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 2wnz_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALXQTSGDL YQMEQIRREH PDLVLYNGYD NIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 T N 2.362 116.924 114.554 0.013 0.000 2.755 3 T HA -0.264 4.119 4.350 0.055 0.000 0.266 3 T C 1.875 176.591 174.700 0.027 0.000 1.041 3 T CA 2.086 64.193 62.100 0.012 0.000 1.147 3 T CB -0.554 68.321 68.868 0.012 0.000 0.847 3 T HN 0.856 nan 8.240 nan 0.000 0.478 4 N N 1.814 120.536 118.700 0.037 0.000 2.443 4 N HA -0.073 4.700 4.740 0.055 0.000 0.184 4 N C 1.507 177.062 175.510 0.076 0.000 1.037 4 N CA 0.806 53.886 53.050 0.050 0.000 0.896 4 N CB -0.683 37.831 38.487 0.045 0.000 0.959 4 N HN 0.412 nan 8.380 nan 0.000 0.442 5 L N -0.458 120.819 121.223 0.090 0.000 2.558 5 L HA 0.162 4.535 4.340 0.055 0.000 0.225 5 L C 1.215 178.198 176.870 0.188 0.000 1.128 5 L CA -0.327 54.610 54.840 0.161 0.000 0.868 5 L CB -0.169 42.006 42.059 0.192 0.000 1.006 5 L HN 0.033 nan 8.230 nan 0.000 0.454 6 R N 1.061 121.611 120.500 0.084 0.000 2.522 6 R HA 0.370 4.743 4.340 0.055 0.000 0.284 6 R C 0.160 176.549 176.300 0.147 0.000 1.032 6 R CA 0.978 57.110 56.100 0.054 0.000 1.049 6 R CB 0.343 30.651 30.300 0.012 0.000 0.956 6 R HN 0.198 nan 8.270 nan 0.000 0.422 7 G N 1.302 110.234 108.800 0.220 0.000 2.352 7 G HA2 0.083 4.076 3.960 0.055 0.000 0.283 7 G HA3 0.083 4.076 3.960 0.055 0.000 0.283 7 G C -1.774 173.309 174.900 0.306 0.000 1.308 7 G CA -0.656 44.581 45.100 0.229 0.000 0.892 7 G HN 0.471 nan 8.290 nan 0.000 0.504 8 V N 2.033 122.083 119.914 0.226 0.000 2.311 8 V HA 0.616 4.769 4.120 0.055 0.000 0.275 8 V C -0.109 176.109 176.094 0.207 0.000 1.022 8 V CA -0.406 62.024 62.300 0.216 0.000 0.830 8 V CB 1.069 32.913 31.823 0.035 0.000 1.012 8 V HN 0.603 nan 8.190 nan 0.000 0.452 9 M N 4.201 123.943 119.600 0.238 0.000 2.243 9 M HA 0.615 5.128 4.480 0.055 0.000 0.324 9 M C 0.026 176.353 176.300 0.044 0.000 1.031 9 M CA -0.580 54.778 55.300 0.097 0.000 0.949 9 M CB 1.615 34.176 32.600 -0.066 0.000 1.615 9 M HN 0.564 nan 8.290 nan 0.000 0.430 10 A N 2.711 125.574 122.820 0.071 0.000 2.409 10 A HA 0.660 5.013 4.320 0.055 0.000 0.262 10 A C 0.475 177.980 177.584 -0.132 0.000 1.113 10 A CA -0.452 51.556 52.037 -0.049 0.000 0.790 10 A CB 0.172 19.208 19.000 0.059 0.000 1.046 10 A HN 0.941 nan 8.150 nan 0.000 0.496 11 A N 3.046 125.704 122.820 -0.270 0.000 2.437 11 A HA 0.467 4.820 4.320 0.055 0.000 0.303 11 A C 0.079 177.584 177.584 -0.132 0.000 1.324 11 A CA -0.337 51.597 52.037 -0.171 0.000 0.983 11 A CB -0.577 18.255 19.000 -0.280 0.000 1.142 11 A HN 1.105 nan 8.150 nan 0.000 0.541 12 L N 3.424 124.603 121.223 -0.072 0.000 2.455 12 L HA 0.259 4.632 4.340 0.055 0.000 0.272 12 L C 0.009 176.790 176.870 -0.149 0.000 1.174 12 L CA 0.366 55.158 54.840 -0.081 0.000 0.869 12 L CB 0.219 42.249 42.059 -0.047 0.000 1.130 12 L HN 0.610 nan 8.230 nan 0.000 0.474 13 L N 4.060 125.188 121.223 -0.159 0.000 2.436 13 L HA 0.292 4.665 4.340 0.055 0.000 0.265 13 L C 0.470 177.198 176.870 -0.238 0.000 1.168 