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 2oh2_1_A DATA FIRST_RESID 33 DATA SEQUENCE KEKINKIIME ATKGSRFYGN ELKKEKQVNQ RIENMMQQKA QITSQQLRKA DATA SEQUENCE QLQVDRFAME LEQSRNLSNT IVHIDMDAFY AAVEMRDNPE LKDKPIAVGS DATA SEQUENCE MSMLSTSNYH ARRFGVRAAM PGFIAKRLCP QLIIVPPNFD KYRAVSKEVK DATA SEQUENCE EILADYDPNF MAMSLDEAYL NITKHLEERQ NWPEDKRRYF IKXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN DATA SEQUENCE SVVFGTSAQE VVKEIRFRIE QKTTLTASAG IAPNTMLAKV CSDKNKPNGQ DATA SEQUENCE YQILPNRQAV MDFIKDLPIR KVSGIGKVTE KMLKALGIIT CTELYQQRAL DATA SEQUENCE LSLLFSETSW HYFLHISLGL GSTHLTRDGE RKSMSVERTF SEINKAEEQY DATA SEQUENCE SLCQELCSEL AQDLQKERLK GRTVTIKLKN VNFEVKTRAS TVSSVVSTAE DATA SEQUENCE EIFAIAKELL KTEIDADFPH PLRLRLMGVR ISSFP 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 33 K HA 0.000 nan 4.320 nan 0.000 0.191 33 K C 0.000 176.592 176.600 -0.013 0.000 0.988 33 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 33 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 34 E N 0.372 120.566 120.200 -0.010 0.000 2.485 34 E HA 0.220 4.570 4.350 -0.000 0.000 0.194 34 E C 1.734 178.332 176.600 -0.003 0.000 1.098 34 E CA 1.403 57.798 56.400 -0.007 0.000 0.878 34 E CB -0.821 28.875 29.700 -0.006 0.000 0.939 34 E HN 1.289 nan 8.360 nan 0.000 0.503 35 K N 0.261 120.660 120.400 -0.001 0.000 2.439 35 K HA 0.244 4.564 4.320 -0.000 0.000 0.197 35 K C 1.956 178.561 176.600 0.007 0.000 1.041 35 K CA 0.939 57.229 56.287 0.005 0.000 0.970 35 K CB -0.531 31.973 32.500 0.006 0.000 0.773 35 K HN 0.595 nan 8.250 nan 0.000 0.479 36 I N 0.956 121.528 120.570 0.003 0.000 2.260 36 I HA -0.133 4.037 4.170 -0.000 0.000 0.237 36 I C 2.951 179.066 176.117 -0.003 0.000 1.075 36 I CA 1.114 62.414 61.300 0.001 0.000 1.376 36 I CB -0.649 37.349 38.000 -0.004 0.000 1.107 36 I HN 0.509 nan 8.210 nan 0.000 0.420 37 N N 1.328 120.024 118.700 -0.005 0.000 2.651 37 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 37 N C 1.771 177.282 175.510 0.002 0.000 1.149 37 N CA 1.772 54.819 53.050 -0.005 0.000 0.933 37 N CB -0.854 37.629 38.487 -0.006 0.000 0.974 37 N HN 0.534 nan 8.380 nan 0.000 0.448 38 K N 0.266 120.669 120.400 0.005 0.000 2.225 38 K HA 0.392 4.712 4.320 -0.000 0.000 0.204 38 K C 1.963 178.573 176.600 0.016 0.000 1.047 38 K CA 0.704 56.997 56.287 0.011 0.000 0.970 38 K CB -0.464 32.043 32.500 0.011 0.000 0.939 38 K HN 0.460 nan 8.250 nan 0.000 0.472 39 I N 1.516 122.095 120.570 0.015 0.000 2.315 39 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 39 I C 3.032 179.161 176.117 0.019 0.000 1.125 39 I CA 1.639 62.950 61.300 0.020 0.000 1.392 39 I CB -0.594 37.416 38.000 0.016 0.000 1.065 39 I HN 0.427 nan 8.210 nan 0.000 0.424 40 I N 0.013 120.586 120.570 0.004 0.000 2.141 40 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 40 I C 3.043 179.176 176.117 0.027 0.000 1.071 40 I CA 2.713 64.010 61.300 -0.004 0.000 1.345 40 I CB -1.503 36.485 38.000 -0.021 0.000 1.066 40 I HN 0.253 nan 8.210 nan 0.000 0.406 41 M N 0.785 120.401 119.600 0.026 0.000 2.195 41 M HA -0.097 4.383 4.480 -0.000 0.000 0.260 41 M C 2.330 178.658 176.300 0.047 0.000 1.066 41 M CA 3.500 58.821 55.300 0.036 0.000 1.089 41 M CB -2.490 30.124 32.600 0.023 0.000 1.377 41 M HN 1.087 nan 8.290 nan 0.000 0.411 42 E N 0.165 120.392 120.200 0.045 0.000 2.028 42 E HA 0.285 4.635 4.350 -0.000 0.000 0.191 42 E C 2.197 178.842 176.600 0.076 0.000 0.988 42 E CA 1.632 58.063 56.400 0.051 0.000 0.799 42 E CB -1.184 28.542 29.700 0.043 0.000 0.755 42 E HN 1.385 nan 8.360 nan 0.000 0.447 43 A N 0.145 123.022 122.820 0.096 0.000 2.250 43 A HA 0.253 4.573 4.320 -0.000 0.000 0.208 43 A C 1.844 179.552 177.584 0.207 0.000 1.254 43 A CA 1.525 53.659 52.037 0.162 0.000 0.858 43 A CB -0.350 18.774 19.000 0.207 0.000 0.820 43 A HN 0.382 nan 8.150 nan 0.000 0.484 44 T N -1.690 112.955 114.554 0.151 0.000 2.980 44 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 44 T C 2.234 177.013 174.700 0.133 0.000 0.962 44 T CA 0.795 63.000 62.100 0.175 0.000 0.932 44 T CB 0.124 69.090 68.868 0.164 0.000 1.188 44 T HN 0.586 nan 8.240 nan 0.000 0.500 45 K N 1.684 122.139 120.400 0.091 0.000 2.008 45 K HA -0.230 4.090 4.320 -0.000 0.000 0.231 45 K C 2.327 178.965 176.600 0.063 0.000 1.031 45 K CA 2.643 58.968 56.287 0.064 0.000 0.995 45 K CB -1.906 30.626 32.500 0.052 0.000 0.747 45 K HN 0.506 nan 8.250 nan 0.000 0.447 46 G N -0.194 108.647 108.800 0.067 0.000 2.777 46 G HA2 0.397 4.357 3.960 -0.000 0.000 0.211 46 G HA3 0.397 4.357 3.960 -0.000 0.000 0.211 46 G C 1.123 176.075 174.900 0.086 0.000 1.149 46 G CA 1.011 46.149 45.100 0.063 0.000 0.785 46 G HN 1.189 nan 8.290 nan 0.000 0.536 47 S N -0.060 115.713 115.700 0.121 0.000 2.561 47 S HA 0.407 4.877 4.470 -0.000 0.000 0.294 47 S C 1.748 176.470 174.600 0.203 0.000 1.294 47 S CA 0.656 58.961 58.200 0.176 0.000 1.055 47 S CB 0.081 63.429 63.200 0.247 0.000 0.819 47 S HN 0.795 nan 8.310 nan 0.000 0.503 48 R N 1.433 122.083 120.500 0.250 0.000 2.249 48 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 48 R C 1.739 178.292 176.300 0.422 0.000 1.121 48 R CA 1.994 58.262 56.100 0.280 0.000 0.997 48 R CB -1.430 29.019 30.300 0.248 0.000 0.867 48 R HN 0.919 nan 8.270 nan 0.000 0.465 49 F N 0.599 120.719 119.950 0.283 0.000 2.039 49 F HA -0.070 4.457 4.527 -0.000 0.000 0.294 49 F C 2.853 178.592 175.800 -0.102 0.000 1.130 49 F CA 2.023 59.944 58.000 -0.132 0.000 1.189 49 F CB -0.907 37.935 39.000 -0.263 0.000 0.983 49 F HN 0.384 nan 8.300 nan 0.000 0.471 50 Y N -0.032 120.197 120.300 -0.118 0.000 2.298 50 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 50 Y C 2.501 178.296 175.900 -0.176 0.000 1.164 50 Y CA 1.758 59.742 58.100 -0.192 0.000 1.229 50 Y CB -1.831 36.625 38.460 -0.007 0.000 0.977 50 Y HN 0.254 nan 8.280 nan 0.000 0.538 51 G N -0.330 108.429 108.800 -0.069 0.000 2.511 51 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 51 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 51 G C 1.720 176.576 174.900 -0.074 0.000 1.218 51 G CA 0.923 46.006 45.100 -0.027 0.000 0.788 51 G HN 0.597 nan 8.290 nan 0.000 0.560 52 N N 0.316 118.971 118.700 -0.075 0.000 2.289 52 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 52 N C 2.027 177.404 175.510 -0.221 0.000 1.016 52 N CA 0.842 53.840 53.050 -0.087 0.000 0.872 52 N CB -0.046 38.456 38.487 0.025 0.000 0.973 52 N HN 0.159 nan 8.380 nan 0.000 0.433 53 E N 0.776 120.721 120.200 -0.426 0.000 2.153 53 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 53 E C 1.877 178.348 176.600 -0.215 0.000 0.988 53 E CA 0.277 56.425 56.400 -0.421 0.000 0.811 53 E CB -0.170 29.150 29.700 -0.632 0.000 0.746 53 E HN 0.303 nan 8.360 nan 0.000 0.466 54 L N 1.100 122.226 121.223 -0.162 0.000 2.044 54 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 54 L C 2.584 179.413 176.870 -0.068 0.000 1.075 54 L CA 2.197 56.982 54.840 -0.092 0.000 0.747 54 L CB -1.414 40.606 42.059 -0.065 0.000 0.903 54 L HN 0.090 nan 8.230 nan 0.000 0.435 55 K N -0.174 120.188 120.400 -0.063 0.000 2.103 55 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 55 K C 2.067 178.643 176.600 -0.039 0.000 1.048 55 K CA 1.427 57.691 56.287 -0.039 0.000 0.930 55 K CB -0.599 31.886 32.500 -0.025 0.000 0.716 55 K HN 0.259 nan 8.250 nan 0.000 0.444 56 K N -0.211 120.153 120.400 -0.060 0.000 1.991 56 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 56 K C 2.720 179.298 176.600 -0.037 0.000 1.049 56 K CA 1.954 58.211 56.287 -0.050 0.000 0.932 56 K CB -0.680 31.774 32.500 -0.078 0.000 0.717 56 K HN 0.677 nan 8.250 nan 0.000 0.441 57 E N 1.496 121.668 120.200 -0.048 0.000 2.118 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 57 E C 2.177 178.765 176.600 -0.020 0.000 0.992 57 E CA 2.413 58.794 56.400 -0.032 0.000 0.804 57 E CB -0.987 28.690 29.700 -0.039 0.000 0.741 57 E HN 0.511 nan 8.360 nan 0.000 0.458 58 K N -0.511 119.876 120.400 -0.022 0.000 2.147 58 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 58 K C 2.559 179.154 176.600 -0.008 0.000 1.049 58 K CA 2.147 58.425 56.287 -0.014 0.000 0.936 58 K CB -1.403 31.088 32.500 -0.015 0.000 0.722 58 K HN 0.792 nan 8.250 nan 0.000 0.446 59 Q N 0.067 119.863 119.800 -0.008 0.000 2.378 59 Q HA 0.216 4.556 4.340 -0.000 0.000 0.205 59 Q C 2.384 178.387 176.000 0.005 0.000 0.954 59 Q CA 1.313 57.115 55.803 -0.001 0.000 0.901 59 Q CB -0.471 28.267 28.738 -0.001 0.000 0.981 59 Q HN 0.489 nan 8.270 nan 0.000 0.483 60 V N 1.653 121.571 119.914 0.006 0.000 2.446 60 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 60 V C 1.838 177.942 176.094 0.017 0.000 1.039 60 V CA 1.407 63.718 62.300 0.017 0.000 1.045 60 V CB -0.456 31.378 31.823 0.018 0.000 0.681 60 V HN 0.671 nan 8.190 nan 0.000 0.459 61 N N 0.500 119.205 118.700 0.009 0.000 2.272 61 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 61 N C 1.862 177.375 175.510 0.006 0.000 1.014 61 N CA 1.272 54.327 53.050 0.008 0.000 0.870 61 N CB -0.189 38.299 38.487 0.002 0.000 0.975 61 N HN 0.470 nan 8.380 nan 0.000 0.433 62 Q N 1.535 121.338 119.800 0.005 0.000 2.083 62 Q HA 0.028 4.368 4.340 -0.000 0.000 0.198 62 Q C 2.035 178.036 176.000 0.003 0.000 0.969 62 Q CA 1.174 56.978 55.803 0.002 0.000 0.838 62 Q CB -0.193 28.546 28.738 0.001 0.000 0.900 62 Q HN 0.271 nan 8.270 nan 0.000 0.436 63 R N -0.431 120.075 120.500 0.010 0.000 2.096 63 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 63 R C 2.090 178.395 176.300 0.009 0.000 1.127 63 R CA 1.445 57.553 56.100 0.013 0.000 0.968 63 R CB -0.268 30.051 30.300 0.031 0.000 0.861 63 R HN 0.369 nan 8.270 nan 0.000 0.440 64 I N 0.310 120.890 120.570 0.017 0.000 2.286 64 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 64 I C 2.329 178.445 176.117 -0.002 0.000 1.104 64 I CA 1.209 62.519 61.300 0.016 0.000 1.397 64 I CB -0.238 37.777 38.000 0.026 0.000 1.072 64 I HN 0.256 nan 8.210 nan 0.000 0.417 65 E N 1.772 121.971 120.200 -0.002 0.000 2.058 65 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 65 E C 1.610 178.200 176.600 -0.016 0.000 0.997 65 E CA 1.861 58.256 56.400 -0.008 0.000 0.801 65 E CB -0.326 29.371 29.700 -0.006 0.000 0.746 65 E HN 0.468 nan 8.360 nan 0.000 0.450 66 N N -0.546 118.143 118.700 -0.018 0.000 2.635 66 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 66 N C 1.504 176.987 175.510 -0.045 0.000 1.155 66 N CA 0.570 53.604 53.050 -0.027 0.000 0.927 66 N CB -0.054 38.419 38.487 -0.023 0.000 0.976 66 N HN 0.322 nan 8.380 nan 0.000 0.448 67 M N -0.100 119.471 119.600 -0.049 0.000 2.755 67 M HA 0.049 4.529 4.480 -0.000 0.000 0.247 67 M C 1.518 177.783 176.300 -0.060 0.000 1.275 67 M CA 0.575 55.827 55.300 -0.080 0.000 1.252 67 M CB 0.234 32.782 32.600 -0.087 0.000 1.215 67 M HN -0.035 nan 8.290 nan 0.000 0.527 68 M N 0.621 120.199 119.600 -0.035 0.000 2.106 68 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 68 M C 2.052 178.335 176.300 -0.028 0.000 1.068 68 M CA 1.903 57.188 55.300 -0.026 0.000 1.100 68 M CB -1.759 30.832 32.600 -0.014 0.000 1.351 68 M HN 0.373 nan 8.290 nan 0.000 0.404 69 Q N 0.159 119.942 119.800 -0.027 0.000 2.079 69 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 69 Q C 2.072 178.053 176.000 -0.032 0.000 0.974 69 Q CA 1.774 57.562 55.803 -0.025 0.000 0.840 69 Q CB -0.263 28.461 28.738 -0.022 0.000 0.898 69 Q HN 0.492 nan 8.270 nan 0.000 0.430 70 Q N 0.460 120.234 119.800 -0.042 0.000 2.124 70 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 70 Q C 1.748 177.718 176.000 -0.050 0.000 0.977 70 Q CA 1.863 57.636 55.803 -0.050 0.000 0.850 70 Q CB -0.187 28.509 28.738 -0.071 0.000 0.901 70 Q HN 0.325 nan 8.270 nan 0.000 0.429 71 K N -0.486 119.883 120.400 -0.052 0.000 1.973 71 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 71 K C 1.948 178.528 176.600 -0.034 0.000 1.047 71 K CA 1.426 57.686 56.287 -0.045 0.000 0.937 71 K CB -0.558 31.919 32.500 -0.038 0.000 0.721 71 K HN 0.216 nan 8.250 nan 0.000 0.440 72 A N 0.526 123.329 122.820 -0.028 0.000 2.023 72 A HA -0.282 4.038 4.320 -0.000 0.000 0.223 72 A C 2.125 179.695 177.584 -0.023 0.000 1.180 72 A CA 2.623 54.646 52.037 -0.023 0.000 0.659 72 A CB -1.383 17.606 19.000 -0.019 0.000 0.817 72 A HN 0.701 nan 8.150 nan 0.000 0.466 73 Q N -0.489 119.296 119.800 -0.025 0.000 2.292 73 Q HA 0.611 4.951 4.340 -0.000 0.000 0.247 73 Q C 0.042 176.027 176.000 -0.025 0.000 0.911 73 Q CA 0.377 56.166 55.803 -0.023 0.000 0.948 73 Q CB -0.968 27.756 28.738 -0.023 0.000 1.093 73 Q HN 0.726 nan 8.270 nan 0.000 0.428 74 I N 0.911 121.465 120.570 -0.027 0.000 2.498 74 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 74 I C 0.324 176.426 176.117 -0.026 0.000 1.032 74 I CA -1.130 60.153 61.300 -0.029 0.000 1.073 74 I CB 2.677 40.656 38.000 -0.035 0.000 1.251 74 I HN 0.298 nan 8.210 nan 0.000 0.426 75 T N 0.417 114.956 114.554 -0.025 0.000 2.929 75 T HA 0.274 4.624 4.350 -0.000 0.000 0.284 75 T C 0.951 175.636 174.700 -0.024 0.000 1.014 75 T CA -0.667 61.420 62.100 -0.022 0.000 1.051 75 T CB 1.791 70.648 68.868 -0.019 0.000 1.028 75 T HN 0.494 nan 8.240 nan 0.000 0.485 76 S N 1.165 116.852 115.700 -0.022 0.000 2.392 76 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 76 S C 2.739 177.324 174.600 -0.024 0.000 1.041 76 S CA 2.037 60.223 58.200 -0.023 0.000 1.026 76 S CB -1.015 62.173 63.200 -0.019 0.000 0.845 76 S HN 0.928 nan 8.310 nan 0.000 0.465 77 Q N 1.419 121.206 119.800 -0.021 0.000 1.975 77 Q HA -0.244 4.096 4.340 -0.000 0.000 0.205 77 Q C 1.970 177.955 176.000 -0.025 0.000 0.990 77 Q CA 2.049 57.840 55.803 -0.020 0.000 0.845 77 Q CB -1.303 27.425 28.738 -0.016 0.000 0.913 77 Q HN 0.806 nan 8.270 nan 0.000 0.420 78 Q N -0.244 119.540 119.800 -0.027 0.000 2.062 78 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 78 Q C 2.246 178.220 176.000 -0.044 0.000 0.996 78 Q CA 1.580 57.363 55.803 -0.033 0.000 0.859 78 Q CB -0.435 28.283 28.738 -0.033 0.000 0.920 78 Q HN 0.491 nan 8.270 nan 0.000 0.415 79 L N 0.842 122.038 121.223 -0.044 0.000 1.990 79 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 79 L C 2.830 179.667 176.870 -0.055 0.000 1.072 79 L CA 2.788 57.596 54.840 -0.054 0.000 0.755 79 L CB -1.008 41.023 42.059 -0.046 0.000 0.889 79 L HN 0.256 nan 8.230 nan 0.000 0.432 80 R N -0.135 120.340 120.500 -0.042 0.000 2.073 80 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 80 R C 2.409 178.686 176.300 -0.037 0.000 1.134 80 R CA 2.406 58.484 56.100 -0.037 0.000 0.952 80 R CB -1.937 28.348 30.300 -0.027 0.000 0.850 80 R HN 0.529 nan 8.270 nan 0.000 0.433 81 K N 0.494 120.874 120.400 -0.033 0.000 2.218 81 K HA 0.172 4.492 4.320 -0.000 0.000 0.205 81 K C 2.575 179.150 176.600 -0.042 0.000 1.046 81 K CA 1.983 58.252 56.287 -0.029 0.000 0.933 81 K CB -1.073 31.412 32.500 -0.024 0.000 0.728 81 K HN 0.859 nan 8.250 nan 0.000 0.454 82 A N 0.377 123.158 122.820 -0.064 0.000 1.855 82 A HA -0.136 4.184 4.320 -0.000 0.000 0.213 82 A C 2.327 179.850 177.584 -0.102 0.000 1.195 82 A CA 1.258 53.234 52.037 -0.103 0.000 0.610 82 A CB -0.208 18.711 19.000 -0.135 0.000 0.837 82 A HN 0.524 nan 8.150 nan 0.000 0.444 83 Q N -0.781 118.967 119.800 -0.086 0.000 2.217 83 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 83 Q C 2.038 178.012 176.000 -0.043 0.000 0.988 83 Q CA 1.688 57.446 55.803 -0.076 0.000 0.878 83 Q CB -0.519 28.181 28.738 -0.063 0.000 0.909 83 Q HN 0.591 nan 8.270 nan 0.000 0.424 84 L N 1.052 122.258 121.223 -0.028 0.000 2.056 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 84 L C 2.243 179.125 176.870 0.019 0.000 1.078 84 L CA 1.668 56.507 54.840 -0.001 0.000 0.749 84 L CB -0.528 41.532 42.059 0.001 0.000 0.901 84 L HN 0.104 nan 8.230 nan 0.000 0.433 85 Q N -0.294 119.508 119.800 0.004 0.000 1.921 85 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 85 Q C 2.232 178.288 176.000 0.093 0.000 0.994 85 Q CA 2.230 58.054 55.803 0.035 0.000 0.857 85 Q CB -1.223 27.504 28.738 -0.018 0.000 0.925 85 Q HN 0.457 nan 8.270 nan 0.000 0.421 86 V N 1.895 121.823 119.914 0.024 0.000 2.250 86 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 86 V C 1.839 178.035 176.094 0.170 0.000 1.065 86 V CA 2.435 64.801 62.300 0.110 0.000 1.039 86 V CB -0.974 30.810 31.823 -0.065 0.000 0.647 86 V HN 0.305 nan 8.190 nan 0.000 0.446 87 D N -0.885 119.560 120.400 0.076 0.000 2.182 87 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 87 D C 2.326 178.690 176.300 0.107 0.000 0.986 87 D CA 1.451 55.496 54.000 0.076 0.000 0.847 87 D CB -0.171 40.650 40.800 0.035 0.000 0.942 87 D HN 0.379 nan 8.370 nan 0.000 0.467 88 R N -0.750 119.828 120.500 0.129 0.000 2.055 88 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 88 R C 2.089 178.507 176.300 0.197 0.000 1.143 88 R CA 0.784 56.967 56.100 0.137 0.000 0.945 88 R CB -0.499 29.881 30.300 0.133 0.000 0.841 88 R HN 0.113 nan 8.270 nan 0.000 0.429 89 F N 1.511 121.515 119.950 0.090 0.000 2.063 89 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 89 F C 2.089 177.929 175.800 0.066 0.000 1.109 89 F CA 1.762 59.821 58.000 0.099 0.000 1.212 89 F CB -0.984 38.121 39.000 0.176 0.000 0.973 89 F HN 0.186 nan 8.300 nan 0.000 0.480 90 A N 0.220 123.070 122.820 0.051 0.000 1.948 90 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 90 A C 2.446 179.985 177.584 -0.076 0.000 1.177 90 A CA 1.993 53.988 52.037 -0.070 0.000 0.636 90 A CB -0.994 18.075 19.000 0.115 0.000 0.815 90 A HN 0.599 nan 8.150 nan 0.000 0.449 91 M N -0.720 118.881 119.600 0.003 0.000 2.108 91 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 91 M C 2.364 178.641 176.300 -0.038 0.000 1.066 91 M CA 2.202 57.502 55.300 0.000 0.000 1.107 91 M CB -0.354 32.267 32.600 0.035 0.000 1.356 91 M HN 0.623 nan 8.290 nan 0.000 0.406 92 E N 0.538 120.710 120.200 -0.047 0.000 2.006 92 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 92 E C 1.710 178.219 176.600 -0.152 0.000 0.993 92 E CA 1.549 57.912 56.400 -0.061 0.000 0.808 92 E CB -1.392 28.308 29.700 -0.001 0.000 0.764 92 E HN 0.656 nan 8.360 nan 0.000 0.449 93 L N 0.062 121.094 121.223 -0.319 0.000 2.054 93 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 93 L C 2.944 179.674 176.870 -0.234 0.000 1.081 93 L CA 2.234 56.843 54.840 -0.385 0.000 0.780 93 L CB -0.361 41.340 42.059 -0.596 0.000 0.893 93 L HN 0.427 nan 8.230 nan 0.000 0.438 94 E N -0.503 119.591 120.200 -0.177 0.000 2.150 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 94 E C 2.171 178.721 176.600 -0.085 0.000 0.985 94 E CA 1.037 57.366 56.400 -0.118 0.000 0.814 94 E CB 0.034 29.685 29.700 -0.082 0.000 0.752 94 E HN 0.340 nan 8.360 nan 0.000 0.466 95 Q N -0.457 119.300 119.800 -0.072 0.000 2.297 95 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 95 Q C 1.382 177.353 176.000 -0.048 0.000 0.962 95 Q CA 1.281 57.056 55.803 -0.047 0.000 0.879 95 Q CB 0.157 28.877 28.738 -0.030 0.000 0.947 95 Q HN 0.339 nan 8.270 nan 0.000 0.462 96 S N -0.489 115.172 115.700 -0.065 0.000 2.574 96 S HA 0.204 4.674 4.470 -0.000 0.000 0.242 96 S C 0.521 175.082 174.600 -0.064 0.000 0.982 96 S CA -0.559 57.608 58.200 -0.055 0.000 0.977 96 S CB 0.127 63.298 63.200 -0.049 0.000 0.814 96 S HN 0.114 nan 8.310 nan 0.000 0.464 97 R N 2.733 123.189 120.500 -0.073 0.000 2.345 97 R HA 0.128 4.468 4.340 -0.000 0.000 0.331 97 R C -0.390 175.880 176.300 -0.049 0.000 1.067 97 R CA 0.005 56.062 56.100 -0.073 0.000 0.962 97 R CB -0.164 30.089 30.300 -0.078 0.000 0.987 97 R HN 0.537 nan 8.270 nan 0.000 0.451 98 N N 4.482 123.159 118.700 -0.039 0.000 2.408 98 N HA 0.066 4.806 4.740 -0.000 0.000 0.257 98 N C -0.452 175.043 175.510 -0.025 0.000 1.064 98 N CA -0.461 52.574 53.050 -0.026 0.000 0.952 98 N CB 0.623 39.101 38.487 -0.015 0.000 1.093 98 N HN 0.503 nan 8.380 nan 0.000 0.490 99 L N 2.964 124.172 121.223 -0.026 0.000 3.202 99 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 99 L C 1.250 178.106 176.870 -0.022 0.000 1.268 99 L CA 0.023 54.846 54.840 -0.027 0.000 1.034 99 L CB 0.805 42.845 42.059 -0.032 0.000 1.407 99 L HN 0.514 nan 8.230 nan 0.000 0.581 100 S N -0.804 114.886 115.700 -0.017 0.000 2.458 100 S HA 0.167 4.637 4.470 -0.000 0.000 0.223 100 S C 0.904 175.500 174.600 -0.008 0.000 1.019 100 S CA 0.237 58.429 58.200 -0.014 0.000 0.937 100 S CB -0.037 63.156 63.200 -0.012 0.000 0.788 100 S HN 0.456 nan 8.310 nan 0.000 0.511 101 N N 1.875 120.574 118.700 -0.002 0.000 2.524 101 N HA 0.182 4.922 4.740 -0.000 0.000 0.283 101 N C -0.900 174.612 175.510 0.003 0.000 1.142 101 N CA 0.368 53.423 53.050 0.008 0.000 0.984 101 N CB 1.089 39.588 38.487 0.020 0.000 1.155 101 N HN -0.042 nan 8.380 nan 0.000 0.467 102 T N 2.592 117.153 114.554 0.010 0.000 3.149 102 T HA 0.304 4.654 4.350 -0.000 0.000 0.373 102 T C 0.544 175.258 174.700 0.023 0.000 1.364 102 T CA -0.525 61.578 62.100 0.004 0.000 1.110 102 T CB -0.049 68.818 68.868 -0.002 0.000 1.127 102 T HN 0.229 nan 8.240 nan 0.000 0.576 103 I N 2.958 123.547 120.570 0.031 0.000 2.638 103 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 103 I C 0.327 176.491 176.117 0.078 0.000 1.088 103 I CA -0.512 60.829 61.300 0.069 0.000 1.397 103 I CB 1.079 39.122 38.000 0.072 0.000 1.414 103 I HN 0.189 nan 8.210 nan 0.000 0.566 104 V N 5.691 125.669 119.914 0.108 0.000 2.577 104 V HA 0.280 4.400 4.120 -0.000 0.000 0.303 104 V C -0.296 175.856 176.094 0.096 0.000 1.042 104 V CA -0.680 61.657 62.300 0.062 0.000 0.872 104 V CB 2.094 33.897 31.823 -0.033 0.000 0.998 104 V HN 0.672 nan 8.190 nan 0.000 0.423 105 H N 5.879 124.947 119.070 -0.004 0.000 2.511 105 H HA 0.574 5.130 4.556 -0.000 0.000 0.328 105 H C -1.269 173.954 175.328 -0.175 0.000 1.044 105 H CA -0.481 55.485 56.048 -0.138 0.000 1.212 105 H CB 1.477 31.168 29.762 -0.119 0.000 1.428 105 H HN 0.537 nan 8.280 nan 0.000 0.483 106 I N 4.699 124.845 120.570 -0.706 0.000 2.377 106 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 106 I C -0.124 175.665 176.117 -0.547 0.000 0.987 106 I CA -0.413 60.599 61.300 -0.481 0.000 1.185 106 I CB 1.741 39.500 38.000 -0.402 0.000 1.341 106 I HN 0.537 nan 8.210 nan 0.000 0.455 107 D N 8.078 128.315 120.400 -0.272 0.000 2.575 107 D HA 0.218 4.858 4.640 -0.000 0.000 0.250 107 D C -0.427 175.779 176.300 -0.156 0.000 1.279 107 D CA -0.571 53.317 54.000 -0.187 0.000 0.925 107 D CB 1.383 42.184 40.800 0.001 0.000 1.261 107 D HN 0.205 nan 8.370 nan 0.000 0.567 108 M N 1.888 121.348 119.600 -0.233 0.000 2.252 108 M HA 0.057 4.537 4.480 -0.000 0.000 0.329 108 M C -0.123 176.163 176.300 -0.024 0.000 1.101 108 M CA 0.428 55.624 55.300 -0.173 0.000 1.117 108 M CB 0.025 32.398 32.600 -0.378 0.000 1.563 108 M HN 0.265 nan 8.290 nan 0.000 0.445 109 D N 2.430 122.854 120.400 0.040 0.000 2.313 109 D HA 0.427 5.067 4.640 -0.000 0.000 0.239 109 D C 0.599 177.034 176.300 0.226 0.000 1.142 109 D CA 0.153 54.221 54.000 0.114 0.000 0.847 109 D CB 0.787 41.576 40.800 -0.018 0.000 1.082 109 D HN 0.723 nan 8.370 nan 0.000 0.480 110 A N 2.570 125.562 122.820 0.287 0.000 2.783 110 A HA -0.318 4.002 4.320 -0.000 0.000 0.292 110 A C 1.312 179.008 177.584 0.186 0.000 1.495 110 A CA 0.366 52.537 52.037 0.223 0.000 0.787 110 A CB -2.341 16.861 19.000 0.336 0.000 1.017 110 A HN 0.509 nan 8.150 nan 0.000 0.516 111 F N -0.288 119.651 119.950 -0.018 0.000 2.100 111 F HA -0.361 4.165 4.527 -0.000 0.000 0.293 111 F C 2.119 177.936 175.800 0.029 0.000 1.137 111 F CA 2.702 60.696 58.000 -0.011 0.000 1.252 111 F CB -1.022 37.953 39.000 -0.041 0.000 0.934 111 F HN 0.584 nan 8.300 nan 0.000 0.524 112 Y N -0.480 119.545 120.300 -0.460 0.000 2.128 112 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 112 Y C 2.652 178.341 175.900 -0.351 0.000 1.154 112 Y CA 0.568 58.192 58.100 -0.794 0.000 1.149 112 Y CB -1.000 37.035 38.460 -0.708 0.000 0.976 112 Y HN 0.267 nan 8.280 nan 0.000 0.505 113 A N 0.630 123.456 122.820 0.010 0.000 1.851 113 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 113 A C 2.453 180.057 177.584 0.033 0.000 1.195 113 A CA 2.055 54.111 52.037 0.032 0.000 0.622 113 A CB -1.372 17.659 19.000 0.051 0.000 0.831 113 A HN 0.460 nan 8.150 nan 0.000 0.444 114 A N -0.711 122.143 122.820 0.057 0.000 1.884 114 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 114 A C 2.281 179.881 177.584 0.026 0.000 1.197 114 A CA 2.323 54.400 52.037 0.066 0.000 0.637 114 A CB -1.243 17.828 19.000 0.117 0.000 0.827 114 A HN 0.523 nan 8.150 nan 0.000 0.450 115 V N 0.175 120.065 119.914 -0.040 0.000 2.295 115 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 115 V C 2.549 178.645 176.094 0.003 0.000 1.049 115 V CA 2.181 64.455 62.300 -0.044 0.000 1.024 115 V CB -0.744 30.994 31.823 -0.141 0.000 0.648 115 V HN 0.547 nan 8.190 nan 0.000 0.447 116 E N -0.422 119.790 120.200 0.020 0.000 2.204 116 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 116 E C 2.124 178.730 176.600 0.010 0.000 0.990 116 E CA 1.292 57.704 56.400 0.020 0.000 0.821 116 E CB -0.275 29.443 29.700 0.030 0.000 0.750 116 E HN 0.600 nan 8.360 nan 0.000 0.477 117 M N -0.050 119.561 119.600 0.019 0.000 2.200 117 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 117 M C 2.407 178.715 176.300 0.014 0.000 1.066 117 M CA 1.051 56.364 55.300 0.021 0.000 1.127 117 M CB -0.194 32.427 32.600 0.036 0.000 1.379 117 M HN -0.082 nan 8.290 nan 0.000 0.420 118 R N 0.871 121.379 120.500 0.013 0.000 2.096 118 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 118 R C 0.680 176.980 176.300 0.001 0.000 1.127 118 R CA 1.716 57.822 56.100 0.009 0.000 0.968 118 R CB -0.335 29.973 30.300 0.013 0.000 0.861 118 R HN 0.302 nan 8.270 nan 0.000 0.440 119 D N -0.140 120.257 120.400 -0.005 0.000 2.363 119 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 119 D C 0.025 176.317 176.300 -0.014 0.000 0.994 119 D CA 0.698 54.689 54.000 -0.015 0.000 0.890 119 D CB -0.059 40.723 40.800 -0.030 0.000 0.906 119 D HN 0.313 nan 8.370 nan 0.000 0.530 120 N N 0.127 118.822 118.700 -0.008 0.000 2.653 120 N HA 0.064 4.804 4.740 -0.000 0.000 0.261 120 N C -2.136 173.374 175.510 -0.001 0.000 1.216 120 N CA -1.379 51.666 53.050 -0.007 0.000 0.784 120 N CB 1.708 40.188 38.487 -0.011 0.000 1.327 120 N HN -0.283 nan 8.380 nan 0.000 0.539 121 P HA -0.248 nan 4.420 nan 0.000 0.218 121 P C 0.744 178.048 177.300 0.006 0.000 1.150 121 P CA 1.294 64.396 63.100 0.003 0.000 0.841 121 P CB 0.415 32.116 31.700 0.001 0.000 0.784 122 E N 0.436 120.638 120.200 0.003 0.000 2.108 122 E HA -0.182 4.168 4.350 -0.000 0.000 0.203 122 E C 2.122 178.729 176.600 0.011 0.000 1.022 122 E CA 1.157 57.560 56.400 0.005 0.000 0.823 122 E CB -0.974 28.726 29.700 0.001 0.000 0.744 122 E HN 0.439 nan 8.360 nan 0.000 0.456 123 L N 0.159 121.390 121.223 0.013 0.000 2.622 123 L HA -0.042 4.298 4.340 -0.000 0.000 0.233 123 L C 2.580 179.469 176.870 0.032 0.000 1.156 123 L CA 0.761 55.615 54.840 0.023 0.000 0.866 123 L CB -1.300 40.772 42.059 0.022 0.000 0.980 123 L HN 0.053 nan 8.230 nan 0.000 0.448 124 K N 1.327 121.740 120.400 0.023 0.000 2.007 124 K HA -0.354 3.966 4.320 -0.000 0.000 0.231 124 K C 1.573 178.189 176.600 0.025 0.000 1.044 124 K CA 2.779 59.078 56.287 0.021 0.000 0.996 124 K CB -1.949 30.558 32.500 0.012 0.000 0.738 124 K HN 0.587 nan 8.250 nan 0.000 0.447 125 D N 1.337 121.750 120.400 0.022 0.000 2.427 125 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 125 D C 0.516 176.848 176.300 0.053 0.000 1.157 125 D CA 0.117 54.122 54.000 0.008 0.000 0.828 125 D CB -0.115 40.676 40.800 -0.015 0.000 0.974 125 D HN 0.669 nan 8.370 nan 0.000 0.498 126 K N 0.933 121.394 120.400 0.102 0.000 2.139 126 K HA 0.529 4.849 4.320 -0.000 0.000 0.243 126 K C -2.731 174.025 176.600 0.260 0.000 0.983 126 K CA -1.707 54.680 56.287 0.166 0.000 0.890 126 K CB 1.995 34.541 32.500 0.076 0.000 1.090 126 K HN 0.075 nan 8.250 nan 0.000 0.445 127 P HA 0.250 nan 4.420 nan 0.000 0.292 127 P C -0.828 176.445 177.300 -0.045 0.000 1.287 127 P CA -0.299 62.806 63.100 0.007 0.000 0.800 127 P CB 0.598 32.026 31.700 -0.453 0.000 0.945 128 I N -0.020 120.543 120.570 -0.010 0.000 3.322 128 I HA 0.974 5.144 4.170 -0.000 0.000 0.313 128 I C -1.434 174.665 176.117 -0.029 0.000 1.129 128 I CA -1.477 59.810 61.300 -0.022 0.000 0.963 128 I CB 2.243 40.248 38.000 0.009 0.000 1.273 128 I HN 0.408 nan 8.210 nan 0.000 0.473 129 A N 1.272 124.077 122.820 -0.025 0.000 2.608 129 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 129 A C -1.772 175.811 177.584 -0.002 0.000 1.066 129 A CA -0.579 51.444 52.037 -0.023 0.000 0.676 129 A CB 1.630 20.601 19.000 -0.049 0.000 1.277 129 A HN 0.615 nan 8.150 nan 0.000 0.413 130 V N 1.445 121.371 119.914 0.019 0.000 2.350 130 V HA 0.801 4.921 4.120 -0.000 0.000 0.285 130 V C 0.717 176.846 176.094 0.059 0.000 1.014 130 V CA 0.797 63.127 62.300 0.050 0.000 0.831 130 V CB 0.513 32.402 31.823 0.111 0.000 1.000 130 V HN 2.001 nan 8.190 nan 0.000 0.433 131 G N 3.926 112.749 108.800 0.038 0.000 2.552 131 G HA2 0.566 4.526 3.960 -0.000 0.000 0.137 131 G HA3 0.566 4.526 3.960 -0.000 0.000 0.137 131 G C -0.579 174.341 174.900 0.033 0.000 1.135 131 G CA 0.344 45.472 45.100 0.047 0.000 1.047 131 G HN 1.057 nan 8.290 nan 0.000 0.501 132 S N -1.723 113.998 115.700 0.034 0.000 2.794 132 S HA 0.558 5.028 4.470 -0.000 0.000 0.299 132 S C 0.865 175.491 174.600 0.043 0.000 1.179 132 S CA 0.230 58.453 58.200 0.038 0.000 0.838 132 S CB 1.623 64.854 63.200 0.052 0.000 1.206 132 S HN 0.737 nan 8.310 nan 0.000 0.523 133 M N 2.027 121.665 119.600 0.063 0.000 2.374 133 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 133 M C 1.786 178.190 176.300 0.173 0.000 1.067 133 M CA 1.912 57.275 55.300 0.105 0.000 1.103 133 M CB -0.855 31.807 32.600 0.104 0.000 1.402 133 M HN 0.871 nan 8.290 nan 0.000 0.444 134 S N -1.886 113.893 115.700 0.132 0.000 2.535 134 S HA 0.354 4.824 4.470 -0.000 0.000 0.214 134 S C 0.384 175.016 174.600 0.055 0.000 0.980 134 S CA -0.394 57.897 58.200 0.152 0.000 0.907 134 S CB 0.123 63.392 63.200 0.116 0.000 0.790 134 S HN 0.400 nan 8.310 nan 0.000 0.510 135 M N 1.223 120.837 119.600 0.024 0.000 2.342 135 M HA 0.427 4.907 4.480 -0.000 0.000 0.276 135 M C -2.566 173.735 176.300 0.001 0.000 1.054 135 M CA -0.493 54.801 55.300 -0.010 0.000 0.930 135 M CB 1.428 34.032 32.600 0.008 0.000 1.929 135 M HN 0.167 nan 8.290 nan 0.000 0.492 136 L N 3.340 124.546 121.223 -0.027 0.000 2.307 136 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 136 L C 0.700 177.567 176.870 -0.006 0.000 1.023 136 L CA -0.513 54.317 54.840 -0.018 0.000 0.810 136 L CB 1.754 43.781 42.059 -0.054 0.000 1.231 136 L HN 0.869 nan 8.230 nan 0.000 0.423 137 S N 0.368 116.087 115.700 0.031 0.000 2.458 137 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 137 S C 0.435 174.987 174.600 -0.081 0.000 1.019 137 S CA 0.620 58.830 58.200 0.017 0.000 0.937 137 S CB 0.190 63.484 63.200 0.155 0.000 0.788 137 S HN 0.902 nan 8.310 