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 1xh7_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFXE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.597 176.600 -0.005 0.000 1.382 11 E CA 0.000 56.405 56.400 0.008 0.000 0.976 11 E CB 0.000 29.709 29.700 0.016 0.000 0.812 12 Q N 0.201 119.993 119.800 -0.014 0.000 2.344 12 Q HA 0.422 5.095 4.340 0.554 0.000 0.212 12 Q C 1.396 177.390 176.000 -0.010 0.000 0.943 12 Q CA 1.736 57.524 55.803 -0.025 0.000 0.955 12 Q CB -1.109 nan 28.738 nan 0.000 1.000 12 Q HN 0.770 nan 8.270 nan 0.000 0.488 13 E N -0.338 119.862 120.200 0.000 0.000 2.244 13 E HA 0.001 4.683 4.350 0.554 0.000 0.196 13 E C 2.130 178.743 176.600 0.021 0.000 0.939 13 E CA 1.189 57.594 56.400 0.009 0.000 0.884 13 E CB -0.190 nan 29.700 nan 0.000 0.850 13 E HN 0.932 nan 8.360 nan 0.000 0.481 14 S N -0.201 115.513 115.700 0.022 0.000 2.501 14 S HA 0.023 4.826 4.470 0.554 0.000 0.220 14 S C 2.127 176.762 174.600 0.058 0.000 0.997 14 S CA 0.945 59.168 58.200 0.039 0.000 0.919 14 S CB 0.191 63.408 63.200 0.028 0.000 0.778 14 S HN 0.263 nan 8.310 nan 0.000 0.523 15 V N 1.949 121.880 119.914 0.028 0.000 2.270 15 V HA -0.119 4.333 4.120 0.554 0.000 0.245 15 V C 2.722 178.879 176.094 0.106 0.000 1.043 15 V CA 2.159 64.487 62.300 0.047 0.000 1.014 15 V CB -0.778 31.038 31.823 -0.012 0.000 0.645 15 V HN 0.465 nan 8.190 nan 0.000 0.447 16 K N 0.236 120.669 120.400 0.056 0.000 2.089 16 K HA -0.263 4.389 4.320 0.554 0.000 0.210 16 K C 2.412 179.046 176.600 0.056 0.000 1.048 16 K CA 2.141 58.455 56.287 0.045 0.000 0.926 16 K CB -0.236 32.277 32.500 0.021 0.000 0.714 16 K HN 0.565 nan 8.250 nan 0.000 0.448 17 E N -0.354 119.889 120.200 0.071 0.000 2.086 17 E HA -0.140 4.542 4.350 0.554 0.000 0.190 17 E C 1.797 178.447 176.600 0.082 0.000 0.975 17 E CA 0.966 57.403 56.400 0.062 0.000 0.813 17 E CB -0.806 28.928 29.700 0.058 0.000 0.768 17 E HN 0.481 nan 8.360 nan 0.000 0.457 18 F N 1.362 121.311 119.950 -0.001 0.000 2.091 18 F HA -0.039 4.816 4.527 0.546 0.000 0.299 18 F C 2.168 177.993 175.800 0.041 0.000 1.103 18 F CA 2.214 60.219 58.000 0.008 0.000 1.228 18 F CB -0.331 38.647 39.000 -0.038 0.000 0.984 18 F HN 0.176 nan 8.300 nan 0.000 0.477 19 L N -0.306 120.958 121.223 0.067 0.000 2.156 19 L HA -0.112 4.561 4.340 0.554 0.000 0.208 19 L C 2.736 179.552 176.870 -0.091 0.000 1.095 19 L CA 0.885 55.716 54.840 -0.016 0.000 0.770 19 L CB -0.992 41.121 42.059 0.090 0.000 0.914 19 L HN 0.301 nan 8.230 nan 0.000 0.439 20 A N -0.225 122.562 122.820 -0.054 0.000 1.929 20 A HA -0.196 4.457 4.320 0.554 0.000 0.216 20 A C 2.504 180.049 177.584 -0.064 0.000 1.176 20 A CA 1.808 53.817 52.037 -0.047 0.000 0.628 20 A CB -0.375 18.614 19.000 -0.019 0.000 0.816 20 A HN 0.188 nan 8.150 nan 0.000 0.444 21 K N -0.337 120.005 120.400 -0.096 0.000 2.103 21 K HA 0.103 4.756 4.320 0.554 0.000 0.204 21 K C 2.257 178.784 176.600 -0.122 0.000 1.052 21 K CA 1.374 57.602 56.287 -0.098 0.000 0.945 21 K CB -0.838 31.602 32.500 -0.101 0.000 0.722 21 K HN 0.683 nan 8.250 nan 0.000 0.443 22 A N 0.558 123.244 122.820 -0.224 0.000 1.972 22 A HA -0.093 4.559 4.320 0.554 0.000 0.219 22 A C 2.214 179.786 177.584 -0.021 0.000 1.169 22 A CA 2.042 53.998 52.037 -0.136 0.000 0.635 22 A CB -0.515 18.382 19.000 -0.171 0.000 0.810 22 A HN 0.565 nan 8.150 nan 0.000 0.446 23 K N -0.349 120.016 120.400 -0.057 0.000 2.097 23 K HA -0.133 4.519 4.320 0.554 0.000 0.205 23 K C 2.000 178.646 176.600 0.076 0.000 1.050 23 K CA 1.431 57.719 56.287 0.001 0.000 0.938 23 K CB -0.137 32.339 32.500 -0.040 0.000 0.718 23 K HN 0.587 nan 8.250 nan 0.000 0.442 24 E N 0.247 120.465 120.200 0.029 0.000 2.106 24 E HA -0.179 4.503 4.350 0.554 0.000 0.192 24 E C 1.264 177.893 176.600 0.047 0.000 0.984 24 E CA 1.296 57.714 56.400 0.031 0.000 0.806 24 E CB 0.135 29.839 29.700 0.008 0.000 0.750 24 E HN 0.339 nan 8.360 nan 0.000 0.458 25 D N -0.203 120.235 120.400 0.062 0.000 2.149 25 D HA -0.138 4.834 4.640 0.554 0.000 0.201 25 D C 1.571 177.942 176.300 0.118 0.000 0.972 25 D CA 0.632 54.679 54.000 0.078 0.000 0.835 25 D CB -0.295 40.555 40.800 0.083 0.000 0.966 25 D HN 0.181 nan 8.370 nan 0.000 0.476 26 F N 1.030 120.995 119.950 0.025 0.000 2.259 26 F HA 0.024 4.885 4.527 0.556 0.000 0.298 26 F C 1.924 177.778 175.800 0.090 0.000 1.088 26 F CA 0.790 58.818 58.000 0.047 0.000 1.358 26 F CB -0.142 38.844 39.000 -0.024 0.000 1.040 26 F HN -0.140 nan 8.300 nan 0.000 0.505 27 L N 0.049 121.231 121.223 -0.067 0.000 2.072 27 L HA -0.156 4.516 4.340 0.554 0.000 0.205 27 L C 2.450 179.280 176.870 -0.067 0.000 1.079 27 L CA 1.262 56.041 54.840 -0.102 0.000 0.752 27 L CB -0.585 41.490 42.059 0.026 0.000 0.906 27 L HN 0.038 nan 8.230 nan 0.000 0.436 28 K N 0.300 120.678 120.400 -0.037 0.000 2.032 28 K HA -0.219 4.433 4.320 0.554 0.000 0.209 28 K C 2.118 178.681 176.600 -0.061 0.000 1.048 28 K CA 1.657 57.926 56.287 -0.031 0.000 0.927 28 K CB -0.004 32.490 32.500 -0.010 0.000 0.712 28 K HN 0.162 nan 8.250 nan 0.000 0.441 29 K N -0.477 119.874 120.400 -0.081 0.000 2.167 29 K HA -0.115 4.537 4.320 0.554 0.000 0.203 29 K C 1.799 178.313 176.600 -0.143 0.000 1.052 29 K CA 0.843 57.075 56.287 -0.090 0.000 0.956 29 K CB -0.065 32.410 32.500 -0.042 0.000 0.735 29 K HN 0.360 nan 8.250 nan 0.000 0.451 30 W N 2.051 123.067 121.300 -0.472 0.000 2.379 30 W HA -0.209 4.782 4.660 0.552 0.000 0.307 30 W C 1.288 177.649 176.519 -0.262 0.000 1.200 30 W CA 1.488 58.532 57.345 -0.503 0.000 1.297 30 W CB 0.084 28.997 29.460 -0.912 0.000 1.140 30 W HN -0.072 nan 8.180 nan 0.000 0.507 31 E N 0.179 120.277 120.200 -0.172 0.000 2.152 31 E HA -0.143 4.539 4.350 0.554 0.000 0.192 31 E C 0.400 176.887 176.600 -0.189 0.000 0.983 31 E CA 0.680 56.969 56.400 -0.186 0.000 0.818 31 E CB -0.484 29.189 29.700 -0.045 0.000 0.758 31 E HN 0.158 nan 8.360 nan 0.000 0.467 32 N N 0.604 119.213 118.700 -0.151 0.000 2.804 32 N HA 0.251 5.324 4.740 0.554 0.000 0.251 32 N C -3.094 172.341 175.510 -0.124 0.000 1.250 32 N CA -2.055 50.921 53.050 -0.123 0.000 0.820 32 N CB 1.168 39.610 38.487 -0.075 0.000 1.156 32 N HN 0.079 nan 8.380 nan 0.000 0.512 33 P HA 0.218 nan 4.420 nan 0.000 0.275 33 P C -0.732 176.506 177.300 -0.104 0.000 1.227 33 P CA -0.429 62.581 63.100 -0.150 0.000 0.781 33 P CB 0.733 32.308 31.700 -0.209 0.000 0.906 34 A N 3.479 126.250 122.820 -0.083 0.000 2.440 34 A HA 0.345 4.997 4.320 0.554 0.000 0.251 34 A C -0.051 177.500 177.584 -0.055 0.000 1.089 34 A CA -0.006 52.003 52.037 -0.047 0.000 0.779 34 A CB -0.196 18.787 19.000 -0.028 0.000 1.022 34 A HN 0.586 nan 8.150 nan 0.000 0.492 35 Q N 1.311 121.106 119.800 -0.009 0.000 2.397 35 Q HA 0.508 5.180 4.340 0.554 0.000 0.275 35 Q C -0.513 175.547 176.000 0.099 0.000 1.090 35 Q CA -1.192 54.626 55.803 0.025 0.000 0.809 35 Q CB 1.260 30.014 28.738 0.025 0.000 1.362 35 Q HN 0.705 nan 8.270 nan 0.000 0.431 36 N N 0.210 119.016 118.700 0.176 0.000 2.746 36 N HA -0.166 4.906 4.740 0.554 0.000 0.250 36 N C -0.162 175.459 175.510 0.184 0.000 1.055 36 N CA 1.229 54.407 53.050 0.213 0.000 0.699 36 N CB -0.957 37.621 38.487 0.152 0.000 0.919 36 N HN 0.877 nan 8.380 nan 0.000 0.548 37 T N -3.457 111.244 114.554 0.245 0.000 3.069 37 T HA 0.688 5.370 4.350 0.554 0.000 0.252 37 T C 0.671 175.493 174.700 0.204 0.000 1.053 37 T CA 0.490 62.736 62.100 0.245 0.000 0.964 37 T CB 0.538 69.591 68.868 0.309 0.000 1.005 37 T HN 0.592 nan 8.240 nan 0.000 0.532 38 A N 0.249 123.150 122.820 0.135 0.000 2.534 38 A HA 0.734 5.386 4.320 0.554 0.000 0.300 38 A C -1.564 175.661 177.584 -0.598 0.000 1.223 38 A CA -0.877 51.036 52.037 -0.207 0.000 0.666 38 A CB 1.102 19.954 19.000 -0.247 0.000 1.316 38 A HN 0.421 nan 8.150 nan 0.000 0.468 39 H N -0.298 118.199 119.070 -0.955 0.000 2.961 39 H HA 0.385 5.273 4.556 0.554 0.000 0.371 39 H C -0.010 174.769 175.328 -0.915 0.000 1.190 39 H CA -0.464 54.946 56.048 -1.063 0.000 1.138 39 H CB 1.950 31.426 29.762 -0.477 0.000 1.816 39 H HN 0.553 nan 8.280 nan 0.000 0.551 40 L N 1.416 122.090 121.223 -0.915 0.000 2.127 40 L HA -0.137 4.536 4.340 0.554 0.000 0.211 40 L C 0.689 177.622 176.870 0.105 0.000 1.089 40 L CA 1.655 56.349 54.840 -0.242 0.000 0.757 40 L CB -0.112 41.744 42.059 -0.339 0.000 0.899 40 L HN 0.595 nan 8.230 nan 0.000 0.434 41 D N -0.538 119.978 120.400 0.193 0.000 2.363 41 D HA -0.108 4.864 4.640 0.554 0.000 0.220 41 D C 1.767 178.038 176.300 -0.048 0.000 0.994 41 D CA 0.529 54.587 54.000 0.096 0.000 0.890 41 D CB 0.131 40.973 40.800 0.070 0.000 0.906 41 D HN 0.503 nan 8.370 nan 0.000 0.530 42 Q N -0.666 119.028 119.800 -0.175 0.000 2.444 42 Q HA 0.096 4.768 4.340 0.554 0.000 0.206 42 Q C -0.442 175.169 176.000 -0.647 0.000 0.948 42 Q CA 0.336 55.853 55.803 -0.477 0.000 0.946 42 Q CB 0.278 28.581 28.738 -0.725 0.000 1.027 42 Q HN 0.175 nan 8.270 nan 0.000 0.513 43 F N -0.008 119.961 119.950 0.031 0.000 2.556 43 F HA 0.283 5.142 4.527 0.554 0.000 0.314 43 F C -0.129 175.696 175.800 0.042 0.000 1.106 43 F CA -1.271 56.773 58.000 0.074 0.000 0.911 43 F CB 1.569 40.626 39.000 0.096 0.000 1.190 43 F HN -0.180 nan 8.300 nan 0.000 0.448 44 E N 3.575 123.899 120.200 0.208 0.000 2.227 44 E HA 0.433 5.115 4.350 0.554 0.000 0.282 44 E C -0.790 175.893 176.600 0.138 0.000 1.015 44 E CA -0.687 55.789 56.400 0.125 0.000 0.823 44 E CB 0.893 30.633 29.700 0.066 0.000 1.081 44 E HN 0.615 nan 8.360 nan 0.000 0.396 45 R N 4.137 124.701 120.500 0.107 0.000 2.349 45 R HA 0.366 5.038 4.340 0.554 0.000 0.299 45 R C 0.472 176.807 176.300 0.057 0.000 1.027 45 R CA -0.121 56.027 56.100 0.080 0.000 0.958 45 R CB 1.041 31.385 30.300 0.072 0.000 1.047 45 R HN 0.647 nan 8.270 nan 0.000 0.468 46 I N 0.435 121.029 120.570 0.039 0.000 3.518 46 I HA 0.186 4.688 4.170 0.554 0.000 0.260 46 I C 0.259 176.387 176.117 0.019 0.000 1.148 46 I CA 0.100 61.419 61.300 0.032 0.000 1.440 46 I CB 0.460 38.480 38.000 0.033 0.000 1.485 46 I HN 0.348 nan 8.210 nan 0.000 0.456 47 K N 0.353 120.749 120.400 -0.006 0.000 2.557 47 K HA 0.334 4.986 4.320 0.554 0.000 0.261 47 K C -1.261 175.324 176.600 -0.025 0.000 0.932 47 K CA -0.439 55.847 56.287 -0.001 0.000 0.829 47 K CB 2.255 34.754 32.500 -0.001 0.000 1.358 47 K HN -0.180 nan 8.250 nan 0.000 0.430 48 T N 4.145 118.707 114.554 0.014 0.000 2.761 48 T HA 0.217 4.900 4.350 0.554 0.000 0.296 48 T C 1.130 175.825 174.700 -0.008 0.000 0.934 48 T CA -0.144 61.943 62.100 -0.022 0.000 1.091 48 T CB 0.294 69.162 68.868 -0.001 0.000 0.896 48 T HN 0.426 nan 8.240 nan 0.000 0.515 49 L N 2.552 123.701 121.223 -0.123 0.000 2.529 49 L HA 0.408 5.081 4.340 0.554 0.000 0.223 49 L C 1.333 178.146 176.870 -0.095 0.000 1.113 49 L CA -0.141 54.622 54.840 -0.130 0.000 0.861 49 L CB 0.001 41.838 42.059 -0.371 0.000 1.012 49 L HN 0.762 nan 8.230 nan 0.000 0.461 50 G N -0.764 107.777 108.800 -0.432 0.000 2.368 50 G HA2 0.457 4.749 3.960 0.554 0.000 0.293 50 G HA3 0.457 4.749 3.960 0.554 0.000 0.293 50 G C -1.201 173.330 174.900 -0.615 0.000 1.467 50 G CA -0.056 44.612 45.100 -0.721 0.000 0.804 50 G HN -0.110 nan 8.290 nan 0.000 0.535 51 T N -2.357 111.881 114.554 -0.527 0.000 2.887 51 T HA 0.951 5.633 4.350 0.554 0.000 0.292 51 T C 0.235 174.829 174.700 -0.177 0.000 1.087 51 T CA -0.065 61.865 62.100 -0.283 0.000 1.009 51 T CB 2.068 70.812 68.868 -0.208 0.000 1.203 51 T HN 2.081 nan 8.240 nan 0.000 0.518 52 G N -0.337 108.370 108.800 -0.155 0.000 2.663 52 G HA2 0.496 4.788 3.960 0.554 0.000 0.299 52 G HA3 0.496 4.788 3.960 0.554 0.000 0.299 52 G C 0.499 175.261 174.900 -0.229 0.000 1.372 52 G CA -0.187 44.802 45.100 -0.186 0.000 0.781 52 G HN 0.675 nan 8.290 nan 0.000 0.491 53 S N -0.419 115.041 115.700 -0.399 0.000 2.370 53 S HA -0.104 4.698 4.470 0.554 0.000 0.226 53 S C 1.706 176.152 174.600 -0.256 0.000 1.033 53 S CA 1.849 59.797 58.200 -0.420 0.000 1.011 53 S CB -0.334 62.436 63.200 -0.716 0.000 0.852 53 S HN 0.412 nan 8.310 nan 0.000 0.457 54 F N 1.003 120.919 119.950 -0.056 0.000 2.746 54 F HA 0.495 5.353 4.527 0.552 0.000 0.297 54 F C 1.519 177.249 175.800 -0.117 0.000 1.113 54 F CA -0.215 57.734 58.000 -0.084 0.000 1.367 54 F CB -0.433 38.506 39.000 -0.102 0.000 1.111 54 F HN 0.358 nan 8.300 nan 0.000 0.590 55 G N 0.146 108.958 108.800 0.020 0.000 2.539 55 G HA2 0.470 4.762 3.960 0.554 0.000 0.138 55 G HA3 0.470 4.762 3.960 0.554 0.000 0.138 55 G C -1.162 173.689 174.900 -0.081 0.000 1.148 55 G CA -0.650 44.425 45.100 -0.043 0.000 1.057 55 G HN 0.132 nan 8.290 nan 0.000 0.511 56 R N -1.466 118.979 120.500 -0.092 0.000 2.747 56 R HA 0.737 5.409 4.340 0.554 0.000 0.272 56 R C -2.077 174.164 176.300 -0.097 0.000 1.032 56 R CA -0.688 55.343 56.100 -0.116 0.000 0.896 56 R CB 1.442 31.673 30.300 -0.114 0.000 1.253 56 R HN 0.665 nan 8.270 nan 0.000 0.461 57 V N 1.900 121.746 119.914 -0.112 0.000 2.487 57 V HA 0.512 4.964 4.120 0.554 0.000 0.298 57 V C -0.235 175.803 176.094 -0.093 0.000 1.028 57 V CA -0.658 61.597 62.300 -0.074 0.000 0.860 57 V CB 1.689 33.488 31.823 -0.040 0.000 0.991 57 V HN 0.619 nan 8.190 nan 0.000 0.427 58 M N 4.624 124.184 119.600 -0.068 0.000 2.465 58 M HA 0.513 5.325 4.480 0.554 0.000 0.316 58 M C -0.693 175.545 176.300 -0.102 0.000 1.121 58 M CA -0.706 54.548 55.300 -0.077 0.000 0.934 58 M CB 2.454 35.035 32.600 -0.033 0.000 1.692 58 M HN 0.402 nan 8.290 nan 0.000 0.444 59 L N 3.847 124.964 121.223 -0.177 0.000 2.499 59 L HA 0.335 5.007 4.340 0.554 0.000 0.273 59 L C -0.587 176.242 176.870 -0.070 0.000 1.195 59 L CA -0.094 54.598 54.840 -0.246 0.000 0.882 59 L CB 0.506 42.356 42.059 -0.348 0.000 1.133 59 L HN 0.656 nan 8.230 nan 0.000 0.483 60 V N 2.120 122.039 119.914 0.008 0.000 3.102 60 V HA 0.591 5.043 4.120 0.554 0.000 0.312 60 V C -0.864 175.325 176.094 0.157 0.000 1.135 60 V CA -1.153 61.220 62.300 0.121 0.000 1.022 60 V CB 2.066 33.983 31.823 0.157 0.000 1.056 60 V HN 0.762 nan 8.190 nan 0.000 0.436 61 K N 1.188 121.677 120.400 0.147 0.000 2.358 61 K HA 0.437 5.089 4.320 0.554 0.000 0.260 61 K C -1.031 175.712 176.600 0.237 0.000 0.956 61 K CA -0.754 55.530 56.287 -0.004 0.000 0.834 61 K CB 0.881 33.261 32.500 -0.201 0.000 1.102 61 K HN 1.050 nan 8.250 nan 0.000 0.431 62 H N 4.579 123.777 119.070 0.213 0.000 2.955 62 H HA 0.052 4.941 4.556 0.555 0.000 0.290 62 H C 0.710 175.991 175.328 -0.078 0.000 1.047 62 H CA 0.638 56.733 56.048 0.077 0.000 1.484 62 H CB 0.651 30.632 29.762 0.366 0.000 1.501 62 H HN 0.697 nan 8.280 nan 0.000 0.521 63 M N 2.995 122.432 119.600 -0.272 0.000 2.349 63 M HA -0.053 4.759 4.480 0.554 0.000 0.266 63 M C 2.039 178.145 176.300 -0.323 0.000 1.076 63 M CA 1.252 56.403 55.300 -0.248 0.000 1.126 63 M CB 0.107 32.598 32.600 -0.183 0.000 1.392 63 M HN 0.812 nan 8.290 nan 0.000 0.440 64 E N -0.207 119.665 120.200 -0.547 0.000 2.204 64 E HA -0.158 4.525 4.350 0.554 0.000 0.194 64 E C 1.581 178.011 176.600 -0.284 0.000 0.989 64 E CA 1.819 57.975 56.400 -0.408 0.000 0.824 64 E CB -0.275 29.175 29.700 -0.417 0.000 0.756 64 E HN 0.516 nan 8.360 nan 0.000 0.477 65 T N -4.470 109.904 114.554 -0.301 0.000 3.000 65 T HA 0.392 5.074 4.350 0.554 0.000 0.248 65 T C 1.686 176.365 174.700 -0.034 0.000 1.034 65 T CA 0.393 62.456 62.100 -0.062 0.000 1.060 65 T CB 0.586 69.530 68.868 0.125 0.000 0.983 65 T HN 0.449 nan 8.240 nan 0.000 0.482 66 G N 1.863 110.623 108.800 -0.067 0.000 2.176 66 G HA2 -0.236 4.057 3.960 0.554 0.000 0.253 66 G HA3 -0.236 4.057 3.960 0.554 0.000 0.253 66 G C -0.035 174.798 174.900 -0.111 0.000 0.979 66 G CA -0.107 44.944 45.100 -0.081 0.000 0.641 66 G HN 0.614 nan 8.290 nan 0.000 0.530 67 N N 1.212 119.888 118.700 -0.040 0.000 2.492 67 N HA 0.222 5.295 4.740 0.554 0.000 0.260 67 N C 0.116 175.431 175.510 -0.324 0.000 1.215 67 N CA 0.214 53.184 53.050 -0.133 0.000 0.923 67 N CB 0.221 38.635 38.487 -0.121 0.000 1.092 67 N HN 0.398 nan 8.380 nan 0.000 0.448 68 H N 1.779 120.709 119.070 -0.233 0.000 2.511 68 H HA 0.286 5.173 4.556 0.552 0.000 0.346 68 H C -0.509 174.567 175.328 -0.421 0.000 1.128 68 H CA 0.297 56.237 56.048 -0.179 0.000 1.342 68 H CB 0.782 30.531 29.762 -0.021 0.000 1.470 68 H HN 0.463 nan 8.280 nan 0.000 0.546 69 Y N -0.865 119.597 120.300 0.271 0.000 2.644 69 Y HA 0.454 5.332 4.550 0.546 0.000 0.338 69 Y C -0.256 175.706 175.900 0.103 0.000 1.119 69 Y CA -1.119 57.120 58.100 0.232 0.000 1.060 69 Y CB 1.379 39.968 38.460 0.215 0.000 1.294 69 Y HN 0.684 nan 8.280 nan 0.000 0.472 70 A N 2.384 125.393 122.820 0.315 0.000 2.276 70 A HA 0.721 5.373 4.320 0.554 0.000 0.316 70 A C -0.801 176.840 177.584 0.094 0.000 1.229 70 A CA -0.625 51.504 52.037 0.152 0.000 0.851 70 A CB 0.431 19.554 19.000 0.206 0.000 1.165 70 A HN 0.769 nan 8.150 nan 0.000 0.513 71 M N 3.861 123.470 119.600 0.015 0.000 2.134 71 M HA 0.401 5.213 4.480 0.554 0.000 0.310 71 M C -0.578 175.707 176.300 -0.024 0.000 0.966 71 M CA -0.420 54.856 55.300 -0.039 0.000 0.922 71 M CB 0.951 33.483 32.600 -0.114 0.000 1.537 71 M HN 0.676 nan 8.290 nan 0.000 0.424 72 K N 5.249 125.637 120.400 -0.020 0.000 2.249 72 K HA 0.499 5.151 4.320 0.554 0.000 0.280 72 K C -1.536 175.004 176.600 -0.099 0.000 1.033 72 K CA -0.239 56.025 56.287 -0.038 0.000 0.946 72 K CB 0.700 33.198 32.500 -0.004 0.000 1.005 72 K HN 0.796 nan 8.250 nan 0.000 0.469 73 I N 5.766 126.251 120.570 -0.141 0.000 2.436 73 I HA 0.291 4.794 4.170 0.554 0.000 0.289 73 I C -0.868 175.072 176.117 -0.294 0.000 1.010 73 I CA -0.669 60.447 61.300 -0.306 0.000 1.098 73 I CB 1.533 39.409 38.000 -0.206 0.000 1.266 73 I HN 0.385 nan 8.210 nan 0.000 0.434 74 L N 4.884 125.849 121.223 -0.429 0.000 2.362 74 L HA 0.466 5.138 4.340 0.554 0.000 0.275 74 L C -0.500 176.124 176.870 -0.411 0.000 0.998 74 L CA -0.756 53.896 54.840 -0.313 0.000 0.820 74 L CB 1.793 43.675 42.059 -0.296 0.000 1.270 74 L HN 0.523 nan 8.230 nan 0.000 0.415 75 D N 3.075 123.323 120.400 -0.253 0.000 2.325 75 D HA 0.064 5.037 4.640 0.554 0.000 0.251 75 D C 0.802 176.917 176.300 -0.307 0.000 1.196 75 D CA 0.057 53.911 54.000 -0.243 0.000 0.866 75 D CB 1.302 42.036 40.800 -0.110 0.000 1.101 75 D HN 0.464 nan 8.370 nan 0.000 0.476 76 K N 2.489 122.656 120.400 -0.388 0.000 2.063 76 K HA -0.200 4.452 4.320 0.554 0.000 0.208 76 K C 1.906 178.416 176.600 -0.149 0.000 1.048 76 K CA 1.355 57.371 56.287 -0.451 0.000 0.928 76 K CB 0.166 32.403 32.500 -0.438 0.000 0.713 76 K HN 0.570 nan 8.250 nan 0.000 0.442 77 Q N 0.549 120.296 119.800 -0.088 0.000 2.124 77 Q HA -0.160 4.512 4.340 0.554 0.000 0.202 77 Q C 1.982 177.965 176.000 -0.028 0.000 0.977 77 Q CA 1.355 57.144 55.803 -0.023 0.000 0.850 77 Q CB -0.047 28.682 28.738 -0.015 0.000 0.901 77 Q HN 0.243 nan 8.270 nan 0.000 0.429 78 K N 0.120 120.493 120.400 -0.046 0.000 2.057 78 K HA -0.114 4.538 4.320 0.554 0.000 0.207 78 K C 2.105 178.639 176.600 -0.109 0.000 1.049 78 K CA 1.168 57.465 56.287 0.017 0.000 0.931 78 K CB -0.066 32.506 32.500 0.121 0.000 0.714 78 K HN -0.004 nan 8.250 nan 0.000 0.440 79 V N 0.875 120.518 119.914 -0.451 0.000 2.332 79 V HA -0.255 4.197 4.120 0.554 0.000 0.248 79 V C 2.205 178.143 176.094 -0.259 0.000 1.055 79 V CA 1.644 63.462 62.300 -0.803 0.000 1.038 79 V CB -0.369 31.078 31.823 -0.627 0.000 0.651 79 V HN 0.106 nan 8.190 nan 0.000 0.450 80 V N -0.684 119.196 119.914 -0.058 0.000 2.307 80 V HA -0.246 4.206 4.120 0.554 0.000 0.245 80 V C 2.415 178.505 176.094 -0.008 0.000 1.045 80 V CA 1.961 64.253 62.300 -0.013 0.000 1.024 80 V CB -0.666 31.171 31.823 0.022 0.000 0.651 80 V HN 0.488 nan 8.190 nan 0.000 0.449 81 K N -0.394 120.012 120.400 0.010 0.000 2.113 81 K HA -0.132 4.520 4.320 0.554 0.000 0.208 81 K C 1.831 178.471 176.600 0.067 0.000 1.047 81 K CA 1.416 57.726 56.287 0.038 0.000 0.928 81 K CB -0.179 32.352 32.500 0.053 0.000 0.716 81 K HN 0.342 nan 8.250 nan 0.000 0.446 82 L N 0.187 121.472 121.223 0.103 0.000 2.611 82 L HA 0.045 4.717 4.340 0.554 0.000 0.229 82 L C -0.074 176.877 176.870 0.134 0.000 1.137 82 L CA 0.192 55.132 54.840 0.166 0.000 0.901 82 L CB 0.158 42.427 42.059 0.351 0.000 1.098 82 L HN 0.145 nan 8.230 nan 0.000 0.456 83 K N 0.050 120.485 120.400 0.059 0.000 3.192 83 K HA -0.194 4.458 4.320 0.554 0.000 0.278 83 K C 0.419 177.037 176.600 0.030 0.000 1.164 83 K CA 0.210 56.514 56.287 0.029 0.000 0.816 83 K CB -0.741 31.783 32.500 0.040 0.000 1.256 83 K HN 0.194 nan 8.250 nan 0.000 0.497 84 Q N -0.465 119.348 119.800 0.022 0.000 2.189 84 Q HA 0.256 4.928 4.340 0.554 0.000 0.221 84 Q C 1.336 177.333 176.000 -0.005 0.000 0.848 84 Q CA 0.035 55.871 55.803 0.054 0.000 1.007 84 Q CB 0.313 29.144 28.738 0.155 0.000 1.116 84 Q HN 0.494 nan 8.270 nan 0.000 0.481 85 I N 0.237 120.775 120.570 -0.054 0.000 2.163 85 I HA -0.312 4.191 4.170 0.554 0.000 0.243 85 I C 2.205 178.313 176.117 -0.016 0.000 1.085 85 I CA 1.432 62.693 61.300 -0.064 0.000 1.347 85 I CB 0.114 37.945 38.000 -0.280 0.000 1.044 85 I HN 0.187 nan 8.210 nan 0.000 0.408 86 E N 0.339 120.491 120.200 -0.080 0.000 2.107 86 E HA -0.187 4.495 4.350 0.554 0.000 0.191 86 E C 2.041 178.672 176.600 0.051 0.000 0.982 86 E CA 1.439 57.805 56.400 -0.056 0.000 0.809 86 E CB -0.125 29.501 29.700 -0.123 0.000 0.756 86 E HN 0.545 nan 8.360 nan 0.000 0.459 87 H N -1.232 117.897 119.070 0.098 0.000 2.387 87 H HA -0.081 4.808 4.556 0.556 0.000 0.299 87 H C 2.117 177.505 175.328 0.100 0.000 1.090 87 H CA 1.666 57.773 56.048 0.098 0.000 1.332 87 H CB -0.004 29.796 29.762 0.063 0.000 1.386 87 H HN 0.319 nan 8.280 nan 0.000 0.516 88 T N -0.761 113.928 114.554 0.225 0.000 2.951 88 T HA -0.061 4.621 4.350 0.554 0.000 0.268 88 T C 1.984 176.851 174.700 0.279 0.000 1.073 88 T CA 0.607 62.837 62.100 0.216 0.000 1.134 88 T CB -0.333 68.624 68.868 0.149 0.000 0.884 88 T HN 0.223 nan 8.240 nan 0.000 0.479 89 L N 0.953 122.332 121.223 0.260 0.000 2.072 89 L HA -0.013 4.660 4.340 0.554 0.000 0.205 89 L C 2.877 179.845 176.870 0.163 0.000 1.079 89 L CA 1.030 56.004 54.840 0.222 0.000 0.752 89 L CB -0.716 41.433 42.059 0.151 0.000 0.906 89 L HN 0.224 nan 8.230 nan 0.000 0.436 90 N N 0.294 119.116 118.700 0.204 0.000 2.036 90 N HA -0.262 4.811 4.740 0.554 0.000 0.195 90 N C 1.697 177.363 175.510 0.259 0.000 1.037 90 N CA 1.636 54.843 53.050 0.262 0.000 0.855 90 N CB -0.293 38.379 38.487 0.308 0.000 1.033 90 N HN 0.413 nan 8.380 nan 0.000 0.423 91 E N 1.045 121.389 120.200 0.241 0.000 2.021 91 E HA -0.245 4.437 4.350 0.554 0.000 0.200 91 E C 1.918 178.625 176.600 0.179 0.000 1.015 91 E CA 1.453 58.001 56.400 0.247 0.000 0.824 91 E CB -0.037 29.797 29.700 0.223 0.000 0.762 91 E HN 0.125 nan 8.360 nan 0.000 0.454 92 K N 0.940 121.413 120.400 0.123 0.000 2.097 92 K HA -0.197 4.455 4.320 0.554 0.000 0.205 92 K C 2.335 178.896 176.600 -0.065 0.000 1.050 92 K CA 1.460 57.728 56.287 -0.031 0.000 0.938 92 K CB -0.292 32.048 32.500 -0.267 0.000 0.718 92 K HN 0.102 nan 8.250 nan 0.000 0.442 93 R N 0.469 120.960 120.500 -0.015 0.000 2.075 93 R HA -0.040 4.633 4.340 0.554 0.000 0.232 93 R C 2.450 178.855 176.300 0.175 0.000 1.126 93 R CA 1.313 57.401 56.100 -0.021 0.000 0.963 93 R CB -0.206 30.034 30.300 -0.101 0.000 0.858 93 R HN 0.200 nan 8.270 nan 0.000 0.435 94 I N 0.611 121.365 