13 L CA -0.087 54.620 54.840 -0.222 0.000 0.815 13 L CB 0.554 42.504 42.059 -0.181 0.000 1.109 13 L HN 0.592 nan 8.230 nan 0.000 0.462 14 T N 2.854 117.213 114.554 -0.325 0.000 2.781 14 T HA 0.324 4.707 4.350 0.055 0.000 0.305 14 T C -2.419 171.826 174.700 -0.759 0.000 1.001 14 T CA -1.235 60.576 62.100 -0.483 0.000 0.950 14 T CB 0.992 69.560 68.868 -0.501 0.000 0.955 14 T HN 0.256 nan 8.240 nan 0.000 0.471 15 P HA 0.376 nan 4.420 nan 0.000 0.271 15 P C -0.853 176.069 177.300 -0.629 0.000 1.216 15 P CA -0.256 62.568 63.100 -0.461 0.000 0.771 15 P CB 0.388 31.947 31.700 -0.235 0.000 0.864 16 F N 0.808 120.737 119.950 -0.036 0.000 2.611 16 F HA 0.416 4.976 4.527 0.056 0.000 0.324 16 F C 0.737 176.520 175.800 -0.027 0.000 1.061 16 F CA -0.592 57.394 58.000 -0.024 0.000 0.954 16 F CB 0.916 39.908 39.000 -0.013 0.000 1.301 16 F HN 0.257 nan 8.300 nan 0.000 0.482 17 D N -0.571 119.944 120.400 0.193 0.000 2.549 17 D HA 0.237 4.910 4.640 0.055 0.000 0.270 17 D C 0.619 176.962 176.300 0.072 0.000 1.181 17 D CA -0.518 53.536 54.000 0.090 0.000 1.070 17 D CB 0.434 41.269 40.800 0.059 0.000 1.154 17 D HN 0.412 nan 8.370 nan 0.000 0.602 18 Q N -1.449 118.372 119.800 0.034 0.000 2.364 18 Q HA -0.091 4.282 4.340 0.055 0.000 0.207 18 Q C 1.222 177.231 176.000 0.016 0.000 0.970 18 Q CA 1.455 57.269 55.803 0.019 0.000 0.888 18 Q CB -0.108 28.634 28.738 0.007 0.000 0.951 18 Q HN 0.350 nan 8.270 nan 0.000 0.469 19 Q N -0.074 119.739 119.800 0.022 0.000 2.444 19 Q HA 0.067 4.440 4.340 0.055 0.000 0.206 19 Q C -0.076 175.926 176.000 0.003 0.000 0.948 19 Q CA 0.395 56.206 55.803 0.013 0.000 0.946 19 Q CB 0.415 29.164 28.738 0.019 0.000 1.027 19 Q HN 0.331 nan 8.270 nan 0.000 0.513 20 Q N -2.749 117.055 119.800 0.006 0.000 2.424 20 Q HA -0.209 4.164 4.340 0.055 0.000 0.234 20 Q C -0.199 175.793 176.000 -0.012 0.000 0.748 20 Q CA 0.945 56.712 55.803 -0.060 0.000 1.286 20 Q CB -2.352 26.309 28.738 -0.128 0.000 1.494 20 Q HN 0.389 nan 8.270 nan 0.000 0.683 21 A N 0.673 123.544 122.820 0.086 0.000 2.304 21 A HA 0.567 4.919 4.320 0.055 0.000 0.271 21 A C 0.617 178.371 177.584 0.284 0.000 1.091 21 A CA -0.468 51.652 52.037 0.137 0.000 0.812 21 A CB 0.372 19.421 19.000 0.080 0.000 1.056 21 A HN 0.257 nan 8.150 nan 0.000 0.489 22 L N 1.149 122.528 121.223 0.261 0.000 2.525 22 L HA 0.023 4.395 4.340 0.055 0.000 0.278 22 L C 0.129 177.035 176.870 0.060 0.000 1.218 22 L CA 0.169 55.105 54.840 0.161 0.000 0.878 22 L CB 0.196 42.300 42.059 0.074 0.000 1.127 22 L HN 0.688 nan 8.230 nan 0.000 0.492 23 D N 3.177 123.566 120.400 -0.019 0.000 2.485 23 D HA 0.131 4.804 4.640 0.055 0.000 0.229 23 D C 0.703 176.967 176.300 -0.060 0.000 1.101 23 D CA -0.319 53.663 54.000 -0.029 0.000 0.906 23 D CB 0.887 41.670 40.800 -0.029 0.000 1.019 23 D HN 0.369 nan 8.370 nan 0.000 0.516 24 K N 1.729 122.105 120.400 -0.039 0.000 2.155 24 K HA -0.041 4.312 4.320 0.055 0.000 0.203 24 K C 1.855 178.429 176.600 -0.043 0.000 1.052 24 K CA 1.003 57.262 56.287 -0.046 0.000 0.948 24 K CB 0.177 32.657 32.500 -0.033 0.000 0.728 24 K HN 