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 2w7o_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 XXXXXXXXQN 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 ISSFPNEE 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 0.000 176.586 176.600 -0.023 0.000 0.988 33 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 33 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 34 E N 1.830 122.023 120.200 -0.011 0.000 2.633 34 E HA 0.027 4.379 4.350 0.004 0.000 0.222 34 E C -0.059 176.542 176.600 0.001 0.000 0.899 34 E CA 0.374 56.771 56.400 -0.005 0.000 1.292 34 E CB 0.549 30.244 29.700 -0.008 0.000 1.257 34 E HN 0.404 nan 8.360 nan 0.000 0.626 35 K N 1.454 121.855 120.400 0.002 0.000 3.100 35 K HA 0.232 4.555 4.320 0.004 0.000 0.256 35 K C 0.683 177.290 176.600 0.012 0.000 1.146 35 K CA 0.022 56.312 56.287 0.005 0.000 1.233 35 K CB -0.302 32.200 32.500 0.005 0.000 1.226 35 K HN 0.131 nan 8.250 nan 0.000 0.442 36 I N 0.500 121.079 120.570 0.014 0.000 2.716 36 I HA -0.187 3.985 4.170 0.004 0.000 0.259 36 I C 1.602 177.728 176.117 0.016 0.000 1.172 36 I CA 0.490 61.803 61.300 0.023 0.000 1.478 36 I CB -0.254 37.762 38.000 0.027 0.000 1.104 36 I HN 0.427 nan 8.210 nan 0.000 0.439 37 N N 1.339 120.045 118.700 0.009 0.000 2.270 37 N HA -0.165 4.577 4.740 0.004 0.000 0.181 37 N C 1.644 177.151 175.510 -0.004 0.000 1.016 37 N CA 0.763 53.815 53.050 0.003 0.000 0.870 37 N CB -0.079 38.410 38.487 0.003 0.000 0.979 37 N HN 0.317 nan 8.380 nan 0.000 0.431 38 K N 1.062 121.461 120.400 -0.001 0.000 2.589 38 K HA 0.090 4.412 4.320 0.004 0.000 0.192 38 K C 1.284 177.884 176.600 -0.000 0.000 1.029 38 K CA 0.255 56.539 56.287 -0.005 0.000 1.031 38 K CB 0.149 32.648 32.500 -0.001 0.000 0.821 38 K HN 0.199 nan 8.250 nan 0.000 0.502 39 I N -1.088 119.486 120.570 0.006 0.000 4.197 39 I HA -0.045 4.127 4.170 0.004 0.000 0.307 39 I C 1.620 177.745 176.117 0.013 0.000 1.236 39 I CA 0.034 61.343 61.300 0.015 0.000 1.321 39 I CB 0.139 38.156 38.000 0.028 0.000 1.309 39 I HN 0.033 nan 8.210 nan 0.000 0.450 40 I N 0.767 121.340 120.570 0.005 0.000 2.162 40 I HA -0.279 3.894 4.170 0.004 0.000 0.238 40 I C 2.621 178.724 176.117 -0.023 0.000 1.076 40 I CA 1.579 62.880 61.300 0.001 0.000 1.353 40 I CB -0.099 37.902 38.000 0.002 0.000 1.063 40 I HN 0.207 nan 8.210 nan 0.000 0.408 41 M N 0.776 120.344 119.600 -0.054 0.000 2.108 41 M HA -0.259 4.223 4.480 0.004 0.000 0.261 41 M C 2.009 178.236 176.300 -0.122 0.000 1.066 41 M CA 1.836 57.059 55.300 -0.129 0.000 1.107 41 M CB -0.380 32.157 32.600 -0.105 0.000 1.356 41 M HN 0.085 nan 8.290 nan 0.000 0.406 42 E N -1.079 119.086 120.200 -0.058 0.000 2.516 42 E HA 0.006 4.358 4.350 0.004 0.000 0.199 42 E C 0.286 176.879 176.600 -0.011 0.000 1.069 42 E CA 0.612 56.990 56.400 -0.036 0.000 0.876 42 E CB 0.017 29.709 29.700 -0.013 0.000 0.843 42 E HN 0.577 nan 8.360 nan 0.000 0.530 43 A N -0.659 122.161 122.820 0.001 0.000 2.592 43 A HA 0.222 4.544 4.320 0.004 0.000 0.290 43 A C 0.758 178.399 177.584 0.095 0.000 0.998 43 A CA -0.360 51.718 52.037 0.067 0.000 0.983 43 A CB 0.637 19.709 19.000 0.121 0.000 1.240 43 A HN 0.149 nan 8.150 nan 0.000 0.535 44 T N -1.445 113.100 114.554 -0.015 0.000 3.340 44 T HA 0.082 4.435 4.350 0.004 0.000 0.272 44 T C 1.680 176.274 174.700 -0.177 0.000 0.965 44 T CA 0.263 62.342 62.100 -0.035 0.000 1.040 44 T CB 0.010 68.812 68.868 -0.109 0.000 1.183 44 T HN 0.143 nan 8.240 nan 0.000 0.478 45 K N 1.468 121.648 120.400 -0.367 0.000 2.091 45 K HA -0.258 4.064 4.320 0.004 0.000 0.225 45 K C 2.117 178.663 176.600 -0.091 0.000 1.028 45 K CA 2.434 58.507 56.287 -0.358 0.000 0.965 45 K CB -1.291 31.091 32.500 -0.196 0.000 0.786 45 K HN 0.464 nan 8.250 nan 0.000 0.459 46 G N 0.595 109.383 108.800 -0.019 0.000 2.637 46 G HA2 -0.217 3.745 3.960 0.004 0.000 0.215 46 G HA3 -0.217 3.745 3.960 0.004 0.000 0.215 46 G C 0.256 175.215 174.900 0.099 0.000 1.289 46 G CA 1.051 46.177 45.100 0.044 0.000 0.816 46 G HN 0.489 nan 8.290 nan 0.000 0.580 47 S N -0.476 115.294 115.700 0.115 0.000 4.444 47 S HA -0.221 4.252 4.470 0.004 0.000 0.530 47 S C 1.706 176.425 174.600 0.199 0.000 1.056 47 S CA 0.912 59.221 58.200 0.181 0.000 1.012 47 S CB 0.013 63.357 63.200 0.241 0.000 1.762 47 S HN 0.537 nan 8.310 nan 0.000 0.367 48 R N 2.713 123.373 120.500 0.266 0.000 2.120 48 R HA -0.085 4.257 4.340 0.004 0.000 0.234 48 R C 2.018 178.509 176.300 0.318 0.000 1.123 48 R CA 1.833 58.118 56.100 0.309 0.000 0.975 48 R CB -0.298 30.237 30.300 0.393 0.000 0.866 48 R HN 0.781 nan 8.270 nan 0.000 0.446 49 F N 0.382 120.373 119.950 0.069 0.000 2.113 49 F HA -0.237 4.293 4.527 0.004 0.000 0.297 49 F C 2.009 177.647 175.800 -0.269 0.000 1.103 49 F CA 1.196 58.846 58.000 -0.583 0.000 1.248 49 F CB -0.821 37.749 39.000 -0.716 0.000 0.999 49 F HN -0.033 nan 8.300 nan 0.000 0.475 50 Y N 0.802 120.717 120.300 -0.643 0.000 2.274 50 Y HA -0.029 4.523 4.550 0.004 0.000 0.290 50 Y C 2.472 178.137 175.900 -0.390 0.000 1.145 50 Y CA 1.538 59.243 58.100 -0.658 0.000 1.203 50 Y CB -0.800 37.478 38.460 -0.302 0.000 0.984 50 Y HN 0.127 nan 8.280 nan 0.000 0.533 51 G N 0.013 108.706 108.800 -0.179 0.000 2.422 51 G HA2 -0.345 3.617 3.960 0.004 0.000 0.218 51 G HA3 -0.345 3.617 3.960 0.004 0.000 0.218 51 G C 1.562 176.344 174.900 -0.196 0.000 1.146 51 G CA 0.944 45.962 45.100 -0.135 0.000 0.769 51 G HN 0.516 nan 8.290 nan 0.000 0.547 52 N N 0.003 118.591 118.700 -0.187 0.000 2.396 52 N HA -0.072 4.671 4.740 0.004 0.000 0.180 52 N C 1.861 177.234 175.510 -0.227 0.000 1.028 52 N CA 0.414 53.395 53.050 -0.114 0.000 0.893 52 N CB 0.029 38.544 38.487 0.047 0.000 0.967 52 N HN 0.170 nan 8.380 nan 0.000 0.440 53 E N 1.109 121.031 120.200 -0.463 0.000 2.047 53 E HA -0.108 4.245 4.350 0.004 0.000 0.191 53 E C 2.108 178.488 176.600 -0.367 0.000 0.987 53 E CA 0.363 56.487 56.400 -0.460 0.000 0.799 53 E CB -0.231 29.038 29.700 -0.718 0.000 0.752 53 E HN 0.335 nan 8.360 nan 0.000 0.449 54 L N 1.249 122.199 121.223 -0.454 0.000 2.043 54 L HA -0.211 4.131 4.340 0.004 0.000 0.212 54 L C 2.439 179.207 176.870 -0.170 0.000 1.075 54 L CA 1.598 56.257 54.840 -0.302 0.000 0.752 54 L CB -1.059 40.836 42.059 -0.273 0.000 0.891 54 L HN 0.190 nan 8.230 nan 0.000 0.432 55 K N 0.392 120.704 120.400 -0.146 0.000 2.057 55 K HA -0.204 4.118 4.320 0.004 0.000 0.207 55 K C 2.103 178.666 176.600 -0.062 0.000 1.049 55 K CA 1.460 57.700 56.287 -0.078 0.000 0.931 55 K CB 0.132 32.602 32.500 -0.050 0.000 0.714 55 K HN 0.266 nan 8.250 nan 0.000 0.440 56 K N 0.201 120.556 120.400 -0.076 0.000 2.062 56 K HA -0.107 4.216 4.320 0.004 0.000 0.205 56 K C 1.981 178.552 176.600 -0.049 0.000 1.051 56 K CA 1.348 57.607 56.287 -0.046 0.000 0.941 56 K CB 0.028 32.504 32.500 -0.040 0.000 0.719 56 K HN 0.098 nan 8.250 nan 0.000 0.440 57 E N 0.987 121.137 120.200 -0.083 0.000 2.265 57 E HA -0.140 4.212 4.350 0.004 0.000 0.196 57 E C 1.706 178.279 176.600 -0.045 0.000 0.996 57 E CA 1.020 57.380 56.400 -0.067 0.000 0.832 57 E CB 0.164 29.804 29.700 -0.100 0.000 0.756 57 E HN 0.152 nan 8.360 nan 0.000 0.491 58 K N -0.035 120.336 120.400 -0.047 0.000 2.067 58 K HA -0.145 4.178 4.320 0.004 0.000 0.203 58 K C 2.093 178.684 176.600 -0.015 0.000 1.048 58 K CA 0.812 57.080 56.287 -0.030 0.000 0.954 58 K CB 0.079 32.560 32.500 -0.033 0.000 0.737 58 K HN -0.090 nan 8.250 nan 0.000 0.444 59 Q N 0.723 120.515 119.800 -0.014 0.000 2.118 59 Q HA -0.191 4.152 4.340 0.004 0.000 0.211 59 Q C 1.897 177.903 176.000 0.008 0.000 0.998 59 Q CA 2.115 57.917 55.803 -0.001 0.000 0.872 59 Q CB -0.408 28.331 28.738 0.002 0.000 0.925 59 Q HN 0.182 nan 8.270 nan 0.000 0.414 60 V N 0.725 120.644 119.914 0.008 0.000 2.244 60 V HA -0.262 3.861 4.120 0.004 0.000 0.244 60 V C 1.939 178.046 176.094 0.021 0.000 1.042 60 V CA 2.002 64.315 62.300 0.022 0.000 1.006 60 V CB -0.621 31.215 31.823 0.021 0.000 0.641 60 V HN 0.493 nan 8.190 nan 0.000 0.446 61 N N -0.219 118.487 118.700 0.009 0.000 2.258 61 N HA -0.249 4.493 4.740 0.004 0.000 0.187 61 N C 1.840 177.355 175.510 0.008 0.000 1.012 61 N CA 1.774 54.829 53.050 0.008 0.000 0.870 61 N CB -0.162 38.324 38.487 -0.001 0.000 0.977 61 N HN 0.537 nan 8.380 nan 0.000 0.434 62 Q N 1.426 121.230 119.800 0.006 0.000 2.020 62 Q HA 0.004 4.346 4.340 0.004 0.000 0.198 62 Q C 1.948 177.954 176.000 0.010 0.000 0.974 62 Q CA 1.257 57.063 55.803 0.005 0.000 0.829 62 Q CB -0.353 28.386 28.738 0.003 0.000 0.894 62 Q HN 0.192 nan 8.270 nan 0.000 0.433 63 R N -0.235 120.277 120.500 0.019 0.000 2.211 63 R HA -0.120 4.222 4.340 0.004 0.000 0.240 63 R C 1.925 178.244 176.300 0.031 0.000 1.144 63 R CA 1.263 57.381 56.100 0.029 0.000 0.992 63 R CB -0.232 30.097 30.300 0.047 0.000 0.869 63 R HN 0.414 nan 8.270 nan 0.000 0.462 64 I N 0.343 120.931 120.570 0.029 0.000 2.188 64 I HA -0.200 3.972 4.170 0.004 0.000 0.237 64 I C 1.923 178.043 176.117 0.005 0.000 1.073 64 I CA 1.195 62.511 61.300 0.028 0.000 1.359 64 I CB -0.351 37.668 38.000 0.032 0.000 1.083 64 I HN 0.238 nan 8.210 nan 0.000 0.412 65 E N 0.921 121.122 120.200 0.002 0.000 2.233 65 E HA -0.272 4.080 4.350 0.004 0.000 0.199 65 E C 1.651 178.242 176.600 -0.015 0.000 1.004 65 E CA 1.475 57.871 56.400 -0.007 0.000 0.819 65 E CB -0.344 29.353 29.700 -0.005 0.000 0.738 65 E HN 0.598 nan 8.360 nan 0.000 0.478 66 N N -0.029 118.662 118.700 -0.015 0.000 2.354 66 N HA -0.068 4.675 4.740 0.004 0.000 0.179 66 N C 1.902 177.386 175.510 -0.045 0.000 1.021 66 N CA 0.446 53.481 53.050 -0.024 0.000 0.887 66 N CB -0.013 38.463 38.487 -0.017 0.000 0.974 66 N HN 0.144 nan 8.380 nan 0.000 0.437 67 M N 0.578 120.148 119.600 -0.051 0.000 2.098 67 M HA -0.045 4.437 4.480 0.004 0.000 0.262 67 M C 1.763 178.014 176.300 -0.081 0.000 1.072 67 M CA 1.262 56.505 55.300 -0.096 0.000 1.133 67 M CB 0.125 32.663 32.600 -0.104 0.000 1.344 67 M HN 0.041 nan 8.290 nan 0.000 0.414 68 M N 0.141 119.712 119.600 -0.049 0.000 2.267 68 M HA -0.208 4.274 4.480 0.004 0.000 0.263 68 M C 1.984 178.260 176.300 -0.040 0.000 1.063 68 M CA 1.591 56.868 55.300 -0.038 0.000 1.090 68 M CB -1.432 31.155 32.600 -0.021 0.000 1.392 68 M HN 0.418 nan 8.290 nan 0.000 0.422 69 Q N 0.865 120.642 119.800 -0.040 0.000 1.922 69 Q HA -0.126 4.216 4.340 0.004 0.000 0.201 69 Q C 1.951 177.924 176.000 -0.045 0.000 0.979 69 Q CA 1.769 57.551 55.803 -0.036 0.000 0.841 69 Q CB -0.576 28.144 28.738 -0.031 0.000 0.903 69 Q HN 0.529 nan 8.270 nan 0.000 0.431 70 Q N -0.046 119.722 119.800 -0.055 0.000 2.376 70 Q HA -0.235 4.107 4.340 0.004 0.000 0.211 70 Q C 1.685 177.641 176.000 -0.073 0.000 0.986 70 Q CA 1.391 57.156 55.803 -0.064 0.000 0.886 70 Q CB -0.022 28.670 28.738 -0.077 0.000 0.927 70 Q HN 0.287 nan 8.270 nan 0.000 0.457 71 K N 0.112 120.468 120.400 -0.074 0.000 1.979 71 K HA -0.011 4.311 4.320 0.004 0.000 0.213 71 K C 0.680 177.246 176.600 -0.057 0.000 1.036 71 K CA 0.898 57.140 56.287 -0.074 0.000 0.954 71 K CB -0.264 32.195 32.500 -0.068 0.000 0.743 71 K HN 0.107 nan 8.250 nan 0.000 0.443 72 A N 2.107 124.900 122.820 -0.045 0.000 3.179 72 A HA -0.093 4.229 4.320 0.004 0.000 0.268 72 A C 0.465 178.027 177.584 -0.035 0.000 2.022 72 A CA 0.792 52.807 52.037 -0.036 0.000 1.504 72 A CB -0.802 18.180 19.000 -0.029 0.000 0.897 72 A HN 0.608 nan 8.150 nan 0.000 0.600 73 Q N 0.238 120.014 119.800 -0.040 0.000 1.810 73 Q HA 0.154 4.496 4.340 0.004 0.000 0.178 73 Q C -1.354 174.621 176.000 -0.042 0.000 0.788 73 Q CA -0.142 55.639 55.803 -0.037 0.000 0.857 73 Q CB 0.145 28.861 28.738 -0.036 0.000 1.275 73 Q HN 0.617 nan 8.270 nan 0.000 0.368 74 I N 2.781 123.323 120.570 -0.046 0.000 2.330 74 I HA 0.248 4.420 4.170 0.004 0.000 0.289 74 I C 0.743 176.833 176.117 -0.045 0.000 1.001 74 I CA -0.740 60.529 61.300 -0.052 0.000 1.193 74 I CB 1.621 39.582 38.000 -0.064 0.000 1.345 74 I HN 0.174 nan 8.210 nan 0.000 0.461 75 T N 1.545 116.074 114.554 -0.042 0.000 2.946 75 T HA -0.008 4.344 4.350 0.004 0.000 0.312 75 T C 1.180 175.858 174.700 -0.037 0.000 1.066 75 T CA -0.483 61.595 62.100 -0.036 0.000 1.138 75 T CB 0.743 69.591 68.868 -0.033 0.000 1.014 75 T HN 0.630 nan 8.240 nan 0.000 0.544 76 S N 2.573 118.254 115.700 -0.032 0.000 2.493 76 S HA -0.153 4.320 4.470 0.004 0.000 0.243 76 S C 1.914 176.495 174.600 -0.032 0.000 0.991 76 S CA 1.234 59.416 58.200 -0.031 0.000 0.957 76 S CB -0.335 62.850 63.200 -0.025 0.000 0.756 76 S HN 0.838 nan 8.310 nan 0.000 0.521 77 Q N 0.885 120.665 119.800 -0.032 0.000 2.178 77 Q HA 0.051 4.394 4.340 0.004 0.000 0.195 77 Q C 2.222 178.197 176.000 -0.041 0.000 0.960 77 Q CA 0.503 56.287 55.803 -0.032 0.000 0.843 77 Q CB -0.311 28.410 28.738 -0.027 0.000 0.927 77 Q HN 0.464 nan 8.270 nan 0.000 0.487 78 Q N 0.501 120.274 119.800 -0.045 0.000 2.197 78 Q HA -0.229 4.114 4.340 0.004 0.000 0.211 78 Q C 1.929 177.886 176.000 -0.071 0.000 0.993 78 Q CA 1.290 57.058 55.803 -0.057 0.000 0.883 78 Q CB -0.098 28.603 28.738 -0.061 0.000 0.916 78 Q HN 0.187 nan 8.270 nan 0.000 0.418 79 L N 0.255 121.438 121.223 -0.067 0.000 2.005 79 L HA -0.171 4.171 4.340 0.004 0.000 0.207 79 L C 2.191 179.019 176.870 -0.069 0.000 1.072 79 L CA 1.771 56.566 54.840 -0.076 0.000 0.744 79 L CB -0.486 41.534 42.059 -0.065 0.000 0.895 79 L HN 0.111 nan 8.230 nan 0.000 0.433 80 R N -0.771 119.698 120.500 -0.052 0.000 2.091 80 R HA -0.196 4.147 4.340 0.004 0.000 0.238 80 R C 2.254 178.528 176.300 -0.044 0.000 1.136 80 R CA 1.105 57.179 56.100 -0.042 0.000 0.959 80 R CB -0.497 29.784 30.300 -0.031 0.000 0.856 80 R HN 0.173 nan 8.270 nan 0.000 0.437 81 K N 1.225 121.597 120.400 -0.047 0.000 2.063 81 K HA -0.116 4.206 4.320 0.004 0.000 0.208 81 K C 1.948 178.511 176.600 -0.061 0.000 1.048 81 K CA 1.829 58.088 56.287 -0.046 0.000 0.928 81 K CB -0.260 32.212 32.500 -0.046 0.000 0.713 81 K HN 0.193 nan 8.250 nan 0.000 0.442 82 A N 1.303 124.068 122.820 -0.090 0.000 1.832 82 A HA -0.170 4.152 4.320 0.004 0.000 0.214 82 A C 2.076 179.593 177.584 -0.112 0.000 1.200 82 A CA 1.422 53.378 52.037 -0.135 0.000 0.610 82 A CB -0.691 18.198 19.000 -0.184 0.000 0.842 82 A HN 0.378 nan 8.150 nan 0.000 0.444 83 Q N -0.916 118.825 119.800 -0.098 0.000 2.188 83 Q HA -0.293 4.049 4.340 0.004 0.000 0.217 83 Q C 2.064 178.042 176.000 -0.038 0.000 1.018 83 Q CA 2.180 57.939 55.803 -0.073 0.000 0.910 83 Q CB -0.808 27.896 28.738 -0.057 0.000 0.979 83 Q HN 0.578 nan 8.270 nan 0.000 0.413 84 L N 1.196 122.404 121.223 -0.025 0.000 1.976 84 L HA -0.226 4.116 4.340 0.004 0.000 0.209 84 L C 2.406 179.291 176.870 0.025 0.000 1.071 84 L CA 1.826 56.668 54.840 0.004 0.000 0.746 84 L CB -0.749 41.312 42.059 0.003 0.000 0.890 84 L HN 0.199 nan 8.230 nan 0.000 0.432 85 Q N -0.371 119.432 119.800 0.005 0.000 1.954 85 Q HA -0.263 4.080 4.340 0.004 0.000 0.215 85 Q C 2.183 178.249 176.000 0.109 0.000 1.026 85 Q CA 2.500 58.322 55.803 0.033 0.000 0.881 85 Q CB -1.451 27.262 28.738 -0.042 0.000 0.977 85 Q HN 0.475 nan 8.270 nan 0.000 0.416 86 V N 2.135 122.075 119.914 0.042 0.000 2.214 86 V HA -0.286 3.836 4.120 0.004 0.000 0.247 86 V C 2.062 178.275 176.094 0.199 0.000 1.051 86 V CA 2.362 64.748 62.300 