120.570 0.308 0.000 2.252 94 I HA -0.276 4.226 4.170 0.554 0.000 0.245 94 I C 2.393 178.619 176.117 0.183 0.000 1.102 94 I CA 0.934 62.468 61.300 0.391 0.000 1.385 94 I CB -0.151 38.050 38.000 0.336 0.000 1.064 94 I HN 0.278 nan 8.210 nan 0.000 0.414 95 L N 0.771 122.001 121.223 0.013 0.000 2.093 95 L HA -0.224 4.448 4.340 0.554 0.000 0.208 95 L C 2.631 179.477 176.870 -0.041 0.000 1.085 95 L CA 1.398 56.155 54.840 -0.139 0.000 0.755 95 L CB -0.237 41.728 42.059 -0.156 0.000 0.904 95 L HN 0.398 nan 8.230 nan 0.000 0.435 96 Q N -0.637 119.156 119.800 -0.012 0.000 2.291 96 Q HA -0.069 4.604 4.340 0.554 0.000 0.205 96 Q C 1.630 177.655 176.000 0.040 0.000 0.970 96 Q CA 1.514 57.306 55.803 -0.018 0.000 0.876 96 Q CB -0.409 28.289 28.738 -0.067 0.000 0.935 96 Q HN 0.361 nan 8.270 nan 0.000 0.455 97 A N 0.721 123.620 122.820 0.131 0.000 2.115 97 A HA 0.336 4.988 4.320 0.554 0.000 0.211 97 A C 0.932 178.754 177.584 0.397 0.000 1.169 97 A CA 0.307 52.474 52.037 0.218 0.000 0.787 97 A CB -0.024 19.087 19.000 0.184 0.000 0.858 97 A HN 0.321 nan 8.150 nan 0.000 0.474 98 V N -1.555 118.557 119.914 0.329 0.000 3.036 98 V HA 0.667 5.120 4.120 0.554 0.000 0.308 98 V C -0.460 175.767 176.094 0.222 0.000 1.070 98 V CA -0.613 61.893 62.300 0.343 0.000 1.056 98 V CB 1.296 33.272 31.823 0.255 0.000 1.084 98 V HN 0.374 nan 8.190 nan 0.000 0.471 99 N N 1.134 119.973 118.700 0.232 0.000 2.747 99 N HA 0.445 5.517 4.740 0.554 0.000 0.262 99 N C -1.846 173.646 175.510 -0.031 0.000 1.261 99 N CA -0.303 52.802 53.050 0.091 0.000 0.809 99 N CB 1.094 39.653 38.487 0.119 0.000 1.450 99 N HN 0.803 nan 8.380 nan 0.000 0.560 100 F N 3.519 123.267 119.950 -0.336 0.000 2.613 100 F HA 0.606 5.449 4.527 0.527 0.000 0.310 100 F C -1.768 173.805 175.800 -0.378 0.000 1.085 100 F CA -1.986 55.735 58.000 -0.466 0.000 0.945 100 F CB 2.229 40.771 39.000 -0.763 0.000 1.298 100 F HN 0.237 nan 8.300 nan 0.000 0.455 101 P HA -0.080 nan 4.420 nan 0.000 0.222 101 P C 0.283 177.194 177.300 -0.648 0.000 1.147 101 P CA 1.451 63.955 63.100 -0.995 0.000 0.790 101 P CB -0.007 30.742 31.700 -1.584 0.000 0.780 102 F N -1.750 118.154 119.950 -0.078 0.000 2.668 102 F HA 0.302 4.883 4.527 0.089 0.000 0.301 102 F C 0.591 176.482 175.800 0.151 0.000 1.106 102 F CA -0.777 57.270 58.000 0.079 0.000 1.289 102 F CB -0.520 38.565 39.000 0.142 0.000 1.006 102 F HN -0.235 nan 8.300 nan 0.000 0.535 103 L N 0.472 121.837 121.223 0.236 0.000 2.325 103 L HA 0.430 5.102 4.340 0.554 0.000 0.281 103 L C 0.073 177.052 176.870 0.181 0.000 1.004 103 L CA -0.998 53.995 54.840 0.255 0.000 0.823 103 L CB 2.092 44.280 42.059 0.215 0.000 1.236 103 L HN -0.274 nan 8.230 nan 0.000 0.415 104 V N 4.468 124.523 119.914 0.235 0.000 2.681 104 V HA -0.091 4.362 4.120 0.554 0.000 0.306 104 V C 0.587 176.747 176.094 0.110 0.000 1.077 104 V CA 0.482 62.893 62.300 0.185 0.000 1.224 104 V CB 0.690 32.656 31.823 0.238 0.000 0.879 104 V HN 0.651 nan 8.190 nan 0.000 0.494 105 K N 5.538 125.989 120.400 0.085 0.000 2.297 105 K HA 0.265 4.917 4.320 0.554 0.000 0.286 105 K C -0.601 176.013 176.600 0.023 0.000 1.053 105 K CA -0.710 55.600 56.287 0.038 0.000 0.940 105 K CB 0.989 33.507 32.500 0.030 0.000 1.019 105 K HN 0.588 nan 8.250 nan 0.000 0.475 106 L N 5.009 126.218 121.223 -0.023 0.000 2.313 106 L HA 0.087 4.759 4.340 0.554 0.000 0.282 106 L C 1.044 177.818 176.870 -0.160 0.000 1.092 106 L CA 0.539 55.342 54.840 -0.062 0.000 0.831 106 L CB 0.815 42.840 42.059 -0.057 0.000 1.159 106 L HN 0.694 nan 8.230 nan 0.000 0.442 107 E N 4.130 124.154 120.200 -0.294 0.000 2.099 107 E HA 0.129 4.811 4.350 0.554 0.000 0.191 107 E C -0.498 175.598 176.600 -0.839 0.000 0.962 107 E CA 0.998 56.993 56.400 -0.674 0.000 0.826 107 E CB 0.194 29.251 29.700 -1.071 0.000 0.788 107 E HN 0.493 nan 8.360 nan 0.000 0.461 108 F N -0.370 119.514 119.950 -0.110 0.000 2.599 108 F HA 0.366 5.228 4.527 0.560 0.000 0.311 108 F C 0.033 175.850 175.800 0.029 0.000 1.076 108 F CA -1.077 56.927 58.000 0.007 0.000 0.937 108 F CB 1.882 40.947 39.000 0.108 0.000 1.282 108 F HN -0.282 nan 8.300 nan 0.000 0.460 109 S N 1.432 117.313 115.700 0.301 0.000 2.564 109 S HA 0.950 5.753 4.470 0.554 0.000 0.274 109 S C -1.274 173.553 174.600 0.378 0.000 1.124 109 S CA -0.666 57.643 58.200 0.183 0.000 0.869 109 S CB 2.417 65.610 63.200 -0.012 0.000 1.105 109 S HN 0.913 nan 8.310 nan 0.000 0.472 110 F N -1.451 118.710 119.950 0.352 0.000 2.926 110 F HA 0.812 5.672 4.527 0.554 0.000 0.321 110 F C -1.611 174.410 175.800 0.370 0.000 1.168 110 F CA -1.121 57.059 58.000 0.298 0.000 0.890 110 F CB 0.927 40.002 39.000 0.124 0.000 1.357 110 F HN 0.904 nan 8.300 nan 0.000 0.468 111 K N -0.073 120.593 120.400 0.443 0.000 2.509 111 K HA 0.740 5.392 4.320 0.554 0.000 0.266 111 K C -2.198 174.571 176.600 0.281 0.000 0.987 111 K CA -0.681 55.756 56.287 0.250 0.000 0.868 111 K CB 2.958 35.460 32.500 0.004 0.000 1.421 111 K HN 0.803 nan 8.250 nan 0.000 0.444 112 D N -0.590 119.948 120.400 0.231 0.000 2.801 112 D HA 0.173 5.145 4.640 0.554 0.000 0.277 112 D C 0.327 176.666 176.300 0.065 0.000 1.125 112 D CA -0.684 53.401 54.000 0.142 0.000 1.102 112 D CB 0.161 41.043 40.800 0.136 0.000 1.400 112 D HN 0.646 nan 8.370 nan 0.000 0.601 113 N N -0.912 117.820 118.700 0.054 0.000 2.094 113 N HA -0.149 4.923 4.740 0.554 0.000 0.191 113 N C 1.263 176.768 175.510 -0.009 0.000 1.023 113 N CA 1.434 54.500 53.050 0.027 0.000 0.857 113 N CB -0.019 38.487 38.487 0.031 0.000 1.013 113 N HN 0.204 nan 8.380 nan 0.000 0.426 114 S N -0.413 115.276 115.700 -0.018 0.000 2.460 114 S HA 0.152 4.954 4.470 0.554 0.000 0.226 114 S C 0.288 174.773 174.600 -0.190 0.000 1.057 114 S CA 0.119 58.276 58.200 -0.071 0.000 0.948 114 S CB 0.276 63.454 63.200 -0.037 0.000 0.822 114 S HN 0.264 nan 8.310 nan 0.000 0.512 115 N N 0.557 119.112 118.700 -0.242 0.000 2.381 115 N HA 0.498 5.571 4.740 0.554 0.000 0.294 115 N C -1.288 173.796 175.510 -0.709 0.000 1.216 115 N CA -0.441 52.279 53.050 -0.550 0.000 0.803 115 N CB 1.297 39.303 38.487 -0.802 0.000 1.372 115 N HN 0.082 nan 8.380 nan 0.000 0.500 116 L N 1.161 121.810 121.223 -0.957 0.000 2.322 116 L HA 0.501 5.173 4.340 0.554 0.000 0.279 116 L C -1.032 175.221 176.870 -1.029 0.000 1.036 116 L CA -0.678 53.502 54.840 -1.101 0.000 0.807 116 L CB 0.507 41.736 42.059 -1.383 0.000 1.226 116 L HN 0.413 nan 8.230 nan 0.000 0.433 117 Y N 2.148 122.101 120.300 -0.578 0.000 2.442 117 Y HA 0.615 5.496 4.550 0.552 0.000 0.344 117 Y C -0.264 175.424 175.900 -0.353 0.000 0.976 117 Y CA -0.702 57.057 58.100 -0.568 0.000 1.040 117 Y CB 2.123 39.900 38.460 -1.139 0.000 1.228 117 Y HN 0.408 nan 8.280 nan 0.000 0.451 118 M N 3.605 123.162 119.600 -0.072 0.000 2.197 118 M HA 0.514 5.327 4.480 0.554 0.000 0.301 118 M C -1.506 174.763 176.300 -0.051 0.000 0.987 118 M CA -0.827 54.466 55.300 -0.012 0.000 0.921 118 M CB 2.045 34.689 32.600 0.073 0.000 1.569 118 M HN 0.327 nan 8.290 nan 0.000 0.431 119 V N 4.964 124.845 119.914 -0.054 0.000 2.328 119 V HA 0.469 4.921 4.120 0.554 0.000 0.278 119 V C -0.083 175.982 176.094 -0.047 0.000 1.021 119 V CA -0.300 61.955 62.300 -0.075 0.000 0.838 119 V CB 0.918 32.670 31.823 -0.119 0.000 0.999 119 V HN 0.896 nan 8.190 nan 0.000 0.447 120 M N 2.165 121.797 119.600 0.053 0.000 2.792 120 M HA 0.498 5.310 4.480 0.554 0.000 0.294 120 M C 0.250 176.722 176.300 0.286 0.000 1.215 120 M CA -0.657 54.710 55.300 0.111 0.000 0.883 120 M CB 1.063 33.754 32.600 0.152 0.000 1.620 120 M HN 0.554 nan 8.290 nan 0.000 0.511 121 E N 0.920 121.293 120.200 0.288 0.000 2.480 121 E HA -0.084 4.598 4.350 0.554 0.000 0.258 121 E C -1.429 175.389 176.600 0.362 0.000 0.984 121 E CA -0.072 56.547 56.400 0.364 0.000 0.930 121 E CB 0.468 30.307 29.700 0.232 0.000 0.936 121 E HN 0.434 nan 8.360 nan 0.000 0.466 122 Y N 4.928 125.366 120.300 0.230 0.000 2.496 122 Y HA 0.193 5.083 4.550 0.565 0.000 0.334 122 Y C -0.891 175.111 175.900 0.171 0.000 1.080 122 Y CA -0.628 57.572 58.100 0.167 0.000 1.355 122 Y CB 0.548 39.085 38.460 0.129 0.000 1.193 122 Y HN 0.233 nan 8.280 nan 0.000 0.523 123 V N 10.371 130.230 119.914 -0.092 0.000 2.275 123 V HA 0.224 4.676 4.120 0.554 0.000 0.272 123 V C -1.721 174.245 176.094 -0.212 0.000 1.028 123 V CA -1.284 60.952 62.300 -0.107 0.000 0.810 123 V CB 1.152 33.046 31.823 0.117 0.000 1.043 123 V HN 0.726 nan 8.190 nan 0.000 0.453 124 P HA 0.015 nan 4.420 nan 0.000 0.233 124 P C 1.450 178.814 177.300 0.106 0.000 1.167 124 P CA 0.725 63.645 63.100 -0.300 0.000 0.770 124 P CB 0.422 31.932 31.700 -0.317 0.000 0.837 125 G N -0.263 108.578 108.800 0.069 0.000 2.679 125 G HA2 0.261 4.554 3.960 0.554 0.000 0.212 125 G HA3 0.261 4.554 3.960 0.554 0.000 0.212 125 G C 0.846 175.769 174.900 0.038 0.000 1.137 125 G CA 0.445 45.615 45.100 0.116 0.000 0.787 125 G HN 0.612 nan 8.290 nan 0.000 0.534 126 G N -0.345 108.244 108.800 -0.353 0.000 2.829 126 G HA2 -0.169 4.123 3.960 0.554 0.000 0.628 126 G HA3 -0.169 4.123 3.960 0.554 0.000 0.628 126 G C -0.447 174.258 174.900 -0.324 0.000 1.412 126 G CA -0.428 44.140 45.100 -0.887 0.000 0.864 126 G HN 0.473 nan 8.290 nan 0.000 0.544 127 E N 0.033 120.056 120.200 -0.296 0.000 2.313 127 E HA 0.344 5.027 4.350 0.554 0.000 0.276 127 E C 1.719 178.275 176.600 -0.074 0.000 1.031 127 E CA -0.097 56.267 56.400 -0.059 0.000 0.857 127 E CB 1.170 30.906 29.700 0.059 0.000 1.040 127 E HN 0.584 nan 8.360 nan 0.000 0.408 128 M N 3.695 123.304 119.600 0.014 0.000 2.108 128 M HA -0.253 4.559 4.480 0.554 0.000 0.257 128 M C 1.762 178.085 176.300 0.039 0.000 1.071 128 M CA 1.741 57.069 55.300 0.046 0.000 1.093 128 M CB -0.178 32.402 32.600 -0.033 0.000 1.345 128 M HN 0.742 nan 8.290 nan 0.000 0.403 129 F N 0.841 120.741 119.950 -0.083 0.000 2.063 129 F HA -0.339 4.517 4.527 0.547 0.000 0.298 129 F C 2.208 177.940 175.800 -0.114 0.000 1.105 129 F CA 2.525 60.473 58.000 -0.087 0.000 1.215 129 F CB -0.771 38.195 39.000 -0.056 0.000 0.972 129 F HN 0.213 nan 8.300 nan 0.000 0.483 130 S N -0.672 114.962 115.700 -0.110 0.000 2.368 130 S HA -0.222 4.580 4.470 0.554 0.000 0.225 130 S C 1.793 176.221 174.600 -0.287 0.000 1.030 130 S CA 1.367 59.419 58.200 -0.247 0.000 0.999 130 S CB -0.622 62.420 63.200 -0.263 0.000 0.844 130 S HN 0.539 nan 8.310 nan 0.000 0.459 131 H N 0.402 119.427 119.070 -0.076 0.000 2.395 131 H HA 0.109 4.993 4.556 0.546 0.000 0.299 131 H C 2.129 177.413 175.328 -0.073 0.000 1.070 131 H CA 0.801 56.816 56.048 -0.055 0.000 1.356 131 H CB -0.724 28.992 29.762 -0.077 0.000 1.401 131 H HN 0.229 nan 8.280 nan 0.000 0.524 132 L N 1.086 122.246 121.223 -0.106 0.000 2.093 132 L HA -0.089 4.583 4.340 0.554 0.000 0.208 132 L C 2.190 178.824 176.870 -0.393 0.000 1.085 132 L CA 1.468 56.008 54.840 -0.500 0.000 0.755 132 L CB -0.200 41.480 42.059 -0.631 0.000 0.904 132 L HN -0.035 nan 8.230 nan 0.000 0.435 133 R N -0.630 119.626 120.500 -0.405 0.000 2.127 133 R HA -0.027 4.646 4.340 0.554 0.000 0.217 133 R C 2.309 178.485 176.300 -0.207 0.000 1.074 133 R CA 1.048 56.928 56.100 -0.367 0.000 0.991 133 R CB -0.459 29.505 30.300 -0.560 0.000 0.895 133 R HN 0.449 nan 8.270 nan 0.000 0.450 134 R N 0.784 121.198 120.500 -0.144 0.000 2.057 134 R HA -0.037 4.636 4.340 0.554 0.000 0.229 134 R C 2.079 178.365 176.300 -0.024 0.000 1.136 134 R CA 1.376 57.445 56.100 -0.052 0.000 0.952 134 R CB -0.159 30.150 30.300 0.015 0.000 0.848 134 R HN -0.055 nan 8.270 nan 0.000 0.430 135 I N 0.049 120.617 120.570 -0.003 0.000 2.493 135 I HA 0.078 4.580 4.170 0.554 0.000 0.254 135 I C 2.037 178.141 