nan 0.000 0.511 138 T N -0.606 113.912 114.554 -0.061 0.000 2.722 138 T HA 0.491 4.841 4.350 -0.000 0.000 0.314 138 T C -1.490 173.173 174.700 -0.061 0.000 1.675 138 T CA -0.965 61.081 62.100 -0.089 0.000 1.003 138 T CB 1.532 70.331 68.868 -0.116 0.000 1.602 138 T HN 0.115 nan 8.240 nan 0.000 0.496 139 S N 0.675 116.328 115.700 -0.079 0.000 2.571 139 S HA 0.673 5.143 4.470 -0.000 0.000 0.284 139 S C -0.300 174.270 174.600 -0.050 0.000 1.128 139 S CA -1.039 57.123 58.200 -0.064 0.000 0.970 139 S CB 1.009 64.157 63.200 -0.087 0.000 1.039 139 S HN 1.156 nan 8.310 nan 0.000 0.485 140 N N 1.404 120.118 118.700 0.023 0.000 2.231 140 N HA 0.030 4.770 4.740 -0.000 0.000 0.223 140 N C 0.368 175.951 175.510 0.122 0.000 1.329 140 N CA -0.112 53.012 53.050 0.124 0.000 0.889 140 N CB -0.335 38.243 38.487 0.151 0.000 1.125 140 N HN 0.688 nan 8.380 nan 0.000 0.447 141 Y N -2.575 117.772 120.300 0.078 0.000 2.352 141 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 141 Y C 2.405 178.399 175.900 0.156 0.000 1.136 141 Y CA 1.569 59.723 58.100 0.090 0.000 1.227 141 Y CB -0.365 38.137 38.460 0.070 0.000 0.991 141 Y HN 0.745 nan 8.280 nan 0.000 0.545 142 H N 0.022 119.220 119.070 0.213 0.000 2.357 142 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 142 H C 2.124 177.620 175.328 0.281 0.000 1.082 142 H CA 1.389 57.561 56.048 0.207 0.000 1.342 142 H CB -0.334 29.534 29.762 0.178 0.000 1.389 142 H HN 0.214 nan 8.280 nan 0.000 0.511 143 A N 0.530 123.388 122.820 0.063 0.000 2.019 143 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 143 A C 2.461 180.100 177.584 0.092 0.000 1.164 143 A CA 1.377 53.402 52.037 -0.019 0.000 0.644 143 A CB -0.412 18.535 19.000 -0.088 0.000 0.805 143 A HN 0.451 nan 8.150 nan 0.000 0.449 144 R N -0.981 119.543 120.500 0.040 0.000 2.115 144 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 144 R C 2.655 178.972 176.300 0.028 0.000 1.111 144 R CA 1.479 57.565 56.100 -0.024 0.000 0.976 144 R CB -0.433 29.764 30.300 -0.171 0.000 0.870 144 R HN 0.521 nan 8.270 nan 0.000 0.445 145 R N 0.314 120.854 120.500 0.067 0.000 2.159 145 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 145 R C 1.664 177.889 176.300 -0.125 0.000 1.131 145 R CA 1.727 57.803 56.100 -0.040 0.000 0.982 145 R CB -1.494 28.762 30.300 -0.073 0.000 0.868 145 R HN 0.227 nan 8.270 nan 0.000 0.453 146 F N -0.298 119.608 119.950 -0.073 0.000 2.804 146 F HA 0.340 4.867 4.527 0.000 0.000 0.303 146 F C 2.073 177.831 175.800 -0.071 0.000 1.154 146 F CA 0.653 58.608 58.000 -0.075 0.000 1.401 146 F CB 0.300 39.235 39.000 -0.108 0.000 1.106 146 F HN 0.446 nan 8.300 nan 0.000 0.568 147 G N -0.306 108.540 108.800 0.077 0.000 2.217 147 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 147 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 147 G C 0.276 175.171 174.900 -0.008 0.000 0.990 147 G CA 0.042 45.153 45.100 0.019 0.000 0.627 147 G HN 0.120 nan 8.290 nan 0.000 0.522 148 V N 1.045 120.960 119.914 0.002 0.000 2.740 148 V HA 0.628 4.748 4.120 -0.000 0.000 0.303 148 V C 0.857 176.905 176.094 -0.076 0.000 1.054 148 V CA 1.225 63.493 62.300 -0.053 0.000 1.106 148 V CB 0.688 32.468 31.823 -0.072 0.000 0.957 148 V HN 1.242 nan 8.190 nan 0.000 0.486 149 R N 2.685 123.130 120.500 -0.092 0.000 2.781 149 R HA 0.871 5.211 4.340 -0.000 0.000 0.269 149 R C -0.176 176.064 176.300 -0.100 0.000 1.025 149 R CA -0.253 55.785 56.100 -0.103 0.000 0.914 149 R CB 0.826 31.071 30.300 -0.092 0.000 1.236 149 R HN 1.546 nan 8.270 nan 0.000 0.465 150 A N -0.129 122.630 122.820 -0.102 0.000 2.466 150 A HA 0.566 4.886 4.320 -0.000 0.000 0.238 150 A C 1.516 179.053 177.584 -0.077 0.000 1.074 150 A CA 1.163 53.146 52.037 -0.090 0.000 0.774 150 A CB -0.494 18.448 19.000 -0.098 0.000 1.015 150 A HN 2.767 nan 8.150 nan 0.000 0.498 151 A N 0.207 122.987 122.820 -0.067 0.000 2.861 151 A HA -0.197 4.123 4.320 -0.000 0.000 0.261 151 A C 0.447 177.976 177.584 -0.092 0.000 1.351 151 A CA 1.676 53.674 52.037 -0.064 0.000 0.904 151 A CB -2.391 16.580 19.000 -0.049 0.000 1.076 151 A HN 1.664 nan 8.150 nan 0.000 0.729 152 M N 0.011 119.545 119.600 -0.110 0.000 2.318 152 M HA 0.568 5.048 4.480 -0.000 0.000 0.347 152 M C -2.677 173.504 176.300 -0.198 0.000 1.175 152 M CA -2.220 52.988 55.300 -0.152 0.000 1.075 152 M CB 1.269 33.783 32.600 -0.143 0.000 1.614 152 M HN 0.023 nan 8.290 nan 0.000 0.456 153 P HA 0.107 nan 4.420 nan 0.000 0.268 153 P C 0.221 177.293 177.300 -0.380 0.000 1.205 153 P CA 0.121 63.000 63.100 -0.368 0.000 0.771 153 P CB 0.666 31.984 31.700 -0.638 0.000 0.858 154 G N 2.862 111.553 108.800 -0.181 0.000 2.459 154 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 154 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 154 G C 1.159 175.995 174.900 -0.107 0.000 1.183 154 G CA 0.825 45.866 45.100 -0.098 0.000 0.776 154 G HN 0.627 nan 8.290 nan 0.000 0.552 155 F N 0.701 120.630 119.950 -0.034 0.000 2.236 155 F HA 0.029 4.556 4.527 -0.000 0.000 0.302 155 F C 2.198 177.981 175.800 -0.028 0.000 1.073 155 F CA 0.820 58.803 58.000 -0.028 0.000 1.336 155 F CB -0.426 38.563 39.000 -0.019 0.000 1.040 155 F HN 0.150 nan 8.300 nan 0.000 0.507 156 I N 0.884 121.036 120.570 -0.697 0.000 2.333 156 I HA -0.106 4.064 4.170 -0.000 0.000 0.246 156 I C 2.874 178.865 176.117 -0.211 0.000 1.106 156 I CA 0.941 61.985 61.300 -0.427 0.000 1.411 156 I CB -0.890 36.778 38.000 -0.554 0.000 1.082 156 I HN 0.293 nan 8.210 nan 0.000 0.420 157 A N 0.753 123.441 122.820 -0.220 0.000 1.978 157 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 157 A C 2.234 179.748 177.584 -0.116 0.000 1.170 157 A CA 1.486 53.435 52.037 -0.146 0.000 0.636 157 A CB -0.342 18.574 19.000 -0.141 0.000 0.810 157 A HN 0.211 nan 8.150 nan 0.000 0.448 158 K N -0.596 119.752 120.400 -0.087 0.000 2.365 158 K HA 0.002 4.322 4.320 -0.000 0.000 0.199 158 K C 1.949 178.525 176.600 -0.039 0.000 1.045 158 K CA 0.386 56.637 56.287 -0.060 0.000 0.962 158 K CB -0.153 32.341 32.500 -0.010 0.000 0.759 158 K HN 0.394 nan 8.250 nan 0.000 0.469 159 R N 0.382 120.867 120.500 -0.025 0.000 2.093 159 R HA 0.057 4.397 4.340 -0.000 0.000 0.224 159 R C 2.241 178.539 176.300 -0.003 0.000 1.101 159 R CA 0.687 56.789 56.100 0.002 0.000 0.979 159 R CB -0.223 30.088 30.300 0.019 0.000 0.877 159 R HN 0.171 nan 8.270 nan 0.000 0.441 160 L N -1.116 120.095 121.223 -0.020 0.000 2.375 160 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 160 L C 1.058 177.939 176.870 0.017 0.000 1.108 160 L CA 0.257 55.110 54.840 0.022 0.000 0.830 160 L CB 0.369 42.442 42.059 0.023 0.000 0.959 160 L HN 0.049 nan 8.230 nan 0.000 0.457 161 C N 0.260 119.485 119.300 -0.125 0.000 3.362 161 C HA 0.359 4.819 4.460 -0.000 0.000 0.276 161 C C -1.552 173.277 174.990 -0.269 0.000 1.102 161 C CA -1.244 57.557 59.018 -0.361 0.000 1.361 161 C CB 0.227 27.545 27.740 -0.703 0.000 1.822 161 C HN 0.063 nan 8.230 nan 0.000 0.538 162 P HA -0.194 nan 4.420 nan 0.000 0.217 162 P C 1.336 178.564 177.300 -0.121 0.000 1.148 162 P CA 1.535 64.575 63.100 -0.100 0.000 0.828 162 P CB 0.032 31.703 31.700 -0.048 0.000 0.783 163 Q N -1.128 118.564 119.800 -0.180 0.000 2.482 163 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 163 Q C 0.505 176.398 176.000 -0.179 0.000 0.961 163 Q CA -0.111 55.600 55.803 -0.153 0.000 0.945 163 Q CB -0.613 28.042 28.738 -0.138 0.000 1.012 163 Q HN 0.181 nan 8.270 nan 0.000 0.515 164 L N 2.075 123.160 121.223 -0.229 0.000 2.534 164 L HA 0.127 4.467 4.340 -0.000 0.000 0.271 164 L C -0.737 176.067 176.870 -0.110 0.000 1.178 164 L CA 0.193 54.914 54.840 -0.199 0.000 0.907 164 L CB 0.362 42.297 42.059 -0.207 0.000 1.164 164 L HN 0.100 nan 8.230 nan 0.000 0.482 165 I N 6.605 127.126 120.570 -0.081 0.000 2.365 165 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 165 I C -0.038 176.054 176.117 -0.041 0.000 1.004 165 I CA 0.236 61.508 61.300 -0.046 0.000 1.311 165 I CB 0.975 38.959 38.000 -0.027 0.000 1.401 165 I HN 0.431 nan 8.210 nan 0.000 0.491 166 I N 6.923 127.475 120.570 -0.031 0.000 2.354 166 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 166 I C -0.631 175.478 176.117 -0.014 0.000 1.007 166 I CA -0.734 60.552 61.300 -0.023 0.000 1.167 166 I CB 1.183 39.172 38.000 -0.019 0.000 1.320 166 I HN 0.156 nan 8.210 nan 0.000 0.458 167 V N 8.801 128.709 119.914 -0.010 0.000 2.465 167 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 167 V C -1.893 174.192 176.094 -0.016 0.000 1.045 167 V CA -1.644 60.648 62.300 -0.014 0.000 0.938 167 V CB 1.339 33.156 31.823 -0.010 0.000 0.986 167 V HN 0.563 nan 8.190 nan 0.000 0.467 168 P HA 0.233 nan 4.420 nan 0.000 0.271 168 P C -2.594 174.641 177.300 -0.108 0.000 1.218 168 P CA -1.417 61.653 63.100 -0.051 0.000 0.780 168 P CB 0.253 31.921 31.700 -0.053 0.000 0.901 169 P HA 0.068 nan 4.420 nan 0.000 0.270 169 P C -0.277 176.659 177.300 -0.606 0.000 1.223 169 P CA 0.136 63.013 63.100 -0.371 0.000 0.785 169 P CB 0.403 31.780 31.700 -0.537 0.000 0.923 170 N N 0.807 118.925 118.700 -0.970 0.000 2.716 170 N HA 0.141 4.881 4.740 -0.000 0.000 0.245 170 N C 0.486 175.155 175.510 -1.402 0.000 1.495 170 N CA -0.393 52.091 53.050 -0.942 0.000 0.759 170 N CB -0.377 37.699 38.487 -0.685 0.000 1.261 170 N HN 0.106 nan 8.380 nan 0.000 0.515 171 F N 0.321 119.912 119.950 -0.599 0.000 2.115 171 F HA -0.199 4.328 4.527 0.000 0.000 0.300 171 F C 1.874 177.469 175.800 -0.342 0.000 1.092 171 F CA 1.143 58.908 58.000 -0.391 0.000 1.245 171 F CB 0.097 39.053 39.000 -0.073 0.000 0.995 171 F HN 0.269 nan 8.300 nan 0.000 0.481 172 D N 0.338 120.658 120.400 -0.133 0.000 2.182 172 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 172 D C 2.110 178.311 176.300 -0.166 0.000 0.986 172 D CA 1.106 55.053 54.000 -0.088 0.000 0.847 172 D CB -0.413 40.346 40.800 -0.069 0.000 0.942 172 D HN 0.323 nan 8.370 nan 0.000 0.467 173 K N 0.053 120.228 120.400 -0.375 0.000 2.211 173 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 173 K C 1.914 178.371 176.600 -0.238 0.000 1.050 173 K CA 0.806 56.883 56.287 -0.349 0.000 0.945 173 K CB 0.044 32.240 32.500 -0.508 0.000 0.732 173 K HN 0.289 nan 8.250 nan 0.000 0.451 174 Y N -0.004 120.200 120.300 -0.160 0.000 2.231 174 Y HA -0.032 4.518 4.550 -0.000 0.000 0.294 174 Y C 2.443 178.403 175.900 0.099 0.000 1.120 174 Y CA 0.325 58.339 58.100 -0.145 0.000 1.141 174 Y CB -0.030 38.272 38.460 -0.264 0.000 1.022 174 Y HN -0.058 nan 8.280 nan 0.000 0.523 175 R N 0.732 121.376 120.500 0.240 0.000 2.103 175 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 175 R C 2.488 178.887 176.300 0.164 0.000 1.142 175 R CA 1.165 57.391 56.100 0.209 0.000 0.960 175 R CB -0.718 29.666 30.300 0.141 0.000 0.858 175 R HN 0.342 nan 8.270 nan 0.000 0.439 176 A N 0.957 123.840 122.820 0.105 0.000 1.842 176 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 176 A C 2.387 180.044 177.584 0.121 0.000 1.206 176 A CA 1.925 54.011 52.037 0.080 0.000 0.630 176 A CB -0.984 18.034 19.000 0.029 0.000 0.839 176 A HN 0.131 nan 8.150 nan 0.000 0.447 177 V N -0.106 119.900 119.914 0.155 0.000 2.453 177 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 177 V C 2.785 179.028 176.094 0.248 0.000 1.068 177 V CA 2.406 64.829 62.300 0.205 0.000 1.070 177 V CB -0.820 31.161 31.823 0.263 0.000 0.664 177 V HN 0.669 nan 8.190 nan 0.000 0.461 178 S N -0.889 114.995 115.700 0.306 0.000 2.383 178 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 178 S C 2.098 176.760 174.600 0.103 0.000 1.026 178 S CA 1.884 60.203 58.200 0.198 0.000 0.981 178 S CB -0.185 63.157 63.200 0.237 0.000 0.818 178 S HN 0.700 nan 8.310 nan 0.000 0.472 179 K N 0.671 121.140 120.400 0.115 0.000 2.025 179 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 179 K C 2.029 178.675 176.600 0.077 0.000 1.049 179 K CA 1.654 57.998 56.287 0.095 0.000 0.933 179 K CB -0.353 32.199 32.500 0.088 0.000 0.714 179 K HN 0.176 nan 8.250 nan 0.000 0.438 180 E N 0.547 120.792 120.200 0.075 0.000 2.114 180 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 180 E C 1.804 178.427 176.600 0.039 0.000 1.008 180 E CA 1.517 57.952 56.400 0.058 0.000 0.810 180 E CB -0.256 29.481 29.700 0.061 0.000 0.739 180 E HN 0.264 nan 8.360 nan 0.000 0.456 181 V N 0.018 119.944 119.914 0.020 0.000 2.488 181 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 181 V C 1.674 177.725 176.094 -0.071 0.000 1.046 181 V CA 1.780 64.057 62.300 -0.039 0.000 1.053 181 V CB -0.243 31.529 31.823 -0.085 0.000 0.679 181 V HN 0.203 nan 8.190 nan 0.000 0.458 182 K N -0.068 120.299 120.400 -0.054 0.000 2.211 182 K HA -0.226 4.094 4.320 -0.000 0.000 0.204 182 K C 2.029 178.687 176.600 0.096 0.000 1.047 182 K CA 2.006 58.259 56.287 -0.057 0.000 0.935 182 K CB -0.151 32.429 32.500 0.133 0.000 0.728 182 K HN 0.633 nan 8.250 nan 0.000 0.452 183 E N 0.805 121.058 120.200 0.089 0.000 2.051 183 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 183 E C 1.946 178.610 176.600 0.106 0.000 0.991 183 E CA 1.024 57.489 56.400 0.109 0.000 0.799 183 E CB -0.048 29.701 29.700 0.080 0.000 0.748 183 E HN 0.259 nan 8.360 nan 0.000 0.449 184 I N 1.002 121.615 120.570 0.070 0.000 2.361 184 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 184 I C 2.128 178.341 176.117 0.160 0.000 1.133 184 I CA 0.890 62.249 61.300 0.098 0.000 1.413 184 I CB -0.160 37.862 38.000 0.037 0.000 1.073 184 I HN 0.157 nan 8.210 nan 0.000 0.424 185 L N 0.275 121.539 121.223 0.068 0.000 2.179 185 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 185 L C 2.855 179.902 176.870 0.295 0.000 1.096 185 L CA 0.782 55.666 54.840 0.074 0.000 0.779 185 L CB -0.659 41.191 42.059 -0.348 0.000 0.922 185 L HN 0.203 nan 8.230 nan 0.000 0.443 186 A N 0.316 123.350 122.820 0.356 0.000 1.986 186 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 186 A C 1.820 179.508 177.584 0.173 0.000 1.171 186 A CA 2.010 54.252 52.037 0.342 0.000 0.640 186 A CB -0.469 18.672 19.000 0.234 0.000 0.811 186 A HN 0.353 nan 8.150 nan 0.000 0.451 187 D N -0.912 119.539 120.400 0.085 0.000 2.116 187 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 187 D C 1.444 177.576 176.300 -0.280 0.000 0.998 187 D CA 1.697 55.612 54.000 -0.142 0.000 0.836 187 D CB -0.467 40.130 40.800 -0.339 0.000 0.951 187 D HN 0.693 nan 8.370 nan 0.000 0.449 188 Y N -0.453 119.814 120.300 -0.056 0.000 2.523 188 Y HA 0.178 4.728 4.550 -0.000 0.000 0.279 188 Y C 0.326 176.222 175.900 -0.006 0.000 1.139 188 Y CA 0.113 58.102 58.100 -0.185 0.000 1.296 188 Y CB 0.548 38.807 38.460 -0.335 0.000 1.045 188 Y HN -0.197 nan 8.280 nan 0.000 0.538 189 D N -0.743 119.786 120.400 0.215 0.000 2.684 189 D HA 0.068 4.708 4.640 -0.000 0.000 0.233 189 D C -2.500 173.918 176.300 0.198 0.000 1.374 189 D CA -1.355 52.765 54.000 0.201 0.000 0.906 189 D CB 0.872 41.804 40.800 0.221 0.000 1.526 189 D HN -0.131 nan 8.370 nan 0.000 0.518 190 P HA -0.108 nan 4.420 nan 0.000 0.227 190 P C 0.284 177.489 177.300 -0.158 0.000 1.145 190 P CA 0.718 63.812 63.100 -0.009 0.000 0.769 190 P CB 0.218 31.921 31.700 0.005 0.000 0.769 191 N N -0.369 118.277 118.700 -0.090 0.000 2.598 191 N HA 0.091 4.831 4.740 -0.000 0.000 0.309 191 N C 0.789 176.261 175.510 -0.063 0.000 1.645 191 N CA -0.659 52.309 53.050 -0.137 0.000 0.936 191 N CB -0.311 38.158 38.487 -0.029 0.000 1.323 191 N HN -0.166 nan 8.380 nan 0.000 0.497 192 F N 0.534 120.513 119.950 0.048 0.000 2.146 192 F HA 0.254 4.781 