIRPLGVT DATA SEQUENCE GVAGEPLPVD SEKDIFDYIQ WKYREPKDRS E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.598 176.600 -0.003 0.000 0.988 5 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 5 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 6 A N 5.197 128.013 122.820 -0.007 0.000 2.442 6 A HA 0.578 5.087 4.320 0.315 0.000 0.284 6 A C -2.491 175.084 177.584 -0.014 0.000 1.058 6 A CA -0.952 51.082 52.037 -0.005 0.000 0.738 6 A CB 1.113 20.120 19.000 0.012 0.000 1.242 6 A HN 0.602 nan 8.150 nan 0.000 0.421 7 P HA 0.016 nan 4.420 nan 0.000 0.203 7 P C 0.816 178.106 177.300 -0.018 0.000 1.206 7 P CA 1.328 64.407 63.100 -0.035 0.000 0.896 7 P CB -0.131 31.527 31.700 -0.069 0.000 0.728 8 Q N -0.992 118.798 119.800 -0.017 0.000 2.143 8 Q HA -0.366 4.163 4.340 0.315 0.000 0.194 8 Q C 1.077 177.085 176.000 0.013 0.000 0.692 8 Q CA 1.955 57.760 55.803 0.003 0.000 1.479 8 Q CB -2.129 26.619 28.738 0.017 0.000 1.858 8 Q HN 0.403 nan 8.270 nan 0.000 0.667 9 E N 0.679 120.886 120.200 0.011 0.000 2.004 9 E HA -0.104 4.435 4.350 0.315 0.000 0.193 9 E C 1.741 178.360 176.600 0.031 0.000 0.985 9 E CA 1.552 57.965 56.400 0.021 0.000 0.832 9 E CB -0.255 29.458 29.700 0.021 0.000 0.787 9 E HN 0.459 nan 8.360 nan 0.000 0.466 10 T N 0.981 115.551 114.554 0.027 0.000 3.139 10 T HA -0.073 4.466 4.350 0.315 0.000 0.267 10 T C 1.616 176.342 174.700 0.044 0.000 1.164 10 T CA 0.258 62.379 62.100 0.036 0.000 1.075 10 T CB -0.195 68.689 68.868 0.027 0.000 0.904 10 T HN 0.026 nan 8.240 nan 0.000 0.540 11 L N 0.314 121.559 121.223 0.037 0.000 1.972 11 L HA 0.190 4.718 4.340 0.315 0.000 0.209 11 L C 1.363 178.276 176.870 0.072 0.000 1.125 11 L CA 1.406 56.271 54.840 0.042 0.000 0.784 11 L CB -0.093 41.976 42.059 0.016 0.000 0.902 11 L HN 0.265 nan 8.230 nan 0.000 0.444 12 N N -0.984 117.757 118.700 0.067 0.000 2.291 12 N HA 0.111 5.040 4.740 0.315 0.000 0.244 12 N C 1.071 176.594 175.510 0.023 0.000 1.216 12 N CA 0.339 53.429 53.050 0.067 0.000 0.879 12 N CB 0.901 39.445 38.487 0.096 0.000 1.167 12 N HN 0.288 nan 8.380 nan 0.000 0.515 13 G N 0.670 109.490 108.800 0.033 0.000 2.442 13 G HA2 -0.240 3.908 3.960 0.315 0.000 0.219 13 G HA3 -0.240 3.908 3.960 0.315 0.000 0.219 13 G C 1.583 176.476 174.900 -0.011 0.000 1.141 13 G CA 0.970 46.081 45.100 0.018 0.000 0.763 13 G HN 0.387 nan 8.290 nan 0.000 0.554 14 G N 1.025 109.845 108.800 0.033 0.000 2.505 14 G HA2 -0.246 3.903 3.960 0.315 0.000 0.220 14 G HA3 -0.246 3.903 3.960 0.315 0.000 0.220 14 G C 1.755 176.339 174.900 -0.527 0.000 1.145 14 G CA 1.045 46.168 45.100 0.037 0.000 0.761 14 G HN 0.467 nan 8.290 nan 0.000 0.571 15 I N 0.802 121.038 120.570 -0.557 0.000 2.206 15 I HA -0.110 4.249 4.170 0.315 0.000 0.239 15 I C 3.085 179.044 176.117 -0.263 0.000 1.078 15 I CA 1.627 62.605 61.300 -0.536 0.000 1.367 15 I CB -0.576 37.250 38.000 -0.290 0.000 1.078 15 I HN 0.146 nan 8.210 nan 0.000 0.413 16 T N -0.412 114.057 114.554 -0.141 0.000 2.759 16 T HA -0.189 4.349 4.350 0.315 0.000 0.269 16 T C 1.445 176.107 174.700 -0.063 0.000 1.042 16 T CA 1.578 63.637 62.100 -0.068 0.000 1.140 16 T CB -0.439 68.411 68.868 -0.030 0.000 0.864 16 T HN 0.242 nan 8.240 nan 0.000 0.455 17 D N 1.721 122.077 120.400 -0.074 0.000 2.084 17 D HA -0.067 4.762 4.640 0.315 0.000 0.194 17 D C 2.257 178.522 176.300 -0.058 0.000 0.990 17 D CA 1.332 55.306 54.000 -0.042 0.000 0.826 17 D CB -0.529 40.264 40.800 -0.011 0.000 0.971 17 D HN 0.575 nan 8.370 nan 0.000 0.453 18 M N -0.305 119.220 119.600 -0.124 0.000 2.082 18 M HA -0.157 4.512 4.480 0.315 0.000 0.258 18 M C 2.027 178.260 176.300 -0.111 0.000 1.069 18 M CA 1.605 56.837 55.300 -0.113 0.000 1.102 18 M CB -0.715 31.771 32.600 -0.189 0.000 1.336 18 M HN -0.048 nan 8.290 nan 0.000 0.404 19 L N 0.562 121.728 121.223 -0.096 0.000 2.042 19 L HA -0.171 4.358 4.340 0.315 0.000 0.210 19 L C 2.669 179.494 176.870 -0.075 0.000 1.076 19 L CA 2.084 56.899 54.840 -0.042 0.000 0.749 19 L CB -1.517 40.571 42.059 0.049 0.000 0.893 19 L HN 0.518 nan 8.230 nan 0.000 0.432 20 T N -1.401 113.132 114.554 -0.035 0.000 2.746 20 T HA -0.232 4.307 4.350 0.315 0.000 0.267 20 T C 1.731 176.431 174.700 0.000 0.000 1.039 20 T CA 1.351 63.450 62.100 -0.002 0.000 1.142 20 T CB -0.181 68.698 68.868 0.018 0.000 0.866 20 T HN 0.318 nan 8.240 nan 0.000 0.444 21 E N 0.296 120.482 120.200 -0.023 0.000 2.058 21 E HA -0.126 4.413 4.350 0.315 0.000 0.194 21 E C 1.951 178.529 176.600 -0.037 0.000 0.997 21 E CA 0.756 57.157 56.400 0.001 0.000 0.801 21 E CB -0.158 29.534 29.700 -0.013 0.000 0.746 21 E HN 0.157 nan 8.360 nan 0.000 0.450 22 L N 0.536 121.628 121.223 -0.218 0.000 2.012 22 L HA -0.194 4.335 4.340 0.315 0.000 0.210 22 L C 2.310 178.955 176.870 -0.375 0.000 1.073 22 L CA 2.117 56.648 54.840 -0.514 0.000 0.748 22 L CB -1.352 40.013 42.059 -1.157 0.000 0.891 22 L HN 0.183 nan 8.230 nan 0.000 0.431 23 A N -0.539 122.148 122.820 -0.223 0.000 1.865 23 A HA -0.248 4.261 4.320 0.315 0.000 0.217 23 A C 2.187 179.952 177.584 0.301 0.000 1.191 23 A CA 1.944 54.045 52.037 0.108 0.000 0.623 23 A CB -0.725 18.346 19.000 0.119 0.000 0.826 23 A HN 0.497 nan 8.150 nan 0.000 0.444 24 N N -0.778 118.064 118.700 0.237 0.000 2.036 24 N HA -0.203 4.726 4.740 0.315 0.000 0.195 24 N C 1.462 177.076 175.510 0.174 0.000 1.037 24 N CA 1.811 54.980 53.050 0.200 0.000 0.855 24 N CB -0.752 37.825 38.487 0.150 0.000 1.033 24 N HN 0.504 nan 8.380 nan 0.000 0.423 25 F N 2.490 122.445 119.950 0.007 0.000 2.184 25 F HA -0.191 4.525 4.527 0.314 0.000 0.301 25 F C 2.080 177.885 175.800 0.008 0.000 1.076 25 F CA 1.399 59.395 58.000 -0.005 0.000 1.295 25 F CB -0.072 38.907 39.000 -0.035 0.000 1.026 25 F HN 0.033 nan 8.300 nan 0.000 0.494 26 E N 0.485 120.901 120.200 0.360 0.000 2.046 26 E HA -0.183 4.355 4.350 0.315 0.000 0.190 26 E C 2.196 178.860 176.600 0.107 0.000 0.982 26 E CA 0.967 57.535 56.400 0.280 0.000 0.800 26 E CB -0.498 29.397 29.700 0.324 0.000 0.756 26 E HN 0.467 nan 8.360 nan 0.000 0.449 27 K N 1.171 121.611 120.400 0.067 0.000 1.965 27 K HA -0.176 4.333 4.320 0.315 0.000 0.218 27 K C 1.890 178.410 176.600 -0.132 0.000 1.048 27 K CA 1.982 58.192 56.287 -0.128 0.000 0.960 27 K CB -0.147 32.129 32.500 -0.373 0.000 0.732 27 K HN 0.023 nan 8.250 nan 0.000 0.444 28 N N -0.337 118.289 118.700 -0.123 0.000 2.039 28 N HA -0.159 4.770 4.740 0.315 0.000 0.193 28 N C 1.792 177.214 175.510 -0.147 0.000 1.044 28 N CA 1.640 54.618 53.050 -0.119 0.000 0.847 28 N CB -0.038 38.402 38.487 -0.079 0.000 1.030 28 N HN 0.003 nan 8.380 nan 0.000 0.422 29 V N -0.090 119.692 119.914 -0.221 0.000 2.535 29 V HA -0.051 4.258 4.120 0.315 0.000 0.246 29 V C 2.047 177.967 176.094 -0.290 0.000 1.045 29 V CA 1.346 63.441 62.300 -0.342 0.000 1.058 29 V CB -0.255 31.145 31.823 -0.705 0.000 0.689 29 V HN 0.229 nan 8.190 nan 0.000 0.461 30 S N -0.902 114.670 115.700 -0.213 0.000 2.371 30 S HA -0.084 4.575 4.470 0.315 0.000 0.221 30 S C 0.919 175.500 174.600 -0.032 0.000 1.036 30 S CA 0.845 59.006 58.200 -0.064 0.000 0.965 30 S CB -0.119 63.130 63.200 0.080 0.000 0.845 30 S HN 0.750 nan 8.310 nan 0.000 0.475 31 Q N -1.372 118.401 119.800 -0.044 0.000 2.498 31 Q HA -0.146 4.382 4.340 0.315 0.000 0.270 31 Q C -0.312 175.671 176.000 -0.028 0.000 0.936 31 Q CA 0.489 56.261 55.803 -0.053 0.000 1.078 31 Q CB -2.245 26.457 28.738 -0.059 0.000 1.322 31 Q HN 0.486 nan 8.270 nan 0.000 0.582 32 A N 0.657 123.483 122.820 0.010 0.000 2.654 32 A HA 0.560 5.068 4.320 0.315 0.000 0.345 32 A C 0.912 178.518 177.584 0.037 0.000 1.368 32 A CA -0.494 51.572 52.037 0.047 0.000 0.895 32 A CB 0.006 19.085 19.000 0.133 0.000 1.143 32 A HN 0.243 nan 8.150 nan 0.000 0.490 33 I N 1.010 121.502 120.570 -0.130 0.000 2.226 33 I HA -0.188 4.171 4.170 0.315 0.000 0.245 33 I C 2.147 178.318 176.117 0.090 0.000 1.100 33 I CA 1.400 62.653 61.300 -0.078 0.000 1.374 33 I CB -0.822 37.060 38.000 -0.198 0.000 1.057 33 I HN 0.636 nan 8.210 nan 0.000 0.413 34 H N 1.827 120.994 119.070 0.163 0.000 2.353 34 H HA -0.116 4.628 4.556 0.314 0.000 0.298 34 H C 2.101 177.502 175.328 0.121 0.000 1.103 34 H CA 1.354 57.472 56.048 0.118 0.000 1.293 34 H CB -0.421 29.388 29.762 0.077 0.000 1.372 34 H HN 0.395 nan 8.280 nan 0.000 0.501 35 K N 0.049 120.616 120.400 0.279 0.000 2.155 35 K HA -0.134 4.375 4.320 0.315 0.000 0.203 35 K C 2.225 179.050 176.600 0.375 0.000 1.052 35 K CA 0.942 57.390 56.287 0.268 0.000 0.948 35 K CB -0.216 32.456 32.500 0.287 0.000 0.728 35 K HN 0.356 nan 8.250 nan 0.000 0.448 36 Y N 2.054 122.478 120.300 0.207 0.000 2.153 36 Y HA -0.123 4.615 4.550 0.314 0.000 0.289 36 Y C 1.566 177.567 175.900 0.169 0.000 1.127 36 Y CA 1.543 59.755 58.100 0.187 0.000 1.131 36 Y CB -0.556 37.962 38.460 0.097 0.000 0.995 36 Y HN 0.026 nan 8.280 nan 0.000 0.505 37 N N 0.542 119.215 118.700 -0.046 0.000 2.149 37 N HA -0.194 4.735 4.740 0.315 0.000 0.188 37 N C 1.986 177.450 175.510 -0.077 0.000 1.019 37 N CA 1.407 54.370 53.050 -0.145 0.000 0.857 37 N CB -0.334 38.208 38.487 0.092 0.000 0.997 37 N HN 0.553 nan 8.380 nan 0.000 0.426 38 A N 0.317 123.138 122.820 0.001 0.000 1.858 38 A HA -0.152 4.357 4.320 0.315 0.000 0.216 38 A C 1.734 179.259 177.584 -0.097 0.000 1.190 38 A CA 1.200 53.199 52.037 -0.064 0.000 0.617 38 A CB -1.047 17.892 19.000 -0.102 0.000 0.827 38 A HN 0.326 nan 8.150 nan 0.000 0.443 39 Y N 1.067 121.334 120.300 -0.054 0.000 2.224 39 Y HA -0.249 4.490 4.550 0.314 0.000 0.289 39 Y C 2.726 178.561 175.900 -0.108 0.000 1.146 39 Y CA 1.859 59.920 58.100 -0.065 0.000 1.182 39 Y CB -0.240 38.201 38.460 -0.032 0.000 0.983 39 Y HN 0.431 nan 8.280 nan 0.000 0.524 40 R N 0.977 121.462 120.500 -0.026 0.000 2.070 40 R HA -0.195 4.333 4.340 0.315 0.000 0.232 40 R C 2.215 178.477 176.300 -0.063 0.000 1.138 40 R CA 1.719 57.752 56.100 -0.112 0.000 0.936 40 R CB -0.962 29.154 30.300 -0.306 0.000 0.839 40 R HN 0.256 nan 8.270 nan 0.000 0.429 41 K N 1.512 121.870 120.400 -0.071 0.000 2.052 41 K HA -0.240 4.269 4.320 0.315 0.000 0.215 41 K C 2.193 178.769 176.600 -0.039 0.000 1.053 41 K CA 2.125 58.384 56.287 -0.048 0.000 0.934 41 K CB -0.360 32.110 32.500 -0.050 0.000 0.717 41 K HN 0.279 nan 8.250 nan 0.000 0.450 42 A N 1.202 123.992 122.820 -0.050 0.000 1.851 42 A HA -0.117 4.392 4.320 0.315 0.000 0.216 42 A C 2.496 180.063 177.584 -0.028 0.000 1.195 42 A CA 2.505 54.511 52.037 -0.053 0.000 0.622 42 A CB -1.191 17.764 19.000 -0.075 0.000 0.831 42 A HN 0.605 nan 8.150 nan 0.000 0.444 43 A N 0.303 123.120 122.820 -0.005 0.000 1.915 43 A HA -0.247 4.262 4.320 0.315 0.000 0.220 43 A C 2.512 180.094 177.584 -0.003 0.000 1.198 43 A CA 3.146 55.182 52.037 -0.002 0.000 0.647 43 A CB -1.282 17.721 19.000 0.005 0.000 0.825 43 A HN 0.998 nan 8.150 nan 0.000 0.456 44 S N 0.214 115.911 115.700 -0.005 0.000 2.344 44 S HA -0.209 4.450 4.470 0.315 0.000 0.217 44 S C 1.960 176.572 174.600 0.021 0.000 1.033 44 S CA 2.062 60.267 58.200 0.007 0.000 1.017 44 S CB -1.722 61.481 63.200 0.005 0.000 0.941 44 S HN 1.317 nan 8.310 nan 0.000 0.430 45 V N 2.483 122.404 119.914 0.013 0.000 2.324 45 V HA -0.176 4.133 4.120 0.315 0.000 0.250 45 V C 2.450 178.574 176.094 0.050 0.000 1.060 45 V CA 1.883 64.199 62.300 0.026 0.000 1.042 45 V CB -1.343 30.480 31.823 -0.001 0.000 0.650 45 V HN 0.686 nan 8.190 nan 0.000 0.450 46 I N 0.761 121.340 120.570 0.015 0.000 2.493 46 I HA 0.059 4.418 4.170 0.315 0.000 0.254 46 I C 2.487 178.673 176.117 0.115 0.000 1.160 46 I CA 1.725 63.050 61.300 0.042 0.000 1.445 46 I CB -0.642 37.345 38.000 -0.021 0.000 1.086 46 