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 1q18_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKYALVGDVG GTNARLALCD IASGEISQAK TYSGLDYPSL EAVIRVYLEE DATA SEQUENCE HKVEVKDGCI AIACPITGDW VAXTNHTWAF SIAEXKKNLG FSHLEIINDF DATA SEQUENCE TAVSXAIPXL KKEHLIQFGG AEPVEGKPIA VYGAGTGLGV AHLVHVDKRW DATA SEQUENCE VSLPGEGGHV DFAPNSEEEA IILEILRAEI GHVSAERVLS GPGLVNLYRA DATA SEQUENCE IVKADNRLPE NLKPKDITER ALADSCTDCR RALSLFCVIX GRFGGNLALN DATA SEQUENCE LGTFGGVFIA GGIVPRFLEF FKASGFRAAF EDKGRFKEYV HDIPVYLIVH DATA SEQUENCE DNPGLLGSGA HLRQTLGHIL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.644 174.700 -0.093 0.000 1.109 2 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 3 K N 1.550 121.852 120.400 -0.164 0.000 2.116 3 K HA 0.169 4.485 4.320 -0.007 0.000 0.203 3 K C -0.372 175.997 176.600 -0.385 0.000 1.052 3 K CA 0.615 56.691 56.287 -0.351 0.000 0.952 3 K CB 0.242 32.383 32.500 -0.599 0.000 0.729 3 K HN 0.681 nan 8.250 nan 0.000 0.446 4 Y N -0.438 119.841 120.300 -0.036 0.000 2.509 4 Y HA 0.575 5.121 4.550 -0.007 0.000 0.341 4 Y C -0.188 175.668 175.900 -0.074 0.000 1.038 4 Y CA -1.396 56.678 58.100 -0.042 0.000 1.089 4 Y CB 2.122 40.575 38.460 -0.013 0.000 1.241 4 Y HN -0.006 nan 8.280 nan 0.000 0.468 5 A N 2.507 125.391 122.820 0.107 0.000 2.350 5 A HA 0.669 4.985 4.320 -0.007 0.000 0.318 5 A C -1.735 175.842 177.584 -0.011 0.000 1.132 5 A CA -0.853 51.171 52.037 -0.022 0.000 0.811 5 A CB 1.467 20.418 19.000 -0.081 0.000 1.313 5 A HN 0.741 nan 8.150 nan 0.000 0.454 6 L N 2.108 123.300 121.223 -0.050 0.000 2.292 6 L HA 0.650 4.986 4.340 -0.007 0.000 0.284 6 L C -0.559 176.290 176.870 -0.036 0.000 1.065 6 L CA -0.404 54.424 54.840 -0.020 0.000 0.806 6 L CB 1.222 43.323 42.059 0.070 0.000 1.175 6 L HN 0.726 nan 8.230 nan 0.000 0.431 7 V N 1.626 121.488 119.914 -0.087 0.000 3.046 7 V HA 1.055 5.171 4.120 -0.007 0.000 0.316 7 V C -0.140 175.877 176.094 -0.128 0.000 1.104 7 V CA -0.362 61.892 62.300 -0.077 0.000 1.006 7 V CB 1.592 33.375 31.823 -0.066 0.000 1.058 7 V HN 0.881 nan 8.190 nan 0.000 0.440 8 G N 0.314 109.063 108.800 -0.085 0.000 2.692 8 G HA2 0.610 4.566 3.960 -0.007 0.000 0.291 8 G HA3 0.610 4.566 3.960 -0.007 0.000 0.291 8 G C -2.357 172.514 174.900 -0.048 0.000 1.423 8 G CA -0.350 44.697 45.100 -0.088 0.000 0.843 8 G HN 0.940 nan 8.290 nan 0.000 0.486 9 D N -0.118 120.261 120.400 -0.034 0.000 2.478 9 D HA 0.438 5.074 4.640 -0.007 0.000 0.240 9 D C -1.000 175.305 176.300 0.010 0.000 1.364 9 D CA -0.175 53.816 54.000 -0.015 0.000 0.987 9 D CB 1.699 42.479 40.800 -0.033 0.000 1.328 9 D HN 0.280 nan 8.370 nan 0.000 0.584 10 V N 3.074 123.008 119.914 0.034 0.000 2.409 10 V HA 0.905 5.021 4.120 -0.007 0.000 0.291 10 V C 1.093 177.209 176.094 0.037 0.000 1.020 10 V CA -0.423 61.911 62.300 0.057 0.000 0.848 10 V CB 1.361 33.257 31.823 0.122 0.000 0.990 10 V HN 0.535 nan 8.190 nan 0.000 0.430 11 G N 2.585 111.389 108.800 0.007 0.000 2.971 11 G HA2 0.543 4.499 3.960 -0.007 0.000 0.235 11 G HA3 0.543 4.499 3.960 -0.007 0.000 0.235 11 G C 1.002 175.868 174.900 -0.057 0.000 1.351 11 G CA 0.041 45.134 45.100 -0.011 0.000 1.039 11 G HN 0.841 nan 8.290 nan 0.000 0.563 12 G N -1.262 107.503 108.800 -0.059 0.000 2.422 12 G HA2 0.029 3.985 3.960 -0.007 0.000 0.218 12 G HA3 0.029 3.985 3.960 -0.007 0.000 0.218 12 G C 1.368 176.177 174.900 -0.152 0.000 1.140 12 G CA 2.177 47.220 45.100 -0.095 0.000 0.775 12 G HN 0.811 nan 8.290 nan 0.000 0.545 13 T N -2.587 111.897 114.554 -0.117 0.000 2.955 13 T HA 0.240 4.586 4.350 -0.007 0.000 0.251 13 T C 0.474 175.115 174.700 -0.099 0.000 1.002 13 T CA -0.384 61.642 62.100 -0.122 0.000 0.970 13 T CB 0.565 69.392 68.868 -0.070 0.000 1.091 13 T HN 0.051 nan 8.240 nan 0.000 0.495 14 N N 1.252 119.914 118.700 -0.064 0.000 2.238 14 N HA 0.673 5.409 4.740 -0.007 0.000 0.302 14 N C -1.578 173.947 175.510 0.026 0.000 1.072 14 N CA -0.451 52.598 53.050 -0.001 0.000 0.792 14 N CB 2.211 40.703 38.487 0.010 0.000 1.425 14 N HN 0.357 nan 8.380 nan 0.000 0.478 15 A N 1.647 124.533 122.820 0.110 0.000 2.287 15 A HA 0.571 4.887 4.320 -0.007 0.000 0.317 15 A C -0.069 177.598 177.584 0.138 0.000 1.220 15 A CA -0.635 51.490 52.037 0.146 0.000 0.835 15 A CB 0.636 19.791 19.000 0.257 0.000 1.180 15 A HN 0.659 nan 8.150 nan 0.000 0.500 16 R N 2.963 123.494 120.500 0.051 0.000 2.338 16 R HA 0.747 5.083 4.340 -0.007 0.000 0.317 16 R C -1.470 174.786 176.300 -0.072 0.000 0.968 16 R CA -0.318 55.781 56.100 -0.002 0.000 0.849 16 R CB 0.670 30.954 30.300 -0.026 0.000 1.128 16 R HN 0.709 nan 8.270 nan 0.000 0.448 17 L N 3.014 124.142 121.223 -0.159 0.000 2.333 17 L HA 0.948 5.284 4.340 -0.007 0.000 0.263 17 L C -0.642 175.892 176.870 -0.559 0.000 1.014 17 L CA -1.000 53.568 54.840 -0.453 0.000 0.820 17 L CB 2.252 43.864 42.059 -0.746 0.000 1.352 17 L HN 0.919 nan 8.230 nan 0.000 0.421 18 A N 1.310 123.774 122.820 -0.594 0.000 2.511 18 A HA 0.750 5.066 4.320 -0.007 0.000 0.293 18 A C -2.107 175.370 177.584 -0.178 0.000 1.098 18 A CA -0.531 51.345 52.037 -0.268 0.000 0.643 18 A CB 1.241 20.162 19.000 -0.131 0.000 1.302 18 A HN 0.519 nan 8.150 nan 0.000 0.446 19 L N 0.173 121.340 121.223 -0.092 0.000 2.346 19 L HA 0.619 4.955 4.340 -0.007 0.000 0.276 19 L C -0.662 176.195 176.870 -0.021 0.000 1.006 19 L CA -0.682 54.096 54.840 -0.103 0.000 0.817 19 L CB 1.774 43.606 42.059 -0.378 0.000 1.272 19 L HN 0.824 nan 8.230 nan 0.000 0.421 20 C N 2.788 122.119 119.300 0.051 0.000 2.319 20 C HA 0.317 4.773 4.460 -0.007 0.000 0.323 20 C C -0.049 175.027 174.990 0.143 0.000 1.277 20 C CA -0.838 58.215 59.018 0.059 0.000 1.517 20 C CB 0.754 28.489 27.740 -0.009 0.000 2.206 20 C HN 0.803 nan 8.230 nan 0.000 0.486 21 D N 4.386 124.875 120.400 0.147 0.000 2.358 21 D HA 0.068 4.704 4.640 -0.007 0.000 0.258 21 D C 1.168 177.438 176.300 -0.049 0.000 1.223 21 D CA 0.237 54.285 54.000 0.080 0.000 0.886 21 D CB 0.658 41.494 40.800 0.060 0.000 1.120 21 D HN 0.712 nan 8.370 nan 0.000 0.482 22 I N 3.427 123.933 120.570 -0.107 0.000 2.454 22 I HA -0.252 3.914 4.170 -0.007 0.000 0.254 22 I C 2.307 178.274 176.117 -0.251 0.000 1.156 22 I CA 0.876 62.054 61.300 -0.204 0.000 1.433 22 I CB 0.056 37.948 38.000 -0.180 0.000 1.082 22 I HN 0.465 nan 8.210 nan 0.000 0.432 23 A N 0.010 122.761 122.820 -0.115 0.000 1.930 23 A HA -0.137 4.179 4.320 -0.007 0.000 0.215 23 A C 2.392 179.961 177.584 -0.024 0.000 1.176 23 A CA 1.770 53.790 52.037 -0.029 0.000 0.632 23 A CB -0.381 18.616 19.000 -0.005 0.000 0.819 23 A HN 0.473 nan 8.150 nan 0.000 0.445 24 S N -3.182 112.494 115.700 -0.039 0.000 2.520 24 S HA 0.411 4.877 4.470 -0.007 0.000 0.219 24 S C 1.452 176.040 174.600 -0.020 0.000 1.028 24 S CA 1.198 59.391 58.200 -0.012 0.000 0.921 24 S CB 0.203 63.406 63.200 0.004 0.000 0.844 24 S HN 1.882 nan 8.310 nan 0.000 0.495 25 G N 1.469 110.241 108.800 -0.046 0.000 2.179 25 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.260 25 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.260 25 G C -0.152 174.740 174.900 -0.012 0.000 0.977 25 G CA 0.357 45.431 45.100 -0.044 0.000 0.641 25 G HN 0.795 nan 8.290 nan 0.000 0.533 26 E N 0.686 120.894 120.200 0.013 0.000 2.452 26 E HA 0.292 4.638 4.350 -0.007 0.000 0.261 26 E C 0.426 177.051 176.600 0.041 0.000 0.987 26 E CA -0.401 56.021 56.400 0.036 0.000 0.926 26 E CB 0.169 29.901 29.700 0.052 0.000 0.934 26 E HN 0.203 nan 8.360 nan 0.000 0.452 27 I N 3.743 124.332 120.570 0.033 0.000 2.385 27 I HA 0.221 4.387 4.170 -0.007 0.000 0.294 27 I C 0.353 176.485 176.117 0.025 0.000 0.988 27 I CA -0.130 61.181 61.300 0.019 0.000 1.265 27 I CB 0.747 38.746 38.000 -0.001 0.000 1.388 27 I HN 0.579 nan 8.210 nan 0.000 0.480 28 S N 4.251 119.954 115.700 0.005 0.000 2.625 28 S HA 0.440 4.906 4.470 -0.007 0.000 0.271 28 S C -0.630 173.954 174.600 -0.026 0.000 1.161 28 S CA -0.715 57.485 58.200 -0.001 0.000 0.820 28 S CB 2.163 65.374 63.200 0.017 0.000 1.137 28 S HN 0.617 nan 8.310 nan 0.000 0.470 29 Q N -0.603 119.195 119.800 -0.003 0.000 2.475 29 Q HA -0.187 4.149 4.340 -0.007 0.000 0.280 29 Q C 0.329 176.360 176.000 0.051 0.000 1.234 29 Q CA 0.700 56.514 55.803 0.018 0.000 0.873 29 Q CB -2.146 26.570 28.738 -0.036 0.000 1.256 29 Q HN 1.216 nan 8.270 nan 0.000 0.475 30 A N 1.230 124.069 122.820 0.031 0.000 2.511 30 A HA 0.366 4.682 4.320 -0.007 0.000 0.242 30 A C 0.286 177.902 177.584 0.054 0.000 1.069 30 A CA 0.703 52.749 52.037 0.015 0.000 0.763 30 A CB 0.512 19.506 19.000 -0.010 0.000 1.001 30 A HN 0.283 nan 8.150 nan 0.000 0.498 31 K N 1.079 121.506 120.400 0.045 0.000 2.523 31 K HA 0.470 4.786 4.320 -0.007 0.000 0.257 31 K C -1.306 175.185 176.600 -0.181 0.000 0.932 31 K CA -0.403 55.865 56.287 -0.033 0.000 0.812 31 K CB 1.959 34.510 32.500 0.086 0.000 1.326 31 K HN 0.649 nan 8.250 nan 0.000 0.433 32 T N 2.896 117.287 114.554 -0.272 0.000 2.794 32 T HA 0.439 4.785 4.350 -0.007 0.000 0.280 32 T C -1.236 173.262 174.700 -0.338 0.000 0.987 32 T CA -0.286 61.693 62.100 -0.201 0.000 0.993 32 T CB 0.259 69.073 68.868 -0.090 0.000 0.939 32 T HN 0.292 nan 8.240 nan 0.000 0.449 33 Y N 0.618 120.966 120.300 0.080 0.000 2.468 33 Y HA 0.536 5.085 4.550 -0.001 0.000 0.342 33 Y C 0.700 176.693 175.900 0.155 0.000 1.021 33 Y CA -0.991 57.195 58.100 0.143 0.000 1.079 33 Y CB 1.763 40.279 38.460 0.094 0.000 1.226 33 Y HN 0.519 nan 8.280 nan 0.000 0.460 34 S N 0.856 116.780 115.700 0.374 0.000 2.499 34 S HA 0.269 4.735 4.470 -0.007 0.000 0.275 34 S C 1.247 176.020 174.600 0.289 0.000 1.257 34 S CA 0.024 58.364 58.200 0.232 0.000 1.050 34 S CB 0.485 63.775 63.200 0.150 0.000 0.937 34 S HN 0.985 nan 8.310 nan 0.000 0.490 35 G N 4.528 113.381 108.800 0.089 0.000 2.442 35 G HA2 -0.147 3.808 3.960 -0.007 0.000 0.219 35 G HA3 -0.147 3.808 3.960 -0.007 0.000 0.219 35 G C 1.167 176.104 174.900 0.061 0.000 1.141 35 G CA 0.891 45.945 45.100 -0.078 0.000 0.763 35 G HN 0.744 nan 8.290 nan 0.000 0.554 36 L N 0.543 121.780 121.223 0.024 0.000 2.191 36 L HA -0.016 4.320 4.340 -0.007 0.000 0.212 36 L C 1.803 178.715 176.870 0.071 0.000 1.103 36 L CA 0.908 55.771 54.840 0.038 0.000 0.769 36 L CB -0.307 41.756 42.059 0.007 0.000 0.908 36 L HN 0.013 nan 8.230 nan 0.000 0.438 37 D N -1.221 119.220 120.400 0.068 0.000 2.378 37 D HA -0.004 4.631 4.640 -0.007 0.000 0.227 37 D C -0.312 175.739 176.300 -0.416 0.000 1.012 37 D CA 0.855 54.751 54.000 -0.173 0.000 0.905 37 D CB 0.079 40.716 40.800 -0.272 0.000 0.895 37 D HN 0.259 nan 8.370 nan 0.000 0.532 38 Y N -1.217 119.220 120.300 0.229 0.000 2.504 38 Y HA 0.252 4.794 4.550 -0.014 0.000 0.344 38 Y C -1.681 174.374 175.900 0.257 0.000 1.023 38 Y CA -1.875 56.346 58.100 0.200 0.000 1.020 38 Y CB 2.138 40.705 38.460 0.178 0.000 1.282 38 Y HN -0.268 nan 8.280 nan 0.000 0.454 39 P HA 0.012 