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 3q33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLNDFLSSV LPVSEQFEYL SLQSIPLETH AVVTPNKDDK RVPKSTIKTQ DATA SEQUENCE HFFSLFHQGK VFFSLEVYVY VTLWDEADAE RLIFVSKADT NGYCNTRVSV DATA SEQUENCE RDITKIILEF ILSIDPNYYL QKVKPAIRSX XXXSPELISA ASTPARTLRI DATA SEQUENCE LARRLKQSGS TVLKEXXXXX XQQDLYLSFT CPREILTKIC LFTRPASQYL DATA SEQUENCE FPDSSKNSKK HILNGEELMK WWGFILDRLL IECFQNDTQA KLRIPGEDPA DATA SEQUENCE RVRSYLRGMK YPLWQVGDIF TSKENSLAVY NIPLFPDDPX ARFIHQLAEE DATA SEQUENCE DRLLKVSLSS FWIELQERQE FKLSVTSSVM GISGYSLATP SLFPSSADVI DATA SEQUENCE VPKSRKQFRA IKKYITGEEY DTEEGAIEAF TNIRDFLLLR MATNLQSLTG DATA SEQUENCE KREH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.406 32.600 -0.323 0.000 1.302 2 S N 0.660 116.399 115.700 0.064 0.000 2.632 2 S HA 0.400 4.837 4.470 -0.054 0.000 0.267 2 S C 0.737 175.485 174.600 0.247 0.000 1.276 2 S CA -0.530 57.805 58.200 0.225 0.000 0.998 2 S CB 1.431 64.724 63.200 0.154 0.000 0.953 2 S HN 0.886 nan 8.310 nan 0.000 0.547 3 L N 1.590 122.897 121.223 0.141 0.000 2.043 3 L HA -0.151 4.156 4.340 -0.054 0.000 0.212 3 L C 2.228 179.033 176.870 -0.107 0.000 1.075 3 L CA 1.903 56.537 54.840 -0.343 0.000 0.752 3 L CB -1.364 40.145 42.059 -0.917 0.000 0.891 3 L HN 0.889 nan 8.230 nan 0.000 0.432 4 N N -0.421 118.314 118.700 0.059 0.000 2.166 4 N HA -0.197 4.511 4.740 -0.054 0.000 0.186 4 N C 1.368 176.909 175.510 0.052 0.000 1.019 4 N CA 1.611 54.741 53.050 0.134 0.000 0.856 4 N CB -0.070 38.541 38.487 0.207 0.000 0.993 4 N HN 0.507 nan 8.380 nan 0.000 0.426 5 D N -0.167 120.231 120.400 -0.004 0.000 2.117 5 D HA -0.103 4.505 4.640 -0.054 0.000 0.198 5 D C 1.864 178.098 176.300 -0.111 0.000 0.982 5 D CA 0.669 54.616 54.000 -0.090 0.000 0.828 5 D CB -0.490 40.190 40.800 -0.200 0.000 0.967 5 D HN 0.271 nan 8.370 nan 0.000 0.464 6 F N 1.002 120.916 119.950 -0.060 0.000 2.069 6 F HA -0.147 4.348 4.527 -0.053 0.000 0.298 6 F C 2.527 178.247 175.800 -0.133 0.000 1.113 6 F CA 0.740 58.687 58.000 -0.088 0.000 1.214 6 F CB -0.310 38.627 39.000 -0.106 0.000 0.978 6 F HN -0.116 nan 8.300 nan 0.000 0.474 7 L N -0.312 120.915 121.223 0.008 0.000 2.017 7 L HA -0.252 4.055 4.340 -0.054 0.000 0.208 7 L C 2.623 179.461 176.870 -0.054 0.000 1.073 7 L CA 1.618 56.392 54.840 -0.111 0.000 0.745 7 L CB -1.002 40.901 42.059 -0.260 0.000 0.894 7 L HN 0.180 nan 8.230 nan 0.000 0.432 8 S N -0.664 115.037 115.700 0.001 0.000 2.402 8 S HA -0.205 4.232 4.470 -0.054 0.000 0.233 8 S C 1.933 176.545 174.600 0.020 0.000 1.030 8 S CA 1.302 59.527 58.200 0.041 0.000 1.003 8 S CB -0.822 62.418 63.200 0.067 0.000 0.813 8 S HN 0.561 nan 8.310 nan 0.000 0.477 9 S N 0.806 116.508 115.700 0.003 0.000 2.660 9 S HA 0.151 4.588 4.470 -0.054 0.000 0.223 9 S C 1.189 175.786 174.600 -0.005 0.000 0.963 9 S CA 0.247 58.447 58.200 0.001 0.000 0.932 9 S CB -0.359 62.836 63.200 -0.010 0.000 0.775 9 S HN 0.750 nan 8.310 nan 0.000 0.531 10 V N -2.567 117.330 119.914 -0.029 0.000 3.411 10 V HA 0.491 4.578 4.120 -0.054 0.000 0.287 10 V C 0.135 176.173 176.094 -0.094 0.000 1.543 10 V CA -0.516 61.746 62.300 -0.063 0.000 1.028 10 V CB -0.531 31.236 31.823 -0.093 0.000 0.840 10 V HN 0.340 nan 8.190 nan 0.000 0.435 11 L N 2.881 124.055 121.223 -0.082 0.000 2.343 11 L HA 0.554 4.862 4.340 -0.054 0.000 0.275 11 L C -2.229 174.672 176.870 0.052 0.000 1.056 11 L CA -2.008 52.777 54.840 -0.090 0.000 0.804 11 L CB 1.410 43.357 42.059 -0.186 0.000 1.203 11 L HN -0.033 nan 8.230 nan 0.000 0.440 12 P HA -0.014 nan 4.420 nan 0.000 0.267 12 P C -0.396 176.988 177.300 0.139 0.000 1.200 12 P CA -0.199 62.967 63.100 0.110 0.000 0.772 12 P CB 0.495 32.264 31.700 0.116 0.000 0.855 13 V N -0.303 119.666 119.914 0.092 0.000 2.872 13 V HA 0.151 4.239 4.120 -0.054 0.000 0.307 13 V C 1.458 177.599 176.094 0.079 0.000 1.072 13 V CA 0.708 63.057 62.300 0.082 0.000 1.148 13 V CB -0.304 31.555 31.823 0.060 0.000 0.954 13 V HN 1.003 nan 8.190 nan 0.000 0.490 14 S N -0.166 115.576 115.700 0.070 0.000 2.298 14 S HA -0.259 4.178 4.470 -0.054 0.000 0.240 14 S C 0.296 174.924 174.600 0.046 0.000 1.197 14 S CA 1.334 59.564 58.200 0.050 0.000 1.575 14 S CB -2.014 61.206 63.200 0.034 0.000 2.016 14 S HN 1.102 nan 8.310 nan 0.000 0.604 15 E N 2.014 122.260 120.200 0.076 0.000 2.383 15 E HA 0.326 4.644 4.350 -0.054 0.000 0.264 15 E C 0.027 176.620 176.600 -0.012 0.000 1.050 15 E CA -0.146 56.265 56.400 0.019 0.000 0.896 15 E CB 0.382 30.151 29.700 0.115 0.000 0.982 15 E HN 0.476 nan 8.360 nan 0.000 0.424 16 Q N 1.973 121.636 119.800 -0.229 0.000 2.316 16 Q HA 0.458 4.765 4.340 -0.054 0.000 0.264 16 Q C -0.937 174.828 176.000 -0.391 0.000 0.987 16 Q CA -0.349 55.358 55.803 -0.160 0.000 0.852 16 Q CB 1.124 29.797 28.738 -0.108 0.000 1.287 16 Q HN 0.361 nan 8.270 nan 0.000 0.448 17 F N 0.223 120.285 119.950 0.187 0.000 2.650 17 F HA 0.454 4.948 4.527 -0.054 0.000 0.320 17 F C -0.027 175.949 175.800 0.294 0.000 1.091 17 F CA -0.817 57.349 58.000 0.277 0.000 0.962 17 F CB 1.966 41.166 39.000 0.334 0.000 1.363 17 F HN 0.353 nan 8.300 nan 0.000 0.482 18 E N -0.184 120.391 120.200 0.625 0.000 2.393 18 E HA 0.571 4.888 4.350 -0.054 0.000 0.273 18 E C -1.879 175.167 176.600 0.743 0.000 0.918 18 E CA -0.909 55.812 56.400 0.535 0.000 0.773 18 E CB 3.109 33.054 29.700 0.410 0.000 1.275 18 E HN 0.500 nan 8.360 nan 0.000 0.451 19 Y N -0.441 120.156 120.300 0.495 0.000 2.638 19 Y HA 0.746 5.263 4.550 -0.055 0.000 0.335 19 Y C -2.135 174.011 175.900 0.410 0.000 1.155 19 Y CA -1.511 56.858 58.100 0.447 0.000 1.046 19 Y CB 1.105 39.714 38.460 0.248 0.000 1.303 19 Y HN 0.487 nan 8.280 nan 0.000 0.460 20 L N 2.399 123.939 121.223 0.529 0.000 2.404 20 L HA 0.685 4.992 4.340 -0.054 0.000 0.272 20 L C -1.047 176.002 176.870 0.299 0.000 0.980 20 L CA -0.295 54.748 54.840 0.338 0.000 0.836 20 L CB 2.065 44.367 42.059 0.405 0.000 1.238 20 L HN 0.763 nan 8.230 nan 0.000 0.408 21 S N 5.405 121.247 115.700 0.235 0.000 2.474 21 S HA 0.579 5.016 4.470 -0.054 0.000 0.320 21 S C -0.717 173.896 174.600 0.023 0.000 1.067 21 S CA -0.503 57.700 58.200 0.004 0.000 1.127 21 S CB 0.140 63.444 63.200 0.174 0.000 0.971 21 S HN 0.602 nan 8.310 nan 0.000 0.472 22 L N 4.522 125.748 121.223 0.005 0.000 2.343 22 L HA 0.629 4.937 4.340 -0.054 0.000 0.275 22 L C -0.237 176.781 176.870 0.246 0.000 1.056 22 L CA 0.196 55.136 54.840 0.166 0.000 0.804 22 L CB 1.633 43.769 42.059 0.129 0.000 1.203 22 L HN 0.735 nan 8.230 nan 0.000 0.440 23 Q N 2.027 122.033 119.800 0.344 0.000 2.289 23 Q HA 0.433 4.740 4.340 -0.054 0.000 0.270 23 Q C -1.117 174.913 176.000 0.049 0.000 1.038 23 Q CA -0.576 55.312 55.803 0.143 0.000 0.812 23 Q CB 1.947 30.706 28.738 0.034 0.000 1.300 23 Q HN 0.804 nan 8.270 nan 0.000 0.427 24 S N 3.601 119.098 115.700 -0.338 0.000 2.593 24 S HA 0.359 4.796 4.470 -0.054 0.000 0.269 24 S C 0.342 174.793 174.600 -0.248 0.000 1.334 24 S CA -0.569 57.278 58.200 -0.588 0.000 1.015 24 S CB 0.408 63.148 63.200 -0.768 0.000 0.912 24 S HN 0.634 nan 8.310 nan 0.000 0.541 25 I N 2.933 123.379 120.570 -0.207 0.000 2.517 25 I HA 0.203 4.340 4.170 -0.054 0.000 0.285 25 I C -2.025 174.003 176.117 -0.148 0.000 1.106 25 I CA -2.082 59.136 61.300 -0.136 0.000 1.402 25 I CB 0.565 38.505 38.000 -0.100 0.000 1.399 25 I HN 0.511 nan 8.210 nan 0.000 0.535 26 P HA -0.031 nan 4.420 nan 0.000 0.258 26 P C -0.770 176.457 177.300 -0.121 0.000 1.187 26 P CA 0.005 63.052 63.100 -0.088 0.000 0.767 26 P CB 0.237 31.922 31.700 -0.024 0.000 0.770 27 L N 3.108 124.258 121.223 -0.121 0.000 2.313 27 L HA 0.378 4.685 4.340 -0.054 0.000 0.283 27 L C 0.178 176.996 176.870 -0.087 0.000 1.013 27 L CA -0.732 54.046 54.840 -0.103 0.000 0.816 27 L CB 1.209 43.210 42.059 -0.097 0.000 1.236 27 L HN 0.274 nan 8.230 nan 0.000 0.419 28 E N 3.759 123.927 120.200 -0.053 0.000 2.351 28 E HA 0.218 4.535 4.350 -0.054 0.000 0.266 28 E C -0.869 175.706 176.600 -0.042 0.000 1.031 28 E CA -0.011 56.364 56.400 -0.042 0.000 0.911 28 E CB 0.657 30.372 29.700 0.024 0.000 0.986 28 E HN 0.792 nan 8.360 nan 0.000 0.446 29 T N 2.836 117.347 114.554 -0.072 0.000 2.742 29 T HA 0.221 4.538 4.350 -0.054 0.000 0.282 29 T C -0.413 174.244 174.700 -0.072 0.000 1.025 29 T CA -0.781 61.282 62.100 -0.062 0.000 1.020 29 T CB 0.679 69.469 68.868 -0.131 0.000 1.317 29 T HN 0.670 nan 8.240 nan 0.000 0.538 30 H N 0.578 119.609 119.070 -0.065 0.000 2.639 30 H HA 0.638 5.160 4.556 -0.055 0.000 0.373 30 H C 0.294 175.553 175.328 -0.116 0.000 1.372 30 H CA -0.317 55.680 56.048 -0.085 0.000 1.448 30 H CB -0.143 29.571 29.762 -0.081 0.000 1.544 30 H HN 0.721 nan 8.280 nan 0.000 0.615 31 A N 1.015 123.795 122.820 -0.067 0.000 2.483 31 A HA 0.192 4.479 4.320 -0.054 0.000 0.238 31 A C 1.545 178.968 177.584 -0.270 0.000 1.070 31 A CA -0.098 51.833 52.037 -0.178 0.000 0.770 31 A CB 0.066 18.995 19.000 -0.119 0.000 1.008 31 A HN 0.591 nan 8.150 nan 0.000 0.497 32 V N 2.412 122.115 119.914 -0.351 0.000 2.295 32 V HA -0.145 3.943 4.120 -0.054 0.000 0.246 32 V C 1.023 176.842 176.094 -0.457 0.000 1.049 32 V CA 1.673 63.651 62.300 -0.536 0.000 1.024 32 V CB -0.828 30.627 31.823 -0.613 0.000 0.648 32 V HN 0.571 nan 8.190 nan 0.000 0.447 33 V N 0.427 120.170 119.914 -0.285 0.000 2.472 33 V HA 0.262 4.350 4.120 -0.054 0.000 0.290 33 V C 0.294 176.326 176.094 -0.104 0.000 1.037 33 V CA -0.631 61.539 62.300 -0.217 0.000 0.908 33 V CB 1.173 32.920 31.823 -0.127 0.000 0.985 33 V HN 0.407 nan 8.190 nan 0.000 0.454 34 T N 6.772 121.267 114.554 -0.097 0.000 2.793 34 T HA 0.161 4.478 4.350 -0.054 0.000 0.289 34 T C -2.104 172.690 174.700 0.156 0.000 0.956 34 T CA -0.474 61.629 62.100 0.004 0.000 1.177 34 T CB 0.210 69.044 68.868 -0.058 0.000 0.897 34 T HN 0.563 nan 8.240 nan 0.000 0.533 35 P HA 0.175 nan 4.420 nan 0.000 0.281 35 P C -0.488 176.788 177.300 -0.041 0.000 1.249 35 P CA -0.748 62.388 63.100 0.060 0.000 0.810 35 P CB 0.812 32.528 31.700 0.026 0.000 1.008 36 N N 1.731 120.202 118.700 -0.381 0.000 2.487 36 N HA 0.086 4.794 4.740 -0.054 0.000 0.292 36 N C 0.728 176.066 175.510 -0.287 0.000 1.108 36 N CA -0.588 52.057 53.050 -0.676 0.000 0.956 36 N CB 1.661 39.391 38.487 -1.261 0.000 1.176 36 N HN 0.252 nan 8.380 nan 0.000 0.484 37 K N 1.182 121.463 120.400 -0.197 0.000 1.969 37 K HA -0.188 4.100 4.320 -0.054 0.000 0.223 37 K C 0.056 176.594 176.600 -0.103 0.000 1.048 37 K CA 1.667 57.892 56.287 -0.104 0.000 0.983 37 K CB -0.803 31.657 32.500 -0.067 0.000 0.738 37 K HN 0.849 nan 8.250 nan 0.000 0.446 38 D N 1.655 121.990 120.400 -0.109 0.000 2.598 38 D HA -0.015 4.593 4.640 -0.054 0.000 0.231 38 D C -0.789 175.450 176.300 -0.101 0.000 1.127 38 D CA 0.263 54.211 54.000 -0.087 0.000 1.126 38 D CB -0.445 40.311 40.800 -0.073 0.000 1.124 38 D HN 0.081 nan 8.370 nan 0.000 0.485 39 D N 0.346 120.693 120.400 -0.088 0.000 2.787 39 D HA 0.087 4.695 4.640 -0.054 0.000 0.246 39 D C 1.037 177.313 176.300 -0.040 0.000 1.150 39 D CA -0.758 53.195 54.000 -0.080 0.000 0.864 39 D CB 1.783 42.520 40.800 -0.104 0.000 1.481 39 D HN -0.260 nan 8.370 nan 0.000 0.509 40 K N 1.481 121.858 120.400 -0.038 0.000 1.991 40 K HA -0.072 4.215 4.320 -0.054 0.000 0.212 40 K C 0.491 177.093 176.600 0.003 0.000 1.049 40 K CA 1.039 57.314 56.287 -0.021 0.000 0.932 40 K CB 0.044 32.525 32.500 -0.032 0.000 0.717 40 K HN 0.366 nan 8.250 nan 0.000 0.441 41 R N 1.332 121.832 120.500 0.000 0.000 2.265 41 R HA 0.201 4.508 4.340 -0.054 0.000 0.328 41 R C -0.810 175.587 176.300 0.161 0.000 0.969 41 R CA -0.210 55.928 56.100 0.064 0.000 0.832 41 R CB 1.146 31.433 30.300 -0.023 0.000 1.139 41 R HN -0.044 nan 8.270 nan 0.000 0.457 42 V N 1.804 121.848 119.914 0.216 0.000 2.960 42 V HA 0.659 4.747 4.120 -0.054 0.000 0.315 42 V C -2.502 173.736 176.094 0.241 0.000 1.087 42 V CA -2.807 59.642 62.300 0.249 0.000 0.982 42 V CB 1.656 33.535 31.823 0.093 0.000 1.039 42 V HN 0.577 nan 8.190 nan 0.000 0.437 43 P HA 0.168 nan 4.420 nan 0.000 0.267 43 P C 0.281 177.475 177.300 -0.176 0.000 1.200 43 P CA -0.079 62.803 63.100 -0.365 0.000 0.772 43 P CB 0.705 32.090 31.700 -0.525 0.000 0.855 44 K N 1.419 121.698 120.400 -0.202 0.000 2.099 44 K HA 0.064 4.352 4.320 -0.054 0.000 0.203 44 K C 0.005 176.532 176.600 -0.122 0.000 1.047 44 K CA 0.768 57.001 56.287 -0.090 0.000 0.963 44 K CB 0.187 32.667 32.500 -0.035 0.000 0.759 44 K HN 0.545 nan 8.250 nan 0.000 0.451 45 S N -0.426 115.123 115.700 -0.251 0.000 2.537 45 S HA 0.343 4.781 4.470 -0.054 0.000 0.270 45 S C -1.134 173.242 174.600 -0.372 0.000 1.142 45 S CA -1.004 57.028 58.200 -0.281 0.000 0.870 45 S CB 1.971 64.955 63.200 -0.360 0.000 1.112 45 S HN 0.063 nan 8.310 nan 0.000 0.466 46 T N 2.432 116.814 114.554 -0.287 0.000 2.833 46 T HA 0.503 4.820 4.350 -0.054 0.000 0.297 46 T C -0.698 173.875 174.700 -0.212 0.000 1.015 46 T CA -0.296 61.650 62.100 -0.258 0.000 0.963 46 T CB 0.154 68.895 68.868 -0.212 0.000 0.955 46 T HN 0.535 nan 8.240 nan 0.000 0.449 47 I N 3.597 124.030 120.570 -0.229 0.000 2.297 47 I HA 0.329 4.466 4.170 -0.054 0.000 0.291 47 I C 0.433 176.433 176.117 -0.195 0.000 1.033 47 I CA -0.365 60.821 61.300 -0.189 0.000 1.253 47 I CB 0.689 38.578 38.000 -0.183 0.000 1.396 47 I HN 0.343 nan 8.210 nan 0.000 0.476 48 K N 5.409 125.681 120.400 -0.215 0.000 2.185 48 K HA 0.699 4.986 4.320 -0.054 0.000 0.269 48 K C -1.027 175.402 176.600 -0.286 0.000 0.987 48 K CA -0.222 55.848 56.287 -0.362 0.000 0.865 48 K CB 1.095 33.380 32.500 -0.358 0.000 1.090 48 K HN 0.636 nan 8.250 nan 0.000 0.450 49 T N 2.888 117.247 114.554 -0.326 0.000 2.909 49 T HA 0.186 4.503 4.350 -0.054 0.000 