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 3lq5_1_B DATA FIRST_RESID 9 DATA SEQUENCE NKRWYFTREQ LENSPSRRFG VDPDKELSYR QQAANLLQDM GQRLNVSQLT DATA SEQUENCE INTAIVYMHR FYMIQSFTRF PGNSVAPAAL FLAAKVEGQP KKLEHVIKVA DATA SEQUENCE HTCLHPQESL PDTRSEAYLQ QVQDLVILES IILQTLGFEL TIDHPHTHVV DATA SEQUENCE KCTQLVRASK DLAQTSYFMA TNSLHLTTFS LQYTPPVVAC VCIHLACKWS DATA SEQUENCE NWEIPVSTDG KHWWEYVDAT VTLELLDELT HELLQILEKT PNRLKRIWNW DATA SEQUENCE R 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.531 175.510 0.035 0.000 1.280 9 N CA 0.000 53.071 53.050 0.034 0.000 0.885 9 N CB 0.000 38.491 38.487 0.007 0.000 1.341 10 K N 1.407 121.794 120.400 -0.022 0.000 2.397 10 K HA 0.250 4.586 4.320 0.026 0.000 0.202 10 K C 1.521 178.059 176.600 -0.103 0.000 1.022 10 K CA -0.146 56.125 56.287 -0.027 0.000 1.141 10 K CB 0.937 33.383 32.500 -0.091 0.000 0.857 10 K HN 0.094 nan 8.250 nan 0.000 0.514 11 R N -0.024 120.389 120.500 -0.145 0.000 2.081 11 R HA -0.140 4.216 4.340 0.026 0.000 0.235 11 R C 0.482 176.331 176.300 -0.752 0.000 1.131 11 R CA 1.609 57.437 56.100 -0.453 0.000 0.960 11 R CB 0.008 30.004 30.300 -0.506 0.000 0.856 11 R HN 0.225 nan 8.270 nan 0.000 0.436 12 W N -0.410 120.754 121.300 -0.227 0.000 3.194 12 W HA 0.275 4.951 4.660 0.027 0.000 0.408 12 W C -0.887 175.275 176.519 -0.595 0.000 1.072 12 W CA -0.796 56.354 57.345 -0.325 0.000 1.953 12 W CB 0.383 29.762 29.460 -0.136 0.000 1.091 12 W HN -0.024 nan 8.180 nan 0.000 0.699 13 Y N 0.361 120.443 120.300 -0.364 0.000 2.341 13 Y HA 0.516 5.081 4.550 0.025 0.000 0.338 13 Y C -0.263 175.360 175.900 -0.462 0.000 0.965 13 Y CA -1.465 56.509 58.100 -0.210 0.000 1.108 13 Y CB 0.903 39.298 38.460 -0.108 0.000 1.180 13 Y HN -0.276 nan 8.280 nan 0.000 0.458 14 F N 0.114 120.099 119.950 0.058 0.000 2.593 14 F HA 0.604 5.146 4.527 0.025 0.000 0.320 14 F C 0.396 176.184 175.800 -0.020 0.000 1.060 14 F CA -1.273 56.734 58.000 0.012 0.000 0.940 14 F CB 1.878 40.884 39.000 0.009 0.000 1.268 14 F HN 0.383 nan 8.300 nan 0.000 0.475 15 T N -2.116 112.539 114.554 0.168 0.000 2.824 15 T HA 0.343 4.709 4.350 0.026 0.000 0.277 15 T C 1.020 175.771 174.700 0.085 0.000 0.975 15 T CA -0.789 61.359 62.100 0.080 0.000 0.966 15 T CB 1.135 70.036 68.868 0.054 0.000 1.054 15 T HN 0.606 nan 8.240 nan 0.000 0.533 16 R N -0.024 120.510 120.500 0.056 0.000 2.189 16 R HA -0.039 4.317 4.340 0.026 0.000 0.223 16 R C 2.309 178.643 176.300 0.055 0.000 1.092 16 R CA 1.225 57.361 56.100 0.059 0.000 0.989 16 R CB -0.187 30.150 30.300 0.062 0.000 0.876 16 R HN 0.851 nan 8.270 nan 0.000 0.457 17 E N 0.898 121.130 120.200 0.053 0.000 2.216 17 E HA -0.153 4.212 4.350 0.026 0.000 0.192 17 E C 1.647 178.279 176.600 0.053 0.000 0.988 17 E CA 0.730 57.157 56.400 0.045 0.000 0.834 17 E CB 0.290 30.012 29.700 0.036 0.000 0.772 17 E HN 0.361 nan 8.360 nan 0.000 0.479 18 Q N -0.033 119.815 119.800 0.079 0.000 2.163 18 Q HA -0.016 4.340 4.340 0.026 0.000 0.198 18 Q C 2.311 178.347 176.000 0.060 0.000 0.954 18 Q CA 0.602 56.467 55.803 0.102 0.000 0.851 18 Q CB 0.159 29.024 28.738 0.211 0.000 0.928 18 Q HN 0.324 nan 8.270 nan 0.000 0.459 19 L N 0.826 122.078 121.223 0.049 0.000 2.083 19 L HA -0.222 4.133 4.340 0.026 0.000 0.209 19 L C 2.485 179.365 176.870 0.015 0.000 1.083 19 L CA 1.176 56.015 54.840 -0.001 0.000 0.752 19 L CB -0.179 41.892 42.059 0.021 0.000 0.899 19 L HN 0.253 nan 8.230 nan 0.000 0.433 20 E N 0.853 121.072 120.200 0.031 0.000 2.031 20 E HA -0.242 4.123 4.350 0.026 0.000 0.193 20 E C 1.133 177.750 176.600 0.028 0.000 0.994 20 E CA 1.151 57.569 56.400 0.030 0.000 0.800 20 E CB -0.226 29.492 29.700 0.030 0.000 0.752 20 E HN 0.237 nan 8.360 nan 0.000 0.447 21 N N 0.806 119.522 118.700 0.027 0.000 2.968 21 N HA 0.070 4.825 4.740 0.026 0.000 0.271 21 N C -1.557 173.969 175.510 0.027 0.000 1.174 21 N CA 0.141 53.205 53.050 0.023 0.000 1.096 21 N CB -0.017 38.481 38.487 0.018 0.000 1.403 21 N HN 0.232 nan 8.380 nan 0.000 0.522 22 S N 1.709 117.432 115.700 0.038 0.000 2.621 22 S HA 0.561 5.047 4.470 0.026 0.000 0.302 22 S C -1.744 172.914 174.600 0.096 0.000 1.093 22 S CA -1.366 56.863 58.200 0.050 0.000 1.017 22 S CB 2.028 65.262 63.200 0.056 0.000 1.077 22 S HN 0.098 nan 8.310 nan 0.000 0.517 23 P HA -0.131 nan 4.420 nan 0.000 0.218 23 P C 1.375 178.890 177.300 0.359 0.000 1.152 23 P CA 1.530 64.757 63.100 0.212 0.000 0.857 23 P CB -0.077 31.737 31.700 0.191 0.000 0.787 24 S N -1.243 114.647 115.700 0.318 0.000 2.371 24 S HA -0.124 4.362 4.470 0.026 0.000 0.224 24 S C 2.013 176.792 174.600 0.298 0.000 1.029 24 S CA 1.024 59.453 58.200 0.382 0.000 0.978 24 S CB -0.571 62.871 63.200 0.404 0.000 0.833 24 S HN 0.060 nan 8.310 nan 0.000 0.466 25 R N 1.451 122.058 120.500 0.179 0.000 2.091 25 R HA 0.008 4.363 4.340 0.026 0.000 0.238 25 R C 1.929 178.259 176.300 0.051 0.000 1.136 25 R CA 1.350 57.509 56.100 0.098 0.000 0.959 25 R CB -0.124 30.209 30.300 0.056 0.000 0.856 25 R HN 0.160 nan 8.270 nan 0.000 0.437 26 R N -1.163 119.334 120.500 -0.005 0.000 2.339 26 R HA -0.020 4.336 4.340 0.026 0.000 0.199 26 R C 0.263 176.296 176.300 -0.445 0.000 1.018 26 R CA 0.672 56.647 56.100 -0.209 0.000 1.036 26 R CB 0.107 30.243 30.300 -0.274 0.000 0.899 26 R HN 0.213 nan 8.270 nan 0.000 0.473 27 F N -1.316 118.668 119.950 0.057 0.000 2.735 27 F HA 0.347 4.890 4.527 0.026 0.000 0.304 27 F C 1.352 177.186 175.800 0.057 0.000 1.119 27 F CA -0.029 58.005 58.000 0.056 0.000 1.280 27 F CB 1.257 40.298 39.000 0.068 0.000 0.994 27 F HN 0.084 nan 8.300 nan 0.000 0.520 28 G N -0.027 108.857 108.800 0.141 0.000 2.176 28 G HA2 -0.251 3.725 3.960 0.026 0.000 0.232 28 G HA3 -0.251 3.725 3.960 0.026 0.000 0.232 28 G C 0.020 174.977 174.900 0.094 0.000 0.986 28 G CA -0.086 45.073 45.100 0.097 0.000 0.643 28 G HN 0.087 nan 8.290 nan 0.000 0.522 29 V N 2.910 122.903 119.914 0.133 0.000 2.446 29 V HA 0.208 4.344 4.120 0.026 0.000 0.276 29 V C 0.796 176.911 176.094 0.035 0.000 1.030 29 V CA -0.636 61.724 62.300 0.100 0.000 1.033 29 V CB 0.788 32.718 31.823 0.177 0.000 0.993 29 V HN 0.336 nan 8.190 nan 0.000 0.477 30 D N 7.164 127.555 120.400 -0.015 0.000 2.474 30 D HA -0.005 4.650 4.640 0.026 0.000 0.232 30 D C -1.379 174.886 176.300 -0.059 0.000 1.177 30 D CA -0.605 53.372 54.000 -0.038 0.000 0.876 30 D CB 1.151 41.914 40.800 -0.061 0.000 1.208 30 D HN 0.284 nan 8.370 nan 0.000 0.464 31 P HA -0.142 nan 4.420 nan 0.000 0.214 31 P C 0.669 177.923 177.300 -0.075 0.000 1.163 31 P CA 1.174 64.254 63.100 -0.034 0.000 0.883 31 P CB 0.245 31.938 31.700 -0.012 0.000 0.788 32 D N -0.636 119.713 120.400 -0.084 0.000 2.149 32 D HA -0.175 4.481 4.640 0.026 0.000 0.198 32 D C 1.870 178.054 176.300 -0.193 0.000 0.990 32 D CA 1.323 55.260 54.000 -0.105 0.000 0.839 32 D CB -0.523 40.226 40.800 -0.085 0.000 0.948 32 D HN 0.122 nan 8.370 nan 0.000 0.460 33 K N 0.808 121.050 120.400 -0.265 0.000 1.991 33 K HA -0.087 4.249 4.320 0.026 0.000 0.207 33 K C 1.949 178.077 176.600 -0.786 0.000 1.045 33 K CA 1.129 57.110 56.287 -0.510 0.000 0.937 33 K CB -0.189 32.032 32.500 -0.466 0.000 0.720 33 K HN 0.076 nan 8.250 nan 0.000 0.438 34 E N 0.062 119.954 120.200 -0.513 0.000 2.114 34 E HA -0.247 4.118 4.350 0.026 0.000 0.199 34 E C 1.822 178.257 176.600 -0.275 0.000 1.008 34 E CA 1.441 57.634 56.400 -0.345 0.000 0.810 34 E CB -0.167 29.531 29.700 -0.004 0.000 0.739 34 E HN 0.206 nan 8.360 nan 0.000 0.456 35 L N 0.905 122.016 121.223 -0.187 0.000 2.191 35 L HA -0.129 4.227 4.340 0.026 0.000 0.212 35 L C 2.271 179.069 176.870 -0.119 0.000 1.103 35 L CA 2.361 57.147 54.840 -0.091 0.000 0.769 35 L CB -0.537 41.485 42.059 -0.062 0.000 0.908 35 L HN 0.238 nan 8.230 nan 0.000 0.438 36 S N -2.850 112.715 115.700 -0.225 0.000 2.517 36 S HA -0.034 4.451 4.470 0.026 0.000 0.214 36 S C 1.848 176.372 174.600 -0.128 0.000 0.991 36 S CA -0.191 57.909 58.200 -0.167 0.000 0.906 36 S CB -0.562 62.530 63.200 -0.179 0.000 0.789 36 S HN 0.387 nan 8.310 nan 0.000 0.513 37 Y N 2.698 122.761 120.300 -0.395 0.000 2.242 37 Y HA 0.177 4.742 4.550 0.025 0.000 0.291 37 Y C 2.586 178.175 175.900 -0.519 0.000 1.137 37 Y CA 0.409 58.102 58.100 -0.679 0.000 1.181 37 Y CB -0.621 36.961 38.460 -1.465 0.000 0.989 37 Y HN 0.321 nan 8.280 nan 0.000 0.527 38 R N -0.110 120.307 120.500 -0.140 0.000 2.062 38 R HA -0.161 4.194 4.340 0.026 0.000 0.231 38 R C 2.216 178.491 176.300 -0.042 0.000 1.136 38 R CA 1.494 57.593 56.100 -0.001 0.000 0.948 38 R CB -0.519 29.837 30.300 0.094 0.000 0.845 38 R HN 0.396 nan 8.270 nan 0.000 0.430 39 Q N 0.769 120.555 119.800 -0.022 0.000 2.096 39 Q HA -0.269 4.086 4.340 0.026 0.000 0.208 39 Q C 2.244 178.234 176.000 -0.018 0.000 0.993 39 Q CA 1.778 57.575 55.803 -0.009 0.000 0.862 39 Q CB -0.149 28.583 28.738 -0.009 0.000 0.915 39 Q