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 1si8_1_A DATA FIRST_RESID 4 DATA SEQUENCE QHLTTSQGSP VGDNQNSLTA GEFGPVLIQD VHLLEKLAHF NRERVPERVV DATA SEQUENCE HAKGAGAHGI FKVSQSMAQY TKADFLSEVG KETPLFARFS TVAGELGSSD DATA SEQUENCE TLRDPRGFAL KFYTDEGNYD LVGNNTPIFF IRDAIKFPDF IHSQKRNPRT DATA SEQUENCE HLKSPEAVWD FWSHSPESLH QVTILMSDRG IPLSFRHMHG FGSHTFKWVN DATA SEQUENCE AAGEVFFVKY HFKTNQGIKN LESQLAEEIA GKNPDFHIED LHNAIENQEF DATA SEQUENCE PSWTLSVQII PYADALTMKE TLFDVTKTVS QKEYPLIEVG TMTLNRNPEN DATA SEQUENCE YFAEVEQVTF SPGNFVPGIE ASPDKLLQGR LFAYGDAHRH RVGANSHQLP DATA SEQUENCE INQAKAPVNN YQKDGNMRFN NGNSEINYEP NSYTETPKED PTAKISSFEV DATA SEQUENCE EGNVGNYSYN QDHFTQANAL YNLLPSEEKE NLINNIAASL GQVKNQEIIA DATA SEQUENCE RQIDLFTRVN PEYGARVAQA IKQQ 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.938 176.000 -0.103 0.000 1.003 4 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 4 Q CB 0.000 28.634 28.738 -0.174 0.000 1.108 5 H N 1.167 120.223 119.070 -0.025 0.000 2.489 5 H HA 0.304 4.860 4.556 0.000 0.000 0.322 5 H C -0.529 174.774 175.328 -0.042 0.000 1.091 5 H CA -0.533 55.495 56.048 -0.033 0.000 1.291 5 H CB 1.338 31.080 29.762 -0.035 0.000 1.436 5 H HN 0.050 nan 8.280 nan 0.000 0.480 6 L N 3.839 125.117 121.223 0.092 0.000 2.455 6 L HA 0.183 4.523 4.340 0.000 0.000 0.272 6 L C 0.487 177.324 176.870 -0.054 0.000 1.174 6 L CA 0.272 55.113 54.840 0.002 0.000 0.869 6 L CB 0.273 42.317 42.059 -0.025 0.000 1.130 6 L HN 0.802 nan 8.230 nan 0.000 0.474 7 T N 0.440 114.959 114.554 -0.058 0.000 2.888 7 T HA 0.730 5.080 4.350 0.000 0.000 0.288 7 T C 0.204 174.853 174.700 -0.086 0.000 1.063 7 T CA -0.143 61.908 62.100 -0.083 0.000 1.010 7 T CB 1.192 70.040 68.868 -0.034 0.000 1.214 7 T HN 0.780 nan 8.240 nan 0.000 0.533 8 T N -1.077 113.437 114.554 -0.067 0.000 2.814 8 T HA 0.337 4.687 4.350 0.000 0.000 0.284 8 T C 1.689 176.398 174.700 0.016 0.000 0.998 8 T CA 0.024 62.135 62.100 0.019 0.000 0.935 8 T CB 0.301 69.192 68.868 0.039 0.000 1.167 8 T HN 1.021 nan 8.240 nan 0.000 0.545 9 S N -0.635 115.082 115.700 0.028 0.000 2.515 9 S HA -0.055 4.415 4.470 0.000 0.000 0.231 9 S C 1.357 175.962 174.600 0.009 0.000 0.987 9 S CA 0.195 58.397 58.200 0.005 0.000 0.936 9 S CB -0.403 62.801 63.200 0.006 0.000 0.766 9 S HN 0.629 nan 8.310 nan 0.000 0.528 10 Q N 0.350 120.157 119.800 0.011 0.000 2.198 10 Q HA 0.305 4.645 4.340 0.000 0.000 0.209 10 Q C 1.200 177.199 176.000 -0.002 0.000 0.848 10 Q CA 0.503 56.309 55.803 0.006 0.000 0.974 10 Q CB 0.457 29.200 28.738 0.008 0.000 1.115 10 Q HN 0.756 nan 8.270 nan 0.000 0.494 11 G N 1.199 109.995 108.800 -0.006 0.000 2.159 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 11 G C 0.276 175.163 174.900 -0.022 0.000 0.977 11 G CA 0.630 45.724 45.100 -0.011 0.000 0.652 11 G HN 0.326 nan 8.290 nan 0.000 0.531 12 S N 2.002 117.684 115.700 -0.030 0.000 2.537 12 S HA 0.615 5.085 4.470 0.000 0.000 0.275 12 S C -1.610 172.942 174.600 -0.080 0.000 1.272 12 S CA -0.902 57.270 58.200 -0.047 0.000 1.050 12 S CB 1.273 64.450 63.200 -0.039 0.000 0.961 12 S HN 0.293 nan 8.310 nan 0.000 0.496 13 P HA 0.092 nan 4.420 nan 0.000 0.269 13 P C -0.876 176.318 177.300 -0.176 0.000 1.209 13 P CA -0.288 62.726 63.100 -0.142 0.000 0.776 13 P CB 0.486 32.072 31.700 -0.190 0.000 0.876 14 V N 3.247 123.031 119.914 -0.217 0.000 2.383 14 V HA 0.270 4.391 4.120 0.000 0.000 0.275 14 V C 1.757 177.747 176.094 -0.173 0.000 1.036 14 V CA 0.512 62.646 62.300 -0.276 0.000 0.889 14 V CB 0.692 32.240 31.823 -0.458 0.000 0.985 14 V HN 0.822 nan 8.190 nan 0.000 0.459 15 G N 2.966 111.688 108.800 -0.130 0.000 2.396 15 G HA2 -0.039 3.921 3.960 0.000 0.000 0.214 15 G HA3 -0.039 3.921 3.960 0.000 0.000 0.214 15 G C 0.291 175.155 174.900 -0.060 0.000 1.166 15 G CA 0.437 45.483 45.100 -0.090 0.000 0.793 15 G HN 0.628 nan 8.290 nan 0.000 0.533 16 D N -0.986 119.389 120.400 -0.042 0.000 2.736 16 D HA 0.188 4.828 4.640 0.000 0.000 0.243 16 D C -0.668 175.641 176.300 0.016 0.000 1.304 16 D CA -0.653 53.338 54.000 -0.015 0.000 0.934 16 D CB 1.359 42.153 40.800 -0.010 0.000 1.382 16 D HN -0.059 nan 8.370 nan 0.000 0.571 17 N N 2.005 120.716 118.700 0.019 0.000 2.214 17 N HA 0.041 4.781 4.740 0.000 0.000 0.214 17 N C 0.493 176.022 175.510 0.032 0.000 1.132 17 N CA 0.284 53.368 53.050 0.057 0.000 0.856 17 N CB 0.452 38.968 38.487 0.049 0.000 1.020 17 N HN 0.294 nan 8.380 nan 0.000 0.509 18 Q N -1.099 118.709 119.800 0.013 0.000 2.422 18 Q HA 0.294 4.634 4.340 0.000 0.000 0.255 18 Q C -0.509 175.487 176.000 -0.006 0.000 0.864 18 Q CA 0.417 56.219 55.803 -0.001 0.000 0.968 18 Q CB 0.460 29.194 28.738 -0.006 0.000 1.130 18 Q HN 0.223 nan 8.270 nan 0.000 0.556 19 N N 0.859 119.557 118.700 -0.004 0.000 2.284 19 N HA 0.335 5.075 4.740 0.000 0.000 0.300 19 N C -0.860 174.647 175.510 -0.005 0.000 1.047 19 N CA -0.171 52.871 53.050 -0.012 0.000 0.821 19 N CB 2.078 40.550 38.487 -0.024 0.000 1.337 19 N HN -0.136 nan 8.380 nan 0.000 0.482 20 S N 0.969 116.663 115.700 -0.010 0.000 2.592 20 S HA 0.285 4.755 4.470 0.000 0.000 0.271 20 S C 0.727 175.321 174.600 -0.010 0.000 1.326 20 S CA -0.614 57.583 58.200 -0.006 0.000 1.024 20 S CB 0.696 63.889 63.200 -0.011 0.000 0.921 20 S HN 0.307 nan 8.310 nan 0.000 0.527 21 L N 2.213 123.434 121.223 -0.004 0.000 2.455 21 L HA 0.231 4.571 4.340 0.000 0.000 0.272 21 L C 0.584 177.446 176.870 -0.013 0.000 1.174 21 L CA 0.317 55.152 54.840 -0.009 0.000 0.869 21 L CB 0.722 42.779 42.059 -0.002 0.000 1.130 21 L HN 0.573 nan 8.230 nan 0.000 0.474 22 T N 2.431 116.972 114.554 -0.021 0.000 2.909 22 T HA 0.528 4.878 4.350 0.000 0.000 0.299 22 T C -0.361 174.326 174.700 -0.021 0.000 1.073 22 T CA -0.516 61.571 62.100 -0.021 0.000 0.999 22 T CB 1.627 70.474 68.868 -0.035 0.000 1.098 22 T HN 0.593 nan 8.240 nan 0.000 0.477 23 A N 2.472 125.286 122.820 -0.010 0.000 2.990 23 A HA 0.647 4.967 4.320 0.000 0.000 0.282 23 A C 0.916 178.496 177.584 -0.007 0.000 1.688 23 A CA 0.409 52.442 52.037 -0.006 0.000 1.391 23 A CB -1.373 17.630 19.000 0.004 0.000 1.112 23 A HN 1.644 nan 8.150 nan 0.000 0.588 24 G N 0.693 109.478 108.800 -0.026 0.000 2.692 24 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 24 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 24 G C 0.414 175.259 174.900 -0.091 0.000 1.243 24 G CA 0.085 45.163 45.100 -0.037 0.000 0.782 24 G HN 0.724 nan 8.290 nan 0.000 0.625 25 E N -0.172 119.924 120.200 -0.175 0.000 2.108 25 E HA -0.190 4.161 4.350 0.000 0.000 0.203 25 E C 1.396 177.662 176.600 -0.558 0.000 1.022 25 E CA 2.066 58.217 56.400 -0.415 0.000 0.823 25 E CB -0.110 29.230 29.700 -0.599 0.000 0.744 25 E HN 0.531 nan 8.360 nan 0.000 0.456 26 F N -0.129 119.819 119.950 -0.002 0.000 2.708 26 F HA 0.339 4.866 4.527 0.000 0.000 0.300 26 F C 0.852 176.650 175.800 -0.002 0.000 1.118 26 F CA -0.381 57.618 58.000 -0.002 0.000 1.307 26 F CB 1.025 40.023 39.000 -0.002 0.000 0.986 26 F HN -0.017 nan 8.300 nan 0.000 0.522 27 G N 1.011 109.862 108.800 0.086 0.000 2.547 27 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 27 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 27 G C -2.431 172.495 174.900 0.043 0.000 1.211 27 G CA -1.352 43.785 45.100 0.062 0.000 0.950 27 G HN -0.133 nan 8.290 nan 0.000 0.504 28 P HA 0.156 nan 4.420 nan 0.000 0.272 28 P C -0.089 177.218 177.300 0.013 0.000 1.230 28 P CA -0.266 62.849 63.100 0.024 0.000 0.788 28 P CB 1.109 32.821 31.700 0.020 0.000 0.949 29 V N 2.837 122.757 119.914 0.010 0.000 2.715 29 V HA 0.053 4.173 4.120 0.000 0.000 0.299 29 V C 0.899 176.995 176.094 0.003 0.000 1.054 29 V CA -0.151 62.151 62.300 0.003 0.000 1.077 29 V CB 0.167 31.991 31.823 0.002 0.000 0.972 29 V HN 0.318 nan 8.190 nan 0.000 0.484 30 L N 4.984 126.208 121.223 0.001 0.000 2.334 30 L HA 0.412 4.752 4.340 0.000 0.000 0.277 30 L C 1.315 178.186 176.870 0.003 0.000 1.075 30 L CA -0.275 54.567 54.840 0.002 0.000 0.804 30 L CB 1.146 43.205 42.059 0.001 0.000 1.174 30 L HN 0.606 nan 8.230 nan 0.000 0.438 31 I N 1.837 122.409 120.570 0.004 0.000 2.614 31 I HA -0.262 3.908 4.170 0.000 0.000 0.258 31 I C 2.223 178.343 176.117 0.006 0.000 1.189 31 I CA 1.044 62.347 61.300 0.004 0.000 1.462 31 I CB 0.140 38.143 38.000 0.005 0.000 1.092 31 I HN 0.846 nan 8.210 nan 0.000 0.442 32 Q N -0.494 119.309 119.800 0.006 0.000 2.515 32 Q HA -0.132 4.208 4.340 0.000 0.000 0.212 32 Q C 0.443 176.450 176.000 0.013 0.000 0.970 32 Q CA 0.374 56.182 55.803 0.008 0.000 0.941 32 Q CB -0.372 28.369 28.738 0.005 0.000 0.998 32 Q HN 0.274 nan 8.270 nan 0.000 0.518 33 D N 1.882 122.290 120.400 0.013 0.000 2.551 33 D HA 0.002 4.642 4.640 0.000 0.000 0.223 33 D C 1.302 177.619 176.300 0.030 0.000 1.144 33 D CA -0.152 53.862 54.000 0.023 0.000 1.025 33 D CB 1.011 41.820 40.800 0.016 0.000 1.085 33 D HN 0.222 nan 8.370 nan 0.000 0.506 34 V N 1.300 121.238 119.914 0.040 0.000 2.469 34 V HA -0.218 3.902 4.120 0.000 0.000 0.251 34 V C 2.194 178.328 176.094 0.066 0.000 1.064 34 V CA 1.516 63.843 62.300 0.043 0.000 1.066 34 V CB -0.860 30.989 31.823 0.043 0.000 0.667 34 V HN 0.598 nan 8.190 nan 0.000 0.461 35 H N 0.068 119.135 119.070 -0.003 0.000 2.395 35 H HA -0.097 4.459 4.556 0.000 0.000 0.299 35 H C 2.206 177.534 175.328 0.000 0.000 1.070 35 H CA 1.932 57.977 56.048 -0.004 0.000 1.356 35 H CB 0.265 30.020 29.762 -0.012 0.000 1.401 35 H HN 0.488 nan 8.280 nan 0.000 0.524 36 L N 0.893 122.036 121.223 -0.134 0.000 1.989 36 L HA -0.184 4.157 4.340 0.000 0.000 0.211 36 L C 2.208 178.995 176.870 -0.139 0.000 1.071 36 L CA 1.270 56.008 54.840 -0.170 0.000 0.749 36 L CB -0.970 41.053 42.059 -0.060 0.000 0.890 36 L HN 0.182 nan 8.230 nan 0.000 0.431 37 L N 0.113 121.296 121.223 -0.067 0.000 1.989 37 L HA -0.246 4.094 4.340 0.000 0.000 0.211 37 L C 2.689 179.540 176.870 -0.031 0.000 1.071 37 L CA 2.234 57.055 54.840 -0.032 0.000 0.749 37 L CB -1.347 40.708 42.059 -0.006 0.000 0.890 37 L HN 0.574 nan 8.230 nan 0.000 0.431 38 E N -0.339 119.838 120.200 -0.038 0.000 2.058 38 E HA -0.295 4.055 4.350 0.000 0.000 0.194 38 E C 2.309 178.900 176.600 -0.014 0.000 0.997 38 E CA 1.567 57.965 56.400 -0.004 0.000 0.801 38 E CB -0.065 29.652 29.700 0.029 0.000 0.746 38 E HN 0.391 nan 8.360 nan 0.000 0.450 39 K N -0.139 120.164 120.400 -0.161 0.000 2.057 39 K HA -0.178 4.142 4.320 0.000 0.000 0.207 39 K C 2.184 178.788 176.600 0.007 0.000 1.049 39 K CA 1.167 57.369 56.287 -0.141 0.000 0.931 39 K CB -0.043 32.224 32.500 -0.388 0.000 0.714 39 K HN 0.117 nan 8.250 nan 0.000 0.440 40 L N 0.736 121.951 121.223 -0.015 0.000 2.056 40 L HA -0.056 4.284 4.340 0.000 0.000 0.207 40 L C 2.377 179.337 176.870 0.149 0.000 1.078 40 L CA 1.891 56.776 54.840 0.076 0.000 0.749 40 L CB -0.964 41.109 42.059 0.023 0.000 0.901 40 L HN 0.238 nan 8.230 nan 0.000 0.433 41 A N -1.824 121.047 122.820 0.085 0.000 1.930 41 A HA -0.250 4.070 4.320 0.000 0.000 0.217 41 A C 2.370 179.991 177.584 0.061 0.000 1.175 41 A CA 1.550 53.624 52.037 0.062 0.000 0.627 41 A CB -0.802 18.222 19.000 0.040 0.000 0.815 41 A HN 0.548 nan 8.150 nan 0.000 0.443 42 H N -1.683 117.408 119.070 0.036 0.000 2.395 42 H HA -0.112 4.444 4.556 0.000 0.000 0.299 42 H C 1.879 177.227 175.328 0.033 0.000 1.070 42 H CA 1.790 57.852 56.048 0.022 0.000 1.356 42 H CB -0.310 29.467 29.762 0.024 0.000 1.401 42 H HN 0.488 nan 8.280 nan 0.000 0.524 43 F N 2.221 122.208 119.950 0.062 0.000 2.126 43 F HA -0.195 4.333 4.527 0.000 0.000 0.299 43 F C 2.009 177.777 175.800 -0.054 0.000 1.096 43 F CA 1.390 59.396 58.000 0.011 0.000 1.255 43 F CB -0.524 38.479 39.000 0.005 0.000 0.997 43 F HN 0.056 nan 8.300 nan 0.000 0.479 44 N N 0.662 119.273 118.700 -0.148 0.000 2.443 44 N HA -0.120 4.620 4.740 0.000 0.000 0.184 44 N C 1.189 176.538 175.510 -0.268 0.000 1.037 44 N CA 0.983 53.885 53.050 -0.246 0.000 0.896 44 N CB -0.297 38.152 38.487 -0.064 0.000 0.959 44 N HN 0.440 nan 8.380 nan 0.000 0.442 45 R N 0.074 120.407 120.500 -0.278 0.000 2.509 45 R HA 0.205 4.546 4.340 0.000 0.000 0.300 45 R C 0.987 177.097 176.300 -0.316 0.000 0.985 45 R CA -0.104 55.833 56.100 -0.271 0.000 1.092 45 R CB 0.440 30.587 30.300 -0.256 0.000 1.237 45 R HN 0.271 nan 8.270 nan 0.000 0.546 46 E N 0.874 120.860 120.200 -0.357 0.000 2.153 46 E HA -0.078 4.272 4.350 0.000 0.000 0.194 46 E C 0.218 176.667 176.600 -0.252 0.000 0.988 46 E CA 0.850 57.046 56.400 -0.340 0.000 0.811 46 E CB 0.249 29.756 29.700 -0.323 0.000 0.746 46 E HN 0.118 nan 8.360 nan 0.000 0.466 47 R N 1.219 121.608 120.500 -0.185 0.000 2.390 47 R HA 0.208 4.548 4.340 0.000 0.000 0.291 47 R C 0.179 176.472 176.300 -0.011 0.000 1.070 47 R CA -0.158 55.902 56.100 -0.066 0.000 1.014 47 R CB 1.046 31.301 30.300 -0.075 0.000 1.007 47 R HN -0.051 nan 8.270 nan 0.000 0.466 48 V N -0.666 119.294 119.914 0.077 0.000 3.046 48 V HA 0.628 4.748 4.120 0.000 0.000 0.316 48 V C -2.195 173.918 176.094 0.031 0.000 1.104 48 V CA -2.370 59.961 62.300 0.053 0.000 1.006 48 V CB 1.665 33.555 31.823 0.111 0.000 1.058 48 V HN 0.619 nan 8.190 nan 0.000 0.440 49 P HA 0.231 nan 4.420 nan 0.000 0.271 49 P C -0.308 177.011 177.300 0.032 0.000 1.216 49 P CA -0.022 63.086 63.100 0.012 0.000 0.771 49 P CB 0.521 32.217 31.700 -0.006 0.000 0.864 50 E N 2.961 123.195 120.200 0.057 0.000 2.371 50 E HA 0.201 4.551 4.350 0.000 0.000 0.257 50 E C -0.336 176.306 176.600 0.070 0.000 1.134 50 E CA -0.894 55.545 56.400 0.066 0.000 0.919 50 E CB 0.641 30.386 29.700 0.076 0.000 1.025 50 E HN 0.281 nan 8.360 nan 0.000 0.438 51 R N 0.663 121.208 120.500 0.074 0.000 2.585 51 R HA -0.036 4.304 4.340 0.000 0.000 0.275 51 R C 1.073 177.426 176.300 0.090 0.000 1.018 51 R CA 0.029 56.180 56.100 0.086 0.000 1.072 51 R CB 0.687 31.052 30.300 0.109 0.000 0.953 51 R HN 0.546 nan 8.270 nan 0.000 0.419 52 V N 3.875 123.840 119.914 0.085 0.000 2.568 52 V HA -0.128 3.992 4.120 0.000 0.000 0.253 52 V C 0.538 176.678 176.094 0.078 0.000 1.072 52 V CA 1.812 64.157 62.300 0.075 0.000 1.084 52 V CB 0.138 32.003 31.823 0.069 0.000 0.676 52 V HN 0.541 nan 8.190 nan 0.000 0.469 53 V N -4.595 115.397 119.914 0.131 0.000 3.114 53 V HA 0.580 4.700 4.120 0.000 0.000 0.308 53 V C 0.159 176.399 176.094 0.244 0.000 1.168 53 V CA -0.683 61.708 62.300 0.150 0.000 1.015 53 V CB 1.487 33.479 31.823 0.283 0.000 1.050 53 V HN 0.417 nan 8.190 nan 0.000 0.433 54 H N 0.254 119.392 119.070 0.114 0.000 2.839 54 H HA -0.218 4.338 4.556 0.000 0.000 0.298 54 H C 1.492 176.879 175.328 0.098 0.000 1.224 54 H CA 0.861 56.978 56.048 0.115 0.000 1.144 54 H CB -1.177 28.651 29.762 0.109 0.000 1.372 54 H HN 1.215 nan 8.280 nan 0.000 0.408 55 A N 0.502 123.412 122.820 0.149 0.000 1.930 55 A HA -0.098 4.222 4.320 0.000 0.000 0.217 55 A C 1.596 179.274 177.584 0.156 0.000 1.175 55 A CA 1.424 53.540 52.037 0.133 0.000 0.627 55 A CB 0.033 19.090 19.000 0.096 0.000 0.815 55 A HN 0.184 nan 8.150 nan 0.000 0.443 56 K N 0.656 121.152 120.400 0.161 0.000 2.273 56 K HA 0.494 4.814 4.320 0.000 0.000 0.287 56 K C -0.014 176.736 176.600 0.250 0.000 1.089 56 K CA 0.608 57.013 56.287 0.197 0.000 0.909 56 K CB 0.129 32.732 32.500 0.172 0.000 1.123 56 K HN 0.326 nan 8.250 nan 0.000 0.473 57 G N 1.207 110.175 108.800 0.281 0.000 2.727 57 G HA2 0.805 4.765 3.960 0.000 0.000 0.289 57 G HA3 0.805 4.765 3.960 0.000 0.000 0.289 57 G C -1.659 173.445 174.900 0.340 0.000 1.418 57 G CA -0.530 44.721 45.100 0.253 0.000 0.818 57 G HN 0.668 nan 8.290 nan 0.000 0.486 58 A N -1.427 121.516 122.820 0.206 0.000 2.498 58 A HA 0.985 5.305 4.320 0.000 0.000 0.298 58 A C -0.072 177.497 177.584 -0.025 0.000 1.075 58 A CA -0.002 52.198 52.037 0.272 0.000 0.714 58 A CB 1.878 21.144 19.000 0.444 0.000 1.299 58 A HN 1.975 nan 8.150 nan 0.000 0.407 59 G N -0.974 107.800 108.800 -0.042 0.000 2.680 59 G HA2 0.936 4.896 3.960 0.000 0.000 0.290 59 G HA3 0.936 4.896 3.960 0.000 0.000 0.290 59 G C -0.790 173.926 174.900 -0.306 0.000 1.355 59 G CA -0.108 44.757 45.100 -0.392 0.000 0.903 59 G HN 2.097 nan 8.290 nan 0.000 0.474 60 A N 0.061 122.470 122.820 -0.685 0.000 2.594 60 A HA 0.687 5.007 4.320 0.000 0.000 0.296 60 A C -1.175 176.146 177.584 -0.439 0.000 1.056 60 A CA -0.753 51.094 52.037 -0.317 0.000 0.693 60 A CB 0.928 19.868 19.000 -0.101 0.000 1.278 60 A HN 0.740 nan 8.150 nan 0.000 0.408 61 H N -0.042 119.048 119.070 0.033 0.000 2.505 61 H HA 0.713 5.269 4.556 0.000 0.000 0.355 61 H C 0.675 175.985 175.328 -0.030 0.000 1.179 61 H CA 0.913 57.020 56.048 0.099 0.000 1.343 61 H CB 1.872 31.707 29.762 0.122 0.000 1.501 61 H HN 1.167 nan 8.280 nan 0.000 0.569 62 G N 0.266 109.136 108.800 0.117 0.000 2.578 62 G HA2 0.478 4.439 3.960 0.000 0.000 0.302 62 G HA3 