0.299 49 T C -1.383 173.206 174.700 -0.186 0.000 1.073 49 T CA -0.677 61.289 62.100 -0.223 0.000 0.999 49 T CB 1.770 70.536 68.868 -0.169 0.000 1.098 49 T HN 0.640 nan 8.240 nan 0.000 0.477 50 Q N 1.844 121.512 119.800 -0.221 0.000 2.333 50 Q HA 0.358 4.665 4.340 -0.054 0.000 0.267 50 Q C -1.317 174.563 176.000 -0.200 0.000 1.012 50 Q CA -0.718 54.946 55.803 -0.231 0.000 0.824 50 Q CB 0.926 29.522 28.738 -0.236 0.000 1.290 50 Q HN 0.686 nan 8.270 nan 0.000 0.449 51 H N 4.023 123.092 119.070 -0.001 0.000 2.511 51 H HA 0.313 4.836 4.556 -0.055 0.000 0.328 51 H C -1.549 173.795 175.328 0.027 0.000 1.044 51 H CA -0.321 55.742 56.048 0.026 0.000 1.212 51 H CB 1.024 30.904 29.762 0.197 0.000 1.428 51 H HN 0.587 nan 8.280 nan 0.000 0.483 52 F N 4.661 124.511 119.950 -0.167 0.000 2.493 52 F HA 0.442 4.934 4.527 -0.057 0.000 0.329 52 F C -1.745 173.872 175.800 -0.306 0.000 1.126 52 F CA -0.820 57.114 58.000 -0.109 0.000 0.937 52 F CB 0.760 39.729 39.000 -0.052 0.000 1.146 52 F HN 0.276 nan 8.300 nan 0.000 0.442 53 F N 2.909 122.482 119.950 -0.628 0.000 2.561 53 F HA 0.728 5.221 4.527 -0.056 0.000 0.321 53 F C -0.148 175.235 175.800 -0.694 0.000 1.065 53 F CA -0.951 56.796 58.000 -0.422 0.000 0.934 53 F CB 2.345 41.243 39.000 -0.170 0.000 1.215 53 F HN 0.313 nan 8.300 nan 0.000 0.471 54 S N 2.016 117.614 115.700 -0.169 0.000 2.540 54 S HA 0.682 5.120 4.470 -0.054 0.000 0.275 54 S C -1.412 173.029 174.600 -0.264 0.000 1.123 54 S CA -0.560 57.443 58.200 -0.329 0.000 0.907 54 S CB 2.038 64.999 63.200 -0.397 0.000 1.081 54 S HN 0.350 nan 8.310 nan 0.000 0.476 55 L N 2.507 123.477 121.223 -0.423 0.000 2.325 55 L HA 0.709 5.017 4.340 -0.054 0.000 0.278 55 L C -1.287 175.186 176.870 -0.662 0.000 1.023 55 L CA -0.021 54.588 54.840 -0.386 0.000 0.811 55 L CB 0.678 42.481 42.059 -0.426 0.000 1.249 55 L HN 0.592 nan 8.230 nan 0.000 0.431 56 F N 0.813 120.953 119.950 0.316 0.000 2.563 56 F HA 0.498 4.994 4.527 -0.053 0.000 0.316 56 F C -0.414 175.827 175.800 0.736 0.000 1.076 56 F CA -0.778 57.506 58.000 0.473 0.000 0.921 56 F CB 1.697 40.908 39.000 0.351 0.000 1.209 56 F HN 0.435 nan 8.300 nan 0.000 0.462 57 H N 1.117 120.592 119.070 0.675 0.000 2.782 57 H HA 0.322 4.845 4.556 -0.054 0.000 0.347 57 H C -0.758 174.563 175.328 -0.013 0.000 1.038 57 H CA -0.668 55.547 56.048 0.278 0.000 1.255 57 H CB 1.213 31.072 29.762 0.163 0.000 1.623 57 H HN 0.674 nan 8.280 nan 0.000 0.525 58 Q N 3.811 123.216 119.800 -0.659 0.000 2.435 58 Q HA -0.228 4.080 4.340 -0.054 0.000 0.312 58 Q C 0.816 176.566 176.000 -0.418 0.000 1.333 58 Q CA 1.044 56.509 55.803 -0.563 0.000 0.883 58 Q CB -1.501 26.879 28.738 -0.597 0.000 1.170 58 Q HN 1.289 nan 8.270 nan 0.000 0.443 59 G N -0.395 107.974 108.800 -0.719 0.000 2.153 59 G HA2 -0.331 3.597 3.960 -0.054 0.000 0.252 59 G HA3 -0.331 3.597 3.960 -0.054 0.000 0.252 59 G C -0.163 174.472 174.900 -0.442 0.000 0.994 59 G CA 0.756 45.181 45.100 -1.125 0.000 0.698 59 G HN 0.290 nan 8.290 nan 0.000 0.521 60 K N -0.552 119.783 120.400 -0.107 0.000 2.427 60 K HA 0.651 4.938 4.320 -0.054 0.000 0.252 60 K C -0.015 176.911 176.600 0.544 0.000 0.931 60 K CA -0.806 55.632 56.287 0.252 0.000 0.793 60 K CB 3.097 35.733 32.500 0.226 0.000 1.211 60 K HN 0.263 nan 8.250 nan 0.000 0.426 61 V N 4.634 124.922 119.914 0.623 0.000 2.775 61 V HA 0.305 4.392 4.120 -0.054 0.000 0.299 61 V C -0.327 175.947 176.094 0.301 0.000 1.062 61 V CA 0.497 63.017 62.300 0.366 0.000 1.063 61 V CB 0.337 32.361 31.823 0.334 0.000 0.994 61 V HN 0.826 nan 8.190 nan 0.000 0.483 62 F N 4.566 124.542 119.950 0.044 0.000 2.995 62 F HA 0.544 5.038 4.527 -0.056 0.000 0.382 62 F C -0.559 175.264 175.800 0.039 0.000 1.019 62 F CA -0.789 57.188 58.000 -0.038 0.000 1.078 62 F CB -0.066 38.984 39.000 0.083 0.000 1.192 62 F HN 0.387 nan 8.300 nan 0.000 0.553 63 F N 1.358 121.042 119.950 -0.443 0.000 2.619 63 F HA 0.778 5.272 4.527 -0.054 0.000 0.308 63 F C -1.268 174.499 175.800 -0.055 0.000 1.097 63 F CA -0.765 57.161 58.000 -0.123 0.000 0.953 63 F CB 2.042 40.844 39.000 -0.331 0.000 1.287 63 F HN -0.096 nan 8.300 nan 0.000 0.446 64 S N 4.163 119.197 115.700 -1.111 0.000 2.550 64 S HA 0.819 5.256 4.470 -0.054 0.000 0.270 64 S C -2.204 171.740 174.600 -1.093 0.000 1.145 64 S CA -0.624 56.939 58.200 -1.061 0.000 0.852 64 S CB 2.048 64.791 63.200 -0.761 0.000 1.119 64 S HN 0.834 nan 8.310 nan 0.000 0.465 65 L N 2.035 122.812 121.223 -0.742 0.000 2.472 65 L HA 0.705 5.013 4.340 -0.054 0.000 0.260 65 L C -1.423 175.393 176.870 -0.089 0.000 0.963 65 L CA -0.112 54.529 54.840 -0.333 0.000 0.829 65 L CB 1.937 43.888 42.059 -0.179 0.000 1.348 65 L HN 0.852 nan 8.230 nan 0.000 0.408 66 E N 4.287 124.497 120.200 0.017 0.000 2.265 66 E HA 0.660 4.977 4.350 -0.054 0.000 0.262 66 E C -2.126 174.448 176.600 -0.044 0.000 0.889 66 E CA -0.648 55.806 56.400 0.089 0.000 0.789 66 E CB 1.884 31.682 29.700 0.162 0.000 1.221 66 E HN 0.462 nan 8.360 nan 0.000 0.414 67 V N 4.784 124.675 119.914 -0.038 0.000 2.588 67 V HA 0.399 4.486 4.120 -0.054 0.000 0.304 67 V C -1.183 174.850 176.094 -0.102 0.000 1.042 67 V CA -0.774 61.515 62.300 -0.018 0.000 0.877 67 V CB 1.290 33.198 31.823 0.141 0.000 0.996 67 V HN 0.600 nan 8.190 nan 0.000 0.425 68 Y N 2.499 122.919 120.300 0.200 0.000 2.360 68 Y HA 0.664 5.180 4.550 -0.057 0.000 0.337 68 Y C 0.105 176.055 175.900 0.084 0.000 1.039 68 Y CA -0.953 57.217 58.100 0.117 0.000 1.109 68 Y CB 1.904 40.440 38.460 0.127 0.000 1.201 68 Y HN 0.355 nan 8.280 nan 0.000 0.458 69 V N 4.028 123.960 119.914 0.029 0.000 2.398 69 V HA 0.293 4.380 4.120 -0.054 0.000 0.286 69 V C -1.105 174.822 176.094 -0.279 0.000 1.026 69 V CA -1.116 61.142 62.300 -0.072 0.000 0.868 69 V CB 0.719 32.396 31.823 -0.244 0.000 0.982 69 V HN 0.595 nan 8.190 nan 0.000 0.443 70 Y N 3.264 123.542 120.300 -0.038 0.000 2.345 70 Y HA 0.540 5.056 4.550 -0.056 0.000 0.331 70 Y C 0.009 175.842 175.900 -0.111 0.000 0.959 70 Y CA -0.838 57.216 58.100 -0.076 0.000 1.204 70 Y CB 1.929 40.387 38.460 -0.003 0.000 1.135 70 Y HN 0.387 nan 8.280 nan 0.000 0.477 71 V N 3.659 123.540 119.914 -0.055 0.000 2.333 71 V HA 0.331 4.418 4.120 -0.054 0.000 0.274 71 V C 0.005 176.006 176.094 -0.155 0.000 1.028 71 V CA -0.575 61.679 62.300 -0.076 0.000 0.851 71 V CB 0.961 32.739 31.823 -0.075 0.000 1.000 71 V HN 0.754 nan 8.190 nan 0.000 0.456 72 T N 7.001 121.449 114.554 -0.177 0.000 2.767 72 T HA 0.659 4.977 4.350 -0.054 0.000 0.284 72 T C -0.269 174.146 174.700 -0.475 0.000 0.973 72 T CA -0.261 61.607 62.100 -0.387 0.000 0.996 72 T CB 0.872 69.456 68.868 -0.474 0.000 0.927 72 T HN 0.386 nan 8.240 nan 0.000 0.456 73 L N 2.999 123.894 121.223 -0.547 0.000 2.305 73 L HA 0.433 4.740 4.340 -0.054 0.000 0.284 73 L C 0.200 176.791 176.870 -0.465 0.000 1.013 73 L CA -0.768 53.840 54.840 -0.387 0.000 0.819 73 L CB 1.421 43.313 42.059 -0.278 0.000 1.227 73 L HN 0.808 nan 8.230 nan 0.000 0.417 74 W N 0.805 122.097 121.300 -0.014 0.000 2.588 74 W HA 0.048 4.675 4.660 -0.055 0.000 0.277 74 W C 0.723 177.249 176.519 0.012 0.000 1.221 74 W CA 0.273 57.615 57.345 -0.004 0.000 1.355 74 W CB 0.148 29.608 29.460 0.000 0.000 1.083 74 W HN 0.679 nan 8.180 nan 0.000 0.581 75 D N -3.245 117.288 120.400 0.221 0.000 3.650 75 D HA 0.015 4.623 4.640 -0.054 0.000 0.341 75 D C 0.918 177.295 176.300 0.128 0.000 1.479 75 D CA -0.486 53.603 54.000 0.148 0.000 0.963 75 D CB 0.076 40.959 40.800 0.138 0.000 1.449 75 D HN -0.080 nan 8.370 nan 0.000 0.601 76 E N -0.425 119.840 120.200 0.110 0.000 2.055 76 E HA -0.167 4.150 4.350 -0.054 0.000 0.209 76 E C 1.246 177.909 176.600 0.105 0.000 1.036 76 E CA 2.171 58.630 56.400 0.099 0.000 0.849 76 E CB -0.269 29.478 29.700 0.078 0.000 0.767 76 E HN 0.458 nan 8.360 nan 0.000 0.461 77 A N 0.347 123.230 122.820 0.106 0.000 2.585 77 A HA 0.068 4.355 4.320 -0.054 0.000 0.266 77 A C -0.005 177.657 177.584 0.131 0.000 1.178 77 A CA -0.352 51.749 52.037 0.107 0.000 0.966 77 A CB 0.680 19.730 19.000 0.085 0.000 1.170 77 A HN 0.038 nan 8.150 nan 0.000 0.558 78 D N 1.416 121.914 120.400 0.163 0.000 2.500 78 D HA 0.617 5.224 4.640 -0.054 0.000 0.219 78 D C 0.140 176.652 176.300 0.354 0.000 1.137 78 D CA 0.438 54.572 54.000 0.224 0.000 0.946 78 D CB 0.442 41.362 40.800 0.200 0.000 1.022 78 D HN 0.382 nan 8.370 nan 0.000 0.518 79 A N 3.086 126.070 122.820 0.273 0.000 2.392 79 A HA 0.882 5.169 4.320 -0.054 0.000 0.283 79 A C -0.629 177.108 177.584 0.254 0.000 1.197 79 A CA -0.671 51.504 52.037 0.230 0.000 0.895 79 A CB 1.346 20.415 19.000 0.115 0.000 1.400 79 A HN 0.455 nan 8.150 nan 0.000 0.461 80 E N -0.553 119.751 120.200 0.173 0.000 2.649 80 E HA 0.409 4.727 4.350 -0.054 0.000 0.308 80 E C -1.404 175.255 176.600 0.098 0.000 1.017 80 E CA -0.510 55.995 56.400 0.174 0.000 0.848 80 E CB 1.020 30.922 29.700 0.338 0.000 1.240 80 E HN 0.847 nan 8.360 nan 0.000 0.421 81 R N 4.084 124.636 120.500 0.087 0.000 2.686 81 R HA 0.753 5.060 4.340 -0.054 0.000 0.286 81 R C -1.520 174.845 176.300 0.108 0.000 0.969 81 R CA -1.016 55.131 56.100 0.079 0.000 0.898 81 R CB 1.714 32.051 30.300 0.062 0.000 1.183 81 R HN 0.416 nan 8.270 nan 0.000 0.456 82 L N 3.819 125.135 121.223 0.156 0.000 2.409 82 L HA 0.570 4.878 4.340 -0.054 0.000 0.272 82 L C -1.337 175.692 176.870 0.265 0.000 0.980 82 L CA -0.973 53.995 54.840 0.212 0.000 0.826 82 L CB 1.792 44.008 42.059 0.263 0.000 1.268 82 L HN 0.726 nan 8.230 nan 0.000 0.407 83 I N 5.051 125.743 120.570 0.204 0.000 2.312 83 I HA 0.243 4.380 4.170 -0.054 0.000 0.290 83 I C -1.008 175.229 176.117 0.199 0.000 1.008 83 I CA -0.364 61.051 61.300 0.192 0.000 1.226 83 I CB 1.255 39.319 38.000 0.106 0.000 1.371 83 I HN 0.461 nan 8.210 nan 0.000 0.468 84 F N 8.218 128.223 119.950 0.091 0.000 2.388 84 F HA 0.492 4.984 4.527 -0.059 0.000 0.358 84 F C -0.556 175.229 175.800 -0.025 0.000 1.122 84 F CA -0.780 57.153 58.000 -0.112 0.000 1.056 84 F CB 1.064 39.893 39.000 -0.284 0.000 1.155 84 F HN 0.048 nan 8.300 nan 0.000 0.461 85 V N 7.034 126.462 119.914 -0.808 0.000 2.353 85 V HA 0.143 4.231 4.120 -0.054 0.000 0.264 85 V C 0.762 176.278 176.094 -0.964 0.000 1.049 85 V CA 0.258 62.153 62.300 -0.675 0.000 0.896 85 V CB 0.332 31.846 31.823 -0.514 0.000 1.025 85 V HN 1.009 nan 8.190 nan 0.000 0.475 86 S N 4.568 119.853 115.700 -0.692 0.000 2.327 86 S HA 0.191 4.629 4.470 -0.054 0.000 0.213 86 S C 0.762 175.173 174.600 -0.315 0.000 1.032 86 S CA 0.854 58.776 58.200 -0.464 0.000 0.960 86 S CB 0.215 63.484 63.200 0.114 0.000 0.900 86 S HN 0.737 nan 8.310 nan 0.000 0.469 87 K N -0.368 119.910 120.400 -0.202 0.000 2.477 87 K HA 0.758 5.045 4.320 -0.054 0.000 0.255 87 K C -1.721 174.831 176.600 -0.079 0.000 0.952 87 K CA -0.513 55.634 56.287 -0.234 0.000 0.826 87 K CB 2.235 34.617 32.500 -0.196 0.000 1.331 87 K HN 0.273 nan 8.250 nan 0.000 0.437 88 A N 1.764 124.578 122.820 -0.011 0.000 2.513 88 A HA 0.591 4.879 4.320 -0.054 0.000 0.296 88 A C -1.868 175.758 177.584 0.069 0.000 1.052 88 A CA -0.528 51.534 52.037 0.042 0.000 0.714 88 A CB 1.469 20.667 19.000 0.330 0.000 1.279 88 A HN 0.619 nan 8.150 nan 0.000 0.397 89 D N 0.068 120.438 120.400 -0.049 0.000 2.599 89 D HA 0.788 5.396 4.640 -0.054 0.000 0.252 89 D C -0.751 175.747 176.300 0.330 0.000 1.232 89 D CA 0.597 54.665 54.000 0.114 0.000 0.819 89 D CB 2.454 43.264 40.800 0.016 0.000 1.401 89 D HN 0.863 nan 8.370 nan 0.000 0.429 90 T N -1.121 113.651 114.554 0.364 0.000 2.883 90 T HA 0.505 4.823 4.350 -0.054 0.000 0.301 90 T C 0.189 174.877 174.700 -0.020 0.000 1.158 90 T CA -0.779 61.473 62.100 0.253 0.000 1.007 90 T CB 1.473 70.453 68.868 0.185 0.000 1.186 90 T HN 0.349 nan 8.240 nan 0.000 0.499 91 N N -0.568 117.917 118.700 -0.357 0.000 2.171 91 N HA 0.274 4.982 4.740 -0.054 0.000 0.212 91 N C 1.287 176.520 175.510 -0.461 0.000 1.184 91 N CA 0.241 53.033 53.050 -0.430 0.000 0.888 91 N CB 0.101 38.199 38.487 -0.648 0.000 1.038 91 N HN 1.523 nan 8.380 nan 0.000 0.517 92 G N 0.278 108.918 108.800 -0.268 0.000 2.246 92 G HA2 -0.303 3.624 3.960 -0.054 0.000 0.273 92 G HA3 -0.303 3.624 3.960 -0.054 0.000 0.273 92 G C -0.633 174.051 174.900 -0.361 0.000 1.055 92 G CA 0.539 45.476 45.100 -0.273 0.000 0.851 92 G HN 0.420 nan 8.290 nan 0.000 0.500 93 Y N -1.257 119.060 120.300 0.029 0.000 2.716 93 Y HA 0.442 4.960 4.550 -0.054 0.000 0.260 93 Y C 1.495 177.412 175.900 0.028 0.000 1.141 93 Y CA -1.410 56.718 58.100 0.047 0.000 1.168 93 Y CB -0.007 38.508 38.460 0.093 0.000 1.189 93 Y HN 0.378 nan 8.280 nan 0.000 0.549 94 C N 1.946 121.257 119.300 0.017 0.000 2.394 94 C HA 0.203 4.631 4.460 -0.054 0.000 0.362 94 C C 1.617 176.495 174.990 -0.187 0.000 1.268 94 C CA -0.299 58.567 59.018 -0.254 0.000 1.828 94 C CB -0.372 26.961 27.740 -0.679 0.000 2.442 94 C HN 0.548 nan 8.230 nan 0.000 0.549 95 N N 2.278 120.901 118.700 -0.129 0.000 2.166 95 N HA -0.065 4.643 4.740 -0.054 0.000 0.186 95 N C 0.971 176.379 175.510 -0.169 0.000 1.019 95 N CA 1.076 54.091 53.050 -0.058 0.000 0.856 95 N CB -0.090 38.469 38.487 0.121 0.000 0.993 95 N HN 0.754 nan 8.380 nan 0.000 0.426 96 T N -0.269 114.039 114.554 -0.411 0.000 2.923 96 T HA 0.352 4.669 4.350 -0.054 0.000 0.281 96 T C -0.278 174.266 174.700 -0.261 0.000 0.995 96 T CA -0.754 61.161 62.100 -0.308 0.000 0.985 96 T CB 1.538 70.192 68.868 -0.356 0.000 1.114 96 T HN -0.072 nan 8.240 nan 0.000 0.548 97 R N 1.014 121.421 120.500 -0.154 0.000 2.532 97 R HA 0.688 4.995 4.340 -0.054 0.000 0.295 97 R C -1.183 175.052 176.300 -0.107 0.000 0.968 97 R CA -0.621 55.403 56.100 -0.128 0.000 0.916 97 R CB 1.198 31.445 30.300 -0.088 0.000 1.124 