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 1s07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMDGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGATGKLFAC EHAEIAPDIL CLGKALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFCQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 T N -2.115 112.433 114.554 -0.009 0.000 2.847 2 T HA 0.343 4.680 4.350 -0.020 0.000 0.279 2 T C 1.359 176.062 174.700 0.005 0.000 0.984 2 T CA 0.231 62.329 62.100 -0.004 0.000 0.988 2 T CB 1.205 70.070 68.868 -0.004 0.000 1.040 2 T HN 0.801 nan 8.240 nan 0.000 0.528 3 T N -2.115 112.442 114.554 0.006 0.000 2.881 3 T HA -0.142 4.196 4.350 -0.020 0.000 0.270 3 T C 1.445 176.161 174.700 0.027 0.000 1.068 3 T CA 1.610 63.715 62.100 0.009 0.000 1.131 3 T CB -0.672 68.198 68.868 0.004 0.000 0.871 3 T HN 0.739 nan 8.240 nan 0.000 0.479 4 D N 1.223 121.642 120.400 0.032 0.000 2.234 4 D HA -0.064 4.564 4.640 -0.020 0.000 0.205 4 D C 1.699 178.054 176.300 0.091 0.000 0.962 4 D CA 0.720 54.755 54.000 0.057 0.000 0.855 4 D CB -0.297 40.526 40.800 0.039 0.000 0.951 4 D HN 0.270 nan 8.370 nan 0.000 0.500 5 D N -0.088 120.346 120.400 0.058 0.000 2.117 5 D HA -0.097 4.531 4.640 -0.020 0.000 0.198 5 D C 2.205 178.580 176.300 0.125 0.000 0.982 5 D CA 0.560 54.604 54.000 0.073 0.000 0.828 5 D CB -0.149 40.664 40.800 0.021 0.000 0.967 5 D HN 0.323 nan 8.370 nan 0.000 0.464 6 L N 0.587 121.854 121.223 0.074 0.000 2.093 6 L HA -0.100 4.228 4.340 -0.020 0.000 0.208 6 L C 2.515 179.429 176.870 0.073 0.000 1.085 6 L CA 1.000 55.873 54.840 0.055 0.000 0.755 6 L CB -0.472 41.590 42.059 0.004 0.000 0.904 6 L HN -0.022 nan 8.230 nan 0.000 0.435 7 A N -0.186 122.686 122.820 0.086 0.000 1.930 7 A HA -0.251 4.057 4.320 -0.020 0.000 0.217 7 A C 2.160 179.818 177.584 0.125 0.000 1.175 7 A CA 1.294 53.377 52.037 0.077 0.000 0.627 7 A CB -0.720 18.325 19.000 0.075 0.000 0.815 7 A HN 0.383 nan 8.150 nan 0.000 0.443 8 F N 1.008 121.008 119.950 0.083 0.000 2.113 8 F HA -0.167 4.347 4.527 -0.021 0.000 0.297 8 F C 1.920 177.822 175.800 0.169 0.000 1.103 8 F CA 2.088 60.185 58.000 0.161 0.000 1.248 8 F CB -0.336 38.712 39.000 0.080 0.000 0.999 8 F HN 0.410 nan 8.300 nan 0.000 0.475 9 D N -0.396 120.177 120.400 0.287 0.000 2.116 9 D HA -0.302 4.326 4.640 -0.020 0.000 0.193 9 D C 2.236 178.578 176.300 0.071 0.000 0.998 9 D CA 1.818 55.939 54.000 0.202 0.000 0.836 9 D CB -0.369 40.543 40.800 0.186 0.000 0.951 9 D HN 0.497 nan 8.370 nan 0.000 0.449 10 Q N -0.621 119.185 119.800 0.010 0.000 2.119 10 Q HA -0.186 4.141 4.340 -0.020 0.000 0.201 10 Q C 2.172 178.105 176.000 -0.111 0.000 0.972 10 Q CA 1.105 56.880 55.803 -0.047 0.000 0.847 10 Q CB 0.011 28.716 28.738 -0.056 0.000 0.903 10 Q HN 0.085 nan 8.270 nan 0.000 0.433 11 R N -1.252 119.128 120.500 -0.200 0.000 2.200 11 R HA -0.020 4.308 4.340 -0.020 0.000 0.208 11 R C 1.144 177.056 176.300 -0.647 0.000 1.033 11 R CA 1.262 57.109 56.100 -0.421 0.000 1.000 11 R CB 0.271 30.246 30.300 -0.541 0.000 0.906 11 R HN 0.376 nan 8.270 nan 0.000 0.462 12 H N -1.725 117.140 119.070 -0.341 0.000 3.241 12 H HA 0.286 4.830 4.556 -0.020 0.000 0.260 12 H C -0.232 174.993 175.328 -0.172 0.000 1.084 12 H CA 0.002 55.828 56.048 -0.371 0.000 1.203 12 H CB 1.149 30.386 29.762 -0.875 0.000 1.524 12 H HN 0.037 nan 8.280 nan 0.000 0.521 13 I N 2.558 123.141 120.570 0.022 0.000 2.354 13 I HA 0.136 4.293 4.170 -0.020 0.000 0.286 13 I C -0.526 175.663 176.117 0.120 0.000 1.007 13 I CA -0.815 60.533 61.300 0.079 0.000 1.167 13 I CB 1.789 39.873 38.000 0.139 0.000 1.320 13 I HN -0.214 nan 8.210 nan 0.000 0.458 14 L N 6.758 128.007 121.223 0.042 0.000 2.452 14 L HA 0.260 4.587 4.340 -0.020 0.000 0.267 14 L C 0.387 177.261 176.870 0.006 0.000 1.188 14 L CA 0.580 55.460 54.840 0.067 0.000 0.821 14 L CB -0.040 42.030 42.059 0.019 0.000 1.102 14 L HN 0.480 nan 8.230 nan 0.000 0.470 15 H N 0.541 119.634 119.070 0.038 0.000 2.855 15 H HA 0.382 4.925 4.556 -0.021 0.000 0.363 15 H C -2.174 173.202 175.328 0.081 0.000 1.185 15 H CA -1.875 54.211 56.048 0.063 0.000 1.174 15 H CB 1.648 31.453 29.762 0.071 0.000 1.857 15 H HN 0.357 nan 8.280 nan 0.000 0.565 16 P HA -0.084 nan 4.420 nan 0.000 0.261 16 P C -0.660 176.820 177.300 0.300 0.000 1.183 16 P CA 0.510 63.756 63.100 0.244 0.000 0.761 16 P CB -0.282 31.605 31.700 0.312 0.000 0.785 17 Y N -0.264 120.108 120.300 0.120 0.000 2.967 17 Y HA -0.240 4.298 4.550 -0.020 0.000 0.208 17 Y C 0.816 176.779 175.900 0.104 0.000 1.214 17 Y CA 1.470 59.634 58.100 0.107 0.000 0.915 17 Y CB -1.725 36.792 38.460 0.095 0.000 1.218 17 Y HN 0.369 nan 8.280 nan 0.000 0.472 18 T N -0.724 113.942 114.554 0.186 0.000 2.932 18 T HA 0.482 4.820 4.350 -0.020 0.000 0.318 18 T C -0.587 174.171 174.700 0.096 0.000 1.265 18 T CA -0.186 62.003 62.100 0.147 0.000 1.036 18 T CB 1.509 70.467 68.868 0.150 0.000 1.209 18 T HN 0.233 nan 8.240 nan 0.000 0.484 19 S N 3.459 119.202 115.700 0.072 0.000 2.549 19 S HA 0.250 4.708 4.470 -0.020 0.000 0.283 19 S C 1.321 175.937 174.600 0.027 0.000 1.320 19 S CA -0.538 57.689 58.200 0.044 0.000 1.058 19 S CB 0.275 63.496 63.200 0.035 0.000 0.882 19 S HN 0.669 nan 8.310 nan 0.000 0.498 20 M N 3.678 123.287 119.600 0.014 0.000 2.510 20 M HA 0.034 4.502 4.480 -0.020 0.000 0.256 20 M C 1.938 178.222 176.300 -0.026 0.000 1.132 20 M CA 0.861 56.157 55.300 -0.006 0.000 1.105 20 M CB -1.193 31.401 32.600 -0.012 0.000 1.375 20 M HN 0.910 nan 8.290 nan 0.000 0.477 21 T N -4.072 110.472 114.554 -0.017 0.000 3.039 21 T HA 0.084 4.422 4.350 -0.020 0.000 0.250 21 T C 1.228 175.917 174.700 -0.019 0.000 1.052 21 T CA 0.387 62.474 62.100 -0.023 0.000 1.125 21 T CB 0.025 68.884 68.868 -0.015 0.000 0.908 21 T HN 0.154 nan 8.240 nan 0.000 0.473 22 S N 3.276 118.971 115.700 -0.008 0.000 2.139 22 S HA 0.448 4.906 4.470 -0.020 0.000 0.183 22 S C -2.840 171.758 174.600 -0.002 0.000 1.473 22 S CA -1.390 56.807 58.200 -0.005 0.000 1.263 22 S CB 0.075 63.277 63.200 0.003 0.000 1.170 22 S HN 0.279 nan 8.310 nan 0.000 0.430 23 P HA 0.304 nan 4.420 nan 0.000 0.279 23 P C -0.357 176.929 177.300 -0.024 0.000 1.239 23 P CA -0.442 62.648 63.100 -0.016 0.000 0.789 23 P CB 0.766 32.445 31.700 -0.035 0.000 0.933 24 L N 4.092 125.306 121.223 -0.016 0.000 2.439 24 L HA 0.404 4.732 4.340 -0.020 0.000 0.259 24 L C -1.755 175.085 176.870 -0.050 0.000 1.129 24 L CA -2.057 52.774 54.840 -0.014 0.000 0.803 24 L CB -0.220 41.850 42.059 0.018 0.000 1.161 24 L HN 0.232 nan 8.230 nan 0.000 0.462 25 P HA 0.132 nan 4.420 nan 0.000 0.269 25 P C -1.024 176.175 177.300 -0.168 0.000 1.209 25 P CA -0.229 62.780 63.100 -0.152 0.000 0.776 25 P CB 0.778 32.363 31.700 -0.192 0.000 0.876 26 V N 0.076 119.829 119.914 -0.269 0.000 2.960 26 V HA 0.586 4.694 4.120 -0.020 0.000 0.315 26 V C -1.283 174.589 176.094 -0.369 0.000 1.087 26 V CA -0.985 61.203 62.300 -0.187 0.000 0.982 26 V CB 1.610 33.314 31.823 -0.199 0.000 1.039 26 V HN 0.284 nan 8.190 nan 0.000 0.437 27 Y N 2.675 122.952 120.300 -0.037 0.000 2.335 27 Y HA 0.690 5.228 4.550 -0.020 0.000 0.338 27 Y C -2.086 173.732 175.900 -0.137 0.000 0.977 27 Y CA -2.491 55.563 58.100 -0.077 0.000 1.114 27 Y CB 1.554 39.968 38.460 -0.076 0.000 1.182 27 Y HN 0.549 nan 8.280 nan 0.000 0.463 28 P HA 0.218 nan 4.420 nan 0.000 0.287 28 P C -0.905 176.355 177.300 -0.068 0.000 1.294 28 P CA -0.146 62.932 63.100 -0.037 0.000 0.776 28 P CB 1.371 33.054 31.700 -0.028 0.000 0.889 29 V N 4.557 124.404 119.914 -0.111 0.000 2.427 29 V HA 0.105 4.212 4.120 -0.020 0.000 0.286 29 V C 1.615 177.643 176.094 -0.111 0.000 1.034 29 V CA -0.297 61.913 62.300 -0.150 0.000 0.893 29 V CB 1.672 33.353 31.823 -0.236 0.000 0.982 29 V HN 0.489 nan 8.190 nan 0.000 0.452 30 V N 1.397 121.250 119.914 -0.102 0.000 3.431 30 V HA 0.401 4.509 4.120 -0.020 0.000 0.253 30 V C 0.602 176.645 176.094 -0.085 0.000 1.184 30 V CA 0.895 63.148 62.300 -0.078 0.000 1.104 30 V CB 0.111 31.899 31.823 -0.059 0.000 0.799 30 V HN 0.916 nan 8.190 nan 0.000 0.462 31 S N -1.037 114.595 115.700 -0.113 0.000 2.656 31 S HA 0.861 5.319 4.470 -0.020 0.000 0.265 31 S C -0.909 173.588 174.600 -0.172 0.000 1.132 31 S CA -0.151 57.980 58.200 -0.114 0.000 0.819 31 S CB 1.309 64.466 63.200 -0.073 0.000 1.119 31 S HN 1.828 nan 8.310 nan 0.000 0.476 32 A N 0.495 123.219 122.820 -0.159 0.000 2.574 32 A HA 0.884 5.192 4.320 -0.020 0.000 0.297 32 A C -1.320 176.233 177.584 -0.053 0.000 1.062 32 A CA -0.550 51.350 52.037 -0.228 0.000 0.686 32 A CB 1.526 20.171 19.000 -0.590 0.000 1.285 32 A HN 1.284 nan 8.150 nan 0.000 0.403 33 E N 0.932 121.128 120.200 -0.006 0.000 2.352 33 E HA 0.608 4.945 4.350 -0.020 0.000 0.280 33 E C 0.500 177.164 176.600 0.107 0.000 0.930 33 E CA -0.606 55.834 56.400 0.067 0.000 0.765 33 E CB 1.265 30.977 29.700 0.021 0.000 1.219 33 E HN 2.168 nan 8.360 nan 0.000 0.434 34 G N 1.598 110.472 108.800 0.125 0.000 2.646 34 G HA2 -0.410 3.538 3.960 -0.020 0.000 0.324 34 G HA3 -0.410 3.538 3.960 -0.020 0.000 0.324 34 G C 0.662 175.678 174.900 0.194 0.000 1.195 34 G CA 0.554 45.724 45.100 0.117 0.000 0.976 34 G HN 0.784 nan 8.290 nan 0.000 0.546 35 C N 2.139 121.534 119.300 0.158 0.000 3.000 35 C HA 0.539 4.987 4.460 -0.020 0.000 0.286 35 C C 0.600 175.693 174.990 0.171 0.000 1.343 35 C CA -0.115 59.017 59.018 0.190 0.000 1.742 35 C CB -1.215 26.599 27.740 0.122 0.000 2.200 35 C HN 0.480 nan 8.230 nan 0.000 0.621 36 E N 0.412 120.675 120.200 0.106 0.000 2.227 36 E HA 0.587 4.925 4.350 -0.020 0.000 0.268 36 E C -1.042 175.462 176.600 -0.160 0.000 0.907 36 E CA -0.414 55.982 56.400 -0.006 0.000 0.786 36 E CB 1.758 31.451 29.700 -0.012 0.000 1.191 36 E HN 0.258 nan 8.360 nan 0.000 0.411 37 L N 2.806 123.903 121.223 -0.210 0.000 2.325 37 L HA 0.529 4.857 4.340 -0.020 0.000 0.278 37 L C -0.373 176.370 176.870 -0.210 0.000 1.023 37 L CA -0.776 53.870 54.840 -0.324 0.000 0.811 37 L CB 1.041 42.857 42.059 -0.405 0.000 1.249 37 L HN 0.408 nan 8.230 nan 0.000 0.431 38 I N 3.982 124.433 120.570 -0.198 0.000 2.382 38 I HA 0.299 4.457 4.170 -0.020 0.000 0.285 38 I C 0.023 176.065 176.117 -0.126 0.000 1.007 38 I CA -0.437 60.784 61.300 -0.132 0.000 1.142 38 I CB 1.338 39.277 38.000 -0.102 0.000 1.289 38 I HN 0.392 nan 8.210 nan 0.000 0.453 39 L N 4.063 125.225 121.223 -0.102 0.000 2.472 39 L HA 0.209 4.537 4.340 -0.020 0.000 0.260 39 L C 1.708 178.549 176.870 -0.049 0.000 1.209 39 L CA -0.091 54.705 54.840 -0.074 0.000 0.817 39 L CB 0.592 42.632 42.059 -0.033 0.000 1.106 39 L HN 0.602 nan 8.230 nan 0.000 0.479 40 S N 0.438 116.116 115.700 -0.036 0.000 2.402 40 S HA -0.186 4.272 4.470 -0.020 0.000 0.233 40 S C 1.083 175.672 174.600 -0.019 0.000 1.030 40 S CA 1.788 59.971 58.200 -0.028 0.000 1.003 40 S CB -0.402 62.785 63.200 -0.021 0.000 0.813 40 S HN 0.885 nan 8.310 nan 0.000 0.477 41 D N -0.731 119.663 120.400 -0.010 0.000 2.328 41 D HA 0.285 4.913 4.640 -0.020 0.000 0.221 41 D C 1.166 177.460 176.300 -0.010 0.000 1.072 41 D CA 0.711 54.708 54.000 -0.005 0.000 0.850 41 D CB -0.392 40.412 40.800 0.006 0.000 0.922 41 D HN 0.355 nan 8.370 nan 0.000 0.516 42 G N 0.117 108.906 108.800 -0.019 0.000 2.213 42 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.236 42 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.236 42 G C 0.355 175.241 174.900 -0.024 0.000 0.991 42 G CA -0.225 44.862 45.100 -0.022 0.000 0.629 42 G HN 0.429 nan 8.290 nan 0.000 0.517 43 R N 0.668 121.156 120.500 -0.020 0.000 2.590 43 R HA 0.482 4.810 4.340 -0.020 0.000 0.274 43 R C 0.478 176.755 176.300 -0.039 0.000 1.061 43 R CA 0.171 56.258 56.100 -0.022 0.000 1.081 43 R CB 0.364 30.656 30.300 -0.013 0.000 0.984 43 R HN 0.325 nan 8.270 nan 0.000 0.448 44 R N 2.850 123.328 120.500 -0.036 0.000 2.460 44 R HA 0.443 4.770 4.340 -0.020 0.000 0.303 44 R C -0.671 175.605 176.300 -0.040 0.000 0.968 44 R CA -0.651 55.422 56.100 -0.045 0.000 0.889 44 R CB 1.212 31.492 30.300 -0.033 0.000 1.123 44 R HN 0.334 nan 8.270 nan 0.000 0.455 45 L N 2.188 123.381 121.223 -0.050 0.000 2.362 45 L HA 0.510 4.838 4.340 -0.020 0.000 0.271 45 L C -0.358 176.512 176.870 -0.000 0.000 1.002 45 L CA -1.370 53.458 54.840 -0.019 0.000 0.818 45 L CB 2.146 44.206 42.059 0.001 0.000 1.298 45 L HN 0.262 nan 8.230 nan 0.000 0.420 46 V N 1.092 121.018 119.914 0.020 0.000 2.455 46 V HA 0.060 4.168 4.120 -0.020 0.000 0.273 46 V C -0.186 175.952 176.094 0.073 0.000 1.045 46 V CA -0.106 62.218 62.300 0.040 0.000 0.976 46 V CB 1.281 33.120 31.823 0.027 0.000 0.993 46 V HN 0.669 nan 8.190 nan 0.000 0.475 47 D N 4.096 124.567 120.400 0.118 0.000 2.316 47 D HA 0.374 5.002 4.640 -0.020 0.000 0.245 47 D C 1.019 177.407 176.300 0.148 0.000 1.171 47 D CA 0.280 54.392 54.000 0.187 0.000 0.856 47 D CB 1.629 42.591 40.800 0.271 0.000 1.090 47 D HN 0.558 nan 8.370 nan 0.000 0.476 48 G N 3.165 112.011 108.800 0.077 0.000 2.838 48 G HA2 -0.057 3.891 3.960 -0.020 0.000 0.210 48 G HA3 -0.057 3.891 3.960 -0.020 0.000 0.210 48 G C 1.007 175.948 174.900 0.068 0.000 1.153 48 G CA 0.005 45.117 45.100 0.019 0.000 0.778 48 G HN 0.452 nan 8.290 nan 0.000 0.539 49 M N 1.644 121.338 119.600 0.156 0.000 2.428 49 M HA 0.143 4.611 4.480 -0.020 0.000 0.239 49 M C 2.510 179.120 176.300 0.517 0.000 1.121 49 M CA 0.480 55.983 55.300 0.339 0.000 1.019 49 M CB -0.143 32.682 32.600 0.375 0.000 1.485 49 M HN 0.311 nan 8.290 nan 0.000 0.484 50 S N 0.884 116.793 115.700 0.348 0.000 2.372 50 S HA -0.182 4.275 4.470 -0.020 0.000 0.227 50 S C 2.008 176.742 174.600 0.225 0.000 1.044 50 S CA 2.257 60.629 58.200 0.287 0.000 1.050 50 S CB -0.575 62.690 63.200 0.108 0.000 0.901 50 S HN 0.456 nan 8.310 nan 0.000 0.447 51 S N 0.080 115.867 115.700 0.146 0.000 2.419 51 S HA -0.040 4.418 4.470 -0.020 0.000 0.233 51 S C 1.247 175.919 174.600 0.120 0.000 1.016 51 S CA 0.991 59.212 58.200 0.034 0.000 0.974 51 S CB -0.585 62.623 63.200 0.014 0.000 0.786 51 S HN 0.779 nan 8.310 nan 0.000 0.492 52 W N 0.431 121.791 121.300 0.099 0.000 2.584 52 W HA 0.051 4.697 4.660 -0.023 0.000 0.264 52 W C -0.031 176.275 176.519 -0.355 0.000 1.264 52 W CA 0.286 57.548 57.345 -0.138 0.000 1.306 52 W CB -0.054 29.280 29.460 -0.210 0.000 1.110 52 W HN 0.333 nan 8.180 nan 0.000 0.606 53 W N 0.849 122.221 121.300 0.120 0.000 2.987 53 W HA 0.376 5.026 4.660 -0.018 0.000 0.441 53 W C 1.192 177.676 176.519 -0.060 0.000 0.853 53 W CA 0.444 57.805 57.345 0.026 0.000 2.222 53 W CB -0.807 28.740 29.460 0.146 0.000 1.139 53 W HN 0.055 nan 8.180 nan 0.000 0.819 54 A N 0.306 123.098 122.820 -0.047 0.000 2.899 54 A HA -0.194 4.114 4.320 -0.020 0.000 0.257 54 A C 0.829 178.299 177.584 -0.190 0.000 1.335 54 A CA 1.442 53.396 52.037 -0.138 0.000 0.924 54 A CB -1.682 17.242 19.000 -0.126 0.000 1.105 54 A HN 0.468 nan 8.150 nan 0.000 0.765 55 A N 0.269 122.981 122.820 -0.180 0.000 3.175 55 A HA 0.604 4.912 4.320 -0.020 0.000 0.289 55 A C 1.077 178.410 177.584 -0.419 0.000 1.429 55 A CA 0.202 52.043 52.037 -0.328 0.000 1.155 55 A CB -1.064 17.646 19.000 -0.483 0.000 1.169 55 A HN 1.597 nan 8.150 