176.117 -0.021 0.000 1.160 135 I CA 0.985 62.297 61.300 0.019 0.000 1.445 135 I CB -1.044 37.013 38.000 0.095 0.000 1.086 135 I HN 0.798 nan 8.210 nan 0.000 0.433 136 G N 1.425 110.177 108.800 -0.080 0.000 3.922 136 G HA2 -0.250 4.042 3.960 0.554 0.000 0.208 136 G HA3 -0.250 4.042 3.960 0.554 0.000 0.208 136 G C 0.464 175.278 174.900 -0.144 0.000 1.491 136 G CA 0.129 45.177 45.100 -0.088 0.000 1.017 136 G HN 0.867 nan 8.290 nan 0.000 0.603 137 R N -0.791 119.636 120.500 -0.122 0.000 2.663 137 R HA 0.696 5.368 4.340 0.554 0.000 0.267 137 R C -0.854 175.438 176.300 -0.014 0.000 1.038 137 R CA -0.976 55.020 56.100 -0.173 0.000 0.886 137 R CB 0.631 30.879 30.300 -0.086 0.000 1.249 137 R HN 0.243 nan 8.270 nan 0.000 0.463 141 P HA -0.166 nan 4.420 nan 0.000 0.218 141 P C 1.115 178.338 177.300 -0.129 0.000 1.149 141 P CA 1.408 64.397 63.100 -0.186 0.000 0.817 141 P CB -0.077 31.516 31.700 -0.179 0.000 0.785 142 H N -0.529 118.422 119.070 -0.198 0.000 2.326 142 H HA -0.017 4.867 4.556 0.547 0.000 0.301 142 H C 1.894 177.088 175.328 -0.224 0.000 1.081 142 H CA 1.195 57.056 56.048 -0.312 0.000 1.334 142 H CB -0.076 29.484 29.762 -0.336 0.000 1.385 142 H HN 0.002 nan 8.280 nan 0.000 0.504 143 A N 1.032 123.964 122.820 0.187 0.000 1.930 143 A HA -0.147 4.505 4.320 0.554 0.000 0.217 143 A C 2.350 180.120 177.584 0.310 0.000 1.175 143 A CA 1.268 53.502 52.037 0.329 0.000 0.627 143 A CB -0.602 18.594 19.000 0.326 0.000 0.815 143 A HN 0.464 nan 8.150 nan 0.000 0.443 144 R N -1.372 119.205 120.500 0.129 0.000 2.103 144 R HA -0.209 4.464 4.340 0.554 0.000 0.242 144 R C 1.948 178.254 176.300 0.009 0.000 1.142 144 R CA 2.071 58.067 56.100 -0.172 0.000 0.960 144 R CB -0.491 29.321 30.300 -0.813 0.000 0.858 144 R HN 0.542 nan 8.270 nan 0.000 0.439 145 F N 0.347 120.166 119.950 -0.217 0.000 2.075 145 F HA -0.237 4.639 4.527 0.580 0.000 0.297 145 F C 1.540 177.244 175.800 -0.160 0.000 1.113 145 F CA 1.445 59.271 58.000 -0.290 0.000 1.218 145 F CB -0.506 38.194 39.000 -0.500 0.000 0.984 145 F HN -0.009 nan 8.300 nan 0.000 0.472 146 Y N 0.741 120.982 120.300 -0.098 0.000 2.181 146 Y HA -0.052 4.822 4.550 0.540 0.000 0.288 146 Y C 2.693 178.555 175.900 -0.063 0.000 1.146 146 Y CA 0.685 58.690 58.100 -0.159 0.000 1.164 146 Y CB -1.666 36.849 38.460 0.090 0.000 0.982 146 Y HN 0.202 nan 8.280 nan 0.000 0.515 147 A N -0.051 122.952 122.820 0.305 0.000 1.972 147 A HA -0.083 4.569 4.320 0.554 0.000 0.219 147 A C 2.473 180.292 177.584 0.392 0.000 1.169 147 A CA 1.789 54.066 52.037 0.399 0.000 0.635 147 A CB -1.057 18.314 19.000 0.619 0.000 0.810 147 A HN 0.378 nan 8.150 nan 0.000 0.446 148 A N -0.841 122.159 122.820 0.300 0.000 1.929 148 A HA -0.126 4.526 4.320 0.554 0.000 0.216 148 A C 2.068 179.766 177.584 0.190 0.000 1.176 148 A CA 1.408 53.587 52.037 0.236 0.000 0.628 148 A CB -0.464 18.441 19.000 -0.158 0.000 0.816 148 A HN 0.623 nan 8.150 nan 0.000 0.444 149 Q N -0.542 119.184 119.800 -0.122 0.000 2.124 149 Q HA -0.129 4.544 4.340 0.554 0.000 0.202 149 Q C 1.808 177.779 176.000 -0.047 0.000 0.977 149 Q CA 1.276 56.853 55.803 -0.377 0.000 0.850 149 Q CB -0.209 27.991 28.738 -0.896 0.000 0.901 149 Q HN 0.586 nan 8.270 nan 0.000 0.429 150 I N -0.258 120.278 120.570 -0.056 0.000 2.500 150 I HA -0.156 4.346 4.170 0.554 0.000 0.252 150 I C 2.202 178.219 176.117 -0.168 0.000 1.142 150 I CA 0.801 61.977 61.300 -0.206 0.000 1.451 150 I CB -0.923 36.908 38.000 -0.282 0.000 1.093 150 I HN 0.052 nan 8.210 nan 0.000 0.430 151 V N 1.287 121.276 119.914 0.124 0.000 2.332 151 V HA -0.260 4.192 4.120 0.554 0.000 0.248 151 V C 2.583 178.821 176.094 0.241 0.000 1.055 151 V CA 1.631 64.099 62.300 0.280 0.000 1.038 151 V CB -0.518 31.413 31.823 0.179 0.000 0.651 151 V HN 0.317 nan 8.190 nan 0.000 0.450 152 L N -0.699 120.685 121.223 0.268 0.000 2.109 152 L HA -0.125 4.548 4.340 0.554 0.000 0.207 152 L C 2.601 179.590 176.870 0.198 0.000 1.086 152 L CA 1.687 56.722 54.840 0.324 0.000 0.760 152 L CB -0.946 41.500 42.059 0.644 0.000 0.910 152 L HN 0.326 nan 8.230 nan 0.000 0.437 153 T N -0.245 114.453 114.554 0.239 0.000 2.708 153 T HA -0.133 4.549 4.350 0.554 0.000 0.266 153 T C 1.716 176.443 174.700 0.045 0.000 1.037 153 T CA 1.226 63.363 62.100 0.061 0.000 1.146 153 T CB -0.224 68.745 68.868 0.167 0.000 0.865 153 T HN 0.057 nan 8.240 nan 0.000 0.435 154 F N 1.606 121.438 119.950 -0.197 0.000 2.134 154 F HA 0.012 4.882 4.527 0.572 0.000 0.299 154 F C 2.493 178.024 175.800 -0.447 0.000 1.097 154 F CA 0.519 58.186 58.000 -0.554 0.000 1.264 154 F CB -1.059 37.427 39.000 -0.856 0.000 1.001 154 F HN 0.314 nan 8.300 nan 0.000 0.479 155 E N -0.566 119.700 120.200 0.110 0.000 2.058 155 E HA -0.311 4.372 4.350 0.554 0.000 0.194 155 E C 2.328 178.924 176.600 -0.008 0.000 0.997 155 E CA 1.458 57.926 56.400 0.115 0.000 0.801 155 E CB -0.591 29.176 29.700 0.111 0.000 0.746 155 E HN 0.399 nan 8.360 nan 0.000 0.450 156 Y N 1.190 121.339 120.300 -0.252 0.000 2.081 156 Y HA -0.276 4.625 4.550 0.586 0.000 0.280 156 Y C 2.027 177.766 175.900 -0.267 0.000 1.163 156 Y CA 2.154 60.041 58.100 -0.355 0.000 1.135 156 Y CB -0.403 37.541 38.460 -0.859 0.000 0.970 156 Y HN 0.049 nan 8.280 nan 0.000 0.498 157 L N -1.055 120.043 121.223 -0.209 0.000 1.994 157 L HA -0.265 4.408 4.340 0.554 0.000 0.208 157 L C 2.529 179.273 176.870 -0.211 0.000 1.071 157 L CA 1.474 56.161 54.840 -0.255 0.000 0.745 157 L CB -0.866 41.167 42.059 -0.043 0.000 0.892 157 L HN 0.291 nan 8.230 nan 0.000 0.431 158 H N -0.497 118.465 119.070 -0.179 0.000 2.457 158 H HA -0.120 4.775 4.556 0.564 0.000 0.297 158 H C 2.572 177.800 175.328 -0.167 0.000 1.092 158 H CA 1.378 57.334 56.048 -0.153 0.000 1.309 158 H CB -0.527 29.203 29.762 -0.053 0.000 1.382 158 H HN 0.416 nan 8.280 nan 0.000 0.535 159 S N -0.040 115.608 115.700 -0.086 0.000 2.453 159 S HA -0.044 4.759 4.470 0.554 0.000 0.231 159 S C 1.618 176.076 174.600 -0.237 0.000 1.005 159 S CA 0.392 58.511 58.200 -0.134 0.000 0.949 159 S CB -0.159 62.959 63.200 -0.137 0.000 0.774 159 S HN 0.081 nan 8.310 nan 0.000 0.510 160 L N 2.160 123.144 121.223 -0.397 0.000 2.629 160 L HA 0.300 4.972 4.340 0.554 0.000 0.230 160 L C 0.181 176.811 176.870 -0.400 0.000 1.151 160 L CA 0.333 54.854 54.840 -0.531 0.000 0.924 160 L CB -1.210 40.227 42.059 -1.037 0.000 1.137 160 L HN 0.260 nan 8.230 nan 0.000 0.457 161 D N -0.738 119.515 120.400 -0.245 0.000 3.012 161 D HA -0.232 4.740 4.640 0.554 0.000 0.222 161 D C 0.138 176.333 176.300 -0.175 0.000 1.167 161 D CA 0.568 54.458 54.000 -0.183 0.000 0.854 161 D CB -1.339 39.359 40.800 -0.171 0.000 1.107 161 D HN 0.273 nan 8.370 nan 0.000 0.421 162 L N 0.781 121.905 121.223 -0.165 0.000 2.307 162 L HA 0.492 5.165 4.340 0.554 0.000 0.282 162 L C 0.877 177.775 176.870 0.047 0.000 1.051 162 L CA -0.586 54.208 54.840 -0.076 0.000 0.804 162 L CB 1.351 43.348 42.059 -0.103 0.000 1.197 162 L HN -0.110 nan 8.230 nan 0.000 0.431 163 I N 2.004 122.593 120.570 0.032 0.000 2.377 163 I HA 0.116 4.618 4.170 0.554 0.000 0.293 163 I C 0.087 176.277 176.117 0.121 0.000 0.987 163 I CA -0.484 60.835 61.300 0.030 0.000 1.185 163 I CB 1.776 39.754 38.000 -0.036 0.000 1.341 163 I HN 0.619 nan 8.210 nan 0.000 0.455 164 Y N 6.164 126.437 120.300 -0.045 0.000 2.230 164 Y HA 0.092 4.996 4.550 0.590 0.000 0.294 164 Y C 1.515 177.437 175.900 0.037 0.000 1.120 164 Y CA 0.853 58.969 58.100 0.026 0.000 1.129 164 Y CB 0.240 38.724 38.460 0.040 0.000 1.040 164 Y HN 0.560 nan 8.280 nan 0.000 0.519 165 R N -0.264 120.114 120.500 -0.204 0.000 3.954 165 R HA -0.226 4.446 4.340 0.554 0.000 0.422 165 R C -0.660 175.442 176.300 -0.331 0.000 1.091 165 R CA 1.159 57.126 56.100 -0.223 0.000 1.168 165 R CB -2.127 28.098 30.300 -0.127 0.000 1.752 165 R HN 0.424 nan 8.270 nan 0.000 0.547 166 D N 0.343 120.377 120.400 -0.609 0.000 2.992 166 D HA 0.156 5.128 4.640 0.554 0.000 0.372 166 D C -0.909 175.328 176.300 -0.106 0.000 1.374 166 D CA -0.442 53.347 54.000 -0.351 0.000 0.769 166 D CB 0.384 41.026 40.800 -0.264 0.000 1.215 166 D HN 0.065 nan 8.370 nan 0.000 0.473 167 L N 2.239 123.562 121.223 0.168 0.000 2.462 167 L HA 0.338 5.010 4.340 0.554 0.000 0.272 167 L C -0.268 176.443 176.870 -0.264 0.000 1.166 167 L CA 0.840 55.845 54.840 0.275 0.000 0.880 167 L CB -0.165 42.170 42.059 0.459 0.000 1.142 167 L HN 0.227 nan 8.230 nan 0.000 0.473 168 K N 2.865 123.118 120.400 -0.245 0.000 2.660 168 K HA 0.389 5.041 4.320 0.554 0.000 0.285 168 K C -2.763 173.773 176.600 -0.107 0.000 0.997 168 K CA -1.368 54.639 56.287 -0.466 0.000 0.861 168 K CB 0.406 32.544 32.500 -0.603 0.000 1.469 168 K HN 0.023 nan 8.250 nan 0.000 0.395 169 P HA -0.200 nan 4.420 nan 0.000 0.217 169 P C 0.396 177.757 177.300 0.101 0.000 1.148 169 P CA 1.423 64.573 63.100 0.084 0.000 0.828 169 P CB 0.148 31.948 31.700 0.167 0.000 0.783 170 E N -0.824 119.404 120.200 0.047 0.000 2.153 170 E HA -0.141 4.541 4.350 0.554 0.000 0.194 170 E C 1.363 177.964 176.600 0.001 0.000 0.988 170 E CA 0.993 57.364 56.400 -0.049 0.000 0.811 170 E CB -0.692 28.877 29.700 -0.219 0.000 0.746 170 E HN 0.273 nan 8.360 nan 0.000 0.466 171 N N -0.256 118.450 118.700 0.010 0.000 2.336 171 N HA 0.080 5.152 4.740 0.554 0.000 0.189 171 N C -0.546 174.994 175.510 0.050 0.000 1.113 171 N CA 0.243 53.321 53.050 0.046 0.000 0.858 171 N CB 0.439 38.974 38.487 0.080 0.000 0.970 171 N HN 0.127 nan 8.380 nan 0.000 0.471 172 L N 1.555 122.798 121.223 0.033 0.000 2.277 172 L HA 0.353 5.025 4.340 0.554 0.000 0.284 172 L C -0.409 176.484 176.870 0.038 0.000 1.028 172 L CA -0.486 54.363 54.840 0.015 0.000 0.835 172 L CB 1.277 43.309 42.059 -0.045 0.000 1.215 172 L HN -0.190 nan 8.230 nan 0.000 0.425 173 L N 4.442 125.717 121.223 0.087 0.000 2.334 173 L HA 0.429 5.102 4.340 0.554 0.000 0.277 173 L C 0.185 177.124 176.870 0.114 0.000 1.075 173 L CA -0.394 54.516 54.840 0.117 0.000 0.804 173 L CB 2.003 44.171 42.059 0.181 0.000 1.174 173 L HN 0.427 nan 8.230 nan 0.000 0.438 174 I N 2.926 123.573 120.570 0.129 0.000 2.315 174 I HA 0.150 4.653 4.170 0.554 0.000 0.291 174 I C 0.372 176.593 176.117 0.172 0.000 1.006 174 I CA -0.689 60.720 61.300 0.181 0.000 1.265 174 I CB 1.162 39.324 38.000 0.269 0.000 1.387 174 I HN 0.538 nan 8.210 nan 0.000 0.475 175 D N 5.138 125.648 120.400 0.184 0.000 2.478 175 D HA 0.037 5.010 4.640 0.554 0.000 0.274 175 D C 0.659 177.029 176.300 0.117 0.000 1.234 175 D CA -0.337 53.745 54.000 0.137 0.000 1.069 175 D CB 0.598 41.489 40.800 0.151 0.000 1.113 175 D HN 0.501 nan 8.370 nan 0.000 0.571 176 Q N -1.687 118.159 119.800 0.077 0.000 2.291 176 Q HA -0.122 4.551 4.340 0.554 0.000 0.205 176 Q C 1.407 177.441 176.000 0.057 0.000 0.970 176 Q CA 0.924 56.753 55.803 0.044 0.000 0.876 176 Q CB 0.159 28.910 28.738 0.022 0.000 0.935 176 Q HN 0.455 nan 8.270 nan 0.000 0.455 177 Q N -1.518 118.358 119.800 0.126 0.000 2.320 177 Q HA 0.197 4.869 4.340 0.554 0.000 0.201 177 Q C 1.042 177.169 176.000 0.212 0.000 0.910 177 Q CA 0.507 56.413 55.803 0.172 0.000 0.946 177 Q CB 0.640 29.527 28.738 0.249 0.000 1.062 177 Q HN 0.731 nan 8.270 nan 0.000 0.503 178 G N -0.314 108.597 108.800 0.186 0.000 2.159 178 G HA2 -0.306 3.986 3.960 0.554 0.000 0.256 178 G HA3 -0.306 3.986 3.960 0.554 0.000 0.256 178 G C -0.022 175.070 174.900 0.319 0.000 0.977 178 G CA 0.309 45.526 45.100 0.194 0.000 0.652 178 G HN 0.526 nan 8.290 nan 0.000 0.531 179 Y N -0.393 120.104 120.300 0.328 0.000 2.326 179 Y HA 0.662 5.505 4.550 0.488 0.000 0.324 179 Y C 1.427 177.445 175.900 0.197 0.000 1.291 179 Y CA -0.760 57.504 