HN 0.449 nan 8.270 nan 0.000 0.416 40 Q N -0.171 119.612 119.800 -0.030 0.000 2.096 40 Q HA -0.190 4.166 4.340 0.026 0.000 0.204 40 Q C 2.156 178.134 176.000 -0.036 0.000 0.982 40 Q CA 1.371 57.157 55.803 -0.029 0.000 0.850 40 Q CB -0.234 28.484 28.738 -0.033 0.000 0.901 40 Q HN 0.416 nan 8.270 nan 0.000 0.422 41 A N 1.134 123.932 122.820 -0.038 0.000 1.873 41 A HA -0.122 4.214 4.320 0.026 0.000 0.215 41 A C 2.352 179.894 177.584 -0.070 0.000 1.186 41 A CA 1.559 53.581 52.037 -0.025 0.000 0.616 41 A CB -0.940 18.085 19.000 0.041 0.000 0.823 41 A HN 0.409 nan 8.150 nan 0.000 0.442 42 A N 0.494 123.241 122.820 -0.122 0.000 1.927 42 A HA -0.285 4.051 4.320 0.026 0.000 0.220 42 A C 1.917 179.437 177.584 -0.106 0.000 1.185 42 A CA 2.175 54.076 52.037 -0.226 0.000 0.639 42 A CB -0.755 18.044 19.000 -0.335 0.000 0.820 42 A HN 0.589 nan 8.150 nan 0.000 0.451 43 N N -0.270 118.433 118.700 0.006 0.000 2.039 43 N HA -0.132 4.624 4.740 0.026 0.000 0.193 43 N C 1.589 177.103 175.510 0.007 0.000 1.044 43 N CA 1.459 54.542 53.050 0.054 0.000 0.847 43 N CB -0.812 37.694 38.487 0.031 0.000 1.030 43 N HN 0.384 nan 8.380 nan 0.000 0.422 44 L N 1.395 122.604 121.223 -0.023 0.000 2.021 44 L HA -0.149 4.207 4.340 0.026 0.000 0.215 44 L C 2.041 178.889 176.870 -0.036 0.000 1.074 44 L CA 1.415 56.234 54.840 -0.035 0.000 0.760 44 L CB -0.760 41.273 42.059 -0.043 0.000 0.889 44 L HN 0.166 nan 8.230 nan 0.000 0.433 45 L N -1.380 119.813 121.223 -0.051 0.000 1.976 45 L HA -0.270 4.085 4.340 0.026 0.000 0.209 45 L C 2.662 179.508 176.870 -0.040 0.000 1.071 45 L CA 1.750 56.552 54.840 -0.063 0.000 0.746 45 L CB -0.629 41.365 42.059 -0.109 0.000 0.890 45 L HN 0.352 nan 8.230 nan 0.000 0.432 46 Q N 0.175 119.971 119.800 -0.005 0.000 2.077 46 Q HA -0.284 4.071 4.340 0.026 0.000 0.206 46 Q C 1.780 177.789 176.000 0.016 0.000 0.989 46 Q CA 2.265 58.096 55.803 0.047 0.000 0.853 46 Q CB -0.259 28.588 28.738 0.182 0.000 0.907 46 Q HN 0.396 nan 8.270 nan 0.000 0.418 47 D N -0.726 119.678 120.400 0.008 0.000 2.092 47 D HA -0.198 4.458 4.640 0.026 0.000 0.193 47 D C 1.809 178.101 176.300 -0.013 0.000 0.994 47 D CA 1.745 55.742 54.000 -0.005 0.000 0.828 47 D CB -0.171 40.622 40.800 -0.013 0.000 0.963 47 D HN 0.369 nan 8.370 nan 0.000 0.450 48 M N -0.386 119.200 119.600 -0.022 0.000 2.117 48 M HA -0.034 4.462 4.480 0.026 0.000 0.262 48 M C 2.314 178.592 176.300 -0.036 0.000 1.065 48 M CA 1.678 56.960 55.300 -0.030 0.000 1.114 48 M CB -0.405 32.174 32.600 -0.036 0.000 1.361 48 M HN 0.144 nan 8.290 nan 0.000 0.408 49 G N -0.328 108.452 108.800 -0.035 0.000 2.422 49 G HA2 -0.215 3.760 3.960 0.026 0.000 0.218 49 G HA3 -0.215 3.760 3.960 0.026 0.000 0.218 49 G C 1.364 176.246 174.900 -0.030 0.000 1.146 49 G CA 0.529 45.605 45.100 -0.039 0.000 0.769 49 G HN 0.496 nan 8.290 nan 0.000 0.547 50 Q N -0.096 119.693 119.800 -0.018 0.000 2.083 50 Q HA 0.023 4.378 4.340 0.026 0.000 0.198 50 Q C 2.769 178.766 176.000 -0.005 0.000 0.969 50 Q CA 0.740 56.537 55.803 -0.010 0.000 0.838 50 Q CB -0.111 28.625 28.738 -0.004 0.000 0.900 50 Q HN 0.380 nan 8.270 nan 0.000 0.436 51 R N 0.402 120.899 120.500 -0.006 0.000 2.148 51 R HA -0.040 4.316 4.340 0.026 0.000 0.227 51 R C 1.729 178.031 176.300 0.003 0.000 1.103 51 R CA 0.833 56.937 56.100 0.006 0.000 0.983 51 R CB -0.147 30.158 30.300 0.008 0.000 0.874 51 R HN 0.269 nan 8.270 nan 0.000 0.451 52 L N 0.938 122.138 121.223 -0.038 0.000 2.592 52 L HA 0.084 4.440 4.340 0.026 0.000 0.227 52 L C 0.175 177.028 176.870 -0.028 0.000 1.127 52 L CA -0.252 54.536 54.840 -0.086 0.000 0.884 52 L CB -0.371 41.586 42.059 -0.169 0.000 1.065 52 L HN 0.172 nan 8.230 nan 0.000 0.457 53 N N 0.931 119.628 118.700 -0.006 0.000 2.714 53 N HA -0.166 4.590 4.740 0.026 0.000 0.252 53 N C -0.400 175.107 175.510 -0.004 0.000 1.014 53 N CA 0.843 53.896 53.050 0.004 0.000 0.735 53 N CB -0.922 37.580 38.487 0.026 0.000 0.924 53 N HN 0.287 nan 8.380 nan 0.000 0.540 54 V N -2.433 117.468 119.914 -0.021 0.000 3.211 54 V HA 0.838 4.973 4.120 0.026 0.000 0.319 54 V C 1.030 177.104 176.094 -0.034 0.000 1.096 54 V CA -0.237 62.047 62.300 -0.026 0.000 1.029 54 V CB 1.563 33.365 31.823 -0.035 0.000 1.137 54 V HN 0.424 nan 8.190 nan 0.000 0.453 55 S N 0.377 116.052 115.700 -0.042 0.000 2.624 55 S HA 0.204 4.689 4.470 0.026 0.000 0.263 55 S C 0.851 175.404 174.600 -0.078 0.000 1.287 55 S CA 0.564 58.731 58.200 -0.054 0.000 0.990 55 S CB 1.051 64.218 63.200 -0.056 0.000 0.950 55 S HN 0.944 nan 8.310 nan 0.000 0.561 56 Q N -0.119 119.627 119.800 -0.091 0.000 2.119 56 Q HA -0.025 4.331 4.340 0.026 0.000 0.201 56 Q C 1.797 177.669 176.000 -0.214 0.000 0.972 56 Q CA 1.426 57.153 55.803 -0.126 0.000 0.847 56 Q CB -0.648 28.017 28.738 -0.122 0.000 0.903 56 Q HN 0.775 nan 8.270 nan 0.000 0.433 57 L N -0.231 120.865 121.223 -0.211 0.000 2.042 57 L HA -0.192 4.164 4.340 0.026 0.000 0.210 57 L C 1.968 178.709 176.870 -0.214 0.000 1.076 57 L CA 2.293 56.978 54.840 -0.259 0.000 0.749 57 L CB -0.836 41.146 42.059 -0.130 0.000 0.893 57 L HN 0.241 nan 8.230 nan 0.000 0.432 58 T N -0.362 114.107 114.554 -0.142 0.000 2.812 58 T HA -0.075 4.291 4.350 0.026 0.000 0.264 58 T C 1.961 176.567 174.700 -0.157 0.000 1.042 58 T CA 1.652 63.678 62.100 -0.122 0.000 1.140 58 T CB -0.228 68.591 68.868 -0.082 0.000 0.870 58 T HN 0.294 nan 8.240 nan 0.000 0.445 59 I N 1.657 122.137 120.570 -0.150 0.000 2.226 59 I HA -0.198 3.987 4.170 0.026 0.000 0.245 59 I C 2.338 178.336 176.117 -0.198 0.000 1.100 59 I CA 1.003 62.214 61.300 -0.148 0.000 1.374 59 I CB -0.416 37.522 38.000 -0.103 0.000 1.057 59 I HN 0.187 nan 8.210 nan 0.000 0.413 60 N N 0.581 119.120 118.700 -0.268 0.000 2.084 60 N HA -0.135 4.621 4.740 0.026 0.000 0.190 60 N C 1.841 177.265 175.510 -0.144 0.000 1.030 60 N CA 1.765 54.620 53.050 -0.326 0.000 0.849 60 N CB -0.760 37.246 38.487 -0.802 0.000 1.012 60 N HN 0.264 nan 8.380 nan 0.000 0.423 61 T N 1.089 115.559 114.554 -0.140 0.000 2.635 61 T HA -0.150 4.216 4.350 0.026 0.000 0.267 61 T C 1.947 176.273 174.700 -0.623 0.000 1.040 61 T CA 1.695 63.661 62.100 -0.222 0.000 1.156 61 T CB -0.537 68.165 68.868 -0.276 0.000 0.863 61 T HN 0.364 nan 8.240 nan 0.000 0.430 62 A N 1.100 123.642 122.820 -0.465 0.000 1.908 62 A HA -0.079 4.256 4.320 0.026 0.000 0.218 62 A C 2.325 179.786 177.584 -0.205 0.000 1.181 62 A CA 1.419 53.249 52.037 -0.345 0.000 0.627 62 A CB -0.869 18.027 19.000 -0.173 0.000 0.818 62 A HN 0.547 nan 8.150 nan 0.000 0.445 63 I N -0.319 120.143 120.570 -0.180 0.000 2.163 63 I HA -0.243 3.942 4.170 0.026 0.000 0.243 63 I C 2.349 178.452 176.117 -0.023 0.000 1.085 63 I CA 1.416 62.631 61.300 -0.141 0.000 1.347 63 I CB -0.493 37.402 38.000 -0.176 0.000 1.044 63 I HN 0.169 nan 8.210 nan 0.000 0.408 64 V N 0.379 120.319 119.914 0.043 0.000 2.392 64 V HA -0.310 3.826 4.120 0.026 0.000 0.249 64 V C 2.360 178.516 176.094 0.103 0.000 1.059 64 V CA 1.849 64.216 62.300 0.111 0.000 1.051 64 V CB -0.908 30.937 31.823 0.037 0.000 0.658 64 V HN 0.292 nan 8.190 nan 0.000 0.455 65 Y N -1.173 119.074 120.300 -0.087 0.000 2.114 65 Y HA -0.221 4.345 4.550 0.027 0.000 0.284 65 Y C 2.572 178.399 175.900 -0.121 0.000 1.143 65 Y CA 1.236 59.240 58.100 -0.161 0.000 1.135 65 Y CB -1.079 37.277 38.460 -0.172 0.000 0.980 65 Y HN 0.161 nan 8.280 nan 0.000 0.499 66 M N -0.321 119.316 119.600 0.063 0.000 2.082 66 M HA -0.281 4.215 4.480 0.026 0.000 0.258 66 M C 2.077 178.464 176.300 0.146 0.000 1.069 66 M CA 2.015 57.334 55.300 0.031 0.000 1.102 66 M CB -0.887 31.697 32.600 -0.027 0.000 1.336 66 M HN 0.335 nan 8.290 nan 0.000 0.404 67 H N 0.091 119.240 119.070 0.133 0.000 2.267 67 H HA -0.115 4.457 4.556 0.025 0.000 0.297 67 H C 2.225 177.607 175.328 0.091 0.000 1.080 67 H CA 2.105 58.232 56.048 0.132 0.000 1.278 67 H CB -0.400 29.405 29.762 0.072 0.000 1.365 67 H HN 0.452 nan 8.280 nan 0.000 0.489 68 R N -0.370 120.206 120.500 0.125 0.000 2.120 68 R HA -0.127 4.229 4.340 0.026 0.000 0.234 68 R C 2.326 178.630 176.300 0.007 0.000 1.123 68 R CA 1.110 57.200 56.100 -0.017 0.000 0.975 68 R CB -0.451 29.483 30.300 -0.610 0.000 0.866 68 R HN 0.200 nan 8.270 nan 0.000 0.446 69 F N 0.070 119.891 119.950 -0.214 0.000 2.161 69 F HA -0.233 4.310 4.527 0.026 0.000 0.300 69 F C 1.180 176.754 175.800 -0.376 0.000 1.089 69 F CA 1.453 59.241 58.000 -0.355 0.000 1.282 69 F CB 0.009 38.684 39.000 -0.543 0.000 1.010 69 F HN -0.030 nan 8.300 nan 0.000 0.485 70 Y N -0.950 119.342 120.300 -0.014 0.000 2.461 70 Y HA 0.063 4.628 4.550 0.025 0.000 0.277 70 Y C 1.614 177.453 175.900 -0.100 0.000 1.182 70 Y CA 0.004 58.012 58.100 -0.154 0.000 1.276 70 Y CB -0.292 38.019 38.460 -0.249 0.000 1.087 70 Y HN 0.049 nan 8.280 nan 0.000 0.519 71 M N -0.800 118.819 119.600 0.032 0.000 2.561 71 