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 3hnv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IGcRASQDIG SYLNWYQQKP DGAVRLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTH FSLTISNLEQ EDIGTYFcHQ DTKPPYTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 1.280 121.849 120.570 -0.001 0.000 2.363 2 I HA 0.134 4.301 4.170 -0.004 0.000 0.292 2 I C 0.289 176.403 176.117 -0.004 0.000 1.075 2 I CA -0.226 61.068 61.300 -0.010 0.000 1.333 2 I CB 0.613 38.595 38.000 -0.030 0.000 1.415 2 I HN 0.124 nan 8.210 nan 0.000 0.502 3 Q N 7.336 127.138 119.800 0.004 0.000 2.288 3 Q HA 0.304 4.641 4.340 -0.004 0.000 0.258 3 Q C -0.881 175.122 176.000 0.004 0.000 0.957 3 Q CA 0.036 55.848 55.803 0.014 0.000 0.919 3 Q CB 0.808 29.559 28.738 0.021 0.000 1.185 3 Q HN 0.398 nan 8.270 nan 0.000 0.408 4 M N 3.262 122.870 119.600 0.014 0.000 2.129 4 M HA 0.359 4.836 4.480 -0.004 0.000 0.348 4 M C -0.727 175.598 176.300 0.043 0.000 1.116 4 M CA -0.196 55.107 55.300 0.004 0.000 1.022 4 M CB 1.042 33.634 32.600 -0.013 0.000 1.599 4 M HN 0.499 nan 8.290 nan 0.000 0.449 5 T N 3.854 118.432 114.554 0.040 0.000 2.786 5 T HA 0.435 4.783 4.350 -0.004 0.000 0.283 5 T C 0.036 174.791 174.700 0.091 0.000 0.992 5 T CA -0.751 61.387 62.100 0.064 0.000 0.954 5 T CB 1.497 70.394 68.868 0.049 0.000 0.934 5 T HN 0.448 nan 8.240 nan 0.000 0.440 6 Q N 1.781 121.649 119.800 0.114 0.000 2.259 6 Q HA 0.265 4.602 4.340 -0.004 0.000 0.249 6 Q C 0.941 177.016 176.000 0.125 0.000 0.914 6 Q CA -0.425 55.468 55.803 0.151 0.000 0.904 6 Q CB 1.208 30.045 28.738 0.164 0.000 1.213 6 Q HN 0.602 nan 8.270 nan 0.000 0.428 7 T N 0.775 115.413 114.554 0.140 0.000 2.684 7 T HA -0.116 4.231 4.350 -0.004 0.000 0.267 7 T C 0.884 175.631 174.700 0.078 0.000 1.036 7 T CA 1.670 63.834 62.100 0.107 0.000 1.148 7 T CB 0.048 68.981 68.868 0.108 0.000 0.863 7 T HN 0.587 nan 8.240 nan 0.000 0.436 8 T N -0.551 114.048 114.554 0.074 0.000 2.896 8 T HA 0.421 4.768 4.350 -0.004 0.000 0.297 8 T C 1.009 175.739 174.700 0.050 0.000 1.108 8 T CA -0.217 61.914 62.100 0.052 0.000 1.004 8 T CB 1.806 70.696 68.868 0.037 0.000 1.159 8 T HN 0.090 nan 8.240 nan 0.000 0.499 9 S N 1.386 117.109 115.700 0.038 0.000 2.478 9 S HA 0.236 4.704 4.470 -0.004 0.000 0.222 9 S C 0.690 175.304 174.600 0.023 0.000 1.008 9 S CA 0.401 58.619 58.200 0.030 0.000 0.928 9 S CB -0.192 63.025 63.200 0.028 0.000 0.781 9 S HN 1.041 nan 8.310 nan 0.000 0.518 10 S N 0.088 115.803 115.700 0.025 0.000 2.536 10 S HA 0.771 5.239 4.470 -0.004 0.000 0.271 10 S C -1.472 173.144 174.600 0.026 0.000 1.134 10 S CA -0.855 57.361 58.200 0.028 0.000 0.897 10 S CB 1.808 65.020 63.200 0.020 0.000 1.094 10 S HN 0.216 nan 8.310 nan 0.000 0.473 11 L N 1.460 122.703 121.223 0.033 0.000 2.422 11 L HA 0.836 5.173 4.340 -0.004 0.000 0.264 11 L C -0.672 176.223 176.870 0.040 0.000 0.984 11 L CA -0.011 54.842 54.840 0.022 0.000 0.819 11 L CB 2.314 44.370 42.059 -0.003 0.000 1.330 11 L HN 0.970 nan 8.230 nan 0.000 0.410 12 S N 2.684 118.409 115.700 0.042 0.000 2.532 12 S HA 0.985 5.452 4.470 -0.004 0.000 0.299 12 S C -1.140 173.484 174.600 0.041 0.000 1.105 12 S CA 0.117 58.358 58.200 0.069 0.000 1.018 12 S CB 1.268 64.531 63.200 0.105 0.000 1.021 12 S HN 1.027 nan 8.310 nan 0.000 0.483 13 A N 3.116 125.954 122.820 0.030 0.000 2.574 13 A HA 0.758 5.075 4.320 -0.004 0.000 0.297 13 A C -0.448 177.127 177.584 -0.015 0.000 1.062 13 A CA -0.700 51.336 52.037 -0.002 0.000 0.686 13 A CB 1.480 20.459 19.000 -0.034 0.000 1.285 13 A HN 0.700 nan 8.150 nan 0.000 0.403 14 S N 0.725 116.410 115.700 -0.025 0.000 2.592 14 S HA 0.443 4.911 4.470 -0.004 0.000 0.271 14 S C 0.353 174.920 174.600 -0.054 0.000 1.326 14 S CA -0.461 57.714 58.200 -0.042 0.000 1.024 14 S CB 0.282 63.462 63.200 -0.034 0.000 0.921 14 S HN 0.536 nan 8.310 nan 0.000 0.527 15 L N 2.147 123.333 121.223 -0.061 0.000 2.525 15 L HA 0.215 4.552 4.340 -0.004 0.000 0.278 15 L C 1.609 178.446 176.870 -0.056 0.000 1.218 15 L CA 0.725 55.529 54.840 -0.059 0.000 0.878 15 L CB -0.439 41.585 42.059 -0.058 0.000 1.127 15 L HN 1.082 nan 8.230 nan 0.000 0.492 16 G N 1.663 110.425 108.800 -0.062 0.000 2.241 16 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.244 16 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.244 16 G C 0.091 174.951 174.900 -0.068 0.000 0.998 16 G CA -0.073 44.990 45.100 -0.061 0.000 0.621 16 G HN 0.611 nan 8.290 nan 0.000 0.519 17 D N 0.152 120.511 120.400 -0.069 0.000 2.344 17 D HA 0.493 5.130 4.640 -0.004 0.000 0.244 17 D C 0.828 177.071 176.300 -0.094 0.000 1.134 17 D CA -0.359 53.599 54.000 -0.070 0.000 0.930 17 D CB 0.600 41.366 40.800 -0.057 0.000 1.175 17 D HN 0.372 nan 8.370 nan 0.000 0.437 18 R N 0.649 121.095 120.500 -0.090 0.000 2.340 18 R HA 0.397 4.734 4.340 -0.004 0.000 0.300 18 R C -1.224 175.006 176.300 -0.118 0.000 1.069 18 R CA -0.348 55.685 56.100 -0.112 0.000 0.984 18 R CB 0.377 30.621 30.300 -0.093 0.000 1.003 18 R HN 0.148 nan 8.270 nan 0.000 0.459 19 V N 3.521 123.340 119.914 -0.159 0.000 2.588 19 V HA 0.376 4.493 4.120 -0.004 0.000 0.304 19 V C -0.437 175.540 176.094 -0.196 0.000 1.042 19 V CA -0.733 61.467 62.300 -0.167 0.000 0.877 19 V CB 2.199 33.904 31.823 -0.197 0.000 0.996 19 V HN 0.832 nan 8.190 nan 0.000 0.425 20 T N 5.663 120.120 114.554 -0.161 0.000 2.824 20 T HA 0.701 5.049 4.350 -0.004 0.000 0.282 20 T C -0.486 174.115 174.700 -0.165 0.000 0.993 20 T CA -0.243 61.756 62.100 -0.168 0.000 0.967 20 T CB 1.452 70.257 68.868 -0.103 0.000 0.960 20 T HN 0.408 nan 8.240 nan 0.000 0.441 21 I N 2.291 122.716 120.570 -0.241 0.000 2.389 21 I HA 0.535 4.702 4.170 -0.004 0.000 0.288 21 I C 0.756 176.845 176.117 -0.046 0.000 0.999 21 I CA -0.708 60.482 61.300 -0.182 0.000 1.129 21 I CB 1.673 39.480 38.000 -0.322 0.000 1.288 21 I HN 0.728 nan 8.210 nan 0.000 0.444 22 G N 4.374 113.261 108.800 0.145 0.000 2.389 22 G HA2 0.540 4.498 3.960 -0.004 0.000 0.317 22 G HA3 0.540 4.498 3.960 -0.004 0.000 0.317 22 G C -1.359 173.805 174.900 0.441 0.000 1.137 22 G CA -0.337 44.935 45.100 0.288 0.000 0.870 22 G HN 0.680 nan 8.290 nan 0.000 0.496 23 c N 2.281 121.165 118.600 0.474 0.000 2.783 23 c HA 0.860 5.427 4.570 -0.004 0.000 0.312 23 c C -0.369 173.869 174.090 0.247 0.000 1.182 23 c CA -0.935 55.580 56.329 0.310 0.000 1.432 23 c CB 1.292 43.878 42.510 0.126 0.000 1.933 23 c HN 0.879 nan 8.230 nan 0.000 0.473 24 R N 3.675 124.237 120.500 0.103 0.000 2.621 24 R HA 0.754 5.092 4.340 -0.004 0.000 0.292 24 R C -0.803 175.485 176.300 -0.020 0.000 0.969 24 R CA -0.160 55.920 56.100 -0.034 0.000 0.887 24 R CB 1.888 32.093 30.300 -0.159 0.000 1.180 24 R HN 0.963 nan 8.270 nan 0.000 0.450 25 A N 1.632 124.447 122.820 -0.010 0.000 2.312 25 A HA 0.299 4.616 4.320 -0.004 0.000 0.328 25 A C 0.834 178.403 177.584 -0.025 0.000 1.158 25 A CA -0.419 51.615 52.037 -0.005 0.000 0.821 25 A CB 1.318 20.344 19.000 0.043 0.000 1.170 25 A HN 0.900 nan 8.150 nan 0.000 0.490 26 S N 0.651 116.342 115.700 -0.014 0.000 2.522 26 S HA 0.032 4.499 4.470 -0.004 0.000 0.227 26 S C 0.603 175.206 174.600 0.004 0.000 0.986 26 S CA 0.880 59.077 58.200 -0.005 0.000 0.929 26 S CB -0.468 62.733 63.200 0.002 0.000 0.769 26 S HN 0.945 nan 8.310 nan 0.000 0.529 27 Q N -0.246 119.560 119.800 0.009 0.000 2.544 27 Q HA 0.465 4.802 4.340 -0.004 0.000 0.291 27 Q C -1.712 174.311 176.000 0.039 0.000 1.068 27 Q CA -1.035 54.780 55.803 0.019 0.000 0.785 27 Q CB 0.759 29.504 28.738 0.011 0.000 1.481 27 Q