nan 4.420 nan 0.000 0.231 39 P C -0.258 176.932 177.300 -0.183 0.000 1.168 39 P CA 0.856 64.019 63.100 0.104 0.000 0.779 39 P CB 0.659 32.370 31.700 0.019 0.000 0.844 40 S N -2.521 112.800 115.700 -0.631 0.000 2.611 40 S HA 0.253 4.719 4.470 -0.007 0.000 0.268 40 S C 0.362 173.948 174.600 -1.690 0.000 1.156 40 S CA -0.890 56.512 58.200 -1.330 0.000 0.817 40 S CB 0.468 63.274 63.200 -0.655 0.000 1.122 40 S HN -0.096 nan 8.310 nan 0.000 0.466 41 L N 0.931 121.153 121.223 -1.668 0.000 2.056 41 L HA -0.017 4.319 4.340 -0.007 0.000 0.207 41 L C 2.600 179.014 176.870 -0.760 0.000 1.078 41 L CA 2.256 56.413 54.840 -1.138 0.000 0.749 41 L CB -0.594 40.974 42.059 -0.818 0.000 0.901 41 L HN 1.091 nan 8.230 nan 0.000 0.433 42 E N -0.029 119.750 120.200 -0.702 0.000 2.049 42 E HA -0.284 4.061 4.350 -0.007 0.000 0.198 42 E C 2.073 178.425 176.600 -0.414 0.000 1.007 42 E CA 1.555 57.650 56.400 -0.508 0.000 0.809 42 E CB -0.067 29.378 29.700 -0.425 0.000 0.749 42 E HN 0.575 nan 8.360 nan 0.000 0.450 43 A N 0.385 122.963 122.820 -0.403 0.000 1.940 43 A HA -0.152 4.164 4.320 -0.007 0.000 0.219 43 A C 2.400 179.742 177.584 -0.404 0.000 1.176 43 A CA 1.547 53.408 52.037 -0.292 0.000 0.631 43 A CB -0.622 18.280 19.000 -0.164 0.000 0.814 43 A HN 0.247 nan 8.150 nan 0.000 0.446 44 V N 0.250 119.812 119.914 -0.586 0.000 2.427 44 V HA -0.251 3.864 4.120 -0.007 0.000 0.248 44 V C 2.381 178.135 176.094 -0.566 0.000 1.051 44 V CA 1.831 63.642 62.300 -0.816 0.000 1.048 44 V CB -0.663 30.759 31.823 -0.668 0.000 0.666 44 V HN 0.571 nan 8.190 nan 0.000 0.456 45 I N -0.266 120.067 120.570 -0.396 0.000 2.179 45 I HA -0.254 3.912 4.170 -0.007 0.000 0.242 45 I C 2.776 178.817 176.117 -0.126 0.000 1.088 45 I CA 1.651 62.810 61.300 -0.235 0.000 1.357 45 I CB -0.429 37.418 38.000 -0.254 0.000 1.051 45 I HN 0.237 nan 8.210 nan 0.000 0.409 46 R N 0.227 120.624 120.500 -0.171 0.000 2.081 46 R HA -0.126 4.210 4.340 -0.007 0.000 0.235 46 R C 2.311 178.569 176.300 -0.070 0.000 1.131 46 R CA 1.230 57.271 56.100 -0.098 0.000 0.960 46 R CB -0.625 29.609 30.300 -0.110 0.000 0.856 46 R HN 0.182 nan 8.270 nan 0.000 0.436 47 V N 0.442 120.271 119.914 -0.142 0.000 2.252 47 V HA -0.328 3.788 4.120 -0.007 0.000 0.249 47 V C 2.005 178.086 176.094 -0.022 0.000 1.056 47 V CA 2.083 64.312 62.300 -0.119 0.000 1.022 47 V CB -0.609 31.047 31.823 -0.278 0.000 0.641 47 V HN 0.333 nan 8.190 nan 0.000 0.445 48 Y N 0.184 120.391 120.300 -0.154 0.000 2.165 48 Y HA -0.216 4.328 4.550 -0.009 0.000 0.286 48 Y C 2.175 178.192 175.900 0.194 0.000 1.155 48 Y CA 1.754 59.917 58.100 0.104 0.000 1.164 48 Y CB -0.170 38.298 38.460 0.013 0.000 0.978 48 Y HN 0.169 nan 8.280 nan 0.000 0.513 49 L N -0.333 120.980 121.223 0.150 0.000 2.217 49 L HA -0.114 4.222 4.340 -0.007 0.000 0.211 49 L C 2.330 179.213 176.870 0.021 0.000 1.107 49 L CA 0.837 55.731 54.840 0.091 0.000 0.783 49 L CB -0.397 41.742 42.059 0.133 0.000 0.919 49 L HN 0.162 nan 8.230 nan 0.000 0.442 50 E N 0.385 120.589 120.200 0.007 0.000 2.051 50 E HA -0.160 4.186 4.350 -0.007 0.000 0.189 50 E C 2.028 178.595 176.600 -0.056 0.000 0.979 50 E CA 0.899 57.289 56.400 -0.015 0.000 0.803 50 E CB -0.047 29.646 29.700 -0.012 0.000 0.761 50 E HN 0.499 nan 8.360 nan 0.000 0.451 51 E N -0.073 120.078 120.200 -0.081 0.000 2.160 51 E HA -0.182 4.164 4.350 -0.007 0.000 0.195 51 E C 1.459 177.807 176.600 -0.419 0.000 0.991 51 E CA 1.019 57.290 56.400 -0.215 0.000 0.810 51 E CB -0.162 29.409 29.700 -0.215 0.000 0.742 51 E HN 0.400 nan 8.360 nan 0.000 0.466 52 H N 0.010 118.925 119.070 -0.259 0.000 2.551 52 H HA 0.151 4.702 4.556 -0.008 0.000 0.271 52 H C -0.306 174.930 175.328 -0.155 0.000 0.984 52 H CA 0.006 55.889 56.048 -0.274 0.000 1.164 52 H CB 0.456 29.912 29.762 -0.510 0.000 1.437 52 H HN -0.114 nan 8.280 nan 0.000 0.550 53 K N 0.586 120.962 120.400 -0.040 0.000 3.730 53 K HA -0.132 4.184 4.320 -0.007 0.000 0.276 53 K C -0.695 175.918 176.600 0.022 0.000 0.904 53 K CA 0.742 57.023 56.287 -0.010 0.000 0.741 53 K CB -2.307 30.182 32.500 -0.019 0.000 1.542 53 K HN 0.296 nan 8.250 nan 0.000 0.446 54 V N -2.601 117.335 119.914 0.036 0.000 2.962 54 V HA 0.604 4.720 4.120 -0.007 0.000 0.313 54 V C 0.041 176.187 176.094 0.087 0.000 1.099 54 V CA -1.157 61.184 62.300 0.070 0.000 0.971 54 V CB 2.756 34.605 31.823 0.043 0.000 1.028 54 V HN 0.274 nan 8.190 nan 0.000 0.430 55 E N 1.269 121.533 120.200 0.107 0.000 2.238 55 E HA 0.766 5.112 4.350 -0.007 0.000 0.267 55 E C -1.191 175.465 176.600 0.093 0.000 0.887 55 E CA -0.846 55.612 56.400 0.097 0.000 0.769 55 E CB 2.782 32.526 29.700 0.075 0.000 1.187 55 E HN 0.933 nan 8.360 nan 0.000 0.416 56 V N -0.772 119.179 119.914 0.062 0.000 3.007 56 V HA 0.467 4.583 4.120 -0.007 0.000 0.311 56 V C -0.207 175.784 176.094 -0.173 0.000 1.120 56 V CA -0.841 61.429 62.300 -0.050 0.000 0.980 56 V CB 2.006 33.772 31.823 -0.096 0.000 1.033 56 V HN 0.735 nan 8.190 nan 0.000 0.429 57 K N 0.354 120.587 120.400 -0.278 0.000 2.402 57 K HA 0.425 4.741 4.320 -0.007 0.000 0.203 57 K C -0.597 175.619 176.600 -0.639 0.000 1.077 57 K CA -0.264 55.828 56.287 -0.325 0.000 1.051 57 K CB 0.551 32.998 32.500 -0.088 0.000 0.907 57 K HN 0.782 nan 8.250 nan 0.000 0.554 58 D N 0.492 120.457 120.400 -0.725 0.000 2.671 58 D HA 0.438 5.074 4.640 -0.007 0.000 0.232 58 D C -0.477 175.473 176.300 -0.584 0.000 1.114 58 D CA -0.438 53.239 54.000 -0.539 0.000 0.858 58 D CB 2.357 43.047 40.800 -0.182 0.000 1.544 58 D HN 0.136 nan 8.370 nan 0.000 0.471 59 G N -0.665 108.024 108.800 -0.184 0.000 2.690 59 G HA2 0.525 4.481 3.960 -0.007 0.000 0.293 59 G HA3 0.525 4.481 3.960 -0.007 0.000 0.293 59 G C -1.583 173.401 174.900 0.140 0.000 1.399 59 G CA -0.515 44.632 45.100 0.078 0.000 0.890 59 G HN 0.567 nan 8.290 nan 0.000 0.485 60 C N 2.508 121.870 119.300 0.102 0.000 2.516 60 C HA 0.717 5.173 4.460 -0.007 0.000 0.338 60 C C -1.137 173.895 174.990 0.070 0.000 1.132 60 C CA -0.768 58.319 59.018 0.116 0.000 1.310 60 C CB -0.223 27.597 27.740 0.134 0.000 1.898 60 C HN 0.570 nan 8.230 nan 0.000 0.452 61 I N 5.400 126.013 120.570 0.072 0.000 2.433 61 I HA 0.534 4.699 4.170 -0.007 0.000 0.292 61 I C 0.671 176.812 176.117 0.039 0.000 1.001 61 I CA -0.354 60.970 61.300 0.039 0.000 1.119 61 I CB 1.148 39.172 38.000 0.040 0.000 1.289 61 I HN 0.844 nan 8.210 nan 0.000 0.438 62 A N 7.880 130.708 122.820 0.014 0.000 2.301 62 A HA 0.808 5.124 4.320 -0.007 0.000 0.298 62 A C -0.374 177.231 177.584 0.035 0.000 1.185 62 A CA -0.371 51.670 52.037 0.008 0.000 0.830 62 A CB 0.651 19.638 19.000 -0.021 0.000 1.112 62 A HN 0.584 nan 8.150 nan 0.000 0.508 63 I N 1.563 122.161 120.570 0.048 0.000 2.582 63 I HA 0.359 4.525 4.170 -0.007 0.000 0.292 63 I C 0.537 176.688 176.117 0.057 0.000 1.066 63 I CA -0.462 60.880 61.300 0.070 0.000 1.053 63 I CB 1.921 39.981 38.000 0.100 0.000 1.241 63 I HN 0.708 nan 8.210 nan 0.000 0.421 64 A N 4.592 127.445 122.820 0.055 0.000 3.077 64 A HA 0.378 4.693 4.320 -0.007 0.000 0.255 64 A C 0.023 177.637 177.584 0.049 0.000 1.728 64 A CA -0.098 51.971 52.037 0.053 0.000 1.383 64 A CB -0.618 18.407 19.000 0.043 0.000 1.097 64 A HN 0.740 nan 8.150 nan 0.000 0.634 65 C N 0.704 120.033 119.300 0.048 0.000 3.239 65 C HA 0.714 5.169 4.460 -0.007 0.000 0.317 65 C C -2.999 172.013 174.990 0.037 0.000 1.310 65 C CA -1.688 57.354 59.018 0.040 0.000 1.371 65 C CB 1.572 29.329 27.740 0.029 0.000 1.714 65 C HN 0.484 nan 8.230 nan 0.000 0.473 66 P HA 0.254 nan 4.420 nan 0.000 0.268 66 P C -0.853 176.457 177.300 0.017 0.000 1.204 66 P CA 0.175 63.296 63.100 0.036 0.000 0.768 66 P CB 0.095 31.817 31.700 0.038 0.000 0.842 67 I N 3.501 124.080 120.570 0.014 0.000 2.306 67 I HA 0.169 4.335 4.170 -0.007 0.000 0.288 67 I C 1.208 177.331 176.117 0.011 0.000 1.036 67 I CA 0.051 61.348 61.300 -0.004 0.000 1.221 67 I CB 0.350 38.344 38.000 -0.010 0.000 1.385 67 I HN 0.417 nan 8.210 nan 0.000 0.472 68 T N 0.923 115.485 114.554 0.013 0.000 3.058 68 T HA 0.474 4.820 4.350 -0.007 0.000 0.278 68 T C 0.558 175.277 174.700 0.032 0.000 0.974 68 T CA 0.038 62.154 62.100 0.027 0.000 0.893 68 T CB 0.813 69.701 68.868 0.033 0.000 1.138 68 T HN 0.638 nan 8.240 nan 0.000 0.529 69 G N 0.546 109.363 108.800 0.029 0.000 2.706 69 G HA2 0.422 4.378 3.960 -0.007 0.000 0.307 69 G HA3 0.422 4.378 3.960 -0.007 0.000 0.307 69 G C -0.423 174.494 174.900 0.028 0.000 1.307 69 G CA -0.041 45.084 45.100 0.043 0.000 0.790 69 G HN -0.014 nan 8.290 nan 0.000 0.503 70 D N -1.194 119.240 120.400 0.057 0.000 2.178 70 D HA -0.063 4.573 4.640 -0.007 0.000 0.201 70 D C 0.391 176.707 176.300 0.027 0.000 0.980 70 D CA 0.554 54.584 54.000 0.051 0.000 0.842 70 D CB 0.178 41.033 40.800 0.092 0.000 0.948 70 D HN 0.243 nan 8.370 nan 0.000 0.472 71 W N 1.211 122.438 121.300 -0.122 0.000 2.335 71 W HA 0.399 5.053 4.660 -0.010 0.000 0.306 71 W C -1.241 175.132 176.519 -0.243 0.000 1.216 71 W CA -0.757 56.482 57.345 -0.178 0.000 1.237 71 W CB 0.895 30.292 29.460 -0.104 0.000 1.243 71 W HN -0.397 nan 8.180 nan 0.000 0.493 72 V N 7.439 126.724 119.914 -1.049 0.000 2.318 72 V HA 0.325 4.441 4.120 -0.007 0.000 0.271 72 V C 0.798 176.476 176.094 -0.693 0.000 1.030 72 V CA -0.514 61.294 62.300 -0.819 0.000 0.844 72 V CB 0.105 31.240 31.823 -1.147 0.000 1.015 72 V HN 0.617 nan 8.190 nan 0.000 0.460 76 N N 2.115 120.822 118.700 0.012 0.000 2.825 76 N HA -0.171 4.565 4.740 -0.007 0.000 0.253 76 N C 0.540 176.120 175.510 0.116 0.000 1.097 76 N CA 0.754 53.765 53.050 -0.064 0.000 0.673 76 N CB -0.553 37.693 38.487 -0.401 0.000 0.923 76 N HN 0.723 nan 8.380 nan 0.000 0.561 77 H N 0.020 119.147 119.070 0.095 0.000 2.457 77 H HA -0.071 4.482 4.556 -0.006 0.000 0.294 77 H C 1.823 177.283 175.328 0.221 0.000 1.064 77 H CA 1.868 58.008 56.048 0.153 0.000 1.330 77 H CB 0.294 30.127 29.762 0.117 0.000 1.395 77 H HN 0.497 nan 8.280 nan 0.000 0.541 78 T N -0.674 114.002 114.554 0.204 0.000 3.051 78 T HA -0.122 4.223 4.350 -0.007 0.000 0.269 78 T C 1.097 175.964 174.700 0.279 0.000 1.127 78 T CA 0.746 62.973 62.100 0.211 0.000 1.107 78 T CB -0.479 68.546 68.868 0.261 0.000 0.898 78 T HN 0.378 nan 8.240 nan 0.000 0.517 79 W N 1.798 123.094 121.300 -0.007 0.000 3.003 79 W HA 0.579 5.240 4.660 0.002 0.000 0.257 79 W C 1.244 177.781 176.519 0.030 0.000 1.308 79 W CA -0.949 56.405 57.345 0.014 0.000 1.529 79 W CB -0.795 28.684 29.460 0.031 0.000 1.115 79 W HN 0.218 nan 8.180 nan 0.000 0.659 80 A N 1.495 124.377 122.820 0.103 0.000 2.565 80 A HA 0.325 4.641 4.320 -0.007 0.000 0.237 80 A C -0.440 176.879 177.584 -0.441 0.000 1.053 80 A CA 0.562 52.493 52.037 -0.178 0.000 0.755 80 A CB -0.665 18.322 19.000 -0.022 0.000 0.980 80 A HN 0.304 nan 8.150 nan 0.000 0.506 81 F N 0.106 119.364 119.950 -1.152 0.000 2.686 81 F HA 0.691 