0.381 nan 8.250 nan 0.000 0.448 25 A N 1.101 123.902 122.820 -0.031 0.000 1.902 25 A HA -0.158 4.194 4.320 0.055 0.000 0.217 25 A C 2.193 179.757 177.584 -0.033 0.000 1.181 25 A CA 1.866 53.887 52.037 -0.026 0.000 0.623 25 A CB -0.496 18.493 19.000 -0.017 0.000 0.818 25 A HN 0.158 nan 8.150 nan 0.000 0.443 26 S N -0.695 114.979 115.700 -0.044 0.000 2.406 26 S HA -0.075 4.428 4.470 0.055 0.000 0.228 26 S C 1.819 176.378 174.600 -0.068 0.000 1.020 26 S CA 1.123 59.290 58.200 -0.056 0.000 0.965 26 S CB -0.362 62.800 63.200 -0.064 0.000 0.798 26 S HN 0.487 nan 8.310 nan 0.000 0.488 27 L N 2.366 123.540 121.223 -0.082 0.000 2.012 27 L HA -0.093 4.280 4.340 0.055 0.000 0.210 27 L C 2.215 179.056 176.870 -0.049 0.000 1.073 27 L CA 1.786 56.575 54.840 -0.084 0.000 0.748 27 L CB -0.479 41.521 42.059 -0.098 0.000 0.891 27 L HN 0.127 nan 8.230 nan 0.000 0.431 28 R N -0.947 119.530 120.500 -0.039 0.000 2.083 28 R HA -0.174 4.199 4.340 0.055 0.000 0.237 28 R C 2.497 178.795 176.300 -0.002 0.000 1.137 28 R CA 1.766 57.852 56.100 -0.023 0.000 0.951 28 R CB -0.454 29.832 30.300 -0.023 0.000 0.851 28 R HN 0.351 nan 8.270 nan 0.000 0.434 29 R N 0.516 121.014 120.500 -0.004 0.000 2.091 29 R HA -0.154 4.218 4.340 0.055 0.000 0.238 29 R C 2.266 178.598 176.300 0.054 0.000 1.136 29 R CA 1.290 57.401 56.100 0.019 0.000 0.959 29 R CB -0.313 29.982 30.300 -0.009 0.000 0.856 29 R HN 0.103 nan 8.270 nan 0.000 0.437 30 L N 0.364 121.598 121.223 0.018 0.000 2.093 30 L HA -0.113 4.259 4.340 0.055 0.000 0.208 30 L C 1.962 178.896 176.870 0.107 0.000 1.085 30 L CA 1.471 56.342 54.840 0.052 0.000 0.755 30 L CB -0.317 41.732 42.059 -0.018 0.000 0.904 30 L HN -0.050 nan 8.230 nan 0.000 0.435 31 V N -0.399 119.545 119.914 0.050 0.000 2.287 31 V HA -0.290 3.862 4.120 0.055 0.000 0.248 31 V C 2.686 178.819 176.094 0.065 0.000 1.053 31 V CA 1.757 64.083 62.300 0.042 0.000 1.027 31 V CB -0.701 31.124 31.823 0.003 0.000 0.646 31 V HN 0.504 nan 8.190 nan 0.000 0.447 32 Q N -1.109 118.735 119.800 0.072 0.000 2.119 32 Q HA -0.158 4.214 4.340 0.055 0.000 0.201 32 Q C 2.069 178.133 176.000 0.108 0.000 0.972 32 Q CA 1.642 57.487 55.803 0.069 0.000 0.847 32 Q CB -0.604 28.169 28.738 0.058 0.000 0.903 32 Q HN 0.665 nan 8.270 nan 0.000 0.433 33 F N 2.258 122.216 119.950 0.012 0.000 2.126 33 F HA -0.196 4.367 4.527 0.060 0.000 0.299 33 F C 1.864 177.696 175.800 0.054 0.000 1.096 33 F CA 1.238 59.257 58.000 0.032 0.000 1.255 33 F CB -0.166 38.855 39.000 0.036 0.000 0.997 33 F HN 0.116 nan 8.300 nan 0.000 0.479 34 N N 0.782 119.562 118.700 0.133 0.000 2.084 34 N HA -0.196 4.577 4.740 0.055 0.000 0.190 34 N C 2.105 177.607 175.510 -0.013 0.000 1.030 34 N CA 1.972 55.053 53.050 0.052 0.000 0.849 34 N CB -0.406 38.141 38.487 0.100 0.000 1.012 34 N HN 0.351 nan 8.380 nan 0.000 0.423 35 I N 1.697 122.265 120.570 -0.004 0.000 2.208 35 I HA -0.289 3.914 4.170 0.055 0.000 0.245 35 I C 2.179 178.267 176.117 -0.049 0.000 1.097 35 I CA 1.314 62.604 61.300 -0.017 0.000 1.363 35 I CB -0.202 37.791 38.000 -0.010 0.000 1.051 35 I HN 