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 3pp7_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH AXXXXKGYAN QTRILLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.076 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 Q N 0.580 120.410 119.800 0.051 0.000 2.079 2 Q HA 0.104 4.437 4.340 -0.012 0.000 0.200 2 Q C 1.838 177.876 176.000 0.063 0.000 0.974 2 Q CA 2.109 57.952 55.803 0.066 0.000 0.840 2 Q CB -0.542 28.205 28.738 0.014 0.000 0.898 2 Q HN 0.713 nan 8.270 nan 0.000 0.430 3 L N -0.326 120.911 121.223 0.024 0.000 1.989 3 L HA -0.153 4.180 4.340 -0.012 0.000 0.211 3 L C 2.129 179.015 176.870 0.026 0.000 1.071 3 L CA 1.768 56.613 54.840 0.008 0.000 0.749 3 L CB -0.619 41.437 42.059 -0.005 0.000 0.890 3 L HN 0.320 nan 8.230 nan 0.000 0.431 4 A N -1.142 121.704 122.820 0.044 0.000 1.940 4 A HA -0.334 3.979 4.320 -0.012 0.000 0.219 4 A C 2.067 179.697 177.584 0.077 0.000 1.176 4 A CA 1.996 54.062 52.037 0.049 0.000 0.631 4 A CB -1.040 17.990 19.000 0.050 0.000 0.814 4 A HN 0.724 nan 8.150 nan 0.000 0.446 5 H N 0.570 119.648 119.070 0.013 0.000 2.387 5 H HA -0.080 4.469 4.556 -0.011 0.000 0.299 5 H C 1.913 177.247 175.328 0.009 0.000 1.090 5 H CA 1.894 57.956 56.048 0.024 0.000 1.332 5 H CB -0.081 29.712 29.762 0.052 0.000 1.386 5 H HN 0.431 nan 8.280 nan 0.000 0.516 6 N N 0.317 119.021 118.700 0.006 0.000 2.205 6 N HA -0.134 4.599 4.740 -0.012 0.000 0.186 6 N C 1.964 177.426 175.510 -0.079 0.000 1.015 6 N CA 1.182 54.196 53.050 -0.059 0.000 0.862 6 N CB -0.326 38.133 38.487 -0.046 0.000 0.986 6 N HN 0.424 nan 8.380 nan 0.000 0.429 7 L N 0.379 121.568 121.223 -0.056 0.000 2.131 7 L HA -0.098 4.235 4.340 -0.012 0.000 0.210 7 L C 2.145 178.977 176.870 -0.064 0.000 1.092 7 L CA 1.487 56.299 54.840 -0.047 0.000 0.759 7 L CB -0.905 41.139 42.059 -0.025 0.000 0.903 7 L HN 0.309 nan 8.230 nan 0.000 0.435 8 T N -3.003 111.487 114.554 -0.107 0.000 3.081 8 T HA 0.192 4.535 4.350 -0.012 0.000 0.250 8 T C 0.747 175.368 174.700 -0.131 0.000 1.100 8 T CA -0.176 61.858 62.100 -0.110 0.000 1.038 8 T CB -0.180 68.610 68.868 -0.129 0.000 0.962 8 T HN 0.038 nan 8.240 nan 0.000 0.516 9 L N 1.897 123.023 121.223 -0.161 0.000 2.417 9 L HA 0.522 4.855 4.340 -0.012 0.000 0.268 9 L C 0.347 177.166 176.870 -0.085 0.000 1.158 9 L CA -0.555 54.201 54.840 -0.139 0.000 0.819 9 L CB 1.279 43.253 42.059 -0.142 0.000 1.112 9 L HN 0.156 nan 8.230 nan 0.000 0.458 10 S N 1.835 117.492 115.700 -0.072 0.000 2.594 10 S HA 0.375 4.838 4.470 -0.012 0.000 0.296 10 S C 0.575 175.081 174.600 -0.156 0.000 1.124 10 S CA -0.849 57.304 58.200 -0.079 0.000 1.011 10 S CB 1.232 64.445 63.200 0.022 0.000 1.016 10 S HN 0.553 nan 8.310 nan 0.000 0.485 11 I N 1.388 121.740 120.570 -0.364 0.000 3.176 11 I HA 0.196 4.359 4.170 -0.012 0.000 0.275 11 I C 0.128 175.947 176.117 -0.497 0.000 1.298 11 I CA 0.931 61.960 61.300 -0.451 0.000 1.445 11 I CB -0.369 37.307 38.000 -0.540 0.000 1.075 11 I HN 0.472 nan 8.210 nan 0.000 0.482 12 F N 0.603 120.561 119.950 0.014 0.000 2.695 12 F HA 0.349 4.869 4.527 -0.011 0.000 0.303 12 F C 0.564 176.373 175.800 0.014 0.000 1.091 12 F CA -0.814 57.195 58.000 0.014 0.000 1.300 12 F CB -0.625 38.382 39.000 0.011 0.000 1.071 12 F HN -0.025 nan 8.300 nan 0.000 0.578 13 D N 2.844 123.306 120.400 0.103 0.000 2.372 13 D HA 0.145 4.778 4.640 -0.012 0.000 0.243 13 D C -1.893 174.442 176.300 0.059 0.000 1.121 13 D CA -1.239 52.805 54.000 0.074 0.000 0.898 13 D CB 0.546 41.370 40.800 0.040 0.000 1.202 13 D HN -0.011 nan 8.370 nan 0.000 0.428 14 P HA 0.021 nan 4.420 nan 0.000 0.269 14 P C -0.163 177.159 177.300 0.038 0.000 1.215 14 P CA -0.431 62.699 63.100 0.050 0.000 0.780 14 P CB 0.436 32.167 31.700 0.050 0.000 0.898 15 V N -0.790 119.141 119.914 0.029 0.000 3.133 15 V HA 0.533 4.646 4.120 -0.012 0.000 0.305 15 V C 0.655 176.758 176.094 0.014 0.000 1.084 15 V CA -0.991 61.316 62.300 0.012 0.000 1.089 15 V CB -0.565 31.257 31.823 -0.002 0.000 1.073 15 V HN 0.774 nan 8.190 nan 0.000 0.477 16 A N 1.961 124.770 122.820 -0.019 0.000 2.586 16 A HA 0.067 4.380 4.320 -0.012 0.000 0.231 16 A C 1.160 178.761 177.584 0.029 0.000 1.055 16 A CA 0.560 52.581 52.037 -0.027 0.000 0.756 16 A CB -0.765 18.113 19.000 -0.204 0.000 0.988 16 A HN 1.217 nan 8.150 nan 0.000 0.509 17 N N 0.065 118.849 118.700 0.140 0.000 2.521 17 N HA 0.139 4.872 4.740 -0.012 0.000 0.188 17 N C -0.188 175.537 175.510 0.358 0.000 1.146 17 N CA 0.509 53.695 53.050 0.228 0.000 0.893 17 N CB -0.146 38.497 38.487 0.260 0.000 0.975 17 N HN 0.782 nan 8.380 nan 0.000 0.451 18 Y N -1.914 118.431 120.300 0.075 0.000 2.562 18 Y HA 0.505 5.047 4.550 -0.012 0.000 0.345 18 Y C -1.105 174.805 175.900 0.017 0.000 1.045 18 Y CA -1.721 56.417 58.100 0.063 0.000 1.028 18 Y CB 1.162 39.592 38.460 -0.049 0.000 1.297 18 Y HN -0.235 nan 8.280 nan 0.000 0.463 19 R N 2.024 122.515 120.500 -0.015 0.000 2.294 19 R HA 0.733 5.066 4.340 -0.012 0.000 0.319 19 R C -0.135 176.157 176.300 -0.014 0.000 0.984 19 R CA 0.188 56.217 56.100 -0.118 0.000 0.861 19 R CB 1.622 31.902 30.300 -0.034 0.000 1.104 19 R HN 1.053 nan 8.270 nan 0.000 0.451 20 A N 4.196 126.948 122.820 -0.114 0.000 1.911 20 A HA 0.249 4.562 4.320 -0.012 0.000 0.212 20 A C 0.844 178.426 177.584 -0.003 0.000 1.189 20 A CA 0.759 52.813 52.037 0.029 0.000 0.639 20 A CB -0.190 18.809 19.000 -0.002 0.000 0.839 20 A HN 0.764 nan 8.150 nan 0.000 0.449 21 A N 0.345 123.128 122.820 -0.062 0.000 2.406 21 A HA 0.533 4.846 4.320 -0.012 0.000 0.243 21 A C 0.230 177.801 177.584 -0.022 0.000 1.082 21 A CA -0.136 51.867 52.037 -0.057 0.000 0.786 21 A CB 0.189 19.132 19.000 -0.096 0.000 1.029 21 A HN 0.374 nan 8.150 nan 0.000 0.495 22 R N 0.251 120.744 120.500 -0.013 0.000 2.670 22 R HA 0.577 4.910 4.340 -0.012 0.000 0.289 22 R C -1.284 175.023 176.300 0.011 0.000 0.965 22 R CA -0.487 55.620 56.100 0.012 0.000 0.899 22 R CB 1.466 31.781 30.300 0.025 0.000 1.173 22 R HN 0.681 nan 8.270 nan 0.000 0.456 23 I N 3.664 124.249 120.570 0.025 0.000 2.362 23 I HA 0.400 4.563 4.170 -0.012 0.000 0.289 23 I C 0.121 176.270 176.117 0.053 0.000 0.994 23 I CA -0.569 60.749 61.300 0.029 0.000 1.158 23 I CB 1.441 39.456 38.000 0.025 0.000 1.315 23 I HN 0.311 nan 8.210 nan 0.000 0.451 24 I N 5.696 126.306 120.570 0.066 0.000 2.336 24 I HA 0.326 4.489 4.170 -0.012 0.000 0.292 24 I C -0.618 175.557 176.117 0.096 0.000 0.991 24 I CA -0.315 61.048 61.300 0.105 0.000 1.227 24 I CB 1.195 39.291 38.000 0.158 0.000 1.366 24 I HN 0.534 nan 8.210 nan 0.000 0.466 25 C N 3.723 123.080 119.300 0.096 0.000 2.379 25 C HA 0.478 4.931 4.460 -0.012 0.000 0.323 25 C C 0.705 175.758 174.990 0.104 0.000 1.262 25 C CA -0.672 58.398 59.018 0.088 0.000 1.581 25 C CB 1.146 28.928 27.740 0.070 0.000 2.221 25 C HN 0.758 nan 8.230 nan 0.000 0.497 26 T N 4.082 118.703 114.554 0.112 0.000 2.817 26 T HA 0.508 4.851 4.350 -0.012 0.000 0.293 26 T C -0.073 174.702 174.700 0.125 0.000 0.964 26 T CA -0.363 61.817 62.100 0.133 0.000 1.085 26 T CB -0.058 68.904 68.868 0.157 0.000 0.921 26 T HN 0.451 nan 8.240 nan 0.000 0.502 27 I N 4.297 124.953 120.570 0.143 0.000 2.472 27 I HA 0.611 4.774 4.170 -0.012 0.000 0.290 27 I C 1.103 177.334 176.117 0.191 0.000 1.016 27 I CA -0.272 61.111 61.300 0.137 0.000 1.348 27 I CB 0.565 38.633 38.000 0.113 0.000 1.417 27 I HN 0.953 nan 8.210 nan 0.000 0.521 28 G N 5.837 114.736 108.800 0.165 0.000 2.911 28 G HA2 0.516 4.469 3.960 -0.012 0.000 0.299 28 G HA3 0.516 4.469 3.960 -0.012 0.000 0.299 28 G C -2.607 172.408 174.900 0.192 0.000 1.283 28 G CA -0.424 44.802 45.100 0.210 0.000 0.805 28 G HN 0.283 nan 8.290 nan 0.000 0.548 29 P HA 0.024 nan 4.420 nan 0.000 0.217 29 P C 2.051 179.393 177.300 0.070 0.000 1.150 29 P CA 1.536 64.715 63.100 0.131 0.000 0.832 29 P CB 0.203 31.952 31.700 0.081 0.000 0.787 30 S N -0.998 114.733 115.700 0.052 0.000 2.402 30 S HA -0.118 4.345 4.470 -0.012 0.000 0.233 30 S C 1.547 176.165 174.600 0.029 0.000 1.030 30 S CA 2.028 60.246 58.200 0.030 0.000 1.003 30 S CB -0.992 62.219 63.200 0.019 0.000 0.813 30 S HN 0.400 nan 8.310 nan 0.000 0.477 31 T N -2.177 112.402 114.554 0.042 0.000 3.058 31 T HA 0.290 4.633 4.350 -0.012 0.000 0.278 31 T C 1.117 175.832 174.700 0.024 0.000 0.974 31 T CA -0.286 61.834 62.100 0.034 0.000 0.893 31 T CB 0.149 69.043 68.868 0.043 0.000 1.138 31 T HN 0.217 nan 8.240 nan 0.000 0.529 32 Q N 2.317 122.127 119.800 0.017 0.000 2.224 32 Q HA -0.003 4.330 4.340 -0.012 0.000 0.203 32 Q C 1.088 177.064 176.000 -0.041 0.000 0.970 32 Q CA 0.790 56.572 55.803 -0.035 0.000 0.865 32 Q CB -0.019 28.654 28.738 -0.108 0.000 0.922 32 Q HN 0.698 nan 8.270 nan 0.000 0.445 33 S N -0.886 114.803 115.700 -0.019 0.000 2.585 33 S HA 0.016 4.479 4.470 -0.012 0.000 0.273 33 S C 1.145 175.738 174.600 -0.012 0.000 1.339 33 S CA -0.096 58.093 58.200 -0.018 0.000 1.028 33 S CB 1.521 64.716 63.200 -0.008 0.000 0.906 33 S HN 0.234 nan 8.310 nan 0.000 0.528 34 V N 1.318 121.224 119.914 -0.012 0.000 2.490 34 V HA -0.113 4.000 4.120 -0.012 0.000 0.250 34 V C 2.181 178.275 176.094 0.000 0.000 1.061 34 V CA 2.127 64.423 62.300 -0.007 0.000 1.064 34 V CB -0.990 30.828 31.823 -0.008 0.000 0.670 34 V HN 0.893 nan 8.190 nan 0.000 0.461 35 E N 0.778 120.979 120.200 0.001 0.000 2.106 35 E HA -0.058 4.285 4.350 -0.012 0.000 0.192 35 E C 2.362 178.967 176.600 0.009 0.000 0.984 35 E CA 1.553 57.956 56.400 0.006 0.000 0.806 35 E CB -0.639 29.064 29.700 0.005 0.000 0.750 35 E HN 0.750 nan 8.360 nan 0.000 0.458 36 A N 0.978 123.803 122.820 0.009 0.000 1.898 36 A HA -0.095 4.218 4.320 -0.012 0.000 0.216 36 A C 2.369 179.964 177.584 0.018 0.000 1.181 36 A CA 0.892 52.938 52.037 0.014 0.000 0.620 36 A CB -0.627 18.381 19.000 0.013 0.000 0.819 36 A HN 0.175 nan 8.150 nan 0.000 0.442 37 L N -0.604 120.627 121.223 0.014 0.000 2.093 37 L HA -0.179 4.154 4.340 -0.012 0.000 0.208 37 L C 2.570 179.451 176.870 0.019 0.000 1.085 37 L CA 1.419 56.269 54.840 0.017 0.000 0.755 37 L CB -0.389 41.676 42.059 0.009 0.000 0.904 37 L HN 0.332 nan 8.230 nan 0.000 0.435 38 K N 0.027 120.436 120.400 0.016 0.000 2.057 38 K HA -0.120 4.193 4.320 -0.012 0.000 0.207 38 K C 2.152 178.766 176.600 0.023 0.000 1.049 38 K CA 1.355 57.653 56.287 0.018 0.000 0.931 38 K CB -0.508 32.001 32.500 0.014 0.000 0.714 38 K HN 0.406 nan 8.250 nan 0.000 0.440 39 G N 1.829 110.643 108.800 0.024 0.000 2.446 39 G HA2 -0.253 3.699 3.960 -0.012 0.000 0.217 39 G HA3 -0.253 3.699 3.960 -0.012 0.000 0.217 39 G C 1.445 176.366 174.900 0.035 0.000 1.168 39 G CA 0.569 45.686 45.100 0.029 0.000 0.771 39 G HN 0.049 nan 8.290 nan 0.000 0.551 40 L N 0.764 122.008 121.223 0.035 0.000 1.990 40 L HA -0.043 4.290 4.340 -0.012 0.000 0.213 40 L C 2.931 179.825 176.870 0.040 0.000 1.072 40 L CA 1.239 56.102 54.840 0.040 0.000 0.755 40 L CB -0.851 41.231 42.059 0.039 0.000 0.889 40 L HN 0.253 nan 8.230 nan 0.000 0.432 41 I N -1.134 119.458 120.570 0.036 0.000 2.127 41 I HA -0.386 3.777 4.170 -0.012 0.000 0.241 41 I C 2.486 178.627 176.117 0.041 0.000 1.075 41 I CA 1.377 62.700 61.300 0.038 0.000 1.334 41 I CB -0.375 37.644 38.000 0.032 0.000 1.040 41 I HN 0.390 nan 8.210 nan 0.000 0.405 42 Q N -0.055 119.768 119.800 0.038 0.000 2.226 42 Q HA -0.149 4.184 4.340 -0.012 0.000 0.204 42 Q C 2.276 178.302 176.000 0.043 0.000 0.975 42 Q CA 1.445 57.271 55.803 0.039 0.000 0.866 42 Q CB -0.084 28.674 28.738 0.033 0.000 0.915 42 Q HN 0.424 nan 8.270 nan 0.000 0.440 43 S N -1.245 114.482 115.700 0.044 0.000 2.461 43 S HA 0.059 4.522 4.470 -0.012 0.000 0.228 43 S C 1.208 175.838 174.600 0.050 0.000 1.005 43 S CA 0.854 59.083 58.200 0.049 0.000 0.942 43 S CB 0.517 63.749 63.200 0.053 0.000 0.776 43 S HN 0.656 nan 8.310 nan 0.000 0.514 44 G N 0.877 109.706 108.800 0.049 0.000 2.370 44 G HA2 -0.159 3.794 3.960 -0.012 0.000 0.174 44 G HA3 -0.159 3.794 3.960 -0.012 0.000 0.174 44 G C 0.055 174.984 174.900 0.047 0.000 1.002 44 G CA -0.216 44.913 45.100 0.048 0.000 0.730 44 G HN 0.392 nan 8.290 nan 0.000 0.497 45 M N 1.675 121.303 119.600 0.047 0.000 2.238 45 M HA 0.528 5.001 4.480 -0.012 0.000 0.350 45 M C 1.012 177.341 176.300 0.048 0.000 1.321 45 M CA 0.870 56.199 55.300 0.048 0.000 1.097 45 M CB 0.877 33.505 32.600 0.047 0.000 1.713 45 M HN -0.026 nan 8.290 nan 0.000 0.455 46 S N 3.242 118.973 115.700 0.050 0.000 2.506 46 S HA 0.246 4.709 4.470 -0.012 0.000 0.219 46 S C -0.231 174.397 174.600 0.046 0.000 1.031 46 S CA -0.316 57.913 58.200 0.049 0.000 0.911 46 S CB 0.644 63.876 63.200 0.052 0.000 0.812 46 S HN 0.635 nan 8.310 nan 0.000 0.497 47 V N 1.651 121.599 119.914 0.056 0.000 2.686 47 V HA 0.740 4.853 4.120 -0.012 0.000 0.306 47 V C -0.805 175.324 176.094 0.058 0.000 1.065 47 V CA -1.092 61.243 62.300 0.059 0.000 0.894 47 V CB 1.514 33.400 31.823 0.104 0.000 1.004 47 V HN 0.239 nan 8.190 nan 0.000 0.424 48 A N 4.743 127.581 122.820 0.030 0.000 2.249 48 A HA 0.725 5.038 4.320 -0.012 0.000 0.314 48 A C -0.022 177.570 177.584 0.014 0.000 1.290 48 A CA -0.503 51.555 52.037 0.035 0.000 0.893 48 A CB 0.385 19.400 19.000 0.025 0.000 1.165 48 A HN 0.855 nan 8.150 nan 0.000 0.530 49 R N 3.300 123.836 120.500 0.060 0.000 2.297 49 R HA 0.577 4.910 4.340 -0.012 0.000 0.308 49 R C -0.843 175.520 176.300 0.105 0.000 1.029 49 R CA -0.299 55.830 56.100 0.049 0.000 0.929 49 R CB 0.578 30.985 30.300 0.179 0.000 1.046 49 R HN 0.761 nan 8.270 nan 0.000 0.461 50 M N 3.926 123.581 119.600 0.092 0.000 2.101 50 M HA 0.186 4.659 4.480 -0.012 0.000 0.340 50 M C -0.323 176.129 176.300 0.253 0.000 1.057 50 M CA -0.768 54.670 55.300 0.231 0.000 0.984 50 M CB 1.525 34.300 32.600 0.291 0.000 1.560 50 M HN 0.437 nan 8.290 nan 0.000 0.435 51 N N 2.685 121.567 118.700 0.304 0.000 2.482 51 N HA 0.132 4.865 4.740 -0.012 0.000 0.242 51 N C -0.349 175.329 175.510 0.281 0.000 1.100 51 N CA -0.061 53.152 53.050 0.271 0.000 0.946 51 N CB 0.161 38.806 38.487 0.263 0.000 1.227 51 N HN 0.460 nan 8.380 nan 0.000 0.508 52 F N 1.172 121.081 119.950 -0.068 0.000 2.802 52 F HA 0.061 4.581 4.527 -0.011 0.000 0.302 52 F C 2.047 177.835 175.800 -0.020 0.000 1.211 52 F CA 0.181 58.134 58.000 -0.078 0.000 1.431 52 F CB -0.205 38.718 39.000 -0.129 0.000 1.114 52 F HN 0.433 nan 8.300 nan 0.000 0.567 53 S N -1.742 113.965 115.700 0.010 0.000 2.453 53 S HA -0.048 4.415 4.470 -0.012 0.000 0.231 53 S C 0.301 174.671 174.600 -0.384 0.000 1.005 53 S CA 0.673 58.735 58.200 -0.230 0.000 0.949 53 S CB -0.314 62.645 63.200 -0.402 0.000 0.774 53 S HN 0.422 nan 8.310 nan 0.000 0.510 54 H N -0.992 118.124 119.070 0.077 0.000 2.834 54 H HA 0.599 5.149 4.556 -0.012 0.000 0.369 54 H C 0.502 175.793 175.328 -0.062 0.000 1.174 54 H CA -0.227 55.812 56.048 -0.016 0.000 1.165 54 H CB 1.232 30.959 29.762 -0.060 0.000 1.820 54 H HN 0.241 nan 8.280 nan 0.000 0.558 55 G N 0.411 109.152 108.800 -0.098 0.000 2.846 55 G HA2 -0.082 3.871 3.960 -0.012 0.000 0.660 55 G HA3 -0.082 3.871 3.960 -0.012 0.000 0.660 55 G C -0.142 174.633 174.900 -0.207 0.000 1.464 55 G CA -0.254 44.632 45.100 -0.358 0.000 0.891 55 G HN 0.961 nan 8.290 nan 0.000 0.552 56 S N -1.423 114.153 115.700 -0.206 0.000 2.747 56 S HA 0.624 5.087 4.470 -0.012 0.000 0.300 56 S C 1.099 175.674 174.600 -0.040 0.000 1.121 56 S CA 0.269 58.408 58.200 -0.101 0.000 0.995 56 S CB 1.477 64.621 63.200 -0.093 0.000 1.113 56 S HN 0.796 nan 8.310 nan 0.000 0.547 57 H N -0.078 118.840 119.070 -0.254 0.000 2.390 57 H HA -0.123 4.426 4.556 -0.012 0.000 0.298 57 H C 2.023 177.251 175.328 -0.168 0.000 1.106 57 H CA 1.842 57.623 56.048 -0.445 0.000 1.297 57 H CB 0.127 29.453 29.762 -0.727 0.000 1.375 57 H HN 0.818 nan 8.280 nan 0.000 0.509 58 E N 0.431 120.656 120.200 0.042 0.000 2.072 58 E HA -0.205 4.138 4.350 -0.012 0.000 0.191 58 E C 1.951 178.576 176.600 0.042 0.000 0.985 58 E CA 0.718 57.156 56.400 0.063 0.000 0.801 58 E CB -0.087 29.637 29.700 0.041 0.000 0.750 58 E HN 0.437 nan 8.360 nan 0.000 0.452 59 Y N 0.773 120.988 120.300 -0.142 0.000 2.128 59 Y HA -0.285 4.257 4.550 -0.012 0.000 0.284 59 Y C 2.203 177.980 175.900 -0.205 0.000 1.154 59 Y CA 2.239 60.202 58.100 -0.228 0.000 1.149 59 Y CB -0.158 38.065 38.460 -0.395 0.000 0.976 59 Y HN 0.221 nan 8.280 nan 0.000 0.505 60 H N -1.026 118.073 119.070 0.048 0.000 2.428 60 H HA -0.107 4.442 4.556 -0.011 0.000 0.296 60 H C 2.089 177.503 175.328 0.144 0.000 1.062 60 H CA 1.449 57.536 56.048 0.065 0.000 1.350 60 H CB -0.328 29.463 29.762 0.048 0.000 1.403 60 H HN 0.370 nan 8.280 nan 0.000 0.533 61 Q N 0.883 120.869 119.800 0.311 0.000 2.096 61 Q HA -0.109 4.224 4.340 -0.012 0.000 0.204 61 Q C 2.066 178.116 176.000 0.082 0.000 0.982 61 Q CA 2.113 58.074 55.803 0.263 0.000 0.850 61 Q CB -0.313 28.594 28.738 0.282 0.000 0.901 61 Q HN 0.304 nan 8.270 nan 0.000 0.422 62 T N -0.448 114.097 114.554 -0.015 0.000 2.821 62 T HA -0.116 4.227 4.350 -0.012 0.000 0.267 62 T C 1.707 176.342 174.700 -0.109 0.000 1.046 62 T CA 1.614 63.660 62.100 -0.090 0.000 1.139 62 T CB -0.539 68.225 68.868 -0.174 0.000 0.871 62 T HN 0.385 nan 8.240 nan 0.000 0.454 63 T N 2.214 116.684 114.554 -0.139 0.000 2.652 63 T HA -0.021 4.322 4.350 -0.012 0.000 0.267 63 T C 1.968 176.663 174.700 -0.008 0.000 1.039 63 T CA 1.058 63.112 62.100 -0.076 0.000 1.153 63 T CB -0.462 68.404 68.868 -0.004 0.000 0.863 63 T HN 0.310 nan 8.240 nan 0.000 0.428 64 I N 1.555 122.144 120.570 