nan 0.000 0.574 56 I N -2.817 117.390 120.570 -0.605 0.000 2.830 56 I HA -0.036 4.122 4.170 -0.020 0.000 0.263 56 I C 0.695 176.295 176.117 -0.862 0.000 1.230 56 I CA 0.937 61.665 61.300 -0.954 0.000 1.480 56 I CB -0.265 36.936 38.000 -1.332 0.000 1.095 56 I HN 0.474 nan 8.210 nan 0.000 0.455 57 H N 1.759 120.658 119.070 -0.284 0.000 2.486 57 H HA 0.481 5.024 4.556 -0.022 0.000 0.284 57 H C 1.228 176.532 175.328 -0.039 0.000 1.103 57 H CA 0.285 56.265 56.048 -0.114 0.000 1.089 57 H CB -0.178 29.480 29.762 -0.173 0.000 1.603 57 H HN 0.496 nan 8.280 nan 0.000 0.557 58 G N 0.815 109.543 108.800 -0.121 0.000 2.698 58 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.233 58 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.233 58 G C -0.969 173.766 174.900 -0.275 0.000 1.352 58 G CA -0.581 44.427 45.100 -0.154 0.000 0.879 58 G HN 0.327 nan 8.290 nan 0.000 0.567 59 Y N 0.004 120.345 120.300 0.068 0.000 2.488 59 Y HA 0.613 5.152 4.550 -0.018 0.000 0.325 59 Y C 1.359 177.294 175.900 0.058 0.000 1.204 59 Y CA -0.085 58.046 58.100 0.052 0.000 1.229 59 Y CB 1.095 39.565 38.460 0.015 0.000 1.274 59 Y HN 0.741 nan 8.280 nan 0.000 0.493 60 N N 1.642 120.470 118.700 0.213 0.000 2.705 60 N HA -0.268 4.460 4.740 -0.020 0.000 0.255 60 N C -0.852 174.719 175.510 0.102 0.000 1.008 60 N CA 0.438 53.563 53.050 0.125 0.000 0.742 60 N CB -0.978 37.561 38.487 0.086 0.000 0.906 60 N HN 0.678 nan 8.380 nan 0.000 0.541 61 H N 1.016 120.107 119.070 0.035 0.000 2.646 61 H HA 0.136 4.680 4.556 -0.020 0.000 0.325 61 H C -1.327 174.000 175.328 -0.002 0.000 1.075 61 H CA -1.174 54.882 56.048 0.013 0.000 1.421 61 H CB 1.357 31.117 29.762 -0.002 0.000 1.461 61 H HN 0.156 nan 8.280 nan 0.000 0.525 62 P HA -0.165 nan 4.420 nan 0.000 0.215 62 P C 1.133 178.503 177.300 0.117 0.000 1.157 62 P CA 1.323 64.437 63.100 0.025 0.000 0.868 62 P CB 0.479 32.141 31.700 -0.062 0.000 0.788 63 Q N -0.479 119.479 119.800 0.263 0.000 2.016 63 Q HA -0.080 4.248 4.340 -0.020 0.000 0.200 63 Q C 2.543 178.579 176.000 0.060 0.000 0.978 63 Q CA 1.173 57.063 55.803 0.145 0.000 0.833 63 Q CB -0.665 28.147 28.738 0.122 0.000 0.895 63 Q HN 0.221 nan 8.270 nan 0.000 0.427 64 L N 0.856 122.110 121.223 0.050 0.000 2.013 64 L HA -0.263 4.065 4.340 -0.020 0.000 0.212 64 L C 2.034 178.914 176.870 0.017 0.000 1.073 64 L CA 1.037 55.864 54.840 -0.021 0.000 0.753 64 L CB -0.645 41.395 42.059 -0.031 0.000 0.890 64 L HN 0.293 nan 8.230 nan 0.000 0.432 65 N N 0.214 118.946 118.700 0.052 0.000 2.084 65 N HA -0.155 4.573 4.740 -0.020 0.000 0.190 65 N C 1.862 177.384 175.510 0.020 0.000 1.030 65 N CA 1.642 54.712 53.050 0.034 0.000 0.849 65 N CB -0.436 38.075 38.487 0.040 0.000 1.012 65 N HN 0.328 nan 8.380 nan 0.000 0.423 66 A N 0.791 123.625 122.820 0.023 0.000 1.902 66 A HA 0.010 4.318 4.320 -0.020 0.000 0.217 66 A C 2.333 179.920 177.584 0.005 0.000 1.181 66 A CA 2.030 54.075 52.037 0.013 0.000 0.623 66 A CB -0.953 18.057 19.000 0.016 0.000 0.818 66 A HN 0.324 nan 8.150 nan 0.000 0.443 67 A N -0.692 122.129 122.820 0.001 0.000 1.902 67 A HA -0.120 4.188 4.320 -0.020 0.000 0.217 67 A C 2.288 179.866 177.584 -0.009 0.000 1.181 67 A CA 1.833 53.865 52.037 -0.008 0.000 0.623 67 A CB -0.507 18.481 19.000 -0.020 0.000 0.818 67 A HN 0.535 nan 8.150 nan 0.000 0.443 68 M N -0.884 118.711 119.600 -0.009 0.000 2.099 68 M HA -0.128 4.339 4.480 -0.020 0.000 0.262 68 M C 2.196 178.491 176.300 -0.008 0.000 1.067 68 M CA 1.553 56.847 55.300 -0.011 0.000 1.124 68 M CB -0.389 32.206 32.600 -0.010 0.000 1.353 68 M HN 0.332 nan 8.290 nan 0.000 0.410 69 K N -0.228 120.170 120.400 -0.003 0.000 2.063 69 K HA -0.117 4.191 4.320 -0.020 0.000 0.208 69 K C 2.129 178.727 176.600 -0.003 0.000 1.048 69 K CA 1.615 57.900 56.287 -0.003 0.000 0.928 69 K CB -0.219 32.281 32.500 0.000 0.000 0.713 69 K HN 0.203 nan 8.250 nan 0.000 0.442 70 S N 0.992 116.691 115.700 -0.003 0.000 2.368 70 S HA -0.179 4.279 4.470 -0.020 0.000 0.224 70 S C 1.952 176.549 174.600 -0.005 0.000 1.029 70 S CA 1.270 59.468 58.200 -0.003 0.000 0.988 70 S CB -0.145 63.054 63.200 -0.001 0.000 0.838 70 S HN 0.263 nan 8.310 nan 0.000 0.462 71 Q N 1.224 121.019 119.800 -0.008 0.000 2.167 71 Q HA 0.081 4.409 4.340 -0.020 0.000 0.202 71 Q C 1.763 177.754 176.000 -0.015 0.000 0.970 71 Q CA 1.278 57.072 55.803 -0.014 0.000 0.855 71 Q CB -0.481 28.246 28.738 -0.018 0.000 0.911 71 Q HN 0.576 nan 8.270 nan 0.000 0.438 72 I N 0.479 121.043 120.570 -0.011 0.000 2.286 72 I HA -0.272 3.886 4.170 -0.020 0.000 0.248 72 I C 1.438 177.552 176.117 -0.006 0.000 1.115 72 I CA 1.306 62.601 61.300 -0.007 0.000 1.392 72 I CB -0.246 37.750 38.000 -0.006 0.000 1.065 72 I HN 0.190 nan 8.210 nan 0.000 0.418 73 D N 0.774 121.171 120.400 -0.005 0.000 2.178 73 D HA -0.128 4.500 4.640 -0.020 0.000 0.201 73 D C 2.139 178.435 176.300 -0.005 0.000 0.980 73 D CA 1.498 55.495 54.000 -0.004 0.000 0.842 73 D CB -0.009 40.790 40.800 -0.003 0.000 0.948 73 D HN 0.386 nan 8.370 nan 0.000 0.472 74 A N 0.222 123.037 122.820 -0.008 0.000 1.850 74 A HA 0.227 4.535 4.320 -0.020 0.000 0.212 74 A C 1.025 178.598 177.584 -0.019 0.000 1.208 74 A CA 1.127 53.157 52.037 -0.011 0.000 0.609 74 A CB 0.004 18.997 19.000 -0.012 0.000 0.860 74 A HN 0.331 nan 8.150 nan 0.000 0.448 75 M N -3.647 115.936 119.600 -0.028 0.000 2.361 75 M HA 0.346 4.814 4.480 -0.020 0.000 0.274 75 M C -0.230 176.047 176.300 -0.038 0.000 1.035 75 M CA -0.220 55.059 55.300 -0.035 0.000 0.907 75 M CB 1.053 33.618 32.600 -0.058 0.000 1.971 75 M HN -0.127 nan 8.290 nan 0.000 0.494 76 S N 0.351 116.051 115.700 0.001 0.000 2.345 76 S HA 0.004 4.462 4.470 -0.020 0.000 0.220 76 S C 0.110 174.758 174.600 0.081 0.000 1.031 76 S CA 1.630 59.847 58.200 0.028 0.000 0.996 76 S CB -0.065 63.165 63.200 0.049 0.000 0.882 76 S HN 0.839 nan 8.310 nan 0.000 0.445 77 H N -1.249 117.815 119.070 -0.011 0.000 2.930 77 H HA 0.697 5.240 4.556 -0.021 0.000 0.371 77 H C -1.431 173.898 175.328 0.003 0.000 1.169 77 H CA -0.547 55.509 56.048 0.013 0.000 1.157 77 H CB 1.754 31.602 29.762 0.143 0.000 1.789 77 H HN 0.031 nan 8.280 nan 0.000 0.547 78 V N 5.837 125.143 119.914 -1.013 0.000 2.969 78 V HA 0.320 4.428 4.120 -0.020 0.000 0.304 78 V C -0.315 175.339 176.094 -0.734 0.000 1.192 78 V CA -0.889 61.032 62.300 -0.632 0.000 0.962 78 V CB 1.849 33.527 31.823 -0.242 0.000 1.045 78 V HN 1.026 nan 8.190 nan 0.000 0.428 79 M N 3.868 123.303 119.600 -0.274 0.000 2.240 79 M HA 0.321 4.789 4.480 -0.020 0.000 0.317 79 M C -0.283 176.110 176.300 0.155 0.000 1.087 79 M CA 0.759 56.059 55.300 -0.001 0.000 1.176 79 M CB 0.143 32.762 32.600 0.031 0.000 1.439 79 M HN 0.595 nan 8.290 nan 0.000 0.452 80 F N 0.700 120.650 119.950 0.000 0.000 2.653 80 F HA 0.455 4.970 4.527 -0.021 0.000 0.304 80 F C 0.844 176.634 175.800 -0.017 0.000 1.092 80 F CA -0.894 57.109 58.000 0.005 0.000 1.279 80 F CB 0.272 39.279 39.000 0.011 0.000 1.044 80 F HN 0.761 nan 8.300 nan 0.000 0.564 81 G N -0.379 108.456 108.800 0.058 0.000 2.356 81 G HA2 0.424 4.372 3.960 -0.020 0.000 0.300 81 G HA3 0.424 4.372 3.960 -0.020 0.000 0.300 81 G C 0.994 175.859 174.900 -0.058 0.000 1.107 81 G CA 0.113 45.201 45.100 -0.020 0.000 0.960 81 G HN 0.656 nan 8.290 nan 0.000 0.418 82 G N 1.532 110.265 108.800 -0.111 0.000 2.162 82 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.260 82 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.260 82 G C 0.228 175.062 174.900 -0.110 0.000 0.976 82 G CA 0.555 45.596 45.100 -0.098 0.000 0.655 82 G HN 0.777 nan 8.290 nan 0.000 0.533 83 I N -0.639 119.838 120.570 -0.154 0.000 2.865 83 I HA 0.702 4.860 4.170 -0.020 0.000 0.302 83 I C -0.076 175.910 176.117 -0.218 0.000 1.140 83 I CA -0.762 60.476 61.300 -0.103 0.000 1.021 83 I CB 2.662 40.665 38.000 0.005 0.000 1.233 83 I HN 0.107 nan 8.210 nan 0.000 0.427 84 T N 2.144 116.630 114.554 -0.113 0.000 2.841 84 T HA 0.712 5.049 4.350 -0.020 0.000 0.296 84 T C -1.679 173.038 174.700 0.029 0.000 1.166 84 T CA -0.478 61.525 62.100 -0.162 0.000 1.007 84 T CB 1.325 70.049 68.868 -0.239 0.000 1.253 84 T HN 0.821 nan 8.240 nan 0.000 0.511 85 H N -0.891 118.258 119.070 0.131 0.000 2.990 85 H HA 0.796 5.340 4.556 -0.020 0.000 0.336 85 H C 0.888 176.259 175.328 0.072 0.000 1.306 85 H CA -0.402 55.696 56.048 0.084 0.000 1.118 85 H CB 0.745 30.554 29.762 0.079 0.000 1.856 85 H HN 0.593 nan 8.280 nan 0.000 0.538 86 A N 0.482 123.422 122.820 0.201 0.000 1.865 86 A HA -0.035 4.273 4.320 -0.020 0.000 0.217 86 A C -0.535 177.131 177.584 0.137 0.000 1.191 86 A CA 2.022 54.130 52.037 0.118 0.000 0.623 86 A CB -1.904 17.147 19.000 0.084 0.000 0.826 86 A HN 0.704 nan 8.150 nan 0.000 0.444 87 P HA -0.156 nan 4.420 nan 0.000 0.216 87 P C 1.667 179.053 177.300 0.143 0.000 1.153 87 P CA 2.070 65.272 63.100 0.170 0.000 0.858 87 P CB -0.136 31.662 31.700 0.165 0.000 0.789 88 A N -1.192 121.714 122.820 0.143 0.000 1.969 88 A HA -0.130 4.178 4.320 -0.020 0.000 0.218 88 A C 2.190 179.783 177.584 0.016 0.000 1.169 88 A CA 1.223 53.258 52.037 -0.004 0.000 0.635 88 A CB -1.478 17.410 19.000 -0.187 0.000 0.810 88 A HN 0.118 nan 8.150 nan 0.000 0.445 89 I N -0.937 119.642 120.570 0.014 0.000 2.193 89 I HA -0.203 3.954 4.170 -0.020 0.000 0.240 89 I C 2.548 178.682 176.117 0.028 0.000 1.084 89 I CA 1.419 62.729 61.300 0.018 0.000 1.365 89 I CB -0.342 37.663 38.000 0.008 0.000 1.064 89 I HN 0.424 nan 8.210 nan 0.000 0.410 90 E N 0.823 121.044 120.200 0.035 0.000 2.070 90 E HA -0.294 4.044 4.350 -0.020 0.000 0.197 90 E C 2.190 178.811 176.600 0.034 0.000 1.004 90 E CA 1.645 58.065 56.400 0.034 0.000 0.805 90 E CB -0.070 29.651 29.700 0.034 0.000 0.744 90 E HN 0.268 nan 8.360 nan 0.000 0.451 91 L N 0.450 121.693 121.223 0.035 0.000 2.027 91 L HA -0.148 4.179 4.340 -0.020 0.000 0.206 91 L C 2.325 179.222 176.870 0.044 0.000 1.074 91 L CA 1.670 56.531 54.840 0.035 0.000 0.745 91 L CB -0.677 41.396 42.059 0.024 0.000 0.898 91 L HN 0.225 nan 8.230 nan 0.000 0.433 92 C N -0.426 118.897 119.300 0.038 0.000 2.435 92 C HA -0.055 4.393 4.460 -0.020 0.000 0.279 92 C C 2.741 177.753 174.990 0.037 0.000 1.321 92 C CA 0.536 59.577 59.018 0.038 0.000 1.752 92 C CB -1.087 26.675 27.740 0.036 0.000 1.959 92 C HN 0.510 nan 8.230 nan 0.000 0.500 93 R N 1.185 121.706 120.500 0.034 0.000 2.073 93 R HA -0.127 4.201 4.340 -0.020 0.000 0.234 93 R C 2.252 178.580 176.300 0.046 0.000 1.134 93 R CA 1.387 57.507 56.100 0.033 0.000 0.952 93 R CB -0.211 30.107 30.300 0.030 0.000 0.850 93 R HN 0.574 nan 8.270 nan 0.000 0.433 94 K N 0.538 120.972 120.400 0.057 0.000 2.026 94 K HA -0.104 4.203 4.320 -0.020 0.000 0.208 94 K C 2.144 178.806 176.600 0.103 0.000 1.048 94 K CA 1.200 57.535 56.287 0.080 0.000 0.929 94 K CB -0.169 32.381 32.500 0.083 0.000 0.713 94 K HN 0.126 nan 8.250 nan 0.000 0.439 95 L N 0.629 121.911 121.223 0.098 0.000 2.046 95 L HA -0.201 4.127 4.340 -0.020 0.000 0.208 95 L C 2.380 179.276 176.870 0.045 0.000 1.077 95 L CA 0.970 55.871 54.840 0.103 0.000 0.747 95 L CB -0.534 41.578 42.059 0.089 0.000 0.896 95 L HN 0.009 nan 8.230 nan 0.000 0.432 96 V N 0.077 120.008 119.914 0.029 0.000 2.295 96 V HA -0.284 3.824 4.120 -0.020 0.000 0.246 96 V C 2.744 178.846 176.094 0.013 0.000 1.049 96 V CA 1.861 64.165 62.300 0.005 0.000 1.024 96 V CB -0.848 30.979 31.823 0.007 0.000 0.648 96 V HN 0.482 nan 8.190 nan 0.000 0.447 97 A N 0.722 123.564 122.820 0.037 0.000 1.930 97 A HA -0.218 4.090 4.320 -0.020 0.000 0.217 97 A C 2.255 179.878 177.584 0.065 0.000 1.175 97 A CA 2.206 54.270 52.037 0.045 0.000 0.627 97 A CB -0.471 18.560 19.000 0.051 0.000 0.815 97 A HN 0.673 nan 8.150 nan 0.000 0.443 98 M N -0.465 119.195 119.600 0.100 0.000 2.506 98 M HA 0.068 4.536 4.480 -0.020 0.000 0.260 98 M C 0.756 177.161 176.300 0.176 0.000 1.104 98 M CA 1.153 56.553 55.300 0.167 0.000 1.112 98 M CB -0.745 32.000 32.600 0.241 0.000 1.401 98 M HN 0.322 nan 8.290 nan 0.000 0.473 99 T N -0.624 113.942 114.554 0.019 0.000 2.912 99 T HA 0.620 4.958 4.350 -0.020 0.000 0.280 99 T C -2.698 171.949 174.700 -0.089 0.000 0.989 99 T CA -1.823 60.181 62.100 -0.160 0.000 0.995 99 T CB 0.702 69.362 68.868 -0.346 0.000 1.077 99 T HN -0.011 nan 8.240 nan 0.000 0.531 100 P HA 0.009 nan 4.420 nan 0.000 0.266 100 P C 1.104 178.369 177.300 -0.058 0.000 1.193 100 P CA -0.160 62.902 63.100 -0.064 0.000 0.770 100 P CB 0.417 32.072 31.700 -0.075 0.000 0.836 101 Q N 4.052 123.832 119.800 -0.034 0.000 2.118 101 Q HA -0.202 4.126 4.340 -0.020 0.000 0.211 101 Q C -0.871 175.106 176.000 -0.037 0.000 0.998 101 Q CA 2.629 58.416 55.803 -0.028 0.000 0.872 101 Q CB -1.873 26.855 28.738 -0.016 0.000 0.925 101 Q HN 0.395 nan 8.270 nan 0.000 0.414 102 P HA 0.002 nan 4.420 nan 0.000 0.230 102 P C -0.119 177.141 177.300 -0.066 0.000 1.158 102 P CA 0.661 63.730 63.100 -0.051 0.000 0.769 102 P CB -0.143 31.525 31.700 -0.052 0.000 0.807 103 L N 1.246 122.422 121.223 -0.079 0.000 2.356 103 L HA 0.154 4.481 4.340 -0.020 0.000 0.282 103 L C 1.110 177.937 176.870 -0.072 0.000 1.132 103 L CA 0.131 54.914 54.840 -0.094 0.000 0.923 103 L CB -0.144 41.835 42.059 -0.134 0.000 1.278 103 L HN 0.087 nan 8.230 nan 0.000 0.436 104 E N 0.236 120.402 120.200 -0.057 0.000 2.676 104 E HA 0.187 4.525 4.350 -0.020 0.000 0.222 104 E C -0.417 176.167 176.600 -0.026 0.000 0.968 104 E CA -0.358 56.020 56.400 -0.036 0.000 1.090 104 E CB 0.490 30.173 29.700 -0.028 0.000 1.066 104 E HN 0.366 nan 8.360 nan 0.000 0.496 105 C N 1.648 120.929 119.300 -0.032 0.000 2.340 105 C HA 0.612 5.060 4.460 -0.020 0.000 0.323 105 C C -0.074 174.915 174.990 -0.001 0.000 1.260 105 C CA -0.793 58.217 59.018 -0.014 0.000 1.464 105 C CB 0.968 28.693 27.740 -0.024 0.000 2.156 105 C HN 0.214 nan 8.230 nan 0.000 0.476 106 V N 3.335 123.268 119.914 0.031 0.000 2.435 106 V HA 0.450 4.558 4.120 -0.020 0.000 0.290 106 V C -0.551 175.618 176.094 0.125 0.000 1.030 106 V CA -0.395 61.940 62.300 0.058 0.000 0.881 106 V CB 1.482 33.332 31.823 0.044 0.000 0.983 106 V HN 0.760 nan 8.190 nan 0.000 0.445 107 F N 5.558 125.510 119.950 0.003 0.000 2.347 107 F HA 0.605 5.119 4.527 -0.022 0.000 0.366 107 F C -0.173 175.658 175.800 0.052 0.000 1.107 107 F CA -0.569 57.462 58.000 0.053 0.000 1.058 107 F CB 0.782 39.801 39.000 0.032 0.000 1.236 107 F HN 0.336 nan 8.300 nan 0.000 0.456 108 L N 6.035 127.179 121.223 -0.131 0.000 2.397 108 L HA 0.669 4.996 4.340 -0.020 0.000 0.271 108 L C 0.262 177.111 176.870 -0.036 0.000 1.148 108 L CA -0.183 54.614 54.840 -0.071 0.000 0.825 108 L CB 0.898 42.855 42.059 -0.169 0.000 1.117 108 L HN 0.784 nan 8.230 nan 0.000 0.456 109 A N 1.665 124.542 122.820 0.095 0.000 2.535 109 A HA 0.452 4.760 4.320 -0.020 0.000 0.296 109 A C -0.252 177.392 177.584 0.101 0.000 1.248 109 A CA -0.539 51.596 52.037 0.163 0.000 0.686 109 A CB 0.943 20.119 19.000 0.295 0.000 1.315 109 A HN 0.681 nan 8.150 nan 0.000 0.460 110 D N -0.124 120.348 120.400 0.119 0.000 2.262 110 D HA 0.125 4.753 4.640 -0.020 0.000 0.212 110 D C 0.892 177.224 176.300 0.054 