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 3pvs_1_C DATA FIRST_RESID 14 DATA SEQUENCE QPLAARMRPE NLAQYIGQQH LLAAGKPLPR AIEAGHLHSM ILWGPPGTGK DATA SEQUENCE TTLAEVIARY ANADVERISA VTSGVKEIRE AIERARQNRN AGRRTILFVD DATA SEQUENCE EVHRFNKSQQ DAFLPHIEDG TITFIGATTE NPSFELNSAL LSRARVYLLK DATA SEQUENCE SLSTEDIEQV LTQAMEDKTR GYGGQDIVLP DETRRAIAEL VNGDARRALN DATA SEQUENCE TLEMMADMAE VDDSGKRVLK PELLTEIXXX XXARFDNKGD RFYDLISALH DATA SEQUENCE KSVRGSAPDA ALYWYARIIT AGGDPLYVAR RCLAIASEDV GNADPRAMQV DATA SEQUENCE AIAAWDCFTR VGPAEGERAI AQAIVYLACA PKSNAVYTAF KAALADARER DATA SEQUENCE PDYDVPVHLR NAPTKXXXXX XXXXEYRYAH DEANAYAAGE VYFPPEIAQT DATA SEQUENCE RYYFPTNRGL EGKIGEKLAW LAEQDQNSPI KRYR 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.022 176.000 0.037 0.000 1.003 14 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 14 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 15 P HA 0.149 nan 4.420 nan 0.000 0.277 15 P C 0.915 178.220 177.300 0.009 0.000 1.271 15 P CA -0.447 62.702 63.100 0.081 0.000 0.795 15 P CB 0.784 32.557 31.700 0.121 0.000 1.101 16 L N 0.429 121.658 121.223 0.011 0.000 1.994 16 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 16 L C 2.137 178.949 176.870 -0.097 0.000 1.071 16 L CA 2.638 57.431 54.840 -0.078 0.000 0.745 16 L CB -1.473 40.519 42.059 -0.112 0.000 0.892 16 L HN 0.483 nan 8.230 nan 0.000 0.431 17 A N -0.296 122.484 122.820 -0.067 0.000 1.948 17 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 17 A C 2.412 179.944 177.584 -0.087 0.000 1.177 17 A CA 2.028 54.020 52.037 -0.076 0.000 0.636 17 A CB -0.709 18.258 19.000 -0.056 0.000 0.815 17 A HN 0.606 nan 8.150 nan 0.000 0.449 18 A N -0.653 122.115 122.820 -0.087 0.000 1.854 18 A HA -0.060 4.260 4.320 -0.001 0.000 0.214 18 A C 2.189 179.722 177.584 -0.086 0.000 1.192 18 A CA 1.452 53.431 52.037 -0.097 0.000 0.611 18 A CB -0.483 18.448 19.000 -0.116 0.000 0.832 18 A HN 0.473 nan 8.150 nan 0.000 0.442 19 R N -1.216 119.237 120.500 -0.078 0.000 2.119 19 R HA -0.104 4.236 4.340 -0.001 0.000 0.246 19 R C 1.315 177.564 176.300 -0.085 0.000 1.146 19 R CA 1.764 57.820 56.100 -0.073 0.000 0.962 19 R CB -0.244 30.015 30.300 -0.067 0.000 0.863 19 R HN 0.370 nan 8.270 nan 0.000 0.442 20 M N 0.871 120.410 119.600 -0.102 0.000 2.639 20 M HA 0.049 4.529 4.480 -0.001 0.000 0.220 20 M C -0.256 175.990 176.300 -0.091 0.000 1.155 20 M CA 0.262 55.499 55.300 -0.105 0.000 1.003 20 M CB -0.385 32.136 32.600 -0.132 0.000 1.725 20 M HN -0.071 nan 8.290 nan 0.000 0.489 21 R N 2.394 122.845 120.500 -0.081 0.000 2.484 21 R HA 0.079 4.418 4.340 -0.001 0.000 0.293 21 R C -1.987 174.285 176.300 -0.046 0.000 1.023 21 R CA -0.830 55.228 56.100 -0.070 0.000 1.037 21 R CB -0.195 30.061 30.300 -0.073 0.000 0.951 21 R HN 0.129 nan 8.270 nan 0.000 0.418 22 P HA -0.020 nan 4.420 nan 0.000 0.272 22 P C -0.578 176.742 177.300 0.035 0.000 1.223 22 P CA 0.069 63.180 63.100 0.018 0.000 0.784 22 P CB 0.816 32.560 31.700 0.073 0.000 0.923 23 E N 0.894 121.106 120.200 0.019 0.000 2.606 23 E HA 0.070 4.420 4.350 -0.001 0.000 0.224 23 E C -0.175 176.398 176.600 -0.045 0.000 0.930 23 E CA -0.348 56.041 56.400 -0.019 0.000 1.125 23 E CB 0.064 29.731 29.700 -0.054 0.000 1.123 23 E HN 0.495 nan 8.360 nan 0.000 0.522 24 N N -0.295 118.421 118.700 0.027 0.000 2.902 24 N HA 0.226 4.966 4.740 -0.001 0.000 0.268 24 N C 0.164 175.821 175.510 0.244 0.000 1.450 24 N CA -0.879 52.233 53.050 0.104 0.000 0.819 24 N CB 0.672 39.135 38.487 -0.040 0.000 1.540 24 N HN -0.077 nan 8.380 nan 0.000 0.545 25 L N -0.786 120.643 121.223 0.343 0.000 2.291 25 L HA 0.131 4.471 4.340 -0.001 0.000 0.214 25 L C 1.976 178.929 176.870 0.139 0.000 1.120 25 L CA 1.240 56.179 54.840 0.166 0.000 0.799 25 L CB -0.461 41.609 42.059 0.018 0.000 0.925 25 L HN 0.839 nan 8.230 nan 0.000 0.446 26 A N -0.936 121.959 122.820 0.126 0.000 2.206 26 A HA -0.099 4.220 4.320 -0.001 0.000 0.211 26 A C 2.018 179.646 177.584 0.073 0.000 1.158 26 A CA 0.771 52.858 52.037 0.083 0.000 0.761 26 A CB -0.136 18.901 19.000 0.060 0.000 0.801 26 A HN 0.484 nan 8.150 nan 0.000 0.473 27 Q N -2.398 117.458 119.800 0.094 0.000 2.350 27 Q HA 0.134 4.474 4.340 -0.001 0.000 0.225 27 Q C -0.451 175.590 176.000 0.069 0.000 0.878 27 Q CA -0.211 55.627 55.803 0.059 0.000 0.935 27 Q CB 0.321 29.084 28.738 0.041 0.000 1.099 27 Q HN 0.699 nan 8.270 nan 0.000 0.527 28 Y N 1.873 122.175 120.300 0.004 0.000 2.359 28 Y HA 0.132 4.682 4.550 -0.001 0.000 0.334 28 Y C -0.428 175.470 175.900 -0.004 0.000 1.058 28 Y CA -0.524 57.574 58.100 -0.003 0.000 1.244 28 Y CB 0.524 38.986 38.460 0.002 0.000 1.187 28 Y HN -0.088 nan 8.280 nan 0.000 0.510 29 I N 6.137 126.533 120.570 -0.291 0.000 2.412 29 I HA 0.533 4.702 4.170 -0.001 0.000 0.296 29 I C 0.733 176.767 176.117 -0.139 0.000 0.987 29 I CA -0.146 61.069 61.300 -0.141 0.000 1.180 29 I CB 0.611 38.523 38.000 -0.147 0.000 1.340 29 I HN 0.881 nan 8.210 nan 0.000 0.455 30 G N 5.489 114.304 108.800 0.024 0.000 2.725 30 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.220 30 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.220 30 G C -0.147 174.882 174.900 0.215 0.000 1.357 30 G CA -0.270 44.876 45.100 0.077 0.000 0.866 30 G HN 0.621 nan 8.290 nan 0.000 0.548 31 Q N -2.202 117.738 119.800 0.234 0.000 2.481 31 Q HA -0.227 4.113 4.340 -0.001 0.000 0.258 31 Q C 1.440 177.588 176.000 0.247 0.000 0.961 31 Q CA 2.113 58.111 55.803 0.325 0.000 1.121 31 Q CB -1.739 27.183 28.738 0.306 0.000 1.503 31 Q HN 0.905 nan 8.270 nan 0.000 0.544 32 Q N 0.222 120.161 119.800 0.232 0.000 2.291 32 Q HA -0.110 4.230 4.340 -0.001 0.000 0.205 32 Q C 1.911 177.980 176.000 0.116 0.000 0.970 32 Q CA 1.948 57.829 55.803 0.131 0.000 0.876 32 Q CB -0.179 28.620 28.738 0.102 0.000 0.935 32 Q HN 0.788 nan 8.270 nan 0.000 0.455 33 H N -1.213 117.879 119.070 0.037 0.000 2.518 33 H HA -0.091 4.465 4.556 -0.001 0.000 0.292 33 H C 1.171 176.525 175.328 0.044 0.000 1.068 33 H CA 1.204 57.273 56.048 0.036 0.000 1.275 33 H CB -0.148 29.636 29.762 0.038 0.000 1.375 33 H HN 0.339 nan 8.280 nan 0.000 0.563 34 L N -0.314 120.591 121.223 -0.531 0.000 2.537 34 L HA 0.197 4.537 4.340 -0.001 0.000 0.224 34 L C 1.829 178.589 176.870 -0.184 0.000 1.065 34 L CA 0.181 54.791 54.840 -0.384 0.000 0.860 34 L CB 0.403 42.194 42.059 -0.447 0.000 1.086 34 L HN 0.137 nan 8.230 nan 0.000 0.482 35 L N -0.633 120.509 121.223 -0.136 0.000 2.920 35 L HA 0.376 4.715 4.340 -0.001 0.000 0.257 35 L C 1.106 177.943 176.870 -0.055 0.000 1.150 35 L CA -0.326 54.450 54.840 -0.107 0.000 0.959 35 L CB 0.398 42.392 42.059 -0.108 0.000 1.321 35 L HN 0.013 nan 8.230 nan 0.000 0.555 36 A N 1.441 124.247 122.820 -0.023 0.000 2.561 36 A HA 0.368 4.688 4.320 -0.001 0.000 0.234 36 A C 0.915 178.488 177.584 -0.018 0.000 1.055 36 A CA 0.328 52.362 52.037 -0.004 0.000 0.756 36 A CB 0.052 19.059 19.000 0.012 0.000 0.986 36 A HN 0.301 nan 8.150 nan 0.000 0.505 37 A N 1.588 124.401 122.820 -0.012 0.000 2.561 37 A HA 0.464 4.783 4.320 -0.001 0.000 0.251 37 A C 1.600 179.173 177.584 -0.018 0.000 1.062 37 A CA 1.144 53.170 52.037 -0.019 0.000 0.761 37 A CB -0.815 18.179 19.000 -0.009 0.000 0.986 37 A HN 2.732 nan 8.150 nan 0.000 0.510 38 G N 2.530 111.313 108.800 -0.028 0.000 3.031 38 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.198 38 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.198 38 G C 0.430 175.315 174.900 -0.025 0.000 1.242 38 G CA 0.010 45.097 45.100 -0.022 0.000 0.878 38 G HN 0.808 nan 8.290 nan 0.000 0.493 39 K N 2.021 122.406 120.400 -0.025 0.000 2.402 39 K HA 0.198 4.518 4.320 -0.001 0.000 0.265 39 K C -1.206 175.382 176.600 -0.020 0.000 0.978 39 K CA -0.512 55.765 56.287 -0.018 0.000 0.913 39 K CB 0.823 33.311 32.500 -0.021 0.000 0.954 39 K HN 0.109 nan 8.250 nan 0.000 0.511 40 P HA -0.255 nan 4.420 nan 0.000 0.216 40 P C 1.519 178.819 177.300 0.000 0.000 1.167 40 P CA 1.530 64.637 63.100 0.011 0.000 0.914 40 P CB 0.020 31.748 31.700 0.047 0.000 0.793 41 L N -0.047 121.180 121.223 0.008 0.000 1.976 41 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 41 L C -0.408 176.384 176.870 -0.130 0.000 1.071 41 L CA 2.632 57.439 54.840 -0.055 0.000 0.746 41 L CB -2.035 39.945 42.059 -0.132 0.000 0.890 41 L HN 0.052 nan 8.230 nan 0.000 0.432 42 P HA -0.152 nan 4.420 nan 0.000 0.225 42 P C 1.214 178.406 177.300 -0.179 0.000 1.148 42 P CA 1.356 64.345 63.100 -0.186 0.000 0.779 42 P CB -0.161 31.452 31.700 -0.145 0.000 0.780 43 R N -0.269 120.158 120.500 -0.121 0.000 2.080 43 R HA 0.107 4.447 4.340 -0.001 0.000 0.222 43 R C 2.504 178.728 176.300 -0.126 0.000 1.107 43 R CA 1.097 57.129 56.100 -0.113 0.000 0.980 43 R CB -0.832 29.425 30.300 -0.072 0.000 0.879 43 R HN 0.089 nan 8.270 nan 0.000 0.439 44 A N 1.391 124.157 122.820 -0.090 0.000 1.883 44 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 44 A C 2.116 179.641 177.584 -0.098 0.000 1.186 44 A CA 1.435 53.437 52.037 -0.058 0.000 0.624 44 A CB -0.585 18.420 19.000 0.009 0.000 0.822 44 A HN 0.188 nan 8.150 nan 0.000 0.444 45 I N -0.709 119.762 120.570 -0.166 0.000 2.179 45 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 45 I C 2.483 178.330 176.117 -0.451 0.000 1.088 45 I CA 1.718 62.846 61.300 -0.286 0.000 1.357 45 I CB -0.471 37.291 38.000 -0.397 0.000 1.051 45 I HN 0.404 nan 8.210 nan 0.000 0.409 46 E N 0.697 120.620 120.200 -0.463 0.000 2.204 46 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 46 E C 2.228 178.732 176.600 -0.160 0.000 0.990 46 E CA 1.146 57.312 56.400 -0.390 0.000 0.821 46 E CB -0.110 29.445 29.700 -0.243 0.000 0.750 46 E HN 0.531 nan 8.360 nan 0.000 0.477 47 A N 0.023 122.721 122.820 -0.203 0.000 1.970 47 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 47 A C 1.824 179.264 177.584 -0.240 0.000 1.170 47 A CA 1.074 52.952 52.037 -0.264 0.000 0.645 47 A CB -0.191 18.535 19.000 -0.457 0.000 0.816 47 A HN 0.339 nan 8.150 nan 0.000 0.447 48 G N -1.350 107.369 108.800 -0.135 0.000 2.140 48 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.211 48 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.211 48 G C -0.312 174.665 174.900 0.129 0.000 1.013 48 G CA 0.086 45.202 45.100 0.027 0.000 0.705 48 G HN 0.587 nan 8.290 nan 0.000 0.508 49 H N 0.249 119.354 119.070 0.059 0.000 2.846 49 H HA 0.458 5.014 4.556 -0.001 0.000 0.278 49 H C 1.159 176.599 175.328 0.188 0.000 1.117 49 H CA -0.595 55.503 56.048 0.084 0.000 1.406 49 H CB 0.370 30.150 29.762 0.031 0.000 1.445 49 H HN 0.326 nan 8.280 nan 0.000 0.469 50 L N 5.760 127.154 121.223 0.286 0.000 2.416 50 L HA 0.165 4.505 4.340 -0.001 0.000 0.272 50 L C 0.637 177.701 176.870 0.323 0.000 1.161 50 L CA 0.031 55.016 54.840 0.242 0.000 0.845 50 L CB 0.282 42.422 42.059 0.136 0.000 1.119 50 L HN 0.698 nan 8.230 nan 0.000 0.464 51 H N 0.216 119.337 119.070 0.086 0.000 3.046 51 H HA 0.373 4.929 4.556 -0.001 0.000 0.361 51 H C -1.087 174.311 175.328 0.117 0.000 1.235 51 H CA -1.050 55.053 56.048 0.091 0.000 1.146 51 H CB 0.788 30.604 29.762 0.091 0.000 1.859 51 H HN 0.373 nan 8.280 nan 0.000 0.548 52 S N 1.020 116.794 115.700 0.123 0.000 2.579 52 S HA 0.434 4.904 4.470 -0.001 0.000 0.275 52 S C 0.195 174.856 174.600 0.102 0.000 1.345 52 S CA -0.164 58.106 58.200 0.117 0.000 1.031 52 S CB 0.099 63.402 63.200 0.172 0.000 0.892 52 S HN 0.485 nan 8.310 nan 0.000 0.529 53 M N 1.941 121.625 119.600 0.140 0.000 2.520 53 M HA 0.511 4.990 4.480 -0.001 0.000 0.280 53 M C -1.681 174.732 176.300 0.187 0.000 1.232 53 M CA -0.332 55.066 55.300 0.163 0.000 0.892 53 M CB 2.091 34.734 32.600 0.072 0.000 1.728 53 M HN 0.460 nan 8.290 nan 0.000 0.475 54 I N 2.429 123.118 120.570 0.200 0.000 2.498 54 I HA 0.471 4.640 4.170 -0.001 0.000 0.290 54 I C -1.342 174.902 176.117 0.211 0.000 1.032 54 I CA -0.453 60.947 61.300 0.167 0.000 1.073 54 I CB 1.949 40.029 38.000 0.134 0.000 1.251 54 I HN 0.499 nan 8.210 nan 0.000 0.426 55 L N 5.661 126.990 121.223 0.176 0.000 2.280 55 L HA 0.355 4.695 4.340 -0.001 0.000 0.287 55 L C -1.267 175.763 176.870 0.266 0.000 1.023 55 L CA -0.411 54.560 54.840 0.218 0.000 0.819 55 L CB 1.021 43.182 42.059 0.170 0.000 1.212 55 L HN 0.545 nan 8.230 nan 0.000 0.420 56 W N 4.207 125.548 121.300 0.067 0.000 2.391 56 W HA 0.697 5.357 4.660 -0.000 0.000 0.311 56 W C 0.118 176.660 176.519 0.038 0.000 1.087 56 W CA -0.549 56.811 57.345 0.025 0.000 1.209 56 W CB 1.729 31.184 29.460 -0.010 0.000 1.273 56 W HN 0.493 nan 8.180 nan 0.000 0.482 57 G N 6.095 114.707 108.800 -0.312 0.000 2.387 57 G HA2 0.384 4.343 3.960 -0.001 0.000 0.294 57 G HA3 0.384 4.343 3.960 -0.001 0.000 0.294 57 G C -3.317 171.407 174.900 -0.293 0.000 1.509 57 G CA -1.117 43.786 45.100 -0.328 0.000 0.806 57 G HN 0.160 nan 8.290 nan 0.000 0.546 58 P HA 0.345 nan 4.420 nan 0.000 0.285 58 P C -2.593 174.655 177.300 -0.086 0.000 1.259 58 P CA -1.561 61.434 63.100 -0.175 0.000 0.794 58 P CB 0.865 32.458 31.700 -0.179 0.000 0.940 59 P HA -0.074 nan 4.420 nan 0.000 0.259 59 P C 0.960 178.246 177.300 -0.024 0.000 1.163 59 P CA 1.354 64.444 63.100 -0.017 0.000 0.760 59 P CB -0.316 31.379 31.700 -0.009 0.000 0.762 60 G N 2.558 111.350 108.800 -0.013 0.000 2.184 60 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.206 60 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.206 60 G C 0.915 175.797 174.900 -0.029 0.000 0.995 60 G CA 0.356 45.441 45.100 -0.024 0.000 0.651 60 G HN 0.532 nan 8.290 nan 0.000 0.511 61 T N -1.044 113.502 114.554 -0.014 0.000 2.867 61 T HA 0.354 4.704 4.350 -0.001 0.000 0.268 61 T C 2.199 176.917 174.700 0.030 0.000 1.057 61 T CA 1.878 63.979 62.100 0.002 0.000 1.136 61 T CB 0.004 68.879 68.868 0.012 0.000 0.874 61 T HN 2.175 nan 8.240 nan 0.000 0.466 62 G N 1.073 109.902 108.800 0.048 0.000 2.189 62 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.113 62 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.113 62 G C 0.577 175.597 174.900 0.200 0.000 1.038 62 G CA 0.097 45.247 45.100 0.084 0.000 0.704 62 G HN 0.437 nan 8.290 nan 0.000 0.490 63 K N -0.342 120.152 120.400 0.157 0.000 1.984 63 K HA -0.028 4.292 4.320 -0.001 0.000 0.209 63 K C 2.511 179.215 176.600 0.175 0.000 1.046 63 K CA 1.734 58.151 56.287 0.217 0.000 0.934 63 K CB -0.362 32.302 32.500 0.273 0.000 0.717 63 K HN 0.226 nan 8.250 nan 0.000 0.438 64 T N 1.148 115.702 114.554 -0.000 0.000 2.737 64 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 64 T C 2.125 176.611 174.700 -0.357 0.000 1.040 64 T CA 2.173 63.952 62.100 -0.534 0.000 1.142 64 T CB -0.421 68.193 68.868 -0.424 0.000 0.861 64 T HN 0.539 nan 8.240 nan 0.000 0.456 65 T N 0.496 114.992 114.554 -0.097 0.000 2.937 65 T HA 0.183 4.533 4.350 -0.001 0.000 0.260 65 T C 1.964 176.717 174.700 0.089 0.000 1.051 65 T CA 0.063 62.155 62.100 -0.014 0.000 1.141 65 T CB -0.442 68.446 68.868 0.033 0.000 0.879 65 T HN 0.167 nan 8.240 nan 0.000 0.459 66 L N 1.474 122.798 