0.142 0.000 1.003 86 V CB -0.864 30.940 31.823 -0.032 0.000 0.635 86 V HN 0.317 nan 8.190 nan 0.000 0.447 87 D N -0.715 119.740 120.400 0.092 0.000 2.203 87 D HA -0.225 4.417 4.640 0.004 0.000 0.199 87 D C 2.287 178.664 176.300 0.127 0.000 0.997 87 D CA 1.748 55.805 54.000 0.095 0.000 0.863 87 D CB -0.260 40.572 40.800 0.053 0.000 0.928 87 D HN 0.421 nan 8.370 nan 0.000 0.458 88 R N -0.741 119.846 120.500 0.145 0.000 2.075 88 R HA -0.138 4.204 4.340 0.004 0.000 0.232 88 R C 2.261 178.698 176.300 0.228 0.000 1.126 88 R CA 0.855 57.047 56.100 0.154 0.000 0.963 88 R CB -0.419 29.965 30.300 0.139 0.000 0.858 88 R HN 0.085 nan 8.270 nan 0.000 0.435 89 F N 1.155 121.173 119.950 0.115 0.000 2.113 89 F HA 0.017 4.546 4.527 0.004 0.000 0.297 89 F C 2.091 177.961 175.800 0.116 0.000 1.103 89 F CA 1.150 59.231 58.000 0.134 0.000 1.248 89 F CB -0.879 38.266 39.000 0.241 0.000 0.999 89 F HN 0.130 nan 8.300 nan 0.000 0.475 90 A N 0.797 123.673 122.820 0.094 0.000 1.873 90 A HA -0.316 4.006 4.320 0.004 0.000 0.218 90 A C 2.443 180.008 177.584 -0.033 0.000 1.193 90 A CA 2.242 54.272 52.037 -0.012 0.000 0.629 90 A CB -1.231 17.859 19.000 0.149 0.000 0.826 90 A HN 0.564 nan 8.150 nan 0.000 0.447 91 M N -0.453 119.168 119.600 0.036 0.000 2.260 91 M HA -0.246 4.236 4.480 0.004 0.000 0.261 91 M C 1.807 178.102 176.300 -0.009 0.000 1.066 91 M CA 2.205 57.522 55.300 0.028 0.000 1.082 91 M CB -0.323 32.309 32.600 0.052 0.000 1.388 91 M HN 0.593 nan 8.290 nan 0.000 0.419 92 E N 0.273 120.450 120.200 -0.037 0.000 2.046 92 E HA -0.170 4.182 4.350 0.004 0.000 0.190 92 E C 2.051 178.582 176.600 -0.114 0.000 0.982 92 E CA 1.536 57.904 56.400 -0.054 0.000 0.800 92 E CB -0.262 29.422 29.700 -0.027 0.000 0.756 92 E HN 0.567 nan 8.360 nan 0.000 0.449 93 L N 0.889 121.974 121.223 -0.231 0.000 1.994 93 L HA -0.184 4.158 4.340 0.004 0.000 0.208 93 L C 2.606 179.427 176.870 -0.081 0.000 1.071 93 L CA 1.296 56.026 54.840 -0.183 0.000 0.745 93 L CB -0.696 41.224 42.059 -0.232 0.000 0.892 93 L HN 0.100 nan 8.230 nan 0.000 0.431 94 E N 0.203 120.367 120.200 -0.060 0.000 2.284 94 E HA -0.239 4.113 4.350 0.004 0.000 0.200 94 E C 2.148 178.734 176.600 -0.023 0.000 1.008 94 E CA 1.254 57.636 56.400 -0.028 0.000 0.829 94 E CB 0.013 29.706 29.700 -0.012 0.000 0.744 94 E HN 0.394 nan 8.360 nan 0.000 0.491 95 Q N -1.091 118.694 119.800 -0.026 0.000 2.402 95 Q HA 0.151 4.493 4.340 0.004 0.000 0.206 95 Q C 0.983 176.971 176.000 -0.019 0.000 0.919 95 Q CA 0.611 56.404 55.803 -0.017 0.000 0.923 95 Q CB 0.694 29.426 28.738 -0.010 0.000 1.048 95 Q HN 0.126 nan 8.270 nan 0.000 0.515 96 S N 0.556 116.239 115.700 -0.029 0.000 2.582 96 S HA 0.153 4.625 4.470 0.004 0.000 0.234 96 S C 0.526 175.110 174.600 -0.027 0.000 0.961 96 S CA -0.331 57.852 58.200 -0.028 0.000 0.953 96 S CB 0.297 63.475 63.200 -0.036 0.000 0.800 96 S HN 0.194 nan 8.310 nan 0.000 0.471 97 R N 3.068 123.554 120.500 -0.023 0.000 2.489 97 R HA 0.079 4.421 4.340 0.004 0.000 0.287 97 R C -0.434 175.855 176.300 -0.018 0.000 1.053 97 R CA 0.131 56.219 56.100 -0.020 0.000 1.036 97 R CB 0.164 30.454 30.300 -0.017 0.000 0.966 97 R HN 0.078 nan 8.270 nan 0.000 0.432 98 N N 5.635 124.323 118.700 -0.020 0.000 2.816 98 N HA 0.096 4.838 4.740 0.004 0.000 0.236 98 N C -0.857 174.644 175.510 -0.015 0.000 1.076 98 N CA -0.341 52.699 53.050 -0.016 0.000 0.902 98 N CB 0.758 39.236 38.487 -0.016 0.000 1.149 98 N HN 0.469 nan 8.380 nan 0.000 0.506 99 L N 2.112 123.327 121.223 -0.014 0.000 2.968 99 L HA 0.241 4.583 4.340 0.004 0.000 0.235 99 L C 1.477 178.338 176.870 -0.014 0.000 1.323 99 L CA 0.327 55.157 54.840 -0.015 0.000 1.159 99 L CB -0.426 41.624 42.059 -0.015 0.000 1.523 99 L HN 0.331 nan 8.230 nan 0.000 0.468 100 S N -1.656 114.037 115.700 -0.012 0.000 2.475 100 S HA 0.210 4.682 4.470 0.004 0.000 0.224 100 S C 0.831 175.425 174.600 -0.011 0.000 1.042 100 S CA -0.051 58.143 58.200 -0.010 0.000 0.935 100 S CB 0.183 63.380 63.200 -0.005 0.000 0.801 100 S HN 0.550 nan 8.310 nan 0.000 0.509 101 N N 1.421 120.114 118.700 -0.011 0.000 2.495 101 N HA 0.269 5.011 4.740 0.004 0.000 0.280 101 N C -1.118 174.382 175.510 -0.017 0.000 1.168 101 N CA 0.127 53.169 53.050 -0.013 0.000 0.978 101 N CB 0.841 39.320 38.487 -0.014 0.000 1.191 101 N HN -0.060 nan 8.380 nan 0.000 0.497 102 T N 1.919 116.462 114.554 -0.017 0.000 3.154 102 T HA 0.290 4.642 4.350 0.004 0.000 0.381 102 T C 0.207 174.899 174.700 -0.013 0.000 1.368 102 T CA -0.513 61.574 62.100 -0.021 0.000 1.155 102 T CB -0.103 68.749 68.868 -0.028 0.000 1.120 102 T HN 0.274 nan 8.240 nan 0.000 0.570 103 I N 3.063 123.633 120.570 0.001 0.000 2.519 103 I HA 0.350 4.522 4.170 0.004 0.000 0.287 103 I C 0.304 176.452 176.117 0.050 0.000 1.047 103 I CA -0.545 60.776 61.300 0.035 0.000 1.381 103 I CB 1.022 39.051 38.000 0.049 0.000 1.417 103 I HN 0.194 nan 8.210 nan 0.000 0.540 104 V N 5.753 125.706 119.914 0.065 0.000 2.588 104 V HA 0.311 4.434 4.120 0.004 0.000 0.304 104 V C -0.157 175.987 176.094 0.084 0.000 1.042 104 V CA -0.703 61.616 62.300 0.033 0.000 0.877 104 V CB 2.117 33.899 31.823 -0.067 0.000 0.996 104 V HN 0.687 nan 8.190 nan 0.000 0.425 105 H N 5.710 124.755 119.070 -0.042 0.000 2.511 105 H HA 0.485 5.044 4.556 0.005 0.000 0.328 105 H C -1.466 173.742 175.328 -0.200 0.000 1.044 105 H CA -0.760 55.185 56.048 -0.170 0.000 1.212 105 H CB 1.501 31.153 29.762 -0.183 0.000 1.428 105 H HN 0.405 nan 8.280 nan 0.000 0.483 106 I N 5.132 125.295 120.570 -0.679 0.000 2.321 106 I HA 0.116 4.288 4.170 0.004 0.000 0.291 106 I C 0.199 175.916 176.117 -0.666 0.000 0.998 106 I CA -0.215 60.773 61.300 -0.519 0.000 1.227 106 I CB 1.301 39.059 38.000 -0.403 0.000 1.368 106 I HN 0.634 nan 8.210 nan 0.000 0.466 107 D N 8.108 128.262 120.400 -0.411 0.000 2.505 107 D HA 0.244 4.886 4.640 0.004 0.000 0.250 107 D C -0.157 176.027 176.300 -0.194 0.000 1.164 107 D CA -0.505 53.315 54.000 -0.300 0.000 0.870 107 D CB 1.423 42.171 40.800 -0.087 0.000 1.160 107 D HN 0.141 nan 8.370 nan 0.000 0.549 108 M N 1.517 120.968 119.600 -0.248 0.000 2.198 108 M HA 0.096 4.578 4.480 0.004 0.000 0.292 108 M C -0.025 176.255 176.300 -0.033 0.000 1.150 108 M CA 0.473 55.683 55.300 -0.150 0.000 1.168 108 M CB 0.113 32.536 32.600 -0.294 0.000 1.388 108 M HN 0.295 nan 8.290 nan 0.000 0.447 109 D N 0.974 121.411 120.400 0.062 0.000 2.381 109 D HA 0.465 5.107 4.640 0.004 0.000 0.235 109 D C 0.372 176.700 176.300 0.047 0.000 1.068 109 D CA 0.075 54.137 54.000 0.104 0.000 0.832 109 D CB 1.094 42.011 40.800 0.195 0.000 1.101 109 D HN 0.705 nan 8.370 nan 0.000 0.515 110 A N 2.708 125.476 122.820 -0.086 0.000 2.771 110 A HA -0.339 3.983 4.320 0.004 0.000 0.294 110 A C 1.439 178.964 177.584 -0.097 0.000 1.500 110 A CA 0.710 52.615 52.037 -0.220 0.000 0.829 110 A CB -2.286 16.442 19.000 -0.454 0.000 0.998 110 A HN 0.573 nan 8.150 nan 0.000 0.526 111 F N -0.451 119.374 119.950 -0.210 0.000 2.184 111 F HA -0.405 4.124 4.527 0.002 0.000 0.292 111 F C 2.135 177.851 175.800 -0.141 0.000 1.154 111 F CA 2.858 60.758 58.000 -0.166 0.000 1.288 111 F CB -0.985 37.898 39.000 -0.195 0.000 0.915 111 F HN 0.559 nan 8.300 nan 0.000 0.540 112 Y N -0.661 119.364 120.300 -0.460 0.000 2.193 112 Y HA -0.278 4.274 4.550 0.004 0.000 0.285 112 Y C 2.525 178.139 175.900 -0.476 0.000 1.166 112 Y CA 0.323 57.926 58.100 -0.828 0.000 1.181 112 Y CB -0.871 37.193 38.460 -0.660 0.000 0.976 112 Y HN 0.308 nan 8.280 nan 0.000 0.520 113 A N 0.553 123.284 122.820 -0.148 0.000 1.832 113 A HA -0.084 4.238 4.320 0.004 0.000 0.214 113 A C 2.456 179.961 177.584 -0.130 0.000 1.204 113 A CA 1.435 53.395 52.037 -0.129 0.000 0.606 113 A CB -1.271 17.639 19.000 -0.150 0.000 0.849 113 A HN 0.373 nan 8.150 nan 0.000 0.445 114 A N -0.595 122.147 122.820 -0.129 0.000 1.958 114 A HA -0.107 4.215 4.320 0.004 0.000 0.221 114 A C 2.237 179.746 177.584 -0.125 0.000 1.178 114 A CA 2.105 54.089 52.037 -0.088 0.000 0.642 114 A CB -1.067 17.911 19.000 -0.037 0.000 0.816 114 A HN 0.439 nan 8.150 nan 0.000 0.453 115 V N -0.028 119.742 119.914 -0.240 0.000 2.343 115 V HA -0.203 3.919 4.120 0.004 0.000 0.247 115 V C 2.619 178.646 176.094 -0.111 0.000 1.051 115 V CA 2.140 64.298 62.300 -0.237 0.000 1.036 115 V CB -0.619 30.959 31.823 -0.409 0.000 0.654 115 V HN 0.534 nan 8.190 nan 0.000 0.451 116 E N -0.085 120.060 120.200 -0.093 0.000 2.051 116 E HA -0.180 4.172 4.350 0.004 0.000 0.192 116 E C 2.147 178.718 176.600 -0.048 0.000 0.991 116 E CA 1.463 57.834 56.400 -0.049 0.000 0.799 116 E CB -0.379 29.296 29.700 -0.041 0.000 0.748 116 E HN 0.583 nan 8.360 nan 0.000 0.449 117 M N 0.280 119.850 119.600 -0.050 0.000 2.460 117 M HA -0.077 4.405 4.480 0.004 0.000 0.263 117 M C 2.261 178.546 176.300 -0.024 0.000 1.071 117 M CA 0.923 56.205 55.300 -0.032 0.000 1.096 117 M CB -0.179 32.408 32.600 -0.021 0.000 1.408 117 M HN -0.060 nan 8.290 nan 0.000 0.463 118 R N 1.146 121.626 120.500 -0.033 0.000 2.055 118 R HA -0.104 4.238 4.340 0.004 0.000 0.226 118 R C 1.161 177.446 176.300 -0.025 0.000 1.135 118 R CA 1.741 57.825 56.100 -0.026 0.000 0.959 118 R CB -0.204 30.075 30.300 -0.035 0.000 0.854 118 R HN 0.247 nan 8.270 nan 0.000 0.431 119 D N 0.385 120.766 120.400 -0.032 0.000 2.117 119 D HA -0.132 4.510 4.640 0.004 0.000 0.198 119 D C 0.600 176.884 176.300 -0.027 0.000 0.982 119 D CA 1.158 55.140 54.000 -0.030 0.000 0.828 119 D CB -0.245 40.533 40.800 -0.037 0.000 0.967 119 D HN 0.344 nan 8.370 nan 0.000 0.464 120 N N 0.545 119.229 118.700 -0.028 0.000 2.976 120 N HA 0.093 4.836 4.740 0.004 0.000 0.255 120 N C -1.958 173.540 175.510 -0.020 0.000 1.312 120 N CA -1.513 51.522 53.050 -0.025 0.000 0.897 120 N CB 1.309 39.779 38.487 -0.030 0.000 1.184 120 N HN -0.166 nan 8.380 nan 0.000 0.497 121 P HA -0.217 nan 4.420 nan 0.000 0.222 121 P C 0.920 178.217 177.300 -0.006 0.000 1.142 121 P CA 0.967 64.063 63.100 -0.007 0.000 0.788 121 P CB 0.286 31.984 31.700 -0.004 0.000 0.767 122 E N 0.196 120.390 120.200 -0.010 0.000 2.333 122 E HA -0.147 4.205 4.350 0.004 0.000 0.200 122 E C 1.681 178.274 176.600 -0.012 0.000 1.010 122 E CA 0.804 57.198 56.400 -0.010 0.000 0.841 122 E CB -0.207 29.485 29.700 -0.014 0.000 0.757 122 E HN 0.341 nan 8.360 nan 0.000 0.508 123 L N -0.432 120.782 121.223 -0.015 0.000 2.187 123 L HA -0.042 4.300 4.340 0.004 0.000 0.197 123 L C 2.068 178.937 176.870 -0.002 0.000 1.090 123 L CA 0.059 54.887 54.840 -0.020 0.000 0.781 123 L CB -0.585 41.455 42.059 -0.032 0.000 0.956 123 L HN -0.144 nan 8.230 nan 0.000 0.463 124 K N 0.751 121.155 120.400 0.006 0.000 4.168 124 K HA -0.326 3.996 4.320 0.004 0.000 0.344 124 K C 1.160 177.797 176.600 0.061 0.000 0.700 124 K CA 2.648 58.953 56.287 0.029 0.000 1.228 124 K CB -1.872 30.645 32.500 0.028 0.000 1.018 124 K HN 0.671 nan 8.250 nan 0.000 0.714 125 D N 1.783 122.225 120.400 0.070 0.000 2.323 125 D HA 0.039 4.681 4.640 0.004 0.000 0.239 125 D C 0.248 176.640 176.300 0.153 0.000 1.129 125 D CA 0.306 54.384 54.000 0.130 0.000 0.865 125 D CB 0.129 40.989 40.800 0.101 0.000 0.913 125 D HN 0.274 nan 8.370 nan 0.000 0.517 126 K N 1.030 121.447 120.400 0.029 0.000 2.238 126 K HA 0.410 4.732 4.320 0.004 0.000 0.239 126 K C -2.690 173.711 176.600 -0.331 0.000 0.987 126 K CA -2.065 54.140 56.287 -0.136 0.000 0.857 126 K CB 2.103 34.542 32.500 -0.103 0.000 1.154 126 K HN -0.085 nan 8.250 nan 0.000 0.439 127 P HA 0.193 nan 4.420 nan 0.000 0.291 127 P C -1.138 176.001 177.300 -0.267 0.000 1.340 127 P CA -0.361 62.436 63.100 -0.504 0.000 0.799 127 P CB 0.262 31.562 31.700 -0.667 0.000 0.917 128 I N 0.994 121.464 120.570 -0.166 0.000 3.264 128 I HA 0.993 5.165 4.170 0.004 0.000 0.309 128 I C -1.258 174.798 176.117 -0.101 0.000 1.099 128 I CA -1.505 59.721 61.300 -0.123 0.000 0.989 128 I CB 2.164 40.107 38.000 -0.094 0.000 1.250 128 I HN 0.363 nan 8.210 nan 0.000 0.478 129 A N 1.623 124.393 122.820 -0.083 0.000 2.547 129 A HA 0.612 4.934 4.320 0.004 0.000 0.300 129 A C -1.167 176.390 177.584 -0.045 0.000 1.061 129 A CA -0.577 51.419 52.037 -0.068 0.000 0.808 129 A CB 0.479 19.438 19.000 -0.069 0.000 1.304 129 A HN 0.702 nan 8.150 nan 0.000 0.393 130 V N 1.847 121.745 119.914 -0.027 0.000 2.811 130 V HA 0.720 4.843 4.120 0.004 0.000 0.302 130 V C 1.158 177.263 176.094 0.019 0.000 1.063 130 V CA 1.462 63.762 62.300 0.001 0.000 1.088 130 V CB 0.886 32.733 31.823 0.039 0.000 0.982 130 V HN 2.304 nan 8.190 nan 0.000 0.485 131 G N 3.230 112.039 108.800 0.016 0.000 2.325 131 G HA2 0.296 4.258 3.960 0.004 0.000 0.285 131 G HA3 0.296 4.258 3.960 0.004 0.000 0.285 131 G C -0.611 174.304 174.900 0.024 0.000 1.303 131 G CA -0.169 44.952 45.100 0.034 0.000 0.970 131 G HN 1.158 nan 8.290 nan 0.000 0.490 132 S N -1.529 114.193 115.700 0.036 0.000 2.786 132 S HA 0.629 5.101 4.470 0.004 0.000 0.307 132 S C 1.163 175.792 174.600 0.048 0.000 1.121 132 S CA 0.210 58.435 58.200 0.042 0.000 0.975 132 S CB 1.695 64.929 63.200 0.056 0.000 1.220 132 S HN 1.152 nan 8.310 nan 0.000 0.550 133 M N 1.627 121.270 119.600 0.072 0.000 2.562 133 M HA 0.119 4.601 4.480 0.004 0.000 0.257 133 M C 1.420 177.842 176.300 0.202 0.000 1.099 133 M CA 1.125 56.494 55.300 0.114 0.000 1.099 133 M CB -0.843 31.825 32.600 0.114 0.000 1.427 133 M HN 0.805 nan 8.290 nan 0.000 0.489 134 S N -1.503 114.295 115.700 0.164 0.000 2.539 134 S HA 0.431 4.903 4.470 0.004 0.000 0.221 134 S C 0.318 174.973 174.600 0.090 0.000 0.987 134 S CA -0.480 57.849 58.200 0.214 0.000 0.929 134 S CB 0.060 63.363 63.200 0.171 0.000 0.832 134 S HN 0.424 nan 8.310 nan 0.000 0.492 135 M N 1.626 121.246 119.600 0.033 0.000 2.479 135 M HA 0.362 4.844 4.480 0.004 0.000 0.192 135 M C -2.254 174.048 176.300 0.003 0.000 0.939 135 M CA -0.392 54.906 55.300 -0.004 0.000 0.822 135 M CB 0.603 33.211 32.600 0.013 0.000 2.615 135 M HN 0.148 nan 8.290 nan 0.000 0.412 136 L N 2.324 123.531 121.223 -0.026 0.000 2.439 136 L HA 0.399 4.742 4.340 0.004 0.000 0.269 136 L C 0.954 177.834 176.870 0.016 0.000 1.179 136 L CA 0.100 54.933 54.840 -0.012 0.000 0.828 136 L CB 1.359 43.394 42.059 -0.041 0.000 1.106 136 L HN 0.986 nan 8.230 nan 0.000 0.467 137 S N 0.246 115.974 115.700 0.047 0.000 2.527 137 S HA 0.155 4.627 4.470 0.004 0.000 0.227 137 S C 0.432 175.047 174.600 0.025 0.000 1.059 137 S CA 0.206 58.461 58.200 0.092 0.000 0.919 137 S CB 0.411 63.742 63.200 0.218 0.000 0.805 137 S HN 0.804 nan 8.310 nan 0.000 0.500 138 T N 0.912 115.461 114.554 -0.008 0.000 2.957 138 T HA 0.521 4.873 4.350 0.004 0.000 0.336 138 T C -1.690 172.958 174.700 -0.087 0.000 1.462 138 T CA -0.630 61.416 62.100 -0.089 0.000 1.073 138 T CB 1.831 70.612 68.868 -0.146 0.000 1.319 138 T HN 0.324 nan 8.240 nan 0.000 0.485 139 S N 1.395 117.022 115.700 -0.123 0.000 2.548 139 S HA 0.740 5.213 4.470 0.004 0.000 0.286 139 S C -0.467 174.020 174.600 -0.188 0.000 1.098 139 S CA -1.143 56.988 58.200 -0.116 0.000 0.930 139 S CB 1.311 64.465 63.200 -0.076 0.000 1.070 139 S HN 0.875 nan 8.310 nan 0.000 0.480 140 N N 0.571 119.175 118.700 -0.161 0.000 2.424 140 N HA 0.245 4.988 4.740 0.004 0.000 0.257 140 N C 0.554 175.972 175.510 -0.154 0.000 1.250 140 N CA -0.452 52.468 53.050 -0.216 0.000 0.946 140 N CB -0.068 38.364 38.487 -0.092 0.000 1.175 140 N HN 0.676 nan 8.380 nan 0.000 0.477 141 Y N -1.430 118.911 120.300 0.068 0.000 2.053 141 Y HA -0.294 4.257 4.550 0.003 0.000 0.277 141 Y C 2.629 178.624 175.900 0.158 0.000 1.159 141 Y CA 2.020 60.171 58.100 0.086 0.000 1.125 141 Y CB -0.575 37.922 38.460 0.061 0.000 0.969 141 Y HN 0.709 nan 8.280 nan 0.000 0.492 142 H N 0.466 119.667 119.070 0.218 0.000 2.321 142 H HA -0.249 4.309 4.556 0.003 0.000 0.295 142 H C 2.133 177.608 175.328 0.245 0.000 1.102 142 H CA 1.732 57.896 56.048 0.193 0.000 1.266 142 H CB -0.532 29.317 29.762 0.146 0.000 1.363 142 H HN 0.375 nan 8.280 nan 0.000 0.492 143 A N 0.573 123.576 122.820 0.305 0.000 1.930 143 A HA -0.137 4.186 4.320 0.004 0.000 0.217 143 A C 2.632 180.377 177.584 0.268 0.000 1.175 143 A CA 1.524 53.676 52.037 0.192 0.000 0.627 143 A CB -0.472 18.526 19.000 -0.005 0.000 0.815 143 A HN 0.396 nan 8.150 nan 0.000 0.443 144 R N -0.284 120.341 120.500 0.208 0.000 2.120 144 R HA -0.021 4.321 4.340 0.004 0.000 0.234 144 R C 2.178 178.592 176.300 0.189 0.000 1.123 144 R CA 1.152 57.354 56.100 0.170 0.000 0.975 144 R CB -0.243 30.152 30.300 0.158 0.000 0.866 144 R HN 0.493 nan 8.270 nan 0.000 0.446 145 R N -0.964 119.670 120.500 0.223 0.000 2.241 145 R HA -0.114 4.228 4.340 0.004 0.000 0.224 145 R C 0.877 177.191 176.300 0.022 0.000 1.101 145 R CA 0.920 57.073 56.100 0.088 0.000 0.995 145 R CB -0.091 30.220 30.300 0.018 0.000 0.870 145 R HN 0.244 nan 8.270 nan 0.000 0.463 146 F N -0.736 119.255 119.950 0.068 0.000 2.727 146 F HA 0.226 4.755 4.527 0.004 0.000 0.302 146 F C 1.666 177.481 175.800 0.025 0.000 1.097 146 F CA 0.612 58.640 58.000 0.046 0.000 1.330 146 F CB 0.800 39.827 39.000 0.045 0.000 1.084 146 F HN 0.186 nan 8.300 nan 0.000 0.578 147 G N -0.240 108.668 108.800 0.179 0.000 2.213 147 G HA2 -0.260 3.702 3.960 0.004 0.000 0.236 147 G HA3 -0.260 3.702 3.960 0.004 0.000 0.236 147 G C 0.158 175.105 174.900 0.078 0.000 0.991 147 G CA -0.016 45.146 45.100 0.103 0.000 0.629 147 G HN 0.043 nan 8.290 nan 0.000 0.517 148 V N 4.046 124.016 119.914 0.093 0.000 2.400 148 V HA 0.345 4.468 4.120 0.004 0.000 0.263 148 V C 1.194 177.298 176.094 0.016 0.000 1.026 148 V CA 0.867 63.185 62.300 0.030 0.000 1.077 148 V CB -0.439 31.388 31.823 0.007 0.000 1.054 148 V HN 0.672 nan 8.190 nan 0.000 0.477 149 R N 4.455 124.955 120.500 0.000 0.000 2.828 149 R HA 0.882 5.225 4.340 0.004 0.000 0.264 149 R C 0.038 176.323 176.300 -0.025 0.000 1.022 149 R CA -0.688 55.408 56.100 -0.006 0.000 1.021 149 R CB 1.363 31.666 30.300 0.005 0.000 1.163 149 R HN 0.467 nan 8.270 nan 0.000 0.494 150 A N 0.689 123.490 122.820 -0.031 0.000 2.475 150 A HA 0.368 4.690 4.320 0.004 0.000 0.239 150 A C 1.104 178.673 177.584 -0.025 0.000 1.087 150 A CA 0.526 52.542 52.037 -0.034 0.000 0.779 150 A CB -0.577 18.397 19.000 -0.043 0.000 1.036 150 A HN 1.667 nan 8.150 nan 0.000 0.506 151 A N -0.844 121.963 122.820 -0.020 0.000 2.945 151 A HA -0.199 4.123 4.320 0.004 0.000 0.263 151 A C 0.466 178.026 177.584 -0.041 0.000 1.293 151 A CA 1.725 53.751 52.037 -0.020 0.000 0.944 151 A CB -2.335 16.660 19.000 -0.008 0.000 1.093 151 A HN 1.424 nan 8.150 nan 0.000 0.786 152 M N 1.216 120.780 119.600 -0.059 0.000 2.209 152 M HA 0.443 4.925 4.480 0.004 0.000 0.355 152 M C -2.278 173.926 176.300 -0.160 0.000 1.171 152 M CA -2.293 52.947 55.300 -0.100 0.000 1.069 152 M CB 1.439 33.985 32.600 -0.091 0.000 1.622 152 M HN 0.185 nan 8.290 nan 0.000 0.459 153 P HA 0.023 nan 4.420 nan 0.000 0.267 153 P C 0.220 177.279 177.300 -0.402 0.000 1.200 153 P CA 0.301 63.197 63.100 -0.339 0.000 0.772 153 P CB 0.477 31.834 31.700 -0.572 0.000 0.855 154 G N 4.062 112.757 108.800 -0.175 0.000 2.739 154 G HA2 -0.331 3.631 3.960 0.004 0.000 0.216 154 G HA3 -0.331 3.631 3.960 0.004 0.000 0.216 154 G C 1.181 175.996 174.900 -0.143 0.000 1.298 154 G CA 1.423 46.468 45.100 -0.091 0.000 0.804 154 G HN 0.612 nan 8.290 nan 0.000 0.623 155 F N 0.908 120.860 119.950 0.004 0.000 2.101 155 F HA -0.263 4.266 4.527 0.004 0.000 0.298 155 F C 2.340 178.145 175.800 0.008 0.000 1.076 155 F CA 1.743 59.747 58.000 0.006 0.000 1.248 155 F CB -0.825 38.185 39.000 0.016 0.000 0.999 155 F HN 0.175 nan 8.300 nan 0.000 0.488 156 I N 0.909 121.032 120.570 -0.745 0.000 2.142 156 I HA -0.289 3.883 4.170 0.004 0.000 0.240 156 I C 2.976 179.000 176.117 -0.155 0.000 1.078 156 I CA 1.384 62.463 61.300 -0.368 0.000 1.343 156 I CB -0.963 36.741 38.000 -0.493 0.000 1.046 156 I HN 0.389 nan 8.210 nan 0.000 0.405 157 A N 0.571 123.284 122.820 -0.179 0.000 1.917 157 A HA -0.257 4.066 4.320 0.004 0.000 0.219 157 A C 2.213 179.756 177.584 -0.068 0.000 1.182 157 A CA 1.679 53.657 52.037 -0.098 0.000 0.633 157 A CB -0.464 18.474 19.000 -0.104 0.000 0.819 157 A HN 0.244 nan 8.150 nan 0.000 0.448 158 K N -0.492 119.878 120.400 -0.050 0.000 2.281 158 K HA -0.106 4.216 4.320 0.004 0.000 0.203 158 K C 2.003 178.598 176.600 -0.009 0.000 1.046 158 K CA 0.897 57.165 56.287 -0.030 0.000 0.938 158 K CB -0.281 32.227 32.500 0.014 0.000 0.737 158 K HN 0.440 nan 8.250 nan 0.000 0.458 159 R N 0.402 120.911 120.500 0.016 0.000 2.075 159 R HA 0.063 4.405 4.340 0.004 0.000 0.226 159 R C 2.485 178.809 176.300 0.040 0.000 1.114 159 R CA 0.666 56.789 56.100 0.038 0.000 0.972 159 R CB -0.657 29.677 30.300 0.055 0.000 0.869 159 R HN 0.208 nan 8.270 nan 0.000 0.437 160 L N -0.320 120.925 121.223 0.037 0.000 2.027 160 L HA -0.031 4.311 4.340 0.004 0.000 0.206 160 L C 1.275 178.213 176.870 0.114 0.000 1.074 160 L CA 0.673 55.570 54.840 0.094 0.000 0.745 160 L CB -0.142 41.975 42.059 0.096 0.000 0.898 160 L HN 0.096 nan 8.230 nan 0.000 0.433 161 C N 1.121 120.383 119.300 -0.063 0.000 2.362 161 C HA 0.392 4.854 4.460 0.004 0.000 0.309 161 C C -1.390 173.456 174.990 -0.240 0.000 1.110 161 C CA -1.619 57.184 59.018 -0.358 0.000 1.485 161 C CB 0.298 27.635 27.740 -0.671 0.000 1.949 161 C HN 0.080 nan 8.230 nan 0.000 0.419 162 P HA -0.098 nan 4.420 nan 0.000 0.223 162 P C 0.963 178.194 177.300 -0.115 0.000 1.151 162 P CA 1.210 64.259 63.100 -0.086 0.000 0.787 162 P CB 0.024 31.706 31.700 -0.029 0.000 0.788 163 Q N -1.366 118.320 119.800 -0.190 0.000 2.319 163 Q HA 0.158 4.500 4.340 0.004 0.000 0.202 163 Q C 0.518 176.390 176.000 -0.213 0.000 0.896 163 Q CA -0.409 55.289 55.803 -0.175 0.000 0.942 163 Q CB -0.385 28.254 28.738 -0.165 0.000 1.083 163 Q HN 0.132 nan 8.270 nan 0.000 0.510 164 L N 1.995 123.067 121.223 -0.253 0.000 2.543 164 L HA 0.085 4.427 4.340 0.004 0.000 0.285 164 L C -0.636 176.147 176.870 -0.147 0.000 1.236 164 L CA 0.601 55.305 54.840 -0.228 0.000 0.871 164 L CB 0.423 42.359 42.059 -0.204 0.000 1.121 164 L HN 0.168 nan 8.230 nan 0.000 0.501 165 I N 6.728 127.218 120.570 -0.134 0.000 2.359 165 I HA 0.294 4.466 4.170 0.004 0.000 0.284 165 I C -0.248 175.823 176.117 -0.077 0.000 1.018 165 I CA -0.375 60.870 61.300 -0.093 0.000 1.173 165 I CB 0.810 38.757 38.000 -0.088 0.000 1.326 165 I HN 0.504 nan 8.210 nan 0.000 0.462 166 I N 6.711 127.246 120.570 -0.058 0.000 2.441 166 I HA 0.207 4.379 4.170 0.004 0.000 0.287 166 I C -0.184 175.910 176.117 -0.038 0.000 1.049 166 I CA -0.467 60.807 61.300 -0.045 0.000 1.381 166 I CB 1.207 39.190 38.000 -0.028 0.000 1.409 166 I HN 0.211 nan 8.210 nan 0.000 0.523 167 V N 7.918 127.809 119.914 -0.038 0.000 2.417 167 V HA 0.309 4.431 4.120 0.004 0.000 0.291 167 V C -2.312 173.758 176.094 -0.039 0.000 1.024 167 V CA -2.104 60.173 62.300 -0.039 0.000 0.861 167 V CB 1.380 33.178 31.823 -0.042 0.000 0.985 167 V HN 0.576 nan 8.190 nan 0.000 0.436 168 P HA 0.139 nan 4.420 nan 0.000 0.267 168 P C -2.358 174.876 177.300 -0.111 0.000 1.209 168 P CA -0.778 62.289 63.100 -0.056 0.000 0.763 168 P CB -0.089 31.581 31.700 -0.050 0.000 0.816 169 P HA -0.036 nan 4.420 nan 0.000 0.265 169 P C -0.478 176.485 177.300 -0.562 0.000 1.193 169 P CA 0.386 63.279 63.100 -0.346 0.000 0.765 169 P CB 0.457 31.901 31.700 -0.427 0.000 0.823 170 N N 2.731 120.906 118.700 -0.876 0.000 2.804 170 N HA 0.153 4.895 4.740 0.004 0.000 0.251 170 N C 0.445 175.109 175.510 -1.411 0.000 1.250 170 N CA -0.587 51.950 53.050 -0.853 0.000 0.820 170 N CB -0.222 37.932 38.487 -0.556 0.000 1.156 170 N HN 0.096 nan 8.380 nan 0.000 0.512 171 F N 0.680 120.174 119.950 -0.759 0.000 2.161 171 F HA -0.119 4.409 4.527 0.002 0.000 0.300 171 F C 1.820 177.378 175.800 -0.404 0.000 1.089 171 F CA 0.922 58.558 58.000 -0.606 0.000 1.282 171 F CB 0.094 38.963 39.000 -0.218 0.000 1.010 171 F HN 0.321 nan 8.300 nan 0.000 0.485 172 D N 0.489 120.815 120.400 -0.124 0.000 2.228 172 D HA -0.220 4.422 4.640 0.004 0.000 0.203 172 D C 2.017 178.239 176.300 -0.130 0.000 0.988 172 D CA 1.257 55.208 54.000 -0.081 0.000 0.864 172 D CB -0.350 40.406 40.800 -0.074 0.000 0.928 172 D HN 0.377 nan 8.370 nan 0.000 0.469 173 K N 0.075 120.292 120.400 -0.305 0.000 2.137 173 K HA -0.080 4.242 4.320 0.004 0.000 0.202 173 K C 2.098 178.637 176.600 -0.102 0.000 1.052 173 K CA 0.482 56.618 56.287 -0.252 0.000 0.961 173 K CB 0.053 32.332 32.500 -0.369 0.000 0.741 173 K HN 0.224 nan 8.250 nan 0.000 0.452 174 Y N 0.114 120.349 120.300 -0.109 0.000 2.220 174 Y HA -0.048 4.503 4.550 0.002 0.000 0.291 174 Y C 2.463 178.458 175.900 0.158 0.000 1.129 174 Y CA 0.273 58.353 58.100 -0.033 0.000 1.161 174 Y CB 0.005 38.413 38.460 -0.086 0.000 0.997 174 Y HN -0.033 nan 8.280 nan 0.000 0.522 175 R N 0.559 121.207 120.500 0.248 0.000 2.073 175 R HA -0.173 4.169 4.340 0.004 0.000 0.234 175 R C 2.624 179.018 176.300 0.157 0.000 1.134 175 R CA 1.138 57.359 56.100 0.202 0.000 0.952 175 R CB -0.645 29.734 30.300 0.132 0.000 0.850 175 R HN 0.325 nan 8.270 nan 0.000 0.433 176 A N 0.616 123.497 122.820 0.102 0.000 1.917 176 A HA -0.161 4.161 4.320 0.004 0.000 0.219 176 A C 2.309 179.956 177.584 0.106 0.000 1.182 176 A CA 1.756 53.839 52.037 0.076 0.000 0.633 176 A CB -0.580 18.439 19.000 0.031 0.000 0.819 176 A HN 0.163 nan 8.150 nan 0.000 0.448 177 V N -0.902 119.101 119.914 0.148 0.000 2.719 177 V HA -0.114 4.009 4.120 0.004 0.000 0.252 177 V C 2.688 178.935 176.094 0.255 0.000 1.065 177 V CA 1.901 64.309 62.300 0.180 0.000 1.086 177 V CB -0.188 31.729 31.823 0.156 0.000 0.700 177 V HN 0.645 nan 8.190 nan 0.000 0.467 178 S N -0.411 115.469 115.700 0.300 0.000 2.355 178 S HA -0.173 4.299 4.470 0.004 0.000 0.222 178 S C 2.195 176.861 174.600 0.110 0.000 1.031 178 S CA 1.190 59.514 58.200 0.206 0.000 0.993 178 S CB -0.150 63.167 63.200 0.194 0.000 0.859 178 S HN 0.386 nan 8.310 nan 0.000 0.453 179 K N 1.259 121.730 120.400 0.119 0.000 2.160 179 K HA -0.091 4.232 4.320 0.004 0.000 0.206 179 K C 2.022 178.671 176.600 0.081 0.000 1.047 179 K CA 1.277 57.623 56.287 0.098 0.000 0.930 179 K CB -0.448 32.107 32.500 0.092 0.000 0.720 179 K HN 0.582 nan 8.250 nan 0.000 0.450 180 E N 0.047 120.296 120.200 0.082 0.000 2.072 180 E HA -0.123 4.229 4.350 0.004 0.000 0.191 180 E C 1.957 178.585 176.600 0.046 0.000 0.985 180 E CA 0.851 57.290 56.400 0.065 0.000 0.801 180 E CB 0.039 29.778 29.700 0.065 0.000 0.750 180 E HN 0.009 nan 8.360 nan 0.000 0.452 181 V N 1.099 121.033 119.914 0.033 0.000 2.649 181 V HA -0.156 3.966 4.120 0.004 0.000 0.248 181 V C 1.798 177.842 176.094 -0.085 0.000 1.054 181 V CA 1.457 63.743 62.300 -0.024 0.000 1.073 181 V CB -0.099 31.698 31.823 -0.044 0.000 0.699 181 V HN 0.138 nan 8.190 nan 0.000 0.463 182 K N -0.124 120.222 120.400 -0.089 0.000 2.097 182 K HA -0.188 4.134 4.320 0.004 0.000 0.206 182 K C 1.953 178.550 176.600 -0.006 0.000 1.049 182 K CA 1.860 58.034 56.287 -0.188 0.000 0.933 182 K CB -0.174 32.309 32.500 -0.029 0.000 0.717 182 K HN 0.570 nan 8.250 nan 0.000 0.442 183 E N 0.570 120.815 120.200 0.075 0.000 2.265 183 E HA -0.152 4.200 4.350 0.004 0.000 0.196 183 E C 1.816 178.483 176.600 0.112 0.000 0.996 183 E CA 0.741 57.212 56.400 0.119 0.000 0.832 183 E CB -0.029 29.729 29.700 0.096 0.000 0.756 183 E HN 0.365 nan 8.360 nan 0.000 0.491 184 I N 0.453 121.067 120.570 0.073 0.000 2.480 184 I HA -0.184 3.988 4.170 0.004 0.000 0.251 184 I C 2.181 178.414 176.117 0.194 0.000 1.124 184 I CA 0.544 61.913 61.300 0.115 0.000 1.444 184 I CB -0.110 37.927 38.000 0.062 0.000 1.098 184 I HN 0.114 nan 8.210 nan 0.000 0.428 185 L N 1.020 122.277 121.223 0.058 0.000 2.017 185 L HA -0.160 4.182 4.340 0.004 0.000 0.208 185 L C 2.809 179.857 176.870 0.298 0.000 1.073 185 L CA 1.339 56.219 54.840 0.066 0.000 0.745 185 L CB -0.830 41.011 42.059 -0.363 0.000 0.894 185 L HN 0.209 nan 8.230 nan 0.000 0.432 186 A N -0.405 122.624 122.820 0.348 0.000 2.194 186 A HA -0.232 4.090 4.320 0.004 0.000 0.220 186 A C 1.595 179.301 177.584 0.205 0.000 1.162 186 A CA 1.838 54.100 52.037 0.375 0.000 0.674 186 A CB -0.541 18.667 19.000 0.347 0.000 0.789 186 A HN 0.365 nan 8.150 nan 0.000 0.470 187 D N -2.421 118.062 120.400 0.138 0.000 2.355 187 D HA 0.065 4.707 4.640 0.004 0.000 0.218 187 D C 0.730 176.885 176.300 -0.242 0.000 1.004 187 D CA 0.851 54.804 54.000 -0.078 0.000 0.880 187 D CB -0.034 40.635 40.800 -0.220 0.000 0.911 187 D HN 0.678 nan 8.370 nan 0.000 0.528 188 Y N -0.811 119.571 120.300 0.135 0.000 2.467 188 Y HA 0.226 4.777 4.550 0.002 0.000 0.259 188 Y C 0.242 176.192 175.900 0.083 0.000 1.084 188 Y CA -0.363 57.778 58.100 0.068 0.000 1.275 188 Y CB 1.150 39.527 38.460 -0.138 0.000 1.208 188 Y HN -0.249 nan 8.280 nan 0.000 0.511 189 D N 0.338 120.898 120.400 0.266 0.000 2.318 189 D HA 0.134 4.776 4.640 0.004 0.000 0.233 189 D C -2.357 174.057 176.300 0.190 0.000 1.348 189 D CA -1.898 52.222 54.000 0.199 0.000 0.983 189 D CB 1.661 42.574 40.800 0.188 0.000 1.416 189 D HN -0.128 nan 8.370 nan 0.000 0.558 190 P HA -0.169 nan 4.420 nan 0.000 0.218 190 P C -0.168 177.052 177.300 -0.134 0.000 1.154 190 P CA 1.043 64.152 63.100 0.015 0.000 0.872 190 P CB 0.158 31.862 31.700 0.006 0.000 0.790 191 N N 0.487 119.123 118.700 -0.107 0.000 2.589 191 N HA 0.149 4.891 4.740 0.004 0.000 0.232 191 N C 0.239 175.688 175.510 -0.101 0.000 1.015 191 N CA -0.395 52.541 53.050 -0.191 0.000 0.931 191 N CB 0.398 38.820 38.487 -0.108 0.000 1.150 191 N HN 0.198 nan 8.380 nan 0.000 0.512 192 F N 0.674 120.637 119.950 0.022 0.000 2.717 192 F HA 0.403 4.931 4.527 0.002 0.000 0.297 192 F C 0.845 176.673 175.800 0.047 0.000 1.113 192 F CA -1.250 56.767 58.000 0.029 0.000 1.319 192 F CB -0.065 38.950 39.000 0.025 0.000 1.097 192 F HN 0.349 nan 8.300 nan 0.000 0.595 193 M N 1.565 121.345 119.600 0.300 0.000 4.037 193 M HA -0.128 4.355 4.480 0.004 0.000 0.157 193 M C -1.198 175.335 176.300 0.389 0.000 1.531 193 M CA 0.593 56.071 55.300 0.297 0.000 1.094 193 M CB -0.588 32.135 32.600 0.205 0.000 1.345 193 M HN 0.579 nan 8.290 nan 0.000 0.203 194 A N 7.160 130.188 122.820 0.347 0.000 2.260 194 A HA 0.560 4.882 4.320 0.004 0.000 0.312 194 A C 0.959 178.609 177.584 0.109 0.000 1.321 194 A CA -0.803 51.340 52.037 0.177 0.000 0.928 194 A CB 0.574 19.679 19.000 0.175 0.000 1.158 194 A HN 0.900 nan 8.150 nan 0.000 0.542 195 M N 1.537 121.177 119.600 0.067 