0.000 0.964 110 D CA 1.714 55.761 54.000 0.078 0.000 0.875 110 D CB 0.226 41.083 40.800 0.095 0.000 0.996 110 D HN 0.610 nan 8.370 nan 0.000 0.497 111 S N -1.362 114.377 115.700 0.066 0.000 2.651 111 S HA 0.536 4.993 4.470 -0.020 0.000 0.279 111 S C 1.120 175.742 174.600 0.037 0.000 1.148 111 S CA -0.263 57.962 58.200 0.043 0.000 0.837 111 S CB 1.707 64.933 63.200 0.043 0.000 1.138 111 S HN -0.001 nan 8.310 nan 0.000 0.478 112 G N 1.174 109.984 108.800 0.017 0.000 2.418 112 G HA2 -0.095 3.853 3.960 -0.020 0.000 0.217 112 G HA3 -0.095 3.853 3.960 -0.020 0.000 0.217 112 G C 1.331 176.230 174.900 -0.002 0.000 1.158 112 G CA 1.095 46.197 45.100 0.004 0.000 0.771 112 G HN 0.709 nan 8.290 nan 0.000 0.545 113 S N -0.180 115.521 115.700 0.002 0.000 2.368 113 S HA -0.107 4.351 4.470 -0.020 0.000 0.225 113 S C 2.545 177.141 174.600 -0.007 0.000 1.030 113 S CA 1.170 59.361 58.200 -0.015 0.000 0.999 113 S CB -0.253 62.945 63.200 -0.003 0.000 0.844 113 S HN 0.182 nan 8.310 nan 0.000 0.459 114 V N 2.029 121.959 119.914 0.027 0.000 2.343 114 V HA -0.210 3.898 4.120 -0.020 0.000 0.247 114 V C 2.603 178.691 176.094 -0.011 0.000 1.051 114 V CA 1.666 63.994 62.300 0.047 0.000 1.036 114 V CB -1.201 30.693 31.823 0.118 0.000 0.654 114 V HN 0.541 nan 8.190 nan 0.000 0.451 115 A N -0.424 122.398 122.820 0.004 0.000 1.978 115 A HA -0.155 4.153 4.320 -0.020 0.000 0.220 115 A C 2.361 179.903 177.584 -0.070 0.000 1.170 115 A CA 2.077 54.104 52.037 -0.017 0.000 0.636 115 A CB -0.530 18.477 19.000 0.012 0.000 0.810 115 A HN 0.368 nan 8.150 nan 0.000 0.448 116 V N -0.078 119.794 119.914 -0.070 0.000 2.488 116 V HA -0.139 3.968 4.120 -0.020 0.000 0.246 116 V C 2.451 178.466 176.094 -0.131 0.000 1.046 116 V CA 1.684 63.918 62.300 -0.109 0.000 1.053 116 V CB -0.582 31.179 31.823 -0.103 0.000 0.679 116 V HN 0.515 nan 8.190 nan 0.000 0.458 117 E N 0.279 120.421 120.200 -0.096 0.000 2.058 117 E HA -0.197 4.141 4.350 -0.020 0.000 0.194 117 E C 2.348 178.889 176.600 -0.099 0.000 0.997 117 E CA 1.495 57.851 56.400 -0.073 0.000 0.801 117 E CB -0.518 29.181 29.700 -0.001 0.000 0.746 117 E HN 0.457 nan 8.360 nan 0.000 0.450 118 V N 1.772 121.567 119.914 -0.198 0.000 2.255 118 V HA -0.301 3.807 4.120 -0.020 0.000 0.247 118 V C 2.518 178.514 176.094 -0.164 0.000 1.051 118 V CA 2.020 64.167 62.300 -0.255 0.000 1.018 118 V CB -0.941 30.620 31.823 -0.436 0.000 0.641 118 V HN 0.289 nan 8.190 nan 0.000 0.445 119 A N -0.856 121.861 122.820 -0.172 0.000 1.908 119 A HA -0.271 4.037 4.320 -0.020 0.000 0.218 119 A C 2.237 179.786 177.584 -0.058 0.000 1.181 119 A CA 2.415 54.364 52.037 -0.148 0.000 0.627 119 A CB -0.501 18.417 19.000 -0.137 0.000 0.818 119 A HN 0.520 nan 8.150 nan 0.000 0.445 120 M N -1.011 118.553 119.600 -0.059 0.000 2.175 120 M HA -0.139 4.329 4.480 -0.020 0.000 0.264 120 M C 2.143 178.550 176.300 0.178 0.000 1.063 120 M CA 1.593 56.905 55.300 0.021 0.000 1.119 120 M CB -0.283 32.179 32.600 -0.230 0.000 1.377 120 M HN 0.346 nan 8.290 nan 0.000 0.415 121 K N 0.145 120.621 120.400 0.128 0.000 2.026 121 K HA -0.085 4.222 4.320 -0.020 0.000 0.208 121 K C 1.930 178.682 176.600 0.254 0.000 1.048 121 K CA 1.375 57.795 56.287 0.221 0.000 0.929 121 K CB -0.183 32.477 32.500 0.267 0.000 0.713 121 K HN 0.299 nan 8.250 nan 0.000 0.439 122 M N 0.567 120.240 119.600 0.122 0.000 2.088 122 M HA -0.271 4.197 4.480 -0.020 0.000 0.256 122 M C 2.467 178.781 176.300 0.024 0.000 1.071 122 M CA 2.010 57.268 55.300 -0.071 0.000 1.097 122 M CB -0.517 31.882 32.600 -0.335 0.000 1.315 122 M HN 0.269 nan 8.290 nan 0.000 0.406 123 A N 0.280 123.136 122.820 0.061 0.000 1.877 123 A HA -0.143 4.164 4.320 -0.020 0.000 0.216 123 A C 2.086 179.804 177.584 0.224 0.000 1.186 123 A CA 1.507 53.607 52.037 0.105 0.000 0.620 123 A CB -0.957 18.153 19.000 0.184 0.000 0.822 123 A HN 0.474 nan 8.150 nan 0.000 0.443 124 L N -1.168 120.199 121.223 0.241 0.000 1.994 124 L HA -0.242 4.086 4.340 -0.020 0.000 0.208 124 L C 2.938 179.928 176.870 0.201 0.000 1.071 124 L CA 1.697 56.675 54.840 0.230 0.000 0.745 124 L CB -0.745 41.439 42.059 0.207 0.000 0.892 124 L HN 0.484 nan 8.230 nan 0.000 0.431 125 Q N -0.951 118.957 119.800 0.180 0.000 2.096 125 Q HA -0.276 4.052 4.340 -0.020 0.000 0.204 125 Q C 2.134 178.192 176.000 0.096 0.000 0.982 125 Q CA 2.057 57.948 55.803 0.147 0.000 0.850 125 Q CB -0.268 28.592 28.738 0.203 0.000 0.901 125 Q HN 0.437 nan 8.270 nan 0.000 0.422 126 Y N -0.406 119.840 120.300 -0.090 0.000 2.070 126 Y HA -0.295 4.245 4.550 -0.018 0.000 0.280 126 Y C 1.568 177.295 175.900 -0.290 0.000 1.148 126 Y CA 2.017 59.951 58.100 -0.276 0.000 1.125 126 Y CB -0.613 37.559 38.460 -0.480 0.000 0.975 126 Y HN 0.153 nan 8.280 nan 0.000 0.492 127 W N 0.405 121.729 121.300 0.041 0.000 2.402 127 W HA -0.171 4.476 4.660 -0.022 0.000 0.286 127 W C 2.664 179.133 176.519 -0.084 0.000 1.221 127 W CA 1.027 58.329 57.345 -0.071 0.000 1.257 127 W CB -0.484 28.980 29.460 0.006 0.000 1.120 127 W HN 0.127 nan 8.180 nan 0.000 0.551 128 Q N 1.132 121.020 119.800 0.147 0.000 2.061 128 Q HA -0.218 4.110 4.340 -0.020 0.000 0.204 128 Q C 2.257 178.265 176.000 0.013 0.000 0.984 128 Q CA 2.187 58.035 55.803 0.076 0.000 0.846 128 Q CB -0.621 28.157 28.738 0.067 0.000 0.902 128 Q HN 0.299 nan 8.270 nan 0.000 0.421 129 A N 0.961 123.753 122.820 -0.046 0.000 1.972 129 A HA -0.133 4.175 4.320 -0.020 0.000 0.219 129 A C 1.808 179.322 177.584 -0.117 0.000 1.169 129 A CA 1.400 53.385 52.037 -0.088 0.000 0.635 129 A CB -0.225 18.700 19.000 -0.125 0.000 0.810 129 A HN 0.336 nan 8.150 nan 0.000 0.446 130 K N -0.977 119.326 120.400 -0.162 0.000 2.437 130 K HA 0.236 4.543 4.320 -0.020 0.000 0.198 130 K C 0.876 177.478 176.600 0.003 0.000 1.024 130 K CA 0.403 56.618 56.287 -0.119 0.000 1.148 130 K CB -0.090 32.288 32.500 -0.205 0.000 0.860 130 K HN 0.597 nan 8.250 nan 0.000 0.515 131 G N 2.248 111.057 108.800 0.016 0.000 2.225 131 G HA2 -0.296 3.652 3.960 -0.020 0.000 0.267 131 G HA3 -0.296 3.652 3.960 -0.020 0.000 0.267 131 G C -0.400 174.531 174.900 0.051 0.000 1.024 131 G CA 0.281 45.398 45.100 0.028 0.000 0.784 131 G HN 0.433 nan 8.290 nan 0.000 0.507 132 E N -0.256 120.010 120.200 0.110 0.000 2.179 132 E HA 0.606 4.944 4.350 -0.020 0.000 0.275 132 E C 0.487 177.099 176.600 0.020 0.000 0.945 132 E CA -0.240 56.200 56.400 0.066 0.000 0.792 132 E CB 1.347 31.095 29.700 0.079 0.000 1.125 132 E HN 0.487 nan 8.360 nan 0.000 0.397 133 A N 4.719 127.515 122.820 -0.040 0.000 2.990 133 A HA 0.175 4.483 4.320 -0.020 0.000 0.282 133 A C -0.174 177.343 177.584 -0.111 0.000 1.688 133 A CA -0.023 51.985 52.037 -0.050 0.000 1.391 133 A CB -0.316 18.658 19.000 -0.044 0.000 1.112 133 A HN 0.494 nan 8.150 nan 0.000 0.588 134 R N 1.245 121.661 120.500 -0.139 0.000 2.435 134 R HA 0.364 4.692 4.340 -0.020 0.000 0.308 134 R C -0.399 175.802 176.300 -0.165 0.000 0.975 134 R CA -0.197 55.745 56.100 -0.262 0.000 0.867 134 R CB 1.290 31.207 30.300 -0.638 0.000 1.171 134 R HN 0.784 nan 8.270 nan 0.000 0.470 135 Q N 1.495 121.199 119.800 -0.160 0.000 2.103 135 Q HA 0.244 4.571 4.340 -0.020 0.000 0.219 135 Q C -0.058 175.838 176.000 -0.174 0.000 0.784 135 Q CA -0.229 55.503 55.803 -0.118 0.000 1.014 135 Q CB 1.339 30.061 28.738 -0.026 0.000 1.183 135 Q HN 0.224 nan 8.270 nan 0.000 0.469 136 R N 0.474 120.813 120.500 -0.268 0.000 2.540 136 R HA 0.545 4.873 4.340 -0.020 0.000 0.287 136 R C -1.055 174.983 176.300 -0.436 0.000 0.980 136 R CA -0.530 55.435 56.100 -0.225 0.000 0.966 136 R CB 1.209 31.404 30.300 -0.176 0.000 1.106 136 R HN -0.073 nan 8.270 nan 0.000 0.480 137 F N 1.709 121.571 119.950 -0.146 0.000 2.458 137 F HA 0.326 4.840 4.527 -0.022 0.000 0.336 137 F C -0.181 175.466 175.800 -0.255 0.000 1.114 137 F CA -1.047 56.850 58.000 -0.172 0.000 0.987 137 F CB 1.423 40.325 39.000 -0.163 0.000 1.130 137 F HN 0.161 nan 8.300 nan 0.000 0.458 138 L N 3.272 124.450 121.223 -0.075 0.000 2.272 138 L HA 0.684 5.011 4.340 -0.020 0.000 0.289 138 L C -0.210 176.581 176.870 -0.131 0.000 1.032 138 L CA 0.344 55.087 54.840 -0.161 0.000 0.810 138 L CB 1.109 43.054 42.059 -0.189 0.000 1.205 138 L HN 0.689 nan 8.230 nan 0.000 0.422 139 T N 3.827 118.263 114.554 -0.198 0.000 2.716 139 T HA 0.577 4.915 4.350 -0.020 0.000 0.286 139 T C -0.813 173.896 174.700 0.014 0.000 1.052 139 T CA -0.473 61.537 62.100 -0.150 0.000 1.024 139 T CB 0.545 69.340 68.868 -0.123 0.000 1.349 139 T HN 0.300 nan 8.240 nan 0.000 0.525 140 F N 1.375 121.372 119.950 0.079 0.000 2.432 140 F HA 0.566 5.078 4.527 -0.024 0.000 0.329 140 F C 1.341 177.239 175.800 0.165 0.000 1.076 140 F CA -1.384 56.645 58.000 0.047 0.000 1.018 140 F CB 1.329 40.270 39.000 -0.099 0.000 1.201 140 F HN 0.307 nan 8.300 nan 0.000 0.489 141 R N 1.354 122.065 120.500 0.352 0.000 2.738 141 R HA 0.055 4.383 4.340 -0.020 0.000 0.268 141 R C 0.382 176.762 176.300 0.133 0.000 1.062 141 R CA 0.033 56.269 56.100 0.227 0.000 1.158 141 R CB 0.140 30.504 30.300 0.107 0.000 1.046 141 R HN 0.791 nan 8.270 nan 0.000 0.493 142 N N -1.426 117.329 118.700 0.091 0.000 2.909 142 N HA -0.143 4.585 4.740 -0.020 0.000 0.242 142 N C 0.089 175.660 175.510 0.102 0.000 0.975 142 N CA 1.225 54.313 53.050 0.062 0.000 0.921 142 N CB -0.958 37.533 38.487 0.007 0.000 1.112 142 N HN 0.823 nan 8.380 nan 0.000 0.581 143 G N -0.274 108.621 108.800 0.157 0.000 2.476 143 G HA2 0.406 4.354 3.960 -0.020 0.000 0.269 143 G HA3 0.406 4.354 3.960 -0.020 0.000 0.269 143 G C -1.016 173.911 174.900 0.045 0.000 1.195 143 G CA -0.069 45.091 45.100 0.100 0.000 0.843 143 G HN 0.249 nan 8.290 nan 0.000 0.545 144 Y N 0.017 120.124 120.300 -0.321 0.000 2.386 144 Y HA 0.497 5.034 4.550 -0.022 0.000 0.334 144 Y C -0.031 175.562 175.900 -0.512 0.000 1.002 144 Y CA -0.955 56.995 58.100 -0.250 0.000 1.068 144 Y CB 1.762 40.169 38.460 -0.087 0.000 1.203 144 Y HN 0.681 nan 8.280 nan 0.000 0.443 145 H N 3.346 122.011 119.070 -0.675 0.000 3.052 145 H HA 0.564 5.107 4.556 -0.022 0.000 0.257 145 H C 0.463 175.434 175.328 -0.595 0.000 1.193 145 H CA 0.064 55.818 56.048 -0.491 0.000 1.072 145 H CB 1.138 30.759 29.762 -0.235 0.000 1.685 145 H HN 0.967 nan 8.280 nan 0.000 0.630 146 G N 0.190 108.379 108.800 -1.018 0.000 2.343 146 G HA2 -0.156 3.792 3.960 -0.020 0.000 0.465 146 G HA3 -0.156 3.792 3.960 -0.020 0.000 0.465 146 G C -0.976 173.826 174.900 -0.163 0.000 1.282 146 G CA -0.265 44.579 45.100 -0.427 0.000 0.996 146 G HN 0.126 nan 8.290 nan 0.000 0.521 147 D N 0.011 120.414 120.400 0.006 0.000 2.441 147 D HA 0.210 4.837 4.640 -0.020 0.000 0.210 147 D C 1.666 177.888 176.300 -0.130 0.000 1.102 147 D CA 1.142 55.161 54.000 0.033 0.000 0.840 147 D CB 0.517 41.386 40.800 0.116 0.000 0.990 147 D HN 0.766 nan 8.370 nan 0.000 0.505 148 T N -2.204 112.277 114.554 -0.122 0.000 2.828 148 T HA 0.220 4.558 4.350 -0.020 0.000 0.290 148 T C 1.400 175.993 174.700 -0.178 0.000 1.019 148 T CA -0.580 61.416 62.100 -0.172 0.000 1.031 148 T CB 0.675 69.509 68.868 -0.055 0.000 1.001 148 T HN -0.174 nan 8.240 nan 0.000 0.531 149 F N 0.984 120.869 119.950 -0.109 0.000 2.069 149 F HA 0.021 4.536 4.527 -0.021 0.000 0.298 149 F C 2.868 178.599 175.800 -0.114 0.000 1.113 149 F CA 1.755 59.672 58.000 -0.138 0.000 1.214 149 F CB -0.891 38.066 39.000 -0.072 0.000 0.978 149 F HN 0.807 nan 8.300 nan 0.000 0.474 150 G N -0.602 108.256 108.800 0.097 0.000 2.421 150 G HA2 -0.211 3.737 3.960 -0.020 0.000 0.216 150 G HA3 -0.211 3.737 3.960 -0.020 0.000 0.216 150 G C 1.849 176.701 174.900 -0.080 0.000 1.171 150 G CA 0.836 45.925 45.100 -0.018 0.000 0.775 150 G HN 0.464 nan 8.290 nan 0.000 0.543 151 A N 0.758 123.535 122.820 -0.071 0.000 1.892 151 A HA -0.097 4.211 4.320 -0.020 0.000 0.218 151 A C 2.467 180.044 177.584 -0.012 0.000 1.188 151 A CA 2.082 54.071 52.037 -0.079 0.000 0.631 151 A CB -0.462 18.483 19.000 -0.091 0.000 0.822 151 A HN 0.381 nan 8.150 nan 0.000 0.447 152 M N 0.486 120.087 119.600 0.001 0.000 2.202 152 M HA -0.165 4.303 4.480 -0.020 0.000 0.262 152 M C 2.254 178.680 176.300 0.211 0.000 1.063 152 M CA 1.755 57.115 55.300 0.100 0.000 1.097 152 M CB -0.351 32.228 32.600 -0.034 0.000 1.382 152 M HN 0.658 nan 8.290 nan 0.000 0.413 153 S N -0.349 115.406 115.700 0.092 0.000 2.555 153 S HA -0.011 4.447 4.470 -0.020 0.000 0.230 153 S C 1.194 175.957 174.600 0.271 0.000 0.978 153 S CA 0.755 59.029 58.200 0.124 0.000 0.934 153 S CB -0.612 62.605 63.200 0.028 0.000 0.766 153 S HN 0.450 nan 8.310 nan 0.000 0.533 154 V N -2.680 117.369 119.914 0.225 0.000 3.346 154 V HA 0.484 4.592 4.120 -0.020 0.000 0.309 154 V C 0.576 176.941 176.094 0.452 0.000 1.457 154 V CA -1.085 61.356 62.300 0.235 0.000 1.069 154 V CB -1.361 30.427 31.823 -0.059 0.000 0.944 154 V HN 0.459 nan 8.190 nan 0.000 0.449 155 C N 1.606 121.174 119.300 0.446 0.000 2.520 155 C HA 0.436 4.884 4.460 -0.020 0.000 0.376 155 C C 0.756 175.921 174.990 0.292 0.000 1.268 155 C CA -0.015 59.209 59.018 0.343 0.000 2.414 155 C CB 0.571 28.491 27.740 0.301 0.000 2.521 155 C HN 0.730 nan 8.230 nan 0.000 0.618 156 D N 1.917 122.410 120.400 0.155 0.000 2.487 156 D HA 0.065 4.693 4.640 -0.020 0.000 0.243 156 D C -1.516 174.565 176.300 -0.366 0.000 1.154 156 D CA -0.611 53.363 54.000 -0.043 0.000 0.876 156 D CB 0.775 41.575 40.800 0.000 0.000 1.161 156 D HN 0.262 nan 8.370 nan 0.000 0.478 157 P HA -0.118 nan 4.420 nan 0.000 0.218 157 P C 0.428 177.490 177.300 -0.396 0.000 1.148 157 P CA 0.929 63.495 63.100 -0.890 0.000 0.822 157 P CB 0.238 31.568 31.700 -0.615 0.000 0.784 158 D N -1.151 119.106 120.400 -0.237 0.000 2.110 158 D HA -0.078 4.550 4.640 -0.020 0.000 0.202 158 D C 1.643 177.910 176.300 -0.055 0.000 0.975 158 D CA 0.920 54.855 54.000 -0.109 0.000 0.839 158 D CB -0.900 39.851 40.800 -0.082 0.000 0.996 158 D HN 0.063 nan 8.370 nan 0.000 0.464 159 N N 0.864 119.537 118.700 -0.045 0.000 2.104 159 N HA -0.093 4.635 4.740 -0.020 0.000 0.190 159 N C 1.500 177.047 175.510 0.062 0.000 1.024 159 N CA 0.889 53.947 53.050 0.012 0.000 0.853 159 N CB -0.284 38.220 38.487 0.027 0.000 1.008 159 N HN 0.017 nan 8.380 nan 0.000 0.424 160 S N 0.361 116.102 115.700 0.069 0.000 2.605 160 S HA 0.254 4.712 4.470 -0.020 0.000 0.217 160 S C 0.357 175.144 174.600 0.311 0.000 0.958 160 S CA -0.181 58.154 58.200 0.226 0.000 0.919 160 S CB -0.106 63.275 63.200 0.301 0.000 0.780 160 S HN 0.271 nan 8.310 nan 0.000 0.507 161 M N 1.193 120.887 119.600 0.156 0.000 2.399 161 M HA -0.225 4.242 4.480 -0.020 0.000 0.191 161 M C 0.267 176.700 176.300 0.220 0.000 0.732 161 M CA 0.394 55.773 55.300 0.132 0.000 0.512 161 M CB -2.058 30.599 32.600 0.095 0.000 1.191 161 M HN 0.504 nan 8.290 nan 0.000 0.894 162 H N -0.477 118.682 119.070 0.148 0.000 2.518 162 H HA -0.077 4.466 4.556 -0.021 0.000 0.289 162 H C 2.118 177.498 175.328 0.086 0.000 1.051 162 H CA 1.211 57.403 56.048 0.241 0.000 1.280 162 H CB 0.279 30.164 29.762 0.206 0.000 1.380 162 H HN 0.830 nan 8.280 nan 0.000 0.566 163 S N 0.677 116.436 115.700 0.098 0.000 2.442 163 S HA -0.115 