121.223 0.169 0.000 2.042 66 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 66 L C 2.842 179.683 176.870 -0.048 0.000 1.076 66 L CA 2.258 57.092 54.840 -0.010 0.000 0.749 66 L CB -1.417 40.577 42.059 -0.107 0.000 0.893 66 L HN 0.440 nan 8.230 nan 0.000 0.432 67 A N -0.473 122.339 122.820 -0.013 0.000 1.972 67 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 67 A C 2.054 179.616 177.584 -0.037 0.000 1.169 67 A CA 1.678 53.715 52.037 -0.000 0.000 0.635 67 A CB -0.410 18.657 19.000 0.112 0.000 0.810 67 A HN 0.555 nan 8.150 nan 0.000 0.446 68 E N -0.507 119.648 120.200 -0.075 0.000 2.047 68 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 68 E C 1.995 178.593 176.600 -0.005 0.000 0.987 68 E CA 1.302 57.667 56.400 -0.057 0.000 0.799 68 E CB -0.194 29.456 29.700 -0.084 0.000 0.752 68 E HN 0.357 nan 8.360 nan 0.000 0.449 69 V N 1.130 121.061 119.914 0.027 0.000 2.287 69 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 69 V C 2.197 178.390 176.094 0.165 0.000 1.053 69 V CA 1.705 64.063 62.300 0.096 0.000 1.027 69 V CB -0.467 31.416 31.823 0.100 0.000 0.646 69 V HN 0.292 nan 8.190 nan 0.000 0.447 70 I N 0.477 121.083 120.570 0.060 0.000 2.163 70 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 70 I C 2.719 178.891 176.117 0.091 0.000 1.085 70 I CA 1.595 62.928 61.300 0.055 0.000 1.347 70 I CB -0.671 37.307 38.000 -0.036 0.000 1.044 70 I HN 0.288 nan 8.210 nan 0.000 0.408 71 A N 0.557 123.406 122.820 0.047 0.000 1.892 71 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 71 A C 2.432 180.039 177.584 0.038 0.000 1.188 71 A CA 1.702 53.761 52.037 0.036 0.000 0.631 71 A CB -0.625 18.380 19.000 0.008 0.000 0.822 71 A HN 0.293 nan 8.150 nan 0.000 0.447 72 R N -2.100 118.412 120.500 0.020 0.000 2.115 72 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 72 R C 1.643 177.900 176.300 -0.072 0.000 1.111 72 R CA 1.390 57.459 56.100 -0.052 0.000 0.976 72 R CB -0.391 29.835 30.300 -0.123 0.000 0.870 72 R HN 0.720 nan 8.270 nan 0.000 0.445 73 Y N -0.705 119.582 120.300 -0.022 0.000 2.561 73 Y HA 0.011 4.560 4.550 -0.000 0.000 0.291 73 Y C 1.911 177.806 175.900 -0.009 0.000 1.141 73 Y CA 0.841 58.928 58.100 -0.021 0.000 1.303 73 Y CB 0.303 38.743 38.460 -0.033 0.000 1.015 73 Y HN 0.065 nan 8.280 nan 0.000 0.547 74 A N -0.895 122.007 122.820 0.137 0.000 2.382 74 A HA 0.124 4.443 4.320 -0.001 0.000 0.228 74 A C 1.159 178.783 177.584 0.066 0.000 1.217 74 A CA 0.495 52.595 52.037 0.104 0.000 0.923 74 A CB -0.242 18.820 19.000 0.103 0.000 0.979 74 A HN 0.524 nan 8.150 nan 0.000 0.515 75 N N -2.378 116.345 118.700 0.038 0.000 2.925 75 N HA -0.175 4.565 4.740 -0.001 0.000 0.244 75 N C 0.154 175.675 175.510 0.019 0.000 1.000 75 N CA 0.202 53.262 53.050 0.017 0.000 0.895 75 N CB -1.271 37.228 38.487 0.021 0.000 1.119 75 N HN 0.687 nan 8.380 nan 0.000 0.569 76 A N 0.561 123.397 122.820 0.026 0.000 2.304 76 A HA 0.485 4.805 4.320 -0.001 0.000 0.301 76 A C -0.193 177.400 177.584 0.015 0.000 1.132 76 A CA -0.226 51.827 52.037 0.027 0.000 0.819 76 A CB 0.691 19.715 19.000 0.039 0.000 1.094 76 A HN 0.385 nan 8.150 nan 0.000 0.492 77 D N -0.235 120.174 120.400 0.015 0.000 2.382 77 D HA 0.382 5.022 4.640 -0.001 0.000 0.240 77 D C -0.136 176.169 176.300 0.009 0.000 1.146 77 D CA 0.689 54.694 54.000 0.008 0.000 0.897 77 D CB 0.928 41.735 40.800 0.012 0.000 1.197 77 D HN 0.376 nan 8.370 nan 0.000 0.432 78 V N -0.233 119.679 119.914 -0.003 0.000 2.409 78 V HA 0.557 4.677 4.120 -0.001 0.000 0.291 78 V C -0.346 175.748 176.094 -0.000 0.000 1.020 78 V CA -0.888 61.409 62.300 -0.004 0.000 0.848 78 V CB 1.577 33.379 31.823 -0.035 0.000 0.990 78 V HN 0.337 nan 8.190 nan 0.000 0.430 79 E N 3.354 123.566 120.200 0.020 0.000 2.145 79 E HA 0.537 4.887 4.350 -0.001 0.000 0.270 79 E C -0.616 176.018 176.600 0.057 0.000 0.906 79 E CA -0.422 55.996 56.400 0.029 0.000 0.761 79 E CB 1.502 31.222 29.700 0.033 0.000 1.116 79 E HN 0.694 nan 8.360 nan 0.000 0.408 80 R N 3.811 124.343 120.500 0.053 0.000 2.338 80 R HA 0.575 4.915 4.340 -0.001 0.000 0.317 80 R C -0.386 175.981 176.300 0.111 0.000 0.968 80 R CA -0.533 55.633 56.100 0.109 0.000 0.849 80 R CB 1.298 31.620 30.300 0.037 0.000 1.128 80 R HN 0.518 nan 8.270 nan 0.000 0.448 81 I N 0.371 121.028 120.570 0.145 0.000 3.108 81 I HA 0.407 4.577 4.170 -0.001 0.000 0.312 81 I C -0.923 175.250 176.117 0.094 0.000 1.095 81 I CA -0.631 60.740 61.300 0.119 0.000 1.000 81 I CB 2.515 40.600 38.000 0.141 0.000 1.229 81 I HN 0.554 nan 8.210 nan 0.000 0.454 82 S N 2.845 118.589 115.700 0.074 0.000 2.668 82 S HA 0.531 5.001 4.470 -0.001 0.000 0.277 82 S C 0.299 174.841 174.600 -0.096 0.000 1.170 82 S CA 0.037 58.226 58.200 -0.018 0.000 0.994 82 S CB 1.692 64.893 63.200 0.002 0.000 1.051 82 S HN 0.779 nan 8.310 nan 0.000 0.484 83 A N 4.444 127.034 122.820 -0.384 0.000 1.972 83 A HA 0.068 4.388 4.320 -0.001 0.000 0.219 83 A C 1.744 179.106 177.584 -0.371 0.000 1.169 83 A CA 2.008 53.539 52.037 -0.843 0.000 0.635 83 A CB -0.787 17.321 19.000 -1.486 0.000 0.810 83 A HN 0.840 nan 8.150 nan 0.000 0.446 84 V N -0.102 119.670 119.914 -0.238 0.000 2.232 84 V HA -0.178 3.941 4.120 -0.001 0.000 0.239 84 V C 2.988 179.056 176.094 -0.044 0.000 1.040 84 V CA 2.392 64.621 62.300 -0.118 0.000 0.996 84 V CB -1.336 30.432 31.823 -0.092 0.000 0.638 84 V HN 0.764 nan 8.190 nan 0.000 0.453 85 T N -2.426 112.114 114.554 -0.024 0.000 2.985 85 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 85 T C 1.028 175.748 174.700 0.033 0.000 1.076 85 T CA 0.687 62.792 62.100 0.008 0.000 1.135 85 T CB -0.207 68.667 68.868 0.009 0.000 0.890 85 T HN 0.258 nan 8.240 nan 0.000 0.480 86 S N 1.579 117.311 115.700 0.054 0.000 2.499 86 S HA 0.601 5.071 4.470 -0.001 0.000 0.275 86 S C 0.845 175.512 174.600 0.112 0.000 1.257 86 S CA -0.725 57.528 58.200 0.088 0.000 1.050 86 S CB 0.941 64.214 63.200 0.122 0.000 0.937 86 S HN 0.709 nan 8.310 nan 0.000 0.490 87 G N 1.599 110.450 108.800 0.085 0.000 2.588 87 G HA2 0.329 4.288 3.960 -0.001 0.000 0.278 87 G HA3 0.329 4.288 3.960 -0.001 0.000 0.278 87 G C 1.128 176.078 174.900 0.083 0.000 1.307 87 G CA -0.651 44.498 45.100 0.082 0.000 1.016 87 G HN 0.517 nan 8.290 nan 0.000 0.503 88 V N -0.032 119.919 119.914 0.061 0.000 2.295 88 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 88 V C 2.986 179.095 176.094 0.024 0.000 1.049 88 V CA 2.346 64.668 62.300 0.037 0.000 1.024 88 V CB -0.573 31.262 31.823 0.019 0.000 0.648 88 V HN 0.699 nan 8.190 nan 0.000 0.447 89 K N 0.408 120.823 120.400 0.026 0.000 2.034 89 K HA -0.225 4.094 4.320 -0.001 0.000 0.214 89 K C 2.133 178.747 176.600 0.025 0.000 1.051 89 K CA 2.031 58.331 56.287 0.021 0.000 0.931 89 K CB -0.322 32.191 32.500 0.022 0.000 0.715 89 K HN 0.676 nan 8.250 nan 0.000 0.446 90 E N 0.488 120.711 120.200 0.039 0.000 2.152 90 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 90 E C 2.115 178.748 176.600 0.055 0.000 0.983 90 E CA 1.046 57.473 56.400 0.046 0.000 0.818 90 E CB -0.388 29.344 29.700 0.053 0.000 0.758 90 E HN 0.381 nan 8.360 nan 0.000 0.467 91 I N 1.252 121.862 120.570 0.067 0.000 2.127 91 I HA -0.257 3.913 4.170 -0.001 0.000 0.241 91 I C 2.873 178.995 176.117 0.008 0.000 1.075 91 I CA 1.306 62.647 61.300 0.068 0.000 1.334 91 I CB -0.352 37.681 38.000 0.055 0.000 1.040 91 I HN 0.016 nan 8.210 nan 0.000 0.405 92 R N 0.506 120.997 120.500 -0.014 0.000 2.105 92 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 92 R C 2.208 178.496 176.300 -0.019 0.000 1.135 92 R CA 1.354 57.435 56.100 -0.032 0.000 0.967 92 R CB -0.299 29.987 30.300 -0.024 0.000 0.861 92 R HN 0.467 nan 8.270 nan 0.000 0.442 93 E N 0.105 120.306 120.200 0.001 0.000 2.110 93 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 93 E C 1.914 178.518 176.600 0.007 0.000 0.988 93 E CA 1.197 57.600 56.400 0.007 0.000 0.804 93 E CB -0.001 29.707 29.700 0.015 0.000 0.745 93 E HN 0.342 nan 8.360 nan 0.000 0.458 94 A N 1.095 123.924 122.820 0.016 0.000 1.968 94 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 94 A C 2.060 179.645 177.584 0.001 0.000 1.169 94 A CA 0.585 52.635 52.037 0.022 0.000 0.638 94 A CB -0.219 18.810 19.000 0.049 0.000 0.812 94 A HN 0.102 nan 8.150 nan 0.000 0.446 95 I N 0.293 120.841 120.570 -0.037 0.000 2.142 95 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 95 I C 2.344 178.428 176.117 -0.055 0.000 1.078 95 I CA 1.306 62.540 61.300 -0.109 0.000 1.343 95 I CB -1.367 36.484 38.000 -0.248 0.000 1.046 95 I HN 0.325 nan 8.210 nan 0.000 0.405 96 E N 0.803 120.985 120.200 -0.030 0.000 2.085 96 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 96 E C 2.315 178.918 176.600 0.005 0.000 0.994 96 E CA 1.034 57.431 56.400 -0.005 0.000 0.801 96 E CB -0.308 29.391 29.700 -0.001 0.000 0.743 96 E HN 0.479 nan 8.360 nan 0.000 0.453 97 R N 0.309 120.812 120.500 0.005 0.000 2.092 97 R HA -0.025 4.315 4.340 -0.001 0.000 0.231 97 R C 2.337 178.646 176.300 0.016 0.000 1.119 97 R CA 1.084 57.191 56.100 0.012 0.000 0.970 97 R CB -0.270 30.037 30.300 0.012 0.000 0.864 97 R HN 0.111 nan 8.270 nan 0.000 0.440 98 A N 1.292 124.121 122.820 0.016 0.000 1.877 98 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 98 A C 2.085 179.690 177.584 0.034 0.000 1.186 98 A CA 1.244 53.298 52.037 0.027 0.000 0.620 98 A CB -0.386 18.632 19.000 0.030 0.000 0.822 98 A HN 0.211 nan 8.150 nan 0.000 0.443 99 R N -0.540 119.980 120.500 0.032 0.000 2.096 99 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 99 R C 2.550 178.870 176.300 0.032 0.000 1.139 99 R CA 1.895 58.020 56.100 0.041 0.000 0.952 99 R CB -0.422 29.904 30.300 0.043 0.000 0.854 99 R HN 0.702 nan 8.270 nan 0.000 0.436 100 Q N 0.160 119.975 119.800 0.025 0.000 2.061 100 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 100 Q C 1.834 177.847 176.000 0.022 0.000 0.984 100 Q CA 1.728 57.543 55.803 0.021 0.000 0.846 100 Q CB -0.254 28.494 28.738 0.017 0.000 0.902 100 Q HN 0.342 nan 8.270 nan 0.000 0.421 101 N N 0.176 118.890 118.700 0.023 0.000 2.223 101 N HA -0.144 4.595 4.740 -0.001 0.000 0.185 101 N C 1.558 177.084 175.510 0.028 0.000 1.016 101 N CA 0.789 53.853 53.050 0.024 0.000 0.863 101 N CB -0.086 38.415 38.487 0.025 0.000 0.983 101 N HN 0.119 nan 8.380 nan 0.000 0.429 102 R N 0.851 121.371 120.500 0.033 0.000 2.066 102 R HA 0.002 4.341 4.340 -0.001 0.000 0.232 102 R C 0.757 177.075 176.300 0.030 0.000 1.131 102 R CA 1.200 57.321 56.100 0.036 0.000 0.955 102 R CB -0.300 30.027 30.300 0.046 0.000 0.851 102 R HN 0.293 nan 8.270 nan 0.000 0.432 103 N N 0.602 119.318 118.700 0.027 0.000 2.519 103 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 103 N C 0.917 176.439 175.510 0.019 0.000 1.062 103 N CA 1.092 54.155 53.050 0.023 0.000 0.910 103 N CB -0.030 38.469 38.487 0.021 0.000 0.958 103 N HN 0.261 nan 8.380 nan 0.000 0.445 104 A N -0.195 122.637 122.820 0.020 0.000 2.423 104 A HA 0.495 4.814 4.320 -0.001 0.000 0.246 104 A C 1.169 178.764 177.584 0.018 0.000 1.278 104 A CA 0.191 52.238 52.037 0.017 0.000 0.903 104 A CB -0.352 18.657 19.000 0.016 0.000 0.997 104 A HN 0.183 nan 8.150 nan 0.000 0.510 105 G N 0.266 109.079 108.800 0.021 0.000 2.333 105 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.296 105 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.296 105 G C -0.186 174.728 174.900 0.025 0.000 1.059 105 G CA 0.090 45.204 45.100 0.023 0.000 1.050 105 G HN 0.407 nan 8.290 nan 0.000 0.508 106 R N -0.621 119.896 120.500 0.027 0.000 2.575 106 R HA 0.467 4.807 4.340 -0.001 0.000 0.293 106 R C 0.492 176.813 176.300 0.034 0.000 0.983 106 R CA -1.057 55.060 56.100 0.028 0.000 0.887 106 R CB 1.380 31.693 30.300 0.023 0.000 1.184 106 R HN 0.357 nan 8.270 nan 0.000 0.445 107 R N 0.105 120.628 120.500 0.038 0.000 2.641 107 R HA 0.255 4.594 4.340 -0.001 0.000 0.269 107 R C 0.135 176.461 176.300 0.043 0.000 1.074 107 R CA 0.384 56.512 56.100 0.046 0.000 1.133 107 R CB 0.780 31.112 30.300 0.053 0.000 1.029 107 R HN 0.558 nan 8.270 nan 0.000 0.488 108 T N 2.357 116.941 114.554 0.050 0.000 2.991 108 T HA 0.441 4.790 4.350 -0.001 0.000 0.303 108 T C -0.722 174.010 174.700 0.053 0.000 1.015 108 T CA -0.704 61.423 62.100 0.046 0.000 1.007 108 T CB 0.549 69.442 68.868 0.040 0.000 1.034 108 T HN 0.368 nan 8.240 nan 0.000 0.446 109 I N 5.006 125.602 120.570 0.043 0.000 2.315 109 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 109 I C -0.355 175.781 176.117 0.033 0.000 1.006 109 I CA -0.953 60.370 61.300 0.039 0.000 1.265 109 I CB 1.518 39.539 38.000 0.034 0.000 1.387 109 I HN 0.535 nan 8.210 nan 0.000 0.475 110 L N 8.293 129.521 121.223 0.008 0.000 2.257 110 L HA 0.420 4.760 4.340 -0.001 0.000 0.290 110 L C -0.978 175.796 176.870 -0.160 0.000 1.044 110 L CA 0.001 54.822 54.840 -0.030 0.000 0.810 110 L CB 0.667 42.724 42.059 -0.003 0.000 1.193 110 L HN 0.386 nan 8.230 nan 0.000 0.425 111 F N 5.995 125.814 119.950 -0.217 0.000 2.411 111 F HA 0.582 5.109 4.527 -0.000 0.000 0.350 111 F C -0.638 175.000 175.800 -0.269 0.000 1.114 111 F CA -0.446 57.398 58.000 -0.259 0.000 1.135 111 F CB 1.093 40.005 39.000 -0.147 0.000 1.120 111 F HN 0.205 nan 8.300 nan 0.000 0.495 112 V N 5.889 125.260 119.914 -0.904 0.000 2.284 112 V HA 0.160 4.280 4.120 -0.001 0.000 0.274 112 V C -0.330 175.397 176.094 -0.612 0.000 1.023 112 V CA -0.858 61.088 62.300 -0.590 0.000 0.808 112 V CB 0.725 32.218 31.823 -0.549 0.000 1.035 112 V HN 0.659 nan 8.190 nan 0.000 0.445 113 D N 3.356 123.526 120.400 -0.384 0.000 2.382 113 D HA 0.081 4.721 4.640 -0.001 0.000 0.240 113 D C 0.820 176.980 176.300 -0.234 0.000 1.146 113 D CA 0.316 54.177 54.000 -0.232 0.000 0.897 113 D CB 0.635 41.459 40.800 0.041 0.000 1.197 113 D HN 0.647 nan 8.370 nan 0.000 0.432 114 E N 0.966 121.065 120.200 -0.168 0.000 2.106 114 E HA -0.198 4.151 4.350 -0.001 0.000 0.175 114 E C 0.714 177.032 176.600 -0.469 0.000 1.448 114 E CA 0.020 56.255 56.400 -0.275 0.000 0.672 114 E CB -1.159 28.357 29.700 -0.307 0.000 1.057 114 E HN 0.286 nan 8.360 nan 0.000 0.321 115 V N 1.397 121.167 119.914 -0.240 0.000 2.970 115 V HA -0.208 3.912 4.120 -0.001 0.000 0.260 115 V C 2.347 178.396 176.094 -0.076 0.000 1.100 115 V CA 2.085 64.291 62.300 -0.156 0.000 1.122 115 V CB -0.492 31.358 31.823 0.046 0.000 0.721 115 V HN 0.642 nan 8.190 nan 0.000 0.483 116 H N -0.678 118.382 119.070 -0.017 0.000 2.545 116 H HA -0.065 4.491 4.556 -0.001 0.000 0.282 116 H C 2.006 177.341 175.328 0.012 0.000 1.020 116 H CA 1.036 57.098 56.048 0.024 0.000 1.243 116 H CB -0.173 29.611 29.762 0.036 0.000 1.377 116 H HN 0.322 nan 8.280 nan 0.000 0.581 117 R N 0.036 120.270 120.500 -0.443 0.000 2.310 117 R HA 0.225 4.565 4.340 -0.001 0.000 0.202 117 R C -0.283 175.925 176.300 -0.154 0.000 0.933 117 R CA -0.066 55.849 56.100 -0.307 0.000 1.054 117 R CB -0.122 29.915 30.300 -0.439 0.000 0.985 117 R HN 0.152 nan 8.270 nan 0.000 0.489 118 F N 1.549 