HN 0.007 nan 8.270 nan 0.000 0.430 28 D N 1.429 121.856 120.400 0.046 0.000 2.371 28 D HA 0.130 4.767 4.640 -0.004 0.000 0.256 28 D C 0.354 176.700 176.300 0.078 0.000 1.193 28 D CA -0.031 54.012 54.000 0.071 0.000 0.881 28 D CB 0.755 41.589 40.800 0.057 0.000 1.143 28 D HN 0.638 nan 8.370 nan 0.000 0.473 29 I N 1.114 121.759 120.570 0.126 0.000 3.927 29 I HA 0.354 4.522 4.170 -0.004 0.000 0.332 29 I C 1.190 177.420 176.117 0.187 0.000 1.485 29 I CA -0.474 60.887 61.300 0.102 0.000 1.131 29 I CB 0.246 38.250 38.000 0.007 0.000 1.092 29 I HN 0.479 nan 8.210 nan 0.000 0.410 30 G N 2.313 111.222 108.800 0.182 0.000 2.651 30 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.315 30 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.315 30 G C 0.621 175.576 174.900 0.091 0.000 1.258 30 G CA 0.618 45.803 45.100 0.142 0.000 1.002 30 G HN 0.415 nan 8.290 nan 0.000 0.551 31 S N 0.217 115.803 115.700 -0.189 0.000 2.556 31 S HA 0.269 4.737 4.470 -0.004 0.000 0.216 31 S C 0.408 174.623 174.600 -0.642 0.000 0.970 31 S CA 0.119 57.997 58.200 -0.536 0.000 0.912 31 S CB 0.135 62.611 63.200 -1.207 0.000 0.790 31 S HN 0.424 nan 8.310 nan 0.000 0.504 32 Y N 2.594 122.732 120.300 -0.270 0.000 2.724 32 Y HA 0.367 4.914 4.550 -0.004 0.000 0.354 32 Y C 0.068 175.725 175.900 -0.405 0.000 1.270 32 Y CA -0.199 57.766 58.100 -0.225 0.000 1.902 32 Y CB -0.077 38.294 38.460 -0.148 0.000 1.981 32 Y HN 0.131 nan 8.280 nan 0.000 0.428 33 L N 2.927 123.920 121.223 -0.384 0.000 2.438 33 L HA 0.533 4.870 4.340 -0.004 0.000 0.270 33 L C -1.648 174.965 176.870 -0.428 0.000 0.972 33 L CA -0.390 54.080 54.840 -0.617 0.000 0.831 33 L CB 1.629 42.963 42.059 -1.207 0.000 1.273 33 L HN 0.381 nan 8.230 nan 0.000 0.405 34 N N 3.725 122.165 118.700 -0.434 0.000 2.292 34 N HA 0.494 5.231 4.740 -0.004 0.000 0.303 34 N C -1.667 173.603 175.510 -0.400 0.000 1.140 34 N CA -0.254 52.632 53.050 -0.274 0.000 0.788 34 N CB 1.826 40.239 38.487 -0.124 0.000 1.361 34 N HN 0.510 nan 8.380 nan 0.000 0.489 35 W N 0.806 121.985 121.300 -0.201 0.000 2.656 35 W HA 0.453 5.111 4.660 -0.004 0.000 0.327 35 W C -0.798 175.556 176.519 -0.275 0.000 1.041 35 W CA -0.534 56.777 57.345 -0.056 0.000 1.229 35 W CB 0.970 30.470 29.460 0.066 0.000 1.397 35 W HN 0.377 nan 8.180 nan 0.000 0.479 36 Y N 1.215 121.794 120.300 0.466 0.000 2.524 36 Y HA 0.413 4.961 4.550 -0.004 0.000 0.344 36 Y C -0.019 176.037 175.900 0.260 0.000 1.012 36 Y CA -1.362 56.918 58.100 0.300 0.000 1.068 36 Y CB 2.009 40.604 38.460 0.225 0.000 1.249 36 Y HN 0.272 nan 8.280 nan 0.000 0.468 37 Q N 2.610 122.531 119.800 0.201 0.000 2.331 37 Q HA 0.329 4.666 4.340 -0.004 0.000 0.267 37 Q C -1.506 174.502 176.000 0.015 0.000 1.006 37 Q CA -0.858 54.864 55.803 -0.134 0.000 0.818 37 Q CB 1.892 30.427 28.738 -0.337 0.000 1.276 37 Q HN 0.820 nan 8.270 nan 0.000 0.450 38 Q N 3.540 123.367 119.800 0.044 0.000 2.322 38 Q HA 0.331 4.669 4.340 -0.004 0.000 0.265 38 Q C -1.030 174.985 176.000 0.026 0.000 0.985 38 Q CA -0.746 55.111 55.803 0.090 0.000 0.849 38 Q CB 1.247 30.131 28.738 0.244 0.000 1.274 38 Q HN 0.403 nan 8.270 nan 0.000 0.449 39 K N 3.532 123.944 120.400 0.019 0.000 2.090 39 K HA 0.255 4.572 4.320 -0.004 0.000 0.250 39 K C -1.885 174.737 176.600 0.038 0.000 1.004 39 K CA -1.973 54.327 56.287 0.020 0.000 0.919 39 K CB 0.784 33.294 32.500 0.017 0.000 1.045 39 K HN 0.449 nan 8.250 nan 0.000 0.471 40 P HA -0.169 nan 4.420 nan 0.000 0.219 40 P C 0.420 177.744 177.300 0.040 0.000 1.146 40 P CA 1.286 64.417 63.100 0.051 0.000 0.808 40 P CB 0.141 31.874 31.700 0.054 0.000 0.779 41 D N -1.610 118.808 120.400 0.029 0.000 2.363 41 D HA 0.033 4.670 4.640 -0.004 0.000 0.226 41 D C 1.408 177.715 176.300 0.011 0.000 1.020 41 D CA 0.739 54.751 54.000 0.020 0.000 0.892 41 D CB -0.991 39.818 40.800 0.016 0.000 0.900 41 D HN 0.244 nan 8.370 nan 0.000 0.531 42 G N -0.428 108.381 108.800 0.014 0.000 2.176 42 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.253 42 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.253 42 G C 0.501 175.392 174.900 -0.015 0.000 0.979 42 G CA 0.170 45.270 45.100 -0.001 0.000 0.641 42 G HN 0.853 nan 8.290 nan 0.000 0.530 43 A N 0.013 122.831 122.820 -0.003 0.000 2.488 43 A HA 0.623 4.940 4.320 -0.004 0.000 0.249 43 A C 0.498 178.081 177.584 -0.001 0.000 1.083 43 A CA 0.554 52.588 52.037 -0.005 0.000 0.768 43 A CB 0.792 19.795 19.000 0.005 0.000 1.017 43 A HN 1.166 nan 8.150 nan 0.000 0.496 44 V N 3.711 123.618 119.914 -0.012 0.000 2.483 44 V HA 0.637 4.755 4.120 -0.004 0.000 0.295 44 V C 0.373 176.507 176.094 0.066 0.000 1.035 44 V CA -0.599 61.705 62.300 0.006 0.000 0.896 44 V CB 1.495 33.265 31.823 -0.089 0.000 0.986 44 V HN 0.961 nan 8.190 nan 0.000 0.447 45 R N 3.572 124.153 120.500 0.135 0.000 2.538 45 R HA 0.514 4.851 4.340 -0.004 0.000 0.292 45 R C -1.487 174.957 176.300 0.240 0.000 1.008 45 R CA -0.873 55.321 56.100 0.156 0.000 0.896 45 R CB 1.691 32.039 30.300 0.081 0.000 1.187 45 R HN 0.634 nan 8.270 nan 0.000 0.440 46 L N 5.770 127.138 121.223 0.242 0.000 2.462 46 L HA 0.169 4.507 4.340 -0.004 0.000 0.272 46 L C -0.250 176.637 176.870 0.027 0.000 1.166 46 L CA 0.641 55.490 54.840 0.015 0.000 0.880 46 L CB 0.713 42.693 42.059 -0.132 0.000 1.142 46 L HN 0.851 nan 8.230 nan 0.000 0.473 47 L N 5.089 126.291 121.223 -0.035 0.000 2.515 47 L HA 0.352 4.689 4.340 -0.004 0.000 0.202 47 L C 0.137 177.040 176.870 0.055 0.000 1.056 47 L CA 0.114 54.932 54.840 -0.037 0.000 0.847 47 L CB 0.155 42.110 42.059 -0.174 0.000 1.131 47 L HN 0.467 nan 8.230 nan 0.000 0.484 48 I N 0.003 120.632 120.570 0.098 0.000 2.499 48 I HA 0.267 4.434 4.170 -0.004 0.000 0.288 48 I C -1.246 174.965 176.117 0.158 0.000 1.048 48 I CA -0.873 60.522 61.300 0.158 0.000 1.062 48 I CB 2.045 40.184 38.000 0.232 0.000 1.238 48 I HN -0.027 nan 8.210 nan 0.000 0.426 49 Y N 3.885 124.205 120.300 0.032 0.000 2.562 49 Y HA 0.553 5.101 4.550 -0.004 0.000 0.343 49 Y C -0.095 175.868 175.900 0.104 0.000 1.025 49 Y CA -2.022 56.080 58.100 0.004 0.000 1.082 49 Y CB 0.435 38.875 38.460 -0.033 0.000 1.264 49 Y HN 0.561 nan 8.280 nan 0.000 0.478 50 Y N 2.336 122.598 120.300 -0.062 0.000 3.078 50 Y HA -0.331 4.216 4.550 -0.004 0.000 0.202 50 Y C 0.950 176.757 175.900 -0.155 0.000 1.322 50 Y CA 1.523 59.515 58.100 -0.180 0.000 1.118 50 Y CB -1.657 36.684 38.460 -0.198 0.000 1.343 50 Y HN 1.098 nan 8.280 nan 0.000 0.499 51 T N -2.653 111.829 114.554 -0.120 0.000 12.380 51 T HA -0.353 3.995 4.350 -0.004 0.000 0.415 51 T C 0.914 175.674 174.700 0.100 0.000 1.471 51 T CA 2.848 64.964 62.100 0.026 0.000 2.420 51 T CB -1.627 67.250 68.868 0.014 0.000 2.818 51 T HN 1.273 nan 8.240 nan 0.000 0.798 52 S N -0.363 115.334 115.700 -0.005 0.000 2.817 52 S HA 0.353 4.821 4.470 -0.004 0.000 0.262 52 S C 0.068 174.631 174.600 -0.062 0.000 1.051 52 S CA -0.703 57.499 58.200 0.003 0.000 1.185 52 S CB 0.689 63.890 63.200 0.002 0.000 1.152 52 S HN 0.390 nan 8.310 nan 0.000 0.653 53 R N 2.177 122.550 120.500 -0.212 0.000 2.221 53 R HA 0.491 4.829 4.340 -0.004 0.000 0.327 53 R C -0.359 175.802 176.300 -0.231 0.000 1.033 53 R CA -0.567 55.315 56.100 -0.363 0.000 0.887 53 R CB 0.271 30.029 30.300 -0.904 0.000 1.057 53 R HN 0.388 nan 8.270 nan 0.000 0.455 54 L N 2.952 124.163 121.223 -0.020 0.000 2.397 54 L HA 0.218 4.556 4.340 -0.004 0.000 0.271 54 L C 1.390 178.416 176.870 0.260 0.000 1.148 54 L CA -0.001 54.901 54.840 0.104 0.000 0.825 54 L CB 0.415 42.526 42.059 0.086 