4.343 4.470 -0.020 0.000 0.236 163 S C 1.988 176.519 174.600 -0.115 0.000 1.007 163 S CA 0.548 58.754 58.200 0.010 0.000 0.965 163 S CB -0.445 62.750 63.200 -0.008 0.000 0.773 163 S HN 0.368 nan 8.310 nan 0.000 0.504 164 L N -1.048 119.967 121.223 -0.346 0.000 2.141 164 L HA 0.019 4.346 4.340 -0.020 0.000 0.209 164 L C 1.679 178.157 176.870 -0.654 0.000 1.094 164 L CA 1.164 55.574 54.840 -0.717 0.000 0.763 164 L CB -0.369 40.871 42.059 -1.364 0.000 0.908 164 L HN 0.536 nan 8.230 nan 0.000 0.437 165 W N -1.273 120.110 121.300 0.138 0.000 2.862 165 W HA 0.256 4.904 4.660 -0.020 0.000 0.376 165 W C 0.662 177.273 176.519 0.154 0.000 1.028 165 W CA -0.854 56.591 57.345 0.166 0.000 1.757 165 W CB -0.091 29.505 29.460 0.226 0.000 1.128 165 W HN -0.231 nan 8.180 nan 0.000 0.566 166 K N 1.599 122.131 120.400 0.221 0.000 2.473 166 K HA 0.202 4.510 4.320 -0.020 0.000 0.277 166 K C 1.345 178.046 176.600 0.169 0.000 1.052 166 K CA 1.741 58.132 56.287 0.173 0.000 1.114 166 K CB -0.029 32.535 32.500 0.107 0.000 0.869 166 K HN 0.341 nan 8.250 nan 0.000 0.481 167 G N 3.298 112.190 108.800 0.155 0.000 2.213 167 G HA2 -0.331 3.617 3.960 -0.020 0.000 0.236 167 G HA3 -0.331 3.617 3.960 -0.020 0.000 0.236 167 G C 0.396 175.389 174.900 0.155 0.000 0.991 167 G CA 0.378 45.554 45.100 0.126 0.000 0.629 167 G HN 0.715 nan 8.290 nan 0.000 0.517 168 Y N 0.475 120.833 120.300 0.097 0.000 2.353 168 Y HA 0.586 5.123 4.550 -0.021 0.000 0.294 168 Y C 1.564 177.464 175.900 0.001 0.000 1.135 168 Y CA 0.305 58.433 58.100 0.047 0.000 1.176 168 Y CB 0.188 38.704 38.460 0.093 0.000 1.124 168 Y HN 0.180 nan 8.280 nan 0.000 0.537 169 L N 3.160 124.468 121.223 0.142 0.000 2.380 169 L HA 0.236 4.564 4.340 -0.020 0.000 0.273 169 L C -2.025 174.840 176.870 -0.007 0.000 1.138 169 L CA -2.023 52.830 54.840 0.020 0.000 0.832 169 L CB 0.373 42.443 42.059 0.018 0.000 1.124 169 L HN 0.102 nan 8.230 nan 0.000 0.454 170 P HA 0.051 nan 4.420 nan 0.000 0.268 170 P C -1.075 176.271 177.300 0.076 0.000 1.208 170 P CA -0.141 62.964 63.100 0.008 0.000 0.777 170 P CB 0.436 32.143 31.700 0.012 0.000 0.875 171 E N 1.907 122.162 120.200 0.093 0.000 2.081 171 E HA 0.209 4.546 4.350 -0.020 0.000 0.281 171 E C 0.004 176.690 176.600 0.144 0.000 0.986 171 E CA -0.500 55.996 56.400 0.160 0.000 0.796 171 E CB 0.453 30.236 29.700 0.138 0.000 1.085 171 E HN 0.362 nan 8.360 nan 0.000 0.398 172 N N 2.162 120.984 118.700 0.202 0.000 2.448 172 N HA 0.381 5.109 4.740 -0.020 0.000 0.274 172 N C -0.450 175.008 175.510 -0.086 0.000 1.239 172 N CA -0.424 52.621 53.050 -0.010 0.000 0.982 172 N CB 0.859 39.267 38.487 -0.132 0.000 1.199 172 N HN 0.276 nan 8.380 nan 0.000 0.576 173 L N 1.128 122.176 121.223 -0.291 0.000 2.275 173 L HA 0.418 4.746 4.340 -0.020 0.000 0.288 173 L C -0.810 175.850 176.870 -0.350 0.000 1.046 173 L CA -0.370 54.336 54.840 -0.223 0.000 0.805 173 L CB 0.272 42.159 42.059 -0.286 0.000 1.193 173 L HN 0.295 nan 8.230 nan 0.000 0.426 174 F N 2.250 122.221 119.950 0.035 0.000 2.434 174 F HA 0.570 5.085 4.527 -0.020 0.000 0.355 174 F C 0.565 176.427 175.800 0.104 0.000 1.115 174 F CA -0.533 57.518 58.000 0.085 0.000 1.010 174 F CB 1.483 40.535 39.000 0.088 0.000 1.234 174 F HN 0.462 nan 8.300 nan 0.000 0.439 175 A N 4.619 127.608 122.820 0.281 0.000 2.286 175 A HA 0.771 5.078 4.320 -0.020 0.000 0.286 175 A C -2.566 175.194 177.584 0.294 0.000 1.097 175 A CA -1.794 50.425 52.037 0.305 0.000 0.821 175 A CB 0.153 19.423 19.000 0.451 0.000 1.076 175 A HN 0.397 nan 8.150 nan 0.000 0.490 176 P HA 0.260 nan 4.420 nan 0.000 0.268 176 P C -0.137 177.095 177.300 -0.112 0.000 1.205 176 P CA 0.242 63.384 63.100 0.071 0.000 0.771 176 P CB 0.453 32.194 31.700 0.069 0.000 0.858 177 A N 5.489 128.205 122.820 -0.174 0.000 2.565 177 A HA 0.189 4.496 4.320 -0.020 0.000 0.237 177 A C -1.955 175.276 177.584 -0.589 0.000 1.053 177 A CA -0.617 51.176 52.037 -0.405 0.000 0.755 177 A CB -1.473 17.397 19.000 -0.218 0.000 0.980 177 A HN 0.409 nan 8.150 nan 0.000 0.506 178 P HA 0.092 nan 4.420 nan 0.000 0.267 178 P C 0.237 177.374 177.300 -0.272 0.000 1.205 178 P CA 0.053 62.609 63.100 -0.906 0.000 0.765 178 P CB 0.676 31.398 31.700 -1.631 0.000 0.828 179 Q N 0.685 120.477 119.800 -0.013 0.000 2.297 179 Q HA 0.076 4.404 4.340 -0.020 0.000 0.203 179 Q C 0.289 176.348 176.000 0.098 0.000 0.931 179 Q CA 0.753 56.568 55.803 0.020 0.000 0.885 179 Q CB -0.144 28.594 28.738 -0.000 0.000 0.991 179 Q HN 0.420 nan 8.270 nan 0.000 0.498 180 S N 1.812 117.637 115.700 0.209 0.000 2.537 180 S HA 0.153 4.611 4.470 -0.020 0.000 0.286 180 S C 0.271 175.070 174.600 0.332 0.000 1.299 180 S CA 0.000 58.357 58.200 0.261 0.000 1.067 180 S CB 0.674 64.098 63.200 0.375 0.000 0.864 180 S HN 0.132 nan 8.310 nan 0.000 0.494 181 R N 1.463 122.109 120.500 0.243 0.000 2.560 181 R HA 0.247 4.575 4.340 -0.020 0.000 0.270 181 R C 1.382 177.791 176.300 0.181 0.000 1.074 181 R CA -0.754 55.458 56.100 0.186 0.000 1.140 181 R CB 0.205 30.570 30.300 0.108 0.000 1.073 181 R HN 0.561 nan 8.270 nan 0.000 0.527 182 M N 1.362 120.997 119.600 0.059 0.000 2.099 182 M HA -0.133 4.335 4.480 -0.020 0.000 0.262 182 M C 0.958 177.223 176.300 -0.058 0.000 1.067 182 M CA 1.897 57.149 55.300 -0.079 0.000 1.124 182 M CB -0.309 32.202 32.600 -0.148 0.000 1.353 182 M HN 0.545 nan 8.290 nan 0.000 0.410 183 D N 0.199 120.595 120.400 -0.006 0.000 2.123 183 D HA -0.066 4.562 4.640 -0.020 0.000 0.196 183 D C 1.320 177.651 176.300 0.051 0.000 0.992 183 D CA 1.586 55.593 54.000 0.012 0.000 0.833 183 D CB -0.417 40.394 40.800 0.019 0.000 0.954 183 D HN 0.522 nan 8.370 nan 0.000 0.455 184 G N -0.626 108.234 108.800 0.100 0.000 2.882 184 G HA2 0.477 4.424 3.960 -0.020 0.000 0.164 184 G HA3 0.477 4.424 3.960 -0.020 0.000 0.164 184 G C -0.125 174.924 174.900 0.247 0.000 1.429 184 G CA 0.332 45.516 45.100 0.140 0.000 1.059 184 G HN 0.294 nan 8.290 nan 0.000 0.581 185 E N -0.967 119.354 120.200 0.202 0.000 2.227 185 E HA 0.496 4.834 4.350 -0.020 0.000 0.268 185 E C -0.988 175.708 176.600 0.160 0.000 0.990 185 E CA -1.102 55.408 56.400 0.184 0.000 0.856 185 E CB 1.267 31.022 29.700 0.092 0.000 1.159 185 E HN 0.558 nan 8.360 nan 0.000 0.401 186 W N 2.368 123.570 121.300 -0.163 0.000 2.351 186 W HA 0.489 5.142 4.660 -0.011 0.000 0.311 186 W C -1.258 175.167 176.519 -0.157 0.000 1.168 186 W CA -0.212 56.962 57.345 -0.286 0.000 1.200 186 W CB 1.173 30.339 29.460 -0.489 0.000 1.221 186 W HN 0.709 nan 8.180 nan 0.000 0.519 187 D N 3.819 123.618 120.400 -1.001 0.000 2.505 187 D HA 0.083 4.711 4.640 -0.020 0.000 0.250 187 D C 0.643 176.224 176.300 -1.199 0.000 1.164 187 D CA -0.193 53.334 54.000 -0.787 0.000 0.870 187 D CB 1.534 42.079 40.800 -0.426 0.000 1.160 187 D HN 0.377 nan 8.370 nan 0.000 0.549 188 E N 2.432 122.146 120.200 -0.808 0.000 2.409 188 E HA -0.120 4.218 4.350 -0.020 0.000 0.198 188 E C 1.468 177.860 176.600 -0.347 0.000 1.024 188 E CA 0.295 56.387 56.400 -0.514 0.000 0.861 188 E CB 0.209 29.855 29.700 -0.090 0.000 0.788 188 E HN 0.544 nan 8.360 nan 0.000 0.521 189 R N 0.772 121.088 120.500 -0.307 0.000 2.152 189 R HA -0.143 4.185 4.340 -0.020 0.000 0.232 189 R C 1.791 178.003 176.300 -0.147 0.000 1.117 189 R CA 0.964 56.961 56.100 -0.171 0.000 0.981 189 R CB 0.007 30.224 30.300 -0.138 0.000 0.870 189 R HN 0.068 nan 8.270 nan 0.000 0.451 190 D N 0.206 120.439 120.400 -0.277 0.000 2.158 190 D HA -0.184 4.443 4.640 -0.020 0.000 0.197 190 D C 1.631 178.000 176.300 0.115 0.000 0.995 190 D CA 1.168 55.111 54.000 -0.095 0.000 0.846 190 D CB 0.102 40.745 40.800 -0.262 0.000 0.941 190 D HN 0.105 nan 8.370 nan 0.000 0.456 191 M N 0.258 119.811 119.600 -0.079 0.000 2.460 191 M HA -0.073 4.395 4.480 -0.020 0.000 0.263 191 M C 2.303 178.737 176.300 0.223 0.000 1.071 191 M CA 0.401 55.756 55.300 0.091 0.000 1.096 191 M CB -0.990 31.613 32.600 0.005 0.000 1.408 191 M HN 0.054 nan 8.290 nan 0.000 0.463 192 V N -1.105 118.890 119.914 0.135 0.000 2.231 192 V HA -0.145 3.963 4.120 -0.020 0.000 0.248 192 V C 2.321 178.524 176.094 0.181 0.000 1.054 192 V CA 2.283 64.660 62.300 0.128 0.000 1.015 192 V CB -2.294 29.569 31.823 0.068 0.000 0.638 192 V HN 0.372 nan 8.190 nan 0.000 0.444 193 G N -0.502 108.419 108.800 0.202 0.000 2.586 193 G HA2 -0.366 3.582 3.960 -0.020 0.000 0.218 193 G HA3 -0.366 3.582 3.960 -0.020 0.000 0.218 193 G C 1.510 176.572 174.900 0.269 0.000 1.216 193 G CA 1.383 46.608 45.100 0.209 0.000 0.786 193 G HN 0.586 nan 8.290 nan 0.000 0.583 194 F N 2.483 122.589 119.950 0.260 0.000 2.087 194 F HA -0.159 4.358 4.527 -0.016 0.000 0.299 194 F C 2.876 178.794 175.800 0.195 0.000 1.100 194 F CA 1.927 60.093 58.000 0.277 0.000 1.226 194 F CB -0.345 38.942 39.000 0.478 0.000 0.983 194 F HN 0.245 nan 8.300 nan 0.000 0.479 195 A N 0.254 123.287 122.820 0.355 0.000 1.877 195 A HA -0.221 4.087 4.320 -0.020 0.000 0.216 195 A C 2.331 179.956 177.584 0.067 0.000 1.186 195 A CA 1.750 53.906 52.037 0.197 0.000 0.620 195 A CB -0.941 18.178 19.000 0.199 0.000 0.822 195 A HN 0.490 nan 8.150 nan 0.000 0.443 196 R N -0.288 120.260 120.500 0.079 0.000 2.096 196 R HA -0.142 4.185 4.340 -0.020 0.000 0.240 196 R C 2.013 178.323 176.300 0.016 0.000 1.139 196 R CA 1.907 58.033 56.100 0.043 0.000 0.952 196 R CB -0.494 29.842 30.300 0.060 0.000 0.854 196 R HN 0.510 nan 8.270 nan 0.000 0.436 197 L N 0.128 121.360 121.223 0.016 0.000 2.017 197 L HA -0.214 4.114 4.340 -0.020 0.000 0.208 197 L C 2.728 179.584 176.870 -0.023 0.000 1.073 197 L CA 1.317 56.178 54.840 0.035 0.000 0.745 197 L CB -0.412 41.623 42.059 -0.040 0.000 0.894 197 L HN 0.335 nan 8.230 nan 0.000 0.432 198 M N 0.226 119.720 119.600 -0.178 0.000 2.082 198 M HA -0.216 4.252 4.480 -0.020 0.000 0.258 198 M C 2.281 178.505 176.300 -0.126 0.000 1.069 198 M CA 2.215 57.400 55.300 -0.191 0.000 1.102 198 M CB -0.599 31.883 32.600 -0.197 0.000 1.336 198 M HN 0.205 nan 8.290 nan 0.000 0.404 199 A N -0.427 122.335 122.820 -0.098 0.000 1.877 199 A HA 0.021 4.329 4.320 -0.020 0.000 0.216 199 A C 2.375 179.856 177.584 -0.170 0.000 1.186 199 A CA 2.358 54.326 52.037 -0.114 0.000 0.620 199 A CB -1.525 17.434 19.000 -0.068 0.000 0.822 199 A HN 0.678 nan 8.150 nan 0.000 0.443 200 A N -1.437 121.263 122.820 -0.201 0.000 2.015 200 A HA -0.057 4.251 4.320 -0.020 0.000 0.219 200 A C 1.577 178.786 177.584 -0.624 0.000 1.163 200 A CA 1.737 53.527 52.037 -0.413 0.000 0.646 200 A CB -0.550 18.142 19.000 -0.513 0.000 0.806 200 A HN 0.726 nan 8.150 nan 0.000 0.448 201 H N -1.731 117.265 119.070 -0.124 0.000 2.916 201 H HA 0.152 4.696 4.556 -0.021 0.000 0.262 201 H C 1.665 176.873 175.328 -0.200 0.000 1.178 201 H CA 0.168 56.134 56.048 -0.135 0.000 1.090 201 H CB 0.251 29.939 29.762 -0.124 0.000 1.657 201 H HN 0.628 nan 8.280 nan 0.000 0.601 202 R N 0.174 120.555 120.500 -0.199 0.000 2.140 202 R HA -0.228 4.099 4.340 -0.020 0.000 0.250 202 R C 0.596 176.714 176.300 -0.303 0.000 1.150 202 R CA 2.199 58.127 56.100 -0.287 0.000 0.966 202 R CB -0.840 29.227 30.300 -0.388 0.000 0.869 202 R HN 0.488 nan 8.270 nan 0.000 0.445 203 H N 0.481 119.481 119.070 -0.117 0.000 2.524 203 H HA -0.002 4.542 4.556 -0.020 0.000 0.282 203 H C 1.116 176.326 175.328 -0.197 0.000 1.016 203 H CA 1.226 57.182 56.048 -0.152 0.000 1.270 203 H CB 0.210 29.905 29.762 -0.112 0.000 1.394 203 H HN 0.684 nan 8.280 nan 0.000 0.568 204 E N 0.428 120.581 120.200 -0.078 0.000 2.526 204 E HA 0.141 4.479 4.350 -0.020 0.000 0.208 204 E C -0.158 176.300 176.600 -0.236 0.000 0.997 204 E CA -0.121 56.197 56.400 -0.135 0.000 0.961 204 E CB 0.528 30.199 29.700 -0.049 0.000 1.030 204 E HN 0.287 nan 8.360 nan 0.000 0.483 205 I N 2.050 122.463 120.570 -0.261 0.000 2.396 205 I HA 0.124 4.282 4.170 -0.020 0.000 0.289 205 I C 1.150 177.014 176.117 -0.422 0.000 1.056 205 I CA -0.286 60.831 61.300 -0.305 0.000 1.365 205 I CB 1.476 39.340 38.000 -0.227 0.000 1.407 205 I HN 0.175 nan 8.210 nan 0.000 0.509 206 A N 5.694 128.238 122.820 -0.460 0.000 1.930 206 A HA 0.488 4.796 4.320 -0.020 0.000 0.215 206 A C 0.992 178.565 177.584 -0.018 0.000 1.176 206 A CA 1.200 53.043 52.037 -0.324 0.000 0.632 206 A CB 0.055 18.838 19.000 -0.362 0.000 0.819 206 A HN 0.792 nan 8.150 nan 0.000 0.445 207 A N -2.020 120.677 122.820 -0.205 0.000 2.605 207 A HA 0.541 4.849 4.320 -0.020 0.000 0.294 207 A C -1.276 176.320 177.584 0.019 0.000 1.062 207 A CA -0.368 51.666 52.037 -0.005 0.000 0.682 207 A CB 0.703 19.758 19.000 0.092 0.000 1.278 207 A HN 0.428 nan 8.150 nan 0.000 0.410 208 V N 2.361 122.301 119.914 0.044 0.000 2.364 208 V HA 0.457 4.564 4.120 -0.020 0.000 0.272 208 V C -0.124 175.971 176.094 0.001 0.000 1.036 208 V CA -0.091 62.230 62.300 0.035 0.000 0.880 208 V CB 0.977 32.860 31.823 0.100 0.000 0.991 208 V HN 0.711 nan 8.190 nan 0.000 0.460 209 I N 7.800 128.347 120.570 -0.039 0.000 2.404 209 I HA 0.735 4.892 4.170 -0.020 0.000 0.293 209 I C -0.618 175.423 176.117 -0.128 0.000 0.992 209 I CA -0.458 60.773 61.300 -0.116 0.000 1.149 209 I CB 1.022 38.882 38.000 -0.234 0.000 1.315 209 I HN 0.726 nan 8.210 nan 0.000 0.446 210 I N 2.692 123.242 120.570 -0.035 0.000 3.004 210 I HA 0.509 4.667 4.170 -0.020 0.000 0.305 210 I C -1.526 174.744 176.117 0.257 0.000 1.312 210 I CA -0.897 60.461 61.300 0.095 0.000 0.992 210 I CB 2.273 40.217 38.000 -0.094 0.000 1.282 210 I HN 0.493 nan 8.210 nan 0.000 0.449 211 E N 4.516 124.912 120.200 0.327 0.000 2.194 211 E HA 0.363 4.701 4.350 -0.020 0.000 0.284 211 E C -2.453 174.339 176.600 0.320 0.000 1.035 211 E CA -1.715 54.848 56.400 0.272 0.000 0.836 211 E CB 0.925 30.754 29.700 0.215 0.000 1.070 211 E HN 0.382 nan 8.360 nan 0.000 0.401 212 P HA 0.041 nan 4.420 nan 0.000 0.282 212 P C 0.648 177.975 177.300 0.046 0.000 1.262 212 P CA -0.084 63.145 63.100 0.215 0.000 0.773 212 P CB 0.786 32.572 31.700 0.143 0.000 0.879 213 I N 0.381 120.759 120.570 -0.320 0.000 4.381 213 I HA -0.275 3.883 4.170 -0.020 0.000 0.070 213 I C 0.377 176.247 176.117 -0.413 0.000 0.586 213 I CA 1.517 62.370 61.300 -0.745 0.000 1.055 213 I CB -2.117 35.642 38.000 -0.402 0.000 0.943 213 I HN 0.174 nan 8.210 nan 0.000 0.171 214 V N 3.720 123.603 119.914 -0.051 0.000 2.357 214 V HA 0.334 4.442 4.120 -0.020 0.000 0.284 214 V C 0.403 176.596 176.094 0.165 0.000 1.018 214 V CA -0.487 61.850 62.300 0.062 0.000 0.841 214 V CB 1.529 33.389 31.823 0.062 0.000 0.991 214 V HN 0.241 nan 8.190 nan 0.000 0.437 215 Q N 3.218 123.127 119.800 0.182 0.000 2.361 215 Q HA 0.343 4.671 4.340 -0.020 0.000 0.250 215 Q C 1.085 177.146 176.000 0.101 0.000 1.023 215 Q CA 0.077 55.973 55.803 0.155 0.000 0.915 215 Q CB 1.719 30.534 28.738 0.129 0.000 1.238 215 Q HN 0.941 nan 8.270 nan 0.000 0.451 216 G N 1.923 110.814 108.800 0.152 0.000 2.688 216 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.211 216 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.211 216 G C 1.168 176.058 174.900 -0.016 0.000 1.399 216 G CA 0.663 45.842 45.100 0.131 0.000 0.901 216 G HN 0.660 nan 8.290 nan 0.000 0.555 217 