0.162 nan 8.210 nan 0.000 0.413 36 Q N -0.031 119.715 119.800 -0.090 0.000 2.297 36 Q HA -0.180 4.193 4.340 0.055 0.000 0.204 36 Q C 2.038 177.931 176.000 -0.178 0.000 0.962 36 Q CA 0.765 56.490 55.803 -0.130 0.000 0.879 36 Q CB -0.033 28.619 28.738 -0.143 0.000 0.947 36 Q HN 0.568 nan 8.270 nan 0.000 0.462 37 Q N -0.456 119.219 119.800 -0.208 0.000 2.437 37 Q HA -0.044 4.328 4.340 0.055 0.000 0.210 37 Q C 0.741 176.744 176.000 0.005 0.000 0.972 37 Q CA 0.679 56.424 55.803 -0.097 0.000 0.903 37 Q CB 0.227 28.966 28.738 0.003 0.000 0.967 37 Q HN 0.550 nan 8.270 nan 0.000 0.486 38 G N 1.224 110.015 108.800 -0.016 0.000 2.142 38 G HA2 -0.261 3.732 3.960 0.055 0.000 0.225 38 G HA3 -0.261 3.732 3.960 0.055 0.000 0.225 38 G C -0.086 174.835 174.900 0.035 0.000 1.015 38 G CA -0.188 44.918 45.100 0.010 0.000 0.716 38 G HN 0.271 nan 8.290 nan 0.000 0.508 39 I N 0.695 121.287 120.570 0.038 0.000 2.754 39 I HA 0.261 4.463 4.170 0.055 0.000 0.285 39 I C 1.279 177.427 176.117 0.051 0.000 1.166 39 I CA -0.098 61.235 61.300 0.055 0.000 1.417 39 I CB 0.664 38.705 38.000 0.068 0.000 1.382 39 I HN 0.148 nan 8.210 nan 0.000 0.588 40 D N 4.341 124.782 120.400 0.068 0.000 2.234 40 D HA 0.161 4.834 4.640 0.055 0.000 0.205 40 D C 0.577 176.916 176.300 0.065 0.000 0.962 40 D CA 1.024 55.066 54.000 0.070 0.000 0.855 40 D CB 0.228 41.086 40.800 0.097 0.000 0.951 40 D HN 0.668 nan 8.370 nan 0.000 0.500 41 G N -0.797 108.043 108.800 0.067 0.000 2.430 41 G HA2 0.513 4.505 3.960 0.055 0.000 0.300 41 G HA3 0.513 4.505 3.960 0.055 0.000 0.300 41 G C -1.981 172.951 174.900 0.053 0.000 1.330 41 G CA -0.802 44.331 45.100 0.054 0.000 0.813 41 G HN 0.027 nan 8.290 nan 0.000 0.487 42 L N -0.056 121.197 121.223 0.050 0.000 2.408 42 L HA 0.521 4.894 4.340 0.055 0.000 0.268 42 L C -1.496 175.437 176.870 0.105 0.000 0.986 42 L CA -0.947 53.929 54.840 0.059 0.000 0.820 42 L CB 2.689 44.772 42.059 0.040 0.000 1.303 42 L HN 0.643 nan 8.230 nan 0.000 0.411 43 Y N 3.079 123.334 120.300 -0.075 0.000 2.356 43 Y HA 0.593 5.176 4.550 0.054 0.000 0.334 43 Y C -0.765 175.093 175.900 -0.070 0.000 0.958 43 Y CA -0.604 57.440 58.100 -0.093 0.000 1.196 43 Y CB 1.279 39.599 38.460 -0.232 0.000 1.137 43 Y HN 0.215 nan 8.280 nan 0.000 0.485 44 V N 5.179 124.991 119.914 -0.170 0.000 2.513 44 V HA 0.560 4.713 4.120 0.055 0.000 0.299 44 V C 0.657 176.641 176.094 -0.183 0.000 1.035 44 V CA -0.319 61.925 62.300 -0.093 0.000 0.889 44 V CB 1.241 33.099 31.823 0.059 0.000 0.988 44 V HN 1.022 nan 8.190 nan 0.000 0.440 45 G N 3.222 111.942 108.800 -0.134 0.000 2.221 45 G HA2 -0.138 3.855 3.960 0.055 0.000 0.265 45 G HA3 -0.138 3.855 3.960 0.055 0.000 0.265 45 G C 0.495 175.340 174.900 -0.091 0.000 1.041 45 G CA 0.283 45.312 45.100 -0.118 0.000 0.807 45 G HN 1.333 nan 8.290 nan 0.000 0.502 46 G N -0.709 107.998 108.800 -0.154 0.000 2.531 46 G HA2 0.550 4.543 3.960 0.055 0.000 0.253 46 G HA3 0.550 4.543 3.960 0.055 0.000 0.253 46 G C 1.332 176.097 174.900 -0.225 0.000 1.439 46 G CA 0.886 45.852 45.100 -0.222 0.000 1.056 46 G HN 0.598 nan 