0.000 1.117 54 L HN 0.510 nan 8.230 nan 0.000 0.456 55 H N 0.886 120.053 119.070 0.162 0.000 3.047 55 H HA 0.287 4.840 4.556 -0.004 0.000 0.253 55 H C -0.243 175.131 175.328 0.076 0.000 1.587 55 H CA -0.863 55.289 56.048 0.173 0.000 1.652 55 H CB 1.647 31.496 29.762 0.145 0.000 1.618 55 H HN 0.528 nan 8.280 nan 0.000 0.956 56 S N -0.596 114.756 115.700 -0.580 0.000 2.515 56 S HA 0.150 4.617 4.470 -0.004 0.000 0.285 56 S C 0.874 175.409 174.600 -0.109 0.000 1.265 56 S CA 0.570 58.560 58.200 -0.349 0.000 1.079 56 S CB 0.216 63.174 63.200 -0.404 0.000 0.877 56 S HN 0.879 nan 8.310 nan 0.000 0.493 57 G N 2.222 110.985 108.800 -0.061 0.000 2.187 57 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.261 57 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.261 57 G C 0.118 175.022 174.900 0.008 0.000 1.000 57 G CA 0.103 45.195 45.100 -0.014 0.000 0.718 57 G HN 0.704 nan 8.290 nan 0.000 0.519 58 V N 1.849 121.765 119.914 0.003 0.000 2.455 58 V HA 0.331 4.448 4.120 -0.004 0.000 0.273 58 V C -1.068 175.088 176.094 0.103 0.000 1.045 58 V CA -1.280 61.017 62.300 -0.004 0.000 0.976 58 V CB 1.063 32.849 31.823 -0.061 0.000 0.993 58 V HN 0.178 nan 8.190 nan 0.000 0.475 59 P HA 0.113 nan 4.420 nan 0.000 0.267 59 P C 0.804 178.259 177.300 0.258 0.000 1.200 59 P CA 0.120 63.365 63.100 0.242 0.000 0.772 59 P CB 0.525 32.409 31.700 0.308 0.000 0.855 60 S N 1.654 117.436 115.700 0.136 0.000 2.500 60 S HA -0.120 4.348 4.470 -0.004 0.000 0.239 60 S C 1.524 176.162 174.600 0.064 0.000 0.989 60 S CA 0.766 59.023 58.200 0.095 0.000 0.951 60 S CB -0.438 62.793 63.200 0.050 0.000 0.759 60 S HN 0.452 nan 8.310 nan 0.000 0.523 61 R N 0.128 120.647 120.500 0.031 0.000 2.159 61 R HA -0.022 4.315 4.340 -0.004 0.000 0.237 61 R C -0.192 175.984 176.300 -0.206 0.000 1.131 61 R CA 0.680 56.706 56.100 -0.122 0.000 0.982 61 R CB -0.289 29.866 30.300 -0.242 0.000 0.868 61 R HN 0.336 nan 8.270 nan 0.000 0.453 62 F N 0.812 120.746 119.950 -0.026 0.000 2.396 62 F HA 0.134 4.659 4.527 -0.004 0.000 0.343 62 F C 0.775 176.547 175.800 -0.046 0.000 1.104 62 F CA -0.214 57.759 58.000 -0.045 0.000 1.161 62 F CB 1.305 40.298 39.000 -0.012 0.000 1.146 62 F HN -0.086 nan 8.300 nan 0.000 0.522 63 S N 1.050 116.803 115.700 0.089 0.000 2.607 63 S HA 0.924 5.391 4.470 -0.004 0.000 0.273 63 S C -0.707 173.900 174.600 0.012 0.000 1.148 63 S CA -0.876 57.350 58.200 0.044 0.000 0.833 63 S CB 1.744 64.945 63.200 0.002 0.000 1.130 63 S HN 0.923 nan 8.310 nan 0.000 0.470 64 G N 0.297 109.118 108.800 0.035 0.000 2.571 64 G HA2 0.699 4.656 3.960 -0.004 0.000 0.304 64 G HA3 0.699 4.656 3.960 -0.004 0.000 0.304 64 G C -0.818 174.134 174.900 0.086 0.000 1.314 64 G CA -0.588 44.557 45.100 0.074 0.000 0.975 64 G HN 1.417 nan 8.290 nan 0.000 0.485 65 S N -0.495 115.282 115.700 0.129 0.000 2.595 65 S HA 0.945 5.413 4.470 -0.004 0.000 0.281 65 S C -0.298 174.374 174.600 0.121 0.000 1.117 65 S CA -0.415 57.834 58.200 0.081 0.000 0.873 65 S CB 2.300 65.512 63.200 0.020 0.000 1.108 65 S HN 1.886 nan 8.310 nan 0.000 0.477 66 G N -0.316 108.451 108.800 -0.055 0.000 2.702 66 G HA2 0.499 4.456 3.960 -0.004 0.000 0.296 66 G HA3 0.499 4.456 3.960 -0.004 0.000 0.296 66 G C -0.068 174.573 174.900 -0.431 0.000 1.463 66 G CA -0.116 44.722 45.100 -0.436 0.000 0.890 66 G HN 1.348 nan 8.290 nan 0.000 0.534 67 S N -0.443 114.884 115.700 -0.623 0.000 2.540 67 S HA 0.472 4.940 4.470 -0.004 0.000 0.222 67 S C 1.673 176.122 174.600 -0.251 0.000 1.008 67 S CA 0.912 58.925 58.200 -0.313 0.000 0.939 67 S CB 0.601 63.681 63.200 -0.201 0.000 0.865 67 S HN 2.604 nan 8.310 nan 0.000 0.499 68 G N 1.242 109.810 108.800 -0.387 0.000 2.284 68 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.216 68 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.216 68 G C 0.998 175.962 174.900 0.106 0.000 1.009 68 G CA 0.825 45.926 45.100 0.002 0.000 0.625 68 G HN 1.189 nan 8.290 nan 0.000 0.501 69 T N -2.983 111.529 114.554 -0.070 0.000 2.964 69 T HA 0.444 4.791 4.350 -0.004 0.000 0.250 69 T C 0.479 175.093 174.700 -0.142 0.000 0.982 69 T CA 0.952 63.069 62.100 0.029 0.000 0.959 69 T CB 0.538 69.437 68.868 0.051 0.000 1.141 69 T HN 0.493 nan 8.240 nan 0.000 0.494 70 H N -0.043 118.845 119.070 -0.302 0.000 2.529 70 H HA 0.706 5.259 4.556 -0.004 0.000 0.348 70 H C -1.519 173.512 175.328 -0.495 0.000 1.079 70 H CA -0.889 55.052 56.048 -0.179 0.000 1.198 70 H CB 1.162 30.861 29.762 -0.104 0.000 1.521 70 H HN 0.174 nan 8.280 nan 0.000 0.514 71 F N 0.591 120.660 119.950 0.197 0.000 2.599 71 F HA 0.631 5.156 4.527 -0.004 0.000 0.311 71 F C -0.340 175.666 175.800 0.344 0.000 1.076 71 F CA -0.763 57.384 58.000 0.245 0.000 0.937 71 F CB 2.297 41.435 39.000 0.229 0.000 1.282 71 F HN 0.549 nan 8.300 nan 0.000 0.460 72 S N 1.453 117.451 115.700 0.496 0.000 2.541 72 S HA 0.722 5.189 4.470 -0.004 0.000 0.271 72 S C -1.695 172.877 174.600 -0.045 0.000 1.133 72 S CA -0.849 57.499 58.200 0.247 0.000 0.876 72 S CB 1.764 65.012 63.200 0.081 0.000 1.105 72 S HN 0.853 nan 8.310 nan 0.000 0.470 73 L N 1.998 122.841 121.223 -0.633 0.000 2.295 73 L HA 0.759 5.097 4.340 -0.004 0.000 0.285 73 L C -0.907 175.711 176.870 -0.419 0.000 1.035 73 L CA 0.115 54.491 54.840 -0.773 0.000 0.806 73 L CB 1.618 42.804 42.059 -1.454 0.000 1.214 73 L HN 0.899 nan 8.230 nan 0.000 0.426 74 T N 5.994 120.394 114.554 -0.256 0.000 2.841 74 T HA 0.554 4.901 4.350 -0.004 0.000 0.283 74 T C -0.348 174.187 174.700 -0.275 0.000 1.000 74 T CA -0.244 61.721 62.100 -0.225 0.000 0.977 74 T CB 1.303 70.083 68.868 -0.146 0.000 0.979 74 T HN 0.400 nan 8.240 nan 0.000 0.446 75 I N 2.675 123.030 120.570 -0.359 0.000 2.339 75 I HA 0.203 4.371 4.170 -0.004 0.000 0.290 75 I C 1.648 177.580 176.117 -0.308 0.000 0.994 75 I CA -0.553 60.451 61.300 -0.493 0.000 1.191 75 I CB 1.849 39.480 38.000 -0.614 0.000 1.343 75 I HN 0.793 nan 8.210 nan 0.000 0.458 76 S N 4.574 120.118 115.700 -0.259 0.000 2.356 76 S HA -0.082 4.386 4.470 -0.004 0.000 0.223 76 S C 0.541 175.052 174.600 -0.148 0.000 1.032 76 S CA 0.875 58.976 58.200 -0.165 0.000 1.005 76 S CB -0.338 62.787 63.200 -0.125 0.000 0.867 76 S HN 0.763 nan 8.310 nan 0.000 0.449 77 N N 0.848 119.448 118.700 -0.166 0.000 2.581 77 N HA 0.467 5.204 4.740 -0.004 0.000 0.279 77 N C -1.761 173.661 175.510 -0.147 0.000 1.124 77 N CA -0.463 52.509 53.050 -0.129 0.000 0.833 77 N CB 1.608 40.039 38.487 -0.093 0.000 1.338 77 N HN 0.183 nan 8.380 nan 0.000 0.533 78 L N 1.412 122.551 121.223 -0.140 0.000 2.540 78 L HA 0.094 4.431 4.340 -0.004 0.000 0.276 78 L C 0.135 176.951 176.870 -0.090 0.000 1.212 78 L CA 1.091 55.851 54.840 -0.133 0.000 0.893 78 L CB 0.097 42.092 42.059 -0.106 0.000 1.138 78 L HN 0.518 nan 8.230 nan 0.000 0.491 79 E N 2.431 122.588 120.200 -0.072 0.000 2.281 79 E HA 0.128 4.476 4.350 -0.004 0.000 0.262 79 E C -0.080 176.518 176.600 -0.003 0.000 0.933 79 E CA -0.748 55.633 56.400 -0.031 0.000 0.809 79 E CB 1.709 31.401 29.700 -0.014 0.000 1.242 79 E HN 0.563 nan 8.360 nan 0.000 0.418 80 Q N 1.461 121.259 119.800 -0.004 0.000 2.112 80 Q HA -0.247 4.091 4.340 -0.004 0.000 0.206 80 Q C 1.593 177.611 176.000 0.030 0.000 0.987 80 Q CA 2.317 58.120 55.803 -0.000 0.000 0.858 80 Q CB -0.074 28.658 28.738 -0.010 0.000 0.905 80 Q HN 0.630 nan 8.270 nan 0.000 0.420 81 E N -1.090 119.140 120.200 0.051 0.000 2.472 81 E HA -0.150 4.198 4.350 -0.004 0.000 0.200 81 E C 0.324 177.004 176.600 0.134 0.000 1.046 81 E CA 1.004 57.452 56.400 0.080 0.000 