5.216 4.527 -0.004 0.000 0.311 81 F C -0.206 174.857 175.800 -1.228 0.000 1.128 81 F CA -0.686 56.683 58.000 -1.052 0.000 0.946 81 F CB 1.173 39.885 39.000 -0.480 0.000 1.336 81 F HN 0.464 nan 8.300 nan 0.000 0.457 82 S N 1.815 117.232 115.700 -0.471 0.000 2.465 82 S HA 0.409 4.875 4.470 -0.007 0.000 0.279 82 S C 0.968 175.601 174.600 0.056 0.000 1.201 82 S CA -0.635 57.501 58.200 -0.107 0.000 1.053 82 S CB 0.125 63.461 63.200 0.227 0.000 0.953 82 S HN 0.701 nan 8.310 nan 0.000 0.488 83 I N 4.772 125.314 120.570 -0.047 0.000 2.127 83 I HA -0.210 3.956 4.170 -0.007 0.000 0.241 83 I C 2.759 178.942 176.117 0.110 0.000 1.075 83 I CA 1.713 63.085 61.300 0.120 0.000 1.334 83 I CB -0.688 37.343 38.000 0.051 0.000 1.040 83 I HN 0.815 nan 8.210 nan 0.000 0.405 84 A N 0.228 123.096 122.820 0.080 0.000 1.908 84 A HA -0.212 4.104 4.320 -0.007 0.000 0.218 84 A C 1.587 179.205 177.584 0.056 0.000 1.181 84 A CA 1.112 53.189 52.037 0.066 0.000 0.627 84 A CB -0.676 18.360 19.000 0.060 0.000 0.818 84 A HN 0.563 nan 8.150 nan 0.000 0.445 88 K N 1.245 121.625 120.400 -0.034 0.000 2.025 88 K HA -0.068 4.248 4.320 -0.007 0.000 0.207 88 K C 1.396 177.961 176.600 -0.058 0.000 1.049 88 K CA 2.081 58.353 56.287 -0.026 0.000 0.933 88 K CB -0.087 32.410 32.500 -0.006 0.000 0.714 88 K HN 0.075 nan 8.250 nan 0.000 0.438 89 N N 0.611 119.259 118.700 -0.087 0.000 2.094 89 N HA -0.141 4.595 4.740 -0.007 0.000 0.191 89 N C 0.410 175.830 175.510 -0.151 0.000 1.023 89 N CA 0.841 53.825 53.050 -0.111 0.000 0.857 89 N CB -0.316 38.091 38.487 -0.133 0.000 1.013 89 N HN 0.079 nan 8.380 nan 0.000 0.426 90 L N -0.743 120.325 121.223 -0.258 0.000 2.479 90 L HA 0.349 4.685 4.340 -0.007 0.000 0.249 90 L C 1.547 178.339 176.870 -0.129 0.000 1.178 90 L CA -0.053 54.583 54.840 -0.341 0.000 0.811 90 L CB 0.057 41.550 42.059 -0.944 0.000 1.187 90 L HN 0.068 nan 8.230 nan 0.000 0.480 91 G N 0.313 109.161 108.800 0.081 0.000 4.420 91 G HA2 0.233 4.189 3.960 -0.007 0.000 0.299 91 G HA3 0.233 4.189 3.960 -0.007 0.000 0.299 91 G C -0.308 174.776 174.900 0.306 0.000 1.343 91 G CA -0.130 45.059 45.100 0.148 0.000 1.272 91 G HN 0.122 nan 8.290 nan 0.000 0.610 92 F N 0.634 120.580 119.950 -0.007 0.000 2.399 92 F HA 0.296 4.821 4.527 -0.002 0.000 0.342 92 F C 1.552 177.340 175.800 -0.020 0.000 1.106 92 F CA -1.170 56.831 58.000 0.003 0.000 1.196 92 F CB 1.859 40.867 39.000 0.012 0.000 1.163 92 F HN 0.123 nan 8.300 nan 0.000 0.547 93 S N 1.136 116.894 115.700 0.097 0.000 2.425 93 S HA 0.020 4.486 4.470 -0.007 0.000 0.225 93 S C 0.119 174.544 174.600 -0.292 0.000 1.024 93 S CA 0.630 58.782 58.200 -0.081 0.000 0.951 93 S CB -0.122 63.041 63.200 -0.060 0.000 0.796 93 S HN 0.498 nan 8.310 nan 0.000 0.498 94 H N -0.224 118.884 119.070 0.063 0.000 2.759 94 H HA 0.446 4.998 4.556 -0.007 0.000 0.354 94 H C -1.343 174.081 175.328 0.159 0.000 1.074 94 H CA -0.497 55.599 56.048 0.079 0.000 1.226 94 H CB 1.698 31.472 29.762 0.020 0.000 1.648 94 H HN 0.072 nan 8.280 nan 0.000 0.529 95 L N 3.326 124.722 121.223 0.289 0.000 2.415 95 L HA 0.249 4.585 4.340 -0.007 0.000 0.268 95 L C -0.649 176.356 176.870 0.225 0.000 0.984 95 L CA -0.596 54.423 54.840 0.299 0.000 0.853 95 L CB 1.343 43.557 42.059 0.259 0.000 1.215 95 L HN 0.546 nan 8.230 nan 0.000 0.419 96 E N 5.190 125.523 120.200 0.222 0.000 2.227 96 E HA 0.450 4.796 4.350 -0.007 0.000 0.282 96 E C -0.585 176.118 176.600 0.171 0.000 1.015 96 E CA -0.499 56.036 56.400 0.224 0.000 0.823 96 E CB 2.621 32.519 29.700 0.329 0.000 1.081 96 E HN 0.401 nan 8.360 nan 0.000 0.396 97 I N 5.000 125.647 120.570 0.129 0.000 2.418 97 I HA 0.420 4.586 4.170 -0.007 0.000 0.287 97 I C 0.338 176.465 176.117 0.018 0.000 1.008 97 I CA -0.690 60.666 61.300 0.093 0.000 1.104 97 I CB 1.005 39.081 38.000 0.128 0.000 1.264 97 I HN 0.428 nan 8.210 nan 0.000 0.438 98 I N 2.247 122.805 120.570 -0.020 0.000 2.934 98 I HA 0.574 4.740 4.170 -0.007 0.000 0.306 98 I C -0.326 175.774 176.117 -0.027 0.000 1.110 98 I CA -0.993 60.260 61.300 -0.078 0.000 1.019 98 I CB 2.240 40.104 38.000 -0.226 0.000 1.227 98 I HN 0.450 nan 8.210 nan 0.000 0.434 99 N N 2.588 121.280 118.700 -0.013 0.000 2.479 99 N HA -0.042 4.694 4.740 -0.007 0.000 0.257 99 N C 0.934 176.463 175.510 0.032 0.000 1.232 99 N CA 0.348 53.416 53.050 0.030 0.000 0.920 99 N CB 0.762 39.285 38.487 0.061 0.000 1.105 99 N HN 0.794 nan 8.380 nan 0.000 0.444 100 D N 2.665 123.100 120.400 0.059 0.000 2.144 100 D HA -0.233 4.403 4.640 -0.007 0.000 0.199 100 D C 1.500 177.830 176.300 0.050 0.000 0.984 100 D CA 1.288 55.314 54.000 0.045 0.000 0.834 100 D CB -0.524 40.312 40.800 0.060 0.000 0.955 100 D HN 0.594 nan 8.370 nan 0.000 0.465 101 F N 1.721 121.666 119.950 -0.009 0.000 2.206 101 F HA -0.081 4.442 4.527 -0.007 0.000 0.298 101 F C 2.376 178.168 175.800 -0.013 0.000 1.090 101 F CA 1.413 59.410 58.000 -0.006 0.000 1.323 101 F CB -0.253 38.758 39.000 0.018 0.000 1.028 101 F HN -0.130 nan 8.300 nan 0.000 0.492 102 T N 0.486 115.084 114.554 0.073 0.000 2.665 102 T HA -0.285 4.061 4.350 -0.007 0.000 0.268 102 T C 2.200 176.822 174.700 -0.130 0.000 1.035 102 T CA 1.566 63.651 62.100 -0.025 0.000 1.151 102 T CB -0.856 68.011 68.868 -0.001 0.000 0.862 102 T HN 0.368 nan 8.240 nan 0.000 0.438 103 A N 0.947 123.692 122.820 -0.126 0.000 1.908 103 A HA -0.074 4.241 4.320 -0.007 0.000 0.218 103 A C 2.612 180.067 177.584 -0.214 0.000 1.181 103 A CA 1.558 53.509 52.037 -0.143 0.000 0.627 103 A CB -1.105 17.831 19.000 -0.107 0.000 0.818 103 A HN 0.363 nan 8.150 nan 0.000 0.445 104 V N 1.162 120.902 119.914 -0.289 0.000 2.380 104 V HA -0.191 3.925 4.120 -0.007 0.000 0.251 104 V C 2.028 177.876 176.094 -0.411 0.000 1.063 104 V CA 1.662 63.736 62.300 -0.377 0.000 1.055 104 V CB -1.274 30.257 31.823 -0.486 0.000 0.657 104 V HN 0.792 nan 8.190 nan 0.000 0.455 108 I N 1.385 121.682 120.570 -0.455 0.000 2.151 108 I HA -0.104 4.062 4.170 -0.007 0.000 0.243 108 I C -1.271 174.523 176.117 -0.537 0.000 1.080 108 I CA 1.297 62.231 61.300 -0.611 0.000 1.339 108 I CB -1.084 36.347 38.000 -0.949 0.000 1.039 108 I HN 0.267 nan 8.210 nan 0.000 0.409 112 K N 1.402 121.969 120.400 0.278 0.000 2.106 112 K HA 0.405 4.721 4.320 -0.007 0.000 0.246 112 K C 0.292 176.804 176.600 -0.146 0.000 0.987 112 K CA -0.963 55.298 56.287 -0.044 0.000 0.904 112 K CB 1.432 33.818 32.500 -0.191 0.000 1.071 112 K HN 0.358 nan 8.250 nan 0.000 0.453 113 K N 1.580 121.897 120.400 -0.138 0.000 2.152 113 K HA -0.183 4.133 4.320 -0.007 0.000 0.206 113 K C 1.601 178.124 176.600 -0.128 0.000 1.048 113 K CA 1.467 57.687 56.287 -0.112 0.000 0.933 113 K CB -0.077 32.381 32.500 -0.069 0.000 0.721 113 K HN 0.694 nan 8.250 nan 0.000 0.447 114 E N 0.410 120.473 120.200 -0.228 0.000 2.472 114 E HA -0.180 4.166 4.350 -0.007 0.000 0.200 114 E C 0.591 177.068 176.600 -0.206 0.000 1.046 114 E CA 0.975 57.234 56.400 -0.234 0.000 0.871 114 E CB -0.217 29.323 29.700 -0.267 0.000 0.806 114 E HN 0.401 nan 8.360 nan 0.000 0.533 115 H N -0.069 118.995 119.070 -0.010 0.000 2.551 115 H HA 0.300 4.852 4.556 -0.006 0.000 0.271 115 H C -0.163 175.185 175.328 0.035 0.000 0.984 115 H CA -0.145 55.911 56.048 0.014 0.000 1.164 115 H CB 0.474 30.282 29.762 0.078 0.000 1.437 115 H HN 0.061 nan 8.280 nan 0.000 0.550 116 L N 1.170 122.456 121.223 0.104 0.000 2.385 116 L HA 0.391 4.727 4.340 -0.007 0.000 0.273 116 L C -0.322 176.630 176.870 0.137 0.000 0.990 116 L CA -0.613 54.295 54.840 0.114 0.000 0.821 116 L CB 2.231 44.264 42.059 -0.044 0.000 1.279 116 L HN -0.025 nan 8.230 nan 0.000 0.412 117 I N 2.866 123.550 120.570 0.190 0.000 2.328 117 I HA 0.322 4.487 4.170 -0.007 0.000 0.287 117 I C 0.190 176.379 176.117 0.120 0.000 1.012 117 I CA -0.561 60.803 61.300 0.106 0.000 1.195 117 I CB 1.521 39.574 38.000 0.090 0.000 1.350 117 I HN 0.606 nan 8.210 nan 0.000 0.464 118 Q N 5.286 125.090 119.800 0.007 0.000 2.352 118 Q HA 0.287 4.623 4.340 -0.007 0.000 0.260 118 Q C -1.437 174.327 176.000 -0.392 0.000 0.976 118 Q CA 0.098 55.817 55.803 -0.139 0.000 0.881 118 Q CB 0.802 29.452 28.738 -0.146 0.000 1.235 118 Q HN 0.514 nan 8.270 nan 0.000 0.419 119 F N 3.000 122.808 119.950 -0.237 0.000 2.550 119 F HA 0.444 4.967 4.527 -0.007 0.000 0.348 119 F C 0.599 176.285 175.800 -0.190 0.000 1.219 119 F CA 0.375 58.296 58.000 -0.133 0.000 1.203 119 F CB 1.217 40.199 39.000 -0.031 0.000 1.436 119 F HN 0.855 nan 8.300 nan 0.000 0.541 120 G N 0.529 109.262 108.800 -0.111 0.000 2.796 120 G HA2 0.386 4.342 3.960 -0.007 0.000 0.571 120 G HA3 0.386 4.342 3.960 -0.007 0.000 0.571 120 G C 0.021 174.792 174.900 -0.216 0.000 1.370 120 G CA -0.207 44.807 45.100 -0.143 0.000 0.856 120 G HN 1.623 nan 8.290 nan 0.000 0.538 121 G N -1.738 106.939 108.800 -0.206 0.000 2.829 121 G HA2 0.476 4.432 3.960 -0.007 0.000 0.628 121 G HA3 0.476 4.432 3.960 -0.007 0.000 0.628 121 G C 0.565 175.391 174.900 -0.123 0.000 1.412 121 G CA 0.869 45.867 45.100 -0.170 0.000 0.864 121 G HN 2.678 nan 8.290 nan 0.000 0.544 122 A N -0.242 122.541 122.820 -0.062 0.000 2.621 122 A HA 0.806 5.122 4.320 -0.007 0.000 0.267 122 A C 0.620 178.217 177.584 0.021 0.000 1.506 122 A CA 0.038 52.064 52.037 -0.018 0.000 0.873 122 A CB 0.272 19.273 19.000 0.001 0.000 1.577 122 A HN 0.852 nan 8.150 nan 0.000 0.536 123 E N 0.944 121.176 120.200 0.053 0.000 2.383 123 E HA 0.280 4.626 4.350 -0.007 0.000 0.264 123 E C -2.209 174.468 176.600 0.129 0.000 1.050 123 E CA -1.469 54.993 56.400 0.103 0.000 0.896 123 E CB -0.261 29.489 29.700 0.083 0.000 0.982 123 E HN 0.267 nan 8.360 nan 0.000 0.424 124 P HA -0.015 nan 4.420 nan 0.000 0.267 124 P C -0.407 177.002 177.300 0.181 0.000 1.200 124 P CA -0.057 63.178 63.100 0.224 0.000 0.772 124 P CB 0.368 32.236 31.700 0.281 0.000 0.855 125 V N 3.525 123.561 119.914 0.202 0.000 2.455 125 V HA 0.049 4.165 4.120 -0.007 0.000 0.273 125 V C 0.940 177.150 176.094 0.193 0.000 1.045 125 V CA -0.342 62.057 62.300 0.165 0.000 0.976 125 V CB -0.087 31.829 31.823 0.154 0.000 0.993 125 V HN 0.469 nan 8.190 nan 0.000 0.475 126 E N 3.541 123.825 120.200 0.141 0.000 2.415 126 E HA 0.212 4.557 4.350 -0.007 0.000 0.263 126 E C 1.330 177.987 176.600 0.096 0.000 0.995 126 E CA 1.025 57.504 56.400 0.130 0.000 0.915 126 E CB 0.839 30.584 29.700 0.075 0.000 0.951 126 E HN 1.058 nan 8.360 nan 0.000 0.449 127 G N 2.893 111.755 108.800 0.104 0.000 2.184 127 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.264 127 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.264 127 G C 0.425 175.395 174.900 0.117 0.000 0.975 127 G CA 0.787 45.828 45.100 -0.099 0.000 0.642 127 G HN 0.383 nan 8.290 nan 0.000 0.536 128 K N 0.938 121.497 120.400 0.265 0.000 2.090 128 K HA 0.595 4.911 4.320 -0.007 0.000 0.250 128 K C -2.044 174.774 176.600 0.364 0.000 1.004 