8.290 nan 0.000 0.555 47 S N -0.698 114.987 115.700 -0.025 0.000 2.359 47 S HA -0.145 4.358 4.470 0.055 0.000 0.224 47 S C 2.555 177.071 174.600 -0.140 0.000 1.035 47 S CA 1.986 60.264 58.200 0.130 0.000 1.018 47 S CB -0.533 62.876 63.200 0.348 0.000 0.876 47 S HN 0.596 nan 8.310 nan 0.000 0.448 48 T N 1.361 115.723 114.554 -0.321 0.000 2.833 48 T HA -0.044 4.339 4.350 0.055 0.000 0.269 48 T C 1.796 176.038 174.700 -0.763 0.000 1.054 48 T CA 1.249 62.827 62.100 -0.870 0.000 1.135 48 T CB -0.548 68.049 68.868 -0.452 0.000 0.869 48 T HN 0.546 nan 8.240 nan 0.000 0.466 49 G N 0.502 109.064 108.800 -0.398 0.000 2.956 49 G HA2 0.085 4.077 3.960 0.055 0.000 0.207 49 G HA3 0.085 4.077 3.960 0.055 0.000 0.207 49 G C 0.183 174.965 174.900 -0.197 0.000 1.162 49 G CA -0.099 44.831 45.100 -0.284 0.000 0.796 49 G HN 0.601 nan 8.290 nan 0.000 0.527 50 E N -1.488 118.596 120.200 -0.193 0.000 2.476 50 E HA -0.310 4.073 4.350 0.055 0.000 0.251 50 E C 1.758 178.352 176.600 -0.009 0.000 1.130 50 E CA 0.017 56.439 56.400 0.038 0.000 0.736 50 E CB -1.468 28.378 29.700 0.242 0.000 1.298 50 E HN 0.510 nan 8.360 nan 0.000 0.400 51 A N -0.064 122.595 122.820 -0.268 0.000 1.927 51 A HA -0.199 4.153 4.320 0.055 0.000 0.220 51 A C 1.466 178.896 177.584 -0.257 0.000 1.185 51 A CA 1.897 53.697 52.037 -0.396 0.000 0.639 51 A CB -0.450 18.080 19.000 -0.783 0.000 0.820 51 A HN 0.342 nan 8.150 nan 0.000 0.451 52 F N -0.754 119.321 119.950 0.207 0.000 2.797 52 F HA 0.171 4.730 4.527 0.054 0.000 0.302 52 F C 1.452 177.347 175.800 0.158 0.000 1.130 52 F CA 0.492 58.620 58.000 0.213 0.000 1.387 52 F CB 0.027 39.176 39.000 0.249 0.000 1.107 52 F HN 0.126 nan 8.300 nan 0.000 0.577 53 V N -2.896 117.157 119.914 0.232 0.000 3.085 53 V HA 0.348 4.501 4.120 0.055 0.000 0.345 53 V C 0.013 176.162 176.094 0.092 0.000 1.397 53 V CA -0.261 62.127 62.300 0.147 0.000 1.165 53 V CB -0.774 31.128 31.823 0.131 0.000 1.153 53 V HN 0.142 nan 8.190 nan 0.000 0.495 54 Q N 1.229 121.093 119.800 0.108 0.000 2.387 54 Q HA 0.644 5.017 4.340 0.055 0.000 0.273 54 Q C 0.117 176.164 176.000 0.077 0.000 1.089 54 Q CA -0.318 55.541 55.803 0.093 0.000 0.824 54 Q CB 2.475 31.282 28.738 0.116 0.000 1.367 54 Q HN 0.621 nan 8.270 nan 0.000 0.443 55 S N 0.578 116.315 115.700 0.062 0.000 2.624 55 S HA 0.217 4.720 4.470 0.055 0.000 0.263 55 S C 1.148 175.774 174.600 0.044 0.000 1.287 55 S CA -0.546 57.684 58.200 0.050 0.000 0.990 55 S CB 0.399 63.623 63.200 0.039 0.000 0.950 55 S HN 0.672 nan 8.310 nan 0.000 0.561 56 L N 1.085 122.328 121.223 0.034 0.000 2.042 56 L HA -0.105 4.268 4.340 0.055 0.000 0.210 56 L C 3.114 179.998 176.870 0.024 0.000 1.076 56 L CA 1.688 56.541 54.840 0.021 0.000 0.749 56 L CB -1.010 41.055 42.059 0.010 0.000 0.893 56 L HN 0.934 nan 8.230 nan 0.000 0.432 57 S N -0.082 115.636 115.700 0.029 0.000 2.356 57 S HA -0.226 4.276 4.470 0.055 0.000 0.223 57 S C 1.828 176.452 174.600 0.040 0.000 1.032 57 S CA 1.671 59.893 58.200 0.035 0.000 1.005 57 S CB -0.123 63.096 63.200 0.031 0.000 0.867 57 S HN 0.448 nan 8.310 nan 0.000 