M HA 0.069 4.565 4.480 0.026 0.000 0.238 71 M C 1.024 177.318 176.300 -0.010 0.000 1.131 71 M CA 0.723 55.979 55.300 -0.074 0.000 1.046 71 M CB -0.038 32.393 32.600 -0.280 0.000 1.532 71 M HN 0.240 nan 8.290 nan 0.000 0.497 72 I N -1.749 118.789 120.570 -0.053 0.000 4.197 72 I HA 0.114 4.300 4.170 0.026 0.000 0.307 72 I C 0.601 176.621 176.117 -0.162 0.000 1.236 72 I CA 0.475 61.721 61.300 -0.088 0.000 1.321 72 I CB -0.175 37.753 38.000 -0.120 0.000 1.309 72 I HN 0.109 nan 8.210 nan 0.000 0.450 73 Q N 1.030 120.621 119.800 -0.348 0.000 2.241 73 Q HA 0.413 4.769 4.340 0.026 0.000 0.262 73 Q C -0.219 175.806 176.000 0.041 0.000 1.014 73 Q CA -0.208 55.445 55.803 -0.249 0.000 0.885 73 Q CB 2.730 31.019 28.738 -0.748 0.000 1.311 73 Q HN 0.066 nan 8.270 nan 0.000 0.461 74 S N -0.166 115.631 115.700 0.163 0.000 2.525 74 S HA 0.359 4.845 4.470 0.026 0.000 0.290 74 S C 0.428 175.180 174.600 0.254 0.000 1.152 74 S CA -0.486 57.836 58.200 0.203 0.000 1.072 74 S CB 0.318 63.560 63.200 0.069 0.000 1.027 74 S HN 0.459 nan 8.310 nan 0.000 0.500 75 F N 2.398 122.517 119.950 0.282 0.000 2.307 75 F HA -0.057 4.485 4.527 0.025 0.000 0.301 75 F C 2.804 178.616 175.800 0.019 0.000 1.076 75 F CA 1.757 59.828 58.000 0.119 0.000 1.383 75 F CB -0.694 38.281 39.000 -0.043 0.000 1.055 75 F HN 0.799 nan 8.300 nan 0.000 0.526 76 T N -2.587 112.042 114.554 0.123 0.000 3.085 76 T HA -0.086 4.280 4.350 0.026 0.000 0.263 76 T C 1.822 176.413 174.700 -0.180 0.000 1.127 76 T CA 1.006 63.084 62.100 -0.037 0.000 1.103 76 T CB -0.085 68.733 68.868 -0.083 0.000 0.921 76 T HN 0.230 nan 8.240 nan 0.000 0.510 77 R N -0.137 120.218 120.500 -0.243 0.000 2.225 77 R HA 0.392 4.747 4.340 0.026 0.000 0.194 77 R C -0.638 175.338 176.300 -0.540 0.000 0.949 77 R CA 0.055 55.881 56.100 -0.456 0.000 1.088 77 R CB 0.255 30.172 30.300 -0.638 0.000 1.106 77 R HN 0.359 nan 8.270 nan 0.000 0.566 78 F N 2.541 122.534 119.950 0.071 0.000 2.359 78 F HA 0.517 5.060 4.527 0.026 0.000 0.369 78 F C -2.191 173.750 175.800 0.234 0.000 1.084 78 F CA -3.061 55.027 58.000 0.146 0.000 1.096 78 F CB 1.665 40.795 39.000 0.216 0.000 1.335 78 F HN -0.106 nan 8.300 nan 0.000 0.457 79 P HA 0.105 nan 4.420 nan 0.000 0.271 79 P C 1.075 178.522 177.300 0.246 0.000 1.220 79 P CA 0.243 63.456 63.100 0.188 0.000 0.768 79 P CB 1.136 32.874 31.700 0.064 0.000 0.848 80 G N 3.341 112.295 108.800 0.256 0.000 2.469 80 G HA2 -0.301 3.675 3.960 0.026 0.000 0.219 80 G HA3 -0.301 3.675 3.960 0.026 0.000 0.219 80 G C 1.197 176.154 174.900 0.095 0.000 1.150 80 G CA 0.636 45.881 45.100 0.243 0.000 0.763 80 G HN 0.437 nan 8.290 nan 0.000 0.561 81 N N 0.422 119.138 118.700 0.027 0.000 2.519 81 N HA -0.003 4.753 4.740 0.026 0.000 0.186 81 N C 2.063 177.577 175.510 0.006 0.000 1.062 81 N CA 0.908 53.954 53.050 -0.008 0.000 0.910 81 N CB 0.105 38.568 38.487 -0.039 0.000 0.958 81 N HN 0.259 nan 8.380 nan 0.000 0.445 82 S N -1.054 114.666 115.700 0.033 0.000 2.499 82 S HA 0.157 4.642 4.470 0.026 0.000 0.225 82 S C 1.887 176.472 174.600 -0.026 0.000 1.050 82 S CA -0.197 58.015 58.200 0.021 0.000 0.928 82 S CB 0.490 63.726 63.200 0.061 0.000 0.803 82 S HN 0.019 nan 8.310 nan 0.000 0.506 83 V N 2.056 121.951 119.914 -0.032 0.000 2.591 83 V HA 0.013 4.149 4.120 0.026 0.000 0.249 83 V C 2.524 178.519 176.094 -0.165 0.000 1.053 83 V CA 1.487 63.664 62.300 -0.206 0.000 1.068 83 V CB -0.833 30.806 31.823 -0.307 0.000 0.689 83 V HN 0.484 nan 8.190 nan 0.000 0.462 84 A N 0.725 123.509 122.820 -0.061 0.000 1.873 84 A HA -0.050 4.286 4.320 0.026 0.000 0.215 84 A C 0.462 178.015 177.584 -0.052 0.000 1.186 84 A CA 1.711 53.716 52.037 -0.053 0.000 0.616 84 A CB -1.729 17.255 19.000 -0.027 0.000 0.823 84 A HN 0.522 nan 8.150 nan 0.000 0.442 85 P HA -0.080 nan 4.420 nan 0.000 0.216 85 P C 1.740 179.039 177.300 -0.003 0.000 1.153 85 P CA 1.926 65.008 63.100 -0.029 0.000 0.848 85 P CB -0.135 31.542 31.700 -0.039 0.000 0.787 86 A N 0.064 122.865 122.820 -0.032 0.000 1.933 86 A HA -0.120 4.215 4.320 0.026 0.000 0.218 86 A C 2.309 179.904 177.584 0.018 0.000 1.175 86 A CA 2.101 54.143 52.037 0.009 0.000 0.628 86 A CB -1.590 17.364 19.000 -0.077 0.000 0.814 86 A HN 0.196 nan 8.150 nan 0.000 0.444 87 A N -0.792 121.992 122.820 -0.061 0.000 1.930 87 A HA 0.040 4.376 4.320 0.026 0.000 0.217 87 A C 2.098 179.713 177.584 0.052 0.000 1.175 87 A CA 1.610 53.636 52.037 -0.019 0.000 0.627 87 A CB -0.471 18.488 19.000 -0.068 0.000 0.815 87 A HN 0.614 nan 8.150 nan 0.000 0.443 88 L N -1.807 119.432 121.223 0.025 0.000 2.109 88 L HA 0.032 4.388 4.340 0.026 0.000 0.207 88 L C 2.095 179.019 176.870 0.091 0.000 1.086 88 L CA 1.604 56.457 54.840 0.022 0.000 0.760 88 L CB -0.706 41.351 42.059 -0.004 0.000 0.910 88 L HN 0.391 nan 8.230 nan 0.000 0.437 89 F N -0.327 119.596 119.950 -0.046 0.000 2.091 89 F HA -0.270 4.272 4.527 0.025 0.000 0.299 89 F C 2.123 177.918 175.800 -0.010 0.000 1.103 89 F CA 1.966 59.945 58.000 -0.035 0.000 1.228 89 F CB -0.672 38.303 39.000 -0.041 0.000 0.984 89 F HN 0.190 nan 8.300 nan 0.000 0.477 90 L N 0.598 121.766 121.223 -0.092 0.000 1.988 90 L HA 0.019 4.374 4.340 0.026 0.000 0.207 90 L C 2.613 179.472 176.870 -0.019 0.000 1.071 90 L CA 2.188 56.934 54.840 -0.156 0.000 0.744 90 L CB -1.568 40.459 42.059 -0.052 0.000 0.893 90 L HN 0.146 nan 8.230 nan 0.000 0.433 91 A N -0.408 122.471 122.820 0.098 0.000 1.927 91 A HA -0.256 4.080 4.320 0.026 0.000 0.220 91 A C 2.447 180.011 177.584 -0.033 0.000 1.185 91 A CA 2.340 54.389 52.037 0.020 0.000 0.639 91 A CB -1.323 17.584 19.000 -0.156 0.000 0.820 91 A HN 0.604 nan 8.150 nan 0.000 0.451 92 A N -0.172 122.621 122.820 -0.046 0.000 1.883 92 A HA -0.202 4.133 4.320 0.026 0.000 0.217 92 A C 2.123 179.672 177.584 -0.059 0.000 1.186 92 A CA 1.887 53.898 52.037 -0.043 0.000 0.624 92 A CB -0.463 18.528 19.000 -0.014 0.000 0.822 92 A HN 0.601 nan 8.150 nan 0.000 0.444 93 K N -0.441 119.886 120.400 -0.122 0.000 1.985 93 K HA -0.082 4.253 4.320 0.026 0.000 0.210 93 K C 1.805 178.372 176.600 -0.054 0.000 1.047 93 K CA 1.500 57.717 56.287 -0.117 0.000 0.932 93 K CB -0.709 31.666 32.500 -0.209 0.000 0.716 93 K HN 0.275 nan 8.250 nan 0.000 0.439 94 V N 2.260 122.156 119.914 -0.030 0.000 2.660 94 V HA -0.184 3.952 4.120 0.026 0.000 0.257 94 V C 1.674 177.781 176.094 0.021 0.000 1.088 94 V CA 1.679 63.991 62.300 0.021 0.000 1.106 94 V CB -0.448 31.434 31.823 0.099 0.000 0.686 94 V HN 0.312 nan 8.190 nan 0.000 0.481 95 E N -0.813 119.388 120.200 0.002 0.000 2.498 95 E HA 0.249 4.615 4.350 0.026 0.000 0.203 95 E C 1.660 178.259 176.600 -0.001 0.000 1.013 95 E CA 0.733 57.134 56.400 0.002 0.000 0.927 95 E CB 0.794 30.485 29.700 -0.015 0.000 1.012 95 E HN 0.601 nan 8.360 nan 0.000 0.482 96 G N 2.052 110.850 108.800 -0.004 0.000 2.157 96 G HA2 -0.286 3.690 3.960 0.026 0.000 0.248 96 G HA3 -0.286 3.690 3.960 0.026 0.000 0.248 96 G C 0.362 175.262 174.900 0.000 0.000 0.979 96 G CA -0.033 45.067 45.100 -0.000 0.000 0.650 96 G HN 0.280 nan 8.290 nan 0.000 0.529 97 Q N 0.312 120.109 119.800 -0.005 0.000 2.647 97 Q HA 0.246 4.602 4.340 0.026 0.000 0.400 97 Q C -2.728 173.277 176.000 0.009 0.000 0.959 97 Q CA -1.679 54.126 55.803 0.003 0.000 1.079 97 Q CB 1.485 30.220 28.738 -0.005 0.000 1.351 97 Q HN 0.314 nan 8.270 nan 0.000 0.411 98 P HA 0.014 nan 4.420 nan 0.000 0.268 98 P C -0.471 176.877 177.300 0.079 0.000 1.204 98 P CA 0.124 63.238 63.100 0.023 0.000 0.768 98 P CB 0.705 32.417 31.700 0.020 0.000 0.842 99 K N 2.516 122.994 120.400 0.131 0.000 2.259 99 K HA 0.398 4.734 4.320 0.026 0.000 0.249 99 K C 0.038 176.811 176.600 0.289 0.000 0.942 99 K CA -0.886 55.506 56.287 0.175 0.000 0.816 99 K CB 1.834 34.367 32.500 0.055 0.000 1.155 99 K HN 0.308 nan 8.250 nan 0.000 0.428 100 K N 1.666 122.226 120.400 0.267 0.000 2.298 100 K HA 0.077 4.412 4.320 0.026 0.000 0.280 100 K C 1.334 177.998 176.600 0.106 0.000 1.032 100 K CA -0.327 56.095 56.287 0.225 0.000 0.958 100 K CB 0.752 33.355 32.500 0.172 0.000 0.978 100 K HN 0.316 nan 8.250 nan 0.000 0.472 101 L N 3.733 124.940 121.223 -0.027 0.000 2.051 101 L HA -0.254 4.102 4.340 0.026 0.000 0.214 101 L C 1.739 178.502 176.870 -0.178 0.000 1.076 101 L CA 1.985 56.591 54.840 -0.390 0.000 0.758 101 L CB -0.235 41.620 42.059 -0.341 0.000 0.890 101 L HN 0.697 nan 8.230 nan 0.000 0.433 102 E N -1.860 118.338 120.200 -0.003 0.000 2.152 102 E HA -0.252 4.114 4.350 0.026 0.000 0.192 102 E C 1.998 178.675 176.600 0.129 0.000 0.983 102 E CA 1.121 57.575 56.400 0.090 0.000 0.818 102 E CB -0.285 29.493 29.700 0.130 0.000 0.758 102 E HN 0.739 nan 8.360 nan 0.000 0.467 103 H N 0.224 119.294 119.070 0.001 0.000 2.357 103 H HA -0.079 4.492 4.556 0.025 0.000 0.301 103 H C 2.103 177.432 175.328 0.002 0.000 1.082 103 H CA 0.911 