58.100 0.274 0.000 1.348 179 Y CB 0.657 39.248 38.460 0.217 0.000 1.294 179 Y HN 0.126 nan 8.280 nan 0.000 0.525 180 I N 1.998 122.706 120.570 0.230 0.000 2.472 180 I HA 0.144 4.646 4.170 0.554 0.000 0.290 180 I C -0.478 175.780 176.117 0.235 0.000 1.016 180 I CA -0.394 60.987 61.300 0.135 0.000 1.348 180 I CB 0.647 38.639 38.000 -0.013 0.000 1.417 180 I HN 0.354 nan 8.210 nan 0.000 0.521 181 Q N 5.686 125.600 119.800 0.190 0.000 2.320 181 Q HA 0.338 5.011 4.340 0.554 0.000 0.268 181 Q C -0.987 175.118 176.000 0.175 0.000 1.023 181 Q CA -0.683 55.247 55.803 0.211 0.000 0.744 181 Q CB 2.300 31.155 28.738 0.196 0.000 1.246 181 Q HN 0.373 nan 8.270 nan 0.000 0.462 182 V N 3.187 123.207 119.914 0.177 0.000 2.572 182 V HA 0.196 4.648 4.120 0.554 0.000 0.291 182 V C 0.893 177.115 176.094 0.213 0.000 1.039 182 V CA 0.314 62.666 62.300 0.087 0.000 1.055 182 V CB 0.626 32.419 31.823 -0.051 0.000 0.969 182 V HN 0.867 nan 8.190 nan 0.000 0.482 183 T N 0.364 114.994 114.554 0.127 0.000 2.883 183 T HA 0.564 5.246 4.350 0.554 0.000 0.284 183 T C -0.654 174.084 174.700 0.064 0.000 1.041 183 T CA -0.668 61.573 62.100 0.235 0.000 1.007 183 T CB 1.654 70.647 68.868 0.207 0.000 1.220 183 T HN 0.583 nan 8.240 nan 0.000 0.552 184 D N -0.020 120.501 120.400 0.201 0.000 3.437 184 D HA -0.131 4.841 4.640 0.554 0.000 0.243 184 D C -0.760 175.554 176.300 0.024 0.000 1.104 184 D CA 0.427 54.499 54.000 0.119 0.000 1.009 184 D CB -1.415 39.411 40.800 0.045 0.000 0.937 184 D HN 0.550 nan 8.370 nan 0.000 0.417 185 F N -0.126 119.938 119.950 0.190 0.000 2.713 185 F HA 0.297 5.133 4.527 0.517 0.000 0.294 185 F C 2.250 178.083 175.800 0.055 0.000 1.152 185 F CA 0.132 58.256 58.000 0.208 0.000 1.385 185 F CB 0.353 39.508 39.000 0.257 0.000 0.981 185 F HN 0.334 nan 8.300 nan 0.000 0.514 186 G N -0.118 108.685 108.800 0.005 0.000 2.450 186 G HA2 -0.274 4.018 3.960 0.554 0.000 0.220 186 G HA3 -0.274 4.018 3.960 0.554 0.000 0.220 186 G C 1.159 175.786 174.900 -0.456 0.000 1.130 186 G CA 0.803 45.769 45.100 -0.223 0.000 0.760 186 G HN 0.330 nan 8.290 nan 0.000 0.557 187 F N 1.263 121.146 119.950 -0.113 0.000 2.664 187 F HA 0.598 5.455 4.527 0.550 0.000 0.303 187 F C 1.476 177.207 175.800 -0.115 0.000 1.092 187 F CA -1.036 56.823 58.000 -0.234 0.000 1.305 187 F CB 0.020 38.847 39.000 -0.289 0.000 1.054 187 F HN 0.161 nan 8.300 nan 0.000 0.565 188 A N 1.126 124.036 122.820 0.149 0.000 2.386 188 A HA 0.520 5.172 4.320 0.554 0.000 0.248 188 A C 0.158 177.884 177.584 0.238 0.000 1.082 188 A CA -0.133 52.047 52.037 0.240 0.000 0.789 188 A CB 0.442 19.728 19.000 0.476 0.000 1.025 188 A HN 0.285 nan 8.150 nan 0.000 0.490 189 K N 0.545 121.064 120.400 0.197 0.000 2.543 189 K HA 0.361 5.013 4.320 0.554 0.000 0.255 189 K C -0.952 175.701 176.600 0.089 0.000 0.934 189 K CA -0.555 55.839 56.287 0.178 0.000 0.810 189 K CB 1.582 34.175 32.500 0.156 0.000 1.315 189 K HN 0.753 nan 8.250 nan 0.000 0.433 190 R N 3.438 123.978 120.500 0.067 0.000 2.205 190 R HA 0.350 5.023 4.340 0.554 0.000 0.342 190 R C -1.334 174.944 176.300 -0.036 0.000 1.058 190 R CA -0.317 55.728 56.100 -0.093 0.000 0.904 190 R CB 0.519 30.585 30.300 -0.390 0.000 1.089 190 R HN 0.277 nan 8.270 nan 0.000 0.471 191 V N 4.111 123.983 119.914 -0.069 0.000 2.638 191 V HA 0.374 4.826 4.120 0.554 0.000 0.306 191 V C -0.585 175.452 176.094 -0.095 0.000 1.052 191 V CA -1.094 61.166 62.300 -0.067 0.000 0.885 191 V CB 2.003 33.763 31.823 -0.105 0.000 0.999 191 V HN 0.670 nan 8.190 nan 0.000 0.424 192 K N 2.830 123.187 120.400 -0.072 0.000 2.211 192 K HA 0.737 5.389 4.320 0.554 0.000 0.275 192 K C 0.681 177.231 176.600 -0.083 0.000 1.024 192 K CA 0.443 56.685 56.287 -0.074 0.000 0.887 192 K CB 1.598 34.070 32.500 -0.047 0.000 1.084 192 K HN 1.234 nan 8.250 nan 0.000 0.463 193 G N 2.449 111.186 108.800 -0.104 0.000 2.499 193 G HA2 -0.267 4.025 3.960 0.554 0.000 0.232 193 G HA3 -0.267 4.025 3.960 0.554 0.000 0.232 193 G C -0.933 173.827 174.900 -0.233 0.000 1.251 193 G CA -0.732 44.291 45.100 -0.128 0.000 0.917 193 G HN 0.581 nan 8.290 nan 0.000 0.580 194 R N -0.647 119.647 120.500 -0.344 0.000 2.787 194 R HA 0.808 5.480 4.340 0.554 0.000 0.271 194 R C -0.044 175.638 176.300 -1.031 0.000 0.993 194 R CA -0.080 55.635 56.100 -0.641 0.000 0.993 194 R CB 1.930 31.840 30.300 -0.650 0.000 1.155 194 R HN 0.729 nan 8.270 nan 0.000 0.486 195 T N -0.521 113.258 114.554 -1.293 0.000 2.838 195 T HA 0.593 5.275 4.350 0.554 0.000 0.292 195 T C -1.424 172.432 174.700 -1.405 0.000 1.113 195 T CA -0.638 60.745 62.100 -1.195 0.000 1.008 195 T CB 1.014 69.542 68.868 -0.567 0.000 1.259 195 T HN 0.465 nan 8.240 nan 0.000 0.520 199 C N 0.737 119.932 119.300 -0.175 0.000 3.171 199 C HA 1.066 5.858 4.460 0.554 0.000 0.308 199 C C 0.488 175.139 174.990 -0.565 0.000 1.334 199 C CA 0.268 59.015 59.018 -0.452 0.000 1.473 199 C CB 1.205 28.507 27.740 -0.730 0.000 1.866 199 C HN 1.544 nan 8.230 nan 0.000 0.465 200 G N 0.653 109.005 108.800 -0.746 0.000 2.331 200 G HA2 0.407 4.699 3.960 0.554 0.000 0.402 200 G HA3 0.407 4.699 3.960 0.554 0.000 0.402 200 G C -0.956 173.811 174.900 -0.222 0.000 1.275 200 G CA -0.183 44.619 45.100 -0.496 0.000 1.003 200 G HN 1.190 nan 8.290 nan 0.000 0.500 201 T N 2.692 117.208 114.554 -0.064 0.000 2.795 201 T HA 0.550 5.233 4.350 0.554 0.000 0.282 201 T C -1.308 173.494 174.700 0.170 0.000 0.980 201 T CA -0.686 61.450 62.100 0.060 0.000 1.012 201 T CB 1.999 70.909 68.868 0.070 0.000 0.936 201 T HN 0.280 nan 8.240 nan 0.000 0.457 202 P HA -0.175 nan 4.420 nan 0.000 0.217 202 P C 1.260 178.723 177.300 0.271 0.000 1.162 202 P CA 1.205 64.470 63.100 0.275 0.000 0.901 202 P CB 0.220 32.014 31.700 0.158 0.000 0.793 203 E N -2.451 117.915 120.200 0.276 0.000 2.209 203 E HA -0.184 4.498 4.350 0.554 0.000 0.196 203 E C 1.396 178.118 176.600 0.204 0.000 0.993 203 E CA 1.178 57.735 56.400 0.262 0.000 0.819 203 E CB -0.653 29.207 29.700 0.267 0.000 0.745 203 E HN 0.468 nan 8.360 nan 0.000 0.477 204 Y N -0.639 119.797 120.300 0.225 0.000 2.444 204 Y HA 0.246 5.131 4.550 0.557 0.000 0.249 204 Y C 0.284 176.339 175.900 0.257 0.000 1.134 204 Y CA -0.334 57.921 58.100 0.259 0.000 1.261 204 Y CB 0.414 38.982 38.460 0.179 0.000 1.143 204 Y HN -0.117 nan 8.280 nan 0.000 0.523 205 L N 1.111 122.468 121.223 0.224 0.000 2.499 205 L HA 0.176 4.848 4.340 0.554 0.000 0.273 205 L C 0.810 177.553 176.870 -0.213 0.000 1.195 205 L CA -0.484 54.342 54.840 -0.023 0.000 0.882 205 L CB 0.248 42.239 42.059 -0.113 0.000 1.133 205 L HN 0.104 nan 8.230 nan 0.000 0.483 206 A N 5.997 128.548 122.820 -0.449 0.000 2.406 206 A HA 0.294 4.946 4.320 0.554 0.000 0.243 206 A C -1.515 175.556 177.584 -0.854 0.000 1.082 206 A CA -1.044 50.367 52.037 -1.044 0.000 0.786 206 A CB -0.029 18.568 19.000 -0.673 0.000 1.029 206 A HN 0.621 nan 8.150 nan 0.000 0.495 207 P HA -0.175 nan 4.420 nan 0.000 0.217 207 P C 1.245 178.293 177.300 -0.421 0.000 1.150 207 P CA 1.548 64.263 63.100 -0.641 0.000 0.832 207 P CB 0.020 31.342 31.700 -0.631 0.000 0.787 208 E N 0.268 120.235 120.200 -0.387 0.000 2.204 208 E HA -0.147 4.536 4.350 0.554 0.000 0.195 208 E C 1.884 178.353 176.600 -0.218 0.000 0.990 208 E CA 1.105 57.366 56.400 -0.231 0.000 0.821 208 E CB -1.105 28.506 29.700 -0.149 0.000 0.750 208 E HN 0.294 nan 8.360 nan 0.000 0.477 209 I N 0.952 121.293 120.570 -0.381 0.000 2.286 209 I HA -0.184 4.318 4.170 0.554 0.000 0.245 209 I C 2.621 178.567 176.117 -0.284 0.000 1.104 209 I CA 0.749 61.809 61.300 -0.400 0.000 1.397 209 I CB -0.223 37.400 38.000 -0.628 0.000 1.072 209 I HN -0.015 nan 8.210 nan 0.000 0.417 210 I N 0.649 121.007 120.570 -0.352 0.000 2.264 210 I HA -0.288 4.214 4.170 0.554 0.000 0.248 210 I C 2.020 177.992 176.117 -0.242 0.000 1.111 210 I CA 1.549 62.621 61.300 -0.380 0.000 1.382 210 I CB -0.165 37.592 38.000 -0.405 0.000 1.060 210 I HN 0.213 nan 8.210 nan 0.000 0.418 211 L N -0.222 120.893 121.223 -0.179 0.000 2.592 211 L HA 0.104 4.777 4.340 0.554 0.000 0.227 211 L C 0.889 177.733 176.870 -0.043 0.000 1.127 211 L CA 0.002 54.778 54.840 -0.106 0.000 0.884 211 L CB -0.126 41.872 42.059 -0.101 0.000 1.065 211 L HN 0.175 nan 8.230 nan 0.000 0.457 212 S N -1.227 114.463 115.700 -0.016 0.000 3.561 212 S HA -0.226 4.576 4.470 0.554 0.000 0.318 212 S C 1.479 176.155 174.600 0.127 0.000 1.181 212 S CA 1.080 59.326 58.200 0.077 0.000 0.916 212 S CB -1.352 61.883 63.200 0.058 0.000 0.966 212 S HN 0.398 nan 8.310 nan 0.000 0.550 213 K N 0.131 120.582 120.400 0.084 0.000 2.152 213 K HA 0.261 4.913 4.320 0.554 0.000 0.206 213 K C 1.391 178.069 176.600 0.129 0.000 1.048 213 K CA 0.964 57.302 56.287 0.085 0.000 0.933 213 K CB -0.987 31.527 32.500 0.025 0.000 0.721 213 K HN 1.961 nan 8.250 nan 0.000 0.447 214 G N 0.423 109.280 108.800 0.094 0.000 2.999 214 G HA2 -0.123 4.169 3.960 0.554 0.000 0.686 214 G HA3 -0.123 4.169 3.960 0.554 0.000 0.686 214 G C -0.521 174.222 174.900 -0.262 0.000 1.057 214 G CA -0.212 44.666 45.100 -0.370 0.000 0.784 214 G HN 0.688 nan 8.290 nan 0.000 0.575 215 Y N 0.081 120.134 120.300 -0.412 0.000 2.689 215 Y HA 0.856 5.738 4.550 0.552 0.000 0.333 215 Y C -0.178 175.551 175.900 -0.285 0.000 1.190 215 Y CA -1.012 56.923 58.100 -0.275 0.000 1.063 215 Y CB 0.949 39.276 38.460 -0.221 0.000 1.294 215 Y HN 1.057 nan 8.280 nan 0.000 0.466 216 N N -0.993 117.710 118.700 0.005 0.000 3.343 216 N HA 0.219 5.291 4.740 0.554 0.000 0.330 216 N C 0.020 175.494 175.510 -0.061 0.000 1.560 216 N CA -0.706 52.285 53.050 -0.098 0.000 0.752 216 N CB 0.573 38.985 38.487 -0.125 0.000 1.863 216 N HN 0.770 nan 8.380 nan 0.000 0.636 217 K N -1.467 118.809 120.400 -0.206 0.000 2.362 217 K HA -0.095 4.557 4.320 0.554 0.000 0.202 217 K C 1.236 177.690 176.600 -0.243 0.000 1.045 217 K CA 1.489 57.515 56.287 -0.434 0.000 0.936 217 K CB -0.541 31.435 32.500 -0.872 0.000 0.747 217 K HN 0.479 nan 8.250 nan 0.000 0.467 218 A N 1.896 124.722 122.820 0.010 0.000 2.125 218 A HA -0.063 4.589 4.320 0.554 0.000 0.219 218 A C 2.317 180.022 177.584 0.201 0.000 1.156 218 A CA 1.300 53.472 52.037 0.225 0.000 0.671 218 A CB -0.614 18.511 19.000 0.209 0.000 0.794 218 A HN 0.354 nan 8.150 nan 0.000 0.459 219 V N -2.665 117.284 119.914 0.058 0.000 2.809 219 V HA -0.133 4.319 4.120 0.554 0.000 0.256 219 V C 1.574 177.721 176.094 0.088 0.000 1.080 219 V CA 2.187 64.508 62.300 0.036 0.000 1.102 219 V CB -0.622 31.093 31.823 -0.180 0.000 0.705 219 V HN 0.332 nan 8.190 nan 0.000 0.475 220 D N 0.077 120.428 120.400 -0.082 0.000 2.144 220 D HA -0.095 4.877 4.640 0.554 0.000 0.200 220 D C 1.781 178.106 176.300 0.041 0.000 0.978 220 D CA 1.656 55.508 54.000 -0.247 0.000 0.833 220 D CB -0.262 39.987 40.800 -0.918 0.000 0.961 220 D HN 0.727 nan 8.370 nan 0.000 0.470 221 W N 0.409 121.903 121.300 0.324 0.000 2.409 221 W HA -0.073 4.920 4.660 0.554 0.000 0.299 221 W C 2.412 179.143 176.519 0.353 0.000 1.203 221 W CA -0.190 57.381 57.345 0.377 0.000 1.298 221 W CB -0.505 29.144 29.460 0.315 0.000 1.127 221 W HN 0.044 nan 8.180 nan 0.000 0.528 222 W N 1.562 123.083 121.300 0.368 0.000 2.317 222 W HA -0.324 4.668 4.660 0.552 0.000 0.318 222 W C 2.147 178.823 176.519 0.262 0.000 1.227 222 W CA 2.874 60.370 57.345 0.252 0.000 1.269 222 W CB -0.996 28.551 29.460 0.145 0.000 1.155 222 W HN -0.071 nan 8.180 nan 0.000 0.484 223 A N 0.736 123.869 122.820 0.522 0.000 1.940 223 A HA -0.239 4.413 4.320 0.554 0.000 0.219 223 A C 1.971 179.826 177.584 0.453 0.000 1.176 223 A CA 1.884 54.229 52.037 0.513 0.000 0.631 223 A CB -1.183 18.138 19.000 0.534 