0.449 58 E N 0.386 120.612 120.200 0.043 0.000 2.077 58 E HA -0.137 4.245 4.350 0.055 0.000 0.193 58 E C 2.517 179.139 176.600 0.036 0.000 0.989 58 E CA 1.155 57.585 56.400 0.052 0.000 0.800 58 E CB -0.141 29.609 29.700 0.083 0.000 0.746 58 E HN 0.480 nan 8.360 nan 0.000 0.452 59 R N 0.765 121.282 120.500 0.028 0.000 2.081 59 R HA -0.149 4.224 4.340 0.055 0.000 0.235 59 R C 2.229 178.533 176.300 0.007 0.000 1.131 59 R CA 1.372 57.473 56.100 0.001 0.000 0.960 59 R CB -0.128 30.163 30.300 -0.015 0.000 0.856 59 R HN 0.233 nan 8.270 nan 0.000 0.436 60 E N 0.532 120.757 120.200 0.043 0.000 2.051 60 E HA -0.227 4.155 4.350 0.055 0.000 0.192 60 E C 2.131 178.770 176.600 0.065 0.000 0.991 60 E CA 1.135 57.611 56.400 0.127 0.000 0.799 60 E CB 0.011 29.805 29.700 0.158 0.000 0.748 60 E HN 0.380 nan 8.360 nan 0.000 0.449 61 Q N 0.222 120.031 119.800 0.016 0.000 2.096 61 Q HA -0.173 4.200 4.340 0.055 0.000 0.204 61 Q C 2.352 178.306 176.000 -0.076 0.000 0.982 61 Q CA 1.529 57.309 55.803 -0.039 0.000 0.850 61 Q CB -0.042 28.689 28.738 -0.012 0.000 0.901 61 Q HN 0.166 nan 8.270 nan 0.000 0.422 62 V N 0.940 120.826 119.914 -0.047 0.000 2.307 62 V HA -0.248 3.905 4.120 0.055 0.000 0.245 62 V C 2.198 178.274 176.094 -0.031 0.000 1.045 62 V CA 1.455 63.724 62.300 -0.053 0.000 1.024 62 V CB -0.545 31.243 31.823 -0.058 0.000 0.651 62 V HN 0.344 nan 8.190 nan 0.000 0.449 63 L N -0.041 121.178 121.223 -0.007 0.000 2.012 63 L HA -0.247 4.126 4.340 0.055 0.000 0.210 63 L C 2.637 179.530 176.870 0.039 0.000 1.073 63 L CA 2.232 57.136 54.840 0.107 0.000 0.748 63 L CB -0.605 41.490 42.059 0.060 0.000 0.891 63 L HN 0.450 nan 8.230 nan 0.000 0.431 64 E N 0.742 120.670 120.200 -0.452 0.000 2.077 64 E HA -0.236 4.147 4.350 0.055 0.000 0.193 64 E C 2.302 178.713 176.600 -0.316 0.000 0.989 64 E CA 1.294 57.202 56.400 -0.819 0.000 0.800 64 E CB -0.037 29.093 29.700 -0.949 0.000 0.746 64 E HN 0.455 nan 8.360 nan 0.000 0.452 65 I N 0.384 120.838 120.570 -0.192 0.000 2.252 65 I HA -0.246 3.957 4.170 0.055 0.000 0.245 65 I C 2.350 178.416 176.117 -0.085 0.000 1.102 65 I CA 0.626 61.856 61.300 -0.116 0.000 1.385 65 I CB -0.090 37.858 38.000 -0.087 0.000 1.064 65 I HN 0.074 nan 8.210 nan 0.000 0.414 66 V N 1.062 120.947 119.914 -0.050 0.000 2.295 66 V HA -0.312 3.841 4.120 0.055 0.000 0.246 66 V C 2.737 178.757 176.094 -0.124 0.000 1.049 66 V CA 2.015 64.289 62.300 -0.043 0.000 1.024 66 V CB -1.122 30.724 31.823 0.039 0.000 0.648 66 V HN 0.500 nan 8.190 nan 0.000 0.447 67 A N -0.354 122.366 122.820 -0.166 0.000 1.908 67 A HA -0.281 4.072 4.320 0.055 0.000 0.218 67 A C 2.171 179.666 177.584 -0.148 0.000 1.181 67 A CA 2.068 53.951 52.037 -0.257 0.000 0.627 67 A CB -0.544 18.347 19.000 -0.181 0.000 0.818 67 A HN 0.631 nan 8.150 nan 0.000 0.445 68 E N -0.511 119.622 120.200 -0.112 0.000 2.058 68 E HA -0.204 4.179 4.350 0.055 0.000 0.194 68 E C 2.018 178.576 176.600 -0.070 0.000 0.997 68 E CA 1.360 57.711 56.400 -0.080 0.000 0.801 68 E CB -0.110 29.544 29.700 -0.076 0.000 0.746 68 E HN 0.556 nan 8.360 nan 0.000 