97 R HN 0.579 nan 8.270 nan 0.000 0.463 98 V N -0.693 119.152 119.914 -0.116 0.000 3.147 98 V HA 0.436 4.524 4.120 -0.054 0.000 0.306 98 V C -0.794 175.239 176.094 -0.101 0.000 1.209 98 V CA -0.939 61.288 62.300 -0.121 0.000 1.023 98 V CB 1.911 33.632 31.823 -0.169 0.000 1.059 98 V HN 0.731 nan 8.190 nan 0.000 0.435 99 S N 1.555 117.185 115.700 -0.116 0.000 2.681 99 S HA 0.317 4.754 4.470 -0.054 0.000 0.313 99 S C 0.962 175.481 174.600 -0.136 0.000 1.137 99 S CA 0.006 58.149 58.200 -0.096 0.000 1.045 99 S CB 0.199 63.336 63.200 -0.105 0.000 1.208 99 S HN 0.930 nan 8.310 nan 0.000 0.523 100 V N 6.370 126.231 119.914 -0.088 0.000 2.324 100 V HA -0.218 3.869 4.120 -0.054 0.000 0.250 100 V C 2.795 178.824 176.094 -0.109 0.000 1.060 100 V CA 2.352 64.545 62.300 -0.177 0.000 1.042 100 V CB -0.822 31.008 31.823 0.012 0.000 0.650 100 V HN 0.859 nan 8.190 nan 0.000 0.450 101 R N -0.062 120.448 120.500 0.017 0.000 2.117 101 R HA -0.234 4.074 4.340 -0.054 0.000 0.243 101 R C 1.936 177.996 176.300 -0.399 0.000 1.143 101 R CA 2.314 58.145 56.100 -0.448 0.000 0.968 101 R CB -0.366 29.646 30.300 -0.480 0.000 0.863 101 R HN 0.567 nan 8.270 nan 0.000 0.444 102 D N -0.052 120.197 120.400 -0.252 0.000 2.183 102 D HA -0.030 4.577 4.640 -0.054 0.000 0.205 102 D C 2.056 178.210 176.300 -0.244 0.000 0.962 102 D CA 0.885 54.759 54.000 -0.210 0.000 0.849 102 D CB 0.012 40.729 40.800 -0.138 0.000 0.978 102 D HN 0.296 nan 8.370 nan 0.000 0.488 103 I N 1.290 121.680 120.570 -0.300 0.000 2.127 103 I HA -0.273 3.865 4.170 -0.054 0.000 0.241 103 I C 2.422 178.333 176.117 -0.343 0.000 1.075 103 I CA 1.159 62.240 61.300 -0.364 0.000 1.334 103 I CB -0.477 37.193 38.000 -0.551 0.000 1.040 103 I HN -0.046 nan 8.210 nan 0.000 0.405 104 T N 0.764 115.116 114.554 -0.336 0.000 2.684 104 T HA -0.251 4.067 4.350 -0.054 0.000 0.267 104 T C 1.951 176.509 174.700 -0.237 0.000 1.036 104 T CA 1.611 63.589 62.100 -0.203 0.000 1.148 104 T CB -0.263 68.488 68.868 -0.194 0.000 0.863 104 T HN 0.333 nan 8.240 nan 0.000 0.436 105 K N 0.747 120.969 120.400 -0.297 0.000 2.032 105 K HA -0.121 4.166 4.320 -0.054 0.000 0.209 105 K C 2.223 178.689 176.600 -0.224 0.000 1.048 105 K CA 1.216 57.361 56.287 -0.237 0.000 0.927 105 K CB -0.287 32.066 32.500 -0.244 0.000 0.712 105 K HN 0.186 nan 8.250 nan 0.000 0.441 106 I N 2.010 122.437 120.570 -0.237 0.000 2.163 106 I HA -0.273 3.865 4.170 -0.054 0.000 0.243 106 I C 2.446 178.325 176.117 -0.396 0.000 1.085 106 I CA 1.259 62.398 61.300 -0.268 0.000 1.347 106 I CB -0.825 37.073 38.000 -0.169 0.000 1.044 106 I HN 0.228 nan 8.210 nan 0.000 0.408 107 I N 0.217 120.565 120.570 -0.371 0.000 2.264 107 I HA -0.319 3.818 4.170 -0.054 0.000 0.248 107 I C 2.477 178.399 176.117 -0.325 0.000 1.111 107 I CA 1.210 62.238 61.300 -0.454 0.000 1.382 107 I CB -0.314 37.282 38.000 -0.672 0.000 1.060 107 I HN 0.177 nan 8.210 nan 0.000 0.418 108 L N -0.048 121.025 121.223 -0.250 0.000 2.109 108 L HA -0.158 4.149 4.340 -0.054 0.000 0.207 108 L C 2.556 179.310 176.870 -0.194 0.000 1.086 108 L CA 1.109 55.855 54.840 -0.158 0.000 0.760 108 L CB -0.543 41.480 42.059 -0.060 0.000 0.910 108 L HN 0.228 nan 8.230 nan 0.000 0.437 109 E N -0.047 119.983 120.200 -0.284 0.000 2.070 109 E HA -0.288 4.030 4.350 -0.054 0.000 0.197 109 E C 2.065 178.410 176.600 -0.425 0.000 1.004 109 E CA 1.858 58.049 56.400 -0.348 0.000 0.805 109 E CB -0.191 29.228 29.700 -0.469 0.000 0.744 109 E HN 0.388 nan 8.360 nan 0.000 0.451 110 F N 1.490 120.975 119.950 -0.774 0.000 2.069 110 F HA -0.217 4.277 4.527 -0.055 0.000 0.298 110 F C 2.120 177.754 175.800 -0.277 0.000 1.113 110 F CA 1.469 59.106 58.000 -0.605 0.000 1.214 110 F CB -0.362 38.328 39.000 -0.518 0.000 0.978 110 F HN -0.069 nan 8.300 nan 0.000 0.474 111 I N 0.080 120.450 120.570 -0.334 0.000 2.264 111 I HA -0.326 3.812 4.170 -0.054 0.000 0.248 111 I C 2.358 178.308 176.117 -0.280 0.000 1.111 111 I CA 1.243 62.324 61.300 -0.364 0.000 1.382 111 I CB -0.486 37.409 38.000 -0.176 0.000 1.060 111 I HN 0.242 nan 8.210 nan 0.000 0.418 112 L N 0.177 121.266 121.223 -0.224 0.000 2.141 112 L HA -0.192 4.116 4.340 -0.054 0.000 0.209 112 L C 2.759 179.515 176.870 -0.190 0.000 1.094 112 L CA 1.551 56.285 54.840 -0.178 0.000 0.763 112 L CB -0.540 41.405 42.059 -0.190 0.000 0.908 112 L HN 0.359 nan 8.230 nan 0.000 0.437 113 S N -0.071 115.491 115.700 -0.229 0.000 2.423 113 S HA -0.062 4.376 4.470 -0.054 0.000 0.231 113 S C 1.013 175.504 174.600 -0.182 0.000 1.014 113 S CA 0.004 58.105 58.200 -0.165 0.000 0.965 113 S CB -0.637 62.505 63.200 -0.096 0.000 0.785 113 S HN 0.242 nan 8.310 nan 0.000 0.495 114 I N 3.428 123.818 120.570 -0.300 0.000 2.741 114 I HA -0.017 4.121 4.170 -0.054 0.000 0.288 114 I C 0.547 176.586 176.117 -0.131 0.000 1.192 114 I CA 0.080 61.200 61.300 -0.300 0.000 1.426 114 I CB 0.130 37.885 38.000 -0.408 0.000 1.367 114 I HN 0.291 nan 8.210 nan 0.000 0.563 115 D N 10.330 130.673 120.400 -0.094 0.000 2.434 115 D HA -0.002 4.605 4.640 -0.054 0.000 0.252 115 D C -1.311 174.988 176.300 -0.002 0.000 1.185 115 D CA -1.340 52.668 54.000 0.015 0.000 0.886 115 D CB 1.358 42.260 40.800 0.169 0.000 1.148 115 D HN 0.295 nan 8.370 nan 0.000 0.483 116 P HA -0.173 nan 4.420 nan 0.000 0.218 116 P C 0.854 178.254 177.300 0.166 0.000 1.146 116 P CA 0.867 64.086 63.100 0.197 0.000 0.813 116 P CB 0.281 32.071 31.700 0.150 0.000 0.778 117 N N -1.028 117.737 118.700 0.109 0.000 2.443 117 N HA -0.185 4.522 4.740 -0.054 0.000 0.184 117 N C 1.761 177.256 175.510 -0.026 0.000 1.037 117 N CA 0.686 53.815 53.050 0.133 0.000 0.896 117 N CB -0.678 37.972 38.487 0.271 0.000 0.959 117 N HN 0.311 nan 8.380 nan 0.000 0.442 118 Y N 1.015 120.965 120.300 -0.585 0.000 2.181 118 Y HA -0.244 4.273 4.550 -0.055 0.000 0.288 118 Y C 1.394 176.964 175.900 -0.550 0.000 1.146 118 Y CA 1.570 59.047 58.100 -1.038 0.000 1.164 118 Y CB -0.450 37.184 38.460 -1.376 0.000 0.982 118 Y HN -0.003 nan 8.280 nan 0.000 0.515 119 Y N -0.163 120.090 120.300 -0.078 0.000 2.578 119 Y HA 0.006 4.524 4.550 -0.054 0.000 0.297 119 Y C 1.629 177.475 175.900 -0.091 0.000 1.176 119 Y CA 0.502 58.535 58.100 -0.112 0.000 1.315 119 Y CB -0.229 38.224 38.460 -0.011 0.000 1.031 119 Y HN 0.169 nan 8.280 nan 0.000 0.524 120 L N -1.021 120.244 121.223 0.070 0.000 2.590 120 L HA 0.016 4.323 4.340 -0.054 0.000 0.227 120 L C 1.829 178.786 176.870 0.145 0.000 1.099 120 L CA 0.138 55.084 54.840 0.177 0.000 0.872 120 L CB -0.192 41.998 42.059 0.218 0.000 1.088 120 L HN 0.225 nan 8.230 nan 0.000 0.479 121 Q N 1.031 120.850 119.800 0.032 0.000 1.857 121 Q HA -0.101 4.207 4.340 -0.054 0.000 0.237 121 Q C 0.263 176.258 176.000 -0.009 0.000 1.004 121 Q CA 1.346 57.164 55.803 0.025 0.000 0.881 121 Q CB -0.006 28.732 28.738 -0.000 0.000 0.946 121 Q HN 0.248 nan 8.270 nan 0.000 0.421 122 K N 1.058 121.417 120.400 -0.069 0.000 2.307 122 K HA 0.449 4.737 4.320 -0.054 0.000 0.263 122 K C -1.382 175.092 176.600 -0.211 0.000 0.973 122 K CA -0.275 55.941 56.287 -0.118 0.000 0.846 122 K CB 2.265 34.716 32.500 -0.081 0.000 1.100 122 K HN -0.019 nan 8.250 nan 0.000 0.438 123 V N 2.932 122.720 119.914 -0.211 0.000 2.540 123 V HA 0.236 4.323 4.120 -0.054 0.000 0.302 123 V C -0.006 175.896 176.094 -0.321 0.000 1.035 123 V CA -1.056 61.138 62.300 -0.177 0.000 0.873 123 V CB 1.799 33.668 31.823 0.077 0.000 0.992 123 V HN 0.626 nan 8.190 nan 0.000 0.428 124 K N 6.578 126.776 120.400 -0.336 0.000 2.378 124 K HA 0.274 4.562 4.320 -0.054 0.000 0.288 124 K C -2.472 174.082 176.600 -0.076 0.000 1.057 124 K CA -1.196 54.936 56.287 -0.258 0.000 0.971 124 K CB 0.726 33.127 32.500 -0.166 0.000 0.975 124 K HN 0.356 nan 8.250 nan 0.000 0.475 125 P HA 0.015 nan 4.420 nan 0.000 0.272 125 P C -0.416 176.902 177.300 0.031 0.000 1.230 125 P CA -0.131 62.990 63.100 0.036 0.000 0.788 125 P CB 1.053 32.792 31.700 0.064 0.000 0.949 126 A N 2.357 125.194 122.820 0.030 0.000 2.119 126 A HA 0.093 4.381 4.320 -0.054 0.000 0.217 126 A C 0.873 178.474 177.584 0.027 0.000 1.153 126 A CA 1.077 53.130 52.037 0.026 0.000 0.692 126 A CB -0.744 18.272 19.000 0.028 0.000 0.799 126 A HN 0.608 nan 8.150 nan 0.000 0.458 127 I N -0.281 120.309 120.570 0.033 0.000 2.750 127 I HA 0.259 4.397 4.170 -0.054 0.000 0.283 127 I C -1.043 175.093 176.117 0.033 0.000 1.464 127 I CA -0.787 60.530 61.300 0.029 0.000 1.093 127 I CB 1.029 39.041 38.000 0.020 0.000 1.417 127 I HN 0.434 nan 8.210 nan 0.000 0.424 128 R N 4.242 124.762 120.500 0.034 0.000 2.810 128 R HA 0.695 5.002 4.340 -0.054 0.000 0.245 128 R C -0.025 176.288 176.300 0.022 0.000 1.168 128 R CA -0.708 55.413 56.100 0.036 0.000 1.096 128 R CB 1.188 31.518 30.300 0.050 0.000 1.259 128 R HN 0.457 nan 8.270 nan 0.000 0.518 135 P HA 0.725 nan 4.420 nan 0.000 0.341 135 P C -0.416 176.880 177.300 -0.006 0.000 1.349 135 P CA -0.085 63.012 63.100 -0.005 0.000 0.830 135 P CB 0.051 31.749 31.700 -0.004 0.000 1.986 136 E N -1.621 118.576 120.200 -0.005 0.000 2.386 136 E HA -0.087 4.231 4.350 -0.054 0.000 0.263 136 E C -1.510 175.086 176.600 -0.006 0.000 1.080 136 E CA 0.248 56.645 56.400 -0.005 0.000 0.761 136 E CB -1.921 27.776 29.700 -0.005 0.000 1.311 136 E HN 0.379 nan 8.360 nan 0.000 0.396 137 L N 0.843 122.063 121.223 -0.005 0.000 2.331 137 L HA 0.613 4.920 4.340 -0.054 0.000 0.275 137 L C 0.567 177.435 176.870 -0.003 0.000 1.022 137 L CA -1.205 53.631 54.840 -0.006 0.000 0.812 137 L CB 1.315 43.370 42.059 -0.006 0.000 1.257 137 L HN 0.146 nan 8.230 nan 0.000 0.435 138 I N 1.932 122.500 120.570 -0.003 0.000 2.307 138 I HA 0.342 4.479 4.170 -0.054 0.000 0.289 138 I C 0.124 176.242 176.117 0.001 0.000 1.021 138 I CA 0.009 61.308 61.300 -0.001 0.000 1.224 138 I CB 1.093 39.093 38.000 -0.000 0.000 1.376 138 I HN 0.626 nan 8.210 nan 0.000 0.470 139 S N 4.119 119.821 115.700 0.002 0.000 2.732 139 S HA 0.681 5.119 4.470 -0.054 0.000 0.293 139 S C 0.955 175.559 174.600 0.006 0.000 1.159 139 S CA -0.192 58.011 58.200 0.005 0.000 0.847 139 S CB 1.639 64.841 63.200 0.005 0.000 1.169 139 S HN 0.612 nan 8.310 nan 0.000 0.501 140 A N 0.729 123.553 122.820 0.007 0.000 1.985 140 A HA 0.088 4.375 4.320 -0.054 0.000 0.223 140 A C 1.620 179.207 177.584 0.005 0.000 1.189 140 A CA 1.967 54.008 52.037 0.007 0.000 0.658 140 A CB -1.602 17.402 19.000 0.008 0.000 0.820 140 A HN 1.741 nan 8.150 nan 0.000 0.464 141 A N -0.184 122.638 122.820 0.004 0.000 3.056 141 A HA 0.546 4.834 4.320 -0.054 0.000 0.274 141 A C 0.177 177.763 177.584 0.002 0.000 1.661 141 A CA 0.206 52.245 52.037 0.003 0.000 1.363 141 A CB -0.546 18.455 19.000 0.002 0.000 1.139 141 A HN 0.297 nan 8.150 nan 0.000 0.598 142 S N 0.759 116.461 115.700 0.003 0.000 2.387 142 S HA 0.254 4.691 4.470 -0.054 0.000 0.211 142 S C 0.086 174.687 174.600 0.002 0.000 1.055 142 S CA -0.348 57.853 58.200 0.002 0.000 1.133 142 S CB 0.696 63.898 63.200 0.002 0.000 1.235 142 S HN 0.917 nan 8.310 nan 0.000 0.425 143 T N 1.389 115.944 114.554 0.002 0.000 2.854 143 T HA 0.111 4.429 4.350 -0.054 0.000 0.336 143 T C -1.825 172.876 174.700 0.002 0.000 1.095 143 T CA -0.343 61.759 62.100 0.002 0.000 1.118 143 T CB 0.005 68.874 68.868 0.001 0.000 1.025 143 T HN 0.165 nan 8.240 nan 0.000 0.549 144 P HA 0.003 nan 4.420 nan 0.000 0.218 144 P C 1.668 178.969 177.300 0.002 0.000 1.149 144 P CA 1.382 64.483 63.100 0.003 0.000 0.817 144 P CB -0.311 31.391 31.700 0.003 0.000 0.785 145 A N 0.130 122.951 122.820 0.002 0.000 1.835 145 A HA -0.241 4.046 4.320 -0.054 0.000 0.215 145 A C 2.397 179.982 177.584 0.001 0.000 1.199 145 A CA 1.922 53.960 52.037 0.001 0.000 0.615 145 A CB -1.418 17.583 19.000 0.001 0.000 0.838 145 A HN -0.023 nan 8.150 nan 0.000 0.444 146 R N -1.123 119.377 120.500 0.001 0.000 2.159 146 R HA -0.190 4.117 4.340 -0.054 0.000 0.252 146 R C 2.272 178.572 176.300 0.001 0.000 1.144 146 R CA 2.450 58.550 56.100 0.001 0.000 0.961 146 R CB -0.732 29.568 30.300 0.001 0.000 0.877 146 R HN 0.586 nan 8.270 nan 0.000 0.444 147 T N 0.737 115.292 114.554 0.001 0.000 2.821 147 T HA -0.092 4.225 4.350 -0.054 0.000 0.267 147 T C 1.721 176.421 174.700 0.001 0.000 1.046 147 T CA 1.310 63.411 62.100 0.001 0.000 1.139 147 T CB -0.063 68.806 68.868 0.002 0.000 0.871 147 T HN 0.158 nan 8.240 nan 0.000 0.454 148 L N 0.154 121.378 121.223 0.001 0.000 2.072 148 L HA 0.026 4.334 4.340 -0.054 0.000 0.205 148 L C 2.935 179.806 176.870 0.000 0.000 1.079 148 L CA 0.929 55.769 54.840 0.001 0.000 0.752 148 L CB -0.411 41.648 42.059 0.001 0.000 0.906 148 L HN 0.007 nan 8.230 nan 0.000 0.436 149 R N 0.389 120.890 120.500 0.000 0.000 2.080 149 R HA -0.151 4.157 4.340 -0.054 0.000 0.236 149 R C 2.252 178.551 176.300 -0.001 0.000 1.137 149 R CA 1.678 57.778 56.100 -0.000 0.000 0.943 149 R CB -0.871 29.429 30.300 -0.000 0.000 0.846 149 R HN 0.363 nan 8.270 nan 0.000 0.431 150 I N 1.185 121.754 120.570 -0.001 0.000 2.091 150 I HA -0.326 3.811 4.170 -0.054 0.000 0.239 150 I C 2.363 178.479 176.117 -0.002 0.000 1.061 150 I CA 1.455 62.755 61.300 -0.001 0.000 1.317 150 I CB -0.448 37.551 38.000 -0.001 0.000 1.031 150 I HN 0.086 nan 8.210 nan 0.000 0.401 151 L N 0.455 121.677 121.223 -0.001 0.000 2.263 151 L HA -0.242 4.065 4.340 -0.054 0.000 0.216 151 L C 2.672 179.542 176.870 -0.001 0.000 1.111 151 L CA 1.204 56.043 54.840 -0.001 0.000 0.773 151 L CB -0.838 41.221 42.059 -0.000 0.000 0.906 151 L HN 0.285 nan 8.230 nan 0.000 0.439 152 A N 0.942 123.761 122.820 -0.001 0.000 1.840 152 A HA -0.180 4.107 4.320 -0.054 0.000 0.214 152 A C 2.403 179.986 177.584 -0.001 0.000 1.198 152 A CA 1.418 53.454 52.037 -0.001 0.000 0.608 152 