121.501 119.950 0.003 0.000 2.384 118 F HA 0.198 4.725 4.527 -0.001 0.000 0.338 118 F C 1.028 176.867 175.800 0.066 0.000 1.103 118 F CA -1.170 56.867 58.000 0.061 0.000 1.157 118 F CB 0.613 39.688 39.000 0.124 0.000 1.167 118 F HN 0.106 nan 8.300 nan 0.000 0.529 119 N N 2.294 121.158 118.700 0.274 0.000 2.379 119 N HA 0.044 4.783 4.740 -0.001 0.000 0.260 119 N C 0.736 176.325 175.510 0.130 0.000 1.254 119 N CA -0.490 52.656 53.050 0.159 0.000 0.958 119 N CB 0.686 39.240 38.487 0.113 0.000 1.208 119 N HN 0.563 nan 8.380 nan 0.000 0.532 120 K N 0.177 120.629 120.400 0.086 0.000 2.173 120 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 120 K C 1.842 178.468 176.600 0.042 0.000 1.046 120 K CA 1.815 58.136 56.287 0.058 0.000 0.929 120 K CB -0.523 31.999 32.500 0.037 0.000 0.720 120 K HN 0.543 nan 8.250 nan 0.000 0.453 121 S N -0.699 115.023 115.700 0.036 0.000 2.406 121 S HA -0.005 4.465 4.470 -0.001 0.000 0.224 121 S C 1.835 176.429 174.600 -0.011 0.000 1.030 121 S CA 0.602 58.807 58.200 0.009 0.000 0.958 121 S CB -0.110 63.092 63.200 0.002 0.000 0.811 121 S HN 0.480 nan 8.310 nan 0.000 0.489 122 Q N 0.299 120.099 119.800 0.001 0.000 2.230 122 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 122 Q C 2.266 178.255 176.000 -0.018 0.000 0.963 122 Q CA 1.028 56.780 55.803 -0.085 0.000 0.866 122 Q CB -0.028 28.639 28.738 -0.119 0.000 0.931 122 Q HN 0.630 nan 8.270 nan 0.000 0.452 123 Q N 0.286 120.156 119.800 0.117 0.000 2.119 123 Q HA -0.167 4.173 4.340 -0.001 0.000 0.201 123 Q C 1.277 177.363 176.000 0.144 0.000 0.972 123 Q CA 1.155 57.082 55.803 0.206 0.000 0.847 123 Q CB 0.097 28.912 28.738 0.128 0.000 0.903 123 Q HN 0.329 nan 8.270 nan 0.000 0.433 124 D N 0.844 121.271 120.400 0.044 0.000 2.158 124 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 124 D C 1.630 177.914 176.300 -0.027 0.000 0.995 124 D CA 1.376 55.376 54.000 0.001 0.000 0.846 124 D CB -0.200 40.588 40.800 -0.020 0.000 0.941 124 D HN 0.292 nan 8.370 nan 0.000 0.456 125 A N -0.761 121.998 122.820 -0.101 0.000 2.186 125 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 125 A C 1.610 179.049 177.584 -0.242 0.000 1.159 125 A CA 0.891 52.791 52.037 -0.229 0.000 0.680 125 A CB -0.734 18.035 19.000 -0.385 0.000 0.787 125 A HN 0.216 nan 8.150 nan 0.000 0.467 126 F N -1.044 118.918 119.950 0.020 0.000 2.530 126 F HA 0.096 4.622 4.527 -0.001 0.000 0.292 126 F C 1.805 177.648 175.800 0.072 0.000 1.109 126 F CA 0.097 58.162 58.000 0.108 0.000 1.450 126 F CB -0.023 38.980 39.000 0.004 0.000 1.114 126 F HN 0.053 nan 8.300 nan 0.000 0.560 127 L N 0.654 121.946 121.223 0.115 0.000 2.042 127 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 127 L C -0.325 176.534 176.870 -0.019 0.000 1.076 127 L CA 1.937 56.793 54.840 0.028 0.000 0.749 127 L CB -2.812 39.237 42.059 -0.017 0.000 0.893 127 L HN 0.042 nan 8.230 nan 0.000 0.432 128 P HA -0.165 nan 4.420 nan 0.000 0.215 128 P C 1.575 178.741 177.300 -0.224 0.000 1.157 128 P CA 1.513 64.471 63.100 -0.237 0.000 0.874 128 P CB -0.194 31.256 31.700 -0.417 0.000 0.790 129 H N -1.610 117.485 119.070 0.041 0.000 2.462 129 H HA 0.052 4.608 4.556 -0.001 0.000 0.292 129 H C 2.122 177.506 175.328 0.095 0.000 1.049 129 H CA 0.807 56.899 56.048 0.072 0.000 1.334 129 H CB -0.619 29.205 29.762 0.103 0.000 1.404 129 H HN 0.197 nan 8.280 nan 0.000 0.544 130 I N 1.434 122.123 120.570 0.198 0.000 2.162 130 I HA -0.206 3.963 4.170 -0.001 0.000 0.238 130 I C 2.500 178.667 176.117 0.084 0.000 1.076 130 I CA 0.961 62.347 61.300 0.144 0.000 1.353 130 I CB -0.100 37.963 38.000 0.104 0.000 1.063 130 I HN 0.074 nan 8.210 nan 0.000 0.408 131 E N 1.016 121.242 120.200 0.042 0.000 2.065 131 E HA -0.283 4.067 4.350 -0.001 0.000 0.201 131 E C 1.368 177.981 176.600 0.021 0.000 1.016 131 E CA 1.831 58.242 56.400 0.018 0.000 0.818 131 E CB -0.700 28.995 29.700 -0.009 0.000 0.749 131 E HN 0.651 nan 8.360 nan 0.000 0.453 132 D N -0.505 119.907 120.400 0.020 0.000 2.324 132 D HA 0.051 4.691 4.640 -0.001 0.000 0.235 132 D C 1.103 177.432 176.300 0.048 0.000 1.095 132 D CA 0.655 54.669 54.000 0.024 0.000 0.871 132 D CB -0.263 40.541 40.800 0.007 0.000 0.906 132 D HN 0.232 nan 8.370 nan 0.000 0.522 133 G N 0.459 109.298 108.800 0.066 0.000 2.203 133 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.263 133 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.263 133 G C 0.935 175.887 174.900 0.087 0.000 1.012 133 G CA 0.990 46.135 45.100 0.075 0.000 0.749 133 G HN 0.555 nan 8.290 nan 0.000 0.512 134 T N -1.766 112.854 114.554 0.111 0.000 3.055 134 T HA 0.442 4.792 4.350 -0.001 0.000 0.265 134 T C 0.773 175.548 174.700 0.124 0.000 1.111 134 T CA 1.330 63.500 62.100 0.117 0.000 1.118 134 T CB -0.091 68.862 68.868 0.141 0.000 0.909 134 T HN 0.481 nan 8.240 nan 0.000 0.501 135 I N 0.935 121.597 120.570 0.153 0.000 2.619 135 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 135 I C -0.670 175.544 176.117 0.161 0.000 1.100 135 I CA -0.394 61.002 61.300 0.159 0.000 1.043 135 I CB 2.588 40.715 38.000 0.213 0.000 1.239 135 I HN -0.108 nan 8.210 nan 0.000 0.420 136 T N 6.606 121.239 114.554 0.131 0.000 2.733 136 T HA 0.340 4.690 4.350 -0.001 0.000 0.294 136 T C -0.616 174.168 174.700 0.140 0.000 0.956 136 T CA -0.052 62.126 62.100 0.131 0.000 0.987 136 T CB 0.016 68.937 68.868 0.089 0.000 0.920 136 T HN 0.255 nan 8.240 nan 0.000 0.470 137 F N 5.113 125.074 119.950 0.018 0.000 2.411 137 F HA 0.585 5.112 4.527 -0.000 0.000 0.355 137 F C -0.500 175.270 175.800 -0.050 0.000 1.117 137 F CA -0.965 57.020 58.000 -0.025 0.000 1.139 137 F CB 0.354 39.329 39.000 -0.041 0.000 1.120 137 F HN 0.438 nan 8.300 nan 0.000 0.493 138 I N 6.556 126.821 120.570 -0.510 0.000 2.420 138 I HA 0.344 4.514 4.170 -0.001 0.000 0.282 138 I C 0.349 176.026 176.117 -0.733 0.000 1.019 138 I CA -0.661 60.424 61.300 -0.357 0.000 1.130 138 I CB 1.308 39.245 38.000 -0.104 0.000 1.262 138 I HN 0.721 nan 8.210 nan 0.000 0.454 139 G N 4.376 112.912 108.800 -0.441 0.000 2.400 139 G HA2 0.707 4.667 3.960 -0.001 0.000 0.301 139 G HA3 0.707 4.667 3.960 -0.001 0.000 0.301 139 G C -0.728 174.000 174.900 -0.286 0.000 1.154 139 G CA -0.408 44.467 45.100 -0.375 0.000 0.852 139 G HN 0.694 nan 8.290 nan 0.000 0.511 140 A N 1.372 123.980 122.820 -0.353 0.000 2.332 140 A HA 0.821 5.141 4.320 -0.001 0.000 0.300 140 A C 0.216 177.825 177.584 0.043 0.000 1.153 140 A CA -0.233 51.724 52.037 -0.134 0.000 0.764 140 A CB 1.237 20.132 19.000 -0.175 0.000 1.174 140 A HN 1.326 nan 8.150 nan 0.000 0.467 141 T N -1.411 113.260 114.554 0.194 0.000 2.888 141 T HA 0.721 5.070 4.350 -0.001 0.000 0.288 141 T C 0.732 175.608 174.700 0.293 0.000 1.063 141 T CA 0.246 62.548 62.100 0.336 0.000 1.010 141 T CB 1.533 70.628 68.868 0.378 0.000 1.214 141 T HN 0.871 nan 8.240 nan 0.000 0.533 142 T N -2.911 111.757 114.554 0.190 0.000 2.987 142 T HA 0.281 4.631 4.350 -0.001 0.000 0.248 142 T C 0.569 175.412 174.700 0.239 0.000 0.997 142 T CA -0.210 61.912 62.100 0.038 0.000 1.013 142 T CB -0.101 68.771 68.868 0.007 0.000 1.077 142 T HN 0.763 nan 8.240 nan 0.000 0.483 143 E N 2.214 122.400 120.200 -0.023 0.000 2.373 143 E HA 0.177 4.526 4.350 -0.001 0.000 0.263 143 E C -0.501 176.036 176.600 -0.105 0.000 1.073 143 E CA -0.364 56.008 56.400 -0.047 0.000 0.894 143 E CB 0.725 30.156 29.700 -0.448 0.000 1.008 143 E HN 0.304 nan 8.360 nan 0.000 0.420 144 N N 3.783 122.105 118.700 -0.631 0.000 2.412 144 N HA -0.032 4.708 4.740 -0.001 0.000 0.254 144 N C -1.929 173.084 175.510 -0.828 0.000 1.232 144 N CA -0.833 51.310 53.050 -1.512 0.000 0.880 144 N CB 0.911 38.324 38.487 -1.791 0.000 1.076 144 N HN 0.269 nan 8.380 nan 0.000 0.458 145 P HA -0.170 nan 4.420 nan 0.000 0.212 145 P C 1.081 178.300 177.300 -0.135 0.000 1.180 145 P CA 1.533 64.448 63.100 -0.309 0.000 0.906 145 P CB -0.109 31.438 31.700 -0.256 0.000 0.782 146 S N -1.817 113.811 115.700 -0.120 0.000 2.462 146 S HA -0.194 4.275 4.470 -0.001 0.000 0.243 146 S C 1.789 176.471 174.600 0.137 0.000 1.003 146 S CA 1.020 59.227 58.200 0.010 0.000 0.970 146 S CB -1.621 61.584 63.200 0.008 0.000 0.762 146 S HN -0.120 nan 8.310 nan 0.000 0.510 147 F N 1.920 121.773 119.950 -0.161 0.000 2.031 147 F HA 0.156 4.683 4.527 -0.000 0.000 0.295 147 F C 2.630 178.396 175.800 -0.057 0.000 1.133 147 F CA 1.325 59.260 58.000 -0.108 0.000 1.188 147 F CB -0.706 38.218 39.000 -0.126 0.000 0.974 147 F HN 0.311 nan 8.300 nan 0.000 0.473 148 E N -0.482 119.823 120.200 0.175 0.000 2.548 148 E HA 0.227 4.577 4.350 -0.001 0.000 0.206 148 E C -0.690 175.967 176.600 0.096 0.000 1.005 148 E CA 0.008 56.482 56.400 0.124 0.000 0.951 148 E CB 0.126 29.925 29.700 0.165 0.000 1.035 148 E HN 0.164 nan 8.360 nan 0.000 0.470 149 L N 2.056 123.319 121.223 0.066 0.000 2.341 149 L HA 0.422 4.762 4.340 -0.001 0.000 0.278 149 L C -0.272 176.609 176.870 0.019 0.000 1.005 149 L CA -1.388 53.480 54.840 0.047 0.000 0.818 149 L CB 1.396 43.475 42.059 0.033 0.000 1.259 149 L HN 0.024 nan 8.230 nan 0.000 0.418 150 N N 0.805 119.514 118.700 0.014 0.000 2.374 150 N HA -0.026 4.713 4.740 -0.001 0.000 0.241 150 N C 0.713 176.214 175.510 -0.015 0.000 1.262 150 N CA -0.058 52.991 53.050 -0.001 0.000 0.880 150 N CB 0.557 39.042 38.487 -0.004 0.000 1.105 150 N HN 0.499 nan 8.380 nan 0.000 0.438 151 S N 0.111 115.800 115.700 -0.017 0.000 2.461 151 S HA 0.001 4.471 4.470 -0.001 0.000 0.228 151 S C 1.785 176.369 174.600 -0.027 0.000 1.005 151 S CA 0.508 58.695 58.200 -0.022 0.000 0.942 151 S CB -0.228 62.960 63.200 -0.020 0.000 0.776 151 S HN 0.717 nan 8.310 nan 0.000 0.514 152 A N 0.726 123.530 122.820 -0.026 0.000 2.131 152 A HA -0.011 4.308 4.320 -0.001 0.000 0.220 152 A C 1.872 179.428 177.584 -0.048 0.000 1.158 152 A CA 1.043 53.061 52.037 -0.031 0.000 0.665 152 A CB -0.244 18.740 19.000 -0.027 0.000 0.795 152 A HN 0.496 nan 8.150 nan 0.000 0.460 153 L N -2.155 119.033 121.223 -0.059 0.000 2.663 153 L HA 0.236 4.576 4.340 -0.001 0.000 0.218 153 L C 1.990 178.814 176.870 -0.076 0.000 1.043 153 L CA 0.984 55.764 54.840 -0.101 0.000 0.876 153 L CB -0.541 41.432 42.059 -0.143 0.000 1.263 153 L HN 0.347 nan 8.230 nan 0.000 0.486 154 L N 1.032 122.226 121.223 -0.048 0.000 2.189 154 L HA -0.200 4.140 4.340 -0.001 0.000 0.214 154 L C 2.450 179.304 176.870 -0.027 0.000 1.097 154 L CA 2.259 57.079 54.840 -0.034 0.000 0.764 154 L CB -0.161 41.880 42.059 -0.031 0.000 0.900 154 L HN 0.482 nan 8.230 nan 0.000 0.436 155 S N -1.724 113.960 115.700 -0.027 0.000 2.496 155 S HA -0.021 4.449 4.470 -0.001 0.000 0.224 155 S C 1.997 176.593 174.600 -0.006 0.000 0.996 155 S CA 0.228 58.417 58.200 -0.017 0.000 0.927 155 S CB -0.269 62.920 63.200 -0.018 0.000 0.774 155 S HN 0.531 nan 8.310 nan 0.000 0.524 156 R N 0.870 121.363 120.500 -0.011 0.000 2.189 156 R HA 0.400 4.740 4.340 -0.001 0.000 0.203 156 R C 0.445 176.773 176.300 0.046 0.000 1.012 156 R CA 0.690 56.796 56.100 0.011 0.000 1.015 156 R CB 0.157 30.450 30.300 -0.011 0.000 0.938 156 R HN 0.413 nan 8.270 nan 0.000 0.472 157 A N 1.841 124.682 122.820 0.034 0.000 2.256 157 A HA 0.366 4.686 4.320 -0.001 0.000 0.317 157 A C -0.470 177.149 177.584 0.059 0.000 1.318 157 A CA -0.605 51.481 52.037 0.082 0.000 0.894 157 A CB 0.365 19.424 19.000 0.098 0.000 1.165 157 A HN 0.150 nan 8.150 nan 0.000 0.525 158 R N 1.007 121.558 120.500 0.084 0.000 2.698 158 R HA 0.276 4.616 4.340 -0.001 0.000 0.266 158 R C -0.587 175.641 176.300 -0.120 0.000 1.026 158 R CA -0.029 56.046 56.100 -0.041 0.000 1.102 158 R CB 0.467 30.743 30.300 -0.040 0.000 0.978 158 R HN 0.418 nan 8.270 nan 0.000 0.436 159 V N 3.947 123.712 119.914 -0.249 0.000 2.394 159 V HA 0.285 4.405 4.120 -0.001 0.000 0.282 159 V C -0.754 175.144 176.094 -0.326 0.000 1.031 159 V CA -0.494 61.709 62.300 -0.161 0.000 0.881 159 V CB 0.713 32.489 31.823 -0.078 0.000 0.982 159 V HN 0.540 nan 8.190 nan 0.000 0.451 160 Y N 4.271 124.628 120.300 0.095 0.000 2.509 160 Y HA 0.751 5.301 4.550 -0.000 0.000 0.341 160 Y C -0.249 175.746 175.900 0.158 0.000 1.038 160 Y CA -0.892 57.266 58.100 0.097 0.000 1.089 160 Y CB 2.040 40.533 38.460 0.056 0.000 1.241 160 Y HN 0.453 nan 8.280 nan 0.000 0.468 161 L N 3.531 124.957 121.223 0.338 0.000 2.409 161 L HA 0.589 4.928 4.340 -0.001 0.000 0.272 161 L C -1.378 175.695 176.870 0.339 0.000 0.980 161 L CA -0.322 54.710 54.840 0.320 0.000 0.826 161 L CB 1.187 43.441 42.059 0.324 0.000 1.268 161 L HN 0.514 nan 8.230 nan 0.000 0.407 162 L N 2.885 124.234 121.223 0.208 0.000 2.313 162 L HA 0.648 4.987 4.340 -0.001 0.000 0.268 162 L C -0.618 176.273 176.870 0.035 0.000 1.010 162 L CA -1.085 53.879 54.840 0.205 0.000 0.814 162 L CB 1.670 43.822 42.059 0.155 0.000 1.304 162 L HN 0.476 nan 8.230 nan 0.000 0.441 163 K N 0.273 120.679 120.400 0.010 0.000 2.324 163 K HA 0.319 4.639 4.320 -0.001 0.000 0.253 163 K C -0.589 175.968 176.600 -0.071 0.000 0.932 163 K CA -0.626 55.601 56.287 -0.101 0.000 0.799 163 K CB 2.148 34.534 32.500 -0.191 0.000 1.154 163 K HN 0.518 nan 8.250 nan 0.000 0.425 164 S N 2.441 118.082 115.700 -0.099 0.000 2.810 164 S HA -0.085 4.385 4.470 -0.001 0.000 0.329 164 S C 0.095 174.659 174.600 -0.061 0.000 1.231 164 S CA -0.372 57.780 58.200 -0.080 0.000 1.042 164 S CB -0.097 63.051 63.200 -0.088 0.000 0.756 164 S HN 0.297 nan 8.310 nan 0.000 0.504 165 L N 5.149 126.343 121.223 -0.048 0.000 2.461 165 L HA 0.173 4.512 4.340 -0.001 0.000 0.272 165 L C 0.936 177.782 176.870 -0.041 0.000 1.197 165 L CA 0.559 55.375 54.840 -0.041 0.000 0.836 165 L CB 0.667 42.697 42.059 -0.048 0.000 1.105 165 L HN 0.808 nan 8.230 nan 0.000 0.477 166 S N 0.147 115.826 115.700 -0.034 0.000 2.573 166 S HA 0.011 4.481 4.470 -0.001 0.000 0.277 166 S C 1.380 175.961 174.600 -0.030 0.000 1.346 166 S CA 0.035 58.217 58.200 -0.031 0.000 1.034 166 S CB 0.684 63.869 63.200 -0.024 0.000 0.879 166 S HN 0.841 nan 8.310 nan 0.000 0.528 167 T N -0.991 113.547 114.554 -0.028 0.000 2.897 167 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 167 T C 1.355 176.041 174.700 -0.023 0.000 1.084 167 T CA 1.363 63.448 62.100 -0.025 0.000 1.123 167 T CB -0.474 68.381 68.868 -0.022 0.000 0.865 167 T HN 0.671 nan 8.240 nan 0.000 0.496 168 E N 0.816 121.003 120.200 -0.021 0.000 2.158 168 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 168 E C 1.790 178.377 176.600 -0.022 0.000 0.982 168 E CA 0.801 57.190 56.400 -0.018 0.000 0.823 168 E CB -0.168 29.523 29.700 -0.014 0.000 0.766 168 E HN 0.616 nan 8.360 nan 0.000 0.468 169 D N 0.715 121.100 120.400 -0.026 0.000 2.144 169 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 169 D C 2.002 178.274 176.300 -0.046 0.000 0.978 169 D CA 0.468 54.448 54.000 -0.034 0.000 0.833 169 D CB 0.005 40.784 40.800 -0.036 0.000 0.961 169 D HN 0.196 nan 8.370 nan 0.000 0.470 170 I N 1.596 122.139 120.570 -0.043 0.000 2.208 170 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 