128 K CA -1.967 54.500 56.287 0.299 0.000 0.919 128 K CB 0.510 33.234 32.500 0.373 0.000 1.045 128 K HN 0.040 nan 8.250 nan 0.000 0.471 129 P HA 0.102 nan 4.420 nan 0.000 0.269 129 P C -0.706 176.787 177.300 0.323 0.000 1.217 129 P CA 0.219 63.503 63.100 0.307 0.000 0.783 129 P CB 0.437 32.246 31.700 0.182 0.000 0.898 130 I N 0.478 121.251 120.570 0.339 0.000 2.608 130 I HA 0.600 4.765 4.170 -0.007 0.000 0.295 130 I C -0.243 176.037 176.117 0.271 0.000 1.049 130 I CA -0.902 60.579 61.300 0.301 0.000 1.063 130 I CB 2.182 40.277 38.000 0.158 0.000 1.248 130 I HN 0.271 nan 8.210 nan 0.000 0.424 131 A N 5.583 128.563 122.820 0.267 0.000 2.340 131 A HA 0.935 5.251 4.320 -0.007 0.000 0.331 131 A C -1.016 176.719 177.584 0.252 0.000 1.140 131 A CA -0.532 51.552 52.037 0.079 0.000 0.801 131 A CB 1.544 20.593 19.000 0.082 0.000 1.234 131 A HN 0.426 nan 8.150 nan 0.000 0.469 132 V N 1.725 121.762 119.914 0.204 0.000 2.760 132 V HA 0.684 4.800 4.120 -0.007 0.000 0.309 132 V C -0.975 175.462 176.094 0.572 0.000 1.077 132 V CA -0.520 61.995 62.300 0.359 0.000 0.910 132 V CB 1.131 33.036 31.823 0.136 0.000 1.008 132 V HN 1.061 nan 8.190 nan 0.000 0.424 133 Y N 0.666 121.198 120.300 0.387 0.000 2.638 133 Y HA 0.969 5.515 4.550 -0.007 0.000 0.335 133 Y C -0.193 175.917 175.900 0.352 0.000 1.155 133 Y CA -0.934 57.398 58.100 0.388 0.000 1.046 133 Y CB 2.339 40.989 38.460 0.316 0.000 1.303 133 Y HN 0.876 nan 8.280 nan 0.000 0.460 134 G N 0.348 109.265 108.800 0.196 0.000 2.728 134 G HA2 0.585 4.541 3.960 -0.007 0.000 0.294 134 G HA3 0.585 4.541 3.960 -0.007 0.000 0.294 134 G C -1.909 172.995 174.900 0.007 0.000 1.398 134 G CA -0.490 44.668 45.100 0.097 0.000 1.183 134 G HN 1.055 nan 8.290 nan 0.000 0.578 135 A N 1.449 124.282 122.820 0.021 0.000 2.294 135 A HA 0.862 5.178 4.320 -0.007 0.000 0.316 135 A C 0.858 178.474 177.584 0.054 0.000 1.359 135 A CA 0.416 52.500 52.037 0.078 0.000 0.956 135 A CB 0.665 19.837 19.000 0.286 0.000 1.155 135 A HN 1.483 nan 8.150 nan 0.000 0.544 136 G N 0.488 109.298 108.800 0.017 0.000 3.392 136 G HA2 0.351 4.307 3.960 -0.007 0.000 0.185 136 G HA3 0.351 4.307 3.960 -0.007 0.000 0.185 136 G C 0.928 175.826 174.900 -0.004 0.000 1.206 136 G CA 0.724 45.827 45.100 0.005 0.000 0.776 136 G HN 0.374 nan 8.290 nan 0.000 0.697 137 T N 0.400 114.951 114.554 -0.006 0.000 2.788 137 T HA 0.171 4.517 4.350 -0.007 0.000 0.268 137 T C 1.155 175.852 174.700 -0.005 0.000 1.044 137 T CA 1.658 63.754 62.100 -0.007 0.000 1.139 137 T CB -0.355 68.512 68.868 -0.002 0.000 0.867 137 T HN 0.653 nan 8.240 nan 0.000 0.454 138 G N -0.196 108.595 108.800 -0.014 0.000 3.251 138 G HA2 0.596 4.551 3.960 -0.007 0.000 0.248 138 G HA3 0.596 4.551 3.960 -0.007 0.000 0.248 138 G C -1.789 173.058 174.900 -0.088 0.000 1.320 138 G CA -0.702 44.379 45.100 -0.032 0.000 0.982 138 G HN 0.222 nan 8.290 nan 0.000 0.575 139 L N 1.272 122.395 121.223 -0.167 0.000 2.294 139 L HA 0.735 5.071 4.340 -0.007 0.000 0.283 139 L C 0.464 177.133 176.870 -0.337 0.000 1.015 139 L CA -0.547 54.154 54.840 -0.232 0.000 0.831 139 L CB 0.862 42.746 42.059 -0.291 0.000 1.217 139 L HN 0.644 nan 8.230 nan 0.000 0.420 140 G N 4.135 112.625 108.800 -0.517 0.000 2.389 140 G HA2 0.617 4.573 3.960 -0.007 0.000 0.317 140 G HA3 0.617 4.573 3.960 -0.007 0.000 0.317 140 G C -1.432 173.042 174.900 -0.709 0.000 1.137 140 G CA -0.423 44.083 45.100 -0.990 0.000 0.870 140 G HN 0.495 nan 8.290 nan 0.000 0.496 141 V N 0.375 120.093 119.914 -0.326 0.000 2.760 141 V HA 0.848 4.963 4.120 -0.007 0.000 0.309 141 V C 0.043 176.300 176.094 0.272 0.000 1.077 141 V CA -0.397 61.980 62.300 0.128 0.000 0.910 141 V CB 1.443 33.386 31.823 0.199 0.000 1.008 141 V HN 1.317 nan 8.190 nan 0.000 0.424 142 A N 3.025 126.038 122.820 0.321 0.000 2.594 142 A HA 0.959 5.275 4.320 -0.007 0.000 0.291 142 A C -1.602 175.980 177.584 -0.004 0.000 1.105 142 A CA -0.529 51.669 52.037 0.268 0.000 0.694 142 A CB 1.801 21.000 19.000 0.332 0.000 1.291 142 A HN 0.956 nan 8.150 nan 0.000 0.410 143 H N -0.986 118.192 119.070 0.181 0.000 2.834 143 H HA 0.804 5.355 4.556 -0.007 0.000 0.369 143 H C -1.004 174.418 175.328 0.156 0.000 1.174 143 H CA -0.584 55.563 56.048 0.164 0.000 1.165 143 H CB 1.516 31.363 29.762 0.142 0.000 1.820 143 H HN 0.532 nan 8.280 nan 0.000 0.558 144 L N 1.452 122.858 121.223 0.305 0.000 2.408 144 L HA 0.673 5.009 4.340 -0.007 0.000 0.268 144 L C -0.818 176.340 176.870 0.481 0.000 0.986 144 L CA -1.239 53.809 54.840 0.346 0.000 0.820 144 L CB 2.013 44.218 42.059 0.242 0.000 1.303 144 L HN 0.447 nan 8.230 nan 0.000 0.411 145 V N -2.046 118.138 119.914 0.450 0.000 2.914 145 V HA 0.519 4.635 4.120 -0.007 0.000 0.314 145 V C -0.849 175.310 176.094 0.109 0.000 1.084 145 V CA -0.625 61.861 62.300 0.311 0.000 0.963 145 V CB 1.939 33.859 31.823 0.163 0.000 1.025 145 V HN 0.810 nan 8.190 nan 0.000 0.432 146 H N 2.364 121.231 119.070 -0.339 0.000 2.581 146 H HA 0.745 5.297 4.556 -0.007 0.000 0.308 146 H C -1.710 173.395 175.328 -0.372 0.000 1.040 146 H CA -0.283 55.295 56.048 -0.784 0.000 1.231 146 H CB 1.796 30.818 29.762 -1.234 0.000 1.396 146 H HN 0.656 nan 8.280 nan 0.000 0.467 147 V N 5.810 125.392 119.914 -0.553 0.000 2.525 147 V HA 0.063 4.178 4.120 -0.007 0.000 0.299 147 V C 0.256 176.109 176.094 -0.400 0.000 1.034 147 V CA -0.898 61.196 62.300 -0.343 0.000 0.863 147 V CB 1.626 33.348 31.823 -0.169 0.000 0.999 147 V HN 0.990 nan 8.190 nan 0.000 0.423 148 D N 3.338 123.551 120.400 -0.313 0.000 2.699 148 D HA -0.181 4.455 4.640 -0.007 0.000 0.239 148 D C 0.868 176.994 176.300 -0.290 0.000 1.136 148 D CA 1.070 54.931 54.000 -0.232 0.000 0.668 148 D CB -0.255 40.454 40.800 -0.151 0.000 1.060 148 D HN 0.925 nan 8.370 nan 0.000 0.429 149 K N -1.567 118.558 120.400 -0.458 0.000 3.274 149 K HA -0.243 4.072 4.320 -0.007 0.000 0.300 149 K C 0.179 176.560 176.600 -0.366 0.000 1.230 149 K CA 1.325 57.395 56.287 -0.362 0.000 0.884 149 K CB -0.469 31.977 32.500 -0.089 0.000 1.242 149 K HN 0.415 nan 8.250 nan 0.000 0.467 150 R N -0.645 119.528 120.500 -0.546 0.000 2.599 150 R HA 0.306 4.642 4.340 -0.007 0.000 0.295 150 R C -0.970 175.126 176.300 -0.341 0.000 0.963 150 R CA -0.762 55.176 56.100 -0.270 0.000 0.883 150 R CB 0.901 31.114 30.300 -0.144 0.000 1.171 150 R HN 0.057 nan 8.270 nan 0.000 0.450 151 W N 2.847 124.164 121.300 0.030 0.000 2.345 151 W HA 0.295 4.951 4.660 -0.007 0.000 0.308 151 W C -0.265 176.285 176.519 0.052 0.000 1.273 151 W CA -0.346 57.049 57.345 0.083 0.000 1.243 151 W CB 1.118 30.641 29.460 0.105 0.000 1.260 151 W HN 0.095 nan 8.180 nan 0.000 0.509 152 V N 3.992 124.076 119.914 0.284 0.000 2.435 152 V HA 0.358 4.474 4.120 -0.007 0.000 0.290 152 V C 0.205 176.434 176.094 0.225 0.000 1.030 152 V CA -1.030 61.387 62.300 0.194 0.000 0.881 152 V CB 1.329 33.216 31.823 0.106 0.000 0.983 152 V HN 0.517 nan 8.190 nan 0.000 0.445 153 S N 6.240 122.049 115.700 0.182 0.000 2.541 153 S HA 0.728 5.194 4.470 -0.007 0.000 0.283 153 S C -0.744 173.945 174.600 0.148 0.000 1.196 153 S CA -0.639 57.657 58.200 0.160 0.000 1.062 153 S CB 0.831 64.097 63.200 0.111 0.000 1.009 153 S HN 0.552 nan 8.310 nan 0.000 0.502 154 L N 4.457 125.785 121.223 0.175 0.000 2.337 154 L HA 0.474 4.810 4.340 -0.007 0.000 0.269 154 L C -2.187 174.801 176.870 0.196 0.000 1.018 154 L CA -1.904 53.035 54.840 0.165 0.000 0.876 154 L CB 1.287 43.440 42.059 0.157 0.000 1.236 154 L HN 0.546 nan 8.230 nan 0.000 0.436 155 P HA 0.521 nan 4.420 nan 0.000 0.274 155 P C -0.093 177.304 177.300 0.163 0.000 1.256 155 P CA 0.015 63.217 63.100 0.169 0.000 0.795 155 P CB 2.143 33.919 31.700 0.126 0.000 1.038 156 G N 0.001 108.901 108.800 0.167 0.000 2.427 156 G HA2 0.237 4.193 3.960 -0.007 0.000 0.306 156 G HA3 0.237 4.193 3.960 -0.007 0.000 0.306 156 G C -1.170 173.819 174.900 0.147 0.000 1.280 156 G CA -0.413 44.773 45.100 0.144 0.000 0.837 156 G HN 0.364 nan 8.290 nan 0.000 0.482 157 E N 0.444 120.738 120.200 0.158 0.000 3.167 157 E HA 0.247 4.593 4.350 -0.007 0.000 0.210 157 E C 1.442 178.167 176.600 0.209 0.000 1.004 157 E CA 0.165 56.698 56.400 0.221 0.000 1.256 157 E CB 0.787 30.639 29.700 0.255 0.000 1.193 157 E HN 0.631 nan 8.360 nan 0.000 0.448 158 G N 0.456 109.356 108.800 0.166 0.000 2.625 158 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.214 158 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.214 158 G C 1.371 176.402 174.900 0.217 0.000 1.132 158 G CA 0.626 45.840 45.100 0.191 0.000 0.782 158 G HN 0.385 nan 8.290 nan 0.000 0.538 159 G N -0.355 108.454 108.800 0.014 0.000 2.471 159 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.219 159 G HA3 -0.116 3.840 3.960 -0.007 0.000 0.219 159 G C 1.317 176.013 174.900 -0.341 0.000 1.125 159 G CA 0.386 45.348 45.100 -0.230 0.000 0.775 159 G HN 0.570 nan 8.290 nan 0.000 0.548 160 H N -0.120 119.029 119.070 0.132 0.000 2.529 160 H HA 0.169 4.721 4.556 -0.007 0.000 0.277 160 H C 1.421 176.891 175.328 0.237 0.000 1.004 160 H CA 0.059 56.201 56.048 0.157 0.000 1.167 160 H CB -0.291 29.539 29.762 0.114 0.000 1.445 160 H HN 0.286 nan 8.280 nan 0.000 0.554 161 V N 0.006 120.085 119.914 0.275 0.000 3.287 161 V HA 0.001 4.117 4.120 -0.007 0.000 0.306 161 V C 0.421 176.692 176.094 0.296 0.000 1.103 161 V CA -0.874 61.588 62.300 0.270 0.000 1.159 161 V CB 0.750 32.698 31.823 0.209 0.000 1.036 161 V HN 0.021 nan 8.190 nan 0.000 0.487 162 D N 1.896 122.461 120.400 0.276 0.000 2.525 162 D HA 0.053 4.689 4.640 -0.007 0.000 0.235 162 D C -0.174 176.237 176.300 0.186 0.000 1.137 162 D CA 0.299 54.407 54.000 0.179 0.000 0.868 162 D CB 0.189 41.073 40.800 0.140 0.000 1.180 162 D HN 0.662 nan 8.370 nan 0.000 0.465 163 F N 1.787 121.723 119.950 -0.023 0.000 2.578 163 F HA 0.227 4.750 4.527 -0.007 0.000 0.381 163 F C 0.002 175.813 175.800 0.019 0.000 1.069 163 F CA -1.521 56.483 58.000 0.008 0.000 1.231 163 F CB 0.212 39.192 39.000 -0.034 0.000 1.086 163 F HN 0.281 nan 8.300 nan 0.000 0.564 164 A N 9.239 131.895 122.820 -0.272 0.000 2.736 164 A HA 0.462 4.778 4.320 -0.007 0.000 0.335 164 A C -2.436 174.726 177.584 -0.704 0.000 1.446 164 A CA -1.473 50.310 52.037 -0.424 0.000 1.028 164 A CB -0.939 17.977 19.000 -0.140 0.000 1.154 164 A HN 0.586 nan 8.150 nan 0.000 0.507 165 P HA 0.134 nan 4.420 nan 0.000 0.272 165 P C -0.249 176.897 177.300 -0.256 0.000 1.223 165 P CA -0.113 62.596 63.100 -0.652 0.000 0.784 165 P CB 0.954 32.348 31.700 -0.509 0.000 0.923 166 N N -0.503 118.133 118.700 -0.106 0.000 2.160 166 N HA 0.041 4.777 4.740 -0.007 0.000 0.226 166 N C -0.503 174.992 175.510 -0.025 0.000 1.256 166 N CA -0.352 52.663 53.050 -0.059 0.000 0.890 166 N CB 0.146 38.616 38.487 -0.029 0.000 1.116 166 N HN 0.371 nan 8.380 nan 0.000 0.517 167 S N -1.243 114.449 115.700 -0.012 0.000 