A CB -0.518 18.482 19.000 -0.001 0.000 0.839 152 A HN 0.475 nan 8.150 nan 0.000 0.443 153 R N -0.435 120.064 120.500 -0.002 0.000 2.339 153 R HA 0.037 4.345 4.340 -0.054 0.000 0.199 153 R C 1.773 178.071 176.300 -0.003 0.000 1.018 153 R CA 1.317 57.416 56.100 -0.002 0.000 1.036 153 R CB -0.238 30.060 30.300 -0.002 0.000 0.899 153 R HN 0.502 nan 8.270 nan 0.000 0.473 154 R N -0.068 120.431 120.500 -0.003 0.000 2.307 154 R HA 0.170 4.478 4.340 -0.054 0.000 0.200 154 R C 1.540 177.838 176.300 -0.003 0.000 0.893 154 R CA -0.015 56.083 56.100 -0.003 0.000 1.042 154 R CB 0.226 30.524 30.300 -0.004 0.000 1.059 154 R HN 0.286 nan 8.270 nan 0.000 0.530 155 L N 0.507 121.728 121.223 -0.003 0.000 2.145 155 L HA 0.036 4.343 4.340 -0.054 0.000 0.201 155 L C 2.070 178.939 176.870 -0.002 0.000 1.075 155 L CA 0.771 55.609 54.840 -0.002 0.000 0.773 155 L CB -0.107 41.951 42.059 -0.002 0.000 0.936 155 L HN -0.013 nan 8.230 nan 0.000 0.451 156 K N -0.002 120.397 120.400 -0.002 0.000 2.152 156 K HA -0.197 4.091 4.320 -0.054 0.000 0.206 156 K C 1.935 178.534 176.600 -0.002 0.000 1.048 156 K CA 1.410 57.695 56.287 -0.002 0.000 0.933 156 K CB -0.077 32.422 32.500 -0.002 0.000 0.721 156 K HN 0.496 nan 8.250 nan 0.000 0.447 157 Q N -0.537 119.262 119.800 -0.003 0.000 2.259 157 Q HA 0.045 4.352 4.340 -0.054 0.000 0.201 157 Q C 0.856 176.854 176.000 -0.003 0.000 0.938 157 Q CA 0.163 55.965 55.803 -0.003 0.000 0.872 157 Q CB 0.649 29.385 28.738 -0.003 0.000 0.971 157 Q HN -0.001 nan 8.270 nan 0.000 0.494 158 S N -1.447 114.251 115.700 -0.004 0.000 2.664 158 S HA 0.462 4.900 4.470 -0.054 0.000 0.304 158 S C 0.963 175.561 174.600 -0.004 0.000 1.099 158 S CA -0.255 57.943 58.200 -0.004 0.000 1.003 158 S CB 1.473 64.670 63.200 -0.005 0.000 1.092 158 S HN 0.283 nan 8.310 nan 0.000 0.525 159 G N 1.530 110.328 108.800 -0.004 0.000 2.440 159 G HA2 -0.082 3.845 3.960 -0.054 0.000 0.218 159 G HA3 -0.082 3.845 3.960 -0.054 0.000 0.218 159 G C 0.952 175.850 174.900 -0.003 0.000 1.154 159 G CA 1.361 46.459 45.100 -0.003 0.000 0.767 159 G HN 0.960 nan 8.290 nan 0.000 0.552 160 S N -2.688 113.009 115.700 -0.004 0.000 3.986 160 S HA 0.547 4.985 4.470 -0.054 0.000 0.228 160 S C 0.649 175.247 174.600 -0.004 0.000 1.044 160 S CA 0.779 58.977 58.200 -0.004 0.000 1.556 160 S CB 1.337 64.534 63.200 -0.004 0.000 1.056 160 S HN 0.064 nan 8.310 nan 0.000 0.715 161 T N 0.196 114.748 114.554 -0.004 0.000 3.403 161 T HA 0.492 4.809 4.350 -0.054 0.000 0.308 161 T C -0.838 173.859 174.700 -0.005 0.000 0.952 161 T CA -0.119 61.978 62.100 -0.004 0.000 0.970 161 T CB -0.342 68.524 68.868 -0.003 0.000 1.189 161 T HN 0.461 nan 8.240 nan 0.000 0.528 162 V N 1.199 121.109 119.914 -0.007 0.000 3.166 162 V HA 0.755 4.842 4.120 -0.054 0.000 0.317 162 V C -0.072 176.015 176.094 -0.011 0.000 1.136 162 V CA -0.924 61.370 62.300 -0.009 0.000 1.035 162 V CB 1.936 33.753 31.823 -0.009 0.000 1.110 162 V HN 0.187 nan 8.190 nan 0.000 0.450 163 L N 0.069 121.284 121.223 -0.014 0.000 2.876 163 L HA 0.662 4.969 4.340 -0.054 0.000 0.227 163 L C -0.672 176.188 176.870 -0.017 0.000 2.036 163 L CA -0.684 54.147 54.840 -0.015 0.000 2.532 163 L CB 0.420 42.469 42.059 -0.016 0.000 2.567 163 L HN 0.724 nan 8.230 nan 0.000 0.601 164 K N -0.100 120.288 120.400 -0.020 0.000 2.259 164 K HA 0.773 5.061 4.320 -0.054 0.000 0.249 164 K C -1.091 175.491 176.600 -0.030 0.000 0.942 164 K CA -0.718 55.556 56.287 -0.022 0.000 0.816 164 K CB 1.774 34.263 32.500 -0.019 0.000 1.155 164 K HN 0.425 nan 8.250 nan 0.000 0.428 173 Q N 1.612 121.385 119.800 -0.045 0.000 2.296 173 Q HA 0.207 4.515 4.340 -0.054 0.000 0.263 173 Q C -0.585 175.373 176.000 -0.070 0.000 1.026 173 Q CA 1.211 56.975 55.803 -0.066 0.000 0.912 173 Q CB 0.913 29.595 28.738 -0.093 0.000 1.198 173 Q HN 0.785 nan 8.270 nan 0.000 0.407 174 D N 0.965 121.333 120.400 -0.053 0.000 2.502 174 D HA 0.058 4.665 4.640 -0.054 0.000 0.232 174 D C -0.275 176.028 176.300 0.005 0.000 1.137 174 D CA -0.209 53.778 54.000 -0.021 0.000 0.827 174 D CB -0.019 40.775 40.800 -0.009 0.000 1.141 174 D HN 0.372 nan 8.370 nan 0.000 0.517 175 L N 1.744 122.954 121.223 -0.021 0.000 2.827 175 L HA 0.015 4.323 4.340 -0.054 0.000 0.280 175 L C -1.014 175.950 176.870 0.157 0.000 1.122 175 L CA 0.740 55.596 54.840 0.027 0.000 1.044 175 L CB -0.654 41.402 42.059 -0.006 0.000 1.402 175 L HN 0.276 nan 8.230 nan 0.000 0.467 176 Y N 2.294 122.575 120.300 -0.030 0.000 1.950 176 Y HA 0.123 4.640 4.550 -0.054 0.000 0.310 176 Y C -0.127 175.742 175.900 -0.052 0.000 1.174 176 Y CA -1.114 56.969 58.100 -0.028 0.000 1.758 176 Y CB 0.007 38.454 38.460 -0.022 0.000 1.271 176 Y HN 0.258 nan 8.280 nan 0.000 0.376 177 L N 2.147 123.368 121.223 -0.004 0.000 2.517 177 L HA 0.218 4.525 4.340 -0.054 0.000 0.294 177 L C 0.726 177.466 176.870 -0.216 0.000 1.264 177 L CA 0.877 55.627 54.840 -0.150 0.000 0.839 177 L CB 0.298 42.293 42.059 -0.107 0.000 1.098 177 L HN 0.584 nan 8.230 nan 0.000 0.525 178 S N 0.455 115.853 115.700 -0.504 0.000 2.562 178 S HA 0.730 5.167 4.470 -0.054 0.000 0.274 178 S C -1.153 173.098 174.600 -0.583 0.000 1.160 178 S CA -0.577 57.419 58.200 -0.339 0.000 0.933 178 S CB 0.638 63.744 63.200 -0.157 0.000 1.100 178 S HN 0.362 nan 8.310 nan 0.000 0.468 179 F N 1.010 120.968 119.950 0.014 0.000 2.675 179 F HA 0.774 5.268 4.527 -0.054 0.000 0.324 179 F C 0.468 176.294 175.800 0.044 0.000 1.106 179 F CA -0.596 57.418 58.000 0.023 0.000 0.970 179 F CB 2.165 41.173 39.000 0.013 0.000 1.385 179 F HN 0.568 nan 8.300 nan 0.000 0.489 180 T N -1.602 113.115 114.554 0.272 0.000 2.864 180 T HA 0.748 5.065 4.350 -0.054 0.000 0.299 180 T C -1.043 173.754 174.700 0.161 0.000 1.166 180 T CA -0.999 61.213 62.100 0.187 0.000 1.007 180 T CB 1.431 70.381 68.868 0.137 0.000 1.219 180 T HN 1.295 nan 8.240 nan 0.000 0.506 181 C N -1.163 118.220 119.300 0.138 0.000 3.306 181 C HA 0.834 5.261 4.460 -0.054 0.000 0.335 181 C C -3.151 171.909 174.990 0.117 0.000 1.382 181 C CA -1.802 57.289 59.018 0.121 0.000 1.254 181 C CB 0.323 28.129 27.740 0.109 0.000 1.555 181 C HN 0.779 nan 8.230 nan 0.000 0.463 182 P HA 0.284 nan 4.420 nan 0.000 0.268 182 P C 0.679 178.044 177.300 0.108 0.000 1.204 182 P CA 0.157 63.319 63.100 0.102 0.000 0.768 182 P CB 0.440 32.200 31.700 0.100 0.000 0.842 183 R N 1.108 121.668 120.500 0.100 0.000 2.159 183 R HA -0.149 4.158 4.340 -0.054 0.000 0.237 183 R C 0.571 176.926 176.300 0.092 0.000 1.131 183 R CA 1.187 57.348 56.100 0.102 0.000 0.982 183 R CB -0.059 30.297 30.300 0.092 0.000 0.868 183 R HN 0.500 nan 8.270 nan 0.000 0.453 184 E N 1.332 121.588 120.200 0.093 0.000 2.102 184 E HA 0.233 4.550 4.350 -0.054 0.000 0.263 184 E C -0.642 176.069 176.600 0.186 0.000 0.894 184 E CA -0.455 56.014 56.400 0.115 0.000 0.746 184 E CB 0.441 30.190 29.700 0.081 0.000 1.129 184 E HN 0.199 nan 8.360 nan 0.000 0.416 185 I N 0.243 120.933 120.570 0.200 0.000 3.237 185 I HA 0.531 4.669 4.170 -0.054 0.000 0.308 185 I C -0.536 175.676 176.117 0.158 0.000 1.093 185 I CA -1.819 59.623 61.300 0.236 0.000 1.001 185 I CB 0.819 38.911 38.000 0.153 0.000 1.245 185 I HN 0.289 nan 8.210 nan 0.000 0.485 186 L N 1.931 123.148 121.223 -0.011 0.000 2.477 186 L HA 0.265 4.573 4.340 -0.054 0.000 0.272 186 L C -0.258 176.538 176.870 -0.124 0.000 1.157 186 L CA 1.226 55.847 54.840 -0.364 0.000 0.889 186 L CB -0.007 41.896 42.059 -0.259 0.000 1.158 186 L HN 0.681 nan 8.230 nan 0.000 0.473 187 T N 6.130 120.617 114.554 -0.112 0.000 2.770 187 T HA 0.444 4.761 4.350 -0.054 0.000 0.283 187 T C -0.211 174.545 174.700 0.094 0.000 0.988 187 T CA -0.639 61.483 62.100 0.038 0.000 0.957 187 T CB 0.725 69.628 68.868 0.058 0.000 0.930 187 T HN 0.486 nan 8.240 nan 0.000 0.443 188 K N 2.914 123.363 120.400 0.081 0.000 2.207 188 K HA 0.698 4.985 4.320 -0.054 0.000 0.255 188 K C -0.730 175.914 176.600 0.073 0.000 0.941 188 K CA -0.738 55.580 56.287 0.051 0.000 0.825 188 K CB 1.972 34.514 32.500 0.069 0.000 1.119 188 K HN 0.486 nan 8.250 nan 0.000 0.430 189 I N 1.939 122.508 120.570 -0.002 0.000 2.466 189 I HA 0.346 4.484 4.170 -0.054 0.000 0.289 189 I C -0.885 175.212 176.117 -0.032 0.000 1.026 189 I CA -0.867 60.433 61.300 -0.000 0.000 1.078 189 I CB 1.790 39.770 38.000 -0.033 0.000 1.249 189 I HN 0.550 nan 8.210 nan 0.000 0.429 190 C N 6.761 126.064 119.300 0.005 0.000 2.498 190 C HA 0.856 5.284 4.460 -0.054 0.000 0.316 190 C C -0.556 174.399 174.990 -0.059 0.000 1.209 190 C CA -0.582 58.449 59.018 0.023 0.000 1.518 190 C CB 1.278 29.106 27.740 0.147 0.000 2.147 190 C HN 0.649 nan 8.230 nan 0.000 0.483 191 L N 0.096 121.264 121.223 -0.092 0.000 2.518 191 L HA 0.730 5.037 4.340 -0.054 0.000 0.257 191 L C -1.356 175.481 176.870 -0.054 0.000 0.980 191 L CA -0.619 54.096 54.840 -0.209 0.000 0.837 191 L CB 1.251 42.973 42.059 -0.561 0.000 1.410 191 L HN 0.612 nan 8.230 nan 0.000 0.410 192 F N 1.838 121.733 119.950 -0.092 0.000 2.430 192 F HA 0.552 5.057 4.527 -0.038 0.000 0.362 192 F C 0.455 176.240 175.800 -0.026 0.000 1.103 192 F CA -0.538 57.487 58.000 0.042 0.000 1.045 192 F CB 1.403 40.520 39.000 0.194 0.000 1.276 192 F HN 0.867 nan 8.300 nan 0.000 0.444 193 T N 2.557 117.295 114.554 0.307 0.000 2.916 193 T HA 0.435 4.753 4.350 -0.054 0.000 0.303 193 T C -0.188 174.711 174.700 0.332 0.000 1.025 193 T CA -0.402 61.841 62.100 0.239 0.000 1.142 193 T CB 1.008 70.005 68.868 0.216 0.000 0.947 193 T HN 0.774 nan 8.240 nan 0.000 0.544 194 R N 3.062 123.706 120.500 0.240 0.000 3.090 194 R HA 0.268 4.576 4.340 -0.054 0.000 0.279 194 R C -2.864 173.574 176.300 0.229 0.000 1.462 194 R CA -1.152 55.062 56.100 0.190 0.000 1.044 194 R CB 1.626 31.987 30.300 0.102 0.000 1.365 194 R HN 0.601 nan 8.270 nan 0.000 0.399 195 P HA 0.376 nan 4.420 nan 0.000 0.272 195 P C -0.978 176.325 177.300 0.005 0.000 1.230 195 P CA -0.285 62.879 63.100 0.105 0.000 0.788 195 P CB 1.501 33.219 31.700 0.030 0.000 0.949 196 A N 0.638 123.374 122.820 -0.140 0.000 2.610 196 A HA 0.460 4.747 4.320 -0.054 0.000 0.291 196 A C 1.095 178.500 177.584 -0.298 0.000 1.086 196 A CA 0.017 51.865 52.037 -0.315 0.000 0.677 196 A CB 0.353 18.948 19.000 -0.676 0.000 1.278 196 A HN 0.436 nan 8.150 nan 0.000 0.414 197 S N -0.150 115.410 115.700 -0.232 0.000 2.383 197 S HA 0.047 4.485 4.470 -0.054 0.000 0.229 197 S C 0.544 175.052 174.600 -0.154 0.000 1.030 197 S CA 1.817 59.927 58.200 -0.150 0.000 1.002 197 S CB -0.534 62.606 63.200 -0.101 0.000 0.829 197 S HN 1.195 nan 8.310 nan 0.000 0.467 198 Q N -2.050 117.601 119.800 -0.247 0.000 2.594 198 Q HA 0.610 4.917 4.340 -0.054 0.000 0.278 198 Q C -0.845 174.970 176.000 -0.307 0.000 0.961 198 Q CA -0.815 54.884 55.803 -0.172 0.000 0.844 198 Q CB 0.519 29.244 28.738 -0.023 0.000 1.475 198 Q HN 0.137 nan 8.270 nan 0.000 0.389 199 Y N -0.210 120.071 120.300 -0.032 0.000 2.652 199 Y HA 0.406 4.929 4.550 -0.045 0.000 0.275 199 Y C 0.944 176.779 175.900 -0.109 0.000 1.133 199 Y CA -0.069 58.000 58.100 -0.051 0.000 1.246 199 Y CB 1.161 39.596 38.460 -0.042 0.000 1.334 199 Y HN 0.465 nan 8.280 nan 0.000 0.493 200 L N -1.477 119.690 121.223 -0.093 0.000 2.920 200 L HA 0.253 4.560 4.340 -0.054 0.000 0.257 200 L C -1.144 175.398 176.870 -0.546 0.000 1.150 200 L CA 0.072 54.714 54.840 -0.330 0.000 0.959 200 L CB 0.741 42.501 42.059 -0.498 0.000 1.321 200 L HN -0.054 nan 8.230 nan 0.000 0.555 201 F N 1.224 121.089 119.950 -0.142 0.000 2.443 201 F HA 0.441 4.933 4.527 -0.057 0.000 0.369 201 F C -2.409 173.332 175.800 -0.099 0.000 1.090 201 F CA -3.041 54.719 58.000 -0.400 0.000 1.129 201 F CB 0.432 39.034 39.000 -0.665 0.000 1.367 201 F HN -0.291 nan 8.300 nan 0.000 0.465 202 P HA 0.049 nan 4.420 nan 0.000 0.265 202 P C 0.268 177.737 177.300 0.282 0.000 1.193 202 P CA 0.800 64.035 63.100 0.226 0.000 0.765 202 P CB 0.533 32.364 31.700 0.218 0.000 0.823 203 D N 0.749 121.253 120.400 0.173 0.000 2.837 203 D HA -0.188 4.420 4.640 -0.054 0.000 0.195 203 D C 1.285 177.690 176.300 0.175 0.000 1.033 203 D CA 1.866 55.960 54.000 0.157 0.000 1.021 203 D CB -1.476 39.423 40.800 0.165 0.000 1.101 203 D HN 0.534 nan 8.370 nan 0.000 0.431 204 S N -0.152 115.678 115.700 0.217 0.000 2.440 204 S HA -0.220 4.218 4.470 -0.054 0.000 0.240 204 S C 1.897 176.524 174.600 0.045 0.000 1.014 204 S CA 1.815 60.114 58.200 0.165 0.000 0.980 204 S CB -0.469 62.787 63.200 0.092 0.000 0.775 204 S HN 0.431 nan 8.310 nan 0.000 0.499 205 S N 1.987 117.708 115.700 0.036 0.000 2.469 205 S HA 0.003 4.440 4.470 -0.054 0.000 0.238 205 S C 1.540 176.144 174.600 0.007 0.000 0.998 205 S CA 0.791 58.992 58.200 0.000 0.000 0.957 205 S CB -0.414 62.780 63.200 -0.011 0.000 0.764 205 S HN 0.625 nan 8.310 nan 0.000 0.514 206 K N 1.291 121.714 120.400 0.038 0.000 2.366 206 K HA 0.097 4.385 4.320 -0.054 0.000 0.198 206 K C 0.480 177.103 176.600 0.040 0.000 1.044 206 K CA 0.126 56.439 56.287 0.043 0.000 0.973 206 K CB -0.190 32.351 32.500 0.067 0.000 0.767 206 K HN 0.307 nan 8.250 nan 0.000 0.475 207 N N 0.649 119.361 118.700 0.019 0.000 2.475 207 N HA -0.017 4.691 4.740 -0.054 0.000 0.267 207 N C 0.319 175.792 175.510 -0.062 0.000 1.169 207 N CA 0.245 53.273 53.050 -0.037 0.000 0.947 207 N CB 1.102 39.444 38.487 -0.241 0.000 1.061 207 N HN -0.121 nan 8.380 nan 0.000 0.466 208 S N 3.555 119.235 115.700 -0.034 0.000 2.383 208 S HA -0.119 4.318 4.470 -0.054 0.000 0.227 208 S C 1.073 175.638 174.600 -0.058 0.000 1.026 208 S CA 1.151 59.332 58.200 -0.033 0.000 0.981 208 S CB -0.129 63.063 63.200 -0.013 0.000 0.818 208 S HN 0.665 nan 8.310 nan 0.000 0.472 209 K N 1.443 121.792 120.400 -0.085 0.000 2.525 