I HN 0.279 nan 8.210 nan 0.000 0.433 47 A N 1.697 124.557 122.820 0.066 0.000 1.877 47 A HA -0.182 4.327 4.320 0.315 0.000 0.216 47 A C 2.373 180.001 177.584 0.072 0.000 1.186 47 A CA 1.764 53.836 52.037 0.059 0.000 0.620 47 A CB -0.611 18.410 19.000 0.035 0.000 0.822 47 A HN 0.480 nan 8.150 nan 0.000 0.443 48 K N -1.656 118.792 120.400 0.081 0.000 2.283 48 K HA -0.103 4.406 4.320 0.315 0.000 0.202 48 K C 0.112 176.774 176.600 0.104 0.000 1.048 48 K CA 0.361 56.694 56.287 0.077 0.000 0.948 48 K CB -0.230 32.316 32.500 0.076 0.000 0.742 48 K HN 0.588 nan 8.250 nan 0.000 0.458 49 Y N 3.633 123.935 120.300 0.002 0.000 2.637 49 Y HA 0.044 4.782 4.550 0.313 0.000 0.350 49 Y C -1.857 174.033 175.900 -0.015 0.000 1.069 49 Y CA -2.522 55.585 58.100 0.013 0.000 1.397 49 Y CB 0.768 39.251 38.460 0.038 0.000 1.163 49 Y HN -0.023 nan 8.280 nan 0.000 0.527 50 P HA -0.118 nan 4.420 nan 0.000 0.261 50 P C -0.870 175.789 177.300 -1.069 0.000 1.277 50 P CA 1.419 64.101 63.100 -0.697 0.000 0.748 50 P CB -0.223 31.123 31.700 -0.589 0.000 1.062 51 H N -1.444 117.229 119.070 -0.662 0.000 2.980 51 H HA 0.260 5.005 4.556 0.315 0.000 0.367 51 H C -0.104 175.186 175.328 -0.064 0.000 1.206 51 H CA -0.975 54.877 56.048 -0.328 0.000 1.126 51 H CB 1.796 31.382 29.762 -0.293 0.000 1.838 51 H HN -0.198 nan 8.280 nan 0.000 0.552 52 K N 2.795 123.276 120.400 0.135 0.000 2.167 52 K HA 0.158 4.667 4.320 0.315 0.000 0.275 52 K C 0.275 176.990 176.600 0.193 0.000 1.103 52 K CA -0.199 56.168 56.287 0.133 0.000 0.963 52 K CB -0.476 32.081 32.500 0.094 0.000 1.243 52 K HN 0.402 nan 8.250 nan 0.000 0.407 53 I N 3.424 124.150 120.570 0.259 0.000 3.110 53 I HA -0.238 4.121 4.170 0.315 0.000 0.305 53 I C 1.236 177.447 176.117 0.156 0.000 1.232 53 I CA 1.160 62.608 61.300 0.246 0.000 1.431 53 I CB 0.259 38.377 38.000 0.196 0.000 1.320 53 I HN 0.576 nan 8.210 nan 0.000 0.583 54 K N 2.577 123.048 120.400 0.120 0.000 2.554 54 K HA 0.211 4.720 4.320 0.315 0.000 0.211 54 K C -0.473 176.170 176.600 0.072 0.000 1.226 54 K CA 0.047 56.388 56.287 0.090 0.000 1.025 54 K CB 0.784 33.328 32.500 0.072 0.000 1.021 54 K HN 0.827 nan 8.250 nan 0.000 0.600 55 S N -2.259 113.481 115.700 0.066 0.000 2.663 55 S HA 0.267 4.926 4.470 0.315 0.000 0.264 55 S C 0.794 175.412 174.600 0.030 0.000 1.112 55 S CA -0.465 57.764 58.200 0.048 0.000 0.823 55 S CB 0.548 63.768 63.200 0.034 0.000 1.111 55 S HN 0.026 nan 8.310 nan 0.000 0.476 56 G N 0.654 109.466 108.800 0.020 0.000 2.394 56 G HA2 0.224 4.373 3.960 0.315 0.000 0.214 56 G HA3 0.224 4.373 3.960 0.315 0.000 0.214 56 G C 1.582 176.470 174.900 -0.019 0.000 1.176 56 G CA 1.115 46.215 45.100 -0.001 0.000 0.786 56 G HN 1.400 nan 8.290 nan 0.000 0.533 57 A N 1.087 123.902 122.820 -0.009 0.000 1.903 57 A HA -0.206 4.303 4.320 0.315 0.000 0.219 57 A C 2.143 179.712 177.584 -0.026 0.000 1.191 57 A CA 2.355 54.383 52.037 -0.015 0.000 0.638 57 A CB -0.699 18.298 19.000 -0.005 0.000 0.823 57 A HN 0.512 nan 8.150 nan 0.000 0.451 58 E N -0.441 119.750 120.200 -0.016 0.000 2.070 58 E HA -0.164 4.375 4.350 0.315 0.000 0.197 58 E C 2.058 178.599 176.600 -0.098 0.000 1.004 58 E CA 1.410 57.798 56.400 -0.020 0.000 0.805 58 E CB -0.294 29.424 29.700 0.030 0.000 0.744 58 E HN 0.563 nan 8.360 nan 0.000 0.451 59 A N 0.780 123.531 122.820 -0.115 0.000 1.970 59 A HA -0.095 4.414 4.320 0.315 0.000 0.216 59 A C 2.035 179.529 177.584 -0.150 0.000 1.170 59 A CA 1.176 53.096 52.037 -0.194 0.000 0.645 59 A CB -0.353 18.558 19.000 -0.148 0.000 0.816 59 A HN 0.188 nan 8.150 nan 0.000 0.447 60 K N 0.558 120.903 120.400 -0.091 0.000 2.127 60 K HA -0.264 4.245 4.320 0.315 0.000 0.208 60 K C 2.086 178.640 176.600 -0.077 0.000 1.047 60 K CA 1.940 58.183 56.287 -0.074 0.000 0.927 60 K CB -0.189 32.281 32.500 -0.051 0.000 0.716 60 K HN 0.565 nan 8.250 nan 0.000 0.450 61 K N 0.415 120.766 120.400 -0.082 0.000 2.218 61 K HA -0.150 4.358 4.320 0.315 0.000 0.205 61 K C 0.272 176.821 176.600 -0.085 0.000 1.046 61 K CA 0.710 56.955 56.287 -0.070 0.000 0.933 61 K CB -0.019 32.442 32.500 -0.066 0.000 0.728 61 K HN 0.014 nan 8.250 nan 0.000 0.454 62 L N 2.338 123.482 121.223 -0.131 0.000 2.439 62 L HA 0.184 4.713 4.340 0.315 0.000 0.269 62 L C -2.207 174.614 176.870 -0.081 0.000 1.179 62 L CA -1.949 52.816 54.840 -0.126 0.000 0.828 62 L CB 0.360 42.302 42.059 -0.195 0.000 1.106 62 L HN 0.094 nan 8.230 nan 0.000 0.467 63 P HA 0.272 nan 4.420 nan 0.000 0.266 63 P C 0.621 177.892 177.300 -0.050 0.000 1.586 63 P CA 0.236 63.309 63.100 -0.043 0.000 1.088 63 P CB 0.852 32.538 31.700 -0.023 0.000 1.584 64 G N 1.951 110.714 108.800 -0.062 0.000 3.006 64 G HA2 -0.132 4.017 3.960 0.315 0.000 0.195 64 G HA3 -0.132 4.017 3.960 0.315 0.000 0.195 64 G C -0.204 174.640 174.900 -0.093 0.000 1.034 64 G CA -0.383 44.675 45.100 -0.071 0.000 0.807 64 G HN 0.370 nan 8.290 nan 0.000 0.469 65 V N 1.450 121.308 119.914 -0.092 0.000 2.834 65 V HA 0.757 5.066 4.120 0.315 0.000 0.301 65 V C 1.043 177.083 176.094 -0.091 0.000 1.066 65 V CA 0.791 63.030 62.300 -0.101 0.000 1.052 65 V CB 1.116 32.874 31.823 -0.107 0.000 1.021 65 V HN 1.067 nan 8.190 nan 0.000 0.480 66 G N 0.936 109.681 108.800 -0.092 0.000 2.731 66 G HA2 0.387 4.536 3.960 0.315 0.000 0.309 66 G HA3 0.387 4.536 3.960 0.315 0.000 0.309 66 G C 0.514 175.377 174.900 -0.063 0.000 1.273 66 G CA 0.509 45.563 45.100 -0.076 0.000 0.798 66 G HN 0.621 nan 8.290 nan 0.000 0.509 67 T N -0.216 114.307 114.554 -0.052 0.000 2.570 67 T HA -0.169 4.370 4.350 0.315 0.000 0.266 67 T C 2.248 176.931 174.700 -0.030 0.000 1.071 67 T CA 2.644 64.723 62.100 -0.036 0.000 1.172 67 T CB -0.537 68.315 68.868 -0.026 0.000 0.864 67 T HN 0.440 nan 8.240 nan 0.000 0.421 68 K N 0.060 120.438 120.400 -0.037 0.000 2.026 68 K HA 0.039 4.548 4.320 0.315 0.000 0.208 68 K C 2.380 178.973 176.600 -0.012 0.000 1.048 68 K CA 1.569 57.845 56.287 -0.018 0.000 0.929 68 K CB -0.361 32.131 32.500 -0.013 0.000 0.713 68 K HN 0.396 nan 8.250 nan 0.000 0.439 69 I N 1.290 121.828 120.570 -0.052 0.000 2.208 69 I HA -0.300 4.059 4.170 0.315 0.000 0.245 69 I C 2.455 178.563 176.117 -0.015 0.000 1.097 69 I CA 1.253 62.532 61.300 -0.035 0.000 1.363 69 I CB -0.282 37.655 38.000 -0.106 0.000 1.051 69 I HN 0.182 nan 8.210 nan 0.000 0.413 70 A N -0.074 122.729 122.820 -0.029 0.000 2.014 70 A HA -0.168 4.341 4.320 0.315 0.000 0.218 70 A C 2.178 179.767 177.584 0.008 0.000 1.163 70 A CA 1.215 53.242 52.037 -0.016 0.000 0.652 70 A CB -0.451 18.532 19.000 -0.028 0.000 0.808 70 A HN 0.431 nan 8.150 nan 0.000 0.449 71 E N 0.379 120.585 120.200 0.010 0.000 2.051 71 E HA -0.210 4.329 4.350 0.315 0.000 0.192 71 E C 1.908 178.534 176.600 0.043 0.000 0.991 71 E CA 1.361 57.774 56.400 0.023 0.000 0.799 71 E CB -0.220 29.492 29.700 0.020 0.000 0.748 71 E HN 0.576 nan 8.360 nan 0.000 0.449 72 K N 0.792 121.222 120.400 0.050 0.000 2.020 72 K HA -0.159 4.350 4.320 0.315 0.000 0.212 72 K C 2.261 178.923 176.600 0.103 0.000 1.050 72 K CA 1.238 57.569 56.287 0.074 0.000 0.929 72 K CB -0.416 32.129 32.500 0.075 0.000 0.714 72 K HN 0.193 nan 8.250 nan 0.000 0.443 73 I N 1.932 122.545 120.570 0.071 0.000 2.381 73 I HA -0.301 4.058 4.170 0.315 0.000 0.255 73 I C 1.635 177.839 176.117 0.145 0.000 1.140 73 I CA 1.298 62.652 61.300 0.090 0.000 1.404 73 I CB -0.590 37.431 38.000 0.034 0.000 1.075 73 I HN 0.210 nan 8.210 nan 0.000 0.433 74 D N 0.411 120.871 120.400 0.101 0.000 2.137 74 D HA -0.162 4.667 4.640 0.315 0.000 0.202 74 D C 2.000 178.355 176.300 0.092 0.000 0.970 74 D CA 0.948 55.000 54.000 0.087 0.000 0.837 74 D CB -0.142 40.689 40.800 0.052 0.000 0.981 74 D HN 0.438 nan 8.370 nan 0.000 0.475 75 E N 0.062 120.320 120.200 0.097 0.000 2.031 75 E HA -0.188 4.351 4.350 0.315 0.000 0.193 75 E C 2.049 178.703 176.600 0.089 0.000 0.994 75 E CA 0.633 57.079 56.400 0.076 0.000 0.800 75 E CB -0.197 29.553 29.700 0.082 0.000 0.752 75 E HN 0.146 nan 8.360 nan 0.000 0.447 76 F N 0.855 120.812 119.950 0.011 0.000 2.126 76 F HA -0.240 4.476 4.527 0.316 0.000 0.299 76 F C 1.947 177.756 175.800 0.016 0.000 1.096 76 F CA 0.971 58.980 58.000 0.014 0.000 1.255 76 F CB -0.044 38.966 39.000 0.017 0.000 0.997 76 F HN 0.108 nan 8.300 nan 0.000 0.479 77 L N 0.211 121.555 121.223 0.202 0.000 2.027 77 L HA -0.130 4.399 4.340 0.315 0.000 0.206 77 L C 2.766 179.609 176.870 -0.045 0.000 1.074 77 L CA 1.957 56.854 54.840 0.095 0.000 0.745 77 L CB -2.131 40.005 42.059 0.130 0.000 0.898 77 L HN 0.280 nan 8.230 nan 0.000 0.433 78 A N -0.570 122.238 122.820 -0.020 0.000 1.845 78 A HA -0.227 4.282 4.320 0.315 0.000 0.215 78 A C 2.344 179.878 177.584 -0.083 0.000 1.195 78 A CA 2.797 54.812 52.037 -0.037 0.000 0.616 78 A CB -0.959 18.036 19.000 -0.009 0.000 0.832 78 A HN 0.530 nan 8.150 nan 0.000 0.443 79 T N -4.987 109.501 114.554 -0.111 0.000 3.009 79 T HA 0.387 4.926 4.350 0.315 0.000 0.258 79 T C 1.535 176.094 174.700 -0.235 0.000 1.063 79 T CA 1.327 63.348 62.100 -0.131 0.000 1.139 79 T CB -0.002 68.814 68.868 -0.087 0.000 0.890 79 T HN 1.840 nan 8.240 nan 0.000 0.471 80 G N 0.707 109.231 108.800 -0.460 0.000 2.157 80 G HA2 -0.162 3.987 3.960 0.315 0.000 0.239 80 G HA3 -0.162 3.987 3.960 0.315 0.000 0.239 80 G C -0.049 174.491 174.900 -0.599 0.000 0.982 80 G CA 0.287 44.966 45.100 -0.701 0.000 0.650 80 G HN 0.812 nan 8.290 nan 0.000 0.527 81 K N -1.673 118.538 120.400 -0.315 0.000 2.571 81 K HA 0.763 5.271 4.320 0.315 0.000 0.289 81 K C -1.719 174.954 176.600 0.122 0.000 1.028 81 K CA -0.905 55.386 56.287 0.006 0.000 0.895 81 K CB 1.772 34.270 32.500 -0.005 0.000 1.534 81 K HN 0.294 nan 8.250 nan 0.000 0.421 82 L N 1.961 123.264 121.223 0.134 0.000 2.427 82 L HA 0.421 4.950 4.340 0.315 0.000 0.264 82 L C 0.922 177.816 176.870 0.040 0.000 0.989 82 L CA -0.112 54.787 54.840 0.098 0.000 0.865 82 L CB 1.157 43.278 42.059 0.103 0.000 1.209 82 L HN 0.618 nan 8.230 nan 0.000 0.430 83 R N 1.976 122.492 120.500 0.027 0.000 2.174 83 R HA -0.260 4.269 4.340 0.315 0.000 0.253 83 R C 1.755 178.055 176.300 0.001 0.000 1.165 83 R CA 2.276 58.384 56.100 0.013 0.000 0.984 83 R CB 0.134 30.441 30.300 0.012 0.000 0.873 83 R HN 0.716 nan 8.270 nan 0.000 0.456 84 K N 0.107 120.497 120.400 -0.017 0.000 2.009 84 K HA -0.192 4.317 4.320 0.315 0.000 0.210 84 K C 2.008 178.571 176.600 -0.060 0.000 1.049 84 K CA 1.431 57.684 56.287 -0.058 0.000 0.929 84 K CB -0.145 32.285 32.500 -0.117 0.000 0.714 84 K HN 0.023 nan 8.250 nan 0.000 0.440 85 L N 2.240 123.432 121.223 -0.052 0.000 2.021 85 L HA -0.256 4.273 4.340 0.315 0.000 0.215 85 L C 2.326 179.207 176.870 0.017 0.000 1.074 85 L CA 2.062 56.887 54.840 -0.025 0.000 0.760 85 L CB -1.048 41.009 42.059 -0.003 0.000 0.889 85 L HN 0.414 nan 8.230 nan 0.000 0.433 86 E N -0.783 119.429 120.200 0.021 0.000 2.160 86 E HA -0.279 4.259 4.350 0.315 0.000 0.195 86 E C 1.988 178.610 176.600 0.036 0.000 0.991 86 E CA 1.236 57.654 56.400 0.029 0.000 0.810 86 E CB -0.487 29.227 29.700 0.024 0.000 0.742 86 E HN 0.398 nan 8.360 nan 0.000 0.466 87 K N 1.483 121.905 120.400 0.037 0.000 2.296 87 K HA -0.020 4.489 4.320 0.315 0.000 0.200 87 K C 1.888 178.539 176.600 0.085 0.000 1.048 87 K CA 0.451 56.769 56.287 0.051 0.000 0.966 87 K CB 0.055 32.583 32.500 0.046 0.000 0.754 87 K HN 0.263 nan 8.250 nan 0.000 0.466 88 I N 0.235 120.864 120.570 0.097 0.000 2.480 88 I HA -0.106 4.253 4.170 0.315 0.000 0.251 88 I C 2.346 178.549 176.117 0.143 0.000 1.124 88 I CA 0.528 61.938 61.300 0.183 0.000 1.444 88 I CB -0.051 38.092 38.000 0.238 0.000 1.098 88 I HN 0.017 nan 8.210 nan 