0.478 4.439 3.960 0.000 0.000 0.302 62 G C -1.264 173.689 174.900 0.089 0.000 1.243 62 G CA -0.456 44.669 45.100 0.043 0.000 0.843 62 G HN 0.657 nan 8.290 nan 0.000 0.486 63 I N -3.269 117.371 120.570 0.116 0.000 3.006 63 I HA 0.861 5.031 4.170 0.000 0.000 0.306 63 I C -2.016 174.284 176.117 0.305 0.000 1.250 63 I CA -1.217 60.196 61.300 0.189 0.000 0.996 63 I CB 2.735 40.814 38.000 0.132 0.000 1.261 63 I HN 0.494 nan 8.210 nan 0.000 0.442 64 F N 3.284 123.392 119.950 0.264 0.000 2.507 64 F HA 0.639 5.166 4.527 0.000 0.000 0.325 64 F C -0.792 175.185 175.800 0.296 0.000 1.116 64 F CA -0.490 57.729 58.000 0.365 0.000 0.930 64 F CB 1.692 41.071 39.000 0.632 0.000 1.146 64 F HN 0.585 nan 8.300 nan 0.000 0.447 65 K N 5.967 126.046 120.400 -0.534 0.000 2.413 65 K HA 0.564 4.884 4.320 0.000 0.000 0.257 65 K C -1.587 174.708 176.600 -0.508 0.000 0.946 65 K CA -0.741 55.361 56.287 -0.309 0.000 0.823 65 K CB 1.728 34.146 32.500 -0.136 0.000 1.109 65 K HN 0.547 nan 8.250 nan 0.000 0.427 66 V N 3.721 123.521 119.914 -0.190 0.000 2.572 66 V HA -0.026 4.094 4.120 0.000 0.000 0.291 66 V C 1.249 177.306 176.094 -0.061 0.000 1.039 66 V CA 0.444 62.703 62.300 -0.068 0.000 1.055 66 V CB 1.131 32.985 31.823 0.053 0.000 0.969 66 V HN 1.016 nan 8.190 nan 0.000 0.482 67 S N 3.057 118.734 115.700 -0.038 0.000 2.514 67 S HA 0.225 4.695 4.470 0.000 0.000 0.223 67 S C 0.473 175.078 174.600 0.007 0.000 1.046 67 S CA -0.263 57.927 58.200 -0.016 0.000 0.914 67 S CB 0.279 63.472 63.200 -0.011 0.000 0.807 67 S HN 0.741 nan 8.310 nan 0.000 0.497 68 Q N 1.567 121.382 119.800 0.025 0.000 2.274 68 Q HA 0.461 4.801 4.340 0.000 0.000 0.268 68 Q C -1.333 174.680 176.000 0.021 0.000 1.015 68 Q CA -0.319 55.500 55.803 0.026 0.000 0.775 68 Q CB 2.221 30.985 28.738 0.045 0.000 1.256 68 Q HN 0.332 nan 8.270 nan 0.000 0.442 69 S N 2.356 118.051 115.700 -0.008 0.000 2.560 69 S HA 0.134 4.605 4.470 0.000 0.000 0.284 69 S C 0.681 175.254 174.600 -0.045 0.000 1.327 69 S CA 0.078 58.252 58.200 -0.045 0.000 1.055 69 S CB 0.360 63.523 63.200 -0.061 0.000 0.868 69 S HN 0.634 nan 8.310 nan 0.000 0.506 70 M N 4.184 123.723 119.600 -0.102 0.000 2.484 70 M HA 0.224 4.704 4.480 0.000 0.000 0.307 70 M C 1.724 177.907 176.300 -0.195 0.000 1.149 70 M CA -0.033 55.224 55.300 -0.072 0.000 0.972 70 M CB -0.823 31.685 32.600 -0.152 0.000 1.400 70 M HN 0.826 nan 8.290 nan 0.000 0.508 71 A N 1.217 123.914 122.820 -0.205 0.000 2.032 71 A HA -0.229 4.091 4.320 0.000 0.000 0.221 71 A C 2.060 179.504 177.584 -0.233 0.000 1.165 71 A CA 2.011 53.923 52.037 -0.208 0.000 0.645 71 A CB -0.573 18.334 19.000 -0.155 0.000 0.807 71 A HN 0.730 nan 8.150 nan 0.000 0.453 72 Q N -2.620 116.968 119.800 -0.353 0.000 2.369 72 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 72 Q C 1.176 176.814 176.000 -0.603 0.000 0.963 72 Q CA 1.505 57.013 55.803 -0.492 0.000 0.894 72 Q CB -0.341 27.981 28.738 -0.693 0.000 0.965 72 Q HN 0.720 nan 8.270 nan 0.000 0.475 73 Y N -0.083 120.051 120.300 -0.278 0.000 2.535 73 Y HA 0.340 4.890 4.550 0.000 0.000 0.264 73 Y C 0.562 176.388 175.900 -0.123 0.000 1.087 73 Y CA 0.237 58.084 58.100 -0.423 0.000 1.285 73 Y CB 1.233 39.497 38.460 -0.326 0.000 1.200 73 Y HN 0.044 nan 8.280 nan 0.000 0.514 74 T N 0.170 114.624 114.554 -0.167 0.000 2.982 74 T HA 0.283 4.633 4.350 0.000 0.000 0.321 74 T C -0.227 174.274 174.700 -0.331 0.000 1.229 74 T CA -0.844 61.049 62.100 -0.344 0.000 1.044 74 T CB 1.223 69.488 68.868 -1.005 0.000 1.184 74 T HN 0.276 nan 8.240 nan 0.000 0.477 75 K N 2.414 122.670 120.400 -0.239 0.000 2.476 75 K HA 0.553 4.873 4.320 0.000 0.000 0.196 75 K C 0.782 177.249 176.600 -0.221 0.000 1.025 75 K CA -0.251 55.923 56.287 -0.188 0.000 1.138 75 K CB 0.092 32.526 32.500 -0.110 0.000 0.860 75 K HN 0.521 nan 8.250 nan 0.000 0.515 76 A N 2.459 125.071 122.820 -0.347 0.000 2.553 76 A HA -0.120 4.201 4.320 0.000 0.000 0.258 76 A C 0.952 178.389 177.584 -0.245 0.000 1.069 76 A CA 0.180 52.026 52.037 -0.318 0.000 0.767 76 A CB -0.044 18.625 19.000 -0.553 0.000 0.997 76 A HN 0.494 nan 8.150 nan 0.000 0.512 77 D N 2.609 122.968 120.400 -0.069 0.000 2.123 77 D HA -0.224 4.416 4.640 0.000 0.000 0.196 77 D C 1.395 177.710 176.300 0.024 0.000 0.992 77 D CA 2.108 56.098 54.000 -0.015 0.000 0.833 77 D CB -0.032 40.793 40.800 0.042 0.000 0.954 77 D HN 0.776 nan 8.370 nan 0.000 0.455 78 F N 0.193 120.091 119.950 -0.086 0.000 2.641 78 F HA 0.103 4.630 4.527 0.000 0.000 0.298 78 F C 1.417 177.219 175.800 0.003 0.000 1.146 78 F CA 0.384 58.374 58.000 -0.017 0.000 1.464 78 F CB -0.538 38.458 39.000 -0.007 0.000 1.101 78 F HN -0.089 nan 8.300 nan 0.000 0.585 79 L N 0.562 121.398 121.223 -0.646 0.000 3.014 79 L HA 0.211 4.552 4.340 0.000 0.000 0.263 79 L C 1.979 178.670 176.870 -0.298 0.000 1.207 79 L CA 0.403 54.915 54.840 -0.546 0.000 1.017 79 L CB -0.158 41.380 42.059 -0.868 0.000 1.360 79 L HN 0.277 nan 8.230 nan 0.000 0.560 80 S N -1.211 114.370 115.700 -0.198 0.000 2.395 80 S HA 0.042 4.513 4.470 0.000 0.000 0.225 80 S C 0.707 175.255 174.600 -0.087 0.000 1.027 80 S CA 0.351 58.467 58.200 -0.139 0.000 0.965 80 S CB 0.099 63.239 63.200 -0.099 0.000 0.812 80 S HN 0.438 nan 8.310 nan 0.000 0.482 81 E N 0.364 120.534 120.200 -0.050 0.000 2.277 81 E HA 0.562 4.912 4.350 0.000 0.000 0.266 81 E C -1.391 175.201 176.600 -0.012 0.000 0.901 81 E CA -0.953 55.431 56.400 -0.027 0.000 0.782 81 E CB 2.481 32.175 29.700 -0.011 0.000 1.228 81 E HN -0.003 nan 8.360 nan 0.000 0.424 82 V N 1.779 121.686 119.914 -0.012 0.000 2.655 82 V HA 0.221 4.342 4.120 0.000 0.000 0.300 82 V C 1.320 177.415 176.094 0.002 0.000 1.044 82 V CA 1.657 63.954 62.300 -0.006 0.000 1.095 82 V CB 0.616 32.435 31.823 -0.007 0.000 0.952 82 V HN 1.081 nan 8.190 nan 0.000 0.485 83 G N 3.737 112.537 108.800 -0.000 0.000 2.205 83 G HA2 -0.301 3.660 3.960 0.000 0.000 0.261 83 G HA3 -0.301 3.660 3.960 0.000 0.000 0.261 83 G C 0.433 175.348 174.900 0.026 0.000 0.980 83 G CA 0.436 45.539 45.100 0.006 0.000 0.632 83 G HN 0.758 nan 8.290 nan 0.000 0.533 84 K N 1.385 121.810 120.400 0.041 0.000 2.447 84 K HA 0.341 4.661 4.320 0.000 0.000 0.281 84 K C 0.158 176.836 176.600 0.129 0.000 1.031 84 K CA 0.286 56.621 56.287 0.081 0.000 1.019 84 K CB 0.155 32.708 32.500 0.088 0.000 0.918 84 K HN 0.439 nan 8.250 nan 0.000 0.476 85 E N 2.270 122.553 120.200 0.138 0.000 2.179 85 E HA 0.235 4.585 4.350 0.000 0.000 0.275 85 E C -1.105 175.642 176.600 0.245 0.000 0.945 85 E CA -0.659 55.847 56.400 0.176 0.000 0.792 85 E CB 2.032 31.803 29.700 0.117 0.000 1.125 85 E HN 0.493 nan 8.360 nan 0.000 0.397 86 T N 3.925 118.686 114.554 0.346 0.000 2.928 86 T HA 0.344 4.695 4.350 0.000 0.000 0.296 86 T C -2.624 172.284 174.700 0.348 0.000 1.000 86 T CA -1.551 60.772 62.100 0.373 0.000 0.989 86 T CB 1.697 70.876 68.868 0.517 0.000 1.005 86 T HN 0.197 nan 8.240 nan 0.000 0.442 87 P HA 0.469 nan 4.420 nan 0.000 0.271 87 P C -1.120 176.393 177.300 0.355 0.000 1.218 87 P CA -0.586 62.666 63.100 0.252 0.000 0.780 87 P CB 0.451 32.245 31.700 0.157 0.000 0.901 88 L N 0.304 121.692 121.223 0.274 0.000 2.568 88 L HA 0.806 5.146 4.340 0.000 0.000 0.257 88 L C -1.536 175.455 176.870 0.201 0.000 1.024 88 L CA -0.954 53.957 54.840 0.118 0.000 0.854 88 L CB 1.365 43.243 42.059 -0.301 0.000 1.460 88 L HN 0.187 nan 8.230 nan 0.000 0.409 89 F N 0.855 120.725 119.950 -0.133 0.000 2.556 89 F HA 0.923 5.450 4.527 0.000 0.000 0.314 89 F C -0.617 174.978 175.800 -0.342 0.000 1.106 89 F CA -0.229 57.647 58.000 -0.206 0.000 0.911 89 F CB 1.946 40.865 39.000 -0.135 0.000 1.190 89 F HN 1.009 nan 8.300 nan 0.000 0.448 90 A N 5.733 127.820 122.820 -1.221 0.000 2.380 90 A HA 0.880 5.200 4.320 0.000 0.000 0.315 90 A C -1.344 175.378 177.584 -1.437 0.000 1.101 90 A CA -0.898 50.389 52.037 -1.250 0.000 0.771 90 A CB 1.639 19.831 19.000 -1.347 0.000 1.287 90 A HN 0.854 nan 8.150 nan 0.000 0.436 91 R N 1.390 121.117 120.500 -1.288 0.000 2.514 91 R HA 0.619 4.960 4.340 0.000 0.000 0.296 91 R C -2.018 173.613 176.300 -1.115 0.000 1.012 91 R CA -0.358 55.167 56.100 -0.959 0.000 0.897 91 R CB 0.859 30.937 30.300 -0.370 0.000 1.184 91 R HN 0.562 nan 8.270 nan 0.000 0.440 92 F N 1.763 121.281 119.950 -0.720 0.000 2.470 92 F HA 0.645 5.172 4.527 0.000 0.000 0.329 92 F C 0.348 175.767 175.800 -0.636 0.000 1.072 92 F CA -0.232 57.212 58.000 -0.928 0.000 0.989 92 F CB 2.261 40.201 39.000 -1.768 0.000 1.193 92 F HN 0.671 nan 8.300 nan 0.000 0.481 93 S N -1.262 114.376 115.700 -0.103 0.000 2.636 93 S HA 0.652 5.123 4.470 0.000 0.000 0.266 93 S C -0.713 174.098 174.600 0.352 0.000 1.147 93 S CA -0.821 57.499 58.200 0.201 0.000 0.815 93 S CB 1.225 64.565 63.200 0.233 0.000 1.119 93 S HN 0.713 nan 8.310 nan 0.000 0.470 94 T N -1.449 113.285 114.554 0.300 0.000 2.902 94 T HA 0.739 5.089 4.350 0.000 0.000 0.287 94 T C 0.840 175.508 174.700 -0.053 0.000 1.048 94 T CA -0.133 62.091 62.100 0.207 0.000 0.941 94 T CB 0.456 69.438 68.868 0.191 0.000 1.432 94 T HN 0.652 nan 8.240 nan 0.000 0.586 95 V N -0.213 119.625 119.914 -0.126 0.000 2.840 95 V HA 0.312 4.432 4.120 0.000 0.000 0.234 95 V C 2.810 178.788 176.094 -0.194 0.000 1.159 95 V CA 0.833 62.916 62.300 -0.362 0.000 1.194 95 V CB -0.949 30.773 31.823 -0.168 0.000 0.971 95 V HN 1.009 nan 8.190 nan 0.000 0.494 96 A N 0.608 123.350 122.820 -0.129 0.000 1.930 96 A HA 0.270 4.590 4.320 0.000 0.000 0.215 96 A C 1.643 179.174 177.584 -0.088 0.000 1.176 96 A CA 1.064 53.015 52.037 -0.143 0.000 0.632 96 A CB -1.036 17.857 19.000 -0.179 0.000 0.819 96 A HN 0.573 nan 8.150 nan 0.000 0.445 97 G N 0.343 109.118 108.800 -0.040 0.000 2.484 97 G HA2 0.374 4.334 3.960 0.000 0.000 0.235 97 G HA3 0.374 4.334 3.960 0.000 0.000 0.235 97 G C -0.202 174.704 174.900 0.010 0.000 1.282 97 G CA -0.158 44.935 45.100 -0.011 0.000 0.857 97 G HN 0.472 nan 8.290 nan 0.000 0.571 98 E N 0.473 120.680 120.200 0.012 0.000 2.622 98 E HA 0.254 4.604 4.350 0.000 0.000 0.255 98 E C 1.875 178.510 176.600 0.059 0.000 1.313 98 E CA -0.713 55.708 56.400 0.034 0.000 1.011 98 E CB 0.669 30.386 29.700 0.029 0.000 1.173 98 E HN 0.305 nan 8.360 nan 0.000 0.601 99 L N 0.212 121.478 121.223 0.071 0.000 2.089 99 L HA -0.202 4.139 4.340 0.000 0.000 0.213 99 L C 1.754 178.666 176.870 0.070 0.000 1.079 99 L CA 1.775 56.667 54.840 0.086 0.000 0.758 99 L CB -0.507 41.604 42.059 0.088 0.000 0.891 99 L HN 0.693 nan 8.230 nan 0.000 0.433 100 G N -1.175 107.657 108.800 0.053 0.000 3.088 100 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 100 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 100 G C 0.663 175.586 174.900 0.038 0.000 1.159 100 G CA 0.358 45.483 45.100 0.042 0.000 0.760 100 G HN 0.414 nan 8.290 nan 0.000 0.550 101 S N 0.086 115.810 115.700 0.041 0.000 2.584 101 S HA 0.447 4.917 4.470 0.000 0.000 0.270 101 S C 0.488 175.112 174.600 0.041 0.000 1.346 101 S CA -0.389 57.832 58.200 0.034 0.000 1.018 101 S CB 1.314 64.532 63.200 0.030 0.000 0.899 101 S HN 0.063 nan 8.310 nan 0.000 0.542 102 S N 1.155 116.871 115.700 0.026 0.000 2.592 102 S HA 0.175 4.645 4.470 0.000 0.000 0.271 102 S C 0.605 175.221 174.600 0.027 0.000 1.326 102 S CA -0.642 57.569 58.200 0.017 0.000 1.024 102 S CB 0.679 63.873 63.200 -0.009 0.000 0.921 102 S HN 0.763 nan 8.310 nan 0.000 0.527 103 D N 1.768 122.167 120.400 -0.002 0.000 2.123 103 D HA -0.050 4.590 4.640 0.000 0.000 0.200 103 D C 1.518 177.750 176.300 -0.114 0.000 0.976 103 D CA 1.264 55.251 54.000 -0.022 0.000 0.831 103 D CB -0.546 40.173 40.800 -0.136 0.000 0.974 103 D HN 0.694 nan 8.370 nan 0.000 0.469 104 T N -0.026 114.397 114.554 -0.217 0.000 4.029 104 T HA 0.298 4.648 4.350 0.000 0.000 0.226 104 T C 0.605 175.289 174.700 -0.026 0.000 0.838 104 T CA -0.179 61.822 62.100 -0.166 0.000 0.907 104 T CB -1.042 67.680 68.868 -0.244 0.000 1.296 104 T HN -0.063 nan 8.240 nan 0.000 0.711 105 L N 0.360 121.608 121.223 0.041 0.000 2.334 105 L HA 0.575 4.915 4.340 0.000 0.000 0.270 105 L C 0.697 177.636 176.870 0.114 0.000 1.018 105 L CA -1.580 53.299 54.840 0.064 0.000 0.811 105 L CB 1.565 43.658 42.059 0.057 0.000 1.271 105 L HN 0.189 nan 8.230 nan 0.000 0.443 106 R N 1.320 121.890 120.500 0.116 0.000 2.316 106 R HA 0.301 4.641 4.340 0.000 0.000 0.314 106 R C -1.445 174.960 176.300 0.175 0.000 1.069 106 R CA 0.247 56.440 56.100 0.155 0.000 0.959 106 R CB 0.353 30.749 30.300 0.159 0.000 0.987 106 R HN 0.605 nan 8.270 nan 0.000 0.446 107 D N 3.418 123.946 120.400 0.214 0.000 2.912 107 D HA 0.232 4.872 4.640 0.000 0.000 0.263 107 D C -2.881 173.591 176.300 0.287 0.000 1.152 107 D CA -1.011 53.131 54.000 0.238 0.000 0.728 107 D CB 1.746 42.650 40.800 0.174 0.000 1.337 107 D HN 0.216 nan 8.370 nan 0.000 0.435 108 P HA 0.426 nan 4.420 nan 0.000 0.274 108 P C -0.803 176.711 177.300 0.357 0.000 1.246 108 P CA -0.515 62.803 63.100 0.363 0.000 0.795 108 P CB 0.552 32.534 31.700 0.471 0.000 1.006 109 R N 0.753 121.479 120.500 0.377 0.000 2.562 109 R HA 0.554 4.894 4.340 0.000 0.000 0.298 109 R C 0.337 176.888 176.300 0.418 0.000 0.961 109 R CA -0.721 55.623 56.100 0.405 0.000 0.881 109 R CB 1.278 31.834 30.300 0.427 0.000 1.159 109 R HN 0.615 nan 8.270 nan 0.000 0.450 110 G N 1.025 110.078 108.800 0.422 0.000 2.467 110 G HA2 0.332 4.292 3.960 0.000 0.000 0.257 110 G HA3 0.332 4.292 3.960 0.000 0.000 0.257 110 G C -0.964 174.000 174.900 0.106 0.000 1.227 110 G CA -0.118 45.127 45.100 0.242 0.000 0.835 110 G HN 0.456 nan 8.290 nan 0.000 0.556 111 F N 2.387 122.210 119.950 -0.212 0.000 2.710 111 F HA 0.566 5.093 4.527 0.000 0.000 0.345 111 F C 0.381 175.783 175.800 -0.663 0.000 1.362 111 F CA -1.000 56.789 58.000 -0.351 0.000 1.175 111 F CB 0.670 39.538 39.000 -0.221 0.000 1.561 111 F HN 0.643 nan 8.300 nan 0.000 0.593 112 A N 3.732 126.028 122.820 -0.874 0.000 2.301 112 A HA 0.740 5.060 4.320 0.000 0.000 0.298 112 A C -1.449 175.340 177.584 -1.324 0.000 1.185 112 A CA -0.278 51.018 52.037 -1.235 0.000 0.830 112 A CB 0.515 18.383 19.000 -1.886 0.000 1.112 112 A HN 0.447 nan 8.150 nan 0.000 0.508 113 L N 1.967 122.607 121.223 -0.973 0.000 2.385 113 L HA 0.536 4.876 4.340 0.000 0.000 0.273 113 L C 0.042 176.647 176.870 -0.443 0.000 0.990 113 L CA -0.244 54.146 54.840 -0.750 0.000 0.821 113 L CB 1.947 43.521 42.059 -0.808 0.000 1.279 113 L HN 0.769 nan 8.230 nan 0.000 0.412 114 K N 3.176 123.372 120.400 -0.340 0.000 2.483 114 K HA 0.541 4.861 4.320 0.000 0.000 0.256 114 K C -1.563 174.652 176.600 -0.642 0.000 0.961 114 K CA -0.379 55.678 56.287 -0.383 0.000 0.873 114 K CB 0.681 32.942 32.500 -0.398 0.000 1.107 114 K HN 0.290 nan 8.250 nan 0.000 0.432 115 F N 3.953 123.610 119.950 -0.488 0.000 2.405 115 F HA 0.262 4.789 4.527 0.000 0.000 0.355 115 F C -0.300 175.258 175.800 -0.403 0.000 1.121 115 F CA -0.607 57.160 58.000 -0.390 0.000 1.112 115 F CB 0.649 39.351 39.000 -0.496 0.000 1.126 115 F HN 0.417 nan 8.300 nan 0.000 0.481 116 Y N 1.801 122.138 120.300 0.061 0.000 2.632 116 Y HA 0.212 4.762 4.550 0.000 0.000 0.336 116 Y C 1.098 177.027 175.900 0.048 0.000 1.237 116 Y CA -0.848 57.269 58.100 0.028 0.000 1.595 116 Y CB -0.447 38.019 38.460 0.010 0.000 1.508 116 Y HN 0.566 nan 8.280 nan 0.000 0.480 117 T N -3.292 111.323 114.554 0.101 0.000 2.847 117 T HA 0.106 4.457 4.350 0.000 0.000 0.279 117 T C 0.884 175.645 174.700 0.102 0.000 0.984 117 T CA -0.807 61.353 62.100 0.099 0.000 0.988 117 T CB 1.038 69.920 68.868 0.023 0.000 1.040 117 T HN 0.399 nan 8.240 nan 0.000 0.528 118 D N 0.227 120.689 120.400 0.104 0.000 2.371 118 D HA 0.024 4.664 4.640 0.000 0.000 0.221 118 D C 0.860 177.193 176.300 0.057 0.000 0.986 118 D CA 0.745 54.790 54.000 0.076 0.000 0.899 118 D CB 0.196 41.038 40.800 0.070 0.000 0.902 118 D HN 0.749 nan 8.370 nan 0.000 0.530 119 E N 0.064 120.298 120.200 0.057 0.000 2.789 119 E HA 0.439 4.789 4.350 0.000 0.000 0.208 119 E C 0.429 177.051 176.600 0.038 0.000 0.988 119 E CA -0.440 55.984 56.400 0.040 0.000 1.092 119 E CB 1.117 30.837 29.700 0.035 0.000 1.066 119 E HN 0.098 nan 8.360 nan 0.000 0.465 120 G N 1.436 110.260 108.800 0.040 0.000 2.459 120 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 120 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 120 G C -1.120 173.790 174.900 0.017 0.000 1.303 120 G CA -1.129 43.990 45.100 0.032 0.000 0.907 120 G HN 0.201 nan 8.290 nan 0.000 0.632 121 N N 0.141 118.833 118.700 -0.014 0.000 2.442 121 N HA 0.387 5.127 4.740 0.000 0.000 0.265 121 N C -0.607 174.868 175.510 -0.057 0.000 1.138 121 N CA -0.184 52.807 53.050 -0.099 0.000 0.956 121 N CB 1.010 39.386 38.487 -0.185 0.000 1.067 121 N HN 0.546 nan 8.380 nan 0.000 0.474 122 Y N 