4.527 0.000 0.000 0.298 192 F C 0.917 176.754 175.800 0.063 0.000 1.096 192 F CA 0.243 58.275 58.000 0.052 0.000 1.275 192 F CB -0.697 38.323 39.000 0.034 0.000 1.008 192 F HN 0.183 nan 8.300 nan 0.000 0.480 193 M N 0.188 120.040 119.600 0.419 0.000 4.035 193 M HA -0.028 4.452 4.480 -0.000 0.000 0.157 193 M C -1.252 175.279 176.300 0.386 0.000 1.530 193 M CA 0.374 55.871 55.300 0.329 0.000 1.093 193 M CB -1.051 31.680 32.600 0.219 0.000 1.345 193 M HN 0.675 nan 8.290 nan 0.000 0.206 194 A N 6.774 129.794 122.820 0.334 0.000 2.320 194 A HA 0.656 4.976 4.320 -0.000 0.000 0.287 194 A C 0.808 178.455 177.584 0.105 0.000 1.181 194 A CA -0.719 51.414 52.037 0.161 0.000 0.831 194 A CB 0.678 19.781 19.000 0.172 0.000 1.102 194 A HN 0.891 nan 8.150 nan 0.000 0.513 195 M N 1.353 120.979 119.600 0.043 0.000 2.248 195 M HA 0.055 4.535 4.480 -0.000 0.000 0.265 195 M C 1.024 177.350 176.300 0.043 0.000 1.079 195 M CA 1.448 56.788 55.300 0.068 0.000 1.150 195 M CB -1.223 31.416 32.600 0.065 0.000 1.366 195 M HN 0.968 nan 8.290 nan 0.000 0.433 196 S N -1.597 114.106 115.700 0.005 0.000 2.656 196 S HA 0.481 4.951 4.470 -0.000 0.000 0.273 196 S C 0.675 175.276 174.600 0.002 0.000 1.168 196 S CA -0.885 57.330 58.200 0.025 0.000 0.817 196 S CB 0.862 64.077 63.200 0.025 0.000 1.146 196 S HN 0.228 nan 8.310 nan 0.000 0.475 197 L N 0.943 122.215 121.223 0.082 0.000 2.137 197 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 197 L C 1.947 178.700 176.870 -0.195 0.000 1.085 197 L CA 2.312 57.212 54.840 0.100 0.000 0.760 197 L CB -0.753 41.547 42.059 0.403 0.000 0.893 197 L HN 0.936 nan 8.230 nan 0.000 0.434 198 D N -1.381 118.822 120.400 -0.329 0.000 2.398 198 D HA 0.044 4.684 4.640 -0.000 0.000 0.210 198 D C 0.385 176.420 176.300 -0.441 0.000 1.094 198 D CA -0.007 53.581 54.000 -0.686 0.000 0.839 198 D CB 0.520 40.856 40.800 -0.774 0.000 0.963 198 D HN 0.378 nan 8.370 nan 0.000 0.506 199 E N -0.277 119.730 120.200 -0.321 0.000 2.359 199 E HA 0.754 5.104 4.350 -0.000 0.000 0.266 199 E C -1.178 175.171 176.600 -0.418 0.000 0.920 199 E CA -1.245 54.923 56.400 -0.387 0.000 0.788 199 E CB 2.533 32.099 29.700 -0.223 0.000 1.279 199 E HN 0.188 nan 8.360 nan 0.000 0.438 200 A N 1.033 123.465 122.820 -0.645 0.000 2.599 200 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 200 A C -2.161 175.072 177.584 -0.584 0.000 1.055 200 A CA -0.700 51.046 52.037 -0.485 0.000 0.683 200 A CB 0.669 19.392 19.000 -0.462 0.000 1.278 200 A HN 0.483 nan 8.150 nan 0.000 0.412 201 Y N -0.245 120.015 120.300 -0.067 0.000 2.457 201 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 201 Y C -0.273 175.646 175.900 0.031 0.000 1.119 201 Y CA -0.772 57.332 58.100 0.007 0.000 1.143 201 Y CB 1.909 40.420 38.460 0.085 0.000 1.230 201 Y HN 0.565 nan 8.280 nan 0.000 0.469 202 L N 1.665 123.009 121.223 0.202 0.000 2.455 202 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 202 L C -0.532 176.419 176.870 0.135 0.000 0.968 202 L CA -0.584 54.348 54.840 0.152 0.000 0.827 202 L CB 2.150 44.242 42.059 0.055 0.000 1.317 202 L HN 0.631 nan 8.230 nan 0.000 0.407 203 N N 2.735 121.516 118.700 0.135 0.000 3.194 203 N HA 0.244 4.984 4.740 -0.000 0.000 0.271 203 N C 1.067 176.638 175.510 0.103 0.000 1.308 203 N CA -0.161 52.952 53.050 0.105 0.000 1.042 203 N CB 0.385 38.935 38.487 0.105 0.000 1.310 203 N HN 0.717 nan 8.380 nan 0.000 0.502 204 I N -0.911 119.715 120.570 0.093 0.000 3.454 204 I HA -0.040 4.130 4.170 -0.000 0.000 0.297 204 I C 1.862 178.043 176.117 0.106 0.000 1.298 204 I CA 0.320 61.692 61.300 0.119 0.000 1.297 204 I CB -0.412 37.643 38.000 0.092 0.000 1.017 204 I HN 0.256 nan 8.210 nan 0.000 0.528 205 T N 1.192 115.788 114.554 0.070 0.000 2.720 205 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 205 T C 1.941 176.660 174.700 0.032 0.000 1.037 205 T CA 1.790 63.913 62.100 0.039 0.000 1.144 205 T CB -0.043 68.843 68.868 0.029 0.000 0.864 205 T HN 0.372 nan 8.240 nan 0.000 0.444 206 K N 0.093 120.525 120.400 0.055 0.000 2.025 206 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 206 K C 2.166 178.784 176.600 0.029 0.000 1.049 206 K CA 1.902 58.214 56.287 0.042 0.000 0.933 206 K CB -1.137 31.400 32.500 0.062 0.000 0.714 206 K HN 0.633 nan 8.250 nan 0.000 0.438 207 H N 1.189 120.250 119.070 -0.015 0.000 2.319 207 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 207 H C 2.034 177.260 175.328 -0.171 0.000 1.097 207 H CA 1.856 57.859 56.048 -0.075 0.000 1.285 207 H CB -0.330 29.428 29.762 -0.007 0.000 1.368 207 H HN 0.032 nan 8.280 nan 0.000 0.495 208 L N 0.096 121.242 121.223 -0.129 0.000 2.127 208 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 208 L C 2.522 179.244 176.870 -0.246 0.000 1.089 208 L CA 1.660 56.379 54.840 -0.203 0.000 0.757 208 L CB -0.376 41.646 42.059 -0.062 0.000 0.899 208 L HN 0.495 nan 8.230 nan 0.000 0.434 209 E N -0.116 119.984 120.200 -0.168 0.000 2.007 209 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 209 E C 2.070 178.569 176.600 -0.169 0.000 0.999 209 E CA 1.499 57.824 56.400 -0.125 0.000 0.811 209 E CB -0.075 29.588 29.700 -0.060 0.000 0.762 209 E HN 0.517 nan 8.360 nan 0.000 0.450 210 E N 0.379 120.463 120.200 -0.194 0.000 2.153 210 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 210 E C 2.142 178.466 176.600 -0.461 0.000 0.988 210 E CA 0.504 56.824 56.400 -0.133 0.000 0.811 210 E CB -0.123 29.602 29.700 0.041 0.000 0.746 210 E HN 0.093 nan 8.360 nan 0.000 0.466 211 R N 0.747 120.666 120.500 -0.969 0.000 2.189 211 R HA -0.167 4.173 4.340 -0.000 0.000 0.223 211 R C 2.530 178.522 176.300 -0.513 0.000 1.092 211 R CA 1.441 56.742 56.100 -1.332 0.000 0.989 211 R CB -0.148 29.388 30.300 -1.274 0.000 0.876 211 R HN 0.201 nan 8.270 nan 0.000 0.457 212 Q N -0.403 119.227 119.800 -0.282 0.000 2.291 212 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 212 Q C 1.098 177.092 176.000 -0.010 0.000 0.976 212 Q CA 1.760 57.498 55.803 -0.108 0.000 0.875 212 Q CB -1.207 27.484 28.738 -0.078 0.000 0.927 212 Q HN 0.745 nan 8.270 nan 0.000 0.450 213 N N -0.864 117.865 118.700 0.049 0.000 2.806 213 N HA 0.457 5.197 4.740 -0.000 0.000 0.315 213 N C -1.244 174.502 175.510 0.393 0.000 1.738 213 N CA -0.551 52.599 53.050 0.166 0.000 0.993 213 N CB 0.020 38.588 38.487 0.135 0.000 1.324 213 N HN 0.465 nan 8.380 nan 0.000 0.493 214 W N 0.717 122.009 121.300 -0.013 0.000 2.538 214 W HA 0.501 5.160 4.660 -0.000 0.000 0.322 214 W C -2.472 174.051 176.519 0.005 0.000 1.028 214 W CA -2.857 54.486 57.345 -0.003 0.000 1.228 214 W CB 1.445 30.909 29.460 0.006 0.000 1.356 214 W HN 0.123 nan 8.180 nan 0.000 0.452 215 P HA 0.088 nan 4.420 nan 0.000 0.265 215 P C 1.104 178.456 177.300 0.088 0.000 1.187 215 P CA 0.797 63.937 63.100 0.067 0.000 0.766 215 P CB 0.645 32.340 31.700 -0.007 0.000 0.820 216 E N 2.831 123.069 120.200 0.064 0.000 2.171 216 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 216 E C 1.358 177.978 176.600 0.035 0.000 0.997 216 E CA 1.904 58.339 56.400 0.059 0.000 0.810 216 E CB -1.207 28.508 29.700 0.026 0.000 0.738 216 E HN 0.766 nan 8.360 nan 0.000 0.467 217 D N -0.564 119.837 120.400 0.001 0.000 2.348 217 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 217 D C 1.707 177.971 176.300 -0.059 0.000 0.970 217 D CA 1.146 55.125 54.000 -0.036 0.000 0.889 217 D CB -0.125 40.647 40.800 -0.048 0.000 0.912 217 D HN 0.455 nan 8.370 nan 0.000 0.524 218 K N 0.179 120.565 120.400 -0.023 0.000 2.444 218 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 218 K C 0.832 177.502 176.600 0.118 0.000 1.024 218 K CA -0.020 56.235 56.287 -0.053 0.000 1.077 218 K CB 0.319 32.717 32.500 -0.169 0.000 0.833 218 K HN -0.022 nan 8.250 nan 0.000 0.517 219 R N -0.599 120.002 120.500 0.168 0.000 2.616 219 R HA 0.175 4.515 4.340 -0.000 0.000 0.427 219 R C -0.449 175.997 176.300 0.242 0.000 1.030 219 R CA -0.217 56.092 56.100 0.349 0.000 1.133 219 R CB 1.358 31.910 30.300 0.421 0.000 1.444 219 R HN -0.118 nan 8.270 nan 0.000 0.578 220 R N 1.009 121.501 120.500 -0.014 0.000 2.387 220 R HA 0.586 4.926 4.340 -0.000 0.000 0.314 220 R C -1.381 174.824 176.300 -0.157 0.000 0.958 220 R CA -0.370 55.702 56.100 -0.047 0.000 0.846 220 R CB 0.273 30.534 30.300 -0.066 0.000 1.147 220 R HN 0.097 nan 8.270 nan 0.000 0.447 221 Y N 0.128 120.443 120.300 0.025 0.000 2.524 221 Y HA 0.752 5.302 4.550 -0.000 0.000 0.344 221 Y C 0.605 176.562 175.900 0.096 0.000 1.012 221 Y CA -1.142 57.040 58.100 0.137 0.000 1.068 221 Y CB 2.139 40.803 38.460 0.339 0.000 1.249 221 Y HN 0.721 nan 8.280 nan 0.000 0.468 222 F N 3.016 123.146 119.950 0.301 0.000 2.415 222 F HA 0.664 5.191 4.527 -0.000 0.000 0.348 222 F C -0.024 175.953 175.800 0.296 0.000 1.119 222 F CA -1.504 56.623 58.000 0.212 0.000 1.069 222 F CB -0.407 38.673 39.000 0.134 0.000 1.124 222 F HN 0.514 nan 8.300 nan 0.000 0.472 223 I N 3.160 123.892 120.570 0.269 0.000 2.754 223 I HA 0.543 4.713 4.170 -0.000 0.000 0.285 223 I C 0.336 176.552 176.117 0.165 0.000 1.166 223 I CA 0.422 61.899 61.300 0.295 0.000 1.417 223 I CB 0.758 38.903 38.000 0.241 0.000 1.382 223 I HN 0.972 nan 8.210 nan 0.000 0.588 283 S N -0.071 115.621 115.700 -0.014 0.000 3.939 283 S HA 0.620 5.090 4.470 -0.000 0.000 0.302 283 S C -0.961 173.575 174.600 -0.107 0.000 1.108 283 S CA -0.546 57.640 58.200 -0.023 0.000 1.225 283 S CB 1.068 64.284 63.200 0.027 0.000 1.467 283 S HN 0.352 nan 8.310 nan 0.000 0.735 284 V N -0.238 119.559 119.914 -0.196 0.000 2.914 284 V HA 0.987 5.107 4.120 -0.000 0.000 0.314 284 V C -0.836 174.989 176.094 -0.449 0.000 1.084 284 V CA -0.734 61.332 62.300 -0.391 0.000 0.963 284 V CB 1.480 32.901 31.823 -0.670 0.000 1.025 284 V HN 0.613 nan 8.190 nan 0.000 0.432 285 V N 3.436 123.051 119.914 -0.499 0.000 2.709 285 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 285 V C -1.195 174.605 176.094 -0.489 0.000 1.062 285 V CA -0.511 61.573 62.300 -0.360 0.000 0.901 285 V CB 1.781 33.521 31.823 -0.137 0.000 1.003 285 V HN 0.778 nan 8.190 nan 0.000 0.425 286 F N 4.346 124.340 119.950 0.074 0.000 2.397 286 F HA 0.764 5.291 4.527 0.000 0.000 0.331 286 F C 1.243 177.083 175.800 0.066 0.000 1.090 286 F CA 0.339 58.373 58.000 0.056 0.000 1.065 286 F CB 1.539 40.590 39.000 0.085 0.000 1.184 286 F HN 0.675 nan 8.300 nan 0.000 0.499 287 G N 0.312 109.243 108.800 0.219 0.000 2.468 287 G HA2 0.280 4.240 3.960 -0.000 0.000 0.264 287 G HA3 0.280 4.240 3.960 -0.000 0.000 0.264 287 G C 0.486 175.453 174.900 0.113 0.000 1.460 287 G CA -0.224 44.951 45.100 0.126 0.000 1.060 287 G HN 0.608 nan 8.290 nan 0.000 0.543 288 T N 0.054 114.638 114.554 0.050 0.000 2.990 288 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 288 T C 1.513 176.201 174.700 -0.020 0.000 1.041 288 T CA 0.519 62.617 62.100 -0.004 0.000 1.010 288 T CB -0.090 68.763 68.868 -0.025 0.000 1.003 288 T HN 0.688 nan 8.240 nan 0.000 0.499 289 S N 1.448 117.146 115.700 -0.003 0.000 2.573 289 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 289 S C 1.747 176.335 174.600 -0.020 0.000 1.346 289 S CA -0.134 58.055 58.200 -0.018 0.000 1.034 289 S CB 0.941 64.131 63.200 -0.016 0.000 0.879 289 S HN 0.291 nan 8.310 nan 0.000 0.528 290 A N 0.843 123.643 122.820 -0.034 0.000 2.019 290 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 290 A C 2.235 179.785 177.584 -0.057 0.000 1.164 290 A CA 1.691 53.705 52.037 -0.038 0.000 0.644 290 A CB -0.970 18.003 19.000 -0.044 0.000 0.805 290 A HN 0.853 nan 8.150 nan 0.000 0.449 291 Q N -0.022 119.746 119.800 -0.053 0.000 2.050 291 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 291 Q C 1.954 177.930 176.000 -0.041 0.000 0.980 291 Q CA 2.004 57.773 55.803 -0.057 0.000 0.840 291 Q CB -0.180 28.529 28.738 -0.049 0.000 0.898 291 Q HN 0.635 nan 8.270 nan 0.000 0.424 292 E N -0.562 119.634 120.200 -0.006 0.000 2.107 292 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 292 E C 2.054 178.629 176.600 -0.042 0.000 0.982 292 E CA 1.176 57.599 56.400 0.040 0.000 0.809 292 E CB -0.471 29.296 29.700 0.112 0.000 0.756 292 E HN 0.363 nan 8.360 nan 0.000 0.459 293 V N 0.532 120.417 119.914 -0.048 0.000 2.407 293 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 293 V C 2.201 178.106 176.094 -0.316 0.000 1.055 293 V CA 1.443 63.682 62.300 -0.103 0.000 1.049 293 V CB -0.229 31.619 31.823 0.043 0.000 0.662 293 V HN 0.028 nan 8.190 nan 0.000 0.455 294 V N 0.043 119.807 119.914 -0.251 0.000 2.453 294 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 294 V C 2.611 178.531 176.094 -0.290 0.000 1.048 294 V CA 2.426 64.554 62.300 -0.288 0.000 1.049 294 V CB -0.741 30.971 31.823 -0.185 0.000 0.672 294 V HN 0.590 nan 8.190 nan 0.000 0.457 295 K N -0.202 120.061 120.400 -0.229 0.000 2.103 295 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 295 K C 2.223 178.542 176.600 -0.467 0.000 1.048 295 K CA 1.890 58.067 56.287 -0.183 0.000 0.930 295 K CB -0.047 32.444 32.500 -0.015 0.000 0.716 295 K HN 0.601 nan 8.250 nan 0.000 0.444 296 E N 0.679 120.333 120.200 -0.910 0.000 2.028 296 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 296 E C 2.022 178.211 176.600 -0.685 0.000 0.984 296 E CA 0.940 56.425 56.400 -1.525 0.000 0.800 296 E CB -0.054 28.889 29.700 -1.263 0.000 0.758 296 E HN 0.257 nan 8.360 nan 0.000 0.448 297 I N 0.796 121.002 120.570 -0.607 0.000 2.185 297 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 297 I C 2.770 178.687 176.117 -0.334 0.000 1.088 297 I CA 1.406 62.380 61.300 -0.543 0.000 1.347 297 I CB -0.283 37.312 38.000 -0.676 0.000 1.041 297 I HN 0.151 nan 8.210 nan 0.000 0.415 298 R N -0.114 120.219 120.500 -0.278 0.000 2.062 298 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 298 R C 2.359 178.582 176.300 -0.128 0.000 1.136 298 R CA 1.736 57.729 56.100 -0.178 0.000 0.948 298 R CB -0.647 29.578 30.300 -0.126 0.000 0.845 298 R HN 0.208 nan 8.270 nan 0.000 0.430 299 F N 2.071 121.884 119.950 -0.229 0.000 2.063 299 F HA -0.314 4.213 4.527 0.000 0.000 0.298 299 F C 2.299 178.011 175.800 -0.147 0.000 1.105 299 F CA 1.742 59.664 58.000 -0.130 0.000 1.215 299 F CB -0.121 38.860 39.000 -0.031 0.000 0.972 299 F HN -0.123 nan 8.300 nan 0.000 0.483 300 R N 0.379 120.767 120.500 -0.187 0.000 2.080 300 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 300 R C 2.327 178.490 176.300 -0.229 0.000 1.137 300 R CA 2.276 58.234 56.100 -0.235 0.000 0.943 300 R CB -0.850 29.367 30.300 -0.140 0.000 0.846 300 R HN 0.392 nan 8.270 nan 0.000 0.431 301 I N 0.655 121.115 120.570 -0.184 0.000 2.145 301 I HA -0.352 3.818 4.170 -0.000 0.000 0.244 301 I C 2.664 178.689 176.117 -0.152 0.000 1.075 301 I CA 1.654 62.867 61.300 -0.146 0.000 1.332 301 I CB -0.403 37.509 38.000 -0.147 0.000 1.033 301 I HN 0.356 nan 8.210 nan 0.000 0.410 302 E N 0.636 120.715 120.200 -0.202 0.000 2.007 302 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 302 E C 2.251 178.719 176.600 -0.219 0.000 0.999 302 E CA 1.134 57.421 56.400 -0.187 0.000 0.811 302 E CB -0.023 29.559 29.700 -0.196 0.000 0.762 302 E HN 0.336 nan 8.360 nan 0.000 0.450 303 Q N 0.380 119.952 119.800 -0.381 0.000 2.242 303 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 303 Q C 1.976 177.879 176.000 -0.160 0.000 0.992 303 Q CA 1.765 57.367 55.803 -0.336 0.000 0.889 303 Q CB -0.246 28.174 28.738 -0.530 0.000 0.913 303 Q HN 0.310 nan 8.270 nan 0.000 0.422 304 K N -0.278 120.045 120.400 -0.129 0.000 2.099 304 