0.032 0.000 2.127 64 I HA -0.241 3.922 4.170 -0.012 0.000 0.241 64 I C 2.388 178.499 176.117 -0.011 0.000 1.075 64 I CA 1.163 62.471 61.300 0.014 0.000 1.334 64 I CB -0.397 37.614 38.000 0.019 0.000 1.040 64 I HN 0.193 nan 8.210 nan 0.000 0.405 65 N N 0.915 119.609 118.700 -0.009 0.000 2.142 65 N HA -0.144 4.589 4.740 -0.012 0.000 0.186 65 N C 1.571 177.069 175.510 -0.021 0.000 1.023 65 N CA 1.219 54.259 53.050 -0.016 0.000 0.852 65 N CB -0.631 37.850 38.487 -0.011 0.000 0.998 65 N HN 0.340 nan 8.380 nan 0.000 0.424 66 N N 0.490 119.174 118.700 -0.026 0.000 2.171 66 N HA -0.045 4.688 4.740 -0.012 0.000 0.184 66 N C 1.883 177.382 175.510 -0.018 0.000 1.021 66 N CA 0.420 53.454 53.050 -0.026 0.000 0.854 66 N CB -0.627 37.837 38.487 -0.040 0.000 0.994 66 N HN -0.015 nan 8.380 nan 0.000 0.426 67 V N 1.515 121.419 119.914 -0.016 0.000 2.252 67 V HA -0.269 3.844 4.120 -0.012 0.000 0.249 67 V C 2.321 178.406 176.094 -0.015 0.000 1.056 67 V CA 1.738 64.032 62.300 -0.010 0.000 1.022 67 V CB -0.404 31.415 31.823 -0.007 0.000 0.641 67 V HN 0.279 nan 8.190 nan 0.000 0.445 68 R N -0.663 119.824 120.500 -0.022 0.000 2.081 68 R HA -0.210 4.123 4.340 -0.012 0.000 0.235 68 R C 2.460 178.747 176.300 -0.023 0.000 1.131 68 R CA 1.798 57.881 56.100 -0.028 0.000 0.960 68 R CB -0.375 29.904 30.300 -0.036 0.000 0.856 68 R HN 0.608 nan 8.270 nan 0.000 0.436 69 Q N 0.249 120.038 119.800 -0.019 0.000 2.061 69 Q HA -0.183 4.150 4.340 -0.012 0.000 0.204 69 Q C 2.047 178.041 176.000 -0.009 0.000 0.984 69 Q CA 1.806 57.600 55.803 -0.014 0.000 0.846 69 Q CB -0.092 28.638 28.738 -0.013 0.000 0.902 69 Q HN 0.395 nan 8.270 nan 0.000 0.421 70 A N 0.698 123.514 122.820 -0.007 0.000 1.877 70 A HA -0.141 4.172 4.320 -0.012 0.000 0.216 70 A C 2.285 179.870 177.584 0.001 0.000 1.186 70 A CA 1.790 53.827 52.037 -0.001 0.000 0.620 70 A CB -1.079 17.922 19.000 0.002 0.000 0.822 70 A HN 0.560 nan 8.150 nan 0.000 0.443 71 A N -0.230 122.588 122.820 -0.002 0.000 1.902 71 A HA 0.148 4.461 4.320 -0.012 0.000 0.217 71 A C 2.492 180.074 177.584 -0.003 0.000 1.181 71 A CA 2.158 54.194 52.037 -0.001 0.000 0.623 71 A CB -0.988 18.007 19.000 -0.009 0.000 0.818 71 A HN 1.087 nan 8.150 nan 0.000 0.443 72 A N -0.243 122.571 122.820 -0.010 0.000 1.930 72 A HA -0.140 4.173 4.320 -0.012 0.000 0.217 72 A C 1.882 179.466 177.584 -0.001 0.000 1.175 72 A CA 1.526 53.557 52.037 -0.010 0.000 0.627 72 A CB -0.466 18.524 19.000 -0.017 0.000 0.815 72 A HN 0.643 nan 8.150 nan 0.000 0.443 73 E N -0.419 119.781 120.200 0.001 0.000 2.208 73 E HA -0.038 4.305 4.350 -0.012 0.000 0.193 73 E C 1.271 177.877 176.600 0.010 0.000 0.988 73 E CA 0.757 57.160 56.400 0.004 0.000 0.828 73 E CB -0.138 29.564 29.700 0.003 0.000 0.763 73 E HN 0.614 nan 8.360 nan 0.000 0.478 74 L N -0.526 120.705 121.223 0.013 0.000 2.607 74 L HA 0.227 4.560 4.340 -0.012 0.000 0.228 74 L C 1.116 178.002 176.870 0.027 0.000 1.123 74 L CA 0.104 54.956 54.840 0.020 0.000 0.890 74 L CB 0.335 42.408 42.059 0.023 0.000 1.103 74 L HN 0.183 nan 8.230 nan 0.000 0.468 75 G N 1.400 110.215 108.800 0.024 0.000 2.221 75 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.265 75 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.265 75 G C 0.093 175.020 174.900 0.045 0.000 1.041 75 G CA 0.417 45.537 45.100 0.034 0.000 0.807 75 G HN 0.300 nan 8.290 nan 0.000 0.502 76 V N -4.104 115.830 119.914 0.033 0.000 3.126 76 V HA 0.861 4.974 4.120 -0.012 0.000 0.314 76 V C -0.309 175.792 176.094 0.011 0.000 1.138 76 V CA -1.846 60.477 62.300 0.038 0.000 1.034 76 V CB 2.183 34.036 31.823 0.049 0.000 1.075 76 V HN 0.127 nan 8.190 nan 0.000 0.442 77 N N 2.112 120.817 118.700 0.008 0.000 2.417 77 N HA 0.571 5.304 4.740 -0.012 0.000 0.274 77 N C -1.306 174.201 175.510 -0.005 0.000 0.987 77 N CA -0.291 52.749 53.050 -0.018 0.000 0.912 77 N CB 1.802 40.266 38.487 -0.037 0.000 1.177 77 N HN 0.584 nan 8.380 nan 0.000 0.490 78 I N 1.476 122.039 120.570 -0.012 0.000 2.433 78 I HA 0.357 4.520 4.170 -0.012 0.000 0.292 78 I C 0.633 176.740 176.117 -0.016 0.000 1.001 78 I CA -1.043 60.256 61.300 -0.003 0.000 1.119 78 I CB 1.168 39.169 38.000 0.003 0.000 1.289 78 I HN 0.366 nan 8.210 nan 0.000 0.438 79 A N 7.500 130.314 122.820 -0.009 0.000 2.407 79 A HA 0.640 4.953 4.320 -0.012 0.000 0.248 79 A C -0.143 177.416 177.584 -0.041 0.000 1.082 79 A CA -0.144 51.878 52.037 -0.025 0.000 0.785 79 A CB 0.304 19.299 19.000 -0.008 0.000 1.020 79 A HN 0.644 nan 8.150 nan 0.000 0.489 80 I N 1.284 121.810 120.570 -0.074 0.000 2.389 80 I HA 0.516 4.679 4.170 -0.012 0.000 0.288 80 I C 0.348 176.355 176.117 -0.183 0.000 0.999 80 I CA -0.164 61.077 61.300 -0.098 0.000 1.129 80 I CB 1.849 39.802 38.000 -0.078 0.000 1.288 80 I HN 0.688 nan 8.210 nan 0.000 0.444 81 A N 7.245 129.903 122.820 -0.270 0.000 2.342 81 A HA 0.717 5.030 4.320 -0.012 0.000 0.323 81 A C -1.038 176.268 177.584 -0.463 0.000 1.125 81 A CA -0.524 51.187 52.037 -0.543 0.000 0.785 81 A CB 1.315 19.640 19.000 -1.125 0.000 1.221 81 A HN 0.761 nan 8.150 nan 0.000 0.463 82 L N 2.666 123.602 121.223 -0.478 0.000 2.262 82 L HA 0.360 4.693 4.340 -0.012 0.000 0.288 82 L C -0.874 175.777 176.870 -0.365 0.000 1.035 82 L CA -0.546 54.023 54.840 -0.452 0.000 0.820 82 L CB 0.805 42.516 42.059 -0.581 0.000 1.204 82 L HN 0.709 nan 8.230 nan 0.000 0.424 83 D N 3.730 124.020 120.400 -0.184 0.000 2.313 83 D HA 0.140 4.773 4.640 -0.012 0.000 0.239 83 D C -0.118 176.191 176.300 0.014 0.000 1.142 83 D CA -0.135 53.882 54.000 0.029 0.000 0.847 83 D CB 1.444 42.357 40.800 0.189 0.000 1.082 83 D HN 0.571 nan 8.370 nan 0.000 0.480 84 T N 0.896 115.456 114.554 0.010 0.000 2.918 84 T HA 0.116 4.459 4.350 -0.012 0.000 0.302 84 T C 1.295 176.040 174.700 0.075 0.000 1.045 84 T CA -0.516 61.595 62.100 0.018 0.000 1.114 84 T CB 1.872 70.747 68.868 0.011 0.000 0.965 84 T HN 0.432 nan 8.240 nan 0.000 0.540 85 K N 2.198 122.655 120.400 0.095 0.000 2.026 85 K HA 0.139 4.452 4.320 -0.012 0.000 0.208 85 K C 1.140 177.764 176.600 0.040 0.000 1.048 85 K CA 1.208 57.531 56.287 0.059 0.000 0.929 85 K CB -1.014 31.525 32.500 0.065 0.000 0.713 85 K HN 1.223 nan 8.250 nan 0.000 0.439 86 G N 0.739 109.574 108.800 0.057 0.000 2.781 86 G HA2 -0.177 3.776 3.960 -0.012 0.000 0.683 86 G HA3 -0.177 3.776 3.960 -0.012 0.000 0.683 86 G C -2.710 172.221 174.900 0.051 0.000 1.390 86 G CA -0.428 44.712 45.100 0.067 0.000 0.850 86 G HN 0.234 nan 8.290 nan 0.000 0.557 87 P HA 0.343 nan 4.420 nan 0.000 0.271 87 P C -0.302 176.988 177.300 -0.016 0.000 1.216 87 P CA 0.437 63.573 63.100 0.060 0.000 0.776 87 P CB 1.060 32.829 31.700 0.115 0.000 0.881 88 E N 1.583 121.763 120.200 -0.032 0.000 2.343 88 E HA 0.540 4.883 4.350 -0.012 0.000 0.270 88 E C -0.585 175.978 176.600 -0.062 0.000 0.895 88 E CA -0.882 55.467 56.400 -0.085 0.000 0.767 88 E CB 2.014 31.682 29.700 -0.054 0.000 1.248 88 E HN 0.377 nan 8.360 nan 0.000 0.440 89 I N 2.300 122.817 120.570 -0.088 0.000 2.378 89 I HA 0.456 4.619 4.170 -0.012 0.000 0.291 89 I C -0.134 175.982 176.117 -0.001 0.000 0.992 89 I CA -0.629 60.649 61.300 -0.037 0.000 1.154 89 I CB 1.046 39.010 38.000 -0.060 0.000 1.315 89 I HN 0.231 nan 8.210 nan 0.000 0.448 90 R N 2.884 123.398 120.500 0.024 0.000 2.837 90 R HA 0.552 4.885 4.340 -0.012 0.000 0.271 90 R C -0.329 176.006 176.300 0.060 0.000 0.993 90 R CA -0.865 55.266 56.100 0.053 0.000 0.931 90 R CB 2.203 32.540 30.300 0.063 0.000 1.206 90 R HN 0.698 nan 8.270 nan 0.000 0.474 91 T N -1.388 113.238 114.554 0.120 0.000 2.726 91 T HA 0.343 4.686 4.350 -0.012 0.000 0.294 91 T C 0.910 175.697 174.700 0.145 0.000 1.013 91 T CA -0.311 61.887 62.100 0.164 0.000 0.996 91 T CB 1.074 70.101 68.868 0.265 0.000 1.016 91 T HN 0.621 nan 8.240 nan 0.000 0.529 92 G N -0.350 108.547 108.800 0.163 0.000 2.531 92 G HA2 0.457 4.410 3.960 -0.012 0.000 0.253 92 G HA3 0.457 4.410 3.960 -0.012 0.000 0.253 92 G C -0.404 174.470 174.900 -0.044 0.000 1.439 92 G CA -0.800 44.411 45.100 0.186 0.000 1.056 92 G HN 0.841 nan 8.290 nan 0.000 0.555 93 Q N -1.311 118.443 119.800 -0.077 0.000 2.256 93 Q HA 0.523 4.856 4.340 -0.012 0.000 0.232 93 Q C -1.421 174.403 176.000 -0.293 0.000 0.965 93 Q CA -0.104 55.656 55.803 -0.072 0.000 0.908 93 Q CB 1.564 30.305 28.738 0.006 0.000 1.209 93 Q HN 0.350 nan 8.270 nan 0.000 0.489 94 F N -0.427 119.558 119.950 0.059 0.000 2.551 94 F HA 0.284 4.804 4.527 -0.012 0.000 0.316 94 F C -0.355 175.469 175.800 0.041 0.000 1.089 94 F CA -1.104 56.929 58.000 0.054 0.000 0.915 94 F CB 1.411 40.414 39.000 0.005 0.000 1.186 94 F HN 0.154 nan 8.300 nan 0.000 0.456 95 V N 3.181 123.231 119.914 0.227 0.000 2.441 95 V HA 0.259 4.372 4.120 -0.012 0.000 0.279 95 V C 0.886 177.055 176.094 0.125 0.000 0.990 95 V CA 1.413 63.796 62.300 0.139 0.000 1.116 95 V CB -0.270 31.625 31.823 0.120 0.000 0.977 95 V HN 1.098 nan 8.190 nan 0.000 0.470 96 G N 4.074 112.927 108.800 0.088 0.000 2.141 96 G HA2 0.028 3.980 3.960 -0.012 0.000 0.231 96 G HA3 0.028 3.980 3.960 -0.012 0.000 0.231 96 G C 0.976 175.908 174.900 0.054 0.000 0.984 96 G CA 0.096 45.231 45.100 0.058 0.000 0.660 96 G HN 2.146 nan 8.290 nan 0.000 0.525 97 G N -1.162 107.693 108.800 0.090 0.000 2.166 97 G HA2 0.000 3.953 3.960 -0.012 0.000 0.260 97 G HA3 0.000 3.953 3.960 -0.012 0.000 0.260 97 G C -0.033 174.890 174.900 0.037 0.000 0.986 97 G CA 1.202 46.352 45.100 0.083 0.000 0.683 97 G HN 1.724 nan 8.290 nan 0.000 0.527 98 D N -1.255 119.147 120.400 0.003 0.000 2.706 98 D HA 0.712 5.345 4.640 -0.012 0.000 0.225 98 D C -0.608 175.524 176.300 -0.279 0.000 1.241 98 D CA 0.685 54.587 54.000 -0.163 0.000 0.784 98 D CB 1.292 42.029 40.800 -0.106 0.000 1.521 98 D HN 1.070 nan 8.370 nan 0.000 0.461 99 A N 1.876 124.405 122.820 -0.485 0.000 2.547 99 A HA 0.505 4.818 4.320 -0.012 0.000 0.279 99 A C -1.282 176.097 177.584 -0.341 0.000 1.088 99 A CA -0.596 51.167 52.037 -0.457 0.000 0.796 99 A CB 1.040 19.525 19.000 -0.858 0.000 1.308 99 A HN 0.333 nan 8.150 nan 0.000 0.415 100 V N 4.730 124.531 119.914 -0.188 0.000 2.370 100 V HA 0.199 4.312 4.120 -0.012 0.000 0.257 100 V C 0.125 176.164 176.094 -0.091 0.000 1.064 100 V CA 0.031 62.247 62.300 -0.141 0.000 0.975 100 V CB 0.171 31.941 31.823 -0.088 0.000 1.067 100 V HN 0.808 nan 8.190 nan 0.000 0.485 101 M N 4.566 124.106 119.600 -0.100 0.000 2.216 101 M HA 0.505 4.978 4.480 -0.012 0.000 0.356 101 M C 0.036 176.334 176.300 -0.003 0.000 1.205 101 M CA 0.036 55.319 55.300 -0.027 0.000 1.122 101 M CB 0.882 33.475 32.600 -0.011 0.000 1.571 101 M HN 0.569 nan 8.290 nan 0.000 0.464 102 E N 1.412 121.622 120.200 0.017 0.000 2.248 102 E HA 0.410 4.753 4.350 -0.012 0.000 0.267 102 E C -0.759 175.855 176.600 0.025 0.000 0.877 102 E CA -0.923 55.487 56.400 0.017 0.000 0.759 102 E CB 2.783 32.491 29.700 0.013 0.000 1.182 102 E HN 0.482 nan 8.360 nan 0.000 0.418 103 R N 0.710 121.223 120.500 0.022 0.000 2.585 103 R HA 0.073 4.406 4.340 -0.012 0.000 0.275 103 R C 0.966 177.278 176.300 0.020 0.000 1.018 103 R CA 1.818 57.932 56.100 0.022 0.000 1.072 103 R CB -0.023 30.287 30.300 0.017 0.000 0.953 103 R HN 0.871 nan 8.270 nan 0.000 0.419 104 G N 2.066 110.878 108.800 0.021 0.000 2.299 104 G HA2 -0.342 3.611 3.960 -0.012 0.000 0.237 104 G HA3 -0.342 3.611 3.960 -0.012 0.000 0.237 104 G C 0.213 175.122 174.900 0.015 0.000 1.027 104 G CA 0.065 45.175 45.100 0.017 0.000 0.619 104 G HN 0.963 nan 8.290 nan 0.000 0.513 105 A N 0.198 123.030 122.820 0.021 0.000 2.448 105 A HA 0.606 4.919 4.320 -0.012 0.000 0.239 105 A C 0.634 178.223 177.584 0.008 0.000 1.080 105 A CA 1.548 53.599 52.037 0.024 0.000 0.779 105 A CB 0.254 19.276 19.000 0.037 0.000 1.026 105 A HN 0.916 nan 8.150 nan 0.000 0.499 106 T N 0.637 115.190 114.554 -0.001 0.000 2.823 106 T HA 0.542 4.885 4.350 -0.012 0.000 0.279 106 T C -0.059 174.598 174.700 -0.071 0.000 0.998 106 T CA -0.017 62.039 62.100 -0.072 0.000 0.994 106 T CB 0.508 69.322 68.868 -0.091 0.000 0.960 106 T HN 1.210 nan 8.240 nan 0.000 0.448 107 C N 1.828 121.022 119.300 -0.177 0.000 3.108 107 C HA 0.891 5.344 4.460 -0.012 0.000 0.321 107 C C -1.785 172.942 174.990 -0.439 0.000 1.357 107 C CA -1.200 57.756 59.018 -0.104 0.000 1.562 107 C CB 0.301 28.119 27.740 0.130 0.000 2.003 107 C HN 0.812 nan 8.230 nan 0.000 0.460 108 Y N 0.703 120.930 120.300 -0.122 0.000 2.361 108 Y HA 0.580 5.123 4.550 -0.012 0.000 0.337 108 Y C 0.238 175.869 175.900 -0.448 0.000 0.965 108 Y CA -0.764 57.200 58.100 -0.225 0.000 1.091 108 Y CB 1.980 40.331 38.460 -0.183 0.000 1.182 108 Y HN 0.809 nan 8.280 nan 0.000 0.450 109 V N 0.327 120.029 119.914 -0.354 0.000 2.398 109 V HA 0.762 4.875 4.120 -0.012 0.000 0.286 109 V C -0.315 175.622 176.094 -0.263 0.000 1.026 109 V CA -0.345 61.643 62.300 -0.520 0.000 0.868 109 V CB 1.366 32.901 31.823 -0.481 0.000 0.982 109 V HN 0.779 nan 8.190 nan 0.000 0.443 110 T N 2.721 117.140 114.554 -0.225 0.000 2.829 110 T HA 0.396 4.739 4.350 -0.012 0.000 0.280 110 T C 0.854 175.570 174.700 0.027 0.000 0.999 110 T CA 0.238 62.279 62.100 -0.099 0.000 0.983 110 T CB 1.815 70.575 68.868 -0.180 0.000 0.968 110 T HN 0.889 nan 8.240 nan 0.000 0.446 111 T N 2.952 117.530 114.554 0.041 0.000 3.055 111 T HA 0.046 4.389 4.350 -0.012 0.000 0.265 111 T C 0.434 175.301 174.700 0.278 0.000 1.111 111 T CA 0.351 62.508 62.100 0.096 0.000 1.118 111 T CB -0.306 68.572 68.868 0.015 0.000 0.909 111 T HN 0.687 nan 8.240 nan 0.000 0.501 112 D N 1.748 122.282 120.400 0.224 0.000 2.412 112 D HA 0.053 4.686 4.640 -0.012 0.000 0.257 112 D C -1.704 174.711 176.300 0.192 0.000 1.217 112 D CA -1.877 52.246 54.000 0.205 0.000 0.897 112 D CB 1.336 42.245 40.800 0.181 0.000 1.132 112 D HN 0.066 nan 8.370 nan 0.000 0.493 113 P HA -0.062 nan 4.420 nan 0.000 0.222 113 P C 0.998 178.108 177.300 -0.318 0.000 1.147 113 P CA 0.940 63.810 63.100 -0.382 0.000 0.790 113 P CB 0.094 31.691 31.700 -0.171 0.000 0.780 114 A N -1.110 121.649 122.820 -0.100 0.000 2.032 114 A HA -0.186 4.127 4.320 -0.012 0.000 0.221 114 A C 1.623 179.069 177.584 -0.230 0.000 1.165 114 A CA 1.472 53.428 52.037 -0.136 0.000 0.645 114 A CB -1.799 17.147 19.000 -0.090 0.000 0.807 114 A HN 0.190 nan 8.150 nan 0.000 0.453 115 F N -0.836 119.019 119.950 -0.160 0.000 2.732 115 F HA 0.302 4.822 4.527 -0.012 0.000 0.303 115 F C 2.246 177.957 175.800 -0.148 0.000 1.110 115 F CA 0.190 58.133 58.000 -0.094 0.000 1.355 115 F CB 0.037 39.046 39.000 0.015 0.000 1.081 115 F HN 0.249 nan 8.300 nan 0.000 0.565 116 A N 0.589 123.247 122.820 -0.270 0.000 1.940 116 A HA -0.240 4.073 4.320 -0.012 0.000 0.219 116 A C 1.728 179.256 177.584 -0.094 0.000 1.176 116 A CA 2.258 54.107 52.037 -0.315 0.000 0.631 116 A CB -0.552 18.122 19.000 -0.543 0.000 0.814 116 A HN 0.435 nan 8.150 nan 0.000 0.446 117 D N -1.600 118.736 120.400 -0.108 0.000 2.431 117 D HA 0.142 4.775 4.640 -0.012 0.000 0.213 117 D C 0.115 176.381 176.300 -0.057 0.000 1.130 117 D CA 0.252 54.210 54.000 -0.071 0.000 0.834 117 D CB -0.067 40.690 40.800 -0.071 0.000 0.985 117 D HN 0.460 nan 8.370 nan 0.000 0.504 118 K N -0.271 120.097 120.400 -0.054 0.000 3.394 118 K HA 0.519 4.832 4.320 -0.012 0.000 0.175 118 K C 0.308 176.973 176.600 0.108 0.000 1.047 118 K CA -0.730 55.551 56.287 -0.011 0.000 0.814 118 K CB 0.774 33.224 32.500 -0.082 0.000 0.803 118 K HN -0.011 nan 8.250 nan 0.000 0.522 119 G N 0.442 109.270 108.800 0.046 0.000 2.503 119 G HA2 0.481 4.434 3.960 -0.012 0.000 0.257 119 G HA3 0.481 4.434 3.960 -0.012 0.000 0.257 119 G C -0.339 174.780 174.900 0.364 0.000 1.214 119 G CA -0.022 45.146 45.100 0.114 0.000 0.839 119 G HN 0.472 nan 8.290 nan 0.000 0.559 120 T N -2.351 112.507 114.554 0.508 0.000 2.804 120 T HA 0.407 4.750 4.350 -0.012 0.000 0.290 120 T C 1.300 176.306 174.700 0.510 0.000 1.099 120 T CA -0.342 62.042 62.100 0.473 0.000 1.011 120 T CB 1.699 70.745 68.868 0.296 0.000 1.291 120 T HN 0.576 nan 8.240 nan 0.000 0.523 121 K N 0.102 120.675 120.400 0.287 0.000 2.286 121 K HA -0.145 4.168 4.320 -0.012 0.000 0.203 121 K C 0.863 177.654 176.600 0.319 0.000 1.045 121 K CA 1.842 58.266 56.287 0.227 0.000 0.935 121 K CB -0.288 32.273 32.500 0.101 0.000 0.737 121 K HN 0.465 nan 8.250 nan 0.000 0.460 122 D N 0.518 121.104 120.400 0.310 0.000 2.262 122 D HA 0.031 4.664 4.640 -0.012 0.000 0.212 122 D C 0.053 176.547 176.300 0.323 0.000 0.964 122 D CA 0.813 54.986 54.000 0.289 0.000 0.875 122 D CB 0.420 41.354 40.800 0.224 0.000 0.996 122 D HN 0.190 nan 8.370 nan 0.000 0.497 123 K N 0.131 120.717 120.400 0.311 0.000 2.565 123 K HA 0.327 4.640 4.320 -0.012 0.000 0.251 123 K C -1.723 175.023 176.600 0.244 0.000 0.956 123 K CA -0.535 55.832 56.287 0.133 0.000 0.809 123 K CB 1.253 33.703 32.500 -0.084 0.000 1.267 123 K HN -0.104 nan 8.250 nan 0.000 0.438 124 F N 0.903 120.901 119.950 0.078 0.000 2.664 124 F HA 0.501 5.021 4.527 -0.012 0.000 0.317 124 F C -1.543 174.301 175.800 0.073 0.000 1.108 124 F CA -1.362 56.674 58.000 0.060 0.000 0.957 124 F CB 0.523 39.557 39.000 0.057 0.000 1.365 124 F HN 0.363 nan 8.300 nan 0.000 0.475 125 Y N 2.349 122.746 120.300 0.162 0.000 2.299 125 Y HA 0.714 5.257 4.550 -0.012 0.000 0.326 125 Y C -0.893 175.109 175.900 0.169 0.000 1.164 125 Y CA -1.441 56.721 58.100 0.102 0.000 1.234 125 Y CB 0.861 39.377 38.460 0.094 0.000 1.219 125 Y HN 0.591 nan 8.280 nan 0.000 0.497 126 I N 5.512 125.746 120.570 -0.560 