2.730 122.901 120.300 -0.214 0.000 2.335 122 Y HA 0.210 4.760 4.550 0.000 0.000 0.339 122 Y C -0.941 174.878 175.900 -0.136 0.000 0.987 122 Y CA -0.982 56.992 58.100 -0.210 0.000 1.140 122 Y CB 0.754 38.984 38.460 -0.383 0.000 1.173 122 Y HN 0.449 nan 8.280 nan 0.000 0.486 123 D N 6.773 126.778 120.400 -0.659 0.000 2.217 123 D HA 0.228 4.868 4.640 0.000 0.000 0.243 123 D C -1.203 174.545 176.300 -0.920 0.000 1.054 123 D CA -0.245 53.397 54.000 -0.597 0.000 0.838 123 D CB 2.395 43.016 40.800 -0.299 0.000 1.162 123 D HN 0.455 nan 8.370 nan 0.000 0.472 124 L N 3.508 124.300 121.223 -0.719 0.000 2.324 124 L HA 0.307 4.647 4.340 0.000 0.000 0.274 124 L C -1.153 175.416 176.870 -0.502 0.000 1.012 124 L CA -0.654 53.794 54.840 -0.654 0.000 0.859 124 L CB 1.006 42.789 42.059 -0.460 0.000 1.224 124 L HN 0.061 nan 8.230 nan 0.000 0.429 125 V N 5.764 125.413 119.914 -0.441 0.000 2.247 125 V HA 0.534 4.654 4.120 0.000 0.000 0.262 125 V C 0.962 176.907 176.094 -0.249 0.000 1.096 125 V CA -0.271 61.779 62.300 -0.417 0.000 0.895 125 V CB 0.453 32.012 31.823 -0.439 0.000 1.141 125 V HN 0.829 nan 8.190 nan 0.000 0.478 126 G N 3.067 111.746 108.800 -0.202 0.000 2.887 126 G HA2 0.605 4.565 3.960 0.000 0.000 0.277 126 G HA3 0.605 4.565 3.960 0.000 0.000 0.277 126 G C -0.755 174.159 174.900 0.023 0.000 1.346 126 G CA -0.609 44.454 45.100 -0.061 0.000 1.058 126 G HN 0.473 nan 8.290 nan 0.000 0.535 127 N N -0.781 117.990 118.700 0.119 0.000 2.577 127 N HA 0.212 4.953 4.740 0.000 0.000 0.285 127 N C 0.180 175.872 175.510 0.303 0.000 1.309 127 N CA -0.717 52.476 53.050 0.238 0.000 0.798 127 N CB 1.484 40.134 38.487 0.272 0.000 1.463 127 N HN 0.531 nan 8.380 nan 0.000 0.518 128 N N -1.056 117.861 118.700 0.362 0.000 2.362 128 N HA -0.015 4.725 4.740 0.000 0.000 0.204 128 N C -0.432 175.377 175.510 0.498 0.000 1.166 128 N CA 0.067 53.370 53.050 0.423 0.000 0.831 128 N CB 0.003 38.721 38.487 0.384 0.000 1.008 128 N HN 0.386 nan 8.380 nan 0.000 0.472 129 T N -0.026 114.718 114.554 0.316 0.000 2.912 129 T HA 0.368 4.718 4.350 0.000 0.000 0.299 129 T C -2.437 171.951 174.700 -0.519 0.000 1.052 129 T CA -1.742 60.273 62.100 -0.141 0.000 0.996 129 T CB 2.268 71.078 68.868 -0.097 0.000 1.070 129 T HN -0.166 nan 8.240 nan 0.000 0.465 130 P HA 0.179 nan 4.420 nan 0.000 0.236 130 P C 0.518 177.573 177.300 -0.408 0.000 1.177 130 P CA 0.323 62.890 63.100 -0.888 0.000 0.773 130 P CB -0.069 31.039 31.700 -0.986 0.000 0.878 131 I N -6.163 114.185 120.570 -0.370 0.000 3.445 131 I HA 0.701 4.871 4.170 0.000 0.000 0.303 131 I C -0.927 175.120 176.117 -0.116 0.000 1.129 131 I CA -1.532 59.611 61.300 -0.260 0.000 0.989 131 I CB 1.544 39.305 38.000 -0.398 0.000 1.314 131 I HN -0.318 nan 8.210 nan 0.000 0.488 132 F N -0.451 119.323 119.950 -0.293 0.000 2.675 132 F HA 0.545 5.073 4.527 0.000 0.000 0.324 132 F C -0.176 175.445 175.800 -0.298 0.000 1.106 132 F CA -1.091 56.763 58.000 -0.243 0.000 0.970 132 F CB 1.770 40.760 39.000 -0.018 0.000 1.385 132 F HN 0.404 nan 8.300 nan 0.000 0.489 133 F N 1.948 121.373 119.950 -0.874 0.000 2.367 133 F HA 0.144 4.671 4.527 0.000 0.000 0.298 133 F C 0.754 176.356 175.800 -0.330 0.000 1.094 133 F CA 0.796 58.392 58.000 -0.673 0.000 1.409 133 F CB -0.280 38.078 39.000 -1.071 0.000 1.064 133 F HN 0.145 nan 8.300 nan 0.000 0.528 134 I N -2.272 118.364 120.570 0.109 0.000 3.108 134 I HA 0.555 4.725 4.170 0.000 0.000 0.312 134 I C 0.184 176.500 176.117 0.333 0.000 1.095 134 I CA -1.175 60.273 61.300 0.247 0.000 1.000 134 I CB 2.384 40.593 38.000 0.349 0.000 1.229 134 I HN -0.169 nan 8.210 nan 0.000 0.454 135 R N -0.287 120.389 120.500 0.294 0.000 2.487 135 R HA 0.372 4.712 4.340 0.000 0.000 0.272 135 R C -0.542 175.984 176.300 0.377 0.000 0.928 135 R CA -0.283 56.005 56.100 0.314 0.000 1.077 135 R CB 0.372 30.826 30.300 0.258 0.000 1.265 135 R HN 0.591 nan 8.270 nan 0.000 0.537 136 D N 0.173 120.771 120.400 0.330 0.000 2.629 136 D HA 0.316 4.956 4.640 0.000 0.000 0.250 136 D C 0.477 176.934 176.300 0.261 0.000 1.126 136 D CA -0.369 53.789 54.000 0.264 0.000 0.852 136 D CB 2.035 42.962 40.800 0.210 0.000 1.335 136 D HN 0.029 nan 8.370 nan 0.000 0.518 137 A N 4.151 127.096 122.820 0.209 0.000 2.032 137 A HA -0.175 4.146 4.320 0.000 0.000 0.221 137 A C 2.107 179.832 177.584 0.234 0.000 1.165 137 A CA 0.879 53.040 52.037 0.207 0.000 0.645 137 A CB -0.483 18.596 19.000 0.132 0.000 0.807 137 A HN 0.759 nan 8.150 nan 0.000 0.453 138 I N -1.290 119.393 120.570 0.189 0.000 2.700 138 I HA -0.183 3.987 4.170 0.000 0.000 0.261 138 I C 1.374 177.607 176.117 0.192 0.000 1.219 138 I CA 1.201 62.600 61.300 0.164 0.000 1.463 138 I CB 0.037 38.108 38.000 0.118 0.000 1.092 138 I HN 0.141 nan 8.210 nan 0.000 0.452 139 K N -0.355 120.201 120.400 0.261 0.000 2.374 139 K HA 0.008 4.328 4.320 0.000 0.000 0.196 139 K C 1.566 178.358 176.600 0.318 0.000 1.023 139 K CA 0.153 56.618 56.287 0.296 0.000 1.103 139 K CB -0.012 32.712 32.500 0.374 0.000 0.848 139 K HN 0.217 nan 8.250 nan 0.000 0.528 140 F N 3.191 123.258 119.950 0.194 0.000 2.069 140 F HA -0.122 4.405 4.527 0.000 0.000 0.298 140 F C -0.990 174.829 175.800 0.032 0.000 1.113 140 F CA 1.125 59.251 58.000 0.210 0.000 1.214 140 F CB -0.997 38.120 39.000 0.194 0.000 0.978 140 F HN 0.008 nan 8.300 nan 0.000 0.474 141 P HA -0.148 nan 4.420 nan 0.000 0.218 141 P C 1.214 178.137 177.300 -0.628 0.000 1.148 141 P CA 1.944 64.804 63.100 -0.399 0.000 0.822 141 P CB -0.074 31.456 31.700 -0.284 0.000 0.784 142 D N -1.424 118.768 120.400 -0.346 0.000 2.097 142 D HA -0.147 4.493 4.640 0.000 0.000 0.197 142 D C 1.852 177.733 176.300 -0.699 0.000 0.984 142 D CA 0.967 54.760 54.000 -0.345 0.000 0.826 142 D CB -0.773 40.002 40.800 -0.042 0.000 0.973 142 D HN 0.196 nan 8.370 nan 0.000 0.460 143 F N 1.750 121.139 119.950 -0.935 0.000 2.069 143 F HA -0.228 4.299 4.527 0.000 0.000 0.298 143 F C 2.219 177.513 175.800 -0.844 0.000 1.113 143 F CA 1.077 58.354 58.000 -1.206 0.000 1.214 143 F CB 0.044 38.697 39.000 -0.579 0.000 0.978 143 F HN -0.193 nan 8.300 nan 0.000 0.474 144 I N 0.574 120.540 120.570 -1.006 0.000 2.226 144 I HA -0.314 3.856 4.170 0.000 0.000 0.245 144 I C 2.378 178.156 176.117 -0.566 0.000 1.100 144 I CA 1.718 62.458 61.300 -0.933 0.000 1.374 144 I CB -1.911 35.613 38.000 -0.794 0.000 1.057 144 I HN 0.368 nan 8.210 nan 0.000 0.413 145 H N 0.513 119.266 119.070 -0.528 0.000 2.353 145 H HA -0.138 4.418 4.556 0.000 0.000 0.300 145 H C 2.477 177.554 175.328 -0.419 0.000 1.090 145 H CA 1.574 57.393 56.048 -0.382 0.000 1.327 145 H CB 0.220 29.819 29.762 -0.272 0.000 1.383 145 H HN 0.391 nan 8.280 nan 0.000 0.508 146 S N 0.442 115.897 115.700 -0.409 0.000 2.423 146 S HA -0.132 4.339 4.470 0.000 0.000 0.231 146 S C 1.877 176.162 174.600 -0.524 0.000 1.014 146 S CA 0.749 58.689 58.200 -0.433 0.000 0.965 146 S CB 0.059 62.956 63.200 -0.505 0.000 0.785 146 S HN 0.353 nan 8.310 nan 0.000 0.495 147 Q N 0.981 120.365 119.800 -0.693 0.000 2.331 147 Q HA 0.261 4.601 4.340 0.000 0.000 0.203 147 Q C 0.866 176.599 176.000 -0.445 0.000 0.944 147 Q CA 0.733 56.129 55.803 -0.678 0.000 0.892 147 Q CB 0.061 28.232 28.738 -0.946 0.000 0.983 147 Q HN 0.657 nan 8.270 nan 0.000 0.482 148 K N 0.167 120.343 120.400 -0.374 0.000 2.727 148 K HA 0.339 4.659 4.320 0.000 0.000 0.299 148 K C 0.175 176.627 176.600 -0.246 0.000 0.996 148 K CA -0.704 55.417 56.287 -0.277 0.000 1.212 148 K CB 0.523 32.883 32.500 -0.234 0.000 1.529 148 K HN -0.129 nan 8.250 nan 0.000 0.646 149 R N 1.282 121.639 120.500 -0.239 0.000 2.490 149 R HA 0.084 4.424 4.340 0.000 0.000 0.278 149 R C -0.152 176.043 176.300 -0.176 0.000 1.069 149 R CA -0.343 55.612 56.100 -0.241 0.000 1.080 149 R CB 0.294 30.360 30.300 -0.391 0.000 1.030 149 R HN 0.451 nan 8.270 nan 0.000 0.491 150 N N 2.929 121.549 118.700 -0.133 0.000 2.447 150 N HA -0.014 4.727 4.740 0.000 0.000 0.263 150 N C -1.469 174.007 175.510 -0.058 0.000 1.226 150 N CA -1.147 51.851 53.050 -0.087 0.000 0.906 150 N CB 0.781 39.235 38.487 -0.055 0.000 1.060 150 N HN 0.332 nan 8.380 nan 0.000 0.468 151 P HA -0.166 nan 4.420 nan 0.000 0.225 151 P C 0.759 178.047 177.300 -0.020 0.000 1.148 151 P CA 1.198 64.264 63.100 -0.057 0.000 0.779 151 P CB 0.290 31.931 31.700 -0.098 0.000 0.780 152 R N 0.228 120.719 120.500 -0.015 0.000 2.087 152 R HA 0.003 4.343 4.340 0.000 0.000 0.216 152 R C 2.264 178.572 176.300 0.013 0.000 1.114 152 R CA 1.772 57.869 56.100 -0.006 0.000 1.002 152 R CB -0.426 29.868 30.300 -0.010 0.000 0.903 152 R HN 0.171 nan 8.270 nan 0.000 0.445 153 T N -3.683 110.884 114.554 0.022 0.000 3.037 153 T HA 0.038 4.389 4.350 0.000 0.000 0.251 153 T C 0.386 175.153 174.700 0.111 0.000 1.079 153 T CA 0.748 62.872 62.100 0.041 0.000 1.067 153 T CB 0.043 68.922 68.868 0.019 0.000 0.948 153 T HN 0.565 nan 8.240 nan 0.000 0.496 154 H N -0.135 118.908 119.070 -0.046 0.000 3.237 154 H HA -0.107 4.449 4.556 0.000 0.000 0.231 154 H C -0.609 174.692 175.328 -0.045 0.000 1.148 154 H CA 0.595 56.614 56.048 -0.049 0.000 1.155 154 H CB -2.219 27.520 29.762 -0.039 0.000 1.210 154 H HN 0.530 nan 8.280 nan 0.000 0.317 155 L N 0.635 121.823 121.223 -0.059 0.000 2.375 155 L HA 0.355 4.695 4.340 0.000 0.000 0.268 155 L C 0.986 177.787 176.870 -0.115 0.000 1.058 155 L CA -0.975 53.816 54.840 -0.082 0.000 0.803 155 L CB 0.988 43.029 42.059 -0.030 0.000 1.212 155 L HN -0.014 nan 8.230 nan 0.000 0.451 156 K N 0.927 121.261 120.400 -0.110 0.000 2.319 156 K HA 0.146 4.466 4.320 0.000 0.000 0.265 156 K C -0.195 176.356 176.600 -0.081 0.000 1.000 156 K CA 0.019 56.236 56.287 -0.116 0.000 0.943 156 K CB 1.230 33.670 32.500 -0.099 0.000 0.950 156 K HN 0.490 nan 8.250 nan 0.000 0.485 157 S N 3.149 118.791 115.700 -0.096 0.000 2.653 157 S HA 0.264 4.734 4.470 0.000 0.000 0.272 157 S C -1.715 172.859 174.600 -0.043 0.000 1.221 157 S CA -1.647 56.518 58.200 -0.058 0.000 1.149 157 S CB 0.803 63.964 63.200 -0.065 0.000 1.029 157 S HN 0.300 nan 8.310 nan 0.000 0.481 158 P HA -0.098 nan 4.420 nan 0.000 0.220 158 P C 1.208 178.629 177.300 0.202 0.000 1.148 158 P CA 0.772 63.955 63.100 0.139 0.000 0.803 158 P CB 0.269 32.110 31.700 0.235 0.000 0.782 159 E N 0.140 120.416 120.200 0.127 0.000 2.058 159 E HA -0.169 4.181 4.350 0.000 0.000 0.194 159 E C 2.089 178.748 176.600 0.098 0.000 0.997 159 E CA 1.593 58.070 56.400 0.129 0.000 0.801 159 E CB -0.421 29.325 29.700 0.076 0.000 0.746 159 E HN 0.173 nan 8.360 nan 0.000 0.450 160 A N 0.756 123.582 122.820 0.010 0.000 1.898 160 A HA -0.113 4.207 4.320 0.000 0.000 0.216 160 A C 2.541 180.046 177.584 -0.131 0.000 1.181 160 A CA 1.122 53.134 52.037 -0.041 0.000 0.620 160 A CB -0.643 18.297 19.000 -0.100 0.000 0.819 160 A HN 0.122 nan 8.150 nan 0.000 0.442 161 V N -1.911 117.836 119.914 -0.277 0.000 2.255 161 V HA -0.316 3.804 4.120 0.000 0.000 0.247 161 V C 2.285 177.974 176.094 -0.675 0.000 1.051 161 V CA 2.163 64.056 62.300 -0.678 0.000 1.018 161 V CB -0.966 30.365 31.823 -0.820 0.000 0.641 161 V HN 0.823 nan 8.190 nan 0.000 0.445 162 W N -0.280 120.974 121.300 -0.076 0.000 2.518 162 W HA -0.027 4.633 4.660 0.000 0.000 0.273 162 W C 2.293 178.878 176.519 0.110 0.000 1.247 162 W CA 0.877 58.291 57.345 0.116 0.000 1.288 162 W CB -0.359 29.192 29.460 0.152 0.000 1.107 162 W HN 0.286 nan 8.180 nan 0.000 0.586 163 D N 0.099 120.654 120.400 0.259 0.000 2.104 163 D HA -0.269 4.372 4.640 0.000 0.000 0.194 163 D C 1.861 178.327 176.300 0.276 0.000 0.994 163 D CA 1.366 55.510 54.000 0.240 0.000 0.830 163 D CB -0.526 40.399 40.800 0.207 0.000 0.959 163 D HN 0.089 nan 8.370 nan 0.000 0.452 164 F N -0.245 119.744 119.950 0.065 0.000 2.134 164 F HA -0.114 4.413 4.527 0.000 0.000 0.299 164 F C 1.862 177.763 175.800 0.167 0.000 1.097 164 F CA 1.366 59.404 58.000 0.064 0.000 1.264 164 F CB -0.317 38.622 39.000 -0.101 0.000 1.001 164 F HN 0.049 nan 8.300 nan 0.000 0.479 165 W N 0.775 122.096 121.300 0.035 0.000 2.402 165 W HA -0.093 4.567 4.660 0.000 0.000 0.286 165 W C 3.008 179.453 176.519 -0.123 0.000 1.221 165 W CA 1.571 58.859 57.345 -0.095 0.000 1.257 165 W CB -1.702 27.718 29.460 -0.068 0.000 1.120 165 W HN 0.255 nan 8.180 nan 0.000 0.551 166 S N -1.249 114.558 115.700 0.178 0.000 2.442 166 S HA -0.166 4.305 4.470 0.000 0.000 0.236 166 S C 1.355 175.830 174.600 -0.209 0.000 1.007 166 S CA 1.193 59.377 58.200 -0.027 0.000 0.965 166 S CB -0.719 62.443 63.200 -0.062 0.000 0.773 166 S HN 0.299 nan 8.310 nan 0.000 0.504 167 H N 0.506 119.530 119.070 -0.077 0.000 2.586 167 H HA 0.421 4.977 4.556 0.000 0.000 0.273 167 H C -0.197 174.992 175.328 -0.232 0.000 0.997 167 H CA 0.093 56.064 56.048 -0.129 0.000 1.177 167 H CB 0.514 30.204 29.762 -0.120 0.000 1.471 167 H HN 0.371 nan 8.280 nan 0.000 0.538 168 S N 2.425 118.003 115.700 -0.203 0.000 2.112 168 S HA 0.128 4.599 4.470 0.000 0.000 0.151 168 S C -1.737 172.686 174.600 -0.295 0.000 1.723 168 S CA -0.844 57.183 58.200 -0.290 0.000 1.263 168 S CB 1.640 64.552 63.200 -0.480 0.000 1.194 168 S HN 0.219 nan 8.310 nan 0.000 0.419 169 P HA -0.209 nan 4.420 nan 0.000 0.220 169 P C 1.319 178.197 177.300 -0.703 0.000 1.144 169 P CA 1.154 63.962 63.100 -0.487 0.000 0.800 169 P CB 0.175 31.627 31.700 -0.412 0.000 0.772 170 E N 0.999 120.721 120.200 -0.796 0.000 2.409 170 E HA -0.106 4.245 4.350 0.000 0.000 0.198 170 E C 1.507 177.952 176.600 -0.258 0.000 1.024 170 E CA 1.315 57.420 56.400 -0.492 0.000 0.861 170 E CB -0.876 28.674 29.700 -0.249 0.000 0.788 170 E HN 0.371 nan 8.360 nan 0.000 0.521 171 S N 0.435 115.972 115.700 -0.272 0.000 2.527 171 S HA 0.068 4.538 4.470 0.000 0.000 0.222 171 S C 2.084 176.493 174.600 -0.319 0.000 0.985 171 S CA -0.089 57.953 58.200 -0.263 0.000 0.921 171 S CB -0.523 62.523 63.200 -0.257 0.000 0.772 171 S HN 0.189 nan 8.310 nan 0.000 0.529 172 L N 1.049 122.110 121.223 -0.271 0.000 2.013 172 L HA -0.219 4.121 4.340 0.000 0.000 0.212 172 L C 2.853 179.716 176.870 -0.010 0.000 1.073 172 L CA 2.240 56.978 54.840 -0.169 0.000 0.753 172 L CB -0.891 41.069 42.059 -0.164 0.000 0.890 172 L HN 0.521 nan 8.230 nan 0.000 0.432 173 H N -0.782 118.201 119.070 -0.144 0.000 2.290 173 H HA -0.255 4.301 4.556 0.000 0.000 0.298 173 H C 2.411 177.639 175.328 -0.165 0.000 1.087 173 H CA 1.613 57.601 56.048 -0.101 0.000 1.291 173 H CB 0.320 30.011 29.762 -0.118 0.000 1.369 173 H HN 0.216 nan 8.280 nan 0.000 0.492 174 Q N 0.576 120.197 119.800 -0.298 0.000 2.172 174 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 174 Q C 2.297 178.029 176.000 -0.447 0.000 0.964 174 Q CA 1.313 56.772 55.803 -0.574 0.000 0.855 174 Q CB -0.287 27.803 28.738 -1.080 0.000 0.918 174 Q HN 0.352 nan 8.270 nan 0.000 0.444 175 V N 0.184 119.892 119.914 -0.344 0.000 2.407 175 V HA -0.264 3.856 4.120 0.000 0.000 0.248 175 V C 2.068 178.187 176.094 0.042 0.000 1.055 175 V CA 2.180 64.334 62.300 -0.242 0.000 1.049 175 V CB -0.849 30.725 31.823 -0.416 0.000 0.662 175 V HN 0.464 nan 8.190 nan 0.000 0.455 176 T N 0.102 114.738 114.554 0.136 0.000 2.788 176 T HA -0.085 4.265 4.350 0.000 0.000 0.268 176 T C 1.802 176.584 174.700 0.137 0.000 1.044 176 T CA 1.554 63.806 62.100 0.253 0.000 1.139 176 T CB -0.205 68.872 68.868 0.348 0.000 0.867 176 T HN 0.353 nan 8.240 nan 0.000 0.454 177 I N 0.633 121.228 120.570 0.043 0.000 2.252 177 I HA -0.079 4.091 4.170 0.000 0.000 0.245 177 I C 2.400 178.547 176.117 0.050 0.000 1.102 177 I CA 0.886 62.192 61.300 0.011 0.000 1.385 177 I CB -0.331 37.608 38.000 -0.102 0.000 1.064 177 I HN 0.208 nan 8.210 nan 0.000 0.414 178 L N 0.387 121.640 121.223 0.050 0.000 2.046 178 L HA -0.217 4.123 4.340 0.000 0.000 0.208 178 L C 2.391 179.368 176.870 0.179 0.000 1.077 178 L CA 1.595 56.526 54.840 0.151 0.000 0.747 178 L CB -0.099 42.110 42.059 0.249 0.000 0.896 178 L HN 0.288 nan 8.230 nan 0.000 0.432 179 M N -0.487 119.221 119.600 0.180 0.000 2.595 179 M HA 0.026 4.506 4.480 0.000 0.000 0.248 179 M C 1.421 177.802 176.300 0.135 0.000 1.119 179 M CA 0.243 55.658 55.300 0.191 0.000 1.079 179 M CB -1.026 31.719 32.600 0.242 0.000 1.472 179 M HN 0.309 nan 8.290 nan 0.000 0.501 180 S N 0.061 115.827 115.700 0.110 0.000 2.640 180 S HA 0.114 4.584 4.470 0.000 0.000 0.262 180 S C 0.899 175.545 174.600 0.077 0.000 1.232 180 S CA -0.428 57.816 58.200 0.074 0.000 0.988 180 S CB 0.967 64.204 63.200 0.061 0.000 1.034 180 S HN 0.184 nan 8.310 nan 0.000 0.569 181 D N 0.545 120.979 120.400 0.058 0.000 2.144 181 D HA -0.052 4.589 4.640 0.000 0.000 0.199 181 D C 1.949 178.298 176.300 0.081 0.000 0.984 181 D CA 1.092 55.128 54.000 0.060 0.000 0.834 181 D CB -0.342 40.482 40.800 0.040 0.000 0.955 181 D HN 0.531 nan 