0.000 2.108 195 M HA -0.091 4.391 4.480 0.004 0.000 0.261 195 M C 1.164 177.490 176.300 0.043 0.000 1.066 195 M CA 1.959 57.305 55.300 0.077 0.000 1.107 195 M CB -1.545 31.092 32.600 0.062 0.000 1.356 195 M HN 0.939 nan 8.290 nan 0.000 0.406 196 S N -2.630 113.072 115.700 0.002 0.000 3.407 196 S HA 0.419 4.892 4.470 0.004 0.000 0.315 196 S C 0.637 175.238 174.600 0.001 0.000 1.211 196 S CA -0.864 57.349 58.200 0.022 0.000 1.148 196 S CB 0.891 64.103 63.200 0.020 0.000 1.511 196 S HN 0.199 nan 8.310 nan 0.000 0.604 197 L N 1.418 122.671 121.223 0.049 0.000 2.375 197 L HA 0.193 4.535 4.340 0.004 0.000 0.215 197 L C 1.519 178.177 176.870 -0.352 0.000 1.108 197 L CA 1.643 56.510 54.840 0.045 0.000 0.830 197 L CB -0.526 41.778 42.059 0.409 0.000 0.959 197 L HN 0.865 nan 8.230 nan 0.000 0.457 198 D N -2.302 117.855 120.400 -0.404 0.000 2.407 198 D HA 0.045 4.687 4.640 0.004 0.000 0.208 198 D C 0.676 176.693 176.300 -0.472 0.000 1.083 198 D CA -0.070 53.521 54.000 -0.681 0.000 0.844 198 D CB 0.451 40.922 40.800 -0.548 0.000 0.967 198 D HN 0.180 nan 8.370 nan 0.000 0.506 199 E N -0.244 119.745 120.200 -0.351 0.000 2.390 199 E HA 0.782 5.134 4.350 0.004 0.000 0.249 199 E C -1.126 175.234 176.600 -0.400 0.000 0.981 199 E CA -1.392 54.768 56.400 -0.400 0.000 0.860 199 E CB 1.931 31.489 29.700 -0.237 0.000 1.278 199 E HN 0.165 nan 8.360 nan 0.000 0.416 200 A N 0.474 122.988 122.820 -0.510 0.000 2.598 200 A HA 0.309 4.632 4.320 0.004 0.000 0.302 200 A C -2.225 175.128 177.584 -0.384 0.000 0.955 200 A CA -0.787 51.051 52.037 -0.330 0.000 0.734 200 A CB -0.140 18.646 19.000 -0.357 0.000 1.192 200 A HN 0.455 nan 8.150 nan 0.000 0.391 201 Y N 0.855 121.148 120.300 -0.013 0.000 2.409 201 Y HA 0.753 5.306 4.550 0.004 0.000 0.339 201 Y C 0.002 175.922 175.900 0.032 0.000 1.033 201 Y CA -0.646 57.473 58.100 0.032 0.000 1.094 201 Y CB 1.801 40.315 38.460 0.089 0.000 1.210 201 Y HN 0.638 nan 8.280 nan 0.000 0.456 202 L N 1.799 123.122 121.223 0.167 0.000 2.333 202 L HA 0.405 4.747 4.340 0.004 0.000 0.263 202 L C -0.241 176.673 176.870 0.074 0.000 1.014 202 L CA -0.837 54.069 54.840 0.110 0.000 0.820 202 L CB 1.945 44.022 42.059 0.030 0.000 1.352 202 L HN 0.627 nan 8.230 nan 0.000 0.421 203 N N 1.458 120.188 118.700 0.049 0.000 2.990 203 N HA 0.228 4.970 4.740 0.004 0.000 0.288 203 N C 1.048 176.566 175.510 0.013 0.000 1.624 203 N CA -0.077 52.980 53.050 0.012 0.000 0.961 203 N CB 0.410 38.880 38.487 -0.029 0.000 1.259 203 N HN 0.742 nan 8.380 nan 0.000 0.489 204 I N -1.671 118.898 120.570 -0.002 0.000 3.233 204 I HA -0.101 4.071 4.170 0.004 0.000 0.287 204 I C 1.750 177.876 176.117 0.015 0.000 1.329 204 I CA 0.569 61.862 61.300 -0.012 0.000 1.385 204 I CB -0.449 37.486 38.000 -0.109 0.000 1.053 204 I HN 0.217 nan 8.210 nan 0.000 0.525 205 T N 1.687 116.244 114.554 0.007 0.000 2.720 205 T HA -0.252 4.100 4.350 0.004 0.000 0.268 205 T C 1.793 176.503 174.700 0.016 0.000 1.037 205 T CA 2.418 64.520 62.100 0.003 0.000 1.144 205 T CB -0.065 68.799 68.868 -0.007 0.000 0.864 205 T HN 0.562 nan 8.240 nan 0.000 0.444 206 K N 0.249 120.667 120.400 0.030 0.000 1.973 206 K HA -0.110 4.212 4.320 0.004 0.000 0.210 206 K C 2.127 178.757 176.600 0.049 0.000 1.045 206 K CA 2.486 58.792 56.287 0.031 0.000 0.937 206 K CB -1.211 31.311 32.500 0.036 0.000 0.721 206 K HN 0.672 nan 8.250 nan 0.000 0.438 207 H N -0.038 119.007 119.070 -0.041 0.000 2.325 207 H HA -0.165 4.392 4.556 0.003 0.000 0.293 207 H C 1.953 177.173 175.328 -0.180 0.000 1.106 207 H CA 2.449 58.441 56.048 -0.092 0.000 1.247 207 H CB -0.235 29.521 29.762 -0.009 0.000 1.359 207 H HN 0.201 nan 8.280 nan 0.000 0.488 208 L N 0.426 121.751 121.223 0.171 0.000 2.021 208 L HA -0.258 4.084 4.340 0.004 0.000 0.215 208 L C 2.646 179.459 176.870 -0.094 0.000 1.074 208 L CA 1.998 56.868 54.840 0.049 0.000 0.760 208 L CB -0.481 41.592 42.059 0.023 0.000 0.889 208 L HN 0.540 nan 8.230 nan 0.000 0.433 209 E N -0.559 119.595 120.200 -0.076 0.000 2.097 209 E HA -0.310 4.042 4.350 0.004 0.000 0.196 209 E C 2.031 178.533 176.600 -0.162 0.000 1.000 209 E CA 1.660 58.006 56.400 -0.090 0.000 0.804 209 E CB -0.033 29.636 29.700 -0.052 0.000 0.740 209 E HN 0.391 nan 8.360 nan 0.000 0.454 210 E N 1.080 121.134 120.200 -0.243 0.000 2.028 210 E HA -0.179 4.174 4.350 0.004 0.000 0.191 210 E C 2.046 178.181 176.600 -0.775 0.000 0.988 210 E CA 1.193 57.374 56.400 -0.365 0.000 0.799 210 E CB -0.035 29.447 29.700 -0.362 0.000 0.755 210 E HN 0.021 nan 8.360 nan 0.000 0.447 211 R N 0.321 120.167 120.500 -1.089 0.000 2.096 211 R HA -0.222 4.120 4.340 0.004 0.000 0.235 211 R C 2.498 178.471 176.300 -0.545 0.000 1.127 211 R CA 1.829 57.136 56.100 -1.322 0.000 0.968 211 R CB -0.340 29.436 30.300 -0.873 0.000 0.861 211 R HN 0.497 nan 8.270 nan 0.000 0.440 212 Q N 0.125 119.750 119.800 -0.290 0.000 2.118 212 Q HA -0.211 4.131 4.340 0.004 0.000 0.211 212 Q C -0.050 175.927 176.000 -0.038 0.000 0.998 212 Q CA 1.868 57.603 55.803 -0.112 0.000 0.872 212 Q CB -0.551 28.140 28.738 -0.079 0.000 0.925 212 Q HN 0.371 nan 8.270 nan 0.000 0.414 213 N N -0.013 118.672 118.700 -0.025 0.000 3.105 213 N HA 0.176 4.918 4.740 0.004 0.000 0.256 213 N C -1.800 173.882 175.510 0.287 0.000 1.174 213 N CA -0.494 52.611 53.050 0.091 0.000 1.030 213 N CB 0.406 38.937 38.487 0.073 0.000 1.305 213 N HN 0.177 nan 8.380 nan 0.000 0.509 214 W N 1.513 122.801 121.300 -0.020 0.000 3.022 214 W HA 0.396 5.058 4.660 0.003 0.000 0.335 214 W C -2.361 174.144 176.519 -0.023 0.000 1.133 214 W CA -2.149 55.180 57.345 -0.027 0.000 1.219 214 W CB 0.629 30.069 29.460 -0.032 0.000 1.409 214 W HN 0.179 nan 8.180 nan 0.000 0.507 215 P HA 0.026 nan 4.420 nan 0.000 0.269 215 P C 0.684 177.991 177.300 0.013 0.000 1.209 215 P CA 0.021 63.126 63.100 0.007 0.000 0.776 215 P CB 0.742 32.395 31.700 -0.078 0.000 0.876 216 E N 1.147 121.347 120.200 -0.001 0.000 2.501 216 E HA -0.214 4.138 4.350 0.004 0.000 0.203 216 E C 0.365 176.923 176.600 -0.069 0.000 1.072 216 E CA 0.784 57.174 56.400 -0.017 0.000 0.885 216 E CB -0.027 29.652 29.700 -0.035 0.000 0.813 216 E HN 0.339 nan 8.360 nan 0.000 0.556 217 D N 0.582 120.926 120.400 -0.094 0.000 2.137 217 D HA -0.081 4.561 4.640 0.004 0.000 0.202 217 D C 1.215 177.401 176.300 -0.191 0.000 0.970 217 D CA 0.871 54.785 54.000 -0.143 0.000 0.837 217 D CB 0.054 40.769 40.800 -0.142 0.000 0.981 217 D HN 0.196 nan 8.370 nan 0.000 0.475 218 K N 0.546 120.822 120.400 -0.207 0.000 2.525 218 K HA 0.099 4.421 4.320 0.004 0.000 0.192 218 K C 1.169 177.751 176.600 -0.030 0.000 1.029 218 K CA 0.250 56.388 56.287 -0.248 0.000 1.029 218 K CB 0.404 32.521 32.500 -0.638 0.000 0.814 218 K HN -0.008 nan 8.250 nan 0.000 0.503 219 R N 1.161 121.658 120.500 -0.004 0.000 2.543 219 R HA 0.091 4.434 4.340 0.004 0.000 0.323 219 R C -0.199 176.087 176.300 -0.024 0.000 1.002 219 R CA -0.220 55.961 56.100 0.135 0.000 1.106 219 R CB 0.555 30.992 30.300 0.228 0.000 1.280 219 R HN 0.112 nan 8.270 nan 0.000 0.549 220 R N -0.386 119.926 120.500 -0.313 0.000 2.589 220 R HA 0.468 4.810 4.340 0.004 0.000 0.293 220 R C -1.345 174.560 176.300 -0.658 0.000 0.963 220 R CA -0.517 55.349 56.100 -0.389 0.000 0.905 220 R CB 1.067 31.137 30.300 -0.382 0.000 1.144 220 R HN -0.160 nan 8.270 nan 0.000 0.459 221 Y N 1.048 121.194 120.300 -0.255 0.000 2.562 221 Y HA 0.417 4.968 4.550 0.001 0.000 0.345 221 Y C -0.982 174.808 175.900 -0.183 0.000 1.045 221 Y CA -1.191 56.854 58.100 -0.093 0.000 1.028 221 Y CB 1.933 40.589 38.460 0.328 0.000 1.297 221 Y HN 0.427 nan 8.280 nan 0.000 0.463 222 F N 2.448 122.623 119.950 0.375 0.000 2.411 222 F HA 0.350 4.883 4.527 0.009 0.000 0.355 222 F C 1.233 177.238 175.800 0.342 0.000 1.117 222 F CA -0.816 57.343 58.000 0.265 0.000 1.139 222 F CB 0.262 39.364 39.000 0.171 0.000 1.120 222 F HN 0.472 nan 8.300 nan 0.000 0.493 223 I N 1.054 121.891 120.570 0.444 0.000 2.479 223 I HA -0.301 3.871 4.170 0.004 0.000 0.258 223 I C 1.428 177.696 176.117 0.252 0.000 1.165 223 I CA 1.056 62.594 61.300 0.397 0.000 1.422 223 I CB -0.642 37.514 38.000 0.260 0.000 1.087 223 I HN 0.744 nan 8.210 nan 0.000 0.441 282 N N 1.140 119.887 118.700 0.078 0.000 3.127 282 N HA 0.045 4.787 4.740 0.004 0.000 0.317 282 N C -0.602 174.901 175.510 -0.011 0.000 1.242 282 N CA 0.023 53.092 53.050 0.031 0.000 1.203 282 N CB 0.244 38.738 38.487 0.012 0.000 1.462 282 N HN 0.184 nan 8.380 nan 0.000 0.546 283 S N 0.573 116.265 115.700 -0.013 0.000 4.263 283 S HA -0.145 4.327 4.470 0.004 0.000 0.508 283 S C 0.451 174.929 174.600 -0.203 0.000 1.062 283 S CA -0.028 58.087 58.200 -0.142 0.000 0.854 283 S CB -0.188 62.806 63.200 -0.343 0.000 0.878 283 S HN 0.335 nan 8.310 nan 0.000 0.448 284 V N 2.171 121.922 119.914 -0.271 0.000 2.472 284 V HA 0.784 4.906 4.120 0.004 0.000 0.290 284 V C 0.023 175.758 176.094 -0.597 0.000 1.037 284 V CA -0.891 61.142 62.300 -0.444 0.000 0.908 284 V CB 1.602 33.069 31.823 -0.593 0.000 0.985 284 V HN 0.519 nan 8.190 nan 0.000 0.454 285 V N 4.779 124.367 119.914 -0.543 0.000 2.459 285 V HA 0.519 4.641 4.120 0.004 0.000 0.295 285 V C -0.376 175.405 176.094 -0.522 0.000 1.029 285 V CA -0.306 61.734 62.300 -0.434 0.000 0.874 285 V CB 1.376 33.060 31.823 -0.231 0.000 0.985 285 V HN 0.784 nan 8.190 nan 0.000 0.438 286 F N 2.322 122.273 119.950 0.003 0.000 2.394 286 F HA 0.624 5.152 4.527 0.002 0.000 0.340 286 F C 1.316 177.145 175.800 0.048 0.000 1.105 286 F CA -0.028 57.989 58.000 0.028 0.000 1.124 286 F CB 1.182 40.232 39.000 0.085 0.000 1.145 286 F HN 0.663 nan 8.300 nan 0.000 0.505 287 G N 0.747 109.668 108.800 0.202 0.000 2.518 287 G HA2 0.231 4.193 3.960 0.004 0.000 0.284 287 G HA3 0.231 4.193 3.960 0.004 0.000 0.284 287 G C 0.783 175.766 174.900 0.138 0.000 1.362 287 G CA 0.205 45.380 45.100 0.124 0.000 1.065 287 G HN 0.702 nan 8.290 nan 0.000 0.561 288 T N -2.321 112.282 114.554 0.081 0.000 2.990 288 T HA 0.208 4.560 4.350 0.004 0.000 0.250 288 T C 1.406 176.125 174.700 0.030 0.000 1.041 288 T CA 0.553 62.688 62.100 0.058 0.000 1.010 288 T CB -0.212 68.673 68.868 0.028 0.000 1.003 288 T HN 0.756 nan 8.240 nan 0.000 0.499 289 S N 1.372 117.085 115.700 0.023 0.000 2.568 289 S HA 0.571 5.043 4.470 0.004 0.000 0.282 289 S C 1.739 176.333 174.600 -0.010 0.000 1.338 289 S CA -0.271 57.928 58.200 -0.002 0.000 1.045 289 S CB 1.028 64.223 63.200 -0.009 0.000 0.873 289 S HN 0.410 nan 8.310 nan 0.000 0.516 290 A N 1.673 124.475 122.820 -0.031 0.000 1.908 290 A HA -0.171 4.151 4.320 0.004 0.000 0.218 290 A C 2.238 179.779 177.584 -0.072 0.000 1.181 290 A CA 1.950 53.954 52.037 -0.055 0.000 0.627 290 A CB -1.297 17.667 19.000 -0.060 0.000 0.818 290 A HN 0.973 nan 8.150 nan 0.000 0.445 291 Q N -0.119 119.643 119.800 -0.063 0.000 2.197 291 Q HA -0.238 4.105 4.340 0.004 0.000 0.211 291 Q C 1.780 177.749 176.000 -0.052 0.000 0.993 291 Q CA 2.336 58.097 55.803 -0.069 0.000 0.883 291 Q CB -0.210 28.489 28.738 -0.066 0.000 0.916 291 Q HN 0.688 nan 8.270 nan 0.000 0.418 292 E N -0.642 119.546 120.200 -0.020 0.000 2.042 292 E HA -0.090 4.263 4.350 0.004 0.000 0.189 292 E C 2.120 178.685 176.600 -0.059 0.000 0.974 292 E CA 1.241 57.657 56.400 0.026 0.000 0.806 292 E CB -0.692 29.069 29.700 0.102 0.000 0.769 292 E HN 0.409 nan 8.360 nan 0.000 0.451 293 V N 0.473 120.347 119.914 -0.066 0.000 2.546 293 V HA -0.197 3.925 4.120 0.004 0.000 0.254 293 V C 2.139 178.031 176.094 -0.338 0.000 1.076 293 V CA 1.626 63.833 62.300 -0.155 0.000 1.087 293 V CB -0.536 31.211 31.823 -0.126 0.000 0.674 293 V HN 0.012 nan 8.190 nan 0.000 0.470 294 V N -0.008 119.747 119.914 -0.265 0.000 2.488 294 V HA -0.147 3.975 4.120 0.004 0.000 0.246 294 V C 2.747 178.672 176.094 -0.281 0.000 1.046 294 V CA 2.313 64.440 62.300 -0.288 0.000 1.053 294 V CB -0.692 31.017 31.823 -0.191 0.000 0.679 294 V HN 0.551 nan 8.190 nan 0.000 0.458 295 K N -0.049 120.218 120.400 -0.222 0.000 2.103 295 K HA -0.262 4.060 4.320 0.004 0.000 0.207 295 K C 2.169 178.484 176.600 -0.474 0.000 1.048 295 K CA 1.875 58.054 56.287 -0.181 0.000 0.930 295 K CB -0.117 32.389 32.500 0.010 0.000 0.716 295 K HN 0.588 nan 8.250 nan 0.000 0.444 296 E N 1.257 120.910 120.200 -0.912 0.000 2.028 296 E HA -0.185 4.167 4.350 0.004 0.000 0.191 296 E C 1.980 178.222 176.600 -0.598 0.000 0.988 296 E CA 1.074 56.648 56.400 -1.377 0.000 0.799 296 E CB -0.033 29.062 29.700 -1.008 0.000 0.755 296 E HN 0.212 nan 8.360 nan 0.000 0.447 297 I N 0.811 121.056 120.570 -0.542 0.000 2.118 297 I HA -0.329 3.844 4.170 0.004 0.000 0.241 297 I C 2.778 178.736 176.117 -0.265 0.000 1.070 297 I CA 1.259 62.278 61.300 -0.467 0.000 1.327 297 I CB -0.512 37.118 38.000 -0.616 0.000 1.034 297 I HN 0.136 nan 8.210 nan 0.000 0.405 298 R N 0.277 120.639 120.500 -0.230 0.000 2.096 298 R HA -0.226 4.117 4.340 0.004 0.000 0.240 298 R C 2.347 178.622 176.300 -0.042 0.000 1.139 298 R CA 1.947 57.974 56.100 -0.121 0.000 0.952 298 R CB -0.906 29.345 30.300 -0.082 0.000 0.854 298 R HN 0.324 nan 8.270 nan 0.000 0.436 299 F N 1.787 121.628 119.950 -0.183 0.000 2.031 299 F HA -0.193 4.338 4.527 0.006 0.000 0.295 299 F C 2.596 178.337 175.800 -0.098 0.000 1.133 299 F CA 1.517 59.471 58.000 -0.076 0.000 1.188 299 F CB -0.204 38.811 39.000 0.026 0.000 0.974 299 F HN -0.174 nan 8.300 nan 0.000 0.473 300 R N 0.485 120.992 120.500 0.011 0.000 2.113 300 R HA -0.225 4.118 4.340 0.004 0.000 0.244 300 R C 2.280 178.499 176.300 -0.135 0.000 1.142 300 R CA 2.338 58.372 56.100 -0.109 0.000 0.953 300 R CB -0.871 29.365 30.300 -0.107 0.000 0.860 300 R HN 0.411 nan 8.270 nan 0.000 0.438 301 I N 0.557 121.060 120.570 -0.112 0.000 2.118 301 I HA -0.345 3.827 4.170 0.004 0.000 0.241 301 I C 2.717 178.777 176.117 -0.096 0.000 1.070 301 I CA 1.841 63.088 61.300 -0.089 0.000 1.327 301 I CB -0.502 37.443 38.000 -0.092 0.000 1.034 301 I HN 0.326 nan 8.210 nan 0.000 0.405 302 E N 0.941 121.065 120.200 -0.126 0.000 2.038 302 E HA -0.293 4.059 4.350 0.004 0.000 0.195 302 E C 2.179 178.681 176.600 -0.163 0.000 1.000 302 E CA 1.483 57.809 56.400 -0.124 0.000 0.803 302 E CB -0.141 29.481 29.700 -0.131 0.000 0.750 302 E HN 0.383 nan 8.360 nan 0.000 0.448 303 Q N 0.112 119.735 119.800 -0.296 0.000 2.308 303 Q HA -0.167 4.175 4.340 0.004 0.000 0.209 303 Q C 1.478 177.403 176.000 -0.125 0.000 0.985 303 Q CA 1.330 56.967 55.803 -0.276 0.000 0.881 303 Q CB -0.139 28.327 28.738 -0.453 0.000 0.917 303 Q HN 0.322 nan 8.270 nan 0.000 0.443 304 K N 0.141 120.488 120.400 -0.089 0.000 2.440 304 K HA 0.038 4.360 4.320 0.004 0.000 0.206 304 K C 0.655 177.247 176.600 -0.015 0.000 1.025 304 K CA 0.722 56.990 56.287 -0.032 0.000 1.135 304 K CB 0.590 33.085 32.500 -0.008 0.000 0.856 304 K HN 0.209 nan 8.250 nan 0.000 0.502 305 T N -6.168 108.372 114.554 -0.024 0.000 3.245 305 T HA 0.049 4.402 4.350 0.004 0.000 0.261 305 T C 0.697 175.391 174.700 -0.010 0.000 0.842 305 T CA 0.595 62.694 62.100 -0.002 0.000 0.858 305 T CB 0.389 69.273 68.868 0.027 0.000 1.262 305 T HN 0.025 nan 8.240 nan 0.000 0.587 306 T N 1.395 115.933 114.554 -0.026 0.000 7.113 306 T HA -0.122 4.230 4.350 0.004 0.000 0.290 