0.000 0.428 89 R N 0.801 121.358 120.500 0.095 0.000 2.148 89 R HA -0.176 4.353 4.340 0.315 0.000 0.223 89 R C 2.113 178.446 176.300 0.056 0.000 1.088 89 R CA 1.341 57.484 56.100 0.072 0.000 0.985 89 R CB -0.112 30.221 30.300 0.055 0.000 0.880 89 R HN 0.460 nan 8.270 nan 0.000 0.451 90 Q N 0.299 120.132 119.800 0.054 0.000 2.384 90 Q HA 0.020 4.549 4.340 0.315 0.000 0.207 90 Q C -0.267 175.761 176.000 0.046 0.000 0.904 90 Q CA 0.427 56.255 55.803 0.042 0.000 0.933 90 Q CB 0.179 28.938 28.738 0.035 0.000 1.077 90 Q HN 0.006 nan 8.270 nan 0.000 0.522 91 D N 0.984 121.422 120.400 0.062 0.000 2.317 91 D HA 0.031 4.860 4.640 0.315 0.000 0.252 91 D C 0.066 176.394 176.300 0.047 0.000 1.174 91 D CA -0.258 53.777 54.000 0.058 0.000 0.866 91 D CB 0.795 41.642 40.800 0.078 0.000 1.127 91 D HN 0.040 nan 8.370 nan 0.000 0.467 92 D N 2.290 122.710 120.400 0.034 0.000 2.240 92 D HA -0.263 4.566 4.640 0.315 0.000 0.204 92 D C 1.972 178.289 176.300 0.028 0.000 1.018 92 D CA 2.640 56.657 54.000 0.028 0.000 0.887 92 D CB -1.139 39.674 40.800 0.021 0.000 1.087 92 D HN 0.711 nan 8.370 nan 0.000 0.464 93 T N 0.231 114.798 114.554 0.022 0.000 2.653 93 T HA -0.281 4.257 4.350 0.315 0.000 0.267 93 T C 2.162 176.865 174.700 0.005 0.000 1.037 93 T CA 3.218 65.326 62.100 0.014 0.000 1.159 93 T CB -0.980 67.890 68.868 0.003 0.000 0.859 93 T HN 0.256 nan 8.240 nan 0.000 0.449 94 S N 2.494 118.189 115.700 -0.008 0.000 2.359 94 S HA -0.206 4.453 4.470 0.315 0.000 0.222 94 S C 2.357 176.963 174.600 0.010 0.000 1.038 94 S CA 1.670 59.845 58.200 -0.040 0.000 1.051 94 S CB -1.307 61.883 63.200 -0.016 0.000 0.944 94 S HN 0.675 nan 8.310 nan 0.000 0.433 95 S N 2.687 118.417 115.700 0.049 0.000 2.365 95 S HA -0.126 4.533 4.470 0.315 0.000 0.225 95 S C 2.245 176.915 174.600 0.116 0.000 1.039 95 S CA 1.541 59.788 58.200 0.078 0.000 1.033 95 S CB -0.909 62.328 63.200 0.060 0.000 0.887 95 S HN 0.664 nan 8.310 nan 0.000 0.447 96 S N 1.779 117.539 115.700 0.100 0.000 2.382 96 S HA 0.034 4.693 4.470 0.315 0.000 0.228 96 S C 1.794 176.487 174.600 0.154 0.000 1.027 96 S CA 0.984 59.272 58.200 0.148 0.000 0.991 96 S CB -0.477 62.782 63.200 0.099 0.000 0.823 96 S HN 0.425 nan 8.310 nan 0.000 0.469 97 I N 1.883 122.502 120.570 0.082 0.000 2.252 97 I HA -0.188 4.171 4.170 0.315 0.000 0.245 97 I C 2.220 178.366 176.117 0.050 0.000 1.102 97 I CA 1.108 62.432 61.300 0.041 0.000 1.385 97 I CB -0.446 37.541 38.000 -0.023 0.000 1.064 97 I HN 0.329 nan 8.210 nan 0.000 0.414 98 N N 0.183 118.928 118.700 0.075 0.000 2.171 98 N HA -0.178 4.751 4.740 0.315 0.000 0.184 98 N C 1.819 177.439 175.510 0.182 0.000 1.021 98 N CA 0.775 53.884 53.050 0.098 0.000 0.854 98 N CB -0.038 38.515 38.487 0.110 0.000 0.994 98 N HN 0.128 nan 8.380 nan 0.000 0.426 99 F N 1.714 121.705 119.950 0.068 0.000 2.026 99 F HA -0.158 4.557 4.527 0.315 0.000 0.296 99 F C 1.835 177.717 175.800 0.138 0.000 1.133 99 F CA 1.127 59.193 58.000 0.109 0.000 1.188 99 F CB -0.717 38.334 39.000 0.085 0.000 0.968 99 F HN -0.060 nan 8.300 nan 0.000 0.476 100 L N 0.685 121.855 121.223 -0.087 0.000 2.089 100 L HA -0.277 4.252 4.340 0.315 0.000 0.213 100 L C 2.807 179.626 176.870 -0.085 0.000 1.079 100 L CA 2.501 57.245 54.840 -0.160 0.000 0.758 100 L CB -1.864 40.230 42.059 0.058 0.000 0.891 100 L HN 0.503 nan 8.230 nan 0.000 0.433 101 T N -3.675 110.860 114.554 -0.030 0.000 2.929 101 T HA -0.229 4.310 4.350 0.315 0.000 0.271 101 T C 1.995 176.689 174.700 -0.010 0.000 1.085 101 T CA 0.948 63.035 62.100 -0.021 0.000 1.125 101 T CB -0.411 68.438 68.868 -0.032 0.000 0.874 101 T HN 0.329 nan 8.240 nan 0.000 0.494 102 R N 0.792 121.280 120.500 -0.019 0.000 2.139 102 R HA 0.011 4.539 4.340 0.315 0.000 0.243 102 R C 0.551 176.907 176.300 0.093 0.000 1.145 102 R CA 0.716 56.830 56.100 0.022 0.000 0.976 102 R CB -0.797 29.519 30.300 0.027 0.000 0.866 102 R HN 0.335 nan 8.270 nan 0.000 0.449 103 V N 2.264 122.254 119.914 0.126 0.000 2.425 103 V HA -0.058 4.251 4.120 0.315 0.000 0.276 103 V C 0.621 176.810 176.094 0.159 0.000 1.017 103 V CA 0.131 62.551 62.300 0.201 0.000 1.062 103 V CB 1.117 33.001 31.823 0.102 0.000 0.997 103 V HN 0.173 nan 8.190 nan 0.000 0.476 104 S N 4.608 120.440 115.700 0.219 0.000 2.670 104 S HA 0.347 5.006 4.470 0.315 0.000 0.308 104 S C 1.251 176.046 174.600 0.325 0.000 1.232 104 S CA 0.874 59.219 58.200 0.240 0.000 1.126 104 S CB -0.515 62.860 63.200 0.292 0.000 0.897 104 S HN 1.435 nan 8.310 nan 0.000 0.508 105 G N 4.448 113.253 108.800 0.008 0.000 2.480 105 G HA2 -0.153 3.995 3.960 0.315 0.000 0.193 105 G HA3 -0.153 3.995 3.960 0.315 0.000 0.193 105 G C 0.053 174.893 174.900 -0.100 0.000 1.004 105 G CA -0.324 44.653 45.100 -0.206 0.000 0.696 105 G HN 0.665 nan 8.290 nan 0.000 0.478 106 I N 2.637 123.202 120.570 -0.009 0.000 2.304 106 I HA 0.559 4.918 4.170 0.315 0.000 0.291 106 I C 1.172 177.254 176.117 -0.058 0.000 1.018 106 I CA 0.095 61.388 61.300 -0.012 0.000 1.260 106 I CB 1.271 39.324 38.000 0.088 0.000 1.390 106 I HN 0.222 nan 8.210 nan 0.000 0.475 107 G N 6.562 115.300 108.800 -0.104 0.000 2.828 107 G HA2 0.440 4.589 3.960 0.315 0.000 0.244 107 G HA3 0.440 4.589 3.960 0.315 0.000 0.244 107 G C -2.232 172.598 174.900 -0.116 0.000 1.365 107 G CA -0.784 44.246 45.100 -0.116 0.000 1.041 107 G HN 0.314 nan 8.290 nan 0.000 0.560 108 P HA 0.020 nan 4.420 nan 0.000 0.221 108 P C 2.056 179.281 177.300 -0.124 0.000 1.155 108 P CA 1.555 64.586 63.100 -0.115 0.000 0.812 108 P CB 0.138 31.769 31.700 -0.115 0.000 0.801 109 S N 0.877 116.496 115.700 -0.135 0.000 2.344 109 S HA -0.154 4.505 4.470 0.315 0.000 0.217 109 S C 2.213 176.686 174.600 -0.210 0.000 1.033 109 S CA 1.275 59.388 58.200 -0.145 0.000 1.017 109 S CB -1.704 61.418 63.200 -0.131 0.000 0.941 109 S HN 0.128 nan 8.310 nan 0.000 0.430 110 A N 2.836 125.482 122.820 -0.290 0.000 1.870 110 A HA -0.076 4.433 4.320 0.315 0.000 0.219 110 A C 2.571 179.803 177.584 -0.586 0.000 1.224 110 A CA 2.731 54.436 52.037 -0.553 0.000 0.650 110 A CB -1.717 17.001 19.000 -0.469 0.000 0.836 110 A HN 0.892 nan 8.150 nan 0.000 0.454 111 A N -0.989 121.668 122.820 -0.271 0.000 1.948 111 A HA -0.226 4.283 4.320 0.315 0.000 0.220 111 A C 2.275 179.840 177.584 -0.032 0.000 1.177 111 A CA 2.074 54.078 52.037 -0.055 0.000 0.636 111 A CB -0.467 18.526 19.000 -0.011 0.000 0.815 111 A HN 0.604 nan 8.150 nan 0.000 0.449 112 R N -0.484 119.961 120.500 -0.091 0.000 2.161 112 R HA -0.017 4.512 4.340 0.315 0.000 0.213 112 R C 2.197 178.471 176.300 -0.044 0.000 1.055 112 R CA 1.217 57.285 56.100 -0.053 0.000 0.996 112 R CB -0.184 30.075 30.300 -0.068 0.000 0.901 112 R HN 0.578 nan 8.270 nan 0.000 0.456 113 K N 0.032 120.363 120.400 -0.115 0.000 1.985 113 K HA -0.160 4.349 4.320 0.315 0.000 0.210 113 K C 1.670 178.286 176.600 0.027 0.000 1.047 113 K CA 1.532 57.759 56.287 -0.099 0.000 0.932 113 K CB -0.232 32.123 32.500 -0.243 0.000 0.716 113 K HN -0.008 nan 8.250 nan 0.000 0.439 114 F N 1.638 121.574 119.950 -0.023 0.000 2.045 114 F HA -0.263 4.453 4.527 0.314 0.000 0.297 114 F C 2.473 178.264 175.800 -0.015 0.000 1.114 114 F CA 1.186 59.174 58.000 -0.020 0.000 1.207 114 F CB -1.267 37.719 39.000 -0.024 0.000 0.964 114 F HN -0.124 nan 8.300 nan 0.000 0.486 115 V N 0.168 120.212 119.914 0.216 0.000 2.453 115 V HA -0.301 4.008 4.120 0.315 0.000 0.252 115 V C 1.978 178.115 176.094 0.071 0.000 1.068 115 V CA 2.133 64.500 62.300 0.111 0.000 1.070 115 V CB -0.661 31.209 31.823 0.078 0.000 0.664 115 V HN 0.287 nan 8.190 nan 0.000 0.461 116 D N 0.332 120.771 120.400 0.065 0.000 2.162 116 D HA -0.105 4.723 4.640 0.315 0.000 0.203 116 D C 1.944 178.273 176.300 0.049 0.000 0.967 116 D CA 1.147 55.171 54.000 0.040 0.000 0.840 116 D CB -0.269 40.543 40.800 0.019 0.000 0.972 116 D HN 0.756 nan 8.370 nan 0.000 0.482 117 E N 0.314 120.560 120.200 0.078 0.000 2.382 117 E HA 0.170 4.708 4.350 0.315 0.000 0.190 117 E C 1.161 177.791 176.600 0.050 0.000 1.125 117 E CA 0.506 56.949 56.400 0.070 0.000 0.929 117 E CB -0.299 29.457 29.700 0.094 0.000 1.053 117 E HN 0.189 nan 8.360 nan 0.000 0.475 118 G N 1.487 110.312 108.800 0.043 0.000 2.347 118 G HA2 -0.350 3.799 3.960 0.315 0.000 0.247 118 G HA3 -0.350 3.799 3.960 0.315 0.000 0.247 118 G C 0.399 175.307 174.900 0.014 0.000 1.037 118 G CA 0.215 45.329 45.100 0.023 0.000 0.622 118 G HN 0.385 nan 8.290 nan 0.000 0.521 119 I N 1.597 122.173 120.570 0.009 0.000 2.741 119 I HA 0.246 4.604 4.170 0.315 0.000 0.288 119 I C 1.224 177.333 176.117 -0.013 0.000 1.192 119 I CA 1.489 62.761 61.300 -0.047 0.000 1.426 119 I CB 0.642 38.550 38.000 -0.154 0.000 1.367 119 I HN 0.451 nan 8.210 nan 0.000 0.563 120 K N 3.036 123.422 120.400 -0.023 0.000 2.702 120 K HA 0.237 4.746 4.320 0.315 0.000 0.182 120 K C -0.341 176.294 176.600 0.058 0.000 1.167 120 K CA -0.465 55.840 56.287 0.031 0.000 1.128 120 K CB 0.396 32.926 32.500 0.050 0.000 0.838 120 K HN 0.673 nan 8.250 nan 0.000 0.491 121 T N -3.381 111.177 114.554 0.006 0.000 2.787 121 T HA 0.386 4.925 4.350 0.315 0.000 0.297 121 T C 0.780 175.456 174.700 -0.040 0.000 1.221 121 T CA -1.053 61.072 62.100 0.043 0.000 1.006 121 T CB 1.146 70.013 68.868 -0.002 0.000 1.328 121 T HN -0.028 nan 8.240 nan 0.000 0.509 122 L N 0.611 121.814 121.223 -0.033 0.000 2.012 122 L HA -0.109 4.420 4.340 0.315 0.000 0.210 122 L C 2.992 179.777 176.870 -0.142 0.000 1.073 122 L CA 1.774 56.515 54.840 -0.165 0.000 0.748 122 L CB -0.603 41.342 42.059 -0.190 0.000 0.891 122 L HN 0.817 nan 8.230 nan 0.000 0.431 123 E N 0.154 120.296 120.200 -0.096 0.000 2.048 123 E HA -0.291 4.248 4.350 0.315 0.000 0.202 123 E C 1.743 178.281 176.600 -0.105 0.000 1.021 123 E CA 1.968 58.316 56.400 -0.087 0.000 0.825 123 E CB -0.296 29.366 29.700 -0.063 0.000 0.756 123 E HN 0.539 nan 8.360 nan 0.000 0.454 124 D N 0.633 120.967 120.400 -0.109 0.000 2.190 124 D HA -0.167 4.661 4.640 0.315 0.000 0.200 124 D C 2.088 178.270 176.300 -0.197 0.000 0.992 124 D CA 0.786 54.706 54.000 -0.134 0.000 0.854 124 D CB -0.361 40.362 40.800 -0.127 0.000 0.936 124 D HN 0.180 nan 8.370 nan 0.000 0.462 125 L N 0.338 121.426 121.223 -0.226 0.000 1.988 125 L HA -0.127 4.402 4.340 0.315 0.000 0.207 125 L C 2.646 179.400 176.870 -0.194 0.000 1.071 125 L CA 1.202 55.874 54.840 -0.280 0.000 0.744 125 L CB -0.284 41.608 42.059 -0.278 0.000 0.893 125 L HN -0.018 nan 8.230 nan 0.000 0.433 126 R N 0.982 121.390 120.500 -0.153 0.000 2.096 126 R HA -0.211 4.317 4.340 0.315 0.000 0.240 126 R C 1.947 178.187 176.300 -0.100 0.000 1.139 126 R CA 1.890 57.921 56.100 -0.116 0.000 0.952 126 R CB -0.470 29.769 30.300 -0.101 0.000 0.854 126 R HN 0.461 nan 8.270 nan 0.000 0.436 127 K N 0.344 120.684 120.400 -0.100 0.000 2.551 127 K HA 0.064 4.573 4.320 0.315 0.000 0.192 127 K C 0.671 177.218 176.600 -0.088 0.000 1.027 127 K CA 0.810 57.048 56.287 -0.082 0.000 1.059 127 K CB 0.118 32.579 32.500 -0.066 0.000 0.831 127 K HN 0.225 nan 8.250 nan 0.000 0.508 128 N N 1.481 120.111 118.700 -0.117 0.000 2.184 128 N HA -0.069 4.860 4.740 0.315 0.000 0.234 128 N C 0.292 175.750 175.510 -0.087 0.000 1.282 128 N CA 0.090 53.074 53.050 -0.110 0.000 0.877 128 N CB 0.525 38.929 38.487 -0.138 0.000 1.184 128 N HN 0.296 nan 8.380 nan 0.000 0.510 129 E N 2.178 122.331 120.200 -0.079 0.000 2.474 129 E HA -0.231 4.307 4.350 0.315 0.000 0.207 129 E C 0.619 177.212 176.600 -0.012 0.000 1.087 129 E CA 1.249 57.622 56.400 -0.045 0.000 0.894 129 E CB -0.332 29.341 29.700 -0.045 0.000 0.827 129 E HN 0.503 nan 8.360 nan 0.000 0.575 130 D N 1.342 121.735 