0.000 2.499 126 I HA 0.170 4.333 4.170 -0.012 0.000 0.288 126 I C -0.312 175.266 176.117 -0.899 0.000 1.048 126 I CA -0.724 60.276 61.300 -0.500 0.000 1.062 126 I CB 2.006 39.929 38.000 -0.129 0.000 1.238 126 I HN 0.680 nan 8.210 nan 0.000 0.426 127 D N 4.190 124.208 120.400 -0.636 0.000 2.349 127 D HA -0.162 4.471 4.640 -0.012 0.000 0.224 127 D C 0.171 176.480 176.300 0.014 0.000 1.029 127 D CA 0.302 54.094 54.000 -0.347 0.000 0.879 127 D CB -0.032 40.770 40.800 0.004 0.000 0.906 127 D HN 0.318 nan 8.370 nan 0.000 0.528 128 Y N 1.959 122.189 120.300 -0.117 0.000 2.535 128 Y HA 0.259 4.802 4.550 -0.012 0.000 0.349 128 Y C 1.045 176.938 175.900 -0.012 0.000 0.992 128 Y CA -0.870 57.214 58.100 -0.026 0.000 1.248 128 Y CB 0.550 39.006 38.460 -0.006 0.000 1.124 128 Y HN -0.153 nan 8.280 nan 0.000 0.520 129 Q N 2.751 122.483 119.800 -0.112 0.000 2.291 129 Q HA -0.138 4.195 4.340 -0.012 0.000 0.205 129 Q C 0.614 176.427 176.000 -0.312 0.000 0.970 129 Q CA 1.159 56.875 55.803 -0.145 0.000 0.876 129 Q CB 0.193 28.919 28.738 -0.020 0.000 0.935 129 Q HN 0.644 nan 8.270 nan 0.000 0.455 130 N N 0.310 118.618 118.700 -0.654 0.000 2.362 130 N HA -0.013 4.720 4.740 -0.012 0.000 0.204 130 N C 1.059 176.163 175.510 -0.676 0.000 1.166 130 N CA 0.055 52.740 53.050 -0.608 0.000 0.831 130 N CB 0.200 38.403 38.487 -0.473 0.000 1.008 130 N HN 0.153 nan 8.380 nan 0.000 0.472 131 L N 0.253 121.080 121.223 -0.660 0.000 2.012 131 L HA -0.150 4.183 4.340 -0.012 0.000 0.210 131 L C 1.810 178.637 176.870 -0.071 0.000 1.073 131 L CA 1.790 56.475 54.840 -0.258 0.000 0.748 131 L CB -0.681 41.323 42.059 -0.091 0.000 0.891 131 L HN 0.036 nan 8.230 nan 0.000 0.431 132 S N -0.150 115.519 115.700 -0.052 0.000 2.387 132 S HA -0.150 4.313 4.470 -0.012 0.000 0.226 132 S C 1.671 176.330 174.600 0.099 0.000 1.026 132 S CA 1.410 59.659 58.200 0.082 0.000 0.972 132 S CB -0.337 62.923 63.200 0.099 0.000 0.814 132 S HN 0.661 nan 8.310 nan 0.000 0.477 133 K N 0.771 121.162 120.400 -0.016 0.000 2.486 133 K HA 0.184 4.497 4.320 -0.012 0.000 0.194 133 K C 1.306 177.914 176.600 0.014 0.000 1.033 133 K CA 0.511 56.783 56.287 -0.024 0.000 1.004 133 K CB -0.012 32.454 32.500 -0.057 0.000 0.798 133 K HN 0.176 nan 8.250 nan 0.000 0.495 134 V N 1.153 121.087 119.914 0.033 0.000 3.085 134 V HA 0.045 4.158 4.120 -0.012 0.000 0.245 134 V C 0.688 176.833 176.094 0.085 0.000 1.114 134 V CA 0.139 62.486 62.300 0.079 0.000 1.108 134 V CB 1.034 32.949 31.823 0.152 0.000 0.798 134 V HN 0.063 nan 8.190 nan 0.000 0.471 135 V N 2.326 122.290 119.914 0.084 0.000 2.509 135 V HA 0.439 4.552 4.120 -0.012 0.000 0.284 135 V C 0.150 176.278 176.094 0.058 0.000 1.047 135 V CA -0.547 61.784 62.300 0.052 0.000 0.952 135 V CB 1.336 33.170 31.823 0.019 0.000 0.988 135 V HN 0.321 nan 8.190 nan 0.000 0.469 136 R N 3.653 124.157 120.500 0.007 0.000 2.873 136 R HA 0.507 4.840 4.340 -0.012 0.000 0.264 136 R C -2.786 173.460 176.300 -0.089 0.000 1.026 136 R CA -2.429 53.675 56.100 0.007 0.000 1.002 136 R CB 1.203 31.512 30.300 0.016 0.000 1.174 136 R HN 0.353 nan 8.270 nan 0.000 0.488 137 P HA 0.064 nan 4.420 nan 0.000 0.265 137 P C 0.662 177.881 177.300 -0.135 0.000 1.193 137 P CA 0.928 63.946 63.100 -0.137 0.000 0.765 137 P CB 0.481 32.126 31.700 -0.093 0.000 0.823 138 G N 2.180 110.862 108.800 -0.197 0.000 2.313 138 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.215 138 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.215 138 G C 0.475 175.129 174.900 -0.409 0.000 1.023 138 G CA -0.454 44.497 45.100 -0.248 0.000 0.626 138 G HN 0.515 nan 8.290 nan 0.000 0.503 139 N N 0.395 118.918 118.700 -0.296 0.000 2.340 139 N HA 0.477 5.210 4.740 -0.012 0.000 0.236 139 N C -0.506 174.767 175.510 -0.394 0.000 1.296 139 N CA 0.390 53.281 53.050 -0.266 0.000 0.896 139 N CB 0.091 38.509 38.487 -0.114 0.000 1.127 139 N HN 0.340 nan 8.380 nan 0.000 0.442 140 Y N -0.003 120.273 120.300 -0.040 0.000 2.409 140 Y HA 0.522 5.064 4.550 -0.012 0.000 0.339 140 Y C 0.253 176.138 175.900 -0.025 0.000 1.033 140 Y CA -0.620 57.482 58.100 0.003 0.000 1.094 140 Y CB 1.178 39.676 38.460 0.064 0.000 1.210 140 Y HN 0.230 nan 8.280 nan 0.000 0.456 141 I N 3.683 124.403 120.570 0.250 0.000 2.362 141 I HA 0.249 4.412 4.170 -0.012 0.000 0.289 141 I C -1.215 175.153 176.117 0.418 0.000 0.994 141 I CA -0.917 60.513 61.300 0.215 0.000 1.158 141 I CB 0.840 38.938 38.000 0.165 0.000 1.315 141 I HN 0.405 nan 8.210 nan 0.000 0.451 142 Y N 6.501 126.865 120.300 0.107 0.000 2.342 142 Y HA 0.604 5.147 4.550 -0.011 0.000 0.334 142 Y C 0.109 176.054 175.900 0.075 0.000 1.067 142 Y CA -1.416 56.727 58.100 0.071 0.000 1.128 142 Y CB 1.293 39.775 38.460 0.036 0.000 1.200 142 Y HN 0.323 nan 8.280 nan 0.000 0.464 143 I N 2.394 123.085 120.570 0.202 0.000 2.582 143 I HA 0.205 4.368 4.170 -0.012 0.000 0.292 143 I C -0.853 175.319 176.117 0.092 0.000 1.066 143 I CA -0.957 60.436 61.300 0.155 0.000 1.053 143 I CB 1.976 40.084 38.000 0.180 0.000 1.241 143 I HN 0.569 nan 8.210 nan 0.000 0.421 144 D N 5.438 125.891 120.400 0.087 0.000 3.241 144 D HA -0.186 4.447 4.640 -0.012 0.000 0.248 144 D C -0.165 176.141 176.300 0.010 0.000 1.093 144 D CA 0.750 54.793 54.000 0.072 0.000 0.940 144 D CB -0.545 40.352 40.800 0.161 0.000 0.980 144 D HN 0.770 nan 8.370 nan 0.000 0.421 145 D N 0.598 121.009 120.400 0.019 0.000 2.811 145 D HA -0.187 4.446 4.640 -0.012 0.000 0.231 145 D C 1.257 177.534 176.300 -0.039 0.000 1.157 145 D CA 2.119 56.119 54.000 -0.000 0.000 0.716 145 D CB -1.466 39.329 40.800 -0.008 0.000 1.077 145 D HN 1.300 nan 8.370 nan 0.000 0.428 146 G N -0.639 108.143 108.800 -0.030 0.000 2.166 146 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.260 146 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.260 146 G C 1.212 175.909 174.900 -0.337 0.000 0.986 146 G CA 0.609 45.602 45.100 -0.179 0.000 0.683 146 G HN 0.549 nan 8.290 nan 0.000 0.527 147 I N -0.839 119.552 120.570 -0.297 0.000 2.233 147 I HA 0.076 4.239 4.170 -0.012 0.000 0.243 147 I C 1.519 177.366 176.117 -0.451 0.000 1.093 147 I CA 0.583 61.608 61.300 -0.460 0.000 1.380 147 I CB -0.155 37.408 38.000 -0.729 0.000 1.067 147 I HN 0.264 nan 8.210 nan 0.000 0.413 148 L N 2.281 123.326 121.223 -0.298 0.000 2.281 148 L HA 0.416 4.749 4.340 -0.012 0.000 0.285 148 L C -0.521 176.322 176.870 -0.044 0.000 1.074 148 L CA 0.169 54.971 54.840 -0.064 0.000 0.817 148 L CB 0.368 42.518 42.059 0.152 0.000 1.168 148 L HN -0.011 nan 8.230 nan 0.000 0.434 149 I N 6.475 127.021 120.570 -0.040 0.000 2.362 149 I HA 0.360 4.523 4.170 -0.012 0.000 0.289 149 I C -0.666 175.555 176.117 0.173 0.000 0.994 149 I CA -0.441 60.883 61.300 0.039 0.000 1.158 149 I CB 1.306 39.235 38.000 -0.117 0.000 1.315 149 I HN 0.470 nan 8.210 nan 0.000 0.451 150 L N 5.984 127.367 121.223 0.268 0.000 2.334 150 L HA 0.536 4.869 4.340 -0.012 0.000 0.276 150 L C -0.361 176.655 176.870 0.244 0.000 1.014 150 L CA -0.640 54.329 54.840 0.215 0.000 0.815 150 L CB 1.890 44.053 42.059 0.172 0.000 1.268 150 L HN 0.584 nan 8.230 nan 0.000 0.428 151 Q N 1.396 121.265 119.800 0.114 0.000 2.282 151 Q HA 0.450 4.783 4.340 -0.012 0.000 0.260 151 Q C -1.286 174.631 176.000 -0.138 0.000 0.964 151 Q CA -0.695 55.053 55.803 -0.091 0.000 0.880 151 Q CB 2.336 31.001 28.738 -0.122 0.000 1.286 151 Q HN 0.447 nan 8.270 nan 0.000 0.445 152 V N 4.982 124.772 119.914 -0.206 0.000 2.455 152 V HA 0.010 4.122 4.120 -0.012 0.000 0.273 152 V C 0.610 176.584 176.094 -0.200 0.000 1.045 152 V CA -0.079 62.102 62.300 -0.199 0.000 0.976 152 V CB 1.269 32.966 31.823 -0.209 0.000 0.993 152 V HN 0.888 nan 8.190 nan 0.000 0.475 153 Q N 2.884 122.574 119.800 -0.183 0.000 2.178 153 Q HA 0.162 4.495 4.340 -0.012 0.000 0.195 153 Q C 0.802 176.717 176.000 -0.143 0.000 0.960 153 Q CA 0.967 56.682 55.803 -0.146 0.000 0.843 153 Q CB 0.477 29.140 28.738 -0.125 0.000 0.927 153 Q HN 0.912 nan 8.270 nan 0.000 0.487 154 S N -1.144 114.452 115.700 -0.173 0.000 2.636 154 S HA 0.414 4.877 4.470 -0.012 0.000 0.268 154 S C -1.324 173.146 174.600 -0.216 0.000 1.159 154 S CA -0.961 57.147 58.200 -0.153 0.000 0.815 154 S CB 0.732 63.907 63.200 -0.041 0.000 1.130 154 S HN 0.226 nan 8.310 nan 0.000 0.471 155 H N 0.839 119.898 119.070 -0.017 0.000 2.782 155 H HA 0.447 4.996 4.556 -0.012 0.000 0.285 155 H C 0.854 176.190 175.328 0.012 0.000 1.093 155 H CA -0.316 55.727 56.048 -0.009 0.000 1.410 155 H CB 1.305 31.057 29.762 -0.016 0.000 1.439 155 H HN 0.783 nan 8.280 nan 0.000 0.469 156 E N 2.186 122.461 120.200 0.124 0.000 2.047 156 E HA -0.103 4.240 4.350 -0.012 0.000 0.191 156 E C 0.074 176.715 176.600 0.068 0.000 0.987 156 E CA 1.593 58.057 56.400 0.107 0.000 0.799 156 E CB 0.348 30.134 29.700 0.144 0.000 0.752 156 E HN 0.899 nan 8.360 nan 0.000 0.449 157 D N -2.891 117.549 120.400 0.067 0.000 2.867 157 D HA 0.067 4.700 4.640 -0.012 0.000 0.308 157 D C 0.664 176.989 176.300 0.041 0.000 1.202 157 D CA -0.395 53.629 54.000 0.038 0.000 1.035 157 D CB -0.312 40.494 40.800 0.010 0.000 1.427 157 D HN -0.054 nan 8.370 nan 0.000 0.570 158 E N -1.005 119.197 120.200 0.003 0.000 2.153 158 E HA -0.222 4.121 4.350 -0.012 0.000 0.194 158 E C 1.128 177.730 176.600 0.003 0.000 0.988 158 E CA 1.360 57.748 56.400 -0.020 0.000 0.811 158 E CB 0.067 29.750 29.700 -0.028 0.000 0.746 158 E HN 0.454 nan 8.360 nan 0.000 0.466 159 Q N -0.521 119.288 119.800 0.014 0.000 2.247 159 Q HA 0.137 4.470 4.340 -0.012 0.000 0.211 159 Q C -0.494 175.510 176.000 0.007 0.000 0.861 159 Q CA 0.217 56.028 55.803 0.013 0.000 0.949 159 Q CB 1.693 30.443 28.738 0.019 0.000 1.115 159 Q HN 0.025 nan 8.270 nan 0.000 0.507 160 T N 0.954 115.521 114.554 0.022 0.000 2.886 160 T HA 0.552 4.894 4.350 -0.012 0.000 0.292 160 T C -0.750 173.972 174.700 0.036 0.000 1.012 160 T CA -0.508 61.594 62.100 0.004 0.000 0.982 160 T CB 1.558 70.415 68.868 -0.019 0.000 1.018 160 T HN 0.003 nan 8.240 nan 0.000 0.451 161 L N 2.074 123.284 121.223 -0.022 0.000 2.329 161 L HA 0.542 4.875 4.340 -0.012 0.000 0.279 161 L C 0.416 177.215 176.870 -0.119 0.000 1.014 161 L CA -0.892 53.890 54.840 -0.096 0.000 0.814 161 L CB 1.753 43.714 42.059 -0.164 0.000 1.257 161 L HN 0.613 nan 8.230 nan 0.000 0.424 162 E N 2.228 122.326 120.200 -0.170 0.000 2.152 162 E HA 0.323 4.666 4.350 -0.012 0.000 0.285 162 E C -1.488 174.909 176.600 -0.338 0.000 1.043 162 E CA -0.486 55.678 56.400 -0.394 0.000 0.839 162 E CB 0.999 30.546 29.700 -0.254 0.000 1.069 162 E HN 0.604 nan 8.360 nan 0.000 0.399 163 C N 3.379 122.451 119.300 -0.380 0.000 2.507 163 C HA 0.451 4.904 4.460 -0.012 0.000 0.319 163 C C -0.008 174.882 174.990 -0.167 0.000 1.208 163 C CA -0.715 58.174 59.018 -0.215 0.000 1.619 163 C CB 1.560 29.217 27.740 -0.139 0.000 2.230 163 C HN 0.675 nan 8.230 nan 0.000 0.492 164 T N 2.135 116.634 114.554 -0.091 0.000 2.806 164 T HA 0.327 4.670 4.350 -0.012 0.000 0.290 164 T C 0.012 174.723 174.700 0.018 0.000 0.966 164 T CA -0.258 61.819 62.100 -0.040 0.000 1.060 164 T CB 0.823 69.677 68.868 -0.024 0.000 0.927 164 T HN 0.457 nan 8.240 nan 0.000 0.485 165 V N 4.817 124.749 119.914 0.031 0.000 2.397 165 V HA 0.102 4.215 4.120 -0.012 0.000 0.262 165 V C 1.828 177.956 176.094 0.056 0.000 1.047 165 V CA 0.026 62.364 62.300 0.062 0.000 1.003 165 V CB 0.076 31.937 31.823 0.064 0.000 1.037 165 V HN 1.170 nan 8.190 nan 0.000 0.480 166 T N 0.722 115.320 114.554 0.073 0.000 3.088 166 T HA 0.058 4.401 4.350 -0.012 0.000 0.259 166 T C 0.595 175.314 174.700 0.032 0.000 1.122 166 T CA 0.249 62.388 62.100 0.065 0.000 1.095 166 T CB -0.188 68.745 68.868 0.109 0.000 0.930 166 T HN 0.722 nan 8.240 nan 0.000 0.508 167 N N -0.229 118.487 118.700 0.027 0.000 2.710 167 N HA 0.164 4.897 4.740 -0.012 0.000 0.257 167 N C -1.925 173.604 175.510 0.031 0.000 1.327 167 N CA -0.662 52.394 53.050 0.011 0.000 0.861 167 N CB 1.495 39.968 38.487 -0.024 0.000 1.532 167 N HN -0.025 nan 8.380 nan 0.000 0.499 168 S N 0.684 116.402 115.700 0.029 0.000 2.448 168 S HA 0.261 4.724 4.470 -0.012 0.000 0.279 168 S C -0.817 173.838 174.600 0.093 0.000 1.195 168 S CA -0.102 58.122 58.200 0.040 0.000 1.051 168 S CB -0.631 62.581 63.200 0.020 0.000 0.948 168 S HN 0.672 nan 8.310 nan 0.000 0.493 169 H N 1.271 120.313 119.070 -0.047 0.000 3.029 169 H HA 0.367 4.916 4.556 -0.012 0.000 0.358 169 H C -1.084 174.192 175.328 -0.087 0.000 1.129 169 H CA -0.298 55.713 56.048 -0.063 0.000 1.230 169 H CB 1.114 30.837 29.762 -0.064 0.000 1.827 169 H HN 0.418 nan 8.280 nan 0.000 0.530 170 T N 6.699 120.892 114.554 -0.601 0.000 2.738 170 T HA 0.402 4.745 4.350 -0.012 0.000 0.298 170 T C 0.388 174.667 174.700 -0.701 0.000 0.962 170 T CA -0.568 61.224 62.100 -0.514 0.000 0.972 170 T CB -0.455 68.229 68.868 -0.306 0.000 0.928 170 T HN 0.492 nan 8.240 nan 0.000 0.474 171 I N 0.950 121.187 120.570 -0.555 0.000 2.577 171 I HA 0.788 4.951 4.170 -0.012 0.000 0.305 171 I C 0.414 176.274 176.117 -0.429 0.000 0.986 171 I CA -0.846 60.186 61.300 -0.447 0.000 1.189 171 I CB 1.679 39.453 38.000 -0.377 0.000 1.355 171 I HN 0.514 nan 8.210 nan 0.000 0.476 172 S N 1.854 117.412 115.700 -0.236 0.000 2.786 172 S HA 0.465 4.928 4.470 -0.012 0.000 0.307 172 S C -0.642 174.000 174.600 0.070 0.000 1.121 172 S CA -0.934 57.193 58.200 -0.121 0.000 0.975 172 S CB 1.015 64.185 63.200 -0.051 0.000 1.220 172 S HN 0.643 nan 8.310 nan 0.000 0.550 173 D N 0.293 120.810 120.400 0.195 0.000 2.423 173 D HA 0.366 4.999 4.640 -0.012 0.000 0.238 173 D C 0.300 176.707 176.300 0.178 0.000 1.142 173 D CA 0.415 54.585 54.000 0.283 0.000 0.884 173 D CB -0.022 40.893 40.800 0.192 0.000 1.199 173 D HN 0.599 nan 8.370 nan 0.000 0.438 174 R N -0.391 120.213 120.500 0.173 0.000 3.770 174 R HA -0.219 4.114 4.340 -0.012 0.000 0.305 174 R C -0.502 175.863 176.300 0.109 0.000 1.184 174 R CA 0.479 56.653 56.100 0.125 0.000 0.823 174 R CB -1.432 28.925 30.300 0.096 0.000 1.285 174 R HN 0.259 nan 8.270 nan 0.000 0.499 175 R N -0.138 120.437 120.500 0.125 0.000 2.539 175 R HA 0.430 4.763 4.340 -0.012 0.000 0.275 175 R C 0.860 177.213 176.300 0.089 0.000 1.077 175 R CA 0.680 56.838 56.100 0.097 0.000 1.097 175 R CB 0.738 31.093 30.300 0.092 0.000 1.018 175 R HN 0.288 nan 8.270 nan 0.000 0.483 176 G N 1.358 110.197 108.800 0.064 0.000 2.406 176 G HA2 0.388 4.341 3.960 -0.012 0.000 0.251 176 G HA3 0.388 4.341 3.960 -0.012 0.000 0.251 176 G C -0.759 174.177 174.900 0.059 0.000 1.271 176 G CA -0.322 44.803 45.100 0.042 0.000 0.859 176 G HN 0.495 nan 8.290 nan 0.000 0.540 177 V N 1.216 121.161 119.914 0.052 0.000 2.715 177 V HA 0.683 4.796 4.120 -0.012 0.000 0.310 177 V C -0.535 175.586 176.094 0.045 0.000 1.054 177 V CA -1.356 60.996 62.300 0.086 0.000 0.928 177 V CB 1.966 33.864 31.823 0.126 0.000 1.007 177 V HN 0.706 nan 8.190 nan 0.000 0.437 178 N N 3.893 122.647 118.700 0.089 0.000 2.272 178 N HA 0.586 5.319 4.740 -0.012 0.000 0.305 178 N C -1.772 173.740 175.510 0.004 0.000 1.103 178 N CA -0.519 52.556 53.050 0.040 0.000 0.791 178 N CB 2.176 40.706 38.487 0.071 0.000 1.356 178 N HN 0.506 nan 8.380 nan 0.000 0.486 179 L N 3.146 124.365 121.223 -0.007 0.000 2.445 179 L HA 0.374 4.706 4.340 -0.012 0.000 0.252 179 L C -1.677 175.169 176.870 -0.041 0.000 1.105 179 L CA -1.855 52.977 54.840 -0.014 0.000 0.943 179 L CB 0.943 43.046 42.059 0.073 0.000 1.277 179 L HN 0.334 nan 8.230 nan 0.000 0.465 180 P HA -0.123 nan 4.420 nan 0.000 0.215 180 P C 1.427 178.612 177.300 -0.191 0.000 1.157 180 P CA 1.330 64.294 63.100 -0.227 0.000 0.874 180 P CB 0.460 31.883 31.700 -0.461 0.000 0.790 181 G N -2.259 106.455 108.800 -0.143 0.000 2.712 181 G HA2 -0.042 3.911 3.960 -0.012 0.000 0.212 181 G HA3 -0.042 3.911 3.960 -0.012 0.000 0.212 181 G C 0.173 175.036 174.900 -0.061 0.000 1.142 181 G CA 0.086 45.083 45.100 -0.171 0.000 0.789 181 G HN 0.289 nan 8.290 nan 0.000 0.535 182 C N 1.286 120.635 119.300 0.083 0.000 2.370 182 C HA 0.404 4.857 4.460 -0.012 0.000 0.354 182 C C -0.435 174.694 174.990 0.231 0.000 1.218 182 C CA -1.341 57.766 59.018 0.148 0.000 2.154 182 C CB 1.453 29.267 27.740 0.122 0.000 2.391 182 C HN 0.301 nan 8.230 nan 0.000 0.540 183 D N 2.370 122.863 120.400 0.155 0.000 2.470 183 D HA 0.166 4.799 4.640 -0.012 0.000 0.226 183 D C 0.136 176.480 176.300 0.073 0.000 1.196 183 D CA 0.200 54.244 54.000 0.073 0.000 0.979 183 D CB 0.434 41.262 40.800 0.046 0.000 1.059 183 D HN 0.260 nan 8.370 nan 0.000 0.515 184 V N 2.972 122.914 119.914 0.048 0.000 2.540 184 V HA -0.073 4.040 4.120 -0.012 0.000 0.297 184 V C 1.181 177.272 176.094 -0.004 0.000 1.024 184 V CA 0.246 62.560 62.300 0.023 0.000 1.105 184 V CB 0.620 32.440 31.823 -0.005 0.000 0.938 184 V HN 0.450 nan 8.190 nan 0.000 0.482 185 D N 3.457 123.925 120.400 0.114 0.000 2.501 185 D HA 0.127 4.760 4.640 -0.012 0.000 0.226 185 D C 0.355 176.724 176.300 0.116 0.000 1.198 185 D CA -0.401 53.659 54.000 0.099 0.000 0.830 185 D CB -0.059 40.820 40.800 0.132 0.000 1.014 185 D HN 0.407 nan 8.370 nan 0.000 0.496 186 L N 1.275 122.530 121.223 0.053 0.000 2.516 186 L HA 0.101 4.434 4.340 -0.012 0.000 0.288 186 L C -1.476 175.429 176.870 0.058 0.000 1.246 186 L CA -0.939 53.939 54.840 0.064 0.000 0.844 186 L CB 0.015 42.067 42.059 -0.012 0.000 1.106 186 L HN 0.005 nan 8.230 nan 0.000 0.509 187 P HA -0.027 nan 4.420 nan 0.000 0.268 187 P C 0.027 177.352 177.300 0.042 0.000 1.208 