209 K HA 0.131 4.419 4.320 -0.054 0.000 0.192 209 K C 0.589 177.123 176.600 -0.109 0.000 1.029 209 K CA 0.300 56.531 56.287 -0.094 0.000 1.029 209 K CB 0.072 32.518 32.500 -0.090 0.000 0.814 209 K HN 0.214 nan 8.250 nan 0.000 0.503 210 K N 1.683 122.012 120.400 -0.119 0.000 2.276 210 K HA 0.035 4.323 4.320 -0.054 0.000 0.285 210 K C -1.127 175.476 176.600 0.006 0.000 1.062 210 K CA -0.333 55.901 56.287 -0.088 0.000 0.918 210 K CB 0.381 32.804 32.500 -0.128 0.000 1.055 210 K HN 0.215 nan 8.250 nan 0.000 0.477 211 H N 5.027 124.039 119.070 -0.097 0.000 2.723 211 H HA 0.167 4.691 4.556 -0.054 0.000 0.294 211 H C -0.755 174.509 175.328 -0.106 0.000 1.079 211 H CA -0.893 55.099 56.048 -0.093 0.000 1.411 211 H CB 0.468 30.174 29.762 -0.094 0.000 1.439 211 H HN 0.402 nan 8.280 nan 0.000 0.474 212 I N 6.640 127.199 120.570 -0.019 0.000 2.321 212 I HA 0.072 4.209 4.170 -0.054 0.000 0.291 212 I C -0.127 175.835 176.117 -0.258 0.000 0.998 212 I CA -0.178 61.028 61.300 -0.156 0.000 1.227 212 I CB 1.214 39.172 38.000 -0.070 0.000 1.368 212 I HN 0.466 nan 8.210 nan 0.000 0.466 213 L N 6.001 126.999 121.223 -0.375 0.000 2.417 213 L HA 0.255 4.563 4.340 -0.054 0.000 0.268 213 L C 0.497 177.289 176.870 -0.130 0.000 1.158 213 L CA -0.466 54.196 54.840 -0.297 0.000 0.819 213 L CB 0.458 42.294 42.059 -0.371 0.000 1.112 213 L HN 0.734 nan 8.230 nan 0.000 0.458 214 N N 0.499 119.159 118.700 -0.066 0.000 2.448 214 N HA 0.224 4.931 4.740 -0.054 0.000 0.274 214 N C 1.090 176.601 175.510 0.002 0.000 1.239 214 N CA -0.097 52.940 53.050 -0.021 0.000 0.982 214 N CB 0.754 39.240 38.487 -0.001 0.000 1.199 214 N HN 0.555 nan 8.380 nan 0.000 0.576 215 G N -0.537 108.277 108.800 0.024 0.000 2.529 215 G HA2 -0.355 3.572 3.960 -0.054 0.000 0.219 215 G HA3 -0.355 3.572 3.960 -0.054 0.000 0.219 215 G C 1.118 176.039 174.900 0.036 0.000 1.177 215 G CA 0.798 45.927 45.100 0.048 0.000 0.773 215 G HN 0.778 nan 8.290 nan 0.000 0.573 216 E N 0.349 120.562 120.200 0.021 0.000 2.152 216 E HA -0.076 4.241 4.350 -0.054 0.000 0.192 216 E C 2.396 178.995 176.600 -0.001 0.000 0.983 216 E CA 0.701 57.095 56.400 -0.010 0.000 0.818 216 E CB -0.047 29.671 29.700 0.031 0.000 0.758 216 E HN 0.619 nan 8.360 nan 0.000 0.467 217 E N 0.440 120.651 120.200 0.018 0.000 2.077 217 E HA -0.195 4.122 4.350 -0.054 0.000 0.193 217 E C 2.173 178.805 176.600 0.053 0.000 0.989 217 E CA 0.689 57.102 56.400 0.021 0.000 0.800 217 E CB -0.068 29.623 29.700 -0.015 0.000 0.746 217 E HN 0.125 nan 8.360 nan 0.000 0.452 218 L N 1.229 122.480 121.223 0.048 0.000 1.994 218 L HA -0.182 4.125 4.340 -0.054 0.000 0.208 218 L C 2.415 179.462 176.870 0.295 0.000 1.071 218 L CA 1.759 56.687 54.840 0.146 0.000 0.745 218 L CB -0.573 41.573 42.059 0.146 0.000 0.892 218 L HN 0.182 nan 8.230 nan 0.000 0.431 219 M N -0.869 118.837 119.600 0.177 0.000 2.089 219 M HA -0.338 4.109 4.480 -0.054 0.000 0.257 219 M C 2.170 178.533 176.300 0.104 0.000 1.071 219 M CA 2.128 57.501 55.300 0.122 0.000 1.096 219 M CB -0.204 32.358 32.600 -0.063 0.000 1.330 219 M HN 0.228 nan 8.290 nan 0.000 0.403 220 K N -0.960 119.474 120.400 0.056 0.000 2.057 220 K HA -0.213 4.075 4.320 -0.054 0.000 0.206 220 K C 1.595 178.284 176.600 0.149 0.000 1.050 220 K CA 1.857 58.175 56.287 0.052 0.000 0.935 220 K CB -0.481 32.041 32.500 0.037 0.000 0.715 220 K HN 0.533 nan 8.250 nan 0.000 0.439 221 W N 0.736 122.026 121.300 -0.017 0.000 2.315 221 W HA -0.258 4.373 4.660 -0.048 0.000 0.323 221 W C 1.624 178.114 176.519 -0.049 0.000 1.233 221 W CA 1.654 58.953 57.345 -0.077 0.000 1.267 221 W CB -0.575 28.788 29.460 -0.161 0.000 1.160 221 W HN 0.119 nan 8.180 nan 0.000 0.474 222 W N -0.035 121.436 121.300 0.285 0.000 2.363 222 W HA -0.058 4.567 4.660 -0.059 0.000 0.296 222 W C 2.641 179.173 176.519 0.022 0.000 1.212 222 W CA 1.670 59.086 57.345 0.118 0.000 1.260 222 W CB -0.992 28.578 29.460 0.183 0.000 1.131 222 W HN 0.013 nan 8.180 nan 0.000 0.530 223 G N -0.596 108.347 108.800 0.238 0.000 2.432 223 G HA2 -0.321 3.606 3.960 -0.054 0.000 0.219 223 G HA3 -0.321 3.606 3.960 -0.054 0.000 0.219 223 G C 1.246 176.186 174.900 0.066 0.000 1.135 223 G CA 0.820 45.954 45.100 0.058 0.000 0.767 223 G HN 0.297 nan 8.290 nan 0.000 0.550 224 F N 1.082 120.981 119.950 -0.086 0.000 2.206 224 F HA 0.169 4.662 4.527 -0.056 0.000 0.298 224 F C 2.375 178.103 175.800 -0.119 0.000 1.090 224 F CA 0.701 58.632 58.000 -0.115 0.000 1.323 224 F CB -0.039 38.855 39.000 -0.176 0.000 1.028 224 F HN 0.080 nan 8.300 nan 0.000 0.492 225 I N 0.108 120.580 120.570 -0.164 0.000 2.179 225 I HA -0.318 3.819 4.170 -0.054 0.000 0.242 225 I C 2.322 178.360 176.117 -0.132 0.000 1.088 225 I CA 1.208 62.349 61.300 -0.266 0.000 1.357 225 I CB -0.539 37.258 38.000 -0.339 0.000 1.051 225 I HN 0.169 nan 8.210 nan 0.000 0.409 226 L N 0.091 121.345 121.223 0.051 0.000 2.093 226 L HA -0.238 4.069 4.340 -0.054 0.000 0.208 226 L C 2.147 179.045 176.870 0.047 0.000 1.085 226 L CA 1.486 56.381 54.840 0.093 0.000 0.755 226 L CB -0.757 41.452 42.059 0.251 0.000 0.904 226 L HN 0.284 nan 8.230 nan 0.000 0.435 227 D N 0.077 120.540 120.400 0.104 0.000 2.092 227 D HA -0.195 4.413 4.640 -0.054 0.000 0.193 227 D C 2.373 178.607 176.300 -0.110 0.000 0.994 227 D CA 1.196 55.256 54.000 0.101 0.000 0.828 227 D CB 0.153 40.971 40.800 0.031 0.000 0.963 227 D HN 0.011 nan 8.370 nan 0.000 0.450 228 R N -0.125 120.193 120.500 -0.304 0.000 2.091 228 R HA -0.109 4.198 4.340 -0.054 0.000 0.238 228 R C 2.484 178.700 176.300 -0.141 0.000 1.136 228 R CA 0.714 56.639 56.100 -0.291 0.000 0.959 228 R CB -0.703 29.338 30.300 -0.431 0.000 0.856 228 R HN 0.382 nan 8.270 nan 0.000 0.437 229 L N 0.338 121.498 121.223 -0.105 0.000 2.156 229 L HA -0.096 4.211 4.340 -0.054 0.000 0.208 229 L C 2.490 179.406 176.870 0.077 0.000 1.095 229 L CA 0.659 55.501 54.840 0.005 0.000 0.770 229 L CB -0.366 41.725 42.059 0.053 0.000 0.914 229 L HN 0.136 nan 8.230 nan 0.000 0.439 230 L N -0.308 120.824 121.223 -0.151 0.000 2.017 230 L HA -0.241 4.067 4.340 -0.054 0.000 0.208 230 L C 2.470 179.216 176.870 -0.207 0.000 1.073 230 L CA 1.480 56.074 54.840 -0.409 0.000 0.745 230 L CB -0.259 41.255 42.059 -0.908 0.000 0.894 230 L HN 0.179 nan 8.230 nan 0.000 0.432 231 I N -0.420 120.096 120.570 -0.090 0.000 2.163 231 I HA -0.274 3.863 4.170 -0.054 0.000 0.240 231 I C 2.374 178.514 176.117 0.039 0.000 1.081 231 I CA 1.520 62.840 61.300 0.035 0.000 1.353 231 I CB -0.152 37.877 38.000 0.049 0.000 1.054 231 I HN 0.243 nan 8.210 nan 0.000 0.407 232 E N -0.712 119.497 120.200 0.015 0.000 2.216 232 E HA -0.082 4.236 4.350 -0.054 0.000 0.192 232 E C 1.744 178.350 176.600 0.011 0.000 0.988 232 E CA 0.874 57.282 56.400 0.014 0.000 0.834 232 E CB 0.103 29.801 29.700 -0.004 0.000 0.772 232 E HN 0.510 nan 8.360 nan 0.000 0.479 233 C N -0.397 118.919 119.300 0.028 0.000 3.559 233 C HA 0.338 4.766 4.460 -0.054 0.000 0.314 233 C C 0.251 175.097 174.990 -0.241 0.000 1.419 233 C CA -0.572 58.396 59.018 -0.083 0.000 1.775 233 C CB -0.324 27.347 27.740 -0.115 0.000 2.430 233 C HN 0.117 nan 8.230 nan 0.000 0.686 234 F N 0.457 120.354 119.950 -0.088 0.000 2.661 234 F HA 0.471 4.965 4.527 -0.054 0.000 0.347 234 F C 0.337 176.118 175.800 -0.032 0.000 1.086 234 F CA -0.650 57.301 58.000 -0.081 0.000 1.016 234 F CB 0.617 39.511 39.000 -0.176 0.000 1.368 234 F HN -0.115 nan 8.300 nan 0.000 0.505 235 Q N 0.481 120.418 119.800 0.227 0.000 2.227 235 Q HA 0.185 4.493 4.340 -0.054 0.000 0.245 235 Q C 0.450 176.564 176.000 0.189 0.000 0.926 235 Q CA -0.597 55.306 55.803 0.166 0.000 0.895 235 Q CB 0.984 29.817 28.738 0.159 0.000 1.230 235 Q HN 0.588 nan 8.270 nan 0.000 0.450 236 N N 0.781 119.581 118.700 0.167 0.000 2.609 236 N HA -0.162 4.545 4.740 -0.054 0.000 0.190 236 N C 0.136 175.745 175.510 0.165 0.000 1.157 236 N CA 0.884 54.051 53.050 0.195 0.000 0.918 236 N CB 0.064 38.617 38.487 0.111 0.000 0.978 236 N HN 0.552 nan 8.380 nan 0.000 0.448 237 D N -1.742 118.748 120.400 0.149 0.000 2.440 237 D HA 0.032 4.639 4.640 -0.054 0.000 0.216 237 D C -0.454 175.914 176.300 0.113 0.000 1.150 237 D CA -0.348 53.716 54.000 0.107 0.000 0.832 237 D CB -0.701 40.146 40.800 0.078 0.000 0.992 237 D HN -0.120 nan 8.370 nan 0.000 0.502 238 T N 0.995 115.638 114.554 0.149 0.000 2.932 238 T HA 0.011 4.328 4.350 -0.054 0.000 0.312 238 T C 0.120 174.796 174.700 -0.039 0.000 1.071 238 T CA 0.032 62.143 62.100 0.019 0.000 1.128 238 T CB 1.297 70.090 68.868 -0.124 0.000 0.984 238 T HN 0.170 nan 8.240 nan 0.000 0.549 239 Q N 1.079 120.787 119.800 -0.154 0.000 2.296 239 Q HA 0.525 4.833 4.340 -0.054 0.000 0.257 239 Q C -1.084 174.699 176.000 -0.361 0.000 0.942 239 Q CA -0.679 55.011 55.803 -0.189 0.000 0.939 239 Q CB 0.487 29.127 28.738 -0.163 0.000 1.198 239 Q HN 0.770 nan 8.270 nan 0.000 0.429 240 A N 4.974 127.551 122.820 -0.406 0.000 2.332 240 A HA 0.610 4.897 4.320 -0.054 0.000 0.300 240 A C -1.270 176.049 177.584 -0.443 0.000 1.153 240 A CA -0.821 50.756 52.037 -0.766 0.000 0.764 240 A CB 1.051 19.128 19.000 -1.539 0.000 1.174 240 A HN 0.570 nan 8.150 nan 0.000 0.467 241 K N 1.531 121.756 120.400 -0.292 0.000 2.316 241 K HA 0.678 4.965 4.320 -0.054 0.000 0.251 241 K C -1.540 175.143 176.600 0.139 0.000 0.934 241 K CA -0.628 55.625 56.287 -0.055 0.000 0.802 241 K CB 2.339 34.733 32.500 -0.177 0.000 1.171 241 K HN 0.602 nan 8.250 nan 0.000 0.426 242 L N 1.416 122.749 121.223 0.183 0.000 2.370 242 L HA 0.601 4.908 4.340 -0.054 0.000 0.266 242 L C -1.128 175.704 176.870 -0.063 0.000 1.002 242 L CA -0.421 54.480 54.840 0.102 0.000 0.818 242 L CB 1.845 43.965 42.059 0.102 0.000 1.325 242 L HN 0.666 nan 8.230 nan 0.000 0.418 243 R N 4.576 124.991 120.500 -0.142 0.000 2.510 243 R HA 0.627 4.935 4.340 -0.054 0.000 0.287 243 R C -1.882 174.314 176.300 -0.172 0.000 1.084 243 R CA -0.392 55.568 56.100 -0.234 0.000 0.934 243 R CB 1.185 31.205 30.300 -0.467 0.000 1.201 243 R HN 0.726 nan 8.270 nan 0.000 0.431 244 I N 6.154 126.665 120.570 -0.099 0.000 2.460 244 I HA 0.333 4.470 4.170 -0.054 0.000 0.277 244 I C -2.127 173.992 176.117 0.003 0.000 1.057 244 I CA -2.373 58.912 61.300 -0.026 0.000 1.179 244 I CB 1.716 39.727 38.000 0.019 0.000 1.329 244 I HN 0.373 nan 8.210 nan 0.000 0.478 245 P HA 0.020 nan 4.420 nan 0.000 0.260 245 P C 0.927 178.264 177.300 0.062 0.000 1.172 245 P CA 0.839 63.944 63.100 0.008 0.000 0.760 245 P CB 0.508 32.173 31.700 -0.058 0.000 0.773 246 G N 0.992 109.817 108.800 0.043 0.000 2.132 246 G HA2 -0.200 3.727 3.960 -0.054 0.000 0.234 246 G HA3 -0.200 3.727 3.960 -0.054 0.000 0.234 246 G C 0.000 174.935 174.900 0.059 0.000 0.989 246 G CA -0.074 45.062 45.100 0.060 0.000 0.676 246 G HN 0.571 nan 8.290 nan 0.000 0.522 247 E N -0.209 120.020 120.200 0.049 0.000 2.392 247 E HA 0.564 4.881 4.350 -0.054 0.000 0.269 247 E C -1.159 175.463 176.600 0.036 0.000 0.924 247 E CA -0.840 55.593 56.400 0.055 0.000 0.784 247 E CB 1.256 31.006 29.700 0.083 0.000 1.292 247 E HN 0.065 nan 8.360 nan 0.000 0.447 248 D N 1.560 121.981 120.400 0.035 0.000 2.264 248 D HA 0.168 4.776 4.640 -0.054 0.000 0.250 248 D C -1.744 174.564 176.300 0.015 0.000 1.113 248 D CA -1.908 52.104 54.000 0.020 0.000 0.871 248 D CB 1.617 42.425 40.800 0.013 0.000 1.167 248 D HN 0.145 nan 8.370 nan 0.000 0.447 249 P HA -0.165 nan 4.420 nan 0.000 0.217 249 P C 0.841 178.142 177.300 0.001 0.000 1.148 249 P CA 1.179 64.280 63.100 0.002 0.000 0.834 249 P CB 0.267 31.966 31.700 -0.001 0.000 0.783 250 A N -0.351 122.466 122.820 -0.004 0.000 1.898 250 A HA -0.192 4.095 4.320 -0.054 0.000 0.216 250 A C 2.277 179.843 177.584 -0.031 0.000 1.181 250 A CA 1.225 53.253 52.037 -0.016 0.000 0.620 250 A CB -0.828 18.162 19.000 -0.017 0.000 0.819 250 A HN 0.024 nan 8.150 nan 0.000 0.442 251 R N -0.135 120.351 120.500 -0.023 0.000 2.083 251 R HA -0.147 4.160 4.340 -0.054 0.000 0.237 251 R C 2.249 178.535 176.300 -0.023 0.000 1.137 251 R CA 1.875 57.949 56.100 -0.044 0.000 0.951 251 R CB -1.124 29.183 30.300 0.011 0.000 0.851 251 R HN 0.620 nan 8.270 nan 0.000 0.434 252 V N -0.982 118.968 119.914 0.060 0.000 2.358 252 V HA -0.161 3.927 4.120 -0.054 0.000 0.246 252 V C 2.279 178.414 176.094 0.069 0.000 1.047 252 V CA 1.370 63.750 62.300 0.133 0.000 1.035 252 V CB -0.724 31.148 31.823 0.082 0.000 0.658 252 V HN 0.145 nan 8.190 nan 0.000 0.452 253 R N 1.082 121.592 120.500 0.017 0.000 2.139 253 R HA -0.131 4.176 4.340 -0.054 0.000 0.243 253 R C 2.590 178.873 176.300 -0.029 0.000 1.145 253 R CA 1.841 57.943 56.100 0.003 0.000 0.976 253 R CB -0.559 29.739 30.300 -0.004 0.000 0.866 253 R HN 0.711 nan 8.270 nan 0.000 0.449 254 S N 0.090 115.739 115.700 -0.086 0.000 2.356 254 S HA -0.155 4.282 4.470 -0.054 0.000 0.223 254 S C 1.658 176.153 174.600 -0.175 0.000 1.032 254 S CA 1.225 59.328 58.200 -0.161 0.000 1.005 254 S CB -0.469 62.573 63.200 -0.263 0.000 0.867 254 S HN 0.313 nan 8.310 nan 0.000 0.449 255 Y N 2.081 122.348 120.300 -0.055 0.000 2.165 255 Y HA -0.042 4.477 4.550 -0.053 0.000 0.286 255 Y C 2.201 178.026 175.900 -0.125 0.000 1.155 255 Y CA 0.594 58.645 58.100 -0.082 0.000 1.164 255 Y CB -0.822 37.583 38.460 -0.092 0.000 0.978 255 Y HN 0.152 nan 8.280 nan 0.000 0.513 256 L N -0.497 120.738 121.223 0.020 0.000 2.191 256 L HA -0.211 4.096 4.340 -0.054 0.000 0.212 256 L C 2.288 179.131 176.870 -0.045 0.000 1.103 256 L CA 1.155 55.951 54.840 -0.074 0.000 0.769 256 L CB -0.526 41.531 42.059 -0.004 0.000 0.908 256 L HN 0.165 nan 8.230 nan 0.000 0.438 257 R N 0.106 120.592 120.500 -0.022 0.000 2.241 257 R HA -0.099 4.209 4.340 -0.054 0.000 0.224 257 