8.370 nan 0.000 0.465 182 R N 0.426 120.979 120.500 0.088 0.000 2.377 182 R HA 0.002 4.342 4.340 0.000 0.000 0.207 182 R C 2.073 178.455 176.300 0.137 0.000 1.075 182 R CA 0.633 56.799 56.100 0.110 0.000 1.035 182 R CB -0.364 30.005 30.300 0.115 0.000 0.857 182 R HN 0.119 nan 8.270 nan 0.000 0.475 183 G N 1.011 109.892 108.800 0.135 0.000 2.471 183 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 183 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 183 G C 0.737 175.742 174.900 0.176 0.000 1.125 183 G CA 0.373 45.571 45.100 0.164 0.000 0.775 183 G HN 0.192 nan 8.290 nan 0.000 0.548 184 I N 1.079 121.744 120.570 0.158 0.000 2.542 184 I HA 0.241 4.411 4.170 0.000 0.000 0.278 184 I C -2.707 173.514 176.117 0.173 0.000 1.069 184 I CA -1.992 59.413 61.300 0.175 0.000 1.100 184 I CB 2.729 40.810 38.000 0.135 0.000 1.204 184 I HN -0.167 nan 8.210 nan 0.000 0.470 185 P HA 0.065 nan 4.420 nan 0.000 0.272 185 P C 0.619 178.017 177.300 0.164 0.000 1.230 185 P CA -0.427 62.750 63.100 0.129 0.000 0.788 185 P CB 1.085 32.829 31.700 0.074 0.000 0.949 186 L N 1.438 122.740 121.223 0.131 0.000 2.109 186 L HA 0.034 4.374 4.340 0.000 0.000 0.207 186 L C 0.559 177.571 176.870 0.237 0.000 1.086 186 L CA 1.981 56.943 54.840 0.204 0.000 0.760 186 L CB -0.461 41.614 42.059 0.027 0.000 0.910 186 L HN 0.585 nan 8.230 nan 0.000 0.437 187 S N -3.787 111.891 115.700 -0.037 0.000 2.615 187 S HA 0.249 4.719 4.470 0.000 0.000 0.268 187 S C 0.422 174.780 174.600 -0.403 0.000 1.146 187 S CA -0.525 57.432 58.200 -0.404 0.000 0.818 187 S CB -0.598 62.566 63.200 -0.061 0.000 1.111 187 S HN 0.084 nan 8.310 nan 0.000 0.465 188 F N 0.880 120.583 119.950 -0.410 0.000 2.333 188 F HA 0.032 4.559 4.527 0.000 0.000 0.300 188 F C 2.509 178.124 175.800 -0.309 0.000 1.083 188 F CA 0.668 58.376 58.000 -0.486 0.000 1.395 188 F CB -0.107 38.423 39.000 -0.783 0.000 1.056 188 F HN 0.426 nan 8.300 nan 0.000 0.529 189 R N -0.864 119.571 120.500 -0.109 0.000 2.276 189 R HA -0.019 4.322 4.340 0.000 0.000 0.203 189 R C 0.392 176.398 176.300 -0.488 0.000 1.017 189 R CA 0.617 56.550 56.100 -0.279 0.000 1.010 189 R CB -0.202 29.823 30.300 -0.457 0.000 0.900 189 R HN 0.316 nan 8.270 nan 0.000 0.469 190 H N 0.273 119.331 119.070 -0.020 0.000 2.490 190 H HA 0.245 4.801 4.556 0.000 0.000 0.285 190 H C 0.010 175.340 175.328 0.003 0.000 1.127 190 H CA 0.001 56.029 56.048 -0.034 0.000 0.993 190 H CB 0.024 29.760 29.762 -0.044 0.000 1.653 190 H HN 0.181 nan 8.280 nan 0.000 0.557 191 M N -1.573 118.136 119.600 0.182 0.000 2.631 191 M HA 0.472 4.952 4.480 0.000 0.000 0.288 191 M C -1.078 175.425 176.300 0.337 0.000 1.260 191 M CA -1.065 54.342 55.300 0.179 0.000 0.842 191 M CB 2.697 35.450 32.600 0.255 0.000 1.743 191 M HN -0.176 nan 8.290 nan 0.000 0.461 192 H N -0.152 119.099 119.070 0.301 0.000 2.500 192 H HA 0.804 5.361 4.556 0.000 0.000 0.351 192 H C -0.301 174.853 175.328 -0.290 0.000 1.281 192 H CA -0.322 55.776 56.048 0.083 0.000 1.368 192 H CB 1.597 31.274 29.762 -0.142 0.000 1.616 192 H HN 0.937 nan 8.280 nan 0.000 0.591 193 G N -0.017 108.303 108.800 -0.799 0.000 2.591 193 G HA2 0.545 4.505 3.960 0.000 0.000 0.306 193 G HA3 0.545 4.505 3.960 0.000 0.000 0.306 193 G C -1.652 172.685 174.900 -0.940 0.000 1.334 193 G CA -0.418 43.775 45.100 -1.512 0.000 0.981 193 G HN 0.280 nan 8.290 nan 0.000 0.491 194 F N -0.169 119.633 119.950 -0.246 0.000 2.613 194 F HA 0.560 5.088 4.527 0.000 0.000 0.310 194 F C 1.145 176.937 175.800 -0.012 0.000 1.085 194 F CA -0.514 57.439 58.000 -0.078 0.000 0.945 194 F CB 2.382 41.299 39.000 -0.138 0.000 1.298 194 F HN 0.577 nan 8.300 nan 0.000 0.455 195 G N -0.272 108.710 108.800 0.303 0.000 2.623 195 G HA2 0.213 4.173 3.960 0.000 0.000 0.214 195 G HA3 0.213 4.173 3.960 0.000 0.000 0.214 195 G C 0.852 175.905 174.900 0.255 0.000 1.138 195 G CA 0.816 46.115 45.100 0.332 0.000 0.794 195 G HN 0.695 nan 8.290 nan 0.000 0.535 196 S N -0.771 115.007 115.700 0.131 0.000 1.694 196 S HA -0.241 4.229 4.470 0.000 0.000 0.236 196 S C 0.874 175.410 174.600 -0.107 0.000 0.821 196 S CA 1.415 59.560 58.200 -0.090 0.000 1.530 196 S CB -1.257 61.787 63.200 -0.260 0.000 1.703 196 S HN 0.668 nan 8.310 nan 0.000 0.517 197 H N 2.077 121.156 119.070 0.014 0.000 2.679 197 H HA 0.325 4.881 4.556 0.000 0.000 0.369 197 H C 0.444 175.651 175.328 -0.201 0.000 1.178 197 H CA 0.866 56.792 56.048 -0.203 0.000 1.419 197 H CB 0.039 29.457 29.762 -0.573 0.000 1.458 197 H HN 0.371 nan 8.280 nan 0.000 0.605 198 T N 3.324 117.857 114.554 -0.034 0.000 2.780 198 T HA 0.284 4.635 4.350 0.000 0.000 0.294 198 T C 0.133 174.782 174.700 -0.084 0.000 0.949 198 T CA -0.124 62.008 62.100 0.054 0.000 1.074 198 T CB -0.065 68.909 68.868 0.177 0.000 0.910 198 T HN 0.212 nan 8.240 nan 0.000 0.501 199 F N 1.259 121.329 119.950 0.199 0.000 2.585 199 F HA 0.574 5.101 4.527 0.000 0.000 0.350 199 F C 0.781 176.598 175.800 0.029 0.000 1.074 199 F CA -1.160 56.953 58.000 0.187 0.000 1.032 199 F CB 1.357 40.580 39.000 0.372 0.000 1.330 199 F HN 0.160 nan 8.300 nan 0.000 0.495 200 K N 0.542 121.056 120.400 0.190 0.000 2.270 200 K HA 0.306 4.626 4.320 0.000 0.000 0.255 200 K C -1.841 174.884 176.600 0.209 0.000 0.936 200 K CA -0.653 55.586 56.287 -0.081 0.000 0.809 200 K CB 1.410 33.724 32.500 -0.310 0.000 1.131 200 K HN 0.409 nan 8.250 nan 0.000 0.427 201 W N 2.353 123.588 121.300 -0.108 0.000 2.632 201 W HA 0.442 5.102 4.660 -0.000 0.000 0.328 201 W C -0.916 175.623 176.519 0.034 0.000 1.044 201 W CA -0.737 56.594 57.345 -0.023 0.000 1.225 201 W CB 1.716 31.182 29.460 0.009 0.000 1.396 201 W HN 0.069 nan 8.180 nan 0.000 0.499 202 V N 4.482 124.498 119.914 0.171 0.000 2.577 202 V HA 0.288 4.408 4.120 0.000 0.000 0.303 202 V C -0.009 176.131 176.094 0.076 0.000 1.042 202 V CA -1.059 61.310 62.300 0.114 0.000 0.872 202 V CB 1.399 33.222 31.823 -0.001 0.000 0.998 202 V HN 0.570 nan 8.190 nan 0.000 0.423 203 N N 3.919 122.706 118.700 0.144 0.000 2.418 203 N HA 0.509 5.249 4.740 0.000 0.000 0.283 203 N C 1.158 176.679 175.510 0.018 0.000 1.267 203 N CA -0.090 52.994 53.050 0.057 0.000 0.975 203 N CB 0.824 39.370 38.487 0.097 0.000 1.167 203 N HN 0.575 nan 8.380 nan 0.000 0.581 204 A N -0.885 121.928 122.820 -0.011 0.000 2.024 204 A HA 0.019 4.339 4.320 0.000 0.000 0.220 204 A C 1.957 179.543 177.584 0.003 0.000 1.164 204 A CA 1.834 53.863 52.037 -0.014 0.000 0.643 204 A CB -1.433 17.551 19.000 -0.027 0.000 0.806 204 A HN 0.847 nan 8.150 nan 0.000 0.451 205 A N -2.059 120.773 122.820 0.020 0.000 2.208 205 A HA 0.410 4.731 4.320 0.000 0.000 0.209 205 A C 1.794 179.395 177.584 0.028 0.000 1.161 205 A CA 1.210 53.262 52.037 0.025 0.000 0.782 205 A CB -0.762 18.259 19.000 0.034 0.000 0.816 205 A HN 1.856 nan 8.150 nan 0.000 0.477 206 G N -0.696 108.123 108.800 0.031 0.000 2.157 206 G HA2 -0.218 3.742 3.960 0.000 0.000 0.239 206 G HA3 -0.218 3.742 3.960 0.000 0.000 0.239 206 G C -0.145 174.765 174.900 0.017 0.000 0.982 206 G CA 0.231 45.342 45.100 0.020 0.000 0.650 206 G HN 0.595 nan 8.290 nan 0.000 0.527 207 E N -0.116 120.114 120.200 0.050 0.000 2.338 207 E HA 0.459 4.809 4.350 0.000 0.000 0.272 207 E C 0.250 176.797 176.600 -0.088 0.000 1.029 207 E CA -0.282 56.112 56.400 -0.011 0.000 0.872 207 E CB 1.679 31.427 29.700 0.079 0.000 1.015 207 E HN 0.143 nan 8.360 nan 0.000 0.417 208 V N 4.290 124.009 119.914 -0.325 0.000 2.547 208 V HA 0.447 4.567 4.120 0.000 0.000 0.299 208 V C -0.724 174.967 176.094 -0.671 0.000 1.040 208 V CA -0.542 61.540 62.300 -0.363 0.000 0.913 208 V CB 0.594 32.181 31.823 -0.395 0.000 0.992 208 V HN 0.485 nan 8.190 nan 0.000 0.449 209 F N 2.989 122.880 119.950 -0.098 0.000 2.578 209 F HA 0.628 5.155 4.527 0.001 0.000 0.311 209 F C -0.590 175.045 175.800 -0.276 0.000 1.094 209 F CA -0.720 57.245 58.000 -0.058 0.000 0.923 209 F CB 1.679 40.718 39.000 0.064 0.000 1.230 209 F HN 0.248 nan 8.300 nan 0.000 0.450 210 F N 2.663 122.650 119.950 0.062 0.000 2.410 210 F HA 0.675 5.202 4.527 0.000 0.000 0.349 210 F C 0.166 175.855 175.800 -0.185 0.000 1.117 210 F CA -0.894 57.081 58.000 -0.041 0.000 1.104 210 F CB 1.517 40.501 39.000 -0.027 0.000 1.122 210 F HN 0.299 nan 8.300 nan 0.000 0.483 211 V N 0.429 120.250 119.914 -0.155 0.000 3.074 211 V HA 0.697 4.817 4.120 0.000 0.000 0.314 211 V C -1.084 174.872 176.094 -0.230 0.000 1.117 211 V CA -1.077 60.968 62.300 -0.425 0.000 1.014 211 V CB 2.370 33.495 31.823 -1.162 0.000 1.057 211 V HN 0.630 nan 8.190 nan 0.000 0.438 212 K N 1.988 122.241 120.400 -0.246 0.000 2.426 212 K HA 0.514 4.834 4.320 0.000 0.000 0.254 212 K C -1.897 174.675 176.600 -0.046 0.000 0.936 212 K CA -0.367 55.912 56.287 -0.013 0.000 0.801 212 K CB 2.286 34.845 32.500 0.098 0.000 1.139 212 K HN 0.793 nan 8.250 nan 0.000 0.424 213 Y N 1.754 122.078 120.300 0.039 0.000 2.308 213 Y HA 0.212 4.762 4.550 0.000 0.000 0.329 213 Y C 0.600 176.408 175.900 -0.153 0.000 1.111 213 Y CA -0.046 58.040 58.100 -0.022 0.000 1.179 213 Y CB 0.961 39.459 38.460 0.063 0.000 1.201 213 Y HN 0.350 nan 8.280 nan 0.000 0.483 214 H N 4.472 123.500 119.070 -0.070 0.000 2.906 214 H HA 0.252 4.808 4.556 0.000 0.000 0.324 214 H C -1.559 173.553 175.328 -0.360 0.000 0.973 214 H CA -0.760 55.177 56.048 -0.184 0.000 1.321 214 H CB 1.010 30.709 29.762 -0.105 0.000 1.535 214 H HN 0.534 nan 8.280 nan 0.000 0.518 215 F N 3.090 122.874 119.950 -0.277 0.000 2.313 215 F HA 0.264 4.791 4.527 0.000 0.000 0.369 215 F C 0.701 176.497 175.800 -0.007 0.000 1.109 215 F CA -0.619 57.328 58.000 -0.088 0.000 1.132 215 F CB 0.895 39.724 39.000 -0.285 0.000 1.291 215 F HN 0.130 nan 8.300 nan 0.000 0.496 216 K N 1.921 122.459 120.400 0.231 0.000 2.248 216 K HA 0.188 4.508 4.320 0.000 0.000 0.281 216 K C 0.317 177.178 176.600 0.434 0.000 1.054 216 K CA -0.494 55.915 56.287 0.203 0.000 0.903 216 K CB 1.502 33.981 32.500 -0.035 0.000 1.077 216 K HN 0.491 nan 8.250 nan 0.000 0.474 217 T N 2.279 117.159 114.554 0.543 0.000 2.867 217 T HA 0.013 4.363 4.350 0.000 0.000 0.297 217 T C 0.927 175.554 174.700 -0.121 0.000 0.989 217 T CA -0.214 61.802 62.100 -0.141 0.000 1.159 217 T CB 0.117 68.906 68.868 -0.131 0.000 0.928 217 T HN 0.397 nan 8.240 nan 0.000 0.538 218 N N 3.610 122.144 118.700 -0.276 0.000 2.461 218 N HA 0.002 4.742 4.740 0.000 0.000 0.188 218 N C 1.254 176.680 175.510 -0.141 0.000 1.134 218 N CA 0.422 53.392 53.050 -0.133 0.000 0.878 218 N CB 0.238 38.662 38.487 -0.104 0.000 0.972 218 N HN 0.643 nan 8.380 nan 0.000 0.456 219 Q N -0.207 119.456 119.800 -0.227 0.000 2.384 219 Q HA 0.326 4.666 4.340 0.000 0.000 0.207 219 Q C 0.598 176.620 176.000 0.036 0.000 0.904 219 Q CA 0.130 55.849 55.803 -0.140 0.000 0.933 219 Q CB 0.568 29.092 28.738 -0.358 0.000 1.077 219 Q HN 0.277 nan 8.270 nan 0.000 0.522 220 G N 0.457 109.270 108.800 0.022 0.000 2.690 220 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 220 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 220 G C -0.852 174.108 174.900 0.099 0.000 1.277 220 G CA -0.962 44.185 45.100 0.078 0.000 0.799 220 G HN 0.052 nan 8.290 nan 0.000 0.613 221 I N 1.527 122.114 120.570 0.028 0.000 2.416 221 I HA 0.338 4.508 4.170 0.000 0.000 0.288 221 I C 0.767 176.892 176.117 0.014 0.000 1.051 221 I CA 0.480 61.775 61.300 -0.009 0.000 1.375 221 I CB 0.773 38.742 38.000 -0.052 0.000 1.407 221 I HN 0.477 nan 8.210 nan 0.000 0.516 222 K N 6.236 126.645 120.400 0.015 0.000 2.501 222 K HA 0.520 4.840 4.320 0.000 0.000 0.252 222 K C -0.997 175.600 176.600 -0.004 0.000 0.934 222 K CA -0.920 55.330 56.287 -0.062 0.000 0.797 222 K CB 2.701 35.028 32.500 -0.289 0.000 1.270 222 K HN 0.449 nan 8.250 nan 0.000 0.431 223 N N 1.713 120.416 118.700 0.006 0.000 2.577 223 N HA 0.529 5.269 4.740 0.000 0.000 0.285 223 N C -1.023 174.511 175.510 0.039 0.000 1.309 223 N CA -0.737 52.340 53.050 0.045 0.000 0.798 223 N CB 1.455 39.974 38.487 0.053 0.000 1.463 223 N HN 0.291 nan 8.380 nan 0.000 0.518 224 L N 0.915 122.173 121.223 0.059 0.000 2.322 224 L HA 0.345 4.685 4.340 0.000 0.000 0.281 224 L C 0.275 177.158 176.870 0.021 0.000 1.014 224 L CA -0.757 54.101 54.840 0.031 0.000 0.815 224 L CB 1.546 43.621 42.059 0.026 0.000 1.247 224 L HN 0.401 nan 8.230 nan 0.000 0.421 225 E N 0.918 121.120 120.200 0.003 0.000 2.398 225 E HA 0.055 4.405 4.350 0.000 0.000 0.263 225 E C 0.866 177.469 176.600 0.006 0.000 1.046 225 E CA 0.293 56.696 56.400 0.006 0.000 0.908 225 E CB 1.187 30.885 29.700 -0.003 0.000 0.963 225 E HN 0.515 nan 8.360 nan 0.000 0.431 226 S N 2.109 117.821 115.700 0.019 0.000 2.372 226 S HA -0.282 4.188 4.470 0.000 0.000 0.227 226 S C 1.657 176.258 174.600 0.003 0.000 1.044 226 S CA 1.553 59.766 58.200 0.023 0.000 1.050 226 S CB -0.159 63.064 63.200 0.038 0.000 0.901 226 S HN 0.550 nan 8.310 nan 0.000 0.447 227 Q N 0.254 120.052 119.800 -0.003 0.000 2.030 227 Q HA -0.076 4.265 4.340 0.000 0.000 0.204 227 Q C 2.274 178.253 176.000 -0.035 0.000 0.986 227 Q CA 1.171 56.966 55.803 -0.014 0.000 0.843 227 Q CB -0.268 28.463 28.738 -0.012 0.000 0.904 227 Q HN 0.461 nan 8.270 nan 0.000 0.420 228 L N -0.065 121.130 121.223 -0.046 0.000 2.046 228 L HA -0.212 4.128 4.340 0.000 0.000 0.208 228 L C 2.319 179.119 176.870 -0.117 0.000 1.077 228 L CA 1.314 56.106 54.840 -0.080 0.000 0.747 228 L CB -0.537 41.473 42.059 -0.082 0.000 0.896 228 L HN 0.284 nan 8.230 nan 0.000 0.432 229 A N -0.466 122.298 122.820 -0.094 0.000 1.908 229 A HA -0.308 4.012 4.320 0.000 0.000 0.218 229 A C 2.176 179.700 177.584 -0.100 0.000 1.181 229 A CA 2.062 54.034 52.037 -0.109 0.000 0.627 229 A CB -0.597 18.379 19.000 -0.041 0.000 0.818 229 A HN 0.580 nan 8.150 nan 0.000 0.445 230 E N -0.539 119.625 120.200 -0.060 0.000 2.072 230 E HA -0.230 4.121 4.350 0.000 0.000 0.191 230 E C 2.046 178.608 176.600 -0.063 0.000 0.985 230 E CA 1.217 57.590 56.400 -0.046 0.000 0.801 230 E CB -0.146 29.541 29.700 -0.022 0.000 0.750 230 E HN 0.763 nan 8.360 nan 0.000 0.452 231 E N 0.337 120.492 120.200 -0.075 0.000 2.051 231 E HA -0.192 4.158 4.350 0.000 0.000 0.192 231 E C 2.128 178.662 176.600 -0.110 0.000 0.991 231 E CA 1.259 57.612 56.400 -0.079 0.000 0.799 231 E CB -0.075 29.578 29.700 -0.078 0.000 0.748 231 E HN 0.350 nan 8.360 nan 0.000 0.449 232 I N 0.839 121.302 120.570 -0.178 0.000 2.394 232 I HA -0.209 3.961 4.170 0.000 0.000 0.251 232 I C 2.482 178.498 176.117 -0.167 0.000 1.136 232 I CA 0.728 61.876 61.300 -0.252 0.000 1.425 232 I CB -0.287 37.397 38.000 -0.527 0.000 1.079 232 I HN 0.155 nan 8.210 nan 0.000 0.425 233 A N 0.828 123.571 122.820 -0.128 0.000 2.019 233 A HA -0.104 4.216 4.320 0.000 0.000 0.219 233 A C 2.350 179.906 177.584 -0.047 0.000 1.164 233 A CA 1.943 53.934 52.037 -0.077 0.000 0.644 233 A CB -1.009 17.959 19.000 -0.055 0.000 0.805 233 A HN 0.475 nan 8.150 nan 0.000 0.449 234 G N -0.795 107.976 108.800 -0.048 0.000 2.486 234 G HA2 -0.027 3.933 3.960 0.000 0.000 0.210 234 G HA3 -0.027 3.933 3.960 0.000 0.000 0.210 234 G C 1.609 176.494 174.900 -0.025 0.000 1.168 234 G CA 0.563 45.646 45.100 -0.029 0.000 0.820 234 G HN 0.491 nan 8.290 nan 0.000 0.544 235 K N -0.262 120.116 120.400 -0.037 0.000 2.148 235 K HA -0.028 4.292 4.320 0.000 0.000 0.204 235 K C 0.314 176.913 176.600 -0.001 0.000 1.050 235 K CA 0.877 57.151 56.287 -0.022 0.000 0.942 235 K CB 0.097 32.576 32.500 -0.034 0.000 0.724 235 K HN 0.228 nan 8.250 nan 0.000 0.446 236 N N -0.628 118.069 118.700 -0.004 0.000 2.732 236 N HA 0.090 4.830 4.740 0.000 0.000 0.247 236 N C -2.535 173.003 175.510 0.046 0.000 1.305 236 N CA -1.595 51.483 53.050 0.047 0.000 0.762 236 N CB 1.287 39.852 38.487 0.130 0.000 1.361 236 N HN -0.222 nan 8.380 nan 0.000 0.545 237 P HA 0.032 nan 4.420 nan 0.000 0.228 237 P C -0.451 176.875 177.300 0.043 0.000 1.151 237 P CA 0.955 64.067 63.100 0.021 0.000 0.770 237 P CB 0.458 32.167 31.700 0.016 0.000 0.786 238 D N -1.400 119.039 120.400 0.065 0.000 2.559 238 D HA 0.097 4.738 4.640 0.000 0.000 0.234 238 D C 1.118 177.474 176.300 0.094 0.000 1.226 238 D CA -0.606 53.437 54.000 0.072 0.000 0.830 238 D CB -0.684 40.141 40.800 0.042 0.000 1.028 238 D HN 0.074 nan 8.370 nan 0.000 0.492 239 F N 1.322 121.228 119.950 -0.073 0.000 2.087 239 F HA -0.294 4.233 4.527 0.000 0.000 0.299 239 F C 2.028 177.820 175.800 -0.013 0.000 1.100 239 F CA 1.992 59.946 58.000 -0.076 0.000 1.226 239 F CB 0.074 38.975 39.000 -0.165 0.000 0.983 239 F HN 0.173 nan 8.300 nan 0.000 0.479 240 H N -0.604 118.394 119.070 -0.119 0.000 2.395 240 H HA -0.059 4.497 4.556 0.000 0.000 0.299 240 H C 2.315 177.532 175.328 -0.186 0.000 1.070 240 H CA 1.237 57.038 56.048 -0.411 0.000 1.356 240 H CB -0.010 29.236 