306 T C 0.031 174.727 174.700 -0.007 0.000 2.138 306 T CA 1.092 63.179 62.100 -0.022 0.000 3.555 306 T CB -1.823 67.037 68.868 -0.013 0.000 1.347 306 T HN 0.613 nan 8.240 nan 0.000 0.958 307 L N 2.606 123.833 121.223 0.007 0.000 2.436 307 L HA 0.542 4.884 4.340 0.004 0.000 0.265 307 L C 1.222 178.109 176.870 0.029 0.000 1.168 307 L CA -0.300 54.561 54.840 0.035 0.000 0.815 307 L CB 0.645 42.752 42.059 0.081 0.000 1.109 307 L HN 0.362 nan 8.230 nan 0.000 0.462 308 T N -0.773 113.809 114.554 0.046 0.000 2.952 308 T HA 0.843 5.195 4.350 0.004 0.000 0.286 308 T C -0.402 174.315 174.700 0.028 0.000 1.024 308 T CA -0.766 61.351 62.100 0.028 0.000 1.029 308 T CB 2.234 71.126 68.868 0.039 0.000 1.094 308 T HN 0.763 nan 8.240 nan 0.000 0.515 309 A N 0.886 123.700 122.820 -0.009 0.000 2.556 309 A HA 0.803 5.125 4.320 0.004 0.000 0.294 309 A C -0.450 177.109 177.584 -0.042 0.000 1.091 309 A CA -0.922 51.090 52.037 -0.042 0.000 0.704 309 A CB 1.669 20.608 19.000 -0.101 0.000 1.300 309 A HN 0.828 nan 8.150 nan 0.000 0.406 310 S N -0.492 115.179 115.700 -0.048 0.000 2.532 310 S HA 0.846 5.319 4.470 0.004 0.000 0.301 310 S C -0.198 174.372 174.600 -0.050 0.000 1.083 310 S CA -0.024 58.160 58.200 -0.028 0.000 1.025 310 S CB 1.749 64.953 63.200 0.008 0.000 1.056 310 S HN 1.627 nan 8.310 nan 0.000 0.494 311 A N 1.013 123.813 122.820 -0.033 0.000 2.413 311 A HA 0.889 5.212 4.320 0.004 0.000 0.307 311 A C -0.206 177.390 177.584 0.021 0.000 1.087 311 A CA -0.795 51.219 52.037 -0.039 0.000 0.750 311 A CB 1.517 20.462 19.000 -0.092 0.000 1.296 311 A HN 0.961 nan 8.150 nan 0.000 0.423 312 G N 0.835 109.664 108.800 0.047 0.000 2.644 312 G HA2 0.565 4.527 3.960 0.004 0.000 0.300 312 G HA3 0.565 4.527 3.960 0.004 0.000 0.300 312 G C -0.898 174.029 174.900 0.044 0.000 1.395 312 G CA -0.322 44.820 45.100 0.069 0.000 0.964 312 G HN 0.622 nan 8.290 nan 0.000 0.511 313 I N 2.167 122.745 120.570 0.013 0.000 2.312 313 I HA 0.664 4.836 4.170 0.004 0.000 0.290 313 I C 0.405 176.503 176.117 -0.030 0.000 1.008 313 I CA -0.377 60.912 61.300 -0.018 0.000 1.226 313 I CB 1.652 39.619 38.000 -0.055 0.000 1.371 313 I HN 0.572 nan 8.210 nan 0.000 0.468 314 A N 7.019 129.827 122.820 -0.020 0.000 2.602 314 A HA 0.701 5.023 4.320 0.004 0.000 0.290 314 A C -2.483 175.086 177.584 -0.025 0.000 1.114 314 A CA -1.253 50.759 52.037 -0.042 0.000 0.683 314 A CB 1.234 20.198 19.000 -0.060 0.000 1.281 314 A HN 0.424 nan 8.150 nan 0.000 0.416 315 P HA -0.080 nan 4.420 nan 0.000 0.219 315 P C 0.012 177.299 177.300 -0.021 0.000 1.146 315 P CA 2.035 65.120 63.100 -0.024 0.000 0.808 315 P CB 0.015 31.700 31.700 -0.024 0.000 0.779 316 N N -5.101 113.587 118.700 -0.019 0.000 2.647 316 N HA 0.183 4.925 4.740 0.004 0.000 0.266 316 N C 0.470 175.963 175.510 -0.029 0.000 1.373 316 N CA -0.707 52.324 53.050 -0.031 0.000 0.807 316 N CB -0.183 38.282 38.487 -0.038 0.000 1.513 316 N HN -0.434 nan 8.380 nan 0.000 0.505 317 T N -0.182 114.317 114.554 -0.092 0.000 2.580 317 T HA -0.217 4.135 4.350 0.004 0.000 0.265 317 T C 1.616 176.302 174.700 -0.022 0.000 1.063 317 T CA 1.755 63.752 62.100 -0.171 0.000 1.170 317 T CB -0.390 68.231 68.868 -0.411 0.000 0.863 317 T HN 0.573 nan 8.240 nan 0.000 0.418 318 M N 0.682 120.265 119.600 -0.029 0.000 2.103 318 M HA -0.159 4.324 4.480 0.004 0.000 0.255 318 M C 2.141 178.471 176.300 0.049 0.000 1.074 318 M CA 1.909 57.224 55.300 0.025 0.000 1.090 318 M CB -0.846 31.766 32.600 0.020 0.000 1.325 318 M HN 0.294 nan 8.290 nan 0.000 0.403 319 L N -0.474 120.775 121.223 0.044 0.000 2.044 319 L HA -0.103 4.239 4.340 0.004 0.000 0.205 319 L C 2.752 179.636 176.870 0.023 0.000 1.075 319 L CA 0.960 55.831 54.840 0.052 0.000 0.747 319 L CB -1.094 40.969 42.059 0.008 0.000 0.903 319 L HN 0.359 nan 8.230 nan 0.000 0.435 320 A N 0.547 123.393 122.820 0.043 0.000 1.903 320 A HA -0.333 3.989 4.320 0.004 0.000 0.219 320 A C 2.385 179.994 177.584 0.043 0.000 1.191 320 A CA 2.493 54.579 52.037 0.080 0.000 0.638 320 A CB -0.605 18.510 19.000 0.191 0.000 0.823 320 A HN 0.367 nan 8.150 nan 0.000 0.451 321 K N -0.579 119.812 120.400 -0.016 0.000 2.148 321 K HA -0.056 4.266 4.320 0.004 0.000 0.204 321 K C 1.607 178.108 176.600 -0.165 0.000 1.050 321 K CA 1.394 57.477 56.287 -0.340 0.000 0.942 321 K CB -0.178 32.151 32.500 -0.285 0.000 0.724 321 K HN 0.272 nan 8.250 nan 0.000 0.446 322 V N 0.437 120.337 119.914 -0.023 0.000 2.809 322 V HA -0.236 3.886 4.120 0.004 0.000 0.256 322 V C 2.158 178.285 176.094 0.054 0.000 1.080 322 V CA 1.265 63.590 62.300 0.042 0.000 1.102 322 V CB -0.342 31.573 31.823 0.154 0.000 0.705 322 V HN 0.497 nan 8.190 nan 0.000 0.475 323 C N 0.492 119.802 119.300 0.017 0.000 2.492 323 C HA -0.053 4.409 4.460 0.004 0.000 0.279 323 C C 3.162 178.180 174.990 0.047 0.000 1.335 323 C CA 0.774 59.791 59.018 -0.002 0.000 1.734 323 C CB -0.950 26.792 27.740 0.003 0.000 2.027 323 C HN 0.717 nan 8.230 nan 0.000 0.496 324 S N 1.274 117.012 115.700 0.064 0.000 2.440 324 S HA -0.234 4.238 4.470 0.004 0.000 0.240 324 S C 0.882 175.521 174.600 0.065 0.000 1.014 324 S CA 2.168 60.431 58.200 0.104 0.000 0.980 324 S CB -0.489 62.888 63.200 0.295 0.000 0.775 324 S HN 0.588 nan 8.310 nan 0.000 0.499 325 D N 0.272 120.694 120.400 0.037 0.000 2.369 325 D HA 0.284 4.926 4.640 0.004 0.000 0.211 325 D C 1.572 177.882 176.300 0.015 0.000 1.077 325 D CA 0.137 54.153 54.000 0.026 0.000 0.842 325 D CB 0.104 40.911 40.800 0.011 0.000 0.947 325 D HN 0.283 nan 8.370 nan 0.000 0.509 326 K N 0.412 120.819 120.400 0.011 0.000 2.057 326 K HA 0.082 4.404 4.320 0.004 0.000 0.206 326 K C 0.536 177.153 176.600 0.029 0.000 1.050 326 K CA 1.062 57.339 56.287 -0.017 0.000 0.935 326 K CB 0.235 32.658 32.500 -0.128 0.000 0.715 326 K HN -0.079 nan 8.250 nan 0.000 0.439 327 N N 0.541 119.277 118.700 0.061 0.000 2.416 327 N HA 0.041 4.783 4.740 0.004 0.000 0.267 327 N C -1.105 174.419 175.510 0.024 0.000 1.294 327 N CA -0.108 52.974 53.050 0.053 0.000 0.891 327 N CB 0.861 39.399 38.487 0.085 0.000 1.238 327 N HN 0.116 nan 8.380 nan 0.000 0.508 328 K N 1.677 122.088 120.400 0.018 0.000 2.237 328 K HA 0.309 4.632 4.320 0.004 0.000 0.270 328 K C -2.306 174.271 176.600 -0.039 0.000 1.015 328 K CA -0.946 55.349 56.287 0.013 0.000 0.949 328 K CB 0.650 33.176 32.500 0.044 0.000 0.976 328 K HN -0.088 nan 8.250 nan 0.000 0.472 329 P HA 0.142 nan 4.420 nan 0.000 0.281 329 P C -1.460 175.822 177.300 -0.030 0.000 1.264 329 P CA -0.618 62.456 63.100 -0.042 0.000 0.824 329 P CB 0.449 32.051 31.700 -0.163 0.000 1.092 330 N N -0.249 118.455 118.700 0.006 0.000 2.620 330 N HA -0.087 4.655 4.740 0.004 0.000 0.293 330 N C -0.265 175.247 175.510 0.003 0.000 1.178 330 N CA 0.537 53.590 53.050 0.006 0.000 0.750 330 N CB -1.127 37.365 38.487 0.009 0.000 0.949 330 N HN 0.849 nan 8.380 nan 0.000 0.555 331 G N 1.297 110.101 108.800 0.006 0.000 2.349 331 G HA2 0.489 4.452 3.960 0.004 0.000 0.294 331 G HA3 0.489 4.452 3.960 0.004 0.000 0.294 331 G C -2.018 172.893 174.900 0.018 0.000 1.380 331 G CA -0.296 44.812 45.100 0.014 0.000 0.811 331 G HN 0.638 nan 8.290 nan 0.000 0.519 332 Q N -1.717 118.102 119.800 0.032 0.000 2.630 332 Q HA 0.726 5.068 4.340 0.004 0.000 0.295 332 Q C -2.138 173.918 176.000 0.094 0.000 0.944 332 Q CA -1.207 54.622 55.803 0.042 0.000 0.766 332 Q CB 2.677 31.410 28.738 -0.009 0.000 1.471 332 Q HN 0.932 nan 8.270 nan 0.000 0.416 333 Y N 0.280 120.555 120.300 -0.042 0.000 2.479 333 Y HA 0.382 4.934 4.550 0.003 0.000 0.338 333 Y C -1.732 174.110 175.900 -0.097 0.000 1.055 333 Y CA -0.443 57.623 58.100 -0.056 0.000 1.023 333 Y CB 2.592 41.028 38.460 -0.041 0.000 1.287 333 Y HN 0.835 nan 8.280 nan 0.000 0.447 334 Q N 6.331 125.875 119.800 -0.427 0.000 2.356 334 Q HA 0.585 4.927 4.340 0.004 0.000 0.270 334 Q C -1.884 173.950 176.000 -0.277 0.000 1.058 334 Q CA -0.811 54.852 55.803 -0.234 0.000 0.802 334 Q CB 1.730 30.346 28.738 -0.204 0.000 1.303 334 Q HN 0.821 nan 8.270 nan 0.000 0.444 335 I N 5.108 125.602 120.570 -0.127 0.000 2.328 335 I HA 0.235 4.407 4.170 0.004 0.000 0.287 335 I C 0.123 176.183 176.117 -0.095 0.000 1.012 335 I CA -0.637 60.592 61.300 -0.119 0.000 1.195 335 I CB 0.996 38.867 38.000 -0.215 0.000 1.350 335 I HN 0.561 nan 8.210 nan 0.000 0.464 336 L N 7.675 128.851 121.223 -0.079 0.000 2.482 336 L HA 0.082 4.424 4.340 0.004 0.000 0.273 336 L C -1.268 175.577 176.870 -0.042 0.000 1.228 336 L CA -1.132 53.672 54.840 -0.060 0.000 0.827 336 L CB -0.055 41.973 42.059 -0.052 0.000 1.099 336 L HN 0.356 nan 8.230 nan 0.000 0.494 337 P HA -0.093 nan 4.420 nan 0.000 0.231 337 P C -0.344 176.944 177.300 -0.019 0.000 1.158 337 P CA 0.701 63.785 63.100 -0.027 0.000 0.763 337 P CB -0.094 31.591 31.700 -0.025 0.000 0.805 338 N N -0.402 118.288 118.700 -0.017 0.000 2.525 338 N HA 0.012 4.754 4.740 0.004 0.000 0.271 338 N C 1.005 176.511 175.510 -0.007 0.000 1.194 338 N CA -0.295 52.748 53.050 -0.011 0.000 0.964 338 N CB 1.039 39.520 38.487 -0.010 0.000 1.126 338 N HN -0.045 nan 8.380 nan 0.000 0.452 339 R N 0.315 120.810 120.500 -0.008 0.000 2.120 339 R HA -0.199 4.143 4.340 0.004 0.000 0.234 339 R C 1.519 177.816 176.300 -0.004 0.000 1.123 339 R CA 1.343 57.438 56.100 -0.009 0.000 0.975 339 R CB -0.001 30.290 30.300 -0.015 0.000 0.866 339 R HN 0.609 nan 8.270 nan 0.000 0.446 340 Q N 0.545 120.344 119.800 -0.002 0.000 2.084 340 Q HA -0.083 4.260 4.340 0.004 0.000 0.202 340 Q C 1.865 177.880 176.000 0.024 0.000 0.978 340 Q CA 2.209 58.015 55.803 0.004 0.000 0.844 340 Q CB -0.396 28.344 28.738 0.003 0.000 0.898 340 Q HN 0.449 nan 8.270 nan 0.000 0.426 341 A N -0.585 122.251 122.820 0.025 0.000 1.865 341 A HA -0.192 4.130 4.320 0.004 0.000 0.217 341 A C 2.308 179.942 177.584 0.083 0.000 1.191 341 A CA 1.917 53.982 52.037 0.047 0.000 0.623 341 A CB -1.152 17.858 19.000 0.016 0.000 0.826 341 A HN 0.260 nan 8.150 nan 0.000 0.444 342 V N 0.095 120.041 119.914 0.054 0.000 2.278 342 V HA -0.368 3.754 4.120 0.004 0.000 0.251 342 V C 2.754 178.916 176.094 0.113 0.000 1.062 342 V CA 2.334 64.682 62.300 0.080 0.000 1.038 342 V CB -0.729 31.116 31.823 0.036 0.000 0.646 342 V HN 0.534 nan 8.190 nan 0.000 0.447 343 M N -0.483 119.149 119.600 0.054 0.000 2.067 343 M HA -0.134 4.349 4.480 0.004 0.000 0.260 343 M C 2.008 178.333 176.300 0.042 0.000 1.069 343 M CA 1.622 56.935 55.300 0.021 0.000 1.117 343 M CB -1.566 31.020 32.600 -0.022 0.000 1.334 343 M HN 0.346 nan 8.290 nan 0.000 0.407 344 D N -0.471 119.968 120.400 0.064 0.000 2.265 344 D HA -0.151 4.491 4.640 0.004 0.000 0.208 344 D C 1.795 178.158 176.300 0.106 0.000 0.977 344 D CA 0.912 54.952 54.000 0.067 0.000 0.871 344 D CB -0.279 40.565 40.800 0.074 0.000 0.925 344 D HN 0.308 nan 8.370 nan 0.000 0.485 345 F N 0.847 120.796 119.950 -0.002 0.000 2.219 345 F HA 0.078 4.607 4.527 0.004 0.000 0.294 345 F C 2.072 177.850 175.800 -0.037 0.000 1.086 345 F CA 0.598 58.591 58.000 -0.011 0.000 1.330 345 F CB -0.039 38.967 39.000 0.009 0.000 1.047 345 F HN -0.183 nan 8.300 nan 0.000 0.495 346 I N 0.107 120.661 120.570 -0.028 0.000 2.406 346 I HA -0.216 3.956 4.170 0.004 0.000 0.249 346 I C 2.394 178.429 176.117 -0.136 0.000 1.122 346 I CA 0.888 62.114 61.300 -0.123 0.000 1.431 346 I CB -0.641 37.351 38.000 -0.013 0.000 1.087 346 I HN 0.050 nan 8.210 nan 0.000 0.424 347 K N 1.282 121.632 120.400 -0.083 0.000 2.067 347 K HA -0.311 4.011 4.320 0.004 0.000 0.226 347 K C 0.828 177.376 176.600 -0.088 0.000 1.046 347 K CA 2.623 58.868 56.287 -0.070 0.000 0.967 347 K CB -0.149 32.322 32.500 -0.047 0.000 0.749 347 K HN 0.241 nan 8.250 nan 0.000 0.456 348 D N 0.170 120.496 120.400 -0.122 0.000 2.388 348 D HA 0.059 4.701 4.640 0.004 0.000 0.221 348 D C -0.480 175.716 176.300 -0.172 0.000 1.133 348 D CA -0.194 53.732 54.000 -0.122 0.000 0.831 348 D CB 0.093 40.832 40.800 -0.101 0.000 0.962 348 D HN 0.113 nan 8.370 nan 0.000 0.502 349 L N 2.147 123.230 121.223 -0.234 0.000 2.477 349 L HA 0.218 4.560 4.340 0.004 0.000 0.272 349 L C -2.334 174.430 176.870 -0.177 0.000 1.157 349 L CA -1.120 53.552 54.840 -0.279 0.000 0.889 349 L CB 0.321 42.164 42.059 -0.360 0.000 1.158 349 L HN -0.243 nan 8.230 nan 0.000 0.473 350 P HA -0.052 nan 4.420 nan 0.000 0.269 350 P C 0.520 177.756 177.300 -0.106 0.000 1.211 350 P CA 0.034 63.069 63.100 -0.109 0.000 0.781 350 P CB 0.575 32.218 31.700 -0.094 0.000 0.877 351 I N 2.436 122.950 120.570 -0.094 0.000 2.235 351 I HA -0.089 4.083 4.170 0.004 0.000 0.241 351 I C 2.202 178.270 176.117 -0.082 0.000 1.085 351 I CA 1.382 62.619 61.300 -0.105 0.000 1.378 351 I CB -0.611 37.312 38.000 -0.129 0.000 1.076 351 I HN 0.166 nan 8.210 nan 0.000 0.415 352 R N 1.254 121.717 120.500 -0.063 0.000 2.139 352 R HA -0.192 4.150 4.340 0.004 0.000 0.243 352 R C 1.960 178.243 176.300 -0.028 0.000 1.145 352 R CA 1.484 57.562 56.100 -0.037 0.000 0.976 352 R CB -0.522 29.762 30.300 -0.028 0.000 0.866 352 R HN 0.181 nan 8.270 nan 0.000 0.449 353 K N 0.045 120.418 120.400 -0.044 0.000 2.218 353 K HA -0.034 4.288 4.320 0.004 0.000 0.205 353 K C 0.272 176.860 176.600 -0.021 0.000 1.046 353 K CA 0.706 56.970 56.287 -0.039 0.000 0.933 353 K CB -0.560 31.900 32.500 -0.066 0.000 0.728 353 K HN 0.115 nan 8.250 nan 0.000 0.454 354 V N 2.056 121.958 119.914 -0.020 0.000 2.655 354 V HA -0.048 4.075 4.120 0.004 0.000 0.300 354 V C 0.774 176.895 176.094 0.045 0.000 1.044 354 V CA -0.102 62.202 62.300 0.006 0.000 1.095 354 V CB 1.245 33.058 31.823 -0.017 0.000 0.952 354 V HN 0.146 nan 8.190 nan 0.000 0.485 355 S N 3.765 119.503 115.700 0.062 0.000 2.437 355 S HA 0.485 4.958 4.470 0.004 0.000 0.304 355 S C 0.927 175.620 174.600 0.155 0.000 1.167 355 S CA 0.540 58.790 58.200 0.082 0.000 1.106 355 S CB -0.556 62.686 63.200 0.070 0.000 1.099 355 S HN 1.279 nan 8.310 nan 0.000 0.524 356 G N 4.951 113.842 108.800 0.152 0.000 3.709 356 G HA2 -0.099 3.863 3.960 0.004 0.000 0.196 356 G HA3 -0.099 3.863 3.960 0.004 0.000 0.196 356 G C -0.168 174.853 174.900 0.200 0.000 1.177 356 G CA -0.504 44.718 45.100 0.204 0.000 0.906 356 G HN 0.596 nan 8.290 nan 0.000 0.416 357 I N 3.693 124.386 120.570 0.206 0.000 2.421 357 I HA 0.475 4.647 4.170 0.004 0.000 0.291 357 I C 1.414 177.569 176.117 0.062 0.000 1.089 357 I CA 0.538 61.913 61.300 0.124 0.000 1.354 357 I CB -0.047 37.969 38.000 0.026 0.000 1.413 357 I HN 0.263 nan 8.210 nan 0.000 0.513 358 G N 5.914 114.747 108.800 0.055 0.000 2.945 358 G HA2 0.228 4.190 3.960 0.004 0.000 0.156 358 G HA3 0.228 4.190 3.960 0.004 0.000 0.156 358 G C 0.812 175.727 174.900 0.024 0.000 1.375 358 G CA -0.196 44.926 45.100 0.036 0.000 1.039 358 G HN 0.559 nan 8.290 nan 0.000 0.586 359 K N -1.221 119.195 120.400 0.026 0.000 2.067 359 K HA 0.056 4.378 4.320 0.004 0.000 0.203 359 K C 2.529 179.145 176.600 0.027 0.000 1.048 359 K CA 0.815 57.115 56.287 0.022 0.000 0.954 359 K CB -0.237 32.277 32.500 0.023 0.000 0.737 359 K HN 0.170 nan 8.250 nan 0.000 0.444 360 V N 1.068 121.004 119.914 0.036 0.000 2.307 360 V HA -0.216 3.906 4.120 0.004 0.000 0.245 360 V C 2.158 178.288 176.094 0.061 0.000 1.045 360 V CA 2.254 64.583 62.300 0.048 