170 I C 2.146 178.239 176.117 -0.039 0.000 1.097 170 I CA 1.158 62.430 61.300 -0.046 0.000 1.363 170 I CB -0.800 37.177 38.000 -0.039 0.000 1.051 170 I HN 0.112 nan 8.210 nan 0.000 0.413 171 E N 0.188 120.370 120.200 -0.030 0.000 2.110 171 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 171 E C 2.146 178.730 176.600 -0.027 0.000 0.988 171 E CA 1.021 57.407 56.400 -0.024 0.000 0.804 171 E CB -0.064 29.625 29.700 -0.017 0.000 0.745 171 E HN 0.407 nan 8.360 nan 0.000 0.458 172 Q N 0.429 120.211 119.800 -0.031 0.000 2.079 172 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 172 Q C 2.291 178.263 176.000 -0.046 0.000 0.974 172 Q CA 0.756 56.539 55.803 -0.033 0.000 0.840 172 Q CB -0.381 28.338 28.738 -0.031 0.000 0.898 172 Q HN 0.107 nan 8.270 nan 0.000 0.430 173 V N 0.556 120.433 119.914 -0.061 0.000 2.282 173 V HA -0.292 3.828 4.120 -0.001 0.000 0.249 173 V C 2.185 178.238 176.094 -0.068 0.000 1.057 173 V CA 1.791 64.044 62.300 -0.078 0.000 1.032 173 V CB -0.603 31.166 31.823 -0.091 0.000 0.645 173 V HN 0.313 nan 8.190 nan 0.000 0.447 174 L N -0.615 120.578 121.223 -0.050 0.000 2.093 174 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 174 L C 2.558 179.409 176.870 -0.030 0.000 1.085 174 L CA 1.895 56.712 54.840 -0.038 0.000 0.755 174 L CB -0.903 41.144 42.059 -0.020 0.000 0.904 174 L HN 0.324 nan 8.230 nan 0.000 0.435 175 T N -1.422 113.117 114.554 -0.026 0.000 2.904 175 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 175 T C 1.832 176.516 174.700 -0.026 0.000 1.059 175 T CA 0.943 63.033 62.100 -0.016 0.000 1.137 175 T CB -0.068 68.792 68.868 -0.013 0.000 0.879 175 T HN 0.325 nan 8.240 nan 0.000 0.467 176 Q N 0.643 120.418 119.800 -0.041 0.000 2.124 176 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 176 Q C 2.419 178.378 176.000 -0.069 0.000 0.977 176 Q CA 1.466 57.239 55.803 -0.050 0.000 0.850 176 Q CB -0.220 28.483 28.738 -0.057 0.000 0.901 176 Q HN 0.555 nan 8.270 nan 0.000 0.429 177 A N 0.144 122.907 122.820 -0.094 0.000 1.968 177 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 177 A C 1.945 179.446 177.584 -0.139 0.000 1.169 177 A CA 0.952 52.892 52.037 -0.161 0.000 0.638 177 A CB -0.280 18.588 19.000 -0.220 0.000 0.812 177 A HN 0.357 nan 8.150 nan 0.000 0.446 178 M N -0.364 119.208 119.600 -0.046 0.000 2.213 178 M HA -0.069 4.410 4.480 -0.001 0.000 0.263 178 M C 1.389 177.712 176.300 0.037 0.000 1.062 178 M CA 1.364 56.689 55.300 0.042 0.000 1.105 178 M CB -1.159 31.471 32.600 0.049 0.000 1.385 178 M HN 0.489 nan 8.290 nan 0.000 0.417 179 E N -0.424 119.777 120.200 0.001 0.000 2.501 179 E HA 0.012 4.361 4.350 -0.001 0.000 0.201 179 E C -0.162 176.434 176.600 -0.005 0.000 1.016 179 E CA -0.189 56.214 56.400 0.004 0.000 0.920 179 E CB 0.467 30.166 29.700 -0.002 0.000 1.023 179 E HN 0.238 nan 8.360 nan 0.000 0.474 180 D N 0.830 121.218 120.400 -0.019 0.000 2.359 180 D HA 0.072 4.711 4.640 -0.001 0.000 0.230 180 D C 0.496 176.790 176.300 -0.010 0.000 1.118 180 D CA -0.023 53.961 54.000 -0.027 0.000 0.844 180 D CB 1.017 41.784 40.800 -0.055 0.000 1.059 180 D HN -0.065 nan 8.370 nan 0.000 0.493 181 K N 1.252 121.650 120.400 -0.003 0.000 2.155 181 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 181 K C 1.678 178.282 176.600 0.005 0.000 1.052 181 K CA 1.164 57.455 56.287 0.007 0.000 0.948 181 K CB 0.429 32.931 32.500 0.004 0.000 0.728 181 K HN 0.366 nan 8.250 nan 0.000 0.448 182 T N 0.029 114.578 114.554 -0.007 0.000 2.953 182 T HA 0.046 4.396 4.350 -0.001 0.000 0.247 182 T C 1.657 176.348 174.700 -0.014 0.000 1.029 182 T CA 0.689 62.784 62.100 -0.009 0.000 1.144 182 T CB 0.062 68.921 68.868 -0.015 0.000 0.870 182 T HN 0.129 nan 8.240 nan 0.000 0.446 183 R N 0.525 121.005 120.500 -0.032 0.000 2.265 183 R HA 0.371 4.711 4.340 -0.001 0.000 0.194 183 R C 1.412 177.661 176.300 -0.086 0.000 0.931 183 R CA 0.259 56.328 56.100 -0.052 0.000 1.032 183 R CB 0.436 30.700 30.300 -0.061 0.000 0.980 183 R HN 0.362 nan 8.270 nan 0.000 0.497 184 G N -0.811 107.934 108.800 -0.090 0.000 3.291 184 G HA2 0.115 4.075 3.960 -0.001 0.000 0.173 184 G HA3 0.115 4.075 3.960 -0.001 0.000 0.173 184 G C -0.677 174.221 174.900 -0.003 0.000 1.099 184 G CA -0.373 44.604 45.100 -0.205 0.000 0.794 184 G HN 0.043 nan 8.290 nan 0.000 0.651 185 Y N 1.515 121.804 120.300 -0.018 0.000 2.571 185 Y HA 0.284 4.834 4.550 -0.000 0.000 0.275 185 Y C 2.327 178.216 175.900 -0.018 0.000 1.179 185 Y CA -0.770 57.318 58.100 -0.019 0.000 1.242 185 Y CB 0.004 38.453 38.460 -0.019 0.000 1.126 185 Y HN 0.451 nan 8.280 nan 0.000 0.524 186 G N 0.323 109.193 108.800 0.116 0.000 2.469 186 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.220 186 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.220 186 G C 1.599 176.527 174.900 0.046 0.000 1.136 186 G CA 1.089 46.224 45.100 0.059 0.000 0.759 186 G HN 0.518 nan 8.290 nan 0.000 0.562 187 G N -1.020 107.809 108.800 0.047 0.000 4.044 187 G HA2 0.426 4.385 3.960 -0.001 0.000 0.297 187 G HA3 0.426 4.385 3.960 -0.001 0.000 0.297 187 G C 0.697 175.607 174.900 0.018 0.000 1.101 187 G CA -0.216 44.899 45.100 0.025 0.000 0.884 187 G HN 0.380 nan 8.290 nan 0.000 0.538 188 Q N 0.670 120.483 119.800 0.023 0.000 2.179 188 Q HA 0.164 4.504 4.340 -0.001 0.000 0.213 188 Q C 0.028 175.999 176.000 -0.049 0.000 0.833 188 Q CA -0.241 55.548 55.803 -0.022 0.000 0.990 188 Q CB 0.575 29.281 28.738 -0.054 0.000 1.132 188 Q HN 0.386 nan 8.270 nan 0.000 0.493 189 D N 0.338 120.722 120.400 -0.026 0.000 2.716 189 D HA -0.204 4.436 4.640 -0.001 0.000 0.239 189 D C -0.701 175.569 176.300 -0.050 0.000 1.125 189 D CA 0.862 54.843 54.000 -0.033 0.000 0.681 189 D CB -1.318 39.460 40.800 -0.037 0.000 1.070 189 D HN 0.374 nan 8.370 nan 0.000 0.432 190 I N 0.200 120.742 120.570 -0.047 0.000 2.406 190 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 190 I C 0.443 176.550 176.117 -0.018 0.000 0.999 190 I CA -1.018 60.244 61.300 -0.063 0.000 1.124 190 I CB 2.215 40.133 38.000 -0.136 0.000 1.289 190 I HN -0.285 nan 8.210 nan 0.000 0.441 191 V N 6.759 126.662 119.914 -0.018 0.000 2.427 191 V HA 0.327 4.446 4.120 -0.001 0.000 0.286 191 V C -0.354 175.742 176.094 0.003 0.000 1.034 191 V CA -0.638 61.660 62.300 -0.003 0.000 0.893 191 V CB 1.985 33.804 31.823 -0.007 0.000 0.982 191 V HN 0.414 nan 8.190 nan 0.000 0.452 192 L N 9.006 130.238 121.223 0.015 0.000 2.283 192 L HA 0.615 4.954 4.340 -0.001 0.000 0.281 192 L C -2.336 174.539 176.870 0.009 0.000 1.033 192 L CA -1.601 53.249 54.840 0.017 0.000 0.848 192 L CB 1.137 43.214 42.059 0.031 0.000 1.226 192 L HN 0.423 nan 8.230 nan 0.000 0.429 193 P HA 0.141 nan 4.420 nan 0.000 0.268 193 P C -0.065 177.236 177.300 0.001 0.000 1.205 193 P CA -0.106 62.994 63.100 0.001 0.000 0.771 193 P CB 0.659 32.358 31.700 -0.002 0.000 0.858 194 D N 1.868 122.268 120.400 -0.000 0.000 2.265 194 D HA -0.157 4.483 4.640 -0.001 0.000 0.208 194 D C 1.220 177.519 176.300 -0.003 0.000 0.977 194 D CA 1.361 55.360 54.000 -0.001 0.000 0.871 194 D CB -0.078 40.721 40.800 -0.002 0.000 0.925 194 D HN 0.525 nan 8.370 nan 0.000 0.485 195 E N -0.148 120.051 120.200 -0.003 0.000 2.107 195 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 195 E C 2.068 178.666 176.600 -0.003 0.000 0.982 195 E CA 0.997 57.395 56.400 -0.004 0.000 0.809 195 E CB -0.402 29.296 29.700 -0.004 0.000 0.756 195 E HN 0.147 nan 8.360 nan 0.000 0.459 196 T N 0.648 115.201 114.554 -0.002 0.000 2.777 196 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 196 T C 1.810 176.510 174.700 -0.000 0.000 1.040 196 T CA 1.226 63.326 62.100 -0.001 0.000 1.141 196 T CB -0.152 68.717 68.868 0.001 0.000 0.868 196 T HN 0.092 nan 8.240 nan 0.000 0.444 197 R N 0.876 121.376 120.500 0.000 0.000 2.094 197 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 197 R C 2.624 178.920 176.300 -0.006 0.000 1.137 197 R CA 1.369 57.468 56.100 -0.002 0.000 0.943 197 R CB -0.071 30.228 30.300 -0.002 0.000 0.850 197 R HN 0.068 nan 8.270 nan 0.000 0.433 198 R N 0.120 120.616 120.500 -0.006 0.000 2.094 198 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 198 R C 2.169 178.464 176.300 -0.008 0.000 1.137 198 R CA 1.862 57.957 56.100 -0.008 0.000 0.943 198 R CB -1.041 29.254 30.300 -0.007 0.000 0.850 198 R HN 0.423 nan 8.270 nan 0.000 0.433 199 A N 0.549 123.365 122.820 -0.007 0.000 1.978 199 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 199 A C 2.367 179.947 177.584 -0.007 0.000 1.170 199 A CA 1.344 53.377 52.037 -0.007 0.000 0.636 199 A CB -0.476 18.520 19.000 -0.005 0.000 0.810 199 A HN 0.283 nan 8.150 nan 0.000 0.448 200 I N -0.470 120.097 120.570 -0.006 0.000 2.286 200 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 200 I C 2.963 179.073 176.117 -0.012 0.000 1.104 200 I CA 0.858 62.153 61.300 -0.007 0.000 1.397 200 I CB -0.348 37.650 38.000 -0.004 0.000 1.072 200 I HN 0.336 nan 8.210 nan 0.000 0.417 201 A N 0.953 123.764 122.820 -0.014 0.000 1.892 201 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 201 A C 2.238 179.811 177.584 -0.018 0.000 1.188 201 A CA 1.903 53.929 52.037 -0.018 0.000 0.631 201 A CB -0.595 18.394 19.000 -0.019 0.000 0.822 201 A HN 0.448 nan 8.150 nan 0.000 0.447 202 E N -0.388 119.803 120.200 -0.015 0.000 2.023 202 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 202 E C 2.059 178.650 176.600 -0.015 0.000 1.003 202 E CA 1.349 57.740 56.400 -0.015 0.000 0.809 202 E CB -0.770 28.922 29.700 -0.012 0.000 0.755 202 E HN 0.500 nan 8.360 nan 0.000 0.449 203 L N 1.477 122.693 121.223 -0.013 0.000 2.021 203 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 203 L C 2.671 179.533 176.870 -0.014 0.000 1.074 203 L CA 1.890 56.723 54.840 -0.011 0.000 0.760 203 L CB -0.420 41.633 42.059 -0.009 0.000 0.889 203 L HN 0.148 nan 8.230 nan 0.000 0.433 204 V N -3.370 116.535 119.914 -0.016 0.000 2.591 204 V HA -0.073 4.047 4.120 -0.001 0.000 0.249 204 V C 1.291 177.372 176.094 -0.023 0.000 1.053 204 V CA 0.958 63.247 62.300 -0.019 0.000 1.068 204 V CB -1.077 30.733 31.823 -0.021 0.000 0.689 204 V HN 0.809 nan 8.190 nan 0.000 0.462 205 N N 0.937 119.622 118.700 -0.024 0.000 2.726 205 N HA -0.211 4.528 4.740 -0.001 0.000 0.253 205 N C 0.948 176.437 175.510 -0.035 0.000 1.059 205 N CA 0.653 53.686 53.050 -0.028 0.000 0.701 205 N CB -1.332 37.139 38.487 -0.026 0.000 0.899 205 N HN 1.491 nan 8.380 nan 0.000 0.548 206 G N 0.482 109.260 108.800 -0.037 0.000 2.179 206 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 206 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 206 G C -0.202 174.671 174.900 -0.045 0.000 0.977 206 G CA 0.508 45.582 45.100 -0.043 0.000 0.641 206 G HN 0.700 nan 8.290 nan 0.000 0.533 207 D N 1.088 121.465 120.400 -0.039 0.000 2.453 207 D HA 0.640 5.280 4.640 -0.001 0.000 0.223 207 D C 1.635 177.909 176.300 -0.043 0.000 1.183 207 D CA 0.562 54.539 54.000 -0.038 0.000 0.933 207 D CB 0.424 41.206 40.800 -0.029 0.000 1.038 207 D HN 0.423 nan 8.370 nan 0.000 0.513 208 A N 5.053 127.839 122.820 -0.057 0.000 1.917 208 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 208 A C 2.165 179.711 177.584 -0.063 0.000 1.182 208 A CA 1.464 53.459 52.037 -0.070 0.000 0.633 208 A CB -0.382 18.557 19.000 -0.101 0.000 0.819 208 A HN 0.625 nan 8.150 nan 0.000 0.448 209 R N -0.522 119.944 120.500 -0.057 0.000 2.105 209 R HA -0.187 4.153 4.340 -0.001 0.000 0.239 209 R C 2.382 178.662 176.300 -0.034 0.000 1.135 209 R CA 1.896 57.966 56.100 -0.049 0.000 0.967 209 R CB -0.250 30.024 30.300 -0.044 0.000 0.861 209 R HN 0.547 nan 8.270 nan 0.000 0.442 210 R N 0.011 120.495 120.500 -0.027 0.000 2.073 210 R HA -0.002 4.338 4.340 -0.001 0.000 0.229 210 R C 2.146 178.436 176.300 -0.016 0.000 1.120 210 R CA 1.378 57.468 56.100 -0.016 0.000 0.967 210 R CB -0.323 29.969 30.300 -0.014 0.000 0.862 210 R HN 0.280 nan 8.270 nan 0.000 0.436 211 A N 0.993 123.798 122.820 -0.025 0.000 1.908 211 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 211 A C 2.156 179.728 177.584 -0.020 0.000 1.181 211 A CA 1.477 53.501 52.037 -0.023 0.000 0.627 211 A CB -0.624 18.357 19.000 -0.033 0.000 0.818 211 A HN 0.375 nan 8.150 nan 0.000 0.445 212 L N -0.577 120.626 121.223 -0.033 0.000 2.072 212 L HA -0.163 4.177 4.340 -0.001 0.000 0.205 212 L C 2.300 179.165 176.870 -0.009 0.000 1.079 212 L CA 1.044 55.860 54.840 -0.040 0.000 0.752 212 L CB -0.636 41.380 42.059 -0.071 0.000 0.906 212 L HN 0.358 nan 8.230 nan 0.000 0.436 213 N N -0.377 118.323 118.700 -0.001 0.000 2.149 213 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 213 N C 1.799 177.328 175.510 0.031 0.000 1.019 213 N CA 1.853 54.917 53.050 0.022 0.000 0.857 213 N CB -0.516 37.983 38.487 0.020 0.000 0.997 213 N HN 0.287 nan 8.380 nan 0.000 0.426 214 T N 2.539 117.104 114.554 0.020 0.000 2.622 214 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 214 T C 2.053 176.777 174.700 0.041 0.000 1.047 214 T CA 0.519 62.632 62.100 0.021 0.000 1.159 214 T CB -0.545 68.329 68.868 0.010 0.000 0.863 214 T HN 0.151 nan 8.240 nan 0.000 0.422 215 L N 0.780 122.034 121.223 0.050 0.000 2.034 215 L HA -0.269 4.071 4.340 -0.001 0.000 0.217 215 L C 2.777 179.748 176.870 0.169 0.000 1.077 215 L CA 2.146 57.045 54.840 0.099 0.000 0.769 215 L CB -0.447 41.665 42.059 0.089 0.000 0.890 215 L HN 0.468 nan 8.230 nan 0.000 0.435 216 E N -0.555 119.743 120.200 0.162 0.000 2.072 216 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 216 E C 2.308 178.970 176.600 0.102 0.000 0.985 216 E CA 1.169 57.693 56.400 0.207 0.000 0.801 216 E CB -0.062 29.736 29.700 0.163 0.000 0.750 216 E HN 0.467 nan 8.360 nan 0.000 0.452 217 M N -0.021 119.616 119.600 0.061 0.000 2.065 217 M HA -0.218 4.261 4.480 -0.001 0.000 0.259 217 M C 2.451 178.758 176.300 0.010 0.000 1.069 217 M CA 1.684 56.999 55.300 0.026 0.000 1.110 217 M CB -0.187 32.422 32.600 0.015 0.000 1.328 217 M HN 0.268 nan 8.290 nan 0.000 0.405 218 M N -0.470 119.140 119.600 0.017 0.000 2.088 218 M HA -0.247 4.233 4.480 -0.001 0.000 0.256 218 M C 2.355 178.637 176.300 -0.029 0.000 1.071 218 M CA 2.076 57.375 55.300 -0.001 0.000 1.097 218 M CB -0.791 31.815 32.600 0.010 0.000 1.315 218 M HN 0.404 nan 8.290 nan 0.000 0.406 219 A N 0.032 122.827 122.820 -0.041 0.000 1.969 219 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 219 A C 1.670 179.175 177.584 -0.131 0.000 1.169 219 A CA 1.840 53.787 52.037 -0.149 0.000 0.635 219 A CB -0.623 18.155 19.000 -0.370 0.000 0.810 219 A HN 0.435 nan 8.150 nan 0.000 0.445 220 D N -1.024 119.333 120.400 -0.071 0.000 2.224 220 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 220 D C 1.819 178.090 176.300 -0.047 0.000 0.965 220 D CA 1.070 55.038 54.000 -0.054 0.000 0.852 220 D CB -0.202 40.585 40.800 -0.021 0.000 0.947 220 D HN 0.498 nan 8.370 nan 0.000 0.494 221 M N 0.597 120.171 119.600 -0.043 0.000 2.193 221 M HA 0.030 4.510 4.480 -0.001 0.000 0.265 221 M C 0.764 177.039 176.300 -0.042 0.000 1.071 221 M CA 0.513 55.789 55.300 -0.040 0.000 1.140 221 M CB 0.134 32.715 32.600 -0.032 0.000 1.369 221 M HN -0.161 nan 8.290 nan 0.000 0.423 222 A N 1.091 123.880 122.820 -0.052 0.000 2.498 222 A HA 0.050 4.369 4.320 -0.001 0.000 0.239 222 A C -0.083 177.473 177.584 -0.046 0.000 1.068 222 A CA -0.110 51.897 52.037 -0.049 0.000 0.766 222 A CB -0.064 18.901 19.000 -0.059 0.000 1.003 222 A HN 0.475 nan 8.150 nan 0.000 0.497 223 E N 0.869 121.048 120.200 -0.036 0.000 2.354 223 E HA 0.400 4.750 4.350 -0.001 0.000 0.269 223 E C -0.770 175.809 176.600 -0.034 0.000 1.036 223 E CA -0.184 56.199 56.400 -0.030 0.000 0.876 223 E CB 0.865 30.552 29.700 -0.021 0.000 1.009 223 E HN 0.390 nan 8.360 nan 0.000 0.416 224 V N 5.179 125.074 119.914 -0.032 0.000 2.406 224 V HA 0.107 4.227 4.120 -0.001 0.000 0.272 224 V C 0.037 176.116 176.094 -0.025 0.000 1.043 224 V CA -0.614 61.665 62.300 -0.034 0.000 0.915 224 V CB 0.823 32.624 31.823 -0.036 0.000 0.988 224 V HN 0.783 nan 8.190 nan 0.000 0.466 225 D N 3.076 123.461 120.400 -0.024 0.000 2.414 225 D HA 0.044 4.684 4.640 -0.001 0.000 0.251 225 D C 0.698 176.988 176.300 -0.016 0.000 1.252 225 D CA -0.608 53.381 54.000 -0.018 0.000 0.999 225 D CB 0.532 41.321 40.800 -0.017 0.000 1.093 225 D HN 0.356 nan 8.370 nan 0.000 0.515 226 D N -1.376 119.017 120.400 -0.012 0.000 2.309 226 D HA -0.123 4.517 4.640 -0.001 0.000 0.212 226 D C 1.486 177.779 176.300 -0.012 0.000 0.968 226 D CA 1.356 55.349 54.000 -0.011 0.000 0.882 226 D CB -0.258 40.538 40.800 -0.008 0.000 0.918 226 D HN 0.451 nan 8.370 nan 0.000 0.503 227 S N -1.384 114.308 115.700 -0.014 0.000 2.556 227 S HA 0.320 4.789 4.470 -0.001 0.000 0.216 227 S C 1.636 176.225 174.600 -0.019 0.000 0.970 227 S CA 0.554 58.745 58.200 -0.015 0.000 0.912 227 S CB 0.598 63.790 63.200 -0.014 0.000 0.790 227 S HN 0.246 nan 8.310 nan 0.000 0.504 228 G N 0.813 109.599 108.800 -0.023 0.000 2.157 228 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.248 228 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.248 228 G C -0.082 174.796 174.900 -0.037 0.000 0.979 228 G CA 0.133 45.215 45.100 -0.030 0.000 0.650 228 G HN 0.586 nan 8.290 nan 0.000 0.529 229 K N 0.067 120.447 120.400 -0.033 0.000 2.118 229 K HA 0.639 4.959 4.320 -0.001 0.000 0.267 229 K C 0.475 177.049 176.600 -0.044 0.000 0.991 229 K CA -0.536 55.728 56.287 -0.038 0.000 0.916 229 K CB 0.789 33.272 32.500 -0.028 0.000 1.041 229 K HN 0.187 nan 8.250 nan 0.000 0.455 230 R N 1.305 121.771 120.500 -0.056 0.000 2.494 230 R HA 0.372 4.712 4.340 -0.001 0.000 0.305 230 R C -1.185 175.085 176.300 -0.049 0.000 0.959 230 R CA -0.714 55.350 56.100 -0.061 0.000 0.864 230 R CB 1.718 31.963 30.300 -0.091 0.000 1.159 230 R HN 0.237 nan 8.270 nan 0.000 0.446 231 V N 5.026 124.918 119.914 -0.037 0.000 2.357 231 V HA 0.208 4.328 4.120 -0.001 0.000 0.284 231 V C -0.425 175.654 176.094 -0.025 0.000 1.018 231 V CA -0.759 61.525 62.300 -0.027 0.000 0.841 231 V CB 1.563 33.374 31.823 -0.020 0.000 0.991 231 V HN 0.525 nan 8.190 nan 0.000 0.437 232 L N 6.536 127.747 121.223 -0.020 0.000 2.384 232 L HA 0.281 4.621 4.340 -0.001 0.000 0.258 232 L C 0.773 177.638 176.870 -0.009 0.000 1.266 232 L CA 0.412 55.243 54.840 -0.015 0.000 1.162 232 L CB -0.614 41.442 42.059 -0.005 0.000 1.375 232 L HN 0.518 nan 8.230 nan 0.000 0.420 233 K N 3.062 123.455 120.400 -0.012 0.000 2.326 233 K HA 0.114 4.434 4.320 -0.001 0.000 0.275 233 K C -1.274 175.321 176.600 -0.007 0.000 1.018 233 K CA -1.396 54.885 56.287 -0.009 0.000 0.962 233 K CB 0.587 33.081 32.500 -0.011 0.000 0.953 233 K HN 0.110 nan 8.250 nan 0.000 0.475 234 P HA -0.270 nan 4.420 nan 0.000 0.217 234 P C 0.742 178.039 177.300 -0.006 0.000 1.151 234 P CA 1.411 64.508 63.100 -0.005 0.000 0.849 234 P CB 0.165 31.862 31.700 -0.005 0.000 0.787 235 E N -0.253 119.943 120.200 -0.007 0.000 2.204 235 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 235 E C 2.062 178.657 176.600 -0.009 0.000 0.990 235 E CA 0.944 57.339 56.400 -0.008 0.000 0.821 235 E CB -1.268 28.427 29.700 -0.008 0.000 0.750 235 E HN 0.329 nan 8.360 nan 0.000 0.477 236 L N 0.557 121.774 121.223 -0.010 0.000 2.191 236 L HA -0.093 4.246 4.340 -0.001 0.000 0.212 236 L C 2.664 179.529 176.870 -0.009 0.000 1.103 236 L CA 0.560 55.393 54.840 -0.011 0.000 0.769 236 L CB -0.345 41.706 42.059 -0.013 0.000 0.908 236 L HN 0.153 nan 8.230 nan 0.000 0.438 237 L N -0.147 121.072 121.223 -0.006 0.000 1.976 237 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 237 L C 2.672 179.539 176.870 -0.006 0.000 1.071 237 L CA 2.282 57.120 54.840 -0.005 0.000 0.746 237 L CB -0.544 41.513 42.059 -0.004 0.000 0.890 237 L HN 0.416 nan 8.230 nan 0.000 0.432 238 T N -3.079 111.471 114.554 -0.006 0.000 2.897 238 T HA -0.274 4.076 4.350 -0.001 0.000 0.271 238 T C 1.411 176.107 174.700 -0.007 0.000 1.084 238 T CA 1.251 63.347 62.100 -0.006 0.000 1.123 238 T CB -0.421 68.444 68.868 -0.006 0.000 0.865 238 T HN 0.360 nan 8.240 nan 0.000 0.496 239 E N 0.589 120.784 120.200 -0.008 0.000 2.505 239 E HA 0.210 4.559 4.350 -0.001 0.000 0.197 239 E C -0.052 176.542 176.600 -0.010 0.000 1.111 239 E CA 0.026 56.420 56.400 -0.010 0.000 0.887 239 E CB -0.293 29.400 29.700 -0.012 0.000 0.913 239 E HN 0.684 nan 8.360 nan 0.000 0.517 247 R N 0.430 120.804 120.500 -0.211 0.000 2.236 247 R HA 0.090 4.429 4.340 -0.001 0.000 0.208 247 R C 0.001 175.989 176.300 -0.518 0.000 1.036 247 R CA 1.352 57.196 56.100 -0.427 0.000 1.001 247 R CB -0.098 29.823 30.300 -0.632 0.000 0.896 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 F N 0.912 120.824 119.950 -0.064 0.000 2.765 248 F HA 0.174 4.701 4.527 -0.001 0.000 0.302 248 F C 0.100 175.854 175.800 -0.076 0.000 1.111 248 F CA -0.494 57.467 58.000 -0.065 0.000 1.359 248 F CB 0.016 38.992 39.000 -0.041 0.000 1.097 248 F HN -0.165 nan 8.300 nan 0.000 0.577 249 D N 0.902 121.311 120.400 0.016 0.000 2.472 249 D HA -0.048 4.592 4.640 -0.001 0.000 0.237 249 D C 0.265 176.514 176.300 -0.085 0.000 1.141 249 D CA 0.237 54.221 54.000 -0.027 0.000 0.875 249 D CB 0.295 41.062 40.800 -0.054 0.000 1.192 249 D HN -0.031 nan 8.370 nan 0.000 0.450 250 N N 1.586 120.253 118.700 -0.055 0.000 2.345 250 N HA -0.048 4.691 4.740 -0.001 0.000 0.243 250 N C -0.062 175.357 175.510 -0.151 0.000 1.246 250 N CA 0.361 53.367 53.050 -0.074 0.000 0.863 250 N CB 0.399 38.876 38.487 -0.017 0.000 1.096 250 N HN 0.220 nan 8.380 nan 0.000 0.446 251 K N 1.124 121.398 120.400 -0.210 0.000 2.248 251 K HA 0.421 4.740 4.320 -0.001 0.000 0.281 251 K C 0.587 177.144 176.600 -0.072 0.000 1.054 251 K CA -0.609 55.451 56.287 -0.378 0.000 0.903 251 K CB 1.048 33.066 32.500 -0.804 0.000 1.077 251 K HN 0.549 nan 8.250 nan 0.000 0.474 252 G N 1.639 110.425 108.800 -0.022 0.000 2.828 252 G HA2 0.043 4.002 3.960 -0.001 0.000 0.244 252 G HA3 0.043 4.002 3.960 -0.001 0.000 0.244 252 G C 0.222 175.255 174.900 0.220 0.000 1.365 252 G CA -0.419 44.754 45.100 0.121 0.000 1.041 252 G HN 0.437 nan 8.290 nan 0.000 0.560 253 D N -0.136 120.374 120.400 0.183 0.000 2.116 253 D HA -0.125 4.515 4.640 -0.001 0.000 0.193 253 D C 2.645 179.019 176.300 0.123 0.000 0.998 253 D CA 1.020 55.125 54.000 0.176 0.000 0.836 253 D CB -0.018 40.842 40.800 0.100 0.000 0.951 253 D HN 0.374 nan 8.370 nan 0.000 0.449 254 R N -0.087 120.454 120.500 0.069 0.000 2.083 254 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 254 R C 2.434 178.723 176.300 -0.019 0.000 1.137 254 R CA 0.898 57.011 56.100 0.021 0.000 0.951 254 R CB -1.043 29.271 30.300 0.023 0.000 0.851 254 R HN 0.256 nan 8.270 nan 0.000 0.434 255 F N 1.637 121.480 119.950 -0.178 0.000 2.065 255 F HA -0.282 4.244 4.527 -0.001 0.000 0.298 255 F C 1.986 177.601 175.800 -0.308 0.000 1.112 255 F CA 1.465 59.270 58.000 -0.325 0.000 1.212 255 F CB -0.447 38.233 39.000 -0.534 0.000 0.975 255 F HN -0.122 nan 8.300 nan 0.000 0.476 256 Y N 0.808 121.079 120.300 -0.047 0.000 2.274 256 Y HA -0.202 4.347 4.550 -0.001 0.000 0.290 256 Y C 2.389 178.174 175.900 -0.191 0.000 1.145 256 Y CA 1.489 59.517 58.100 -0.120 0.000 1.203 256 Y CB -1.058 37.438 38.460 0.060 0.000 0.984 256 Y HN 0.133 nan 8.280 nan 0.000 0.533 257 D N -0.218 120.155 120.400 -0.044 0.000 2.178 257 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 257 D C 2.228 178.347 176.300 -0.302 0.000 0.974 257 D CA 0.930 54.842 54.000 -0.147 0.000 0.841 257 D CB -0.328 40.401 40.800 -0.119 0.000 0.953 257 D HN 0.318 nan 8.370 nan 0.000 0.478 258 L N 0.562 121.589 121.223 -0.327 0.000 2.056 258 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 258 L C 2.339 179.011 176.870 -0.329 0.000 1.078 258 L CA 0.574 55.205 54.840 -0.348 0.000 0.749 258 L CB -0.220 41.695 42.059 -0.241 0.000 0.901 258 L HN 0.036 nan 8.230 nan 0.000 0.433 259 I N -0.615 119.730 120.570 -0.375 0.000 2.252 259 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 259 I C 2.843 178.916 176.117 -0.072 0.000 1.102 259 I CA 1.530 62.707 61.300 -0.204 0.000 1.385 259 I CB -1.334 36.559 38.000 -0.178 0.000 1.064 259 I HN 0.271 nan 8.210 nan 0.000 0.414 260 S N 1.311 116.952 115.700 -0.099 0.000 2.359 260 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 260 S C 2.312 176.819 174.600 -0.155 0.000 1.035 260 S CA 1.802 59.950 58.200 -0.086 0.000 1.018 260 S CB -0.280 62.860 63.200 -0.099 0.000 0.876 260 S HN 0.459 nan 8.310 nan 0.000 0.448 261 A N 1.744 124.360 122.820 -0.340 0.000 1.892 261 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 261 A C 2.248 179.675 177.584 -0.262 0.000 1.188 261 A CA 1.902 53.601 52.037 -0.563 0.000 0.631 261 A CB -1.108 16.979 19.000 -1.521 0.000 0.822 261 A HN 0.654 nan 8.150 nan 0.000 0.447 262 L N -0.555 120.608 121.223 -0.099 0.000 1.994 262 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 262 L C 2.301 179.267 176.870 0.160 0.000 1.071 262 L CA 2.930 57.860 54.840 0.150 0.000 0.745 262 L CB -1.326 40.827 42.059 0.157 0.000 0.892 262 L HN 0.641 nan 8.230 nan 0.000 0.431 263 H N -0.676 118.396 119.070 0.004 0.000 2.352 263 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 263 H C 2.112 177.439 175.328 -0.001 0.000 1.097 263 H CA 1.727 57.776 56.048 0.002 0.000 1.311 263 H CB 0.210 29.966 29.762 -0.011 0.000 1.377 263 H HN 0.355 nan 8.280 nan 0.000 0.504 264 K N -0.089 120.375 120.400 0.106 0.000 2.148 264 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 264 K C 2.404 179.055 176.600 0.084 0.000 1.050 264 K CA 1.263 57.565 56.287 0.025 0.000 0.942 264 K CB 0.202 32.672 32.500 -0.049 0.000 0.724 264 K HN 0.186 nan 8.250 nan 0.000 0.446 265 S N 0.575 116.356 115.700 0.135 0.000 2.368 265 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 265 S C 2.104 176.785 174.600 0.134 0.000 1.029 265 S CA 1.066 59.370 58.200 0.173 0.000 0.988 265 S CB -0.210 63.168 63.200 0.297 0.000 0.838 265 S HN 0.016 nan 8.310 nan 0.000 0.462 266 V N 2.220 122.216 119.914 0.136 0.000 2.295 266 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 266 V C 2.532 178.680 176.094 0.090 0.000 1.049 266 V CA 2.045 64.404 62.300 0.098 0.000 1.024 266 V CB -0.658 31.206 31.823 0.069 0.000 0.648 266 V HN 0.395 nan 8.190 nan 0.000 0.447 267 R N 0.780 121.357 120.500 0.128 0.000 2.127 267 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 267 R C 1.914 178.246 176.300 0.052 0.000 1.134 267 R CA 1.718 57.873 56.100 0.093 0.000 0.975 267 R CB -0.598 29.753 30.300 0.084 0.000 0.865 267 R HN 0.532 nan 8.270 nan 0.000 0.447 268 G N -1.053 107.780 108.800 0.055 0.000 3.262 268 G HA2 0.021 3.981 3.960 -0.001 0.000 0.228 268 G HA3 0.021 3.981 3.960 -0.001 0.000 0.228 268 G C -0.141 174.783 174.900 0.040 0.000 1.197 268 G CA 0.274 45.400 45.100 0.043 0.000 0.819 268 G HN 0.266 nan 8.290 nan 0.000 0.531 269 S N -1.401 114.321 115.700 0.037 0.000 3.631 269 S HA -0.161 4.308 4.470 -0.001 0.000 0.366 269 S C 0.616 175.233 174.600 0.028 0.000 0.993 269 S CA 0.501 58.714 58.200 0.023 0.000 1.167 269 S CB -1.571 61.633 63.200 0.007 0.000 0.909 269 S HN 1.442 nan 8.310 nan 0.000 0.478 270 A N 0.737 123.586 122.820 0.049 0.000 2.664 270 A HA 0.675 4.995 4.320 -0.001 0.000 0.338 270 A C -1.006 176.616 177.584 0.064 0.000 1.280 270 A CA -1.517 50.553 52.037 0.055 0.000 0.809 270 A CB 0.734 19.780 19.000 0.077 0.000 1.114 270 A HN 0.231 nan 8.150 nan 0.000 0.479 271 P HA -0.140 nan 4.420 nan 0.000 0.218 271 P C 0.568 177.900 177.300 0.054 0.000 1.149 271 P CA 1.137 64.264 63.100 0.045 0.000 0.817 271 P CB 0.351 32.066 31.700 0.026 0.000 0.785 272 D N 0.178 120.601 120.400 0.038 0.000 2.103 272 D HA -0.064 4.575 4.640 -0.001 0.000 0.199 272 D C 2.082 178.398 176.300 0.026 0.000 0.978 272 D CA 1.367 55.380 54.000 0.023 0.000 0.829 272 D CB -0.453 40.343 40.800 -0.007 0.000 0.981 272 D HN 0.076 nan 8.370 nan 0.000 0.464 273 A N 1.603 124.444 122.820 0.035 0.000 1.933 273 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 273 A C 2.366 180.028 177.584 0.129 0.000 1.175 273 A CA 2.043 54.102 52.037 0.036 0.000 0.628 273 A CB -0.622 18.464 19.000 0.143 0.000 0.814 273 A HN 0.243 nan 8.150 nan 0.000 0.444 274 A N -0.256 122.677 122.820 0.188 0.000 1.902 274 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 274 A C 2.153 179.857 177.584 0.200 0.000 1.181 274 A CA 1.525 53.700 52.037 0.231 0.000 0.623 274 A CB -0.585 18.508 19.000 0.156 0.000 0.818 274 A HN 0.477 nan 8.150 nan 0.000 0.443 275 L N -2.145 119.166 121.223 0.146 0.000 2.141 275 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 275 L C 2.549 179.497 176.870 0.131 0.000 1.094 275 L CA 1.529 56.470 54.840 0.169 0.000 0.763 275 L CB -0.583 41.550 42.059 0.122 0.000 0.908 275 L HN 0.602 nan 8.230 nan 0.000 0.437 276 Y N -0.120 120.119 120.300 -0.102 0.000 2.097 276 Y HA -0.285 4.265 4.550 -0.001 0.000 0.282 276 Y C 2.192 177.945 175.900 -0.245 0.000 1.152 276 Y CA 1.493 59.428 58.100 -0.276 0.000 1.136 276 Y CB -0.633 37.515 38.460 -0.521 0.000 0.975 276 Y HN 0.054 nan 8.280 nan 0.000 0.498 277 W N -1.442 119.817 121.300 -0.069 0.000 2.358 277 W HA -0.250 4.410 4.660 -0.001 0.000 0.303 277 W C 2.422 178.879 176.519 -0.103 0.000 1.208 277 W CA 1.227 58.477 57.345 -0.158 0.000 1.274 277 W CB -1.064 28.396 29.460 0.001 0.000 1.138 277 W HN 0.177 nan 8.180 nan 0.000 0.515 278 Y N 1.519 121.868 120.300 0.082 0.000 2.114 278 Y HA -0.306 4.243 4.550 -0.001 0.000 0.282 278 Y C 2.333 178.203 175.900 -0.051 0.000 1.165 278 Y CA 1.960 60.070 58.100 0.017 0.000 1.148 278 Y CB -1.119 37.357 38.460 0.026 0.000 0.972 278 Y HN -0.075 nan 8.280 nan 0.000 0.504 279 A N 0.664 123.356 122.820 -0.214 0.000 1.940 279 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 279 A C 2.316 179.712 177.584 -0.312 0.000 1.176 279 A CA 1.638 53.482 52.037 -0.321 0.000 0.631 279 A CB -0.513 18.363 19.000 -0.205 0.000 0.814 279 A HN 0.406 nan 8.150 nan 0.000 