29.762 -0.859 0.000 1.401 240 H HN 0.296 nan 8.280 nan 0.000 0.524 241 I N 0.705 121.376 120.570 0.168 0.000 2.202 241 I HA -0.231 3.939 4.170 0.000 0.000 0.242 241 I C 2.582 178.798 176.117 0.165 0.000 1.091 241 I CA 1.314 62.771 61.300 0.261 0.000 1.368 241 I CB -0.191 37.941 38.000 0.220 0.000 1.058 241 I HN 0.345 nan 8.210 nan 0.000 0.410 242 E N 1.103 121.341 120.200 0.063 0.000 2.077 242 E HA -0.311 4.039 4.350 0.000 0.000 0.193 242 E C 1.963 178.579 176.600 0.028 0.000 0.989 242 E CA 1.618 58.043 56.400 0.041 0.000 0.800 242 E CB -0.104 29.591 29.700 -0.008 0.000 0.746 242 E HN 0.428 nan 8.360 nan 0.000 0.452 243 D N 0.632 120.968 120.400 -0.106 0.000 2.104 243 D HA -0.209 4.431 4.640 0.000 0.000 0.194 243 D C 2.170 178.474 176.300 0.006 0.000 0.994 243 D CA 0.913 54.834 54.000 -0.131 0.000 0.830 243 D CB -0.189 40.431 40.800 -0.301 0.000 0.959 243 D HN 0.297 nan 8.370 nan 0.000 0.452 244 L N 0.442 121.718 121.223 0.087 0.000 2.046 244 L HA -0.185 4.155 4.340 0.000 0.000 0.208 244 L C 2.688 179.660 176.870 0.170 0.000 1.077 244 L CA 1.464 56.403 54.840 0.166 0.000 0.747 244 L CB -0.719 41.524 42.059 0.306 0.000 0.896 244 L HN 0.289 nan 8.230 nan 0.000 0.432 245 H N 0.285 119.426 119.070 0.118 0.000 2.321 245 H HA -0.162 4.394 4.556 0.000 0.000 0.300 245 H C 1.893 177.276 175.328 0.092 0.000 1.087 245 H CA 1.861 57.979 56.048 0.116 0.000 1.319 245 H CB 0.171 29.999 29.762 0.111 0.000 1.379 245 H HN 0.391 nan 8.280 nan 0.000 0.501 246 N N 0.856 119.648 118.700 0.154 0.000 2.120 246 N HA -0.114 4.627 4.740 0.000 0.000 0.188 246 N C 2.115 177.635 175.510 0.017 0.000 1.024 246 N CA 1.269 54.370 53.050 0.084 0.000 0.852 246 N CB -0.635 37.898 38.487 0.078 0.000 1.003 246 N HN 0.422 nan 8.380 nan 0.000 0.424 247 A N 1.356 124.191 122.820 0.025 0.000 1.883 247 A HA -0.095 4.225 4.320 0.000 0.000 0.217 247 A C 2.327 179.939 177.584 0.047 0.000 1.186 247 A CA 1.087 53.137 52.037 0.021 0.000 0.624 247 A CB -0.707 18.309 19.000 0.028 0.000 0.822 247 A HN 0.236 nan 8.150 nan 0.000 0.444 248 I N -1.133 119.487 120.570 0.084 0.000 2.353 248 I HA -0.171 3.999 4.170 0.000 0.000 0.248 248 I C 2.459 178.655 176.117 0.132 0.000 1.119 248 I CA 1.424 62.844 61.300 0.200 0.000 1.417 248 I CB -0.253 37.828 38.000 0.134 0.000 1.078 248 I HN 0.274 nan 8.210 nan 0.000 0.421 249 E N 1.094 121.269 120.200 -0.043 0.000 2.150 249 E HA -0.135 4.215 4.350 0.000 0.000 0.193 249 E C 1.466 178.064 176.600 -0.003 0.000 0.985 249 E CA 0.896 57.270 56.400 -0.043 0.000 0.814 249 E CB -0.065 29.571 29.700 -0.107 0.000 0.752 249 E HN 0.315 nan 8.360 nan 0.000 0.466 250 N N 0.487 119.174 118.700 -0.022 0.000 2.383 250 N HA -0.002 4.738 4.740 0.000 0.000 0.192 250 N C -0.394 175.033 175.510 -0.139 0.000 1.141 250 N CA 0.228 53.247 53.050 -0.053 0.000 0.851 250 N CB 0.369 38.831 38.487 -0.042 0.000 0.976 250 N HN 0.150 nan 8.380 nan 0.000 0.465 251 Q N -0.504 119.176 119.800 -0.200 0.000 2.494 251 Q HA -0.197 4.144 4.340 0.000 0.000 0.266 251 Q C -0.907 174.617 176.000 -0.793 0.000 1.053 251 Q CA 0.623 56.026 55.803 -0.666 0.000 1.029 251 Q CB -1.689 26.750 28.738 -0.498 0.000 1.423 251 Q HN 0.461 nan 8.270 nan 0.000 0.516 252 E N 0.400 120.374 120.200 -0.376 0.000 2.427 252 E HA 0.136 4.487 4.350 0.000 0.000 0.259 252 E C -0.652 175.914 176.600 -0.057 0.000 1.267 252 E CA -0.338 55.929 56.400 -0.222 0.000 1.425 252 E CB 0.042 29.679 29.700 -0.104 0.000 1.482 252 E HN 0.226 nan 8.360 nan 0.000 0.460 253 F N 3.671 123.615 119.950 -0.010 0.000 2.569 253 F HA 0.013 4.540 4.527 0.000 0.000 0.395 253 F C -1.280 174.506 175.800 -0.024 0.000 1.028 253 F CA -1.783 56.221 58.000 0.007 0.000 1.158 253 F CB -0.031 38.987 39.000 0.029 0.000 1.023 253 F HN 0.132 nan 8.300 nan 0.000 0.547 254 P HA 0.145 nan 4.420 nan 0.000 0.278 254 P C -0.888 176.383 177.300 -0.049 0.000 1.238 254 P CA -0.301 62.742 63.100 -0.094 0.000 0.794 254 P CB 1.772 33.382 31.700 -0.150 0.000 0.955 255 S N 1.434 116.962 115.700 -0.288 0.000 2.627 255 S HA 0.720 5.190 4.470 0.000 0.000 0.283 255 S C -1.488 173.013 174.600 -0.164 0.000 1.127 255 S CA -0.777 57.432 58.200 0.015 0.000 0.863 255 S CB 1.668 64.925 63.200 0.095 0.000 1.121 255 S HN 0.539 nan 8.310 nan 0.000 0.479 256 W N 0.522 121.979 121.300 0.261 0.000 3.022 256 W HA 0.416 5.076 4.660 0.000 0.000 0.335 256 W C -1.018 175.685 176.519 0.307 0.000 1.133 256 W CA -0.672 56.867 57.345 0.323 0.000 1.219 256 W CB 2.534 32.296 29.460 0.503 0.000 1.409 256 W HN 0.607 nan 8.180 nan 0.000 0.507 257 T N 3.819 118.617 114.554 0.407 0.000 2.744 257 T HA 0.285 4.635 4.350 0.000 0.000 0.291 257 T C -0.473 174.369 174.700 0.237 0.000 0.957 257 T CA -0.425 61.837 62.100 0.270 0.000 1.002 257 T CB 0.835 69.790 68.868 0.146 0.000 0.919 257 T HN 0.187 nan 8.240 nan 0.000 0.468 258 L N 4.701 126.064 121.223 0.234 0.000 2.276 258 L HA 0.679 5.019 4.340 0.000 0.000 0.286 258 L C -0.127 176.757 176.870 0.025 0.000 1.061 258 L CA 0.163 54.994 54.840 -0.014 0.000 0.807 258 L CB 0.718 42.758 42.059 -0.031 0.000 1.177 258 L HN 0.693 nan 8.230 nan 0.000 0.429 259 S N 4.037 119.705 115.700 -0.054 0.000 2.569 259 S HA 0.888 5.358 4.470 0.000 0.000 0.280 259 S C -0.608 173.946 174.600 -0.076 0.000 1.111 259 S CA -0.451 57.727 58.200 -0.038 0.000 0.887 259 S CB 1.497 64.668 63.200 -0.048 0.000 1.095 259 S HN 0.874 nan 8.310 nan 0.000 0.476 260 V N -1.038 118.794 119.914 -0.136 0.000 3.046 260 V HA 0.671 4.791 4.120 0.000 0.000 0.316 260 V C -0.949 175.006 176.094 -0.231 0.000 1.104 260 V CA -0.979 61.178 62.300 -0.239 0.000 1.006 260 V CB 1.479 32.966 31.823 -0.561 0.000 1.058 260 V HN 0.959 nan 8.190 nan 0.000 0.440 261 Q N 1.648 121.324 119.800 -0.207 0.000 2.290 261 Q HA 0.665 5.006 4.340 0.000 0.000 0.259 261 Q C -1.169 174.664 176.000 -0.278 0.000 0.941 261 Q CA -0.412 55.296 55.803 -0.158 0.000 0.912 261 Q CB 2.184 30.896 28.738 -0.042 0.000 1.244 261 Q HN 0.742 nan 8.270 nan 0.000 0.441 262 I N 4.152 124.572 120.570 -0.250 0.000 2.382 262 I HA 0.351 4.521 4.170 0.000 0.000 0.286 262 I C -0.829 175.211 176.117 -0.127 0.000 1.002 262 I CA -0.764 60.352 61.300 -0.307 0.000 1.135 262 I CB 1.232 38.890 38.000 -0.571 0.000 1.288 262 I HN 0.454 nan 8.210 nan 0.000 0.448 263 I N 8.665 129.162 120.570 -0.122 0.000 2.382 263 I HA 0.366 4.536 4.170 0.000 0.000 0.285 263 I C -2.371 173.854 176.117 0.180 0.000 1.007 263 I CA -1.897 59.320 61.300 -0.138 0.000 1.142 263 I CB 1.337 39.092 38.000 -0.409 0.000 1.289 263 I HN 0.249 nan 8.210 nan 0.000 0.453 264 P HA -0.020 nan 4.420 nan 0.000 0.269 264 P C 0.766 178.191 177.300 0.208 0.000 1.209 264 P CA 0.099 63.318 63.100 0.199 0.000 0.776 264 P CB 0.488 32.310 31.700 0.203 0.000 0.876 265 Y N 3.496 123.790 120.300 -0.010 0.000 2.030 265 Y HA -0.404 4.146 4.550 0.000 0.000 0.272 265 Y C 2.176 178.131 175.900 0.092 0.000 1.185 265 Y CA 1.750 59.935 58.100 0.142 0.000 1.120 265 Y CB -0.543 37.922 38.460 0.009 0.000 0.955 265 Y HN 0.428 nan 8.280 nan 0.000 0.495 266 A N 0.379 123.160 122.820 -0.064 0.000 1.903 266 A HA -0.325 3.995 4.320 0.000 0.000 0.219 266 A C 1.652 179.198 177.584 -0.062 0.000 1.191 266 A CA 2.455 54.386 52.037 -0.177 0.000 0.638 266 A CB -1.107 17.829 19.000 -0.107 0.000 0.823 266 A HN 0.669 nan 8.150 nan 0.000 0.451 267 D N -0.378 120.039 120.400 0.029 0.000 2.097 267 D HA 0.024 4.664 4.640 0.000 0.000 0.195 267 D C 2.270 178.557 176.300 -0.021 0.000 0.989 267 D CA 1.609 55.637 54.000 0.047 0.000 0.827 267 D CB -0.378 40.504 40.800 0.136 0.000 0.966 267 D HN 0.442 nan 8.370 nan 0.000 0.456 268 A N 0.591 123.394 122.820 -0.029 0.000 1.948 268 A HA -0.184 4.136 4.320 0.000 0.000 0.220 268 A C 2.170 179.633 177.584 -0.202 0.000 1.177 268 A CA 1.035 52.948 52.037 -0.207 0.000 0.636 268 A CB -0.939 17.867 19.000 -0.323 0.000 0.815 268 A HN 0.270 nan 8.150 nan 0.000 0.449 269 L N -0.089 121.092 121.223 -0.070 0.000 2.263 269 L HA -0.196 4.144 4.340 0.000 0.000 0.216 269 L C 2.690 179.506 176.870 -0.089 0.000 1.111 269 L CA 1.754 56.558 54.840 -0.060 0.000 0.773 269 L CB -0.744 41.263 42.059 -0.088 0.000 0.906 269 L HN 0.734 nan 8.230 nan 0.000 0.439 270 T N -4.315 110.178 114.554 -0.101 0.000 3.037 270 T HA 0.092 4.443 4.350 0.000 0.000 0.251 270 T C 1.069 175.696 174.700 -0.121 0.000 1.079 270 T CA -0.037 62.011 62.100 -0.087 0.000 1.067 270 T CB 0.069 68.905 68.868 -0.053 0.000 0.948 270 T HN 0.281 nan 8.240 nan 0.000 0.496 271 M N 0.442 119.925 119.600 -0.195 0.000 2.959 271 M HA 0.498 4.978 4.480 0.000 0.000 0.337 271 M C 1.028 177.075 176.300 -0.421 0.000 1.220 271 M CA -0.539 54.613 55.300 -0.246 0.000 0.893 271 M CB 0.608 33.076 32.600 -0.220 0.000 1.322 271 M HN -0.091 nan 8.290 nan 0.000 0.519 272 K N 1.488 121.635 120.400 -0.421 0.000 2.057 272 K HA -0.120 4.200 4.320 0.000 0.000 0.207 272 K C 1.225 177.566 176.600 -0.433 0.000 1.049 272 K CA 1.544 57.455 56.287 -0.626 0.000 0.931 272 K CB -0.036 32.307 32.500 -0.260 0.000 0.714 272 K HN 0.562 nan 8.250 nan 0.000 0.440 273 E N -0.026 120.052 120.200 -0.203 0.000 2.401 273 E HA -0.102 4.248 4.350 0.000 0.000 0.199 273 E C 1.293 177.785 176.600 -0.181 0.000 1.023 273 E CA 0.963 57.299 56.400 -0.106 0.000 0.859 273 E CB 0.123 29.792 29.700 -0.052 0.000 0.780 273 E HN 0.292 nan 8.360 nan 0.000 0.523 274 T N 0.224 114.633 114.554 -0.241 0.000 3.087 274 T HA 0.020 4.370 4.350 0.000 0.000 0.237 274 T C 1.584 176.134 174.700 -0.250 0.000 0.990 274 T CA -0.235 61.738 62.100 -0.211 0.000 1.160 274 T CB -0.072 68.696 68.868 -0.166 0.000 0.923 274 T HN -0.030 nan 8.240 nan 0.000 0.442 275 L N 1.158 122.137 121.223 -0.406 0.000 2.081 275 L HA 0.020 4.360 4.340 0.000 0.000 0.212 275 L C 1.072 177.816 176.870 -0.211 0.000 1.080 275 L CA 1.787 56.354 54.840 -0.456 0.000 0.754 275 L CB -0.661 40.879 42.059 -0.865 0.000 0.893 275 L HN 0.244 nan 8.230 nan 0.000 0.433 276 F N -1.814 118.049 119.950 -0.145 0.000 2.641 276 F HA 0.277 4.804 4.527 0.000 0.000 0.302 276 F C 0.611 176.340 175.800 -0.119 0.000 1.098 276 F CA -1.221 56.728 58.000 -0.084 0.000 1.318 276 F CB -0.658 38.334 39.000 -0.013 0.000 1.035 276 F HN -0.032 nan 8.300 nan 0.000 0.551 277 D N 0.748 121.089 120.400 -0.099 0.000 2.427 277 D HA 0.087 4.727 4.640 0.000 0.000 0.226 277 D C 0.886 177.123 176.300 -0.105 0.000 1.076 277 D CA 0.083 53.909 54.000 -0.291 0.000 0.849 277 D CB 1.875 42.423 40.800 -0.421 0.000 1.052 277 D HN 0.010 nan 8.370 nan 0.000 0.515 278 V N 3.965 123.871 119.914 -0.013 0.000 3.444 278 V HA -0.106 4.014 4.120 0.000 0.000 0.271 278 V C 1.698 177.779 176.094 -0.023 0.000 1.188 278 V CA 2.132 64.443 62.300 0.018 0.000 1.168 278 V CB -0.610 31.273 31.823 0.100 0.000 0.810 278 V HN 0.737 nan 8.190 nan 0.000 0.500 279 T N -2.810 111.722 114.554 -0.037 0.000 3.163 279 T HA 0.287 4.638 4.350 0.000 0.000 0.252 279 T C 0.377 175.103 174.700 0.043 0.000 1.056 279 T CA -0.215 61.866 62.100 -0.032 0.000 0.947 279 T CB -0.089 68.766 68.868 -0.021 0.000 1.016 279 T HN 0.458 nan 8.240 nan 0.000 0.554 280 K N 1.314 121.716 120.400 0.003 0.000 2.477 280 K HA 0.546 4.866 4.320 0.000 0.000 0.255 280 K C -0.685 175.924 176.600 0.015 0.000 0.952 280 K CA -0.858 55.458 56.287 0.049 0.000 0.826 280 K CB 2.219 34.705 32.500 -0.024 0.000 1.331 280 K HN 0.256 nan 8.250 nan 0.000 0.437 281 T N -2.198 112.395 114.554 0.063 0.000 2.945 281 T HA 0.484 4.834 4.350 0.000 0.000 0.286 281 T C -0.153 174.569 174.700 0.036 0.000 1.025 281 T CA -0.816 61.309 62.100 0.042 0.000 1.039 281 T CB 1.361 70.276 68.868 0.077 0.000 1.068 281 T HN 0.149 nan 8.240 nan 0.000 0.497 282 V N 2.422 122.365 119.914 0.048 0.000 2.350 282 V HA 0.395 4.515 4.120 0.000 0.000 0.276 282 V C 0.866 177.021 176.094 0.102 0.000 1.028 282 V CA -0.726 61.606 62.300 0.054 0.000 0.860 282 V CB 1.142 32.974 31.823 0.015 0.000 0.990 282 V HN 1.173 nan 8.190 nan 0.000 0.453 283 S N 3.789 119.550 115.700 0.101 0.000 2.702 283 S HA -0.088 4.382 4.470 0.000 0.000 0.314 283 S C 1.088 175.742 174.600 0.091 0.000 1.244 283 S CA 0.336 58.584 58.200 0.081 0.000 1.058 283 S CB 0.376 63.608 63.200 0.052 0.000 0.783 283 S HN 0.823 nan 8.310 nan 0.000 0.503 284 Q N 3.198 123.026 119.800 0.048 0.000 2.435 284 Q HA 0.059 4.399 4.340 0.000 0.000 0.207 284 Q C 1.896 177.888 176.000 -0.013 0.000 0.956 284 Q CA 0.796 56.608 55.803 0.015 0.000 0.917 284 Q CB 0.141 28.869 28.738 -0.016 0.000 0.997 284 Q HN 0.691 nan 8.270 nan 0.000 0.497 285 K N 0.220 120.608 120.400 -0.021 0.000 2.076 285 K HA -0.099 4.221 4.320 0.000 0.000 0.204 285 K C 1.670 178.205 176.600 -0.109 0.000 1.051 285 K CA 1.012 57.268 56.287 -0.051 0.000 0.949 285 K CB 0.186 32.661 32.500 -0.041 0.000 0.726 285 K HN 0.187 nan 8.250 nan 0.000 0.443 286 E N -0.495 119.622 120.200 -0.140 0.000 2.072 286 E HA -0.120 4.230 4.350 0.000 0.000 0.191 286 E C -0.223 175.991 176.600 -0.643 0.000 0.985 286 E CA 1.018 57.196 56.400 -0.369 0.000 0.801 286 E CB 0.187 29.692 29.700 -0.326 0.000 0.750 286 E HN 0.214 nan 8.360 nan 0.000 0.452 287 Y N 0.493 120.772 120.300 -0.036 0.000 2.681 287 Y HA 0.253 4.803 4.550 0.000 0.000 0.347 287 Y C -2.296 173.560 175.900 -0.073 0.000 1.029 287 Y CA -2.927 55.144 58.100 -0.049 0.000 1.279 287 Y CB 0.980 39.412 38.460 -0.048 0.000 1.096 287 Y HN -0.011 nan 8.280 nan 0.000 0.580 288 P HA 0.069 nan 4.420 nan 0.000 0.272 288 P C -0.159 177.101 177.300 -0.067 0.000 1.230 288 P CA -0.170 62.907 63.100 -0.038 0.000 0.788 288 P CB 1.626 33.302 31.700 -0.041 0.000 0.949 289 L N 1.799 122.953 121.223 -0.115 0.000 2.453 289 L HA 0.244 4.584 4.340 0.000 0.000 0.272 289 L C 0.732 177.548 176.870 -0.090 0.000 1.182 289 L CA 0.022 54.770 54.840 -0.153 0.000 0.858 289 L CB -0.237 41.706 42.059 -0.193 0.000 1.120 289 L HN 0.254 nan 8.230 nan 0.000 0.474 290 I N 2.782 123.298 120.570 -0.090 0.000 2.410 290 I HA 0.200 4.370 4.170 0.000 0.000 0.286 290 I C 0.217 176.321 176.117 -0.021 0.000 1.009 290 I CA -0.497 60.775 61.300 -0.046 0.000 1.111 290 I CB 1.813 39.777 38.000 -0.060 0.000 1.262 290 I HN 0.640 nan 8.210 nan 0.000 0.443 291 E N 4.285 124.489 120.200 0.007 0.000 2.414 291 E HA 0.103 4.453 4.350 0.000 0.000 0.263 291 E C -0.044 176.599 176.600 0.073 0.000 1.000 291 E CA -0.006 56.415 56.400 0.035 0.000 0.914 291 E CB 1.258 30.979 29.700 0.034 0.000 0.948 291 E HN 0.479 nan 8.360 nan 0.000 0.444 292 V N 2.974 122.960 119.914 0.120 0.000 2.911 292 V HA 0.377 4.497 4.120 0.000 0.000 0.237 292 V C 0.792 177.015 176.094 0.214 0.000 1.156 292 V CA 0.744 63.160 62.300 0.193 0.000 1.180 292 V CB 0.672 32.662 31.823 0.278 0.000 0.932 292 V HN 0.829 nan 8.190 nan 0.000 0.483 293 G N -0.788 108.155 108.800 0.238 0.000 2.427 293 G HA2 0.479 4.440 3.960 0.000 0.000 0.306 293 G HA3 0.479 4.440 3.960 0.000 0.000 0.306 293 G C -1.464 173.401 174.900 -0.059 0.000 1.280 293 G CA -0.010 45.058 45.100 -0.053 0.000 0.837 293 G HN -0.055 nan 8.290 nan 0.000 0.482 294 T N 0.945 115.286 114.554 -0.355 0.000 2.861 294 T HA 0.596 4.946 4.350 0.000 0.000 0.287 294 T C -0.232 174.507 174.700 0.064 0.000 1.003 294 T CA -0.331 61.762 62.100 -0.013 0.000 0.977 294 T CB 1.483 70.363 68.868 0.021 0.000 0.996 294 T HN 0.676 nan 8.240 nan 0.000 0.448 295 M N 2.981 122.874 119.600 0.487 0.000 2.238 295 M HA 0.568 5.048 4.480 0.000 0.000 0.350 295 M C -1.238 175.340 176.300 0.464 0.000 1.138 295 M CA -0.060 55.600 55.300 0.599 0.000 1.040 295 M CB 0.895 33.957 32.600 0.770 0.000 1.639 295 M HN 0.503 nan 8.290 nan 0.000 0.451 296 T N 5.405 120.150 114.554 0.319 0.000 2.881 296 T HA 0.529 4.879 4.350 0.000 0.000 0.290 296 T C -1.154 173.642 174.700 0.161 0.000 1.000 296 T CA -0.594 61.656 62.100 0.250 0.000 0.978 296 T CB 1.414 70.376 68.868 0.157 0.000 0.997 296 T HN 0.483 nan 8.240 nan 0.000 0.443 297 L N 4.627 125.961 121.223 0.185 0.000 2.265 297 L HA 0.468 4.809 4.340 0.000 0.000 0.289 297 L C 0.746 177.548 176.870 -0.114 0.000 1.033 297 L CA -0.399 54.483 54.840 0.071 0.000 0.814 297 L CB 0.618 42.787 42.059 0.184 0.000 1.203 297 L HN 0.775 nan 8.230 nan 0.000 0.423 298 N N 1.887 120.387 118.700 -0.334 0.000 2.184 298 N HA 0.184 4.925 4.740 0.000 0.000 0.234 298 N C -0.035 175.181 175.510 -0.492 0.000 1.282 298 N CA -0.439 52.040 53.050 -0.951 0.000 0.877 298 N CB 0.613 38.308 38.487 -1.321 0.000 1.184 298 N HN 0.445 nan 8.380 nan 0.000 0.510 299 R N 0.141 120.559 120.500 -0.137 0.000 2.515 299 R HA 0.317 4.657 4.340 0.000 0.000 0.278 299 R C -1.506 174.871 176.300 0.130 0.000 1.107 299 R CA -0.468 55.635 56.100 0.006 0.000 0.945 299 R CB 1.056 31.363 30.300 0.013 0.000 1.219 299 R HN 0.151 nan 8.270 nan 0.000 0.434 300 N N 3.497 