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 304 K C 1.736 178.317 176.600 -0.032 0.000 1.047 304 K CA 1.502 57.755 56.287 -0.056 0.000 0.963 304 K CB 0.290 32.769 32.500 -0.034 0.000 0.759 304 K HN 0.253 nan 8.250 nan 0.000 0.451 305 T N -3.365 111.169 114.554 -0.034 0.000 3.010 305 T HA 0.160 4.510 4.350 -0.000 0.000 0.257 305 T C 0.513 175.211 174.700 -0.003 0.000 1.020 305 T CA 0.555 62.655 62.100 -0.001 0.000 0.938 305 T CB 0.435 69.321 68.868 0.030 0.000 1.049 305 T HN 0.285 nan 8.240 nan 0.000 0.522 306 T N 0.961 115.496 114.554 -0.032 0.000 6.424 306 T HA -0.147 4.203 4.350 -0.000 0.000 0.279 306 T C 0.025 174.713 174.700 -0.020 0.000 2.176 306 T CA 0.924 63.006 62.100 -0.031 0.000 3.628 306 T CB -2.198 66.663 68.868 -0.012 0.000 1.165 306 T HN 0.584 nan 8.240 nan 0.000 1.080 307 L N 2.410 123.632 121.223 -0.003 0.000 2.343 307 L HA 0.663 5.003 4.340 -0.000 0.000 0.275 307 L C 1.135 177.992 176.870 -0.022 0.000 1.056 307 L CA -0.775 54.075 54.840 0.017 0.000 0.804 307 L CB 1.110 43.223 42.059 0.090 0.000 1.203 307 L HN 0.335 nan 8.230 nan 0.000 0.440 308 T N -0.457 114.079 114.554 -0.030 0.000 2.934 308 T HA 0.823 5.173 4.350 -0.000 0.000 0.283 308 T C -0.221 174.443 174.700 -0.061 0.000 1.005 308 T CA -0.538 61.527 62.100 -0.059 0.000 1.041 308 T CB 2.083 70.909 68.868 -0.071 0.000 1.042 308 T HN 0.795 nan 8.240 nan 0.000 0.505 309 A N 1.035 123.805 122.820 -0.083 0.000 2.564 309 A HA 0.835 5.155 4.320 -0.000 0.000 0.288 309 A C -0.425 177.107 177.584 -0.087 0.000 1.164 309 A CA -0.946 51.032 52.037 -0.097 0.000 0.712 309 A CB 1.569 20.484 19.000 -0.141 0.000 1.303 309 A HN 0.884 nan 8.150 nan 0.000 0.418 310 S N -1.191 114.461 115.700 -0.080 0.000 2.599 310 S HA 0.897 5.367 4.470 -0.000 0.000 0.294 310 S C -0.472 174.094 174.600 -0.057 0.000 1.094 310 S CA 0.059 58.230 58.200 -0.049 0.000 0.931 310 S CB 1.848 65.043 63.200 -0.009 0.000 1.093 310 S HN 1.850 nan 8.310 nan 0.000 0.488 311 A N 0.589 123.392 122.820 -0.029 0.000 2.539 311 A HA 0.877 5.197 4.320 -0.000 0.000 0.296 311 A C -0.406 177.198 177.584 0.033 0.000 1.073 311 A CA -0.626 51.394 52.037 -0.029 0.000 0.700 311 A CB 1.506 20.450 19.000 -0.094 0.000 1.296 311 A HN 0.982 nan 8.150 nan 0.000 0.405 312 G N 0.255 109.094 108.800 0.065 0.000 2.461 312 G HA2 0.607 4.567 3.960 -0.000 0.000 0.323 312 G HA3 0.607 4.567 3.960 -0.000 0.000 0.323 312 G C -0.919 174.006 174.900 0.041 0.000 1.229 312 G CA -0.476 44.677 45.100 0.088 0.000 0.941 312 G HN 0.657 nan 8.290 nan 0.000 0.477 313 I N 1.618 122.183 120.570 -0.008 0.000 2.382 313 I HA 0.666 4.836 4.170 -0.000 0.000 0.286 313 I C 0.232 176.307 176.117 -0.070 0.000 1.002 313 I CA -0.531 60.743 61.300 -0.043 0.000 1.135 313 I CB 1.770 39.720 38.000 -0.083 0.000 1.288 313 I HN 0.646 nan 8.210 nan 0.000 0.448 314 A N 6.850 129.645 122.820 -0.042 0.000 2.599 314 A HA 0.695 5.015 4.320 -0.000 0.000 0.290 314 A C -2.549 175.010 177.584 -0.041 0.000 1.101 314 A CA -1.155 50.839 52.037 -0.071 0.000 0.674 314 A CB 1.218 20.161 19.000 -0.095 0.000 1.277 314 A HN 0.424 nan 8.150 nan 0.000 0.419 315 P HA -0.064 nan 4.420 nan 0.000 0.221 315 P C -0.085 177.203 177.300 -0.019 0.000 1.145 315 P CA 1.664 64.743 63.100 -0.035 0.000 0.795 315 P CB 0.053 31.727 31.700 -0.044 0.000 0.775 316 N N -5.311 113.379 118.700 -0.016 0.000 2.927 316 N HA 0.072 4.812 4.740 -0.000 0.000 0.248 316 N C 0.225 175.727 175.510 -0.014 0.000 1.443 316 N CA -0.392 52.649 53.050 -0.015 0.000 0.870 316 N CB 0.355 38.833 38.487 -0.014 0.000 1.444 316 N HN -0.411 nan 8.380 nan 0.000 0.519 317 T N 0.550 115.058 114.554 -0.077 0.000 2.565 317 T HA -0.232 4.118 4.350 -0.000 0.000 0.265 317 T C 1.770 176.461 174.700 -0.015 0.000 1.082 317 T CA 2.251 64.246 62.100 -0.175 0.000 1.173 317 T CB -0.365 68.258 68.868 -0.408 0.000 0.864 317 T HN 0.536 nan 8.240 nan 0.000 0.425 318 M N 0.400 119.995 119.600 -0.008 0.000 2.073 318 M HA -0.123 4.357 4.480 -0.000 0.000 0.258 318 M C 2.223 178.561 176.300 0.063 0.000 1.070 318 M CA 1.876 57.201 55.300 0.042 0.000 1.103 318 M CB -0.558 32.067 32.600 0.042 0.000 1.321 318 M HN 0.296 nan 8.290 nan 0.000 0.405 319 L N -0.148 121.102 121.223 0.044 0.000 2.046 319 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 319 L C 2.766 179.649 176.870 0.021 0.000 1.077 319 L CA 1.221 56.078 54.840 0.028 0.000 0.747 319 L CB -1.188 40.837 42.059 -0.057 0.000 0.896 319 L HN 0.398 nan 8.230 nan 0.000 0.432 320 A N 0.299 123.154 122.820 0.059 0.000 1.865 320 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 320 A C 2.424 180.068 177.584 0.100 0.000 1.191 320 A CA 2.022 54.125 52.037 0.110 0.000 0.623 320 A CB -0.511 18.620 19.000 0.219 0.000 0.826 320 A HN 0.309 nan 8.150 nan 0.000 0.444 321 K N -0.402 120.020 120.400 0.037 0.000 2.147 321 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 321 K C 1.741 178.277 176.600 -0.106 0.000 1.049 321 K CA 1.376 57.480 56.287 -0.304 0.000 0.936 321 K CB -0.193 32.087 32.500 -0.366 0.000 0.722 321 K HN 0.269 nan 8.250 nan 0.000 0.446 322 V N 0.408 120.340 119.914 0.031 0.000 2.453 322 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 322 V C 2.272 178.460 176.094 0.157 0.000 1.048 322 V CA 1.427 63.792 62.300 0.108 0.000 1.049 322 V CB -0.217 31.744 31.823 0.229 0.000 0.672 322 V HN 0.497 nan 8.190 nan 0.000 0.457 323 C N 0.456 119.849 119.300 0.156 0.000 2.457 323 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 323 C C 3.138 178.217 174.990 0.148 0.000 1.309 323 C CA 1.051 60.180 59.018 0.186 0.000 1.735 323 C CB -1.086 26.763 27.740 0.181 0.000 1.992 323 C HN 0.736 nan 8.230 nan 0.000 0.493 324 S N 0.665 116.436 115.700 0.117 0.000 2.493 324 S HA -0.206 4.264 4.470 -0.000 0.000 0.243 324 S C 0.905 175.556 174.600 0.085 0.000 0.991 324 S CA 2.081 60.353 58.200 0.120 0.000 0.957 324 S CB -0.479 62.861 63.200 0.233 0.000 0.756 324 S HN 0.652 nan 8.310 nan 0.000 0.521 325 D N 0.562 121.000 120.400 0.064 0.000 2.423 325 D HA 0.225 4.865 4.640 -0.000 0.000 0.208 325 D C 1.682 178.000 176.300 0.029 0.000 1.068 325 D CA 0.182 54.209 54.000 0.044 0.000 0.860 325 D CB 0.076 40.890 40.800 0.024 0.000 0.992 325 D HN 0.388 nan 8.370 nan 0.000 0.504 326 K N 0.695 121.107 120.400 0.020 0.000 2.044 326 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 326 K C 0.679 177.272 176.600 -0.012 0.000 1.049 326 K CA 1.512 57.767 56.287 -0.052 0.000 0.927 326 K CB 0.011 32.385 32.500 -0.212 0.000 0.713 326 K HN 0.096 nan 8.250 nan 0.000 0.443 327 N N -0.593 118.133 118.700 0.043 0.000 2.200 327 N HA 0.022 4.762 4.740 -0.000 0.000 0.224 327 N C 0.233 175.768 175.510 0.042 0.000 1.179 327 N CA -0.229 52.851 53.050 0.050 0.000 0.877 327 N CB 0.606 39.142 38.487 0.082 0.000 1.072 327 N HN 0.036 nan 8.380 nan 0.000 0.519 328 K N 1.789 122.219 120.400 0.051 0.000 2.527 328 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 328 K C -2.026 174.589 176.600 0.025 0.000 0.978 328 K CA 1.576 57.899 56.287 0.059 0.000 0.892 328 K CB -0.965 31.597 32.500 0.103 0.000 1.104 328 K HN 0.207 nan 8.250 nan 0.000 0.508 329 P HA 0.193 nan 4.420 nan 0.000 0.284 329 P C -1.271 175.945 177.300 -0.140 0.000 1.432 329 P CA -0.170 62.817 63.100 -0.189 0.000 0.929 329 P CB 0.803 32.282 31.700 -0.370 0.000 1.158 330 N N 2.030 120.661 118.700 -0.116 0.000 2.738 330 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 330 N C -0.237 175.251 175.510 -0.038 0.000 1.047 330 N CA 0.378 53.381 53.050 -0.078 0.000 0.707 330 N CB -0.852 37.583 38.487 -0.088 0.000 0.937 330 N HN 0.608 nan 8.380 nan 0.000 0.545 331 G N -0.213 108.575 108.800 -0.019 0.000 2.866 331 G HA2 0.679 4.639 3.960 -0.000 0.000 0.289 331 G HA3 0.679 4.639 3.960 -0.000 0.000 0.289 331 G C -1.483 173.430 174.900 0.022 0.000 1.396 331 G CA -0.439 44.668 45.100 0.011 0.000 0.848 331 G HN 0.393 nan 8.290 nan 0.000 0.515 332 Q N -1.660 118.169 119.800 0.049 0.000 2.482 332 Q HA 0.652 4.992 4.340 -0.000 0.000 0.286 332 Q C -2.335 173.740 176.000 0.126 0.000 1.007 332 Q CA -1.104 54.734 55.803 0.058 0.000 0.801 332 Q CB 2.739 31.475 28.738 -0.003 0.000 1.455 332 Q HN 0.672 nan 8.270 nan 0.000 0.398 333 Y N 0.393 120.686 120.300 -0.011 0.000 2.441 333 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 333 Y C -1.623 174.249 175.900 -0.048 0.000 1.061 333 Y CA -0.359 57.736 58.100 -0.008 0.000 1.032 333 Y CB 2.548 41.026 38.460 0.030 0.000 1.266 333 Y HN 0.899 nan 8.280 nan 0.000 0.441 334 Q N 5.263 124.633 119.800 -0.716 0.000 2.351 334 Q HA 0.731 5.071 4.340 -0.000 0.000 0.273 334 Q C -1.816 173.810 176.000 -0.623 0.000 1.077 334 Q CA -0.950 54.562 55.803 -0.485 0.000 0.843 334 Q CB 1.851 30.406 28.738 -0.305 0.000 1.367 334 Q HN 0.821 nan 8.270 nan 0.000 0.449 335 I N 3.650 124.013 120.570 -0.345 0.000 2.476 335 I HA 0.237 4.407 4.170 -0.000 0.000 0.281 335 I C -0.424 175.586 176.117 -0.179 0.000 1.040 335 I CA -0.582 60.554 61.300 -0.274 0.000 1.094 335 I CB 1.457 39.256 38.000 -0.334 0.000 1.219 335 I HN 0.624 nan 8.210 nan 0.000 0.450 336 L N 7.373 128.511 121.223 -0.141 0.000 2.516 336 L HA 0.011 4.351 4.340 -0.000 0.000 0.288 336 L C -1.317 175.507 176.870 -0.076 0.000 1.246 336 L CA -0.891 53.890 54.840 -0.098 0.000 0.844 336 L CB 0.091 42.104 42.059 -0.076 0.000 1.106 336 L HN 0.385 nan 8.230 nan 0.000 0.509 337 P HA -0.056 nan 4.420 nan 0.000 0.250 337 P C -0.799 176.476 177.300 -0.041 0.000 1.239 337 P CA 0.541 63.612 63.100 -0.049 0.000 0.756 337 P CB -0.288 31.387 31.700 -0.042 0.000 1.013 338 N N -1.160 117.516 118.700 -0.040 0.000 2.443 338 N HA 0.155 4.895 4.740 -0.000 0.000 0.293 338 N C 0.794 176.285 175.510 -0.032 0.000 1.159 338 N CA -0.795 52.235 53.050 -0.032 0.000 0.904 338 N CB 1.670 40.141 38.487 -0.027 0.000 1.214 338 N HN -0.178 nan 8.380 nan 0.000 0.513 339 R N 0.008 120.489 120.500 -0.031 0.000 2.120 339 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 339 R C 1.721 178.005 176.300 -0.027 0.000 1.123 339 R CA 1.557 57.636 56.100 -0.034 0.000 0.975 339 R CB -0.015 30.260 30.300 -0.041 0.000 0.866 339 R HN 0.646 nan 8.270 nan 0.000 0.446 340 Q N 0.322 120.110 119.800 -0.020 0.000 2.079 340 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 340 Q C 1.834 177.838 176.000 0.007 0.000 0.974 340 Q CA 2.023 57.819 55.803 -0.010 0.000 0.840 340 Q CB -0.277 28.456 28.738 -0.008 0.000 0.898 340 Q HN 0.424 nan 8.270 nan 0.000 0.430 341 A N -0.528 122.294 122.820 0.004 0.000 1.883 341 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 341 A C 2.296 179.907 177.584 0.045 0.000 1.186 341 A CA 1.827 53.876 52.037 0.018 0.000 0.624 341 A CB -1.066 17.923 19.000 -0.017 0.000 0.822 341 A HN 0.276 nan 8.150 nan 0.000 0.444 342 V N -0.730 119.192 119.914 0.014 0.000 2.233 342 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 342 V C 2.603 178.747 176.094 0.083 0.000 1.050 342 V CA 2.456 64.777 62.300 0.034 0.000 1.010 342 V CB -0.646 31.174 31.823 -0.007 0.000 0.637 342 V HN 0.557 nan 8.190 nan 0.000 0.444 343 M N 0.097 119.713 119.600 0.028 0.000 2.088 343 M HA -0.221 4.259 4.480 -0.000 0.000 0.256 343 M C 1.836 178.163 176.300 0.045 0.000 1.071 343 M CA 1.837 57.142 55.300 0.008 0.000 1.097 343 M CB -1.165 31.418 32.600 -0.028 0.000 1.315 343 M HN 0.345 nan 8.290 nan 0.000 0.406 344 D N -1.459 118.980 120.400 0.065 0.000 2.265 344 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 344 D C 1.823 178.201 176.300 0.131 0.000 0.977 344 D CA 1.018 55.064 54.000 0.077 0.000 0.871 344 D CB -0.222 40.626 40.800 0.080 0.000 0.925 344 D HN 0.381 nan 8.370 nan 0.000 0.485 345 F N 0.514 120.469 119.950 0.009 0.000 2.243 345 F HA 0.017 4.544 4.527 -0.000 0.000 0.287 345 F C 2.059 177.852 175.800 -0.012 0.000 1.067 345 F CA 0.153 58.163 58.000 0.017 0.000 1.304 345 F CB -0.106 38.927 39.000 0.055 0.000 1.087 345 F HN -0.258 nan 8.300 nan 0.000 0.513 346 I N 1.926 122.602 120.570 0.177 0.000 2.423 346 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 346 I C 1.476 177.559 176.117 -0.056 0.000 1.151 346 I CA 1.100 62.423 61.300 0.039 0.000 1.421 346 I CB -1.464 36.576 38.000 0.066 0.000 1.079 346 I HN 0.076 nan 8.210 nan 0.000 0.431 347 K N 0.725 121.098 120.400 -0.044 0.000 2.401 347 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 347 K C 0.823 177.367 176.600 -0.093 0.000 1.018 347 K CA 0.551 56.804 56.287 -0.056 0.000 0.981 347 K CB -0.473 32.006 32.500 -0.035 0.000 0.933 347 K HN 0.436 nan 8.250 nan 0.000 0.477 348 D N -1.603 118.747 120.400 -0.083 0.000 3.046 348 D HA -0.159 4.481 4.640 -0.000 0.000 0.210 348 D C 0.090 176.305 176.300 -0.142 0.000 1.124 348 D CA 1.351 55.293 54.000 -0.098 0.000 0.986 348 D CB -1.157 39.588 40.800 -0.092 0.000 1.118 348 D HN 0.607 nan 8.370 nan 0.000 0.416 349 L N 1.306 122.425 121.223 -0.173 0.000 2.325 349 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 349 L C -2.253 174.532 176.870 -0.142 0.000 1.089 349 L CA -1.101 53.607 54.840 -0.220 0.000 0.836 349 L CB 0.679 42.567 42.059 -0.284 0.000 1.184 349 L HN -0.341 nan 8.230 nan 0.000 0.444 350 P HA -0.084 nan 4.420 nan 0.000 0.256 350 P C 0.892 178.148 177.300 -0.074 0.000 1.173 350 P CA 0.265 63.312 63.100 -0.088 0.000 0.768 350 P CB 0.401 32.053 31.700 -0.080 0.000 0.758 351 I N 4.749 125.278 120.570 -0.068 0.000 2.236 351 I HA -0.282 3.888 4.170 -0.000 0.000 0.249 351 I C 2.072 178.169 176.117 -0.033 0.000 1.102 351 I CA 1.806 63.069 61.300 -0.063 0.000 1.365 351 I CB -0.227 37.720 38.000 -0.088 0.000 1.051 351 I HN 0.207 nan 8.210 nan 0.000 0.420 352 R N 0.760 121.244 120.500 -0.027 0.000 2.237 352 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 352 R C 1.820 178.119 176.300 -0.003 0.000 1.080 352 R CA 1.101 57.197 56.100 -0.006 0.000 0.995 352 R CB -0.278 30.016 30.300 -0.010 0.000 0.875 352 R HN 0.223 nan 8.270 nan 0.000 0.462 353 K N -0.203 120.184 120.400 -0.020 0.000 2.432 353 K HA 0.078 4.398 4.320 -0.000 0.000 0.196 353 K C -0.015 176.590 176.600 0.008 0.000 1.038 353 K CA 0.240 56.517 56.287 -0.017 0.000 0.986 353 K CB 0.158 32.631 32.500 -0.045 0.000 0.782 353 K HN 0.032 nan 8.250 nan 0.000 0.485 354 V N 1.708 121.632 119.914 0.017 0.000 2.649 354 V HA 0.028 4.148 4.120 -0.000 0.000 0.292 354 V C 0.663 176.804 176.094 0.078 0.000 1.055 354 V CA -0.444 61.880 62.300 0.041 0.000 1.023 354 V CB 1.556 33.390 31.823 0.018 0.000 0.992 354 V HN 0.078 nan 8.190 nan 0.000 0.480 355 S N 3.291 119.047 115.700 0.093 0.000 2.423 355 S HA 0.493 4.963 4.470 -0.000 0.000 0.302 355 S C 0.946 175.664 174.600 0.196 0.000 1.143 355 S CA 0.559 58.826 58.200 0.112 0.000 1.080 355 S CB -0.574 62.678 63.200 0.087 0.000 1.081 355 S HN 1.327 nan 8.310 nan 0.000 0.522 356 G N 4.702 113.609 108.800 0.179 0.000 3.110 356 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.205 356 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.205 356 G C -0.123 174.895 174.900 0.198 0.000 1.019 356 G CA -0.544 44.667 45.100 0.185 0.000 0.826 356 G HN 0.596 nan 8.290 nan 0.000 0.481 357 I N 3.645 124.357 120.570 0.236 0.000 2.406 357 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 357 I C 1.508 177.690 176.117 0.109 0.000 1.101 357 I CA -0.001 61.417 61.300 0.196 0.000 1.334 357 I CB -0.107 37.981 38.000 0.148 0.000 1.421 357 I HN 0.172 nan 8.210 nan 0.000 0.513 358 G N 4.818 113.674 108.800 0.093 0.000 2.494 358 G HA2 0.372 4.332 3.960 -0.000 0.000 0.270 358 G HA3 0.372 4.332 3.960 -0.000 0.000 0.270 358 G C 0.969 175.898 174.900 0.049 0.000 1.423 358 G CA 0.331 45.466 45.100 0.059 0.000 1.055 358 G HN 0.559 nan 8.290 nan 0.000 0.536 359 K N -1.438 118.984 120.400 0.036 0.000 2.228 359 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 359 K C 2.412 179.033 176.600 0.036 0.000 1.051 359 K CA 1.431 57.735 56.287 0.028 0.000 0.960 359 K CB -0.590 31.921 32.500 0.018 0.000 0.743 359 K HN 0.265 nan 8.250 nan 0.000 0.458 360 V N 1.565 121.508 119.914 0.047 0.000 2.255 360 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 360 V C 3.033 179.180 176.094 0.087 0.000 1.038 360 V CA 2.428 64.764 62.300 0.060 0.000 1.008 360 V CB -0.093 31.766 31.823 0.060 0.000 0.645 360 V HN 0.809 nan 8.190 nan 0.000 0.449 361 T N -1.689 112.929 114.554 0.108 0.000 3.007 361 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 361 T C 1.680 176.440 174.700 0.099 0.000 1.107 361 T CA 1.727 63.916 62.100 0.147 0.000 1.118 361 T CB -0.268 68.718 68.868 0.198 0.000 0.889 361 T HN 0.618 nan 8.240 nan 0.000 0.506 362 E N 0.927 121.167 120.200 0.067 0.000 2.072 362 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 362 E C 2.259 178.877 176.600 0.030 0.000 0.985 362 E CA 0.976 57.394 56.400 0.031 0.000 0.801 362 E CB -0.145 29.567 29.700 0.021 0.000 0.750 362 E HN 0.620 nan 8.360 nan 0.000 0.452 363 K N -0.110 120.317 120.400 0.044 0.000 2.148 363 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 363 K C 2.190 178.827 176.600 0.062 0.000 1.050 363 K CA 1.139 57.451 56.287 0.041 0.000 0.942 363 K CB 0.048 32.570 32.500 0.037 0.000 0.724 363 K HN 0.165 nan 8.250 nan 0.000 0.446 364 M N 0.487 120.148 119.600 0.101 0.000 2.123 364 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 364 M C 2.067 178.456 176.300 0.147 0.000 1.069 364 M CA 1.359 56.752 55.300 0.154 0.000 1.133 364 M CB -0.203 32.557 32.600 0.267 0.000 1.356 364 M HN 0.157 nan 8.290 nan 0.000 0.415 365 L N -0.080 121.202 121.223 0.097 0.000 2.141 365 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 365 L C 2.502 179.375 176.870 0.005 0.000 1.094 365 L CA 1.130 55.980 54.840 0.017 0.000 0.763 365 L CB -0.724 41.257 42.059 -0.129 0.000 0.908 365 L HN 0.343 nan 8.230 nan 0.000 0.437 366 K N 0.585 120.990 120.400 0.009 0.000 2.211 366 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 366 K C 2.114 178.721 176.600 0.011 0.000 1.050 366 K CA 1.029 57.316 56.287 0.001 0.000 0.945 366 K CB 0.047 32.548 32.500 0.001 0.000 0.732 366 K HN 0.267 nan 8.250 nan 0.000 0.451 367 A N 1.332 124.170 122.820 0.029 0.000 1.877 367 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 367 A C 1.932 179.531 177.584 0.024 0.000 1.186 367 A CA 1.137 53.191 52.037 0.028 0.000 0.620 367 A CB -0.582 18.443 19.000 0.041 0.000 0.822 367 A HN 0.314 nan 8.150 nan 0.000 0.443 368 L N -1.104 120.141 121.223 0.037 0.000 2.549 368 L HA 0.049 4.389 4.340 -0.000 0.000 0.229 368 L C 1.655 178.529 176.870 0.008 0.000 1.158 368 L CA 0.665 55.523 54.840 0.030 0.000 0.842 368 L CB -0.681 41.411 42.059 0.056 0.000 0.952 368 L HN 0.664 nan 8.230 nan 0.000 0.452 369 G N 0.553 109.353 108.800 0.001 0.000 2.144 369 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 369 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 369 G C 0.088 174.976 174.900 -0.019 0.000 0.988 369 G CA -0.438 44.657 45.100 -0.009 0.000 0.659 369 G HN 0.271 nan 8.290 nan 0.000 0.522 370 I N 1.196 121.749 120.570 -0.028 0.000 2.315 370 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 370 I C 1.069 177.154 176.117 -0.053 0.000 1.006 370 I CA -0.897 60.373 61.300 -0.050 0.000 1.265 370 I CB 0.972 38.919 38.000 -0.087 0.000 1.387 370 I HN -0.081 nan 8.210 nan 0.000 0.475 371 I N 2.906 123.445 120.570 -0.051 0.000 4.228 371 I HA 0.055 4.225 4.170 -0.000 0.000 0.298 371 I C 1.182 177.264 176.117 -0.059 0.000 1.206 371 I CA 0.722 61.992 61.300 -0.050 0.000 1.322 371 I CB -0.106 37.871 38.000 -0.040 0.000 1.411 371 I HN 0.558 nan 8.210 nan 0.000 0.454 372 T N -2.399 112.120 114.554 -0.057 0.000 2.889 372 T HA 0.272 4.622 4.350 -0.000 0.000 0.278 372 T C 1.125 175.790 174.700 -0.058 0.000 0.995 372 T CA -0.356 61.706 62.100 -0.063 0.000 0.966 372 T CB 1.943 70.776 68.868 -0.059 0.000 1.237 372 T HN 0.091 nan 8.240 nan 0.000 0.591 373 C N 0.468 119.735 119.300 -0.056 0.000 2.446 373 C HA 0.052 4.512 4.460 -0.000 0.000 0.279 373 C C 2.993 177.986 174.990 0.006 0.000 1.366 373 C CA 0.948 59.945 59.018 -0.035 0.000 1.763 373 C CB -1.513 26.204 27.740 -0.038 0.000 1.929 373 C HN 1.016 nan 8.230 nan 0.000 0.509 374 T N 0.749 115.303 114.554 0.001 0.000 2.777 374 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 374 T C 1.621 176.364 174.700 0.072 0.000 1.040 374 T CA 1.350 63.474 62.100 0.041 0.000 1.141 374 T CB -0.196 68.680 68.868 0.014 0.000 0.868 374 T HN 0.629 nan 8.240 nan 0.000 0.444 375 E N 0.634 120.846 120.200 0.020 0.000 2.051 375 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 375 E C 2.106 178.706 176.600 0.001 0.000 0.991 375 E CA 0.784 57.187 56.400 0.005 0.000 0.799 375 E CB -0.268 29.420 29.700 -0.021 0.000 0.748 375 E HN 0.210 nan 8.360 nan 0.000 0.449 376 L N 0.257 121.470 121.223 -0.017 0.000 2.042 376 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 376 L C 2.253 179.145 176.870 0.037 0.000 1.076 376 L CA 1.708 56.518 54.840 -0.049 0.000 0.749 376 L CB -0.509 41.489 42.059 -0.103 0.000 0.893 376 L HN 0.175 nan 8.230 nan 0.000 0.432 377 Y N 0.223 120.505 120.300 -0.031 0.000 2.145 377 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 377 Y C 2.598 178.500 175.900 0.003 0.000 1.145 377 Y CA 2.128 60.228 58.100 -0.000 0.000 1.148 377 Y CB -0.477 37.981 38.460 -0.003 0.000 0.981 377 Y HN 0.343 nan 8.280 nan 0.000 0.507 378 Q N -0.352 119.435 119.800 -0.021 0.000 2.173 378 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 378 Q C 1.628 177.536 176.000 -0.153 0.000 0.989 378 Q CA 1.747 57.479 55.803 -0.118 0.000 0.872 378 Q CB -0.174 28.558 28.738 -0.010 0.000 0.909 378 Q HN 0.618 nan 8.270 nan 0.000 0.420 379 Q N 0.198 119.940 119.800 -0.097 0.000 2.322 379 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 379 Q C 1.352 177.310 176.000 -0.070 0.000 0.923 379 Q CA 0.068 55.829 55.803 -0.070 0.000 0.949 379 Q CB 0.185 28.904 28.738 -0.031 0.000 1.039 379 Q HN 0.455 nan 8.270 nan 0.000 0.496 380 R N -0.389 120.031 120.500 -0.134 0.000 2.261 380 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 380 R C 1.631 177.850 176.300 -0.134 0.000 1.141 380 R CA 1.230 57.277 56.100 -0.088 0.000 1.001 380 R CB -0.375 29.831 30.300 -0.156 0.000 0.866 380 R HN 0.102 nan 8.270 nan 0.000 0.468 381 A N 2.015 124.750 122.820 -0.141 0.000 1.844 381 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 381 A C 2.191 179.698 177.584 -0.128 0.000 1.221 381 A CA 0.524 52.470 52.037 -0.152 0.000 0.607 381 A CB -0.525 18.403 19.000 -0.119 0.000 0.878 381 A HN 0.281 nan 8.150 nan 0.000 0.451 382 L N 0.035 121.218 121.223 -0.068 0.000 2.043 382 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 382 L C 2.461 179.343 176.870 0.021 0.000 1.075 382 L CA 1.585 56.409 54.840 -0.027 0.000 0.752 382 L CB -0.416 41.645 42.059 0.002 0.000 0.891 382 L HN 0.443 nan 8.230 nan 0.000 0.432 383 L N -0.492 120.783 121.223 0.087 0.000 2.079 383 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 383 L C 2.718 179.672 176.870 0.140 0.000 1.081 383 L CA 1.524 56.542 54.840 0.298 0.000 0.752 383 L CB -0.664 41.625 42.059 0.384 0.000 0.896 383 L HN 0.409 nan 8.230 nan 0.000 0.433 384 S N -0.398 115.114 115.700 -0.315 0.000 2.474 384 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 384 S C 1.763 176.179 174.600 -0.307 0.000 0.997 384 S CA 0.716 58.396 58.200 -0.865 0.000 0.949 384 S CB -0.333 62.127 63.200 -1.232 0.000 0.766 384 S HN 0.395 nan 8.310 nan 0.000 0.517 385 L N -0.164 120.975 121.223 -0.141 0.000 2.477 385 L HA 0.355 4.695 4.340 -0.000 0.000 0.220 385 L C 1.870 178.715 176.870 -0.042 0.000 1.106 385 L CA 0.384 55.181 54.840 -0.072 0.000 0.851 385 L CB -0.100 41.914 42.059 -0.076 0.000 0.994 385 L HN 0.277 nan 8.230 nan 0.000 0.462 386 L N -1.959 119.246 121.223 -0.030 0.000 2.609 386 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 386 L C -0.188 176.475 176.870 -0.344 0.000 1.087 386 L CA -0.004 54.708 54.840 -0.214 0.000 0.874 386 L CB 0.376 42.222 42.059 -0.356 0.000 1.114 386 L HN -0.000 nan 8.230 nan 0.000 0.488 387 F N -0.591 119.466 119.950 0.178 0.000 2.611 387 F HA 0.339 4.866 4.527 -0.000 0.000 0.324 387 F C 0.810 176.757 175.800 0.245 0.000 1.061 387 F CA -1.208 56.918 58.000 0.210 0.000 0.954 387 F CB 1.430 40.591 39.000 0.268 0.000 1.301 387 F HN -0.225 nan 8.300 nan 0.000 0.482 388 S N 0.107 116.020 115.700 0.355 0.000 2.558 388 S HA 0.225 4.695 4.470 -0.000 0.000 0.288 388 S C 1.087 175.777 174.600 0.151 0.000 1.318 388 S CA 0.051 58.363 58.200 0.187 0.000 1.056 388 S CB 0.910 64.150 63.200 0.067 0.000 0.853 388 S HN 0.881 nan 8.310 nan 0.000 0.505 389 E N 2.314 122.550 120.200 0.061 0.000 2.187 389 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 389 E C 1.926 178.199 176.600 -0.546 0.000 1.004 389 E CA 2.297 58.566 56.400 -0.218 0.000 0.813 389 E CB -1.994 27.576 29.700 -0.217 0.000 0.736 389 E HN 0.935 nan 8.360 nan 0.000 0.468 390 T N -0.112 114.245 114.554 -0.329 0.000 2.857 390 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 390 T C 2.374 176.917 174.700 -0.262 0.000 1.048 390 T CA 1.128 63.040 62.100 -0.314 0.000 1.139 390 T CB -0.079 68.651 68.868 -0.229 0.000 0.874 390 T HN 0.410 nan 8.240 nan 0.000 0.455 391 S N 1.193 116.754 115.700 -0.231 0.000 2.329 391 S HA -0.056 4.414 4.470 -0.000 0.000 0.215 391 S C 1.922 176.254 174.600 -0.447 0.000 1.031 391 S CA 1.183 59.147 58.200 -0.393 0.000 0.985 391 S CB -0.578 62.404 63.200 -0.364 0.000 0.917 391 S HN 0.843 nan 8.310 nan 0.000 0.441 392 W N 1.765 122.973 121.300 -0.154 0.000 2.421 392 W HA -0.114 4.546 4.660 0.000 0.000 0.270 392 W C 1.482 178.140 176.519 0.232 0.000 1.233 392 W CA 1.046 58.454 57.345 0.106 0.000 1.226 392 W CB -0.979 28.645 29.460 0.274 0.000 1.121 392 W HN 0.403 nan 8.180 nan 0.000 0.579 393 H N -0.372 118.411 119.070 -0.478 0.000 2.357 393 H HA -0.153 4.403 4.556 0.000 0.000 0.301 393 H C 1.986 177.318 175.328 0.006 0.000 1.082 393 H CA 2.654 58.499 56.048 -0.338 0.000 1.342 393 H CB -1.051 28.433 29.762 -0.464 0.000 1.389 393 H HN 0.173 nan 8.280 nan 0.000 0.511 394 Y N 0.321 120.546 120.300 -0.125 0.000 2.089 394 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 394 Y C 2.030 178.004 175.900 0.123 0.000 1.139 394 Y CA 1.713 59.729 58.100 -0.140 0.000 1.123 394 Y CB -1.072 37.233 38.460 -0.258 0.000 0.980 394 Y HN 0.215 nan 8.280 nan 0.000 0.493 395 F N -0.885 119.087 119.950 0.038 0.000 2.147 395 F HA -0.330 4.197 4.527 0.000 0.000 0.301 395 F C 2.301 178.149 175.800 0.079 0.000 1.084 395 F CA 0.775 58.763 58.000 -0.020 0.000 1.268 395 F CB -0.456 38.594 39.000 0.084 0.000 1.009 395 F HN 0.239 nan 8.300 nan 0.000 0.486 396 L N -0.057 121.421 121.223 0.426 0.000 2.056 396 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 396 L C 2.375 179.395 176.870 0.251 0.000 1.078 396 L CA 1.861 56.925 54.840 0.374 0.000 0.749 396 L CB -1.041 41.288 42.059 0.451 0.000 0.901 396 L HN 0.140 nan 8.230 nan 0.000 0.433 397 H N -1.367 117.727 119.070 0.040 0.000 2.321 397 H HA -0.150 4.406 4.556 0.000 0.000 0.300 397 H C 2.185 177.490 175.328 -0.039 0.000 1.087 397 H CA 1.569 57.605 56.048 -0.020 0.000 1.319 397 H CB 0.147 29.896 29.762 -0.022 0.000 1.379 397 H HN 0.268 nan 8.280 nan 0.000 0.501 398 I N 1.101 121.703 120.570 0.054 0.000 2.163 398 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 398 I C 2.803 178.927 176.117 0.012 0.000 1.085 398 I CA 1.503 62.788 61.300 -0.024 0.000 1.347 398 I CB -0.719 37.197 38.000 -0.141 0.000 1.044 398 I HN 0.257 nan 8.210 nan 0.000 0.408 399 S N 0.213 115.946 115.700 0.054 0.000 2.419 399 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 399 S C 1.760 176.351 174.600 -0.014 0.000 1.019 399 S CA 1.103 59.345 58.200 0.070 0.000 0.982 399 S CB -0.805 62.526 63.200 0.220 0.000 0.789 399 S HN 0.476 nan 8.310 nan 0.000 0.490 400 L N 0.872 122.083 121.223 -0.020 0.000 2.607 400 L HA 0.370 4.710 4.340 -0.000 0.000 0.228 400 L C 1.587 178.412 176.870 -0.076 0.000 1.123 400 L CA 0.209 54.986 54.840 -0.104 0.000 0.890 400 L CB -0.295 41.696 42.059 -0.113 0.000 1.103 400 L HN 0.554 nan 8.230 nan 0.000 0.468 401 G N 0.963 109.747 108.800 -0.026 0.000 2.198 401 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 401 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 401 G C 0.111 175.005 174.900 -0.011 0.000 1.025 401 G CA 0.130 45.230 45.100 0.001 0.000 0.769 401 G HN 0.250 nan 8.290 nan 0.000 0.507 402 L N -0.646 120.568 121.223 -0.015 0.000 2.416 402 L HA 0.847 5.187 4.340 -0.000 0.000 0.262 402 L C 0.999 177.910 176.870 0.068 0.000 1.093 402 L CA -0.124 54.707 54.840 -0.016 0.000 0.801 402 L CB 1.688 43.663 42.059 -0.140 0.000 1.191 402 L HN 0.562 nan 8.230 nan 0.000 0.459 403 G N -0.679 108.168 108.800 0.079 0.000 2.325 403 G HA2 0.179 4.139 3.960 -0.000 0.000 0.297 403 G HA3 0.179 4.139 3.960 -0.000 0.000 0.297 403 G C -1.411 173.511 174.900 0.036 0.000 1.448 403 G CA -0.793 44.354 45.100 0.078 0.000 0.838 403 G HN 0.437 nan 8.290 nan 0.000 0.579 404 S N -0.576 115.123 115.700 -0.002 0.000 2.553 404 S HA 0.335 4.805 4.470 -0.000 0.000 0.293 404 S C 1.495 176.077 174.600 -0.030 0.000 1.296 404 S CA 1.004 59.186 58.200 -0.031 0.000 1.046 404 S CB 0.872 64.004 63.200 -0.114 0.000 0.810 404 S HN 1.581 nan 8.310 nan 0.000 0.505 405 T N -2.290 112.273 114.554 0.014 0.000 3.041 405 T HA 0.163 4.513 4.350 -0.000 0.000 0.276 405 T C -0.025 174.728 174.700 0.089 0.000 0.948 405 T CA -0.264 61.854 62.100 0.030 0.000 0.885 405 T CB -0.165 68.722 68.868 0.032 0.000 1.175 405 T HN 0.800 nan 8.240 nan 0.000 0.529 406 H N 1.366 120.422 119.070 -0.024 0.000 2.589 406 H HA 0.541 5.097 4.556 -0.000 0.000 0.335 406 H C -1.091 174.225 175.328 -0.020 0.000 1.019 406 H CA -1.082 54.959 56.048 -0.012 0.000 1.213 406 H CB 1.074 30.833 29.762 -0.005 0.000 1.472 406 H HN 0.133 nan 8.280 nan 0.000 0.508 407 L N 6.326 127.496 121.223 -0.089 0.000 2.342 407 L HA 0.098 4.438 4.340 -0.000 0.000 0.285 407 L C 1.197 177.849 176.870 -0.365 0.000 1.095 407 L CA -0.503 54.230 54.840 -0.178 0.000 0.843 407 L CB 0.591 42.655 42.059 0.008 0.000 1.201 407 L HN 0.713 nan 8.230 nan 0.000 0.445 408 T N -0.053 114.225 114.554 -0.460 0.000 2.724 408 T HA 0.277 4.627 4.350 -0.000 0.000 0.324 408 T C 0.716 175.334 174.700 -0.136 0.000 1.071 408 T CA -0.508 61.371 62.100 -0.369 0.000 1.061 408 T CB 0.479 69.208 68.868 -0.232 0.000 0.990 408 T HN 0.691 nan 8.240 nan 0.000 0.543 409 R N -0.182 120.278 120.500 -0.067 0.000 2.641 409 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 409 R C 0.658 176.941 176.300 -0.028 0.000 1.074 409 R CA 0.127 56.209 56.100 -0.030 0.000 1.133 409 R CB -1.465 28.830 30.300 -0.008 0.000 1.029 409 R HN 1.161 nan 8.270 nan 0.000 0.488 410 D N 1.231 121.617 120.400 -0.025 0.000 2.383 410 D HA 0.403 5.043 4.640 -0.000 0.000 0.275 410 D C 1.105 177.395 176.300 -0.016 0.000 1.344 410 D CA 0.417 54.409 54.000 -0.014 0.000 0.984 410 D CB -0.122 40.667 40.800 -0.018 0.000 1.104 410 D HN 0.982 nan 8.370 nan 0.000 