0.446 280 R N -0.480 119.813 120.500 -0.345 0.000 2.096 280 R HA -0.025 4.315 4.340 -0.001 0.000 0.235 280 R C 1.955 178.164 176.300 -0.151 0.000 1.127 280 R CA 1.388 57.327 56.100 -0.269 0.000 0.968 280 R CB -0.762 29.369 30.300 -0.283 0.000 0.861 280 R HN 0.657 nan 8.270 nan 0.000 0.440 281 I N 0.335 120.825 120.570 -0.134 0.000 2.286 281 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 281 I C 2.304 178.345 176.117 -0.126 0.000 1.104 281 I CA 1.035 62.274 61.300 -0.101 0.000 1.397 281 I CB -0.196 37.765 38.000 -0.066 0.000 1.072 281 I HN 0.019 nan 8.210 nan 0.000 0.417 282 I N 0.566 120.993 120.570 -0.239 0.000 2.179 282 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 282 I C 2.673 178.695 176.117 -0.160 0.000 1.088 282 I CA 2.027 63.185 61.300 -0.237 0.000 1.357 282 I CB -0.534 37.242 38.000 -0.373 0.000 1.051 282 I HN 0.388 nan 8.210 nan 0.000 0.409 283 T N -1.350 113.108 114.554 -0.160 0.000 3.035 283 T HA 0.078 4.428 4.350 -0.001 0.000 0.268 283 T C 1.560 176.211 174.700 -0.083 0.000 1.109 283 T CA 0.702 62.735 62.100 -0.112 0.000 1.119 283 T CB -0.139 68.664 68.868 -0.107 0.000 0.900 283 T HN 0.304 nan 8.240 nan 0.000 0.503 284 A N 0.539 123.312 122.820 -0.079 0.000 2.278 284 A HA 0.630 4.950 4.320 -0.001 0.000 0.212 284 A C 1.914 179.460 177.584 -0.063 0.000 1.213 284 A CA 0.334 52.339 52.037 -0.054 0.000 0.840 284 A CB -1.099 17.883 19.000 -0.030 0.000 0.866 284 A HN 1.292 nan 8.150 nan 0.000 0.489 285 G N -1.579 107.171 108.800 -0.083 0.000 2.157 285 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.248 285 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.248 285 G C 0.724 175.547 174.900 -0.129 0.000 0.979 285 G CA 0.205 45.239 45.100 -0.111 0.000 0.650 285 G HN 1.411 nan 8.290 nan 0.000 0.529 286 G N -0.253 108.505 108.800 -0.070 0.000 2.544 286 G HA2 0.411 4.371 3.960 -0.001 0.000 0.242 286 G HA3 0.411 4.371 3.960 -0.001 0.000 0.242 286 G C -0.128 174.737 174.900 -0.059 0.000 1.247 286 G CA 0.504 45.588 45.100 -0.027 0.000 0.840 286 G HN 0.345 nan 8.290 nan 0.000 0.578 287 D N 1.711 122.074 120.400 -0.063 0.000 2.339 287 D HA 0.209 4.848 4.640 -0.001 0.000 0.256 287 D C -1.274 175.000 176.300 -0.044 0.000 1.214 287 D CA -2.141 51.822 54.000 -0.061 0.000 0.877 287 D CB 1.618 42.384 40.800 -0.057 0.000 1.111 287 D HN -0.021 nan 8.370 nan 0.000 0.478 288 P HA -0.050 nan 4.420 nan 0.000 0.223 288 P C 1.734 178.766 177.300 -0.447 0.000 1.151 288 P CA 0.407 63.370 63.100 -0.228 0.000 0.787 288 P CB 0.348 31.849 31.700 -0.331 0.000 0.788 289 L N -2.176 118.691 121.223 -0.593 0.000 2.141 289 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 289 L C 2.397 179.111 176.870 -0.259 0.000 1.094 289 L CA 1.592 56.053 54.840 -0.631 0.000 0.763 289 L CB -0.726 40.986 42.059 -0.578 0.000 0.908 289 L HN 0.008 nan 8.230 nan 0.000 0.437 290 Y N 0.159 120.364 120.300 -0.158 0.000 2.128 290 Y HA -0.304 4.245 4.550 -0.001 0.000 0.284 290 Y C 2.462 178.370 175.900 0.013 0.000 1.154 290 Y CA 1.935 60.036 58.100 0.002 0.000 1.149 290 Y CB -0.118 38.408 38.460 0.110 0.000 0.976 290 Y HN -0.137 nan 8.280 nan 0.000 0.505 291 V N 0.211 120.253 119.914 0.214 0.000 2.343 291 V HA -0.357 3.763 4.120 -0.001 0.000 0.247 291 V C 2.612 178.697 176.094 -0.015 0.000 1.051 291 V CA 1.673 64.044 62.300 0.119 0.000 1.036 291 V CB -1.525 30.385 31.823 0.144 0.000 0.654 291 V HN 0.592 nan 8.190 nan 0.000 0.451 292 A N -0.047 122.723 122.820 -0.083 0.000 1.883 292 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 292 A C 2.367 180.051 177.584 0.167 0.000 1.186 292 A CA 2.046 54.077 52.037 -0.010 0.000 0.624 292 A CB -0.568 18.348 19.000 -0.139 0.000 0.822 292 A HN 0.492 nan 8.150 nan 0.000 0.444 293 R N -0.943 119.669 120.500 0.188 0.000 2.112 293 R HA -0.186 4.153 4.340 -0.001 0.000 0.242 293 R C 2.343 178.649 176.300 0.011 0.000 1.137 293 R CA 1.748 57.953 56.100 0.175 0.000 0.944 293 R CB -0.377 29.951 30.300 0.046 0.000 0.857 293 R HN 0.379 nan 8.270 nan 0.000 0.435 294 R N 0.230 120.695 120.500 -0.059 0.000 2.127 294 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 294 R C 2.264 178.488 176.300 -0.128 0.000 1.134 294 R CA 1.116 57.157 56.100 -0.098 0.000 0.975 294 R CB -1.328 28.930 30.300 -0.071 0.000 0.865 294 R HN 0.365 nan 8.270 nan 0.000 0.447 295 C N 0.686 119.943 119.300 -0.072 0.000 2.435 295 C HA 0.043 4.502 4.460 -0.001 0.000 0.279 295 C C 2.787 177.750 174.990 -0.046 0.000 1.321 295 C CA 0.265 59.241 59.018 -0.069 0.000 1.752 295 C CB -1.008 26.704 27.740 -0.046 0.000 1.959 295 C HN 0.362 nan 8.230 nan 0.000 0.500 296 L N 0.918 122.128 121.223 -0.021 0.000 2.109 296 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 296 L C 2.883 179.725 176.870 -0.047 0.000 1.086 296 L CA 1.368 56.184 54.840 -0.039 0.000 0.760 296 L CB -0.805 41.216 42.059 -0.063 0.000 0.910 296 L HN 0.286 nan 8.230 nan 0.000 0.437 297 A N 0.720 123.508 122.820 -0.054 0.000 1.858 297 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 297 A C 2.211 179.759 177.584 -0.060 0.000 1.190 297 A CA 1.521 53.534 52.037 -0.041 0.000 0.617 297 A CB -0.706 18.276 19.000 -0.029 0.000 0.827 297 A HN 0.313 nan 8.150 nan 0.000 0.443 298 I N 0.029 120.511 120.570 -0.148 0.000 2.335 298 I HA -0.307 3.863 4.170 -0.001 0.000 0.251 298 I C 2.874 178.966 176.117 -0.041 0.000 1.129 298 I CA 1.020 62.234 61.300 -0.145 0.000 1.402 298 I CB -0.237 37.620 38.000 -0.238 0.000 1.069 298 I HN 0.361 nan 8.210 nan 0.000 0.424 299 A N 0.350 123.153 122.820 -0.028 0.000 1.933 299 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 299 A C 2.460 180.056 177.584 0.021 0.000 1.175 299 A CA 2.199 54.241 52.037 0.009 0.000 0.628 299 A CB -0.637 18.364 19.000 0.002 0.000 0.814 299 A HN 0.529 nan 8.150 nan 0.000 0.444 300 S N -0.995 114.715 115.700 0.016 0.000 2.486 300 S HA -0.001 4.469 4.470 -0.001 0.000 0.220 300 S C 1.701 176.350 174.600 0.082 0.000 1.011 300 S CA 0.829 59.052 58.200 0.038 0.000 0.921 300 S CB -0.044 63.168 63.200 0.021 0.000 0.785 300 S HN 0.742 nan 8.310 nan 0.000 0.517 301 E N 0.963 121.193 120.200 0.050 0.000 2.127 301 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 301 E C 0.869 177.445 176.600 -0.040 0.000 0.964 301 E CA 0.911 57.309 56.400 -0.003 0.000 0.832 301 E CB 0.084 29.711 29.700 -0.123 0.000 0.790 301 E HN 0.417 nan 8.360 nan 0.000 0.465 302 D N -0.199 120.200 120.400 -0.001 0.000 2.423 302 D HA 0.061 4.700 4.640 -0.001 0.000 0.208 302 D C 1.583 177.910 176.300 0.045 0.000 1.068 302 D CA 0.330 54.340 54.000 0.018 0.000 0.860 302 D CB 1.510 42.337 40.800 0.046 0.000 0.992 302 D HN 0.124 nan 8.370 nan 0.000 0.504 303 V N -0.070 119.877 119.914 0.054 0.000 2.911 303 V HA 0.267 4.386 4.120 -0.001 0.000 0.237 303 V C 1.621 177.764 176.094 0.082 0.000 1.156 303 V CA 0.743 63.081 62.300 0.063 0.000 1.180 303 V CB 0.039 31.902 31.823 0.066 0.000 0.932 303 V HN 0.282 nan 8.190 nan 0.000 0.483 304 G N 1.579 110.428 108.800 0.082 0.000 2.594 304 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.297 304 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.297 304 G C 0.429 175.379 174.900 0.084 0.000 1.273 304 G CA 0.697 45.852 45.100 0.092 0.000 0.974 304 G HN 0.413 nan 8.290 nan 0.000 0.552 305 N N 1.540 120.304 118.700 0.106 0.000 2.449 305 N HA 0.268 5.008 4.740 -0.001 0.000 0.191 305 N C 2.092 177.666 175.510 0.106 0.000 1.161 305 N CA 1.268 54.377 53.050 0.098 0.000 0.863 305 N CB -0.173 38.374 38.487 0.099 0.000 0.980 305 N HN 0.829 nan 8.380 nan 0.000 0.458 306 A N 0.040 122.922 122.820 0.104 0.000 2.015 306 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 306 A C 0.526 178.149 177.584 0.064 0.000 1.163 306 A CA 1.169 53.253 52.037 0.078 0.000 0.646 306 A CB 0.113 19.154 19.000 0.068 0.000 0.806 306 A HN 0.171 nan 8.150 nan 0.000 0.448 307 D N -2.708 117.735 120.400 0.072 0.000 2.445 307 D HA 0.282 4.922 4.640 -0.001 0.000 0.236 307 D C -2.605 173.747 176.300 0.086 0.000 1.315 307 D CA -1.289 52.761 54.000 0.083 0.000 0.924 307 D CB 0.973 41.831 40.800 0.096 0.000 1.447 307 D HN -0.075 nan 8.370 nan 0.000 0.532 308 P HA -0.009 nan 4.420 nan 0.000 0.230 308 P C 1.377 178.696 177.300 0.031 0.000 1.158 308 P CA 0.188 63.310 63.100 0.037 0.000 0.769 308 P CB 0.279 31.991 31.700 0.020 0.000 0.807 309 R N 0.168 120.699 120.500 0.052 0.000 2.237 309 R HA 0.047 4.386 4.340 -0.001 0.000 0.219 309 R C 1.847 178.144 176.300 -0.006 0.000 1.080 309 R CA 1.051 57.167 56.100 0.026 0.000 0.995 309 R CB -0.826 29.508 30.300 0.057 0.000 0.875 309 R HN 0.099 nan 8.270 nan 0.000 0.462 310 A N 0.567 123.439 122.820 0.086 0.000 1.978 310 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 310 A C 2.079 179.654 177.584 -0.015 0.000 1.170 310 A CA 1.493 53.591 52.037 0.102 0.000 0.636 310 A CB -0.341 18.785 19.000 0.211 0.000 0.810 310 A HN 0.284 nan 8.150 nan 0.000 0.448 311 M N -0.491 119.099 119.600 -0.016 0.000 2.175 311 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 311 M C 2.008 178.268 176.300 -0.067 0.000 1.063 311 M CA 1.851 57.126 55.300 -0.041 0.000 1.119 311 M CB -0.571 32.004 32.600 -0.041 0.000 1.377 311 M HN 0.483 nan 8.290 nan 0.000 0.415 312 Q N -1.137 118.618 119.800 -0.075 0.000 2.119 312 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 312 Q C 1.969 177.900 176.000 -0.115 0.000 0.972 312 Q CA 1.786 57.538 55.803 -0.085 0.000 0.847 312 Q CB -0.179 28.514 28.738 -0.075 0.000 0.903 312 Q HN 0.422 nan 8.270 nan 0.000 0.433 313 V N 0.545 120.342 119.914 -0.196 0.000 2.295 313 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 313 V C 2.177 178.188 176.094 -0.138 0.000 1.049 313 V CA 1.845 63.984 62.300 -0.269 0.000 1.024 313 V CB -0.943 30.499 31.823 -0.636 0.000 0.648 313 V HN 0.429 nan 8.190 nan 0.000 0.447 314 A N -0.025 122.739 122.820 -0.094 0.000 1.933 314 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 314 A C 2.136 179.738 177.584 0.029 0.000 1.175 314 A CA 1.594 53.619 52.037 -0.021 0.000 0.628 314 A CB -0.426 18.565 19.000 -0.015 0.000 0.814 314 A HN 0.429 nan 8.150 nan 0.000 0.444 315 I N -0.139 120.422 120.570 -0.015 0.000 2.252 315 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 315 I C 2.931 179.089 176.117 0.069 0.000 1.102 315 I CA 1.418 62.712 61.300 -0.010 0.000 1.385 315 I CB -1.607 36.349 38.000 -0.074 0.000 1.064 315 I HN 0.358 nan 8.210 nan 0.000 0.414 316 A N 1.102 123.938 122.820 0.025 0.000 1.933 316 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 316 A C 2.584 180.223 177.584 0.091 0.000 1.175 316 A CA 1.962 54.024 52.037 0.042 0.000 0.628 316 A CB -0.707 18.289 19.000 -0.007 0.000 0.814 316 A HN 0.419 nan 8.150 nan 0.000 0.444 317 A N -1.218 121.653 122.820 0.086 0.000 1.902 317 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 317 A C 2.056 179.759 177.584 0.198 0.000 1.181 317 A CA 1.467 53.568 52.037 0.107 0.000 0.623 317 A CB -0.823 18.210 19.000 0.054 0.000 0.818 317 A HN 0.860 nan 8.150 nan 0.000 0.443 318 W N 1.475 122.791 121.300 0.027 0.000 2.354 318 W HA -0.162 4.497 4.660 -0.001 0.000 0.315 318 W C 1.188 177.768 176.519 0.103 0.000 1.206 318 W CA 2.115 59.495 57.345 0.058 0.000 1.290 318 W CB -0.675 28.790 29.460 0.007 0.000 1.152 318 W HN 0.417 nan 8.180 nan 0.000 0.489 319 D N -0.177 120.478 120.400 0.425 0.000 2.123 319 D HA -0.199 4.441 4.640 -0.001 0.000 0.196 319 D C 2.332 178.742 176.300 0.183 0.000 0.992 319 D CA 1.880 56.052 54.000 0.286 0.000 0.833 319 D CB -1.064 39.832 40.800 0.160 0.000 0.954 319 D HN 0.176 nan 8.370 nan 0.000 0.455 320 C N -0.097 119.294 119.300 0.151 0.000 2.440 320 C HA -0.083 4.377 4.460 -0.001 0.000 0.278 320 C C 2.579 177.620 174.990 0.085 0.000 1.295 320 C CA 0.050 59.125 59.018 0.096 0.000 1.738 320 C CB -1.577 26.209 27.740 0.078 0.000 1.987 320 C HN 0.287 nan 8.230 nan 0.000 0.492 321 F N 1.666 121.609 119.950 -0.013 0.000 2.216 321 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 321 F C 2.313 178.069 175.800 -0.073 0.000 1.085 321 F CA 2.135 60.097 58.000 -0.063 0.000 1.326 321 F CB -0.491 38.431 39.000 -0.131 0.000 1.027 321 F HN 0.157 nan 8.300 nan 0.000 0.497 322 T N 0.129 114.712 114.554 0.048 0.000 2.867 322 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 322 T C 1.796 176.459 174.700 -0.063 0.000 1.057 322 T CA 1.294 63.402 62.100 0.013 0.000 1.136 322 T CB -0.156 68.796 68.868 0.141 0.000 0.874 322 T HN 0.259 nan 8.240 nan 0.000 0.466 323 R N -0.419 120.047 120.500 -0.057 0.000 2.362 323 R HA 0.439 4.779 4.340 -0.001 0.000 0.227 323 R C -0.007 176.238 176.300 -0.091 0.000 0.905 323 R CA -0.082 55.989 56.100 -0.049 0.000 1.067 323 R CB 0.777 31.072 30.300 -0.008 0.000 1.078 323 R HN 0.137 nan 8.270 nan 0.000 0.516 324 V N -1.361 118.455 119.914 -0.164 0.000 3.103 324 V HA 0.585 4.705 4.120 -0.001 0.000 0.311 324 V C -0.393 175.559 176.094 -0.237 0.000 1.322 324 V CA -0.976 61.230 62.300 -0.157 0.000 1.063 324 V CB 1.907 33.666 31.823 -0.105 0.000 1.090 324 V HN 0.207 nan 8.190 nan 0.000 0.462 325 G N 1.174 109.865 108.800 -0.182 0.000 2.594 325 G HA2 0.382 4.341 3.960 -0.001 0.000 0.243 325 G HA3 0.382 4.341 3.960 -0.001 0.000 0.243 325 G C -2.039 172.727 174.900 -0.223 0.000 1.229 325 G CA -0.377 44.609 45.100 -0.190 0.000 0.843 325 G HN 0.583 nan 8.290 nan 0.000 0.578 326 P HA -0.154 nan 4.420 nan 0.000 0.211 326 P C 2.272 179.565 177.300 -0.011 0.000 1.179 326 P CA 2.281 65.308 63.100 -0.122 0.000 0.910 326 P CB 0.038 31.705 31.700 -0.054 0.000 0.785 327 A N -0.275 122.531 122.820 -0.023 0.000 1.958 327 A HA -0.292 4.028 4.320 -0.001 0.000 0.221 327 A C 2.134 179.731 177.584 0.022 0.000 1.178 327 A CA 2.136 54.174 52.037 0.003 0.000 0.642 327 A CB -1.392 17.596 19.000 -0.021 0.000 0.816 327 A HN 0.253 nan 8.150 nan 0.000 0.453 328 E N -1.085 119.108 120.200 -0.011 0.000 2.046 328 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 328 E C 2.221 178.847 176.600 0.044 0.000 0.982 328 E CA 0.646 57.048 56.400 0.003 0.000 0.800 328 E CB -0.388 29.295 29.700 -0.029 0.000 0.756 328 E HN 0.593 nan 8.360 nan 0.000 0.449 329 G N 1.191 110.003 108.800 0.021 0.000 2.432 329 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 329 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 329 G C 1.244 176.393 174.900 0.416 0.000 1.135 329 G CA 0.628 45.838 45.100 0.183 0.000 0.767 329 G HN 0.197 nan 8.290 nan 0.000 0.550 330 E N -0.249 120.165 120.200 0.357 0.000 2.110 330 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 330 E C 2.501 179.278 176.600 0.296 0.000 0.988 330 E CA 0.633 57.240 56.400 0.346 0.000 0.804 330 E CB -0.094 29.740 29.700 0.223 0.000 0.745 330 E HN 0.372 nan 8.360 nan 0.000 0.458 331 R N 0.558 121.172 120.500 0.190 0.000 2.092 331 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 331 R C 2.271 178.639 176.300 0.113 0.000 1.119 331 R CA 1.093 57.281 56.100 0.146 0.000 0.970 331 R CB -0.138 30.217 