120.400 -0.012 0.000 2.349 130 D HA -0.100 4.729 4.640 0.315 0.000 0.215 130 D C 0.851 177.168 176.300 0.029 0.000 1.016 130 D CA 0.237 54.240 54.000 0.005 0.000 0.870 130 D CB -0.158 40.641 40.800 -0.003 0.000 0.917 130 D HN 0.438 nan 8.370 nan 0.000 0.524 131 K N 0.728 121.151 120.400 0.038 0.000 2.498 131 K HA 0.342 4.851 4.320 0.315 0.000 0.207 131 K C 0.261 176.967 176.600 0.176 0.000 1.033 131 K CA -0.302 56.046 56.287 0.101 0.000 1.138 131 K CB 0.639 33.212 32.500 0.122 0.000 0.860 131 K HN 0.101 nan 8.250 nan 0.000 0.490 132 L N 1.259 122.556 121.223 0.123 0.000 2.327 132 L HA 0.411 4.940 4.340 0.315 0.000 0.258 132 L C -0.322 176.624 176.870 0.125 0.000 1.024 132 L CA -1.267 53.672 54.840 0.166 0.000 0.825 132 L CB 1.744 43.880 42.059 0.128 0.000 1.386 132 L HN 0.208 nan 8.230 nan 0.000 0.417 133 N N -1.505 117.278 118.700 0.138 0.000 2.604 133 N HA 0.131 5.060 4.740 0.315 0.000 0.297 133 N C 0.622 176.247 175.510 0.191 0.000 1.266 133 N CA -0.644 52.488 53.050 0.137 0.000 0.961 133 N CB 1.185 39.746 38.487 0.122 0.000 1.166 133 N HN 0.632 nan 8.380 nan 0.000 0.601 134 H N 0.202 119.307 119.070 0.059 0.000 2.251 134 H HA -0.229 4.516 4.556 0.315 0.000 0.294 134 H C 1.941 177.303 175.328 0.056 0.000 1.078 134 H CA 2.342 58.416 56.048 0.044 0.000 1.246 134 H CB -0.874 28.907 29.762 0.032 0.000 1.358 134 H HN 0.700 nan 8.280 nan 0.000 0.488 135 H N 0.969 119.994 119.070 -0.074 0.000 2.289 135 H HA -0.156 4.588 4.556 0.314 0.000 0.294 135 H C 2.052 177.355 175.328 -0.042 0.000 1.095 135 H CA 2.349 58.312 56.048 -0.141 0.000 1.256 135 H CB -0.008 29.706 29.762 -0.081 0.000 1.359 135 H HN 0.624 nan 8.280 nan 0.000 0.487 136 Q N 0.069 120.023 119.800 0.256 0.000 2.170 136 Q HA -0.117 4.412 4.340 0.315 0.000 0.203 136 Q C 2.598 178.669 176.000 0.118 0.000 0.976 136 Q CA 0.980 56.911 55.803 0.212 0.000 0.858 136 Q CB -0.029 28.824 28.738 0.192 0.000 0.907 136 Q HN 0.449 nan 8.270 nan 0.000 0.433 137 R N 0.470 121.029 120.500 0.099 0.000 2.070 137 R HA -0.126 4.403 4.340 0.315 0.000 0.232 137 R C 2.297 178.590 176.300 -0.012 0.000 1.138 137 R CA 1.531 57.666 56.100 0.059 0.000 0.936 137 R CB -0.529 29.839 30.300 0.113 0.000 0.839 137 R HN 0.200 nan 8.270 nan 0.000 0.429 138 I N 0.562 121.103 120.570 -0.047 0.000 2.151 138 I HA -0.213 4.146 4.170 0.315 0.000 0.243 138 I C 2.596 178.722 176.117 0.015 0.000 1.080 138 I CA 1.881 63.135 61.300 -0.077 0.000 1.339 138 I CB -1.006 36.956 38.000 -0.063 0.000 1.039 138 I HN 0.299 nan 8.210 nan 0.000 0.409 139 G N 0.831 109.683 108.800 0.088 0.000 2.440 139 G HA2 -0.253 3.896 3.960 0.315 0.000 0.218 139 G HA3 -0.253 3.896 3.960 0.315 0.000 0.218 139 G C 1.658 176.658 174.900 0.167 0.000 1.154 139 G CA 0.995 46.242 45.100 0.246 0.000 0.767 139 G HN 0.338 nan 8.290 nan 0.000 0.552 140 L N 1.056 122.318 121.223 0.064 0.000 2.012 140 L HA -0.000 4.528 4.340 0.315 0.000 0.210 140 L C 2.589 179.420 176.870 -0.064 0.000 1.073 140 L CA 2.700 57.532 54.840 -0.012 0.000 0.748 140 L CB -0.873 41.141 42.059 -0.074 0.000 0.891 140 L HN 0.310 nan 8.230 nan 0.000 0.431 141 K N -1.049 119.244 120.400 -0.178 0.000 1.991 141 K HA -0.247 4.262 4.320 0.315 0.000 0.212 141 K C 1.805 178.138 176.600 -0.445 0.000 1.049 141 K CA 2.333 58.386 56.287 -0.389 0.000 0.932 141 K CB -0.502 31.618 32.500 -0.633 0.000 0.717 141 K HN 0.467 nan 8.250 nan 0.000 0.441 142 Y N 0.147 120.283 120.300 -0.273 0.000 2.477 142 Y HA 0.034 4.774 4.550 0.316 0.000 0.303 142 Y C 1.464 177.108 175.900 -0.427 0.000 1.202 142 Y CA -0.323 57.443 58.100 -0.556 0.000 1.282 142 Y CB -0.605 37.182 38.460 -1.122 0.000 1.071 142 Y HN 0.110 nan 8.280 nan 0.000 0.510 143 F N 1.539 121.405 119.950 -0.141 0.000 2.064 143 F HA -0.389 4.328 4.527 0.316 0.000 0.292 143 F C 2.373 178.182 175.800 0.014 0.000 1.107 143 F CA 2.261 60.247 58.000 -0.023 0.000 1.243 143 F CB -0.750 38.242 39.000 -0.014 0.000 0.949 143 F HN 0.161 nan 8.300 nan 0.000 0.506 144 G N -1.424 107.425 108.800 0.082 0.000 2.422 144 G HA2 -0.221 3.928 3.960 0.315 0.000 0.218 144 G HA3 -0.221 3.928 3.960 0.315 0.000 0.218 144 G C 1.260 176.145 174.900 -0.025 0.000 1.140 144 G CA 0.930 46.024 45.100 -0.010 0.000 0.775 144 G HN 0.398 nan 8.290 nan 0.000 0.545 145 D N 0.395 120.764 120.400 -0.051 0.000 2.097 145 D HA -0.084 4.744 4.640 0.315 0.000 0.195 145 D C 2.168 178.513 176.300 0.075 0.000 0.989 145 D CA 0.574 54.546 54.000 -0.047 0.000 0.827 145 D CB -0.290 40.432 40.800 -0.130 0.000 0.966 145 D HN 0.219 nan 8.370 nan 0.000 0.456 146 F N 1.382 121.338 119.950 0.010 0.000 2.069 146 F HA -0.075 4.642 4.527 0.317 0.000 0.298 146 F C 2.150 177.910 175.800 -0.067 0.000 1.113 146 F CA 0.846 58.825 58.000 -0.035 0.000 1.214 146 F CB -1.090 37.894 39.000 -0.027 0.000 0.978 146 F HN 0.071 nan 8.300 nan 0.000 0.474 147 E N 0.145 120.394 120.200 0.081 0.000 2.533 147 E HA -0.097 4.441 4.350 0.315 0.000 0.201 147 E C 0.341 176.951 176.600 0.017 0.000 1.097 147 E CA 0.269 56.662 56.400 -0.011 0.000 0.887 147 E CB -0.082 29.537 29.700 -0.136 0.000 0.855 147 E HN 0.111 nan 8.360 nan 0.000 0.540 148 K N 1.712 122.142 120.400 0.051 0.000 2.276 148 K HA 0.211 4.720 4.320 0.315 0.000 0.283 148 K C 0.217 176.842 176.600 0.042 0.000 1.044 148 K CA -0.170 56.143 56.287 0.043 0.000 0.944 148 K CB 0.921 33.452 32.500 0.051 0.000 1.012 148 K HN 0.024 nan 8.250 nan 0.000 0.472 149 R N 2.577 123.095 120.500 0.032 0.000 2.543 149 R HA 0.252 4.781 4.340 0.315 0.000 0.277 149 R C 0.565 176.879 176.300 0.022 0.000 1.074 149 R CA -0.258 55.859 56.100 0.028 0.000 1.076 149 R CB 0.414 30.731 30.300 0.027 0.000 0.993 149 R HN 0.480 nan 8.270 nan 0.000 0.459 150 I N 3.920 124.499 120.570 0.015 0.000 2.499 150 I HA 0.242 4.601 4.170 0.315 0.000 0.296 150 I C -2.039 174.079 176.117 0.001 0.000 0.992 150 I CA -2.214 59.084 61.300 -0.004 0.000 1.297 150 I CB 1.743 39.729 38.000 -0.023 0.000 1.410 150 I HN 0.172 nan 8.210 nan 0.000 0.507 151 P HA 0.284 nan 4.420 nan 0.000 0.300 151 P C 0.045 177.347 177.300 0.004 0.000 1.326 151 P CA -0.580 62.520 63.100 -0.001 0.000 0.844 151 P CB 1.390 33.090 31.700 -0.000 0.000 0.992 152 R N 3.243 123.783 120.500 0.066 0.000 2.133 152 R HA -0.248 4.280 4.340 0.315 0.000 0.247 152 R C 1.468 177.821 176.300 0.088 0.000 1.151 152 R CA 1.737 57.925 56.100 0.146 0.000 0.971 152 R CB -0.153 30.271 30.300 0.206 0.000 0.866 152 R HN 0.393 nan 8.270 nan 0.000 0.447 153 E N 0.728 120.953 120.200 0.042 0.000 2.070 153 E HA -0.213 4.326 4.350 0.315 0.000 0.197 153 E C 1.838 178.419 176.600 -0.031 0.000 1.004 153 E CA 1.740 58.150 56.400 0.017 0.000 0.805 153 E CB -0.081 29.626 29.700 0.012 0.000 0.744 153 E HN 0.566 nan 8.360 nan 0.000 0.451 154 E N -0.292 119.861 120.200 -0.079 0.000 2.046 154 E HA -0.116 4.423 4.350 0.315 0.000 0.190 154 E C 2.187 178.700 176.600 -0.146 0.000 0.982 154 E CA 0.571 56.871 56.400 -0.167 0.000 0.800 154 E CB -0.134 29.427 29.700 -0.232 0.000 0.756 154 E HN 0.172 nan 8.360 nan 0.000 0.449 155 M N 0.769 120.289 119.600 -0.134 0.000 2.108 155 M HA -0.204 4.465 4.480 0.315 0.000 0.257 155 M C 2.388 178.505 176.300 -0.304 0.000 1.071 155 M CA 1.437 56.577 55.300 -0.268 0.000 1.093 155 M CB -0.873 31.567 32.600 -0.267 0.000 1.345 155 M HN 0.178 nan 8.290 nan 0.000 0.403 156 L N -0.863 120.305 121.223 -0.092 0.000 1.994 156 L HA -0.269 4.260 4.340 0.315 0.000 0.208 156 L C 2.617 179.454 176.870 -0.056 0.000 1.071 156 L CA 1.457 56.293 54.840 -0.008 0.000 0.745 156 L CB -0.677 41.425 42.059 0.071 0.000 0.892 156 L HN 0.365 nan 8.230 nan 0.000 0.431 157 Q N -0.060 119.703 119.800 -0.061 0.000 1.985 157 Q HA -0.273 4.256 4.340 0.315 0.000 0.207 157 Q C 2.358 178.321 176.000 -0.061 0.000 0.996 157 Q CA 2.370 58.139 55.803 -0.057 0.000 0.851 157 Q CB -0.113 28.577 28.738 -0.081 0.000 0.921 157 Q HN 0.427 nan 8.270 nan 0.000 0.418 158 M N 0.171 119.731 119.600 -0.067 0.000 2.144 158 M HA -0.272 4.397 4.480 0.315 0.000 0.260 158 M C 2.370 178.615 176.300 -0.092 0.000 1.067 158 M CA 2.106 57.415 55.300 0.016 0.000 1.095 158 M CB -0.849 31.779 32.600 0.047 0.000 1.365 158 M HN 0.371 nan 8.290 nan 0.000 0.406 159 Q N 1.300 121.002 119.800 -0.164 0.000 2.030 159 Q HA -0.231 4.297 4.340 0.315 0.000 0.204 159 Q C 1.445 177.368 176.000 -0.128 0.000 0.986 159 Q CA 2.054 57.750 55.803 -0.179 0.000 0.843 159 Q CB -0.346 28.286 28.738 -0.178 0.000 0.904 159 Q HN 0.462 nan 8.270 nan 0.000 0.420 160 D N 0.412 120.756 120.400 -0.095 0.000 2.123 160 D HA -0.144 4.685 4.640 0.315 0.000 0.196 160 D C 2.038 178.248 176.300 -0.151 0.000 0.992 160 D CA 1.457 55.404 54.000 -0.089 0.000 0.833 160 D CB -0.103 40.671 40.800 -0.044 0.000 0.954 160 D HN 0.323 nan 8.370 nan 0.000 0.455 161 I N 0.887 121.327 120.570 -0.217 0.000 2.099 161 I HA -0.249 4.109 4.170 0.315 0.000 0.239 161 I C 2.664 178.495 176.117 -0.478 0.000 1.066 161 I CA 0.840 61.925 61.300 -0.357 0.000 1.324 161 I CB -0.788 36.900 38.000 -0.519 0.000 1.037 161 I HN -0.093 nan 8.210 nan 0.000 0.401 162 V N 0.874 120.410 119.914 -0.629 0.000 2.453 162 V HA -0.245 4.063 4.120 0.315 0.000 0.252 162 V C 2.309 178.240 176.094 -0.272 0.000 1.068 162 V CA 1.769 63.764 62.300 -0.507 0.000 1.070 162 V CB -0.324 31.281 31.823 -0.363 0.000 0.664 162 V HN 0.323 nan 8.190 nan 0.000 0.461 163 L N 1.020 122.122 121.223 -0.201 0.000 2.017 163 L HA -0.143 4.385 4.340 0.315 0.000 0.208 163 L C 2.443 179.260 176.870 -0.088 0.000 1.073 163 L CA 2.736 57.511 54.840 -0.109 0.000 0.745 163 L CB -1.860 40.161 42.059 -0.063 0.000 0.894 163 L HN 0.594 nan 8.230 nan 0.000 0.432 164 N N -0.568 118.069 118.700 -0.105 0.000 2.135 164 N HA -0.152 4.777 4.740 0.315 0.000 0.186 164 N C 1.399 176.869 175.510 -0.068 0.000 1.027 164 N CA 0.703 53.711 53.050 -0.070 0.000 0.849 164 N CB -0.094 38.365 38.487 -0.047 0.000 1.002 164 N HN 0.340 nan 8.380 nan 0.000 0.425 165 E N 1.651 121.784 120.200 -0.112 0.000 2.108 165 E HA -0.214 4.324 4.350 0.315 0.000 0.203 165 E C 2.477 179.045 176.600 -0.054 0.000 1.022 165 E CA 1.556 57.898 56.400 -0.097 0.000 0.823 165 E CB -1.076 28.531 29.700 -0.154 0.000 0.744 165 E HN 0.462 nan 8.360 nan 0.000 0.456 166 V N 0.014 119.886 119.914 -0.069 0.000 2.392 166 V HA -0.241 4.068 4.120 0.315 0.000 0.249 166 V C 2.407 178.566 176.094 0.107 0.000 1.059 166 V CA 2.406 64.692 62.300 -0.023 0.000 1.051 166 V CB -0.640 31.129 31.823 -0.090 0.000 0.658 166 V HN 0.100 nan 8.190 nan 0.000 0.455 167 K N 0.163 120.593 120.400 0.050 0.000 2.155 167 K HA -0.115 4.394 4.320 0.315 0.000 0.203 167 K C 2.285 178.913 176.600 0.047 0.000 1.052 167 K CA 1.419 57.742 56.287 0.059 0.000 0.948 167 K CB -0.087 32.431 32.500 0.031 0.000 0.728 167 K HN 0.557 nan 8.250 nan 0.000 0.448 168 K N 0.118 120.532 120.400 0.024 0.000 2.007 168 K HA -0.090 4.419 4.320 0.315 0.000 0.206 168 K C 1.997 178.615 176.600 0.030 0.000 1.047 168 K CA 1.177 57.473 56.287 0.015 0.000 0.937 168 K CB -0.246 32.250 32.500 -0.006 0.000 0.718 168 K HN 0.029 nan 8.250 nan 0.000 0.438 169 V N 0.899 120.841 119.914 0.048 0.000 2.255 169 V HA -0.183 4.126 4.120 0.315 0.000 0.247 169 V C 0.613 176.752 176.094 0.075 0.000 1.051 169 V CA 1.934 64.276 62.300 0.069 0.000 1.018 169 V CB 0.070 31.956 31.823 0.104 0.000 0.641 169 V HN 0.343 nan 8.190 nan 0.000 0.445 170 D N -2.625 117.850 120.400 0.125 0.000 2.610 170 D HA 0.348 5.177 4.640 0.315 0.000 0.271 170 D C 0.351 176.698 176.300 0.080 0.000 1.174 170 D CA 0.330 54.348 54.000 0.030 0.000 0.949 170 D CB 2.060 42.735 40.800 -0.208 0.000 1.430 170 D HN 0.106 