A N 0.202 123.029 122.820 0.012 0.000 2.032 217 A HA 0.124 4.432 4.320 -0.020 0.000 0.221 217 A C 2.391 179.949 177.584 -0.044 0.000 1.165 217 A CA 2.075 53.989 52.037 -0.206 0.000 0.645 217 A CB -0.798 17.744 19.000 -0.763 0.000 0.807 217 A HN 0.797 nan 8.150 nan 0.000 0.453 218 G N -2.174 106.642 108.800 0.027 0.000 3.088 218 G HA2 0.390 4.338 3.960 -0.020 0.000 0.212 218 G HA3 0.390 4.338 3.960 -0.020 0.000 0.212 218 G C 0.803 175.714 174.900 0.018 0.000 1.173 218 G CA 0.670 45.799 45.100 0.049 0.000 0.779 218 G HN 1.530 nan 8.290 nan 0.000 0.540 219 G N -0.599 108.196 108.800 -0.007 0.000 2.789 219 G HA2 -0.091 3.857 3.960 -0.020 0.000 0.218 219 G HA3 -0.091 3.857 3.960 -0.020 0.000 0.218 219 G C 0.561 175.395 174.900 -0.111 0.000 0.980 219 G CA -0.144 44.912 45.100 -0.074 0.000 0.848 219 G HN 0.268 nan 8.290 nan 0.000 0.591 220 M N 0.218 119.742 119.600 -0.127 0.000 2.175 220 M HA -0.157 4.311 4.480 -0.020 0.000 0.192 220 M C 0.495 176.755 176.300 -0.066 0.000 0.473 220 M CA 0.890 56.100 55.300 -0.151 0.000 0.414 220 M CB -1.891 30.550 32.600 -0.264 0.000 1.069 220 M HN 0.585 nan 8.290 nan 0.000 0.933 221 R N 0.322 120.815 120.500 -0.013 0.000 2.357 221 R HA 0.661 4.989 4.340 -0.020 0.000 0.296 221 R C 0.309 176.652 176.300 0.070 0.000 1.052 221 R CA -0.202 55.913 56.100 0.025 0.000 0.988 221 R CB 0.905 31.225 30.300 0.033 0.000 1.025 221 R HN 0.400 nan 8.270 nan 0.000 0.469 222 M N 4.598 124.233 119.600 0.058 0.000 2.018 222 M HA 0.279 4.747 4.480 -0.020 0.000 0.311 222 M C -1.140 175.200 176.300 0.067 0.000 0.928 222 M CA -0.819 54.489 55.300 0.013 0.000 0.911 222 M CB 0.917 33.500 32.600 -0.030 0.000 1.447 222 M HN 0.552 nan 8.290 nan 0.000 0.407 223 Y N -1.087 119.221 120.300 0.013 0.000 2.596 223 Y HA 0.585 5.127 4.550 -0.013 0.000 0.326 223 Y C -0.054 175.941 175.900 0.158 0.000 1.167 223 Y CA -1.257 56.897 58.100 0.089 0.000 1.246 223 Y CB 0.594 39.081 38.460 0.044 0.000 1.347 223 Y HN 0.447 nan 8.280 nan 0.000 0.515 224 H N 2.671 122.019 119.070 0.463 0.000 2.848 224 H HA 0.153 4.698 4.556 -0.017 0.000 0.317 224 H C -1.893 173.633 175.328 0.330 0.000 1.046 224 H CA -1.958 54.301 56.048 0.350 0.000 1.470 224 H CB 1.727 31.776 29.762 0.478 0.000 1.483 224 H HN 0.514 nan 8.280 nan 0.000 0.548 225 P HA -0.144 nan 4.420 nan 0.000 0.221 225 P C 1.270 178.720 177.300 0.250 0.000 1.145 225 P CA 0.954 64.141 63.100 0.146 0.000 0.795 225 P CB 0.392 32.090 31.700 -0.002 0.000 0.775 226 E N -0.961 119.460 120.200 0.368 0.000 2.130 226 E HA -0.210 4.128 4.350 -0.020 0.000 0.196 226 E C 1.714 178.155 176.600 -0.266 0.000 0.998 226 E CA 1.372 57.649 56.400 -0.206 0.000 0.806 226 E CB -1.011 28.162 29.700 -0.880 0.000 0.738 226 E HN 0.252 nan 8.360 nan 0.000 0.459 227 W N 0.472 121.766 121.300 -0.010 0.000 2.302 227 W HA -0.235 4.409 4.660 -0.026 0.000 0.320 227 W C 2.135 178.715 176.519 0.102 0.000 1.241 227 W CA 1.558 58.992 57.345 0.148 0.000 1.264 227 W CB -0.390 29.334 29.460 0.440 0.000 1.154 227 W HN 0.132 nan 8.180 nan 0.000 0.483 228 L N -0.119 121.359 121.223 0.425 0.000 2.012 228 L HA -0.273 4.055 4.340 -0.020 0.000 0.210 228 L C 2.430 179.374 176.870 0.124 0.000 1.073 228 L CA 1.546 56.543 54.840 0.263 0.000 0.748 228 L CB -1.060 41.130 42.059 0.219 0.000 0.891 228 L HN -0.020 nan 8.230 nan 0.000 0.431 229 K N -0.298 120.135 120.400 0.055 0.000 2.044 229 K HA -0.194 4.114 4.320 -0.020 0.000 0.210 229 K C 2.398 178.973 176.600 -0.041 0.000 1.049 229 K CA 1.365 57.642 56.287 -0.017 0.000 0.927 229 K CB 0.037 32.490 32.500 -0.079 0.000 0.713 229 K HN 0.177 nan 8.250 nan 0.000 0.443 230 R N 0.377 120.821 120.500 -0.093 0.000 2.073 230 R HA -0.096 4.231 4.340 -0.020 0.000 0.234 230 R C 2.367 178.672 176.300 0.009 0.000 1.134 230 R CA 1.316 57.364 56.100 -0.088 0.000 0.952 230 R CB -0.684 29.495 30.300 -0.201 0.000 0.850 230 R HN 0.305 nan 8.270 nan 0.000 0.433 231 I N 0.608 121.205 120.570 0.044 0.000 2.208 231 I HA -0.307 3.850 4.170 -0.020 0.000 0.245 231 I C 2.747 178.913 176.117 0.081 0.000 1.097 231 I CA 1.296 62.627 61.300 0.052 0.000 1.363 231 I CB -0.258 37.754 38.000 0.021 0.000 1.051 231 I HN 0.060 nan 8.210 nan 0.000 0.413 232 R N 1.526 122.062 120.500 0.060 0.000 2.083 232 R HA -0.192 4.135 4.340 -0.020 0.000 0.237 232 R C 2.088 178.416 176.300 0.047 0.000 1.137 232 R CA 1.715 57.844 56.100 0.048 0.000 0.951 232 R CB -0.213 30.107 30.300 0.033 0.000 0.851 232 R HN 0.034 nan 8.270 nan 0.000 0.434 233 K N 0.185 120.607 120.400 0.036 0.000 2.057 233 K HA -0.005 4.303 4.320 -0.020 0.000 0.207 233 K C 1.984 178.619 176.600 0.059 0.000 1.049 233 K CA 1.525 57.833 56.287 0.034 0.000 0.931 233 K CB -0.393 32.115 32.500 0.013 0.000 0.714 233 K HN 0.243 nan 8.250 nan 0.000 0.440 234 I N -0.054 120.570 120.570 0.091 0.000 2.179 234 I HA -0.365 3.792 4.170 -0.020 0.000 0.242 234 I C 2.044 178.230 176.117 0.116 0.000 1.088 234 I CA 1.059 62.437 61.300 0.130 0.000 1.357 234 I CB -0.220 37.925 38.000 0.242 0.000 1.051 234 I HN 0.120 nan 8.210 nan 0.000 0.409 235 C N 0.413 119.785 119.300 0.120 0.000 2.429 235 C HA -0.163 4.285 4.460 -0.020 0.000 0.277 235 C C 2.455 177.496 174.990 0.085 0.000 1.262 235 C CA 0.683 59.763 59.018 0.103 0.000 1.733 235 C CB -1.034 26.763 27.740 0.095 0.000 2.010 235 C HN 0.518 nan 8.230 nan 0.000 0.483 236 D N 0.291 120.731 120.400 0.068 0.000 2.092 236 D HA -0.163 4.465 4.640 -0.020 0.000 0.193 236 D C 2.305 178.642 176.300 0.061 0.000 0.994 236 D CA 1.227 55.261 54.000 0.056 0.000 0.828 236 D CB -0.542 40.282 40.800 0.040 0.000 0.963 236 D HN 0.502 nan 8.370 nan 0.000 0.450 237 R N 0.732 121.266 120.500 0.057 0.000 2.096 237 R HA -0.106 4.221 4.340 -0.020 0.000 0.235 237 R C 1.418 177.749 176.300 0.052 0.000 1.127 237 R CA 1.165 57.295 56.100 0.050 0.000 0.968 237 R CB 0.116 30.442 30.300 0.044 0.000 0.861 237 R HN 0.108 nan 8.270 nan 0.000 0.440 238 E N -0.731 119.501 120.200 0.054 0.000 2.442 238 E HA 0.049 4.387 4.350 -0.020 0.000 0.195 238 E C 0.764 177.404 176.600 0.066 0.000 1.030 238 E CA 0.766 57.187 56.400 0.035 0.000 0.869 238 E CB 0.671 30.373 29.700 0.004 0.000 0.857 238 E HN 0.634 nan 8.360 nan 0.000 0.505 239 G N 2.012 110.880 108.800 0.114 0.000 2.171 239 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.238 239 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.238 239 G C 0.133 175.227 174.900 0.323 0.000 1.039 239 G CA 0.159 45.383 45.100 0.206 0.000 0.759 239 G HN 0.209 nan 8.290 nan 0.000 0.501 240 I N 0.219 120.919 120.570 0.216 0.000 2.525 240 I HA 0.464 4.622 4.170 -0.020 0.000 0.301 240 I C 1.022 177.260 176.117 0.202 0.000 0.992 240 I CA -1.183 60.264 61.300 0.244 0.000 1.162 240 I CB 1.486 39.537 38.000 0.085 0.000 1.332 240 I HN -0.044 nan 8.210 nan 0.000 0.458 241 L N 5.339 126.694 121.223 0.219 0.000 2.397 241 L HA 0.259 4.586 4.340 -0.020 0.000 0.271 241 L C -0.487 176.404 176.870 0.035 0.000 1.148 241 L CA -0.385 54.480 54.840 0.041 0.000 0.825 241 L CB 0.804 42.829 42.059 -0.056 0.000 1.117 241 L HN 0.375 nan 8.230 nan 0.000 0.456 242 L N 4.577 125.797 121.223 -0.006 0.000 2.305 242 L HA 0.536 4.864 4.340 -0.020 0.000 0.284 242 L C -0.556 176.295 176.870 -0.032 0.000 1.013 242 L CA 0.085 54.925 54.840 -0.000 0.000 0.819 242 L CB 1.212 43.276 42.059 0.008 0.000 1.227 242 L HN 0.345 nan 8.230 nan 0.000 0.417 243 I N 5.020 125.573 120.570 -0.028 0.000 2.359 243 I HA 0.625 4.782 4.170 -0.020 0.000 0.294 243 I C 0.042 176.132 176.117 -0.044 0.000 0.987 243 I CA -0.462 60.806 61.300 -0.054 0.000 1.225 243 I CB 1.736 39.695 38.000 -0.067 0.000 1.366 243 I HN 0.805 nan 8.210 nan 0.000 0.466 244 A N 4.723 127.517 122.820 -0.042 0.000 2.287 244 A HA 0.392 4.700 4.320 -0.020 0.000 0.317 244 A C -0.798 176.787 177.584 0.001 0.000 1.220 244 A CA -0.523 51.511 52.037 -0.004 0.000 0.835 244 A CB 0.697 19.696 19.000 -0.001 0.000 1.180 244 A HN 0.652 nan 8.150 nan 0.000 0.500 245 D N 2.468 122.904 120.400 0.060 0.000 2.411 245 D HA 0.183 4.811 4.640 -0.020 0.000 0.225 245 D C 0.146 176.499 176.300 0.090 0.000 1.156 245 D CA 0.123 54.175 54.000 0.086 0.000 0.874 245 D CB 0.660 41.593 40.800 0.221 0.000 1.034 245 D HN 0.562 nan 8.370 nan 0.000 0.502 246 E N 3.539 123.767 120.200 0.047 0.000 2.585 246 E HA 0.113 4.451 4.350 -0.020 0.000 0.206 246 E C 1.540 178.164 176.600 0.040 0.000 1.007 246 E CA -0.204 56.228 56.400 0.054 0.000 1.028 246 E CB 0.620 30.355 29.700 0.057 0.000 1.087 246 E HN 0.604 nan 8.360 nan 0.000 0.455 247 I N 0.967 121.550 120.570 0.022 0.000 2.361 247 I HA -0.273 3.885 4.170 -0.020 0.000 0.251 247 I C 2.330 178.389 176.117 -0.097 0.000 1.133 247 I CA 1.348 62.641 61.300 -0.013 0.000 1.413 247 I CB 0.026 38.008 38.000 -0.028 0.000 1.073 247 I HN 0.117 nan 8.210 nan 0.000 0.424 248 A N -0.020 122.727 122.820 -0.122 0.000 1.956 248 A HA -0.079 4.229 4.320 -0.020 0.000 0.212 248 A C 2.294 179.844 177.584 -0.056 0.000 1.188 248 A CA 1.320 53.209 52.037 -0.247 0.000 0.675 248 A CB -0.736 18.103 19.000 -0.269 0.000 0.845 248 A HN 0.431 nan 8.150 nan 0.000 0.455 249 T N -2.475 112.096 114.554 0.029 0.000 3.081 249 T HA 0.320 4.658 4.350 -0.020 0.000 0.255 249 T C 1.063 175.779 174.700 0.026 0.000 1.113 249 T CA 0.491 62.629 62.100 0.064 0.000 1.082 249 T CB -0.335 68.586 68.868 0.088 0.000 0.939 249 T HN 0.399 nan 8.240 nan 0.000 0.506 250 G N 0.230 109.036 108.800 0.010 0.000 2.606 250 G HA2 0.433 4.381 3.960 -0.020 0.000 0.252 250 G HA3 0.433 4.381 3.960 -0.020 0.000 0.252 250 G C -0.320 174.435 174.900 -0.242 0.000 1.206 250 G CA -0.938 44.063 45.100 -0.164 0.000 0.861 250 G HN 0.399 nan 8.290 nan 0.000 0.561 251 F N -0.806 118.815 119.950 -0.548 0.000 3.071 251 F HA -0.212 4.307 4.527 -0.013 0.000 0.295 251 F C 1.740 177.231 175.800 -0.514 0.000 0.919 251 F CA 1.224 58.877 58.000 -0.579 0.000 1.050 251 F CB -1.371 37.437 39.000 -0.320 0.000 1.040 251 F HN 1.546 nan 8.300 nan 0.000 0.692 252 G N -1.408 107.075 108.800 -0.528 0.000 2.176 252 G HA2 -0.082 3.866 3.960 -0.020 0.000 0.232 252 G HA3 -0.082 3.866 3.960 -0.020 0.000 0.232 252 G C 1.074 175.924 174.900 -0.083 0.000 0.986 252 G CA 0.437 45.226 45.100 -0.518 0.000 0.643 252 G HN 1.439 nan 8.290 nan 0.000 0.522 253 A N 0.312 123.166 122.820 0.057 0.000 1.978 253 A HA 0.165 4.473 4.320 -0.020 0.000 0.220 253 A C 2.417 180.080 177.584 0.133 0.000 1.170 253 A CA 2.945 55.085 52.037 0.172 0.000 0.636 253 A CB -0.705 18.398 19.000 0.172 0.000 0.810 253 A HN 1.668 nan 8.150 nan 0.000 0.448 254 T N -5.119 109.508 114.554 0.122 0.000 3.163 254 T HA 0.449 4.787 4.350 -0.020 0.000 0.252 254 T C 1.222 176.057 174.700 0.224 0.000 1.056 254 T CA 0.963 63.163 62.100 0.167 0.000 0.947 254 T CB 0.226 69.211 68.868 0.196 0.000 1.016 254 T HN 1.677 nan 8.240 nan 0.000 0.554 255 G N 0.982 109.885 108.800 0.171 0.000 2.232 255 G HA2 -0.176 3.771 3.960 -0.020 0.000 0.226 255 G HA3 -0.176 3.771 3.960 -0.020 0.000 0.226 255 G C -0.043 174.993 174.900 0.227 0.000 0.996 255 G CA -0.116 45.093 45.100 0.182 0.000 0.626 255 G HN 0.647 nan 8.290 nan 0.000 0.509 256 K N -0.523 119.958 120.400 0.135 0.000 2.281 256 K HA 0.646 4.954 4.320 -0.020 0.000 0.242 256 K C 0.887 177.461 176.600 -0.044 0.000 0.971 256 K CA -0.863 55.471 56.287 0.077 0.000 0.834 256 K CB 2.202 34.559 32.500 -0.238 0.000 1.181 256 K HN 0.035 nan 8.250 nan 0.000 0.435 257 L N 0.994 122.160 121.223 -0.095 0.000 2.042 257 L HA -0.003 4.325 4.340 -0.020 0.000 0.210 257 L C -0.243 175.998 176.870 -1.050 0.000 1.076 257 L CA 1.937 56.380 54.840 -0.661 0.000 0.749 257 L CB 0.020 41.810 42.059 -0.449 0.000 0.893 257 L HN 0.418 nan 8.230 nan 0.000 0.432 258 F N -2.663 117.196 119.950 -0.152 0.000 2.565 258 F HA 0.505 5.009 4.527 -0.038 0.000 0.313 258 F C 0.983 176.747 175.800 -0.060 0.000 1.091 258 F CA -0.500 57.410 58.000 -0.150 0.000 0.915 258 F CB 1.135 40.032 39.000 -0.172 0.000 1.208 258 F HN -0.209 nan 8.300 nan 0.000 0.453 259 A N 0.462 123.389 122.820 0.178 0.000 2.024 259 A HA -0.157 4.151 4.320 -0.020 0.000 0.220 259 A C 1.918 179.627 177.584 0.208 0.000 1.164 259 A CA 1.855 54.033 52.037 0.234 0.000 0.643 259 A CB -1.177 17.924 19.000 0.169 0.000 0.806 259 A HN 0.894 nan 8.150 nan 0.000 0.451 260 C N -0.397 118.991 119.300 0.146 0.000 2.419 260 C HA -0.080 4.368 4.460 -0.020 0.000 0.283 260 C C 2.446 177.485 174.990 0.080 0.000 1.373 260 C CA 0.959 60.037 59.018 0.101 0.000 1.781 260 C CB -1.405 26.365 27.740 0.051 0.000 1.886 260 C HN 0.663 nan 8.230 nan 0.000 0.520 261 E N -0.235 120.000 120.200 0.059 0.000 2.118 261 E HA -0.203 4.135 4.350 -0.020 0.000 0.195 261 E C 1.833 178.411 176.600 -0.038 0.000 0.992 261 E CA 0.960 57.356 56.400 -0.008 0.000 0.804 261 E CB -0.279 29.393 29.700 -0.048 0.000 0.741 261 E HN 0.741 nan 8.360 nan 0.000 0.458 262 H N -0.300 118.781 119.070 0.018 0.000 2.431 262 H HA -0.152 4.420 4.556 0.025 0.000 0.297 262 H C 1.718 177.041 175.328 -0.008 0.000 1.115 262 H CA 1.560 57.602 56.048 -0.009 0.000 1.277 262 H CB 0.044 29.781 29.762 -0.042 0.000 1.372 262 H HN 0.199 nan 8.280 nan 0.000 0.516 263 A N -0.100 122.785 122.820 0.108 0.000 2.343 263 A HA 0.106 4.413 4.320 -0.020 0.000 0.223 263 A C 0.736 178.343 177.584 0.038 0.000 1.214 263 A CA 0.198 52.276 52.037 0.069 0.000 0.900 263 A CB 0.434 19.482 19.000 0.081 0.000 0.942 263 A HN 0.384 nan 8.150 nan 0.000 0.507 264 E N -1.138 119.079 120.200 0.029 0.000 2.513 264 E HA -0.222 4.115 4.350 -0.020 0.000 0.257 264 E C -0.311 176.297 176.600 0.013 0.000 1.098 264 E CA 0.711 57.120 56.400 0.015 0.000 0.752 264 E CB -1.903 27.802 29.700 0.008 0.000 1.324 264 E HN 0.869 nan 8.360 nan 0.000 0.403 265 I N -3.447 117.135 120.570 0.020 0.000 2.957 265 I HA 0.816 4.974 4.170 -0.020 0.000 0.310 265 I C -0.331 175.787 176.117 0.001 0.000 1.063 265 I CA -0.931 60.376 61.300 0.013 0.000 1.033 265 I CB 2.129 40.144 38.000 0.025 0.000 1.230 265 I HN -0.061 nan 8.210 nan 0.000 0.447 266 A N 3.786 126.598 122.820 -0.013 0.000 2.343 266 A HA 0.927 5.235 4.320 -0.020 0.000 0.316 266 A C -2.712 174.849 177.584 -0.039 0.000 1.104 266 A CA -1.548 50.467 52.037 -0.038 0.000 0.768 266 A CB 0.618 19.590 19.000 -0.046 0.000 1.213 266 A HN 0.657 nan 8.150 nan 0.000 0.456 267 P HA 0.282 nan 4.420 nan 0.000 0.276 267 P C -0.333 176.918 177.300 -0.082 0.000 1.261 267 P CA -0.232 62.834 63.100 -0.056 0.000 0.800 267 P CB 1.050 32.713 31.700 -0.062 0.000 1.066 268 D N -0.487 119.858 120.400 -0.092 0.000 2.249 268 D HA 0.109 4.736 4.640 -0.020 0.000 0.205 268 D C 0.562 176.770 176.300 -0.153 0.000 0.962 268 D CA 1.195 55.115 54.000 -0.132 0.000 0.860 268 D CB 0.451 41.151 40.800 -0.167 0.000 0.955 268 D HN 0.309 nan 8.370 nan 0.000 0.505 269 I N 1.192 121.682 120.570 -0.134 0.000 2.533 269 I HA 0.243 4.400 4.170 -0.020 0.000 0.290 269 I C -1.230 174.813 176.117 -0.122 0.000 1.056 269 I CA -0.900 60.316 61.300 -0.140 0.000 1.057 269 I CB 2.892 40.804 38.000 -0.146 0.000 1.240 269 I HN -0.223 nan 8.210 nan 0.000 0.423 270 L N 6.761 127.904 121.223 -0.133 0.000 2.356 270 L HA 0.598 4.926 4.340 -0.020 0.000 0.277 270 L C -0.962 175.843 176.870 -0.109 0.000 0.996 270 L CA -0.068 54.690 54.840 -0.137 0.000 0.822 270 L CB 1.325 43.260 42.059 -0.206 0.000 1.256 270 L HN 0.653 nan 8.230 nan 0.000 0.413 271 C N 5.583 124.837 119.300 -0.077 0.000 2.319 271 C HA 0.736 5.184 4.460 -0.020 0.000 0.335 271 C C -0.112 174.870 174.990 -0.013 0.000 1.274 271 C CA -0.936 58.058 59.018 -0.041 0.000 1.806 271 C CB 0.234 27.955 27.740 -0.031 0.000 2.329 271 C HN 0.694 nan 8.230 nan 0.000 0.524 272 L N 2.596 123.835 121.223 0.027 0.000 2.388 272 L HA 0.896 5.224 4.340 -0.020 0.000 0.264 272 L C 0.515 177.457 176.870 0.120 0.000 0.998 272 L CA 0.018 54.919 54.840 0.102 0.000 0.817 272 L CB 2.086 44.244 42.059 0.164 0.000 1.338 272 L HN 0.921 nan 8.230 nan 0.000 0.414 273 G N -0.130 108.758 108.800 0.146 0.000 2.635 273 G HA2 0.310 4.257 3.960 -0.020 0.000 0.194 273 G HA3 0.310 4.257 3.960 -0.020 0.000 0.194 273 G C -0.445 174.475 174.900 0.034 0.000 1.198 273 G CA -0.112 45.029 45.100 0.068 0.000 0.972 273 G HN 0.519 nan 8.290 nan 0.000 0.520 274 K N -0.959 119.406 120.400 -0.058 0.000 4.308 274 K HA -0.398 3.910 4.320 -0.020 0.000 0.233 274 K C 2.207 178.722 176.600 -0.140 0.000 0.710 274 K CA 2.413 58.624 56.287 -0.127 0.000 0.749 274 K CB -1.493 30.868 32.500 -0.231 0.000 0.766 274 K HN 1.038 nan 8.250 nan 0.000 0.824 275 A N 1.088 123.825 122.820 -0.139 0.000 2.178 275 A HA -0.092 4.216 4.320 -0.020 0.000 0.218 275 A C 1.923 179.222 177.584 -0.475 0.000 1.157 275 A CA 1.608 53.489 52.037 -0.260 0.000 0.689 275 A CB -0.386 18.488 19.000 -0.211 0.000 0.787 275 A HN 0.423 nan 8.150 nan 0.000 0.465 276 L N 0.687 121.605 121.223 -0.508 0.000 2.051 276 L HA -0.187 4.141 4.340 -0.020 0.000 0.214 276 L C 2.313 178.944 176.870 -0.399 0.000 1.076 276 L CA 2.913 57.358 54.840 -0.659 0.000 0.758 276 L CB -0.850 41.081 42.059 -0.214 0.000 0.890 276 L HN 0.519 nan 8.230 nan 0.000 0.433 277 T N -3.722 110.689 114.554 -0.239 0.000 3.163 277 T HA 0.399 4.737 4.350 -0.020 0.000 0.252 277 T C 1.274 175.892 174.700 -0.137 0.000 1.056 277 T CA 0.151 62.156 62.100 -0.159 0.000 0.947 277 T CB -0.492 68.314 68.868 -0.103 0.000 1.016 277 T HN 0.718 nan 8.240 nan 0.000 0.554 278 G N 1.058 109.752 108.800 -0.177 0.000 2.203 278 G HA2 0.032 3.980 3.960 -0.020 0.000 0.263 278 G HA3 0.032 3.980 3.960 -0.020 0.000 0.263 278 G C 1.066 175.882 174.900 -0.140 0.000 1.012 278 G CA 0.272 45.296 45.100 -0.127 0.000 0.749 278 G HN 1.842 nan 8.290 nan 0.000 0.512 279 G N -1.923 106.798 108.800 -0.133 0.000 2.160 279 G HA2 -0.077 3.870 3.960 -0.020 0.000 0.251 279 G HA3 -0.077 3.870 3.960 -0.020 0.000 0.251 279 G C 1.356 176.233 174.900 -0.039 0.000 1.008 279 G CA 1.754 46.802 45.100 -0.087 0.000 0.724 279 G HN 2.132 nan 8.290 nan 0.000 0.514 280 T N -2.698 111.832 114.554 -0.040 0.000 2.978 280 T HA 0.488 4.826 4.350 -0.020 0.000 0.262 280 T C 1.088 175.783 174.700 -0.009 0.000 1.063 280 T CA 1.599 63.692 62.100 -0.012 0.000 1.140 280 T CB -0.026 68.829 68.868 -0.022 0.000 0.886 280 T HN 1.653 nan 8.240 nan 0.000 0.470 281 M N -0.955 118.630 119.600 -0.024 0.000 2.853 281 M HA 0.472 4.939 4.480 -0.020 0.000 0.273 281 M C -1.064 175.214 176.300 -0.035 0.000 1.128 281 M CA -0.934 54.348 55.300 -0.030 0.000 0.814 281 M CB 1.549 34.122 32.600 -0.045 0.000 1.667 281 M HN -0.172 nan 8.290 nan 0.000 0.519 282 T N 1.396 115.928 114.554 -0.036 0.000 2.913 282 T HA 0.703 5.041 4.350 -0.020 0.000 0.297 282 T C -1.075 173.606 174.700 -0.032 0.000 1.029 282 T CA -0.051 62.032 62.100 -0.028 0.000 1.104 282 T CB 0.486 69.344 68.868 -0.017 0.000 0.964 282 T HN 0.686 nan 8.240 nan 0.000 0.532 283 L N 3.126 124.337 121.223 -0.020 0.000 2.866 283 L HA 0.628 4.956 4.340 -0.020 0.000 0.262 283 L C -1.187 175.688 176.870 0.008 0.000 0.986 283 L CA -0.167 54.667 54.840 -0.010 0.000 0.925 283 L CB 1.657 43.700 42.059 -0.027 0.000 1.484 283 L HN 0.839 nan 8.230 nan 0.000 0.414 284 S N 1.613 117.332 115.700 0.032 0.000 2.656 284 S HA 1.060 5.518 4.470 -0.020 0.000 0.273 284 S C -1.220 173.425 174.600 0.074 0.000 1.168 284 S CA -0.176 58.057 58.200 0.054 0.000 0.817 284 S CB 1.730 64.965 63.200 0.057 0.000 1.146 284 S HN 1.911 nan 8.310 nan 0.000 0.475 285 A N 0.485 123.357 122.820 0.087 0.000 2.547 285 A HA 0.764 5.071 4.320 -0.020 0.000 0.297 285 A C -0.797 176.829 177.584 0.071 0.000 1.056 285 A CA -0.668 51.426 52.037 0.094 0.000 0.688 285 A CB 1.597 20.648 19.000 0.086 0.000 1.282 285 A HN 0.823 nan 8.150 nan 0.000 0.400 286 T N 2.563 117.170 114.554 0.088 0.000 2.786 286 T HA 0.574 4.912 4.350 -0.020 0.000 0.283 286 T C -0.663 174.032 174.700 -0.009 0.000 0.992 286 T CA -0.101 62.004 62.100 0.009 0.000 0.954 286 T CB 0.377 69.225 68.868 -0.035 0.000 0.934 286 T HN 0.408 nan 8.240 nan 0.000 0.440 287 L N 2.624 123.810 121.223 -0.062 0.000 2.331 287 L HA 0.833 5.161 4.340 -0.020 0.000 0.275 287 L C 0.653 177.453 176.870 -0.117 0.000 1.022 287 L CA -0.206 54.588 54.840 -0.077 0.000 0.812 287 L CB 1.985 43.984 42.059 -0.100 0.000 1.257 287 L HN 0.623 nan 8.230 nan 0.000 0.435 288 T N -0.871 113.612 114.554 -0.117 0.000 2.681 288 T HA 0.637 4.975 4.350 -0.020 0.000 0.296 288 T C -0.715 173.913 174.700 -0.120 0.000 1.157 288 T CA -0.070 61.942 62.100 -0.145 0.000 1.025 288 T CB 1.416 70.168 68.868 -0.193 0.000 1.441 288 T HN 0.776 nan 8.240 nan 0.000 0.504 289 T N -0.297 114.177 114.554 -0.133 0.000 2.927 289 T HA 0.476 4.813 4.350 -0.020 0.000 0.281 289 T C 1.190 175.839 174.700 -0.085 0.000 0.998 289 T CA -0.570 61.468 62.100 -0.103 0.000 1.019 289 T CB 1.339 70.142 68.868 -0.108 0.000 1.061 289 T HN 0.609 nan 8.240 nan 0.000 0.518 290 R N 0.478 120.944 120.500 -0.057 0.000 2.103 290 R HA -0.141 4.187 4.340 -0.020 0.000 0.242 290 R C 2.328 178.610 176.300 -0.030 0.000 1.142 290 R CA 2.078 58.156 56.100 -0.037 0.000 0.960 290 R CB -0.651 29.634 30.300 -0.025 0.000 0.858 290 R HN 0.893 nan 8.270 nan 0.000 0.439 291 E N -0.465 119.715 120.200 -0.033 0.000 2.085 291 E HA -0.146 4.192 4.350 -0.020 0.000 0.194 291 E C 1.660 178.282 176.600 0.035 0.000 0.994 291 E CA 1.853 58.252 56.400 -0.001 0.000 0.801 291 E CB -0.244 29.453 29.700 -0.004 0.000 0.743 291 E HN 0.205 nan 8.360 nan 0.000 0.453 292 V N 0.588 120.462 119.914 -0.067 0.000 2.346 292 V HA -0.097 4.011 4.120 -0.020 0.000 0.244 292 V C 2.399 178.476 176.094 -0.027 0.000 1.037 292 V CA 1.595 63.837 62.300 -0.096 0.000 1.029 292 V CB -0.844 30.782 31.823 -0.329 0.000 0.663 292 V HN 0.478 nan 8.190 nan 0.000 0.454 293 A N -0.469 122.310 122.820 -0.068 0.000 1.908 293 A HA -0.249 4.059 4.320 -0.020 0.000 0.218 293 A C 2.160 179.745 177.584 0.001 0.000 1.181 293 A CA 2.005 54.013 52.037 -0.049 0.000 0.627 293 A CB -0.426 18.546 19.000 -0.046 0.000 0.818 293 A HN 0.629 nan 8.150 nan 0.000 0.445 294 E N -1.116 119.087 120.200 0.005 0.000 2.072 294 E HA -0.095 4.242 4.350 -0.020 0.000 0.190 294 E C 2.121 178.728 176.600 0.012 0.000 0.982 294 E CA 1.368 57.774 56.400 0.011 0.000 0.803 294 E CB -0.275 29.427 29.700 0.003 0.000 0.755 294 E HN 0.572 nan 8.360 nan 0.000 0.453 295 T N 1.771 116.337 114.554 0.019 0.000 2.684 295 T HA -0.173 4.165 4.350 -0.020 0.000 0.267 295 T C 1.982 176.672 174.700 -0.016 0.000 1.036 295 T CA 1.073 63.159 62.100 -0.023 0.000 1.148 295 T CB -0.254 68.588 68.868 -0.044 0.000 0.863 295 T HN 0.113 nan 8.240 nan 0.000 0.436 296 I N 0.905 121.498 120.570 0.039 0.000 2.208 296 I HA -0.182 3.976 4.170 -0.020 0.000 0.245 296 I C 2.559 178.715 176.117 0.066 0.000 1.097 296 I CA 1.085 62.423 61.300 0.064 0.000 1.363 296 I CB -0.316 37.746 38.000 0.105 0.000 1.051 296 I HN 0.165 nan 8.210 nan 0.000 0.413 297 S N 0.484 116.221 115.700 0.061 0.000 2.515 297 S HA -0.035 4.423 4.470 -0.020 0.000 0.231 297 S C 1.428 176.045 174.600 0.028 0.000 0.987 297 S CA 0.649 58.883 58.200 0.057 0.000 0.936 297 S CB -0.220 63.014 63.200 0.057 0.000 0.766 297 S HN 0.423 nan 8.310 nan 0.000 0.528 298 N N 1.125 119.830 118.700 0.009 0.000 2.336 298 N HA 0.140 4.868 4.740 -0.020 0.000 0.189 298 N C 0.802 176.305 175.510 -0.012 0.000 1.113 298 N CA 0.083 53.129 53.050 -0.006 0.000 0.858 298 N CB 0.106 38.583 38.487 -0.018 0.000 0.970 298 N HN 0.348 nan 8.380 nan 0.000 0.471 299 G N 0.181 108.976 108.800 -0.008 0.000 2.525 299 G HA2 0.101 4.049 3.960 -0.020 0.000 0.287 299 G HA3 0.101 4.049 3.960 -0.020 0.000 0.287 299 G C 0.773 175.674 174.900 0.002 0.000 1.350 299 G CA -0.333 44.761 45.100 -0.010 0.000 1.039 299 G HN 0.035 nan 8.290 nan 0.000 0.513 300 E N -0.546 119.656 120.200 0.003 0.000 2.114 300 E HA -0.258 4.080 4.350 -0.020 0.000 0.199 300 E C 2.650 179.255 176.600 0.009 0.000 1.008 300 E CA 1.445 57.848 56.400 0.005 0.000 0.810 300 E CB -0.140 29.564 29.700 0.005 0.000 0.739 300 E HN 0.429 nan 8.360 nan 0.000 0.456 301 A N -0.074 122.756 122.820 0.016 0.000 2.119 301 A HA 0.134 4.442 4.320 -0.020 0.000 0.216 301 A C 1.979 179.575 177.584 0.021 0.000 1.152 301 A CA 1.091 53.138 52.037 0.016 0.000 0.708 301 A CB -0.389 18.623 19.000 0.020 0.000 0.805 301 A HN 0.387 nan 8.150 nan 0.000 0.460 302 G N -1.877 106.938 108.800 0.026 0.000 2.168 302 G HA2 -0.302 3.646 3.960 -0.020 0.000 0.263 302 G HA3 -0.302 3.646 3.960 -0.020 0.000 0.263 302 G C 0.544 175.472 174.900 0.046 0.000 0.977 302 G CA 0.848 45.965 45.100 0.028 0.000 0.659 302 G HN 2.164 nan 8.290 nan 0.000 0.533 303 C N -3.330 116.010 119.300 0.067 0.000 3.216 303 C HA 0.672 5.120 4.460 -0.020 0.000 0.346 303 C C -0.405 174.685 174.990 0.167 0.000 1.384 303 C CA -1.393 57.691 59.018 0.109 0.000 1.208 303 C CB 0.689 28.479 27.740 0.084 0.000 1.483 303 C HN 1.324 nan 8.230 nan 0.000 0.453 304 F N 3.098 123.088 119.950 0.066 0.000 2.421 304 F HA 0.623 5.139 4.527 -0.018 0.000 0.358 304 F C 0.586 176.441 175.800 0.092 0.000 1.115 304 F CA -1.190 56.846 58.000 0.060 0.000 1.160 304 F CB 0.885 39.916 39.000 0.053 0.000 1.123 304 F HN 0.589 nan 8.300 nan 0.000 0.508 305 M N 7.471 126.764 119.600 -0.510 0.000 3.254 305 M HA 0.120 4.588 4.480 -0.020 0.000 0.257 305 M C -1.021 174.958 176.300 -0.536 0.000 1.490 305 M CA 0.597 55.655 55.300 -0.405 0.000 1.620 305 M CB -1.666 30.805 32.600 -0.215 0.000 1.157 305 M HN 0.736 nan 8.290 nan 0.000 0.541 306 H N -0.755 117.988 119.070 -0.544 0.000 3.094 306 H HA 0.603 5.148 4.556 -0.019 0.000 0.346 306 H C -0.603 174.829 175.328 0.173 0.000 1.238 306 H CA -0.219 55.658 56.048 -0.286 0.000 1.209 306 H CB 1.850 31.250 29.762 -0.603 0.000 1.911 306 H HN 0.579 nan 8.280 nan 0.000 0.540 307 G N 3.823 112.771 108.800 0.246 0.000 3.163 307 G HA2 0.199 4.147 3.960 -0.020 0.000 0.266 307 G HA3 0.199 4.147 3.960 -0.020 0.000 0.266 307 G C -3.090 171.913 174.900 0.170 0.000 3.692 307 G CA -0.882 44.412 45.100 0.324 0.000 0.490 307 G HN 0.426 nan 8.290 nan 0.000 0.318 308 P HA 0.335 nan 4.420 nan 0.000 0.271 308 P C 1.436 178.782 177.300 0.076 0.000 1.218 308 P CA -0.223 62.966 63.100 0.148 0.000 0.780 308 P CB 0.991 32.826 31.700 0.225 0.000 0.901 309 T N 0.785 115.339 114.554 0.001 0.000 2.624 309 T HA -0.193 4.145 4.350 -0.020 0.000 0.268 309 T C 0.924 175.469 174.700 -0.258 0.000 1.041 309 T CA 1.724 63.722 62.100 -0.170 0.000 1.159 309 T CB -0.776 67.906 68.868 -0.311 0.000 0.863 309 T HN 0.377 nan 8.240 nan 0.000 0.434 310 F N 0.808 120.754 119.950 -0.007 0.000 2.663 310 F HA 0.401 4.916 4.527 -0.021 0.000 0.299 310 F C 0.841 176.662 175.800 0.034 0.000 1.143 310 F CA -0.613 57.345 58.000 -0.071 0.000 1.387 310 F CB -0.659 38.204 39.000 -0.228 0.000 1.019 310 F HN 0.123 nan 8.300 nan 0.000 0.523 311 M N 0.590 120.267 119.600 0.127 0.000 2.290 311 M HA 0.151 4.619 4.480 -0.020 0.000 0.356 311 M C 1.360 177.514 176.300 -0.243 0.000 1.448 311 M CA 1.441 56.730 55.300 -0.018 0.000 0.993 311 M CB 0.108 32.704 32.600 -0.007 0.000 1.934 311 M HN 0.524 nan 8.290 nan 0.000 0.461 312 G N 3.426 111.982 108.800 -0.407 0.000 2.162 312 G HA2 -0.347 3.601 3.960 -0.020 0.000 0.260 312 G HA3 -0.347 3.601 3.960 -0.020 0.000 0.260 312 G C 0.050 174.839 174.900 -0.185 0.000 0.976 312 G CA 0.529 45.203 45.100 -0.709 0.000 0.655 312 G HN 1.012 nan 8.290 nan 0.000 0.533 313 N N 1.155 119.875 118.700 0.034 0.000 1.923 313 N HA 0.088 4.816 4.740 -0.020 0.000 0.305 313 N C -0.300 175.240 175.510 0.049 0.000 1.339 313 N CA 0.140 53.305 53.050 0.191 0.000 0.825 313 N CB 0.573 39.148 38.487 0.147 0.000 1.095 313 N HN 0.189 nan 8.380 nan 0.000 0.498 314 P HA -0.191 nan 4.420 nan 0.000 0.216 314 P C 1.436 178.703 177.300 -0.054 0.000 1.150 314 P CA 0.664 63.654 63.100 -0.183 0.000 0.843 314 P CB 0.122 31.573 31.700 -0.415 0.000 0.787 315 L N -0.287 120.923 121.223 -0.021 0.000 2.027 315 L HA -0.056 4.272 4.340 -0.020 0.000 0.206 315 L C 2.212 179.069 176.870 -0.021 0.000 1.074 315 L CA 2.143 56.972 54.840 -0.019 0.000 0.745 315 L CB -1.622 40.428 42.059 -0.014 0.000 0.898 315 L HN -0.114 nan 8.230 nan 0.000 0.433 316 A N -1.533 121.276 122.820 -0.019 0.000 1.930 316 A HA -0.195 4.113 4.320 -0.020 0.000 0.217 316 A C 2.376 179.945 177.584 -0.026 0.000 1.175 316 A CA 1.600 53.619 52.037 -0.030 0.000 0.627 316 A CB -1.415 17.565 19.000 -0.033 0.000 0.815 316 A HN 0.622 nan 8.150 nan 0.000 0.443 317 C N -1.036 118.261 119.300 -0.007 0.000 2.425 317 C HA 0.081 4.529 4.460 -0.020 0.000 0.277 317 C C 3.283 178.272 174.990 -0.001 0.000 1.280 317 C CA 0.713 59.734 59.018 0.006 0.000 1.744 317 C CB -1.266 26.508 27.740 0.056 0.000 1.989 317 C HN 0.701 nan 8.230 nan 0.000 0.491 318 A N 0.659 123.477 122.820 -0.003 0.000 1.873 318 A HA 0.091 4.399 4.320 -0.020 0.000 0.215 318 A C 2.402 179.968 177.584 -0.031 0.000 1.186 318 A CA 2.005 54.036 52.037 -0.010 0.000 0.616 318 A CB -1.063 17.930 19.000 -0.011 0.000 0.823 318 A HN 0.545 nan 8.150 nan 0.000 0.442 319 A N 0.019 122.816 122.820 -0.038 0.000 1.892 319 A HA 0.025 4.333 4.320 -0.020 0.000 0.218 319 A C 2.511 180.048 177.584 -0.078 0.000 1.188 319 A CA 2.585 54.589 52.037 -0.055 0.000 0.631 319 A CB -1.130 17.839 19.000 -0.052 0.000 0.822 319 A HN 1.174 nan 8.150 nan 0.000 0.447 320 A N -0.404 122.369 122.820 -0.078 0.000 1.969 320 A HA -0.156 4.152 4.320 -0.020 0.000 0.218 320 A C 1.907 179.437 177.584 -0.090 0.000 1.169 320 A CA 1.647 53.620 52.037 -0.106 0.000 0.635 320 A CB -0.567 18.374 19.000 -0.097 0.000 0.810 320 A HN 0.554 nan 8.150 nan 0.000 0.445 321 N N 0.493 119.160 118.700 -0.054 0.000 2.188 321 N HA -0.079 4.648 4.740 -0.020 0.000 0.184 321 N C 1.843 177.318 175.510 -0.058 0.000 1.018 321 N CA 1.477 54.505 53.050 -0.037 0.000 0.858 321 N CB -0.454 38.026 38.487 -0.011 0.000 0.989 321 N HN 0.469 nan 8.380 nan 0.000 0.426 322 A N 0.049 122.821 122.820 -0.080 0.000 1.929 322 A HA -0.068 4.239 4.320 -0.020 0.000 0.216 322 A C 2.432 179.896 177.584 -0.201 0.000 1.176 322 A CA 1.695 53.662 52.037 -0.116 0.000 0.628 322 A CB -0.758 18.178 19.000 -0.106 0.000 0.816 322 A HN 0.318 nan 8.150 nan 0.000 0.444 323 S N -0.194 115.390 115.700 -0.195 