0.450 69 E N -0.530 119.626 120.200 -0.073 0.000 2.152 69 E HA -0.068 4.315 4.350 0.055 0.000 0.192 69 E C 1.399 177.962 176.600 -0.060 0.000 0.983 69 E CA 1.039 57.405 56.400 -0.056 0.000 0.818 69 E CB 0.262 29.934 29.700 -0.045 0.000 0.758 69 E HN 0.238 nan 8.360 nan 0.000 0.467 70 A N 0.451 123.217 122.820 -0.090 0.000 2.427 70 A HA 0.096 4.449 4.320 0.055 0.000 0.225 70 A C 0.970 178.485 177.584 -0.114 0.000 1.257 70 A CA -0.341 51.641 52.037 -0.091 0.000 0.985 70 A CB 0.232 19.176 19.000 -0.093 0.000 1.136 70 A HN -0.015 nan 8.150 nan 0.000 0.538 71 K N 0.479 120.794 120.400 -0.142 0.000 2.484 71 K HA 0.278 4.631 4.320 0.055 0.000 0.280 71 K C 1.254 177.805 176.600 -0.083 0.000 1.013 71 K CA 1.164 57.365 56.287 -0.142 0.000 1.029 71 K CB -0.094 32.326 32.500 -0.132 0.000 0.902 71 K HN 0.878 nan 8.250 nan 0.000 0.481 72 G N 3.638 112.395 108.800 -0.070 0.000 2.234 72 G HA2 -0.331 3.662 3.960 0.055 0.000 0.260 72 G HA3 -0.331 3.662 3.960 0.055 0.000 0.260 72 G C 0.761 175.642 174.900 -0.032 0.000 0.987 72 G CA 0.749 45.824 45.100 -0.041 0.000 0.625 72 G HN 0.716 nan 8.290 nan 0.000 0.532 73 K N -0.212 120.165 120.400 -0.039 0.000 2.244 73 K HA 0.458 4.811 4.320 0.055 0.000 0.200 73 K C 1.317 177.906 176.600 -0.020 0.000 1.052 73 K CA 1.221 57.492 56.287 -0.027 0.000 0.980 73 K CB 0.394 32.876 32.500 -0.030 0.000 0.838 73 K HN 0.744 nan 8.250 nan 0.000 0.481 74 I N -2.386 118.168 120.570 -0.027 0.000 3.191 74 I HA 0.425 4.628 4.170 0.055 0.000 0.313 74 I C -1.197 174.908 176.117 -0.019 0.000 1.193 74 I CA -1.486 59.807 61.300 -0.012 0.000 0.968 74 I CB 1.585 39.582 38.000 -0.004 0.000 1.262 74 I HN -0.361 nan 8.210 nan 0.000 0.456 75 K N 2.650 123.055 120.400 0.010 0.000 2.237 75 K HA 0.574 4.926 4.320 0.055 0.000 0.270 75 K C -0.945 175.658 176.600 0.005 0.000 1.015 75 K CA -0.162 56.137 56.287 0.020 0.000 0.949 75 K CB 0.965 33.505 32.500 0.066 0.000 0.976 75 K HN 0.554 nan 8.250 nan 0.000 0.472 76 L N 4.270 125.488 121.223 -0.009 0.000 2.376 76 L HA 0.504 4.877 4.340 0.055 0.000 0.275 76 L C -0.317 176.692 176.870 0.232 0.000 0.987 76 L CA -0.566 54.268 54.840 -0.010 0.000 0.828 76 L CB 1.280 43.078 42.059 -0.435 0.000 1.249 76 L HN 0.394 nan 8.230 nan 0.000 0.409 77 I N 2.754 123.489 120.570 0.276 0.000 2.406 77 I HA 0.543 4.746 4.170 0.055 0.000 0.290 77 I C 0.183 176.338 176.117 0.062 0.000 0.999 77 I CA -0.529 60.896 61.300 0.208 0.000 1.124 77 I CB 2.077 40.163 38.000 0.144 0.000 1.289 77 I HN 0.620 nan 8.210 nan 0.000 0.441 78 A N 4.628 127.371 122.820 -0.129 0.000 2.260 78 A HA 0.331 4.683 4.320 0.055 0.000 0.312 78 A C -0.542 176.799 177.584 -0.405 0.000 1.321 78 A CA -0.325 51.410 52.037 -0.502 0.000 0.928 78 A CB -0.204 18.250 19.000 -0.911 0.000 1.158 78 A HN 0.788 nan 8.150 nan 0.000 0.542 79 H N 2.691 121.425 119.070 -0.560 0.000 2.934 79 H HA 0.338 4.926 4.556 0.054 0.000 0.273 79 H C 0.687 175.887 175.328 -0.212 0.000 1.121 79 H CA 0.393 56.194 56.048 -0.411 0.000 1.451 79 H CB 0.924 30.401 29.762 -0.476 0.000 1.469 79 H HN 0.458 nan 8.280 nan 