56.967 56.048 0.013 0.000 1.342 103 H CB 0.412 30.190 29.762 0.026 0.000 1.389 103 H HN -0.042 nan 8.280 nan 0.000 0.511 104 V N 1.353 121.264 119.914 -0.004 0.000 2.379 104 V HA -0.236 3.899 4.120 0.026 0.000 0.245 104 V C 2.532 178.594 176.094 -0.053 0.000 1.044 104 V CA 1.065 63.308 62.300 -0.096 0.000 1.036 104 V CB -0.312 31.421 31.823 -0.148 0.000 0.664 104 V HN 0.451 nan 8.190 nan 0.000 0.453 105 I N 0.198 120.731 120.570 -0.061 0.000 2.151 105 I HA -0.299 3.887 4.170 0.026 0.000 0.243 105 I C 2.429 178.595 176.117 0.083 0.000 1.080 105 I CA 1.881 63.170 61.300 -0.019 0.000 1.339 105 I CB -1.132 36.833 38.000 -0.059 0.000 1.039 105 I HN 0.335 nan 8.210 nan 0.000 0.409 106 K N 0.654 121.125 120.400 0.118 0.000 1.987 106 K HA -0.183 4.153 4.320 0.026 0.000 0.216 106 K C 2.133 178.827 176.600 0.157 0.000 1.051 106 K CA 1.887 58.261 56.287 0.145 0.000 0.942 106 K CB -0.323 32.268 32.500 0.151 0.000 0.722 106 K HN 0.077 nan 8.250 nan 0.000 0.444 107 V N 0.956 120.939 119.914 0.115 0.000 2.332 107 V HA -0.309 3.827 4.120 0.026 0.000 0.248 107 V C 2.259 178.387 176.094 0.058 0.000 1.055 107 V CA 2.077 64.421 62.300 0.074 0.000 1.038 107 V CB -0.840 30.991 31.823 0.012 0.000 0.651 107 V HN 0.492 nan 8.190 nan 0.000 0.450 108 A N -0.463 122.385 122.820 0.048 0.000 1.883 108 A HA -0.340 3.996 4.320 0.026 0.000 0.217 108 A C 2.097 179.728 177.584 0.078 0.000 1.186 108 A CA 2.517 54.575 52.037 0.035 0.000 0.624 108 A CB -0.911 18.103 19.000 0.022 0.000 0.822 108 A HN 0.765 nan 8.150 nan 0.000 0.444 109 H N -0.812 118.296 119.070 0.064 0.000 2.290 109 H HA -0.126 4.446 4.556 0.026 0.000 0.298 109 H C 2.280 177.683 175.328 0.125 0.000 1.087 109 H CA 2.551 58.683 56.048 0.139 0.000 1.291 109 H CB -0.366 29.470 29.762 0.123 0.000 1.369 109 H HN 0.386 nan 8.280 nan 0.000 0.492 110 T N -1.251 113.375 114.554 0.120 0.000 2.951 110 T HA -0.117 4.248 4.350 0.026 0.000 0.268 110 T C 2.215 176.895 174.700 -0.033 0.000 1.073 110 T CA 1.253 63.381 62.100 0.047 0.000 1.134 110 T CB -0.857 68.070 68.868 0.098 0.000 0.884 110 T HN 0.547 nan 8.240 nan 0.000 0.479 111 C N 0.442 119.718 119.300 -0.040 0.000 2.457 111 C HA 0.235 4.711 4.460 0.026 0.000 0.278 111 C C 2.402 177.301 174.990 -0.152 0.000 1.309 111 C CA 0.363 59.338 59.018 -0.072 0.000 1.735 111 C CB -0.984 26.724 27.740 -0.052 0.000 1.992 111 C HN 0.550 nan 8.230 nan 0.000 0.493 112 L N -1.001 120.072 121.223 -0.249 0.000 2.529 112 L HA 0.120 4.476 4.340 0.026 0.000 0.223 112 L C 0.571 176.941 176.870 -0.833 0.000 1.113 112 L CA 1.000 55.538 54.840 -0.503 0.000 0.861 112 L CB -0.225 41.499 42.059 -0.559 0.000 1.012 112 L HN 0.477 nan 8.230 nan 0.000 0.461 113 H N -1.962 116.967 119.070 -0.234 0.000 2.946 113 H HA 0.186 4.758 4.556 0.026 0.000 0.217 113 H C -2.023 173.189 175.328 -0.193 0.000 1.393 113 H CA -1.184 54.712 56.048 -0.253 0.000 1.306 113 H CB 0.443 29.942 29.762 -0.439 0.000 2.062 113 H HN -0.070 nan 8.280 nan 0.000 0.520 114 P HA -0.186 nan 4.420 nan 0.000 0.220 114 P C 1.632 178.942 177.300 0.017 0.000 1.144 114 P CA 1.396 64.487 63.100 -0.014 0.000 0.800 114 P CB 0.572 32.260 31.700 -0.020 0.000 0.772 115 Q N -0.150 119.664 119.800 0.024 0.000 2.063 115 Q HA 0.022 4.377 4.340 0.026 0.000 0.194 115 Q C 0.689 176.725 176.000 0.060 0.000 0.974 115 Q CA 0.716 56.541 55.803 0.036 0.000 0.827 115 Q CB -0.974 27.781 28.738 0.029 0.000 0.902 115 Q HN 0.407 nan 8.270 nan 0.000 0.462 116 E N 1.879 122.119 120.200 0.068 0.000 2.604 116 E HA -0.004 4.362 4.350 0.026 0.000 0.267 116 E C -0.429 176.304 176.600 0.222 0.000 0.970 116 E CA 0.170 56.634 56.400 0.106 0.000 0.956 116 E CB 0.319 30.053 29.700 0.056 0.000 0.939 116 E HN 0.048 nan 8.360 nan 0.000 0.465 117 S N 1.622 117.414 115.700 0.154 0.000 2.610 117 S HA 0.194 4.679 4.470 0.026 0.000 0.273 117 S C -0.120 174.509 174.600 0.050 0.000 1.274 117 S CA -0.789 57.473 58.200 0.104 0.000 1.023 117 S CB 0.687 63.908 63.200 0.035 0.000 0.962 117 S HN 0.328 nan 8.310 nan 0.000 0.523 118 L N 3.951 125.140 121.223 -0.058 0.000 2.416 118 L HA 0.361 4.716 4.340 0.026 0.000 0.272 118 L C -2.212 174.555 176.870 -0.172 0.000 1.161 118 L CA -1.144 53.543 54.840 -0.255 0.000 0.845 118 L CB -0.292 41.654 42.059 -0.189 0.000 1.119 118 L HN 0.388 nan 8.230 nan 0.000 0.464 119 P HA 0.090 nan 4.420 nan 0.000 0.272 119 P C -1.352 175.856 177.300 -0.154 0.000 1.230 119 P CA -0.375 62.664 63.100 -0.101 0.000 0.788 119 P CB 0.314 32.003 31.700 -0.019 0.000 0.949 120 D N 0.309 120.632 120.400 -0.129 0.000 2.434 120 D HA -0.039 4.617 4.640 0.026 0.000 0.252 120 D C 1.068 177.182 176.300 -0.310 0.000 1.185 120 D CA 0.381 54.278 54.000 -0.173 0.000 0.886 120 D CB 0.298 41.035 40.800 -0.105 0.000 1.148 120 D HN 0.362 nan 8.370 nan 0.000 0.483 121 T N 1.623 115.884 114.554 -0.489 0.000 3.026 121 T HA -0.198 4.168 4.350 0.026 0.000 0.271 121 T C 1.369 175.801 174.700 -0.448 0.000 1.149 121 T CA 1.028 62.602 62.100 -0.878 0.000 1.088 121 T CB -0.122 68.380 68.868 -0.610 0.000 0.857 121 T HN 0.467 nan 8.240 nan 0.000 0.551 122 R N 1.101 121.472 120.500 -0.214 0.000 2.365 122 R HA 0.252 4.607 4.340 0.026 0.000 0.223 122 R C 0.900 177.191 176.300 -0.015 0.000 0.899 122 R CA 0.167 56.221 56.100 -0.078 0.000 1.059 122 R CB 0.470 30.730 30.300 -0.068 0.000 1.086 122 R HN 0.526 nan 8.270 nan 0.000 0.522 123 S N 0.592 116.287 115.700 -0.008 0.000 2.600 123 S HA 0.104 4.590 4.470 0.026 0.000 0.265 123 S C 0.908 175.549 174.600 0.069 0.000 1.325 123 S CA -0.706 57.510 58.200 0.027 0.000 1.002 123 S CB 1.276 64.487 63.200 0.018 0.000 0.921 123 S HN -0.011 nan 8.310 nan 0.000 0.554 124 E N 0.973 121.198 120.200 0.042 0.000 2.150 124 E HA -0.057 4.309 4.350 0.026 0.000 0.193 124 E C 2.290 178.914 176.600 0.040 0.000 0.985 124 E CA 1.247 57.669 56.400 0.038 0.000 0.814 124 E CB -0.859 28.852 29.700 0.019 0.000 0.752 124 E HN 0.784 nan 8.360 nan 0.000 0.466 125 A N 0.689 123.535 122.820 0.044 0.000 1.858 125 A HA -0.224 4.112 4.320 0.026 0.000 0.216 125 A C 2.173 179.788 177.584 0.051 0.000 1.190 125 A CA 1.644 53.702 52.037 0.036 0.000 0.617 125 A CB -0.929 18.089 19.000 0.030 0.000 0.827 125 A HN 0.394 nan 8.150 nan 0.000 0.443 126 Y N 0.282 120.556 120.300 -0.043 0.000 2.220 126 Y HA -0.064 4.502 4.550 0.025 0.000 0.291 126 Y C 1.942 177.818 175.900 -0.040 0.000 1.129 126 Y CA 1.485 59.555 58.100 -0.051 0.000 1.161 126 Y CB -0.182 38.239 38.460 -0.064 0.000 0.997 126 Y HN 0.176 nan 8.280 nan 0.000 0.522 127 L N 0.413 121.713 121.223 0.129 0.000 2.127 127 L HA -0.253 4.102 4.340 0.026 0.000 0.211 127 L C 2.437 179.257 176.870 -0.083 0.000 1.089 127 L CA 1.831 56.687 54.840 0.027 0.000 0.757 127 L CB -0.618 41.490 42.059 0.083 0.000 0.899 127 L HN 0.363 nan 8.230 nan 0.000 0.434 128 Q N 0.830 120.588 119.800 -0.069 0.000 1.965 128 Q HA -0.246 4.110 4.340 0.026 0.000 0.200 128 Q C 2.213 178.137 176.000 -0.126 0.000 0.981 128 Q CA 2.114 57.873 55.803 -0.073 0.000 0.834 128 Q CB -0.302 28.412 28.738 -0.041 0.000 0.900 128 Q HN 0.593 nan 8.270 nan 0.000 0.426 129 Q N -0.708 118.993 119.800 -0.166 0.000 2.248 129 Q HA -0.143 4.212 4.340 0.026 0.000 0.208 129 Q C 1.873 177.725 176.000 -0.247 0.000 0.984 129 Q CA 1.742 57.437 55.803 -0.179 0.000 0.875 129 Q CB -0.424 28.218 28.738 -0.161 0.000 0.910 129 Q HN 0.289 nan 8.270 nan 0.000 0.433 130 V N 1.222 120.915 119.914 -0.368 0.000 2.307 130 V HA -0.244 3.892 4.120 0.026 0.000 0.245 130 V C 2.544 178.532 176.094 -0.177 0.000 1.045 130 V CA 1.863 63.969 62.300 -0.323 0.000 1.024 130 V CB -0.579 31.022 31.823 -0.370 0.000 0.651 130 V HN 0.359 nan 8.190 nan 0.000 0.449 131 Q N 0.062 119.785 119.800 -0.129 0.000 2.029 131 Q HA -0.259 4.097 4.340 0.026 0.000 0.209 131 Q C 2.082 178.048 176.000 -0.056 0.000 0.999 131 Q CA 2.232 57.993 55.803 -0.068 0.000 0.857 131 Q CB -0.849 27.860 28.738 -0.048 0.000 0.926 131 Q HN 0.636 nan 8.270 nan 0.000 0.415 132 D N 0.411 120.773 120.400 -0.063 0.000 2.127 132 D HA -0.189 4.466 4.640 0.026 0.000 0.190 132 D C 2.089 178.364 176.300 -0.041 0.000 1.000 132 D CA 0.901 54.877 54.000 -0.039 0.000 0.839 132 D CB -0.556 40.220 40.800 -0.040 0.000 0.955 132 D HN 0.186 nan 8.370 nan 0.000 0.446 133 L N 0.567 121.743 121.223 -0.078 0.000 1.990 133 L HA -0.229 4.126 4.340 0.026 0.000 0.213 133 L C 2.455 179.302 176.870 -0.038 0.000 1.072 133 L CA 1.231 56.021 54.840 -0.083 0.000 0.755 133 L CB -0.246 41.716 42.059 -0.162 0.000 0.889 133 L HN -0.081 nan 8.230 nan 0.000 0.432 134 V N 0.311 120.204 119.914 -0.035 0.000 2.324 134 V HA -0.368 3.768 4.120 0.026 0.000 0.250 134 V C 2.367 178.478 176.094 0.029 0.000 1.060 134 V CA 2.326 64.644 62.300 0.030 0.000 1.042 134 V CB -0.428 31.408 31.823 0.022 0.000 0.650 134 V HN 0.419 nan 8.190 nan 0.000 0.450 