0.000 0.814 223 A HN 0.375 nan 8.150 nan 0.000 0.446 224 L N 0.172 121.673 121.223 0.463 0.000 2.042 224 L HA -0.060 4.613 4.340 0.554 0.000 0.210 224 L C 2.406 179.426 176.870 0.250 0.000 1.076 224 L CA 2.361 57.442 54.840 0.403 0.000 0.749 224 L CB -1.126 41.265 42.059 0.553 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 G N -1.153 107.733 108.800 0.144 0.000 2.442 225 G HA2 -0.219 4.073 3.960 0.554 0.000 0.219 225 G HA3 -0.219 4.073 3.960 0.554 0.000 0.219 225 G C 1.523 176.367 174.900 -0.094 0.000 1.141 225 G CA 1.144 46.218 45.100 -0.043 0.000 0.763 225 G HN 0.358 nan 8.290 nan 0.000 0.554 226 V N 0.510 120.329 119.914 -0.158 0.000 2.358 226 V HA -0.113 4.339 4.120 0.554 0.000 0.246 226 V C 2.646 178.686 176.094 -0.090 0.000 1.047 226 V CA 1.596 63.725 62.300 -0.284 0.000 1.035 226 V CB -0.412 31.055 31.823 -0.594 0.000 0.658 226 V HN 0.354 nan 8.190 nan 0.000 0.452 227 L N -0.109 121.233 121.223 0.198 0.000 2.005 227 L HA -0.092 4.580 4.340 0.554 0.000 0.207 227 L C 2.208 179.189 176.870 0.185 0.000 1.072 227 L CA 1.838 56.876 54.840 0.330 0.000 0.744 227 L CB -0.432 41.844 42.059 0.363 0.000 0.895 227 L HN 0.183 nan 8.230 nan 0.000 0.433 228 I N -1.486 119.163 120.570 0.133 0.000 2.151 228 I HA -0.375 4.127 4.170 0.554 0.000 0.243 228 I C 2.414 178.513 176.117 -0.031 0.000 1.080 228 I CA 1.835 63.151 61.300 0.027 0.000 1.339 228 I CB -0.549 37.395 38.000 -0.094 0.000 1.039 228 I HN 0.363 nan 8.210 nan 0.000 0.409 229 Y N 1.627 121.856 120.300 -0.119 0.000 2.097 229 Y HA -0.342 4.539 4.550 0.551 0.000 0.282 229 Y C 2.617 178.508 175.900 -0.015 0.000 1.152 229 Y CA 2.256 60.342 58.100 -0.023 0.000 1.136 229 Y CB -0.451 37.997 38.460 -0.020 0.000 0.975 229 Y HN 0.212 nan 8.280 nan 0.000 0.498 230 E N -0.498 119.861 120.200 0.265 0.000 2.077 230 E HA -0.241 4.441 4.350 0.554 0.000 0.193 230 E C 2.188 178.777 176.600 -0.018 0.000 0.989 230 E CA 1.641 58.122 56.400 0.135 0.000 0.800 230 E CB -0.234 29.546 29.700 0.133 0.000 0.746 230 E HN 0.555 nan 8.360 nan 0.000 0.452 231 M N -0.062 119.526 119.600 -0.020 0.000 2.132 231 M HA -0.107 4.705 4.480 0.554 0.000 0.263 231 M C 2.360 178.592 176.300 -0.113 0.000 1.065 231 M CA 1.509 56.730 55.300 -0.132 0.000 1.122 231 M CB -0.034 32.626 32.600 0.100 0.000 1.365 231 M HN 0.225 nan 8.290 nan 0.000 0.411 232 A N -0.465 122.312 122.820 -0.073 0.000 2.021 232 A HA 0.232 4.884 4.320 0.554 0.000 0.216 232 A C 2.158 179.854 177.584 0.188 0.000 1.163 232 A CA 1.376 53.362 52.037 -0.086 0.000 0.676 232 A CB -0.413 18.245 19.000 -0.571 0.000 0.818 232 A HN 0.467 nan 8.150 nan 0.000 0.453 233 A N -2.343 120.529 122.820 0.086 0.000 2.014 233 A HA 0.444 5.096 4.320 0.554 0.000 0.210 233 A C 1.898 179.301 177.584 -0.302 0.000 1.188 233 A CA 1.308 53.238 52.037 -0.178 0.000 0.731 233 A CB -0.348 18.146 19.000 -0.842 0.000 0.858 233 A HN 1.703 nan 8.150 nan 0.000 0.464 234 G N -2.256 106.400 108.800 -0.241 0.000 2.213 234 G HA2 -0.233 4.059 3.960 0.554 0.000 0.236 234 G HA3 -0.233 4.059 3.960 0.554 0.000 0.236 234 G C 0.111 174.973 174.900 -0.063 0.000 0.991 234 G CA 0.577 45.580 45.100 -0.161 0.000 0.629 234 G HN 1.493 nan 8.290 nan 0.000 0.517 235 Y N -1.027 119.284 120.300 0.017 0.000 2.588 235 Y HA 0.855 5.739 4.550 0.556 0.000 0.343 235 Y C -2.830 173.157 175.900 0.144 0.000 1.065 235 Y CA -2.923 55.167 58.100 -0.016 0.000 1.038 235 Y CB 0.925 39.316 38.460 -0.116 0.000 1.297 235 Y HN 0.083 nan 8.280 nan 0.000 0.467 236 P HA 0.231 nan 4.420 nan 0.000 0.278 236 P C -2.327 174.856 177.300 -0.194 0.000 1.258 236 P CA -1.962 61.153 63.100 0.025 0.000 0.811 236 P CB 1.477 33.199 31.700 0.036 0.000 1.063 237 P HA 0.024 nan 4.420 nan 0.000 0.226 237 P C -0.422 176.141 177.300 -1.228 0.000 1.153 237 P CA 1.218 63.362 63.100 -1.593 0.000 0.777 237 P CB -0.010 30.380 31.700 -2.184 0.000 0.794 238 F N 1.114 120.972 119.950 -0.154 0.000 2.716 238 F HA 0.420 5.278 4.527 0.552 0.000 0.354 238 F C -0.181 175.638 175.800 0.031 0.000 1.168 238 F CA -1.390 56.545 58.000 -0.108 0.000 1.045 238 F CB 0.739 39.701 39.000 -0.062 0.000 1.311 238 F HN -0.227 nan 8.300 nan 0.000 0.477 239 F N 0.744 120.725 119.950 0.052 0.000 2.613 239 F HA 1.033 5.893 4.527 0.554 0.000 0.314 239 F C -0.811 174.989 175.800 0.001 0.000 1.075 239 F CA -1.537 56.482 58.000 0.032 0.000 0.945 239 F CB 1.667 40.681 39.000 0.024 0.000 1.310 239 F HN 0.622 nan 8.300 nan 0.000 0.467 240 A N 1.423 124.314 122.820 0.119 0.000 2.540 240 A HA 0.441 5.093 4.320 0.554 0.000 0.291 240 A C -0.576 177.061 177.584 0.089 0.000 1.083 240 A CA -0.580 51.477 52.037 0.033 0.000 0.650 240 A CB 0.703 19.654 19.000 -0.081 0.000 1.292 240 A HN 0.730 nan 8.150 nan 0.000 0.435 241 D N 0.171 120.601 120.400 0.049 0.000 2.224 241 D HA 0.024 4.996 4.640 0.554 0.000 0.205 241 D C -0.094 176.210 176.300 0.006 0.000 0.965 241 D CA 1.352 55.378 54.000 0.042 0.000 0.852 241 D CB 0.360 41.178 40.800 0.030 0.000 0.947 241 D HN 0.372 nan 8.370 nan 0.000 0.494 242 Q N -0.470 119.311 119.800 -0.032 0.000 2.353 242 Q HA 0.244 4.917 4.340 0.554 0.000 0.268 242 Q C -1.840 174.065 176.000 -0.159 0.000 1.045 242 Q CA -1.915 53.847 55.803 -0.069 0.000 0.811 242 Q CB 2.155 30.857 28.738 -0.061 0.000 1.305 242 Q HN -0.150 nan 8.270 nan 0.000 0.447 243 P HA -0.215 nan 4.420 nan 0.000 0.216 243 P C 1.442 178.188 177.300 -0.923 0.000 1.154 243 P CA 1.282 64.068 63.100 -0.523 0.000 0.865 243 P CB 0.195 31.680 31.700 -0.358 0.000 0.789 244 I N -1.014 119.264 120.570 -0.488 0.000 2.264 244 I HA -0.259 4.243 4.170 0.554 0.000 0.248 244 I C 2.484 178.474 176.117 -0.212 0.000 1.111 244 I CA 1.494 62.632 61.300 -0.270 0.000 1.382 244 I CB -1.981 35.989 38.000 -0.050 0.000 1.060 244 I HN 0.182 nan 8.210 nan 0.000 0.418 245 Q N -0.104 119.581 119.800 -0.190 0.000 2.170 245 Q HA -0.144 4.528 4.340 0.554 0.000 0.203 245 Q C 2.367 178.282 176.000 -0.142 0.000 0.976 245 Q CA 1.622 57.347 55.803 -0.129 0.000 0.858 245 Q CB -0.244 28.433 28.738 -0.101 0.000 0.907 245 Q HN 0.608 nan 8.270 nan 0.000 0.433 246 I N -0.233 120.202 120.570 -0.225 0.000 2.252 246 I HA -0.253 4.249 4.170 0.554 0.000 0.245 246 I C 1.738 177.807 176.117 -0.081 0.000 1.102 246 I CA 1.003 62.213 61.300 -0.150 0.000 1.385 246 I CB -0.300 37.600 38.000 -0.167 0.000 1.064 246 I HN 0.170 nan 8.210 nan 0.000 0.414 247 Y N 1.314 121.574 120.300 -0.068 0.000 2.181 247 Y HA -0.191 4.691 4.550 0.552 0.000 0.288 247 Y C 2.518 178.337 175.900 -0.136 0.000 1.146 247 Y CA 0.661 58.692 58.100 -0.115 0.000 1.164 247 Y CB -1.135 37.271 38.460 -0.091 0.000 0.982 247 Y HN 0.221 nan 8.280 nan 0.000 0.515 248 E N 0.365 120.588 120.200 0.038 0.000 2.058 248 E HA -0.217 4.465 4.350 0.554 0.000 0.194 248 E C 2.148 178.714 176.600 -0.058 0.000 0.997 248 E CA 1.522 57.912 56.400 -0.016 0.000 0.801 248 E CB -0.155 29.530 29.700 -0.025 0.000 0.746 248 E HN 0.413 nan 8.360 nan 0.000 0.450 249 K N 0.318 120.679 120.400 -0.065 0.000 2.063 249 K HA -0.164 4.488 4.320 0.554 0.000 0.208 249 K C 2.183 178.631 176.600 -0.254 0.000 1.048 249 K CA 1.174 57.426 56.287 -0.058 0.000 0.928 249 K CB -0.192 32.344 32.500 0.059 0.000 0.713 249 K HN 0.140 nan 8.250 nan 0.000 0.442 250 I N 0.866 121.151 120.570 -0.476 0.000 2.226 250 I HA -0.258 4.244 4.170 0.554 0.000 0.245 250 I C 2.350 178.223 176.117 -0.407 0.000 1.100 250 I CA 1.037 61.858 61.300 -0.799 0.000 1.374 250 I CB -0.372 37.303 38.000 -0.541 0.000 1.057 250 I HN 0.019 nan 8.210 nan 0.000 0.413 251 V N -1.457 118.310 119.914 -0.246 0.000 2.427 251 V HA -0.204 4.248 4.120 0.554 0.000 0.248 251 V C 2.560 178.586 176.094 -0.114 0.000 1.051 251 V CA 1.910 64.102 62.300 -0.180 0.000 1.048 251 V CB -1.231 30.515 31.823 -0.128 0.000 0.666 251 V HN 0.542 nan 8.190 nan 0.000 0.456 252 S N 1.387 117.034 115.700 -0.088 0.000 2.368 252 S HA 0.092 4.894 4.470 0.554 0.000 0.225 252 S C 2.009 176.610 174.600 0.002 0.000 1.030 252 S CA 1.728 59.907 58.200 -0.036 0.000 0.999 252 S CB -0.978 62.209 63.200 -0.022 0.000 0.844 252 S HN 2.099 nan 8.310 nan 0.000 0.459 253 G N 1.094 109.895 108.800 0.002 0.000 2.160 253 G HA2 -0.269 4.024 3.960 0.554 0.000 0.251 253 G HA3 -0.269 4.024 3.960 0.554 0.000 0.251 253 G C -0.123 174.896 174.900 0.198 0.000 1.008 253 G CA 0.370 45.553 45.100 0.138 0.000 0.724 253 G HN 0.649 nan 8.290 nan 0.000 0.514 254 K N 0.508 120.999 120.400 0.152 0.000 2.338 254 K HA 0.433 5.086 4.320 0.554 0.000 0.290 254 K C 0.315 176.961 176.600 0.077 0.000 1.069 254 K CA -0.313 56.022 56.287 0.080 0.000 0.941 254 K CB 1.367 33.883 32.500 0.027 0.000 1.023 254 K HN 0.104 nan 8.250 nan 0.000 0.477 255 V N 4.560 124.433 119.914 -0.068 0.000 2.472 255 V HA 0.358 4.810 4.120 0.554 0.000 0.290 255 V C 0.174 175.949 176.094 -0.531 0.000 1.037 255 V CA -0.917 61.172 62.300 -0.351 0.000 0.908 255 V CB 1.396 32.940 31.823 -0.464 0.000 0.985 255 V HN 0.694 nan 8.190 nan 0.000 0.454 256 R N 3.475 123.677 120.500 -0.496 0.000 2.514 256 R HA 0.661 5.333 4.340 0.554 0.000 0.301 256 R C -1.547 174.445 176.300 -0.513 0.000 0.962 256 R CA -0.465 55.361 56.100 -0.455 0.000 0.882 256 R CB 1.615 31.788 30.300 -0.211 0.000 1.143 256 R HN 0.491 nan 8.270 nan 0.000 0.452 257 F N 1.564 121.420 119.950 -0.158 0.000 2.458 257 F HA 0.406 5.265 4.527 0.553 0.000 0.330 257 F C -1.665 173.791 175.800 -0.574 0.000 1.082 257 F CA -2.955 54.768 58.000 -0.461 0.000 0.995 257 F CB 0.508 39.283 39.000 -0.375 0.000 1.170 257 F HN 0.266 nan 8.300 nan 0.000 0.478 258 P HA 0.010 nan 4.420 nan 0.000 0.265 258 P C 0.714 177.717 177.300 -0.495 0.000 1.187 258 P CA 0.194 62.868 63.100 -0.711 0.000 0.766 258 P CB 0.605 31.535 31.700 -1.283 0.000 0.820 259 S N 1.910 117.471 115.700 -0.232 0.000 2.419 259 S HA -0.263 4.539 4.470 0.554 0.000 0.235 259 S C 1.593 176.171 174.600 -0.038 0.000 1.019 259 S CA 1.641 59.787 58.200 -0.091 0.000 0.982 259 S CB -1.320 61.870 63.200 -0.017 0.000 0.789 259 S HN 0.722 nan 8.310 nan 0.000 0.490 260 H N -0.717 118.356 119.070 0.006 0.000 2.529 260 H HA 0.327 5.215 4.556 0.553 0.000 0.277 260 H C 0.077 175.510 175.328 0.174 0.000 0.999 260 H CA -0.153 55.939 56.048 0.073 0.000 1.256 260 H CB -0.702 29.105 29.762 0.074 0.000 1.402 260 H HN 0.305 nan 8.280 nan 0.000 0.566 261 F N 3.029 122.787 119.950 -0.319 0.000 2.578 261 F HA 0.094 4.954 4.527 0.557 0.000 0.376 261 F C 1.123 176.828 175.800 -0.157 0.000 1.085 261 F CA -0.609 57.239 58.000 -0.254 0.000 1.260 261 F CB 0.200 38.940 39.000 -0.434 0.000 1.095 261 F HN 0.330 nan 8.300 nan 0.000 0.573 262 S N 1.209 116.932 115.700 0.038 0.000 2.589 262 S HA 0.126 4.928 4.470 0.554 0.000 0.265 262 S C 1.224 175.796 174.600 -0.046 0.000 1.342 262 S CA -0.150 58.064 58.200 0.023 0.000 1.005 262 S CB 0.977 64.219 63.200 0.069 0.000 0.909 262 S HN 0.667 nan 8.310 nan 0.000 0.555 263 S N 0.514 116.202 115.700 -0.021 0.000 2.406 263 S HA -0.114 4.688 4.470 0.554 0.000 0.228 263 S C 1.097 175.666 174.600 -0.051 0.000 1.020 263 S CA 0.935 59.106 58.200 -0.048 0.000 0.965 263 S CB -0.795 62.398 63.200 -0.012 0.000 0.798 263 S HN 0.747 nan 8.310 nan 0.000 0.488 264 D N 1.895 122.311 120.400 0.027 0.000 2.106 264 D HA -0.088 4.884 4.640 0.554 0.000 0.191 264 D C 1.915 178.172 176.300 -0.072 0.000 0.997 264 D CA 1.210 55.282 54.000 0.121 0.000 0.834 264 D CB -0.663 40.298 40.800 0.269 0.000 0.956 264 D HN 0.372 nan 8.370 nan 0.000 0.448 265 L N 1.311 122.348 121.223 -0.311 0.000 2.042 265 L HA -0.186 4.487 4.340 0.554 0.000 0.210 265 L C 1.905 178.325 176.870 -0.751 0.000 1.076 265 L CA 1.841 56.111 