2.651 167 S HA 0.420 4.886 4.470 -0.007 0.000 0.279 167 S C 0.418 175.021 174.600 0.004 0.000 1.148 167 S CA -0.702 57.500 58.200 0.004 0.000 0.837 167 S CB 1.938 65.153 63.200 0.026 0.000 1.138 167 S HN -0.002 nan 8.310 nan 0.000 0.478 168 E N 0.787 120.991 120.200 0.008 0.000 2.077 168 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 168 E C 1.700 178.314 176.600 0.023 0.000 0.989 168 E CA 1.342 57.747 56.400 0.009 0.000 0.800 168 E CB -0.160 29.545 29.700 0.007 0.000 0.746 168 E HN 0.830 nan 8.360 nan 0.000 0.452 169 E N 1.322 121.541 120.200 0.032 0.000 2.058 169 E HA -0.262 4.084 4.350 -0.007 0.000 0.194 169 E C 1.872 178.513 176.600 0.069 0.000 0.997 169 E CA 1.302 57.728 56.400 0.044 0.000 0.801 169 E CB 0.052 29.781 29.700 0.047 0.000 0.746 169 E HN 0.265 nan 8.360 nan 0.000 0.450 170 E N -0.253 119.999 120.200 0.087 0.000 2.153 170 E HA -0.174 4.172 4.350 -0.007 0.000 0.194 170 E C 1.946 178.621 176.600 0.126 0.000 0.988 170 E CA 0.768 57.258 56.400 0.150 0.000 0.811 170 E CB -0.071 29.732 29.700 0.170 0.000 0.746 170 E HN 0.366 nan 8.360 nan 0.000 0.466 171 A N 1.020 123.865 122.820 0.041 0.000 1.929 171 A HA -0.130 4.186 4.320 -0.007 0.000 0.216 171 A C 2.119 179.728 177.584 0.042 0.000 1.176 171 A CA 0.781 52.826 52.037 0.012 0.000 0.628 171 A CB -0.451 18.539 19.000 -0.017 0.000 0.816 171 A HN 0.123 nan 8.150 nan 0.000 0.444 172 I N -0.215 120.381 120.570 0.042 0.000 2.208 172 I HA -0.298 3.868 4.170 -0.007 0.000 0.245 172 I C 2.288 178.438 176.117 0.056 0.000 1.097 172 I CA 1.459 62.782 61.300 0.039 0.000 1.363 172 I CB -0.300 37.717 38.000 0.028 0.000 1.051 172 I HN 0.316 nan 8.210 nan 0.000 0.413 173 I N 0.059 120.681 120.570 0.086 0.000 2.226 173 I HA -0.310 3.856 4.170 -0.007 0.000 0.245 173 I C 2.528 178.724 176.117 0.131 0.000 1.100 173 I CA 1.162 62.519 61.300 0.096 0.000 1.374 173 I CB -0.278 37.790 38.000 0.113 0.000 1.057 173 I HN 0.271 nan 8.210 nan 0.000 0.413 174 L N 0.690 122.042 121.223 0.214 0.000 1.978 174 L HA -0.316 4.020 4.340 -0.007 0.000 0.218 174 L C 2.547 179.479 176.870 0.103 0.000 1.075 174 L CA 1.996 56.964 54.840 0.215 0.000 0.767 174 L CB -0.280 41.859 42.059 0.134 0.000 0.890 174 L HN 0.235 nan 8.230 nan 0.000 0.434 175 E N -0.010 120.229 120.200 0.065 0.000 2.106 175 E HA -0.180 4.166 4.350 -0.007 0.000 0.192 175 E C 1.989 178.609 176.600 0.033 0.000 0.984 175 E CA 1.166 57.590 56.400 0.040 0.000 0.806 175 E CB -0.215 29.501 29.700 0.026 0.000 0.750 175 E HN 0.517 nan 8.360 nan 0.000 0.458 176 I N 0.135 120.724 120.570 0.031 0.000 2.163 176 I HA -0.298 3.868 4.170 -0.007 0.000 0.243 176 I C 2.048 178.176 176.117 0.018 0.000 1.085 176 I CA 1.006 62.316 61.300 0.018 0.000 1.347 176 I CB -0.183 37.822 38.000 0.008 0.000 1.044 176 I HN 0.121 nan 8.210 nan 0.000 0.408 177 L N -0.078 121.161 121.223 0.027 0.000 2.056 177 L HA -0.200 4.135 4.340 -0.007 0.000 0.207 177 L C 2.755 179.641 176.870 0.027 0.000 1.078 177 L CA 1.157 56.010 54.840 0.022 0.000 0.749 177 L CB -0.640 41.430 42.059 0.019 0.000 0.901 177 L HN 0.241 nan 8.230 nan 0.000 0.433 178 R N 0.619 121.142 120.500 0.037 0.000 2.096 178 R HA -0.171 4.165 4.340 -0.007 0.000 0.235 178 R C 2.246 178.565 176.300 0.031 0.000 1.127 178 R CA 1.450 57.572 56.100 0.036 0.000 0.968 178 R CB -0.195 30.128 30.300 0.039 0.000 0.861 178 R HN 0.339 nan 8.270 nan 0.000 0.440 179 A N 0.968 123.803 122.820 0.024 0.000 2.019 179 A HA -0.142 4.174 4.320 -0.007 0.000 0.219 179 A C 1.750 179.345 177.584 0.018 0.000 1.164 179 A CA 1.342 53.391 52.037 0.019 0.000 0.644 179 A CB -0.165 18.844 19.000 0.014 0.000 0.805 179 A HN 0.462 nan 8.150 nan 0.000 0.449 180 E N -0.413 119.798 120.200 0.018 0.000 2.079 180 E HA 0.075 4.421 4.350 -0.007 0.000 0.191 180 E C 1.160 177.773 176.600 0.021 0.000 0.961 180 E CA 0.607 57.016 56.400 0.016 0.000 0.823 180 E CB -0.203 29.503 29.700 0.011 0.000 0.789 180 E HN 0.734 nan 8.360 nan 0.000 0.459 181 I N -1.822 118.764 120.570 0.027 0.000 3.619 181 I HA 0.477 4.642 4.170 -0.007 0.000 0.284 181 I C 1.059 177.204 176.117 0.047 0.000 1.240 181 I CA -0.369 60.953 61.300 0.036 0.000 1.016 181 I CB 0.519 38.543 38.000 0.040 0.000 1.374 181 I HN -0.021 nan 8.210 nan 0.000 0.553 182 G N 0.380 109.220 108.800 0.067 0.000 2.618 182 G HA2 -0.001 3.955 3.960 -0.007 0.000 0.222 182 G HA3 -0.001 3.955 3.960 -0.007 0.000 0.222 182 G C 0.459 175.426 174.900 0.113 0.000 1.520 182 G CA 0.037 45.186 45.100 0.083 0.000 0.930 182 G HN 0.887 nan 8.290 nan 0.000 0.547 183 H N 0.500 119.597 119.070 0.045 0.000 2.886 183 H HA 0.292 4.844 4.556 -0.007 0.000 0.329 183 H C -0.948 174.427 175.328 0.079 0.000 1.044 183 H CA -0.063 56.021 56.048 0.060 0.000 1.456 183 H CB 0.817 30.613 29.762 0.056 0.000 1.464 183 H HN -0.032 nan 8.280 nan 0.000 0.573 184 V N 6.682 126.360 119.914 -0.393 0.000 2.311 184 V HA 0.067 4.183 4.120 -0.007 0.000 0.275 184 V C 0.420 176.289 176.094 -0.376 0.000 1.022 184 V CA -0.582 61.575 62.300 -0.238 0.000 0.830 184 V CB 0.710 32.527 31.823 -0.010 0.000 1.012 184 V HN 0.841 nan 8.190 nan 0.000 0.452 185 S N 4.136 119.681 115.700 -0.259 0.000 2.632 185 S HA 0.578 5.044 4.470 -0.007 0.000 0.267 185 S C 1.518 176.133 174.600 0.025 0.000 1.276 185 S CA 0.034 58.214 58.200 -0.034 0.000 0.998 185 S CB 1.693 64.995 63.200 0.170 0.000 0.953 185 S HN 0.932 nan 8.310 nan 0.000 0.547 186 A N 0.619 123.489 122.820 0.082 0.000 1.917 186 A HA -0.191 4.125 4.320 -0.007 0.000 0.219 186 A C 2.105 179.578 177.584 -0.186 0.000 1.182 186 A CA 2.004 54.027 52.037 -0.024 0.000 0.633 186 A CB -1.349 17.616 19.000 -0.058 0.000 0.819 186 A HN 1.028 nan 8.150 nan 0.000 0.448 187 E N -0.668 119.429 120.200 -0.171 0.000 2.118 187 E HA -0.269 4.077 4.350 -0.007 0.000 0.195 187 E C 2.103 178.648 176.600 -0.092 0.000 0.992 187 E CA 1.299 57.603 56.400 -0.160 0.000 0.804 187 E CB -0.096 29.502 29.700 -0.170 0.000 0.741 187 E HN 0.463 nan 8.360 nan 0.000 0.458 188 R N -0.584 119.871 120.500 -0.075 0.000 2.303 188 R HA -0.061 4.274 4.340 -0.007 0.000 0.225 188 R C 1.689 177.911 176.300 -0.130 0.000 1.114 188 R CA 0.814 56.870 56.100 -0.073 0.000 1.007 188 R CB 0.142 30.401 30.300 -0.068 0.000 0.861 188 R HN 0.141 nan 8.270 nan 0.000 0.471 189 V N -1.230 118.565 119.914 -0.198 0.000 3.473 189 V HA 0.237 4.353 4.120 -0.007 0.000 0.253 189 V C -0.071 175.992 176.094 -0.051 0.000 1.340 189 V CA 0.058 62.219 62.300 -0.231 0.000 1.103 189 V CB 0.510 31.959 31.823 -0.622 0.000 0.881 189 V HN 0.045 nan 8.190 nan 0.000 0.451 190 L N 2.243 123.425 121.223 -0.067 0.000 2.417 190 L HA 0.615 4.951 4.340 -0.007 0.000 0.258 190 L C -0.372 176.578 176.870 0.135 0.000 1.088 190 L CA 0.172 55.051 54.840 0.065 0.000 0.975 190 L CB 0.522 42.445 42.059 -0.227 0.000 1.341 190 L HN 0.426 nan 8.230 nan 0.000 0.431 191 S N -0.763 115.076 115.700 0.232 0.000 2.688 191 S HA 0.276 4.742 4.470 -0.007 0.000 0.266 191 S C 0.582 175.192 174.600 0.015 0.000 1.061 191 S CA -0.305 57.957 58.200 0.102 0.000 0.844 191 S CB 0.734 63.943 63.200 0.016 0.000 1.103 191 S HN 0.365 nan 8.310 nan 0.000 0.471 192 G N 0.923 109.703 108.800 -0.033 0.000 2.514 192 G HA2 -0.050 3.906 3.960 -0.007 0.000 0.217 192 G HA3 -0.050 3.906 3.960 -0.007 0.000 0.217 192 G C -1.011 173.848 174.900 -0.069 0.000 1.198 192 G CA 1.600 46.653 45.100 -0.079 0.000 0.780 192 G HN 0.624 nan 8.290 nan 0.000 0.565 193 P HA -0.025 nan 4.420 nan 0.000 0.219 193 P C 2.038 179.323 177.300 -0.026 0.000 1.146 193 P CA 1.582 64.665 63.100 -0.029 0.000 0.808 193 P CB -0.369 31.323 31.700 -0.013 0.000 0.779 194 G N -0.188 108.599 108.800 -0.020 0.000 2.418 194 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.217 194 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.217 194 G C 1.448 176.340 174.900 -0.013 0.000 1.158 194 G CA 0.436 45.528 45.100 -0.015 0.000 0.771 194 G HN 0.228 nan 8.290 nan 0.000 0.545 195 L N 0.284 121.477 121.223 -0.051 0.000 2.079 195 L HA -0.111 4.225 4.340 -0.007 0.000 0.210 195 L C 2.947 179.796 176.870 -0.035 0.000 1.081 195 L CA 0.562 55.345 54.840 -0.095 0.000 0.752 195 L CB -0.502 41.413 42.059 -0.239 0.000 0.896 195 L HN 0.103 nan 8.230 nan 0.000 0.433 196 V N -0.153 119.745 119.914 -0.027 0.000 2.453 196 V HA -0.211 3.905 4.120 -0.007 0.000 0.247 196 V C 2.196 178.353 176.094 0.106 0.000 1.048 196 V CA 1.539 63.862 62.300 0.039 0.000 1.049 196 V CB -0.652 31.170 31.823 -0.001 0.000 0.672 196 V HN 0.465 nan 8.190 nan 0.000 0.457 197 N N 0.469 119.191 118.700 0.036 0.000 2.069 197 N HA -0.137 4.599 4.740 -0.007 0.000 0.191 197 N C 1.794 177.310 175.510 0.009 0.000 1.031 197 N CA 1.442 54.500 53.050 0.014 0.000 0.852 197 N CB -0.512 37.962 38.487 -0.023 0.000 1.018 197 N HN 0.372 nan 8.380 nan 0.000 0.423 198 L N -0.287 120.943 121.223 0.011 0.000 2.017 198 L HA -0.210 4.125 4.340 -0.007 0.000 0.208 198 L C 2.400 179.294 176.870 0.039 0.000 1.073 198 L CA 1.359 56.207 54.840 0.013 0.000 0.745 198 L CB -0.612 41.461 42.059 0.024 0.000 0.894 198 L HN 0.201 nan 8.230 nan 0.000 0.432 199 Y N 0.880 121.153 120.300 -0.045 0.000 2.128 199 Y HA -0.293 4.253 4.550 -0.007 0.000 0.284 199 Y C 2.718 178.601 175.900 -0.028 0.000 1.154 199 Y CA 1.563 59.638 58.100 -0.042 0.000 1.149 199 Y CB -0.242 38.182 38.460 -0.061 0.000 0.976 199 Y HN -0.037 nan 8.280 nan 0.000 0.505 200 R N 0.286 120.676 120.500 -0.183 0.000 2.073 200 R HA -0.141 4.195 4.340 -0.007 0.000 0.234 200 R C 2.605 178.777 176.300 -0.213 0.000 1.134 200 R CA 1.345 57.277 56.100 -0.279 0.000 0.952 200 R CB -0.708 29.562 30.300 -0.049 0.000 0.850 200 R HN 0.500 nan 8.270 nan 0.000 0.433 201 A N 0.970 123.722 122.820 -0.112 0.000 1.930 201 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 201 A C 2.132 179.667 177.584 -0.081 0.000 1.175 201 A CA 1.151 53.145 52.037 -0.072 0.000 0.627 201 A CB -0.423 18.561 19.000 -0.028 0.000 0.815 201 A HN 0.187 nan 8.150 nan 0.000 0.443 202 I N -0.642 119.868 120.570 -0.100 0.000 2.252 202 I HA -0.201 3.965 4.170 -0.007 0.000 0.245 202 I C 2.352 178.395 176.117 -0.124 0.000 1.102 202 I CA 1.011 62.262 61.300 -0.081 0.000 1.385 202 I CB -0.273 37.694 38.000 -0.054 0.000 1.064 202 I HN 0.150 nan 8.210 nan 0.000 0.414 203 V N 0.979 120.749 119.914 -0.239 0.000 2.295 203 V HA -0.301 3.815 4.120 -0.007 0.000 0.246 203 V C 2.426 178.435 176.094 -0.141 0.000 1.049 203 V CA 1.863 64.022 62.300 -0.234 0.000 1.024 203 V CB -0.688 30.884 31.823 -0.419 0.000 0.648 203 V HN 0.385 nan 8.190 nan 0.000 0.447 204 K N 0.282 120.602 120.400 -0.133 0.000 2.103 204 K HA -0.138 4.178 4.320 -0.007 0.000 0.207 204 K C 2.204 178.773 176.600 -0.052 0.000 1.048 204 K CA 1.501 57.740 56.287 -0.079 0.000 0.930 204 K CB -0.408 32.053 32.500 -0.066 0.000 0.716 204 K HN 0.485 nan 8.250 nan 0.000 0.444 