187 P CA -0.080 63.051 63.100 0.051 0.000 0.777 187 P CB 0.729 32.464 31.700 0.059 0.000 0.875 188 A N 3.576 126.409 122.820 0.020 0.000 1.849 188 A HA -0.106 4.207 4.320 -0.012 0.000 0.217 188 A C 1.096 178.706 177.584 0.043 0.000 1.202 188 A CA 2.424 54.470 52.037 0.014 0.000 0.629 188 A CB -1.383 17.618 19.000 0.001 0.000 0.834 188 A HN 0.576 nan 8.150 nan 0.000 0.447 189 V N -1.935 118.003 119.914 0.040 0.000 2.495 189 V HA 0.652 4.765 4.120 -0.012 0.000 0.298 189 V C 0.160 176.286 176.094 0.052 0.000 1.031 189 V CA -0.444 61.885 62.300 0.047 0.000 0.871 189 V CB 1.004 32.848 31.823 0.036 0.000 0.988 189 V HN 0.750 nan 8.190 nan 0.000 0.432 190 S N 4.247 119.983 115.700 0.060 0.000 2.625 190 S HA 0.642 5.105 4.470 -0.012 0.000 0.262 190 S C 1.499 176.134 174.600 0.059 0.000 1.223 190 S CA 0.100 58.336 58.200 0.061 0.000 0.993 190 S CB 1.014 64.252 63.200 0.063 0.000 1.051 190 S HN 1.759 nan 8.310 nan 0.000 0.562 191 A N 0.695 123.550 122.820 0.058 0.000 1.873 191 A HA -0.034 4.279 4.320 -0.012 0.000 0.215 191 A C 2.215 179.840 177.584 0.067 0.000 1.186 191 A CA 1.663 53.734 52.037 0.057 0.000 0.616 191 A CB -1.121 17.909 19.000 0.051 0.000 0.823 191 A HN 0.894 nan 8.150 nan 0.000 0.442 192 K N -0.415 120.028 120.400 0.072 0.000 2.044 192 K HA -0.243 4.070 4.320 -0.012 0.000 0.210 192 K C 1.483 178.155 176.600 0.121 0.000 1.049 192 K CA 1.896 58.240 56.287 0.095 0.000 0.927 192 K CB -0.316 32.238 32.500 0.091 0.000 0.713 192 K HN 0.419 nan 8.250 nan 0.000 0.443 193 D N 0.322 120.778 120.400 0.094 0.000 2.116 193 D HA -0.182 4.451 4.640 -0.012 0.000 0.193 193 D C 2.028 178.367 176.300 0.066 0.000 0.998 193 D CA 1.246 55.291 54.000 0.075 0.000 0.836 193 D CB -0.186 40.647 40.800 0.055 0.000 0.951 193 D HN 0.282 nan 8.370 nan 0.000 0.449 194 R N 0.367 120.907 120.500 0.067 0.000 2.152 194 R HA -0.079 4.254 4.340 -0.012 0.000 0.232 194 R C 2.396 178.747 176.300 0.085 0.000 1.117 194 R CA 1.038 57.175 56.100 0.061 0.000 0.981 194 R CB -0.177 30.155 30.300 0.053 0.000 0.870 194 R HN 0.285 nan 8.270 nan 0.000 0.451 195 V N -1.722 118.264 119.914 0.120 0.000 2.725 195 V HA -0.035 4.078 4.120 -0.012 0.000 0.247 195 V C 1.339 177.595 176.094 0.270 0.000 1.058 195 V CA 1.300 63.706 62.300 0.177 0.000 1.080 195 V CB -0.107 31.812 31.823 0.159 0.000 0.713 195 V HN -0.051 nan 8.190 nan 0.000 0.465 196 D N 1.285 121.842 120.400 0.262 0.000 2.104 196 D HA -0.118 4.515 4.640 -0.012 0.000 0.194 196 D C 2.168 178.502 176.300 0.056 0.000 0.994 196 D CA 2.020 56.163 54.000 0.238 0.000 0.830 196 D CB -0.325 40.599 40.800 0.208 0.000 0.959 196 D HN 0.469 nan 8.370 nan 0.000 0.452 197 L N 0.193 121.423 121.223 0.011 0.000 2.083 197 L HA -0.196 4.137 4.340 -0.012 0.000 0.209 197 L C 2.475 179.342 176.870 -0.005 0.000 1.083 197 L CA 0.901 55.717 54.840 -0.041 0.000 0.752 197 L CB -0.284 41.757 42.059 -0.029 0.000 0.899 197 L HN -0.013 nan 8.230 nan 0.000 0.433 198 Q N -0.197 119.638 119.800 0.058 0.000 2.119 198 Q HA -0.208 4.125 4.340 -0.012 0.000 0.201 198 Q C 1.970 178.021 176.000 0.086 0.000 0.972 198 Q CA 1.555 57.396 55.803 0.064 0.000 0.847 198 Q CB -0.382 28.409 28.738 0.087 0.000 0.903 198 Q HN 0.405 nan 8.270 nan 0.000 0.433 199 F N -0.199 119.739 119.950 -0.020 0.000 2.095 199 F HA -0.086 4.434 4.527 -0.012 0.000 0.298 199 F C 1.863 177.604 175.800 -0.099 0.000 1.104 199 F CA 2.057 60.016 58.000 -0.069 0.000 1.232 199 F CB -0.777 38.080 39.000 -0.238 0.000 0.987 199 F HN 0.152 nan 8.300 nan 0.000 0.475 200 G N -0.040 108.664 108.800 -0.160 0.000 2.446 200 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.217 200 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.217 200 G C 1.789 176.545 174.900 -0.240 0.000 1.168 200 G CA 1.275 46.210 45.100 -0.276 0.000 0.771 200 G HN 0.356 nan 8.290 nan 0.000 0.551 201 V N 0.856 120.678 119.914 -0.153 0.000 2.255 201 V HA -0.227 3.886 4.120 -0.012 0.000 0.247 201 V C 2.695 178.707 176.094 -0.136 0.000 1.051 201 V CA 2.383 64.614 62.300 -0.116 0.000 1.018 201 V CB -0.632 31.153 31.823 -0.064 0.000 0.641 201 V HN 0.485 nan 8.190 nan 0.000 0.445 202 E N -0.395 119.715 120.200 -0.150 0.000 2.118 202 E HA -0.231 4.112 4.350 -0.012 0.000 0.195 202 E C 2.110 178.572 176.600 -0.230 0.000 0.992 202 E CA 1.080 57.388 56.400 -0.154 0.000 0.804 202 E CB -0.112 29.526 29.700 -0.103 0.000 0.741 202 E HN 0.522 nan 8.360 nan 0.000 0.458 203 Q N -0.668 118.903 119.800 -0.382 0.000 2.403 203 Q HA 0.085 4.418 4.340 -0.012 0.000 0.203 203 Q C 0.676 176.537 176.000 -0.233 0.000 0.932 203 Q CA 0.609 56.193 55.803 -0.366 0.000 0.945 203 Q CB 0.928 29.308 28.738 -0.598 0.000 1.045 203 Q HN 0.367 nan 8.270 nan 0.000 0.511 204 G N 1.529 110.213 108.800 -0.194 0.000 2.298 204 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.287 204 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.287 204 G C 0.335 175.151 174.900 -0.140 0.000 1.075 204 G CA 0.358 45.374 45.100 -0.141 0.000 0.960 204 G HN 0.336 nan 8.290 nan 0.000 0.502 205 V N -2.793 117.022 119.914 -0.165 0.000 2.924 205 V HA 0.484 4.597 4.120 -0.012 0.000 0.305 205 V C 1.147 177.162 176.094 -0.131 0.000 1.073 205 V CA 0.473 62.678 62.300 -0.158 0.000 1.098 205 V CB 1.264 32.967 31.823 -0.199 0.000 1.000 205 V HN 0.192 nan 8.190 nan 0.000 0.484 206 D N 2.579 122.905 120.400 -0.124 0.000 2.240 206 D HA 0.144 4.777 4.640 -0.012 0.000 0.206 206 D C 0.682 176.931 176.300 -0.086 0.000 0.963 206 D CA 1.577 55.522 54.000 -0.092 0.000 0.863 206 D CB 0.342 41.097 40.800 -0.074 0.000 0.973 206 D HN 0.817 nan 8.370 nan 0.000 0.501 207 M N -0.653 118.869 119.600 -0.131 0.000 2.578 207 M HA 0.432 4.905 4.480 -0.012 0.000 0.276 207 M C -1.781 174.407 176.300 -0.185 0.000 1.245 207 M CA -0.929 54.308 55.300 -0.105 0.000 0.871 207 M CB 2.752 35.334 32.600 -0.030 0.000 1.722 207 M HN -0.410 nan 8.290 nan 0.000 0.473 208 I N 2.672 123.192 120.570 -0.083 0.000 2.354 208 I HA 0.404 4.567 4.170 -0.012 0.000 0.292 208 I C -1.115 175.092 176.117 0.151 0.000 0.989 208 I CA -0.659 60.593 61.300 -0.080 0.000 1.188 208 I CB 1.084 39.051 38.000 -0.055 0.000 1.342 208 I HN 0.581 nan 8.210 nan 0.000 0.457 209 F N 4.884 124.804 119.950 -0.050 0.000 2.377 209 F HA 0.435 4.955 4.527 -0.012 0.000 0.360 209 F C 0.926 176.713 175.800 -0.022 0.000 1.147 209 F CA -1.463 56.522 58.000 -0.025 0.000 1.170 209 F CB 0.135 39.130 39.000 -0.009 0.000 1.339 209 F HN 0.458 nan 8.300 nan 0.000 0.552 210 A N 2.785 125.702 122.820 0.162 0.000 2.302 210 A HA 0.481 4.794 4.320 -0.012 0.000 0.295 210 A C 0.578 178.218 177.584 0.093 0.000 1.235 210 A CA -0.320 51.771 52.037 0.090 0.000 0.876 210 A CB 0.009 19.041 19.000 0.055 0.000 1.133 210 A HN 0.564 nan 8.150 nan 0.000 0.533 211 S N 1.463 117.226 115.700 0.104 0.000 2.572 211 S HA 0.344 4.807 4.470 -0.012 0.000 0.279 211 S C 0.271 174.991 174.600 0.200 0.000 1.341 211 S CA 0.077 58.356 58.200 0.132 0.000 1.043 211 S CB -0.148 63.120 63.200 0.113 0.000 0.887 211 S HN 1.213 nan 8.310 nan 0.000 0.516 212 F N 1.111 121.056 119.950 -0.009 0.000 3.067 212 F HA -0.163 4.358 4.527 -0.011 0.000 0.279 212 F C -0.459 175.322 175.800 -0.032 0.000 0.945 212 F CA -0.283 57.703 58.000 -0.025 0.000 0.948 212 F CB -1.308 37.674 39.000 -0.029 0.000 0.898 212 F HN 0.376 nan 8.300 nan 0.000 0.746 213 I N 1.840 122.389 120.570 -0.036 0.000 2.452 213 I HA 0.060 4.223 4.170 -0.012 0.000 0.287 213 I C 1.394 177.380 176.117 -0.218 0.000 1.079 213 I CA 0.424 61.653 61.300 -0.119 0.000 1.387 213 I CB 0.992 38.961 38.000 -0.053 0.000 1.404 213 I HN 0.294 nan 8.210 nan 0.000 0.522 214 R N 2.718 123.045 120.500 -0.289 0.000 2.446 214 R HA 0.203 4.536 4.340 -0.012 0.000 0.254 214 R C 0.232 176.409 176.300 -0.206 0.000 0.918 214 R CA 0.042 55.950 56.100 -0.318 0.000 1.069 214 R CB 0.804 30.820 30.300 -0.473 0.000 1.194 214 R HN 0.629 nan 8.270 nan 0.000 0.534 215 S N -1.527 114.082 115.700 -0.152 0.000 2.565 215 S HA 0.540 5.003 4.470 -0.012 0.000 0.269 215 S C -0.008 174.548 174.600 -0.074 0.000 1.153 215 S CA -0.242 57.895 58.200 -0.105 0.000 0.835 215 S CB 1.623 64.763 63.200 -0.099 0.000 1.122 215 S HN 0.093 nan 8.310 nan 0.000 0.462 216 A N 2.095 124.882 122.820 -0.055 0.000 1.930 216 A HA -0.008 4.305 4.320 -0.012 0.000 0.217 216 A C 1.758 179.323 177.584 -0.032 0.000 1.175 216 A CA 1.676 53.690 52.037 -0.039 0.000 0.627 216 A CB -0.909 18.073 19.000 -0.031 0.000 0.815 216 A HN 0.966 nan 8.150 nan 0.000 0.443 217 E N -0.077 120.104 120.200 -0.032 0.000 2.204 217 E HA -0.273 4.070 4.350 -0.012 0.000 0.195 217 E C 1.809 178.395 176.600 -0.023 0.000 0.990 217 E CA 1.308 57.694 56.400 -0.023 0.000 0.821 217 E CB -0.464 29.223 29.700 -0.021 0.000 0.750 217 E HN 0.754 nan 8.360 nan 0.000 0.477 218 Q N 0.748 120.527 119.800 -0.035 0.000 2.170 218 Q HA -0.096 4.237 4.340 -0.012 0.000 0.203 218 Q C 2.391 178.378 176.000 -0.021 0.000 0.976 218 Q CA 1.525 57.309 55.803 -0.033 0.000 0.858 218 Q CB 0.054 28.758 28.738 -0.058 0.000 0.907 218 Q HN 0.225 nan 8.270 nan 0.000 0.433 219 V N 0.297 120.198 119.914 -0.023 0.000 2.407 219 V HA -0.194 3.919 4.120 -0.012 0.000 0.248 219 V C 2.214 178.304 176.094 -0.007 0.000 1.055 219 V CA 1.905 64.197 62.300 -0.013 0.000 1.049 219 V CB -1.103 30.712 31.823 -0.014 0.000 0.662 219 V HN 0.509 nan 8.190 nan 0.000 0.455 220 G N -0.151 108.644 108.800 -0.008 0.000 2.432 220 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.219 220 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.219 220 G C 1.212 176.112 174.900 -0.001 0.000 1.135 220 G CA 0.983 46.080 45.100 -0.004 0.000 0.767 220 G HN 0.524 nan 8.290 nan 0.000 0.550 221 D N 0.394 120.794 120.400 -0.001 0.000 2.117 221 D HA -0.076 4.556 4.640 -0.012 0.000 0.198 221 D C 2.775 179.078 176.300 0.006 0.000 0.982 221 D CA 0.689 54.692 54.000 0.004 0.000 0.828 221 D CB -0.394 40.410 40.800 0.006 0.000 0.967 221 D HN 0.226 nan 8.370 nan 0.000 0.464 222 V N 1.152 121.068 119.914 0.003 0.000 2.343 222 V HA -0.244 3.869 4.120 -0.012 0.000 0.247 222 V C 2.550 178.644 176.094 -0.001 0.000 1.051 222 V CA 1.522 63.823 62.300 0.002 0.000 1.036 222 V CB -0.449 31.376 31.823 0.003 0.000 0.654 222 V HN 0.035 nan 8.190 nan 0.000 0.451 223 R N 0.520 121.020 120.500 -0.001 0.000 2.070 223 R HA -0.130 4.203 4.340 -0.012 0.000 0.233 223 R C 2.360 178.660 176.300 -0.000 0.000 1.137 223 R CA 1.549 57.648 56.100 -0.002 0.000 0.945 223 R CB -0.362 29.937 30.300 -0.001 0.000 0.845 223 R HN 0.252 nan 8.270 nan 0.000 0.430 224 K N 0.070 120.471 120.400 0.002 0.000 2.057 224 K HA -0.032 4.281 4.320 -0.012 0.000 0.207 224 K C 1.976 178.580 176.600 0.007 0.000 1.049 224 K CA 1.484 57.774 56.287 0.005 0.000 0.931 224 K CB -0.519 31.985 32.500 0.007 0.000 0.714 224 K HN 0.310 nan 8.250 nan 0.000 0.440 225 A N 1.247 124.072 122.820 0.008 0.000 1.978 225 A HA -0.126 4.187 4.320 -0.012 0.000 0.220 225 A C 2.245 179.832 177.584 0.005 0.000 1.170 225 A CA 1.199 53.243 52.037 0.011 0.000 0.636 225 A CB -0.563 18.445 19.000 0.014 0.000 0.810 225 A HN 0.220 nan 8.150 nan 0.000 0.448 226 L N -1.333 119.887 121.223 -0.004 0.000 2.291 226 L HA 0.113 4.446 4.340 -0.012 0.000 0.214 226 L C 1.527 178.392 176.870 -0.009 0.000 1.120 226 L CA 0.452 55.284 54.840 -0.014 0.000 0.799 226 L CB -0.957 41.089 42.059 -0.022 0.000 0.925 226 L HN 0.681 nan 8.230 nan 0.000 0.446 227 G N -0.135 108.664 108.800 -0.003 0.000 2.855 227 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.352 227 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.352 227 G C -1.887 173.011 174.900 -0.003 0.000 1.415 227 G CA -0.241 44.859 45.100 0.000 0.000 0.871 227 G HN 0.088 nan 8.290 nan 0.000 0.543 228 P HA -0.035 nan 4.420 nan 0.000 0.218 228 P C 1.398 178.695 177.300 -0.005 0.000 1.149 228 P CA 1.640 64.739 63.100 -0.002 0.000 0.817 228 P CB 0.005 31.705 31.700 0.001 0.000 0.785 229 K N -0.623 119.772 120.400 -0.008 0.000 2.432 229 K HA 0.094 4.407 4.320 -0.012 0.000 0.196 229 K C 1.907 178.494 176.600 -0.022 0.000 1.038 229 K CA 0.881 57.160 56.287 -0.014 0.000 0.986 229 K CB -0.436 32.055 32.500 -0.015 0.000 0.782 229 K HN 0.149 nan 8.250 nan 0.000 0.485 230 G N 0.858 109.645 108.800 -0.021 0.000 3.393 230 G HA2 -0.076 3.877 3.960 -0.012 0.000 0.255 230 G HA3 -0.076 3.877 3.960 -0.012 0.000 0.255 230 G C 1.029 175.916 174.900 -0.022 0.000 1.097 230 G CA -0.410 44.673 45.100 -0.029 0.000 0.780 230 G HN 0.207 nan 8.290 nan 0.000 0.540 231 R N 0.193 120.684 120.500 -0.014 0.000 2.152 231 R HA -0.036 4.297 4.340 -0.012 0.000 0.232 231 R C 0.407 176.703 176.300 -0.007 0.000 1.117 231 R CA 1.457 57.552 56.100 -0.008 0.000 0.981 231 R CB -0.151 30.147 30.300 -0.004 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.751 121.144 120.400 -0.012 0.000 2.349 232 D HA 0.220 4.853 4.640 -0.012 0.000 0.214 232 D C 0.265 176.555 176.300 -0.016 0.000 1.063 232 D CA 0.134 54.128 54.000 -0.009 0.000 0.847 232 D CB 0.246 41.041 40.800 -0.009 0.000 0.933 232 D HN 0.249 nan 8.370 nan 0.000 0.513 233 I N 1.422 121.978 120.570 -0.023 0.000 2.371 233 I HA 0.106 4.269 4.170 -0.012 0.000 0.290 233 I C 0.669 176.776 176.117 -0.017 0.000 1.028 233 I CA -0.351 60.929 61.300 -0.032 0.000 1.345 233 I CB 0.894 38.863 38.000 -0.052 0.000 1.407 233 I HN -0.347 nan 8.210 nan 0.000 0.501 234 M N 6.952 126.548 119.600 -0.007 0.000 2.228 234 M HA 0.297 4.770 4.480 -0.012 0.000 0.351 234 M C -0.420 175.897 176.300 0.028 0.000 1.233 234 M CA 0.329 55.639 55.300 0.016 0.000 1.129 234 M CB 0.499 33.120 32.600 0.034 0.000 1.604 234 M HN 0.398 nan 8.290 nan 0.000 0.457 235 I N 4.774 125.363 120.570 0.033 0.000 2.330 235 I HA 0.273 4.436 4.170 -0.012 0.000 0.286 235 I C -0.515 175.640 176.117 0.064 0.000 1.025 235 I CA -0.565 60.761 61.300 0.044 0.000 1.197 235 I CB 0.647 38.660 38.000 0.022 0.000 1.358 235 I HN 0.478 nan 8.210 nan 0.000 0.467 236 I N 5.660 126.303 120.570 0.122 0.000 2.304 236 I HA 0.182 4.345 4.170 -0.012 0.000 0.291 236 I C 0.140 176.289 176.117 0.053 0.000 1.018 236 I CA -0.462 60.893 61.300 0.091 0.000 1.260 236 I CB 0.981 39.063 38.000 0.138 0.000 1.390 236 I HN 0.528 nan 8.210 nan 0.000 0.475 237 C N 6.579 125.882 119.300 0.005 0.000 2.415 237 C HA 0.244 4.697 4.460 -0.012 0.000 0.369 237 C C 0.976 175.951 174.990 -0.025 0.000 1.279 237 C CA -0.860 58.157 59.018 -0.002 0.000 1.886 237 C CB -0.443 27.288 27.740 -0.014 0.000 2.468 237 C HN 0.602 nan 8.230 nan 0.000 0.553 238 K N 3.552 123.951 120.400 -0.001 0.000 2.312 238 K HA 0.400 4.713 4.320 -0.012 0.000 0.287 238 K C -0.301 176.308 176.600 0.016 0.000 1.062 238 K CA -0.052 56.233 56.287 -0.004 0.000 0.934 238 K CB 0.457 32.978 32.500 0.034 0.000 1.027 238 K HN 0.515 nan 8.250 nan 0.000 0.478 239 I N 3.789 124.358 120.570 -0.001 0.000 2.297 239 I HA 0.102 4.265 4.170 -0.012 0.000 0.291 239 I C 0.595 176.737 176.117 0.042 0.000 1.033 239 I CA 0.247 61.550 61.300 0.005 0.000 1.253 239 I CB 1.046 39.037 38.000 -0.016 0.000 1.396 239 I HN 0.784 nan 8.210 nan 0.000 0.476 240 E N 4.109 124.364 120.200 0.092 0.000 2.606 240 E HA 0.076 4.419 4.350 -0.012 0.000 0.224 240 E C -0.028 176.677 176.600 0.175 0.000 0.930 240 E CA -0.088 56.403 56.400 0.151 0.000 1.125 240 E CB 0.818 30.671 29.700 0.254 0.000 1.123 240 E HN 0.744 nan 8.360 nan 0.000 0.522 241 N N -0.673 118.105 118.700 0.130 0.000 2.934 241 N HA -0.025 4.708 4.740 -0.012 0.000 0.253 241 N C 0.602 176.128 175.510 0.026 0.000 1.466 241 N CA -0.345 52.781 53.050 0.128 0.000 0.858 241 N CB 0.512 39.132 38.487 0.220 0.000 1.459 241 N HN -0.048 nan 8.380 nan 0.000 0.532 242 H N -0.839 118.244 119.070 0.021 0.000 2.353 242 H HA -0.068 4.480 4.556 -0.012 0.000 0.298 242 H C 1.311 176.626 175.328 -0.021 0.000 1.103 242 H CA 2.046 58.094 56.048 0.000 0.000 1.293 242 H CB -0.112 29.651 29.762 0.001 0.000 1.372 242 H HN 0.606 nan 8.280 nan 0.000 0.501 243 Q N 0.450 119.764 119.800 -0.811 0.000 2.045 243 Q HA -0.138 4.195 4.340 -0.012 0.000 0.206 243 Q C 2.833 178.677 176.000 -0.259 0.000 0.991 243 Q CA 1.450 56.940 55.803 -0.522 0.000 0.851 243 Q CB -0.433 27.982 28.738 -0.539 0.000 0.911 243 Q HN 0.745 nan 8.270 nan 0.000 0.418 244 G N 0.002 108.664 108.800 -0.230 0.000 2.422 244 G HA2 -0.213 3.740 3.960 -0.012 0.000 0.218 244 G HA3 -0.213 3.740 3.960 -0.012 0.000 0.218 244 G C 1.485 176.333 174.900 -0.085 0.000 1.146 244 G CA 0.887 45.900 45.100 -0.145 0.000 0.769 244 G HN 0.222 nan 8.290 nan 0.000 0.547 245 V N 0.219 120.097 119.914 -0.060 0.000 2.427 245 V HA -0.186 3.927 4.120 -0.012 0.000 0.248 245 V C 2.710 178.791 176.094 -0.022 0.000 1.051 245 V CA 2.173 64.460 62.300 -0.022 0.000 1.048 245 V CB -0.309 31.521 31.823 0.012 0.000 0.666 245 V HN 0.464 nan 8.190 nan 0.000 0.456 246 Q N -0.101 119.681 119.800 -0.031 0.000 2.172 246 Q HA -0.099 4.234 4.340 -0.012 0.000 0.200 246 Q C 1.466 177.445 176.000 -0.033 0.000 0.964 246 Q CA 1.134 56.926 55.803 -0.018 0.000 0.855 246 Q CB 0.101 28.837 28.738 -0.003 0.000 0.918 246 Q HN 0.579 nan 8.270 nan 0.000 0.444 247 N N 0.177 118.843 118.700 -0.056 0.000 2.235 247 N HA 0.004 4.737 4.740 -0.012 0.000 0.209 247 N C 0.974 176.457 175.510 -0.046 0.000 1.122 247 N CA 0.034 53.052 53.050 -0.054 0.000 0.845 247 N CB 0.407 38.850 38.487 -0.073 0.000 1.004 247 N HN 0.225 nan 8.380 nan 0.000 0.499 248 I N 1.681 122.228 120.570 -0.040 0.000 2.194 248 I HA -0.286 3.877 4.170 -0.012 0.000 0.246 248 I C 1.358 177.458 176.117 -0.029 0.000 1.093 248 I CA 1.646 62.925 61.300 -0.034 0.000 1.355 248 I CB -0.033 37.951 38.000 -0.027 0.000 1.046 248 I HN -0.002 nan 8.210 nan 0.000 0.413 249 D N -0.177 120.208 120.400 -0.025 0.000 2.104 249 D HA -0.177 4.456 4.640 -0.012 0.000 0.194 249 D C 2.494 178.780 176.300 -0.022 0.000 0.994 249 D CA 1.926 55.913 54.000 -0.022 0.000 0.830 249 D CB -0.477 40.311 40.800 -0.020 0.000 0.959 249 D HN 0.532 nan 8.370 nan 0.000 0.452 250 S N -0.050 115.635 115.700 -0.025 0.000 2.406 250 S HA -0.059 4.404 4.470 -0.012 0.000 0.228 250 S C 2.258 176.843 174.600 -0.026 0.000 1.020 250 S CA 0.363 58.549 58.200 -0.024 0.000 0.965 250 S CB -0.525 62.659 63.200 -0.026 0.000 0.798 250 S HN 0.231 nan 8.310 nan 0.000 0.488 251 I N 1.367 121.918 120.570 -0.032 0.000 2.202 251 I HA -0.114 4.049 4.170 -0.012 0.000 0.242 251 I C 2.459 178.561 176.117 -0.024 0.000 1.091 251 I CA 1.320 62.600 61.300 -0.033 0.000 1.368 251 I CB -0.397 37.577 38.000 -0.044 0.000 1.058 251 I HN 0.260 nan 8.210 nan 0.000 0.410 252 I N 0.678 121.235 120.570 -0.023 0.000 2.163 252 I HA -0.330 3.833 4.170 -0.012 0.000 0.243 252 I C 2.618 178.726 176.117 -0.014 0.000 1.085 252 I CA 1.594 62.883 61.300 -0.018 0.000 1.347 252 I CB -0.294 37.695 38.000 -0.019 0.000 1.044 252 I HN 0.269 nan 8.210 nan 0.000 0.408 253 E N 1.098 121.290 120.200 -0.013 0.000 2.070 253 E HA -0.266 4.077 4.350 -0.012 0.000 0.197 253 E C 2.002 178.598 176.600 -0.007 0.000 1.004 253 E CA 1.658 58.052 56.400 -0.009 0.000 0.805 253 E CB 0.013 29.707 29.700 -0.009 0.000 0.744 253 E HN 0.348 nan 8.360 nan 0.000 0.451 254 E N 0.245 120.439 120.200 -0.009 0.000 2.230 254 E HA 0.009 4.352 4.350 -0.012 0.000 0.192 254 E C 1.079 177.677 176.600 -0.004 0.000 0.987 254 E CA 0.765 57.160 56.400 -0.007 0.000 0.841 254 E CB -0.083 29.610 29.700 -0.011 0.000 0.783 254 E HN 0.335 nan 8.360 nan 0.000 0.481 255 S N 0.441 116.138 115.700 -0.005 0.000 2.694 255 S HA 0.219 4.682 4.470 -0.012 0.000 0.278 255 S C 0.546 175.149 174.600 0.004 0.000 1.152 255 S CA -0.638 57.562 58.200 0.000 0.000 1.010 255 S CB 1.133 64.332 63.200 -0.003 0.000 1.104 255 S HN -0.160 nan 8.310 nan 0.000 0.547 256 D N -0.096 120.311 120.400 0.012 0.000 2.398 256 D HA 0.385 5.018 4.640 -0.012 0.000 0.210 256 D C 0.732 177.040 176.300 0.013 0.000 1.094 256 D CA 0.613 54.622 54.000 0.015 0.000 0.839 256 D CB 0.649 41.462 40.800 0.023 0.000 0.963 256 D HN 0.798 nan 8.370 nan 0.000 0.506 257 G N 0.264 109.067 108.800 0.006 0.000 2.324 257 G HA2 0.325 4.278 3.960 -0.012 0.000 0.293 257 G HA3 0.325 4.278 3.960 -0.012 0.000 0.293 257 G C -2.032 172.854 174.900 -0.023 0.000 1.297 257 G CA -0.736 44.360 45.100 -0.007 0.000 0.853 257 G HN -0.055 nan 8.290 nan 0.000 0.535 258 I N 0.494 121.035 120.570 -0.049 0.000 2.656 258 I HA 0.515 4.678 4.170 -0.012 0.000 0.292 258 I C -0.345 175.703 176.117 -0.114 0.000 1.144 258 I CA -0.633 60.627 61.300 -0.066 0.000 1.038 258 I CB 1.974 39.946 38.000 -0.046 0.000 1.244 258 I HN 0.741 nan 8.210 nan 0.000 0.420 259 M N 5.931 125.447 119.600 -0.141 0.000 2.205 259 M HA 0.492 4.965 4.480 -0.012 0.000 0.344 259 M C -1.378 174.865 176.300 -0.095 0.000 1.085 259 M CA -0.676 54.519 55.300 -0.174 0.000 1.001 259 M CB 1.566 33.995 32.600 -0.284 0.000 1.626 259 M HN 0.297 nan 8.290 nan 0.000 0.442 260 V N 5.170 125.039 119.914 -0.075 0.000 2.353 260 V HA 0.362 4.475 4.120 -0.012 0.000 0.264 260 V C 0.426 176.502 176.094 -0.031 0.000 1.049 260 V CA -0.536 61.741 62.300 -0.039 0.000 0.896 260 V CB 0.392 32.199 31.823 -0.026 0.000 1.025 260 V HN 0.892 nan 8.190 nan 0.000 0.475 261 A N 5.277 128.089 122.820 -0.013 0.000 2.798 261 A HA 0.445 4.758 4.320 -0.012 0.000 0.316 261 A C 1.342 178.935 177.584 0.016 0.000 1.506 261 A CA -0.486 51.552 52.037 0.001 0.000 1.162 261 A CB -0.165 18.845 19.000 0.017 0.000 1.138 261 A HN 0.854 nan 8.150 nan 0.000 0.532 262 R N 1.547 122.053 120.500 0.010 0.000 2.091 262 R HA -0.124 4.209 4.340 -0.012 0.000 0.238 262 R C 2.339 178.653 176.300 0.025 0.000 1.136 262 R CA 2.077 58.187 56.100 0.017 0.000 0.959 262 R CB -0.363 29.944 30.300 0.012 0.000 0.856 262 R HN 0.680 nan 8.270 nan 0.000 0.437 263 G N 0.798 109.612 108.800 0.023 0.000 2.446 263 G HA2 -0.287 3.665 3.960 -0.012 0.000 0.217 263 G HA3 -0.287 3.665 3.960 -0.012 0.000 0.217 263 G C 0.695 175.615 174.900 0.034 0.000 1.168 263 G CA 1.337 46.453 45.100 0.026 0.000 0.771 263 G HN 0.268 nan 8.290 nan 0.000 0.551 264 D N 0.530 120.952 120.400 0.036 0.000 2.097 264 D HA -0.064 4.569 4.640 -0.012 0.000 0.195 264 D C 2.518 178.857 176.300 0.065 0.000 0.989 264 D CA 0.442 54.468 54.000 0.044 0.000 0.827 264 D CB -0.386 40.440 40.800 0.043 0.000 0.966 264 D HN 0.294 nan 8.370 nan 0.000 0.456 265 L N 0.486 121.747 121.223 0.064 0.000 2.127 265 L HA -0.079 4.254 4.340 -0.012 0.000 0.211 265 L C 2.404 179.317 176.870 0.071 0.000 1.089 265 L CA 1.350 56.233 54.840 0.072 0.000 0.757 265 L CB -0.564 41.528 42.059 0.055 0.000 0.899 265 L HN 0.150 nan 8.230 nan 0.000 0.434 266 G N -1.129 107.705 108.800 0.057 0.000 2.598 266 G HA2 -0.076 3.877 3.960 -0.012 0.000 0.215 266 G HA3 -0.076 3.877 3.960 -0.012 0.000 0.215 266 G C 1.526 176.469 174.900 0.072 0.000 1.131 266 G CA 0.376 45.508 45.100 0.053 0.000 0.785 266 G HN 0.194 nan 8.290 nan 0.000 0.539 267 V N 1.338 121.308 119.914 0.093 0.000 2.358 267 V HA -0.142 3.971 4.120 -0.012 0.000 0.246 267 V C 2.632 178.875 176.094 0.249 0.000 1.047 267 V CA 2.390 64.778 62.300 0.146 0.000 1.035 267 V CB -0.202 31.706 31.823 0.142 0.000 0.658 267 V HN 0.786 nan 8.190 nan 0.000 0.452 268 E N -0.638 119.659 120.200 0.160 0.000 2.447 268 E HA 0.214 4.557 4.350 -0.012 0.000 0.204 268 E C 0.552 177.194 176.600 0.071 0.000 0.977 268 E CA -0.017 56.444 56.400 0.103 0.000 0.950 268 E CB 0.262 29.966 29.700 0.007 0.000 0.975 268 E HN 0.515 nan 8.360 nan 0.000 0.496 269 I N 2.763 123.377 120.570 0.073 0.000 2.377 269 I HA 0.332 4.495 4.170 -0.012 0.000 0.293 269 I C -2.366 173.775 176.117 0.041 0.000 0.987 269 I CA -3.015 58.314 61.300 0.050 0.000 1.185 269 I CB 1.524 39.557 38.000 0.056 0.000 1.341 269 I HN -0.183 nan 8.210 nan 0.000 0.455 270 P HA -0.009 nan 4.420 nan 0.000 0.267 270 P C 0.440 177.751 177.300 0.018 0.000 1.200 270 P CA 0.040 63.151 63.100 0.018 0.000 0.772 270 P CB 0.799 32.505 31.700 0.010 0.000 0.855 271 A N 3.920 126.748 122.820 0.014 0.000 1.917 271 A HA -0.238 4.075 4.320 -0.012 0.000 0.219 271 A C 1.866 179.458 177.584 0.013 0.000 1.182 271 A CA 1.853 53.898 52.037 0.014 0.000 0.633 271 A CB -1.046 17.959 19.000 0.009 0.000 0.819 271 A HN 0.695 nan 8.150 nan 0.000 0.448 272 E N 0.472 120.678 120.200 0.010 0.000 2.268 272 E HA -0.190 4.153 4.350 -0.012 0.000 0.195 272 E C 1.556 178.163 176.600 0.011 0.000 0.995 272 E CA 1.455 57.861 56.400 0.010 0.000 0.836 272 E CB -0.356 29.348 29.700 0.006 0.000 0.763 272 E HN 0.678 nan 8.360 nan 0.000 0.491 273 K N 0.600 121.008 120.400 0.013 0.000 2.243 273 K HA 0.059 4.372 4.320 -0.012 0.000 0.201 273 K C 2.226 178.838 176.600 0.019 0.000 1.051 273 K CA 0.732 57.028 56.287 0.015 0.000 0.970 273 K CB 0.232 32.742 32.500 0.016 0.000 0.755 273 K HN -0.039 nan 8.250 nan 0.000 0.465 274 V N 1.069 120.996 119.914 0.021 0.000 2.427 274 V HA -0.207 3.906 4.120 -0.012 0.000 0.248 274 V C 2.212 178.317 176.094 0.019 0.000 1.051 274 V CA 1.315 63.629 62.300 0.023 0.000 1.048 274 V CB -0.252 31.587 31.823 0.026 0.000 0.666 274 V HN 0.052 nan 8.190 nan 0.000 0.456 275 V N -0.105 119.819 119.914 0.017 0.000 2.282 275 V HA -0.263 3.850 4.120 -0.012 0.000 0.249 275 V C 2.415 178.519 176.094 0.017 0.000 1.057 275 V CA 2.198 64.508 62.300 0.018 0.000 1.032 275 V CB -0.498 31.335 31.823 0.017 0.000 0.645 275 V HN 0.421 nan 8.190 nan 0.000 0.447 276 V N 0.034 119.957 119.914 0.014 0.000 2.307 276 V HA -0.218 3.895 4.120 -0.012 0.000 0.245 276 V C 2.710 178.810 176.094 0.011 0.000 1.045 276 V CA 1.829 64.136 62.300 0.011 0.000 1.024 276 V CB -1.178 30.650 31.823 0.008 0.000 0.651 276 V HN 0.559 nan 8.190 nan 0.000 0.449 277 A N -0.523 122.304 122.820 0.013 0.000 1.917 277 A HA -0.380 3.933 4.320 -0.012 0.000 0.219 277 A C 2.268 179.858 177.584 0.010 0.000 1.182 277 A CA 2.521 54.566 52.037 0.012 0.000 0.633 277 A CB -0.675 18.336 19.000 0.018 0.000 0.819 277 A HN 0.636 nan 8.150 nan 0.000 0.448 278 Q N -0.258 119.550 119.800 0.012 0.000 2.061 278 Q HA -0.252 4.081 4.340 -0.012 0.000 0.204 278 Q C 2.007 178.017 176.000 0.017 0.000 0.984 278 Q CA 2.097 57.907 55.803 0.012 0.000 0.846 278 Q CB -0.163 28.584 28.738 0.015 0.000 0.902 278 Q HN 0.723 nan 8.270 nan 0.000 0.421 279 K N 0.073 120.484 120.400 0.019 0.000 2.032 279 K HA -0.144 4.169 4.320 -0.012 0.000 0.209 279 K C 2.125 178.732 176.600 0.011 0.000 1.048 279 K CA 1.650 57.949 56.287 0.020 0.000 0.927 279 K CB -0.182 32.326 32.500 0.014 0.000 0.712 279 K HN 0.294 nan 8.250 nan 0.000 0.441 280 I N 0.669 121.242 120.570 0.004 0.000 2.179 280 I HA -0.281 3.882 4.170 -0.012 0.000 0.242 280 I C 2.072 178.188 176.117 -0.002 0.000 1.088 280 I CA 0.963 62.262 61.300 -0.002 0.000 1.357 280 I CB -0.209 37.789 38.000 -0.003 0.000 1.051 280 I HN 0.048 nan 8.210 nan 0.000 0.409 281 L N 0.333 121.556 121.223 -0.000 0.000 2.056 281 L HA -0.150 4.182 4.340 -0.012 0.000 0.207 281 L C 2.338 179.208 176.870 -0.000 0.000 1.078 281 L CA 1.775 56.612 54.840 -0.005 0.000 0.749 281 L CB -0.572 41.482 42.059 -0.008 0.000 0.901 281 L HN 0.150 nan 8.230 nan 0.000 0.433 282 I N -1.420 119.156 120.570 0.010 0.000 2.179 282 I HA -0.325 3.838 4.170 -0.012 0.000 0.242 282 I C 2.403 178.542 176.117 0.038 0.000 1.088 282 I CA 1.284 62.599 61.300 0.026 0.000 1.357 282 I CB -0.324 37.703 38.000 0.045 0.000 1.051 282 I HN 0.183 nan 8.210 nan 0.000 0.409 283 S N 0.480 116.198 115.700 0.030 0.000 2.368 283 S HA -0.173 4.290 4.470 -0.012 0.000 0.225 283 S C 1.932 176.532 174.600 0.000 0.000 1.030 283 S CA 1.206 59.416 58.200 0.017 0.000 0.999 283 S CB -0.187 63.004 63.200 -0.015 0.000 0.844 283 S HN 0.351 nan 8.310 nan 0.000 0.459 284 K N 0.412 120.808 120.400 -0.007 0.000 2.063 284 K HA -0.104 4.208 4.320 -0.012 0.000 0.208 284 K C 2.353 178.945 176.600 -0.014 0.000 1.048 284 K CA 1.522 57.800 56.287 -0.014 0.000 0.928 284 K CB -0.415 32.076 32.500 -0.015 0.000 0.713 284 K HN 0.353 nan 8.250 nan 0.000 0.442 285 C N 0.863 120.158 119.300 -0.008 0.000 2.446 285 C HA -0.070 4.383 4.460 -0.012 0.000 0.277 285 C C 2.208 177.192 174.990 -0.010 0.000 1.275 285 C CA 0.707 59.718 59.018 -0.011 0.000 1.727 285 C CB -1.263 26.471 27.740 -0.011 0.000 2.010 285 C HN 0.542 nan 8.230 nan 0.000 0.486 286 N N 0.644 119.350 118.700 0.010 0.000 2.094 286 N HA -0.151 4.582 4.740 -0.012 0.000 0.191 286 N C 1.502 176.994 175.510 -0.030 0.000 1.023 286 N CA 1.442 54.506 53.050 0.023 0.000 0.857 286 N CB -0.136 38.419 38.487 0.115 0.000 1.013 286 N HN 0.326 nan 8.380 nan 0.000 0.426 287 V N 0.937 120.830 119.914 -0.036 0.000 2.548 287 V HA -0.080 4.033 4.120 -0.012 0.000 0.249 287 V C 2.167 178.220 176.094 -0.069 0.000 1.055 287 V CA 1.543 63.803 62.300 -0.067 0.000 1.065 287 V CB -0.573 31.219 31.823 -0.052 0.000 0.681 287 V HN 0.338 nan 8.190 nan 0.000 0.462 288 A N -0.220 122.573 122.820 -0.046 0.000 2.119 288 A HA 0.293 4.606 4.320 -0.012 0.000 0.217 288 A C 2.015 179.571 177.584 -0.046 0.000 1.153 288 A CA 1.106 53.120 52.037 -0.038 0.000 0.692 288 A CB -0.623 18.363 19.000 -0.024 0.000 0.799 288 A HN 1.250 nan 8.150 nan 0.000 0.458 289 G N -0.675 108.089 108.800 -0.061 0.000 2.198 289 G HA2 -0.252 3.700 3.960 -0.012 0.000 0.257 289 G HA3 -0.252 3.700 3.960 -0.012 0.000 0.257 289 G C -0.045 174.837 174.900 -0.029 0.000 1.042 289 G CA 0.611 45.675 45.100 -0.060 0.000 0.791 289 G HN 0.603 nan 8.290 nan 0.000 0.502 290 K N 0.592 120.978 120.400 -0.023 0.000 2.221 290 K HA 0.496 4.809 4.320 -0.012 0.000 0.258 290 K C -2.508 174.084 176.600 -0.013 0.000 0.944 290 K CA -2.261 54.018 56.287 -0.013 0.000 0.823 290 K CB 2.213 34.707 32.500 -0.010 0.000 1.113 290 K HN -0.051 nan 8.250 nan 0.000 0.431 291 P HA -0.081 nan 4.420 nan 0.000 0.265 291 P C -0.924 176.361 177.300 -0.025 0.000 1.187 291 P CA -0.229 62.864 63.100 -0.011 0.000 0.766 291 P CB 0.582 32.284 31.700 0.002 0.000 0.820 292 V N 4.795 124.690 119.914 -0.032 0.000 2.638 292 V HA 0.510 4.623 4.120 -0.012 0.000 0.306 292 V C -0.784 175.274 176.094 -0.061 0.000 1.052 292 V CA -0.858 61.415 62.300 -0.046 0.000 0.885 292 V CB 1.451 33.258 31.823 -0.028 0.000 0.999 292 V HN 0.283 nan 8.190 nan 0.000 0.424 293 I N 6.215 126.727 120.570 -0.096 0.000 2.404 293 I HA 0.433 4.596 4.170 -0.012 0.000 0.293 293 I C -0.214 175.846 176.117 -0.095 0.000 0.992 293 I CA -0.368 60.863 61.300 -0.115 0.000 1.149 293 I CB 1.621 39.491 38.000 -0.217 0.000 1.315 293 I HN 0.625 nan 8.210 nan 0.000 0.446 294 C N 6.766 126.025 119.300 -0.069 0.000 2.285 294 C HA 0.861 5.314 4.460 -0.012 0.000 0.335 294 C C 0.415 175.375 174.990 -0.050 0.000 1.267 294 C CA -0.094 58.894 59.018 -0.051 0.000 1.762 294 C CB -0.918 26.800 27.740 -0.036 0.000 2.365 294 C HN 0.864 nan 8.230 nan 0.000 0.527 295 A N 4.809 127.603 122.820 -0.045 0.000 2.515 295 A HA 0.956 5.269 4.320 -0.012 0.000 0.296 295 A C 0.024 177.602 177.584 -0.010 0.000 1.094 295 A CA 0.409 52.425 52.037 -0.033 0.000 0.718 295 A CB 1.010 19.974 19.000 -0.060 0.000 1.307 295 A HN 2.417 nan 8.150 nan 0.000 0.408 296 T N -0.998 113.559 114.554 0.005 0.000 0.541 296 T HA -0.151 4.192 4.350 -0.012 0.000 0.774 296 T C -0.011 174.697 174.700 0.013 0.000 0.992 296 T CA 1.066 63.175 62.100 0.016 0.000 4.077 296 T CB -1.720 67.159 68.868 0.020 0.000 2.303 296 T HN 2.263 nan 8.240 nan 0.000 0.398 297 Q N 1.228 121.039 119.800 0.017 0.000 2.451 297 Q HA -0.234 4.099 4.340 -0.012 0.000 0.305 297 Q C 0.972 176.977 176.000 0.009 0.000 1.345 297 Q CA 1.228 57.040 55.803 0.015 0.000 0.854 297 Q CB -0.955 27.792 28.738 0.015 0.000 1.162 297 Q HN 0.723 nan 8.270 nan 0.000 0.440 298 M N -0.793 118.811 119.600 0.007 0.000 2.530 298 M HA 0.103 4.576 4.480 -0.012 0.000 0.245 298 M C 1.104 177.403 176.300 -0.001 0.000 1.198 298 M CA 1.207 56.505 55.300 -0.002 0.000 1.225 298 M CB 0.200 32.796 32.600 -0.006 0.000 1.232 298 M HN 0.325 nan 8.290 nan 0.000 0.494 299 L N 0.200 121.428 121.223 0.008 0.000 2.960 299 L HA 0.224 4.557 4.340 -0.012 0.000 0.274 299 L C 1.358 178.242 176.870 0.023 0.000 1.327 299 L CA -0.164 54.688 54.840 0.020 0.000 0.860 299 L CB 0.528 42.607 42.059 0.033 0.000 1.239 299 L HN 0.320 nan 8.230 nan 0.000 0.551 300 E N 0.789 121.000 120.200 0.017 0.000 2.085 300 E HA -0.237 4.106 4.350 -0.012 0.000 0.194 300 E C 2.064 178.671 176.600 0.011 0.000 0.994 300 E CA 1.812 58.219 56.400 0.011 0.000 0.801 300 E CB 0.302 30.014 29.700 0.019 0.000 0.743 300 E HN 0.602 nan 8.360 nan 0.000 0.453 301 S N -0.039 115.679 115.700 0.030 0.000 2.474 301 S HA -0.123 4.340 4.470 -0.012 0.000 0.235 301 S C 1.766 176.393 174.600 0.045 0.000 0.997 301 S CA 0.653 58.881 58.200 0.046 0.000 0.949 301 S CB -0.118 63.111 63.200 0.049 0.000 0.766 301 S HN 0.246 nan 8.310 nan 0.000 0.517 302 M N 1.627 121.246 119.600 0.031 0.000 2.628 302 M HA 0.095 4.568 4.480 -0.012 0.000 0.232 302 M C 1.104 177.430 176.300 0.043 0.000 1.128 302 M CA 0.355 55.679 55.300 0.039 0.000 1.040 302 M CB -0.423 32.205 32.600 0.047 0.000 1.608 302 M HN 0.344 nan 8.290 nan 0.000 0.507 303 T N -0.434 114.074 114.554 -0.078 0.000 2.777 303 T HA -0.124 4.219 4.350 -0.012 0.000 0.266 303 T C 0.571 174.985 174.700 -0.476 0.000 1.040 303 T CA 1.480 63.373 62.100 -0.346 0.000 1.141 303 T CB -0.082 68.450 68.868 -0.560 0.000 0.868 303 T HN 0.475 nan 8.240 nan 0.000 0.444 304 Y N 0.308 120.706 120.300 0.163 0.000 2.425 304 Y HA 0.392 4.935 4.550 -0.012 0.000 0.261 304 Y C 0.582 176.644 175.900 0.270 0.000 1.084 304 Y CA -1.320 56.886 58.100 0.177 0.000 1.248 304 Y CB -0.075 38.439 38.460 0.090 0.000 1.270 304 Y HN 0.136 nan 8.280 nan 0.000 0.524 305 N N 3.385 122.256 118.700 0.285 0.000 2.473 305 N HA 0.159 4.892 4.740 -0.012 0.000 0.291 305 N C -2.136 173.292 175.510 -0.137 0.000 1.083 305 N CA -1.651 51.479 53.050 0.133 0.000 0.951 305 N CB 1.235 39.758 38.487 0.059 0.000 1.164 305 N HN -0.134 nan 8.380 nan 0.000 0.480 306 P HA 0.002 nan 4.420 nan 0.000 0.242 306 P C -0.189 176.810 177.300 -0.501 0.000 1.197 306 P CA 0.884 63.386 63.100 -0.996 0.000 0.765 306 P CB 0.415 31.699 31.700 -0.693 0.000 0.936 307 R N 0.262 120.604 120.500 -0.262 0.000 2.626 307 R HA 0.516 4.849 4.340 -0.012 0.000 0.274 307 R C -2.802 173.471 176.300 -0.045 0.000 1.031 307 R CA -2.252 53.749 56.100 -0.164 0.000 0.898 307 R CB 1.607 31.822 30.300 -0.142 0.000 1.222 307 R HN -0.129 nan 8.270 nan 0.000 0.455 308 P HA 0.263 nan 4.420 nan 0.000 0.281 308 P C -0.732 176.610 177.300 0.069 0.000 1.281 308 P CA -0.492 62.655 63.100 0.079 0.000 0.811 308 P CB 0.771 32.561 31.700 0.150 0.000 1.154 309 T N -2.546 112.041 114.554 0.056 0.000 2.868 309 T HA 0.172 4.515 4.350 -0.012 0.000 0.292 309 T C 1.373 176.106 174.700 0.055 0.000 1.028 309 T CA -0.447 61.681 62.100 0.047 0.000 1.059 309 T CB 0.607 69.496 68.868 0.035 0.000 0.991 309 T HN 0.343 nan 8.240 nan 0.000 0.531 310 R N 0.861 121.389 120.500 0.048 0.000 2.096 310 R HA -0.087 4.246 