0.000 2.356 323 S HA -0.107 4.351 4.470 -0.020 0.000 0.223 323 S C 1.935 176.445 174.600 -0.150 0.000 1.032 323 S CA 1.503 59.576 58.200 -0.211 0.000 1.005 323 S CB -0.491 62.651 63.200 -0.096 0.000 0.867 323 S HN 0.482 nan 8.310 nan 0.000 0.449 324 L N 1.009 122.162 121.223 -0.116 0.000 2.201 324 L HA -0.008 4.319 4.340 -0.020 0.000 0.212 324 L C 2.944 179.803 176.870 -0.019 0.000 1.105 324 L CA 0.984 55.793 54.840 -0.052 0.000 0.775 324 L CB -0.666 41.386 42.059 -0.012 0.000 0.913 324 L HN 0.444 nan 8.230 nan 0.000 0.440 325 A N 0.459 123.249 122.820 -0.050 0.000 1.898 325 A HA -0.153 4.155 4.320 -0.020 0.000 0.216 325 A C 2.190 179.755 177.584 -0.033 0.000 1.181 325 A CA 1.318 53.338 52.037 -0.028 0.000 0.620 325 A CB -0.539 18.437 19.000 -0.040 0.000 0.819 325 A HN 0.328 nan 8.150 nan 0.000 0.442 326 I N -0.208 120.287 120.570 -0.125 0.000 2.226 326 I HA -0.264 3.893 4.170 -0.020 0.000 0.245 326 I C 2.236 178.389 176.117 0.060 0.000 1.100 326 I CA 1.109 62.336 61.300 -0.121 0.000 1.374 326 I CB -0.292 37.429 38.000 -0.464 0.000 1.057 326 I HN 0.278 nan 8.210 nan 0.000 0.413 327 L N 0.102 121.382 121.223 0.095 0.000 2.201 327 L HA -0.185 4.143 4.340 -0.020 0.000 0.212 327 L C 2.393 179.424 176.870 0.270 0.000 1.105 327 L CA 1.159 56.124 54.840 0.209 0.000 0.775 327 L CB -0.621 41.450 42.059 0.019 0.000 0.913 327 L HN 0.258 nan 8.230 nan 0.000 0.440 328 E N 0.085 120.379 120.200 0.156 0.000 2.130 328 E HA -0.258 4.080 4.350 -0.020 0.000 0.196 328 E C 2.318 179.008 176.600 0.150 0.000 0.998 328 E CA 1.641 58.127 56.400 0.144 0.000 0.806 328 E CB -0.092 29.660 29.700 0.086 0.000 0.738 328 E HN 0.546 nan 8.360 nan 0.000 0.459 329 S N -0.669 115.114 115.700 0.138 0.000 2.400 329 S HA -0.144 4.314 4.470 -0.020 0.000 0.232 329 S C 1.852 176.513 174.600 0.102 0.000 1.025 329 S CA 1.347 59.611 58.200 0.106 0.000 0.993 329 S CB -0.321 62.936 63.200 0.096 0.000 0.808 329 S HN 0.473 nan 8.310 nan 0.000 0.478 330 G N 0.957 109.870 108.800 0.188 0.000 2.225 330 G HA2 -0.300 3.648 3.960 -0.020 0.000 0.254 330 G HA3 -0.300 3.648 3.960 -0.020 0.000 0.254 330 G C 0.462 175.238 174.900 -0.206 0.000 0.988 330 G CA 0.550 45.658 45.100 0.013 0.000 0.625 330 G HN 0.518 nan 8.290 nan 0.000 0.527 331 D N 0.289 120.684 120.400 -0.008 0.000 2.203 331 D HA -0.162 4.466 4.640 -0.020 0.000 0.199 331 D C 2.279 178.553 176.300 -0.043 0.000 0.997 331 D CA 1.743 55.734 54.000 -0.014 0.000 0.863 331 D CB -0.501 40.353 40.800 0.090 0.000 0.928 331 D HN 0.865 nan 8.370 nan 0.000 0.458 332 W N 1.613 122.934 121.300 0.036 0.000 2.338 332 W HA -0.210 4.420 4.660 -0.049 0.000 0.304 332 W C 1.788 178.227 176.519 -0.134 0.000 1.212 332 W CA 0.892 58.218 57.345 -0.032 0.000 1.264 332 W CB -1.319 28.144 29.460 0.005 0.000 1.142 332 W HN 0.101 nan 8.180 nan 0.000 0.512 333 Q N 1.055 120.018 119.800 -1.395 0.000 2.096 333 Q HA -0.353 3.975 4.340 -0.020 0.000 0.208 333 Q C 2.477 178.190 176.000 -0.477 0.000 0.993 333 Q CA 2.883 57.949 55.803 -1.228 0.000 0.862 333 Q CB -0.298 27.722 28.738 -1.197 0.000 0.915 333 Q HN 0.346 nan 8.270 nan 0.000 0.416 334 Q N 0.079 119.674 119.800 -0.341 0.000 2.096 334 Q HA -0.126 4.202 4.340 -0.020 0.000 0.197 334 Q C 1.932 177.870 176.000 -0.104 0.000 0.964 334 Q CA 1.743 57.437 55.803 -0.181 0.000 0.838 334 Q CB -0.018 28.638 28.738 -0.137 0.000 0.906 334 Q HN 0.436 nan 8.270 nan 0.000 0.444 335 Q N -0.875 118.882 119.800 -0.072 0.000 2.133 335 Q HA -0.188 4.139 4.340 -0.020 0.000 0.208 335 Q C 2.025 178.010 176.000 -0.026 0.000 0.991 335 Q CA 1.957 57.760 55.803 -0.000 0.000 0.867 335 Q CB -0.132 28.657 28.738 0.086 0.000 0.911 335 Q HN 0.278 nan 8.270 nan 0.000 0.417 336 V N 0.395 120.251 119.914 -0.097 0.000 2.379 336 V HA -0.211 3.897 4.120 -0.020 0.000 0.245 336 V C 2.224 178.292 176.094 -0.044 0.000 1.044 336 V CA 1.524 63.763 62.300 -0.101 0.000 1.036 336 V CB -0.910 30.815 31.823 -0.163 0.000 0.664 336 V HN 0.403 nan 8.190 nan 0.000 0.453 337 A N 0.291 123.072 122.820 -0.065 0.000 1.892 337 A HA -0.301 4.007 4.320 -0.020 0.000 0.218 337 A C 1.955 179.526 177.584 -0.022 0.000 1.188 337 A CA 2.352 54.362 52.037 -0.046 0.000 0.631 337 A CB -0.702 18.254 19.000 -0.074 0.000 0.822 337 A HN 0.557 nan 8.150 nan 0.000 0.447 338 D N -0.301 120.087 120.400 -0.021 0.000 2.144 338 D HA -0.074 4.553 4.640 -0.020 0.000 0.200 338 D C 1.791 178.101 176.300 0.016 0.000 0.978 338 D CA 1.021 55.021 54.000 -0.001 0.000 0.833 338 D CB -0.362 40.440 40.800 0.003 0.000 0.961 338 D HN 0.523 nan 8.370 nan 0.000 0.470 339 I N 0.930 121.515 120.570 0.025 0.000 2.394 339 I HA -0.212 3.946 4.170 -0.020 0.000 0.251 339 I C 2.414 178.556 176.117 0.042 0.000 1.136 339 I CA 0.948 62.276 61.300 0.047 0.000 1.425 339 I CB -0.048 37.996 38.000 0.073 0.000 1.079 339 I HN -0.008 nan 8.210 nan 0.000 0.425 340 E N 0.694 120.912 120.200 0.030 0.000 2.051 340 E HA -0.194 4.144 4.350 -0.020 0.000 0.192 340 E C 2.311 178.927 176.600 0.026 0.000 0.991 340 E CA 1.558 57.977 56.400 0.031 0.000 0.799 340 E CB 0.123 29.838 29.700 0.024 0.000 0.748 340 E HN 0.241 nan 8.360 nan 0.000 0.449 341 V N 1.213 121.138 119.914 0.018 0.000 2.255 341 V HA -0.309 3.799 4.120 -0.020 0.000 0.247 341 V C 2.643 178.750 176.094 0.021 0.000 1.051 341 V CA 2.358 64.668 62.300 0.016 0.000 1.018 341 V CB -0.739 31.090 31.823 0.010 0.000 0.641 341 V HN 0.417 nan 8.190 nan 0.000 0.445 342 Q N -0.640 119.175 119.800 0.025 0.000 2.181 342 Q HA -0.211 4.117 4.340 -0.020 0.000 0.205 342 Q C 2.194 178.214 176.000 0.032 0.000 0.980 342 Q CA 1.743 57.563 55.803 0.028 0.000 0.862 342 Q CB -0.136 28.621 28.738 0.032 0.000 0.905 342 Q HN 0.629 nan 8.270 nan 0.000 0.429 343 L N -0.447 120.798 121.223 0.037 0.000 2.072 343 L HA -0.142 4.186 4.340 -0.020 0.000 0.205 343 L C 2.661 179.552 176.870 0.034 0.000 1.079 343 L CA 1.051 55.914 54.840 0.039 0.000 0.752 343 L CB -0.263 41.825 42.059 0.048 0.000 0.906 343 L HN 0.153 nan 8.230 nan 0.000 0.436 344 R N -0.090 120.427 120.500 0.029 0.000 2.070 344 R HA -0.189 4.139 4.340 -0.020 0.000 0.232 344 R C 2.292 178.606 176.300 0.024 0.000 1.138 344 R CA 1.658 57.773 56.100 0.025 0.000 0.936 344 R CB -0.226 30.086 30.300 0.021 0.000 0.839 344 R HN 0.296 nan 8.270 nan 0.000 0.429 345 E N 0.372 120.586 120.200 0.023 0.000 2.058 345 E HA -0.245 4.093 4.350 -0.020 0.000 0.194 345 E C 1.873 178.489 176.600 0.025 0.000 0.997 345 E CA 1.468 57.881 56.400 0.022 0.000 0.801 345 E CB 0.156 29.868 29.700 0.020 0.000 0.746 345 E HN 0.372 nan 8.360 nan 0.000 0.450 346 Q N -0.550 119.268 119.800 0.029 0.000 2.424 346 Q HA 0.047 4.374 4.340 -0.020 0.000 0.204 346 Q C 1.888 177.910 176.000 0.037 0.000 0.933 346 Q CA 0.236 56.059 55.803 0.033 0.000 0.929 346 Q CB 0.427 29.186 28.738 0.034 0.000 1.037 346 Q HN 0.312 nan 8.270 nan 0.000 0.511 347 L N -0.557 120.687 121.223 0.036 0.000 2.463 347 L HA 0.145 4.473 4.340 -0.020 0.000 0.219 347 L C 2.299 179.189 176.870 0.034 0.000 1.088 347 L CA 0.200 55.064 54.840 0.039 0.000 0.849 347 L CB -0.288 41.795 42.059 0.040 0.000 1.012 347 L HN 0.146 nan 8.230 nan 0.000 0.468 348 A N 1.572 124.409 122.820 0.028 0.000 1.915 348 A HA -0.208 4.100 4.320 -0.020 0.000 0.220 348 A C -0.177 177.421 177.584 0.023 0.000 1.198 348 A CA 2.144 54.194 52.037 0.023 0.000 0.647 348 A CB -1.903 17.109 19.000 0.020 0.000 0.825 348 A HN 0.274 nan 8.150 nan 0.000 0.456 349 P HA -0.088 nan 4.420 nan 0.000 0.221 349 P C 1.471 178.788 177.300 0.027 0.000 1.145 349 P CA 1.593 64.709 63.100 0.027 0.000 0.795 349 P CB -0.125 31.595 31.700 0.033 0.000 0.775 350 A N -0.058 122.781 122.820 0.033 0.000 2.067 350 A HA -0.158 4.149 4.320 -0.020 0.000 0.219 350 A C 2.083 179.678 177.584 0.018 0.000 1.158 350 A CA 0.936 52.993 52.037 0.034 0.000 0.661 350 A CB -0.928 18.101 19.000 0.047 0.000 0.801 350 A HN 0.113 nan 8.150 nan 0.000 0.452 351 R N -0.017 120.492 120.500 0.014 0.000 2.293 351 R HA -0.086 4.242 4.340 -0.020 0.000 0.219 351 R C 0.121 176.421 176.300 -0.001 0.000 1.091 351 R CA 1.112 57.214 56.100 0.005 0.000 1.004 351 R CB -0.131 30.172 30.300 0.006 0.000 0.865 351 R HN 0.422 nan 8.270 nan 0.000 0.469 352 D N -0.104 120.298 120.400 0.003 0.000 2.340 352 D HA 0.121 4.749 4.640 -0.020 0.000 0.217 352 D C -0.114 176.182 176.300 -0.007 0.000 1.081 352 D CA 0.178 54.177 54.000 -0.002 0.000 0.842 352 D CB 0.591 41.393 40.800 0.004 0.000 0.934 352 D HN 0.147 nan 8.370 nan 0.000 0.511 353 A N 0.750 123.564 122.820 -0.011 0.000 2.312 353 A HA 0.251 4.559 4.320 -0.020 0.000 0.328 353 A C 1.281 178.837 177.584 -0.047 0.000 1.158 353 A CA -0.542 51.482 52.037 -0.022 0.000 0.821 353 A CB 1.407 20.401 19.000 -0.009 0.000 1.170 353 A HN 0.027 nan 8.150 nan 0.000 0.490 354 E N 1.951 122.113 120.200 -0.062 0.000 2.204 354 E HA -0.158 4.180 4.350 -0.020 0.000 0.194 354 E C 0.537 177.069 176.600 -0.113 0.000 0.989 354 E CA 1.137 57.492 56.400 -0.076 0.000 0.824 354 E CB -0.085 29.570 29.700 -0.075 0.000 0.756 354 E HN 0.632 nan 8.360 nan 0.000 0.477 355 M N 1.037 120.531 119.600 -0.176 0.000 2.561 355 M HA 0.149 4.617 4.480 -0.020 0.000 0.238 355 M C 0.145 176.310 176.300 -0.225 0.000 1.131 355 M CA 0.126 55.238 55.300 -0.313 0.000 1.046 355 M CB 0.458 32.650 32.600 -0.679 0.000 1.532 355 M HN -0.141 nan 8.290 nan 0.000 0.497 356 V N 0.445 120.289 119.914 -0.118 0.000 2.481 356 V HA 0.488 4.596 4.120 -0.020 0.000 0.286 356 V C 1.061 177.118 176.094 -0.062 0.000 1.042 356 V CA -0.179 62.080 62.300 -0.068 0.000 0.928 356 V CB 1.372 33.179 31.823 -0.027 0.000 0.986 356 V HN 0.344 nan 8.190 nan 0.000 0.462 357 A N 3.064 125.850 122.820 -0.057 0.000 2.167 357 A HA 0.449 4.757 4.320 -0.020 0.000 0.208 357 A C 0.379 177.939 177.584 -0.040 0.000 1.198 357 A CA 0.650 52.652 52.037 -0.058 0.000 0.863 357 A CB 0.142 19.098 19.000 -0.073 0.000 0.904 357 A HN 0.851 nan 8.150 nan 0.000 0.484 358 D N -2.890 117.493 120.400 -0.028 0.000 2.951 358 D HA 0.333 4.961 4.640 -0.020 0.000 0.262 358 D C -1.801 174.494 176.300 -0.008 0.000 1.110 358 D CA -0.135 53.854 54.000 -0.018 0.000 0.724 358 D CB 0.998 41.786 40.800 -0.021 0.000 1.516 358 D HN 0.065 nan 8.370 nan 0.000 0.447 359 V N 2.353 122.267 119.914 0.000 0.000 2.735 359 V HA 0.855 4.962 4.120 -0.020 0.000 0.310 359 V C -0.575 175.524 176.094 0.008 0.000 1.061 359 V CA -0.692 61.614 62.300 0.009 0.000 0.913 359 V CB 2.003 33.835 31.823 0.016 0.000 1.005 359 V HN 0.702 nan 8.190 nan 0.000 0.428 360 R N 2.469 122.975 120.500 0.011 0.000 2.594 360 R HA 0.873 5.201 4.340 -0.020 0.000 0.265 360 R C -2.270 174.040 176.300 0.016 0.000 1.070 360 R CA -0.749 55.356 56.100 0.009 0.000 0.909 360 R CB 2.002 32.303 30.300 0.002 0.000 1.243 360 R HN 0.347 nan 8.270 nan 0.000 0.455 361 V N 2.671 122.595 119.914 0.016 0.000 2.789 361 V HA 0.633 4.741 4.120 -0.020 0.000 0.311 361 V C -1.324 174.778 176.094 0.013 0.000 1.073 361 V CA -0.889 61.426 62.300 0.024 0.000 0.921 361 V CB 2.049 33.889 31.823 0.029 0.000 1.009 361 V HN 0.697 nan 8.190 nan 0.000 0.426 362 L N 3.910 125.147 121.223 0.023 0.000 2.639 362 L HA 0.807 5.135 4.340 -0.020 0.000 0.264 362 L C 0.241 177.141 176.870 0.050 0.000 0.948 362 L CA 1.277 56.125 54.840 0.013 0.000 0.912 362 L CB 1.168 43.210 42.059 -0.029 0.000 1.294 362 L HN 1.147 nan 8.230 nan 0.000 0.412 363 G N 3.903 112.738 108.800 0.059 0.000 2.596 363 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.295 363 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.295 363 G C 0.738 175.687 174.900 0.080 0.000 1.240 363 G CA 0.430 45.573 45.100 0.073 0.000 0.985 363 G HN 1.862 nan 8.290 nan 0.000 0.555 364 A N -0.225 122.663 122.820 0.113 0.000 2.261 364 A HA 0.572 4.879 4.320 -0.020 0.000 0.208 364 A C 0.943 178.633 177.584 0.177 0.000 1.223 364 A CA 0.844 52.980 52.037 0.165 0.000 0.833 364 A CB -0.427 18.743 19.000 0.283 0.000 0.830 364 A HN 0.711 nan 8.150 nan 0.000 0.483 365 I N 0.192 120.850 120.570 0.146 0.000 2.362 365 I HA 0.496 4.654 4.170 -0.020 0.000 0.289 365 I C 0.398 176.578 176.117 0.106 0.000 0.994 365 I CA -0.446 60.943 61.300 0.149 0.000 1.158 365 I CB 1.901 39.983 38.000 0.136 0.000 1.315 365 I HN 0.129 nan 8.210 nan 0.000 0.451 366 G N 5.806 114.676 108.800 0.117 0.000 2.626 366 G HA2 0.635 4.583 3.960 -0.020 0.000 0.304 366 G HA3 0.635 4.583 3.960 -0.020 0.000 0.304 366 G C -1.105 173.856 174.900 0.102 0.000 1.385 366 G CA -0.364 44.788 45.100 0.086 0.000 0.957 366 G HN 0.323 nan 8.290 nan 0.000 0.504 367 V N 2.357 122.312 119.914 0.069 0.000 2.540 367 V HA 0.515 4.623 4.120 -0.020 0.000 0.302 367 V C -0.343 175.777 176.094 0.043 0.000 1.035 367 V CA -0.786 61.552 62.300 0.065 0.000 0.873 367 V CB 1.929 33.755 31.823 0.005 0.000 0.992 367 V HN 0.523 nan 8.190 nan 0.000 0.428 368 V N 4.014 123.961 119.914 0.055 0.000 2.326 368 V HA 0.365 4.473 4.120 -0.020 0.000 0.281 368 V C 0.038 176.154 176.094 0.035 0.000 1.015 368 V CA -0.501 61.828 62.300 0.048 0.000 0.823 368 V CB 1.401 33.269 31.823 0.075 0.000 1.009 368 V HN 0.974 nan 8.190 nan 0.000 0.436 369 E N 3.659 123.860 120.200 0.001 0.000 2.259 369 E HA 0.496 4.834 4.350 -0.020 0.000 0.281 369 E C 0.073 176.665 176.600 -0.012 0.000 1.027 369 E CA -0.369 56.017 56.400 -0.025 0.000 0.838 369 E CB 1.215 30.884 29.700 -0.052 0.000 1.066 369 E HN 0.797 nan 8.360 nan 0.000 0.401 370 T N 0.442 114.999 114.554 0.006 0.000 2.948 370 T HA 0.223 4.561 4.350 -0.020 0.000 0.285 370 T C 1.184 175.843 174.700 -0.068 0.000 1.019 370 T CA -0.115 61.978 62.100 -0.012 0.000 1.013 370 T CB 1.475 70.421 68.868 0.130 0.000 1.117 370 T HN 0.507 nan 8.240 nan 0.000 0.533 371 T N -2.298 112.174 114.554 -0.138 0.000 3.043 371 T HA 0.108 4.446 4.350 -0.020 0.000 0.263 371 T C 0.542 175.002 174.700 -0.400 0.000 1.094 371 T CA 0.428 62.376 62.100 -0.253 0.000 1.127 371 T CB -0.457 68.242 68.868 -0.283 0.000 0.905 371 T HN 0.759 nan 8.240 nan 0.000 0.490 372 H N 1.067 120.106 119.070 -0.052 0.000 2.821 372 H HA 0.423 4.967 4.556 -0.020 0.000 0.373 372 H C -2.975 172.460 175.328 0.178 0.000 1.165 372 H CA -2.362 53.709 56.048 0.038 0.000 1.154 372 H CB 1.885 31.664 29.762 0.028 0.000 1.765 372 H HN 0.046 nan 8.280 nan 0.000 0.549 373 P HA -0.036 nan 4.420 nan 0.000 0.269 373 P C 0.113 177.543 177.300 0.216 0.000 1.209 373 P CA -0.304 62.907 63.100 0.185 0.000 0.776 373 P CB 0.636 32.402 31.700 0.110 0.000 0.876 374 V N -0.048 119.909 119.914 0.072 0.000 3.003 374 V HA 0.353 4.460 4.120 -0.020 0.000 0.305 374 V C 0.410 176.444 176.094 -0.100 0.000 1.078 374 V CA -0.647 61.553 62.300 -0.167 0.000 1.083 374 V CB 0.716 32.388 31.823 -0.251 0.000 1.039 374 V HN 0.451 nan 8.190 nan 0.000 0.481 375 N N 3.998 122.601 118.700 -0.162 0.000 2.469 375 N HA 0.194 4.922 4.740 -0.020 0.000 0.239 375 N C 0.788 176.250 175.510 -0.080 0.000 1.053 375 N CA -0.418 52.590 53.050 -0.071 0.000 0.937 375 N CB 1.068 39.532 38.487 -0.038 0.000 1.163 375 N HN 0.785 nan 8.380 nan 0.000 0.509 376 M N 2.294 121.875 119.600 -0.033 0.000 2.082 376 M HA -0.175 