205 A N 1.292 124.083 122.820 -0.048 0.000 2.067 205 A HA -0.151 4.165 4.320 -0.007 0.000 0.219 205 A C 1.405 178.976 177.584 -0.023 0.000 1.158 205 A CA 1.503 53.525 52.037 -0.025 0.000 0.661 205 A CB -0.113 18.879 19.000 -0.014 0.000 0.801 205 A HN 0.201 nan 8.150 nan 0.000 0.452 206 D N -0.282 120.097 120.400 -0.034 0.000 2.427 206 D HA 0.072 4.708 4.640 -0.007 0.000 0.224 206 D C -0.217 176.068 176.300 -0.025 0.000 1.157 206 D CA -0.157 53.828 54.000 -0.025 0.000 0.828 206 D CB -0.475 40.310 40.800 -0.026 0.000 0.974 206 D HN 0.239 nan 8.370 nan 0.000 0.498 207 N N 1.007 119.690 118.700 -0.028 0.000 2.756 207 N HA -0.196 4.540 4.740 -0.007 0.000 0.248 207 N C -0.477 175.017 175.510 -0.026 0.000 1.062 207 N CA 0.673 53.709 53.050 -0.023 0.000 0.696 207 N CB -0.721 37.757 38.487 -0.014 0.000 0.946 207 N HN 0.486 nan 8.380 nan 0.000 0.548 208 R N -0.663 119.813 120.500 -0.039 0.000 2.885 208 R HA 0.601 4.937 4.340 -0.007 0.000 0.260 208 R C -0.666 175.605 176.300 -0.049 0.000 1.107 208 R CA -0.958 55.120 56.100 -0.038 0.000 0.978 208 R CB 0.870 31.145 30.300 -0.040 0.000 1.227 208 R HN -0.104 nan 8.270 nan 0.000 0.473 209 L N 2.484 123.684 121.223 -0.039 0.000 2.322 209 L HA 0.518 4.854 4.340 -0.007 0.000 0.281 209 L C -2.028 174.818 176.870 -0.040 0.000 1.014 209 L CA -2.313 52.505 54.840 -0.036 0.000 0.815 209 L CB 0.742 42.793 42.059 -0.013 0.000 1.247 209 L HN 0.503 nan 8.230 nan 0.000 0.421 210 P HA 0.307 nan 4.420 nan 0.000 0.276 210 P C -0.624 176.749 177.300 0.121 0.000 1.244 210 P CA -0.563 62.518 63.100 -0.031 0.000 0.801 210 P CB 1.345 32.986 31.700 -0.098 0.000 1.006 211 E N 0.455 120.817 120.200 0.271 0.000 2.312 211 E HA 0.135 4.481 4.350 -0.007 0.000 0.259 211 E C 0.238 176.935 176.600 0.163 0.000 1.122 211 E CA -0.653 55.845 56.400 0.164 0.000 0.922 211 E CB 0.318 30.078 29.700 0.101 0.000 1.109 211 E HN 0.337 nan 8.360 nan 0.000 0.442 212 N N 1.869 120.608 118.700 0.066 0.000 3.103 212 N HA 0.048 4.784 4.740 -0.007 0.000 0.305 212 N C -1.151 174.347 175.510 -0.020 0.000 1.232 212 N CA 0.132 53.203 53.050 0.035 0.000 1.190 212 N CB -0.448 38.048 38.487 0.015 0.000 1.461 212 N HN 0.337 nan 8.380 nan 0.000 0.538 213 L N 1.054 122.237 121.223 -0.066 0.000 2.421 213 L HA 0.359 4.694 4.340 -0.007 0.000 0.263 213 L C 0.770 177.551 176.870 -0.148 0.000 1.122 213 L CA -0.771 53.954 54.840 -0.191 0.000 0.804 213 L CB 0.787 42.560 42.059 -0.477 0.000 1.150 213 L HN 0.198 nan 8.230 nan 0.000 0.457 214 K N 1.690 122.000 120.400 -0.149 0.000 2.106 214 K HA 0.313 4.629 4.320 -0.007 0.000 0.246 214 K C -1.739 174.772 176.600 -0.147 0.000 0.987 214 K CA -1.426 54.791 56.287 -0.117 0.000 0.904 214 K CB 0.964 33.408 32.500 -0.093 0.000 1.071 214 K HN 0.116 nan 8.250 nan 0.000 0.453 215 P HA -0.206 nan 4.420 nan 0.000 0.215 215 P C 0.215 177.419 177.300 -0.160 0.000 1.157 215 P CA 1.614 64.627 63.100 -0.144 0.000 0.874 215 P CB 0.249 31.884 31.700 -0.109 0.000 0.790 216 K N -0.862 119.463 120.400 -0.125 0.000 2.211 216 K HA -0.117 4.199 4.320 -0.007 0.000 0.203 216 K C 1.620 178.137 176.600 -0.139 0.000 1.050 216 K CA 1.151 57.369 56.287 -0.116 0.000 0.945 216 K CB -0.382 32.070 32.500 -0.081 0.000 0.732 216 K HN 0.173 nan 8.250 nan 0.000 0.451 217 D N 0.833 121.137 120.400 -0.159 0.000 2.144 217 D HA -0.127 4.509 4.640 -0.007 0.000 0.200 217 D C 1.832 177.993 176.300 -0.232 0.000 0.978 217 D CA 0.889 54.779 54.000 -0.182 0.000 0.833 217 D CB 0.051 40.728 40.800 -0.205 0.000 0.961 217 D HN 0.109 nan 8.370 nan 0.000 0.470 218 I N 1.618 122.024 120.570 -0.273 0.000 2.179 218 I HA -0.213 3.952 4.170 -0.007 0.000 0.242 218 I C 2.722 178.644 176.117 -0.325 0.000 1.088 218 I CA 1.424 62.539 61.300 -0.308 0.000 1.357 218 I CB -1.824 35.993 38.000 -0.305 0.000 1.051 218 I HN 0.081 nan 8.210 nan 0.000 0.409 219 T N -1.058 113.295 114.554 -0.334 0.000 2.777 219 T HA -0.210 4.136 4.350 -0.007 0.000 0.266 219 T C 1.769 176.316 174.700 -0.255 0.000 1.040 219 T CA 1.417 63.286 62.100 -0.385 0.000 1.141 219 T CB -0.488 68.214 68.868 -0.276 0.000 0.868 219 T HN 0.430 nan 8.240 nan 0.000 0.444 220 E N 1.331 121.428 120.200 -0.172 0.000 2.038 220 E HA -0.188 4.158 4.350 -0.007 0.000 0.195 220 E C 2.513 179.049 176.600 -0.107 0.000 1.000 220 E CA 1.068 57.401 56.400 -0.111 0.000 0.803 220 E CB -0.067 29.578 29.700 -0.093 0.000 0.750 220 E HN 0.543 nan 8.360 nan 0.000 0.448 221 R N -0.043 120.378 120.500 -0.131 0.000 2.115 221 R HA 0.036 4.372 4.340 -0.007 0.000 0.226 221 R C 2.402 178.641 176.300 -0.102 0.000 1.100 221 R CA 0.786 56.825 56.100 -0.102 0.000 0.980 221 R CB -0.189 30.047 30.300 -0.106 0.000 0.875 221 R HN 0.184 nan 8.270 nan 0.000 0.445 222 A N 1.656 124.361 122.820 -0.191 0.000 1.877 222 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 222 A C 2.170 179.684 177.584 -0.117 0.000 1.186 222 A CA 1.075 52.973 52.037 -0.232 0.000 0.620 222 A CB -0.576 18.079 19.000 -0.574 0.000 0.822 222 A HN 0.152 nan 8.150 nan 0.000 0.443 223 L N -0.881 120.262 121.223 -0.133 0.000 2.042 223 L HA -0.232 4.104 4.340 -0.007 0.000 0.210 223 L C 2.847 179.758 176.870 0.068 0.000 1.076 223 L CA 1.409 56.270 54.840 0.035 0.000 0.749 223 L CB -0.581 41.493 42.059 0.025 0.000 0.893 223 L HN 0.470 nan 8.230 nan 0.000 0.432 224 A N -1.412 121.420 122.820 0.020 0.000 2.238 224 A HA -0.117 4.199 4.320 -0.007 0.000 0.208 224 A C 0.845 178.453 177.584 0.039 0.000 1.177 224 A CA 0.618 52.671 52.037 0.027 0.000 0.804 224 A CB -0.338 18.665 19.000 0.004 0.000 0.823 224 A HN 0.531 nan 8.150 nan 0.000 0.482 225 D N -0.715 119.719 120.400 0.057 0.000 2.751 225 D HA -0.163 4.473 4.640 -0.007 0.000 0.233 225 D C 0.967 177.289 176.300 0.037 0.000 1.149 225 D CA 1.209 55.248 54.000 0.065 0.000 0.682 225 D CB -1.301 39.544 40.800 0.076 0.000 1.068 225 D HN 0.567 nan 8.370 nan 0.000 0.429 226 S N -1.965 113.745 115.700 0.017 0.000 2.557 226 S HA 0.290 4.756 4.470 -0.007 0.000 0.223 226 S C 0.505 175.109 174.600 0.008 0.000 0.969 226 S CA 0.056 58.262 58.200 0.009 0.000 0.927 226 S CB 0.635 63.833 63.200 -0.003 0.000 0.806 226 S HN 0.567 nan 8.310 nan 0.000 0.489 227 C N 2.267 121.575 119.300 0.013 0.000 2.705 227 C HA 0.551 5.007 4.460 -0.007 0.000 0.369 227 C C 1.636 176.653 174.990 0.044 0.000 1.069 227 C CA 0.132 59.166 59.018 0.027 0.000 1.260 227 C CB 0.387 28.136 27.740 0.016 0.000 1.764 227 C HN 0.592 nan 8.230 nan 0.000 0.469 228 T N 0.480 115.065 114.554 0.053 0.000 2.833 228 T HA -0.137 4.209 4.350 -0.007 0.000 0.269 228 T C 1.058 175.801 174.700 0.071 0.000 1.054 228 T CA 2.127 64.263 62.100 0.059 0.000 1.135 228 T CB -0.166 68.732 68.868 0.049 0.000 0.869 228 T HN 0.784 nan 8.240 nan 0.000 0.466 229 D N 0.925 121.380 120.400 0.092 0.000 2.097 229 D HA -0.030 4.606 4.640 -0.007 0.000 0.197 229 D C 2.438 178.834 176.300 0.161 0.000 0.984 229 D CA 1.156 55.230 54.000 0.124 0.000 0.826 229 D CB -0.688 40.208 40.800 0.160 0.000 0.973 229 D HN 0.464 nan 8.370 nan 0.000 0.460 230 C N 0.844 120.226 119.300 0.137 0.000 2.429 230 C HA -0.052 4.404 4.460 -0.007 0.000 0.277 230 C C 2.693 177.657 174.990 -0.043 0.000 1.262 230 C CA 0.112 59.139 59.018 0.015 0.000 1.733 230 C CB -0.830 26.851 27.740 -0.099 0.000 2.010 230 C HN 0.336 nan 8.230 nan 0.000 0.483 231 R N 0.790 121.291 120.500 0.002 0.000 2.083 231 R HA -0.182 4.154 4.340 -0.007 0.000 0.237 231 R C 2.429 178.802 176.300 0.122 0.000 1.137 231 R CA 1.805 57.939 56.100 0.056 0.000 0.951 231 R CB -0.284 30.095 30.300 0.131 0.000 0.851 231 R HN 0.342 nan 8.270 nan 0.000 0.434 232 R N 0.462 121.025 120.500 0.105 0.000 2.091 232 R HA -0.080 4.256 4.340 -0.007 0.000 0.238 232 R C 1.995 178.356 176.300 0.101 0.000 1.136 232 R CA 1.905 58.071 56.100 0.110 0.000 0.959 232 R CB -0.723 29.626 30.300 0.082 0.000 0.856 232 R HN 0.340 nan 8.270 nan 0.000 0.437 233 A N 0.622 123.483 122.820 0.069 0.000 1.873 233 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 233 A C 2.300 179.905 177.584 0.034 0.000 1.193 233 A CA 1.730 53.797 52.037 0.051 0.000 0.629 233 A CB -0.844 18.180 19.000 0.040 0.000 0.826 233 A HN 0.410 nan 8.150 nan 0.000 0.447 234 L N -0.558 120.623 121.223 -0.070 0.000 2.109 234 L HA -0.116 4.220 4.340 -0.007 0.000 0.207 234 L C 2.678 179.693 176.870 0.242 0.000 1.086 234 L CA 1.668 56.403 54.840 -0.175 0.000 0.760 234 L CB -0.364 41.248 42.059 -0.745 0.000 0.910 234 L HN 0.398 nan 8.230 nan 0.000 0.437 235 S N 0.093 116.011 115.700 0.362 0.000 2.382 235 S HA -0.157 4.309 4.470 -0.007 0.000 0.228 235 S C 1.868 176.643 174.600 0.291 0.000 1.027 235 S CA 1.123 59.562 58.200 0.398 0.000 0.991 235 S CB -0.144 63.228 63.200 0.286 0.000 0.823 235 S HN 0.352 nan 8.310 nan 0.000 0.469 236 L N -0.205 121.159 121.223 0.234 0.000 2.179 236 L HA 0.016 4.352 4.340 -0.007 0.000 0.208 236 L C 2.148 179.162 176.870 0.241 0.000 1.096 236 L CA 0.883 55.843 54.840 0.201 0.000 0.779 236 L CB -0.446 41.706 42.059 0.154 0.000 0.922 236 L HN 0.300 nan 8.230 nan 0.000 0.443 237 F N 0.462 120.478 119.950 0.109 0.000 2.126 237 F HA -0.293 4.230 4.527 -0.007 0.000 0.299 237 F C 2.510 178.467 175.800 0.261 0.000 1.096 237 F CA 1.692 59.766 58.000 0.123 0.000 1.255 237 F CB -0.349 38.680 39.000 0.049 0.000 0.997 237 F HN 0.047 nan 8.300 nan 0.000 0.479 238 C N 0.025 119.629 119.300 0.506 0.000 2.429 238 C HA -0.138 4.318 4.460 -0.007 0.000 0.277 238 C C 2.997 178.186 174.990 0.332 0.000 1.262 238 C CA 1.127 60.449 59.018 0.508 0.000 1.733 238 C CB -1.305 26.756 27.740 0.535 0.000 2.010 238 C HN 0.589 nan 8.230 nan 0.000 0.483 239 V N 0.230 120.281 119.914 0.227 0.000 2.358 239 V HA -0.019 4.097 4.120 -0.007 0.000 0.246 239 V C 1.382 177.551 176.094 0.126 0.000 1.047 239 V CA 1.233 63.620 62.300 0.145 0.000 1.035 239 V CB -0.817 31.075 31.823 0.114 0.000 0.658 239 V HN 0.492 nan 8.190 nan 0.000 0.452 243 R N -0.340 120.181 120.500 0.036 0.000 2.091 243 R HA 0.019 4.355 4.340 -0.007 0.000 0.238 243 R C 2.226 178.537 176.300 0.018 0.000 1.136 243 R CA 1.739 57.847 56.100 0.012 0.000 0.959 243 R CB -0.436 29.896 30.300 0.052 0.000 0.856 243 R HN 0.359 nan 8.270 nan 0.000 0.437 244 F N 0.740 120.665 119.950 -0.042 0.000 2.102 244 F HA -0.087 4.435 4.527 -0.007 0.000 0.298 244 F C 2.283 177.935 175.800 -0.247 0.000 1.105 244 F CA 1.786 59.716 58.000 -0.116 0.000 1.239 244 F CB -0.591 38.358 39.000 -0.085 0.000 0.991 244 F HN 0.017 nan 8.300 nan 0.000 0.474 245 G N -0.506 108.287 108.800 -0.011 0.000 2.442 245 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.219 245 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.219 245 G C 1.881 176.762 174.900 -0.032 0.000 1.141 245 G CA 0.716 45.797 45.100 -0.033 0.000 0.763 245 G HN 0.606 nan 8.290 nan 0.000 0.554 246 G N 0.750 109.386 108.800 -0.273 0.000 