0.524 411 G N 0.458 109.250 108.800 -0.014 0.000 2.518 411 G HA2 0.491 4.451 3.960 -0.000 0.000 0.284 411 G HA3 0.491 4.451 3.960 -0.000 0.000 0.284 411 G C 0.502 175.386 174.900 -0.027 0.000 1.362 411 G CA 0.623 45.712 45.100 -0.018 0.000 1.065 411 G HN 1.104 nan 8.290 nan 0.000 0.561 412 E N -1.164 119.015 120.200 -0.034 0.000 2.281 412 E HA 0.621 4.971 4.350 -0.000 0.000 0.262 412 E C 0.172 176.721 176.600 -0.085 0.000 0.933 412 E CA -1.017 55.346 56.400 -0.062 0.000 0.809 412 E CB 0.782 30.447 29.700 -0.059 0.000 1.242 412 E HN 0.704 nan 8.360 nan 0.000 0.418 413 R N 0.600 121.005 120.500 -0.158 0.000 2.351 413 R HA 0.173 4.513 4.340 -0.000 0.000 0.318 413 R C -0.083 176.082 176.300 -0.224 0.000 1.055 413 R CA 0.009 55.984 56.100 -0.209 0.000 0.968 413 R CB 0.211 30.317 30.300 -0.325 0.000 0.974 413 R HN 0.439 nan 8.270 nan 0.000 0.439 414 K N 1.239 121.608 120.400 -0.051 0.000 2.400 414 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 414 K C -0.324 176.451 176.600 0.292 0.000 1.033 414 K CA 0.529 56.875 56.287 0.098 0.000 1.021 414 K CB 0.607 33.152 32.500 0.075 0.000 0.808 414 K HN 0.752 nan 8.250 nan 0.000 0.505 415 S N -1.386 114.446 115.700 0.220 0.000 2.643 415 S HA 0.507 4.976 4.470 -0.000 0.000 0.266 415 S C -1.498 173.226 174.600 0.208 0.000 1.130 415 S CA -1.155 57.266 58.200 0.368 0.000 0.817 415 S CB 0.959 64.285 63.200 0.211 0.000 1.107 415 S HN -0.003 nan 8.310 nan 0.000 0.471 416 M N 2.371 122.118 119.600 0.244 0.000 2.284 416 M HA 0.587 5.067 4.480 -0.000 0.000 0.281 416 M C -1.284 175.083 176.300 0.113 0.000 1.083 416 M CA -0.039 55.349 55.300 0.145 0.000 0.965 416 M CB 1.805 34.505 32.600 0.165 0.000 1.717 416 M HN 1.295 nan 8.290 nan 0.000 0.479 417 S N 3.335 119.077 115.700 0.069 0.000 2.740 417 S HA 0.977 5.447 4.470 -0.000 0.000 0.300 417 S C -1.378 173.248 174.600 0.043 0.000 1.147 417 S CA -0.682 57.552 58.200 0.057 0.000 0.871 417 S CB 2.395 65.624 63.200 0.048 0.000 1.173 417 S HN 0.633 nan 8.310 nan 0.000 0.510 418 V N 1.303 121.244 119.914 0.045 0.000 2.817 418 V HA 0.666 4.786 4.120 -0.000 0.000 0.303 418 V C -1.492 174.633 176.094 0.051 0.000 1.151 418 V CA -0.590 61.736 62.300 0.044 0.000 0.929 418 V CB 1.549 33.403 31.823 0.051 0.000 1.030 418 V HN 1.145 nan 8.190 nan 0.000 0.427 419 E N 3.836 124.065 120.200 0.049 0.000 2.352 419 E HA 0.815 5.165 4.350 -0.000 0.000 0.280 419 E C -1.445 175.187 176.600 0.054 0.000 0.930 419 E CA -1.265 55.166 56.400 0.051 0.000 0.765 419 E CB 2.758 32.476 29.700 0.031 0.000 1.219 419 E HN 0.552 nan 8.360 nan 0.000 0.434 420 R N 1.031 121.571 120.500 0.066 0.000 2.744 420 R HA 0.584 4.924 4.340 -0.000 0.000 0.279 420 R C -0.868 175.369 176.300 -0.105 0.000 0.977 420 R CA -0.954 55.190 56.100 0.073 0.000 0.906 420 R CB 2.571 32.997 30.300 0.210 0.000 1.197 420 R HN 0.548 nan 8.270 nan 0.000 0.463 421 T N 2.131 116.604 114.554 -0.136 0.000 2.952 421 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 421 T C -1.037 173.518 174.700 -0.243 0.000 1.024 421 T CA -0.277 61.589 62.100 -0.390 0.000 1.029 421 T CB 0.665 69.432 68.868 -0.169 0.000 1.094 421 T HN 0.452 nan 8.240 nan 0.000 0.515 422 F N -1.842 118.115 119.950 0.011 0.000 2.799 422 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 422 F C -0.392 175.402 175.800 -0.009 0.000 1.155 422 F CA -1.441 56.561 58.000 0.005 0.000 0.916 422 F CB 0.537 39.539 39.000 0.003 0.000 1.294 422 F HN 0.384 nan 8.300 nan 0.000 0.447 423 S N 0.835 116.717 115.700 0.303 0.000 2.549 423 S HA 0.069 4.538 4.470 -0.000 0.000 0.286 423 S C -0.002 174.750 174.600 0.254 0.000 1.314 423 S CA -0.159 58.147 58.200 0.176 0.000 1.062 423 S CB -0.001 63.257 63.200 0.096 0.000 0.865 423 S HN 0.818 nan 8.310 nan 0.000 0.498 424 E N 3.143 123.446 120.200 0.170 0.000 3.142 424 E HA -0.146 4.204 4.350 -0.000 0.000 0.276 424 E C -0.822 175.849 176.600 0.119 0.000 0.887 424 E CA 0.741 57.240 56.400 0.165 0.000 0.975 424 E CB 0.205 29.945 29.700 0.067 0.000 0.937 424 E HN 0.504 nan 8.360 nan 0.000 0.516 425 I N 5.050 125.698 120.570 0.130 0.000 2.448 425 I HA 0.109 4.279 4.170 -0.000 0.000 0.281 425 I C 0.220 176.348 176.117 0.019 0.000 1.027 425 I CA -0.623 60.660 61.300 -0.029 0.000 1.111 425 I CB 1.107 38.952 38.000 -0.260 0.000 1.236 425 I HN 0.556 nan 8.210 nan 0.000 0.452 426 N N 4.758 123.463 118.700 0.008 0.000 2.184 426 N HA 0.044 4.784 4.740 -0.000 0.000 0.206 426 N C 0.143 175.660 175.510 0.011 0.000 1.151 426 N CA -0.308 52.754 53.050 0.019 0.000 0.878 426 N CB 0.377 38.880 38.487 0.027 0.000 1.014 426 N HN 0.349 nan 8.380 nan 0.000 0.512 427 K N 0.647 121.046 120.400 -0.002 0.000 2.285 427 K HA 0.490 4.810 4.320 -0.000 0.000 0.286 427 K C 0.905 177.518 176.600 0.021 0.000 1.072 427 K CA -0.128 56.165 56.287 0.010 0.000 0.913 427 K CB 1.012 33.514 32.500 0.004 0.000 1.067 427 K HN 0.109 nan 8.250 nan 0.000 0.479 428 A N 4.088 126.939 122.820 0.052 0.000 1.903 428 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 428 A C 2.204 179.932 177.584 0.239 0.000 1.191 428 A CA 2.519 54.618 52.037 0.103 0.000 0.638 428 A CB -1.081 18.026 19.000 0.177 0.000 0.823 428 A HN 0.922 nan 8.150 nan 0.000 0.451 429 E N -1.236 119.085 120.200 0.201 0.000 2.070 429 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 429 E C 2.046 178.747 176.600 0.168 0.000 1.004 429 E CA 2.977 59.496 56.400 0.198 0.000 0.805 429 E CB -1.536 28.215 29.700 0.085 0.000 0.744 429 E HN 0.990 nan 8.360 nan 0.000 0.451 430 E N 0.454 120.697 120.200 0.073 0.000 2.077 430 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 430 E C 2.118 178.710 176.600 -0.014 0.000 0.989 430 E CA 1.468 57.871 56.400 0.005 0.000 0.800 430 E CB -0.712 28.959 29.700 -0.049 0.000 0.746 430 E HN 0.777 nan 8.360 nan 0.000 0.452 431 Q N -1.226 118.554 119.800 -0.032 0.000 2.170 431 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 431 Q C 2.015 177.981 176.000 -0.056 0.000 0.976 431 Q CA 1.672 57.418 55.803 -0.095 0.000 0.858 431 Q CB -0.291 28.346 28.738 -0.168 0.000 0.907 431 Q HN 0.796 nan 8.270 nan 0.000 0.433 432 Y N -0.761 119.580 120.300 0.068 0.000 2.439 432 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 432 Y C 2.627 178.603 175.900 0.127 0.000 1.130 432 Y CA 0.978 59.171 58.100 0.156 0.000 1.254 432 Y CB 0.108 38.663 38.460 0.157 0.000 1.000 432 Y HN 0.081 nan 8.280 nan 0.000 0.554 433 S N -0.062 115.733 115.700 0.158 0.000 2.371 433 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 433 S C 2.048 176.636 174.600 -0.020 0.000 1.036 433 S CA 0.417 58.633 58.200 0.027 0.000 0.965 433 S CB -0.491 62.708 63.200 -0.001 0.000 0.845 433 S HN 0.439 nan 8.310 nan 0.000 0.475 434 L N 1.640 122.846 121.223 -0.029 0.000 2.189 434 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 434 L C 2.505 179.390 176.870 0.025 0.000 1.097 434 L CA 2.024 56.837 54.840 -0.044 0.000 0.764 434 L CB -1.508 40.474 42.059 -0.128 0.000 0.900 434 L HN 0.628 nan 8.230 nan 0.000 0.436 435 C N -0.010 119.337 119.300 0.077 0.000 2.500 435 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 435 C C 3.160 178.214 174.990 0.108 0.000 1.288 435 C CA 1.556 60.675 59.018 0.168 0.000 1.710 435 C CB -0.741 27.182 27.740 0.305 0.000 2.052 435 C HN 0.685 nan 8.230 nan 0.000 0.488 436 Q N 0.564 120.280 119.800 -0.139 0.000 2.133 436 Q HA -0.313 4.027 4.340 -0.000 0.000 0.208 436 Q C 1.712 177.564 176.000 -0.247 0.000 0.991 436 Q CA 2.539 57.958 55.803 -0.639 0.000 0.867 436 Q CB -0.976 27.302 28.738 -0.766 0.000 0.911 436 Q HN 0.893 nan 8.270 nan 0.000 0.417 437 E N 0.137 120.263 120.200 -0.124 0.000 2.023 437 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 437 E C 2.240 178.836 176.600 -0.007 0.000 1.003 437 E CA 1.275 57.640 56.400 -0.057 0.000 0.809 437 E CB -0.304 29.378 29.700 -0.030 0.000 0.755 437 E HN 0.641 nan 8.360 nan 0.000 0.449 438 L N 0.601 121.844 121.223 0.032 0.000 1.997 438 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 438 L C 2.770 179.678 176.870 0.064 0.000 1.074 438 L CA 1.133 56.010 54.840 0.062 0.000 0.763 438 L CB -0.809 41.305 42.059 0.092 0.000 0.890 438 L HN 0.348 nan 8.230 nan 0.000 0.434 439 C N -1.095 118.256 119.300 0.085 0.000 2.413 439 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 439 C C 3.367 178.391 174.990 0.057 0.000 1.248 439 C CA 1.356 60.436 59.018 0.104 0.000 1.742 439 C CB -0.752 27.112 27.740 0.207 0.000 2.017 439 C HN 0.586 nan 8.230 nan 0.000 0.481 440 S N 0.351 116.057 115.700 0.010 0.000 2.368 440 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 440 S C 2.148 176.758 174.600 0.016 0.000 1.030 440 S CA 2.210 60.408 58.200 -0.002 0.000 0.999 440 S CB -0.319 62.858 63.200 -0.039 0.000 0.844 440 S HN 0.741 nan 8.310 nan 0.000 0.459 441 E N 1.518 121.731 120.200 0.021 0.000 2.017 441 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 441 E C 1.972 178.595 176.600 0.038 0.000 0.997 441 E CA 1.571 57.987 56.400 0.028 0.000 0.804 441 E CB -1.430 28.290 29.700 0.033 0.000 0.757 441 E HN 0.458 nan 8.360 nan 0.000 0.448 442 L N 0.881 122.133 121.223 0.048 0.000 2.064 442 L HA -0.144 4.196 4.340 -0.000 0.000 0.216 442 L C 2.738 179.643 176.870 0.059 0.000 1.077 442 L CA 2.700 57.575 54.840 0.057 0.000 0.766 442 L CB -0.971 41.127 42.059 0.065 0.000 0.890 442 L HN 0.404 nan 8.230 nan 0.000 0.435 443 A N -1.405 121.446 122.820 0.053 0.000 1.902 443 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 443 A C 2.178 179.788 177.584 0.045 0.000 1.181 443 A CA 1.895 53.962 52.037 0.050 0.000 0.623 443 A CB -0.511 18.515 19.000 0.043 0.000 0.818 443 A HN 0.691 nan 8.150 nan 0.000 0.443 444 Q N -0.589 119.233 119.800 0.036 0.000 2.083 444 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 444 Q C 1.238 177.258 176.000 0.034 0.000 0.969 444 Q CA 1.202 57.023 55.803 0.031 0.000 0.838 444 Q CB -0.163 28.589 28.738 0.023 0.000 0.900 444 Q HN 0.600 nan 8.270 nan 0.000 0.436 445 D N 0.592 121.014 120.400 0.037 0.000 2.264 445 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 445 D C 1.702 178.028 176.300 0.043 0.000 0.966 445 D CA 0.646 54.667 54.000 0.035 0.000 0.864 445 D CB 0.202 41.022 40.800 0.033 0.000 0.933 445 D HN 0.118 nan 8.370 nan 0.000 0.499 446 L N 1.071 122.330 121.223 0.059 0.000 2.209 446 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 446 L C 2.636 179.547 176.870 0.067 0.000 1.094 446 L CA 1.512 56.403 54.840 0.084 0.000 0.790 446 L CB -0.869 41.252 42.059 0.103 0.000 0.932 446 L HN -0.027 nan 8.230 nan 0.000 0.447 447 Q N -0.238 119.592 119.800 0.050 0.000 2.172 447 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 447 Q C 2.157 178.175 176.000 0.031 0.000 0.964 447 Q CA 1.759 57.586 55.803 0.040 0.000 0.855 447 Q CB -0.848 27.909 28.738 0.033 0.000 0.918 447 Q HN 0.621 nan 8.270 nan 0.000 0.444 448 K N -0.048 120.368 120.400 0.027 0.000 2.152 448 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 448 K C 2.011 178.620 176.600 0.014 0.000 1.048 448 K CA 1.519 57.817 56.287 0.019 0.000 0.933 448 K CB 0.148 32.658 32.500 0.017 0.000 0.721 448 K HN 0.648 nan 8.250 nan 0.000 0.447 449 E N 0.474 120.683 120.200 0.015 0.000 2.501 449 E HA 0.154 4.504 4.350 -0.000 0.000 0.201 449 E C 0.670 177.279 176.600 0.015 0.000 1.016 449 E CA 0.457 56.858 56.400 0.001 0.000 0.920 449 E CB -0.396 29.290 29.700 -0.024 0.000 1.023 449 E HN 0.358 nan 8.360 nan 0.000 0.474 450 R N -1.539 118.980 120.500 0.032 0.000 3.225 450 R HA 0.101 4.441 4.340 -0.000 0.000 0.245 450 R C 0.595 176.934 176.300 0.065 0.000 0.928 450 R CA 1.614 57.740 56.100 0.043 0.000 0.632 450 R CB -3.196 27.123 30.300 0.031 0.000 1.038 450 R HN 1.902 nan 8.270 nan 0.000 0.461 451 L N 0.084 121.368 121.223 0.101 0.000 2.334 451 L HA 0.935 5.275 4.340 -0.000 0.000 0.275 451 L C 0.718 177.732 176.870 0.240 0.000 1.036 451 L CA -0.711 54.246 54.840 0.195 0.000 0.807 451 L CB 1.537 43.719 42.059 0.204 0.000 1.231 451 L HN 0.573 nan 8.230 nan 0.000 0.438 452 K N 2.400 122.963 120.400 0.272 0.000 2.637 452 K HA 0.631 4.951 4.320 -0.000 0.000 0.248 452 K C 0.015 176.604 176.600 -0.018 0.000 0.971 452 K CA -0.257 56.096 56.287 0.109 0.000 0.858 452 K CB 1.971 34.510 32.500 0.065 0.000 1.170 452 K HN 1.073 nan 8.250 nan 0.000 0.443 453 G N 0.940 109.566 108.800 -0.291 0.000 2.552 453 G HA2 0.372 4.332 3.960 -0.000 0.000 0.324 453 G HA3 0.372 4.332 3.960 -0.000 0.000 0.324 453 G C 0.144 174.871 174.900 -0.288 0.000 1.217 453 G CA -0.726 44.030 45.100 -0.574 0.000 0.989 453 G HN 0.675 nan 8.290 nan 0.000 0.490 454 R N -1.184 119.164 120.500 -0.253 0.000 2.565 454 R HA 0.281 4.621 4.340 -0.000 0.000 0.347 454 R C -0.491 175.735 176.300 -0.123 0.000 1.010 454 R CA -0.222 55.793 56.100 -0.143 0.000 1.126 454 R CB 0.556 30.799 30.300 -0.095 0.000 1.331 454 R HN 0.256 nan 8.270 nan 0.000 0.552 455 T N 1.350 115.811 114.554 -0.155 0.000 2.949 455 T HA 0.354 4.704 4.350 -0.000 0.000 0.300 455 T C -0.913 173.731 174.700 -0.094 0.000 0.988 455 T CA -0.459 61.578 62.100 -0.104 0.000 0.993 455 T CB 2.448 71.264 68.868 -0.087 0.000 0.984 455 T HN -0.091 nan 8.240 nan 0.000 0.442 456 V N 3.819 123.697 119.914 -0.061 0.000 2.417 456 V HA 0.616 4.736 4.120 -0.000 0.000 0.291 456 V C 0.107 176.187 176.094 -0.024 0.000 1.024 456 V CA -0.681 61.596 62.300 -0.039 0.000 0.861 456 V CB 1.792 33.597 31.823 -0.029 0.000 0.985 456 V HN 0.976 nan 8.190 nan 0.000 0.436 457 T N 5.928 120.476 114.554 -0.011 0.000 2.812 457 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 457 T C -0.212 174.492 174.700 0.008 0.000 0.990 457 T CA -0.227 61.871 62.100 -0.004 0.000 0.960 457 T CB 1.778 70.646 68.868 0.001 0.000 0.948 457 T HN 0.613 nan 8.240 nan 0.000 0.438 458 I N 2.128 122.701 120.570 0.005 0.000 2.834 458 I HA 0.626 4.796 4.170 -0.000 0.000 0.305 458 I C -0.388 175.737 176.117 0.013 0.000 1.008 458 I CA -0.746 60.561 61.300 0.013 0.000 1.273 458 I CB 1.142 39.143 38.000 0.002 0.000 1.432 458 I HN 0.547 nan 8.210 nan 0.000 0.557 459 K N 6.929 127.341 120.400 0.020 0.000 2.553 459 K HA 0.526 4.846 4.320 -0.000 0.000 0.250 459 K C -2.288 174.322 176.600 0.017 0.000 0.953 459 K CA -0.662 55.635 56.287 0.018 0.000 0.800 459 K CB 1.540 34.053 32.500 0.021 0.000 1.243 459 K HN 0.673 nan 8.250 nan 0.000 0.435 460 L N 3.149 124.378 121.223 0.010 0.000 2.381 460 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 460 L C -0.900 175.969 176.870 -0.003 0.000 0.997 460 L CA -1.002 53.841 54.840 0.006 0.000 0.818 460 L CB 2.194 44.255 42.059 0.004 0.000 1.310 460 L HN 0.589 nan 8.230 nan 0.000 0.416 461 K N 2.023 122.408 120.400 -0.026 0.000 2.579 461 K HA 0.375 4.695 4.320 -0.000 0.000 0.250 461 K C -0.487 176.067 176.600 -0.077 0.000 0.952 461 K CA -0.558 55.706 56.287 -0.039 0.000 0.857 461 K CB 1.076 33.549 32.500 -0.044 0.000 1.123 461 K HN 0.449 nan 8.250 nan 0.000 0.433 462 N N 1.094 119.759 118.700 -0.058 0.000 2.174 462 N HA -0.107 4.633 4.740 -0.000 0.000 0.215 462 N C 0.775 176.180 175.510 -0.176 0.000 1.322 462 N CA 0.053 53.058 53.050 -0.076 0.000 0.880 462 N CB 0.424 38.885 38.487 -0.043 0.000 1.090 462 N HN 0.325 nan 8.380 nan 0.000 0.436 463 V N 0.538 120.359 119.914 -0.154 0.000 3.380 463 V HA -0.024 4.096 4.120 -0.000 0.000 0.268 463 V C 0.720 176.624 176.094 -0.317 0.000 1.168 463 V CA 1.066 63.228 62.300 -0.231 0.000 1.156 463 V CB -0.667 31.091 31.823 -0.110 0.000 0.785 463 V HN 0.536 nan 8.190 nan 0.000 0.487 