nan 8.370 nan 0.000 0.467 171 S N -0.062 115.661 115.700 0.039 0.000 2.564 171 S HA 0.079 4.738 4.470 0.315 0.000 0.231 171 S C 1.060 175.695 174.600 0.058 0.000 1.067 171 S CA 0.248 58.481 58.200 0.054 0.000 0.908 171 S CB 0.026 63.244 63.200 0.030 0.000 0.809 171 S HN 0.447 nan 8.310 nan 0.000 0.491 172 E N -0.053 120.163 120.200 0.026 0.000 2.418 172 E HA -0.002 4.537 4.350 0.315 0.000 0.197 172 E C -0.311 176.277 176.600 -0.020 0.000 1.026 172 E CA 0.220 56.598 56.400 -0.036 0.000 0.862 172 E CB 0.050 29.673 29.700 -0.128 0.000 0.799 172 E HN 0.509 nan 8.360 nan 0.000 0.518 173 Y N 0.428 120.810 120.300 0.136 0.000 2.321 173 Y HA 0.091 4.829 4.550 0.313 0.000 0.353 173 Y C 0.769 176.690 175.900 0.034 0.000 1.276 173 Y CA 0.289 58.457 58.100 0.113 0.000 1.545 173 Y CB 0.412 38.931 38.460 0.097 0.000 1.377 173 Y HN -0.158 nan 8.280 nan 0.000 0.650 174 I N 0.394 121.111 120.570 0.245 0.000 2.644 174 I HA 0.667 5.025 4.170 0.315 0.000 0.291 174 I C -0.874 175.334 176.117 0.152 0.000 1.180 174 I CA -0.952 60.444 61.300 0.161 0.000 1.040 174 I CB 1.968 40.058 38.000 0.149 0.000 1.255 174 I HN 0.540 nan 8.210 nan 0.000 0.422 175 A N 3.102 126.029 122.820 0.179 0.000 2.566 175 A HA 0.979 5.488 4.320 0.315 0.000 0.292 175 A C -0.784 176.886 177.584 0.143 0.000 1.112 175 A CA -0.746 51.382 52.037 0.151 0.000 0.707 175 A CB 2.366 21.379 19.000 0.022 0.000 1.302 175 A HN 0.727 nan 8.150 nan 0.000 0.409 176 T N -0.490 114.121 114.554 0.095 0.000 3.393 176 T HA 0.466 5.005 4.350 0.315 0.000 0.359 176 T C -1.582 173.143 174.700 0.041 0.000 1.380 176 T CA -0.310 61.823 62.100 0.055 0.000 1.132 176 T CB 0.629 69.490 68.868 -0.011 0.000 1.284 176 T HN 1.145 nan 8.240 nan 0.000 0.477 177 V N 4.943 124.908 119.914 0.085 0.000 2.498 177 V HA 0.427 4.735 4.120 0.315 0.000 0.279 177 V C 1.075 177.264 176.094 0.159 0.000 1.048 177 V CA -0.414 61.949 62.300 0.105 0.000 0.967 177 V CB 0.445 32.310 31.823 0.071 0.000 0.988 177 V HN 1.157 nan 8.190 nan 0.000 0.473 178 C N 2.971 122.329 119.300 0.097 0.000 2.560 178 C HA 0.974 5.623 4.460 0.315 0.000 0.359 178 C C 1.203 176.262 174.990 0.115 0.000 2.885 178 C CA 0.263 59.327 59.018 0.077 0.000 1.861 178 C CB 0.356 28.112 27.740 0.027 0.000 2.588 178 C HN 1.342 nan 8.230 nan 0.000 0.397 179 G N 0.684 109.520 108.800 0.061 0.000 2.750 179 G HA2 -0.193 3.956 3.960 0.315 0.000 0.228 179 G HA3 -0.193 3.956 3.960 0.315 0.000 0.228 179 G C 0.801 175.729 174.900 0.047 0.000 1.367 179 G CA 0.634 45.768 45.100 0.058 0.000 0.871 179 G HN 1.559 nan 8.290 nan 0.000 0.560 180 S N -0.966 114.763 115.700 0.048 0.000 2.387 180 S HA -0.213 4.446 4.470 0.315 0.000 0.230 180 S C 2.135 176.746 174.600 0.018 0.000 1.035 180 S CA 2.375 60.589 58.200 0.023 0.000 1.014 180 S CB -0.419 62.801 63.200 0.034 0.000 0.836 180 S HN 1.618 nan 8.310 nan 0.000 0.466 181 F N 3.068 123.005 119.950 -0.021 0.000 2.154 181 F HA -0.118 4.604 4.527 0.325 0.000 0.301 181 F C 2.599 178.387 175.800 -0.019 0.000 1.087 181 F CA 1.803 59.792 58.000 -0.018 0.000 1.274 181 F CB -0.336 38.654 39.000 -0.017 0.000 1.009 181 F HN 0.147 nan 8.300 nan 0.000 0.485 182 R N 0.404 120.819 120.500 -0.142 0.000 2.090 182 R HA -0.034 4.495 4.340 0.315 0.000 0.228 182 R C 2.235 178.391 176.300 -0.241 0.000 1.110 182 R CA 1.130 57.098 56.100 -0.220 0.000 0.973 182 R CB -0.262 30.015 30.300 -0.039 0.000 0.869 182 R HN 0.211 nan 8.270 nan 0.000 0.440 183 R N -0.498 119.902 120.500 -0.167 0.000 2.377 183 R HA 0.004 4.533 4.340 0.315 0.000 0.207 183 R C 0.695 176.904 176.300 -0.151 0.000 1.075 183 R CA 0.778 56.797 56.100 -0.136 0.000 1.035 183 R CB 0.034 30.277 30.300 -0.096 0.000 0.857 183 R HN 0.560 nan 8.270 nan 0.000 0.475 184 G N 0.029 108.682 108.800 -0.245 0.000 2.130 184 G HA2 -0.263 3.886 3.960 0.315 0.000 0.216 184 G HA3 -0.263 3.886 3.960 0.315 0.000 0.216 184 G C 0.100 174.911 174.900 -0.148 0.000 0.999 184 G CA -0.146 44.818 45.100 -0.226 0.000 0.686 184 G HN 0.495 nan 8.290 nan 0.000 0.515 185 A N 0.738 123.487 122.820 -0.119 0.000 2.492 185 A HA 0.545 5.054 4.320 0.315 0.000 0.254 185 A C 1.643 179.241 177.584 0.024 0.000 1.091 185 A CA 0.960 52.983 52.037 -0.024 0.000 0.768 185 A CB 0.387 19.395 19.000 0.015 0.000 1.028 185 A HN 0.983 nan 8.150 nan 0.000 0.498 186 E N 2.111 122.324 120.200 0.022 0.000 2.331 186 E HA -0.106 4.433 4.350 0.315 0.000 0.199 186 E C 0.327 176.961 176.600 0.058 0.000 1.008 186 E CA 1.323 57.745 56.400 0.036 0.000 0.843 186 E CB -0.500 29.213 29.700 0.022 0.000 0.761 186 E HN 0.935 nan 8.360 nan 0.000 0.507 187 S N -1.584 114.155 115.700 0.066 0.000 2.552 187 S HA 0.655 5.314 4.470 0.315 0.000 0.272 187 S C -0.703 173.942 174.600 0.075 0.000 1.150 187 S CA -0.668 57.573 58.200 0.068 0.000 0.849 187 S CB 1.806 65.032 63.200 0.043 0.000 1.113 187 S HN 0.070 nan 8.310 nan 0.000 0.458 188 S N 0.074 115.814 115.700 0.067 0.000 2.704 188 S HA 0.833 5.492 4.470 0.315 0.000 0.296 188 S C 0.787 175.402 174.600 0.026 0.000 1.138 188 S CA -0.489 57.745 58.200 0.057 0.000 0.875 188 S CB 1.403 64.649 63.200 0.077 0.000 1.151 188 S HN 1.232 nan 8.310 nan 0.000 0.500 189 G N -0.126 108.683 108.800 0.014 0.000 2.784 189 G HA2 0.388 4.537 3.960 0.315 0.000 0.208 189 G HA3 0.388 4.537 3.960 0.315 0.000 0.208 189 G C -0.221 174.659 174.900 -0.033 0.000 1.120 189 G CA 0.220 45.317 45.100 -0.004 0.000 0.774 189 G HN 0.752 nan 8.290 nan 0.000 0.528 190 D N -1.526 118.852 120.400 -0.037 0.000 2.970 190 D HA 0.325 5.154 4.640 0.315 0.000 0.344 190 D C -0.759 175.503 176.300 -0.063 0.000 1.365 190 D CA -0.811 53.148 54.000 -0.069 0.000 0.910 190 D CB 0.747 41.485 40.800 -0.104 0.000 1.445 190 D HN 0.049 nan 8.370 nan 0.000 0.532 191 M N 0.745 120.302 119.600 -0.070 0.000 2.093 191 M HA 0.362 5.031 4.480 0.315 0.000 0.297 191 M C -1.844 174.424 176.300 -0.053 0.000 0.938 191 M CA -0.494 54.765 55.300 -0.067 0.000 0.920 191 M CB 1.630 34.191 32.600 -0.066 0.000 1.517 191 M HN 0.232 nan 8.290 nan 0.000 0.427 192 D N 4.640 125.012 120.400 -0.047 0.000 2.359 192 D HA 0.332 5.161 4.640 0.315 0.000 0.230 192 D C -1.138 175.124 176.300 -0.064 0.000 1.118 192 D CA -0.060 53.900 54.000 -0.067 0.000 0.844 192 D CB 1.292 42.038 40.800 -0.089 0.000 1.059 192 D HN 0.494 nan 8.370 nan 0.000 0.493 193 V N 5.244 125.118 119.914 -0.066 0.000 2.333 193 V HA 0.225 4.533 4.120 0.315 0.000 0.274 193 V C 0.172 176.231 176.094 -0.059 0.000 1.028 193 V CA -0.884 61.387 62.300 -0.048 0.000 0.851 193 V CB 1.257 33.063 31.823 -0.029 0.000 1.000 193 V HN 0.410 nan 8.190 nan 0.000 0.456 194 L N 6.346 127.554 121.223 -0.024 0.000 2.255 194 L HA 0.613 5.142 4.340 0.315 0.000 0.289 194 L C -0.368 176.636 176.870 0.224 0.000 1.046 194 L CA 0.299 55.173 54.840 0.056 0.000 0.816 194 L CB 1.000 43.050 42.059 -0.016 0.000 1.197 194 L HN 0.641 nan 8.230 nan 0.000 0.427 195 L N 3.477 124.812 121.223 0.186 0.000 2.409 195 L HA 0.846 5.375 4.340 0.315 0.000 0.255 195 L C -0.408 176.385 176.870 -0.128 0.000 1.027 195 L CA 0.035 54.911 54.840 0.060 0.000 0.834 195 L CB 2.602 44.612 42.059 -0.082 0.000 1.426 195 L HN 0.630 nan 8.230 nan 0.000 0.411 196 T N -0.295 114.098 114.554 -0.268 0.000 2.718 196 T HA 0.408 4.947 4.350 0.315 0.000 0.306 196 T C -2.156 172.649 174.700 0.175 0.000 1.485 196 T CA -0.485 61.523 62.100 -0.153 0.000 0.997 196 T CB 1.015 69.630 68.868 -0.421 0.000 1.504 196 T HN 0.878 nan 8.240 nan 0.000 0.497 197 H N 0.896 120.056 119.070 0.150 0.000 2.895 197 H HA 0.430 5.175 4.556 0.315 0.000 0.373 197 H C -2.252 173.112 175.328 0.060 0.000 1.174 197 H CA -2.091 54.024 56.048 0.113 0.000 1.144 197 H CB 2.700 32.496 29.762 0.056 0.000 1.793 197 H HN 0.381 nan 8.280 nan 0.000 0.551 198 P HA -0.165 nan 4.420 nan 0.000 0.215 198 P C 1.294 178.536 177.300 -0.096 0.000 1.153 198 P CA 1.860 64.696 63.100 -0.440 0.000 0.853 198 P CB -0.009 31.364 31.700 -0.545 0.000 0.788 199 S N -2.125 113.682 115.700 0.177 0.000 2.603 199 S HA -0.055 4.604 4.470 0.315 0.000 0.229 199 S C 0.363 175.180 174.600 0.363 0.000 0.972 199 S CA -0.028 58.374 58.200 0.337 0.000 0.935 199 S CB -1.079 62.375 63.200 0.423 0.000 0.769 199 S HN -0.016 nan 8.310 nan 0.000 0.536 200 F N 1.451 121.494 119.950 0.156 0.000 2.496 200 F HA 0.686 5.401 4.527 0.313 0.000 0.341 200 F C -0.243 175.589 175.800 0.054 0.000 1.134 200 F CA -0.602 57.456 58.000 0.097 0.000 0.968 200 F CB 1.640 40.710 39.000 0.117 0.000 1.205 200 F HN -0.007 nan 8.300 nan 0.000 0.436 201 T N 2.672 116.981 114.554 -0.408 0.000 2.787 201 T HA 0.260 4.799 4.350 0.315 0.000 0.297 201 T C 0.867 175.332 174.700 -0.392 0.000 1.221 201 T CA -0.109 61.729 62.100 -0.437 0.000 1.006 201 T CB 1.872 70.642 68.868 -0.163 0.000 1.328 201 T HN 0.465 nan 8.240 nan 0.000 0.509 202 S N 0.940 116.485 115.700 -0.257 0.000 2.426 202 S HA -0.238 4.421 4.470 0.315 0.000 0.259 202 S C 1.380 175.931 174.600 -0.082 0.000 1.096 202 S CA 2.653 60.766 58.200 -0.146 0.000 1.219 202 S CB -0.333 62.819 63.200 -0.080 0.000 1.124 202 S HN 0.823 nan 8.310 nan 0.000 0.436 203 E N 1.095 121.264 120.200 -0.053 0.000 2.476 203 E HA 0.282 4.821 4.350 0.315 0.000 0.196 203 E C 0.567 177.171 176.600 0.006 0.000 1.029 203 E CA 0.072 56.461 56.400 -0.017 0.000 0.896 203 E CB -0.151 29.541 29.700 -0.013 0.000 1.012 203 E HN 0.403 nan 8.360 nan 0.000 0.475 204 S N -0.094 115.607 115.700 0.003 0.000 2.608 204 S HA 0.207 4.866 4.470 0.315 0.000 0.261 204 S C 0.351 175.019 174.600 0.114 0.000 1.314 204 S CA -0.551 57.682 58.200 0.055 0.000 0.992 204 S CB 0.832 64.071 63.200 0.065 0.000 0.935 204 S HN 0.037 nan 8.310 nan 0.000 0.564 205 T N 3.710 118.338 114.554 0.123 0.000 2.891 205 T HA 0.232 4.771 4.350 0.315 0.000 0.315 205 T C 0.126 174.922 174.700 0.160 0.000 1.054 205 T CA -0.721 61.449 62.100 0.118 0.000 0.958 205 T CB -0.082 68.829 68.868 0.072 0.000 1.008 205 T HN 0.697 nan 8.240 nan 0.000 0.521 206 K N 4.322 124.846 120.400 0.207 0.000 2.550 206 K HA -0.056 4.453 4.320 0.315 0.000 0.280 206 K C -0.418 176.169 176.600 -0.022 0.000 0.987 206 K CA 0.299 56.660 56.287 0.123 0.000 1.048 206 K CB 0.570 33.105 32.500 0.059 0.000 0.879 206 K HN 0.546 nan 8.250 nan 0.000 0.491 207 Q N 3.788 123.507 119.800 -0.136 0.000 2.462 207 Q HA 0.199 4.728 4.340 0.315 0.000 0.247 207 Q C -2.166 173.743 176.000 -0.151 0.000 1.044 207 Q CA -2.105 53.631 55.803 -0.112 0.000 0.803 207 Q CB 1.481 30.162 28.738 -0.096 0.000 1.190 207 Q HN 0.390 nan 8.270 nan 0.000 0.507 208 P HA -0.195 nan 4.420 nan 0.000 0.218 208 P C 0.587 177.906 177.300 0.030 0.000 1.148 208 P CA 1.265 64.341 63.100 -0.041 0.000 0.822 208 P CB 0.343 32.053 31.700 0.016 0.000 0.784 209 K N -0.163 120.244 120.400 0.010 0.000 2.044 209 K HA -0.147 4.362 4.320 0.315 0.000 0.210 209 K C 2.110 178.741 176.600 0.050 0.000 1.049 209 K CA 1.186 57.480 56.287 0.012 0.000 0.927 209 K CB -1.469 30.992 32.500 -0.064 0.000 0.713 209 K HN 0.113 nan 8.250 nan 0.000 0.443 210 L N 0.217 121.439 121.223 -0.002 0.000 1.978 210 L HA -0.261 4.268 4.340 0.315 0.000 0.218 210 L C 2.369 179.294 176.870 0.092 0.000 1.075 210 L CA 1.265 56.157 54.840 0.086 0.000 0.767 210 L CB -0.552 41.527 42.059 0.034 0.000 0.890 210 L HN 0.200 nan 8.230 nan 0.000 0.434 211 L N -1.080 120.132 121.223 -0.019 0.000 2.027 211 L HA -0.229 4.300 4.340 0.315 0.000 0.206 211 L C 2.424 179.256 176.870 -0.064 0.000 1.074 211 L CA 1.829 56.618 54.840 -0.084 0.000 0.745 211 L CB -0.730 41.270 42.059 -0.099 0.000 0.898 211 L HN 0.226 nan 8.230 nan 0.000 0.433 212 H N -0.473 118.544 119.070 -0.089 0.000 