0.871 81 E CB -0.032 29.719 29.700 0.084 0.000 0.806 81 E HN 0.345 nan 8.360 nan 0.000 0.533 82 D N 1.069 121.560 120.400 0.153 0.000 2.340 82 D HA 0.114 4.751 4.640 -0.004 0.000 0.220 82 D C 0.605 177.078 176.300 0.289 0.000 1.039 82 D CA 0.093 54.254 54.000 0.268 0.000 0.866 82 D CB 0.061 40.974 40.800 0.188 0.000 0.913 82 D HN 0.283 nan 8.370 nan 0.000 0.523 83 I N 0.927 121.599 120.570 0.171 0.000 2.775 83 I HA 0.208 4.375 4.170 -0.004 0.000 0.290 83 I C 1.342 177.552 176.117 0.154 0.000 1.203 83 I CA 0.710 62.102 61.300 0.154 0.000 1.433 83 I CB 0.454 38.502 38.000 0.079 0.000 1.354 83 I HN 0.026 nan 8.210 nan 0.000 0.579 84 G N 3.935 112.839 108.800 0.172 0.000 2.356 84 G HA2 0.154 4.111 3.960 -0.004 0.000 0.288 84 G HA3 0.154 4.111 3.960 -0.004 0.000 0.288 84 G C -1.219 173.717 174.900 0.059 0.000 1.302 84 G CA -0.823 44.306 45.100 0.049 0.000 0.887 84 G HN 0.443 nan 8.290 nan 0.000 0.521 85 T N 0.698 115.209 114.554 -0.072 0.000 2.797 85 T HA 0.627 4.974 4.350 -0.004 0.000 0.279 85 T C -1.368 173.192 174.700 -0.233 0.000 0.991 85 T CA 0.007 62.057 62.100 -0.084 0.000 0.979 85 T CB 0.996 69.804 68.868 -0.100 0.000 0.943 85 T HN 0.380 nan 8.240 nan 0.000 0.444 86 Y N 2.252 122.474 120.300 -0.131 0.000 2.328 86 Y HA 0.589 5.136 4.550 -0.004 0.000 0.337 86 Y C -0.460 175.467 175.900 0.045 0.000 0.966 86 Y CA -1.285 56.871 58.100 0.094 0.000 1.136 86 Y CB 0.861 39.422 38.460 0.168 0.000 1.170 86 Y HN 0.550 nan 8.280 nan 0.000 0.470 87 F N 2.457 122.720 119.950 0.521 0.000 2.495 87 F HA 0.558 5.083 4.527 -0.003 0.000 0.327 87 F C 0.210 176.214 175.800 0.341 0.000 1.103 87 F CA -1.195 57.046 58.000 0.402 0.000 0.949 87 F CB 1.071 40.244 39.000 0.288 0.000 1.142 87 F HN 0.532 nan 8.300 nan 0.000 0.457 88 c N 1.667 120.347 118.600 0.133 0.000 2.382 88 c HA 0.692 5.259 4.570 -0.004 0.000 0.363 88 c C -0.425 173.673 174.090 0.014 0.000 1.213 88 c CA -0.518 55.547 56.329 -0.440 0.000 2.363 88 c CB 1.027 42.896 42.510 -1.068 0.000 2.397 88 c HN 1.003 nan 8.230 nan 0.000 0.573 89 H N 1.757 120.652 119.070 -0.291 0.000 3.083 89 H HA 0.406 4.960 4.556 -0.004 0.000 0.339 89 H C -1.325 173.739 175.328 -0.440 0.000 1.020 89 H CA -0.149 55.693 56.048 -0.344 0.000 1.360 89 H CB 1.578 31.293 29.762 -0.079 0.000 1.811 89 H HN 0.927 nan 8.280 nan 0.000 0.493 90 Q N 3.412 122.815 119.800 -0.662 0.000 2.256 90 Q HA 0.228 4.565 4.340 -0.004 0.000 0.254 90 Q C -0.753 174.715 176.000 -0.886 0.000 0.916 90 Q CA -0.413 54.994 55.803 -0.660 0.000 0.932 90 Q CB 1.491 30.000 28.738 -0.383 0.000 1.207 90 Q HN 0.678 nan 8.270 nan 0.000 0.426 91 D N 1.337 121.237 120.400 -0.832 0.000 2.819 91 D HA 0.034 4.671 4.640 -0.004 0.000 0.326 91 D C 0.476 176.489 176.300 -0.479 0.000 1.408 91 D CA 0.189 53.589 54.000 -1.001 0.000 0.811 91 D CB -0.237 39.795 40.800 -1.279 0.000 1.148 91 D HN 0.665 nan 8.370 nan 0.000 0.457 92 T N -1.156 113.194 114.554 -0.341 0.000 2.665 92 T HA -0.194 4.154 4.350 -0.004 0.000 0.268 92 T C 0.816 175.360 174.700 -0.260 0.000 1.035 92 T CA 1.377 63.221 62.100 -0.427 0.000 1.151 92 T CB -0.426 68.290 68.868 -0.254 0.000 0.862 92 T HN 0.587 nan 8.240 nan 0.000 0.438 93 K N -0.627 119.764 120.400 -0.017 0.000 2.703 93 K HA 0.491 4.809 4.320 -0.004 0.000 0.285 93 K C -3.692 173.011 176.600 0.173 0.000 1.014 93 K CA -2.092 54.257 56.287 0.103 0.000 0.858 93 K CB 0.302 32.791 32.500 -0.017 0.000 1.467 93 K HN -0.199 nan 8.250 nan 0.000 0.383 94 P HA 0.099 nan 4.420 nan 0.000 0.266 94 P C -2.334 174.940 177.300 -0.044 0.000 1.195 94 P CA -0.466 62.549 63.100 -0.141 0.000 0.768 94 P CB -0.263 31.310 31.700 -0.212 0.000 0.838 95 P HA 0.194 nan 4.420 nan 0.000 0.286 95 P C -0.918 176.432 177.300 0.083 0.000 1.269 95 P CA -0.310 62.767 63.100 -0.038 0.000 0.787 95 P CB 0.392 32.083 31.700 -0.016 0.000 0.920 96 Y N 1.225 121.502 120.300 -0.039 0.000 2.397 96 Y HA 0.334 4.881 4.550 -0.004 0.000 0.335 96 Y C 1.585 177.414 175.900 -0.119 0.000 1.213 96 Y CA -0.349 57.700 58.100 -0.084 0.000 1.391 96 Y CB 0.047 38.511 38.460 0.008 0.000 1.293 96 Y HN 0.376 nan 8.280 nan 0.000 0.557 97 T N -0.242 114.280 114.554 -0.054 0.000 2.906 97 T HA 0.825 5.172 4.350 -0.004 0.000 0.295 97 T C -1.126 173.433 174.700 -0.235 0.000 1.075 97 T CA -0.897 61.170 62.100 -0.055 0.000 1.005 97 T CB 1.671 70.544 68.868 0.008 0.000 1.136 97 T HN 0.214 nan 8.240 nan 0.000 0.498 98 F N -0.344 119.660 119.950 0.089 0.000 2.588 98 F HA 0.700 5.224 4.527 -0.005 0.000 0.314 98 F C 1.000 176.855 175.800 0.092 0.000 1.069 98 F CA -0.803 57.251 58.000 0.090 0.000 0.931 98 F CB 2.081 41.098 39.000 0.027 0.000 1.260 98 F HN 1.030 nan 8.300 nan 0.000 0.465 99 G N -0.214 108.769 108.800 0.306 0.000 2.599 99 G HA2 0.354 4.312 3.960 -0.004 0.000 0.264 99 G HA3 0.354 4.312 3.960 -0.004 0.000 0.264 99 G C 0.534 175.659 174.900 0.375 0.000 1.200 99 G CA -0.155 45.095 45.100 0.250 0.000 0.896 99 G HN 0.752 nan 8.290 nan 0.000 0.536 100 S N -0.805 115.055 115.700 0.267 0.000 2.631 100 S HA 0.433 4.900 4.470 -0.004 0.000 0.217 100 S C 1.137 175.859 174.600 0.203 0.000 0.958 100 S CA 0.498 58.867 58.200 0.282 0.000 0.920 100 S CB -0.592 62.710 63.200 0.169 0.000 0.776 100 S HN 2.342 nan 8.310 nan 0.000 0.517 101 G N 0.017 108.825 108.800 0.013 0.000 2.721 101 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.686 101 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.686 101 G C -0.635 174.143 174.900 -0.203 0.000 1.236 101 G CA -0.558 44.208 45.100 -0.558 0.000 0.786 101 G HN 0.432 nan 8.290 nan 0.000 0.616 102 T N 2.225 116.702 114.554 -0.128 0.000 2.791 102 T HA 0.486 4.833 4.350 -0.004 0.000 0.288 102 T C 0.386 175.111 174.700 0.041 0.000 0.999 102 T CA -0.535 61.571 62.100 0.011 0.000 0.952 102 T CB 1.422 70.340 68.868 0.084 0.000 0.938 102 T HN 0.705 nan 8.240 nan 0.000 0.444 103 K N 3.467 123.885 120.400 0.030 0.000 2.312 103 K HA 0.396 4.713 4.320 -0.004 0.000 0.287 103 K C -0.750 175.916 176.600 0.110 0.000 1.062 103 K CA -0.695 55.636 56.287 0.072 0.000 0.934 103 K CB 0.341 32.872 32.500 0.052 0.000 1.027 103 K HN 0.305 nan 8.250 nan 0.000 0.478 104 L N 4.489 125.818 121.223 0.176 0.000 2.280 104 L HA 0.338 4.676 4.340 -0.004 0.000 0.287 104 L C -0.665 176.289 176.870 0.141 0.000 1.023 104 L CA 0.088 55.016 54.840 0.147 0.000 0.819 104 L CB 1.263 43.424 42.059 0.170 0.000 1.212 104 L HN 0.729 nan 8.230 nan 0.000 0.420 105 E N 4.618 124.890 120.200 0.120 0.000 2.221 105 E HA 0.368 4.716 4.350 -0.004 0.000 0.268 105 E C -1.100 175.565 176.600 0.109 0.000 0.933 105 E CA -0.943 55.545 56.400 0.146 0.000 0.809 105 E CB 1.462 31.288 29.700 0.211 0.000 1.190 105 E HN 0.488 nan 8.360 nan 0.000 0.406 106 I N 3.481 124.100 120.570 0.082 0.000 2.371 106 I HA 0.174 4.341 4.170 -0.004 0.000 0.290 106 I C 0.503 176.620 176.117 0.000 0.000 1.028 106 I CA -0.173 61.131 61.300 0.008 0.000 1.345 106 I CB 0.770 38.734 38.000 -0.060 0.000 1.407 106 I HN 0.485 nan 8.210 nan 0.000 0.501 107 K N 6.949 127.343 120.400 -0.009 0.000 2.276 107 K HA 0.364 4.681 4.320 -0.004 0.000 0.283 107 K C -0.311 176.129 176.600 -0.266 0.000 1.044 107 K CA -0.431 55.843 56.287 -0.022 0.000 0.944 107 K CB 1.144 33.691 32.500 0.078 0.000 1.012 107 K HN 0.592 nan 8.250 nan 0.000 0.472 108 R N 1.901 122.021 120.500 -0.633 0.000 2.867 108 R HA 0.456 4.794 4.340 -0.004 0.000 0.268 108 R C -1.173 174.953 176.300 -0.289 0.000 1.014 108 R CA -0.842 54.888 56.100 -0.617 0.000 0.946 108 R CB 1.854 31.472 30.300 -1.136 