464 N N -0.199 118.389 118.700 -0.188 0.000 2.273 464 N HA 0.198 4.938 4.740 -0.000 0.000 0.231 464 N C 0.417 175.997 175.510 0.116 0.000 1.134 464 N CA -0.091 52.938 53.050 -0.035 0.000 0.856 464 N CB 0.464 38.973 38.487 0.036 0.000 1.068 464 N HN 0.424 nan 8.380 nan 0.000 0.510 465 F N -0.434 119.544 119.950 0.047 0.000 2.890 465 F HA -0.318 4.209 4.527 0.000 0.000 0.346 465 F C 1.116 176.933 175.800 0.028 0.000 0.660 465 F CA 0.966 58.998 58.000 0.054 0.000 1.091 465 F CB -2.152 36.913 39.000 0.109 0.000 1.535 465 F HN 0.107 nan 8.300 nan 0.000 0.314 466 E N 1.010 121.285 120.200 0.125 0.000 2.413 466 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 466 E C -0.047 176.588 176.600 0.059 0.000 1.015 466 E CA 0.528 56.975 56.400 0.079 0.000 0.916 466 E CB 0.981 30.706 29.700 0.042 0.000 0.947 466 E HN 0.310 nan 8.360 nan 0.000 0.440 467 V N 3.443 123.388 119.914 0.052 0.000 2.525 467 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 467 V C -0.143 175.966 176.094 0.025 0.000 1.034 467 V CA -0.959 61.365 62.300 0.039 0.000 0.863 467 V CB 1.544 33.398 31.823 0.052 0.000 0.999 467 V HN 0.816 nan 8.190 nan 0.000 0.423 468 K N 1.428 121.838 120.400 0.016 0.000 2.177 468 K HA 0.843 5.163 4.320 -0.000 0.000 0.238 468 K C -0.218 176.388 176.600 0.010 0.000 1.015 468 K CA -0.508 55.786 56.287 0.011 0.000 0.922 468 K CB 1.676 34.179 32.500 0.005 0.000 1.127 468 K HN 0.758 nan 8.250 nan 0.000 0.469 469 T N 0.547 115.105 114.554 0.006 0.000 4.412 469 T HA 0.188 4.538 4.350 -0.000 0.000 0.341 469 T C -1.855 172.846 174.700 0.001 0.000 0.789 469 T CA -0.858 61.245 62.100 0.006 0.000 0.944 469 T CB 0.105 68.980 68.868 0.011 0.000 1.145 469 T HN 0.389 nan 8.240 nan 0.000 0.464 470 R N 2.898 123.396 120.500 -0.003 0.000 2.294 470 R HA 0.810 5.149 4.340 -0.000 0.000 0.319 470 R C 0.502 176.796 176.300 -0.010 0.000 0.984 470 R CA -0.461 55.634 56.100 -0.008 0.000 0.861 470 R CB 1.585 31.877 30.300 -0.014 0.000 1.104 470 R HN 0.719 nan 8.270 nan 0.000 0.451 471 A N 1.519 124.332 122.820 -0.012 0.000 2.336 471 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 471 A C -0.260 177.311 177.584 -0.021 0.000 1.266 471 A CA -0.439 51.589 52.037 -0.016 0.000 0.891 471 A CB 1.078 20.069 19.000 -0.015 0.000 1.366 471 A HN 0.587 nan 8.150 nan 0.000 0.507 472 S N -1.697 113.988 115.700 -0.026 0.000 2.574 472 S HA 0.388 4.858 4.470 -0.000 0.000 0.331 472 S C -1.091 173.487 174.600 -0.036 0.000 0.901 472 S CA 0.230 58.412 58.200 -0.030 0.000 0.834 472 S CB 0.512 63.693 63.200 -0.032 0.000 1.102 472 S HN 1.416 nan 8.310 nan 0.000 0.473 473 T N 4.362 118.896 114.554 -0.035 0.000 2.792 473 T HA 0.695 5.045 4.350 -0.000 0.000 0.280 473 T C 0.501 175.180 174.700 -0.036 0.000 0.990 473 T CA 0.077 62.153 62.100 -0.041 0.000 0.960 473 T CB 0.650 69.494 68.868 -0.040 0.000 0.939 473 T HN 1.230 nan 8.240 nan 0.000 0.439 474 V N 3.003 122.893 119.914 -0.040 0.000 3.700 474 V HA 0.796 4.916 4.120 -0.000 0.000 0.277 474 V C 0.341 176.416 176.094 -0.032 0.000 1.067 474 V CA -0.454 61.826 62.300 -0.033 0.000 0.897 474 V CB 1.348 33.151 31.823 -0.033 0.000 1.231 474 V HN 0.798 nan 8.190 nan 0.000 0.425 475 S N -0.260 115.425 115.700 -0.026 0.000 2.598 475 S HA 0.677 5.147 4.470 -0.000 0.000 0.209 475 S C 0.541 175.130 174.600 -0.018 0.000 1.029 475 S CA 0.332 58.519 58.200 -0.023 0.000 1.172 475 S CB 0.142 63.331 63.200 -0.017 0.000 1.427 475 S HN 1.333 nan 8.310 nan 0.000 0.418 476 S N 0.294 115.981 115.700 -0.021 0.000 2.648 476 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 476 S C 0.381 174.972 174.600 -0.016 0.000 1.082 476 S CA 0.112 58.303 58.200 -0.015 0.000 1.116 476 S CB 0.560 63.752 63.200 -0.013 0.000 1.040 476 S HN 0.751 nan 8.310 nan 0.000 0.572 477 V N 2.032 121.930 119.914 -0.028 0.000 3.444 477 V HA -0.152 3.968 4.120 -0.000 0.000 0.446 477 V C 0.622 176.700 176.094 -0.027 0.000 0.680 477 V CA -0.285 61.994 62.300 -0.035 0.000 1.936 477 V CB -2.550 29.263 31.823 -0.018 0.000 2.391 477 V HN 0.497 nan 8.190 nan 0.000 0.491 478 V N 3.446 123.337 119.914 -0.040 0.000 3.843 478 V HA 0.587 4.707 4.120 -0.000 0.000 0.289 478 V C 1.273 177.363 176.094 -0.006 0.000 1.065 478 V CA 1.350 63.637 62.300 -0.022 0.000 1.079 478 V CB 1.444 33.249 31.823 -0.029 0.000 1.192 478 V HN 1.283 nan 8.190 nan 0.000 0.464 479 S N -1.810 113.898 115.700 0.012 0.000 6.541 479 S HA -0.027 4.443 4.470 -0.000 0.000 0.087 479 S C 0.767 175.390 174.600 0.038 0.000 1.262 479 S CA 0.575 58.792 58.200 0.030 0.000 1.323 479 S CB -0.851 62.367 63.200 0.030 0.000 1.739 479 S HN 1.282 nan 8.310 nan 0.000 0.531 480 T N 1.014 115.590 114.554 0.035 0.000 2.701 480 T HA 0.671 5.021 4.350 -0.000 0.000 0.303 480 T C 1.445 176.176 174.700 0.052 0.000 1.030 480 T CA 0.481 62.605 62.100 0.040 0.000 1.010 480 T CB 0.613 69.503 68.868 0.036 0.000 1.007 480 T HN 0.824 nan 8.240 nan 0.000 0.532 481 A N 0.519 123.370 122.820 0.051 0.000 1.897 481 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 481 A C 2.236 179.887 177.584 0.111 0.000 1.181 481 A CA 1.386 53.461 52.037 0.063 0.000 0.620 481 A CB -0.979 18.038 19.000 0.027 0.000 0.821 481 A HN 0.929 nan 8.150 nan 0.000 0.443 482 E N 0.422 120.681 120.200 0.099 0.000 2.072 482 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 482 E C 1.911 178.593 176.600 0.136 0.000 0.985 482 E CA 1.372 57.860 56.400 0.146 0.000 0.801 482 E CB -0.236 29.522 29.700 0.096 0.000 0.750 482 E HN 0.717 nan 8.360 nan 0.000 0.452 483 E N 0.564 120.814 120.200 0.082 0.000 2.049 483 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 483 E C 2.188 178.821 176.600 0.054 0.000 1.007 483 E CA 1.280 57.711 56.400 0.052 0.000 0.809 483 E CB -0.282 29.438 29.700 0.033 0.000 0.749 483 E HN 0.277 nan 8.360 nan 0.000 0.450 484 I N 0.479 121.095 120.570 0.075 0.000 2.113 484 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 484 I C 2.370 178.551 176.117 0.106 0.000 1.070 484 I CA 0.991 62.336 61.300 0.075 0.000 1.332 484 I CB -0.335 37.719 38.000 0.090 0.000 1.044 484 I HN 0.059 nan 8.210 nan 0.000 0.402 485 F N 1.860 121.821 119.950 0.018 0.000 2.411 485 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 485 F C 2.130 177.947 175.800 0.029 0.000 1.077 485 F CA 0.686 58.703 58.000 0.028 0.000 1.439 485 F CB -0.366 38.653 39.000 0.031 0.000 1.085 485 F HN 0.021 nan 8.300 nan 0.000 0.564 486 A N 0.789 123.567 122.820 -0.070 0.000 1.832 486 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 486 A C 2.186 179.669 177.584 -0.168 0.000 1.204 486 A CA 1.591 53.547 52.037 -0.136 0.000 0.606 486 A CB -0.836 18.141 19.000 -0.038 0.000 0.849 486 A HN 0.275 nan 8.150 nan 0.000 0.445 487 I N 0.394 120.906 120.570 -0.097 0.000 2.127 487 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 487 I C 2.875 178.927 176.117 -0.108 0.000 1.075 487 I CA 1.682 62.932 61.300 -0.083 0.000 1.334 487 I CB -2.049 35.921 38.000 -0.050 0.000 1.040 487 I HN 0.317 nan 8.210 nan 0.000 0.405 488 A N 1.554 124.309 122.820 -0.109 0.000 1.859 488 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 488 A C 2.711 180.186 177.584 -0.182 0.000 1.198 488 A CA 3.615 55.593 52.037 -0.098 0.000 0.629 488 A CB -1.241 17.755 19.000 -0.006 0.000 0.830 488 A HN 0.461 nan 8.150 nan 0.000 0.446 489 K N -1.328 118.804 120.400 -0.446 0.000 2.059 489 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 489 K C 2.173 178.699 176.600 -0.124 0.000 1.050 489 K CA 3.176 59.203 56.287 -0.433 0.000 0.927 489 K CB -1.848 30.150 32.500 -0.836 0.000 0.714 489 K HN 0.920 nan 8.250 nan 0.000 0.447 490 E N 0.943 121.059 120.200 -0.140 0.000 2.017 490 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 490 E C 2.245 178.817 176.600 -0.046 0.000 0.997 490 E CA 1.257 57.617 56.400 -0.067 0.000 0.804 490 E CB -0.728 28.927 29.700 -0.074 0.000 0.757 490 E HN 0.530 nan 8.360 nan 0.000 0.448 491 L N -0.760 120.427 121.223 -0.060 0.000 2.064 491 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 491 L C 2.848 179.691 176.870 -0.045 0.000 1.077 491 L CA 1.706 56.519 54.840 -0.046 0.000 0.766 491 L CB -0.398 41.636 42.059 -0.043 0.000 0.890 491 L HN 0.413 nan 8.230 nan 0.000 0.435 492 L N 0.330 121.520 121.223 -0.054 0.000 2.044 492 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 492 L C 2.954 179.778 176.870 -0.075 0.000 1.075 492 L CA 2.606 57.394 54.840 -0.086 0.000 0.747 492 L CB -1.134 40.834 42.059 -0.151 0.000 0.903 492 L HN 0.150 nan 8.230 nan 0.000 0.435 493 K N -1.037 119.369 120.400 0.010 0.000 2.059 493 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 493 K C 1.966 178.566 176.600 0.000 0.000 1.050 493 K CA 2.536 58.873 56.287 0.084 0.000 0.927 493 K CB -2.181 30.398 32.500 0.131 0.000 0.714 493 K HN 0.611 nan 8.250 nan 0.000 0.447 494 T N 0.930 115.469 114.554 -0.025 0.000 2.778 494 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 494 T C 1.648 176.307 174.700 -0.067 0.000 1.050 494 T CA 1.408 63.477 62.100 -0.052 0.000 1.137 494 T CB -0.133 68.708 68.868 -0.046 0.000 0.860 494 T HN 0.599 nan 8.240 nan 0.000 0.468 495 E N 0.460 120.627 120.200 -0.055 0.000 2.299 495 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 495 E C 2.184 178.754 176.600 -0.051 0.000 0.998 495 E CA 0.256 56.626 56.400 -0.051 0.000 0.851 495 E CB -0.154 29.522 29.700 -0.039 0.000 0.795 495 E HN 0.535 nan 8.360 nan 0.000 0.492 496 I N 1.443 121.981 120.570 -0.054 0.000 2.233 496 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 496 I C 1.570 177.657 176.117 -0.049 0.000 1.093 496 I CA 1.089 62.368 61.300 -0.035 0.000 1.380 496 I CB -0.220 37.768 38.000 -0.020 0.000 1.067 496 I HN -0.082 nan 8.210 nan 0.000 0.413 497 D N 1.660 122.003 120.400 -0.095 0.000 2.144 497 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 497 D C 2.168 178.221 176.300 -0.412 0.000 0.984 497 D CA 1.425 55.300 54.000 -0.208 0.000 0.834 497 D CB -0.334 40.347 40.800 -0.200 0.000 0.955 497 D HN 0.307 nan 8.370 nan 0.000 0.465 498 A N 0.302 122.950 122.820 -0.286 0.000 2.186 498 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 498 A C 1.793 179.335 177.584 -0.070 0.000 1.159 498 A CA 2.060 53.938 52.037 -0.264 0.000 0.680 498 A CB -0.908 18.037 19.000 -0.092 0.000 0.787 498 A HN 0.381 nan 8.150 nan 0.000 0.467 499 D N -2.530 117.869 120.400 -0.002 0.000 2.402 499 D HA 0.413 5.053 4.640 -0.000 0.000 0.216 499 D C 0.808 177.340 176.300 0.387 0.000 1.128 499 D CA 0.118 54.252 54.000 0.222 0.000 0.833 499 D CB -0.840 40.051 40.800 0.152 0.000 0.971 499 D HN 0.267 nan 8.370 nan 0.000 0.503 500 F N 0.266 120.269 119.950 0.088 0.000 2.046 500 F HA -0.369 4.158 4.527 0.000 0.000 0.204 500 F C -0.201 175.627 175.800 0.046 0.000 1.275 500 F CA 2.769 60.810 58.000 0.068 0.000 1.996 500 F CB -1.928 37.113 39.000 0.069 0.000 0.522 500 F HN 0.411 nan 8.300 nan 0.000 0.283 501 P HA 0.123 nan 4.420 nan 0.000 0.277 501 P C -0.451 176.805 177.300 -0.074 0.000 1.260 501 P CA 0.716 63.831 63.100 0.025 0.000 0.878 501 P CB 0.179 31.832 31.700 -0.079 0.000 1.319 502 H N 2.271 121.399 119.070 0.097 0.000 2.610 502 H HA 0.353 4.909 4.556 -0.000 0.000 0.336 502 H C -2.089 173.269 175.328 0.049 0.000 1.087 502 H CA -1.202 54.885 56.048 0.066 0.000 1.405 502 H CB -0.047 29.756 29.762 0.068 0.000 1.460 502 H HN 0.143 nan 8.280 nan 0.000 0.538 503 P HA 0.166 nan 4.420 nan 0.000 0.290 503 P C -0.620 176.727 177.300 0.080 0.000 1.275 503 P CA -0.758 62.392 63.100 0.084 0.000 0.841 503 P CB 1.088 32.821 31.700 0.055 0.000 1.042 504 L N 2.988 124.238 121.223 0.045 0.000 2.433 504 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 504 L C 1.115 178.006 176.870 0.035 0.000 1.128 504 L CA 0.046 54.905 54.840 0.032 0.000 0.875 504 L CB -0.081 41.981 42.059 0.006 0.000 1.171 504 L HN 0.191 nan 8.230 nan 0.000 0.463 505 R N 4.003 124.523 120.500 0.034 0.000 2.891 505 R HA 0.264 4.604 4.340 -0.000 0.000 0.248 505 R C -0.831 175.489 176.300 0.034 0.000 1.439 505 R CA -0.761 55.359 56.100 0.034 0.000 1.288 505 R CB 0.068 30.381 30.300 0.021 0.000 1.212 505 R HN 0.351 nan 8.270 nan 0.000 0.605 506 L N 2.247 123.520 121.223 0.085 0.000 2.395 506 L HA 0.214 4.554 4.340 -0.000 0.000 0.269 506 L C 1.699 178.678 176.870 0.181 0.000 1.133 506 L CA 0.486 55.402 54.840 0.127 0.000 0.812 506 L CB 0.942 43.138 42.059 0.229 0.000 1.125 506 L HN 0.482 nan 8.230 nan 0.000 0.452 507 R N 2.526 122.973 120.500 -0.089 0.000 2.435 507 R HA 0.328 4.668 4.340 -0.000 0.000 0.221 507 R C -0.600 175.124 176.300 -0.960 0.000 0.885 507 R CA -0.134 55.774 56.100 -0.320 0.000 1.018 507 R CB 0.616 30.725 30.300 -0.317 0.000 1.259 507 R HN 0.395 nan 8.270 nan 0.000 0.597 508 L N 1.602 122.424 121.223 -0.669 0.000 2.445 508 L HA 0.601 4.941 4.340 -0.000 0.000 0.262 508 L C -1.893 174.845 176.870 -0.219 0.000 0.974 508 L CA -0.810 53.651 54.840 -0.633 0.000 0.822 508 L CB 2.239 44.120 42.059 -0.296 0.000 1.339 508 L HN 0.299 nan 8.230 nan 0.000 0.409 509 M N 2.522 122.089 119.600 -0.055 0.000 2.531 509 M HA 0.747 5.227 4.480 -0.000 0.000 0.286 509 M C -1.005 175.350 176.300 0.091 0.000 1.232 509 M CA -0.317 55.048 55.300 0.109 0.000 0.877 509 M CB 2.651 35.407 32.600 0.261 0.000 1.726 509 M HN 0.811 nan 8.290 nan 0.000 0.463 510 G N 1.440 110.284 108.800 0.073 0.000 2.601 510 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 510 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 510 G C -2.384 172.552 174.900 0.060 0.000 1.456 510 G CA -0.529 44.610 45.100 0.066 0.000 0.804 510 G HN 0.647 nan 8.290 nan 0.000 0.499 511 V N 0.382 120.333 119.914 0.061 0.000 2.709 511 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 511 V C -0.215 175.909 176.094 0.050 0.000 1.062 511 V CA -0.875 61.459 62.300 0.057 0.000 0.901 511 V CB 1.965 33.832 31.823 0.074 0.000 1.003 511 V HN 0.867 nan 8.190 nan 0.000 0.425 512 R N 4.275 124.799 120.500 0.039 0.000 2.502 512 R HA 0.630 4.970 4.340 -0.000 0.000 0.300 512 R C -1.543 174.769 176.300 0.021 0.000 0.984 512 R CA -0.548 55.577 56.100 0.042 0.000 0.882 512 R CB 1.857 32.181 30.300 0.040 0.000 1.180 512 R HN 0.833 nan 8.270 nan 0.000 0.444 513 I N 3.896 124.482 120.570 0.026 0.000 2.392 513 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 513 I C -0.896 175.156 176.117 -0.108 0.000 0.985 513 I CA -0.043 61.223 61.300 -0.057 0.000 1.221 513 I CB 1.450 39.415 38.000 -0.058 0.000 1.366 513 I HN 0.882 nan 8.210 nan 0.000 0.467 514 S N 3.081 118.622 115.700 -0.265 0.000 2.705 514 S HA 0.619 5.089 4.470 -0.000 0.000 0.280 514 S C -0.470 173.839 174.600 -0.485 0.000 1.174 514 S CA -0.592 57.428 58.200 -0.299 0.000 0.823 514 S CB 1.583 64.776 63.200 -0.012 0.000 1.162 514 S HN 0.784 nan 8.310 nan 0.000 0.487 515 S N 0.136 115.670 115.700 -0.277 0.000 3.956 515 S HA -0.071 4.399 4.470 -0.000 0.000 0.543 515 S C -0.575 173.862 174.600 -0.271 0.000 0.751 515 S CA 0.062 58.163 58.200 -0.165 0.000 1.360 515 S CB -2.157 60.956 63.200 -0.145 0.000 0.824 515 S HN 0.604 nan 8.310 nan 0.000 0.719 516 F N 1.005 120.958 119.950 0.004 0.000 2.377 516 F HA 0.715 5.242 4.527 0.000 0.000 0.335 516 F C -0.491 175.311 175.800 0.004 0.000 1.099 516 F CA -2.083 55.920 58.000 0.005 0.000 1.072 516 F CB -0.629 38.375 39.000 0.006 0.000 1.417 516 F HN 0.113 nan 8.300 nan 0.000 0.495 517 P HA 0.000 nan 4.420 nan 0.000 0.216 517 P CA 0.000 63.169 63.100 0.115 0.000 0.800 517 P CB 0.000 31.756 31.700 0.094 0.000 0.726