0.000 1.024 360 V CB -0.680 31.176 31.823 0.054 0.000 0.651 360 V HN 0.423 nan 8.190 nan 0.000 0.449 361 T N -0.155 114.433 114.554 0.057 0.000 2.720 361 T HA -0.261 4.092 4.350 0.004 0.000 0.268 361 T C 1.884 176.589 174.700 0.008 0.000 1.037 361 T CA 1.906 64.036 62.100 0.050 0.000 1.144 361 T CB -0.278 68.620 68.868 0.051 0.000 0.864 361 T HN 0.714 nan 8.240 nan 0.000 0.444 362 E N 0.840 121.038 120.200 -0.003 0.000 2.204 362 E HA -0.181 4.171 4.350 0.004 0.000 0.195 362 E C 2.193 178.793 176.600 -0.000 0.000 0.990 362 E CA 1.072 57.459 56.400 -0.021 0.000 0.821 362 E CB -0.034 29.655 29.700 -0.017 0.000 0.750 362 E HN 0.405 nan 8.360 nan 0.000 0.477 363 K N -0.189 120.224 120.400 0.023 0.000 2.098 363 K HA -0.042 4.281 4.320 0.004 0.000 0.203 363 K C 2.188 178.820 176.600 0.054 0.000 1.051 363 K CA 0.846 57.152 56.287 0.031 0.000 0.957 363 K CB 0.039 32.558 32.500 0.032 0.000 0.738 363 K HN 0.169 nan 8.250 nan 0.000 0.447 364 M N 0.873 120.527 119.600 0.090 0.000 2.064 364 M HA -0.142 4.340 4.480 0.004 0.000 0.260 364 M C 2.153 178.545 176.300 0.153 0.000 1.073 364 M CA 1.460 56.851 55.300 0.151 0.000 1.124 364 M CB -0.300 32.460 32.600 0.268 0.000 1.326 364 M HN 0.137 nan 8.290 nan 0.000 0.410 365 L N 0.102 121.400 121.223 0.125 0.000 2.129 365 L HA -0.260 4.082 4.340 0.004 0.000 0.212 365 L C 2.502 179.393 176.870 0.035 0.000 1.087 365 L CA 1.433 56.315 54.840 0.068 0.000 0.757 365 L CB -0.791 41.210 42.059 -0.096 0.000 0.896 365 L HN 0.388 nan 8.230 nan 0.000 0.434 366 K N 0.375 120.788 120.400 0.021 0.000 2.217 366 K HA -0.093 4.229 4.320 0.004 0.000 0.202 366 K C 2.097 178.709 176.600 0.020 0.000 1.051 366 K CA 0.910 57.202 56.287 0.009 0.000 0.952 366 K CB 0.049 32.550 32.500 0.002 0.000 0.736 366 K HN 0.241 nan 8.250 nan 0.000 0.453 367 A N 0.873 123.715 122.820 0.036 0.000 2.019 367 A HA -0.079 4.243 4.320 0.004 0.000 0.219 367 A C 1.723 179.323 177.584 0.027 0.000 1.164 367 A CA 1.096 53.152 52.037 0.031 0.000 0.644 367 A CB -0.306 18.718 19.000 0.041 0.000 0.805 367 A HN 0.316 nan 8.150 nan 0.000 0.449 368 L N -1.204 120.043 121.223 0.039 0.000 2.592 368 L HA 0.330 4.672 4.340 0.004 0.000 0.227 368 L C 1.283 178.165 176.870 0.020 0.000 1.127 368 L CA 0.580 55.439 54.840 0.031 0.000 0.884 368 L CB -0.058 42.035 42.059 0.056 0.000 1.065 368 L HN 0.464 nan 8.230 nan 0.000 0.457 369 G N 1.228 110.037 108.800 0.014 0.000 2.303 369 G HA2 -0.241 3.721 3.960 0.004 0.000 0.260 369 G HA3 -0.241 3.721 3.960 0.004 0.000 0.260 369 G C -0.153 174.747 174.900 0.000 0.000 1.106 369 G CA -0.327 44.776 45.100 0.004 0.000 0.900 369 G HN 0.272 nan 8.290 nan 0.000 0.495 370 I N 0.575 121.142 120.570 -0.004 0.000 2.411 370 I HA 0.365 4.537 4.170 0.004 0.000 0.284 370 I C 0.837 176.930 176.117 -0.039 0.000 1.012 370 I CA -1.115 60.172 61.300 -0.022 0.000 1.119 370 I CB 1.079 39.060 38.000 -0.030 0.000 1.261 370 I HN -0.036 nan 8.210 nan 0.000 0.448 371 I N 2.654 123.200 120.570 -0.040 0.000 3.673 371 I HA 0.048 4.220 4.170 0.004 0.000 0.281 371 I C 1.529 177.608 176.117 -0.063 0.000 1.182 371 I CA 0.830 62.102 61.300 -0.048 0.000 1.391 371 I CB -0.472 37.505 38.000 -0.038 0.000 1.383 371 I HN 0.545 nan 8.210 nan 0.000 0.456 372 T N -1.514 113.005 114.554 -0.058 0.000 2.902 372 T HA 0.193 4.545 4.350 0.004 0.000 0.287 372 T C 1.069 175.729 174.700 -0.067 0.000 1.048 372 T CA -0.193 61.865 62.100 -0.070 0.000 0.941 372 T CB 1.478 70.308 68.868 -0.063 0.000 1.432 372 T HN 0.182 nan 8.240 nan 0.000 0.586 373 C N -0.048 119.213 119.300 -0.065 0.000 2.780 373 C HA 0.237 4.699 4.460 0.004 0.000 0.267 373 C C 2.913 177.912 174.990 0.014 0.000 1.266 373 C CA 0.208 59.201 59.018 -0.042 0.000 1.709 373 C CB -1.308 26.399 27.740 -0.055 0.000 1.975 373 C HN 0.983 nan 8.230 nan 0.000 0.582 374 T N 1.426 115.984 114.554 0.006 0.000 2.770 374 T HA -0.109 4.243 4.350 0.004 0.000 0.263 374 T C 1.820 176.569 174.700 0.083 0.000 1.039 374 T CA 1.339 63.468 62.100 0.049 0.000 1.142 374 T CB -0.161 68.717 68.868 0.016 0.000 0.868 374 T HN 0.612 nan 8.240 nan 0.000 0.435 375 E N 1.459 121.680 120.200 0.034 0.000 2.038 375 E HA -0.127 4.225 4.350 0.004 0.000 0.195 375 E C 2.249 178.873 176.600 0.040 0.000 1.000 375 E CA 0.868 57.285 56.400 0.027 0.000 0.803 375 E CB -0.810 28.889 29.700 -0.001 0.000 0.750 375 E HN 0.285 nan 8.360 nan 0.000 0.448 376 L N 0.787 122.024 121.223 0.025 0.000 2.197 376 L HA -0.222 4.120 4.340 0.004 0.000 0.215 376 L C 2.317 179.246 176.870 0.100 0.000 1.095 376 L CA 1.508 56.365 54.840 0.028 0.000 0.764 376 L CB -0.653 41.385 42.059 -0.036 0.000 0.897 376 L HN 0.142 nan 8.230 nan 0.000 0.436 377 Y N 0.260 120.570 120.300 0.017 0.000 2.138 377 Y HA -0.229 4.323 4.550 0.004 0.000 0.286 377 Y C 2.630 178.555 175.900 0.041 0.000 1.115 377 Y CA 2.023 60.144 58.100 0.036 0.000 1.105 377 Y CB -0.662 37.811 38.460 0.020 0.000 1.004 377 Y HN 0.489 nan 8.280 nan 0.000 0.494 378 Q N -0.510 119.240 119.800 -0.082 0.000 2.112 378 Q HA -0.254 4.088 4.340 0.004 0.000 0.206 378 Q C 1.724 177.639 176.000 -0.142 0.000 0.987 378 Q CA 1.698 57.403 55.803 -0.163 0.000 0.858 378 Q CB -0.721 28.016 28.738 -0.002 0.000 0.905 378 Q HN 0.486 nan 8.270 nan 0.000 0.420 379 Q N 1.021 120.786 119.800 -0.057 0.000 2.541 379 Q HA -0.096 4.246 4.340 0.004 0.000 0.215 379 Q C 2.013 177.997 176.000 -0.028 0.000 0.977 379 Q CA 1.102 56.889 55.803 -0.027 0.000 0.934 379 Q CB -0.215 28.537 28.738 0.024 0.000 0.988 379 Q HN 0.602 nan 8.270 nan 0.000 0.521 380 R N -0.098 120.351 120.500 -0.085 0.000 2.119 380 R HA -0.194 4.148 4.340 0.004 0.000 0.246 380 R C 2.005 178.240 176.300 -0.107 0.000 1.146 380 R CA 1.564 57.631 56.100 -0.055 0.000 0.962 380 R CB -0.812 29.398 30.300 -0.151 0.000 0.863 380 R HN 0.104 nan 8.270 nan 0.000 0.442 381 A N 2.316 125.049 122.820 -0.146 0.000 1.849 381 A HA -0.161 4.161 4.320 0.004 0.000 0.217 381 A C 2.337 179.813 177.584 -0.181 0.000 1.202 381 A CA 1.613 53.548 52.037 -0.171 0.000 0.629 381 A CB -0.832 18.088 19.000 -0.132 0.000 0.834 381 A HN 0.404 nan 8.150 nan 0.000 0.447 382 L N -0.477 120.677 121.223 -0.115 0.000 2.079 382 L HA -0.180 4.162 4.340 0.004 0.000 0.210 382 L C 2.521 179.333 176.870 -0.097 0.000 1.081 382 L CA 1.502 56.281 54.840 -0.102 0.000 0.752 382 L CB -0.350 41.674 42.059 -0.059 0.000 0.896 382 L HN 0.476 nan 8.230 nan 0.000 0.433 383 L N -0.209 121.011 121.223 -0.006 0.000 2.081 383 L HA -0.247 4.095 4.340 0.004 0.000 0.212 383 L C 2.631 179.471 176.870 -0.049 0.000 1.080 383 L CA 1.691 56.625 54.840 0.156 0.000 0.754 383 L CB -0.614 41.680 42.059 0.390 0.000 0.893 383 L HN 0.436 nan 8.230 nan 0.000 0.433 384 S N -0.796 114.638 115.700 -0.443 0.000 2.595 384 S HA -0.013 4.459 4.470 0.004 0.000 0.235 384 S C 1.412 175.682 174.600 -0.550 0.000 0.974 384 S CA 0.523 58.060 58.200 -1.104 0.000 0.942 384 S CB -0.272 61.949 63.200 -1.632 0.000 0.766 384 S HN 0.442 nan 8.310 nan 0.000 0.536 385 L N -0.143 120.898 121.223 -0.303 0.000 2.906 385 L HA 0.440 4.782 4.340 0.004 0.000 0.255 385 L C 1.050 177.812 176.870 -0.180 0.000 1.166 385 L CA 0.126 54.842 54.840 -0.206 0.000 0.977 385 L CB 0.081 42.036 42.059 -0.175 0.000 1.313 385 L HN 0.315 nan 8.230 nan 0.000 0.549 386 L N -1.954 119.139 121.223 -0.216 0.000 2.953 386 L HA 0.282 4.625 4.340 0.004 0.000 0.258 386 L C -0.268 176.351 176.870 -0.419 0.000 1.100 386 L CA 0.123 54.743 54.840 -0.367 0.000 0.971 386 L CB 0.640 42.354 42.059 -0.575 0.000 1.474 386 L HN -0.036 nan 8.230 nan 0.000 0.540 387 F N 0.833 120.812 119.950 0.049 0.000 2.458 387 F HA 0.343 4.872 4.527 0.004 0.000 0.336 387 F C 0.892 176.755 175.800 0.105 0.000 1.114 387 F CA -1.020 57.017 58.000 0.061 0.000 0.987 387 F CB 1.567 40.574 39.000 0.012 0.000 1.130 387 F HN -0.246 nan 8.300 nan 0.000 0.458 388 S N 2.731 118.572 115.700 0.236 0.000 2.737 388 S HA -0.119 4.353 4.470 0.004 0.000 0.315 388 S C 1.500 176.121 174.600 0.035 0.000 1.236 388 S CA 0.234 58.499 58.200 0.109 0.000 1.093 388 S CB -0.107 63.123 63.200 0.051 0.000 0.832 388 S HN 0.858 nan 8.310 nan 0.000 0.507 389 E N 3.726 123.937 120.200 0.018 0.000 2.464 389 E HA -0.423 3.929 4.350 0.004 0.000 0.250 389 E C 1.948 178.078 176.600 -0.783 0.000 1.063 389 E CA 2.760 58.890 56.400 -0.451 0.000 1.155 389 E CB -0.842 28.656 29.700 -0.336 0.000 1.041 389 E HN 0.892 nan 8.360 nan 0.000 0.495 390 T N -1.572 112.752 114.554 -0.383 0.000 2.792 390 T HA -0.308 4.044 4.350 0.004 0.000 0.268 390 T C 1.967 176.517 174.700 -0.250 0.000 1.059 390 T CA 2.347 64.303 62.100 -0.240 0.000 1.136 390 T CB -0.700 68.091 68.868 -0.128 0.000 0.846 390 T HN 0.324 nan 8.240 nan 0.000 0.489 391 S N 0.970 116.483 115.700 -0.311 0.000 2.355 391 S HA -0.032 4.440 4.470 0.004 0.000 0.216 391 S C 2.094 176.378 174.600 -0.527 0.000 1.037 391 S CA 0.814 58.781 58.200 -0.388 0.000 0.955 391 S CB -0.941 62.014 63.200 -0.409 0.000 0.877 391 S HN 0.855 nan 8.310 nan 0.000 0.488 392 W N 0.952 121.993 121.300 -0.432 0.000 2.421 392 W HA -0.091 4.571 4.660 0.004 0.000 0.270 392 W C 1.655 178.155 176.519 -0.033 0.000 1.233 392 W CA 0.892 58.056 57.345 -0.302 0.000 1.226 392 W CB -1.237 28.177 29.460 -0.076 0.000 1.121 392 W HN 0.401 nan 8.180 nan 0.000 0.579 393 H N 0.141 118.851 119.070 -0.600 0.000 2.321 393 H HA -0.196 4.362 4.556 0.004 0.000 0.300 393 H C 1.945 177.173 175.328 -0.168 0.000 1.087 393 H CA 1.983 57.750 56.048 -0.468 0.000 1.319 393 H CB -1.372 28.133 29.762 -0.428 0.000 1.379 393 H HN 0.236 nan 8.280 nan 0.000 0.501 394 Y N 0.916 121.221 120.300 0.010 0.000 2.030 394 Y HA -0.287 4.265 4.550 0.003 0.000 0.274 394 Y C 2.510 178.582 175.900 0.287 0.000 1.153 394 Y CA 1.693 59.897 58.100 0.172 0.000 1.115 394 Y CB -1.159 37.338 38.460 0.061 0.000 0.969 394 Y HN 0.132 nan 8.280 nan 0.000 0.488 395 F N -1.101 118.870 119.950 0.034 0.000 2.184 395 F HA -0.313 4.216 4.527 0.003 0.000 0.301 395 F C 2.301 178.102 175.800 0.001 0.000 1.076 395 F CA 0.601 58.571 58.000 -0.049 0.000 1.295 395 F CB -0.460 38.590 39.000 0.083 0.000 1.026 395 F HN 0.256 nan 8.300 nan 0.000 0.494 396 L N 0.268 121.642 121.223 0.251 0.000 2.027 396 L HA -0.217 4.125 4.340 0.004 0.000 0.206 396 L C 2.480 179.375 176.870 0.041 0.000 1.074 396 L CA 1.903 56.840 54.840 0.163 0.000 0.745 396 L CB -1.311 40.854 42.059 0.177 0.000 0.898 396 L HN 0.075 nan 8.230 nan 0.000 0.433 397 H N -0.569 118.557 119.070 0.095 0.000 2.290 397 H HA -0.147 4.411 4.556 0.004 0.000 0.298 397 H C 2.327 177.638 175.328 -0.028 0.000 1.087 397 H CA 2.081 58.138 56.048 0.014 0.000 1.291 397 H CB -0.476 29.288 29.762 0.004 0.000 1.369 397 H HN 0.277 nan 8.280 nan 0.000 0.492 398 I N 1.136 121.711 120.570 0.008 0.000 2.151 398 I HA -0.281 3.891 4.170 0.004 0.000 0.243 398 I C 2.687 178.804 176.117 0.001 0.000 1.080 398 I CA 1.759 63.019 61.300 -0.066 0.000 1.339 398 I CB -0.650 37.227 38.000 -0.205 0.000 1.039 398 I HN 0.265 nan 8.210 nan 0.000 0.409 399 S N -0.109 115.621 115.700 0.051 0.000 2.447 399 S HA -0.059 4.414 4.470 0.004 0.000 0.233 399 S C 1.824 176.461 174.600 0.062 0.000 1.006 399 S CA 0.898 59.156 58.200 0.097 0.000 0.957 399 S CB -0.676 62.664 63.200 0.233 0.000 0.773 399 S HN 0.472 nan 8.310 nan 0.000 0.507 400 L N 0.553 121.815 121.223 0.066 0.000 2.513 400 L HA 0.352 4.695 4.340 0.004 0.000 0.222 400 L C 1.628 178.504 176.870 0.010 0.000 1.096 400 L CA 0.362 55.208 54.840 0.009 0.000 0.857 400 L CB -0.314 41.771 42.059 0.044 0.000 1.026 400 L HN 0.568 nan 8.230 nan 0.000 0.469 401 G N 1.117 109.938 108.800 0.035 0.000 2.171 401 G HA2 -0.225 3.737 3.960 0.004 0.000 0.238 401 G HA3 -0.225 3.737 3.960 0.004 0.000 0.238 401 G C -0.102 174.819 174.900 0.035 0.000 1.039 401 G CA -0.321 44.803 45.100 0.041 0.000 0.759 401 G HN 0.156 nan 8.290 nan 0.000 0.501 402 L N -0.051 121.203 121.223 0.051 0.000 2.309 402 L HA 0.789 5.131 4.340 0.004 0.000 0.282 402 L C 0.991 177.851 176.870 -0.015 0.000 1.036 402 L CA -0.089 54.767 54.840 0.027 0.000 0.806 402 L CB 1.598 43.712 42.059 0.091 0.000 1.220 402 L HN 0.325 nan 8.230 nan 0.000 0.429 403 G N 0.790 109.554 108.800 -0.059 0.000 2.975 403 G HA2 0.394 4.356 3.960 0.004 0.000 0.291 403 G HA3 0.394 4.356 3.960 0.004 0.000 0.291 403 G C -1.378 173.456 174.900 -0.110 0.000 1.334 403 G CA -0.336 44.719 45.100 -0.076 0.000 0.843 403 G HN 0.448 nan 8.290 nan 0.000 0.548 404 S N -1.760 113.873 115.700 -0.111 0.000 2.632 404 S HA 0.565 5.037 4.470 0.004 0.000 0.267 404 S C 0.598 175.149 174.600 -0.081 0.000 1.276 404 S CA 0.453 58.590 58.200 -0.105 0.000 0.998 404 S CB 0.794 63.923 63.200 -0.118 0.000 0.953 404 S HN 0.872 nan 8.310 nan 0.000 0.547 405 T N 1.616 116.147 114.554 -0.038 0.000 3.541 405 T HA 0.276 4.628 4.350 0.004 0.000 0.309 405 T C -0.533 174.200 174.700 0.054 0.000 0.973 405 T CA -0.325 61.768 62.100 -0.011 0.000 0.993 405 T CB -0.350 68.515 68.868 -0.006 0.000 1.206 405 T HN 0.671 nan 8.240 nan 0.000 0.489 406 H N 1.323 120.352 119.070 -0.069 0.000 3.278 406 H HA 0.365 4.923 4.556 0.004 0.000 0.326 406 H C -1.249 174.045 175.328 -0.057 0.000 1.113 406 H CA -0.686 55.333 56.048 -0.048 0.000 1.553 406 H CB 0.616 30.354 29.762 -0.041 0.000 1.997 406 H HN 0.154 nan 8.280 nan 0.000 0.456 407 L N 3.492 124.674 121.223 -0.068 0.000 2.417 407 L HA 0.323 4.665 4.340 0.004 0.000 0.268 407 L C 1.465 178.382 176.870 0.078 0.000 1.158 407 L CA -0.276 54.557 54.840 -0.011 0.000 0.819 407 L CB 0.675 42.724 42.059 -0.015 0.000 1.112 407 L HN 0.631 nan 8.230 nan 0.000 0.458 408 T N -1.066 113.541 114.554 0.089 0.000 2.897 408 T HA 0.539 4.891 4.350 0.004 0.000 0.278 408 T C -0.071 174.657 174.700 0.047 0.000 0.981 408 T CA -0.969 61.193 62.100 0.103 0.000 0.973 408 T CB 1.374 70.281 68.868 0.065 0.000 1.092 408 T HN 0.513 nan 8.240 nan 0.000 0.543 409 R N 0.621 121.144 120.500 0.039 0.000 2.205 409 R HA 0.285 4.627 4.340 0.004 0.000 0.342 409 R C -0.220 176.076 176.300 -0.006 0.000 1.058 409 R CA -0.016 56.087 56.100 0.004 0.000 0.904 409 R CB -1.541 28.764 30.300 0.007 0.000 1.089 409 R HN 0.835 nan 8.270 nan 0.000 0.471 410 D N 2.890 123.280 120.400 -0.016 0.000 2.954 410 D HA -0.230 4.412 4.640 0.004 0.000 0.221 410 D C 0.245 176.533 176.300 -0.019 0.000 1.177 410 D CA 1.865 55.855 54.000 -0.017 0.000 0.745 410 D CB -0.590 40.194 40.800 -0.027 0.000 1.060 410 D HN 0.891 nan 8.370 nan 0.000 0.408 411 G N 1.047 109.839 108.800 -0.013 0.000 2.759 411 G HA2 -0.264 3.698 3.960 0.004 0.000 0.325 411 G HA3 -0.264 3.698 3.960 0.004 0.000 0.325 411 G C 0.219 175.095 174.900 -0.040 0.000 0.312 411 G CA 0.087 45.174 45.100 -0.021 0.000 1.249 411 G HN 0.246 nan 8.290 nan 0.000 0.331 412 E N 0.184 120.354 120.200 -0.050 0.000 3.669 412 E HA -0.199 4.153 4.350 0.004 0.000 0.307 412 E C 1.361 177.878 176.600 -0.139 0.000 0.807 412 E CA 0.857 57.203 56.400 -0.089 0.000 1.014 412 E CB 0.346 29.997 29.700 -0.081 0.000 0.979 412 E HN 0.859 nan 8.360 nan 0.000 0.535 413 R N 3.014 123.397 120.500 -0.195 0.000 2.566 413 R HA -0.029 4.313 4.340 0.004 0.000 0.273 413 R C 0.780 176.875 176.300 -0.342 0.000 0.981 413 R CA 0.171 56.126 