2.255 212 H HA -0.341 4.404 4.556 0.315 0.000 0.290 212 H C 2.332 177.603 175.328 -0.095 0.000 1.087 212 H CA 2.595 58.595 56.048 -0.080 0.000 1.213 212 H CB -0.134 29.596 29.762 -0.053 0.000 1.349 212 H HN 0.630 nan 8.280 nan 0.000 0.487 213 Q N 0.476 120.396 119.800 0.200 0.000 2.152 213 Q HA -0.164 4.365 4.340 0.315 0.000 0.206 213 Q C 2.261 178.269 176.000 0.012 0.000 0.985 213 Q CA 2.606 58.464 55.803 0.091 0.000 0.863 213 Q CB -0.173 28.607 28.738 0.070 0.000 0.904 213 Q HN 0.537 nan 8.270 nan 0.000 0.422 214 V N -1.744 118.131 119.914 -0.065 0.000 2.667 214 V HA -0.102 4.207 4.120 0.315 0.000 0.252 214 V C 2.251 178.217 176.094 -0.213 0.000 1.065 214 V CA 1.141 63.333 62.300 -0.180 0.000 1.083 214 V CB -0.736 30.862 31.823 -0.374 0.000 0.692 214 V HN 0.239 nan 8.190 nan 0.000 0.468 215 V N 0.641 120.402 119.914 -0.254 0.000 2.221 215 V HA -0.231 4.077 4.120 0.315 0.000 0.242 215 V C 2.646 178.607 176.094 -0.222 0.000 1.041 215 V CA 2.335 64.400 62.300 -0.392 0.000 0.995 215 V CB -1.013 30.493 31.823 -0.528 0.000 0.635 215 V HN 0.495 nan 8.190 nan 0.000 0.448 216 E N -0.128 120.008 120.200 -0.107 0.000 2.136 216 E HA -0.414 4.125 4.350 0.315 0.000 0.208 216 E C 2.238 178.801 176.600 -0.061 0.000 1.035 216 E CA 2.297 58.675 56.400 -0.035 0.000 0.838 216 E CB -0.233 29.496 29.700 0.050 0.000 0.748 216 E HN 0.595 nan 8.360 nan 0.000 0.459 217 Q N 0.906 120.668 119.800 -0.063 0.000 1.975 217 Q HA -0.157 4.371 4.340 0.315 0.000 0.205 217 Q C 2.106 178.059 176.000 -0.078 0.000 0.990 217 Q CA 1.616 57.380 55.803 -0.066 0.000 0.845 217 Q CB -0.466 28.234 28.738 -0.064 0.000 0.913 217 Q HN 0.329 nan 8.270 nan 0.000 0.420 218 L N 0.236 121.410 121.223 -0.082 0.000 2.353 218 L HA -0.191 4.338 4.340 0.315 0.000 0.220 218 L C 2.553 179.437 176.870 0.025 0.000 1.133 218 L CA 1.090 55.922 54.840 -0.014 0.000 0.798 218 L CB -0.341 41.730 42.059 0.021 0.000 0.922 218 L HN 0.370 nan 8.230 nan 0.000 0.445 219 Q N -0.213 119.550 119.800 -0.061 0.000 2.061 219 Q HA -0.181 4.348 4.340 0.315 0.000 0.195 219 Q C 2.209 178.084 176.000 -0.209 0.000 0.967 219 Q CA 0.963 56.718 55.803 -0.080 0.000 0.829 219 Q CB 0.009 28.704 28.738 -0.071 0.000 0.900 219 Q HN 0.361 nan 8.270 nan 0.000 0.450 220 K N 0.665 120.952 120.400 -0.189 0.000 2.044 220 K HA -0.148 4.361 4.320 0.315 0.000 0.210 220 K C 1.610 177.950 176.600 -0.434 0.000 1.049 220 K CA 1.334 57.473 56.287 -0.248 0.000 0.927 220 K CB -0.170 32.260 32.500 -0.116 0.000 0.713 220 K HN 0.076 nan 8.250 nan 0.000 0.443 221 V N 2.544 122.315 119.914 -0.239 0.000 3.490 221 V HA -0.017 4.292 4.120 0.315 0.000 0.315 221 V C -0.490 175.605 176.094 0.002 0.000 1.284 221 V CA 0.295 62.527 62.300 -0.113 0.000 1.233 221 V CB -1.263 30.551 31.823 -0.014 0.000 1.101 221 V HN 0.500 nan 8.190 nan 0.000 0.425 222 H N -1.663 117.466 119.070 0.098 0.000 2.655 222 H HA -0.261 4.484 4.556 0.315 0.000 0.313 222 H C 0.878 176.290 175.328 0.139 0.000 1.141 222 H CA 1.249 57.358 56.048 0.101 0.000 1.138 222 H CB -1.838 27.969 29.762 0.075 0.000 1.446 222 H HN 0.656 nan 8.280 nan 0.000 0.415 223 F N 0.657 120.635 119.950 0.047 0.000 2.243 223 F HA 0.261 4.976 4.527 0.313 0.000 0.287 223 F C 1.283 177.107 175.800 0.040 0.000 1.067 223 F CA 0.156 58.173 58.000 0.028 0.000 1.304 223 F CB 0.465 39.452 39.000 -0.021 0.000 1.087 223 F HN 0.073 nan 8.300 nan 0.000 0.513 224 I N 2.161 122.720 120.570 -0.018 0.000 2.322 224 I HA 0.083 4.442 4.170 0.315 0.000 0.292 224 I C 1.361 177.490 176.117 0.020 0.000 1.060 224 I CA 0.099 61.352 61.300 -0.078 0.000 1.309 224 I CB 1.102 39.132 38.000 0.049 0.000 1.415 224 I HN 0.311 nan 8.210 nan 0.000 0.492 225 T N 2.909 117.470 114.554 0.012 0.000 2.849 225 T HA -0.006 4.533 4.350 0.315 0.000 0.230 225 T C 0.549 175.321 174.700 0.120 0.000 1.071 225 T CA 0.317 62.476 62.100 0.100 0.000 1.559 225 T CB -0.243 68.721 68.868 0.160 0.000 1.141 225 T HN 0.496 nan 8.240 nan 0.000 0.417 226 D N 1.422 121.887 120.400 0.108 0.000 2.372 226 D HA 0.414 5.243 4.640 0.315 0.000 0.243 226 D C -0.521 175.857 176.300 0.130 0.000 1.297 226 D CA 0.000 54.081 54.000 0.134 0.000 0.958 226 D CB 0.009 40.918 40.800 0.181 0.000 1.114 226 D HN 0.492 nan 8.370 nan 0.000 0.496 227 T N 0.614 115.210 114.554 0.069 0.000 3.187 227 T HA 0.139 4.677 4.350 0.315 0.000 0.328 227 T C 0.681 175.248 174.700 -0.221 0.000 0.951 227 T CA -0.589 61.507 62.100 -0.007 0.000 1.049 227 T CB 0.740 69.730 68.868 0.203 0.000 1.015 227 T HN 0.124 nan 8.240 nan 0.000 0.461 228 L N 1.714 122.688 121.223 -0.414 0.000 2.056 228 L HA 0.129 4.658 4.340 0.315 0.000 0.207 228 L C 1.280 178.027 176.870 -0.205 0.000 1.078 228 L CA 1.422 56.019 54.840 -0.404 0.000 0.749 228 L CB -1.260 40.536 42.059 -0.438 0.000 0.901 228 L HN 0.849 nan 8.230 nan 0.000 0.433 229 S N -1.590 113.959 115.700 -0.251 0.000 2.622 229 S HA 0.539 5.198 4.470 0.315 0.000 0.275 229 S C -0.837 173.693 174.600 -0.117 0.000 1.112 229 S CA -1.113 57.022 58.200 -0.109 0.000 0.837 229 S CB 2.821 65.992 63.200 -0.049 0.000 1.082 229 S HN 0.248 nan 8.310 nan 0.000 0.456 230 K N 0.225 120.627 120.400 0.003 0.000 2.587 230 K HA 0.707 5.215 4.320 0.315 0.000 0.276 230 K C -0.851 175.775 176.600 0.043 0.000 0.956 230 K CA -0.323 56.007 56.287 0.071 0.000 0.857 230 K CB 1.430 34.082 32.500 0.252 0.000 1.431 230 K HN 1.431 nan 8.250 nan 0.000 0.420 231 G N 1.201 110.024 108.800 0.039 0.000 2.550 231 G HA2 0.213 4.362 3.960 0.315 0.000 0.293 231 G HA3 0.213 4.362 3.960 0.315 0.000 0.293 231 G C 0.026 174.933 174.900 0.012 0.000 1.402 231 G CA -0.136 44.978 45.100 0.024 0.000 0.784 231 G HN 0.765 nan 8.290 nan 0.000 0.482 232 E N -1.388 118.816 120.200 0.007 0.000 2.324 232 E HA -0.263 4.276 4.350 0.315 0.000 0.205 232 E C 1.577 178.146 176.600 -0.052 0.000 1.031 232 E CA 3.103 59.488 56.400 -0.024 0.000 0.836 232 E CB -0.219 29.470 29.700 -0.018 0.000 0.742 232 E HN 0.641 nan 8.360 nan 0.000 0.491 233 T N -3.899 110.653 114.554 -0.003 0.000 3.105 233 T HA 0.156 4.695 4.350 0.315 0.000 0.257 233 T C 0.433 175.153 174.700 0.034 0.000 0.949 233 T CA -0.200 61.907 62.100 0.012 0.000 0.959 233 T CB 0.090 69.003 68.868 0.076 0.000 1.205 233 T HN 0.104 nan 8.240 nan 0.000 0.496 234 K N 0.314 120.740 120.400 0.044 0.000 2.259 234 K HA 0.607 5.116 4.320 0.315 0.000 0.252 234 K C -2.031 174.619 176.600 0.084 0.000 0.936 234 K CA -1.189 55.126 56.287 0.047 0.000 0.810 234 K CB 1.746 34.260 32.500 0.024 0.000 1.143 234 K HN 0.221 nan 8.250 nan 0.000 0.427 235 F N 5.296 125.207 119.950 -0.065 0.000 2.536 235 F HA 0.456 5.171 4.527 0.312 0.000 0.322 235 F C -1.456 174.304 175.800 -0.067 0.000 1.144 235 F CA -0.735 57.225 58.000 -0.068 0.000 0.924 235 F CB 1.305 40.255 39.000 -0.084 0.000 1.181 235 F HN 0.390 nan 8.300 nan 0.000 0.438 236 M N 6.476 125.574 119.600 -0.836 0.000 2.181 236 M HA 0.730 5.399 4.480 0.315 0.000 0.323 236 M C -0.082 175.499 176.300 -1.197 0.000 1.004 236 M CA -0.541 54.304 55.300 -0.759 0.000 0.941 236 M CB 1.599 33.981 32.600 -0.363 0.000 1.579 236 M HN 0.808 nan 8.290 nan 0.000 0.427 237 G N 1.573 109.826 108.800 -0.911 0.000 2.749 237 G HA2 0.722 4.871 3.960 0.315 0.000 0.300 237 G HA3 0.722 4.871 3.960 0.315 0.000 0.300 237 G C -1.670 173.146 174.900 -0.140 0.000 1.352 237 G CA -0.624 44.164 45.100 -0.521 0.000 0.789 237 G HN 0.475 nan 8.290 nan 0.000 0.509 238 V N -0.200 119.697 119.914 -0.029 0.000 2.532 238 V HA 0.649 4.958 4.120 0.315 0.000 0.295 238 V C 0.437 176.489 176.094 -0.070 0.000 1.041 238 V CA -0.524 61.749 62.300 -0.045 0.000 0.926 238 V CB 0.501 32.232 31.823 -0.152 0.000 0.992 238 V HN 1.328 nan 8.190 nan 0.000 0.457 239 C N 3.297 122.493 119.300 -0.174 0.000 3.241 239 C HA 0.899 5.547 4.460 0.315 0.000 0.312 239 C C -0.981 173.769 174.990 -0.399 0.000 1.350 239 C CA -0.486 58.279 59.018 -0.422 0.000 1.415 239 C CB 1.436 28.709 27.740 -0.779 0.000 1.770 239 C HN 1.003 nan 8.230 nan 0.000 0.466 240 Q N 0.423 119.913 119.800 -0.517 0.000 2.565 240 Q HA 0.669 5.198 4.340 0.315 0.000 0.294 240 Q C -1.923 173.975 176.000 -0.170 0.000 1.005 240 Q CA -0.764 54.852 55.803 -0.311 0.000 0.771 240 Q CB 2.172 30.752 28.738 -0.263 0.000 1.486 240 Q HN 0.877 nan 8.270 nan 0.000 0.422 241 L N 3.301 124.526 121.223 0.002 0.000 2.272 241 L HA 0.467 4.996 4.340 0.315 0.000 0.289 241 L C -2.120 174.909 176.870 0.265 0.000 1.032 241 L CA -2.025 52.914 54.840 0.165 0.000 0.810 241 L CB 1.163 43.248 42.059 0.045 0.000 1.205 241 L HN 0.503 nan 8.230 nan 0.000 0.422 242 P HA -0.098 nan 4.420 nan 0.000 0.261 242 P C -0.213 177.153 177.300 0.111 0.000 1.165 242 P CA 0.348 63.530 63.100 0.137 0.000 0.759 242 P CB 0.544 32.323 31.700 0.131 0.000 0.772 243 S N 2.696 118.402 115.700 0.010 0.000 2.528 243 S HA 0.118 4.777 4.470 0.315 0.000 0.277 243 S C 0.174 174.731 174.600 -0.071 0.000 1.297 243 S CA -0.567 57.576 58.200 -0.096 0.000 1.052 243 S CB -0.071 63.038 63.200 -0.150 0.000 0.917 243 S HN 0.247 nan 8.310 nan 0.000 0.492 244 K N 4.262 124.593 120.400 -0.115 0.000 2.379 244 K HA 0.090 4.599 4.320 0.315 0.000 0.284 244 K C 0.008 176.566 176.600 -0.069 0.000 1.044 244 K CA -0.032 56.218 56.287 -0.062 0.000 0.974 244 K CB 0.046 32.514 32.500 -0.053 0.000 0.962 244 K HN 0.695 nan 8.250 nan 0.000 0.474 245 N N 3.935 122.613 118.700 -0.038 0.000 2.256 245 N HA -0.180 4.749 4.740 0.315 0.000 0.277 245 N C -0.273 175.214 175.510 -0.040 0.000 1.362 245 N CA 1.091 54.120 53.050 -0.034 0.000 0.861 245 N CB 0.077 38.553 38.487 -0.019 0.000 1.136 245 N HN 0.767 nan 8.380 nan 0.000 0.492 246 D N 0.837 121.209 120.400 -0.046 0.000 3.077 246 D HA -0.190 4.639 4.640 0.315 0.000 0.212 246 D C -1.079 175.187 176.300 -0.057 0.000 1.125 246 D CA 1.160 55.134 54.000 -0.043 0.000 0.970 246 D CB -0.786 39.997 40.800 -0.029 0.000 1.110 246 D HN 0.416 nan 8.370 nan 0.000 0.419 247 E N 0.675 120.824 120.200 -0.084 0.000 2.191 247 E HA 0.270 4.809 4.350 0.315 0.000 0.263 247 E C -0.226 176.273 176.600 -0.167 0.000 0.881 247 E CA -0.809 55.521 56.400 -0.117 0.000 0.757 247 E CB 1.582 31.204 29.700 -0.129 0.000 1.147 247 E HN 0.307 nan 8.360 nan 0.000 0.414 248 K N 2.729 123.042 120.400 -0.145 0.000 2.489 248 K HA -0.036 4.473 4.320 0.315 0.000 0.278 248 K C 0.012 176.466 176.600 -0.244 0.000 1.000 248 K CA -0.005 56.193 56.287 -0.148 0.000 1.012 248 K CB 0.533 32.981 32.500 -0.086 0.000 0.903 248 K HN 0.349 nan 8.250 nan 0.000 0.485 249 E N 3.052 123.134 120.200 -0.196 0.000 2.708 249 E HA -0.195 4.343 4.350 0.315 0.000 0.260 249 E C -0.101 176.385 176.600 -0.189 0.000 0.937 249 E CA 0.982 57.256 56.400 -0.210 0.000 0.953 249 E CB 0.073 29.712 29.700 -0.103 0.000 0.915 249 E HN 0.356 nan 8.360 nan 0.000 0.487 250 Y N 2.486 122.734 120.300 -0.087 0.000 2.686 250 Y HA 0.182 4.922 4.550 0.318 0.000 0.460 250 Y C -1.484 174.343 175.900 -0.121 0.000 1.427 250 Y CA -1.187 56.863 58.100 -0.082 0.000 2.017 250 Y CB -0.536 37.872 38.460 -0.087 0.000 1.798 250 Y HN 0.429 nan 8.280 nan 0.000 0.652 251 P HA 0.323 nan 4.420 nan 0.000 0.288 251 P C -1.641 175.575 177.300 -0.139 0.000 1.300 251 P CA -0.672 62.420 63.100 -0.014 0.000 0.910 251 P CB 1.108 32.828 31.700 0.033 0.000 1.256 252 H N -0.100 118.896 119.070 -0.122 0.000 2.481 252 H HA 0.576 5.320 4.556 0.314 0.000 0.339 252 H C 0.545 175.774 175.328 -0.164 0.000 1.131 252 H CA -0.011 55.868 56.048 -0.281 0.000 1.301 252 H CB 0.867 30.176 29.762 -0.755 0.000 1.476 252 H HN 0.262 nan 8.280 nan 0.000 0.529 253 R N 1.443 121.968 120.500 0.042 0.000 2.781 253 R HA 0.517 5.046 4.340 