4.340 -0.012 0.000 0.235 310 R C 2.515 178.835 176.300 0.032 0.000 1.127 310 R CA 1.486 57.614 56.100 0.046 0.000 0.968 310 R CB -1.034 29.289 30.300 0.038 0.000 0.861 310 R HN 0.880 nan 8.270 nan 0.000 0.440 311 A N 0.877 123.713 122.820 0.027 0.000 1.972 311 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 311 A C 1.864 179.458 177.584 0.017 0.000 1.169 311 A CA 1.354 53.404 52.037 0.022 0.000 0.635 311 A CB -0.275 18.736 19.000 0.020 0.000 0.810 311 A HN 0.444 nan 8.150 nan 0.000 0.446 312 E N -0.357 119.854 120.200 0.019 0.000 2.072 312 E HA -0.117 4.226 4.350 -0.012 0.000 0.191 312 E C 1.992 178.582 176.600 -0.016 0.000 0.985 312 E CA 1.255 57.660 56.400 0.009 0.000 0.801 312 E CB -0.273 29.440 29.700 0.022 0.000 0.750 312 E HN 0.396 nan 8.360 nan 0.000 0.452 313 V N 1.177 121.081 119.914 -0.017 0.000 2.287 313 V HA -0.300 3.813 4.120 -0.012 0.000 0.248 313 V C 2.516 178.575 176.094 -0.058 0.000 1.053 313 V CA 2.051 64.305 62.300 -0.078 0.000 1.027 313 V CB -0.677 31.114 31.823 -0.052 0.000 0.646 313 V HN 0.321 nan 8.190 nan 0.000 0.447 314 S N -0.100 115.594 115.700 -0.010 0.000 2.368 314 S HA -0.287 4.176 4.470 -0.012 0.000 0.225 314 S C 1.907 176.518 174.600 0.019 0.000 1.030 314 S CA 2.045 60.256 58.200 0.019 0.000 0.999 314 S CB -0.530 62.689 63.200 0.032 0.000 0.844 314 S HN 0.683 nan 8.310 nan 0.000 0.459 315 D N 0.665 121.068 120.400 0.004 0.000 2.104 315 D HA -0.103 4.530 4.640 -0.012 0.000 0.194 315 D C 1.930 178.218 176.300 -0.021 0.000 0.994 315 D CA 1.687 55.688 54.000 0.002 0.000 0.830 315 D CB -0.533 40.267 40.800 -0.001 0.000 0.959 315 D HN 0.332 nan 8.370 nan 0.000 0.452 316 V N 0.861 120.743 119.914 -0.053 0.000 2.295 316 V HA -0.208 3.905 4.120 -0.012 0.000 0.246 316 V C 2.644 178.659 176.094 -0.131 0.000 1.049 316 V CA 1.842 64.087 62.300 -0.092 0.000 1.024 316 V CB -1.053 30.694 31.823 -0.126 0.000 0.648 316 V HN 0.332 nan 8.190 nan 0.000 0.447 317 A N 0.414 123.153 122.820 -0.134 0.000 1.908 317 A HA -0.239 4.074 4.320 -0.012 0.000 0.218 317 A C 2.075 179.514 177.584 -0.243 0.000 1.181 317 A CA 2.086 53.983 52.037 -0.233 0.000 0.627 317 A CB -0.656 18.294 19.000 -0.083 0.000 0.818 317 A HN 0.604 nan 8.150 nan 0.000 0.445 318 N N 0.135 118.857 118.700 0.038 0.000 2.331 318 N HA -0.038 4.695 4.740 -0.012 0.000 0.180 318 N C 1.877 177.437 175.510 0.084 0.000 1.019 318 N CA 1.137 54.301 53.050 0.190 0.000 0.881 318 N CB -0.372 38.222 38.487 0.178 0.000 0.972 318 N HN 0.485 nan 8.380 nan 0.000 0.435 319 A N 0.970 123.787 122.820 -0.005 0.000 1.908 319 A HA -0.109 4.204 4.320 -0.012 0.000 0.218 319 A C 2.499 180.057 177.584 -0.044 0.000 1.181 319 A CA 1.347 53.373 52.037 -0.018 0.000 0.627 319 A CB -0.740 18.234 19.000 -0.043 0.000 0.818 319 A HN 0.094 nan 8.150 nan 0.000 0.445 320 V N -1.139 118.684 119.914 -0.151 0.000 2.307 320 V HA -0.222 3.891 4.120 -0.012 0.000 0.245 320 V C 2.320 178.336 176.094 -0.129 0.000 1.045 320 V CA 1.999 64.165 62.300 -0.224 0.000 1.024 320 V CB -1.069 30.514 31.823 -0.399 0.000 0.651 320 V HN 0.535 nan 8.190 nan 0.000 0.449 321 F N 1.016 120.993 119.950 0.046 0.000 2.171 321 F HA -0.130 4.390 4.527 -0.012 0.000 0.300 321 F C 2.222 178.134 175.800 0.186 0.000 1.090 321 F CA 1.353 59.419 58.000 0.110 0.000 1.293 321 F CB -1.306 37.740 39.000 0.077 0.000 1.013 321 F HN 0.242 nan 8.300 nan 0.000 0.486 322 N N -0.652 118.217 118.700 0.281 0.000 2.272 322 N HA -0.051 4.682 4.740 -0.012 0.000 0.185 322 N C 1.396 177.085 175.510 0.299 0.000 1.014 322 N CA 0.842 54.023 53.050 0.218 0.000 0.870 322 N CB -0.245 38.314 38.487 0.121 0.000 0.975 322 N HN 0.403 nan 8.380 nan 0.000 0.433 323 G N -0.038 108.919 108.800 0.262 0.000 2.141 323 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.164 323 G HA3 -0.145 3.808 3.960 -0.012 0.000 0.164 323 G C -0.016 174.904 174.900 0.033 0.000 1.009 323 G CA -0.111 45.097 45.100 0.180 0.000 0.677 323 G HN 0.487 nan 8.290 nan 0.000 0.508 324 A N -0.181 122.641 122.820 0.003 0.000 2.498 324 A HA 0.549 4.862 4.320 -0.012 0.000 0.239 324 A C 1.071 178.621 177.584 -0.057 0.000 1.068 324 A CA 1.129 53.151 52.037 -0.026 0.000 0.766 324 A CB 0.251 19.231 19.000 -0.034 0.000 1.003 324 A HN 0.305 nan 8.150 nan 0.000 0.497 325 D N -0.013 120.359 120.400 -0.047 0.000 2.162 325 D HA 0.060 4.693 4.640 -0.012 0.000 0.203 325 D C -0.035 176.240 176.300 -0.042 0.000 0.967 325 D CA 1.323 55.295 54.000 -0.047 0.000 0.840 325 D CB 0.090 40.872 40.800 -0.029 0.000 0.972 325 D HN 0.502 nan 8.370 nan 0.000 0.482 326 C N 0.050 119.325 119.300 -0.042 0.000 2.797 326 C HA 0.656 5.109 4.460 -0.012 0.000 0.306 326 C C -0.576 174.388 174.990 -0.043 0.000 1.207 326 C CA -1.141 57.857 59.018 -0.033 0.000 1.507 326 C CB 1.508 29.234 27.740 -0.023 0.000 2.028 326 C HN 0.111 nan 8.230 nan 0.000 0.475 327 V N 1.186 121.080 119.914 -0.034 0.000 2.628 327 V HA 0.762 4.875 4.120 -0.012 0.000 0.306 327 V C -0.605 175.482 176.094 -0.012 0.000 1.045 327 V CA -0.609 61.670 62.300 -0.034 0.000 0.905 327 V CB 1.688 33.482 31.823 -0.048 0.000 0.997 327 V HN 0.975 nan 8.190 nan 0.000 0.436 328 M N 4.662 124.257 119.600 -0.009 0.000 2.393 328 M HA 0.663 5.136 4.480 -0.012 0.000 0.316 328 M C -1.862 174.454 176.300 0.027 0.000 1.087 328 M CA -0.691 54.621 55.300 0.019 0.000 0.937 328 M CB 1.987 34.595 32.600 0.013 0.000 1.668 328 M HN 0.761 nan 8.290 nan 0.000 0.438 329 L N 2.920 124.171 121.223 0.046 0.000 2.317 329 L HA 0.501 4.834 4.340 -0.012 0.000 0.281 329 L C 0.077 176.985 176.870 0.063 0.000 1.024 329 L CA -0.275 54.592 54.840 0.045 0.000 0.810 329 L CB 2.002 44.087 42.059 0.044 0.000 1.240 329 L HN 0.833 nan 8.230 nan 0.000 0.427 330 S N 1.099 116.832 115.700 0.055 0.000 3.200 330 S HA 0.162 4.625 4.470 -0.012 0.000 0.173 330 S C 1.560 176.194 174.600 0.055 0.000 0.768 330 S CA 0.359 58.601 58.200 0.070 0.000 1.018 330 S CB -0.149 63.093 63.200 0.069 0.000 0.769 330 S HN 0.874 nan 8.310 nan 0.000 0.736 331 G N 1.095 109.916 108.800 0.035 0.000 2.462 331 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.220 331 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.220 331 G C 0.971 175.845 174.900 -0.042 0.000 1.121 331 G CA 1.021 46.121 45.100 0.002 0.000 0.758 331 G HN 0.526 nan 8.290 nan 0.000 0.559 332 E N -0.003 120.180 120.200 -0.029 0.000 2.204 332 E HA -0.073 4.270 4.350 -0.012 0.000 0.195 332 E C 2.698 179.293 176.600 -0.009 0.000 0.990 332 E CA 1.720 58.099 56.400 -0.035 0.000 0.821 332 E CB -0.099 29.603 29.700 0.003 0.000 0.750 332 E HN 0.623 nan 8.360 nan 0.000 0.477 333 T N -3.329 111.235 114.554 0.016 0.000 2.999 333 T HA 0.377 4.720 4.350 -0.012 0.000 0.247 333 T C 1.989 176.712 174.700 0.038 0.000 1.012 333 T CA 0.204 62.324 62.100 0.032 0.000 1.048 333 T CB 0.036 68.934 68.868 0.051 0.000 1.020 333 T HN 0.111 nan 8.240 nan 0.000 0.478 334 A N 3.312 126.160 122.820 0.047 0.000 1.873 334 A HA 0.025 4.338 4.320 -0.012 0.000 0.215 334 A C 2.213 179.822 177.584 0.041 0.000 1.186 334 A CA 1.724 53.801 52.037 0.066 0.000 0.616 334 A CB -0.420 18.634 19.000 0.089 0.000 0.823 334 A HN 0.727 nan 8.150 nan 0.000 0.442 335 K N -1.271 119.133 120.400 0.008 0.000 2.438 335 K HA 0.311 4.624 4.320 -0.012 0.000 0.206 335 K C 0.765 177.344 176.600 -0.034 0.000 1.081 335 K CA 0.306 56.596 56.287 0.005 0.000 1.053 335 K CB 0.087 32.600 32.500 0.021 0.000 0.908 335 K HN 0.256 nan 8.250 nan 0.000 0.556 336 G N 1.546 110.292 108.800 -0.090 0.000 2.606 336 G HA2 0.013 3.966 3.960 -0.012 0.000 0.252 336 G HA3 0.013 3.966 3.960 -0.012 0.000 0.252 336 G C -0.052 174.781 174.900 -0.111 0.000 1.206 336 G CA -0.509 44.486 45.100 -0.175 0.000 0.861 336 G HN 0.207 nan 8.290 nan 0.000 0.561 337 K N -0.713 119.591 120.400 -0.159 0.000 2.361 337 K HA 0.102 4.415 4.320 -0.012 0.000 0.196 337 K C -0.221 176.043 176.600 -0.560 0.000 1.039 337 K CA 0.438 56.535 56.287 -0.317 0.000 1.001 337 K CB 0.089 32.369 32.500 -0.367 0.000 0.795 337 K HN 0.530 nan 8.250 nan 0.000 0.495 338 Y N 0.329 120.627 120.300 -0.004 0.000 2.516 338 Y HA 0.248 4.791 4.550 -0.012 0.000 0.341 338 Y C -2.025 173.877 175.900 0.003 0.000 0.912 338 Y CA -2.243 55.859 58.100 0.003 0.000 1.167 338 Y CB 1.016 39.477 38.460 0.002 0.000 1.195 338 Y HN 0.084 nan 8.280 nan 0.000 0.610 339 P HA -0.168 nan 4.420 nan 0.000 0.215 339 P C 0.857 178.206 177.300 0.082 0.000 1.153 339 P CA 1.606 64.746 63.100 0.067 0.000 0.853 339 P CB 0.619 32.341 31.700 0.037 0.000 0.788 340 N N 0.231 118.981 118.700 0.083 0.000 2.106 340 N HA -0.129 4.604 4.740 -0.012 0.000 0.188 340 N C 1.756 177.320 175.510 0.090 0.000 1.029 340 N CA 1.250 54.346 53.050 0.077 0.000 0.848 340 N CB -0.747 37.780 38.487 0.066 0.000 1.007 340 N HN 0.220 nan 8.380 nan 0.000 0.423 341 E N 0.342 120.611 120.200 0.115 0.000 2.150 341 E HA -0.065 4.278 4.350 -0.012 0.000 0.193 341 E C 1.902 178.565 176.600 0.105 0.000 0.985 341 E CA 0.251 56.705 56.400 0.091 0.000 0.814 341 E CB -0.224 29.517 29.700 0.070 0.000 0.752 341 E HN 0.068 nan 8.360 nan 0.000 0.466 342 V N -0.127 119.860 119.914 0.121 0.000 2.453 342 V HA -0.184 3.929 4.120 -0.012 0.000 0.247 342 V C 1.889 178.050 176.094 0.113 0.000 1.048 342 V CA 1.239 63.614 62.300 0.125 0.000 1.049 342 V CB 0.017 31.901 31.823 0.102 0.000 0.672 342 V HN 0.139 nan 8.190 nan 0.000 0.457 343 V N -0.121 119.846 119.914 0.090 0.000 2.358 343 V HA -0.289 3.824 4.120 -0.012 0.000 0.246 343 V C 2.455 178.595 176.094 0.077 0.000 1.047 343 V CA 2.380 64.722 62.300 0.070 0.000 1.035 343 V CB -0.858 31.002 31.823 0.061 0.000 0.658 343 V HN 0.574 nan 8.190 nan 0.000 0.452 344 Q N -1.232 118.625 119.800 0.094 0.000 2.096 344 Q HA -0.235 4.098 4.340 -0.012 0.000 0.204 344 Q C 2.285 178.381 176.000 0.160 0.000 0.982 344 Q CA 2.141 58.005 55.803 0.101 0.000 0.850 344 Q CB -0.297 28.493 28.738 0.087 0.000 0.901 344 Q HN 0.695 nan 8.270 nan 0.000 0.422 345 Y N 0.675 120.975 120.300 0.001 0.000 2.200 345 Y HA -0.178 4.365 4.550 -0.011 0.000 0.290 345 Y C 2.118 178.010 175.900 -0.013 0.000 1.137 345 Y CA 1.361 59.456 58.100 -0.009 0.000 1.163 345 Y CB -0.327 38.123 38.460 -0.017 0.000 0.988 345 Y HN 0.097 nan 8.280 nan 0.000 0.518 346 M N -0.626 118.976 119.600 0.004 0.000 2.159 346 M HA -0.160 4.313 4.480 -0.012 0.000 0.263 346 M C 2.207 178.459 176.300 -0.080 0.000 1.063 346 M CA 1.939 57.185 55.300 -0.090 0.000 1.110 346 M CB -0.201 32.379 32.600 -0.034 0.000 1.374 346 M HN 0.249 nan 8.290 nan 0.000 0.411 347 A N 0.430 123.238 122.820 -0.019 0.000 1.877 347 A HA -0.223 4.090 4.320 -0.012 0.000 0.216 347 A C 2.170 179.732 177.584 -0.037 0.000 1.186 347 A CA 1.975 54.002 52.037 -0.018 0.000 0.620 347 A CB -0.789 18.222 19.000 0.019 0.000 0.822 347 A HN 0.615 nan 8.150 nan 0.000 0.443 348 R N -0.378 120.114 120.500 -0.013 0.000 2.081 348 R HA -0.083 4.250 4.340 -0.012 0.000 0.235 348 R C 1.943 178.187 176.300 -0.093 0.000 1.131 348 R CA 1.715 57.810 56.100 -0.009 0.000 0.960 348 R CB -0.388 29.974 30.300 0.104 0.000 0.856 348 R HN 0.585 nan 8.270 nan 0.000 0.436 349 I N -0.196 120.252 120.570 -0.203 0.000 2.202 349 I HA -0.350 3.813 4.170 -0.012 0.000 0.242 349 I C 2.442 178.438 176.117 -0.202 0.000 1.091 349 I CA 0.988 62.140 61.300 -0.247 0.000 1.368 349 I CB -0.317 37.469 38.000 -0.356 0.000 1.058 349 I HN 0.313 nan 8.210 nan 0.000 0.410 350 C N 0.329 119.518 119.300 -0.184 0.000 2.413 350 C HA -0.167 4.286 4.460 -0.012 0.000 0.276 350 C C 2.751 177.633 174.990 -0.181 0.000 1.248 350 C CA 0.591 59.496 59.018 -0.188 0.000 1.742 350 C CB -0.957 26.698 27.740 -0.142 0.000 2.017 350 C HN 0.502 nan 8.230 nan 0.000 0.481 351 L N 1.423 122.564 121.223 -0.136 0.000 2.056 351 L HA -0.056 4.277 4.340 -0.012 0.000 0.207 351 L C 2.480 179.284 176.870 -0.110 0.000 1.078 351 L CA 2.203 56.968 54.840 -0.125 0.000 0.749 351 L CB -0.965 41.047 42.059 -0.079 0.000 0.901 351 L HN 0.279 nan 8.230 nan 0.000 0.433 352 E N -0.047 120.099 120.200 -0.090 0.000 2.085 352 E HA -0.201 4.142 4.350 -0.012 0.000 0.194 352 E C 2.096 178.663 176.600 -0.055 0.000 0.994 352 E CA 1.690 58.055 56.400 -0.058 0.000 0.801 352 E CB -0.385 29.287 29.700 -0.046 0.000 0.743 352 E HN 0.539 nan 8.360 nan 0.000 0.453 353 A N 0.459 123.187 122.820 -0.154 0.000 1.902 353 A HA -0.239 4.074 4.320 -0.012 0.000 0.217 353 A C 2.249 179.726 177.584 -0.178 0.000 1.181 353 A CA 1.754 53.610 52.037 -0.301 0.000 0.623 353 A CB -0.743 17.803 19.000 -0.757 0.000 0.818 353 A HN 0.442 nan 8.150 nan 0.000 0.443 354 Q N 0.007 119.697 119.800 -0.183 0.000 2.135 354 Q HA -0.165 4.168 4.340 -0.012 0.000 0.204 354 Q C 2.051 178.039 176.000 -0.020 0.000 0.981 354 Q CA 1.863 57.590 55.803 -0.126 0.000 0.856 354 Q CB -0.155 28.454 28.738 -0.214 0.000 0.902 354 Q HN 0.624 nan 8.270 nan 0.000 0.425 355 S N -0.049 115.646 115.700 -0.009 0.000 2.442 355 S HA -0.071 4.392 4.470 -0.012 0.000 0.236 355 S C 1.615 176.308 174.600 0.155 0.000 1.007 355 S CA 0.892 59.121 58.200 0.049 0.000 0.965 355 S CB 0.015 63.225 63.200 0.017 0.000 0.773 355 S HN 0.516 nan 8.310 nan 0.000 0.504 356 A N 0.197 123.149 122.820 0.221 0.000 2.267 356 A HA 0.438 4.751 4.320 -0.012 0.000 0.213 356 A C 0.655 178.502 177.584 0.439 0.000 1.192 356 A CA -0.237 51.989 52.037 0.315 0.000 0.851 356 A CB -0.022 19.177 19.000 0.332 0.000 0.881 356 A HN 0.456 nan 8.150 nan 0.000 0.494 357 L N 0.717 122.186 121.223 0.410 0.000 2.305 357 L HA 0.350 4.683 4.340 -0.012 0.000 0.281 357 L C -0.464 176.501 176.870 0.158 0.000 1.085 357 L CA -0.737 54.329 54.840 0.376 0.000 0.813 357 L CB 0.776 43.019 42.059 0.306 0.000 1.157 357 L HN 0.186 nan 8.230 nan 0.000 0.436 358 N N 3.176 121.924 118.700 0.080 0.000 2.439 358 N HA 0.062 4.795 4.740 -0.012 0.000 0.243 358 N C 0.495 176.105 175.510 0.166 0.000 1.088 358 N CA -0.075 52.885 53.050 -0.150 0.000 0.940 358 N CB 1.115 39.477 38.487 -0.208 0.000 1.180 358 N HN 0.623 nan 8.380 nan 0.000 0.505 359 E N 1.788 122.098 120.200 0.183 0.000 2.153 359 E HA -0.181 4.162 4.350 -0.012 0.000 0.194 359 E C 0.817 177.659 176.600 0.402 0.000 0.988 359 E CA 1.033 57.613 56.400 0.299 0.000 0.811 359 E CB -0.224 29.641 29.700 0.275 0.000 0.746 359 E HN 0.671 nan 8.360 nan 0.000 0.466 360 Y N 0.298 120.708 120.300 0.184 0.000 2.274 360 Y HA -0.231 4.312 4.550 -0.011 0.000 0.290 360 Y C 1.972 177.920 175.900 0.080 0.000 1.145 360 Y CA 0.991 59.075 58.100 -0.026 0.000 1.203 360 Y CB -0.043 38.256 38.460 -0.269 0.000 0.984 360 Y HN -0.116 nan 8.280 nan 0.000 0.533 361 V N -0.443 119.581 119.914 0.184 0.000 2.332 361 V HA -0.325 3.788 4.120 -0.012 0.000 0.248 361 V C 2.042 178.113 176.094 -0.037 0.000 1.055 361 V CA 2.068 64.395 62.300 0.046 0.000 1.038 361 V CB -0.859 30.976 31.823 0.020 0.000 0.651 361 V HN 0.327 nan 8.190 nan 0.000 0.450 362 F N -0.768 119.190 119.950 0.013 0.000 2.113 362 F HA -0.129 4.391 4.527 -0.011 0.000 0.297 362 F C 2.163 177.964 175.800 0.001 0.000 1.103 362 F CA 2.054 60.063 58.000 0.014 0.000 1.248 362 F CB -0.813 38.223 39.000 0.060 0.000 0.999 362 F HN 0.181 nan 8.300 nan 0.000 0.475 363 F N 1.175 121.167 119.950 0.070 0.000 2.091 363 F HA -0.286 4.236 4.527 -0.010 0.000 0.299 363 F C 2.323 178.031 175.800 -0.154 0.000 1.103 363 F CA 2.197 60.181 58.000 -0.026 0.000 1.228 363 F CB -1.005 37.888 39.000 -0.178 0.000 0.984 363 F HN 0.028 nan 8.300 nan 0.000 0.477 364 N N -0.659 117.672 118.700 -0.615 0.000 2.142 364 N HA -0.167 4.566 4.740 -0.012 0.000 0.186 364 N C 1.878 177.167 175.510 -0.370 0.000 1.023 364 N CA 1.294 53.954 53.050 -0.649 0.000 0.852 364 N CB -0.068 38.131 38.487 -0.479 0.000 0.998 364 N HN 0.308 nan 8.380 nan 0.000 0.424 365 S N 0.899 116.450 115.700 -0.248 0.000 2.368 365 S HA -0.050 4.413 4.470 -0.012 0.000 0.225 365 S C 1.986 176.490 174.600 -0.161 0.000 1.030 365 S CA 0.797 58.886 58.200 -0.186 0.000 0.999 365 S CB -0.113 62.968 63.200 -0.197 0.000 0.844 365 S HN 0.321 nan 8.310 nan 0.000 0.459 366 I N 1.133 121.613 120.570 -0.150 0.000 2.353 366 I HA -0.103 4.059 4.170 -0.012 0.000 0.248 366 I C 2.499 178.580 176.117 -0.060 0.000 1.119 366 I CA 0.952 62.185 61.300 -0.112 0.000 1.417 366 I CB -0.202 37.711 38.000 -0.146 0.000 1.078 366 I HN 0.187 nan 8.210 nan 0.000 0.421 367 K N 1.505 121.820 120.400 -0.141 0.000 2.097 367 K HA -0.197 4.116 4.320 -0.012 0.000 0.206 367 K C 2.059 178.572 176.600 -0.144 0.000 1.049 367 K CA 1.433 57.617 56.287 -0.170 0.000 0.933 367 K CB 0.050 32.193 32.500 -0.594 0.000 0.717 367 K HN 0.189 nan 8.250 nan 0.000 0.442 368 K N 0.354 120.654 120.400 -0.167 0.000 2.209 368 K HA -0.099 4.214 4.320 -0.012 0.000 0.204 368 K C 1.739 178.301 176.600 -0.065 0.000 1.048 368 K CA 0.961 57.182 56.287 -0.110 0.000 0.940 368 K CB 0.005 32.438 32.500 -0.111 0.000 0.729 368 K HN 0.182 nan 8.250 nan 0.000 0.451 369 L N 1.027 122.216 121.223 -0.056 0.000 2.591 369 L HA -0.014 4.319 4.340 -0.012 0.000 0.228 369 L C 0.271 177.144 176.870 0.004 0.000 1.133 369 L CA 0.001 54.824 54.840 -0.029 0.000 0.880 369 L CB 0.062 42.097 42.059 -0.040 0.000 1.033 369 L HN 0.074 nan 8.230 nan 0.000 0.450 370 Q N 0.576 120.379 119.800 0.005 0.000 2.286 370 Q HA 0.119 4.452 4.340 -0.012 0.000 0.257 370 Q C -0.329 175.689 176.000 0.029 0.000 0.941 370 Q CA -0.146 55.667 55.803 0.017 0.000 0.912 370 Q CB 0.938 29.680 28.738 0.006 0.000 1.192 370 Q HN 0.301 nan 8.270 nan 0.000 0.410 371 H N 