2.422 246 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.218 246 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.218 246 G C 1.733 176.376 174.900 -0.429 0.000 1.140 246 G CA 0.936 45.561 45.100 -0.792 0.000 0.775 246 G HN 0.380 nan 8.290 nan 0.000 0.545 247 N N 0.759 119.245 118.700 -0.356 0.000 2.084 247 N HA -0.042 4.694 4.740 -0.007 0.000 0.190 247 N C 2.315 177.639 175.510 -0.311 0.000 1.030 247 N CA 0.689 53.536 53.050 -0.338 0.000 0.849 247 N CB -0.466 37.792 38.487 -0.381 0.000 1.012 247 N HN 0.291 nan 8.380 nan 0.000 0.423 248 L N 0.812 121.821 121.223 -0.355 0.000 2.043 248 L HA -0.186 4.149 4.340 -0.007 0.000 0.212 248 L C 2.455 179.311 176.870 -0.022 0.000 1.075 248 L CA 1.414 56.157 54.840 -0.162 0.000 0.752 248 L CB -0.623 41.334 42.059 -0.170 0.000 0.891 248 L HN 0.130 nan 8.230 nan 0.000 0.432 249 A N 0.183 122.986 122.820 -0.029 0.000 1.877 249 A HA -0.156 4.160 4.320 -0.007 0.000 0.216 249 A C 2.259 179.864 177.584 0.036 0.000 1.186 249 A CA 1.485 53.555 52.037 0.054 0.000 0.620 249 A CB -0.713 18.344 19.000 0.096 0.000 0.822 249 A HN 0.348 nan 8.150 nan 0.000 0.443 250 L N -0.022 121.157 121.223 -0.074 0.000 2.046 250 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 250 L C 2.617 179.373 176.870 -0.189 0.000 1.077 250 L CA 1.602 56.331 54.840 -0.186 0.000 0.747 250 L CB -0.579 41.286 42.059 -0.323 0.000 0.896 250 L HN 0.597 nan 8.230 nan 0.000 0.432 251 N N 0.444 119.050 118.700 -0.158 0.000 2.188 251 N HA -0.163 4.573 4.740 -0.007 0.000 0.184 251 N C 1.371 176.812 175.510 -0.114 0.000 1.018 251 N CA 1.211 54.170 53.050 -0.151 0.000 0.858 251 N CB 0.272 38.669 38.487 -0.149 0.000 0.989 251 N HN 0.213 nan 8.380 nan 0.000 0.426 252 L N 0.394 121.573 121.223 -0.072 0.000 3.014 252 L HA 0.372 4.707 4.340 -0.007 0.000 0.263 252 L C 0.409 177.233 176.870 -0.077 0.000 1.207 252 L CA 0.295 55.095 54.840 -0.067 0.000 1.017 252 L CB 0.226 42.231 42.059 -0.089 0.000 1.360 252 L HN 0.222 nan 8.230 nan 0.000 0.560 253 G N 0.108 108.840 108.800 -0.114 0.000 2.350 253 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.298 253 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.298 253 G C 0.553 174.985 174.900 -0.781 0.000 1.037 253 G CA 0.663 45.518 45.100 -0.409 0.000 1.074 253 G HN 0.256 nan 8.290 nan 0.000 0.511 254 T N 0.677 114.987 114.554 -0.407 0.000 4.058 254 T HA 0.376 4.722 4.350 -0.007 0.000 0.252 254 T C 1.542 176.239 174.700 -0.005 0.000 1.264 254 T CA -0.119 61.923 62.100 -0.097 0.000 1.094 254 T CB -0.514 68.416 68.868 0.103 0.000 1.316 254 T HN 0.390 nan 8.240 nan 0.000 0.872 255 F N -0.341 119.723 119.950 0.190 0.000 2.661 255 F HA 0.193 4.716 4.527 -0.007 0.000 0.298 255 F C 2.443 178.358 175.800 0.191 0.000 1.137 255 F CA -0.428 57.659 58.000 0.145 0.000 1.454 255 F CB -0.005 39.041 39.000 0.077 0.000 1.103 255 F HN 0.436 nan 8.300 nan 0.000 0.577 256 G N 0.302 109.324 108.800 0.369 0.000 2.625 256 G HA2 0.324 4.279 3.960 -0.007 0.000 0.214 256 G HA3 0.324 4.279 3.960 -0.007 0.000 0.214 256 G C 0.706 175.857 174.900 0.418 0.000 1.132 256 G CA 0.577 45.905 45.100 0.381 0.000 0.782 256 G HN 0.609 nan 8.290 nan 0.000 0.538 257 G N -2.166 106.861 108.800 0.379 0.000 2.465 257 G HA2 0.212 4.168 3.960 -0.007 0.000 0.681 257 G HA3 0.212 4.168 3.960 -0.007 0.000 0.681 257 G C -1.243 173.884 174.900 0.378 0.000 1.340 257 G CA -0.509 44.807 45.100 0.359 0.000 0.884 257 G HN 0.675 nan 8.290 nan 0.000 0.650 258 V N 1.489 121.511 119.914 0.180 0.000 2.448 258 V HA 0.763 4.879 4.120 -0.007 0.000 0.295 258 V C -0.528 175.618 176.094 0.087 0.000 1.025 258 V CA -0.598 61.880 62.300 0.297 0.000 0.859 258 V CB 1.241 33.288 31.823 0.373 0.000 0.988 258 V HN 0.619 nan 8.190 nan 0.000 0.431 259 F N 4.588 124.693 119.950 0.257 0.000 2.495 259 F HA 0.635 5.158 4.527 -0.006 0.000 0.327 259 F C 0.116 175.952 175.800 0.060 0.000 1.103 259 F CA -0.884 57.216 58.000 0.166 0.000 0.949 259 F CB 1.682 40.736 39.000 0.090 0.000 1.142 259 F HN 0.232 nan 8.300 nan 0.000 0.457 260 I N 3.063 123.669 120.570 0.059 0.000 2.330 260 I HA 0.474 4.640 4.170 -0.007 0.000 0.289 260 I C 0.093 176.167 176.117 -0.071 0.000 1.001 260 I CA -0.797 60.380 61.300 -0.206 0.000 1.193 260 I CB 1.235 38.975 38.000 -0.433 0.000 1.345 260 I HN 0.703 nan 8.210 nan 0.000 0.461 261 A N 4.915 127.726 122.820 -0.015 0.000 2.440 261 A HA 0.505 4.821 4.320 -0.007 0.000 0.251 261 A C 0.717 178.269 177.584 -0.053 0.000 1.089 261 A CA -0.223 51.809 52.037 -0.008 0.000 0.779 261 A CB 0.163 19.199 19.000 0.061 0.000 1.022 261 A HN 0.866 nan 8.150 nan 0.000 0.492 262 G N 1.126 109.881 108.800 -0.075 0.000 2.356 262 G HA2 0.448 4.404 3.960 -0.007 0.000 0.273 262 G HA3 0.448 4.404 3.960 -0.007 0.000 0.273 262 G C 0.575 175.436 174.900 -0.066 0.000 1.213 262 G CA 0.339 45.371 45.100 -0.114 0.000 0.955 262 G HN 1.139 nan 8.290 nan 0.000 0.454 263 G N 2.000 110.752 108.800 -0.081 0.000 2.542 263 G HA2 0.222 4.178 3.960 -0.007 0.000 0.208 263 G HA3 0.222 4.178 3.960 -0.007 0.000 0.208 263 G C 1.441 176.279 174.900 -0.103 0.000 1.976 263 G CA 0.284 45.352 45.100 -0.052 0.000 0.722 263 G HN 0.858 nan 8.290 nan 0.000 0.798 264 I N -0.012 120.502 120.570 -0.095 0.000 2.928 264 I HA 0.124 4.290 4.170 -0.007 0.000 0.266 264 I C 2.075 177.957 176.117 -0.392 0.000 1.234 264 I CA 0.358 61.595 61.300 -0.105 0.000 1.483 264 I CB -0.136 37.868 38.000 0.007 0.000 1.097 264 I HN 0.034 nan 8.210 nan 0.000 0.455 265 V N 2.288 121.840 119.914 -0.603 0.000 2.307 265 V HA -0.082 4.034 4.120 -0.007 0.000 0.245 265 V C -0.006 175.448 176.094 -1.067 0.000 1.045 265 V CA 2.032 63.578 62.300 -1.258 0.000 1.024 265 V CB -1.887 29.305 31.823 -1.052 0.000 0.651 265 V HN 0.365 nan 8.190 nan 0.000 0.449 266 P HA -0.183 nan 4.420 nan 0.000 0.222 266 P C 1.563 178.710 177.300 -0.255 0.000 1.142 266 P CA 1.259 64.164 63.100 -0.326 0.000 0.788 266 P CB -0.141 31.439 31.700 -0.199 0.000 0.767 267 R N 0.329 120.656 120.500 -0.288 0.000 2.276 267 R HA -0.021 4.315 4.340 -0.007 0.000 0.203 267 R C 0.428 176.757 176.300 0.049 0.000 1.017 267 R CA 0.854 56.902 56.100 -0.086 0.000 1.010 267 R CB -0.397 29.894 30.300 -0.015 0.000 0.900 267 R HN 0.237 nan 8.270 nan 0.000 0.469 268 F N -1.962 117.965 119.950 -0.038 0.000 2.733 268 F HA 0.319 4.842 4.527 -0.007 0.000 0.380 268 F C 0.540 176.439 175.800 0.164 0.000 1.324 268 F CA -1.099 56.925 58.000 0.039 0.000 1.178 268 F CB -0.128 38.849 39.000 -0.037 0.000 1.093 268 F HN -0.171 nan 8.300 nan 0.000 0.512 269 L N 1.143 122.384 121.223 0.029 0.000 2.013 269 L HA -0.153 4.183 4.340 -0.007 0.000 0.212 269 L C 2.206 179.245 176.870 0.281 0.000 1.073 269 L CA 2.112 57.006 54.840 0.090 0.000 0.753 269 L CB -0.353 41.727 42.059 0.035 0.000 0.890 269 L HN 0.234 nan 8.230 nan 0.000 0.432 270 E N -0.961 119.388 120.200 0.249 0.000 2.106 270 E HA -0.248 4.098 4.350 -0.007 0.000 0.192 270 E C 2.169 178.947 176.600 0.297 0.000 0.984 270 E CA 1.456 57.996 56.400 0.232 0.000 0.806 270 E CB -0.711 29.089 29.700 0.166 0.000 0.750 270 E HN 0.608 nan 8.360 nan 0.000 0.458 271 F N 0.567 120.668 119.950 0.252 0.000 2.171 271 F HA -0.203 4.320 4.527 -0.007 0.000 0.300 271 F C 2.162 178.164 175.800 0.336 0.000 1.090 271 F CA 1.058 59.219 58.000 0.268 0.000 1.293 271 F CB -0.130 39.032 39.000 0.270 0.000 1.013 271 F HN -0.024 nan 8.300 nan 0.000 0.486 272 F N 1.247 121.510 119.950 0.522 0.000 2.146 272 F HA -0.112 4.411 4.527 -0.006 0.000 0.298 272 F C 2.231 178.165 175.800 0.223 0.000 1.096 272 F CA 1.749 59.972 58.000 0.371 0.000 1.275 272 F CB -0.511 38.596 39.000 0.179 0.000 1.008 272 F HN -0.198 nan 8.300 nan 0.000 0.480 273 K N -0.116 120.472 120.400 0.313 0.000 2.097 273 K HA -0.053 4.263 4.320 -0.007 0.000 0.205 273 K C 2.055 178.706 176.600 0.085 0.000 1.050 273 K CA 1.074 57.526 56.287 0.275 0.000 0.938 273 K CB -0.391 32.254 32.500 0.241 0.000 0.718 273 K HN 0.309 nan 8.250 nan 0.000 0.442 274 A N 1.248 124.082 122.820 0.023 0.000 2.206 274 A HA -0.007 4.309 4.320 -0.007 0.000 0.211 274 A C 1.122 178.625 177.584 -0.136 0.000 1.158 274 A CA 0.370 52.365 52.037 -0.069 0.000 0.761 274 A CB -0.260 18.668 19.000 -0.122 0.000 0.801 274 A HN 0.331 nan 8.150 nan 0.000 0.473 275 S N -1.362 114.258 115.700 -0.132 0.000 2.661 275 S HA 0.455 4.920 4.470 -0.007 0.000 0.265 275 S C 1.111 175.690 174.600 -0.035 0.000 1.225 275 S CA 0.073 58.206 58.200 -0.113 0.000 0.986 275 S CB 1.012 64.198 63.200 -0.024 0.000 1.008 275 S HN 0.531 nan 8.310 nan 0.000 0.565 276 G N -0.395 108.412 108.800 0.012 0.000 3.210 276 G HA2 0.108 4.064 3.960 -0.007 0.000 0.220 276 G HA3 0.108 4.064 3.960 -0.007 0.000 0.220 276 G C 0.587 175.516 174.900 0.048 0.000 1.200 276 G CA -0.229 44.891 45.100 0.033 0.000 0.834 276 G HN 0.676 nan 8.290 nan 0.000 0.524 277 F N 1.762 121.637 119.950 -0.126 0.000 2.027 277 F HA -0.226 4.297 4.527 -0.007 0.000 0.297 277 F C 2.644 178.429 175.800 -0.023 0.000 1.129 277 F CA 2.107 60.014 58.000 -0.154 0.000 1.195 277 F CB 0.042 38.697 39.000 -0.574 0.000 0.960 277 F HN 0.211 nan 8.300 nan 0.000 0.485 278 R N 0.870 121.382 120.500 0.020 0.000 2.081 278 R HA -0.070 4.265 4.340 -0.007 0.000 0.235 278 R C 2.253 178.558 176.300 0.008 0.000 1.131 278 R CA 1.651 57.730 56.100 -0.034 0.000 0.960 278 R CB -1.260 29.113 30.300 0.121 0.000 0.856 278 R HN 0.412 nan 8.270 nan 0.000 0.436 279 A N 0.116 122.954 122.820 0.030 0.000 1.940 279 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 279 A C 2.339 179.939 177.584 0.027 0.000 1.176 279 A CA 1.943 54.008 52.037 0.046 0.000 0.631 279 A CB -1.020 18.004 19.000 0.040 0.000 0.814 279 A HN 0.492 nan 8.150 nan 0.000 0.446 280 A N -1.634 121.176 122.820 -0.017 0.000 1.968 280 A HA 0.056 4.371 4.320 -0.007 0.000 0.217 280 A C 1.987 179.546 177.584 -0.042 0.000 1.169 280 A CA 1.261 53.282 52.037 -0.027 0.000 0.638 280 A CB -0.644 18.340 19.000 -0.026 0.000 0.812 280 A HN 0.683 nan 8.150 nan 0.000 0.446 281 F N 1.136 120.915 119.950 -0.286 0.000 2.216 281 F HA -0.142 4.381 4.527 -0.007 0.000 0.300 281 F C 1.916 177.666 175.800 -0.083 0.000 1.085 281 F CA 2.054 59.907 58.000 -0.246 0.000 1.326 281 F CB 0.084 38.850 39.000 -0.390 0.000 1.027 281 F HN 0.338 nan 8.300 nan 0.000 0.497 282 E N -0.801 119.459 120.200 0.099 0.000 2.474 282 E HA -0.068 4.278 4.350 -0.007 0.000 0.195 282 E C 0.030 176.648 176.600 0.031 0.000 1.039 282 E CA 0.152 56.605 56.400 0.088 0.000 0.881 282 E CB -0.136 29.701 29.700 0.228 0.000 0.970 282 E HN 0.263 nan 8.360 nan 0.000 0.486 283 D N 1.711 122.110 120.400 -0.002 0.000 2.608 283 D HA -0.005 4.631 4.640 -0.007 0.000 0.224 283 D C -0.079 176.209 176.300 -0.020 0.000 1.123 283 D CA 0.179 54.177 54.000 -0.002 0.000 1.030 283 D CB -0.016 40.784 40.800 -0.000 0.000 1.093 283 D HN -0.227 nan 8.370 nan 0.000 0.497 284 K N 1.376 121.774 120.400 -0.003 0.000 2.792 284 K HA 0.324 4.640 4.320 -0.007 0.000 0.207 284 K C 1.086 177.725 176.600 0.064 0.000 1.103 284 K CA -0.117 56.174 56.287 0.007 0.000 1.048 284 K CB 0.562 33.066 32.500 0.008 0.000 0.777 284 K HN 0.428 nan 8.250 nan 0.000 0.468 285 G N 3.160 111.984 108.800 0.040 0.000 2.660 285 G HA2 -0.461 3.495 3.960 -0.007 0.000 0.321 285 G HA3 -0.461 3.495 3.960 -0.007 0.000 0.321 285 G C 0.888 175.813 174.900 0.042 0.000 1.246 285 G CA 0.953 46.079 45.100 0.043 0.000 1.000 285 G HN 0.501 nan 8.290 nan 0.000 0.550 286 R N 0.140 120.671 120.500 0.051 0.000 2.316 286 R HA 0.244 4.580 4.340 -0.007 0.000 0.202 286 R C 1.854 178.024 176.300 -0.217 0.000 1.029 286 R CA 1.762 57.818 56.100 -0.072 0.000 1.018 286 R CB -0.258 29.972 30.300 -0.116 0.000 0.888 286 R HN 0.385 nan 8.270 nan 0.000 0.471 287 F N 1.597 121.542 119.950 -0.008 0.000 2.692 287 F HA 0.269 4.792 4.527 -0.007 0.000 0.303 287 F C 2.078 177.914 175.800 0.061 0.000 1.114 287 F CA -0.225 57.786 58.000 0.018 0.000 1.361 287 F CB 0.244 39.196 39.000 -0.080 0.000 1.063 287 F HN -0.043 nan 8.300 nan 0.000 0.550 288 K N 0.917 121.380 120.400 0.106 0.000 2.089 288 K HA -0.263 4.053 4.320 -0.007 0.000 0.210 288 K C 1.601 178.283 176.600 0.136 0.000 1.048 288 K CA 2.039 58.383 56.287 0.096 0.000 0.926 288 K CB -0.003 32.517 32.500 0.034 0.000 0.714 288 K HN 0.233 nan 8.250 nan 0.000 0.448 289 E N -0.903 119.338 120.200 0.068 0.000 2.274 289 E HA -0.134 4.212 4.350 -0.007 0.000 0.194 289 E C 1.531 178.230 176.600 0.164 0.000 0.996 289 E CA 0.613 57.056 56.400 0.071 0.000 0.840 289 E CB -0.102 29.580 29.700 -0.030 0.000 0.772 289 E HN 0.375 nan 8.360 nan 0.000 0.491 290 Y N 0.030 120.381 120.300 0.085 0.000 2.181 290 Y HA -0.210 4.335 4.550 -0.007 0.000 0.288 290 Y C 1.955 177.998 175.900 0.239 0.000 1.146 290 Y CA 1.588 59.806 58.100 0.197 0.000 1.164 290 Y CB 0.173 38.827 38.460 0.323 0.000 0.982 290 Y HN 0.065 nan 8.280 nan 0.000 0.515 291 V N -2.989 117.155 119.914 0.383 0.000 3.650 291 V HA -0.029 4.087 4.120 -0.007 0.000 0.271 291 V C 2.102 178.401 176.094 0.341 0.000 1.281 291 V CA 1.273 63.757 62.300 0.308 0.000 1.120 291 V CB -0.703 31.145 31.823 0.042 0.000 0.856 291 V HN 0.501 nan 8.190 nan 0.000 0.443 292 H N 1.386 120.568 119.070 0.186 0.000 2.422 292 H HA -0.141 4.411 4.556 -0.007 0.000 0.298 292 H C 1.320 176.728 175.328 0.134 0.000 1.098 292 H CA 2.079 58.219 56.048 0.154 0.000 1.315 292 H CB 0.215 30.030 29.762 0.088 0.000 1.382 292 H HN 0.506 nan 8.280 nan 0.000 0.523 293 D N 0.278 120.751 120.400 0.122 0.000 2.350 293 D HA 0.090 4.726 4.640 -0.007 0.000 0.213 293 D C 0.509 176.851 176.300 0.070 0.000 1.031 293 D CA 0.064 54.089 54.000 0.041 0.000 0.861 293 D CB 0.680 41.505 40.800 0.042 0.000 0.926 293 D HN 0.353 nan 8.370 nan 0.000 0.520 294 I N 4.137 124.810 120.570 0.173 0.000 2.379 294 I HA 0.094 4.260 4.170 -0.007 0.000 0.290 294 I C -2.084 174.071 176.117 0.063 0.000 1.063 294 I CA -1.676 59.754 61.300 0.217 0.000 1.351 294 I CB 0.938 39.168 38.000 0.383 0.000 1.410 294 I HN -0.312 nan 8.210 nan 0.000 0.505 295 P HA 0.131 nan 4.420 nan 0.000 0.275 295 P C -0.640 176.382 177.300 -0.464 0.000 1.227 295 P CA -0.106 62.798 63.100 -0.326 0.000 0.781 295 P CB 1.479 32.959 31.700 -0.366 0.000 0.906 296 V N 4.524 124.086 119.914 -0.586 0.000 2.513 296 V HA 0.380 4.496 4.120 -0.007 0.000 0.299 296 V C -0.507 175.235 176.094 -0.586 0.000 1.035 296 V CA -0.356 61.671 62.300 -0.456 0.000 0.889 296 V CB 0.937 32.625 31.823 -0.225 0.000 0.988 296 V HN 0.426 nan 8.190 nan 0.000 0.440 297 Y N 3.581 123.709 120.300 -0.287 0.000 2.425 297 Y HA 0.607 5.153 4.550 -0.007 0.000 0.344 297 Y C -0.300 175.578 175.900 -0.037 0.000 0.969 297 Y CA -0.955 57.060 58.100 -0.141 0.000 1.052 297 Y CB 1.844 40.121 38.460 -0.304 0.000 1.215 297 Y HN 0.496 nan 8.280 nan 0.000 0.451 298 L N 4.238 125.616 121.223 0.258 0.000 2.290 298 L HA 0.469 4.805 4.340 -0.007 0.000 0.284 298 L C -0.651 176.308 176.870 0.149 0.000 1.078 298 L CA -0.114 54.786 54.840 0.100 0.000 0.815 298 L CB 0.167 42.271 42.059 0.076 0.000 1.162 298 L HN 0.526 nan 8.230 nan 0.000 0.435 299 I N 5.879 126.516 120.570 0.111 0.000 2.396 299 I HA 0.095 4.261 4.170 -0.007 0.000 0.289 299 I C 0.781 176.934 176.117 0.060 0.000 1.056 299 I CA -0.153 61.216 61.300 0.115 0.000 1.365 299 I CB 0.975 39.017 38.000 0.070 0.000 1.407 299 I HN 0.608 nan 8.210 nan 0.000 0.509 300 V N 2.479 122.448 119.914 0.091 0.000 3.253 300 V HA 0.213 4.329 4.120 -0.007 0.000 0.320 300 V C 0.919 177.053 176.094 0.065 0.000 1.442 300 V CA -0.427 61.906 62.300 0.054 0.000 1.097 300 V CB -0.709 31.138 31.823 0.040 0.000 1.008 300 V HN 0.712 nan 8.190 nan 0.000 0.463 301 H N 2.286 121.336 119.070 -0.034 0.000 3.073 301 H HA 0.010 4.562 4.556 -0.007 0.000 0.340 301 H C 0.532 175.796 175.328 -0.106 0.000 1.054 301 H CA 1.605 57.567 56.048 -0.144 0.000 1.372 301 H CB 1.236 30.824 29.762 -0.289 0.000 1.314 301 H HN 0.413 nan 8.280 nan 0.000 0.603 302 D N 2.879 123.245 120.400 -0.058 0.000 2.234 302 D HA -0.085 4.551 4.640 -0.007 0.000 0.205 302 D C 0.103 176.463 176.300 0.100 0.000 0.962 302 D CA 1.060 55.062 54.000 0.004 0.000 0.855 302 D CB 0.286 41.042 40.800 -0.073 0.000 0.951 302 D HN 0.484 nan 8.370 nan 0.000 0.500 303 N N 0.036 118.928 118.700 0.320 0.000 2.673 303 N HA 0.091 4.827 4.740 -0.007 0.000 0.265 303 N C -2.189 173.251 175.510 -0.117 0.000 1.709 303 N CA -0.604 52.498 53.050 0.088 0.000 0.792 303 N CB 2.325 40.844 38.487 0.053 0.000 1.286 303 N HN -0.084 nan 8.380 nan 0.000 0.506 304 P HA -0.023 nan 4.420 nan 0.000 0.222 304 P C 1.528 178.662 177.300 -0.278 0.000 1.153 304 P CA 0.818 63.673 63.100 -0.407 0.000 0.798 304 P CB 0.337 31.864 31.700 -0.289 0.000 0.796 305 G N 1.060 109.752 108.800 -0.179 0.000 2.446 305 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.217 305 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.217 305 G C 1.650 176.474 174.900 -0.128 0.000 1.168 305 G CA 0.623 45.640 45.100 -0.139 0.000 0.771 305 G HN 0.226 nan 8.290 nan 0.000 0.551 306 L N -0.168 120.981 121.223 -0.122 0.000 2.056 306 L HA 0.040 4.376 4.340 -0.007 0.000 0.207 306 L C 2.795 179.589 176.870 -0.126 0.000 1.078 306 L CA 0.395 55.171 54.840 -0.107 0.000 0.749 306 L CB -0.404 41.602 42.059 -0.087 0.000 0.901 306 L HN 0.155 nan 8.230 nan 0.000 0.433 307 L N -0.160 120.944 121.223 -0.198 0.000 2.027 307 L HA -0.128 4.208 4.340 -0.007 0.000 0.206 307 L C 2.495 179.260 176.870 -0.175 0.000 1.074 307 L CA 1.788 56.497 54.840 -0.219 0.000 0.745 307 L CB -0.812 41.002 42.059 -0.409 0.000 0.898 307 L HN 0.333 nan 8.230 nan 0.000 0.433 308 G N -1.317 107.365 108.800 -0.196 0.000 2.422 308 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.218 308 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.218 308 G C 1.654 176.516 174.900 -0.063 0.000 1.146 308 G CA 0.867 45.879 45.100 -0.146 0.000 0.769 308 G HN 0.407 nan 8.290 nan 0.000 0.547 309 S N 0.713 116.376 115.700 -0.061 0.000 2.370 309 S HA -0.079 4.387 4.470 -0.007 0.000 0.226 309 S C 2.517 177.128 174.600 0.018 0.000 1.033 309 S CA 1.275 59.474 58.200 -0.002 0.000 1.011 309 S CB -0.622 62.566 63.200 -0.020 0.000 0.852 309 S HN 0.539 nan 8.310 nan 0.000 0.457 310 G N 1.419 110.200 108.800 -0.032 0.000 2.421 310 G HA2 -0.089 3.866 3.960 -0.007 0.000 0.216 310 G HA3 -0.089 3.866 3.960 -0.007 0.000 0.216 310 G C 1.597 176.471 174.900 -0.042 0.000 1.171 310 G CA 0.967 46.041 45.100 -0.043 0.000 0.775 310 G HN 0.581 nan 8.290 nan 0.000 0.543 311 A N 0.569 123.367 122.820 -0.035 0.000 1.883 311 A HA -0.153 4.163 4.320 -0.007 0.000 0.217 311 A C 2.109 179.704 177.584 0.019 0.000 1.186 311 A CA 2.235 54.261 52.037 -0.017 0.000 0.624 311 A CB -0.938 18.044 19.000 -0.029 0.000 0.822 311 A HN 0.589 nan 8.150 nan 0.000 0.444 312 H N -0.616 118.437 119.070 -0.029 0.000 2.290 312 H HA -0.142 4.410 4.556 -0.007 0.000 0.298 312 H C 1.792 177.112 175.328 -0.012 0.000 1.087 312 H CA 1.998 58.042 56.048 -0.006 0.000 1.291 312 H CB -0.371 29.387 29.762 -0.007 0.000 1.369 312 H HN 0.295 nan 8.280 nan 0.000 0.492 313 L N 0.856 121.997 121.223 -0.138 0.000 2.012 313 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 313 L C 2.369 179.119 176.870 -0.199 0.000 1.073 313 L CA 1.837 56.567 54.840 -0.183 0.000 0.748 313 L CB -0.609 41.410 42.059 -0.065 0.000 0.891 313 L HN 0.243 nan 8.230 nan 0.000 0.431 314 R N -1.167 119.242 120.500 -0.152 0.000 2.120 314 R HA -0.149 4.187 4.340 -0.007 0.000 0.234 314 R C 2.232 178.504 176.300 -0.046 0.000 1.123 314 R CA 1.518 57.524 56.100 -0.157 0.000 0.975 314 R CB -0.296 29.881 30.300 -0.206 0.000 0.866 314 R HN 0.589 nan 8.270 nan 0.000 0.446 315 Q N -0.518 119.242 119.800 -0.066 0.000 2.123 315 Q HA -0.066 4.270 4.340 -0.007 0.000 0.199 315 Q C 1.906 177.848 176.000 -0.096 0.000 0.966 315 Q CA 1.564 57.345 55.803 -0.037 0.000 0.845 315 Q CB 0.102 28.829 28.738 -0.017 0.000 0.907 315 Q HN 0.294 nan 8.270 nan 0.000 0.439 316 T N 1.698 116.124 114.554 -0.213 0.000 2.759 316 T HA -0.104 4.241 4.350 -0.007 0.000 0.269 316 T C 1.600 176.185 174.700 -0.191 0.000 1.042 316 T CA 0.905 62.875 62.100 -0.217 0.000 1.140 316 T CB -0.088 68.595 68.868 -0.308 0.000 0.864 316 T HN 0.205 nan 8.240 nan 0.000 0.455 317 L N 0.320 121.435 121.223 -0.179 0.000 2.627 317 L HA 0.276 4.612 4.340 -0.007 0.000 0.233 317 L C 1.846 178.711 176.870 -0.008 0.000 1.144 317 L CA 0.296 55.050 54.840 -0.143 0.000 0.892 317 L CB -0.419 41.578 42.059 -0.103 0.000 1.039 317 L HN 0.479 nan 8.230 nan 0.000 0.442 318 G N -0.878 107.916 108.800 -0.011 0.000 2.141 318 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.231 318 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.231 318 G C -0.024 174.827 174.900 -0.082 0.000 0.984 318 G CA -0.325 44.747 45.100 -0.047 0.000 0.660 318 G HN 0.448 nan 8.290 nan 0.000 0.525 319 H N -0.490 118.546 119.070 -0.056 0.000 2.511 319 H HA 0.648 5.200 4.556 -0.007 0.000 0.346 319 H C 0.824 176.144 175.328 -0.012 0.000 1.128 319 H CA 0.009 56.037 56.048 -0.033 0.000 1.342 319 H CB 0.913 30.654 29.762 -0.034 0.000 1.470 319 H HN 0.259 nan 8.280 nan 0.000 0.546 320 I N 3.425 124.057 120.570 0.103 0.000 2.331 320 I HA 0.100 4.266 4.170 -0.007 0.000 0.292 320 I C 0.132 176.331 176.117 0.136 0.000 0.998 320 I CA -0.267 61.093 61.300 0.100 0.000 1.267 320 I CB 0.722 38.758 38.000 0.061 0.000 1.386 320 I HN 0.258 nan 8.210 nan 0.000 0.476 321 L N 0.000 121.322 121.223 0.165 0.000 2.949 321 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 321 L CA 0.000 54.932 54.840 0.153 0.000 0.813 321 L CB 0.000 42.175 42.059 0.194 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502