R C 2.267 178.560 176.300 -0.010 0.000 1.101 257 R CA 0.916 57.007 56.100 -0.015 0.000 0.995 257 R CB -0.437 29.848 30.300 -0.025 0.000 0.870 257 R HN 0.442 nan 8.270 nan 0.000 0.463 258 G N 0.720 109.512 108.800 -0.014 0.000 2.403 258 G HA2 -0.099 3.828 3.960 -0.054 0.000 0.216 258 G HA3 -0.099 3.828 3.960 -0.054 0.000 0.216 258 G C 0.747 175.647 174.900 0.000 0.000 1.154 258 G CA -0.007 45.094 45.100 0.003 0.000 0.784 258 G HN 0.030 nan 8.290 nan 0.000 0.538 259 M N 0.571 120.134 119.600 -0.062 0.000 2.252 259 M HA 0.164 4.611 4.480 -0.054 0.000 0.333 259 M C 1.150 177.497 176.300 0.078 0.000 1.111 259 M CA 0.276 55.543 55.300 -0.054 0.000 1.140 259 M CB 0.924 33.345 32.600 -0.298 0.000 1.538 259 M HN 0.004 nan 8.290 nan 0.000 0.448 260 K N 1.507 121.990 120.400 0.138 0.000 2.262 260 K HA 0.003 4.290 4.320 -0.054 0.000 0.200 260 K C 0.049 176.777 176.600 0.214 0.000 1.049 260 K CA 0.394 56.767 56.287 0.144 0.000 0.979 260 K CB 0.122 32.693 32.500 0.119 0.000 0.773 260 K HN 0.534 nan 8.250 nan 0.000 0.474 261 Y N 2.650 123.071 120.300 0.203 0.000 2.442 261 Y HA 0.040 4.557 4.550 -0.055 0.000 0.330 261 Y C -1.840 174.198 175.900 0.230 0.000 1.129 261 Y CA -2.040 56.184 58.100 0.206 0.000 1.365 261 Y CB 1.136 39.718 38.460 0.205 0.000 1.233 261 Y HN -0.057 nan 8.280 nan 0.000 0.529 262 P HA -0.075 nan 4.420 nan 0.000 0.224 262 P C 0.804 177.883 177.300 -0.368 0.000 1.157 262 P CA 0.867 63.762 63.100 -0.342 0.000 0.799 262 P CB 0.408 31.916 31.700 -0.320 0.000 0.809 263 L N -2.700 118.060 121.223 -0.772 0.000 2.592 263 L HA 0.172 4.479 4.340 -0.054 0.000 0.227 263 L C 0.266 177.106 176.870 -0.051 0.000 1.127 263 L CA -0.709 53.925 54.840 -0.343 0.000 0.884 263 L CB -1.565 40.312 42.059 -0.303 0.000 1.065 263 L HN -0.040 nan 8.230 nan 0.000 0.457 264 W N 1.284 122.591 121.300 0.012 0.000 2.435 264 W HA 0.118 4.745 4.660 -0.055 0.000 0.337 264 W C 0.801 177.313 176.519 -0.011 0.000 1.300 264 W CA 0.509 57.884 57.345 0.050 0.000 1.298 264 W CB -0.045 29.454 29.460 0.065 0.000 1.217 264 W HN 0.185 nan 8.180 nan 0.000 0.565 265 Q N 1.157 121.080 119.800 0.205 0.000 2.496 265 Q HA 0.570 4.877 4.340 -0.054 0.000 0.286 265 Q C -0.832 175.226 176.000 0.097 0.000 1.103 265 Q CA -1.319 54.548 55.803 0.106 0.000 0.813 265 Q CB 2.091 30.845 28.738 0.027 0.000 1.444 265 Q HN 0.130 nan 8.270 nan 0.000 0.443 266 V N 0.552 120.490 119.914 0.040 0.000 2.732 266 V HA 0.702 4.790 4.120 -0.054 0.000 0.297 266 V C 0.692 176.754 176.094 -0.054 0.000 1.060 266 V CA 0.902 63.201 62.300 -0.002 0.000 1.038 266 V CB 0.577 32.392 31.823 -0.013 0.000 1.003 266 V HN 1.017 nan 8.190 nan 0.000 0.481 267 G N 4.095 112.821 108.800 -0.124 0.000 2.265 267 G HA2 0.163 4.091 3.960 -0.054 0.000 0.246 267 G HA3 0.163 4.091 3.960 -0.054 0.000 0.246 267 G C -1.355 173.389 174.900 -0.260 0.000 1.299 267 G CA -0.051 44.934 45.100 -0.191 0.000 1.117 267 G HN 1.072 nan 8.290 nan 0.000 0.485 268 D N -1.915 118.338 120.400 -0.245 0.000 2.652 268 D HA 0.584 5.192 4.640 -0.054 0.000 0.285 268 D C 0.950 177.028 176.300 -0.371 0.000 1.173 268 D CA -0.290 53.502 54.000 -0.347 0.000 0.981 268 D CB 0.948 41.574 40.800 -0.289 0.000 1.440 268 D HN 1.224 nan 8.370 nan 0.000 0.485 269 I N -2.566 117.596 120.570 -0.679 0.000 3.864 269 I HA 0.355 4.492 4.170 -0.054 0.000 0.326 269 I C -0.548 175.344 176.117 -0.374 0.000 1.444 269 I CA -0.399 60.607 61.300 -0.490 0.000 1.195 269 I CB -0.589 37.142 38.000 -0.447 0.000 1.124 269 I HN 0.226 nan 8.210 nan 0.000 0.407 270 F N -0.020 119.971 119.950 0.068 0.000 2.706 270 F HA 0.171 4.664 4.527 -0.056 0.000 0.308 270 F C 2.217 178.052 175.800 0.058 0.000 1.095 270 F CA -0.288 57.753 58.000 0.068 0.000 1.244 270 F CB 0.045 39.112 39.000 0.111 0.000 1.063 270 F HN 0.013 nan 8.300 nan 0.000 0.582 271 T N -0.056 114.608 114.554 0.184 0.000 2.427 271 T HA -0.368 3.949 4.350 -0.054 0.000 0.244 271 T C 0.924 175.688 174.700 0.107 0.000 1.325 271 T CA 2.077 64.260 62.100 0.139 0.000 1.173 271 T CB -0.795 68.113 68.868 0.067 0.000 0.859 271 T HN 0.317 nan 8.240 nan 0.000 0.415 272 S N 0.338 116.077 115.700 0.064 0.000 3.580 272 S HA -0.192 4.246 4.470 -0.054 0.000 0.472 272 S C 0.765 175.387 174.600 0.036 0.000 0.730 272 S CA 0.527 58.750 58.200 0.039 0.000 1.324 272 S CB -0.291 62.933 63.200 0.041 0.000 1.439 272 S HN 0.401 nan 8.310 nan 0.000 0.676 273 K N 2.593 123.007 120.400 0.023 0.000 2.362 273 K HA 0.013 4.301 4.320 -0.054 0.000 0.200 273 K C 0.932 177.539 176.600 0.012 0.000 1.046 273 K CA 0.939 57.238 56.287 0.021 0.000 0.952 273 K CB -0.165 32.344 32.500 0.015 0.000 0.753 273 K HN 0.889 nan 8.250 nan 0.000 0.466 274 E N 2.027 122.228 120.200 0.001 0.000 2.299 274 E HA -0.069 4.248 4.350 -0.054 0.000 0.272 274 E C -0.594 176.007 176.600 0.001 0.000 1.043 274 E CA -0.027 56.367 56.400 -0.010 0.000 0.895 274 E CB 0.098 29.780 29.700 -0.030 0.000 1.011 274 E HN 0.079 nan 8.360 nan 0.000 0.432 275 N N 3.271 121.973 118.700 0.003 0.000 2.568 275 N HA -0.192 4.515 4.740 -0.054 0.000 0.277 275 N C -1.060 174.477 175.510 0.045 0.000 1.200 275 N CA 0.836 53.902 53.050 0.027 0.000 0.702 275 N CB -1.009 37.494 38.487 0.026 0.000 0.889 275 N HN 0.374 nan 8.380 nan 0.000 0.546 276 S N 2.356 118.078 115.700 0.037 0.000 4.069 276 S HA 0.374 4.812 4.470 -0.054 0.000 0.192 276 S C -0.296 174.317 174.600 0.023 0.000 1.441 276 S CA -0.523 57.697 58.200 0.033 0.000 0.994 276 S CB -0.344 62.877 63.200 0.034 0.000 1.456 276 S HN 0.391 nan 8.310 nan 0.000 0.458 277 L N 2.495 123.726 121.223 0.013 0.000 2.470 277 L HA 0.645 4.952 4.340 -0.054 0.000 0.268 277 L C 0.692 177.472 176.870 -0.149 0.000 0.964 277 L CA -0.140 54.678 54.840 -0.036 0.000 0.839 277 L CB 1.078 43.154 42.059 0.029 0.000 1.276 277 L HN 0.304 nan 8.230 nan 0.000 0.403 278 A N 3.936 126.618 122.820 -0.231 0.000 1.859 278 A HA -0.204 4.084 4.320 -0.054 0.000 0.218 278 A C 1.910 179.190 177.584 -0.506 0.000 1.209 278 A CA 2.559 54.348 52.037 -0.412 0.000 0.639 278 A CB -0.985 17.762 19.000 -0.420 0.000 0.835 278 A HN 0.831 nan 8.150 nan 0.000 0.450 279 V N -1.366 118.233 119.914 -0.526 0.000 2.453 279 V HA -0.255 3.833 4.120 -0.054 0.000 0.252 279 V C 2.025 177.786 176.094 -0.556 0.000 1.068 279 V CA 2.196 64.135 62.300 -0.602 0.000 1.070 279 V CB -0.728 30.675 31.823 -0.699 0.000 0.664 279 V HN 0.656 nan 8.190 nan 0.000 0.461 280 Y N 0.021 120.202 120.300 -0.199 0.000 2.490 280 Y HA 0.234 4.752 4.550 -0.053 0.000 0.281 280 Y C 2.108 177.912 175.900 -0.160 0.000 1.174 280 Y CA 0.160 58.169 58.100 -0.151 0.000 1.295 280 Y CB -0.258 38.142 38.460 -0.100 0.000 1.062 280 Y HN 0.394 nan 8.280 nan 0.000 0.522 281 N N -0.841 117.769 118.700 -0.150 0.000 2.474 281 N HA 0.083 4.790 4.740 -0.054 0.000 0.224 281 N C 0.040 175.308 175.510 -0.403 0.000 1.092 281 N CA 0.229 53.172 53.050 -0.177 0.000 0.844 281 N CB 0.878 39.291 38.487 -0.124 0.000 1.381 281 N HN -0.010 nan 8.380 nan 0.000 0.458 282 I N 5.185 125.394 120.570 -0.601 0.000 2.517 282 I HA 0.121 4.259 4.170 -0.054 0.000 0.285 282 I C -1.967 173.736 176.117 -0.690 0.000 1.106 282 I CA -2.047 58.747 61.300 -0.843 0.000 1.402 282 I CB -0.075 37.345 38.000 -0.967 0.000 1.399 282 I HN -0.082 nan 8.210 nan 0.000 0.535 283 P HA 0.202 nan 4.420 nan 0.000 0.271 283 P C -0.905 175.877 177.300 -0.863 0.000 1.218 283 P CA -0.295 62.321 63.100 -0.807 0.000 0.780 283 P CB 0.933 32.137 31.700 -0.826 0.000 0.901 284 L N 3.378 124.060 121.223 -0.901 0.000 2.301 284 L HA 0.432 4.739 4.340 -0.054 0.000 0.278 284 L C 0.025 176.393 176.870 -0.836 0.000 1.022 284 L CA -0.592 53.853 54.840 -0.658 0.000 0.854 284 L CB -0.035 41.806 42.059 -0.365 0.000 1.226 284 L HN 0.226 nan 8.230 nan 0.000 0.429 285 F N 2.252 121.931 119.950 -0.451 0.000 2.450 285 F HA 0.590 5.083 4.527 -0.057 0.000 0.328 285 F C -1.866 173.730 175.800 -0.340 0.000 1.068 285 F CA -2.885 54.737 58.000 -0.630 0.000 1.007 285 F CB 0.177 38.282 39.000 -1.491 0.000 1.251 285 F HN 0.247 nan 8.300 nan 0.000 0.492 286 P HA 0.049 nan 4.420 nan 0.000 0.262 286 P C -0.525 176.861 177.300 0.142 0.000 1.182 286 P CA 0.550 63.654 63.100 0.006 0.000 0.761 286 P CB 0.214 31.879 31.700 -0.059 0.000 0.795 287 D N -0.514 119.947 120.400 0.100 0.000 2.955 287 D HA -0.220 4.387 4.640 -0.054 0.000 0.226 287 D C -0.131 176.261 176.300 0.152 0.000 1.178 287 D CA 1.417 55.488 54.000 0.119 0.000 0.808 287 D CB -1.483 39.398 40.800 0.136 0.000 1.099 287 D HN 0.476 nan 8.370 nan 0.000 0.421 288 D N -0.781 119.724 120.400 0.175 0.000 2.210 288 D HA 0.363 4.970 4.640 -0.054 0.000 0.249 288 D C -2.198 174.213 176.300 0.185 0.000 1.062 288 D CA -1.761 52.382 54.000 0.239 0.000 0.891 288 D CB 1.157 42.156 40.800 0.332 0.000 1.186 288 D HN -0.146 nan 8.370 nan 0.000 0.432 292 R N -0.626 119.976 120.500 0.170 0.000 2.132 292 R HA -0.193 4.115 4.340 -0.054 0.000 0.233 292 R C 1.891 178.358 176.300 0.278 0.000 1.125 292 R CA 2.418 58.635 56.100 0.194 0.000 0.914 292 R CB -0.647 29.756 30.300 0.171 0.000 0.845 292 R HN 0.536 nan 8.270 nan 0.000 0.431 293 F N 1.598 121.625 119.950 0.129 0.000 2.236 293 F HA -0.202 4.296 4.527 -0.049 0.000 0.302 293 F C 2.023 177.887 175.800 0.105 0.000 1.073 293 F CA 0.993 59.045 58.000 0.087 0.000 1.336 293 F CB -0.287 38.713 39.000 0.000 0.000 1.040 293 F HN 0.095 nan 8.300 nan 0.000 0.507 294 I N -0.411 120.188 120.570 0.048 0.000 2.193 294 I HA -0.277 3.861 4.170 -0.054 0.000 0.240 294 I C 2.425 178.493 176.117 -0.081 0.000 1.084 294 I CA 1.736 62.956 61.300 -0.133 0.000 1.365 294 I CB -1.520 36.402 38.000 -0.130 0.000 1.064 294 I HN 0.186 nan 8.210 nan 0.000 0.410 295 H N 1.280 120.313 119.070 -0.061 0.000 2.489 295 H HA -0.140 4.382 4.556 -0.057 0.000 0.293 295 H C 2.199 177.515 175.328 -0.020 0.000 1.066 295 H CA 1.536 57.555 56.048 -0.048 0.000 1.305 295 H CB 0.126 29.873 29.762 -0.026 0.000 1.386 295 H HN 0.352 nan 8.280 nan 0.000 0.551 296 Q N -0.225 119.577 119.800 0.003 0.000 2.079 296 Q HA -0.105 4.203 4.340 -0.054 0.000 0.200 296 Q C 2.279 178.233 176.000 -0.077 0.000 0.974 296 Q CA 1.535 57.339 55.803 0.001 0.000 0.840 296 Q CB 0.066 28.927 28.738 0.205 0.000 0.898 296 Q HN 0.508 nan 8.270 nan 0.000 0.430 297 L N 0.044 121.192 121.223 -0.124 0.000 2.156 297 L HA -0.097 4.210 4.340 -0.054 0.000 0.208 297 L C 2.497 179.265 176.870 -0.169 0.000 1.095 297 L CA 0.675 55.422 54.840 -0.156 0.000 0.770 297 L CB -0.563 41.340 42.059 -0.259 0.000 0.914 297 L HN 0.166 nan 8.230 nan 0.000 0.439 298 A N 0.387 123.081 122.820 -0.210 0.000 1.883 298 A HA -0.252 4.035 4.320 -0.054 0.000 0.217 298 A C 2.178 179.644 177.584 -0.196 0.000 1.186 298 A CA 1.941 53.855 52.037 -0.204 0.000 0.624 298 A CB -0.457 18.415 19.000 -0.213 0.000 0.822 298 A HN 0.467 nan 8.150 nan 0.000 0.444 299 E N -0.110 119.934 120.200 -0.261 0.000 2.007 299 E HA -0.217 4.100 4.350 -0.054 0.000 0.194 299 E C 1.784 178.318 176.600 -0.109 0.000 0.999 299 E CA 1.426 57.716 56.400 -0.184 0.000 0.811 299 E CB -0.319 29.263 29.700 -0.198 0.000 0.762 299 E HN 0.931 nan 8.360 nan 0.000 0.450 300 E N 1.343 121.488 120.200 -0.091 0.000 2.505 300 E HA -0.084 4.234 4.350 -0.054 0.000 0.197 300 E C -0.519 176.047 176.600 -0.056 0.000 1.111 300 E CA 0.295 56.662 56.400 -0.054 0.000 0.887 300 E CB -0.233 29.451 29.700 -0.026 0.000 0.913 300 E HN -0.012 nan 8.360 nan 0.000 0.517 301 D N 1.115 121.469 120.400 -0.078 0.000 3.205 301 D HA -0.194 4.414 4.640 -0.054 0.000 0.227 301 D C -0.049 176.212 176.300 -0.066 0.000 1.171 301 D CA 0.569 54.526 54.000 -0.073 0.000 0.929 301 D CB -0.380 40.388 40.800 -0.054 0.000 0.900 301 D HN 0.508 nan 8.370 nan 0.000 0.404 302 R N 0.325 120.773 120.500 -0.087 0.000 2.471 302 R HA 0.040 4.348 4.340 -0.054 0.000 0.326 302 R C 1.760 177.990 176.300 -0.118 0.000 0.875 302 R CA -0.278 55.774 56.100 -0.081 0.000 1.102 302 R CB 0.221 30.485 30.300 -0.060 0.000 1.749 302 R HN 0.078 nan 8.270 nan 0.000 0.487 303 L N 0.375 121.507 121.223 -0.151 0.000 2.081 303 L HA -0.171 4.137 4.340 -0.054 0.000 0.212 303 L C 1.408 178.151 176.870 -0.211 0.000 1.080 303 L CA 1.763 56.476 54.840 -0.212 0.000 0.754 303 L CB -0.491 41.430 42.059 -0.231 0.000 0.893 303 L HN 0.075 nan 8.230 nan 0.000 0.433 304 L N -0.852 120.284 121.223 -0.144 0.000 2.688 304 L HA 0.098 4.405 4.340 -0.054 0.000 0.234 304 L C 1.466 178.298 176.870 -0.064 0.000 1.192 304 L CA 0.775 55.555 54.840 -0.100 0.000 0.984 304 L CB -0.628 41.406 42.059 -0.042 0.000 1.232 304 L HN 0.203 nan 8.230 nan 0.000 0.465 305 K N -1.467 118.888 120.400 -0.075 0.000 2.538 305 K HA 0.291 4.578 4.320 -0.054 0.000 0.215 305 K C -0.045 176.531 176.600 -0.040 0.000 1.345 305 K CA -0.042 56.218 56.287 -0.044 0.000 0.985 305 K CB 1.352 33.831 32.500 -0.034 0.000 1.116 305 K HN -0.036 nan 8.250 nan 0.000 0.582 306 V N 3.609 123.482 119.914 -0.068 0.000 2.348 306 V HA 0.109 4.196 4.120 -0.054 0.000 0.270 306 V C 0.453 176.514 176.094 -0.054 0.000 1.037 306 V CA -0.774 61.498 62.300 -0.047 0.000 0.872 306 V CB 0.790 32.576 31.823 -0.062 0.000 1.002 306 V HN 0.273 nan 8.190 nan 0.000 0.464 307 S N 4.958 120.650 115.700 -0.013 0.000 2.589 307 S HA 0.247 4.684 4.470 -0.054 0.000 0.265 307 S C 1.217 175.814 174.600 -0.006 0.000 1.342 307 S CA -0.395 57.801 58.200 -0.007 0.000 1.005 307 S CB 0.869 64.085 63.200 0.027 0.000 0.909 307 S HN 0.646 nan 8.310 nan 0.000 0.555 308 L N 1.186 122.397 121.223 -0.019 0.000 2.042 308 L HA -0.139 4.168 4.340 -0.054 0.000 0.210 308 L C 2.556 179.482 176.870 0.094 0.000 1.076 308 L CA 1.814 56.628 54.840 -0.043 0.000 0.749 308 L CB -0.741 41.326 42.059 