4.293 4.480 -0.020 0.000 0.258 376 M C 1.777 178.064 176.300 -0.021 0.000 1.069 376 M CA 1.543 56.832 55.300 -0.019 0.000 1.102 376 M CB -1.425 31.192 32.600 0.029 0.000 1.336 376 M HN 0.654 nan 8.290 nan 0.000 0.404 377 A N -0.478 122.343 122.820 0.002 0.000 1.897 377 A HA 0.105 4.413 4.320 -0.020 0.000 0.215 377 A C 2.380 179.969 177.584 0.009 0.000 1.181 377 A CA 1.890 53.943 52.037 0.025 0.000 0.620 377 A CB -0.853 18.164 19.000 0.029 0.000 0.821 377 A HN 0.484 nan 8.150 nan 0.000 0.443 378 A N -0.669 122.148 122.820 -0.006 0.000 1.897 378 A HA 0.049 4.356 4.320 -0.020 0.000 0.215 378 A C 2.079 179.530 177.584 -0.221 0.000 1.181 378 A CA 1.617 53.662 52.037 0.013 0.000 0.620 378 A CB -0.571 18.514 19.000 0.143 0.000 0.821 378 A HN 0.561 nan 8.150 nan 0.000 0.443 379 L N -0.504 120.506 121.223 -0.355 0.000 2.141 379 L HA -0.109 4.219 4.340 -0.020 0.000 0.209 379 L C 2.387 178.919 176.870 -0.563 0.000 1.094 379 L CA 2.418 56.809 54.840 -0.749 0.000 0.763 379 L CB -0.710 40.994 42.059 -0.591 0.000 0.908 379 L HN 0.495 nan 8.230 nan 0.000 0.437 380 Q N -0.268 119.377 119.800 -0.258 0.000 2.119 380 Q HA -0.233 4.095 4.340 -0.020 0.000 0.201 380 Q C 2.230 178.139 176.000 -0.153 0.000 0.972 380 Q CA 1.920 57.623 55.803 -0.167 0.000 0.847 380 Q CB -0.095 28.612 28.738 -0.051 0.000 0.903 380 Q HN 0.457 nan 8.270 nan 0.000 0.433 381 K N -0.703 119.660 120.400 -0.062 0.000 2.025 381 K HA -0.127 4.181 4.320 -0.020 0.000 0.207 381 K C 1.720 178.264 176.600 -0.093 0.000 1.049 381 K CA 1.293 57.594 56.287 0.024 0.000 0.933 381 K CB -0.686 31.879 32.500 0.108 0.000 0.714 381 K HN 0.248 nan 8.250 nan 0.000 0.438 382 F N 0.641 120.358 119.950 -0.388 0.000 2.063 382 F HA -0.219 4.296 4.527 -0.021 0.000 0.298 382 F C 1.584 177.170 175.800 -0.356 0.000 1.109 382 F CA 1.859 59.567 58.000 -0.487 0.000 1.212 382 F CB -0.657 37.670 39.000 -1.122 0.000 0.973 382 F HN 0.075 nan 8.300 nan 0.000 0.480 383 F N -0.470 119.209 119.950 -0.452 0.000 2.134 383 F HA -0.236 4.279 4.527 -0.019 0.000 0.299 383 F C 2.391 177.958 175.800 -0.388 0.000 1.097 383 F CA 1.183 58.890 58.000 -0.489 0.000 1.264 383 F CB -0.850 37.918 39.000 -0.387 0.000 1.001 383 F HN -0.203 nan 8.300 nan 0.000 0.479 384 V N 0.058 119.886 119.914 -0.143 0.000 2.392 384 V HA -0.302 3.806 4.120 -0.020 0.000 0.249 384 V C 1.931 177.948 176.094 -0.129 0.000 1.059 384 V CA 1.998 64.215 62.300 -0.139 0.000 1.051 384 V CB -0.580 31.068 31.823 -0.292 0.000 0.658 384 V HN 0.347 nan 8.190 nan 0.000 0.455 385 E N -0.569 119.528 120.200 -0.172 0.000 2.268 385 E HA -0.167 4.171 4.350 -0.020 0.000 0.195 385 E C 2.015 178.509 176.600 -0.177 0.000 0.995 385 E CA 0.576 56.891 56.400 -0.141 0.000 0.836 385 E CB -0.020 29.609 29.700 -0.118 0.000 0.763 385 E HN 0.538 nan 8.360 nan 0.000 0.491 386 Q N -0.692 118.946 119.800 -0.271 0.000 2.403 386 Q HA 0.071 4.398 4.340 -0.020 0.000 0.203 386 Q C 0.974 176.909 176.000 -0.109 0.000 0.932 386 Q CA 0.685 56.359 55.803 -0.215 0.000 0.945 386 Q CB 1.017 29.574 28.738 -0.300 0.000 1.045 386 Q HN 0.378 nan 8.270 nan 0.000 0.511 387 G N 0.885 109.633 108.800 -0.087 0.000 2.160 387 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.244 387 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.244 387 G C 0.220 175.103 174.900 -0.029 0.000 1.022 387 G CA 0.482 45.554 45.100 -0.047 0.000 0.741 387 G HN 0.364 nan 8.290 nan 0.000 0.508 388 V N -4.236 115.659 119.914 -0.032 0.000 3.001 388 V HA 0.898 5.005 4.120 -0.020 0.000 0.314 388 V C -0.134 175.976 176.094 0.026 0.000 1.099 388 V CA -1.640 60.645 62.300 -0.025 0.000 0.989 388 V CB 2.273 34.039 31.823 -0.095 0.000 1.040 388 V HN 0.692 nan 8.190 nan 0.000 0.434 389 W N 4.597 125.781 121.300 -0.192 0.000 2.336 389 W HA 0.759 5.406 4.660 -0.021 0.000 0.315 389 W C -2.032 174.315 176.519 -0.286 0.000 1.016 389 W CA -0.804 56.410 57.345 -0.219 0.000 1.318 389 W CB 1.470 30.817 29.460 -0.188 0.000 1.247 389 W HN 0.633 nan 8.180 nan 0.000 0.414 390 I N 6.101 126.061 120.570 -1.017 0.000 2.533 390 I HA 0.280 4.438 4.170 -0.020 0.000 0.290 390 I C -0.436 175.093 176.117 -0.981 0.000 1.056 390 I CA -0.914 59.775 61.300 -1.017 0.000 1.057 390 I CB 2.602 39.710 38.000 -1.487 0.000 1.240 390 I HN 0.236 nan 8.210 nan 0.000 0.423 391 R N 8.254 128.327 120.500 -0.711 0.000 2.352 391 R HA 0.497 4.824 4.340 -0.020 0.000 0.304 391 R C -2.696 173.518 176.300 -0.144 0.000 1.104 391 R CA -1.612 54.213 56.100 -0.458 0.000 0.991 391 R CB 0.880 30.959 30.300 -0.369 0.000 1.140 391 R HN 0.223 nan 8.270 nan 0.000 0.540 392 P HA 0.371 nan 4.420 nan 0.000 0.279 392 P C -1.109 176.369 177.300 0.298 0.000 1.282 392 P CA -0.346 62.821 63.100 0.112 0.000 0.788 392 P CB 0.509 32.248 31.700 0.066 0.000 1.139 393 F N -4.060 115.929 119.950 0.065 0.000 2.660 393 F HA 0.521 5.035 4.527 -0.022 0.000 0.320 393 F C 0.218 176.033 175.800 0.024 0.000 1.099 393 F CA 0.138 58.163 58.000 0.041 0.000 1.061 393 F CB 0.540 39.565 39.000 0.042 0.000 1.300 393 F HN 0.796 nan 8.300 nan 0.000 0.479 394 G N 3.987 112.762 108.800 -0.041 0.000 2.565 394 G HA2 -0.324 3.624 3.960 -0.020 0.000 0.295 394 G HA3 -0.324 3.624 3.960 -0.020 0.000 0.295 394 G C 0.152 174.981 174.900 -0.118 0.000 1.165 394 G CA 0.450 45.487 45.100 -0.104 0.000 0.977 394 G HN 0.956 nan 8.290 nan 0.000 0.546 395 K N 0.398 120.691 120.400 -0.177 0.000 2.681 395 K HA 0.521 4.829 4.320 -0.020 0.000 0.211 395 K C -0.268 176.255 176.600 -0.128 0.000 1.075 395 K CA -0.072 56.170 56.287 -0.075 0.000 1.141 395 K CB 0.216 32.680 32.500 -0.060 0.000 0.896 395 K HN 0.300 nan 8.250 nan 0.000 0.470 396 L N 1.705 122.776 121.223 -0.253 0.000 2.372 396 L HA 0.509 4.837 4.340 -0.020 0.000 0.274 396 L C -0.634 176.213 176.870 -0.038 0.000 0.988 396 L CA -0.702 54.004 54.840 -0.224 0.000 0.833 396 L CB 1.680 43.416 42.059 -0.539 0.000 1.236 396 L HN 0.039 nan 8.230 nan 0.000 0.410 397 I N 4.330 124.940 120.570 0.065 0.000 2.354 397 I HA 0.369 4.526 4.170 -0.020 0.000 0.286 397 I C -0.758 175.431 176.117 0.120 0.000 1.007 397 I CA -0.662 60.695 61.300 0.094 0.000 1.167 397 I CB 0.766 38.844 38.000 0.131 0.000 1.320 397 I HN 0.495 nan 8.210 nan 0.000 0.458 398 Y N 5.591 125.850 120.300 -0.067 0.000 2.576 398 Y HA 0.872 5.409 4.550 -0.021 0.000 0.346 398 Y C -1.729 174.135 175.900 -0.060 0.000 1.018 398 Y CA -1.329 56.731 58.100 -0.067 0.000 1.050 398 Y CB 1.500 39.901 38.460 -0.099 0.000 1.280 398 Y HN 0.261 nan 8.280 nan 0.000 0.474 399 L N 3.981 125.213 121.223 0.015 0.000 2.381 399 L HA 0.614 4.942 4.340 -0.020 0.000 0.268 399 L C -0.776 176.178 176.870 0.140 0.000 0.997 399 L CA -1.043 53.776 54.840 -0.034 0.000 0.818 399 L CB 2.347 44.399 42.059 -0.011 0.000 1.310 399 L HN 0.922 nan 8.230 nan 0.000 0.416 400 M N 5.180 124.873 119.600 0.155 0.000 2.302 400 M HA 0.315 4.783 4.480 -0.020 0.000 0.207 400 M C -2.839 173.590 176.300 0.215 0.000 1.016 400 M CA -1.087 54.361 55.300 0.246 0.000 0.941 400 M CB 1.638 34.465 32.600 0.379 0.000 2.701 400 M HN 0.167 nan 8.290 nan 0.000 0.377 401 P HA 0.451 nan 4.420 nan 0.000 0.276 401 P C -2.888 174.490 177.300 0.130 0.000 1.261 401 P CA -1.307 61.880 63.100 0.144 0.000 0.800 401 P CB -0.350 31.425 31.700 0.124 0.000 1.066 402 P HA 0.034 nan 4.420 nan 0.000 0.268 402 P C 0.672 178.057 177.300 0.142 0.000 1.204 402 P CA 0.299 63.390 63.100 -0.015 0.000 0.768 402 P CB -0.187 31.508 31.700 -0.008 0.000 0.842 403 Y N 2.606 122.931 120.300 0.041 0.000 2.384 403 Y HA -0.139 4.402 4.550 -0.015 0.000 0.289 403 Y C 1.874 177.833 175.900 0.099 0.000 1.152 403 Y CA 0.799 58.950 58.100 0.085 0.000 1.258 403 Y CB -1.493 37.036 38.460 0.115 0.000 0.979 403 Y HN 0.347 nan 8.280 nan 0.000 0.549 404 I N -2.232 118.482 120.570 0.239 0.000 3.564 404 I HA 0.100 4.258 4.170 -0.020 0.000 0.294 404 I C 0.877 177.074 176.117 0.134 0.000 1.289 404 I CA 0.002 61.411 61.300 0.182 0.000 1.325 404 I CB -0.380 37.723 38.000 0.171 0.000 1.039 404 I HN -0.074 nan 8.210 nan 0.000 0.474 405 I N 2.793 123.442 120.570 0.132 0.000 2.752 405 I HA 0.004 4.161 4.170 -0.020 0.000 0.289 405 I C 0.153 176.320 176.117 0.084 0.000 1.197 405 I CA 0.087 61.448 61.300 0.102 0.000 1.432 405 I CB 0.476 38.537 38.000 0.102 0.000 1.359 405 I HN 0.175 nan 8.210 nan 0.000 0.571 406 L N 9.404 130.667 121.223 0.068 0.000 2.426 406 L HA 0.165 4.493 4.340 -0.020 0.000 0.271 406 L C -1.449 175.450 176.870 0.048 0.000 1.169 406 L CA -1.323 53.548 54.840 0.053 0.000 0.836 406 L CB 0.019 42.104 42.059 0.043 0.000 1.112 406 L HN 0.513 nan 8.230 nan 0.000 0.465 407 P HA -0.245 nan 4.420 nan 0.000 0.217 407 P C 1.333 178.652 177.300 0.032 0.000 1.148 407 P CA 1.117 64.239 63.100 0.037 0.000 0.834 407 P CB 0.125 31.844 31.700 0.031 0.000 0.783 408 Q N -0.313 119.505 119.800 0.030 0.000 2.119 408 Q HA -0.218 4.110 4.340 -0.020 0.000 0.201 408 Q C 2.060 178.075 176.000 0.026 0.000 0.972 408 Q CA 1.460 57.278 55.803 0.026 0.000 0.847 408 Q CB -0.294 28.458 28.738 0.023 0.000 0.903 408 Q HN 0.313 nan 8.270 nan 0.000 0.433 409 Q N -0.065 119.754 119.800 0.031 0.000 2.083 409 Q HA -0.109 4.218 4.340 -0.020 0.000 0.198 409 Q C 2.108 178.125 176.000 0.029 0.000 0.969 409 Q CA 0.949 56.771 55.803 0.031 0.000 0.838 409 Q CB -0.032 28.731 28.738 0.041 0.000 0.900 409 Q HN 0.301 nan 8.270 nan 0.000 0.436 410 L N 1.163 122.408 121.223 0.037 0.000 2.093 410 L HA -0.196 4.132 4.340 -0.020 0.000 0.208 410 L C 2.297 179.183 176.870 0.027 0.000 1.085 410 L CA 1.847 56.708 54.840 0.035 0.000 0.755 410 L CB -0.613 41.473 42.059 0.046 0.000 0.904 410 L HN 0.210 nan 8.230 nan 0.000 0.435 411 Q N -0.781 119.035 119.800 0.028 0.000 2.096 411 Q HA -0.240 4.088 4.340 -0.020 0.000 0.204 411 Q C 2.371 178.387 176.000 0.026 0.000 0.982 411 Q CA 1.785 57.605 55.803 0.028 0.000 0.850 411 Q CB -0.051 28.703 28.738 0.027 0.000 0.901 411 Q HN 0.460 nan 8.270 nan 0.000 0.422 412 R N -0.190 120.322 120.500 0.020 0.000 2.091 412 R HA -0.146 4.182 4.340 -0.020 0.000 0.238 412 R C 2.385 178.689 176.300 0.006 0.000 1.136 412 R CA 1.444 57.552 56.100 0.014 0.000 0.959 412 R CB -0.297 30.006 30.300 0.006 0.000 0.856 412 R HN 0.318 nan 8.270 nan 0.000 0.437 413 L N -0.061 121.157 121.223 -0.008 0.000 2.017 413 L HA -0.186 4.142 4.340 -0.020 0.000 0.208 413 L C 2.738 179.597 176.870 -0.018 0.000 1.073 413 L CA 1.881 56.694 54.840 -0.044 0.000 0.745 413 L CB -0.931 41.097 42.059 -0.051 0.000 0.894 413 L HN 0.396 nan 8.230 nan 0.000 0.432 414 T N -2.391 112.170 114.554 0.012 0.000 2.746 414 T HA -0.129 4.209 4.350 -0.020 0.000 0.267 414 T C 1.954 176.693 174.700 0.065 0.000 1.039 414 T CA 0.929 63.050 62.100 0.034 0.000 1.142 414 T CB -0.484 68.406 68.868 0.036 0.000 0.866 414 T HN 0.309 nan 8.240 nan 0.000 0.444 415 A N 1.953 124.812 122.820 0.066 0.000 1.933 415 A HA 0.302 4.610 4.320 -0.020 0.000 0.218 415 A C 2.800 180.472 177.584 0.146 0.000 1.175 415 A CA 1.854 53.945 52.037 0.091 0.000 0.628 415 A CB -1.346 17.697 19.000 0.072 0.000 0.814 415 A HN 0.753 nan 8.150 nan 0.000 0.444 416 A N -0.652 122.258 122.820 0.149 0.000 1.930 416 A HA 0.056 4.364 4.320 -0.020 0.000 0.217 416 A C 2.207 180.059 177.584 0.447 0.000 1.175 416 A CA 1.672 53.876 52.037 0.278 0.000 0.627 416 A CB -0.737 18.387 19.000 0.208 0.000 0.815 416 A HN 0.355 nan 8.150 nan 0.000 0.443 417 V N 0.876 120.958 119.914 0.281 0.000 2.270 417 V HA -0.237 3.871 4.120 -0.020 0.000 0.245 417 V C 2.281 178.522 176.094 0.246 0.000 1.043 417 V CA 1.986 64.456 62.300 0.282 0.000 1.014 417 V CB -0.895 31.006 31.823 0.131 0.000 0.645 417 V HN 0.564 nan 8.190 nan 0.000 0.447 418 N N 0.031 118.838 118.700 0.178 0.000 2.149 418 N HA -0.201 4.527 4.740 -0.020 0.000 0.188 418 N C 2.045 177.648 175.510 0.156 0.000 1.019 418 N CA 1.503 54.637 53.050 0.140 0.000 0.857 418 N CB -0.237 38.312 38.487 0.103 0.000 0.997 418 N HN 0.429 nan 8.380 nan 0.000 0.426 419 R N 0.712 121.337 120.500 0.209 0.000 2.090 419 R HA 0.075 4.403 4.340 -0.020 0.000 0.228 419 R C 2.042 178.443 176.300 0.168 0.000 1.110 419 R CA 0.983 57.211 56.100 0.212 0.000 0.973 419 R CB -0.071 30.428 30.300 0.331 0.000 0.869 419 R HN 0.107 nan 8.270 nan 0.000 0.440 420 A N 0.308 123.262 122.820 0.224 0.000 2.067 420 A HA -0.078 4.230 4.320 -0.020 0.000 0.219 420 A C 1.823 179.570 177.584 0.272 0.000 1.158 420 A CA 1.458 53.567 52.037 0.120 0.000 0.661 420 A CB -0.134 18.920 19.000 0.090 0.000 0.801 420 A HN 0.315 nan 8.150 nan 0.000 0.452 421 V N -4.190 115.874 119.914 0.250 0.000 3.578 421 V HA 0.107 4.215 4.120 -0.020 0.000 0.290 421 V C 1.521 177.660 176.094 0.075 0.000 1.376 421 V CA 0.375 62.816 62.300 0.235 0.000 1.083 421 V CB -0.078 31.854 31.823 0.182 0.000 0.911 421 V HN 0.273 nan 8.190 nan 0.000 0.433 422 Q N 2.757 122.596 119.800 0.064 0.000 2.084 422 Q HA -0.005 4.323 4.340 -0.020 0.000 0.202 422 Q C 0.820 176.802 176.000 -0.030 0.000 0.978 422 Q CA 2.097 57.907 55.803 0.012 0.000 0.844 422 Q CB -0.115 28.634 28.738 0.018 0.000 0.898 422 Q HN 1.048 nan 8.270 nan 0.000 0.426 423 D N -2.089 118.289 120.400 -0.038 0.000 2.781 423 D HA 0.040 4.667 4.640 -0.020 0.000 0.295 423 D C 0.319 176.586 176.300 -0.055 0.000 1.143 423 D CA -0.464 53.490 54.000 -0.077 0.000 1.076 423 D CB 0.159 40.899 40.800 -0.101 0.000 1.444 423 D HN -0.109 nan 8.370 nan 0.000 0.567 424 E N -0.751 119.400 120.200 -0.081 0.000 2.476 424 E HA 0.022 4.360 4.350 -0.020 0.000 0.191 424 E C 0.764 177.362 176.600 -0.004 0.000 1.064 424 E CA 0.119 56.512 56.400 -0.012 0.000 0.866 424 E CB -0.592 29.046 29.700 -0.104 0.000 0.952 424 E HN 0.451 nan 8.360 nan 0.000 0.492 425 T N 1.183 115.617 114.554 -0.200 0.000 2.653 425 T HA -0.161 4.176 4.350 -0.020 0.000 0.268 425 T C 0.902 175.339 174.700 -0.438 0.000 1.035 425 T CA 1.496 63.324 62.100 -0.454 0.000 1.154 425 T CB -0.352 67.983 68.868 -0.888 0.000 0.862 425 T HN 0.324 nan 8.240 nan 0.000 0.441 426 F N -0.193 119.683 119.950 -0.124 0.000 2.645 426 F HA 0.392 4.907 4.527 -0.020 0.000 0.300 426 F C 0.050 175.514 175.800 -0.560 0.000 1.115 426 F CA -0.944 56.843 58.000 -0.356 0.000 1.355 426 F CB -0.007 38.670 39.000 -0.539 0.000 1.026 426 F HN 0.037 nan 8.300 nan 0.000 0.536 427 F N -2.052 117.901 119.950 0.006 0.000 2.541 427 F HA 0.522 5.036 4.527 -0.021 0.000 0.331 427 F C 1.179 176.964 175.800 -0.025 0.000 1.057 427 F CA -0.895 57.105 58.000 0.000 0.000 0.975 427 F CB 0.951 39.941 39.000 -0.017 0.000 1.246 427 F HN -0.043 nan 8.300 nan 0.000 0.484 428 C N -0.366 119.056 119.300 0.204 0.000 5.885 428 C HA -0.213 4.235 4.460 -0.020 0.000 0.328 428 C C -0.010 175.020 174.990 0.066 0.000 2.433 428 C CA 0.797 59.882 59.018 0.111 0.000 2.197 428 C CB -1.517 26.252 27.740 0.047 0.000 3.236 428 C HN 0.984 nan 8.230 nan 0.000 0.260 429 Q N 0.000 119.821 119.800 0.036 0.000 2.315 429 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 429 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 429 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 429 Q HN 0.000 nan 8.270 nan 0.000 0.481