0.323 119.383 119.070 -0.016 0.000 2.548 371 H HA 0.479 5.032 4.556 -0.005 0.000 0.331 371 H C -0.596 174.721 175.328 -0.018 0.000 1.093 371 H CA -0.483 55.554 56.048 -0.019 0.000 1.367 371 H CB 0.418 30.170 29.762 -0.017 0.000 1.455 371 H HN 0.473 nan 8.280 nan 0.000 0.519 372 I N 5.974 126.523 120.570 -0.034 0.000 2.395 372 I HA 0.226 4.389 4.170 -0.012 0.000 0.289 372 I C -1.756 174.351 176.117 -0.017 0.000 1.023 372 I CA -2.064 59.184 61.300 -0.086 0.000 1.350 372 I CB 1.098 39.082 38.000 -0.026 0.000 1.409 372 I HN 0.660 nan 8.210 nan 0.000 0.507 373 P HA 0.314 nan 4.420 nan 0.000 0.284 373 P C -0.822 176.306 177.300 -0.288 0.000 1.253 373 P CA -0.483 62.529 63.100 -0.147 0.000 0.800 373 P CB 0.899 32.556 31.700 -0.072 0.000 0.961 374 M N 1.151 120.621 119.600 -0.217 0.000 2.241 374 M HA 0.190 4.663 4.480 -0.012 0.000 0.335 374 M C 1.097 177.305 176.300 -0.155 0.000 1.122 374 M CA -0.257 54.918 55.300 -0.209 0.000 1.164 374 M CB 0.525 33.037 32.600 -0.147 0.000 1.459 374 M HN 0.411 nan 8.290 nan 0.000 0.461 375 S N 1.178 116.792 115.700 -0.143 0.000 2.603 375 S HA 0.406 4.869 4.470 -0.012 0.000 0.268 375 S C 1.018 175.514 174.600 -0.173 0.000 1.317 375 S CA -0.379 57.745 58.200 -0.127 0.000 1.012 375 S CB 1.199 64.332 63.200 -0.112 0.000 0.926 375 S HN 0.757 nan 8.310 nan 0.000 0.539 376 A N 1.948 124.647 122.820 -0.201 0.000 1.892 376 A HA -0.207 4.106 4.320 -0.012 0.000 0.218 376 A C 1.975 179.340 177.584 -0.365 0.000 1.188 376 A CA 1.950 53.847 52.037 -0.232 0.000 0.631 376 A CB -1.309 17.609 19.000 -0.137 0.000 0.822 376 A HN 1.023 nan 8.150 nan 0.000 0.447 377 D N -0.230 119.774 120.400 -0.662 0.000 2.123 377 D HA -0.222 4.411 4.640 -0.012 0.000 0.196 377 D C 1.656 177.821 176.300 -0.225 0.000 0.992 377 D CA 1.767 55.431 54.000 -0.561 0.000 0.833 377 D CB -0.714 39.701 40.800 -0.642 0.000 0.954 377 D HN 0.466 nan 8.370 nan 0.000 0.455 378 E N 0.799 120.898 120.200 -0.168 0.000 2.072 378 E HA 0.002 4.345 4.350 -0.012 0.000 0.191 378 E C 2.136 178.675 176.600 -0.101 0.000 0.985 378 E CA 1.627 57.996 56.400 -0.053 0.000 0.801 378 E CB -0.506 29.175 29.700 -0.031 0.000 0.750 378 E HN 0.354 nan 8.360 nan 0.000 0.452 379 A N -0.177 122.564 122.820 -0.132 0.000 1.930 379 A HA -0.104 4.209 4.320 -0.012 0.000 0.217 379 A C 2.432 179.938 177.584 -0.129 0.000 1.175 379 A CA 1.409 53.368 52.037 -0.130 0.000 0.627 379 A CB -0.595 18.339 19.000 -0.110 0.000 0.815 379 A HN 0.190 nan 8.150 nan 0.000 0.443 380 V N -0.887 118.953 119.914 -0.123 0.000 2.307 380 V HA -0.302 3.811 4.120 -0.012 0.000 0.245 380 V C 2.631 178.666 176.094 -0.098 0.000 1.045 380 V CA 2.128 64.368 62.300 -0.099 0.000 1.024 380 V CB -0.951 30.821 31.823 -0.085 0.000 0.651 380 V HN 0.710 nan 8.190 nan 0.000 0.449 381 C N 0.507 119.753 119.300 -0.090 0.000 2.457 381 C HA -0.081 4.372 4.460 -0.012 0.000 0.278 381 C C 3.200 178.083 174.990 -0.177 0.000 1.309 381 C CA 1.143 60.128 59.018 -0.055 0.000 1.735 381 C CB -1.011 26.771 27.740 0.070 0.000 1.992 381 C HN 0.757 nan 8.230 nan 0.000 0.493 382 S N 0.750 116.192 115.700 -0.431 0.000 2.383 382 S HA -0.121 4.342 4.470 -0.012 0.000 0.227 382 S C 1.741 176.243 174.600 -0.162 0.000 1.026 382 S CA 1.700 59.510 58.200 -0.651 0.000 0.981 382 S CB -0.590 62.044 63.200 -0.945 0.000 0.818 382 S HN 0.560 nan 8.310 nan 0.000 0.472 383 S N 2.358 117.979 115.700 -0.131 0.000 2.368 383 S HA 0.090 4.553 4.470 -0.012 0.000 0.225 383 S C 2.345 176.901 174.600 -0.073 0.000 1.030 383 S CA 1.032 59.194 58.200 -0.064 0.000 0.999 383 S CB -0.808 62.351 63.200 -0.068 0.000 0.844 383 S HN 0.769 nan 8.310 nan 0.000 0.459 384 A N 1.147 123.912 122.820 -0.092 0.000 1.877 384 A HA -0.060 4.253 4.320 -0.012 0.000 0.216 384 A C 2.340 179.854 177.584 -0.117 0.000 1.186 384 A CA 1.610 53.592 52.037 -0.092 0.000 0.620 384 A CB -0.952 18.003 19.000 -0.076 0.000 0.822 384 A HN 0.344 nan 8.150 nan 0.000 0.443 385 V N 1.147 120.980 119.914 -0.135 0.000 2.343 385 V HA -0.286 3.827 4.120 -0.012 0.000 0.247 385 V C 2.472 178.359 176.094 -0.346 0.000 1.051 385 V CA 2.106 64.266 62.300 -0.233 0.000 1.036 385 V CB -1.055 30.660 31.823 -0.181 0.000 0.654 385 V HN 0.744 nan 8.190 nan 0.000 0.451 386 N N 0.275 118.795 118.700 -0.299 0.000 2.061 386 N HA -0.203 4.530 4.740 -0.012 0.000 0.193 386 N C 1.928 177.429 175.510 -0.016 0.000 1.030 386 N CA 1.998 54.979 53.050 -0.115 0.000 0.856 386 N CB -0.026 38.547 38.487 0.142 0.000 1.023 386 N HN 0.462 nan 8.380 nan 0.000 0.424 387 S N 0.128 115.793 115.700 -0.058 0.000 2.399 387 S HA -0.067 4.396 4.470 -0.012 0.000 0.231 387 S C 2.099 176.645 174.600 -0.091 0.000 1.022 387 S CA 0.605 58.764 58.200 -0.069 0.000 0.983 387 S CB -0.174 62.968 63.200 -0.096 0.000 0.803 387 S HN 0.183 nan 8.310 nan 0.000 0.480 388 V N 0.555 120.385 119.914 -0.141 0.000 2.287 388 V HA -0.216 3.897 4.120 -0.012 0.000 0.248 388 V C 1.921 177.897 176.094 -0.196 0.000 1.053 388 V CA 1.758 63.934 62.300 -0.207 0.000 1.027 388 V CB -0.752 30.866 31.823 -0.342 0.000 0.646 388 V HN 0.489 nan 8.190 nan 0.000 0.447 389 Y N 0.424 120.672 120.300 -0.087 0.000 2.242 389 Y HA -0.152 4.391 4.550 -0.011 0.000 0.291 389 Y C 2.555 178.447 175.900 -0.013 0.000 1.137 389 Y CA 1.597 59.682 58.100 -0.024 0.000 1.181 389 Y CB -0.258 38.230 38.460 0.047 0.000 0.989 389 Y HN 0.337 nan 8.280 nan 0.000 0.527 390 E N -1.006 119.269 120.200 0.125 0.000 2.158 390 E HA -0.110 4.233 4.350 -0.012 0.000 0.191 390 E C 1.740 178.359 176.600 0.031 0.000 0.982 390 E CA 1.562 58.003 56.400 0.068 0.000 0.823 390 E CB -0.060 29.666 29.700 0.043 0.000 0.766 390 E HN 0.489 nan 8.360 nan 0.000 0.468 391 T N -2.125 112.429 114.554 0.000 0.000 3.069 391 T HA 0.185 4.528 4.350 -0.012 0.000 0.252 391 T C 0.426 175.199 174.700 0.121 0.000 1.053 391 T CA -0.336 61.777 62.100 0.021 0.000 0.964 391 T CB -0.009 68.759 68.868 -0.168 0.000 1.005 391 T HN -0.053 nan 8.240 nan 0.000 0.532 392 K N 1.253 121.690 120.400 0.062 0.000 3.156 392 K HA -0.122 4.191 4.320 -0.012 0.000 0.266 392 K C 0.352 176.989 176.600 0.061 0.000 0.966 392 K CA 0.055 56.369 56.287 0.046 0.000 0.719 392 K CB -2.091 30.448 32.500 0.064 0.000 1.333 392 K HN 0.744 nan 8.250 nan 0.000 0.468 393 A N 0.979 123.822 122.820 0.037 0.000 2.466 393 A HA 0.075 4.388 4.320 -0.012 0.000 0.238 393 A C 1.072 178.649 177.584 -0.012 0.000 1.074 393 A CA 0.201 52.273 52.037 0.059 0.000 0.774 393 A CB 0.365 19.371 19.000 0.010 0.000 1.015 393 A HN 0.316 nan 8.150 nan 0.000 0.498 394 K N 0.028 120.433 120.400 0.008 0.000 2.355 394 K HA 0.394 4.707 4.320 -0.012 0.000 0.198 394 K C 0.226 176.790 176.600 -0.059 0.000 1.039 394 K CA 0.991 57.267 56.287 -0.018 0.000 1.075 394 K CB 0.627 33.140 32.500 0.022 0.000 0.870 394 K HN 0.820 nan 8.250 nan 0.000 0.540 395 A N 0.773 123.564 122.820 -0.048 0.000 2.609 395 A HA 0.747 5.060 4.320 -0.012 0.000 0.291 395 A C -1.291 176.256 177.584 -0.062 0.000 1.096 395 A CA -0.726 51.266 52.037 -0.074 0.000 0.684 395 A CB 1.342 20.361 19.000 0.031 0.000 1.282 395 A HN 0.033 nan 8.150 nan 0.000 0.412 396 M N 0.856 120.411 119.600 -0.075 0.000 2.535 396 M HA 0.580 5.053 4.480 -0.012 0.000 0.314 396 M C -1.261 175.033 176.300 -0.010 0.000 1.153 396 M CA -0.891 54.381 55.300 -0.047 0.000 0.924 396 M CB 2.205 34.764 32.600 -0.069 0.000 1.710 396 M HN 0.355 nan 8.290 nan 0.000 0.451 397 V N 2.944 122.861 119.914 0.005 0.000 2.444 397 V HA 0.516 4.629 4.120 -0.012 0.000 0.294 397 V C -0.707 175.397 176.094 0.016 0.000 1.022 397 V CA -0.736 61.576 62.300 0.019 0.000 0.850 397 V CB 1.945 33.790 31.823 0.036 0.000 0.992 397 V HN 0.640 nan 8.190 nan 0.000 0.426 398 V N 6.099 126.020 119.914 0.012 0.000 2.407 398 V HA 0.436 4.549 4.120 -0.012 0.000 0.291 398 V C -0.436 175.673 176.094 0.026 0.000 1.018 398 V CA -0.662 61.651 62.300 0.023 0.000 0.842 398 V CB 1.624 33.458 31.823 0.018 0.000 0.996 398 V HN 0.602 nan 8.190 nan 0.000 0.426 399 L N 4.195 125.446 121.223 0.047 0.000 2.325 399 L HA 0.545 4.878 4.340 -0.012 0.000 0.284 399 L C 0.465 177.361 176.870 0.044 0.000 1.089 399 L CA 0.840 55.697 54.840 0.028 0.000 0.836 399 L CB 1.113 43.185 42.059 0.022 0.000 1.184 399 L HN 0.733 nan 8.230 nan 0.000 0.444 400 S N 2.606 118.327 115.700 0.034 0.000 2.720 400 S HA 0.397 4.860 4.470 -0.012 0.000 0.278 400 S C 0.614 175.243 174.600 0.049 0.000 1.172 400 S CA -0.693 57.535 58.200 0.046 0.000 1.019 400 S CB 0.492 63.719 63.200 0.046 0.000 1.049 400 S HN 0.597 nan 8.310 nan 0.000 0.483 401 N N 2.190 120.921 118.700 0.052 0.000 2.207 401 N HA -0.057 4.676 4.740 -0.012 0.000 0.182 401 N C 1.875 177.421 175.510 0.061 0.000 1.020 401 N CA 1.906 54.994 53.050 0.063 0.000 0.858 401 N CB -0.294 38.230 38.487 0.062 0.000 0.991 401 N HN 0.807 nan 8.380 nan 0.000 0.427 402 T N -3.597 110.988 114.554 0.051 0.000 3.081 402 T HA 0.299 4.642 4.350 -0.012 0.000 0.250 402 T C 1.418 176.142 174.700 0.040 0.000 1.100 402 T CA 0.784 62.910 62.100 0.044 0.000 1.038 402 T CB 0.279 69.171 68.868 0.040 0.000 0.962 402 T HN 0.283 nan 8.240 nan 0.000 0.516 403 G N 2.209 111.035 108.800 0.043 0.000 2.199 403 G HA2 -0.407 3.546 3.960 -0.012 0.000 0.254 403 G HA3 -0.407 3.546 3.960 -0.012 0.000 0.254 403 G C 0.979 175.903 174.900 0.039 0.000 0.982 403 G CA 0.823 45.945 45.100 0.038 0.000 0.632 403 G HN 0.769 nan 8.290 nan 0.000 0.529 404 R N 1.387 121.914 120.500 0.045 0.000 2.096 404 R HA -0.101 4.232 4.340 -0.012 0.000 0.240 404 R C 2.801 179.133 176.300 0.054 0.000 1.139 404 R CA 2.928 59.057 56.100 0.049 0.000 0.952 404 R CB -0.590 29.744 30.300 0.057 0.000 0.854 404 R HN 0.825 nan 8.270 nan 0.000 0.436 405 S N -0.096 115.641 115.700 0.063 0.000 2.428 405 S HA 0.072 4.535 4.470 -0.012 0.000 0.230 405 S C 2.208 176.841 174.600 0.055 0.000 1.014 405 S CA 0.490 58.729 58.200 0.065 0.000 0.957 405 S CB -0.079 63.167 63.200 0.077 0.000 0.784 405 S HN 0.510 nan 8.310 nan 0.000 0.499 406 A N 2.479 125.326 122.820 0.044 0.000 1.933 406 A HA -0.012 4.301 4.320 -0.012 0.000 0.218 406 A C 2.407 180.011 177.584 0.034 0.000 1.175 406 A CA 1.253 53.310 52.037 0.034 0.000 0.628 406 A CB -0.558 18.457 19.000 0.025 0.000 0.814 406 A HN 0.544 nan 8.150 nan 0.000 0.444 407 R N -1.414 119.106 120.500 0.033 0.000 2.090 407 R HA -0.025 4.308 4.340 -0.012 0.000 0.228 407 R C 2.035 178.353 176.300 0.030 0.000 1.110 407 R CA 1.186 57.301 56.100 0.026 0.000 0.973 407 R CB -0.409 29.903 30.300 0.021 0.000 0.869 407 R HN 0.466 nan 8.270 nan 0.000 0.440 408 L N 0.529 121.782 121.223 0.050 0.000 2.093 408 L HA -0.111 4.222 4.340 -0.012 0.000 0.208 408 L C 2.019 178.985 176.870 0.160 0.000 1.085 408 L CA 1.439 56.328 54.840 0.080 0.000 0.755 408 L CB -0.159 41.953 42.059 0.087 0.000 0.904 408 L HN -0.103 nan 8.230 nan 0.000 0.435 409 V N -0.254 119.740 119.914 0.132 0.000 2.358 409 V HA -0.249 3.864 4.120 -0.012 0.000 0.246 409 V C 2.728 178.910 176.094 0.146 0.000 1.047 409 V CA 1.537 63.930 62.300 0.155 0.000 1.035 409 V CB -1.202 30.665 31.823 0.073 0.000 0.658 409 V HN 0.562 nan 8.190 nan 0.000 0.452 410 A N -0.242 122.624 122.820 0.075 0.000 1.972 410 A HA -0.251 4.062 4.320 -0.012 0.000 0.219 410 A C 2.330 179.934 177.584 0.033 0.000 1.169 410 A CA 1.986 54.049 52.037 0.044 0.000 0.635 410 A CB -0.526 18.485 19.000 0.018 0.000 0.810 410 A HN 0.523 nan 8.150 nan 0.000 0.446 411 K N -1.355 119.044 120.400 -0.002 0.000 2.113 411 K HA -0.210 4.103 4.320 -0.012 0.000 0.208 411 K C 1.166 177.677 176.600 -0.149 0.000 1.047 411 K CA 1.822 58.036 56.287 -0.121 0.000 0.928 411 K CB -0.308 32.048 32.500 -0.240 0.000 0.716 411 K HN 0.558 nan 8.250 nan 0.000 0.446 412 Y N 0.848 121.228 120.300 0.133 0.000 2.490 412 Y HA 0.166 4.708 4.550 -0.013 0.000 0.281 412 Y C -0.026 176.045 175.900 0.286 0.000 1.174 412 Y CA 0.095 58.350 58.100 0.258 0.000 1.295 412 Y CB 0.317 38.979 38.460 0.338 0.000 1.062 412 Y HN -0.009 nan 8.280 nan 0.000 0.522 413 R N -0.243 120.403 120.500 0.243 0.000 3.079 413 R HA -0.152 4.181 4.340 -0.012 0.000 0.254 413 R C -2.928 173.500 176.300 0.213 0.000 0.900 413 R CA 0.250 56.454 56.100 0.173 0.000 0.641 413 R CB -1.985 28.406 30.300 0.152 0.000 1.307 413 R HN 0.265 nan 8.270 nan 0.000 0.477 414 P HA -0.020 nan 4.420 nan 0.000 0.270 414 P C 0.283 177.528 177.300 -0.092 0.000 1.223 414 P CA -0.074 62.954 63.100 -0.121 0.000 0.785 414 P CB 0.418 32.010 31.700 -0.178 0.000 0.923 415 N N 0.227 118.756 118.700 -0.285 0.000 2.455 415 N HA 0.097 4.830 4.740 -0.012 0.000 0.258 415 N C -0.232 175.248 175.510 -0.049 0.000 1.158 415 N CA -0.521 52.490 53.050 -0.065 0.000 0.893 415 N CB -1.268 37.217 38.487 -0.002 0.000 1.173 415 N HN 0.456 nan 8.380 nan 0.000 0.503 416 C N -3.144 116.076 119.300 -0.134 0.000 3.241 416 C HA 0.741 5.194 4.460 -0.012 0.000 0.312 416 C C -3.037 171.617 174.990 -0.560 0.000 1.350 416 C CA -1.985 56.862 59.018 -0.284 0.000 1.415 416 C CB 1.434 29.022 27.740 -0.254 0.000 1.770 416 C HN 0.041 nan 8.230 nan 0.000 0.466 417 P HA 0.377 nan 4.420 nan 0.000 0.268 417 P C -0.776 176.258 177.300 -0.444 0.000 1.205 417 P CA 0.334 62.805 63.100 -1.048 0.000 0.771 417 P CB 0.256 31.090 31.700 -1.443 0.000 0.858 418 I N 2.249 122.662 120.570 -0.262 0.000 2.336 418 I HA 0.226 4.389 4.170 -0.012 0.000 0.292 418 I C -0.231 175.853 176.117 -0.055 0.000 0.991 418 I CA -0.776 60.453 61.300 -0.118 0.000 1.227 418 I CB 1.482 39.442 38.000 -0.067 0.000 1.366 418 I HN -0.032 nan 8.210 nan 0.000 0.466 419 V N 6.021 125.926 119.914 -0.016 0.000 2.347 419 V HA 0.188 4.301 4.120 -0.012 0.000 0.280 419 V C -0.194 175.878 176.094 -0.037 0.000 1.021 419 V CA -0.588 61.706 62.300 -0.010 0.000 0.847 419 V CB 1.406 33.273 31.823 0.074 0.000 0.990 419 V HN 0.865 nan 8.190 nan 0.000 0.444 420 C N 7.016 126.278 119.300 -0.064 0.000 2.347 420 C HA 0.696 5.149 4.460 -0.012 0.000 0.353 420 C C 0.095 175.053 174.990 -0.053 0.000 1.273 420 C CA -0.237 58.758 59.018 -0.039 0.000 1.861 420 C CB 0.107 27.836 27.740 -0.018 0.000 2.420 420 C HN 0.691 nan 8.230 nan 0.000 0.542 421 V N 6.660 126.558 119.914 -0.026 0.000 2.370 421 V HA 0.629 4.742 4.120 -0.012 0.000 0.283 421 V C 0.447 176.550 176.094 0.014 0.000 1.023 421 V CA 0.041 62.331 62.300 -0.016 0.000 0.857 421 V CB 1.472 33.269 31.823 -0.042 0.000 0.985 421 V HN 0.997 nan 8.190 nan 0.000 0.443 422 T N 1.837 116.432 114.554 0.069 0.000 2.896 422 T HA 0.402 4.745 4.350 -0.012 0.000 0.297 422 T C 0.719 175.529 174.700 0.183 0.000 1.108 422 T CA 0.259 62.424 62.100 0.109 0.000 1.004 422 T CB 1.962 70.899 68.868 0.114 0.000 1.159 422 T HN 0.813 nan 8.240 nan 0.000 0.499 423 T N 0.858 115.521 114.554 0.181 0.000 3.122 423 T HA 0.406 4.749 4.350 -0.012 0.000 0.250 423 T C 0.499 175.437 174.700 0.398 0.000 1.067 423 T CA -0.237 61.992 62.100 0.216 0.000 0.966 423 T CB -0.170 68.799 68.868 0.169 0.000 1.002 423 T HN 0.449 nan 8.240 nan 0.000 0.542 424 R N 0.203 120.917 120.500 0.357 0.000 2.476 424 R HA 0.565 4.898 4.340 -0.012 0.000 0.305 424 R C 0.638 177.005 176.300 0.110 0.000 0.965 424 R CA -0.583 55.655 56.100 0.231 0.000 0.867 424 R CB 1.565 31.935 30.300 0.116 0.000 1.176 424 R HN 0.065 nan 8.270 nan 0.000 0.447 425 L N 1.886 123.012 121.223 -0.162 0.000 2.131 425 L HA -0.212 4.121 4.340 -0.012 0.000 0.210 425 L C 2.390 179.176 176.870 -0.140 0.000 1.092 425 L CA 1.424 56.065 54.840 -0.331 0.000 0.759 425 L CB -0.115 41.610 42.059 -0.556 0.000 0.903 425 L HN 0.699 nan 8.230 nan 0.000 0.435 426 Q N -0.485 119.264 119.800 -0.085 0.000 2.170 426 Q HA -0.185 4.148 4.340 -0.012 0.000 0.203 426 Q C 1.977 177.964 176.000 -0.023 0.000 0.976 426 Q CA 1.949 57.720 55.803 -0.053 0.000 0.858 426 Q CB 0.078 28.791 28.738 -0.041 0.000 0.907 426 Q HN 0.385 nan 8.270 nan 0.000 0.433 427 T N -0.408 114.149 114.554 0.004 0.000 2.777 427 T HA -0.162 4.181 4.350 -0.012 0.000 0.266 427 T C 1.876 176.585 174.700 0.015 0.000 1.040 427 T CA 1.250 63.363 62.100 0.021 0.000 1.141 427 T CB -0.460 68.436 68.868 0.048 0.000 0.868 427 T HN 0.441 nan 8.240 nan 0.000 0.444 428 C N 1.439 120.746 119.300 0.011 0.000 2.413 428 C HA -0.061 4.392 4.460 -0.012 0.000 0.276 428 C C 2.874 177.859 174.990 -0.009 0.000 1.248 428 C CA 0.546 59.565 59.018 0.002 0.000 1.742 428 C CB -1.024 26.712 27.740 -0.007 0.000 2.017 428 C HN 0.538 nan 8.230 nan 0.000 0.481 429 R N 0.234 120.720 120.500 -0.023 0.000 2.062 429 R HA -0.106 4.227 4.340 -0.012 0.000 0.229 429 R C 2.346 178.643 176.300 -0.005 0.000 1.128 429 R CA 1.177 57.264 56.100 -0.021 0.000 0.960 429 R CB -0.421 29.854 30.300 -0.042 0.000 0.855 429 R HN 0.647 nan 8.270 nan 0.000 0.432 430 Q N 0.597 120.395 119.800 -0.004 0.000 2.226 430 Q HA -0.068 4.265 4.340 -0.012 0.000 0.204 430 Q C 2.025 178.037 176.000 0.021 0.000 0.975 430 Q CA 0.923 56.731 55.803 0.009 0.000 0.866 430 Q CB 0.013 28.755 28.738 0.007 0.000 0.915 430 Q HN 0.344 nan 8.270 nan 0.000 0.440 431 L N 0.905 122.138 121.223 0.018 0.000 2.456 431 L HA -0.113 4.220 4.340 -0.012 0.000 0.224 431 L C 1.244 178.130 176.870 0.026 0.000 1.148 431 L CA 0.081 54.934 54.840 0.021 0.000 0.825 431 L CB -0.224 41.844 42.059 0.015 0.000 0.937 431 L HN 0.221 nan 8.230 nan 0.000 0.450 432 N N 0.749 119.466 118.700 0.029 0.000 2.520 432 N HA -0.113 4.620 4.740 -0.012 0.000 0.185 432 N C 1.475 177.012 175.510 0.047 0.000 1.068 432 N CA 0.963 54.035 53.050 0.038 0.000 0.911 432 