135 I N -1.003 119.573 120.570 0.010 0.000 2.163 135 I HA -0.266 3.920 4.170 0.026 0.000 0.243 135 I C 2.377 178.498 176.117 0.005 0.000 1.085 135 I CA 1.268 62.578 61.300 0.017 0.000 1.347 135 I CB -0.392 37.622 38.000 0.024 0.000 1.044 135 I HN 0.282 nan 8.210 nan 0.000 0.408 136 L N 0.791 122.008 121.223 -0.009 0.000 2.042 136 L HA -0.247 4.109 4.340 0.026 0.000 0.210 136 L C 2.489 179.292 176.870 -0.113 0.000 1.076 136 L CA 1.839 56.643 54.840 -0.061 0.000 0.749 136 L CB -1.121 40.895 42.059 -0.072 0.000 0.893 136 L HN 0.319 nan 8.230 nan 0.000 0.432 137 E N -1.526 118.642 120.200 -0.053 0.000 2.118 137 E HA -0.232 4.134 4.350 0.026 0.000 0.195 137 E C 2.250 178.791 176.600 -0.098 0.000 0.992 137 E CA 1.383 57.750 56.400 -0.055 0.000 0.804 137 E CB 0.064 29.811 29.700 0.078 0.000 0.741 137 E HN 0.450 nan 8.360 nan 0.000 0.458 138 S N 0.019 115.689 115.700 -0.050 0.000 2.368 138 S HA -0.088 4.398 4.470 0.026 0.000 0.224 138 S C 1.976 176.522 174.600 -0.090 0.000 1.029 138 S CA 0.877 59.050 58.200 -0.045 0.000 0.988 138 S CB -0.168 63.040 63.200 0.013 0.000 0.838 138 S HN 0.301 nan 8.310 nan 0.000 0.462 139 I N 1.158 121.681 120.570 -0.079 0.000 2.315 139 I HA -0.142 4.043 4.170 0.026 0.000 0.248 139 I C 2.040 178.105 176.117 -0.087 0.000 1.117 139 I CA 1.019 62.272 61.300 -0.079 0.000 1.404 139 I CB -0.391 37.562 38.000 -0.077 0.000 1.071 139 I HN 0.313 nan 8.210 nan 0.000 0.419 140 I N 0.641 121.128 120.570 -0.138 0.000 2.208 140 I HA -0.306 3.880 4.170 0.026 0.000 0.245 140 I C 2.535 178.474 176.117 -0.296 0.000 1.097 140 I CA 1.510 62.719 61.300 -0.152 0.000 1.363 140 I CB -0.321 37.462 38.000 -0.362 0.000 1.051 140 I HN 0.232 nan 8.210 nan 0.000 0.413 141 L N 0.129 121.100 121.223 -0.420 0.000 2.017 141 L HA -0.262 4.094 4.340 0.026 0.000 0.208 141 L C 2.725 179.069 176.870 -0.878 0.000 1.073 141 L CA 1.694 56.067 54.840 -0.778 0.000 0.745 141 L CB -0.510 41.028 42.059 -0.868 0.000 0.894 141 L HN 0.318 nan 8.230 nan 0.000 0.432 142 Q N -1.208 118.284 119.800 -0.514 0.000 2.123 142 Q HA -0.147 4.209 4.340 0.026 0.000 0.199 142 Q C 2.122 178.043 176.000 -0.131 0.000 0.966 142 Q CA 1.807 57.469 55.803 -0.235 0.000 0.845 142 Q CB -0.213 28.494 28.738 -0.052 0.000 0.907 142 Q HN 0.448 nan 8.270 nan 0.000 0.439 143 T N 1.708 116.175 114.554 -0.145 0.000 2.708 143 T HA -0.091 4.275 4.350 0.026 0.000 0.266 143 T C 1.707 176.420 174.700 0.023 0.000 1.037 143 T CA 0.968 63.007 62.100 -0.102 0.000 1.146 143 T CB -0.184 68.538 68.868 -0.243 0.000 0.865 143 T HN 0.203 nan 8.240 nan 0.000 0.435 144 L N 0.699 121.862 121.223 -0.100 0.000 2.549 144 L HA 0.161 4.516 4.340 0.026 0.000 0.229 144 L C 1.783 178.713 176.870 0.099 0.000 1.158 144 L CA 0.346 55.141 54.840 -0.075 0.000 0.842 144 L CB -1.099 40.717 42.059 -0.405 0.000 0.952 144 L HN 0.463 nan 8.230 nan 0.000 0.452 145 G N 0.308 109.118 108.800 0.017 0.000 2.356 145 G HA2 -0.337 3.638 3.960 0.026 0.000 0.296 145 G HA3 -0.337 3.638 3.960 0.026 0.000 0.296 145 G C 0.310 175.344 174.900 0.223 0.000 1.022 145 G CA 0.190 45.374 45.100 0.141 0.000 0.961 145 G HN 0.409 nan 8.290 nan 0.000 0.510 146 F N -2.162 117.780 119.950 -0.014 0.000 3.069 146 F HA -0.202 4.341 4.527 0.026 0.000 0.285 146 F C 0.990 176.772 175.800 -0.030 0.000 0.827 146 F CA 1.647 59.621 58.000 -0.043 0.000 1.108 146 F CB -1.379 37.606 39.000 -0.026 0.000 1.252 146 F HN 0.629 nan 8.300 nan 0.000 0.483 147 E N 1.251 121.490 120.200 0.064 0.000 1.993 147 E HA 0.472 4.838 4.350 0.026 0.000 0.271 147 E C 0.409 176.979 176.600 -0.051 0.000 1.008 147 E CA -0.290 56.146 56.400 0.060 0.000 0.814 147 E CB 0.218 30.008 29.700 0.150 0.000 1.098 147 E HN 0.531 nan 8.360 nan 0.000 0.407 148 L N 2.878 124.101 121.223 -0.000 0.000 2.858 148 L HA 0.216 4.572 4.340 0.026 0.000 0.251 148 L C 0.239 177.206 176.870 0.161 0.000 1.149 148 L CA -0.230 54.638 54.840 0.046 0.000 0.955 148 L CB 0.875 42.935 42.059 0.002 0.000 1.289 148 L HN 0.306 nan 8.230 nan 0.000 0.542 149 T N 3.105 117.715 114.554 0.094 0.000 2.782 149 T HA 0.388 4.753 4.350 0.026 0.000 0.298 149 T C 0.263 174.991 174.700 0.047 0.000 0.944 149 T CA -0.042 62.103 62.100 0.075 0.000 1.001 149 T CB 0.831 69.739 68.868 0.066 0.000 0.932 149 T HN -0.103 nan 8.240 nan 0.000 0.524 150 I N 2.661 123.233 120.570 0.002 0.000 2.664 150 I HA 0.481 4.666 4.170 0.026 0.000 0.308 150 I C 0.274 176.299 176.117 -0.154 0.000 0.984 150 I CA -0.897 60.331 61.300 -0.121 0.000 1.213 150 I CB 1.590 39.425 38.000 -0.275 0.000 1.379 150 I HN 0.521 nan 8.210 nan 0.000 0.501 151 D N 2.455 122.743 120.400 -0.186 0.000 2.757 151 D HA 0.341 4.997 4.640 0.026 0.000 0.249 151 D C -0.802 175.422 176.300 -0.127 0.000 1.168 151 D CA -0.239 53.725 54.000 -0.059 0.000 0.870 151 D CB 1.032 41.886 40.800 0.091 0.000 1.411 151 D HN 0.314 nan 8.370 nan 0.000 0.525 152 H N 3.298 122.479 119.070 0.186 0.000 2.499 152 H HA 0.268 4.841 4.556 0.027 0.000 0.340 152 H C -1.656 173.850 175.328 0.297 0.000 1.148 152 H CA -1.842 54.340 56.048 0.224 0.000 1.215 152 H CB 1.711 31.595 29.762 0.203 0.000 1.529 152 H HN 0.252 nan 8.280 nan 0.000 0.510 153 P HA -0.181 nan 4.420 nan 0.000 0.217 153 P C 0.854 178.304 177.300 0.251 0.000 1.148 153 P CA 1.462 64.681 63.100 0.199 0.000 0.828 153 P CB 0.216 31.961 31.700 0.076 0.000 0.783 154 H N -1.105 118.092 119.070 0.212 0.000 2.390 154 H HA -0.112 4.459 4.556 0.024 0.000 0.298 154 H C 1.897 177.353 175.328 0.214 0.000 1.106 154 H CA 2.045 58.201 56.048 0.180 0.000 1.297 154 H CB -1.711 28.210 29.762 0.266 0.000 1.375 154 H HN 0.134 nan 8.280 nan 0.000 0.509 155 T N 0.080 114.865 114.554 0.386 0.000 2.635 155 T HA -0.217 4.149 4.350 0.026 0.000 0.267 155 T C 1.515 176.283 174.700 0.112 0.000 1.040 155 T CA 2.028 64.260 62.100 0.219 0.000 1.156 155 T CB -0.533 68.411 68.868 0.127 0.000 0.863 155 T HN 0.586 nan 8.240 nan 0.000 0.430 156 H N 0.318 119.450 119.070 0.104 0.000 2.521 156 H HA 0.123 4.695 4.556 0.025 0.000 0.286 156 H C 2.186 177.527 175.328 0.022 0.000 1.034 156 H CA 0.366 56.460 56.048 0.076 0.000 1.278 156 H CB -0.813 29.001 29.762 0.087 0.000 1.386 156 H HN 0.143 nan 8.280 nan 0.000 0.567 157 V N -0.042 119.899 119.914 0.046 0.000 2.261 157 V HA -0.267 3.868 4.120 0.026 0.000 0.246 157 V C 2.365 178.400 176.094 -0.098 0.000 1.047 157 V CA 1.588 63.783 62.300 -0.176 0.000 1.015 157 V CB -0.671 30.766 31.823 -0.644 0.000 0.642 157 V HN 0.287 nan 8.190 nan 0.000 0.446 158 V N 0.400 120.329 119.914 0.024 0.000 2.236 158 V HA -0.446 3.690 4.120 0.026 0.000 0.255 158 V C 2.433 178.559 176.094 0.054 0.000 1.068 158 V CA 2.802 65.164 62.300 0.104 0.000 1.044 158 V CB -1.061 30.845 31.823 0.139 0.000 0.653 158 V HN 0.610 nan 8.190 nan 0.000 0.448 159 K N -0.502 119.932 120.400 0.058 0.000 2.020 159 K HA -0.220 4.115 4.320 0.026 0.000 0.212 159 K C 2.112 178.758 176.600 0.076 0.000 1.050 159 K CA 1.946 58.275 56.287 0.069 0.000 0.929 159 K CB -0.762 31.787 32.500 0.082 0.000 0.714 159 K HN 0.504 nan 8.250 nan 0.000 0.443 160 C N 1.103 120.452 119.300 0.082 0.000 2.422 160 C HA -0.042 4.433 4.460 0.026 0.000 0.286 160 C C 2.811 177.765 174.990 -0.059 0.000 1.412 160 C CA 1.298 60.364 59.018 0.079 0.000 1.786 160 C CB -1.310 26.493 27.740 0.105 0.000 1.835 160 C HN 0.642 nan 8.230 nan 0.000 0.533 161 T N -2.442 112.070 114.554 -0.070 0.000 3.037 161 T HA 0.005 4.371 4.350 0.026 0.000 0.251 161 T C 1.484 176.145 174.700 -0.065 0.000 1.079 161 T CA 0.417 62.444 62.100 -0.123 0.000 1.067 161 T CB -0.266 68.531 68.868 -0.119 0.000 0.948 161 T HN 0.566 nan 8.240 nan 0.000 0.496 162 Q N 0.893 120.686 119.800 -0.012 0.000 2.119 162 Q HA 0.201 4.557 4.340 0.026 0.000 0.201 162 Q C 1.841 177.845 176.000 0.007 0.000 0.972 162 Q CA 0.941 56.751 55.803 0.010 0.000 0.847 162 Q CB -0.352 28.407 28.738 0.034 0.000 0.903 162 Q HN 0.494 nan 8.270 nan 0.000 0.433 163 L N 0.359 121.584 121.223 0.004 0.000 2.650 163 L HA 0.009 4.364 4.340 0.026 0.000 0.235 163 L C 0.634 177.483 176.870 -0.034 0.000 1.149 163 L CA 0.290 55.128 54.840 -0.003 0.000 0.887 163 L CB 0.203 42.279 42.059 0.027 0.000 1.021 163 L HN 0.071 nan 8.230 nan 0.000 0.441 164 V N -2.082 117.798 119.914 -0.057 0.000 3.261 164 V HA 0.170 4.306 4.120 0.026 0.000 0.330 164 V C 0.866 176.989 176.094 0.049 0.000 1.461 164 V CA -0.418 61.864 62.300 -0.030 0.000 1.127 164 V CB 0.327 32.057 31.823 -0.156 0.000 1.044 164 V HN 0.307 nan 8.190 nan 0.000 0.499 165 R N 0.956 121.475 120.500 0.031 0.000 3.826 165 R HA -0.225 4.130 4.340 0.026 0.000 0.295 165 R C 0.838 177.182 176.300 0.074 0.000 1.200 165 R CA 0.854 56.992 56.100 0.063 0.000 0.818 165 R CB -1.905 28.455 30.300 0.099 0.000 1.216 165 R HN 0.842 nan 8.270 nan 0.000 0.513 166 A N 0.594 123.379 122.820 -0.059 0.000 