54.840 -0.950 0.000 0.749 265 L CB -0.394 41.042 42.059 -1.039 0.000 0.893 265 L HN -0.093 nan 8.230 nan 0.000 0.432 266 K N -0.665 119.381 120.400 -0.591 0.000 2.057 266 K HA -0.230 4.422 4.320 0.554 0.000 0.207 266 K C 1.900 178.190 176.600 -0.517 0.000 1.049 266 K CA 1.764 57.560 56.287 -0.817 0.000 0.931 266 K CB -0.327 31.767 32.500 -0.676 0.000 0.714 266 K HN 0.479 nan 8.250 nan 0.000 0.440 267 D N 0.956 121.192 120.400 -0.274 0.000 2.144 267 D HA -0.140 4.833 4.640 0.554 0.000 0.200 267 D C 1.840 178.017 176.300 -0.205 0.000 0.978 267 D CA 0.575 54.503 54.000 -0.120 0.000 0.833 267 D CB 0.099 40.928 40.800 0.049 0.000 0.961 267 D HN 0.042 nan 8.370 nan 0.000 0.470 268 L N 0.094 121.073 121.223 -0.406 0.000 2.046 268 L HA -0.116 4.556 4.340 0.554 0.000 0.208 268 L C 2.140 178.728 176.870 -0.471 0.000 1.077 268 L CA 1.080 55.505 54.840 -0.691 0.000 0.747 268 L CB -0.220 41.333 42.059 -0.843 0.000 0.896 268 L HN 0.254 nan 8.230 nan 0.000 0.432 269 L N -0.839 120.138 121.223 -0.410 0.000 2.156 269 L HA -0.178 4.494 4.340 0.554 0.000 0.208 269 L C 2.645 179.464 176.870 -0.086 0.000 1.095 269 L CA 0.741 55.448 54.840 -0.221 0.000 0.770 269 L CB -0.402 41.581 42.059 -0.127 0.000 0.914 269 L HN 0.224 nan 8.230 nan 0.000 0.439 270 R N 0.400 120.859 120.500 -0.069 0.000 2.115 270 R HA -0.106 4.566 4.340 0.554 0.000 0.230 270 R C 1.901 178.163 176.300 -0.062 0.000 1.111 270 R CA 1.466 57.585 56.100 0.032 0.000 0.976 270 R CB -0.035 30.296 30.300 0.051 0.000 0.870 270 R HN 0.415 nan 8.270 nan 0.000 0.445 271 N N -0.665 117.895 118.700 -0.234 0.000 2.250 271 N HA -0.026 5.047 4.740 0.554 0.000 0.181 271 N C 1.345 176.763 175.510 -0.153 0.000 1.017 271 N CA 0.696 53.535 53.050 -0.350 0.000 0.866 271 N CB 0.125 37.923 38.487 -1.148 0.000 0.985 271 N HN 0.101 nan 8.380 nan 0.000 0.429 272 L N 0.241 121.380 121.223 -0.140 0.000 2.072 272 L HA 0.016 4.688 4.340 0.554 0.000 0.205 272 L C 0.519 177.366 176.870 -0.039 0.000 1.079 272 L CA 0.764 55.612 54.840 0.014 0.000 0.752 272 L CB -0.121 41.943 42.059 0.008 0.000 0.906 272 L HN 0.166 nan 8.230 nan 0.000 0.436 273 L N 0.721 121.802 121.223 -0.237 0.000 2.796 273 L HA 0.167 4.839 4.340 0.554 0.000 0.235 273 L C -0.099 176.804 176.870 0.055 0.000 1.344 273 L CA -0.261 54.187 54.840 -0.653 0.000 1.245 273 L CB -0.177 41.509 42.059 -0.620 0.000 1.556 273 L HN 0.117 nan 8.230 nan 0.000 0.423 274 Q N -0.045 119.977 119.800 0.371 0.000 2.372 274 Q HA 0.219 4.892 4.340 0.554 0.000 0.259 274 Q C 0.503 176.793 176.000 0.483 0.000 0.993 274 Q CA -0.204 55.817 55.803 0.364 0.000 0.854 274 Q CB 1.875 30.752 28.738 0.232 0.000 1.231 274 Q HN 0.199 nan 8.270 nan 0.000 0.462 275 V N 2.511 122.644 119.914 0.365 0.000 2.626 275 V HA -0.106 4.347 4.120 0.554 0.000 0.252 275 V C 0.623 176.762 176.094 0.076 0.000 1.067 275 V CA 1.573 63.950 62.300 0.128 0.000 1.081 275 V CB -0.336 31.518 31.823 0.053 0.000 0.686 275 V HN 0.774 nan 8.190 nan 0.000 0.468 276 D N 0.175 120.643 120.400 0.112 0.000 2.352 276 D HA 0.120 5.092 4.640 0.554 0.000 0.245 276 D C 0.969 177.332 176.300 0.105 0.000 1.224 276 D CA 0.093 54.145 54.000 0.086 0.000 0.879 276 D CB 1.074 41.925 40.800 0.085 0.000 1.057 276 D HN 0.149 nan 8.370 nan 0.000 0.491 277 L N 2.873 124.143 121.223 0.079 0.000 2.191 277 L HA -0.169 4.503 4.340 0.554 0.000 0.212 277 L C 2.549 179.473 176.870 0.091 0.000 1.103 277 L CA 1.581 56.476 54.840 0.091 0.000 0.769 277 L CB -0.406 41.688 42.059 0.058 0.000 0.908 277 L HN 0.525 nan 8.230 nan 0.000 0.438 278 T N -3.943 110.656 114.554 0.075 0.000 3.035 278 T HA -0.126 4.556 4.350 0.554 0.000 0.268 278 T C 1.773 176.528 174.700 0.091 0.000 1.109 278 T CA 0.902 63.043 62.100 0.069 0.000 1.119 278 T CB 0.009 68.908 68.868 0.052 0.000 0.900 278 T HN 0.173 nan 8.240 nan 0.000 0.503 279 K N -0.009 120.463 120.400 0.118 0.000 2.354 279 K HA 0.301 4.953 4.320 0.554 0.000 0.194 279 K C 1.048 177.783 176.600 0.226 0.000 1.045 279 K CA -0.300 56.080 56.287 0.155 0.000 1.026 279 K CB 0.376 32.958 32.500 0.136 0.000 0.866 279 K HN 0.214 nan 8.250 nan 0.000 0.530 280 R N 1.097 121.729 120.500 0.221 0.000 2.401 280 R HA 0.042 4.715 4.340 0.554 0.000 0.299 280 R C -0.765 175.736 176.300 0.334 0.000 1.064 280 R CA -0.294 55.973 56.100 0.279 0.000 1.000 280 R CB 0.195 30.667 30.300 0.286 0.000 0.973 280 R HN -0.176 nan 8.270 nan 0.000 0.438 281 F N 2.634 122.614 119.950 0.050 0.000 2.553 281 F HA 0.159 5.017 4.527 0.551 0.000 0.356 281 F C 1.788 177.454 175.800 -0.224 0.000 1.142 281 F CA 1.302 59.267 58.000 -0.057 0.000 1.322 281 F CB 0.945 39.921 39.000 -0.041 0.000 1.126 281 F HN 0.879 nan 8.300 nan 0.000 0.599 282 G N 2.375 110.948 108.800 -0.377 0.000 2.336 282 G HA2 -0.380 3.913 3.960 0.554 0.000 0.233 282 G HA3 -0.380 3.913 3.960 0.554 0.000 0.233 282 G C 1.039 175.775 174.900 -0.274 0.000 1.053 282 G CA 0.430 45.007 45.100 -0.873 0.000 0.625 282 G HN 0.619 nan 8.290 nan 0.000 0.511 283 N N 0.587 119.261 118.700 -0.043 0.000 2.268 283 N HA 0.421 5.493 4.740 0.554 0.000 0.204 283 N C 0.887 176.405 175.510 0.013 0.000 1.124 283 N CA 0.099 53.185 53.050 0.060 0.000 0.838 283 N CB -0.055 38.511 38.487 0.133 0.000 0.994 283 N HN 0.605 nan 8.380 nan 0.000 0.489 284 L N -0.736 120.458 121.223 -0.048 0.000 2.491 284 L HA 0.414 5.086 4.340 0.554 0.000 0.264 284 L C 1.666 178.499 176.870 -0.062 0.000 1.053 284 L CA -0.874 53.936 54.840 -0.049 0.000 0.858 284 L CB 0.299 42.311 42.059 -0.080 0.000 1.519 284 L HN -0.160 nan 8.230 nan 0.000 0.508 285 K N 0.687 121.053 120.400 -0.056 0.000 2.074 285 K HA -0.170 4.482 4.320 0.554 0.000 0.209 285 K C 1.182 177.739 176.600 -0.072 0.000 1.048 285 K CA 2.142 58.399 56.287 -0.051 0.000 0.926 285 K CB -0.136 32.340 32.500 -0.039 0.000 0.713 285 K HN 0.520 nan 8.250 nan 0.000 0.444 286 N N 0.048 118.682 118.700 -0.110 0.000 2.383 286 N HA 0.165 5.237 4.740 0.554 0.000 0.192 286 N C 0.575 175.989 175.510 -0.160 0.000 1.141 286 N CA 0.629 53.601 53.050 -0.130 0.000 0.851 286 N CB 0.716 39.111 38.487 -0.154 0.000 0.976 286 N HN 0.476 nan 8.380 nan 0.000 0.465 287 G N 0.732 109.440 108.800 -0.154 0.000 2.698 287 G HA2 -0.415 3.878 3.960 0.554 0.000 0.337 287 G HA3 -0.415 3.878 3.960 0.554 0.000 0.337 287 G C 1.072 175.802 174.900 -0.282 0.000 1.286 287 G CA 0.706 45.710 45.100 -0.161 0.000 1.000 287 G HN 0.261 nan 8.290 nan 0.000 0.547 288 V N 1.700 121.471 119.914 -0.239 0.000 2.809 288 V HA -0.052 4.400 4.120 0.554 0.000 0.256 288 V C 2.418 178.300 176.094 -0.352 0.000 1.080 288 V CA 2.742 64.835 62.300 -0.346 0.000 1.102 288 V CB -0.777 30.943 31.823 -0.172 0.000 0.705 288 V HN 0.643 nan 8.190 nan 0.000 0.475 289 N N 0.087 118.621 118.700 -0.277 0.000 2.309 289 N HA -0.163 4.910 4.740 0.554 0.000 0.182 289 N C 1.289 176.662 175.510 -0.227 0.000 1.018 289 N CA 1.298 54.200 53.050 -0.247 0.000 0.876 289 N CB -0.186 38.195 38.487 -0.177 0.000 0.972 289 N HN 0.455 nan 8.380 nan 0.000 0.434 290 D N 0.882 121.085 120.400 -0.328 0.000 2.190 290 D HA -0.121 4.851 4.640 0.554 0.000 0.200 290 D C 1.710 177.876 176.300 -0.224 0.000 0.992 290 D CA 0.883 54.594 54.000 -0.481 0.000 0.854 290 D CB -0.043 40.161 40.800 -0.994 0.000 0.936 290 D HN 0.365 nan 8.370 nan 0.000 0.462 291 I N 0.071 120.558 120.570 -0.138 0.000 2.400 291 I HA -0.131 4.371 4.170 0.554 0.000 0.248 291 I C 2.141 178.383 176.117 0.207 0.000 1.109 291 I CA 0.711 62.103 61.300 0.153 0.000 1.425 291 I CB 0.098 38.069 38.000 -0.048 0.000 1.094 291 I HN -0.134 nan 8.210 nan 0.000 0.425 292 K N 0.775 121.104 120.400 -0.120 0.000 2.025 292 K HA -0.074 4.578 4.320 0.554 0.000 0.207 292 K C 1.503 178.306 176.600 0.338 0.000 1.049 292 K CA 1.248 57.447 56.287 -0.146 0.000 0.933 292 K CB -0.145 31.834 32.500 -0.868 0.000 0.714 292 K HN 0.245 nan 8.250 nan 0.000 0.438 293 N N 0.479 119.292 118.700 0.187 0.000 2.521 293 N HA -0.103 4.970 4.740 0.554 0.000 0.188 293 N C 0.235 175.923 175.510 0.297 0.000 1.146 293 N CA 0.381 53.564 53.050 0.220 0.000 0.893 293 N CB -0.224 38.318 38.487 0.091 0.000 0.975 293 N HN 0.251 nan 8.380 nan 0.000 0.451 294 H N 1.616 120.895 119.070 0.348 0.000 2.897 294 H HA -0.015 4.874 4.556 0.555 0.000 0.347 294 H C 1.045 176.585 175.328 0.352 0.000 1.068 294 H CA 0.584 56.868 56.048 0.394 0.000 1.426 294 H CB 1.187 31.268 29.762 0.533 0.000 1.410 294 H HN -0.182 nan 8.280 nan 0.000 0.597 295 K N 3.605 124.082 120.400 0.128 0.000 2.089 295 K HA -0.228 4.425 4.320 0.554 0.000 0.210 295 K C 1.859 178.649 176.600 0.318 0.000 1.048 295 K CA 1.671 58.061 56.287 0.172 0.000 0.926 295 K CB -0.767 31.742 32.500 0.016 0.000 0.714 295 K HN 0.797 nan 8.250 nan 0.000 0.448 296 W N -0.193 121.318 121.300 0.351 0.000 2.374 296 W HA -0.025 4.963 4.660 0.547 0.000 0.288 296 W C 1.224 177.658 176.519 -0.141 0.000 1.218 296 W CA 1.024 58.364 57.345 -0.008 0.000 1.245 296 W CB -0.195 29.133 29.460 -0.219 0.000 1.126 296 W HN 0.207 nan 8.180 nan 0.000 0.545 297 F N 0.266 120.347 119.950 0.219 0.000 2.731 297 F HA 0.235 5.093 4.527 0.551 0.000 0.304 297 F C 2.142 177.921 175.800 -0.033 0.000 1.133 297 F CA 0.520 58.533 58.000 0.020 0.000 1.380 297 F CB -1.030 38.168 39.000 0.329 0.000 1.079 297 F HN -0.056 nan 8.300 nan 0.000 0.550 298 A N 0.029 122.922 122.820 0.122 0.000 1.940 298 A HA -0.233 4.419 4.320 0.554 0.000 0.219 298 A C 2.307 179.879 177.584 -0.019 0.000 1.176 298 A CA 2.288 54.367 52.037 0.071 0.000 0.631 298 A CB -1.259 17.769 19.000 0.046 0.000 0.814 298 A HN 0.385 nan 8.150 nan 0.000 0.446 299 T N -3.017 111.476 114.554 -0.102 0.000 3.160 299 T HA 0.077 4.759 4.350 0.554 0.000 0.257 299 T C 0.617 175.214 174.700 -0.172 0.000 1.147 299 T CA 0.952 62.971 62.100 -0.136 0.000 1.064 299 T CB -0.612 68.148 68.868 -0.181 0.000 0.949 299 T HN 0.235 nan 8.240 nan 0.000 0.526 300 T N 3.272 117.695 114.554 -0.219 0.000 2.771 300 T HA 0.306 4.988 4.350 0.554 0.000 0.291 300 T C -0.612 173.815 174.700 -0.455 0.000 0.954 300 T CA -0.520 61.334 62.100 -0.410 0.000 1.045 300 T CB 1.164 69.641 68.868 -0.651 0.000 0.917 300 T HN 0.181 nan 8.240 nan 0.000 0.484 301 D N 2.261 122.470 120.400 -0.318 0.000 2.467 301 D HA 0.209 5.181 4.640 0.554 0.000 0.220 301 D C 0.360 176.600 176.300 -0.099 0.000 1.103 301 D CA -0.849 53.061 54.000 -0.150 0.000 0.886 301 D CB 0.253 41.023 40.800 -0.051 0.000 1.025 301 D HN 0.585 nan 8.370 nan 0.000 0.514 302 W N 3.361 124.688 121.300 0.044 0.000 2.342 302 W HA -0.164 4.818 4.660 0.536 0.000 0.297 302 W C 2.009 178.581 176.519 0.087 0.000 1.213 302 W CA 0.106 57.481 57.345 0.050 0.000 1.251 302 W CB -0.127 29.340 29.460 0.012 0.000 1.136 302 W HN 0.439 nan 8.180 nan 0.000 0.526 303 I N 0.084 120.806 120.570 0.253 0.000 2.252 303 I HA -0.217 4.286 4.170 0.554 0.000 0.245 303 I C 2.503 178.730 176.117 0.183 0.000 1.102 303 I CA 1.590 63.001 61.300 0.185 0.000 1.385 303 I CB -1.796 36.269 38.000 0.109 0.000 1.064 303 I HN -0.013 nan 8.210 nan 0.000 0.414 304 A N 1.180 124.077 122.820 0.128 0.000 1.972 304 A HA -0.149 4.503 4.320 0.554 0.000 0.219 304 A C 2.234 179.904 177.584 0.143 0.000 1.169 304 A CA 1.122 53.221 52.037 0.103 0.000 0.635 304 A CB -0.463 18.576 19.000 0.065 0.000 0.810 304 A HN 0.265 nan 8.150 nan 0.000 0.446 305 I N -1.588 119.090 120.570 0.179 0.000 2.163 305 I HA -0.212 4.290 4.170 0.554 0.000 0.240 305 I C 2.403 178.724 176.117 0.339 0.000 1.081 305 I CA 1.634 63.085 61.300 0.252 0.000 1.353 305 I CB -1.530 36.568 38.000 0.164 0.000 1.054 305 I HN 0.587 nan 8.210 nan 0.000 0.407 306 Y N 2.202 122.634 120.300 0.220 0.000 