N CB -0.066 38.443 38.487 0.037 0.000 0.961 432 N HN 0.563 nan 8.380 nan 0.000 0.446 433 I N -3.605 116.994 120.570 0.049 0.000 3.904 433 I HA 0.253 4.416 4.170 -0.012 0.000 0.333 433 I C -0.458 175.676 176.117 0.028 0.000 1.361 433 I CA -0.057 61.274 61.300 0.051 0.000 1.116 433 I CB 0.141 38.191 38.000 0.083 0.000 1.028 433 I HN -0.302 nan 8.210 nan 0.000 0.398 434 T N 2.661 117.229 114.554 0.023 0.000 2.770 434 T HA 0.376 4.719 4.350 -0.012 0.000 0.283 434 T C -0.256 174.451 174.700 0.011 0.000 0.988 434 T CA -0.490 61.617 62.100 0.012 0.000 0.957 434 T CB 1.444 70.320 68.868 0.014 0.000 0.930 434 T HN 0.376 nan 8.240 nan 0.000 0.443 435 Q N 1.679 121.477 119.800 -0.003 0.000 2.392 435 Q HA 0.491 4.824 4.340 -0.012 0.000 0.262 435 Q C 1.152 177.164 176.000 0.020 0.000 1.003 435 Q CA 0.450 56.252 55.803 -0.001 0.000 0.888 435 Q CB -0.045 28.670 28.738 -0.040 0.000 1.260 435 Q HN 0.871 nan 8.270 nan 0.000 0.435 436 G N 0.322 109.159 108.800 0.062 0.000 2.176 436 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.253 436 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.253 436 G C -0.303 174.614 174.900 0.027 0.000 0.979 436 G CA -0.039 45.119 45.100 0.097 0.000 0.641 436 G HN 0.726 nan 8.290 nan 0.000 0.530 437 V N 0.509 120.442 119.914 0.032 0.000 2.495 437 V HA 0.655 4.768 4.120 -0.012 0.000 0.298 437 V C -0.011 176.102 176.094 0.032 0.000 1.031 437 V CA -0.715 61.592 62.300 0.011 0.000 0.871 437 V CB 1.808 33.636 31.823 0.007 0.000 0.988 437 V HN 0.357 nan 8.190 nan 0.000 0.432 438 E N 1.862 122.075 120.200 0.021 0.000 2.212 438 E HA 0.610 4.953 4.350 -0.012 0.000 0.268 438 E C -0.998 175.520 176.600 -0.136 0.000 0.902 438 E CA -0.459 55.944 56.400 0.005 0.000 0.779 438 E CB 2.170 31.959 29.700 0.147 0.000 1.172 438 E HN 0.631 nan 8.360 nan 0.000 0.409 439 S N 1.170 116.780 115.700 -0.149 0.000 2.509 439 S HA 0.496 4.959 4.470 -0.012 0.000 0.297 439 S C -0.754 173.695 174.600 -0.252 0.000 1.118 439 S CA -0.713 57.397 58.200 -0.149 0.000 1.074 439 S CB 1.347 64.522 63.200 -0.043 0.000 1.038 439 S HN 0.225 nan 8.310 nan 0.000 0.498 440 V N 3.710 123.507 119.914 -0.195 0.000 2.444 440 V HA 0.399 4.512 4.120 -0.012 0.000 0.294 440 V C -0.803 175.339 176.094 0.080 0.000 1.022 440 V CA -0.771 61.445 62.300 -0.141 0.000 0.850 440 V CB 1.225 32.917 31.823 -0.217 0.000 0.992 440 V HN 0.837 nan 8.190 nan 0.000 0.426 441 F N 6.269 126.210 119.950 -0.014 0.000 2.445 441 F HA 0.528 5.047 4.527 -0.012 0.000 0.359 441 F C -0.624 175.229 175.800 0.089 0.000 1.101 441 F CA -1.185 56.833 58.000 0.030 0.000 1.177 441 F CB 0.606 39.607 39.000 0.001 0.000 1.110 441 F HN 0.437 nan 8.300 nan 0.000 0.522 442 F N 6.736 126.328 119.950 -0.597 0.000 2.402 442 F HA 0.281 4.801 4.527 -0.012 0.000 0.355 442 F C -0.323 174.887 175.800 -0.982 0.000 1.123 442 F CA -0.804 56.834 58.000 -0.605 0.000 1.021 442 F CB 0.462 39.296 39.000 -0.275 0.000 1.160 442 F HN 0.380 nan 8.300 nan 0.000 0.451 443 D N 5.369 124.932 120.400 -1.394 0.000 2.453 443 D HA 0.255 4.888 4.640 -0.012 0.000 0.223 443 D C 1.004 176.887 176.300 -0.695 0.000 1.183 443 D CA 0.298 53.690 54.000 -1.013 0.000 0.933 443 D CB 1.367 41.796 40.800 -0.619 0.000 1.038 443 D HN 0.729 nan 8.370 nan 0.000 0.513 444 A N 3.704 126.305 122.820 -0.365 0.000 2.024 444 A HA -0.197 4.116 4.320 -0.012 0.000 0.220 444 A C 1.743 179.147 177.584 -0.299 0.000 1.164 444 A CA 1.206 53.112 52.037 -0.218 0.000 0.643 444 A CB 0.009 18.993 19.000 -0.026 0.000 0.806 444 A HN 0.435 nan 8.150 nan 0.000 0.451 445 D N -0.646 119.629 120.400 -0.207 0.000 2.103 445 D HA -0.075 4.558 4.640 -0.012 0.000 0.199 445 D C 1.885 178.075 176.300 -0.183 0.000 0.978 445 D CA 1.385 55.290 54.000 -0.159 0.000 0.829 445 D CB -0.151 40.610 40.800 -0.065 0.000 0.981 445 D HN 0.331 nan 8.370 nan 0.000 0.464 446 K N -0.355 119.915 120.400 -0.216 0.000 2.365 446 K HA 0.181 4.494 4.320 -0.012 0.000 0.197 446 K C 1.431 177.871 176.600 -0.266 0.000 1.042 446 K CA 0.408 56.570 56.287 -0.209 0.000 0.987 446 K CB 0.306 32.688 32.500 -0.196 0.000 0.779 446 K HN 0.103 nan 8.250 nan 0.000 0.484 447 L N -1.846 119.157 121.223 -0.367 0.000 3.039 447 L HA 0.370 4.703 4.340 -0.012 0.000 0.269 447 L C 0.458 177.172 176.870 -0.259 0.000 1.169 447 L CA -0.190 54.416 54.840 -0.390 0.000 0.986 447 L CB 0.953 42.592 42.059 -0.700 0.000 1.377 447 L HN 0.218 nan 8.230 nan 0.000 0.575 448 G N -0.184 108.464 108.800 -0.253 0.000 2.661 448 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.685 448 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.685 448 G C -0.175 174.632 174.900 -0.156 0.000 1.298 448 G CA -0.482 44.492 45.100 -0.210 0.000 0.855 448 G HN 0.160 nan 8.290 nan 0.000 0.560 449 H N 0.230 119.348 119.070 0.081 0.000 2.548 449 H HA 0.089 4.638 4.556 -0.012 0.000 0.265 449 H C 1.472 176.845 175.328 0.075 0.000 0.969 449 H CA 1.024 57.122 56.048 0.084 0.000 1.155 449 H CB 0.263 30.049 29.762 0.040 0.000 1.394 449 H HN 0.761 nan 8.280 nan 0.000 0.570 450 D N 2.183 122.686 120.400 0.172 0.000 2.704 450 D HA -0.174 4.459 4.640 -0.012 0.000 0.232 450 D C 1.555 177.864 176.300 0.015 0.000 1.183 450 D CA 0.700 54.760 54.000 0.099 0.000 0.647 450 D CB -0.418 40.364 40.800 -0.030 0.000 1.013 450 D HN 0.609 nan 8.370 nan 0.000 0.415 451 E N -0.949 119.278 120.200 0.045 0.000 2.209 451 E HA -0.160 4.183 4.350 -0.012 0.000 0.196 451 E C 2.119 178.688 176.600 -0.051 0.000 0.993 451 E CA 1.432 57.832 56.400 -0.001 0.000 0.819 451 E CB -0.648 29.059 29.700 0.012 0.000 0.745 451 E HN 0.519 nan 8.360 nan 0.000 0.477 452 G N 0.948 109.718 108.800 -0.050 0.000 2.650 452 G HA2 -0.114 3.839 3.960 -0.012 0.000 0.214 452 G HA3 -0.114 3.839 3.960 -0.012 0.000 0.214 452 G C 0.718 175.515 174.900 -0.173 0.000 1.136 452 G CA 0.438 45.484 45.100 -0.090 0.000 0.789 452 G HN 0.232 nan 8.290 nan 0.000 0.536 453 K N -1.316 118.967 120.400 -0.196 0.000 3.610 453 K HA -0.211 4.102 4.320 -0.012 0.000 0.283 453 K C 1.577 178.023 176.600 -0.256 0.000 1.210 453 K CA 1.484 57.596 56.287 -0.292 0.000 1.026 453 K CB -1.184 31.009 32.500 -0.512 0.000 1.295 453 K HN 0.478 nan 8.250 nan 0.000 0.468 454 E N -0.391 119.677 120.200 -0.220 0.000 2.077 454 E HA -0.157 4.186 4.350 -0.012 0.000 0.193 454 E C 1.528 177.984 176.600 -0.240 0.000 0.989 454 E CA 1.860 58.120 56.400 -0.233 0.000 0.800 454 E CB -0.294 29.242 29.700 -0.273 0.000 0.746 454 E HN 0.602 nan 8.360 nan 0.000 0.452 455 H N 0.164 119.153 119.070 -0.135 0.000 2.357 455 H HA 0.127 4.676 4.556 -0.012 0.000 0.301 455 H C 2.040 177.240 175.328 -0.213 0.000 1.082 455 H CA 1.346 57.337 56.048 -0.094 0.000 1.342 455 H CB 0.094 29.873 29.762 0.028 0.000 1.389 455 H HN -0.018 nan 8.280 nan 0.000 0.511 456 R N 0.074 120.333 120.500 -0.401 0.000 2.081 456 R HA -0.108 4.225 4.340 -0.012 0.000 0.235 456 R C 2.268 178.463 176.300 -0.174 0.000 1.131 456 R CA 1.314 57.128 56.100 -0.477 0.000 0.960 456 R CB -0.339 29.592 30.300 -0.615 0.000 0.856 456 R HN 0.152 nan 8.270 nan 0.000 0.436 457 V N 0.957 120.788 119.914 -0.138 0.000 2.343 457 V HA -0.249 3.864 4.120 -0.012 0.000 0.247 457 V C 2.416 178.503 176.094 -0.011 0.000 1.051 457 V CA 1.996 64.263 62.300 -0.054 0.000 1.036 457 V CB -0.663 31.133 31.823 -0.045 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.127 122.686 122.820 -0.011 0.000 1.930 458 A HA -0.068 4.245 4.320 -0.012 0.000 0.217 458 A C 2.426 180.053 177.584 0.072 0.000 1.175 458 A CA 1.902 53.957 52.037 0.030 0.000 0.627 458 A CB -0.701 18.318 19.000 0.032 0.000 0.815 458 A HN 0.559 nan 8.150 nan 0.000 0.443 459 A N -0.382 122.492 122.820 0.089 0.000 1.902 459 A HA 0.095 4.408 4.320 -0.012 0.000 0.217 459 A C 2.402 180.067 177.584 0.134 0.000 1.181 459 A CA 1.997 54.114 52.037 0.132 0.000 0.623 459 A CB -1.359 17.750 19.000 0.182 0.000 0.818 459 A HN 0.701 nan 8.150 nan 0.000 0.443 460 G N -0.790 108.062 108.800 0.087 0.000 2.402 460 G HA2 -0.062 3.891 3.960 -0.012 0.000 0.216 460 G HA3 -0.062 3.891 3.960 -0.012 0.000 0.216 460 G C 1.506 176.499 174.900 0.154 0.000 1.162 460 G CA 1.129 46.290 45.100 0.102 0.000 0.777 460 G HN 0.306 nan 8.290 nan 0.000 0.539 461 V N 0.605 120.583 119.914 0.106 0.000 2.343 461 V HA -0.135 3.978 4.120 -0.012 0.000 0.247 461 V C 2.743 178.896 176.094 0.099 0.000 1.051 461 V CA 2.212 64.569 62.300 0.095 0.000 1.036 461 V CB -0.252 31.607 31.823 0.060 0.000 0.654 461 V HN 0.318 nan 8.190 nan 0.000 0.451 462 E N -0.310 119.952 120.200 0.104 0.000 2.106 462 E HA -0.190 4.152 4.350 -0.012 0.000 0.192 462 E C 1.849 178.502 176.600 0.087 0.000 0.984 462 E CA 1.249 57.698 56.400 0.081 0.000 0.806 462 E CB -0.423 29.328 29.700 0.085 0.000 0.750 462 E HN 0.568 nan 8.360 nan 0.000 0.458 463 F N 0.575 120.532 119.950 0.012 0.000 2.075 463 F HA -0.187 4.333 4.527 -0.012 0.000 0.297 463 F C 2.074 177.848 175.800 -0.043 0.000 1.113 463 F CA 1.813 59.813 58.000 -0.001 0.000 1.218 463 F CB -0.591 38.430 39.000 0.035 0.000 0.984 463 F HN 0.078 nan 8.300 nan 0.000 0.472 464 A N 0.053 123.004 122.820 0.218 0.000 1.917 464 A HA -0.306 4.007 4.320 -0.012 0.000 0.219 464 A C 2.224 179.744 177.584 -0.108 0.000 1.182 464 A CA 2.206 54.330 52.037 0.145 0.000 0.633 464 A CB -0.942 18.208 19.000 0.250 0.000 0.819 464 A HN 0.495 nan 8.150 nan 0.000 0.448 465 K N 0.188 120.549 120.400 -0.064 0.000 2.097 465 K HA -0.129 4.184 4.320 -0.012 0.000 0.205 465 K C 2.234 178.726 176.600 -0.179 0.000 1.050 465 K CA 1.710 57.943 56.287 -0.090 0.000 0.938 465 K CB -0.202 32.276 32.500 -0.036 0.000 0.718 465 K HN 0.611 nan 8.250 nan 0.000 0.442 466 S N 0.078 115.635 115.700 -0.239 0.000 2.453 466 S HA -0.033 4.429 4.470 -0.012 0.000 0.231 466 S C 1.401 175.764 174.600 -0.394 0.000 1.005 466 S CA 0.634 58.670 58.200 -0.273 0.000 0.949 466 S CB -0.045 63.006 63.200 -0.249 0.000 0.774 466 S HN 0.230 nan 8.310 nan 0.000 0.510 467 K N 0.642 120.671 120.400 -0.618 0.000 2.404 467 K HA 0.221 4.534 4.320 -0.012 0.000 0.194 467 K C 1.222 177.452 176.600 -0.618 0.000 1.023 467 K CA 0.471 56.299 56.287 -0.765 0.000 1.094 467 K CB -0.053 31.649 32.500 -1.329 0.000 0.841 467 K HN 0.571 nan 8.250 nan 0.000 0.523 468 G N 1.398 109.961 108.800 -0.394 0.000 2.148 468 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.254 468 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.254 468 G C 0.490 175.376 174.900 -0.024 0.000 0.981 468 G CA 0.285 45.285 45.100 -0.167 0.000 0.670 468 G HN 0.219 nan 8.290 nan 0.000 0.528 469 Y N -0.153 120.125 120.300 -0.037 0.000 2.184 469 Y HA 0.251 4.794 4.550 -0.011 0.000 0.290 469 Y C 1.971 177.857 175.900 -0.023 0.000 1.129 469 Y CA 0.790 58.873 58.100 -0.028 0.000 1.144 469 Y CB -0.671 37.759 38.460 -0.049 0.000 0.995 469 Y HN 0.726 nan 8.280 nan 0.000 0.513 470 V N -0.355 119.635 119.914 0.126 0.000 2.769 470 V HA 0.605 4.718 4.120 -0.012 0.000 0.312 470 V C -0.642 175.462 176.094 0.017 0.000 1.061 470 V CA -1.138 61.199 62.300 0.061 0.000 0.931 470 V CB 1.721 33.581 31.823 0.061 0.000 1.010 470 V HN 0.282 nan 8.190 nan 0.000 0.433 471 Q N 1.274 121.075 119.800 0.001 0.000 2.633 471 Q HA 0.538 4.871 4.340 -0.012 0.000 0.292 471 Q C -0.512 175.473 176.000 -0.025 0.000 1.089 471 Q CA -0.843 54.951 55.803 -0.014 0.000 0.811 471 Q CB 1.402 30.130 28.738 -0.016 0.000 1.472 471 Q HN 0.625 nan 8.270 nan 0.000 0.464 472 T N 0.834 115.371 114.554 -0.027 0.000 2.849 472 T HA 0.235 4.578 4.350 -0.012 0.000 0.289 472 T C 1.021 175.686 174.700 -0.058 0.000 1.010 472 T CA 1.738 63.818 62.100 -0.035 0.000 1.161 472 T CB -0.384 68.467 68.868 -0.028 0.000 0.989 472 T HN 0.965 nan 8.240 nan 0.000 0.523 473 G N 3.331 112.082 108.800 -0.082 0.000 2.175 473 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.244 473 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.244 473 G C -0.099 174.665 174.900 -0.226 0.000 0.982 473 G CA -0.181 44.835 45.100 -0.140 0.000 0.641 473 G HN 0.672 nan 8.290 nan 0.000 0.527 474 D N -0.478 119.824 120.400 -0.163 0.000 2.348 474 D HA 0.567 5.200 4.640 -0.012 0.000 0.249 474 D C 0.079 176.275 176.300 -0.174 0.000 1.110 474 D CA -0.032 53.868 54.000 -0.166 0.000 0.967 474 D CB 0.457 41.228 40.800 -0.049 0.000 1.139 474 D HN 0.084 nan 8.370 nan 0.000 0.466 475 Y N -0.030 120.266 120.300 -0.006 0.000 2.334 475 Y HA 0.329 4.872 4.550 -0.011 0.000 0.328 475 Y C 0.350 176.240 175.900 -0.017 0.000 1.130 475 Y CA -0.974 57.118 58.100 -0.013 0.000 1.163 475 Y CB 1.407 39.855 38.460 -0.019 0.000 1.207 475 Y HN 0.202 nan 8.280 nan 0.000 0.471 476 C N 3.890 123.298 119.300 0.180 0.000 2.482 476 C HA 0.799 5.252 4.460 -0.012 0.000 0.317 476 C C -0.984 174.032 174.990 0.044 0.000 1.197 476 C CA -0.670 58.397 59.018 0.082 0.000 1.432 476 C CB -0.091 27.692 27.740 0.072 0.000 2.062 476 C HN 0.604 nan 8.230 nan 0.000 0.471 477 V N 6.873 126.785 119.914 -0.002 0.000 2.383 477 V HA 0.436 4.549 4.120 -0.012 0.000 0.275 477 V C 0.026 176.106 176.094 -0.023 0.000 1.036 477 V CA -0.199 62.081 62.300 -0.034 0.000 0.889 477 V CB 1.362 33.143 31.823 -0.071 0.000 0.985 477 V HN 0.739 nan 8.190 nan 0.000 0.459 478 V N 7.009 126.911 119.914 -0.020 0.000 2.435 478 V HA 0.588 4.701 4.120 -0.012 0.000 0.290 478 V C -0.168 175.899 176.094 -0.046 0.000 1.030 478 V CA -0.528 61.772 62.300 0.000 0.000 0.881 478 V CB 1.694 33.543 31.823 0.044 0.000 0.983 478 V HN 0.816 nan 8.190 nan 0.000 0.445 479 I N 4.076 124.626 120.570 -0.033 0.000 2.608 479 I HA 0.978 5.141 4.170 -0.012 0.000 0.295 479 I C -0.846 175.263 176.117 -0.013 0.000 1.049 479 I CA -0.283 60.960 61.300 -0.094 0.000 1.063 479 I CB 2.294 40.258 38.000 -0.061 0.000 1.248 479 I HN 0.971 nan 8.210 nan 0.000 0.424 480 H N 3.829 122.903 119.070 0.007 0.000 2.967 480 H HA 0.831 5.380 4.556 -0.012 0.000 0.318 480 H C -1.211 174.132 175.328 0.025 0.000 1.375 480 H CA -0.441 55.611 56.048 0.007 0.000 1.132 480 H CB 0.495 30.246 29.762 -0.018 0.000 1.848 480 H HN 0.869 nan 8.280 nan 0.000 0.524 487 G N 2.804 111.447 108.800 -0.261 0.000 3.791 487 G HA2 0.135 4.088 3.960 -0.012 0.000 0.176 487 G HA3 0.135 4.088 3.960 -0.012 0.000 0.176 487 G C -0.723 174.109 174.900 -0.114 0.000 1.298 487 G CA 0.065 45.044 45.100 -0.202 0.000 0.928 487 G HN 0.542 nan 8.290 nan 0.000 0.546 488 Y N 0.206 120.517 120.300 0.018 0.000 2.518 488 Y HA 0.798 5.341 4.550 -0.011 0.000 0.332 488 Y C 0.442 176.354 175.900 0.021 0.000 1.276 488 Y CA -1.152 56.960 58.100 0.020 0.000 1.418 488 Y CB 0.958 39.428 38.460 0.017 0.000 1.527 488 Y HN 0.321 nan 8.280 nan 0.000 0.549 489 A N 1.572 124.606 122.820 0.357 0.000 2.347 489 A HA 0.266 4.579 4.320 -0.012 0.000 0.287 489 A C -0.349 177.380 177.584 0.242 0.000 1.199 489 A CA -0.515 51.651 52.037 0.216 0.000 0.851 489 A CB -0.801 18.260 19.000 0.102 0.000 1.118 489 A HN 0.834 nan 8.150 nan 0.000 0.525 490 N N 1.403 120.218 118.700 0.192 0.000 2.171 490 N HA 0.124 4.857 4.740 -0.012 0.000 0.212 490 N C -0.056 175.463 175.510 0.015 0.000 1.184 490 N CA -0.035 53.114 53.050 0.164 0.000 0.888 490 N CB 0.351 38.981 38.487 0.238 0.000 1.038 490 N HN 0.651 nan 8.380 nan 0.000 0.517 491 Q N 0.033 119.781 119.800 -0.087 0.000 2.337 491 Q HA 0.569 4.901 4.340 -0.012 0.000 0.270 491 Q C -1.406 174.402 176.000 -0.320 0.000 1.043 491 Q CA -0.473 55.197 55.803 -0.222 0.000 0.794 491 Q CB 1.732 30.266 28.738 -0.340 0.000 1.281 491 Q HN 0.121 nan 8.270 nan 0.000 0.446 492 T N 3.303 117.726 114.554 -0.218 0.000 2.876 492 T HA 0.649 4.992 4.350 -0.012 0.000 0.289 492 T C -0.975 173.644 174.700 -0.134 0.000 1.014 492 T CA -0.761 61.234 62.100 -0.174 0.000 0.986 492 T CB 1.182 69.981 68.868 -0.115 0.000 1.021 492 T HN 0.484 nan 8.240 nan 0.000 0.458 493 R N 1.602 122.039 120.500 -0.104 0.000 2.673 493 R HA 0.589 4.922 4.340 -0.012 0.000 0.281 493 R C -1.034 175.233 176.300 -0.055 0.000 0.991 493 R CA -0.814 55.252 56.100 -0.057 0.000 0.896 493 R CB 2.190 32.483 30.300 -0.011 0.000 1.201 493 R HN 0.531 nan 8.270 nan 0.000 0.457 494 I N 3.809 124.340 120.570 -0.064 0.000 2.328 494 I HA 0.237 4.400 4.170 -0.012 0.000 0.287 494 I C -0.809 175.301 176.117 -0.012 0.000 1.012 494 I CA -0.838 60.410 61.300 -0.087 0.000 1.195 494 I CB 1.306 39.179 38.000 -0.212 0.000 1.350 494 I HN 0.222 nan 8.210 nan 0.000 0.464 495 L N 7.367 128.626 121.223 0.060 0.000 2.307 495 L HA 0.475 4.808 4.340 -0.012 0.000 0.284 495 L C -0.737 176.259 176.870 0.209 0.000 1.023 495 L CA -0.601 54.302 54.840 0.105 0.000 0.810 495 L CB 1.652 43.752 42.059 0.069 0.000 1.231 495 L HN 0.426 nan 8.230 nan 0.000 0.423 496 L N 5.958 127.293 121.223 0.187 0.000 2.278 496 L HA 0.380 4.713 4.340 -0.012 0.000 0.287 496 L C -0.485 176.412 176.870 0.045 0.000 1.072 496 L CA 0.030 54.946 54.840 0.127 0.000 0.819 496 L CB 0.987 43.099 42.059 0.088 0.000 1.176 496 L HN 0.396 nan 8.230 nan 0.000 0.435 497 V N 5.893 125.816 119.914 0.015 0.000 2.540 497 V HA 0.057 4.170 4.120 -0.012 0.000 0.297 497 V C 0.862 176.950 176.094 -0.010 0.000 1.024 497 V CA -0.187 62.117 62.300 0.007 0.000 1.105 497 V CB 0.032 31.858 31.823 0.005 0.000 0.938 497 V HN 0.772 nan 8.190 nan 0.000 0.482 498 E N 0.000 120.200 120.200 -0.001 0.000 2.725 498 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 498 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 498 E CB 0.000 29.700 29.700 0.001 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440