0.014 0.000 0.893 308 L HN 0.904 nan 8.230 nan 0.000 0.432 309 S N -0.606 115.189 115.700 0.158 0.000 2.356 309 S HA -0.184 4.253 4.470 -0.054 0.000 0.223 309 S C 2.000 176.736 174.600 0.228 0.000 1.032 309 S CA 1.633 59.976 58.200 0.238 0.000 1.005 309 S CB -0.249 63.046 63.200 0.159 0.000 0.867 309 S HN 0.479 nan 8.310 nan 0.000 0.449 310 S N 1.232 117.021 115.700 0.147 0.000 2.368 310 S HA -0.036 4.401 4.470 -0.054 0.000 0.224 310 S C 1.490 176.182 174.600 0.152 0.000 1.029 310 S CA 0.977 59.255 58.200 0.130 0.000 0.988 310 S CB -0.523 62.730 63.200 0.087 0.000 0.838 310 S HN 0.533 nan 8.310 nan 0.000 0.462 311 F N 1.364 121.281 119.950 -0.056 0.000 2.063 311 F HA -0.274 4.222 4.527 -0.051 0.000 0.298 311 F C 1.823 177.613 175.800 -0.017 0.000 1.105 311 F CA 1.818 59.750 58.000 -0.115 0.000 1.215 311 F CB -0.598 38.128 39.000 -0.458 0.000 0.972 311 F HN 0.267 nan 8.300 nan 0.000 0.483 312 W N 0.494 121.945 121.300 0.252 0.000 2.363 312 W HA -0.141 4.484 4.660 -0.060 0.000 0.296 312 W C 2.412 178.903 176.519 -0.045 0.000 1.212 312 W CA 1.061 58.454 57.345 0.080 0.000 1.260 312 W CB -0.457 29.093 29.460 0.149 0.000 1.131 312 W HN 0.043 nan 8.180 nan 0.000 0.530 313 I N 0.031 120.732 120.570 0.219 0.000 2.353 313 I HA -0.212 3.926 4.170 -0.054 0.000 0.248 313 I C 2.023 178.148 176.117 0.014 0.000 1.119 313 I CA 1.409 62.774 61.300 0.109 0.000 1.417 313 I CB -0.632 37.432 38.000 0.106 0.000 1.078 313 I HN 0.053 nan 8.210 nan 0.000 0.421 314 E N 0.745 120.942 120.200 -0.004 0.000 2.107 314 E HA -0.202 4.115 4.350 -0.054 0.000 0.191 314 E C 2.110 178.501 176.600 -0.348 0.000 0.982 314 E CA 0.705 57.055 56.400 -0.082 0.000 0.809 314 E CB -0.075 29.671 29.700 0.076 0.000 0.756 314 E HN 0.220 nan 8.360 nan 0.000 0.459 315 L N 1.675 122.607 121.223 -0.485 0.000 2.051 315 L HA -0.300 4.007 4.340 -0.054 0.000 0.214 315 L C 2.384 178.955 176.870 -0.497 0.000 1.076 315 L CA 1.958 56.342 54.840 -0.761 0.000 0.758 315 L CB -0.535 41.133 42.059 -0.652 0.000 0.890 315 L HN 0.078 nan 8.230 nan 0.000 0.433 316 Q N -0.279 119.347 119.800 -0.289 0.000 2.124 316 Q HA -0.143 4.165 4.340 -0.054 0.000 0.202 316 Q C 1.220 177.201 176.000 -0.030 0.000 0.977 316 Q CA 1.447 57.167 55.803 -0.138 0.000 0.850 316 Q CB -0.155 28.554 28.738 -0.049 0.000 0.901 316 Q HN 0.589 nan 8.270 nan 0.000 0.429 317 E N 0.796 120.945 120.200 -0.084 0.000 4.495 317 E HA 0.115 4.432 4.350 -0.054 0.000 0.377 317 E C -0.303 176.258 176.600 -0.064 0.000 1.395 317 E CA 0.018 56.387 56.400 -0.052 0.000 2.229 317 E CB -0.198 29.467 29.700 -0.059 0.000 1.608 317 E HN 0.351 nan 8.360 nan 0.000 0.797 318 R N 1.208 121.665 120.500 -0.071 0.000 3.022 318 R HA -0.284 4.023 4.340 -0.054 0.000 0.248 318 R C 0.598 176.877 176.300 -0.035 0.000 0.874 318 R CA 0.699 56.756 56.100 -0.071 0.000 0.626 318 R CB -2.346 27.866 30.300 -0.147 0.000 1.255 318 R HN 0.716 nan 8.270 nan 0.000 0.496 319 Q N -0.895 118.897 119.800 -0.015 0.000 1.890 319 Q HA -0.435 3.872 4.340 -0.054 0.000 0.435 319 Q C 0.689 176.677 176.000 -0.020 0.000 0.839 319 Q CA 1.954 57.748 55.803 -0.015 0.000 0.778 319 Q CB -0.843 27.875 28.738 -0.032 0.000 3.954 319 Q HN 0.550 nan 8.270 nan 0.000 0.790 320 E N -1.841 118.300 120.200 -0.098 0.000 4.217 320 E HA -0.326 3.991 4.350 -0.054 0.000 0.199 320 E C 1.124 177.503 176.600 -0.368 0.000 1.296 320 E CA 2.576 58.819 56.400 -0.263 0.000 2.222 320 E CB -1.510 28.008 29.700 -0.304 0.000 1.890 320 E HN 0.518 nan 8.360 nan 0.000 0.299 321 F N -0.167 119.757 119.950 -0.043 0.000 2.335 321 F HA 0.081 4.600 4.527 -0.014 0.000 0.296 321 F C 2.278 178.077 175.800 -0.000 0.000 1.091 321 F CA 1.098 59.095 58.000 -0.005 0.000 1.399 321 F CB -0.120 38.887 39.000 0.013 0.000 1.067 321 F HN -0.052 nan 8.300 nan 0.000 0.520 322 K N 0.856 121.341 120.400 0.142 0.000 2.211 322 K HA 0.026 4.314 4.320 -0.054 0.000 0.203 322 K C 0.916 177.541 176.600 0.041 0.000 1.050 322 K CA 1.355 57.690 56.287 0.080 0.000 0.945 322 K CB -0.249 32.279 32.500 0.048 0.000 0.732 322 K HN 0.287 nan 8.250 nan 0.000 0.451 323 L N 0.420 121.649 121.223 0.010 0.000 3.289 323 L HA 0.283 4.590 4.340 -0.054 0.000 0.291 323 L C -0.318 176.538 176.870 -0.023 0.000 1.279 323 L CA -0.484 54.352 54.840 -0.006 0.000 1.025 323 L CB 0.636 42.685 42.059 -0.018 0.000 1.413 323 L HN 0.033 nan 8.230 nan 0.000 0.593 324 S N -1.495 114.193 115.700 -0.020 0.000 2.599 324 S HA 0.700 5.138 4.470 -0.054 0.000 0.287 324 S C -0.072 174.539 174.600 0.018 0.000 1.105 324 S CA -0.752 57.430 58.200 -0.031 0.000 0.899 324 S CB 2.259 65.397 63.200 -0.104 0.000 1.100 324 S HN -0.142 nan 8.310 nan 0.000 0.482 325 V N 1.325 121.249 119.914 0.017 0.000 3.566 325 V HA 0.158 4.246 4.120 -0.054 0.000 0.301 325 V C 1.159 177.301 176.094 0.080 0.000 1.105 325 V CA -0.293 62.032 62.300 0.042 0.000 1.142 325 V CB 0.145 31.985 31.823 0.028 0.000 1.107 325 V HN 1.025 nan 8.190 nan 0.000 0.481 326 T N 2.666 117.270 114.554 0.084 0.000 2.822 326 T HA 0.189 4.506 4.350 -0.054 0.000 0.288 326 T C 0.227 175.015 174.700 0.146 0.000 0.991 326 T CA 0.401 62.564 62.100 0.106 0.000 1.176 326 T CB -0.205 68.701 68.868 0.064 0.000 0.951 326 T HN 1.020 nan 8.240 nan 0.000 0.526 327 S N 2.524 118.362 115.700 0.230 0.000 2.536 327 S HA 0.816 5.254 4.470 -0.054 0.000 0.298 327 S C -0.417 174.359 174.600 0.294 0.000 1.083 327 S CA -0.944 57.463 58.200 0.344 0.000 0.995 327 S CB 2.034 65.573 63.200 0.564 0.000 1.058 327 S HN 0.722 nan 8.310 nan 0.000 0.488 328 S N 0.603 116.441 115.700 0.231 0.000 2.548 328 S HA 0.737 5.174 4.470 -0.054 0.000 0.286 328 S C -1.011 173.460 174.600 -0.215 0.000 1.098 328 S CA -0.822 57.383 58.200 0.009 0.000 0.930 328 S CB 1.260 64.445 63.200 -0.024 0.000 1.070 328 S HN 0.846 nan 8.310 nan 0.000 0.480 329 V N 3.326 123.014 119.914 -0.376 0.000 2.328 329 V HA 0.417 4.504 4.120 -0.054 0.000 0.278 329 V C -0.228 175.744 176.094 -0.203 0.000 1.021 329 V CA -0.378 61.645 62.300 -0.462 0.000 0.838 329 V CB 0.626 32.147 31.823 -0.503 0.000 0.999 329 V HN 0.920 nan 8.190 nan 0.000 0.447 330 M N 3.701 123.229 119.600 -0.121 0.000 2.363 330 M HA 0.745 5.193 4.480 -0.054 0.000 0.343 330 M C 0.420 176.672 176.300 -0.080 0.000 1.165 330 M CA -0.144 55.142 55.300 -0.023 0.000 1.046 330 M CB 2.008 34.651 32.600 0.071 0.000 1.648 330 M HN 0.729 nan 8.290 nan 0.000 0.452 331 G N 3.057 111.781 108.800 -0.126 0.000 2.740 331 G HA2 0.760 4.687 3.960 -0.054 0.000 0.296 331 G HA3 0.760 4.687 3.960 -0.054 0.000 0.296 331 G C -1.583 173.129 174.900 -0.314 0.000 1.439 331 G CA -0.425 44.537 45.100 -0.230 0.000 1.066 331 G HN 0.675 nan 8.290 nan 0.000 0.527 332 I N 0.681 121.062 120.570 -0.315 0.000 2.730 332 I HA 0.704 4.841 4.170 -0.054 0.000 0.298 332 I C -0.381 175.547 176.117 -0.316 0.000 1.089 332 I CA -0.939 60.099 61.300 -0.436 0.000 1.041 332 I CB 2.688 40.336 38.000 -0.587 0.000 1.235 332 I HN 0.480 nan 8.210 nan 0.000 0.423 333 S N 3.099 118.605 115.700 -0.324 0.000 2.461 333 S HA 0.758 5.195 4.470 -0.054 0.000 0.245 333 S C -0.758 173.735 174.600 -0.177 0.000 1.039 333 S CA -0.132 57.950 58.200 -0.197 0.000 1.077 333 S CB 0.814 63.915 63.200 -0.165 0.000 1.171 333 S HN 1.051 nan 8.310 nan 0.000 0.433 334 G N 2.833 111.561 108.800 -0.120 0.000 2.494 334 G HA2 0.536 4.463 3.960 -0.054 0.000 0.308 334 G HA3 0.536 4.463 3.960 -0.054 0.000 0.308 334 G C -2.316 172.495 174.900 -0.147 0.000 1.263 334 G CA -0.460 44.596 45.100 -0.073 0.000 0.840 334 G HN 0.492 nan 8.290 nan 0.000 0.479 335 Y N 0.697 121.093 120.300 0.159 0.000 2.468 335 Y HA 0.581 5.099 4.550 -0.053 0.000 0.342 335 Y C 0.811 176.694 175.900 -0.029 0.000 1.021 335 Y CA -0.614 57.523 58.100 0.063 0.000 1.079 335 Y CB 2.310 40.789 38.460 0.031 0.000 1.226 335 Y HN 0.516 nan 8.280 nan 0.000 0.460 336 S N 2.518 118.177 115.700 -0.069 0.000 2.580 336 S HA 0.222 4.660 4.470 -0.054 0.000 0.274 336 S C 1.183 175.722 174.600 -0.103 0.000 1.329 336 S CA -0.782 57.232 58.200 -0.311 0.000 1.036 336 S CB 0.868 63.816 63.200 -0.420 0.000 0.919 336 S HN 0.714 nan 8.310 nan 0.000 0.515 337 L N 1.017 122.178 121.223 -0.104 0.000 1.944 337 L HA -0.128 4.179 4.340 -0.054 0.000 0.218 337 L C 1.620 178.472 176.870 -0.030 0.000 1.075 337 L CA 1.653 56.473 54.840 -0.032 0.000 0.767 337 L CB -0.743 41.302 42.059 -0.023 0.000 0.890 337 L HN 0.861 nan 8.230 nan 0.000 0.434 338 A N -0.564 122.228 122.820 -0.046 0.000 2.322 338 A HA 0.325 4.612 4.320 -0.054 0.000 0.269 338 A C -0.001 177.566 177.584 -0.028 0.000 1.094 338 A CA -0.332 51.689 52.037 -0.026 0.000 0.807 338 A CB 0.257 19.247 19.000 -0.017 0.000 1.047 338 A HN 0.294 nan 8.150 nan 0.000 0.487 339 T N 4.282 118.832 114.554 -0.006 0.000 2.769 339 T HA 0.366 4.683 4.350 -0.054 0.000 0.293 339 T C -2.350 172.353 174.700 0.005 0.000 0.931 339 T CA -0.462 61.642 62.100 0.006 0.000 1.139 339 T CB 0.135 69.015 68.868 0.020 0.000 0.881 339 T HN 0.521 nan 8.240 nan 0.000 0.532 340 P HA 0.173 nan 4.420 nan 0.000 0.269 340 P C -0.555 176.761 177.300 0.026 0.000 1.252 340 P CA -0.314 62.778 63.100 -0.014 0.000 0.780 340 P CB 0.281 31.962 31.700 -0.032 0.000 0.829 341 S N 3.468 119.190 115.700 0.037 0.000 2.413 341 S HA 0.453 4.891 4.470 -0.054 0.000 0.170 341 S C -0.754 173.916 174.600 0.116 0.000 1.294 341 S CA -0.711 57.547 58.200 0.098 0.000 1.201 341 S CB -0.270 62.985 63.200 0.092 0.000 1.328 341 S HN 0.397 nan 8.310 nan 0.000 0.418 342 L N 2.491 123.781 121.223 0.111 0.000 2.564 342 L HA 0.518 4.825 4.340 -0.054 0.000 0.259 342 L C -1.615 175.289 176.870 0.056 0.000 1.101 342 L CA -0.560 54.337 54.840 0.095 0.000 0.900 342 L CB 0.452 42.510 42.059 -0.002 0.000 1.110 342 L HN 0.575 nan 8.230 nan 0.000 0.468 343 F N 4.073 123.997 119.950 -0.044 0.000 2.504 343 F HA 0.222 4.717 4.527 -0.053 0.000 0.365 343 F C -1.516 174.263 175.800 -0.035 0.000 1.140 343 F CA -1.513 56.481 58.000 -0.010 0.000 1.077 343 F CB -0.444 38.659 39.000 0.173 0.000 1.106 343 F HN 0.298 nan 8.300 nan 0.000 0.578 344 P HA 0.052 nan 4.420 nan 0.000 0.265 344 P C -0.258 177.172 177.300 0.217 0.000 1.193 344 P CA -0.180 62.968 63.100 0.081 0.000 0.765 344 P CB 0.571 32.288 31.700 0.027 0.000 0.823 345 S N 0.861 116.696 115.700 0.227 0.000 2.614 345 S HA 0.094 4.531 4.470 -0.054 0.000 0.265 345 S C 1.575 176.292 174.600 0.194 0.000 1.303 345 S CA 0.166 58.486 58.200 0.200 0.000 1.000 345 S CB 0.394 63.695 63.200 0.167 0.000 0.935 345 S HN 0.496 nan 8.310 nan 0.000 0.551 346 S N 0.856 116.652 115.700 0.160 0.000 2.440 346 S HA -0.155 4.283 4.470 -0.054 0.000 0.240 346 S C 1.659 176.336 174.600 0.129 0.000 1.014 346 S CA 0.906 59.189 58.200 0.139 0.000 0.980 346 S CB -1.036 62.228 63.200 0.105 0.000 0.775 346 S HN 1.150 nan 8.310 nan 0.000 0.499 347 A N 1.048 123.947 122.820 0.132 0.000 2.095 347 A HA 0.160 4.448 4.320 -0.054 0.000 0.212 347 A C 1.809 179.496 177.584 0.172 0.000 1.162 347 A CA 0.689 52.797 52.037 0.119 0.000 0.753 347 A CB -0.200 18.863 19.000 0.105 0.000 0.840 347 A HN 0.456 nan 8.150 nan 0.000 0.468 348 D N -0.267 120.265 120.400 0.220 0.000 2.149 348 D HA 0.026 4.633 4.640 -0.054 0.000 0.201 348 D C 0.892 177.370 176.300 0.297 0.000 0.972 348 D CA 1.799 55.965 54.000 0.277 0.000 0.835 348 D CB 0.216 41.251 40.800 0.392 0.000 0.966 348 D HN 0.432 nan 8.370 nan 0.000 0.476 349 V N -2.210 117.860 119.914 0.259 0.000 3.114 349 V HA 0.547 4.635 4.120 -0.054 0.000 0.308 349 V C -0.905 175.302 176.094 0.188 0.000 1.168 349 V CA -1.083 61.362 62.300 0.241 0.000 1.015 349 V CB 2.840 34.837 31.823 0.290 0.000 1.050 349 V HN -0.150 nan 8.190 nan 0.000 0.433 350 I N 2.469 123.143 120.570 0.173 0.000 2.411 350 I HA 0.476 4.614 4.170 -0.054 0.000 0.284 350 I C -0.835 175.390 176.117 0.181 0.000 1.012 350 I CA -0.856 60.537 61.300 0.156 0.000 1.119 350 I CB 2.116 40.197 38.000 0.135 0.000 1.261 350 I HN 0.498 nan 8.210 nan 0.000 0.448 351 V N 7.454 127.467 119.914 0.165 0.000 2.259 351 V HA 0.267 4.354 4.120 -0.054 0.000 0.267 351 V C -2.077 174.112 176.094 0.160 0.000 1.051 351 V CA -1.679 60.717 62.300 0.161 0.000 0.830 351 V CB 0.208 32.101 31.823 0.118 0.000 1.080 351 V HN 0.576 nan 8.190 nan 0.000 0.467 352 P HA -0.013 nan 4.420 nan 0.000 0.267 352 P C 1.091 178.482 177.300 0.151 0.000 1.195 352 P CA -0.016 63.208 63.100 0.206 0.000 0.773 352 P CB 0.642 32.520 31.700 0.296 0.000 0.837 353 K N 0.834 121.313 120.400 0.131 0.000 2.209 353 K HA -0.054 4.234 4.320 -0.054 0.000 0.204 353 K C 0.392 177.052 176.600 0.100 0.000 1.048 353 K CA 1.094 57.443 56.287 0.104 0.000 0.940 353 K CB -0.077 32.477 32.500 0.089 0.000 0.729 353 K HN 0.497 nan 8.250 nan 0.000 0.451 354 S N -1.409 114.358 115.700 0.112 0.000 2.588 354 S HA 0.263 4.701 4.470 -0.054 0.000 0.269 354 S C 0.325 174.988 174.600 0.105 0.000 1.157 354 S CA -1.114 57.141 58.200 0.091 0.000 0.824 354 S CB 1.719 64.969 63.200 0.083 0.000 1.126 354 S HN 0.194 nan 8.310 nan 0.000 0.464 355 R N 0.993 121.531 120.500 0.063 0.000 2.117 355 R HA -0.155 4.153 4.340 -0.054 0.000 0.243 355 R C 1.953 178.327 176.300 0.123 0.000 1.143 355 R CA 1.983 58.126 56.100 0.070 0.000 0.968 355 R CB -0.511 29.804 30.300 0.025 0.000 0.863 355 R HN 0.795 nan 8.270 nan 0.000 0.444 356 K N 0.286 120.741 120.400 0.091 0.000 2.026 356 K HA -0.209 4.078 4.320 -0.054 0.000 0.208 356 K C 2.211 178.861 176.600 0.083 0.000 1.048 356 K CA 1.737 58.067 56.287 0.072 0.000 0.929 356 K CB -0.081 32.453 32.500 0.058 0.000 0.713 356 K HN 0.227 nan 8.250 nan 0.000 0.439 357 Q N -0.482 119.395 119.800 0.128 0.000 2.119 357 Q HA -0.175 4.133 4.340 -0.054 0.000 0.201 357 Q C 