30.300 0.091 0.000 0.864 331 R HN 0.133 nan 8.270 nan 0.000 0.440 332 A N 0.987 123.873 122.820 0.110 0.000 1.940 332 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 332 A C 2.092 179.705 177.584 0.049 0.000 1.176 332 A CA 1.367 53.450 52.037 0.078 0.000 0.631 332 A CB -0.477 18.577 19.000 0.090 0.000 0.814 332 A HN 0.347 nan 8.150 nan 0.000 0.446 333 I N -0.348 120.254 120.570 0.054 0.000 2.202 333 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 333 I C 2.982 178.978 176.117 -0.201 0.000 1.091 333 I CA 0.956 62.210 61.300 -0.077 0.000 1.368 333 I CB -0.368 37.568 38.000 -0.107 0.000 1.058 333 I HN 0.356 nan 8.210 nan 0.000 0.410 334 A N 0.087 122.832 122.820 -0.125 0.000 1.958 334 A HA -0.342 3.978 4.320 -0.001 0.000 0.221 334 A C 2.316 179.885 177.584 -0.024 0.000 1.178 334 A CA 2.279 54.272 52.037 -0.073 0.000 0.642 334 A CB -0.808 18.289 19.000 0.161 0.000 0.816 334 A HN 0.578 nan 8.150 nan 0.000 0.453 335 Q N -0.917 118.890 119.800 0.010 0.000 2.172 335 Q HA -0.034 4.306 4.340 -0.001 0.000 0.200 335 Q C 2.151 178.179 176.000 0.045 0.000 0.964 335 Q CA 1.255 57.080 55.803 0.038 0.000 0.855 335 Q CB -0.295 28.466 28.738 0.039 0.000 0.918 335 Q HN 0.624 nan 8.270 nan 0.000 0.444 336 A N 0.745 123.563 122.820 -0.003 0.000 1.898 336 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 336 A C 1.961 179.567 177.584 0.036 0.000 1.181 336 A CA 0.984 53.024 52.037 0.005 0.000 0.620 336 A CB -0.550 18.427 19.000 -0.038 0.000 0.819 336 A HN 0.451 nan 8.150 nan 0.000 0.442 337 I N -0.435 120.103 120.570 -0.053 0.000 2.163 337 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 337 I C 2.336 178.464 176.117 0.019 0.000 1.085 337 I CA 1.323 62.587 61.300 -0.059 0.000 1.347 337 I CB -0.259 37.634 38.000 -0.178 0.000 1.044 337 I HN 0.159 nan 8.210 nan 0.000 0.408 338 V N -0.160 119.777 119.914 0.039 0.000 2.427 338 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 338 V C 2.207 178.340 176.094 0.065 0.000 1.051 338 V CA 1.761 64.092 62.300 0.051 0.000 1.048 338 V CB -0.754 31.101 31.823 0.054 0.000 0.666 338 V HN 0.415 nan 8.190 nan 0.000 0.456 339 Y N 0.573 120.867 120.300 -0.010 0.000 2.128 339 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 339 Y C 2.219 178.116 175.900 -0.005 0.000 1.154 339 Y CA 1.840 59.937 58.100 -0.005 0.000 1.149 339 Y CB -0.174 38.281 38.460 -0.007 0.000 0.976 339 Y HN 0.142 nan 8.280 nan 0.000 0.505 340 L N -0.310 121.025 121.223 0.187 0.000 2.017 340 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 340 L C 2.853 179.722 176.870 -0.001 0.000 1.073 340 L CA 1.164 56.063 54.840 0.098 0.000 0.745 340 L CB -1.170 40.943 42.059 0.090 0.000 0.894 340 L HN 0.327 nan 8.230 nan 0.000 0.432 341 A N -0.649 122.176 122.820 0.008 0.000 1.927 341 A HA -0.283 4.037 4.320 -0.001 0.000 0.220 341 A C 2.316 179.878 177.584 -0.036 0.000 1.185 341 A CA 2.301 54.340 52.037 0.004 0.000 0.639 341 A CB -1.276 17.738 19.000 0.023 0.000 0.820 341 A HN 0.598 nan 8.150 nan 0.000 0.451 342 C N -1.032 118.216 119.300 -0.088 0.000 2.495 342 C HA 0.476 4.936 4.460 -0.001 0.000 0.275 342 C C 1.786 176.666 174.990 -0.183 0.000 1.392 342 C CA -0.676 58.265 59.018 -0.129 0.000 1.766 342 C CB -1.754 25.897 27.740 -0.148 0.000 1.933 342 C HN 0.683 nan 8.230 nan 0.000 0.519 343 A N 2.878 125.552 122.820 -0.243 0.000 2.520 343 A HA 0.368 4.688 4.320 -0.001 0.000 0.235 343 A C -1.910 175.615 177.584 -0.098 0.000 1.065 343 A CA -0.343 51.558 52.037 -0.227 0.000 0.764 343 A CB -0.372 18.534 19.000 -0.157 0.000 1.002 343 A HN 0.350 nan 8.150 nan 0.000 0.502 344 P HA 0.158 nan 4.420 nan 0.000 0.268 344 P C -0.826 176.475 177.300 0.002 0.000 1.208 344 P CA 0.047 63.134 63.100 -0.023 0.000 0.777 344 P CB 0.411 32.107 31.700 -0.007 0.000 0.875 345 K N 0.901 121.310 120.400 0.014 0.000 2.244 345 K HA 0.561 4.881 4.320 -0.001 0.000 0.260 345 K C -0.353 176.276 176.600 0.048 0.000 0.951 345 K CA -0.489 55.815 56.287 0.030 0.000 0.826 345 K CB 1.720 34.235 32.500 0.025 0.000 1.108 345 K HN 0.420 nan 8.250 nan 0.000 0.433 346 S N 2.073 117.813 115.700 0.068 0.000 2.689 346 S HA 0.163 4.633 4.470 -0.001 0.000 0.274 346 S C -0.199 174.476 174.600 0.126 0.000 1.176 346 S CA -0.777 57.481 58.200 0.097 0.000 1.014 346 S CB 0.294 63.562 63.200 0.114 0.000 1.071 346 S HN 0.600 nan 8.310 nan 0.000 0.478 347 N N 3.952 122.738 118.700 0.142 0.000 2.313 347 N HA 0.189 4.929 4.740 -0.001 0.000 0.207 347 N C 1.292 176.987 175.510 0.309 0.000 1.141 347 N CA 0.399 53.575 53.050 0.211 0.000 0.830 347 N CB 0.015 38.614 38.487 0.188 0.000 1.008 347 N HN 0.533 nan 8.380 nan 0.000 0.481 348 A N 0.303 123.289 122.820 0.277 0.000 1.933 348 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 348 A C 2.128 179.990 177.584 0.463 0.000 1.175 348 A CA 1.237 53.479 52.037 0.341 0.000 0.628 348 A CB -0.618 18.539 19.000 0.261 0.000 0.814 348 A HN 0.163 nan 8.150 nan 0.000 0.444 349 V N -1.470 118.685 119.914 0.402 0.000 2.453 349 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 349 V C 2.269 178.538 176.094 0.291 0.000 1.048 349 V CA 1.893 64.354 62.300 0.268 0.000 1.049 349 V CB -0.913 30.980 31.823 0.117 0.000 0.672 349 V HN 0.732 nan 8.190 nan 0.000 0.457 350 Y N 2.157 122.569 120.300 0.187 0.000 2.070 350 Y HA -0.331 4.218 4.550 -0.001 0.000 0.280 350 Y C 2.902 178.923 175.900 0.202 0.000 1.148 350 Y CA 2.691 60.906 58.100 0.191 0.000 1.125 350 Y CB -0.782 37.768 38.460 0.149 0.000 0.975 350 Y HN 0.416 nan 8.280 nan 0.000 0.492 351 T N -1.294 113.365 114.554 0.175 0.000 2.833 351 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 351 T C 2.044 176.803 174.700 0.098 0.000 1.054 351 T CA 1.220 63.349 62.100 0.048 0.000 1.135 351 T CB -1.050 67.927 68.868 0.182 0.000 0.869 351 T HN 0.426 nan 8.240 nan 0.000 0.466 352 A N 1.051 124.014 122.820 0.238 0.000 1.902 352 A HA 0.088 4.408 4.320 -0.001 0.000 0.217 352 A C 2.043 179.700 177.584 0.121 0.000 1.181 352 A CA 1.464 53.671 52.037 0.284 0.000 0.623 352 A CB -1.121 18.121 19.000 0.404 0.000 0.818 352 A HN 0.506 nan 8.150 nan 0.000 0.443 353 F N 0.555 120.459 119.950 -0.078 0.000 2.186 353 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 353 F C 2.093 177.767 175.800 -0.209 0.000 1.090 353 F CA 1.617 59.523 58.000 -0.156 0.000 1.307 353 F CB -0.274 38.663 39.000 -0.105 0.000 1.019 353 F HN 0.094 nan 8.300 nan 0.000 0.489 354 K N 0.099 120.294 120.400 -0.341 0.000 2.063 354 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 354 K C 2.245 178.660 176.600 -0.308 0.000 1.048 354 K CA 1.293 57.330 56.287 -0.417 0.000 0.928 354 K CB -0.514 31.757 32.500 -0.381 0.000 0.713 354 K HN 0.339 nan 8.250 nan 0.000 0.442 355 A N 1.163 123.865 122.820 -0.196 0.000 1.898 355 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 355 A C 2.333 179.699 177.584 -0.363 0.000 1.181 355 A CA 1.809 53.779 52.037 -0.113 0.000 0.620 355 A CB -0.619 18.476 19.000 0.159 0.000 0.819 355 A HN 0.365 nan 8.150 nan 0.000 0.442 356 A N -0.043 122.283 122.820 -0.823 0.000 1.873 356 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 356 A C 2.199 179.541 177.584 -0.403 0.000 1.193 356 A CA 1.697 53.156 52.037 -0.963 0.000 0.629 356 A CB -0.785 17.786 19.000 -0.715 0.000 0.826 356 A HN 0.482 nan 8.150 nan 0.000 0.447 357 L N -0.877 120.085 121.223 -0.434 0.000 2.012 357 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 357 L C 3.136 179.887 176.870 -0.197 0.000 1.073 357 L CA 1.234 55.868 54.840 -0.344 0.000 0.748 357 L CB -0.575 41.177 42.059 -0.512 0.000 0.891 357 L HN 0.476 nan 8.230 nan 0.000 0.431 358 A N -0.476 122.237 122.820 -0.177 0.000 1.908 358 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 358 A C 1.953 179.521 177.584 -0.026 0.000 1.181 358 A CA 2.220 54.204 52.037 -0.088 0.000 0.627 358 A CB -0.586 18.377 19.000 -0.061 0.000 0.818 358 A HN 0.370 nan 8.150 nan 0.000 0.445 359 D N -0.348 120.058 120.400 0.011 0.000 2.097 359 D HA -0.002 4.637 4.640 -0.001 0.000 0.197 359 D C 2.239 178.589 176.300 0.084 0.000 0.984 359 D CA 1.524 55.592 54.000 0.112 0.000 0.826 359 D CB -0.323 40.645 40.800 0.280 0.000 0.973 359 D HN 0.354 nan 8.370 nan 0.000 0.460 360 A N 0.171 123.017 122.820 0.044 0.000 1.978 360 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 360 A C 2.169 179.747 177.584 -0.009 0.000 1.170 360 A CA 1.421 53.475 52.037 0.028 0.000 0.636 360 A CB -0.336 18.666 19.000 0.004 0.000 0.810 360 A HN 0.143 nan 8.150 nan 0.000 0.448 361 R N -1.301 119.183 120.500 -0.026 0.000 2.189 361 R HA 0.082 4.421 4.340 -0.001 0.000 0.203 361 R C 1.601 177.883 176.300 -0.030 0.000 1.012 361 R CA 1.083 57.162 56.100 -0.035 0.000 1.015 361 R CB 0.029 30.301 30.300 -0.047 0.000 0.938 361 R HN 0.596 nan 8.270 nan 0.000 0.472 362 E N -0.465 119.725 120.200 -0.017 0.000 2.452 362 E HA 0.088 4.437 4.350 -0.001 0.000 0.197 362 E C -0.031 176.559 176.600 -0.016 0.000 1.022 362 E CA 0.097 56.490 56.400 -0.012 0.000 0.890 362 E CB 0.616 30.318 29.700 0.004 0.000 0.918 362 E HN 0.097 nan 8.360 nan 0.000 0.496 363 R N 1.063 121.548 120.500 -0.025 0.000 2.758 363 R HA 0.385 4.725 4.340 -0.001 0.000 0.265 363 R C -2.493 173.671 176.300 -0.226 0.000 1.016 363 R CA -2.096 53.962 56.100 -0.070 0.000 1.040 363 R CB 0.244 30.567 30.300 0.039 0.000 1.152 363 R HN -0.135 nan 8.270 nan 0.000 0.503 364 P HA -0.027 nan 4.420 nan 0.000 0.268 364 P C -0.801 176.103 177.300 -0.660 0.000 1.208 364 P CA 0.077 62.869 63.100 -0.513 0.000 0.777 364 P CB 0.390 31.721 31.700 -0.614 0.000 0.875 365 D N 1.765 121.961 120.400 -0.341 0.000 2.688 365 D HA 0.056 4.695 4.640 -0.001 0.000 0.228 365 D C 0.039 176.270 176.300 -0.115 0.000 1.116 365 D CA 0.095 53.985 54.000 -0.184 0.000 1.023 365 D CB -0.967 39.785 40.800 -0.080 0.000 1.100 365 D HN 0.251 nan 8.370 nan 0.000 0.487 366 Y N 0.719 121.046 120.300 0.044 0.000 2.903 366 Y HA -0.090 4.459 4.550 -0.001 0.000 0.338 366 Y C 1.383 177.309 175.900 0.043 0.000 1.265 366 Y CA 0.139 58.266 58.100 0.045 0.000 1.532 366 Y CB 0.207 38.704 38.460 0.063 0.000 1.293 366 Y HN 0.092 nan 8.280 nan 0.000 0.609 367 D N 0.851 121.378 120.400 0.211 0.000 2.362 367 D HA 0.150 4.789 4.640 -0.001 0.000 0.242 367 D C -0.556 175.816 176.300 0.120 0.000 1.132 367 D CA -0.296 53.779 54.000 0.126 0.000 0.907 367 D CB 0.892 41.748 40.800 0.094 0.000 1.195 367 D HN 0.206 nan 8.370 nan 0.000 0.429 368 V N 4.148 124.109 119.914 0.078 0.000 2.493 368 V HA 0.070 4.190 4.120 -0.001 0.000 0.292 368 V C -1.838 174.290 176.094 0.055 0.000 1.016 368 V CA -1.015 61.316 62.300 0.051 0.000 1.097 368 V CB 0.233 32.064 31.823 0.014 0.000 0.947 368 V HN 0.488 nan 8.190 nan 0.000 0.479 369 P HA 0.026 nan 4.420 nan 0.000 0.265 369 P C 1.182 178.537 177.300 0.091 0.000 1.187 369 P CA 0.062 63.243 63.100 0.134 0.000 0.766 369 P CB 0.495 32.329 31.700 0.223 0.000 0.820 370 V N 2.817 122.824 119.914 0.155 0.000 2.277 370 V HA -0.324 3.796 4.120 -0.001 0.000 0.255 370 V C 2.256 178.427 176.094 0.129 0.000 1.074 370 V CA 2.532 64.907 62.300 0.125 0.000 1.058 370 V CB -1.623 30.282 31.823 0.136 0.000 0.656 370 V HN 0.775 nan 8.190 nan 0.000 0.449 371 H N -0.444 118.654 119.070 0.046 0.000 2.524 371 H HA 0.037 4.592 4.556 -0.001 0.000 0.282 371 H C 1.663 177.046 175.328 0.093 0.000 1.016 371 H CA 1.167 57.256 56.048 0.068 0.000 1.270 371 H CB -0.254 29.519 29.762 0.019 0.000 1.394 371 H HN 0.459 nan 8.280 nan 0.000 0.568 372 L N 0.383 121.432 121.223 -0.290 0.000 2.693 372 L HA 0.261 4.601 4.340 -0.001 0.000 0.235 372 L C 0.859 177.636 176.870 -0.156 0.000 1.127 372 L CA -0.213 54.477 54.840 -0.251 0.000 0.914 372 L CB 0.217 42.101 42.059 -0.292 0.000 1.193 372 L HN -0.041 nan 8.230 nan 0.000 0.502 373 R N 0.502 120.944 120.500 -0.097 0.000 2.679 373 R HA 0.002 4.342 4.340 -0.001 0.000 0.269 373 R C 0.985 177.225 176.300 -0.100 0.000 1.076 373 R CA -0.121 55.937 56.100 -0.070 0.000 1.160 373 R CB 0.544 30.829 30.300 -0.026 0.000 1.054 373 R HN -0.057 nan 8.270 nan 0.000 0.507 374 N N 0.690 119.341 118.700 -0.080 0.000 2.058 374 N HA -0.126 4.614 4.740 -0.001 0.000 0.191 374 N C -0.590 174.872 175.510 -0.080 0.000 1.037 374 N CA 1.783 54.779 53.050 -0.089 0.000 0.848 374 N CB 0.227 38.677 38.487 -0.061 0.000 1.021 374 N HN 0.599 nan 8.380 nan 0.000 0.422 375 A N 0.076 122.866 122.820 -0.049 0.000 2.651 375 A HA 0.503 4.823 4.320 -0.001 0.000 0.290 375 A C -2.527 175.047 177.584 -0.016 0.000 1.185 375 A CA -1.076 50.941 52.037 -0.033 0.000 0.746 375 A CB 0.542 19.525 19.000 -0.028 0.000 1.213 375 A HN 0.174 nan 8.150 nan 0.000 0.429 376 P HA 0.399 nan 4.420 nan 0.000 0.272 376 P C 0.603 177.908 177.300 0.008 0.000 1.230 376 P CA 0.022 63.127 63.100 0.009 0.000 0.788 376 P CB 0.735 32.450 31.700 0.025 0.000 0.949 377 T N -1.382 113.179 114.554 0.011 0.000 2.874 377 T HA 0.478 4.828 4.350 -0.001 0.000 0.281 377 T C -0.041 174.666 174.700 0.011 0.000 0.994 377 T CA -0.819 61.286 62.100 0.009 0.000 1.015 377 T CB 0.370 69.243 68.868 0.009 0.000 1.028 377 T HN 0.619 nan 8.240 nan 0.000 0.523 389 Y N 1.736 122.068 120.300 0.054 0.000 2.881 389 Y HA 0.080 4.629 4.550 -0.001 0.000 0.335 389 Y C -0.062 175.876 175.900 0.064 0.000 1.263 389 Y CA 0.543 58.688 58.100 0.074 0.000 1.572 389 Y CB 0.431 38.933 38.460 0.070 0.000 1.237 389 Y HN 0.359 nan 8.280 nan 0.000 0.568 390 R N 6.448 126.550 120.500 -0.662 0.000 2.408 390 R HA 0.083 4.423 4.340 -0.001 0.000 0.308 390 R C -1.270 174.501 176.300 -0.881 0.000 1.210 390 R CA -0.575 55.172 56.100 -0.588 0.000 1.115 390 R CB -0.111 29.984 30.300 -0.342 0.000 1.127 390 R HN 0.589 nan 8.270 nan 0.000 0.523 391 Y N 2.203 122.002 120.300 -0.835 0.000 2.677 391 Y HA -0.011 4.539 4.550 -0.001 0.000 0.335 391 Y C 1.014 176.797 175.900 -0.196 0.000 1.162 391 Y CA -0.356 57.507 58.100 -0.395 0.000 1.483 391 Y CB 0.472 38.928 38.460 -0.008 0.000 1.209 391 Y HN 0.683 nan 8.280 nan 0.000 0.528 392 A N 5.569 128.142 122.820 -0.412 0.000 1.930 392 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 392 A C 1.970 179.289 177.584 -0.441 0.000 1.175 392 A CA 1.407 53.212 52.037 -0.386 0.000 0.627 392 A CB -0.731 18.078 19.000 -0.318 0.000 0.815 392 A HN 0.962 nan 8.150 nan 0.000 0.443 393 H N 0.005 118.752 119.070 -0.538 0.000 2.518 393 H HA -0.091 4.464 4.556 -0.000 0.000 0.292 393 H C 0.513 175.713 175.328 -0.213 0.000 1.068 393 H CA 1.442 57.267 56.048 -0.372 0.000 1.275 393 H CB -0.033 29.460 29.762 -0.449 0.000 1.375 393 H HN 0.435 nan 8.280 nan 0.000 0.563 394 D N 0.629 120.964 120.400 -0.108 0.000 2.339 394 D HA 0.028 4.667 4.640 -0.001 0.000 0.217 394 D C 0.662 176.959 176.300 -0.004 0.000 1.050 394 D CA 0.280 54.290 54.000 0.017 0.000 0.856 394 D CB 0.476 41.340 40.800 0.107 0.000 0.922 394 D HN 0.456 nan 8.370 nan 0.000 0.518 395 E N 0.334 120.511 120.200 -0.038 0.000 2.232 395 E HA 0.538 4.888 4.350 -0.001 0.000 0.265 395 E C -0.051 176.562 