2.586 166 A HA 0.253 4.588 4.320 0.026 0.000 0.231 166 A C 0.892 178.386 177.584 -0.150 0.000 1.055 166 A CA 0.585 52.446 52.037 -0.292 0.000 0.756 166 A CB 0.109 18.800 19.000 -0.515 0.000 0.988 166 A HN 0.583 nan 8.150 nan 0.000 0.509 167 S N 1.841 117.435 115.700 -0.177 0.000 2.608 167 S HA 0.209 4.695 4.470 0.026 0.000 0.261 167 S C 1.097 175.658 174.600 -0.065 0.000 1.314 167 S CA 0.089 58.285 58.200 -0.006 0.000 0.992 167 S CB 0.734 64.019 63.200 0.142 0.000 0.935 167 S HN 0.708 nan 8.310 nan 0.000 0.564 168 K N 0.591 120.988 120.400 -0.006 0.000 2.015 168 K HA -0.260 4.075 4.320 0.026 0.000 0.220 168 K C 1.787 178.377 176.600 -0.017 0.000 1.055 168 K CA 2.312 58.597 56.287 -0.003 0.000 0.951 168 K CB -0.674 31.834 32.500 0.014 0.000 0.725 168 K HN 0.797 nan 8.250 nan 0.000 0.449 169 D N 0.716 121.111 120.400 -0.007 0.000 2.269 169 D HA -0.241 4.415 4.640 0.026 0.000 0.191 169 D C 1.880 178.148 176.300 -0.054 0.000 1.007 169 D CA 1.667 55.663 54.000 -0.006 0.000 0.855 169 D CB -0.328 40.487 40.800 0.025 0.000 0.979 169 D HN 0.113 nan 8.370 nan 0.000 0.452 170 L N -0.011 121.108 121.223 -0.174 0.000 2.079 170 L HA -0.101 4.255 4.340 0.026 0.000 0.210 170 L C 2.269 179.021 176.870 -0.197 0.000 1.081 170 L CA 2.169 56.834 54.840 -0.292 0.000 0.752 170 L CB -0.708 40.891 42.059 -0.767 0.000 0.896 170 L HN 0.155 nan 8.230 nan 0.000 0.433 171 A N -1.057 121.682 122.820 -0.136 0.000 1.851 171 A HA -0.303 4.033 4.320 0.026 0.000 0.216 171 A C 2.198 179.902 177.584 0.199 0.000 1.195 171 A CA 2.003 54.051 52.037 0.018 0.000 0.622 171 A CB -0.749 18.295 19.000 0.073 0.000 0.831 171 A HN 0.596 nan 8.150 nan 0.000 0.444 172 Q N -1.085 118.803 119.800 0.147 0.000 2.077 172 Q HA -0.175 4.181 4.340 0.026 0.000 0.206 172 Q C 2.280 178.395 176.000 0.191 0.000 0.989 172 Q CA 2.198 58.106 55.803 0.176 0.000 0.853 172 Q CB -0.494 28.288 28.738 0.073 0.000 0.907 172 Q HN 0.703 nan 8.270 nan 0.000 0.418 173 T N 0.348 114.951 114.554 0.081 0.000 2.665 173 T HA -0.178 4.188 4.350 0.026 0.000 0.268 173 T C 2.049 176.807 174.700 0.098 0.000 1.035 173 T CA 1.573 63.700 62.100 0.046 0.000 1.151 173 T CB -0.295 68.570 68.868 -0.005 0.000 0.862 173 T HN 0.249 nan 8.240 nan 0.000 0.438 174 S N 0.351 116.061 115.700 0.017 0.000 2.387 174 S HA -0.131 4.354 4.470 0.026 0.000 0.230 174 S C 1.767 176.306 174.600 -0.102 0.000 1.035 174 S CA 1.275 59.428 58.200 -0.077 0.000 1.014 174 S CB -0.545 62.531 63.200 -0.207 0.000 0.836 174 S HN 0.568 nan 8.310 nan 0.000 0.466 175 Y N 0.300 120.604 120.300 0.006 0.000 2.200 175 Y HA -0.068 4.500 4.550 0.029 0.000 0.290 175 Y C 2.117 178.044 175.900 0.046 0.000 1.137 175 Y CA 1.099 59.199 58.100 0.000 0.000 1.163 175 Y CB -0.568 37.945 38.460 0.088 0.000 0.988 175 Y HN 0.272 nan 8.280 nan 0.000 0.518 176 F N 0.248 120.263 119.950 0.108 0.000 2.065 176 F HA -0.357 4.187 4.527 0.028 0.000 0.298 176 F C 2.195 177.974 175.800 -0.034 0.000 1.112 176 F CA 1.671 59.686 58.000 0.025 0.000 1.212 176 F CB -0.329 38.660 39.000 -0.019 0.000 0.975 176 F HN -0.069 nan 8.300 nan 0.000 0.476 177 M N 0.730 120.417 119.600 0.146 0.000 2.082 177 M HA -0.228 4.267 4.480 0.026 0.000 0.258 177 M C 2.560 178.799 176.300 -0.101 0.000 1.069 177 M CA 1.828 57.123 55.300 -0.007 0.000 1.102 177 M CB -2.162 30.456 32.600 0.029 0.000 1.336 177 M HN 0.381 nan 8.290 nan 0.000 0.404 178 A N 0.143 122.881 122.820 -0.136 0.000 1.851 178 A HA -0.181 4.154 4.320 0.026 0.000 0.216 178 A C 2.365 179.927 177.584 -0.037 0.000 1.195 178 A CA 2.668 54.569 52.037 -0.226 0.000 0.622 178 A CB -1.345 17.197 19.000 -0.763 0.000 0.831 178 A HN 0.509 nan 8.150 nan 0.000 0.444 179 T N 0.579 115.181 114.554 0.079 0.000 2.720 179 T HA -0.139 4.226 4.350 0.026 0.000 0.268 179 T C 1.789 176.512 174.700 0.038 0.000 1.037 179 T CA 1.456 63.667 62.100 0.185 0.000 1.144 179 T CB -0.462 68.475 68.868 0.116 0.000 0.864 179 T HN 0.534 nan 8.240 nan 0.000 0.444 180 N N 1.192 119.765 118.700 -0.211 0.000 2.309 180 N HA -0.079 4.676 4.740 0.026 0.000 0.182 180 N C 2.227 177.674 175.510 -0.105 0.000 1.018 180 N CA 1.336 54.232 53.050 -0.256 0.000 0.876 180 N CB -0.231 37.951 38.487 -0.508 0.000 0.972 180 N HN 0.517 nan 8.380 nan 0.000 0.434 181 S N 1.004 116.653 115.700 -0.085 0.000 2.419 181 S HA -0.049 4.436 4.470 0.026 0.000 0.233 181 S C 2.065 176.635 174.600 -0.051 0.000 1.016 181 S CA 0.580 58.707 58.200 -0.121 0.000 0.974 181 S CB -0.424 62.759 63.200 -0.029 0.000 0.786 181 S HN 0.212 nan 8.310 nan 0.000 0.492 182 L N 0.132 121.406 121.223 0.085 0.000 2.068 182 L HA 0.042 4.397 4.340 0.026 0.000 0.204 182 L C 2.759 179.726 176.870 0.162 0.000 1.076 182 L CA 1.501 56.427 54.840 0.142 0.000 0.753 182 L CB -0.637 41.515 42.059 0.156 0.000 0.910 182 L HN 0.312 nan 8.230 nan 0.000 0.439 183 H N -0.355 118.723 119.070 0.015 0.000 2.387 183 H HA -0.110 4.462 4.556 0.027 0.000 0.299 183 H C 1.902 177.226 175.328 -0.007 0.000 1.090 183 H CA 1.576 57.619 56.048 -0.007 0.000 1.332 183 H CB 0.000 29.721 29.762 -0.070 0.000 1.386 183 H HN 0.204 nan 8.280 nan 0.000 0.516 184 L N -0.948 120.317 121.223 0.070 0.000 2.609 184 L HA 0.193 4.549 4.340 0.026 0.000 0.230 184 L C 0.861 177.679 176.870 -0.087 0.000 1.087 184 L CA 0.293 55.120 54.840 -0.023 0.000 0.874 184 L CB 0.460 42.468 42.059 -0.084 0.000 1.114 184 L HN 0.201 nan 8.230 nan 0.000 0.488 185 T N -3.918 110.544 114.554 -0.153 0.000 2.888 185 T HA 0.348 4.714 4.350 0.026 0.000 0.288 185 T C 0.518 175.112 174.700 -0.175 0.000 1.063 185 T CA -0.006 61.931 62.100 -0.271 0.000 1.010 185 T CB 1.807 70.158 68.868 -0.862 0.000 1.214 185 T HN 0.022 nan 8.240 nan 0.000 0.533 186 T N -0.440 114.057 114.554 -0.095 0.000 3.258 186 T HA 0.298 4.664 4.350 0.026 0.000 0.263 186 T C 0.686 175.462 174.700 0.127 0.000 0.983 186 T CA -0.575 61.457 62.100 -0.114 0.000 0.907 186 T CB -0.742 68.110 68.868 -0.028 0.000 1.096 186 T HN 0.412 nan 8.240 nan 0.000 0.556 187 F N 2.933 122.888 119.950 0.008 0.000 2.171 187 F HA -0.045 4.497 4.527 0.026 0.000 0.300 187 F C 2.760 178.620 175.800 0.100 0.000 1.090 187 F CA 0.697 58.798 58.000 0.168 0.000 1.293 187 F CB -1.120 38.022 39.000 0.237 0.000 1.013 187 F HN 0.493 nan 8.300 nan 0.000 0.486 188 S N -0.205 115.615 115.700 0.200 0.000 2.474 188 S HA -0.106 4.380 4.470 0.026 0.000 0.235 188 S C 1.762 176.358 174.600 -0.007 0.000 0.997 188 S CA 0.729 58.998 58.200 0.114 0.000 0.949 188 S CB -0.762 62.471 63.200 0.055 0.000 0.766 188 S HN 0.438 nan 8.310 nan 0.000 0.517 189 L N -0.201 121.010 121.223 -0.020 0.000 2.567 189 L HA 0.245 4.600 4.340 0.026 0.000 0.225 189 L C 2.360 179.288 176.870 0.096 0.000 1.119 189 L CA 0.346 55.199 54.840 0.023 0.000 0.871 189 L CB -0.138 41.935 42.059 0.023 0.000 1.036 189 L HN 0.405 nan 8.230 nan 0.000 0.459 190 Q N -1.760 118.044 119.800 0.007 0.000 2.459 190 Q HA 0.170 4.526 4.340 0.026 0.000 0.260 190 Q C -0.655 175.092 176.000 -0.422 0.000 0.828 190 Q CA 0.168 55.797 55.803 -0.290 0.000 0.987 190 Q CB 1.007 29.286 28.738 -0.766 0.000 1.216 190 Q HN 0.237 nan 8.270 nan 0.000 0.558 191 Y N 1.084 121.529 120.300 0.242 0.000 2.446 191 Y HA 0.313 4.879 4.550 0.026 0.000 0.345 191 Y C 0.353 176.377 175.900 0.206 0.000 0.984 191 Y CA -1.374 56.793 58.100 0.111 0.000 1.058 191 Y CB 1.289 39.703 38.460 -0.076 0.000 1.220 191 Y HN -0.096 nan 8.280 nan 0.000 0.455 192 T N -0.313 114.343 114.554 0.170 0.000 2.900 192 T HA 0.095 4.460 4.350 0.026 0.000 0.307 192 T C -1.984 172.762 174.700 0.077 0.000 1.065 192 T CA -1.359 60.796 62.100 0.092 0.000 1.105 192 T CB 0.970 69.773 68.868 -0.108 0.000 0.979 192 T HN 0.358 nan 8.240 nan 0.000 0.544 193 P HA -0.109 nan 4.420 nan 0.000 0.217 193 P C -1.458 175.681 177.300 -0.269 0.000 1.162 193 P CA 1.567 64.614 63.100 -0.089 0.000 0.901 193 P CB -1.212 30.396 31.700 -0.153 0.000 0.793 194 P HA -0.120 nan 4.420 nan 0.000 0.215 194 P C 1.668 178.924 177.300 -0.073 0.000 1.157 194 P CA 1.140 64.060 63.100 -0.300 0.000 0.868 194 P CB -0.542 31.087 31.700 -0.119 0.000 0.788 195 V N -0.140 119.739 119.914 -0.058 0.000 2.220 195 V HA -0.240 3.896 4.120 0.026 0.000 0.246 195 V C 2.528 178.583 176.094 -0.066 0.000 1.049 195 V CA 1.998 64.257 62.300 -0.068 0.000 1.003 195 V CB -1.467 30.313 31.823 -0.073 0.000 0.634 195 V HN -0.060 nan 8.190 nan 0.000 0.444 196 V N 0.305 120.210 119.914 -0.014 0.000 2.278 196 V HA -0.378 3.758 4.120 0.026 0.000 0.251 196 V C 2.735 178.855 176.094 0.043 0.000 1.062 196 V CA 2.386 64.713 62.300 0.045 0.000 1.038 196 V CB -1.291 30.630 31.823 0.164 0.000 0.646 196 V HN 0.609 nan 8.190 nan 0.000 0.447 197 A N -1.108 121.725 122.820 0.022 0.000 1.892 197 A HA -0.313 4.023 4.320 0.026 0.000 0.218 197 A C 2.354 180.002 177.584 0.107 0.000 1.188 197 A CA 2.477 54.534 