1.935 178.014 176.000 0.132 0.000 0.972 357 Q CA 1.359 57.257 55.803 0.158 0.000 0.847 357 Q CB -0.126 28.742 28.738 0.216 0.000 0.903 357 Q HN 0.329 nan 8.270 nan 0.000 0.433 358 F N 1.271 121.232 119.950 0.017 0.000 2.046 358 F HA -0.248 4.246 4.527 -0.056 0.000 0.297 358 F C 2.240 177.990 175.800 -0.084 0.000 1.123 358 F CA 1.810 59.800 58.000 -0.018 0.000 1.199 358 F CB -0.097 38.890 39.000 -0.022 0.000 0.972 358 F HN -0.023 nan 8.300 nan 0.000 0.474 359 R N 0.161 120.719 120.500 0.096 0.000 2.103 359 R HA -0.210 4.097 4.340 -0.054 0.000 0.242 359 R C 2.378 178.545 176.300 -0.221 0.000 1.142 359 R CA 1.425 57.485 56.100 -0.066 0.000 0.960 359 R CB -1.062 29.237 30.300 -0.002 0.000 0.858 359 R HN 0.441 nan 8.270 nan 0.000 0.439 360 A N 0.984 123.676 122.820 -0.213 0.000 1.930 360 A HA -0.101 4.186 4.320 -0.054 0.000 0.217 360 A C 2.145 179.407 177.584 -0.536 0.000 1.175 360 A CA 1.102 52.916 52.037 -0.372 0.000 0.627 360 A CB -0.326 18.487 19.000 -0.311 0.000 0.815 360 A HN 0.178 nan 8.150 nan 0.000 0.443 361 I N -0.927 119.412 120.570 -0.384 0.000 2.353 361 I HA -0.182 3.955 4.170 -0.054 0.000 0.248 361 I C 2.475 178.485 176.117 -0.178 0.000 1.119 361 I CA 1.422 62.587 61.300 -0.224 0.000 1.417 361 I CB -0.169 37.764 38.000 -0.111 0.000 1.078 361 I HN 0.293 nan 8.210 nan 0.000 0.421 362 K N 1.398 121.562 120.400 -0.393 0.000 2.026 362 K HA -0.261 4.027 4.320 -0.054 0.000 0.208 362 K C 2.186 178.620 176.600 -0.278 0.000 1.048 362 K CA 1.649 57.636 56.287 -0.500 0.000 0.929 362 K CB -0.026 31.983 32.500 -0.818 0.000 0.713 362 K HN -0.001 nan 8.250 nan 0.000 0.439 363 K N -0.369 119.858 120.400 -0.287 0.000 2.211 363 K HA -0.185 4.103 4.320 -0.054 0.000 0.204 363 K C 1.688 178.209 176.600 -0.131 0.000 1.047 363 K CA 1.393 57.547 56.287 -0.222 0.000 0.935 363 K CB -0.165 32.156 32.500 -0.299 0.000 0.728 363 K HN 0.165 nan 8.250 nan 0.000 0.452 364 Y N 0.144 120.394 120.300 -0.083 0.000 2.384 364 Y HA -0.158 4.359 4.550 -0.054 0.000 0.289 364 Y C 1.662 177.635 175.900 0.121 0.000 1.152 364 Y CA 1.087 59.180 58.100 -0.011 0.000 1.258 364 Y CB -0.019 38.411 38.460 -0.051 0.000 0.979 364 Y HN 0.101 nan 8.280 nan 0.000 0.549 365 I N -1.921 118.825 120.570 0.293 0.000 3.196 365 I HA -0.124 4.013 4.170 -0.054 0.000 0.248 365 I C 2.269 178.612 176.117 0.376 0.000 1.105 365 I CA 1.139 62.686 61.300 0.413 0.000 1.482 365 I CB -0.396 37.851 38.000 0.412 0.000 1.400 365 I HN 0.039 nan 8.210 nan 0.000 0.464 366 T N -1.459 113.184 114.554 0.150 0.000 3.163 366 T HA 0.027 4.345 4.350 -0.054 0.000 0.260 366 T C 1.501 176.271 174.700 0.117 0.000 1.156 366 T CA 0.932 63.071 62.100 0.065 0.000 1.072 366 T CB -0.344 68.484 68.868 -0.067 0.000 0.937 366 T HN 0.401 nan 8.240 nan 0.000 0.528 367 G N -0.212 108.669 108.800 0.136 0.000 2.921 367 G HA2 0.242 4.170 3.960 -0.054 0.000 0.213 367 G HA3 0.242 4.170 3.960 -0.054 0.000 0.213 367 G C 0.481 175.472 174.900 0.151 0.000 1.143 367 G CA -0.323 44.834 45.100 0.095 0.000 0.764 367 G HN 0.467 nan 8.290 nan 0.000 0.542 368 E N 0.781 121.135 120.200 0.257 0.000 2.421 368 E HA 0.357 4.674 4.350 -0.054 0.000 0.253 368 E C -0.311 176.391 176.600 0.169 0.000 1.277 368 E CA -0.126 56.355 56.400 0.135 0.000 0.968 368 E CB 0.436 30.108 29.700 -0.047 0.000 1.040 368 E HN 0.245 nan 8.360 nan 0.000 0.512 369 E N 0.595 120.783 120.200 -0.020 0.000 2.165 369 E HA 0.209 4.526 4.350 -0.054 0.000 0.266 369 E C -0.844 175.728 176.600 -0.046 0.000 0.889 369 E CA -0.205 56.244 56.400 0.082 0.000 0.756 369 E CB 0.910 30.638 29.700 0.048 0.000 1.131 369 E HN 0.485 nan 8.360 nan 0.000 0.411 370 Y N 1.007 121.416 120.300 0.182 0.000 2.636 370 Y HA 0.041 4.559 4.550 -0.054 0.000 0.260 370 Y C 0.882 176.961 175.900 0.297 0.000 1.177 370 Y CA -0.411 57.844 58.100 0.258 0.000 1.209 370 Y CB 0.313 38.966 38.460 0.321 0.000 1.166 370 Y HN 0.527 nan 8.280 nan 0.000 0.531 371 D N -0.693 119.874 120.400 0.278 0.000 2.371 371 D HA -0.032 4.575 4.640 -0.054 0.000 0.234 371 D C 0.370 176.805 176.300 0.225 0.000 1.049 371 D CA 0.650 54.784 54.000 0.224 0.000 0.907 371 D CB -0.348 40.533 40.800 0.136 0.000 0.891 371 D HN 0.228 nan 8.370 nan 0.000 0.531 372 T N -5.532 109.150 114.554 0.214 0.000 2.840 372 T HA 0.236 4.554 4.350 -0.054 0.000 0.317 372 T C 0.432 174.955 174.700 -0.295 0.000 1.401 372 T CA -0.945 61.202 62.100 0.078 0.000 1.028 372 T CB 1.471 70.338 68.868 -0.002 0.000 1.317 372 T HN -0.125 nan 8.240 nan 0.000 0.495 373 E N 0.143 120.053 120.200 -0.484 0.000 2.273 373 E HA -0.200 4.117 4.350 -0.054 0.000 0.198 373 E C 1.492 177.836 176.600 -0.427 0.000 1.002 373 E CA 1.289 57.221 56.400 -0.780 0.000 0.828 373 E CB 0.084 29.567 29.700 -0.362 0.000 0.747 373 E HN 0.648 nan 8.360 nan 0.000 0.491 374 E N -0.495 119.555 120.200 -0.250 0.000 2.038 374 E HA -0.194 4.123 4.350 -0.054 0.000 0.195 374 E C 2.124 178.614 176.600 -0.185 0.000 1.000 374 E CA 1.215 57.521 56.400 -0.158 0.000 0.803 374 E CB -0.435 29.205 29.700 -0.100 0.000 0.750 374 E HN 0.388 nan 8.360 nan 0.000 0.448 375 G N 1.266 109.904 108.800 -0.271 0.000 2.469 375 G HA2 -0.259 3.668 3.960 -0.054 0.000 0.219 375 G HA3 -0.259 3.668 3.960 -0.054 0.000 0.219 375 G C 1.708 176.363 174.900 -0.408 0.000 1.150 375 G CA 1.290 46.143 45.100 -0.413 0.000 0.763 375 G HN 0.376 nan 8.290 nan 0.000 0.561 376 A N 0.128 122.766 122.820 -0.303 0.000 2.014 376 A HA 0.246 4.533 4.320 -0.054 0.000 0.218 376 A C 2.351 180.031 177.584 0.160 0.000 1.163 376 A CA 0.799 52.879 52.037 0.073 0.000 0.652 376 A CB -0.179 18.912 19.000 0.152 0.000 0.808 376 A HN 0.387 nan 8.150 nan 0.000 0.449 377 I N -1.042 119.554 120.570 0.042 0.000 2.333 377 I HA -0.141 3.996 4.170 -0.054 0.000 0.246 377 I C 2.516 178.722 176.117 0.150 0.000 1.106 377 I CA 1.286 62.656 61.300 0.117 0.000 1.411 377 I CB -0.139 37.879 38.000 0.030 0.000 1.082 377 I HN 0.278 nan 8.210 nan 0.000 0.420 378 E N 1.439 121.673 120.200 0.056 0.000 2.051 378 E HA -0.204 4.113 4.350 -0.054 0.000 0.192 378 E C 2.153 178.805 176.600 0.087 0.000 0.991 378 E CA 1.746 58.171 56.400 0.041 0.000 0.799 378 E CB -0.247 29.450 29.700 -0.005 0.000 0.748 378 E HN 0.408 nan 8.360 nan 0.000 0.449 379 A N 0.068 122.986 122.820 0.163 0.000 1.892 379 A HA -0.210 4.078 4.320 -0.054 0.000 0.218 379 A C 2.254 180.019 177.584 0.302 0.000 1.188 379 A CA 1.733 53.945 52.037 0.292 0.000 0.631 379 A CB -1.085 18.197 19.000 0.471 0.000 0.822 379 A HN 0.448 nan 8.150 nan 0.000 0.447 380 F N 1.994 122.073 119.950 0.215 0.000 2.069 380 F HA -0.222 4.272 4.527 -0.055 0.000 0.298 380 F C 2.754 178.483 175.800 -0.119 0.000 1.113 380 F CA 2.695 60.713 58.000 0.030 0.000 1.214 380 F CB -0.902 38.144 39.000 0.077 0.000 0.978 380 F HN 0.359 nan 8.300 nan 0.000 0.474 381 T N -1.138 113.272 114.554 -0.241 0.000 2.674 381 T HA -0.208 4.110 4.350 -0.054 0.000 0.265 381 T C 1.871 176.338 174.700 -0.388 0.000 1.039 381 T CA 1.415 63.285 62.100 -0.384 0.000 1.150 381 T CB -0.979 67.821 68.868 -0.114 0.000 0.864 381 T HN 0.252 nan 8.240 nan 0.000 0.427 382 N N 1.443 119.955 118.700 -0.314 0.000 2.184 382 N HA -0.053 4.654 4.740 -0.054 0.000 0.190 382 N C 1.807 176.934 175.510 -0.639 0.000 1.011 382 N CA 1.055 53.788 53.050 -0.529 0.000 0.867 382 N CB -0.418 37.687 38.487 -0.638 0.000 0.993 382 N HN 0.400 nan 8.380 nan 0.000 0.433 383 I N 1.179 121.494 120.570 -0.424 0.000 2.353 383 I HA -0.182 3.955 4.170 -0.054 0.000 0.248 383 I C 2.336 178.297 176.117 -0.261 0.000 1.119 383 I CA 0.816 61.958 61.300 -0.264 0.000 1.417 383 I CB -0.351 37.602 38.000 -0.079 0.000 1.078 383 I HN 0.245 nan 8.210 nan 0.000 0.421 384 R N 0.760 120.983 120.500 -0.462 0.000 2.062 384 R HA -0.069 4.238 4.340 -0.054 0.000 0.226 384 R C 1.707 177.864 176.300 -0.239 0.000 1.125 384 R CA 1.353 57.222 56.100 -0.385 0.000 0.966 384 R CB -0.853 29.103 30.300 -0.574 0.000 0.861 384 R HN 0.078 nan 8.270 nan 0.000 0.433 385 D N 0.339 120.588 120.400 -0.252 0.000 2.170 385 D HA -0.227 4.380 4.640 -0.054 0.000 0.193 385 D C 1.583 177.827 176.300 -0.093 0.000 1.004 385 D CA 1.502 55.406 54.000 -0.159 0.000 0.860 385 D CB -0.366 40.343 40.800 -0.152 0.000 0.931 385 D HN 0.249 nan 8.370 nan 0.000 0.448 386 F N 0.915 120.728 119.950 -0.228 0.000 2.098 386 F HA -0.048 4.448 4.527 -0.052 0.000 0.294 386 F C 2.246 178.001 175.800 -0.076 0.000 1.107 386 F CA 0.907 58.828 58.000 -0.133 0.000 1.234 386 F CB -0.279 38.642 39.000 -0.133 0.000 1.002 386 F HN -0.124 nan 8.300 nan 0.000 0.472 387 L N -0.020 121.231 121.223 0.047 0.000 2.013 387 L HA -0.275 4.032 4.340 -0.054 0.000 0.212 387 L C 2.586 179.380 176.870 -0.127 0.000 1.073 387 L CA 1.165 55.989 54.840 -0.027 0.000 0.753 387 L CB -0.977 41.085 42.059 0.006 0.000 0.890 387 L HN 0.306 nan 8.230 nan 0.000 0.432 388 L N -0.143 121.006 121.223 -0.123 0.000 1.994 388 L HA -0.229 4.078 4.340 -0.054 0.000 0.208 388 L C 2.548 179.332 176.870 -0.144 0.000 1.071 388 L CA 1.897 56.667 54.840 -0.116 0.000 0.745 388 L CB -0.507 41.489 42.059 -0.105 0.000 0.892 388 L HN 0.247 nan 8.230 nan 0.000 0.431 389 L N 0.343 121.456 121.223 -0.182 0.000 1.961 389 L HA -0.149 4.159 4.340 -0.054 0.000 0.210 389 L C 2.603 179.320 176.870 -0.256 0.000 1.072 389 L CA 1.761 56.486 54.840 -0.191 0.000 0.749 389 L CB -0.626 41.328 42.059 -0.175 0.000 0.889 389 L HN 0.199 nan 8.230 nan 0.000 0.432 390 R N -1.116 119.106 120.500 -0.462 0.000 2.300 390 R HA 0.223 4.530 4.340 -0.054 0.000 0.199 390 R C 1.256 177.363 176.300 -0.322 0.000 0.920 390 R CA 0.593 56.410 56.100 -0.471 0.000 1.046 390 R CB -0.027 29.765 30.300 -0.846 0.000 0.984 390 R HN 0.478 nan 8.270 nan 0.000 0.493 391 M N -1.347 118.095 119.600 -0.263 0.000 2.268 391 M HA 0.308 4.755 4.480 -0.054 0.000 0.355 391 M C 0.296 176.551 176.300 -0.075 0.000 0.938 391 M CA 0.064 55.289 55.300 -0.125 0.000 1.025 391 M CB 0.968 33.526 32.600 -0.069 0.000 1.773 391 M HN -0.034 nan 8.290 nan 0.000 0.613 392 A N 1.721 124.485 122.820 -0.093 0.000 2.791 392 A HA -0.147 4.141 4.320 -0.054 0.000 0.292 392 A C 0.274 177.835 177.584 -0.038 0.000 1.487 392 A CA 1.328 53.329 52.037 -0.060 0.000 0.760 392 A CB -2.416 16.559 19.000 -0.042 0.000 1.031 392 A HN 0.520 nan 8.150 nan 0.000 0.503 393 T N -0.503 114.025 114.554 -0.042 0.000 2.626 393 T HA 0.814 5.131 4.350 -0.054 0.000 0.279 393 T C -0.566 174.109 174.700 -0.040 0.000 0.983 393 T CA -0.306 61.780 62.100 -0.025 0.000 1.059 393 T CB 1.379 70.246 68.868 -0.001 0.000 1.396 393 T HN 1.268 nan 8.240 nan 0.000 0.519 394 N N -0.060 118.618 118.700 -0.036 0.000 2.710 394 N HA 0.225 4.932 4.740 -0.054 0.000 0.257 394 N C -1.225 174.249 175.510 -0.060 0.000 1.140 394 N CA -0.720 52.295 53.050 -0.058 0.000 0.953 394 N CB 0.678 39.135 38.487 -0.051 0.000 1.664 394 N HN 0.602 nan 8.380 nan 0.000 0.497 395 L N 0.519 121.694 121.223 -0.080 0.000 2.536 395 L HA -0.073 4.234 4.340 -0.054 0.000 0.294 395 L C 0.867 177.675 176.870 -0.103 0.000 1.257 395 L CA 0.157 54.945 54.840 -0.086 0.000 0.850 395 L CB 0.076 42.103 42.059 -0.053 0.000 1.105 395 L HN 0.375 nan 8.230 nan 0.000 0.517 396 Q N 1.498 121.147 119.800 -0.252 0.000 2.314 396 Q HA 0.213 4.520 4.340 -0.054 0.000 0.258 396 Q C -0.116 175.875 176.000 -0.015 0.000 0.954 396 Q CA -0.159 55.521 55.803 -0.204 0.000 0.890 396 Q CB 1.458 29.923 28.738 -0.455 0.000 1.210 396 Q HN 0.719 nan 8.270 nan 0.000 0.410 397 S N 2.060 117.806 115.700 0.077 0.000 2.585 397 S HA 0.741 5.179 4.470 -0.054 0.000 0.277 397 S C -0.106 174.620 174.600 0.210 0.000 1.241 397 S CA -0.816 57.475 58.200 0.152 0.000 1.041 397 S CB 1.000 64.262 63.200 0.103 0.000 0.987 397 S HN 0.486 nan 8.310 nan 0.000 0.512 398 L N 1.770 123.153 121.223 0.265 0.000 2.386 398 L HA 0.462 4.769 4.340 -0.054 0.000 0.271 398 L C -0.591 176.423 176.870 0.240 0.000 0.993 398 L CA -0.611 54.398 54.840 0.282 0.000 0.819 398 L CB 2.614 44.902 42.059 0.382 0.000 1.294 398 L HN 0.745 nan 8.230 nan 0.000 0.414 399 T N 1.867 116.529 114.554 0.180 0.000 2.853 399 T HA 0.311 4.628 4.350 -0.054 0.000 0.317 399 T C 0.558 175.356 174.700 0.163 0.000 1.059 399 T CA -0.509 61.680 62.100 0.148 0.000 0.954 399 T CB 1.109 70.034 68.868 0.095 0.000 0.994 399 T HN 0.724 nan 8.240 nan 0.000 0.479 400 G N 2.296 111.233 108.800 0.228 0.000 2.559 400 G HA2 0.325 4.253 3.960 -0.054 0.000 0.235 400 G HA3 0.325 4.253 3.960 -0.054 0.000 0.235 400 G C 0.228 175.201 174.900 0.121 0.000 1.266 400 G CA -0.547 44.676 45.100 0.205 0.000 0.847 400 G HN 0.802 nan 8.290 nan 0.000 0.583 401 K N 0.718 121.168 120.400 0.083 0.000 3.394 401 K HA 0.319 4.606 4.320 -0.054 0.000 0.175 401 K C -0.168 176.457 176.600 0.042 0.000 1.047 401 K CA -0.644 55.678 56.287 0.057 0.000 0.814 401 K CB 0.788 33.315 32.500 0.044 0.000 0.803 401 K HN 0.343 nan 8.250 nan 0.000 0.522 402 R N 1.795 122.321 120.500 0.044 0.000 2.409 402 R HA 0.169 4.476 4.340 -0.054 0.000 0.313 402 R C -0.724 175.601 176.300 0.041 0.000 0.953 402 R CA -0.447 55.671 56.100 0.030 0.000 0.849 402 R CB 1.161 31.466 30.300 0.009 0.000 1.171 402 R HN 0.289 nan 8.270 nan 0.000 0.458 403 E N 3.079 123.309 120.200 0.049 0.000 2.398 403 E HA -0.010 4.308 4.350 -0.054 0.000 0.263 403 E C 0.200 176.876 176.600 0.125 0.000 1.046 403 E CA 0.395 56.840 56.400 0.075 0.000 0.908 403 E CB 0.434 30.174 29.700 0.066 0.000 0.963 403 E HN 0.703 nan 8.360 nan 0.000 0.431 404 H N 0.000 119.075 119.070 0.009 0.000 2.539 404 H HA 0.000 4.524 4.556 -0.054 0.000 0.296 404 H CA 0.000 56.050 56.048 0.004 0.000 1.023 404 H CB 0.000 29.762 29.762 0.001 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496