2.193 306 Y HA -0.275 4.615 4.550 0.566 0.000 0.285 306 Y C 2.463 178.275 175.900 -0.148 0.000 1.166 306 Y CA 1.863 59.995 58.100 0.054 0.000 1.181 306 Y CB -0.331 38.089 38.460 -0.067 0.000 0.976 306 Y HN 0.287 nan 8.280 nan 0.000 0.520 307 Q N 0.036 119.738 119.800 -0.163 0.000 2.403 307 Q HA 0.090 4.762 4.340 0.554 0.000 0.203 307 Q C 0.134 175.975 176.000 -0.266 0.000 0.932 307 Q CA 0.394 56.044 55.803 -0.255 0.000 0.945 307 Q CB 0.206 28.920 28.738 -0.040 0.000 1.045 307 Q HN 0.457 nan 8.270 nan 0.000 0.511 308 R N -0.911 119.421 120.500 -0.280 0.000 3.878 308 R HA -0.234 4.438 4.340 0.554 0.000 0.330 308 R C 0.583 176.839 176.300 -0.074 0.000 1.186 308 R CA 0.915 56.725 56.100 -0.483 0.000 0.885 308 R CB -1.617 28.269 30.300 -0.691 0.000 1.377 308 R HN 0.157 nan 8.270 nan 0.000 0.523 309 K N 0.582 121.001 120.400 0.032 0.000 2.314 309 K HA 0.105 4.757 4.320 0.554 0.000 0.198 309 K C 0.661 177.332 176.600 0.119 0.000 1.045 309 K CA 0.546 56.870 56.287 0.061 0.000 0.988 309 K CB 0.530 33.049 32.500 0.031 0.000 0.783 309 K HN -0.030 nan 8.250 nan 0.000 0.484 310 V N 2.973 123.014 119.914 0.213 0.000 2.655 310 V HA 0.037 4.490 4.120 0.554 0.000 0.300 310 V C 0.473 176.654 176.094 0.146 0.000 1.044 310 V CA -0.019 62.388 62.300 0.178 0.000 1.095 310 V CB 0.630 32.588 31.823 0.225 0.000 0.952 310 V HN 0.342 nan 8.190 nan 0.000 0.485 311 E N 3.521 123.700 120.200 -0.034 0.000 2.290 311 E HA 0.574 5.256 4.350 0.554 0.000 0.277 311 E C 0.364 176.723 176.600 -0.400 0.000 1.035 311 E CA -0.013 56.304 56.400 -0.138 0.000 0.873 311 E CB 0.828 30.440 29.700 -0.147 0.000 1.029 311 E HN 1.293 nan 8.360 nan 0.000 0.419 312 A N 3.884 126.401 122.820 -0.506 0.000 2.407 312 A HA 0.506 5.159 4.320 0.554 0.000 0.248 312 A C -1.164 175.954 177.584 -0.777 0.000 1.082 312 A CA -0.542 50.883 52.037 -1.020 0.000 0.785 312 A CB 0.331 18.901 19.000 -0.717 0.000 1.020 312 A HN 0.632 nan 8.150 nan 0.000 0.489 313 P HA 0.151 nan 4.420 nan 0.000 0.249 313 P C -0.495 176.505 177.300 -0.500 0.000 1.229 313 P CA 0.652 63.334 63.100 -0.698 0.000 0.788 313 P CB -0.038 31.131 31.700 -0.884 0.000 1.072 314 F N 0.584 120.150 119.950 -0.639 0.000 2.722 314 F HA 0.440 5.292 4.527 0.542 0.000 0.336 314 F C -1.718 173.916 175.800 -0.276 0.000 1.216 314 F CA -1.104 56.646 58.000 -0.417 0.000 1.065 314 F CB 0.985 39.741 39.000 -0.407 0.000 1.325 314 F HN -0.412 nan 8.300 nan 0.000 0.524 315 I N 8.152 128.295 120.570 -0.710 0.000 2.378 315 I HA 0.452 4.954 4.170 0.554 0.000 0.291 315 I C -2.047 173.597 176.117 -0.788 0.000 0.992 315 I CA -1.950 59.030 61.300 -0.532 0.000 1.154 315 I CB 1.496 39.309 38.000 -0.311 0.000 1.315 315 I HN 0.369 nan 8.210 nan 0.000 0.448 316 P HA 0.254 nan 4.420 nan 0.000 0.275 316 P C -0.550 176.614 177.300 -0.227 0.000 1.228 316 P CA -0.629 62.224 63.100 -0.411 0.000 0.786 316 P CB 0.509 32.168 31.700 -0.068 0.000 0.927 317 K N 0.247 120.550 120.400 -0.161 0.000 2.447 317 K HA 0.455 5.107 4.320 0.554 0.000 0.281 317 K C -0.166 176.424 176.600 -0.017 0.000 1.031 317 K CA 0.131 56.372 56.287 -0.077 0.000 1.019 317 K CB -1.014 nan 32.500 nan 0.000 0.918 317 K HN 0.579 nan 8.250 nan 0.000 0.476 318 F N 1.298 121.239 119.950 -0.014 0.000 2.646 318 F HA 0.471 5.331 4.527 0.554 0.000 0.364 318 F C 0.366 176.178 175.800 0.019 0.000 1.137 318 F CA -1.195 56.815 58.000 0.017 0.000 1.085 318 F CB 0.729 nan 39.000 nan 0.000 1.331 318 F HN 0.407 nan 8.300 nan 0.000 0.472 319 K N 2.538 122.958 120.400 0.033 0.000 2.518 319 K HA 0.578 5.230 4.320 0.554 0.000 0.244 319 K C 0.529 177.149 176.600 0.033 0.000 1.232 319 K CA 0.061 56.366 56.287 0.029 0.000 1.189 319 K CB 0.107 32.627 32.500 0.032 0.000 1.737 319 K HN 2.510 nan 8.250 nan 0.000 0.333 320 G N 2.468 111.285 108.800 0.028 0.000 2.587 320 G HA2 -0.099 4.193 3.960 0.554 0.000 0.686 320 G HA3 -0.099 4.193 3.960 0.554 0.000 0.686 320 G C -2.876 172.036 174.900 0.019 0.000 1.236 320 G CA -1.122 43.994 45.100 0.027 0.000 0.820 320 G HN 0.400 nan 8.290 nan 0.000 0.645 321 P HA 0.481 nan 4.420 nan 0.000 0.274 321 P C 1.028 178.173 177.300 -0.258 0.000 1.231 321 P CA 1.329 64.388 63.100 -0.069 0.000 0.790 321 P CB 1.007 32.709 31.700 0.004 0.000 0.951 322 G N 0.836 109.356 108.800 -0.467 0.000 2.160 322 G HA2 -0.233 4.059 3.960 0.554 0.000 0.251 322 G HA3 -0.233 4.059 3.960 0.554 0.000 0.251 322 G C -0.156 174.693 174.900 -0.086 0.000 1.008 322 G CA 0.399 45.203 45.100 -0.493 0.000 0.724 322 G HN 0.764 nan 8.290 nan 0.000 0.514 323 D N -0.541 119.892 120.400 0.054 0.000 2.163 323 D HA 0.643 5.615 4.640 0.554 0.000 0.248 323 D C 1.365 177.807 176.300 0.237 0.000 1.035 323 D CA 0.316 54.386 54.000 0.116 0.000 0.872 323 D CB 0.970 41.831 40.800 0.101 0.000 1.183 323 D HN 0.224 nan 8.370 nan 0.000 0.445 324 T N -1.221 113.469 114.554 0.227 0.000 3.200 324 T HA 0.096 4.779 4.350 0.554 0.000 0.284 324 T C 1.176 176.096 174.700 0.367 0.000 1.009 324 T CA 0.038 62.342 62.100 0.341 0.000 0.907 324 T CB -0.307 68.674 68.868 0.188 0.000 1.120 324 T HN 0.235 nan 8.240 nan 0.000 0.534 325 S N 1.484 117.339 115.700 0.258 0.000 2.555 325 S HA 0.013 4.815 4.470 0.554 0.000 0.230 325 S C 1.486 176.198 174.600 0.186 0.000 0.978 325 S CA -0.035 58.281 58.200 0.193 0.000 0.934 325 S CB -0.496 62.784 63.200 0.134 0.000 0.766 325 S HN 0.430 nan 8.310 nan 0.000 0.533 326 N N 0.645 119.471 118.700 0.210 0.000 2.467 326 N HA 0.248 5.321 4.740 0.554 0.000 0.184 326 N C -0.642 174.759 175.510 -0.182 0.000 1.106 326 N CA 0.330 53.406 53.050 0.043 0.000 0.892 326 N CB -0.034 38.459 38.487 0.011 0.000 0.969 326 N HN 0.445 nan 8.380 nan 0.000 0.454 327 F N 0.753 120.790 119.950 0.146 0.000 2.507 327 F HA 0.297 5.151 4.527 0.544 0.000 0.327 327 F C 0.883 176.760 175.800 0.128 0.000 1.068 327 F CA -1.172 56.925 58.000 0.161 0.000 0.965 327 F CB 1.051 40.180 39.000 0.215 0.000 1.192 327 F HN -0.260 nan 8.300 nan 0.000 0.476 328 D N 0.823 121.395 120.400 0.286 0.000 2.360 328 D HA 0.079 5.051 4.640 0.554 0.000 0.242 328 D C -0.667 175.664 176.300 0.051 0.000 1.184 328 D CA 0.069 54.112 54.000 0.072 0.000 0.930 328 D CB 0.646 41.368 40.800 -0.129 0.000 1.161 328 D HN 0.378 nan 8.370 nan 0.000 0.447 329 D N 0.331 120.683 120.400 -0.081 0.000 2.255 329 D HA 0.258 5.230 4.640 0.554 0.000 0.249 329 D C -0.394 175.774 176.300 -0.220 0.000 1.078 329 D CA 0.177 54.157 54.000 -0.034 0.000 0.896 329 D CB 0.684 41.481 40.800 -0.004 0.000 1.194 329 D HN 0.242 nan 8.370 nan 0.000 0.429 330 Y N -0.256 120.076 120.300 0.053 0.000 2.545 330 Y HA 0.170 5.052 4.550 0.553 0.000 0.348 330 Y C 0.618 176.537 175.900 0.031 0.000 1.002 330 Y CA -1.101 57.022 58.100 0.040 0.000 1.039 330 Y CB 1.418 39.899 38.460 0.035 0.000 1.271 330 Y HN 0.242 nan 8.280 nan 0.000 0.467 331 E N 2.399 122.706 120.200 0.178 0.000 2.376 331 E HA 0.053 4.736 4.350 0.554 0.000 0.266 331 E C -0.675 175.987 176.600 0.103 0.000 1.009 331 E CA -0.321 56.144 56.400 0.108 0.000 0.902 331 E CB 0.606 30.355 29.700 0.082 0.000 0.972 331 E HN 0.462 nan 8.360 nan 0.000 0.439 332 E N 3.360 123.606 120.200 0.077 0.000 2.312 332 E HA 0.264 4.947 4.350 0.554 0.000 0.259 332 E C -0.467 176.159 176.600 0.044 0.000 1.122 332 E CA -0.299 56.136 56.400 0.058 0.000 0.922 332 E CB 1.304 31.036 29.700 0.053 0.000 1.109 332 E HN 0.562 nan 8.360 nan 0.000 0.442 333 E N 0.775 120.997 120.200 0.036 0.000 2.397 333 E HA 0.085 4.767 4.350 0.554 0.000 0.293 333 E C -1.201 175.417 176.600 0.030 0.000 0.930 333 E CA -0.416 56.002 56.400 0.030 0.000 0.793 333 E CB 1.253 30.968 29.700 0.024 0.000 1.259 333 E HN 0.149 nan 8.360 nan 0.000 0.406 334 E N 3.292 123.510 120.200 0.031 0.000 2.366 334 E HA 0.087 4.769 4.350 0.554 0.000 0.266 334 E C 0.278 176.899 176.600 0.035 0.000 1.015 334 E CA -0.171 56.249 56.400 0.034 0.000 0.906 334 E CB 0.345 30.065 29.700 0.033 0.000 0.979 334 E HN 0.383 nan 8.360 nan 0.000 0.443 335 I N 3.171 123.769 120.570 0.046 0.000 2.710 335 I HA -0.054 4.448 4.170 0.554 0.000 0.286 335 I C 1.008 177.154 176.117 0.049 0.000 1.181 335 I CA 0.636 61.968 61.300 0.053 0.000 1.430 335 I CB -0.205 37.850 38.000 0.092 0.000 1.367 335 I HN 0.246 nan 8.210 nan 0.000 0.577 336 R N 4.933 125.456 120.500 0.039 0.000 2.439 336 R HA 0.644 5.316 4.340 0.554 0.000 0.310 336 R C -0.990 175.332 176.300 0.037 0.000 0.955 336 R CA -0.496 55.626 56.100 0.036 0.000 0.853 336 R CB 1.675 31.990 30.300 0.025 0.000 1.171 336 R HN 0.444 nan 8.270 nan 0.000 0.449 340 N N 3.663 122.375 118.700 0.019 0.000 2.430 340 N HA 0.276 5.348 4.740 0.554 0.000 0.292 340 N C -0.765 174.757 175.510 0.020 0.000 1.051 340 N CA -0.302 52.759 53.050 0.019 0.000 0.917 340 N CB 2.085 40.581 38.487 0.015 0.000 1.164 340 N HN 0.307 nan 8.380 nan 0.000 0.484 341 E N 1.714 121.928 120.200 0.024 0.000 2.415 341 E HA -0.034 4.648 4.350 0.554 0.000 0.263 341 E C -0.609 176.005 176.600 0.024 0.000 0.995 341 E CA 0.139 56.555 56.400 0.027 0.000 0.915 341 E CB 0.448 30.169 29.700 0.034 0.000 0.951 341 E HN 0.167 nan 8.360 nan 0.000 0.449 342 K N 2.965 123.378 120.400 0.022 0.000 2.221 342 K HA 0.242 4.894 4.320 0.554 0.000 0.258 342 K C -0.233 176.406 176.600 0.066 0.000 0.944 342 K CA -0.667 55.636 56.287 0.028 0.000 0.823 342 K CB 1.480 33.984 32.500 0.008 0.000 1.113 342 K HN 0.740 nan 8.250 nan 0.000 0.431 343 C N 1.936 121.283 119.300 0.078 0.000 4.167 343 C HA -0.131 4.661 4.460 0.554 0.000 0.302 343 C C 1.891 176.981 174.990 0.167 0.000 1.384 343 C CA 0.545 59.639 59.018 0.127 0.000 2.041 343 C CB -2.431 25.471 27.740 0.270 0.000 1.303 343 C HN 1.094 nan 8.230 nan 0.000 0.718 344 G N 0.675 109.530 108.800 0.091 0.000 2.433 344 G HA2 0.046 4.338 3.960 0.554 0.000 0.216 344 G HA3 0.046 4.338 3.960 0.554 0.000 0.216 344 G C 1.566 176.502 174.900 0.061 0.000 1.186 344 G CA 1.918 47.070 45.100 0.088 0.000 0.779 344 G HN 1.004 nan 8.290 nan 0.000 0.543 345 K N 0.682 121.087 120.400 0.007 0.000 2.057 345 K HA -0.025 4.627 4.320 0.554 0.000 0.207 345 K C 2.233 178.783 176.600 -0.084 0.000 1.049 345 K CA 2.026 58.297 56.287 -0.028 0.000 0.931 345 K CB -0.734 31.742 32.500 -0.041 0.000 0.714 345 K HN 0.436 nan 8.250 nan 0.000 0.440 346 E N -0.665 119.430 120.200 -0.175 0.000 2.085 346 E HA -0.061 4.621 4.350 0.554 0.000 0.194 346 E C 0.796 177.075 176.600 -0.535 0.000 0.994 346 E CA 1.531 57.670 56.400 -0.436 0.000 0.801 346 E CB -0.168 29.109 29.700 -0.705 0.000 0.743 346 E HN 0.677 nan 8.360 nan 0.000 0.453 347 F N -0.245 119.696 119.950 -0.015 0.000 2.850 347 F HA 0.227 5.086 4.527 0.553 0.000 0.306 347 F C 1.292 177.130 175.800 0.063 0.000 1.162 347 F CA -0.312 57.699 58.000 0.017 0.000 1.327 347 F CB 0.222 39.193 39.000 -0.048 0.000 0.953 347 F HN -0.097 nan 8.300 nan 0.000 0.507 348 S N -0.551 115.228 115.700 0.132 0.000 2.402 348 S HA -0.241 4.561 4.470 0.554 0.000 0.229 348 S C 1.878 176.545 174.600 0.111 0.000 1.021 348 S CA 1.281 59.545 58.200 0.107 0.000 0.974 348 S CB -0.404 62.822 63.200 0.043 0.000 0.800 348 S HN 0.675 nan 8.310 nan 0.000 0.484 349 E N 0.479 120.735 120.200 0.094 0.000 2.347 349 E HA -0.023 4.659 4.350 0.554 0.000 0.196 349 E C 0.601 177.255 176.600 0.091 0.000 1.008 349 E CA -0.201 56.230 56.400 0.051 0.000 0.852 349 E CB -0.169 29.524 29.700 -0.010 0.000 0.783 349 E HN 0.464 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.989 119.950 0.065 0.000 2.286 350 F HA 0.000 4.859 4.527 0.553 0.000 0.279 350 F CA 0.000 58.036 58.000 0.061 0.000 1.383 350 F CB 0.000 39.048 39.000 0.081 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574