56.100 -0.242 0.000 1.091 413 R CB 0.531 30.668 30.300 -0.270 0.000 0.924 413 R HN 0.217 nan 8.270 nan 0.000 0.411 414 K N 1.010 121.289 120.400 -0.200 0.000 2.296 414 K HA 0.006 4.329 4.320 0.004 0.000 0.200 414 K C 0.290 176.845 176.600 -0.074 0.000 1.048 414 K CA 1.056 57.272 56.287 -0.117 0.000 0.966 414 K CB 0.060 32.542 32.500 -0.030 0.000 0.754 414 K HN 0.886 nan 8.250 nan 0.000 0.466 415 S N -0.958 114.659 115.700 -0.138 0.000 2.636 415 S HA 0.641 5.113 4.470 0.004 0.000 0.268 415 S C -1.047 173.553 174.600 0.001 0.000 1.159 415 S CA -1.055 57.189 58.200 0.073 0.000 0.815 415 S CB 2.080 65.354 63.200 0.123 0.000 1.130 415 S HN 0.073 nan 8.310 nan 0.000 0.471 416 M N 1.856 121.546 119.600 0.150 0.000 2.365 416 M HA 0.632 5.115 4.480 0.004 0.000 0.287 416 M C -1.702 174.649 176.300 0.086 0.000 1.154 416 M CA -0.045 55.310 55.300 0.092 0.000 0.941 416 M CB 1.977 34.656 32.600 0.133 0.000 1.704 416 M HN 1.245 nan 8.290 nan 0.000 0.479 417 S N 2.448 118.170 115.700 0.037 0.000 2.685 417 S HA 0.963 5.436 4.470 0.004 0.000 0.282 417 S C -1.477 173.122 174.600 -0.001 0.000 1.159 417 S CA -0.784 57.427 58.200 0.019 0.000 0.833 417 S CB 2.280 65.486 63.200 0.010 0.000 1.151 417 S HN 0.659 nan 8.310 nan 0.000 0.485 418 V N 1.272 121.180 119.914 -0.010 0.000 2.817 418 V HA 0.712 4.834 4.120 0.004 0.000 0.303 418 V C -1.229 174.846 176.094 -0.032 0.000 1.151 418 V CA -0.523 61.765 62.300 -0.020 0.000 0.929 418 V CB 1.594 33.409 31.823 -0.013 0.000 1.030 418 V HN 1.165 nan 8.190 nan 0.000 0.427 419 E N 4.111 124.286 120.200 -0.042 0.000 2.412 419 E HA 0.799 5.151 4.350 0.004 0.000 0.279 419 E C -1.287 175.263 176.600 -0.085 0.000 0.984 419 E CA -1.226 55.135 56.400 -0.066 0.000 0.788 419 E CB 3.126 32.783 29.700 -0.070 0.000 1.277 419 E HN 0.531 nan 8.360 nan 0.000 0.455 420 R N 1.095 121.507 120.500 -0.146 0.000 2.604 420 R HA 0.390 4.733 4.340 0.004 0.000 0.270 420 R C -1.418 174.620 176.300 -0.437 0.000 1.052 420 R CA -0.468 55.523 56.100 -0.181 0.000 0.902 420 R CB 2.635 32.894 30.300 -0.068 0.000 1.233 420 R HN 0.720 nan 8.270 nan 0.000 0.455 421 T N 4.176 118.513 114.554 -0.361 0.000 2.907 421 T HA 0.664 5.016 4.350 0.004 0.000 0.284 421 T C -0.985 173.495 174.700 -0.367 0.000 1.004 421 T CA -0.096 61.710 62.100 -0.490 0.000 1.063 421 T CB 0.481 69.217 68.868 -0.220 0.000 0.992 421 T HN 0.384 nan 8.240 nan 0.000 0.483 422 F N -1.081 118.854 119.950 -0.026 0.000 2.779 422 F HA 0.706 5.236 4.527 0.004 0.000 0.316 422 F C -0.167 175.617 175.800 -0.028 0.000 1.164 422 F CA -1.878 56.111 58.000 -0.019 0.000 0.924 422 F CB 0.498 39.488 39.000 -0.017 0.000 1.348 422 F HN 0.409 nan 8.300 nan 0.000 0.467 423 S N 0.013 115.903 115.700 0.316 0.000 2.573 423 S HA 0.124 4.596 4.470 0.004 0.000 0.277 423 S C -0.029 174.658 174.600 0.146 0.000 1.346 423 S CA -0.206 58.089 58.200 0.158 0.000 1.034 423 S CB 0.115 63.353 63.200 0.063 0.000 0.879 423 S HN 0.846 nan 8.310 nan 0.000 0.528 424 E N 1.926 122.177 120.200 0.084 0.000 2.760 424 E HA -0.058 4.294 4.350 0.004 0.000 0.268 424 E C -0.811 175.748 176.600 -0.068 0.000 0.935 424 E CA 0.765 57.191 56.400 0.044 0.000 0.960 424 E CB 0.195 29.905 29.700 0.018 0.000 0.931 424 E HN 0.532 nan 8.360 nan 0.000 0.483 425 I N 5.042 125.551 120.570 -0.102 0.000 2.517 425 I HA 0.103 4.275 4.170 0.004 0.000 0.280 425 I C -0.159 175.906 176.117 -0.088 0.000 1.061 425 I CA -0.555 60.620 61.300 -0.207 0.000 1.091 425 I CB 1.018 38.712 38.000 -0.511 0.000 1.205 425 I HN 0.626 nan 8.210 nan 0.000 0.459 426 N N 4.359 123.030 118.700 -0.049 0.000 2.407 426 N HA 0.022 4.764 4.740 0.004 0.000 0.182 426 N C 0.598 176.111 175.510 0.003 0.000 1.079 426 N CA -0.233 52.812 53.050 -0.008 0.000 0.882 426 N CB 0.203 38.695 38.487 0.008 0.000 1.106 426 N HN 0.275 nan 8.380 nan 0.000 0.461 427 K N 0.894 121.288 120.400 -0.009 0.000 2.453 427 K HA 0.178 4.500 4.320 0.004 0.000 0.280 427 K C 1.089 177.713 176.600 0.040 0.000 1.045 427 K CA 0.227 56.523 56.287 0.015 0.000 1.059 427 K CB 0.455 32.955 32.500 0.001 0.000 0.901 427 K HN 0.268 nan 8.250 nan 0.000 0.475 428 A N 4.581 127.451 122.820 0.083 0.000 2.007 428 A HA -0.267 4.055 4.320 0.004 0.000 0.214 428 A C 1.692 179.406 177.584 0.217 0.000 1.302 428 A CA 1.804 53.931 52.037 0.149 0.000 0.770 428 A CB -0.725 18.375 19.000 0.167 0.000 0.831 428 A HN 0.938 nan 8.150 nan 0.000 0.491 429 E N -0.258 120.065 120.200 0.205 0.000 2.284 429 E HA -0.209 4.143 4.350 0.004 0.000 0.200 429 E C 1.957 178.671 176.600 0.191 0.000 1.008 429 E CA 1.371 57.907 56.400 0.226 0.000 0.829 429 E CB -0.372 29.384 29.700 0.093 0.000 0.744 429 E HN 0.754 nan 8.360 nan 0.000 0.491 430 E N 0.059 120.320 120.200 0.101 0.000 2.077 430 E HA -0.198 4.154 4.350 0.004 0.000 0.193 430 E C 2.097 178.710 176.600 0.022 0.000 0.989 430 E CA 0.907 57.328 56.400 0.034 0.000 0.800 430 E CB -0.037 29.647 29.700 -0.027 0.000 0.746 430 E HN 0.421 nan 8.360 nan 0.000 0.452 431 Q N -0.513 119.298 119.800 0.019 0.000 2.167 431 Q HA -0.158 4.184 4.340 0.004 0.000 0.202 431 Q C 1.712 177.672 176.000 -0.067 0.000 0.970 431 Q CA 1.131 56.898 55.803 -0.061 0.000 0.855 431 Q CB -0.149 28.515 28.738 -0.123 0.000 0.911 431 Q HN 0.414 nan 8.270 nan 0.000 0.438 432 Y N 1.399 121.740 120.300 0.068 0.000 2.184 432 Y HA -0.194 4.358 4.550 0.004 0.000 0.290 432 Y C 3.006 179.006 175.900 0.166 0.000 1.129 432 Y CA 1.386 59.573 58.100 0.145 0.000 1.144 432 Y CB -0.328 38.261 38.460 0.215 0.000 0.995 432 Y HN 0.171 nan 8.280 nan 0.000 0.513 433 S N 0.426 116.299 115.700 0.289 0.000 2.374 433 S HA -0.224 4.248 4.470 0.004 0.000 0.227 433 S C 2.026 176.703 174.600 0.128 0.000 1.037 433 S CA 1.384 59.703 58.200 0.199 0.000 1.024 433 S CB -0.928 62.344 63.200 0.119 0.000 0.861 433 S HN 0.374 nan 8.310 nan 0.000 0.456 434 L N 1.976 123.239 121.223 0.068 0.000 1.961 434 L HA -0.098 4.244 4.340 0.004 0.000 0.210 434 L C 2.816 179.693 176.870 0.011 0.000 1.072 434 L CA 2.391 57.256 54.840 0.041 0.000 0.749 434 L CB -1.846 40.233 42.059 0.033 0.000 0.889 434 L HN 0.660 nan 8.230 nan 0.000 0.432 435 C N 0.377 119.641 119.300 -0.061 0.000 2.391 435 C HA -0.269 4.193 4.460 0.004 0.000 0.276 435 C C 2.894 177.688 174.990 -0.326 0.000 1.217 435 C CA 1.747 60.626 59.018 -0.231 0.000 1.766 435 C CB -0.912 26.604 27.740 -0.373 0.000 2.046 435 C HN 0.784 nan 8.230 nan 0.000 0.475 436 Q N 1.319 121.039 119.800 -0.134 0.000 1.956 436 Q HA -0.243 4.099 4.340 0.004 0.000 0.208 436 Q C 2.137 178.184 176.000 0.078 0.000 0.998 436 Q CA 2.804 58.704 55.803 0.162 0.000 0.855 436 Q CB -1.056 27.970 28.738 0.481 0.000 0.928 436 Q HN 0.795 nan 8.270 nan 0.000 0.418 437 E N -0.601 119.646 120.200 0.078 0.000 2.147 437 E HA -0.222 4.130 4.350 0.004 0.000 0.199 437 E C 2.037 178.654 176.600 0.028 0.000 1.005 437 E CA 1.461 57.896 56.400 0.058 0.000 0.810 437 E CB -0.246 29.489 29.700 0.057 0.000 0.736 437 E HN 0.486 nan 8.360 nan 0.000 0.460 438 L N -0.115 121.104 121.223 -0.006 0.000 2.005 438 L HA -0.244 4.098 4.340 0.004 0.000 0.207 438 L C 2.780 179.634 176.870 -0.027 0.000 1.072 438 L CA 1.222 56.049 54.840 -0.022 0.000 0.744 438 L CB -0.449 41.581 42.059 -0.049 0.000 0.895 438 L HN 0.388 nan 8.230 nan 0.000 0.433 439 C N -0.917 118.348 119.300 -0.058 0.000 2.425 439 C HA -0.124 4.338 4.460 0.004 0.000 0.277 439 C C 3.069 178.073 174.990 0.024 0.000 1.280 439 C CA 0.803 59.804 59.018 -0.030 0.000 1.744 439 C CB -0.859 26.848 27.740 -0.054 0.000 1.989 439 C HN 0.508 nan 8.230 nan 0.000 0.491 440 S N 1.220 116.947 115.700 0.045 0.000 2.351 440 S HA -0.222 4.251 4.470 0.004 0.000 0.220 440 S C 1.705 176.327 174.600 0.036 0.000 1.035 440 S CA 1.696 59.928 58.200 0.055 0.000 1.031 440 S CB -0.471 62.766 63.200 0.062 0.000 0.928 440 S HN 0.709 nan 8.310 nan 0.000 0.433 441 E N 0.624 120.840 120.200 0.027 0.000 2.085 441 E HA -0.168 4.184 4.350 0.004 0.000 0.194 441 E C 2.113 178.724 176.600 0.018 0.000 0.994 441 E CA 1.008 57.420 56.400 0.020 0.000 0.801 441 E CB -0.281 29.428 29.700 0.015 0.000 0.743 441 E HN 0.231 nan 8.360 nan 0.000 0.453 442 L N 1.093 122.324 121.223 0.014 0.000 2.005 442 L HA -0.089 4.253 4.340 0.004 0.000 0.207 442 L C 2.231 179.119 176.870 0.030 0.000 1.072 442 L CA 2.167 57.018 54.840 0.018 0.000 0.744 442 L CB -0.921 41.143 42.059 0.008 0.000 0.895 442 L HN 0.038 nan 8.230 nan 0.000 0.433 443 A N -1.283 121.554 122.820 0.029 0.000 1.902 443 A HA -0.233 4.089 4.320 0.004 0.000 0.217 443 A C 2.266 179.871 177.584 0.035 0.000 1.181 443 A CA 1.594 53.651 52.037 0.034 0.000 0.623 443 A CB -0.663 18.359 19.000 0.036 0.000 0.818 443 A HN 0.628 nan 8.150 nan 0.000 0.443 444 Q N -0.237 119.582 119.800 0.032 0.000 2.096 444 Q HA -0.210 4.132 4.340 0.004 0.000 0.204 444 Q C 1.311 177.329 176.000 0.029 0.000 0.982 444 Q CA 1.869 57.690 55.803 0.029 0.000 0.850 444 Q CB -0.303 28.451 28.738 0.026 0.000 0.901 444 Q HN 0.633 nan 8.270 nan 0.000 0.422 445 D N 0.178 120.596 120.400 0.029 0.000 2.219 445 D HA -0.079 4.563 4.640 0.004 0.000 0.205 445 D C 0.593 176.919 176.300 0.043 0.000 0.970 445 D CA 0.490 54.507 54.000 0.029 0.000 0.851 445 D CB 0.058 40.873 40.800 0.024 0.000 0.943 445 D HN 0.242 nan 8.370 nan 0.000 0.488 446 L N 1.397 122.654 121.223 0.057 0.000 2.416 446 L HA 0.046 4.389 4.340 0.004 0.000 0.243 446 L C 1.264 178.171 176.870 0.062 0.000 1.373 446 L CA 0.326 55.214 54.840 0.080 0.000 1.227 446 L CB -0.067 42.045 42.059 0.087 0.000 1.428 446 L HN -0.033 nan 8.230 nan 0.000 0.425 447 Q N -0.655 119.176 119.800 0.051 0.000 2.241 447 Q HA -0.005 4.337 4.340 0.004 0.000 0.184 447 Q C 1.473 177.494 176.000 0.034 0.000 0.712 447 Q CA -0.207 55.620 55.803 0.041 0.000 0.863 447 Q CB 0.295 29.052 28.738 0.032 0.000 1.256 447 Q HN 0.355 nan 8.270 nan 0.000 0.409 448 K N 1.478 121.896 120.400 0.029 0.000 2.228 448 K HA -0.178 4.145 4.320 0.004 0.000 0.205 448 K C 0.300 176.914 176.600 0.023 0.000 1.045 448 K CA 1.561 57.861 56.287 0.022 0.000 0.931 448 K CB 0.024 32.535 32.500 0.017 0.000 0.727 448 K HN 0.219 nan 8.250 nan 0.000 0.458 449 E N 0.413 120.631 120.200 0.030 0.000 3.575 449 E HA 0.129 4.481 4.350 0.004 0.000 0.201 449 E C -1.190 175.442 176.600 0.054 0.000 0.999 449 E CA -0.330 56.088 56.400 0.030 0.000 1.315 449 E CB 0.724 30.432 29.700 0.013 0.000 1.146 449 E HN 0.111 nan 8.360 nan 0.000 0.453 450 R N 1.475 122.006 120.500 0.052 0.000 2.114 450 R HA -0.194 4.148 4.340 0.004 0.000 0.164 450 R C -0.298 176.056 176.300 0.090 0.000 0.443 450 R CA 0.616 56.752 56.100 0.060 0.000 0.438 450 R CB -1.183 29.143 30.300 0.043 0.000 1.627 450 R HN 0.317 nan 8.270 nan 0.000 0.550 451 L N 1.665 122.971 121.223 0.139 0.000 2.313 451 L HA 0.499 4.841 4.340 0.004 0.000 0.268 451 L C 0.257 177.199 176.870 0.120 0.000 1.010 451 L CA -0.985 53.994 54.840 0.231 0.000 0.814 451 L CB 1.851 44.217 42.059 0.510 0.000 1.304 451 L HN 0.269 nan 8.230 nan 0.000 0.441 452 K N 1.103 121.518 120.400 0.025 0.000 2.690 452 K HA 0.397 4.719 4.320 0.004 0.000 0.243 452 K C -0.482 175.909 176.600 -0.348 0.000 0.982 452 K CA -0.411 55.797 56.287 -0.132 0.000 0.955 452 K CB 1.900 34.367 32.500 -0.055 0.000 1.185 452 K HN 0.746 nan 8.250 nan 0.000 0.467 453 G N 1.251 109.682 108.800 -0.615 0.000 2.504 453 G HA2 0.236 4.198 3.960 0.004 0.000 0.288 453 G HA3 0.236 4.198 3.960 0.004 0.000 0.288 453 G C 0.366 175.074 174.900 -0.320 0.000 1.182 453 G CA -0.707 43.967 45.100 -0.711 0.000 0.894 453 G HN 0.683 nan 8.290 nan 0.000 0.521 454 R N -0.743 119.621 120.500 -0.228 0.000 2.613 454 R HA 0.304 4.646 4.340 0.004 0.000 0.361 454 R C -0.608 175.642 176.300 -0.083 0.000 1.072 454 R CA -0.303 55.726 56.100 -0.119 0.000 1.089 454 R CB 0.304 30.558 30.300 -0.076 0.000 1.343 454 R HN 0.270 nan 8.270 nan 0.000 0.571 455 T N 0.571 115.066 114.554 -0.099 0.000 3.032 455 T HA 0.333 4.686 4.350 0.004 0.000 0.312 455 T C -1.261 173.409 174.700 -0.050 0.000 1.078 455 T CA -0.496 61.573 62.100 -0.052 0.000 1.028 455 T CB 2.645 71.498 68.868 -0.024 0.000 1.091 455 T HN -0.065 nan 8.240 nan 0.000 0.457 456 V N 3.139 123.036 119.914 -0.028 0.000 2.444 456 V HA 0.561 4.684 4.120 0.004 0.000 0.294 456 V C -0.087 176.000 176.094 -0.011 0.000 1.022 456 V CA -0.584 61.703 62.300 -0.022 0.000 0.850 456 V CB 1.994 33.805 31.823 -0.021 0.000 0.992 456 V HN 1.012 nan 8.190 nan 0.000 0.426 457 T N 6.418 120.968 114.554 -0.007 0.000 2.794 457 T HA 0.615 4.968 4.350 0.004 0.000 0.280 457 T C -0.415 174.276 174.700 -0.016 0.000 0.987 457 T CA -0.163 61.934 62.100 -0.005 0.000 0.993 457 T CB 1.495 70.366 68.868 0.006 0.000 0.939 457 T HN 0.561 nan 8.240 nan 0.000 0.449 458 I N 2.646 123.203 120.570 -0.021 0.000 2.441 458 I HA 0.584 4.756 4.170 0.004 0.000 0.295 458 I C -0.669 175.431 176.117 -0.028 0.000 0.994 458 I CA -0.921 60.358 61.300 -0.035 0.000 1.144 458 I CB 1.372 39.346 38.000 -0.044 0.000 1.314 458 I HN 0.428 nan 8.210 nan 0.000 0.445 459 K N 8.397 128.776 120.400 -0.035 0.000 2.450 459 K HA 0.526 4.848 4.320 0.004 0.000 0.257 459 K C -1.922 174.655 176.600 -0.038 0.000 0.953 459 K CA -0.614 55.655 56.287 -0.030 0.000 0.844 459 K CB 1.233 33.715 32.500 -0.029 0.000 1.103 459 K HN 0.647 nan 8.250 nan 0.000 0.429 460 L N 4.207 125.413 121.223 -0.028 0.000 2.313 460 L HA 0.460 4.803 4.340 0.004 0.000 0.283 460 L C -0.406 176.449 176.870 -0.025 0.000 1.013 460 L CA -0.761 54.063 54.840 -0.027 0.000 0.816 460 L CB 1.718 43.765 42.059 -0.019 0.000 1.236 460 L HN 0.503 nan 8.230 nan 0.000 0.419 461 K N 3.141 123.515 120.400 -0.044 0.000 2.449 461 K HA 0.231 4.553 4.320 0.004 0.000 0.257 461 K C -0.262 176.294 176.600 -0.072 0.000 0.989 461 K CA -0.672 55.581 56.287 -0.057 0.000 0.916 461 K CB 1.063 33.508 32.500 -0.092 0.000 1.136 461 K HN 0.517 nan 8.250 nan 0.000 0.439 462 N N 1.877 120.550 118.700 -0.045 0.000 2.305 462 N HA -0.123 4.619 4.740 0.004 0.000 0.232 462 N C 0.934 176.374 175.510 -0.116 0.000 1.274 462 N CA 0.177 53.202 53.050 -0.042 0.000 0.870 462 N CB 0.737 39.221 38.487 -0.005 0.000 1.105 462 N HN 0.299 nan 8.380 nan 0.000 0.436 463 V N 1.167 121.030 119.914 -0.084 0.000 2.867 463 V HA -0.131 3.991 4.120 0.004 0.000 0.260 463 V C 0.901 176.901 176.094 -0.157 0.000 1.099 463 V CA 1.379 63.603 62.300 -0.127 0.000 1.122 463 V CB -0.906 30.895 31.823 -0.036 0.000 0.708 463 V HN 0.671 nan 8.190 nan 0.000 0.490 464 N N -0.508 118.165 118.700 -0.045 0.000 2.380 464 N HA 0.191 4.933 4.740 0.004 0.000 0.255 464 N C 0.269 175.954 175.510 0.292 0.000 1.158 464 N CA -0.105 53.031 53.050 0.142 0.000 0.878 464 N CB 0.536 39.100 38.487 0.129 0.000 1.138 464 N HN 0.408 nan 8.380 nan 0.000 0.509 465 F N -0.015 119.982 119.950 0.078 0.000 2.945 465 F HA -0.271 4.258 4.527 0.003 0.000 0.334 465 F C 0.462 176.295 175.800 0.056 0.000 0.683 465 F CA 0.690 58.739 58.000 0.080 0.000 1.044 465 F CB -1.344 37.748 39.000 0.153 0.000 1.478 465 F HN 0.059 nan 8.300 nan 0.000 0.324 466 E N 1.669 121.959 120.200 0.151 0.000 2.406 466 E HA 0.247 4.599 4.350 0.004 0.000 0.258 466 E C 0.152 176.789 176.600 0.062 0.000 1.043 466 E CA 0.147 56.605 56.400 