122.268 118.700 0.119 0.000 2.467 300 N HA 0.252 4.992 4.740 0.000 0.000 0.262 300 N C -2.424 173.253 175.510 0.278 0.000 1.234 300 N CA -1.222 51.937 53.050 0.181 0.000 0.952 300 N CB 0.721 39.285 38.487 0.127 0.000 1.158 300 N HN 0.301 nan 8.380 nan 0.000 0.463 301 P HA -0.001 nan 4.420 nan 0.000 0.269 301 P C 0.001 177.435 177.300 0.223 0.000 1.215 301 P CA 0.038 63.319 63.100 0.302 0.000 0.780 301 P CB 0.731 32.582 31.700 0.252 0.000 0.898 302 E N 0.391 120.687 120.200 0.161 0.000 2.076 302 E HA -0.058 4.292 4.350 0.000 0.000 0.190 302 E C 0.482 177.152 176.600 0.118 0.000 0.979 302 E CA 0.736 57.200 56.400 0.105 0.000 0.807 302 E CB 0.191 29.918 29.700 0.045 0.000 0.761 302 E HN 0.388 nan 8.360 nan 0.000 0.454 303 N N -1.080 117.694 118.700 0.123 0.000 2.478 303 N HA -0.034 4.706 4.740 0.000 0.000 0.291 303 N C -0.370 175.252 175.510 0.185 0.000 1.090 303 N CA -0.155 52.987 53.050 0.154 0.000 0.911 303 N CB 0.985 39.547 38.487 0.125 0.000 1.546 303 N HN -0.037 nan 8.380 nan 0.000 0.500 304 Y N 4.299 124.673 120.300 0.123 0.000 2.128 304 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 304 Y C 1.783 177.751 175.900 0.113 0.000 1.154 304 Y CA 1.932 60.106 58.100 0.123 0.000 1.149 304 Y CB -0.161 38.374 38.460 0.125 0.000 0.976 304 Y HN 0.669 nan 8.280 nan 0.000 0.505 305 F N 0.408 120.482 119.950 0.208 0.000 2.075 305 F HA -0.199 4.328 4.527 0.000 0.000 0.297 305 F C 2.374 178.145 175.800 -0.048 0.000 1.113 305 F CA 1.846 59.901 58.000 0.091 0.000 1.218 305 F CB -0.869 38.200 39.000 0.114 0.000 0.984 305 F HN 0.086 nan 8.300 nan 0.000 0.472 306 A N -0.511 122.377 122.820 0.113 0.000 1.933 306 A HA -0.169 4.151 4.320 0.000 0.000 0.218 306 A C 2.038 179.485 177.584 -0.228 0.000 1.175 306 A CA 2.090 54.104 52.037 -0.038 0.000 0.628 306 A CB -0.605 18.417 19.000 0.037 0.000 0.814 306 A HN 0.604 nan 8.150 nan 0.000 0.444 307 E N -1.178 118.878 120.200 -0.240 0.000 2.134 307 E HA 0.043 4.393 4.350 0.000 0.000 0.194 307 E C 1.946 178.306 176.600 -0.401 0.000 0.937 307 E CA 0.673 56.846 56.400 -0.378 0.000 0.874 307 E CB -0.010 29.501 29.700 -0.315 0.000 0.853 307 E HN 0.285 nan 8.360 nan 0.000 0.471 308 V N 1.554 121.250 119.914 -0.365 0.000 2.379 308 V HA -0.178 3.942 4.120 0.000 0.000 0.245 308 V C 2.254 178.079 176.094 -0.449 0.000 1.044 308 V CA 1.880 63.940 62.300 -0.399 0.000 1.036 308 V CB -0.285 31.007 31.823 -0.885 0.000 0.664 308 V HN 0.161 nan 8.190 nan 0.000 0.453 309 E N 0.447 120.308 120.200 -0.566 0.000 2.112 309 E HA -0.156 4.194 4.350 0.000 0.000 0.190 309 E C 2.187 178.518 176.600 -0.448 0.000 0.979 309 E CA 1.263 57.400 56.400 -0.438 0.000 0.814 309 E CB -0.160 29.244 29.700 -0.494 0.000 0.762 309 E HN 0.631 nan 8.360 nan 0.000 0.460 310 Q N -0.330 119.148 119.800 -0.536 0.000 2.425 310 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 310 Q C 0.157 175.917 176.000 -0.400 0.000 0.933 310 Q CA -0.077 55.452 55.803 -0.456 0.000 0.939 310 Q CB 0.767 29.230 28.738 -0.458 0.000 1.044 310 Q HN 0.143 nan 8.270 nan 0.000 0.513 311 V N 2.166 121.833 119.914 -0.412 0.000 2.763 311 V HA 0.039 4.159 4.120 0.000 0.000 0.306 311 V C -0.023 175.731 176.094 -0.567 0.000 1.059 311 V CA 0.553 62.543 62.300 -0.516 0.000 1.138 311 V CB 1.193 32.708 31.823 -0.514 0.000 0.940 311 V HN 0.336 nan 8.190 nan 0.000 0.489 312 T N 4.718 118.831 114.554 -0.734 0.000 2.815 312 T HA 0.648 4.998 4.350 0.000 0.000 0.289 312 T C -0.922 173.334 174.700 -0.741 0.000 1.000 312 T CA -0.411 61.174 62.100 -0.858 0.000 0.958 312 T CB 0.693 68.866 68.868 -1.159 0.000 0.944 312 T HN 0.357 nan 8.240 nan 0.000 0.442 313 F N 1.480 121.328 119.950 -0.171 0.000 2.507 313 F HA 0.768 5.295 4.527 0.000 0.000 0.327 313 F C 0.811 176.685 175.800 0.123 0.000 1.068 313 F CA -0.790 57.159 58.000 -0.085 0.000 0.965 313 F CB 2.340 41.242 39.000 -0.164 0.000 1.192 313 F HN 0.676 nan 8.300 nan 0.000 0.476 314 S N 1.971 117.705 115.700 0.057 0.000 2.603 314 S HA 0.388 4.858 4.470 0.000 0.000 0.274 314 S C -2.444 171.886 174.600 -0.451 0.000 1.168 314 S CA -1.261 56.810 58.200 -0.215 0.000 0.963 314 S CB 1.678 64.851 63.200 -0.046 0.000 1.078 314 S HN 0.240 nan 8.310 nan 0.000 0.477 315 P HA 0.072 nan 4.420 nan 0.000 0.225 315 P C 1.233 178.109 177.300 -0.708 0.000 1.148 315 P CA 0.896 63.668 63.100 -0.548 0.000 0.779 315 P CB 0.004 31.464 31.700 -0.400 0.000 0.780 316 G N -1.237 107.239 108.800 -0.539 0.000 2.920 316 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 316 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 316 G C 0.486 175.100 174.900 -0.476 0.000 1.159 316 G CA -0.156 44.649 45.100 -0.491 0.000 0.784 316 G HN 0.315 nan 8.290 nan 0.000 0.535 317 N N 0.786 119.204 118.700 -0.470 0.000 2.968 317 N HA 0.315 5.055 4.740 0.000 0.000 0.271 317 N C -0.796 174.613 175.510 -0.169 0.000 1.174 317 N CA -0.437 52.471 53.050 -0.238 0.000 1.096 317 N CB 0.213 38.588 38.487 -0.186 0.000 1.403 317 N HN 0.123 nan 8.380 nan 0.000 0.522 318 F N 0.419 120.442 119.950 0.123 0.000 2.368 318 F HA 0.458 4.986 4.527 0.001 0.000 0.315 318 F C 0.944 176.800 175.800 0.094 0.000 1.145 318 F CA -0.981 57.124 58.000 0.174 0.000 1.095 318 F CB 0.787 39.857 39.000 0.117 0.000 1.286 318 F HN -0.065 nan 8.300 nan 0.000 0.530 319 V N -1.550 118.509 119.914 0.242 0.000 3.040 319 V HA 0.573 4.694 4.120 0.000 0.000 0.312 319 V C -2.912 173.197 176.094 0.025 0.000 1.115 319 V CA -3.172 59.177 62.300 0.081 0.000 0.998 319 V CB 1.440 33.264 31.823 0.001 0.000 1.042 319 V HN 0.412 nan 8.190 nan 0.000 0.433 320 P HA 0.321 nan 4.420 nan 0.000 0.260 320 P C 0.973 178.221 177.300 -0.087 0.000 1.172 320 P CA 2.036 65.119 63.100 -0.029 0.000 0.760 320 P CB 0.532 32.220 31.700 -0.021 0.000 0.773 321 G N 2.624 111.362 108.800 -0.103 0.000 2.259 321 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 321 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 321 G C -0.022 174.775 174.900 -0.171 0.000 1.001 321 G CA -0.381 44.621 45.100 -0.164 0.000 0.627 321 G HN 0.489 nan 8.290 nan 0.000 0.501 322 I N 1.380 121.878 120.570 -0.120 0.000 2.436 322 I HA 0.628 4.798 4.170 0.000 0.000 0.289 322 I C -0.230 175.765 176.117 -0.202 0.000 1.010 322 I CA -0.709 60.594 61.300 0.006 0.000 1.098 322 I CB 1.887 39.907 38.000 0.033 0.000 1.266 322 I HN 0.164 nan 8.210 nan 0.000 0.434 323 E N 3.388 123.402 120.200 -0.309 0.000 2.445 323 E HA 0.743 5.093 4.350 0.000 0.000 0.273 323 E C -0.956 175.265 176.600 -0.631 0.000 0.961 323 E CA -1.081 54.844 56.400 -0.792 0.000 0.807 323 E CB 2.010 31.465 29.700 -0.408 0.000 1.362 323 E HN 0.631 nan 8.360 nan 0.000 0.453 324 A N 0.834 123.281 122.820 -0.622 0.000 2.304 324 A HA 0.533 4.853 4.320 0.000 0.000 0.271 324 A C 0.053 177.521 177.584 -0.193 0.000 1.091 324 A CA -0.207 51.758 52.037 -0.120 0.000 0.812 324 A CB 0.494 19.528 19.000 0.057 0.000 1.056 324 A HN 0.521 nan 8.150 nan 0.000 0.489 325 S N 0.226 115.808 115.700 -0.196 0.000 2.704 325 S HA 0.650 5.120 4.470 0.000 0.000 0.305 325 S C -2.561 171.761 174.600 -0.464 0.000 1.107 325 S CA -1.308 56.698 58.200 -0.322 0.000 0.993 325 S CB 1.323 64.430 63.200 -0.155 0.000 1.110 325 S HN 0.321 nan 8.310 nan 0.000 0.534 326 P HA 0.135 nan 4.420 nan 0.000 0.252 326 P C -0.441 176.627 177.300 -0.387 0.000 1.265 326 P CA 0.157 62.901 63.100 -0.592 0.000 0.775 326 P CB -0.275 30.995 31.700 -0.716 0.000 1.128 327 D N 0.837 121.037 120.400 -0.333 0.000 2.451 327 D HA -0.074 4.566 4.640 0.000 0.000 0.254 327 D C 0.985 177.272 176.300 -0.023 0.000 1.204 327 D CA 0.484 54.454 54.000 -0.051 0.000 0.896 327 D CB 0.776 41.524 40.800 -0.087 0.000 1.136 327 D HN 0.070 nan 8.370 nan 0.000 0.499 328 K N 3.016 123.497 120.400 0.135 0.000 2.103 328 K HA -0.182 4.138 4.320 0.000 0.000 0.207 328 K C 1.788 178.438 176.600 0.084 0.000 1.048 328 K CA 0.665 57.014 56.287 0.104 0.000 0.930 328 K CB 0.056 32.643 32.500 0.145 0.000 0.716 328 K HN 0.347 nan 8.250 nan 0.000 0.444 329 L N 1.387 122.682 121.223 0.120 0.000 2.027 329 L HA -0.124 4.216 4.340 0.000 0.000 0.206 329 L C 2.020 178.847 176.870 -0.072 0.000 1.074 329 L CA 1.295 56.201 54.840 0.110 0.000 0.745 329 L CB -0.329 41.880 42.059 0.251 0.000 0.898 329 L HN 0.184 nan 8.230 nan 0.000 0.433 330 L N -1.043 119.956 121.223 -0.374 0.000 2.012 330 L HA -0.256 4.084 4.340 0.000 0.000 0.210 330 L C 2.613 179.358 176.870 -0.209 0.000 1.073 330 L CA 1.511 55.974 54.840 -0.629 0.000 0.748 330 L CB -0.421 41.084 42.059 -0.923 0.000 0.891 330 L HN 0.442 nan 8.230 nan 0.000 0.431 331 Q N -0.365 119.363 119.800 -0.120 0.000 2.077 331 Q HA -0.221 4.120 4.340 0.000 0.000 0.206 331 Q C 2.020 178.045 176.000 0.042 0.000 0.989 331 Q CA 1.929 57.722 55.803 -0.016 0.000 0.853 331 Q CB -0.686 28.050 28.738 -0.005 0.000 0.907 331 Q HN 0.680 nan 8.270 nan 0.000 0.418 332 G N 0.885 109.714 108.800 0.048 0.000 2.418 332 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 332 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 332 G C 1.502 176.477 174.900 0.124 0.000 1.158 332 G CA 0.539 45.704 45.100 0.107 0.000 0.771 332 G HN 0.290 nan 8.290 nan 0.000 0.545 333 R N -0.045 120.489 120.500 0.057 0.000 2.152 333 R HA 0.070 4.410 4.340 0.000 0.000 0.232 333 R C 2.488 178.852 176.300 0.108 0.000 1.117 333 R CA 0.645 56.816 56.100 0.119 0.000 0.981 333 R CB -0.452 29.875 30.300 0.045 0.000 0.870 333 R HN 0.340 nan 8.270 nan 0.000 0.451 334 L N -0.235 121.027 121.223 0.066 0.000 2.187 334 L HA -0.191 4.149 4.340 0.000 0.000 0.213 334 L C 2.198 179.146 176.870 0.129 0.000 1.100 334 L CA 1.094 55.978 54.840 0.073 0.000 0.765 334 L CB -0.365 41.767 42.059 0.121 0.000 0.904 334 L HN 0.180 nan 8.230 nan 0.000 0.437 335 F N 0.498 120.469 119.950 0.034 0.000 2.243 335 F HA 0.130 4.657 4.527 0.000 0.000 0.287 335 F C 2.464 178.272 175.800 0.013 0.000 1.067 335 F CA 0.647 58.660 58.000 0.021 0.000 1.304 335 F CB -0.577 38.433 39.000 0.017 0.000 1.087 335 F HN -0.079 nan 8.300 nan 0.000 0.513 336 A N 0.425 123.028 122.820 -0.362 0.000 1.915 336 A HA -0.289 4.031 4.320 0.000 0.000 0.220 336 A C 2.106 179.386 177.584 -0.507 0.000 1.198 336 A CA 2.438 54.169 52.037 -0.512 0.000 0.647 336 A CB -1.760 17.103 19.000 -0.228 0.000 0.825 336 A HN 0.586 nan 8.150 nan 0.000 0.456 337 Y N -0.319 119.719 120.300 -0.437 0.000 2.133 337 Y HA -0.017 4.533 4.550 0.000 0.000 0.287 337 Y C 2.905 178.241 175.900 -0.939 0.000 1.134 337 Y CA 0.905 58.671 58.100 -0.556 0.000 1.133 337 Y CB -1.237 36.989 38.460 -0.390 0.000 0.987 337 Y HN 0.302 nan 8.280 nan 0.000 0.502 338 G N -0.571 107.936 108.800 -0.488 0.000 2.442 338 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 338 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 338 G C 1.289 175.991 174.900 -0.329 0.000 1.141 338 G CA 1.450 46.317 45.100 -0.388 0.000 0.763 338 G HN 0.442 nan 8.290 nan 0.000 0.554 339 D N 0.598 120.735 120.400 -0.438 0.000 2.117 339 D HA 0.054 4.694 4.640 0.000 0.000 0.198 339 D C 2.700 178.865 176.300 -0.225 0.000 0.982 339 D CA 1.448 55.228 54.000 -0.368 0.000 0.828 339 D CB -0.361 39.984 40.800 -0.758 0.000 0.967 339 D HN 0.228 nan 8.370 nan 0.000 0.464 340 A N -0.461 122.180 122.820 -0.299 0.000 1.902 340 A HA -0.211 4.109 4.320 0.000 0.000 0.217 340 A C 1.991 179.600 177.584 0.041 0.000 1.181 340 A CA 1.819 53.778 52.037 -0.130 0.000 0.623 340 A CB -1.159 17.716 19.000 -0.209 0.000 0.818 340 A HN 0.525 nan 8.150 nan 0.000 0.443 341 H N -0.778 118.266 119.070 -0.044 0.000 2.352 341 H HA -0.108 4.449 4.556 0.000 0.000 0.299 341 H C 2.394 177.713 175.328 -0.015 0.000 1.097 341 H CA 1.276 57.304 56.048 -0.033 0.000 1.311 341 H CB -0.049 29.694 29.762 -0.033 0.000 1.377 341 H HN 0.422 nan 8.280 nan 0.000 0.504 342 R N -0.279 120.298 120.500 0.128 0.000 2.120 342 R HA -0.149 4.191 4.340 0.000 0.000 0.234 342 R C 2.126 178.484 176.300 0.096 0.000 1.123 342 R CA 1.475 57.632 56.100 0.094 0.000 0.975 342 R CB -0.196 30.150 30.300 0.077 0.000 0.866 342 R HN 0.481 nan 8.270 nan 0.000 0.446 343 H N 0.557 119.636 119.070 0.015 0.000 2.355 343 H HA 0.059 4.615 4.556 0.000 0.000 0.303 343 H C 2.174 177.510 175.328 0.014 0.000 1.061 343 H CA 1.320 57.375 56.048 0.012 0.000 1.368 343 H CB 0.143 29.906 29.762 0.001 0.000 1.412 343 H HN -0.056 nan 8.280 nan 0.000 0.523 344 R N -0.185 120.249 120.500 -0.109 0.000 2.073 344 R HA -0.034 4.306 4.340 0.000 0.000 0.229 344 R C 1.291 177.510 176.300 -0.134 0.000 1.120 344 R CA 1.724 57.726 56.100 -0.163 0.000 0.967 344 R CB 0.142 30.437 30.300 -0.008 0.000 0.862 344 R HN 0.324 nan 8.270 nan 0.000 0.436 345 V N -1.533 118.333 119.914 -0.080 0.000 2.854 345 V HA 0.419 4.539 4.120 0.000 0.000 0.236 345 V C 0.747 176.806 176.094 -0.057 0.000 1.157 345 V CA 0.681 62.930 62.300 -0.085 0.000 1.187 345 V CB 0.854 32.608 31.823 -0.115 0.000 0.949 345 V HN 0.605 nan 8.190 nan 0.000 0.488 346 G N -1.193 107.595 108.800 -0.021 0.000 2.347 346 G HA2 0.408 4.368 3.960 0.000 0.000 0.321 346 G HA3 0.408 4.368 3.960 0.000 0.000 0.321 346 G C 0.269 175.192 174.900 0.038 0.000 1.412 346 G CA -0.011 45.089 45.100 0.001 0.000 0.990 346 G HN 0.454 nan 8.290 nan 0.000 0.637 347 A N -0.189 122.663 122.820 0.054 0.000 1.978 347 A HA 0.013 4.333 4.320 0.000 0.000 0.220 347 A C 1.551 179.215 177.584 0.133 0.000 1.170 347 A CA 2.018 54.109 52.037 0.091 0.000 0.636 347 A CB -0.236 18.814 19.000 0.083 0.000 0.810 347 A HN 0.585 nan 8.150 nan 0.000 0.448 348 N N -0.070 118.661 118.700 0.052 0.000 2.321 348 N HA 0.033 4.774 4.740 0.000 0.000 0.242 348 N C 1.235 176.605 175.510 -0.234 0.000 1.141 348 N CA 0.758 53.762 53.050 -0.077 0.000 0.864 348 N CB 0.366 38.797 38.487 -0.093 0.000 1.100 348 N HN 0.599 nan 8.380 nan 0.000 0.510 349 S N 0.653 116.304 115.700 -0.081 0.000 2.419 349 S HA -0.204 4.266 4.470 0.000 0.000 0.235 349 S C 1.706 176.199 174.600 -0.177 0.000 1.019 349 S CA 0.820 58.942 58.200 -0.131 0.000 0.982 349 S CB -0.694 62.447 63.200 -0.098 0.000 0.789 349 S HN 0.549 nan 8.310 nan 0.000 0.490 350 H N 0.836 119.852 119.070 -0.089 0.000 2.545 350 H HA 0.110 4.667 4.556 0.000 0.000 0.282 350 H C 1.460 176.735 175.328 -0.088 0.000 1.020 350 H CA 1.153 57.145 56.048 -0.093 0.000 1.243 350 H CB -0.523 29.206 29.762 -0.054 0.000 1.377 350 H HN 0.560 nan 8.280 nan 0.000 0.581 351 Q N 0.741 120.199 119.800 -0.570 0.000 2.424 351 Q HA 0.230 4.570 4.340 0.000 0.000 0.204 351 Q C 0.439 176.265 176.000 -0.290 0.000 0.933 351 Q CA -0.196 55.383 55.803 -0.374 0.000 0.929 351 Q CB 0.593 29.115 28.738 -0.361 0.000 1.037 351 Q HN 0.411 nan 8.270 nan 0.000 0.511 352 L N 1.666 122.727 121.223 -0.270 0.000 2.416 352 L HA 0.041 4.381 4.340 0.000 0.000 0.272 352 L C -1.539 175.182 176.870 -0.248 0.000 1.161 352 L CA -1.473 53.210 54.840 -0.261 0.000 0.845 352 L CB 0.189 42.105 42.059 -0.238 0.000 1.119 352 L HN -0.118 nan 8.230 nan 0.000 0.464 353 P HA -0.275 nan 4.420 nan 0.000 0.219 353 P C 1.601 178.761 177.300 -0.234 0.000 1.161 353 P CA 1.352 64.309 63.100 -0.237 0.000 0.909 353 P CB 0.167 31.729 31.700 -0.231 0.000 0.793 354 I N -1.120 119.285 120.570 -0.275 0.000 2.567 354 I HA -0.176 3.994 4.170 0.000 0.000 0.257 354 I C 1.245 177.224 176.117 -0.231 0.000 1.184 354 I CA 1.692 62.792 61.300 -0.333 0.000 1.451 354 I CB -0.547 37.144 38.000 -0.515 0.000 1.089 354 I HN -0.079 nan 8.210 nan 0.000 0.441 355 N N -0.122 118.449 118.700 -0.215 0.000 2.254 355 N HA 0.068 4.808 4.740 0.000 0.000 0.190 355 N C 0.265 175.744 175.510 -0.051 0.000 1.107 355 N CA 0.041 52.987 53.050 -0.173 0.000 0.869 355 N CB 0.064 38.414 38.487 -0.229 0.000 0.983 355 N HN 0.495 nan 8.380 nan 0.000 0.487 356 Q N 0.669 120.442 119.800 -0.045 0.000 2.395 356 Q HA 0.317 4.657 4.340 0.000 0.000 0.271 356 Q C -0.018 176.035 176.000 0.087 0.000 1.026 356 Q CA -0.034 55.765 55.803 -0.007 0.000 0.900 356 Q CB 0.795 29.491 28.738 -0.070 0.000 1.266 356 Q HN 0.194 nan 8.270 nan 0.000 0.430 357 A N 2.089 124.956 122.820 0.077 0.000 2.340 357 A HA 0.113 4.433 4.320 0.000 0.000 0.268 357 A C 0.720 178.360 177.584 0.093 0.000 1.100 357 A CA -0.327 51.778 52.037 0.113 0.000 0.803 357 A CB 0.760 19.796 19.000 0.061 0.000 1.043 357 A HN 0.921 nan 8.150 nan 0.000 0.488 358 K N 1.385 121.867 120.400 0.136 0.000 2.076 358 K HA 0.094 4.414 4.320 0.000 0.000 0.204 358 K C 0.953 177.581 176.600 0.047 0.000 1.051 358 K CA 1.055 57.381 56.287 0.066 0.000 0.949 358 K CB -0.161 32.401 32.500 0.103 0.000 0.726 358 K HN 0.842 nan 8.250 nan 0.000 0.443 359 A N 2.965 125.821 122.820 0.059 0.000 2.445 359 A HA 0.226 4.547 4.320 0.000 0.000 0.242 359 A C -2.247 175.351 177.584 0.024 0.000 1.075 359 A CA -1.223 50.837 52.037 