0.000 1.208 108 R HN 0.779 nan 8.270 nan 0.000 0.477 109 A N 1.785 124.529 122.820 -0.127 0.000 2.498 109 A HA 0.089 4.407 4.320 -0.004 0.000 0.239 109 A C -0.545 177.116 177.584 0.128 0.000 1.068 109 A CA -0.030 52.016 52.037 0.015 0.000 0.766 109 A CB 0.031 19.038 19.000 0.011 0.000 1.003 109 A HN 0.619 nan 8.150 nan 0.000 0.497 110 D N 0.653 121.181 120.400 0.214 0.000 2.506 110 D HA 0.389 5.026 4.640 -0.004 0.000 0.234 110 D C 0.165 176.618 176.300 0.254 0.000 1.143 110 D CA 1.605 55.788 54.000 0.304 0.000 0.871 110 D CB 0.742 41.671 40.800 0.215 0.000 1.190 110 D HN 0.749 nan 8.370 nan 0.000 0.459 111 A N 1.213 124.233 122.820 0.334 0.000 2.381 111 A HA 0.663 4.980 4.320 -0.004 0.000 0.299 111 A C -0.331 177.393 177.584 0.233 0.000 1.049 111 A CA -0.699 51.480 52.037 0.237 0.000 0.715 111 A CB 1.415 20.536 19.000 0.201 0.000 1.222 111 A HN 0.550 nan 8.150 nan 0.000 0.428 112 A N 4.064 126.970 122.820 0.144 0.000 2.425 112 A HA 0.686 5.003 4.320 -0.004 0.000 0.249 112 A C -2.184 175.402 177.584 0.004 0.000 1.084 112 A CA -1.152 50.920 52.037 0.059 0.000 0.781 112 A CB -0.350 18.682 19.000 0.054 0.000 1.019 112 A HN 0.601 nan 8.150 nan 0.000 0.490 113 P HA 0.210 nan 4.420 nan 0.000 0.274 113 P C -0.484 176.776 177.300 -0.067 0.000 1.231 113 P CA 0.014 63.075 63.100 -0.064 0.000 0.790 113 P CB 0.633 32.154 31.700 -0.298 0.000 0.951 114 T N 1.534 116.057 114.554 -0.051 0.000 2.767 114 T HA 0.327 4.674 4.350 -0.004 0.000 0.288 114 T C 0.132 174.775 174.700 -0.096 0.000 0.963 114 T CA -0.331 61.737 62.100 -0.053 0.000 1.019 114 T CB 0.474 69.333 68.868 -0.016 0.000 0.923 114 T HN 0.089 nan 8.240 nan 0.000 0.468 115 V N 3.268 123.132 119.914 -0.083 0.000 2.483 115 V HA 0.627 4.744 4.120 -0.004 0.000 0.295 115 V C 0.071 176.135 176.094 -0.051 0.000 1.035 115 V CA -0.612 61.632 62.300 -0.093 0.000 0.896 115 V CB 1.897 33.647 31.823 -0.121 0.000 0.986 115 V HN 0.943 nan 8.190 nan 0.000 0.447 116 S N 4.160 119.851 115.700 -0.015 0.000 2.536 116 S HA 0.708 5.175 4.470 -0.004 0.000 0.287 116 S C -0.782 173.722 174.600 -0.159 0.000 1.101 116 S CA -0.433 57.700 58.200 -0.112 0.000 0.950 116 S CB 1.997 65.142 63.200 -0.091 0.000 1.056 116 S HN 0.671 nan 8.310 nan 0.000 0.481 117 I N 2.284 122.680 120.570 -0.291 0.000 2.569 117 I HA 0.611 4.779 4.170 -0.004 0.000 0.296 117 I C -1.917 173.985 176.117 -0.357 0.000 1.028 117 I CA -1.043 60.198 61.300 -0.099 0.000 1.082 117 I CB 1.032 39.132 38.000 0.168 0.000 1.264 117 I HN 0.558 nan 8.210 nan 0.000 0.429 118 F N 7.467 127.502 119.950 0.141 0.000 2.496 118 F HA 0.507 5.031 4.527 -0.004 0.000 0.341 118 F C -2.254 173.482 175.800 -0.108 0.000 1.134 118 F CA -2.179 55.809 58.000 -0.020 0.000 0.968 118 F CB 1.172 40.169 39.000 -0.005 0.000 1.205 118 F HN 0.244 nan 8.300 nan 0.000 0.436 119 P HA 0.150 nan 4.420 nan 0.000 0.270 119 P C -2.506 174.681 177.300 -0.188 0.000 1.223 119 P CA -1.032 61.797 63.100 -0.451 0.000 0.785 119 P CB 0.013 31.224 31.700 -0.815 0.000 0.923 120 P HA 0.007 nan 4.420 nan 0.000 0.267 120 P C -0.111 177.075 177.300 -0.190 0.000 1.200 120 P CA 0.199 63.129 63.100 -0.284 0.000 0.772 120 P CB 0.098 31.473 31.700 -0.542 0.000 0.855 121 S N 0.369 115.983 115.700 -0.143 0.000 2.592 121 S HA 0.109 4.577 4.470 -0.004 0.000 0.271 121 S C 1.512 176.059 174.600 -0.089 0.000 1.326 121 S CA 0.161 58.302 58.200 -0.099 0.000 1.024 121 S CB 0.489 63.637 63.200 -0.086 0.000 0.921 121 S HN 0.509 nan 8.310 nan 0.000 0.527 122 S N 1.062 116.729 115.700 -0.056 0.000 2.383 122 S HA -0.211 4.256 4.470 -0.004 0.000 0.229 122 S C 1.432 176.008 174.600 -0.040 0.000 1.030 122 S CA 1.265 59.443 58.200 -0.036 0.000 1.002 122 S CB -0.888 62.302 63.200 -0.018 0.000 0.829 122 S HN 0.825 nan 8.310 nan 0.000 0.467 123 E N 1.030 121.203 120.200 -0.046 0.000 2.049 123 E HA -0.255 4.092 4.350 -0.004 0.000 0.198 123 E C 2.414 178.983 176.600 -0.052 0.000 1.007 123 E CA 1.591 57.965 56.400 -0.044 0.000 0.809 123 E CB -0.282 29.390 29.700 -0.047 0.000 0.749 123 E HN 0.731 nan 8.360 nan 0.000 0.450 124 Q N 0.598 120.356 119.800 -0.071 0.000 2.050 124 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 124 Q C 2.392 178.346 176.000 -0.076 0.000 0.980 124 Q CA 0.967 56.722 55.803 -0.080 0.000 0.840 124 Q CB -0.022 28.651 28.738 -0.109 0.000 0.898 124 Q HN 0.280 nan 8.270 nan 0.000 0.424 125 L N -0.242 120.931 121.223 -0.084 0.000 2.012 125 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 125 L C 2.648 179.504 176.870 -0.023 0.000 1.073 125 L CA 1.682 56.486 54.840 -0.060 0.000 0.748 125 L CB -0.686 41.346 42.059 -0.044 0.000 0.891 125 L HN 0.303 nan 8.230 nan 0.000 0.431 126 T N -1.674 112.868 114.554 -0.020 0.000 2.977 126 T HA -0.113 4.234 4.350 -0.004 0.000 0.271 126 T C 1.766 176.459 174.700 -0.012 0.000 1.105 126 T CA 1.352 63.446 62.100 -0.010 0.000 1.116 126 T CB -0.026 68.837 68.868 -0.009 0.000 0.878 126 T HN 0.231 nan 8.240 nan 0.000 0.509 127 S N -0.693 114.994 115.700 -0.021 0.000 2.575 127 S HA 0.388 4.855 4.470 -0.004 0.000 0.215 127 S C 1.573 176.162 174.600 -0.018 0.000 0.966 127 S CA 0.526 58.713 58.200 -0.021 0.000 0.911 127 S CB 0.228 63.411 63.200 -0.028 0.000 0.780 127 S HN 0.785 nan 8.310 nan 0.000 0.514 128 G N 0.740 109.531 108.800 -0.016 0.000 2.213 128 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.226 128 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.226 128 G C 0.264 175.155 174.900 -0.014 0.000 0.992 128 G CA -0.303 44.792 45.100 -0.007 0.000 0.632 128 G HN 0.793 nan 8.290 nan 0.000 0.511 129 G N -0.531 108.248 108.800 -0.036 0.000 2.491 129 G HA2 0.869 4.826 3.960 -0.004 0.000 0.327 129 G HA3 0.869 4.826 3.960 -0.004 0.000 0.327 129 G C -0.366 174.473 174.900 -0.102 0.000 1.189 129 G CA 0.033 45.101 45.100 -0.053 0.000 0.956 129 G HN 1.640 nan 8.290 nan 0.000 0.491 130 A N 0.243 122.983 122.820 -0.133 0.000 2.429 130 A HA 0.714 5.032 4.320 -0.004 0.000 0.289 130 A C -0.407 177.036 177.584 -0.236 0.000 1.043 130 A CA -0.485 51.391 52.037 -0.267 0.000 0.722 130 A CB 1.397 20.158 19.000 -0.398 0.000 1.243 130 A HN 0.796 nan 8.150 nan 0.000 0.415 131 S N 0.936 116.495 115.700 -0.235 0.000 2.473 131 S HA 0.645 5.112 4.470 -0.004 0.000 0.307 131 S C -0.282 174.208 174.600 -0.183 0.000 1.094 131 S CA -0.575 57.513 58.200 -0.186 0.000 1.070 131 S CB 1.596 64.721 63.200 -0.125 0.000 1.019 131 S HN 0.698 nan 8.310 nan 0.000 0.480 132 V N 3.232 123.041 119.914 -0.175 0.000 2.435 132 V HA 0.546 4.664 4.120 -0.004 0.000 0.290 132 V C -0.326 175.839 176.094 0.117 0.000 1.030 132 V CA -0.684 61.605 62.300 -0.018 0.000 0.881 132 V CB 1.534 33.333 31.823 -0.041 0.000 0.983 132 V HN 0.672 nan 8.190 nan 0.000 0.445 133 V N 3.546 123.681 119.914 0.369 0.000 2.495 133 V HA 0.398 4.516 4.120 -0.004 0.000 0.298 133 V C -0.279 176.209 176.094 0.656 0.000 1.031 133 V CA -0.485 62.101 62.300 0.476 0.000 0.871 133 V CB 1.841 33.836 31.823 0.288 0.000 0.988 133 V HN 1.030 nan 8.190 nan 0.000 0.432 134 c N 6.525 125.488 118.600 0.604 0.000 2.298 134 c HA 0.716 5.284 4.570 -0.004 0.000 0.323 134 c C -0.698 173.586 174.090 0.323 0.000 1.284 134 c CA -0.661 55.848 56.329 0.299 0.000 1.577 134 c CB -0.085 42.345 42.510 -0.134 0.000 2.249 134 c HN 0.760 nan 8.230 nan 0.000 0.497 135 F N 7.107 127.147 119.950 0.150 0.000 2.467 135 F HA 0.767 5.291 4.527 -0.004 0.000 0.336 135 F C -1.227 174.614 175.800 0.068 0.000 1.123 135 F CA -1.166 56.920 58.000 0.143 0.000 0.964 135 F CB 1.048 