0.315 0.000 0.269 253 R C -0.960 175.394 176.300 0.089 0.000 1.025 253 R CA -1.380 54.840 56.100 0.199 0.000 0.914 253 R CB 1.224 31.569 30.300 0.075 0.000 1.236 253 R HN 0.302 nan 8.270 nan 0.000 0.465 254 R N 1.264 121.729 120.500 -0.059 0.000 2.522 254 R HA 0.312 4.840 4.340 0.315 0.000 0.284 254 R C -0.058 176.153 176.300 -0.147 0.000 1.032 254 R CA 0.046 55.981 56.100 -0.276 0.000 1.049 254 R CB -0.030 29.983 30.300 -0.477 0.000 0.956 254 R HN 0.715 nan 8.270 nan 0.000 0.422 255 I N 1.647 122.143 120.570 -0.124 0.000 2.722 255 I HA 0.279 4.638 4.170 0.315 0.000 0.292 255 I C -1.620 174.492 176.117 -0.010 0.000 1.267 255 I CA -0.601 60.678 61.300 -0.034 0.000 1.036 255 I CB 2.539 40.565 38.000 0.043 0.000 1.281 255 I HN 0.509 nan 8.210 nan 0.000 0.423 256 D N 6.879 127.280 120.400 0.003 0.000 2.645 256 D HA 0.702 5.531 4.640 0.315 0.000 0.228 256 D C -1.173 175.165 176.300 0.062 0.000 1.148 256 D CA -0.144 53.863 54.000 0.012 0.000 0.860 256 D CB 2.909 43.658 40.800 -0.084 0.000 1.548 256 D HN 0.365 nan 8.370 nan 0.000 0.460 257 I N 0.672 121.321 120.570 0.132 0.000 2.686 257 I HA 0.484 4.843 4.170 0.315 0.000 0.295 257 I C -0.815 175.315 176.117 0.022 0.000 1.114 257 I CA -0.686 60.650 61.300 0.059 0.000 1.038 257 I CB 2.175 40.208 38.000 0.056 0.000 1.238 257 I HN 0.055 nan 8.210 nan 0.000 0.420 258 R N 4.262 124.736 120.500 -0.042 0.000 2.575 258 R HA 0.671 5.200 4.340 0.315 0.000 0.293 258 R C -1.802 174.497 176.300 -0.001 0.000 0.983 258 R CA -0.717 55.357 56.100 -0.044 0.000 0.887 258 R CB 1.703 31.910 30.300 -0.154 0.000 1.184 258 R HN 0.478 nan 8.270 nan 0.000 0.445 259 L N 5.700 126.941 121.223 0.030 0.000 2.295 259 L HA 0.605 5.134 4.340 0.315 0.000 0.285 259 L C -1.102 175.905 176.870 0.228 0.000 1.035 259 L CA -0.148 54.733 54.840 0.069 0.000 0.806 259 L CB 1.259 43.300 42.059 -0.029 0.000 1.214 259 L HN 0.582 nan 8.230 nan 0.000 0.426 260 I N 4.882 125.628 120.570 0.294 0.000 2.785 260 I HA 0.477 4.836 4.170 0.315 0.000 0.302 260 I C -2.379 173.865 176.117 0.213 0.000 1.069 260 I CA -2.243 59.260 61.300 0.338 0.000 1.045 260 I CB 2.205 40.364 38.000 0.265 0.000 1.236 260 I HN 0.440 nan 8.210 nan 0.000 0.429 261 P HA 0.121 nan 4.420 nan 0.000 0.276 261 P C 0.323 177.485 177.300 -0.229 0.000 1.235 261 P CA -0.421 62.258 63.100 -0.702 0.000 0.772 261 P CB 0.901 32.132 31.700 -0.780 0.000 0.871 262 K N 4.050 124.335 120.400 -0.192 0.000 2.163 262 K HA -0.274 4.235 4.320 0.315 0.000 0.210 262 K C 1.164 177.793 176.600 0.048 0.000 1.048 262 K CA 2.238 58.487 56.287 -0.062 0.000 0.928 262 K CB -0.269 32.204 32.500 -0.045 0.000 0.716 262 K HN 0.544 nan 8.250 nan 0.000 0.459 263 D N -0.139 120.263 120.400 0.004 0.000 2.219 263 D HA -0.213 4.616 4.640 0.315 0.000 0.205 263 D C 1.064 177.439 176.300 0.124 0.000 0.970 263 D CA 1.106 55.144 54.000 0.063 0.000 0.851 263 D CB -0.111 40.702 40.800 0.021 0.000 0.943 263 D HN 0.608 nan 8.370 nan 0.000 0.488 264 Q N -1.353 118.526 119.800 0.132 0.000 2.282 264 Q HA 0.027 4.555 4.340 0.315 0.000 0.206 264 Q C 1.329 177.472 176.000 0.238 0.000 0.878 264 Q CA -0.475 55.441 55.803 0.189 0.000 0.944 264 Q CB -0.175 28.697 28.738 0.224 0.000 1.100 264 Q HN 0.102 nan 8.270 nan 0.000 0.509 265 Y N 1.871 122.195 120.300 0.040 0.000 1.979 265 Y HA -0.351 4.407 4.550 0.348 0.000 0.262 265 Y C 1.732 177.562 175.900 -0.117 0.000 1.142 265 Y CA 1.463 59.508 58.100 -0.091 0.000 1.096 265 Y CB -0.959 37.335 38.460 -0.277 0.000 0.958 265 Y HN 0.084 nan 8.280 nan 0.000 0.484 266 Y N -1.422 118.914 120.300 0.060 0.000 2.132 266 Y HA -0.354 4.363 4.550 0.278 0.000 0.280 266 Y C 3.011 178.876 175.900 -0.058 0.000 1.193 266 Y CA 1.505 59.560 58.100 -0.076 0.000 1.157 266 Y CB -1.511 36.908 38.460 -0.067 0.000 0.966 266 Y HN 0.201 nan 8.280 nan 0.000 0.511 267 C N -0.145 119.230 119.300 0.126 0.000 2.436 267 C HA -0.158 4.491 4.460 0.315 0.000 0.277 267 C C 3.130 178.179 174.990 0.097 0.000 1.241 267 C CA 1.510 60.574 59.018 0.076 0.000 1.721 267 C CB -1.510 26.283 27.740 0.087 0.000 2.043 267 C HN 0.787 nan 8.230 nan 0.000 0.472 268 G N 0.172 109.049 108.800 0.129 0.000 2.440 268 G HA2 -0.175 3.974 3.960 0.315 0.000 0.218 268 G HA3 -0.175 3.974 3.960 0.315 0.000 0.218 268 G C 1.620 176.637 174.900 0.194 0.000 1.154 268 G CA 1.518 46.765 45.100 0.245 0.000 0.767 268 G HN 0.411 nan 8.290 nan 0.000 0.552 269 V N 1.170 121.040 119.914 -0.073 0.000 2.233 269 V HA -0.177 4.132 4.120 0.315 0.000 0.247 269 V C 2.661 178.729 176.094 -0.044 0.000 1.050 269 V CA 1.770 63.961 62.300 -0.182 0.000 1.010 269 V CB -0.901 30.665 31.823 -0.429 0.000 0.637 269 V HN 0.370 nan 8.190 nan 0.000 0.444 270 L N -0.236 120.971 121.223 -0.026 0.000 1.990 270 L HA -0.246 4.283 4.340 0.315 0.000 0.213 270 L C 2.398 179.282 176.870 0.023 0.000 1.072 270 L CA 2.475 57.301 54.840 -0.025 0.000 0.755 270 L CB -1.111 40.912 42.059 -0.060 0.000 0.889 270 L HN 0.468 nan 8.230 nan 0.000 0.432 271 Y N -0.046 120.193 120.300 -0.102 0.000 2.053 271 Y HA -0.299 4.435 4.550 0.307 0.000 0.277 271 Y C 2.216 177.947 175.900 -0.282 0.000 1.159 271 Y CA 1.980 59.952 58.100 -0.212 0.000 1.125 271 Y CB -1.127 37.132 38.460 -0.335 0.000 0.969 271 Y HN 0.249 nan 8.280 nan 0.000 0.492 272 F N 0.249 119.960 119.950 -0.399 0.000 2.365 272 F HA -0.150 4.558 4.527 0.302 0.000 0.300 272 F C 2.352 177.980 175.800 -0.287 0.000 1.090 272 F CA 1.758 59.479 58.000 -0.466 0.000 1.408 272 F CB -0.781 38.025 39.000 -0.323 0.000 1.060 272 F HN 0.032 nan 8.300 nan 0.000 0.534 273 T N -1.131 113.385 114.554 -0.063 0.000 2.904 273 T HA 0.260 4.799 4.350 0.315 0.000 0.267 273 T C 1.414 176.026 174.700 -0.146 0.000 1.059 273 T CA 0.736 62.785 62.100 -0.084 0.000 1.137 273 T CB -0.842 67.972 68.868 -0.090 0.000 0.879 273 T HN 0.496 nan 8.240 nan 0.000 0.467 274 G N 1.524 110.212 108.800 -0.188 0.000 2.693 274 G HA2 -0.172 3.977 3.960 0.315 0.000 0.226 274 G HA3 -0.172 3.977 3.960 0.315 0.000 0.226 274 G C 0.232 174.901 174.900 -0.385 0.000 1.354 274 G CA -0.309 44.692 45.100 -0.164 0.000 0.873 274 G HN 1.003 nan 8.290 nan 0.000 0.562 275 S N -0.976 114.595 115.700 -0.216 0.000 2.625 275 S HA 0.417 5.075 4.470 0.315 0.000 0.258 275 S C 1.012 175.690 174.600 0.130 0.000 1.256 275 S CA 0.911 59.123 58.200 0.019 0.000 0.983 275 S CB 1.020 64.273 63.200 0.087 0.000 1.032 275 S HN 0.666 nan 8.310 nan 0.000 0.572 276 D N 0.306 120.774 120.400 0.113 0.000 2.149 276 D HA -0.025 4.804 4.640 0.315 0.000 0.206 276 D C 2.049 178.446 176.300 0.161 0.000 0.967 276 D CA 1.205 55.280 54.000 0.124 0.000 0.848 276 D CB -0.230 40.619 40.800 0.081 0.000 0.998 276 D HN 0.627 nan 8.370 nan 0.000 0.474 277 I N -0.534 120.128 120.570 0.152 0.000 2.286 277 I HA -0.220 4.139 4.170 0.315 0.000 0.248 277 I C 2.349 178.586 176.117 0.200 0.000 1.115 277 I CA 1.147 62.533 61.300 0.144 0.000 1.392 277 I CB -1.348 36.720 38.000 0.114 0.000 1.065 277 I HN -0.141 nan 8.210 nan 0.000 0.418 278 F N 3.179 123.180 119.950 0.085 0.000 2.095 278 F HA -0.246 4.512 4.527 0.386 0.000 0.298 278 F C 2.129 178.005 175.800 0.127 0.000 1.104 278 F CA 2.344 60.416 58.000 0.120 0.000 1.232 278 F CB -0.859 38.209 39.000 0.113 0.000 0.987 278 F HN 0.136 nan 8.300 nan 0.000 0.475 279 N N 0.130 119.110 118.700 0.467 0.000 2.104 279 N HA -0.210 4.719 4.740 0.315 0.000 0.190 279 N C 1.699 177.271 175.510 0.103 0.000 1.024 279 N CA 1.861 55.089 53.050 0.297 0.000 0.853 279 N CB -0.159 38.492 38.487 0.274 0.000 1.008 279 N HN 0.331 nan 8.380 nan 0.000 0.424 280 K N 0.785 121.242 120.400 0.095 0.000 1.987 280 K HA -0.156 4.353 4.320 0.315 0.000 0.216 280 K C 1.629 178.239 176.600 0.018 0.000 1.051 280 K CA 1.697 58.012 56.287 0.047 0.000 0.942 280 K CB -0.465 32.068 32.500 0.055 0.000 0.722 280 K HN 0.290 nan 8.250 nan 0.000 0.444 281 N N 0.870 119.586 118.700 0.027 0.000 2.094 281 N HA -0.219 4.709 4.740 0.315 0.000 0.191 281 N C 1.954 177.459 175.510 -0.007 0.000 1.023 281 N CA 1.579 54.656 53.050 0.045 0.000 0.857 281 N CB -0.150 38.389 38.487 0.086 0.000 1.013 281 N HN 0.208 nan 8.380 nan 0.000 0.426 282 M N 1.203 120.731 119.600 -0.121 0.000 2.086 282 M HA -0.108 4.561 4.480 0.315 0.000 0.261 282 M C 1.914 178.080 176.300 -0.224 0.000 1.067 282 M CA 1.463 56.596 55.300 -0.278 0.000 1.116 282 M CB 0.086 32.520 32.600 -0.277 0.000 1.348 282 M HN -0.002 nan 8.290 nan 0.000 0.407 283 R N 0.444 120.880 120.500 -0.107 0.000 2.117 283 R HA -0.184 4.344 4.340 0.315 0.000 0.243 283 R C 2.263 178.509 176.300 -0.090 0.000 1.143 283 R CA 1.561 57.613 56.100 -0.080 0.000 0.968 283 R CB -0.881 29.391 30.300 -0.046 0.000 0.863 283 R HN 0.599 nan 8.270 nan 0.000 0.444 284 A N 0.476 123.249 122.820 -0.077 0.000 1.828 284 A HA -0.253 4.256 4.320 0.315 0.000 0.215 284 A C 1.981 179.503 177.584 -0.104 0.000 1.203 284 A CA 1.857 53.858 52.037 -0.059 0.000 0.614 284 A CB -1.024 17.976 19.000 -0.000 0.000 0.844 284 A HN 0.488 nan 8.150 nan 0.000 0.445 285 H N -0.173 118.740 119.070 -0.261 0.000 2.289 285 H HA -0.075 4.672 4.556 0.319 0.000 0.296 285 H C 2.144 177.263 175.328 -0.349 0.000 1.091 285 H CA 2.437 58.264 56.048 -0.368 0.000 1.274 285 H CB -0.306 28.957 29.762 -0.832 0.000 1.364 285 H HN 0.411 nan 8.280 nan 0.000 0.490 286 A N 0.995 123.653 122.820 -0.271 0.000 1.997 286 A HA -0.194 4.315 4.320 0.315 0.000 0.221 286 A C 2.394 179.958 177.584 -0.034 0.000 1.172 286 A CA 1.753 53.733 52.037 -0.096 0.000 0.645 286 A CB -0.808 18.140 19.000 -0.085 0.000 0.813 286 A HN 0.509 nan 8.150 nan 0.000 0.454 287 L N -0.530 120.618 121.223 -0.125 0.000 2.072 287 L HA -0.051 4.478 4.340 0.315 0.000 0.205 287 L C 2.184 178.932 176.870 -0.205 0.000 1.079 287 L CA 1.925 56.690 54.840 -0.126 0.000 0.752 287 L CB -1.244 40.753 42.059 -0.103 0.000 0.906 287 L HN 0.344 nan 8.230 nan 0.000 0.436 288 E N 0.269 120.305 120.200 -0.272 0.000 2.160 288 E HA -0.179 4.359 4.350 0.315 0.000 0.195 288 E C 1.646 178.051 176.600 -0.325 0.000 0.991 288 E CA 0.873 57.090 56.400 -0.305 0.000 0.810 288 E CB -0.148 29.348 29.700 -0.340 0.000 0.742 288 E HN 0.314 nan 8.360 nan 0.000 0.466 289 K N -0.445 119.738 120.400 -0.362 0.000 2.437 289 K HA 0.195 4.704 4.320 0.315 0.000 0.198 289 K C 0.690 176.949 176.600 -0.568 0.000 1.024 289 K CA 0.482 56.608 56.287 -0.268 0.000 1.148 289 K CB 0.284 32.764 32.500 -0.033 0.000 0.860 289 K HN 0.190 nan 8.250 nan 0.000 0.515 290 G N 1.421 109.887 108.800 -0.556 0.000 2.248 290 G HA2 -0.235 3.914 3.960 0.315 0.000 0.252 290 G HA3 -0.235 3.914 3.960 0.315 0.000 0.252 290 G C -0.470 173.876 174.900 -0.923 0.000 1.085 290 G CA -0.331 44.350 45.100 -0.699 0.000 0.845 290 G HN 0.202 nan 8.290 nan 0.000 0.494 291 F N -1.378 118.508 119.950 -0.107 0.000 2.643 291 F HA 0.809 5.527 4.527 0.320 0.000 0.314 291 F C 0.171 175.915 175.800 -0.094 0.000 1.096 291 F CA -0.787 57.155 58.000 -0.097 0.000 0.953 291 F CB 2.078 41.023 39.000 -0.091 0.000 1.345 291 F HN 0.087 nan 8.300 nan 0.000 0.468 292 T N 3.198 117.832 114.554 0.132 0.000 2.841 292 T HA 0.710 5.249 4.350 0.315 0.000 0.285 292 T C -0.854 173.861 174.700 0.025 0.000 0.991 292 T CA -0.469 61.654 62.100 0.039 0.000 0.966 292 T CB 0.339 69.209 68.868 0.004 0.000 0.962 292 T HN 0.390 nan 8.240 nan 0.000 0.438 293 I N 4.530 125.095 120.570 -0.008 0.000 3.076 293 I HA 0.610 4.968 4.170 0.315 0.000 0.313 293 I C 0.559 176.640 176.117 -0.060 0.000 1.053 293 I CA -0.810 60.471 61.300 -0.031 0.000 1.048 293 I CB 1.734 39.703 38.000 -0.051 0.000 1.264 293 I HN 0.940 nan 8.210 nan 0.000 0.498 294 N N 0.247 