0.039 0.000 0.777 359 A CB -0.234 18.790 19.000 0.040 0.000 1.013 359 A HN 0.289 nan 8.150 nan 0.000 0.493 360 P HA 0.175 nan 4.420 nan 0.000 0.266 360 P C -0.816 176.482 177.300 -0.002 0.000 1.195 360 P CA 0.092 63.194 63.100 0.003 0.000 0.768 360 P CB 0.628 32.327 31.700 -0.003 0.000 0.838 361 V N 4.668 124.579 119.914 -0.005 0.000 2.334 361 V HA 0.270 4.390 4.120 0.000 0.000 0.281 361 V C 0.054 176.122 176.094 -0.043 0.000 1.016 361 V CA -0.411 61.880 62.300 -0.016 0.000 0.832 361 V CB 0.761 32.590 31.823 0.009 0.000 0.999 361 V HN 0.535 nan 8.190 nan 0.000 0.439 362 N N 5.126 123.782 118.700 -0.072 0.000 2.531 362 N HA 0.481 5.221 4.740 0.000 0.000 0.268 362 N C -0.839 174.552 175.510 -0.198 0.000 1.023 362 N CA -0.292 52.679 53.050 -0.131 0.000 0.896 362 N CB 2.015 40.431 38.487 -0.119 0.000 1.233 362 N HN 0.693 nan 8.380 nan 0.000 0.512 363 N N 0.069 118.617 118.700 -0.254 0.000 3.038 363 N HA 0.408 5.148 4.740 0.000 0.000 0.307 363 N C -0.588 174.632 175.510 -0.483 0.000 1.441 363 N CA -0.461 52.420 53.050 -0.281 0.000 0.772 363 N CB 1.504 39.923 38.487 -0.113 0.000 1.651 363 N HN 0.304 nan 8.380 nan 0.000 0.593 364 Y N 0.063 120.358 120.300 -0.009 0.000 2.588 364 Y HA 0.259 4.809 4.550 0.000 0.000 0.247 364 Y C -0.043 175.866 175.900 0.013 0.000 1.157 364 Y CA -0.237 57.859 58.100 -0.005 0.000 1.215 364 Y CB 0.527 38.985 38.460 -0.003 0.000 1.245 364 Y HN 0.255 nan 8.280 nan 0.000 0.534 365 Q N 1.598 121.454 119.800 0.094 0.000 2.332 365 Q HA 0.246 4.586 4.340 0.000 0.000 0.263 365 Q C -0.303 175.741 176.000 0.075 0.000 0.979 365 Q CA 0.311 56.160 55.803 0.076 0.000 0.885 365 Q CB 0.866 29.621 28.738 0.028 0.000 1.218 365 Q HN -0.013 nan 8.270 nan 0.000 0.405 366 K N 1.946 122.395 120.400 0.082 0.000 2.509 366 K HA 0.300 4.620 4.320 0.000 0.000 0.266 366 K C -0.702 175.940 176.600 0.070 0.000 0.987 366 K CA -0.674 55.657 56.287 0.074 0.000 0.868 366 K CB 1.648 34.191 32.500 0.071 0.000 1.421 366 K HN 0.589 nan 8.250 nan 0.000 0.444 367 D N -0.015 120.420 120.400 0.059 0.000 3.245 367 D HA -0.236 4.404 4.640 0.000 0.000 0.196 367 D C 0.568 176.902 176.300 0.057 0.000 1.370 367 D CA 2.365 56.395 54.000 0.049 0.000 1.087 367 D CB -1.110 39.715 40.800 0.042 0.000 0.612 367 D HN 0.922 nan 8.370 nan 0.000 0.704 368 G N -0.268 108.561 108.800 0.049 0.000 2.707 368 G HA2 0.027 3.987 3.960 0.000 0.000 0.686 368 G HA3 0.027 3.987 3.960 0.000 0.000 0.686 368 G C -0.436 174.488 174.900 0.039 0.000 1.315 368 G CA 0.228 45.358 45.100 0.050 0.000 0.832 368 G HN 0.891 nan 8.290 nan 0.000 0.573 369 N N 0.415 119.136 118.700 0.035 0.000 2.458 369 N HA 0.344 5.084 4.740 0.000 0.000 0.258 369 N C 1.382 176.907 175.510 0.025 0.000 1.219 369 N CA 0.666 53.732 53.050 0.026 0.000 0.902 369 N CB -0.008 38.492 38.487 0.022 0.000 1.076 369 N HN 0.903 nan 8.380 nan 0.000 0.455 370 M N 0.266 119.883 119.600 0.027 0.000 2.212 370 M HA -0.256 4.224 4.480 0.000 0.000 0.193 370 M C -0.391 175.940 176.300 0.052 0.000 0.493 370 M CA 0.527 55.851 55.300 0.040 0.000 0.427 370 M CB -1.719 30.904 32.600 0.039 0.000 1.120 370 M HN 0.637 nan 8.290 nan 0.000 0.929 371 R N 0.442 120.966 120.500 0.041 0.000 2.291 371 R HA 0.215 4.555 4.340 0.000 0.000 0.333 371 R C 0.467 176.803 176.300 0.061 0.000 1.082 371 R CA 0.071 56.198 56.100 0.046 0.000 0.948 371 R CB -0.245 30.075 30.300 0.033 0.000 1.009 371 R HN 0.267 nan 8.270 nan 0.000 0.460 372 F N 2.987 122.904 119.950 -0.055 0.000 2.367 372 F HA 0.154 4.681 4.527 0.000 0.000 0.298 372 F C 0.303 176.080 175.800 -0.037 0.000 1.094 372 F CA 0.907 58.878 58.000 -0.048 0.000 1.409 372 F CB 0.353 39.314 39.000 -0.066 0.000 1.064 372 F HN 0.642 nan 8.300 nan 0.000 0.528 373 N N -0.282 118.484 118.700 0.111 0.000 2.519 373 N HA 0.087 4.827 4.740 0.000 0.000 0.291 373 N C -0.787 174.746 175.510 0.037 0.000 1.107 373 N CA -0.220 52.861 53.050 0.051 0.000 0.904 373 N CB 0.824 39.393 38.487 0.137 0.000 1.500 373 N HN 0.130 nan 8.380 nan 0.000 0.510 374 N N 2.078 120.779 118.700 0.002 0.000 2.220 374 N HA 0.195 4.935 4.740 0.000 0.000 0.195 374 N C 0.627 176.136 175.510 -0.002 0.000 1.123 374 N CA 0.422 53.477 53.050 0.009 0.000 0.874 374 N CB 0.542 39.029 38.487 0.001 0.000 0.995 374 N HN 0.787 nan 8.380 nan 0.000 0.498 375 G N 0.969 109.763 108.800 -0.011 0.000 2.660 375 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 375 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 375 G C -0.062 174.823 174.900 -0.025 0.000 1.345 375 G CA -0.234 44.854 45.100 -0.019 0.000 0.877 375 G HN 0.224 nan 8.290 nan 0.000 0.549 376 N N -0.390 118.292 118.700 -0.029 0.000 2.545 376 N HA 0.213 4.953 4.740 0.000 0.000 0.190 376 N C 1.413 176.902 175.510 -0.035 0.000 1.043 376 N CA 1.005 54.037 53.050 -0.030 0.000 0.879 376 N CB 0.132 38.602 38.487 -0.029 0.000 1.210 376 N HN 0.746 nan 8.380 nan 0.000 0.437 377 S N 0.862 116.534 115.700 -0.046 0.000 2.561 377 S HA -0.050 4.420 4.470 0.000 0.000 0.294 377 S C 0.995 175.563 174.600 -0.054 0.000 1.294 377 S CA 0.291 58.452 58.200 -0.064 0.000 1.055 377 S CB 0.379 63.533 63.200 -0.078 0.000 0.819 377 S HN 0.197 nan 8.310 nan 0.000 0.503 378 E N 2.418 122.569 120.200 -0.082 0.000 2.447 378 E HA 0.118 4.468 4.350 0.000 0.000 0.195 378 E C -0.326 176.243 176.600 -0.053 0.000 1.028 378 E CA 0.277 56.645 56.400 -0.054 0.000 0.876 378 E CB 0.240 29.902 29.700 -0.063 0.000 0.885 378 E HN 0.574 nan 8.360 nan 0.000 0.500 379 I N 2.598 123.086 120.570 -0.136 0.000 2.287 379 I HA 0.057 4.227 4.170 0.000 0.000 0.290 379 I C 0.493 176.588 176.117 -0.037 0.000 1.069 379 I CA -0.038 61.141 61.300 -0.202 0.000 1.237 379 I CB 0.480 38.205 38.000 -0.458 0.000 1.418 379 I HN 0.039 nan 8.210 nan 0.000 0.481 380 N N 5.938 124.680 118.700 0.071 0.000 2.338 380 N HA 0.139 4.879 4.740 0.000 0.000 0.251 380 N C -0.674 174.943 175.510 0.179 0.000 1.199 380 N CA -0.549 52.643 53.050 0.236 0.000 0.879 380 N CB 0.507 39.104 38.487 0.184 0.000 1.159 380 N HN 0.508 nan 8.380 nan 0.000 0.514 381 Y N -1.953 118.276 120.300 -0.119 0.000 2.562 381 Y HA 0.687 5.237 4.550 0.000 0.000 0.345 381 Y C -1.163 174.340 175.900 -0.662 0.000 1.045 381 Y CA -1.266 56.630 58.100 -0.341 0.000 1.028 381 Y CB 1.597 39.974 38.460 -0.138 0.000 1.297 381 Y HN -0.167 nan 8.280 nan 0.000 0.463 382 E N 2.577 122.446 120.200 -0.551 0.000 2.321 382 E HA 0.447 4.797 4.350 0.000 0.000 0.278 382 E C -2.939 173.589 176.600 -0.120 0.000 0.902 382 E CA -1.948 54.174 56.400 -0.464 0.000 0.758 382 E CB 2.244 31.509 29.700 -0.725 0.000 1.213 382 E HN 0.769 nan 8.360 nan 0.000 0.426 383 P HA 0.329 nan 4.420 nan 0.000 0.272 383 P C -0.968 176.387 177.300 0.092 0.000 1.223 383 P CA -0.195 62.910 63.100 0.007 0.000 0.784 383 P CB 0.497 32.216 31.700 0.031 0.000 0.923 384 N N -2.155 116.583 118.700 0.063 0.000 2.853 384 N HA 0.341 5.081 4.740 0.000 0.000 0.258 384 N C -0.695 174.878 175.510 0.105 0.000 1.444 384 N CA -0.932 52.219 53.050 0.169 0.000 0.837 384 N CB 0.528 38.983 38.487 -0.053 0.000 1.489 384 N HN 0.023 nan 8.380 nan 0.000 0.529 385 S N -0.759 114.953 115.700 0.020 0.000 2.618 385 S HA 0.205 4.675 4.470 0.000 0.000 0.242 385 S C -1.048 173.278 174.600 -0.457 0.000 0.972 385 S CA -0.237 57.819 58.200 -0.240 0.000 1.004 385 S CB -0.905 62.102 63.200 -0.322 0.000 0.778 385 S HN 0.448 nan 8.310 nan 0.000 0.459 386 Y N 0.785 121.088 120.300 0.004 0.000 2.575 386 Y HA 0.289 4.839 4.550 0.000 0.000 0.326 386 Y C 1.549 177.453 175.900 0.006 0.000 0.979 386 Y CA -1.068 57.034 58.100 0.003 0.000 1.286 386 Y CB 0.005 38.461 38.460 -0.008 0.000 1.093 386 Y HN -0.027 nan 8.280 nan 0.000 0.501 387 T N 0.681 115.285 114.554 0.084 0.000 2.760 387 T HA -0.285 4.066 4.350 0.000 0.000 0.269 387 T C 1.497 176.240 174.700 0.072 0.000 1.047 387 T CA 2.324 64.460 62.100 0.060 0.000 1.139 387 T CB -0.016 68.871 68.868 0.031 0.000 0.855 387 T HN 0.750 nan 8.240 nan 0.000 0.471 388 E N 1.557 121.811 120.200 0.089 0.000 2.153 388 E HA -0.051 4.299 4.350 0.000 0.000 0.194 388 E C 1.294 177.925 176.600 0.051 0.000 0.988 388 E CA 0.943 57.382 56.400 0.064 0.000 0.811 388 E CB -0.698 29.042 29.700 0.066 0.000 0.746 388 E HN 0.586 nan 8.360 nan 0.000 0.466 389 T N 0.183 114.785 114.554 0.081 0.000 2.898 389 T HA 0.178 4.528 4.350 0.000 0.000 0.301 389 T C -2.149 172.592 174.700 0.069 0.000 1.049 389 T CA -1.934 60.206 62.100 0.065 0.000 1.095 389 T CB 0.599 69.553 68.868 0.143 0.000 0.976 389 T HN -0.116 nan 8.240 nan 0.000 0.539 390 P HA 0.145 nan 4.420 nan 0.000 0.262 390 P C -0.628 176.747 177.300 0.126 0.000 1.182 390 P CA 0.075 63.169 63.100 -0.010 0.000 0.761 390 P CB 0.392 31.982 31.700 -0.183 0.000 0.795 391 K N 2.002 122.455 120.400 0.087 0.000 2.395 391 K HA 0.250 4.570 4.320 0.000 0.000 0.247 391 K C 0.454 177.097 176.600 0.071 0.000 0.973 391 K CA -0.880 55.466 56.287 0.098 0.000 0.828 391 K CB 2.097 34.639 32.500 0.069 0.000 1.272 391 K HN 0.537 nan 8.250 nan 0.000 0.439 392 E N 0.532 120.773 120.200 0.069 0.000 2.418 392 E HA -0.023 4.327 4.350 0.000 0.000 0.261 392 E C -0.741 175.880 176.600 0.036 0.000 1.070 392 E CA -0.074 56.357 56.400 0.052 0.000 0.931 392 E CB 0.435 30.163 29.700 0.047 0.000 0.954 392 E HN 0.310 nan 8.360 nan 0.000 0.439 393 D N 2.621 123.039 120.400 0.030 0.000 2.462 393 D HA 0.237 4.877 4.640 0.000 0.000 0.249 393 D C -1.969 174.342 176.300 0.018 0.000 1.117 393 D CA -2.784 51.229 54.000 0.021 0.000 0.900 393 D CB 1.377 42.188 40.800 0.018 0.000 1.039 393 D HN 0.132 nan 8.370 nan 0.000 0.516 394 P HA -0.142 nan 4.420 nan 0.000 0.218 394 P C 1.330 178.636 177.300 0.009 0.000 1.146 394 P CA 1.036 64.144 63.100 0.013 0.000 0.820 394 P CB 0.334 32.041 31.700 0.011 0.000 0.778 395 T N -1.169 113.390 114.554 0.007 0.000 2.849 395 T HA -0.118 4.232 4.350 0.000 0.000 0.270 395 T C 1.612 176.312 174.700 0.001 0.000 1.066 395 T CA 1.457 63.559 62.100 0.003 0.000 1.130 395 T CB -0.583 68.286 68.868 0.002 0.000 0.864 395 T HN 0.098 nan 8.240 nan 0.000 0.481 396 A N 0.360 123.183 122.820 0.006 0.000 2.251 396 A HA 0.249 4.569 4.320 0.000 0.000 0.209 396 A C 0.902 178.490 177.584 0.007 0.000 1.187 396 A CA -0.002 52.039 52.037 0.006 0.000 0.823 396 A CB -0.110 18.899 19.000 0.015 0.000 0.846 396 A HN 0.364 nan 8.150 nan 0.000 0.486 397 K N 0.793 121.197 120.400 0.007 0.000 2.485 397 K HA 0.204 4.524 4.320 0.000 0.000 0.277 397 K C 0.430 177.031 176.600 0.000 0.000 0.990 397 K CA 0.126 56.417 56.287 0.008 0.000 0.994 397 K CB 0.371 32.875 32.500 0.007 0.000 0.906 397 K HN 0.608 nan 8.250 nan 0.000 0.488 398 I N -0.801 119.770 120.570 0.002 0.000 3.004 398 I HA 0.090 4.260 4.170 0.000 0.000 0.287 398 I C 0.280 176.400 176.117 0.005 0.000 1.144 398 I CA -0.622 60.672 61.300 -0.009 0.000 1.353 398 I CB 1.096 39.094 38.000 -0.003 0.000 1.417 398 I HN 0.503 nan 8.210 nan 0.000 0.602 399 S N 3.237 118.933 115.700 -0.006 0.000 2.531 399 S HA 0.261 4.732 4.470 0.000 0.000 0.279 399 S C 0.220 174.872 174.600 0.086 0.000 1.305 399 S CA -0.484 57.720 58.200 0.006 0.000 1.058 399 S CB 0.584 63.755 63.200 -0.049 0.000 0.899 399 S HN 0.870 nan 8.310 nan 0.000 0.493 400 S N 2.601 118.338 115.700 0.062 0.000 2.580 400 S HA 0.682 5.152 4.470 0.000 0.000 0.274 400 S C -0.355 174.332 174.600 0.145 0.000 1.329 400 S CA -0.865 57.368 58.200 0.055 0.000 1.036 400 S CB -0.232 62.958 63.200 -0.018 0.000 0.919 400 S HN 0.988 nan 8.310 nan 0.000 0.515 401 F N -1.444 118.470 119.950 -0.060 0.000 2.613 401 F HA 0.679 5.206 4.527 0.000 0.000 0.314 401 F C -0.430 175.372 175.800 0.003 0.000 1.075 401 F CA -1.485 56.484 58.000 -0.052 0.000 0.945 401 F CB 0.964 39.905 39.000 -0.099 0.000 1.310 401 F HN 0.677 nan 8.300 nan 0.000 0.467 402 E N 1.266 121.562 120.200 0.161 0.000 2.354 402 E HA 0.460 4.810 4.350 0.000 0.000 0.269 402 E C -1.510 175.114 176.600 0.040 0.000 1.036 402 E CA -0.596 55.840 56.400 0.060 0.000 0.876 402 E CB 1.617 31.392 29.700 0.125 0.000 1.009 402 E HN 0.698 nan 8.360 nan 0.000 0.416 403 V N 3.641 123.528 119.914 -0.045 0.000 2.628 403 V HA 0.454 4.574 4.120 0.000 0.000 0.306 403 V C -0.870 175.222 176.094 -0.002 0.000 1.045 403 V CA -0.306 61.974 62.300 -0.033 0.000 0.905 403 V CB 1.845 33.605 31.823 -0.104 0.000 0.997 403 V HN 0.878 nan 8.190 nan 0.000 0.436 404 E N 2.849 123.052 120.200 0.006 0.000 2.393 404 E HA 0.678 5.028 4.350 0.000 0.000 0.273 404 E C 0.083 176.682 176.600 -0.002 0.000 0.918 404 E CA 0.131 56.535 56.400 0.007 0.000 0.773 404 E CB 2.151 31.861 29.700 0.016 0.000 1.275 404 E HN 1.294 nan 8.360 nan 0.000 0.451 405 G N 1.961 110.771 108.800 0.017 0.000 2.539 405 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 405 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 405 G C -0.626 174.321 174.900 0.078 0.000 1.233 405 G CA -0.243 44.885 45.100 0.047 0.000 0.936 405 G HN 0.528 nan 8.290 nan 0.000 0.571 406 N N -0.721 118.076 118.700 0.161 0.000 2.430 406 N HA 0.552 5.292 4.740 0.000 0.000 0.298 406 N C 0.046 175.692 175.510 0.226 0.000 1.130 406 N CA -0.456 52.691 53.050 0.161 0.000 0.894 406 N CB 1.858 40.425 38.487 0.134 0.000 1.209 406 N HN 0.547 nan 8.380 nan 0.000 0.503 407 V N 0.709 120.701 119.914 0.129 0.000 2.572 407 V HA 0.590 4.710 4.120 0.000 0.000 0.291 407 V C 0.991 177.145 176.094 0.100 0.000 1.039 407 V CA 0.560 62.933 62.300 0.123 0.000 1.055 407 V CB 0.463 32.318 31.823 0.053 0.000 0.969 407 V HN 0.905 nan 8.190 nan 0.000 0.482 408 G N 4.293 113.165 108.800 0.119 0.000 2.342 408 G HA2 0.196 4.156 3.960 0.000 0.000 0.297 408 G HA3 0.196 4.156 3.960 0.000 0.000 0.297 408 G C -1.326 173.505 174.900 -0.115 0.000 1.313 408 G CA -0.837 44.197 45.100 -0.109 0.000 0.830 408 G HN 0.447 nan 8.290 nan 0.000 0.506 409 N N 0.823 119.372 118.700 -0.251 0.000 2.678 409 N HA 0.354 5.094 4.740 0.000 0.000 0.231 409 N C -1.286 174.093 175.510 -0.218 0.000 1.038 409 N CA 0.021 52.988 53.050 -0.138 0.000 0.932 409 N CB 0.991 39.421 38.487 -0.095 0.000 1.176 409 N HN 0.334 nan 8.380 nan 0.000 0.511 410 Y N 0.162 120.427 120.300 -0.059 0.000 2.334 410 Y HA 0.246 4.796 4.550 0.000 0.000 0.328 410 Y C 1.123 176.956 175.900 -0.112 0.000 1.130 410 Y CA -0.322 57.735 58.100 -0.073 0.000 1.163 410 Y CB 1.208 39.619 38.460 -0.082 0.000 1.207 410 Y HN 0.193 nan 8.280 nan 0.000 0.471 411 S N 1.105 116.859 115.700 0.090 0.000 2.687 411 S HA 0.440 4.910 4.470 0.000 0.000 0.283 411 S C -1.025 173.618 174.600 0.072 0.000 1.170 411 S CA -0.670 57.563 58.200 0.055 0.000 1.008 411 S CB 0.682 63.935 63.200 0.088 0.000 1.026 411 S HN 0.415 nan 8.310 nan 0.000 0.541 412 Y N 1.323 121.692 120.300 0.115 0.000 2.518 412 Y HA 0.340 4.890 4.550 0.000 0.000 0.332 412 Y C 1.004 176.940 175.900 0.060 0.000 1.276 412 Y CA -1.332 56.823 58.100 0.092 0.000 1.418 412 Y CB 0.347 38.867 38.460 0.101 0.000 1.527 412 Y HN 0.721 nan 8.280 nan 0.000 0.549 413 N N 0.118 118.974 118.700 0.259 0.000 2.273 413 N HA -0.088 4.652 4.740 0.000 0.000 0.227 413 N C -0.177 175.282 175.510 -0.085 0.000 1.292 413 N CA 0.643 53.720 53.050 0.045 0.000 0.875 413 N CB 0.325 38.792 38.487 -0.033 0.000 1.105 413 N HN 0.564 nan 8.380 nan 0.000 0.434 414 Q N -0.236 119.420 119.800 -0.240 0.000 2.139 414 Q HA 0.046 4.386 4.340 0.000 0.000 0.219 414 Q C -0.914 174.627 176.000 -0.766 0.000 0.805 414 Q CA -0.125 55.325 55.803 -0.589 0.000 1.024 414 Q CB 0.440 29.067 28.738 -0.184 0.000 1.163 414 Q HN 0.614 nan 8.270 nan 0.000 0.485 415 D N 0.521 120.638 120.400 -0.471 0.000 2.671 415 D HA -0.044 4.596 4.640 0.000 0.000 0.228 415 D C 0.641 176.719 176.300 -0.370 0.000 1.102 415 D CA 0.280 54.114 54.000 -0.276 0.000 1.044 415 D CB 0.078 40.794 40.800 -0.140 0.000 1.113 415 D HN 0.158 nan 8.370 nan 0.000 0.480 416 H N 1.324 120.113 119.070 -0.468 0.000 2.548 416 H HA 0.059 4.615 4.556 0.000 0.000 0.265 416 H C 0.648 175.462 175.328 -0.857 0.000 0.969 416 H CA 0.391 55.986 56.048 -0.755 0.000 1.155 416 H CB 0.163 29.287 29.762 -1.063 0.000 1.394 416 H HN 0.443 nan 8.280 nan 0.000 0.570 417 F N -0.284 119.675 119.950 0.016 0.000 2.602 417 F HA 0.091 4.618 4.527 0.000 0.000 0.284 417 F C 2.372 178.147 175.800 -0.043 0.000 1.111 417 F CA 0.213 58.206 58.000 -0.011 0.000 1.405 417 F CB -0.398 38.596 39.000 -0.011 0.000 1.121 417 F HN -0.118 nan 8.300 nan 0.000 0.603 418 T N 0.545 115.161 114.554 0.102 0.000 2.607 418 T HA -0.248 4.102 4.350 0.000 0.000 0.267 418 T C 1.876 176.544 174.700 -0.054 0.000 1.049 418 T CA 1.967 64.084 62.100 0.028 0.000 1.162 418 T CB -0.451 68.418 68.868 0.002 0.000 0.863 418 T HN 0.309 nan 8.240 nan 0.000 0.424 419 Q N 0.467 120.161 119.800 -0.176 0.000 2.167 419 Q HA 0.037 4.378 