40.222 39.000 0.291 0.000 1.136 135 F HN 0.366 nan 8.300 nan 0.000 0.447 136 L N 6.100 127.056 121.223 -0.445 0.000 2.298 136 L HA 0.412 4.750 4.340 -0.004 0.000 0.284 136 L C -0.527 176.058 176.870 -0.476 0.000 1.013 136 L CA -0.542 54.063 54.840 -0.391 0.000 0.824 136 L CB 1.026 42.885 42.059 -0.334 0.000 1.221 136 L HN 0.532 nan 8.230 nan 0.000 0.418 137 N N 3.297 121.735 118.700 -0.436 0.000 2.400 137 N HA 0.362 5.099 4.740 -0.004 0.000 0.288 137 N C -0.575 174.906 175.510 -0.048 0.000 1.024 137 N CA -0.260 52.552 53.050 -0.397 0.000 0.894 137 N CB 0.924 39.207 38.487 -0.339 0.000 1.173 137 N HN 0.425 nan 8.380 nan 0.000 0.487 138 N N 1.663 120.317 118.700 -0.078 0.000 2.708 138 N HA -0.213 4.524 4.740 -0.004 0.000 0.255 138 N C -1.195 174.336 175.510 0.035 0.000 1.046 138 N CA 0.812 53.831 53.050 -0.052 0.000 0.715 138 N CB -1.698 36.787 38.487 -0.004 0.000 0.895 138 N HN 0.483 nan 8.380 nan 0.000 0.545 139 F N -1.427 118.538 119.950 0.025 0.000 2.594 139 F HA 0.850 5.374 4.527 -0.004 0.000 0.335 139 F C -0.345 175.616 175.800 0.268 0.000 1.058 139 F CA -1.356 56.655 58.000 0.018 0.000 0.981 139 F CB 1.309 40.144 39.000 -0.276 0.000 1.289 139 F HN 0.028 nan 8.300 nan 0.000 0.490 140 Y N 1.592 122.132 120.300 0.401 0.000 2.480 140 Y HA 0.495 5.042 4.550 -0.004 0.000 0.329 140 Y C -2.952 173.271 175.900 0.537 0.000 1.127 140 Y CA -2.286 56.077 58.100 0.439 0.000 1.037 140 Y CB 2.463 41.070 38.460 0.246 0.000 1.320 140 Y HN 0.514 nan 8.280 nan 0.000 0.446 141 P HA 0.111 nan 4.420 nan 0.000 0.275 141 P C -0.052 177.226 177.300 -0.036 0.000 1.266 141 P CA -0.129 62.501 63.100 -0.782 0.000 0.793 141 P CB 1.316 32.669 31.700 -0.578 0.000 1.074 142 K N -0.108 120.090 120.400 -0.337 0.000 2.103 142 K HA -0.168 4.150 4.320 -0.004 0.000 0.207 142 K C 0.411 177.079 176.600 0.112 0.000 1.048 142 K CA 1.107 57.180 56.287 -0.356 0.000 0.930 142 K CB -0.541 31.304 32.500 -1.092 0.000 0.716 142 K HN 0.428 nan 8.250 nan 0.000 0.444 143 D N 0.769 121.146 120.400 -0.038 0.000 2.434 143 D HA 0.105 4.742 4.640 -0.004 0.000 0.252 143 D C -0.832 175.576 176.300 0.180 0.000 1.185 143 D CA 0.603 54.609 54.000 0.011 0.000 0.886 143 D CB 0.263 41.011 40.800 -0.088 0.000 1.148 143 D HN 0.216 nan 8.370 nan 0.000 0.483 144 I N 2.654 123.375 120.570 0.251 0.000 2.785 144 I HA 0.262 4.429 4.170 -0.004 0.000 0.293 144 I C -1.677 174.529 176.117 0.149 0.000 1.446 144 I CA -0.790 60.602 61.300 0.153 0.000 1.028 144 I CB 1.552 39.475 38.000 -0.128 0.000 1.349 144 I HN 0.557 nan 8.210 nan 0.000 0.438 145 N N 5.706 124.425 118.700 0.031 0.000 2.272 145 N HA 0.756 5.493 4.740 -0.004 0.000 0.305 145 N C -1.960 173.506 175.510 -0.073 0.000 1.103 145 N CA -0.714 52.348 53.050 0.020 0.000 0.791 145 N CB 2.405 40.910 38.487 0.030 0.000 1.356 145 N HN 0.187 nan 8.380 nan 0.000 0.486 146 V N 0.658 120.522 119.914 -0.082 0.000 2.444 146 V HA 0.398 4.515 4.120 -0.004 0.000 0.294 146 V C -0.291 175.714 176.094 -0.148 0.000 1.022 146 V CA -0.743 61.446 62.300 -0.187 0.000 0.850 146 V CB 1.262 32.937 31.823 -0.247 0.000 0.992 146 V HN 0.740 nan 8.190 nan 0.000 0.426 147 K N 3.781 124.068 120.400 -0.188 0.000 2.206 147 K HA 0.438 4.755 4.320 -0.004 0.000 0.264 147 K C -1.556 174.939 176.600 -0.176 0.000 0.967 147 K CA -0.547 55.681 56.287 -0.098 0.000 0.844 147 K CB 1.210 33.675 32.500 -0.057 0.000 1.099 147 K HN 0.632 nan 8.250 nan 0.000 0.441 148 W N 3.500 124.800 121.300 0.000 0.000 2.469 148 W HA 0.357 5.014 4.660 -0.004 0.000 0.320 148 W C -0.157 176.345 176.519 -0.028 0.000 1.086 148 W CA -0.587 56.760 57.345 0.003 0.000 1.211 148 W CB 1.394 30.872 29.460 0.030 0.000 1.298 148 W HN 0.259 nan 8.180 nan 0.000 0.525 149 K N 4.207 124.737 120.400 0.218 0.000 2.345 149 K HA 0.564 4.882 4.320 -0.004 0.000 0.255 149 K C -0.928 175.662 176.600 -0.017 0.000 0.934 149 K CA -0.789 55.534 56.287 0.059 0.000 0.801 149 K CB 2.038 34.529 32.500 -0.015 0.000 1.137 149 K HN 0.345 nan 8.250 nan 0.000 0.424 150 I N 2.776 123.254 120.570 -0.153 0.000 2.382 150 I HA 0.092 4.259 4.170 -0.004 0.000 0.286 150 I C -0.524 175.332 176.117 -0.436 0.000 1.002 150 I CA -0.511 60.538 61.300 -0.418 0.000 1.135 150 I CB 1.525 39.247 38.000 -0.464 0.000 1.288 150 I HN 0.672 nan 8.210 nan 0.000 0.448 151 D N 5.582 125.717 120.400 -0.441 0.000 2.686 151 D HA -0.201 4.437 4.640 -0.004 0.000 0.235 151 D C 1.199 177.399 176.300 -0.167 0.000 1.160 151 D CA 1.731 55.580 54.000 -0.252 0.000 0.645 151 D CB -0.787 39.923 40.800 -0.150 0.000 1.039 151 D HN 1.127 nan 8.370 nan 0.000 0.423 152 G N -1.584 107.125 108.800 -0.152 0.000 2.212 152 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.266 152 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.266 152 G C 0.444 175.297 174.900 -0.078 0.000 0.978 152 G CA 0.558 45.601 45.100 -0.095 0.000 0.632 152 G HN 0.602 nan 8.290 nan 0.000 0.537 153 S N 0.418 116.058 115.700 -0.101 0.000 2.489 153 S HA 0.501 4.968 4.470 -0.004 0.000 0.291 153 S C 0.076 174.645 174.600 -0.051 0.000 1.151 153 S CA -0.537 57.619 58.200 -0.073 0.000 1.082 153 S CB 2.033 65.181 63.200 -0.087 0.000 1.019 153 S HN 0.467 nan 8.310 nan 0.000 0.492 154 E N 2.025 122.215 120.200 -0.016 0.000 2.414 154 E HA 0.060 4.408 4.350 -0.004 0.000 0.263 154 E C -0.116 176.499 176.600 0.026 0.000 1.000 154 E CA 0.144 56.556 56.400 0.021 0.000 0.914 154 E CB 0.523 30.238 29.700 0.024 0.000 0.948 154 E HN 0.375 nan 8.360 nan 0.000 0.444 155 R N 3.518 124.061 120.500 0.072 0.000 2.513 155 R HA 0.138 4.476 4.340 -0.004 0.000 0.301 155 R C 0.271 176.630 176.300 0.099 0.000 0.968 155 R CA -0.200 55.934 56.100 0.056 0.000 0.872 155 R CB 0.905 31.216 30.300 0.018 0.000 1.177 155 R HN 0.675 nan 8.270 nan 0.000 0.444 156 Q N 1.118 120.959 119.800 0.068 0.000 2.423 156 Q HA 0.145 4.482 4.340 -0.004 0.000 0.231 156 Q C -0.253 175.780 176.000 0.055 0.000 0.894 156 Q CA 0.019 55.872 55.803 0.083 0.000 0.938 156 Q CB 0.517 29.295 28.738 0.068 0.000 1.079 156 Q HN 0.487 nan 8.270 nan 0.000 0.552 157 N N 0.634 119.352 118.700 0.029 0.000 2.513 157 N HA 0.179 4.916 4.740 -0.004 0.000 0.268 157 N C 0.610 176.114 175.510 -0.010 0.000 1.180 157 N CA 1.166 54.226 53.050 0.015 0.000 0.948 157 N CB 0.953 39.447 38.487 0.013 0.000 1.083 157 N HN 0.392 nan 8.380 nan 0.000 0.455 158 G N -0.264 108.530 108.800 -0.009 0.000 2.143 158 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.248 158 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.248 158 G C -0.358 174.506 174.900 -0.060 0.000 0.991 158 G CA 0.138 45.218 45.100 -0.033 0.000 0.689 158 G HN 0.461 nan 8.290 nan 0.000 0.522 159 V N 0.869 120.770 119.914 -0.022 0.000 2.394 159 V HA 0.706 4.824 4.120 -0.004 0.000 0.282 159 V C 0.413 176.546 176.094 0.064 0.000 1.031 159 V CA -0.621 61.682 62.300 0.005 0.000 0.881 159 V CB 1.848 33.728 31.823 0.095 0.000 0.982 159 V HN 0.451 nan 8.190 nan 0.000 0.451 160 L N 5.614 126.881 121.223 0.074 0.000 2.343 160 L HA 0.648 4.986 4.340 -0.004 0.000 0.278 160 L C -0.678 176.258 176.870 0.110 0.000 0.996 160 L CA -0.299 54.593 54.840 0.086 0.000 0.831 160 L CB 1.345 43.438 42.059 0.056 0.000 1.232 160 L HN 0.568 nan 8.230 nan 0.000 0.413 161 N N 2.912 121.685 118.700 0.122 0.000 2.399 161 N HA 0.524 5.261 4.740 -0.004 0.000 0.295 161 N C -1.290 174.286 175.510 0.110 0.000 1.048 161 N CA -0.386 52.703 53.050 0.064 0.000 0.886 161 N CB 2.112 40.643 38.487 0.073 0.000 1.185 161 N HN 0.505 nan 8.380 nan 0.000 0.487 162 S N 0.792 