176.600 0.023 0.000 1.001 395 E CA -0.908 55.481 56.400 -0.018 0.000 0.870 395 E CB 1.410 31.081 29.700 -0.049 0.000 1.175 395 E HN -0.080 nan 8.360 nan 0.000 0.407 396 A N 2.372 125.215 122.820 0.038 0.000 2.584 396 A HA -0.098 4.221 4.320 -0.001 0.000 0.239 396 A C 0.609 178.263 177.584 0.117 0.000 1.043 396 A CA 0.252 52.331 52.037 0.071 0.000 0.756 396 A CB -0.439 18.603 19.000 0.070 0.000 0.963 396 A HN 0.793 nan 8.150 nan 0.000 0.511 397 N N 0.347 119.121 118.700 0.124 0.000 2.863 397 N HA -0.289 4.450 4.740 -0.001 0.000 0.245 397 N C 0.597 176.194 175.510 0.145 0.000 1.001 397 N CA 2.024 55.170 53.050 0.161 0.000 0.901 397 N CB -1.770 36.888 38.487 0.286 0.000 1.124 397 N HN 2.201 nan 8.380 nan 0.000 0.582 398 A N -1.156 121.720 122.820 0.092 0.000 2.872 398 A HA -0.274 4.046 4.320 -0.001 0.000 0.273 398 A C -0.181 177.449 177.584 0.076 0.000 1.442 398 A CA 1.581 53.633 52.037 0.025 0.000 0.801 398 A CB -2.364 16.658 19.000 0.036 0.000 1.031 398 A HN 0.677 nan 8.150 nan 0.000 0.582 399 Y N -1.332 118.947 120.300 -0.035 0.000 2.346 399 Y HA 0.505 5.055 4.550 -0.001 0.000 0.332 399 Y C 0.390 176.273 175.900 -0.028 0.000 0.985 399 Y CA -0.250 57.841 58.100 -0.015 0.000 1.112 399 Y CB 1.520 40.008 38.460 0.046 0.000 1.170 399 Y HN 0.787 nan 8.280 nan 0.000 0.447 400 A N 5.425 127.993 122.820 -0.421 0.000 3.056 400 A HA 0.571 4.891 4.320 -0.001 0.000 0.274 400 A C 0.437 177.734 177.584 -0.478 0.000 1.661 400 A CA 0.049 51.882 52.037 -0.339 0.000 1.363 400 A CB -1.177 17.670 19.000 -0.255 0.000 1.139 400 A HN 0.904 nan 8.150 nan 0.000 0.598 401 A N 0.589 123.197 122.820 -0.354 0.000 2.573 401 A HA 0.418 4.738 4.320 -0.001 0.000 0.250 401 A C 1.635 179.116 177.584 -0.172 0.000 1.049 401 A CA 0.974 52.897 52.037 -0.189 0.000 0.767 401 A CB -0.526 18.485 19.000 0.019 0.000 0.965 401 A HN 2.362 nan 8.150 nan 0.000 0.514 402 G N 1.464 110.175 108.800 -0.148 0.000 2.218 402 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 402 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 402 G C 0.176 174.961 174.900 -0.193 0.000 0.994 402 G CA 0.409 45.429 45.100 -0.134 0.000 0.637 402 G HN 1.077 nan 8.290 nan 0.000 0.505 403 E N 0.438 120.486 120.200 -0.254 0.000 2.390 403 E HA 0.567 4.917 4.350 -0.001 0.000 0.261 403 E C 0.075 176.490 176.600 -0.309 0.000 1.076 403 E CA -0.154 56.021 56.400 -0.376 0.000 0.905 403 E CB 1.271 30.685 29.700 -0.477 0.000 0.984 403 E HN 0.440 nan 8.360 nan 0.000 0.427 404 V N 4.852 124.527 119.914 -0.398 0.000 2.656 404 V HA 0.221 4.341 4.120 -0.001 0.000 0.307 404 V C -0.576 175.426 176.094 -0.154 0.000 1.051 404 V CA -0.497 61.732 62.300 -0.117 0.000 0.893 404 V CB 1.377 33.180 31.823 -0.034 0.000 0.999 404 V HN 0.781 nan 8.190 nan 0.000 0.426 405 Y N 1.947 122.332 120.300 0.142 0.000 2.481 405 Y HA 0.407 4.957 4.550 -0.000 0.000 0.247 405 Y C 0.575 176.440 175.900 -0.057 0.000 1.151 405 Y CA -0.421 57.691 58.100 0.021 0.000 1.238 405 Y CB 0.342 38.753 38.460 -0.080 0.000 1.179 405 Y HN 0.440 nan 8.280 nan 0.000 0.524 406 F N 1.803 121.891 119.950 0.229 0.000 2.378 406 F HA 0.333 4.860 4.527 -0.001 0.000 0.319 406 F C -1.774 174.132 175.800 0.177 0.000 1.155 406 F CA -2.608 55.494 58.000 0.169 0.000 1.157 406 F CB -0.052 39.011 39.000 0.104 0.000 1.252 406 F HN -0.186 nan 8.300 nan 0.000 0.550 407 P HA 0.002 nan 4.420 nan 0.000 0.269 407 P C -2.043 175.181 177.300 -0.127 0.000 1.217 407 P CA -0.905 62.228 63.100 0.056 0.000 0.783 407 P CB -0.016 31.600 31.700 -0.139 0.000 0.898 408 P HA -0.177 nan 4.420 nan 0.000 0.218 408 P C 0.940 177.962 177.300 -0.463 0.000 1.148 408 P CA 1.589 64.186 63.100 -0.838 0.000 0.822 408 P CB 0.005 31.084 31.700 -1.035 0.000 0.784 409 E N 0.151 120.067 120.200 -0.472 0.000 2.209 409 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 409 E C 1.574 177.989 176.600 -0.310 0.000 0.993 409 E CA 1.033 57.184 56.400 -0.415 0.000 0.819 409 E CB -0.650 28.658 29.700 -0.653 0.000 0.745 409 E HN 0.508 nan 8.360 nan 0.000 0.477 410 I N -5.025 115.364 120.570 -0.302 0.000 3.426 410 I HA 0.514 4.684 4.170 -0.001 0.000 0.329 410 I C 1.218 177.168 176.117 -0.277 0.000 1.553 410 I CA -0.352 60.807 61.300 -0.234 0.000 1.019 410 I CB 0.656 38.562 38.000 -0.157 0.000 1.376 410 I HN -0.111 nan 8.210 nan 0.000 0.525 411 A N 1.284 124.019 122.820 -0.142 0.000 1.948 411 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 411 A C 2.057 179.600 177.584 -0.069 0.000 1.177 411 A CA 1.783 53.827 52.037 0.012 0.000 0.636 411 A CB -0.419 18.630 19.000 0.081 0.000 0.815 411 A HN 0.729 nan 8.150 nan 0.000 0.449 412 Q N -0.158 119.543 119.800 -0.166 0.000 2.246 412 Q HA 0.093 4.433 4.340 -0.001 0.000 0.202 412 Q C -0.361 175.456 176.000 -0.306 0.000 0.883 412 Q CA -0.220 55.488 55.803 -0.158 0.000 0.952 412 Q CB 0.166 28.852 28.738 -0.086 0.000 1.078 412 Q HN 0.522 nan 8.270 nan 0.000 0.493 413 T N 1.752 115.922 114.554 -0.640 0.000 2.946 413 T HA 0.047 4.397 4.350 -0.001 0.000 0.312 413 T C 0.154 174.469 174.700 -0.640 0.000 1.066 413 T CA 0.467 62.072 62.100 -0.824 0.000 1.138 413 T CB 0.483 68.497 68.868 -1.424 0.000 1.014 413 T HN 0.088 nan 8.240 nan 0.000 0.544 414 R N 1.685 121.871 120.500 -0.522 0.000 2.533 414 R HA 0.254 4.593 4.340 -0.001 0.000 0.288 414 R C -0.866 175.242 176.300 -0.319 0.000 1.039 414 R CA -0.427 55.436 56.100 -0.395 0.000 0.909 414 R CB 1.491 31.624 30.300 -0.279 0.000 1.195 414 R HN 0.690 nan 8.270 nan 0.000 0.438 415 Y N 0.977 121.275 120.300 -0.004 0.000 2.589 415 Y HA 0.163 4.713 4.550 -0.001 0.000 0.271 415 Y C 0.194 176.154 175.900 0.100 0.000 1.107 415 Y CA -0.182 57.996 58.100 0.131 0.000 1.273 415 Y CB 0.283 38.859 38.460 0.194 0.000 1.266 415 Y HN 0.434 nan 8.280 nan 0.000 0.504 416 Y N 0.753 120.977 120.300 -0.127 0.000 2.369 416 Y HA 0.500 5.050 4.550 -0.001 0.000 0.337 416 Y C -1.777 173.934 175.900 -0.316 0.000 0.961 416 Y CA -2.364 55.690 58.100 -0.077 0.000 1.186 416 Y CB 0.043 38.516 38.460 0.023 0.000 1.139 416 Y HN -0.074 nan 8.280 nan 0.000 0.494 417 F N 8.210 127.975 119.950 -0.307 0.000 2.451 417 F HA 0.400 4.927 4.527 -0.001 0.000 0.367 417 F C -2.122 173.413 175.800 -0.441 0.000 1.100 417 F CA -2.333 55.487 58.000 -0.300 0.000 1.171 417 F CB 0.644 39.592 39.000 -0.088 0.000 1.405 417 F HN 0.416 nan 8.300 nan 0.000 0.482 418 P HA 0.084 nan 4.420 nan 0.000 0.269 418 P C 0.291 177.539 177.300 -0.087 0.000 1.209 418 P CA -0.022 62.851 63.100 -0.379 0.000 0.776 418 P CB 0.972 32.481 31.700 -0.318 0.000 0.876 419 T N -0.926 113.619 114.554 -0.015 0.000 2.771 419 T HA 0.138 4.487 4.350 -0.001 0.000 0.290 419 T C 1.097 175.805 174.700 0.014 0.000 1.005 419 T CA -0.493 61.617 62.100 0.017 0.000 0.944 419 T CB -0.048 68.843 68.868 0.038 0.000 1.147 419 T HN 0.461 nan 8.240 nan 0.000 0.534 420 N N -0.889 117.822 118.700 0.017 0.000 2.276 420 N HA 0.088 4.827 4.740 -0.001 0.000 0.212 420 N C -0.005 175.515 175.510 0.018 0.000 1.127 420 N CA -0.470 52.590 53.050 0.016 0.000 0.834 420 N CB -0.308 38.187 38.487 0.013 0.000 1.014 420 N HN 0.490 nan 8.380 nan 0.000 0.491 421 R N -0.284 120.230 120.500 0.023 0.000 2.486 421 R HA 0.565 4.905 4.340 -0.001 0.000 0.286 421 R C 1.102 177.418 176.300 0.027 0.000 0.999 421 R CA -0.037 56.076 56.100 0.021 0.000 0.993 421 R CB 0.999 31.312 30.300 0.022 0.000 1.084 421 R HN 0.177 nan 8.270 nan 0.000 0.487 422 G N 1.829 110.640 108.800 0.019 0.000 2.634 422 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.309 422 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.309 422 G C 0.676 175.593 174.900 0.027 0.000 1.265 422 G CA 0.042 45.155 45.100 0.021 0.000 0.998 422 G HN 0.488 nan 8.290 nan 0.000 0.551 423 L N 1.531 122.777 121.223 0.038 0.000 2.362 423 L HA 0.023 4.363 4.340 -0.001 0.000 0.219 423 L C 2.739 179.638 176.870 0.049 0.000 1.134 423 L CA 2.183 57.047 54.840 0.040 0.000 0.807 423 L CB -0.900 41.187 42.059 0.047 0.000 0.927 423 L HN 0.717 nan 8.230 nan 0.000 0.447 424 E N -0.667 119.568 120.200 0.058 0.000 2.347 424 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 424 E C 2.062 178.685 176.600 0.037 0.000 1.008 424 E CA 0.609 57.048 56.400 0.065 0.000 0.852 424 E CB 0.017 29.761 29.700 0.074 0.000 0.783 424 E HN 0.528 nan 8.360 nan 0.000 0.505 425 G N 2.123 110.939 108.800 0.027 0.000 2.480 425 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.216 425 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.216 425 G C 1.581 176.491 174.900 0.016 0.000 1.200 425 G CA 0.585 45.696 45.100 0.018 0.000 0.782 425 G HN 0.056 nan 8.290 nan 0.000 0.554 426 K N 0.246 120.654 120.400 0.014 0.000 2.057 426 K HA 0.036 4.355 4.320 -0.001 0.000 0.207 426 K C 2.514 179.123 176.600 0.014 0.000 1.049 426 K CA 0.656 56.945 56.287 0.004 0.000 0.931 426 K CB -0.494 32.003 32.500 -0.005 0.000 0.714 426 K HN 0.399 nan 8.250 nan 0.000 0.440 427 I N 0.812 121.404 120.570 0.037 0.000 2.163 427 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 427 I C 2.484 178.634 176.117 0.054 0.000 1.085 427 I CA 1.634 62.972 61.300 0.063 0.000 1.347 427 I CB -0.690 37.383 38.000 0.122 0.000 1.044 427 I HN 0.240 nan 8.210 nan 0.000 0.408 428 G N 0.053 108.872 108.800 0.031 0.000 2.476 428 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 428 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 428 G C 1.515 176.437 174.900 0.036 0.000 1.164 428 G CA 0.912 46.022 45.100 0.018 0.000 0.768 428 G HN 0.417 nan 8.290 nan 0.000 0.560 429 E N -0.017 120.202 120.200 0.032 0.000 2.058 429 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 429 E C 2.390 179.028 176.600 0.062 0.000 0.997 429 E CA 1.200 57.623 56.400 0.038 0.000 0.801 429 E CB -0.124 29.581 29.700 0.008 0.000 0.746 429 E HN 0.428 nan 8.360 nan 0.000 0.450 430 K N 0.851 121.272 120.400 0.035 0.000 2.026 430 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 430 K C 2.188 178.855 176.600 0.113 0.000 1.048 430 K CA 0.983 57.298 56.287 0.047 0.000 0.929 430 K CB -0.084 32.415 32.500 -0.001 0.000 0.713 430 K HN 0.101 nan 8.250 nan 0.000 0.439 431 L N 0.390 121.661 121.223 0.080 0.000 2.046 431 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 431 L C 2.636 179.548 176.870 0.071 0.000 1.077 431 L CA 1.286 56.168 54.840 0.070 0.000 0.747 431 L CB -0.573 41.522 42.059 0.060 0.000 0.896 431 L HN 0.300 nan 8.230 nan 0.000 0.432 432 A N -0.736 122.134 122.820 0.084 0.000 1.898 432 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 432 A C 2.000 179.644 177.584 0.100 0.000 1.181 432 A CA 1.439 53.523 52.037 0.079 0.000 0.620 432 A CB -1.006 18.040 19.000 0.076 0.000 0.819 432 A HN 0.618 nan 8.150 nan 0.000 0.442 433 W N 0.678 121.949 121.300 -0.049 0.000 2.358 433 W HA -0.141 4.519 4.660 0.000 0.000 0.303 433 W C 1.709 178.167 176.519 -0.100 0.000 1.208 433 W CA 1.854 59.161 57.345 -0.064 0.000 1.274 433 W CB -0.213 29.203 29.460 -0.073 0.000 1.138 433 W HN 0.255 nan 8.180 nan 0.000 0.515 434 L N 0.352 121.564 121.223 -0.017 0.000 2.083 434 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 434 L C 2.701 179.473 176.870 -0.163 0.000 1.083 434 L CA 1.316 55.960 54.840 -0.328 0.000 0.752 434 L CB -1.340 40.493 42.059 -0.376 0.000 0.899 434 L HN 0.083 nan 8.230 nan 0.000 0.433 435 A N -0.378 122.408 122.820 -0.056 0.000 1.969 435 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 435 A C 2.299 179.846 177.584 -0.062 0.000 1.169 435 A CA 1.674 53.707 52.037 -0.007 0.000 0.635 435 A CB -0.444 18.566 19.000 0.017 0.000 0.810 435 A HN 0.482 nan 8.150 nan 0.000 0.445 436 E N -0.887 119.228 120.200 -0.141 0.000 2.106 436 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 436 E C 2.001 178.464 176.600 -0.228 0.000 0.984 436 E CA 1.112 57.408 56.400 -0.173 0.000 0.806 436 E CB -0.083 29.495 29.700 -0.204 0.000 0.750 436 E HN 0.473 nan 8.360 nan 0.000 0.458 437 Q N 1.025 120.613 119.800 -0.353 0.000 2.079 437 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 437 Q C 1.696 177.649 176.000 -0.079 0.000 0.974 437 Q CA 1.299 56.916 55.803 -0.311 0.000 0.840 437 Q CB -0.317 28.137 28.738 -0.474 0.000 0.898 437 Q HN 0.356 nan 8.270 nan 0.000 0.430 438 D N -0.302 120.107 120.400 0.014 0.000 2.117 438 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 438 D C 1.820 178.107 176.300 -0.021 0.000 0.987 438 D CA 1.013 55.032 54.000 0.032 0.000 0.829 438 D CB 0.056 40.907 40.800 0.084 0.000 0.961 438 D HN 0.180 nan 8.370 nan 0.000 0.460 439 Q N 0.932 120.709 119.800 -0.037 0.000 2.050 439 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 439 Q C 1.231 177.203 176.000 -0.047 0.000 0.980 439 Q CA 1.385 57.165 55.803 -0.039 0.000 0.840 439 Q CB -0.126 28.586 28.738 -0.043 0.000 0.898 439 Q HN 0.126 nan 8.270 nan 0.000 0.424 440 N N -0.343 118.318 118.700 -0.065 0.000 2.336 440 N HA 0.027 4.766 4.740 -0.001 0.000 0.189 440 N C -0.415 175.062 175.510 -0.056 0.000 1.113 440 N CA 0.312 53.326 53.050 -0.060 0.000 0.858 440 N CB 0.232 38.675 38.487 -0.073 0.000 0.970 440 N HN 0.112 nan 8.380 nan 0.000 0.471 441 S N 2.069 117.735 115.700 -0.057 0.000 2.564 441 S HA 0.183 4.653 4.470 -0.001 0.000 0.278 441 S C -1.057 173.510 174.600 -0.055 0.000 1.333 441 S CA -1.153 57.013 58.200 -0.057 0.000 1.048 441 S CB 1.137 64.298 63.200 -0.065 0.000 0.900 441 S HN 0.038 nan 8.310 nan 0.000 0.505 442 P HA 0.078 nan 4.420 nan 0.000 0.221 442 P C -0.020 177.244 177.300 -0.060 0.000 1.150 442 P CA 0.859 63.930 63.100 -0.049 0.000 0.800 442 P CB -0.098 31.577 31.700 -0.042 0.000 0.787 443 I N 0.137 120.661 120.570 -0.077 0.000 2.339 443 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 443 I C 0.250 176.293 176.117 -0.123 0.000 0.994 443 I CA -0.611 60.628 61.300 -0.101 0.000 1.191 443 I CB 1.379 39.310 38.000 -0.114 0.000 1.343 443 I HN -0.289 nan 8.210 nan 0.000 0.458 444 K N 5.480 125.801 120.400 -0.132 0.000 2.541 444 K HA 0.399 4.719 4.320 -0.001 0.000 0.250 444 K C -0.693 175.783 176.600 -0.207 0.000 0.950 444 K CA -0.942 55.257 56.287 -0.147 0.000 0.805 444 K CB 2.717 35.163 32.500 -0.090 0.000 1.166 444 K HN 0.449 nan 8.250 nan 0.000 0.430 445 R N 1.731 122.030 120.500 -0.335 0.000 2.570 445 R HA -0.028 4.311 4.340 -0.001 0.000 0.277 445 R C -0.545 175.494 176.300 -0.435 0.000 1.039 445 R CA 1.024 56.776 56.100 -0.579 0.000 1.065 445 R CB -0.080 29.645 30.300 -0.958 0.000 0.964 445 R HN 0.773 nan 8.270 nan 0.000 0.428 446 Y N -0.199 120.023 120.300 -0.130 0.000 4.366 446 Y HA -0.330 4.220 4.550 -0.000 0.000 0.236 446 Y C 0.134 175.994 175.900 -0.067 0.000 1.142 446 Y CA 0.210 58.258 58.100 -0.086 0.000 2.024 446 Y CB -1.296 37.123 38.460 -0.068 0.000 1.621 446 Y HN 0.551 nan 8.280 nan 0.000 0.694 447 R N 0.000 120.518 120.500 0.030 0.000 2.786 447 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 447 R CA 0.000 56.104 56.100 0.007 0.000 0.921 447 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535