4.340 0.000 0.000 0.202 419 Q C 2.715 178.431 176.000 -0.474 0.000 0.970 419 Q CA 1.200 56.791 55.803 -0.354 0.000 0.855 419 Q CB -0.298 28.120 28.738 -0.534 0.000 0.911 419 Q HN 0.573 nan 8.270 nan 0.000 0.438 420 A N 1.551 124.153 122.820 -0.364 0.000 1.930 420 A HA -0.212 4.108 4.320 0.000 0.000 0.217 420 A C 1.857 179.512 177.584 0.118 0.000 1.175 420 A CA 1.663 53.652 52.037 -0.081 0.000 0.627 420 A CB -0.565 18.486 19.000 0.084 0.000 0.815 420 A HN 0.340 nan 8.150 nan 0.000 0.443 421 N N 0.339 119.105 118.700 0.110 0.000 2.142 421 N HA -0.060 4.681 4.740 0.000 0.000 0.186 421 N C 1.737 177.334 175.510 0.146 0.000 1.023 421 N CA 1.833 54.982 53.050 0.165 0.000 0.852 421 N CB -0.370 38.191 38.487 0.123 0.000 0.998 421 N HN 0.327 nan 8.380 nan 0.000 0.424 422 A N 0.446 123.303 122.820 0.063 0.000 1.908 422 A HA -0.116 4.205 4.320 0.000 0.000 0.218 422 A C 2.154 179.777 177.584 0.066 0.000 1.181 422 A CA 1.504 53.571 52.037 0.049 0.000 0.627 422 A CB -0.982 18.023 19.000 0.008 0.000 0.818 422 A HN 0.418 nan 8.150 nan 0.000 0.445 423 L N -1.615 119.654 121.223 0.077 0.000 2.017 423 L HA -0.135 4.206 4.340 0.000 0.000 0.208 423 L C 2.301 179.219 176.870 0.080 0.000 1.073 423 L CA 2.481 57.379 54.840 0.097 0.000 0.745 423 L CB -1.088 41.066 42.059 0.158 0.000 0.894 423 L HN 0.512 nan 8.230 nan 0.000 0.432 424 Y N 0.522 120.813 120.300 -0.014 0.000 2.207 424 Y HA -0.274 4.276 4.550 0.000 0.000 0.287 424 Y C 2.261 178.113 175.900 -0.079 0.000 1.156 424 Y CA 2.157 60.194 58.100 -0.106 0.000 1.182 424 Y CB -0.263 38.106 38.460 -0.152 0.000 0.979 424 Y HN 0.385 nan 8.280 nan 0.000 0.521 425 N N 0.151 118.887 118.700 0.060 0.000 2.396 425 N HA -0.076 4.664 4.740 0.000 0.000 0.180 425 N C 1.595 177.062 175.510 -0.070 0.000 1.028 425 N CA 1.163 54.206 53.050 -0.011 0.000 0.893 425 N CB -0.167 38.361 38.487 0.069 0.000 0.967 425 N HN 0.437 nan 8.380 nan 0.000 0.440 426 L N 0.463 121.656 121.223 -0.051 0.000 2.418 426 L HA 0.136 4.476 4.340 0.000 0.000 0.218 426 L C 0.488 177.316 176.870 -0.071 0.000 1.125 426 L CA 0.077 54.893 54.840 -0.040 0.000 0.835 426 L CB -0.067 41.992 42.059 0.001 0.000 0.953 426 L HN -0.020 nan 8.230 nan 0.000 0.454 427 L N 2.390 123.533 121.223 -0.135 0.000 2.410 427 L HA 0.164 4.504 4.340 0.000 0.000 0.273 427 L C -1.823 174.955 176.870 -0.153 0.000 1.152 427 L CA -1.744 53.009 54.840 -0.146 0.000 0.855 427 L CB 0.014 41.946 42.059 -0.213 0.000 1.129 427 L HN -0.138 nan 8.230 nan 0.000 0.463 428 P HA 0.025 nan 4.420 nan 0.000 0.272 428 P C 0.640 177.878 177.300 -0.104 0.000 1.223 428 P CA -0.340 62.710 63.100 -0.084 0.000 0.784 428 P CB 0.998 32.669 31.700 -0.050 0.000 0.923 429 S N 2.166 117.811 115.700 -0.092 0.000 2.381 429 S HA -0.290 4.180 4.470 0.000 0.000 0.230 429 S C 1.603 176.157 174.600 -0.076 0.000 1.052 429 S CA 1.799 59.945 58.200 -0.090 0.000 1.068 429 S CB -1.166 61.997 63.200 -0.061 0.000 0.918 429 S HN 0.668 nan 8.310 nan 0.000 0.448 430 E N 1.856 122.023 120.200 -0.056 0.000 2.110 430 E HA -0.213 4.137 4.350 0.000 0.000 0.193 430 E C 2.010 178.583 176.600 -0.045 0.000 0.988 430 E CA 1.568 57.943 56.400 -0.041 0.000 0.804 430 E CB -0.597 29.086 29.700 -0.029 0.000 0.745 430 E HN 0.850 nan 8.360 nan 0.000 0.458 431 E N 1.207 121.374 120.200 -0.056 0.000 2.216 431 E HA -0.091 4.259 4.350 0.000 0.000 0.192 431 E C 1.991 178.542 176.600 -0.080 0.000 0.988 431 E CA 0.577 56.945 56.400 -0.052 0.000 0.834 431 E CB 0.160 29.832 29.700 -0.047 0.000 0.772 431 E HN 0.181 nan 8.360 nan 0.000 0.479 432 K N 0.364 120.685 120.400 -0.132 0.000 2.057 432 K HA -0.182 4.138 4.320 0.000 0.000 0.206 432 K C 2.099 178.641 176.600 -0.097 0.000 1.050 432 K CA 1.374 57.550 56.287 -0.185 0.000 0.935 432 K CB -0.033 32.295 32.500 -0.286 0.000 0.715 432 K HN 0.022 nan 8.250 nan 0.000 0.439 433 E N 1.278 121.438 120.200 -0.066 0.000 2.110 433 E HA -0.159 4.191 4.350 0.000 0.000 0.193 433 E C 1.612 178.202 176.600 -0.015 0.000 0.988 433 E CA 1.307 57.688 56.400 -0.032 0.000 0.804 433 E CB 0.029 29.714 29.700 -0.025 0.000 0.745 433 E HN 0.190 nan 8.360 nan 0.000 0.458 434 N N 0.415 119.106 118.700 -0.015 0.000 2.142 434 N HA -0.142 4.598 4.740 0.000 0.000 0.186 434 N C 1.793 177.316 175.510 0.021 0.000 1.023 434 N CA 0.851 53.905 53.050 0.007 0.000 0.852 434 N CB -0.472 38.020 38.487 0.009 0.000 0.998 434 N HN 0.233 nan 8.380 nan 0.000 0.424 435 L N 1.095 122.321 121.223 0.005 0.000 1.989 435 L HA -0.159 4.181 4.340 0.000 0.000 0.211 435 L C 1.741 178.635 176.870 0.041 0.000 1.071 435 L CA 1.565 56.420 54.840 0.026 0.000 0.749 435 L CB -0.423 41.620 42.059 -0.027 0.000 0.890 435 L HN 0.024 nan 8.230 nan 0.000 0.431 436 I N 0.547 121.126 120.570 0.014 0.000 2.179 436 I HA -0.278 3.892 4.170 0.000 0.000 0.242 436 I C 2.334 178.460 176.117 0.015 0.000 1.088 436 I CA 1.212 62.520 61.300 0.014 0.000 1.357 436 I CB -1.764 36.244 38.000 0.013 0.000 1.051 436 I HN 0.389 nan 8.210 nan 0.000 0.409 437 N N 1.420 120.133 118.700 0.021 0.000 2.166 437 N HA -0.150 4.591 4.740 0.000 0.000 0.186 437 N C 1.538 177.080 175.510 0.052 0.000 1.019 437 N CA 0.995 54.061 53.050 0.027 0.000 0.856 437 N CB -0.434 38.066 38.487 0.022 0.000 0.993 437 N HN 0.411 nan 8.380 nan 0.000 0.426 438 N N 1.265 120.010 118.700 0.075 0.000 2.120 438 N HA -0.029 4.711 4.740 0.000 0.000 0.188 438 N C 1.956 177.567 175.510 0.169 0.000 1.024 438 N CA 0.569 53.692 53.050 0.122 0.000 0.852 438 N CB -0.261 38.309 38.487 0.139 0.000 1.003 438 N HN 0.309 nan 8.380 nan 0.000 0.424 439 I N 1.105 121.765 120.570 0.149 0.000 2.202 439 I HA -0.215 3.955 4.170 0.000 0.000 0.242 439 I C 2.349 178.484 176.117 0.031 0.000 1.091 439 I CA 0.914 62.308 61.300 0.158 0.000 1.368 439 I CB -0.341 37.672 38.000 0.020 0.000 1.058 439 I HN 0.046 nan 8.210 nan 0.000 0.410 440 A N 0.922 123.737 122.820 -0.007 0.000 1.883 440 A HA -0.232 4.088 4.320 0.000 0.000 0.217 440 A C 2.547 180.130 177.584 -0.001 0.000 1.186 440 A CA 2.079 54.095 52.037 -0.034 0.000 0.624 440 A CB -0.943 18.045 19.000 -0.020 0.000 0.822 440 A HN 0.447 nan 8.150 nan 0.000 0.444 441 A N -1.192 121.656 122.820 0.046 0.000 1.978 441 A HA -0.090 4.230 4.320 0.000 0.000 0.220 441 A C 2.439 180.085 177.584 0.103 0.000 1.170 441 A CA 2.330 54.407 52.037 0.066 0.000 0.636 441 A CB -0.687 18.361 19.000 0.079 0.000 0.810 441 A HN 0.564 nan 8.150 nan 0.000 0.448 442 S N -1.173 114.629 115.700 0.171 0.000 2.339 442 S HA -0.009 4.461 4.470 0.000 0.000 0.213 442 S C 1.854 176.567 174.600 0.188 0.000 1.033 442 S CA 0.915 59.304 58.200 0.314 0.000 0.950 442 S CB -0.418 63.151 63.200 0.614 0.000 0.893 442 S HN 0.446 nan 8.310 nan 0.000 0.492 443 L N 2.274 123.386 121.223 -0.186 0.000 2.127 443 L HA 0.132 4.472 4.340 0.000 0.000 0.211 443 L C 2.125 178.826 176.870 -0.281 0.000 1.089 443 L CA 2.131 56.524 54.840 -0.745 0.000 0.757 443 L CB -1.268 40.169 42.059 -1.037 0.000 0.899 443 L HN 0.430 nan 8.230 nan 0.000 0.434 444 G N -1.504 107.217 108.800 -0.133 0.000 2.498 444 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 444 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 444 G C 1.381 176.268 174.900 -0.021 0.000 1.119 444 G CA 0.573 45.634 45.100 -0.064 0.000 0.766 444 G HN 0.579 nan 8.290 nan 0.000 0.552 445 Q N -0.354 119.453 119.800 0.012 0.000 2.432 445 Q HA 0.149 4.489 4.340 0.000 0.000 0.205 445 Q C 0.533 176.561 176.000 0.045 0.000 0.945 445 Q CA -0.284 55.544 55.803 0.041 0.000 0.924 445 Q CB 0.561 29.345 28.738 0.076 0.000 1.016 445 Q HN 0.308 nan 8.270 nan 0.000 0.503 446 V N 1.995 121.930 119.914 0.035 0.000 2.740 446 V HA -0.058 4.062 4.120 0.000 0.000 0.303 446 V C 1.147 177.258 176.094 0.028 0.000 1.054 446 V CA 0.453 62.784 62.300 0.051 0.000 1.106 446 V CB 1.054 32.906 31.823 0.047 0.000 0.957 446 V HN 0.208 nan 8.190 nan 0.000 0.486 447 K N 1.974 122.396 120.400 0.037 0.000 2.168 447 K HA 0.067 4.388 4.320 0.000 0.000 0.201 447 K C 0.941 177.556 176.600 0.025 0.000 1.049 447 K CA 0.070 56.372 56.287 0.026 0.000 0.974 447 K CB -0.114 32.402 32.500 0.027 0.000 0.792 447 K HN 0.569 nan 8.250 nan 0.000 0.463 448 N N 3.185 121.906 118.700 0.036 0.000 2.412 448 N HA -0.053 4.687 4.740 0.000 0.000 0.279 448 N C 0.637 176.163 175.510 0.025 0.000 1.287 448 N CA 0.445 53.517 53.050 0.035 0.000 0.948 448 N CB 0.790 39.309 38.487 0.052 0.000 1.255 448 N HN 0.151 nan 8.380 nan 0.000 0.485 449 Q N 2.135 121.944 119.800 0.016 0.000 2.234 449 Q HA -0.157 4.184 4.340 0.000 0.000 0.206 449 Q C 1.014 177.017 176.000 0.005 0.000 0.980 449 Q CA 1.345 57.152 55.803 0.006 0.000 0.869 449 Q CB 0.187 28.927 28.738 0.004 0.000 0.912 449 Q HN 0.686 nan 8.270 nan 0.000 0.436 450 E N 0.242 120.450 120.200 0.013 0.000 2.150 450 E HA -0.146 4.205 4.350 0.000 0.000 0.193 450 E C 1.826 178.427 176.600 0.002 0.000 0.985 450 E CA 0.708 57.114 56.400 0.010 0.000 0.814 450 E CB 0.015 29.729 29.700 0.024 0.000 0.752 450 E HN 0.419 nan 8.360 nan 0.000 0.466 451 I N 0.840 121.421 120.570 0.018 0.000 2.286 451 I HA -0.229 3.941 4.170 0.000 0.000 0.245 451 I C 2.310 178.433 176.117 0.010 0.000 1.104 451 I CA 0.870 62.184 61.300 0.023 0.000 1.397 451 I CB -0.127 37.922 38.000 0.082 0.000 1.072 451 I HN 0.090 nan 8.210 nan 0.000 0.417 452 I N 0.901 121.469 120.570 -0.004 0.000 2.226 452 I HA -0.292 3.878 4.170 0.000 0.000 0.245 452 I C 2.828 178.927 176.117 -0.031 0.000 1.100 452 I CA 1.393 62.669 61.300 -0.039 0.000 1.374 452 I CB -0.515 37.456 38.000 -0.050 0.000 1.057 452 I HN 0.182 nan 8.210 nan 0.000 0.413 453 A N 0.822 123.628 122.820 -0.023 0.000 1.877 453 A HA -0.251 4.069 4.320 0.000 0.000 0.216 453 A C 2.463 180.027 177.584 -0.034 0.000 1.186 453 A CA 1.802 53.825 52.037 -0.023 0.000 0.620 453 A CB -0.687 18.303 19.000 -0.017 0.000 0.822 453 A HN 0.349 nan 8.150 nan 0.000 0.443 454 R N -0.900 119.572 120.500 -0.046 0.000 2.091 454 R HA -0.237 4.103 4.340 0.000 0.000 0.238 454 R C 2.388 178.637 176.300 -0.085 0.000 1.136 454 R CA 2.054 58.109 56.100 -0.074 0.000 0.959 454 R CB -0.264 29.961 30.300 -0.125 0.000 0.856 454 R HN 0.543 nan 8.270 nan 0.000 0.437 455 Q N 0.744 120.503 119.800 -0.068 0.000 2.079 455 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 455 Q C 1.947 177.866 176.000 -0.136 0.000 0.974 455 Q CA 1.738 57.476 55.803 -0.108 0.000 0.840 455 Q CB -0.177 28.562 28.738 0.002 0.000 0.898 455 Q HN 0.481 nan 8.270 nan 0.000 0.430 456 I N 0.654 121.223 120.570 -0.002 0.000 2.286 456 I HA -0.269 3.902 4.170 0.000 0.000 0.248 456 I C 1.326 177.450 176.117 0.011 0.000 1.115 456 I CA 1.270 62.620 61.300 0.082 0.000 1.392 456 I CB -0.270 37.755 38.000 0.042 0.000 1.065 456 I HN 0.223 nan 8.210 nan 0.000 0.418 457 D N 0.498 120.874 120.400 -0.040 0.000 2.178 457 D HA -0.144 4.496 4.640 0.000 0.000 0.201 457 D C 2.078 178.324 176.300 -0.090 0.000 0.980 457 D CA 1.050 55.014 54.000 -0.059 0.000 0.842 457 D CB -0.127 40.639 40.800 -0.057 0.000 0.948 457 D HN 0.161 nan 8.370 nan 0.000 0.472 458 L N -0.210 120.941 121.223 -0.121 0.000 2.027 458 L HA -0.093 4.247 4.340 0.000 0.000 0.206 458 L C 2.086 178.863 176.870 -0.155 0.000 1.074 458 L CA 1.240 56.010 54.840 -0.117 0.000 0.745 458 L CB -0.736 41.182 42.059 -0.235 0.000 0.898 458 L HN -0.043 nan 8.230 nan 0.000 0.433 459 F N -0.521 119.320 119.950 -0.182 0.000 2.186 459 F HA -0.173 4.355 4.527 0.000 0.000 0.299 459 F C 2.531 178.141 175.800 -0.317 0.000 1.090 459 F CA 1.475 59.213 58.000 -0.437 0.000 1.307 459 F CB -1.492 37.147 39.000 -0.602 0.000 1.019 459 F HN 0.024 nan 8.300 nan 0.000 0.489 460 T N -0.210 114.333 114.554 -0.017 0.000 2.759 460 T HA -0.178 4.173 4.350 0.000 0.000 0.269 460 T C 2.080 176.714 174.700 -0.111 0.000 1.042 460 T CA 1.178 63.247 62.100 -0.051 0.000 1.140 460 T CB -0.217 68.621 68.868 -0.050 0.000 0.864 460 T HN 0.209 nan 8.240 nan 0.000 0.455 461 R N 0.346 120.731 120.500 -0.192 0.000 2.189 461 R HA 0.034 4.374 4.340 0.000 0.000 0.218 461 R C 2.323 178.448 176.300 -0.293 0.000 1.074 461 R CA 0.593 56.449 56.100 -0.406 0.000 0.991 461 R CB -0.365 29.414 30.300 -0.867 0.000 0.883 461 R HN 0.291 nan 8.270 nan 0.000 0.457 462 V N 0.491 120.390 119.914 -0.025 0.000 2.346 462 V HA -0.106 4.014 4.120 0.000 0.000 0.244 462 V C 0.544 176.674 176.094 0.061 0.000 1.037 462 V CA 1.199 63.588 62.300 0.149 0.000 1.029 462 V CB -0.433 31.523 31.823 0.222 0.000 0.663 462 V HN 0.362 nan 8.190 nan 0.000 0.454 463 N N -1.824 116.878 118.700 0.002 0.000 2.554 463 N HA 0.245 4.985 4.740 0.000 0.000 0.271 463 N C -2.598 172.886 175.510 -0.044 0.000 1.081 463 N CA -0.896 52.130 53.050 -0.041 0.000 0.994 463 N CB 2.313 40.704 38.487 -0.160 0.000 1.641 463 N HN -0.225 nan 8.380 nan 0.000 0.511 464 P HA -0.220 nan 4.420 nan 0.000 0.216 464 P C 0.710 178.012 177.300 0.004 0.000 1.153 464 P CA 1.152 64.242 63.100 -0.017 0.000 0.858 464 P CB 0.265 31.959 31.700 -0.011 0.000 0.789 465 E N -1.838 118.372 120.200 0.017 0.000 2.072 465 E HA -0.239 4.111 4.350 0.000 0.000 0.191 465 E C 1.913 178.552 176.600 0.065 0.000 0.985 465 E CA 0.786 57.221 56.400 0.059 0.000 0.801 465 E CB -0.517 29.261 29.700 0.129 0.000 0.750 465 E HN 0.095 nan 8.360 nan 0.000 0.452 466 Y N 0.981 121.106 120.300 -0.293 0.000 2.053 466 Y HA -0.173 4.377 4.550 0.000 0.000 0.277 466 Y C 2.286 178.076 175.900 -0.183 0.000 1.159 466 Y CA 1.965 59.812 58.100 -0.422 0.000 1.125 466 Y CB -1.076 36.954 38.460 -0.717 0.000 0.969 466 Y HN 0.121 nan 8.280 nan 0.000 0.492 467 G N -0.670 108.160 108.800 0.051 0.000 2.418 467 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 467 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 467 G C 1.887 176.801 174.900 0.023 0.000 1.158 467 G CA 1.394 46.510 45.100 0.026 0.000 0.771 467 G HN 0.631 nan 8.290 nan 0.000 0.545 468 A N 0.823 123.659 122.820 0.028 0.000 1.877 468 A HA -0.033 4.287 4.320 0.000 0.000 0.216 468 A C 2.465 180.064 177.584 0.025 0.000 1.186 468 A CA 1.606 53.657 52.037 0.022 0.000 0.620 468 A CB -0.408 18.607 19.000 0.024 0.000 0.822 468 A HN 0.297 nan 8.150 nan 0.000 0.443 469 R N -0.603 119.925 120.500 0.047 0.000 2.081 469 R HA -0.100 4.240 4.340 0.000 0.000 0.235 469 R C 2.109 178.418 176.300 0.015 0.000 1.131 469 R CA 1.522 57.649 56.100 0.044 0.000 0.960 469 R CB -0.779 29.571 30.300 0.082 0.000 0.856 469 R HN 0.438 nan 8.270 nan 0.000 0.436 470 V N 1.099 121.010 119.914 -0.005 0.000 2.295 470 V HA -0.235 3.885 4.120 0.000 0.000 0.246 470 V C 2.556 178.623 176.094 -0.046 0.000 1.049 470 V CA 1.947 64.207 62.300 -0.066 0.000 1.024 470 V CB -0.804 30.905 31.823 -0.190 0.000 0.648 470 V HN 0.368 nan 8.190 nan 0.000 0.447 471 A N -0.730 122.076 122.820 -0.024 0.000 1.940 471 A HA -0.323 3.997 4.320 0.000 0.000 0.219 471 A C 2.269 179.844 177.584 -0.015 0.000 1.176 471 A CA 2.227 54.253 52.037 -0.018 0.000 0.631 471 A CB -0.561 18.435 19.000 -0.007 0.000 0.814 471 A HN 0.638 nan 8.150 nan 0.000 0.446 472 Q N -0.562 119.233 119.800 -0.008 0.000 2.079 472 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 472 Q C 2.156 178.151 176.000 -0.007 0.000 0.974 472 Q CA 1.504 57.305 55.803 -0.004 0.000 0.840 472 Q CB -0.339 28.401 28.738 0.003 0.000 0.898 472 Q HN 0.583 nan 8.270 nan 0.000 0.430 473 A N 0.770 123.583 122.820 -0.011 0.000 1.969 473 A HA -0.127 4.193 4.320 0.000 0.000 0.218 473 A C 1.961 179.536 177.584 -0.016 0.000 1.169 473 A CA 1.148 53.178 52.037 -0.011 0.000 0.635 473 A CB -0.542 18.451 19.000 -0.013 0.000 0.810 473 A HN 0.486 nan 8.150 nan 0.000 0.445 474 I N -0.858 119.697 120.570 -0.026 0.000 2.252 474 I HA -0.220 3.950 4.170 0.000 0.000 0.245 474 I C 2.487 178.593 176.117 -0.018 0.000 1.102 474 I CA 1.491 62.774 61.300 -0.029 0.000 1.385 474 I CB -0.307 37.666 38.000 -0.045 0.000 1.064 474 I HN 0.302 nan 8.210 nan 0.000 0.414 475 K N 1.105 121.495 120.400 -0.015 0.000 2.113 475 K HA -0.221 4.100 4.320 0.000 0.000 0.208 475 K C 1.619 178.214 176.600 -0.007 0.000 1.047 475 K CA 1.414 57.694 56.287 -0.010 0.000 0.928 475 K CB -0.040 32.455 32.500 -0.008 0.000 0.716 475 K HN 0.428 nan 8.250 nan 0.000 0.446 476 Q N 0.608 120.405 119.800 -0.006 0.000 2.408 476 Q HA -0.052 4.288 4.340 0.000 0.000 0.214 476 Q C -0.153 175.845 176.000 -0.002 0.000 0.957 476 Q CA 0.437 56.238 55.803 -0.003 0.000 0.965 476 Q CB 0.163 28.899 28.738 -0.002 0.000 0.991 476 Q HN 0.377 nan 8.270 nan 0.000 0.505 477 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 477 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 477 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 477 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 477 Q HN 0.000 nan 8.270 nan 0.000 0.481