116.484 115.700 -0.013 0.000 2.537 162 S HA 0.546 5.013 4.470 -0.004 0.000 0.270 162 S C -1.640 173.004 174.600 0.074 0.000 1.142 162 S CA -0.728 57.578 58.200 0.176 0.000 0.870 162 S CB 0.868 64.165 63.200 0.160 0.000 1.112 162 S HN 0.400 nan 8.310 nan 0.000 0.466 163 W N 2.596 123.985 121.300 0.150 0.000 2.578 163 W HA 0.365 5.022 4.660 -0.005 0.000 0.346 163 W C 0.676 177.300 176.519 0.174 0.000 1.075 163 W CA -0.725 56.727 57.345 0.178 0.000 1.233 163 W CB 1.688 31.233 29.460 0.142 0.000 1.358 163 W HN 0.792 nan 8.180 nan 0.000 0.574 164 T N -1.084 113.705 114.554 0.393 0.000 2.788 164 T HA 0.098 4.445 4.350 -0.004 0.000 0.287 164 T C 0.092 174.994 174.700 0.337 0.000 1.007 164 T CA -0.650 61.624 62.100 0.290 0.000 1.005 164 T CB 1.003 69.996 68.868 0.208 0.000 1.012 164 T HN 0.180 nan 8.240 nan 0.000 0.530 165 D N 0.875 121.404 120.400 0.215 0.000 2.382 165 D HA 0.068 4.705 4.640 -0.004 0.000 0.240 165 D C 0.454 176.782 176.300 0.047 0.000 1.146 165 D CA -0.065 54.043 54.000 0.180 0.000 0.897 165 D CB 0.487 41.352 40.800 0.108 0.000 1.197 165 D HN 0.675 nan 8.370 nan 0.000 0.432 166 Q N 1.047 120.787 119.800 -0.100 0.000 2.283 166 Q HA -0.099 4.239 4.340 -0.004 0.000 0.301 166 Q C -0.580 175.264 176.000 -0.259 0.000 1.063 166 Q CA 0.054 55.528 55.803 -0.550 0.000 0.952 166 Q CB 0.409 28.861 28.738 -0.476 0.000 1.166 166 Q HN 0.275 nan 8.270 nan 0.000 0.381 167 D N 1.539 121.774 120.400 -0.274 0.000 2.472 167 D HA -0.063 4.574 4.640 -0.004 0.000 0.248 167 D C 0.931 177.172 176.300 -0.099 0.000 1.174 167 D CA 0.712 54.630 54.000 -0.136 0.000 0.883 167 D CB 0.776 41.505 40.800 -0.118 0.000 1.149 167 D HN 0.594 nan 8.370 nan 0.000 0.488 168 S N 3.687 119.356 115.700 -0.051 0.000 2.442 168 S HA -0.160 4.307 4.470 -0.004 0.000 0.236 168 S C 1.468 176.051 174.600 -0.028 0.000 1.007 168 S CA 0.652 58.835 58.200 -0.028 0.000 0.965 168 S CB 0.015 63.212 63.200 -0.005 0.000 0.773 168 S HN 0.401 nan 8.310 nan 0.000 0.504 169 K N 1.245 121.625 120.400 -0.035 0.000 2.262 169 K HA 0.102 4.419 4.320 -0.004 0.000 0.200 169 K C 1.198 177.771 176.600 -0.044 0.000 1.058 169 K CA 1.343 57.613 56.287 -0.029 0.000 0.974 169 K CB -0.189 32.300 32.500 -0.018 0.000 0.910 169 K HN 0.670 nan 8.250 nan 0.000 0.484 170 D N -1.058 119.306 120.400 -0.060 0.000 2.500 170 D HA 0.069 4.706 4.640 -0.004 0.000 0.217 170 D C -0.240 175.992 176.300 -0.113 0.000 1.159 170 D CA 0.091 54.048 54.000 -0.071 0.000 0.828 170 D CB 0.520 41.290 40.800 -0.050 0.000 1.039 170 D HN -0.104 nan 8.370 nan 0.000 0.512 171 S N -0.634 114.981 115.700 -0.142 0.000 3.261 171 S HA -0.179 4.288 4.470 -0.004 0.000 0.287 171 S C 0.652 175.109 174.600 -0.239 0.000 1.281 171 S CA 1.132 59.209 58.200 -0.205 0.000 1.053 171 S CB -2.615 60.456 63.200 -0.215 0.000 1.251 171 S HN 0.837 nan 8.310 nan 0.000 0.659 172 T N -0.892 113.546 114.554 -0.194 0.000 2.816 172 T HA 0.668 5.016 4.350 -0.004 0.000 0.282 172 T C -0.193 174.282 174.700 -0.374 0.000 0.993 172 T CA -0.378 61.633 62.100 -0.147 0.000 0.994 172 T CB 0.742 69.561 68.868 -0.082 0.000 1.025 172 T HN 0.200 nan 8.240 nan 0.000 0.529 173 Y N -0.669 119.438 120.300 -0.320 0.000 2.549 173 Y HA 0.620 5.167 4.550 -0.005 0.000 0.339 173 Y C 0.533 175.968 175.900 -0.774 0.000 1.053 173 Y CA -0.802 57.020 58.100 -0.464 0.000 1.105 173 Y CB 2.590 40.763 38.460 -0.479 0.000 1.258 173 Y HN 0.778 nan 8.280 nan 0.000 0.478 174 S N 2.266 117.859 115.700 -0.178 0.000 2.599 174 S HA 0.830 5.297 4.470 -0.004 0.000 0.294 174 S C -1.129 173.526 174.600 0.091 0.000 1.094 174 S CA -0.836 57.304 58.200 -0.100 0.000 0.931 174 S CB 1.786 64.996 63.200 0.017 0.000 1.093 174 S HN 0.577 nan 8.310 nan 0.000 0.488 175 M N 0.046 119.690 119.600 0.073 0.000 2.569 175 M HA 0.799 5.277 4.480 -0.004 0.000 0.279 175 M C -1.051 175.274 176.300 0.041 0.000 1.253 175 M CA -0.583 54.636 55.300 -0.134 0.000 0.867 175 M CB 1.772 33.861 32.600 -0.851 0.000 1.727 175 M HN 0.477 nan 8.290 nan 0.000 0.467 176 S N 0.344 116.070 115.700 0.044 0.000 2.542 176 S HA 0.878 5.345 4.470 -0.004 0.000 0.293 176 S C -0.955 173.680 174.600 0.058 0.000 1.089 176 S CA -0.595 57.708 58.200 0.171 0.000 0.961 176 S CB 1.806 65.153 63.200 0.246 0.000 1.062 176 S HN 1.030 nan 8.310 nan 0.000 0.483 177 S N 1.208 117.010 115.700 0.169 0.000 2.552 177 S HA 0.663 5.131 4.470 -0.004 0.000 0.314 177 S C -0.987 173.870 174.600 0.428 0.000 1.099 177 S CA -0.419 57.946 58.200 0.275 0.000 1.070 177 S CB 0.864 64.256 63.200 0.320 0.000 0.998 177 S HN 0.797 nan 8.310 nan 0.000 0.474 178 T N 5.363 120.067 114.554 0.249 0.000 2.791 178 T HA 0.418 4.765 4.350 -0.004 0.000 0.288 178 T C -0.797 173.851 174.700 -0.087 0.000 0.999 178 T CA -0.394 61.769 62.100 0.105 0.000 0.952 178 T CB 0.910 69.805 68.868 0.045 0.000 0.938 178 T HN 0.541 nan 8.240 nan 0.000 0.444 179 L N 4.290 125.287 121.223 -0.378 0.000 2.257 179 L HA 0.573 4.911 4.340 -0.004 0.000 0.290 179 L C -0.213 176.466 176.870 -0.319 0.000 1.044 179 L CA 0.218 54.709 54.840 -0.581 0.000 0.810 179 L CB 0.876 42.152 42.059 -1.304 0.000 1.193 179 L HN 0.527 nan 8.230 nan 0.000 0.425 180 T N 6.759 121.196 114.554 -0.195 0.000 2.794 180 T HA 0.735 5.082 4.350 -0.004 0.000 0.280 180 T C -0.380 174.271 174.700 -0.081 0.000 0.987 180 T CA -0.287 61.739 62.100 -0.123 0.000 0.993 180 T CB 0.847 69.667 68.868 -0.080 0.000 0.939 180 T HN 0.514 nan 8.240 nan 0.000 0.449 181 L N 1.397 122.587 121.223 -0.056 0.000 2.403 181 L HA 0.666 5.003 4.340 -0.004 0.000 0.253 181 L C 0.666 177.543 176.870 0.011 0.000 1.045 181 L CA -1.483 53.363 54.840 0.009 0.000 0.845 181 L CB 1.740 43.853 42.059 0.089 0.000 1.447 181 L HN 0.611 nan 8.230 nan 0.000 0.411 182 T N -3.197 111.383 114.554 0.043 0.000 2.860 182 T HA 0.141 4.489 4.350 -0.004 0.000 0.299 182 T C 0.825 175.572 174.700 0.077 0.000 1.045 182 T CA -0.402 61.722 62.100 0.040 0.000 1.071 182 T CB 1.323 70.217 68.868 0.043 0.000 0.985 182 T HN 0.774 nan 8.240 nan 0.000 0.537 183 K N 0.489 120.924 120.400 0.059 0.000 2.063 183 K HA -0.190 4.127 4.320 -0.004 0.000 0.208 183 K C 1.443 178.136 176.600 0.156 0.000 1.048 183 K CA 1.866 58.218 56.287 0.108 0.000 0.928 183 K CB -0.301 32.237 32.500 0.063 0.000 0.713 183 K HN 0.635 nan 8.250 nan 0.000 0.442 184 D N 0.760 121.217 120.400 0.095 0.000 2.117 184 D HA -0.145 4.492 4.640 -0.004 0.000 0.197 184 D C 1.759 178.107 176.300 0.081 0.000 0.987 184 D CA 1.188 55.231 54.000 0.072 0.000 0.829 184 D CB -0.050 40.776 40.800 0.042 0.000 0.961 184 D HN 0.366 nan 8.370 nan 0.000 0.460 185 E N -0.612 119.655 120.200 0.112 0.000 2.051 185 E HA -0.200 4.148 4.350 -0.004 0.000 0.192 185 E C 1.967 178.715 176.600 0.247 0.000 0.991 185 E CA 0.638 57.128 56.400 0.150 0.000 0.799 185 E CB -0.193 29.604 29.700 0.161 0.000 0.748 185 E HN 0.317 nan 8.360 nan 0.000 0.449 186 Y N 1.891 122.277 120.300 0.144 0.000 2.165 186 Y HA -0.228 4.320 4.550 -0.004 0.000 0.286 186 Y C 1.615 177.645 175.900 0.217 0.000 1.155 186 Y CA 1.763 59.981 58.100 0.195 0.000 1.164 186 Y CB 0.063 38.548 38.460 0.043 0.000 0.978 186 Y HN 0.002 nan 8.280 nan 0.000 0.513 187 E N -0.449 119.791 120.200 0.067 0.000 2.481 187 E HA -0.055 4.292 4.350 -0.004 0.000 0.195 187 E C 1.854 178.402 176.600 -0.087 0.000 1.047 187 E CA 0.063 56.435 56.400 -0.048 0.000 0.867 187 E CB -0.000 29.727 29.700 0.045 0.000 0.858 187 E HN 0.498 nan 8.360 nan 0.000 0.513 188 R N 0.191 120.615 120.500 -0.126 0.000 2.299 188 R HA 0.063 4.400 