52.037 0.034 0.000 0.631 197 A CB -1.195 17.842 19.000 0.062 0.000 0.822 197 A HN 0.634 nan 8.150 nan 0.000 0.447 198 C N -1.348 118.045 119.300 0.154 0.000 2.429 198 C HA -0.049 4.426 4.460 0.026 0.000 0.277 198 C C 2.711 177.867 174.990 0.275 0.000 1.262 198 C CA 0.898 60.111 59.018 0.324 0.000 1.733 198 C CB -1.354 26.442 27.740 0.094 0.000 2.010 198 C HN 0.471 nan 8.230 nan 0.000 0.483 199 V N 0.000 119.958 119.914 0.074 0.000 2.332 199 V HA -0.295 3.841 4.120 0.026 0.000 0.248 199 V C 2.450 178.636 176.094 0.154 0.000 1.055 199 V CA 2.274 64.618 62.300 0.073 0.000 1.038 199 V CB -0.864 30.960 31.823 0.002 0.000 0.651 199 V HN 0.691 nan 8.190 nan 0.000 0.450 200 C N -0.692 118.672 119.300 0.106 0.000 2.450 200 C HA -0.015 4.460 4.460 0.026 0.000 0.279 200 C C 2.526 177.533 174.990 0.028 0.000 1.335 200 C CA 0.495 59.544 59.018 0.050 0.000 1.749 200 C CB -0.880 26.841 27.740 -0.031 0.000 1.963 200 C HN 0.523 nan 8.230 nan 0.000 0.501 201 I N -0.213 120.386 120.570 0.047 0.000 2.333 201 I HA -0.109 4.077 4.170 0.026 0.000 0.246 201 I C 2.422 178.559 176.117 0.034 0.000 1.106 201 I CA 1.435 62.688 61.300 -0.079 0.000 1.411 201 I CB -0.616 37.203 38.000 -0.301 0.000 1.082 201 I HN 0.343 nan 8.210 nan 0.000 0.420 202 H N 0.275 119.450 119.070 0.175 0.000 2.319 202 H HA -0.212 4.360 4.556 0.026 0.000 0.299 202 H C 1.957 177.376 175.328 0.152 0.000 1.092 202 H CA 2.009 58.210 56.048 0.254 0.000 1.302 202 H CB -0.140 29.765 29.762 0.238 0.000 1.373 202 H HN 0.216 nan 8.280 nan 0.000 0.497 203 L N -0.142 121.154 121.223 0.122 0.000 2.179 203 L HA 0.174 4.529 4.340 0.026 0.000 0.208 203 L C 2.386 179.314 176.870 0.098 0.000 1.096 203 L CA 1.593 56.480 54.840 0.078 0.000 0.779 203 L CB -1.011 41.111 42.059 0.106 0.000 0.922 203 L HN 0.319 nan 8.230 nan 0.000 0.443 204 A N -0.904 121.950 122.820 0.056 0.000 1.908 204 A HA -0.251 4.084 4.320 0.026 0.000 0.218 204 A C 2.390 180.019 177.584 0.075 0.000 1.181 204 A CA 1.945 54.013 52.037 0.050 0.000 0.627 204 A CB -1.503 17.472 19.000 -0.041 0.000 0.818 204 A HN 0.612 nan 8.150 nan 0.000 0.445 205 C N -0.570 118.735 119.300 0.009 0.000 2.413 205 C HA -0.113 4.362 4.460 0.026 0.000 0.278 205 C C 2.735 177.797 174.990 0.120 0.000 1.224 205 C CA 1.319 60.375 59.018 0.063 0.000 1.732 205 C CB -1.074 26.688 27.740 0.037 0.000 2.050 205 C HN 0.620 nan 8.230 nan 0.000 0.463 206 K N -0.453 119.978 120.400 0.051 0.000 2.059 206 K HA -0.265 4.070 4.320 0.026 0.000 0.212 206 K C 2.077 178.771 176.600 0.156 0.000 1.050 206 K CA 1.985 58.312 56.287 0.067 0.000 0.927 206 K CB -0.481 32.031 32.500 0.019 0.000 0.714 206 K HN 0.760 nan 8.250 nan 0.000 0.447 207 W N 1.403 122.712 121.300 0.015 0.000 2.525 207 W HA -0.068 4.604 4.660 0.020 0.000 0.259 207 W C 0.484 177.023 176.519 0.033 0.000 1.253 207 W CA 1.128 58.492 57.345 0.032 0.000 1.262 207 W CB 0.223 29.702 29.460 0.032 0.000 1.122 207 W HN -0.027 nan 8.180 nan 0.000 0.607 208 S N 0.063 115.857 115.700 0.156 0.000 2.578 208 S HA 0.022 4.508 4.470 0.026 0.000 0.231 208 S C -0.037 174.622 174.600 0.098 0.000 0.994 208 S CA -0.217 58.048 58.200 0.109 0.000 0.956 208 S CB -0.112 63.222 63.200 0.224 0.000 0.870 208 S HN 0.270 nan 8.310 nan 0.000 0.494 209 N N 1.302 120.043 118.700 0.068 0.000 2.716 209 N HA -0.166 4.589 4.740 0.026 0.000 0.250 209 N C -0.807 174.758 175.510 0.090 0.000 1.033 209 N CA 0.541 53.619 53.050 0.047 0.000 0.727 209 N CB -0.791 37.679 38.487 -0.029 0.000 0.950 209 N HN 0.608 nan 8.380 nan 0.000 0.541 210 W N 1.891 123.175 121.300 -0.027 0.000 2.365 210 W HA 0.220 4.892 4.660 0.020 0.000 0.316 210 W C 0.248 176.761 176.519 -0.010 0.000 1.164 210 W CA -0.276 57.051 57.345 -0.029 0.000 1.204 210 W CB 0.819 30.254 29.460 -0.042 0.000 1.213 210 W HN 0.126 nan 8.180 nan 0.000 0.539 211 E N 4.856 125.031 120.200 -0.043 0.000 2.214 211 E HA 0.362 4.727 4.350 0.026 0.000 0.274 211 E C -0.951 175.740 176.600 0.152 0.000 0.977 211 E CA -0.653 55.769 56.400 0.036 0.000 0.827 211 E CB 2.149 31.797 29.700 -0.086 0.000 1.130 211 E HN 0.192 nan 8.360 nan 0.000 0.394 212 I N 3.053 123.742 120.570 0.197 0.000 2.428 212 I HA 0.228 4.414 4.170 0.026 0.000 0.279 212 I C -2.309 173.910 176.117 0.171 0.000 1.040 212 I CA -2.418 59.023 61.300 0.235 0.000 1.171 212 I CB 0.375 38.615 38.000 0.399 0.000 1.312 212 I HN 0.273 nan 8.210 nan 0.000 0.470 213 P HA 0.126 nan 4.420 nan 0.000 0.264 213 P C 0.049 177.375 177.300 0.044 0.000 1.229 213 P CA -0.183 62.951 63.100 0.056 0.000 0.780 213 P CB 0.317 32.034 31.700 0.029 0.000 0.808 214 V N 2.668 122.594 119.914 0.020 0.000 2.843 214 V HA -0.086 4.049 4.120 0.026 0.000 0.305 214 V C 1.328 177.389 176.094 -0.056 0.000 1.120 214 V CA 0.255 62.519 62.300 -0.060 0.000 1.254 214 V CB 0.211 31.968 31.823 -0.109 0.000 0.901 214 V HN 0.681 nan 8.190 nan 0.000 0.503 215 S N 2.857 118.509 115.700 -0.080 0.000 2.587 215 S HA 0.032 4.518 4.470 0.026 0.000 0.260 215 S C 1.665 176.250 174.600 -0.026 0.000 1.353 215 S CA 0.114 58.298 58.200 -0.027 0.000 0.995 215 S CB 0.844 64.065 63.200 0.036 0.000 0.912 215 S HN 1.098 nan 8.310 nan 0.000 0.568 216 T N 0.077 114.631 114.554 0.001 0.000 2.881 216 T HA -0.076 4.289 4.350 0.026 0.000 0.270 216 T C 0.878 175.569 174.700 -0.015 0.000 1.068 216 T CA 1.378 63.475 62.100 -0.005 0.000 1.131 216 T CB -0.435 68.437 68.868 0.007 0.000 0.871 216 T HN 0.582 nan 8.240 nan 0.000 0.479 217 D N 1.313 121.707 120.400 -0.011 0.000 2.363 217 D HA 0.192 4.847 4.640 0.026 0.000 0.220 217 D C 1.805 178.070 176.300 -0.058 0.000 0.994 217 D CA 0.961 54.946 54.000 -0.025 0.000 0.890 217 D CB -0.391 40.401 40.800 -0.014 0.000 0.906 217 D HN 0.644 nan 8.370 nan 0.000 0.530 218 G N 0.931 109.677 108.800 -0.090 0.000 2.159 218 G HA2 -0.315 3.661 3.960 0.026 0.000 0.256 218 G HA3 -0.315 3.661 3.960 0.026 0.000 0.256 218 G C 0.373 175.108 174.900 -0.276 0.000 0.977 218 G CA -0.003 45.002 45.100 -0.158 0.000 0.652 218 G HN 0.305 nan 8.290 nan 0.000 0.531 219 K N 0.266 120.553 120.400 -0.188 0.000 2.270 219 K HA 0.483 4.818 4.320 0.026 0.000 0.276 219 K C 0.257 176.650 176.600 -0.345 0.000 1.023 219 K CA -0.441 55.744 56.287 -0.169 0.000 0.955 219 K CB 0.349 32.920 32.500 0.118 0.000 0.975 219 K HN 0.513 nan 8.250 nan 0.000 0.471 220 H N 1.274 120.119 119.070 -0.374 0.000 2.482 220 H HA 0.036 4.607 4.556 0.025 0.000 0.344 220 H C 0.806 175.737 175.328 -0.661 0.000 1.151 220 H CA -0.565 55.048 56.048 -0.725 0.000 1.300 220 H CB 0.636 29.367 29.762 -1.718 0.000 1.494 220 H HN 0.788 nan 8.280 nan 0.000 0.542 221 W N 1.834 122.936 121.300 -0.330 0.000 2.331 221 W HA -0.243 4.436 4.660 0.031 0.000 0.291 221 W C 0.761 177.230 176.519 -0.084 0.000 1.214 221 W CA 1.123 58.296 57.345 -0.286 0.000 1.228 221 W CB -1.026 28.397 29.460 -0.061 0.000 1.135 221 W HN 0.812 nan 8.180 nan 0.000 0.537 222 W N 1.611 122.527 121.300 -0.641 0.000 2.494 222 W HA 0.162 4.837 4.660 0.024 0.000 0.286 222 W C 1.833 178.293 176.519 -0.099 0.000 1.218 222 W CA 1.340 58.329 57.345 -0.592 0.000 1.313 222 W CB -1.365 27.411 29.460 -1.141 0.000 1.105 222 W HN -0.127 nan 8.180 nan 0.000 0.561 223 E N 0.281 120.399 120.200 -0.136 0.000 2.333 223 E HA -0.253 4.113 4.350 0.026 0.000 0.200 223 E C 1.572 178.288 176.600 0.194 0.000 1.010 223 E CA 1.465 57.908 56.400 0.072 0.000 0.841 223 E CB -0.559 29.105 29.700 -0.060 0.000 0.757 223 E HN 0.402 nan 8.360 nan 0.000 0.508 224 Y N -0.697 119.605 120.300 0.003 0.000 2.516 224 Y HA -0.063 4.504 4.550 0.027 0.000 0.291 224 Y C 1.978 177.937 175.900 0.097 0.000 1.131 224 Y CA 0.254 58.387 58.100 0.055 0.000 1.281 224 Y CB 0.091 38.599 38.460 0.081 0.000 1.013 224 Y HN -0.079 nan 8.280 nan 0.000 0.554 225 V N -1.593 118.497 119.914 0.292 0.000 3.048 225 V HA 0.088 4.223 4.120 0.026 0.000 0.241 225 V C 0.115 176.316 176.094 0.179 0.000 1.129 225 V CA 0.705 63.153 62.300 0.248 0.000 1.128 225 V CB 0.581 32.580 31.823 0.294 0.000 0.849 225 V HN 0.140 nan 8.190 nan 0.000 0.475 226 D N -0.993 119.498 120.400 0.152 0.000 2.861 226 D HA 0.401 5.056 4.640 0.026 0.000 0.216 226 D C 0.585 176.938 176.300 0.088 0.000 1.323 226 D CA 0.476 54.532 54.000 0.094 0.000 0.917 226 D CB 2.469 43.301 40.800 0.054 0.000 1.582 226 D HN 0.034 nan 8.370 nan 0.000 0.576 227 A N 2.319 125.173 122.820 0.057 0.000 1.933 227 A HA -0.142 4.194 4.320 0.026 0.000 0.218 227 A C 1.891 179.500 177.584 0.041 0.000 1.175 227 A CA 2.223 54.288 52.037 0.046 0.000 0.628 227 A CB -0.603 18.409 19.000 0.019 0.000 0.814 227 A HN 0.643 nan 8.150 nan 0.000 0.444 228 T N -2.519 112.044 114.554 0.016 0.000 3.163 228 T HA 0.177 4.543 4.350 0.026 0.000 0.260 228 T C 0.347 175.028 174.700 -0.031 0.000 1.156 228 T CA 0.539 62.634 62.100 -0.008 0.000 1.072 228 T CB -0.708 68.146 68.868 -0.023 0.000 0.937 228 T HN 0.005 nan 8.240 nan 0.000 0.528 229 V N 2.764 122.667 119.914 -0.019 0.000 2.432 229 V HA 0.539 4.675 4.120 0.026 0.000 0.275 229 V C 0.619 176.636 176.094 -0.129 0.000 1.043 229 V CA -0.502 61.714 62.300 -0.140 0.000 0.925 229 V CB 0.972 32.663 31.823 -0.219 0.000 0.985 229 V HN 0.646 nan 8.190 nan 0.000 0.466 230 T N 3.243 117.639 114.554 -0.264 0.000 2.856 230 T HA 0.430 4.796 4.350 0.026 0.000 0.283 230 T C 0.649 175.064 174.700 -0.475 0.000 1.008 230 T CA -0.614 61.366 62.100 -0.200 0.000 0.997 230 T CB 1.583 70.384 68.868 -0.112 0.000 0.992 230 T HN 0.405 nan 8.240 nan 0.000 0.454 231 L N 2.644 123.608 121.223 -0.432 0.000 2.127 231 L HA 0.059 4.414 4.340 0.026 0.000 0.211 231 L C 2.174 178.832 176.870 -0.353 0.000 1.089 231 L CA 1.979 56.466 54.840 -0.589 0.000 0.757 231 L CB -0.801 41.094 42.059 -0.273 0.000 0.899 231 L HN 0.814 nan 8.230 nan 0.000 0.434 232 E N -0.152 119.923 120.200 -0.209 0.000 2.171 232 E HA -0.249 4.117 4.350 0.026 0.000 0.197 232 E C 1.937 178.433 176.600 -0.173 0.000 0.997 232 E CA 1.810 58.126 56.400 -0.141 0.000 0.810 232 E CB -0.505 29.142 29.700 -0.089 0.000 0.738 232 E HN 0.567 nan 8.360 nan 0.000 0.467 233 L N -0.255 120.820 121.223 -0.246 0.000 2.102 233 L HA 0.022 4.377 4.340 0.026 0.000 0.202 233 L C 1.864 178.531 176.870 -0.339 0.000 1.076 233 L CA 1.131 55.808 54.840 -0.272 0.000 0.761 233 L CB -0.290 41.591 42.059 -0.297 0.000 0.921 233 L HN 0.117 nan 8.230 nan 0.000 0.444 234 L N -0.064 120.870 121.223 -0.482 0.000 2.010 234 L HA -0.319 4.037 4.340 0.026 0.000 0.219 234 L C 2.328 179.055 176.870 -0.238 0.000 1.077 234 L CA 1.980 56.507 54.840 -0.521 0.000 0.773 234 L CB -1.095 40.346 42.059 -1.030 0.000 0.892 234 L HN 0.366 nan 8.230 nan 0.000 0.436 235 D N -0.337 119.957 120.400 -0.176 0.000 2.117 235 D HA -0.193 4.462 4.640 0.026 0.000 0.197 235 D C 2.109 178.433 176.300 0.040 0.000 0.987 235 D CA 1.099 55.118 54.000 0.032 0.000 0.829 235 D CB -0.089 40.731 40.800 0.033 0.000 0.961 235 D HN 0.344 nan 8.370 nan 0.000 0.460 236 E N -0.187 119.991 120.200 -0.036 0.000 2.085 236 E HA -0.131 4.235 4.350 0.026 0.000 0.194 236 E C 2.220 178.856 176.600 0.059 0.000 0.994 236 E CA 0.657 57.057 56.400 0.000 0.000 0.801 236 E CB 0.048 29.717 29.700 -0.052 0.000 0.743 236 E HN 0.245 nan 8.360 nan 0.000 0.453 237 L N -0.117 121.084 121.223 -0.036 0.000 2.102 237 L HA -0.086 4.269 4.340 0.026 0.000 0.202 237 L C 2.808 179.780 176.870 0.169 0.000 1.076 237 L CA 1.402 56.231 54.840 -0.018 0.000 0.761 237 L CB -0.765 41.071 42.059 -0.373 0.000 0.921 237 L HN 0.301 nan 8.230 nan 0.000 0.444 238 T N -3.410 111.230 114.554 0.145 0.000 2.803 238 T HA -0.310 4.056 4.350 0.026 0.000 0.269 238 T C 1.721 176.529 174.700 0.179 0.000 1.052 238 T CA 1.733 63.946 62.100 0.189 0.000 1.136 238 T CB -0.586 68.420 68.868 0.230 0.000 0.864 238 T HN 0.408 nan 8.240 nan 0.000 0.467 239 H N 1.754 120.891 119.070 0.111 0.000 2.270 239 H HA -0.020 4.552 4.556 0.026 0.000 0.299 239 H C 2.314 177.706 175.328 0.107 0.000 1.077 239 H CA 2.138 58.245 56.048 0.099 0.000 1.294 239 H CB -0.351 29.457 29.762 0.076 0.000 1.371 239 H HN 0.470 nan 8.280 nan 0.000 0.491 240 E N -0.260 119.997 120.200 0.095 0.000 2.070 240 E HA -0.194 4.171 4.350 0.026 0.000 0.197 240 E C 2.273 178.876 176.600 0.005 0.000 1.004 240 E CA 1.315 57.758 56.400 0.073 0.000 0.805 240 E CB -0.261 29.612 29.700 0.289 0.000 0.744 240 E HN 0.378 nan 8.360 nan 0.000 0.451 241 L N 1.198 122.469 121.223 0.080 0.000 1.994 241 L HA -0.150 4.206 4.340 0.026 0.000 0.208 241 L C 2.330 179.163 176.870 -0.062 0.000 1.071 241 L CA 1.389 56.211 54.840 -0.031 0.000 0.745 241 L CB -0.802 41.282 42.059 0.042 0.000 0.892 241 L HN 0.111 nan 8.230 nan 0.000 0.431 242 L N -0.291 120.912 121.223 -0.034 0.000 2.081 242 L HA -0.259 4.097 4.340 0.026 0.000 0.212 242 L C 2.547 179.368 176.870 -0.082 0.000 1.080 242 L CA 1.820 56.636 54.840 -0.039 0.000 0.754 242 L CB -0.882 41.195 42.059 0.030 0.000 0.893 242 L HN 0.490 nan 8.230 nan 0.000 0.433 243 Q N -1.098 118.598 119.800 -0.173 0.000 2.061 243 Q HA -0.246 4.109 4.340 0.026 0.000 0.204 243 Q C 2.257 178.202 176.000 -0.092 0.000 0.984 243 Q CA 2.268 57.967 55.803 -0.173 0.000 0.846 243 Q CB -0.241 28.336 28.738 -0.269 0.000 0.902 243 Q HN 0.598 nan 8.270 nan 0.000 0.421 244 I N 0.021 120.537 120.570 -0.091 0.000 2.584 244 I HA -0.157 4.028 4.170 0.026 0.000 0.255 244 I C 1.892 177.967 176.117 -0.069 0.000 1.145 244 I CA 0.713 61.969 61.300 -0.074 0.000 1.462 244 I CB -0.029 37.921 38.000 -0.083 0.000 1.102 244 I HN 0.133 nan 8.210 nan 0.000 0.433 245 L N 0.444 121.620 121.223 -0.077 0.000 2.013 245 L HA -0.279 4.076 4.340 0.026 0.000 0.212 245 L C 2.374 179.219 176.870 -0.041 0.000 1.073 245 L CA 1.953 56.751 54.840 -0.069 0.000 0.753 245 L CB -0.696 41.310 42.059 -0.088 0.000 0.890 245 L HN 0.326 nan 8.230 nan 0.000 0.432 246 E N -0.403 119.781 120.200 -0.026 0.000 2.204 246 E HA -0.227 4.139 4.350 0.026 0.000 0.194 246 E C 2.051 178.644 176.600 -0.012 0.000 0.989 246 E CA 0.822 57.222 56.400 -0.000 0.000 0.824 246 E CB -0.018 29.693 29.700 0.019 0.000 0.756 246 E HN 0.430 nan 8.360 nan 0.000 0.477 247 K N 0.480 120.865 120.400 -0.025 0.000 2.296 247 K HA 0.016 4.351 4.320 0.026 0.000 0.200 247 K C 0.323 176.907 176.600 -0.027 0.000 1.048 247 K CA 0.591 56.863 56.287 -0.026 0.000 0.966 247 K CB 0.328 32.809 32.500 -0.031 0.000 0.754 247 K HN -0.055 nan 8.250 nan 0.000 0.466 248 T N 3.646 118.182 114.554 -0.030 0.000 2.723 248 T HA 0.199 4.565 4.350 0.026 0.000 0.297 248 T C -2.530 172.158 174.700 -0.020 0.000 0.925 248 T CA -1.486 60.596 62.100 -0.030 0.000 1.030 248 T CB 1.245 70.087 68.868 -0.042 0.000 0.905 248 T HN -0.074 nan 8.240 nan 0.000 0.502 249 P HA 0.164 nan 4.420 nan 0.000 0.268 249 P C 0.735 178.031 177.300 -0.006 0.000 1.205 249 P CA -0.002 63.089 63.100 -0.015 0.000 0.771 249 P CB 0.366 32.056 31.700 -0.017 0.000 0.858 250 N N 0.276 118.976 118.700 -0.001 0.000 2.946 250 N HA -0.255 4.501 4.740 0.026 0.000 0.223 250 N C 1.396 176.934 175.510 0.046 0.000 0.850 250 N CA 1.511 54.571 53.050 0.016 0.000 1.057 250 N CB -1.056 37.438 38.487 0.012 0.000 1.020 250 N HN 0.382 nan 8.380 nan 0.000 0.616 251 R N 1.458 121.986 120.500 0.047 0.000 2.073 251 R HA 0.136 4.492 4.340 0.026 0.000 0.234 251 R C 2.413 178.813 176.300 0.167 0.000 1.134 251 R CA 1.517 57.681 56.100 0.107 0.000 0.952 251 R CB -0.643 29.684 30.300 0.046 0.000 0.850 251 R HN 0.457 nan 8.270 nan 0.000 0.433 252 L N 0.540 121.810 121.223 0.078 0.000 2.131 252 L HA -0.148 4.208 4.340 0.026 0.000 0.210 252 L C 2.499 179.454 176.870 0.141 0.000 1.092 252 L CA 1.486 56.345 54.840 0.032 0.000 0.759 252 L CB -0.471 41.612 42.059 0.040 0.000 0.903 252 L HN 0.303 nan 8.230 nan 0.000 0.435 253 K N 0.586 121.066 120.400 0.134 0.000 2.160 253 K HA -0.243 4.092 4.320 0.026 0.000 0.206 253 K C 2.169 178.904 176.600 0.226 0.000 1.047 253 K CA 1.370 57.778 56.287 0.200 0.000 0.930 253 K CB -0.021 32.541 32.500 0.104 0.000 0.720 253 K HN 0.198 nan 8.250 nan 0.000 0.450 254 R N 0.517 121.085 120.500 0.115 0.000 2.127 254 R HA -0.110 4.245 4.340 0.026 0.000 0.238 254 R C 2.037 178.291 176.300 -0.076 0.000 1.134 254 R CA 1.827 57.952 56.100 0.041 0.000 0.975 254 R CB -0.201 30.158 30.300 0.098 0.000 0.865 254 R HN 0.487 nan 8.270 nan 0.000 0.447 255 I N -4.180 116.293 120.570 -0.161 0.000 4.009 255 I HA 0.243 4.429 4.170 0.026 0.000 0.331 255 I C -0.267 176.091 176.117 0.401 0.000 1.462 255 I CA -0.779 60.465 61.300 -0.094 0.000 1.117 255 I CB 0.103 37.788 38.000 -0.525 0.000 1.091 255 I HN -0.031 nan 8.210 nan 0.000 0.410 256 W N 3.164 124.633 121.300 0.282 0.000 2.238 256 W HA 0.301 4.979 4.660 0.030 0.000 0.321 256 W C 0.462 177.099 176.519 0.196 0.000 1.293 256 W CA -0.360 57.182 57.345 0.329 0.000 1.204 256 W CB 0.565 30.193 29.460 0.280 0.000 1.167 256 W HN 0.021 nan 8.180 nan 0.000 0.553 257 N N 7.199 125.524 118.700 -0.624 0.000 2.671 257 N HA -0.046 4.709 4.740 0.026 0.000 0.274 257 N C 1.409 176.204 175.510 -1.192 0.000 1.188 257 N CA -0.256 52.331 53.050 -0.771 0.000 1.065 257 N CB -0.262 37.841 38.487 -0.641 0.000 1.415 257 N HN 0.606 nan 8.380 nan 0.000 0.511 258 W N 2.070 122.918 121.300 -0.755 0.000 2.336 258 W HA -0.167 4.493 4.660 -0.001 0.000 0.277 258 W C 0.180 176.448 176.519 -0.418 0.000 1.211 258 W CA -0.248 56.731 57.345 -0.610 0.000 1.187 258 W CB -0.824 28.574 29.460 -0.103 0.000 1.132 258 W HN 0.252 nan 8.180 nan 0.000 0.562 259 R N 0.000 119.897 120.500 -1.004 0.000 2.786 259 R HA 0.000 4.356 4.340 0.026 0.000 0.208 259 R CA 0.000 55.657 56.100 -0.739 0.000 0.921 259 R CB 0.000 29.734 30.300 -0.944 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535