118.892 118.700 -0.091 0.000 3.441 294 N HA 0.130 5.059 4.740 0.315 0.000 0.313 294 N C 0.044 175.364 175.510 -0.317 0.000 1.526 294 N CA -0.584 52.352 53.050 -0.191 0.000 0.871 294 N CB 1.089 39.536 38.487 -0.067 0.000 1.779 294 N HN 0.440 nan 8.380 nan 0.000 0.529 295 E N 0.139 119.992 120.200 -0.577 0.000 2.152 295 E HA -0.140 4.399 4.350 0.315 0.000 0.192 295 E C 0.927 177.331 176.600 -0.326 0.000 0.983 295 E CA 1.604 57.659 56.400 -0.575 0.000 0.818 295 E CB -0.447 28.839 29.700 -0.689 0.000 0.758 295 E HN 0.635 nan 8.360 nan 0.000 0.467 296 Y N 2.096 122.400 120.300 0.006 0.000 2.205 296 Y HA 0.059 4.802 4.550 0.322 0.000 0.292 296 Y C 1.999 177.917 175.900 0.031 0.000 1.119 296 Y CA 1.005 59.133 58.100 0.046 0.000 1.117 296 Y CB -0.291 38.186 38.460 0.028 0.000 1.037 296 Y HN 0.106 nan 8.280 nan 0.000 0.510 297 T N -2.257 112.418 114.554 0.203 0.000 2.669 297 T HA 0.563 5.102 4.350 0.315 0.000 0.283 297 T C -1.282 173.442 174.700 0.040 0.000 1.019 297 T CA -0.870 61.291 62.100 0.101 0.000 1.039 297 T CB 1.521 70.436 68.868 0.078 0.000 1.374 297 T HN 0.096 nan 8.240 nan 0.000 0.523 298 I N 0.205 120.778 120.570 0.006 0.000 2.466 298 I HA 0.648 5.007 4.170 0.315 0.000 0.289 298 I C -0.932 175.139 176.117 -0.076 0.000 1.026 298 I CA -0.978 60.296 61.300 -0.043 0.000 1.078 298 I CB 1.318 39.274 38.000 -0.073 0.000 1.249 298 I HN 0.644 nan 8.210 nan 0.000 0.429 299 R N 7.609 128.100 120.500 -0.015 0.000 2.599 299 R HA 0.500 5.029 4.340 0.315 0.000 0.295 299 R C -2.679 173.715 176.300 0.156 0.000 0.963 299 R CA -1.900 54.210 56.100 0.017 0.000 0.883 299 R CB 1.706 32.013 30.300 0.011 0.000 1.171 299 R HN 0.361 nan 8.270 nan 0.000 0.450 300 P HA -0.007 nan 4.420 nan 0.000 0.275 300 P C -0.479 176.851 177.300 0.050 0.000 1.276 300 P CA -0.467 62.801 63.100 0.279 0.000 0.782 300 P CB 0.400 32.184 31.700 0.141 0.000 0.851 301 L N 4.321 125.502 121.223 -0.070 0.000 2.499 301 L HA 0.242 4.771 4.340 0.315 0.000 0.273 301 L C 1.219 178.020 176.870 -0.114 0.000 1.195 301 L CA 0.398 55.169 54.840 -0.114 0.000 0.882 301 L CB -0.540 41.420 42.059 -0.165 0.000 1.133 301 L HN 0.476 nan 8.230 nan 0.000 0.483 302 G N 3.707 112.461 108.800 -0.076 0.000 2.353 302 G HA2 0.176 4.324 3.960 0.315 0.000 0.239 302 G HA3 0.176 4.324 3.960 0.315 0.000 0.239 302 G C 0.918 175.771 174.900 -0.078 0.000 1.295 302 G CA -0.019 45.042 45.100 -0.065 0.000 0.884 302 G HN 0.680 nan 8.290 nan 0.000 0.537 303 V N 2.300 122.173 119.914 -0.068 0.000 3.026 303 V HA -0.129 4.180 4.120 0.315 0.000 0.265 303 V C 2.703 178.764 176.094 -0.056 0.000 1.121 303 V CA 2.847 65.107 62.300 -0.066 0.000 1.142 303 V CB -0.595 31.196 31.823 -0.052 0.000 0.730 303 V HN 1.014 nan 8.190 nan 0.000 0.503 304 T N -2.788 111.737 114.554 -0.049 0.000 2.755 304 T HA 0.252 4.791 4.350 0.315 0.000 0.251 304 T C 1.477 176.150 174.700 -0.045 0.000 1.044 304 T CA 1.452 63.526 62.100 -0.042 0.000 1.154 304 T CB 0.385 69.232 68.868 -0.035 0.000 0.866 304 T HN 0.662 nan 8.240 nan 0.000 0.416 305 G N -0.114 108.657 108.800 -0.049 0.000 4.554 305 G HA2 0.362 4.511 3.960 0.315 0.000 0.210 305 G HA3 0.362 4.511 3.960 0.315 0.000 0.210 305 G C -0.150 174.720 174.900 -0.050 0.000 0.674 305 G CA 0.219 45.290 45.100 -0.050 0.000 0.801 305 G HN 1.575 nan 8.290 nan 0.000 0.555 306 V N -2.956 116.930 119.914 -0.047 0.000 2.915 306 V HA 0.848 5.157 4.120 0.315 0.000 0.273 306 V C -0.974 175.098 176.094 -0.037 0.000 1.538 306 V CA -0.597 61.678 62.300 -0.042 0.000 0.946 306 V CB 0.866 32.669 31.823 -0.034 0.000 1.183 306 V HN 1.780 nan 8.190 nan 0.000 0.446 307 A N 2.410 125.210 122.820 -0.033 0.000 2.500 307 A HA 0.945 5.454 4.320 0.315 0.000 0.291 307 A C 0.309 177.880 177.584 -0.021 0.000 1.048 307 A CA 0.055 52.075 52.037 -0.028 0.000 0.791 307 A CB 1.178 20.160 19.000 -0.031 0.000 1.309 307 A HN 2.487 nan 8.150 nan 0.000 0.397 308 G N 0.305 109.093 108.800 -0.021 0.000 2.492 308 G HA2 0.410 4.559 3.960 0.315 0.000 0.308 308 G HA3 0.410 4.559 3.960 0.315 0.000 0.308 308 G C 0.245 175.133 174.900 -0.019 0.000 1.323 308 G CA 1.098 46.186 45.100 -0.020 0.000 1.132 308 G HN 1.853 nan 8.290 nan 0.000 0.630 309 E N -1.308 118.878 120.200 -0.023 0.000 6.253 309 E HA -0.115 4.423 4.350 0.315 0.000 0.182 309 E C -2.417 174.160 176.600 -0.039 0.000 1.242 309 E CA 0.307 56.691 56.400 -0.028 0.000 1.417 309 E CB -0.897 28.788 29.700 -0.025 0.000 0.969 309 E HN 0.384 nan 8.360 nan 0.000 0.317 310 P HA 0.082 nan 4.420 nan 0.000 0.268 310 P C -0.379 176.874 177.300 -0.078 0.000 1.205 310 P CA -0.353 62.716 63.100 -0.051 0.000 0.771 310 P CB 0.503 32.188 31.700 -0.024 0.000 0.858 311 L N 4.717 125.853 121.223 -0.145 0.000 2.379 311 L HA 0.432 4.960 4.340 0.315 0.000 0.269 311 L C -1.930 174.917 176.870 -0.037 0.000 1.084 311 L CA -2.418 52.302 54.840 -0.200 0.000 0.802 311 L CB -0.585 41.095 42.059 -0.633 0.000 1.175 311 L HN 0.270 nan 8.230 nan 0.000 0.448 312 P HA 0.108 nan 4.420 nan 0.000 0.268 312 P C -0.683 176.727 177.300 0.183 0.000 1.282 312 P CA -0.037 63.125 63.100 0.103 0.000 0.880 312 P CB 0.182 31.935 31.700 0.087 0.000 0.971 313 V N 4.090 124.090 119.914 0.143 0.000 2.318 313 V HA 0.107 4.416 4.120 0.315 0.000 0.271 313 V C 0.611 176.745 176.094 0.067 0.000 1.030 313 V CA 0.160 62.529 62.300 0.114 0.000 0.844 313 V CB 0.992 32.898 31.823 0.139 0.000 1.015 313 V HN 0.358 nan 8.190 nan 0.000 0.460 314 D N 2.488 122.864 120.400 -0.040 0.000 2.363 314 D HA 0.264 5.092 4.640 0.315 0.000 0.214 314 D C 0.631 176.692 176.300 -0.398 0.000 1.093 314 D CA 0.522 54.462 54.000 -0.100 0.000 0.837 314 D CB 0.653 41.444 40.800 -0.014 0.000 0.948 314 D HN 0.596 nan 8.370 nan 0.000 0.507 315 S N -1.205 114.158 115.700 -0.561 0.000 2.688 315 S HA 0.044 4.703 4.470 0.315 0.000 0.266 315 S C -0.064 174.218 174.600 -0.531 0.000 1.061 315 S CA -0.702 56.925 58.200 -0.954 0.000 0.844 315 S CB 0.335 63.266 63.200 -0.449 0.000 1.103 315 S HN -0.098 nan 8.310 nan 0.000 0.471 316 E N 0.745 120.703 120.200 -0.403 0.000 2.106 316 E HA -0.122 4.416 4.350 0.315 0.000 0.192 316 E C 1.579 177.852 176.600 -0.545 0.000 0.984 316 E CA 1.186 57.369 56.400 -0.362 0.000 0.806 316 E CB -0.261 29.273 29.700 -0.276 0.000 0.750 316 E HN 0.493 nan 8.360 nan 0.000 0.458 317 K N 1.947 122.148 120.400 -0.333 0.000 2.000 317 K HA -0.220 4.288 4.320 0.315 0.000 0.218 317 K C 1.637 178.189 176.600 -0.081 0.000 1.053 317 K CA 2.096 58.398 56.287 0.025 0.000 0.946 317 K CB -0.571 32.110 32.500 0.302 0.000 0.723 317 K HN -0.097 nan 8.250 nan 0.000 0.446 318 D N 0.146 120.413 120.400 -0.220 0.000 2.191 318 D HA -0.212 4.617 4.640 0.315 0.000 0.195 318 D C 1.883 177.792 176.300 -0.652 0.000 1.003 318 D CA 1.663 55.396 54.000 -0.446 0.000 0.867 318 D CB -0.206 40.357 40.800 -0.395 0.000 0.926 318 D HN 0.357 nan 8.370 nan 0.000 0.450 319 I N -0.308 120.005 120.570 -0.428 0.000 2.113 319 I HA -0.290 4.069 4.170 0.315 0.000 0.238 319 I C 2.103 178.040 176.117 -0.300 0.000 1.070 319 I CA 0.890 61.973 61.300 -0.362 0.000 1.332 319 I CB -0.385 37.349 38.000 -0.444 0.000 1.044 319 I HN -0.066 nan 8.210 nan 0.000 0.402 320 F N 1.347 121.184 119.950 -0.188 0.000 2.154 320 F HA -0.256 4.306 4.527 0.060 0.000 0.301 320 F C 2.243 177.999 175.800 -0.073 0.000 1.087 320 F CA 1.430 59.387 58.000 -0.072 0.000 1.274 320 F CB -0.919 38.052 39.000 -0.048 0.000 1.009 320 F HN 0.138 nan 8.300 nan 0.000 0.485 321 D N -0.539 119.843 120.400 -0.030 0.000 2.108 321 D HA -0.233 4.596 4.640 0.315 0.000 0.190 321 D C 2.247 178.490 176.300 -0.095 0.000 0.995 321 D CA 1.798 55.726 54.000 -0.119 0.000 0.834 321 D CB -0.869 39.779 40.800 -0.254 0.000 0.967 321 D HN 0.229 nan 8.370 nan 0.000 0.446 322 Y N 1.001 121.245 120.300 -0.093 0.000 2.102 322 Y HA -0.169 4.573 4.550 0.320 0.000 0.280 322 Y C 2.352 178.203 175.900 -0.082 0.000 1.178 322 Y CA 0.821 58.773 58.100 -0.247 0.000 1.146 322 Y CB -1.161 36.908 38.460 -0.652 0.000 0.968 322 Y HN 0.174 nan 8.280 nan 0.000 0.504 323 I N -0.250 120.404 120.570 0.141 0.000 3.735 323 I HA 0.043 4.401 4.170 0.315 0.000 0.310 323 I C -0.053 176.289 176.117 0.374 0.000 1.270 323 I CA 0.052 61.508 61.300 0.260 0.000 1.207 323 I CB -0.638 37.450 38.000 0.147 0.000 1.013 323 I HN 0.233 nan 8.210 nan 0.000 0.452 324 Q N -0.770 119.220 119.800 0.317 0.000 2.448 324 Q HA -0.225 4.304 4.340 0.315 0.000 0.357 324 Q C -1.958 174.336 176.000 0.489 0.000 1.443 324 Q CA 1.002 57.013 55.803 0.348 0.000 0.996 324 Q CB -2.816 26.115 28.738 0.322 0.000 1.180 324 Q HN 0.700 nan 8.270 nan 0.000 0.338 325 W N 1.758 123.084 121.300 0.044 0.000 3.256 325 W HA 0.394 5.223 4.660 0.282 0.000 0.324 325 W C -0.127 176.358 176.519 -0.056 0.000 1.196 325 W CA -1.377 55.930 57.345 -0.063 0.000 1.206 325 W CB 1.278 30.693 29.460 -0.074 0.000 1.385 325 W HN 0.349 nan 8.180 nan 0.000 0.522 326 K N 2.888 123.261 120.400 -0.045 0.000 2.412 326 K HA 0.069 4.578 4.320 0.315 0.000 0.281 326 K C -0.125 176.267 176.600 -0.348 0.000 1.027 326 K CA -0.253 55.960 56.287 -0.123 0.000 0.989 326 K CB 0.647 33.059 32.500 -0.147 0.000 0.935 326 K HN 0.362 nan 8.250 nan 0.000 0.475 327 Y N 4.973 124.948 120.300 -0.542 0.000 2.834 327 Y HA -0.069 4.608 4.550 0.211 0.000 0.355 327 Y C -0.147 175.192 175.900 -0.936 0.000 1.287 327 Y CA -0.045 57.384 58.100 -1.118 0.000 1.647 327 Y CB 0.049 38.334 38.460 -0.293 0.000 1.221 327 Y HN 0.554 nan 8.280 nan 0.000 0.519 328 R N 4.664 124.549 120.500 -1.025 0.000 2.641 328 R HA 0.111 4.640 4.340 0.315 0.000 0.269 328 R C -0.017 176.377 176.300 0.158 0.000 1.074 328 R CA -0.398 55.579 56.100 -0.206 0.000 1.133 328 R CB 0.528 30.880 30.300 0.087 0.000 1.029 328 R HN 0.722 nan 8.270 nan 0.000 0.488 329 E N 3.302 123.549 120.200 0.079 0.000 2.283 329 E HA 0.095 4.634 4.350 0.315 0.000 0.278 329 E C -1.429 175.226 176.600 0.092 0.000 1.027 329 E CA -1.852 54.596 56.400 0.080 0.000 0.843 329 E CB 1.273 30.964 29.700 -0.014 0.000 1.062 329 E HN 0.271 nan 8.360 nan 0.000 0.401 330 P HA -0.244 nan 4.420 nan 0.000 0.217 330 P C 1.184 178.450 177.300 -0.056 0.000 1.148 330 P CA 1.189 64.286 63.100 -0.004 0.000 0.834 330 P CB 0.271 31.967 31.700 -0.008 0.000 0.783 331 K N 0.622 120.999 120.400 -0.039 0.000 2.103 331 K HA -0.176 4.333 4.320 0.315 0.000 0.207 331 K C 0.485 177.068 176.600 -0.029 0.000 1.048 331 K CA 1.996 58.252 56.287 -0.052 0.000 0.930 331 K CB -0.597 31.870 32.500 -0.055 0.000 0.716 331 K HN 0.275 nan 8.250 nan 0.000 0.444 332 D N -1.247 119.155 120.400 0.003 0.000 2.643 332 D HA 0.040 4.869 4.640 0.315 0.000 0.244 332 D C 0.180 176.550 176.300 0.117 0.000 1.257 332 D CA -0.224 53.798 54.000 0.037 0.000 0.831 332 D CB -0.121 40.693 40.800 0.022 0.000 1.043 332 D HN 0.002 nan 8.370 nan 0.000 0.488 333 R N 0.451 120.989 120.500 0.063 0.000 2.752 333 R HA 0.104 4.633 4.340 0.315 0.000 0.279 333 R C 1.232 177.636 176.300 0.173 0.000 1.212 333 R CA 0.183 56.320 56.100 0.061 0.000 1.169 333 R CB 0.051 29.861 30.300 -0.817 0.000 1.286 333 R HN 0.250 nan 8.270 nan 0.000 0.564 334 S N 0.517 116.322 115.700 0.176 0.000 2.465 334 S HA -0.192 4.467 4.470 0.315 0.000 0.241 334 S C 0.514 175.244 174.600 0.218 0.000 1.000 334 S CA 0.906 59.190 58.200 0.139 0.000 0.964 334 S CB -0.354 62.900 63.200 0.089 0.000 0.763 334 S HN 0.620 nan 8.310 nan 0.000 0.512 335 E N 0.000 120.424 120.200 0.373 0.000 2.725 335 E HA 0.000 4.539 4.350 0.315 0.000 0.291 335 E CA 0.000 56.584 56.400 0.306 0.000 0.976 335 E CB 0.000 29.796 29.700 0.159 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440