4.340 -0.004 0.000 0.197 188 R C 0.379 176.343 176.300 -0.560 0.000 0.971 188 R CA 0.486 56.394 56.100 -0.320 0.000 1.030 188 R CB 0.281 30.354 30.300 -0.378 0.000 0.932 188 R HN 0.155 nan 8.270 nan 0.000 0.477 189 H N -1.889 117.147 119.070 -0.057 0.000 2.894 189 H HA 0.143 4.696 4.556 -0.004 0.000 0.368 189 H C -0.011 175.233 175.328 -0.139 0.000 1.181 189 H CA -0.673 55.297 56.048 -0.131 0.000 1.146 189 H CB 1.985 31.614 29.762 -0.221 0.000 1.839 189 H HN -0.139 nan 8.280 nan 0.000 0.557 190 N N -0.129 118.533 118.700 -0.063 0.000 2.684 190 N HA -0.076 4.661 4.740 -0.004 0.000 0.220 190 N C 0.030 175.460 175.510 -0.133 0.000 1.037 190 N CA 0.271 53.290 53.050 -0.052 0.000 0.975 190 N CB 0.560 39.025 38.487 -0.037 0.000 1.426 190 N HN 0.332 nan 8.380 nan 0.000 0.450 191 S N -0.288 115.232 115.700 -0.300 0.000 2.475 191 S HA 0.339 4.806 4.470 -0.004 0.000 0.281 191 S C -1.508 172.702 174.600 -0.649 0.000 1.198 191 S CA -0.483 57.517 58.200 -0.333 0.000 1.063 191 S CB -0.203 62.871 63.200 -0.211 0.000 0.972 191 S HN 0.252 nan 8.310 nan 0.000 0.486 192 Y N 2.800 122.840 120.300 -0.434 0.000 2.331 192 Y HA 0.427 4.974 4.550 -0.004 0.000 0.334 192 Y C 0.416 176.198 175.900 -0.197 0.000 0.960 192 Y CA -0.631 57.253 58.100 -0.359 0.000 1.130 192 Y CB 2.262 40.333 38.460 -0.648 0.000 1.164 192 Y HN 0.521 nan 8.280 nan 0.000 0.458 193 T N 3.048 117.675 114.554 0.121 0.000 2.881 193 T HA 0.458 4.806 4.350 -0.004 0.000 0.290 193 T C -0.916 173.749 174.700 -0.059 0.000 1.000 193 T CA -0.710 61.406 62.100 0.026 0.000 0.978 193 T CB 0.429 69.273 68.868 -0.040 0.000 0.997 193 T HN 0.749 nan 8.240 nan 0.000 0.443 194 c N 2.302 120.714 118.600 -0.314 0.000 2.417 194 c HA 0.816 5.383 4.570 -0.004 0.000 0.324 194 c C -0.347 173.519 174.090 -0.373 0.000 1.240 194 c CA -0.891 55.038 56.329 -0.667 0.000 1.632 194 c CB 0.433 42.209 42.510 -1.224 0.000 2.241 194 c HN 0.898 nan 8.230 nan 0.000 0.499 195 E N 1.866 121.866 120.200 -0.332 0.000 2.165 195 E HA 0.570 4.917 4.350 -0.004 0.000 0.266 195 E C -0.625 175.847 176.600 -0.214 0.000 0.889 195 E CA -0.322 55.951 56.400 -0.212 0.000 0.756 195 E CB 2.051 31.666 29.700 -0.141 0.000 1.131 195 E HN 0.941 nan 8.360 nan 0.000 0.411 196 A N 3.020 125.725 122.820 -0.192 0.000 2.249 196 A HA 0.413 4.730 4.320 -0.004 0.000 0.314 196 A C -0.164 177.344 177.584 -0.128 0.000 1.290 196 A CA -0.490 51.431 52.037 -0.192 0.000 0.893 196 A CB 0.588 19.445 19.000 -0.239 0.000 1.165 196 A HN 0.463 nan 8.150 nan 0.000 0.530 197 T N 3.499 117.995 114.554 -0.097 0.000 2.767 197 T HA 0.475 4.822 4.350 -0.004 0.000 0.284 197 T C -0.430 174.271 174.700 0.001 0.000 0.973 197 T CA 0.036 62.109 62.100 -0.046 0.000 0.996 197 T CB 0.212 69.055 68.868 -0.042 0.000 0.927 197 T HN 0.728 nan 8.240 nan 0.000 0.456 198 H N 1.806 120.809 119.070 -0.112 0.000 2.980 198 H HA 0.257 4.810 4.556 -0.004 0.000 0.367 198 H C 0.707 176.001 175.328 -0.055 0.000 1.206 198 H CA -0.811 55.173 56.048 -0.106 0.000 1.126 198 H CB 1.856 31.530 29.762 -0.148 0.000 1.838 198 H HN 0.626 nan 8.280 nan 0.000 0.552 199 K N 0.097 120.188 120.400 -0.516 0.000 2.362 199 K HA -0.085 4.233 4.320 -0.004 0.000 0.200 199 K C 1.208 177.730 176.600 -0.130 0.000 1.046 199 K CA 1.893 58.008 56.287 -0.287 0.000 0.952 199 K CB -0.096 32.221 32.500 -0.305 0.000 0.753 199 K HN 0.480 nan 8.250 nan 0.000 0.466 200 T N -2.503 112.036 114.554 -0.026 0.000 3.007 200 T HA -0.026 4.321 4.350 -0.004 0.000 0.270 200 T C 0.788 175.527 174.700 0.066 0.000 1.107 200 T CA 0.408 62.574 62.100 0.110 0.000 1.118 200 T CB 0.035 69.069 68.868 0.276 0.000 0.889 200 T HN 0.160 nan 8.240 nan 0.000 0.506 201 S N -0.782 114.944 115.700 0.043 0.000 2.546 201 S HA 0.449 4.916 4.470 -0.004 0.000 0.272 201 S C 0.651 175.250 174.600 -0.001 0.000 1.140 201 S CA -0.271 57.941 58.200 0.020 0.000 0.920 201 S CB 1.818 65.031 63.200 0.021 0.000 1.083 201 S HN 0.185 nan 8.310 nan 0.000 0.476 202 T N 2.055 116.605 114.554 -0.007 0.000 3.035 202 T HA 0.102 4.449 4.350 -0.004 0.000 0.268 202 T C 0.704 175.394 174.700 -0.016 0.000 1.109 202 T CA 1.194 63.285 62.100 -0.014 0.000 1.119 202 T CB -0.432 68.428 68.868 -0.013 0.000 0.900 202 T HN 0.726 nan 8.240 nan 0.000 0.503 203 S N 2.014 117.705 115.700 -0.014 0.000 2.508 203 S HA 0.660 5.128 4.470 -0.004 0.000 0.284 203 S C -2.975 171.609 174.600 -0.026 0.000 1.192 203 S CA -1.540 56.648 58.200 -0.020 0.000 1.070 203 S CB 1.339 64.529 63.200 -0.017 0.000 1.004 203 S HN 0.111 nan 8.310 nan 0.000 0.493 204 P HA 0.312 nan 4.420 nan 0.000 0.276 204 P C -0.675 176.590 177.300 -0.058 0.000 1.230 204 P CA -0.408 62.660 63.100 -0.052 0.000 0.776 204 P CB 0.247 31.910 31.700 -0.062 0.000 0.888 205 I N 2.638 123.164 120.570 -0.074 0.000 2.452 205 I HA 0.106 4.273 4.170 -0.004 0.000 0.287 205 I C -0.013 176.046 176.117 -0.098 0.000 1.079 205 I CA -0.277 60.975 61.300 -0.079 0.000 1.387 205 I CB 0.482 38.426 38.000 -0.092 0.000 1.404 205 I HN -0.009 nan 8.210 nan 0.000 0.522 206 V N 7.456 127.322 119.914 -0.079 0.000 2.417 206 V HA 0.432 4.549 4.120 -0.004 0.000 0.291 206 V C 0.031 176.084 176.094 -0.069 0.000 1.024 206 V CA -0.786 61.464 62.300 -0.084 0.000 0.861 206 V CB 1.513 33.297 31.823 -0.065 0.000 0.985 206 V HN 0.551 nan 8.190 nan 0.000 0.436 207 K N 2.572 122.923 120.400 -0.081 0.000 2.324 207 K HA 0.792 5.110 4.320 -0.004 0.000 0.253 207 K C -0.682 175.919 176.600 0.001 0.000 0.932 207 K CA -0.390 55.875 56.287 -0.037 0.000 0.799 207 K CB 2.243 34.715 32.500 -0.046 0.000 1.154 207 K HN 0.679 nan 8.250 nan 0.000 0.425 208 S N 2.130 117.867 115.700 0.062 0.000 2.556 208 S HA 0.810 5.277 4.470 -0.004 0.000 0.271 208 S C -1.660 173.068 174.600 0.213 0.000 1.135 208 S CA -0.776 57.474 58.200 0.083 0.000 0.858 208 S CB 0.651 63.856 63.200 0.009 0.000 1.114 208 S HN 0.450 nan 8.310 nan 0.000 0.468 209 F N 1.167 121.198 119.950 0.135 0.000 2.629 209 F HA 0.775 5.299 4.527 -0.004 0.000 0.316 209 F C -0.965 174.937 175.800 0.169 0.000 1.081 209 F CA -1.063 57.015 58.000 0.130 0.000 0.954 209 F CB 0.948 40.027 39.000 0.131 0.000 1.337 209 F HN 0.376 nan 8.300 nan 0.000 0.474 210 N N 1.433 120.306 118.700 0.289 0.000 2.392 210 N HA 0.329 5.066 4.740 -0.004 0.000 0.283 210 N C 0.548 176.270 175.510 0.353 0.000 1.003 210 N CA -0.743 52.417 53.050 0.183 0.000 0.892 210 N CB 2.201 40.750 38.487 0.102 0.000 1.193 210 N HN 0.809 nan 8.380 nan 0.000 0.487 211 R N 1.620 122.308 120.500 0.313 0.000 2.159 211 R HA -0.053 4.285 4.340 -0.004 0.000 0.237 211 R C 0.060 176.467 176.300 0.178 0.000 1.131 211 R CA 1.164 57.441 56.100 0.295 0.000 0.982 211 R CB 0.107 30.451 30.300 0.074 0.000 0.868 211 R HN 0.422 nan 8.270 nan 0.000 0.453 212 N N 1.522 120.297 118.700 0.123 0.000 2.627 212 N HA -0.096 4.641 4.740 -0.004 0.000 0.196 212 N C -0.410 175.158 175.510 0.097 0.000 1.268 212 N CA 0.739 53.841 53.050 0.086 0.000 0.904 212 N CB 0.010 38.530 38.487 0.055 0.000 1.016 212 N HN 0.292 nan 8.380 nan 0.000 0.448 213 E N -1.855 118.429 120.200 0.140 0.000 3.065 213 E HA -0.248 4.100 4.350 -0.004 0.000 0.277 213 E C -0.332 176.327 176.600 0.098 0.000 1.008 213 E CA 0.558 57.032 56.400 0.123 0.000 0.864 213 E CB -1.504 28.247 29.700 0.085 0.000 1.439 213 E HN 0.431 nan 8.360 nan 0.000 0.445 214 C N 0.000 119.358 119.300 0.097 0.000 2.653 214 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 214 C CA 0.000 59.061 59.018 0.071 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568