0.096 0.000 0.929 466 E CB 0.934 30.671 29.700 0.062 0.000 0.969 466 E HN 0.049 nan 8.360 nan 0.000 0.462 467 V N 4.660 124.613 119.914 0.064 0.000 2.394 467 V HA 0.259 4.382 4.120 0.004 0.000 0.282 467 V C 0.187 176.297 176.094 0.027 0.000 1.031 467 V CA -0.559 61.764 62.300 0.039 0.000 0.881 467 V CB 1.255 33.105 31.823 0.046 0.000 0.982 467 V HN 0.471 nan 8.190 nan 0.000 0.451 468 K N 2.789 123.198 120.400 0.015 0.000 2.397 468 K HA 0.688 5.011 4.320 0.004 0.000 0.253 468 K C -0.565 176.037 176.600 0.004 0.000 0.932 468 K CA -0.581 55.712 56.287 0.012 0.000 0.795 468 K CB 2.251 34.758 32.500 0.011 0.000 1.159 468 K HN 0.811 nan 8.250 nan 0.000 0.424 469 T N 0.504 115.061 114.554 0.005 0.000 2.881 469 T HA 0.496 4.849 4.350 0.004 0.000 0.291 469 T C -0.364 174.337 174.700 0.002 0.000 0.990 469 T CA -1.123 60.977 62.100 0.000 0.000 0.976 469 T CB 1.058 69.927 68.868 0.001 0.000 0.970 469 T HN 0.288 nan 8.240 nan 0.000 0.438 470 R N 1.863 122.362 120.500 -0.001 0.000 2.828 470 R HA 0.984 5.326 4.340 0.004 0.000 0.264 470 R C -0.478 175.822 176.300 0.000 0.000 1.022 470 R CA -0.885 55.217 56.100 0.003 0.000 1.021 470 R CB 1.886 32.189 30.300 0.004 0.000 1.163 470 R HN 1.030 nan 8.270 nan 0.000 0.494 471 A N -0.133 122.689 122.820 0.003 0.000 2.567 471 A HA 0.568 4.891 4.320 0.004 0.000 0.291 471 A C -1.301 176.285 177.584 0.004 0.000 1.048 471 A CA -0.423 51.615 52.037 0.002 0.000 0.661 471 A CB 1.770 20.771 19.000 0.002 0.000 1.288 471 A HN 0.571 nan 8.150 nan 0.000 0.424 472 S N -1.026 114.675 115.700 0.002 0.000 2.607 472 S HA 0.893 5.365 4.470 0.004 0.000 0.273 472 S C -0.605 173.993 174.600 -0.004 0.000 1.148 472 S CA 0.374 58.575 58.200 0.002 0.000 0.833 472 S CB 1.753 64.957 63.200 0.007 0.000 1.130 472 S HN 2.078 nan 8.310 nan 0.000 0.470 473 T N -0.262 114.289 114.554 -0.005 0.000 2.893 473 T HA 0.779 5.131 4.350 0.004 0.000 0.291 473 T C 0.274 174.968 174.700 -0.011 0.000 1.028 473 T CA -0.351 61.742 62.100 -0.012 0.000 0.995 473 T CB 0.879 69.741 68.868 -0.010 0.000 1.051 473 T HN 1.119 nan 8.240 nan 0.000 0.470 474 V N -0.233 119.670 119.914 -0.018 0.000 3.547 474 V HA 0.725 4.847 4.120 0.004 0.000 0.289 474 V C 0.743 176.827 176.094 -0.016 0.000 1.226 474 V CA -0.486 61.805 62.300 -0.015 0.000 0.966 474 V CB 0.999 32.811 31.823 -0.018 0.000 1.255 474 V HN 0.923 nan 8.190 nan 0.000 0.466 475 S N -0.319 115.373 115.700 -0.014 0.000 2.526 475 S HA 0.276 4.749 4.470 0.004 0.000 0.220 475 S C 0.812 175.403 174.600 -0.016 0.000 1.017 475 S CA 0.289 58.482 58.200 -0.012 0.000 0.930 475 S CB -0.030 63.166 63.200 -0.008 0.000 0.856 475 S HN 1.144 nan 8.310 nan 0.000 0.497 476 S N 1.133 116.820 115.700 -0.021 0.000 2.753 476 S HA 0.654 5.126 4.470 0.004 0.000 0.302 476 S C -0.233 174.343 174.600 -0.040 0.000 1.104 476 S CA -0.552 57.633 58.200 -0.024 0.000 0.968 476 S CB 1.056 64.244 63.200 -0.019 0.000 1.278 476 S HN 0.324 nan 8.310 nan 0.000 0.549 477 V N 0.049 119.937 119.914 -0.044 0.000 2.266 477 V HA 0.561 4.683 4.120 0.004 0.000 0.266 477 V C -0.283 175.771 176.094 -0.068 0.000 1.036 477 V CA -0.941 61.317 62.300 -0.070 0.000 0.828 477 V CB -0.053 31.733 31.823 -0.062 0.000 1.081 477 V HN 0.653 nan 8.190 nan 0.000 0.449 478 V N 3.554 123.426 119.914 -0.071 0.000 2.788 478 V HA 0.196 4.318 4.120 0.004 0.000 0.307 478 V C 1.247 177.304 176.094 -0.062 0.000 1.069 478 V CA 1.176 63.445 62.300 -0.052 0.000 1.173 478 V CB 1.008 32.805 31.823 -0.043 0.000 0.925 478 V HN 0.990 nan 8.190 nan 0.000 0.492 479 S N 0.311 115.993 115.700 -0.030 0.000 2.617 479 S HA 0.111 4.583 4.470 0.004 0.000 0.278 479 S C 0.508 175.111 174.600 0.005 0.000 1.082 479 S CA 0.280 58.468 58.200 -0.020 0.000 1.228 479 S CB 0.834 64.027 63.200 -0.012 0.000 1.130 479 S HN 0.977 nan 8.310 nan 0.000 0.621 480 T N -0.538 114.023 114.554 0.013 0.000 2.918 480 T HA 0.792 5.144 4.350 0.004 0.000 0.286 480 T C 1.333 176.060 174.700 0.045 0.000 1.026 480 T CA -0.056 62.061 62.100 0.027 0.000 1.031 480 T CB 1.642 70.525 68.868 0.025 0.000 1.046 480 T HN 0.020 nan 8.240 nan 0.000 0.479 481 A N 1.248 124.102 122.820 0.058 0.000 2.023 481 A HA -0.206 4.116 4.320 0.004 0.000 0.223 481 A C 2.014 179.679 177.584 0.134 0.000 1.180 481 A CA 2.281 54.374 52.037 0.094 0.000 0.659 481 A CB -1.082 17.975 19.000 0.096 0.000 0.817 481 A HN 0.915 nan 8.150 nan 0.000 0.466 482 E N 0.133 120.386 120.200 0.089 0.000 1.992 482 E HA -0.164 4.189 4.350 0.004 0.000 0.202 482 E C 1.865 178.521 176.600 0.093 0.000 1.007 482 E CA 1.752 58.197 56.400 0.075 0.000 0.857 482 E CB -0.643 29.076 29.700 0.032 0.000 0.796 482 E HN 0.780 nan 8.360 nan 0.000 0.486 483 E N 0.330 120.566 120.200 0.059 0.000 2.267 483 E HA -0.137 4.215 4.350 0.004 0.000 0.197 483 E C 2.107 178.751 176.600 0.073 0.000 0.998 483 E CA 0.824 57.255 56.400 0.053 0.000 0.830 483 E CB -0.244 29.470 29.700 0.023 0.000 0.751 483 E HN 0.260 nan 8.360 nan 0.000 0.491 484 I N 0.110 120.729 120.570 0.081 0.000 2.233 484 I HA -0.205 3.968 4.170 0.004 0.000 0.243 484 I C 2.028 178.220 176.117 0.125 0.000 1.093 484 I CA 0.739 62.080 61.300 0.068 0.000 1.380 484 I CB -0.156 37.869 38.000 0.041 0.000 1.067 484 I HN 0.087 nan 8.210 nan 0.000 0.413 485 F N 1.994 121.955 119.950 0.018 0.000 2.171 485 F HA -0.201 4.328 4.527 0.004 0.000 0.300 485 F C 2.411 178.232 175.800 0.036 0.000 1.090 485 F CA 0.819 58.839 58.000 0.033 0.000 1.293 485 F CB -0.724 38.299 39.000 0.039 0.000 1.013 485 F HN 0.027 nan 8.300 nan 0.000 0.486 486 A N 1.505 124.516 122.820 0.318 0.000 1.859 486 A HA -0.269 4.054 4.320 0.004 0.000 0.218 486 A C 2.266 179.954 177.584 0.174 0.000 1.242 486 A CA 2.687 54.835 52.037 0.186 0.000 0.661 486 A CB -1.311 17.744 19.000 0.092 0.000 0.842 486 A HN 0.355 nan 8.150 nan 0.000 0.455 487 I N -0.144 120.493 120.570 0.112 0.000 2.163 487 I HA -0.280 3.892 4.170 0.004 0.000 0.243 487 I C 2.953 179.119 176.117 0.080 0.000 1.085 487 I CA 1.708 63.053 61.300 0.074 0.000 1.347 487 I CB -2.140 35.882 38.000 0.036 0.000 1.044 487 I HN 0.402 nan 8.210 nan 0.000 0.408 488 A N 2.816 125.676 122.820 0.067 0.000 1.870 488 A HA -0.313 4.009 4.320 0.004 0.000 0.219 488 A C 2.427 180.042 177.584 0.051 0.000 1.224 488 A CA 3.256 55.291 52.037 -0.003 0.000 0.650 488 A CB -1.017 17.895 19.000 -0.147 0.000 0.836 488 A HN 0.647 nan 8.150 nan 0.000 0.454 489 K N -1.316 119.218 120.400 0.223 0.000 2.044 489 K HA -0.221 4.101 4.320 0.004 0.000 0.210 489 K C 1.708 178.473 176.600 0.275 0.000 1.049 489 K CA 1.638 58.164 56.287 0.399 0.000 0.927 489 K CB -0.439 32.504 32.500 0.738 0.000 0.713 489 K HN 0.377 nan 8.250 nan 0.000 0.443 490 E N 1.388 121.704 120.200 0.193 0.000 2.049 490 E HA -0.160 4.192 4.350 0.004 0.000 0.198 490 E C 2.263 178.918 176.600 0.092 0.000 1.007 490 E CA 1.402 57.878 56.400 0.127 0.000 0.809 490 E CB -0.390 29.361 29.700 0.086 0.000 0.749 490 E HN 0.382 nan 8.360 nan 0.000 0.450 491 L N 0.384 121.646 121.223 0.064 0.000 1.990 491 L HA -0.244 4.099 4.340 0.004 0.000 0.213 491 L C 2.671 179.555 176.870 0.024 0.000 1.072 491 L CA 0.976 55.837 54.840 0.034 0.000 0.755 491 L CB -0.727 41.341 42.059 0.015 0.000 0.889 491 L HN 0.183 nan 8.230 nan 0.000 0.432 492 L N 0.383 121.609 121.223 0.006 0.000 1.956 492 L HA -0.284 4.058 4.340 0.004 0.000 0.216 492 L C 2.596 179.454 176.870 -0.020 0.000 1.073 492 L CA 2.012 56.817 54.840 -0.058 0.000 0.762 492 L CB -0.897 41.064 42.059 -0.164 0.000 0.889 492 L HN 0.190 nan 8.230 nan 0.000 0.433 493 K N -1.146 119.310 120.400 0.092 0.000 2.015 493 K HA -0.269 4.053 4.320 0.004 0.000 0.220 493 K C 1.873 178.531 176.600 0.097 0.000 1.055 493 K CA 2.866 59.267 56.287 0.189 0.000 0.951 493 K CB -0.652 31.991 32.500 0.239 0.000 0.725 493 K HN 0.544 nan 8.250 nan 0.000 0.449 494 T N 1.615 116.213 114.554 0.074 0.000 2.718 494 T HA -0.186 4.166 4.350 0.004 0.000 0.266 494 T C 1.521 176.251 174.700 0.051 0.000 1.033 494 T CA 1.901 64.032 62.100 0.053 0.000 1.151 494 T CB -0.272 68.621 68.868 0.042 0.000 0.853 494 T HN 0.371 nan 8.240 nan 0.000 0.466 495 E N 0.527 120.751 120.200 0.040 0.000 2.158 495 E HA 0.072 4.424 4.350 0.004 0.000 0.191 495 E C 2.262 178.897 176.600 0.058 0.000 0.982 495 E CA 0.518 56.940 56.400 0.037 0.000 0.823 495 E CB -0.314 29.394 29.700 0.013 0.000 0.766 495 E HN 0.591 nan 8.360 nan 0.000 0.468 496 I N 1.425 122.034 120.570 0.066 0.000 2.286 496 I HA -0.216 3.957 4.170 0.004 0.000 0.245 496 I C 1.619 177.830 176.117 0.156 0.000 1.104 496 I CA 1.051 62.416 61.300 0.109 0.000 1.397 496 I CB -0.330 37.743 38.000 0.122 0.000 1.072 496 I HN -0.111 nan 8.210 nan 0.000 0.417 497 D N 1.778 122.248 120.400 0.117 0.000 2.117 497 D HA -0.156 4.487 4.640 0.004 0.000 0.197 497 D C 2.326 178.711 176.300 0.141 0.000 0.987 497 D CA 1.522 55.591 54.000 0.115 0.000 0.829 497 D CB -0.400 40.431 40.800 0.052 0.000 0.961 497 D HN 0.325 nan 8.370 nan 0.000 0.460 498 A N 0.912 123.794 122.820 0.104 0.000 1.985 498 A HA -0.229 4.093 4.320 0.004 0.000 0.223 498 A C 0.465 178.118 177.584 0.116 0.000 1.189 498 A CA 2.307 54.398 52.037 0.090 0.000 0.658 498 A CB -0.406 18.634 19.000 0.067 0.000 0.820 498 A HN 0.369 nan 8.150 nan 0.000 0.464 499 D N -3.496 116.997 120.400 0.155 0.000 3.100 499 D HA 0.225 4.867 4.640 0.004 0.000 0.350 499 D C 0.405 176.852 176.300 0.245 0.000 1.310 499 D CA -0.569 53.544 54.000 0.189 0.000 0.741 499 D CB -1.056 39.835 40.800 0.152 0.000 1.248 499 D HN 0.315 nan 8.370 nan 0.000 0.527 500 F N 1.852 121.850 119.950 0.080 0.000 2.082 500 F HA -0.219 4.311 4.527 0.004 0.000 0.298 500 F C -0.872 174.931 175.800 0.004 0.000 1.091 500 F CA 1.469 59.498 58.000 0.048 0.000 1.230 500 F CB -0.542 38.477 39.000 0.033 0.000 0.983 500 F HN 0.078 nan 8.300 nan 0.000 0.485 501 P HA -0.157 nan 4.420 nan 0.000 0.216 501 P C -0.603 176.299 177.300 -0.663 0.000 1.153 501 P CA 1.671 64.325 63.100 -0.743 0.000 0.858 501 P CB -0.159 31.175 31.700 -0.610 0.000 0.789 502 H N -1.721 117.281 119.070 -0.115 0.000 2.463 502 H HA 0.399 4.957 4.556 0.004 0.000 0.332 502 H C -2.231 173.101 175.328 0.008 0.000 1.127 502 H CA -2.691 53.328 56.048 -0.048 0.000 1.238 502 H CB -0.347 29.399 29.762 -0.026 0.000 1.478 502 H HN 0.016 nan 8.280 nan 0.000 0.499 503 P HA 0.105 nan 4.420 nan 0.000 0.276 503 P C -0.444 176.912 177.300 0.092 0.000 1.261 503 P CA -0.628 62.534 63.100 0.103 0.000 0.800 503 P CB 0.979 32.721 31.700 0.071 0.000 1.066 504 L N 1.836 123.102 121.223 0.071 0.000 2.295 504 L HA 0.295 4.637 4.340 0.004 0.000 0.288 504 L C 0.952 177.843 176.870 0.036 0.000 1.079 504 L CA -0.245 54.624 54.840 0.049 0.000 0.830 504 L CB -0.014 42.065 42.059 0.032 0.000 1.200 504 L HN 0.208 nan 8.230 nan 0.000 0.438 505 R N 3.767 124.286 120.500 0.033 0.000 2.609 505 R HA 0.254 4.596 4.340 0.004 0.000 0.271 505 R C -0.621 175.696 176.300 0.027 0.000 1.403 505 R CA -0.607 55.509 56.100 0.026 0.000 1.138 505 R CB 0.059 30.371 30.300 0.021 0.000 1.142 505 R HN 0.365 nan 8.270 nan 0.000 0.559 506 L N 1.628 122.883 121.223 0.053 0.000 2.421 506 L HA 0.269 4.611 4.340 0.004 0.000 0.263 506 L C 1.504 178.489 176.870 0.192 0.000 1.122 506 L CA 0.449 55.353 54.840 0.107 0.000 0.804 506 L CB 1.019 43.178 42.059 0.167 0.000 1.150 506 L HN 0.472 nan 8.230 nan 0.000 0.457 507 R N 1.783 122.355 120.500 0.121 0.000 2.568 507 R HA 0.380 4.722 4.340 0.004 0.000 0.254 507 R C -1.213 174.872 176.300 -0.358 0.000 0.925 507 R CA -0.039 56.070 56.100 0.015 0.000 1.025 507 R CB 0.853 31.023 30.300 -0.217 0.000 1.428 507 R HN 0.459 nan 8.270 nan 0.000 0.573 508 L N 1.055 122.053 121.223 -0.376 0.000 2.643 508 L HA 0.451 4.794 4.340 0.004 0.000 0.257 508 L C -2.345 174.365 176.870 -0.267 0.000 0.922 508 L CA -0.504 53.971 54.840 -0.609 0.000 0.909 508 L CB 2.101 43.930 42.059 -0.384 0.000 1.424 508 L HN 0.192 nan 8.230 nan 0.000 0.422 509 M N 2.963 122.421 119.600 -0.236 0.000 2.530 509 M HA 0.807 5.289 4.480 0.004 0.000 0.307 509 M C -0.693 175.556 176.300 -0.084 0.000 1.161 509 M CA -0.267 54.995 55.300 -0.062 0.000 0.903 509 M CB 2.333 34.972 32.600 0.065 0.000 1.711 509 M HN 0.883 nan 8.290 nan 0.000 0.451 510 G N 2.233 110.994 108.800 -0.066 0.000 2.719 510 G HA2 0.647 4.610 3.960 0.004 0.000 0.298 510 G HA3 0.647 4.610 3.960 0.004 0.000 0.298 510 G C -2.138 172.730 174.900 -0.053 0.000 1.411 510 G CA -0.469 44.596 45.100 -0.059 0.000 0.991 510 G HN 0.597 nan 8.290 nan 0.000 0.509 511 V N 2.278 122.163 119.914 -0.048 0.000 2.407 511 V HA 0.635 4.758 4.120 0.004 0.000 0.291 511 V C -0.027 176.055 176.094 -0.020 0.000 1.018 511 V CA -0.906 61.366 62.300 -0.046 0.000 0.842 511 V CB 1.445 33.227 31.823 -0.068 0.000 0.996 511 V HN 0.771 nan 8.190 nan 0.000 0.426 512 R N 4.825 125.320 120.500 -0.008 0.000 2.534 512 R HA 0.648 4.990 4.340 0.004 0.000 0.301 512 R C -1.742 174.576 176.300 0.029 0.000 0.961 512 R CA -0.619 55.492 56.100 0.019 0.000 0.871 512 R CB 2.179 32.492 30.300 0.022 0.000 1.170 512 R HN 0.777 nan 8.270 nan 0.000 0.446 513 I N 3.330 123.937 120.570 0.062 0.000 2.441 513 I HA 0.371 4.544 4.170 0.004 0.000 0.295 513 I C -0.821 175.377 176.117 0.134 0.000 0.994 513 I CA -0.118 61.203 61.300 0.035 0.000 1.144 513 I CB 1.676 39.664 38.000 -0.019 0.000 1.314 513 I HN 0.862 nan 8.210 nan 0.000 0.445 514 S N 2.984 118.709 115.700 0.042 0.000 2.671 514 S HA 0.664 5.136 4.470 0.004 0.000 0.277 514 S C -0.574 174.024 174.600 -0.002 0.000 1.165 514 S CA -0.646 57.685 58.200 0.217 0.000 0.822 514 S CB 1.724 65.042 63.200 0.197 0.000 1.150 514 S HN 0.713 nan 8.310 nan 0.000 0.479 515 S N -0.101 115.728 115.700 0.215 0.000 4.132 515 S HA -0.074 4.398 4.470 0.004 0.000 0.522 515 S C -0.947 173.677 174.600 0.040 0.000 0.769 515 S CA -0.199 58.070 58.200 0.115 0.000 1.277 515 S CB -2.027 61.176 63.200 0.005 0.000 0.762 515 S HN 0.640 nan 8.310 nan 0.000 0.675 516 F N 1.122 121.073 119.950 0.002 0.000 2.404 516 F HA 0.487 5.016 4.527 0.004 0.000 0.345 516 F C -0.392 175.410 175.800 0.002 0.000 1.110 516 F CA -2.048 55.954 58.000 0.003 0.000 1.130 516 F CB -0.199 38.803 39.000 0.003 0.000 1.129 516 F HN 0.115 nan 8.300 nan 0.000 0.500 517 P HA -0.018 nan 4.420 nan 0.000 0.202 517 P C 0.305 177.659 177.300 0.089 0.000 1.027 517 P CA 1.091 64.243 63.100 0.086 0.000 0.791 517 P CB 0.104 31.834 31.700 0.050 0.000 0.612 518 N N -2.635 116.107 118.700 0.070 0.000 2.804 518 N HA -0.208 4.534 4.740 0.004 0.000 0.220 518 N C -0.408 175.123 175.510 0.035 0.000 0.878 518 N CA 1.482 54.563 53.050 0.053 0.000 1.387 518 N CB -0.910 37.611 38.487 0.057 0.000 0.940 518 N HN 0.389 nan 8.380 nan 0.000 0.592 519 E N 0.492 120.713 120.200 0.036 0.000 3.832 519 E HA 0.491 4.843 4.350 0.004 0.000 0.250 519 E C -0.487 176.128 176.600 0.025 0.000 1.215 519 E CA 0.586 57.000 56.400 0.025 0.000 1.179 519 E CB 1.026 30.737 29.700 0.019 0.000 1.270 519 E HN 0.449 nan 8.360 nan 0.000 0.405 520 E N 0.000 120.214 120.200 0.024 0.000 2.725 520 E HA 0.000 4.352 4.350 0.004 0.000 0.291 520 E CA 0.000 nan 56.400 nan 0.000 0.976 520 E CB 0.000 nan 29.700 nan 0.000 0.812 520 E HN 0.000 nan 8.360 nan 0.000 0.440