0.000 0.476 80 V N 2.352 121.897 119.914 -0.615 0.000 3.621 80 V HA 0.443 4.596 4.120 0.055 0.000 0.285 80 V C 1.163 177.015 176.094 -0.402 0.000 1.346 80 V CA 0.141 62.191 62.300 -0.418 0.000 1.104 80 V CB -0.231 31.424 31.823 -0.280 0.000 0.913 80 V HN 0.770 nan 8.190 nan 0.000 0.432 81 G N -0.003 108.366 108.800 -0.720 0.000 2.340 81 G HA2 0.391 4.384 3.960 0.055 0.000 0.245 81 G HA3 0.391 4.384 3.960 0.055 0.000 0.245 81 G C -0.275 174.758 174.900 0.221 0.000 1.294 81 G CA 0.448 45.464 45.100 -0.140 0.000 0.896 81 G HN 0.544 nan 8.290 nan 0.000 0.522 82 C N 1.062 120.485 119.300 0.205 0.000 3.108 82 C HA 0.389 4.882 4.460 0.055 0.000 0.321 82 C C 1.787 176.792 174.990 0.025 0.000 1.357 82 C CA -0.577 58.563 59.018 0.204 0.000 1.562 82 C CB 1.497 29.300 27.740 0.105 0.000 2.003 82 C HN 0.555 nan 8.230 nan 0.000 0.460 83 V N 1.190 120.990 119.914 -0.191 0.000 2.295 83 V HA -0.106 4.047 4.120 0.055 0.000 0.246 83 V C 1.386 177.410 176.094 -0.116 0.000 1.049 83 V CA 2.133 64.255 62.300 -0.297 0.000 1.024 83 V CB -0.474 31.147 31.823 -0.336 0.000 0.648 83 V HN 0.892 nan 8.190 nan 0.000 0.447 84 S N -0.296 115.387 115.700 -0.029 0.000 2.531 84 S HA 0.029 4.532 4.470 0.055 0.000 0.279 84 S C 1.376 176.006 174.600 0.049 0.000 1.305 84 S CA 0.194 58.391 58.200 -0.004 0.000 1.058 84 S CB 1.190 64.387 63.200 -0.005 0.000 0.899 84 S HN 0.501 nan 8.310 nan 0.000 0.493 85 T N 5.346 119.925 114.554 0.041 0.000 2.746 85 T HA -0.098 4.285 4.350 0.055 0.000 0.267 85 T C 2.114 176.737 174.700 -0.127 0.000 1.039 85 T CA 1.614 63.666 62.100 -0.080 0.000 1.142 85 T CB -0.615 68.204 68.868 -0.082 0.000 0.866 85 T HN 0.806 nan 8.240 nan 0.000 0.444 86 A N 1.583 124.355 122.820 -0.080 0.000 1.933 86 A HA -0.124 4.228 4.320 0.055 0.000 0.218 86 A C 2.222 179.764 177.584 -0.070 0.000 1.175 86 A CA 1.507 53.499 52.037 -0.076 0.000 0.628 86 A CB -0.493 18.474 19.000 -0.055 0.000 0.814 86 A HN 0.573 nan 8.150 nan 0.000 0.444 87 E N -0.059 120.111 120.200 -0.050 0.000 2.072 87 E HA -0.107 4.275 4.350 0.055 0.000 0.191 87 E C 2.269 178.830 176.600 -0.065 0.000 0.985 87 E CA 1.279 57.655 56.400 -0.040 0.000 0.801 87 E CB -0.160 29.535 29.700 -0.009 0.000 0.750 87 E HN 0.585 nan 8.360 nan 0.000 0.452 88 S N 1.129 116.777 115.700 -0.086 0.000 2.382 88 S HA -0.182 4.321 4.470 0.055 0.000 0.228 88 S C 1.938 176.438 174.600 -0.167 0.000 1.027 88 S CA 0.954 59.071 58.200 -0.137 0.000 0.991 88 S CB -0.146 62.932 63.200 -0.203 0.000 0.823 88 S HN 0.262 nan 8.310 nan 0.000 0.469 89 Q N 0.817 120.519 119.800 -0.164 0.000 2.084 89 Q HA -0.178 4.195 4.340 0.055 0.000 0.202 89 Q C 2.430 178.357 176.000 -0.122 0.000 0.978 89 Q CA 1.258 56.973 55.803 -0.146 0.000 0.844 89 Q CB -0.197 28.462 28.738 -0.132 0.000 0.898 89 Q HN 0.611 nan 8.270 nan 0.000 0.426 90 Q N 0.703 120.440 119.800 -0.104 0.000 2.096 90 Q HA -0.189 4.184 4.340 0.055 0.000 0.204 90 Q C 2.014 177.945 176.000 -0.116 0.000 0.982 90 Q CA 1.142 56.889 55.803 -0.095 0.000 0.850 90 Q CB -0.034 28.662 28.738 -0.069 0.000 0.901 90 Q HN 0.397 nan 8.270 nan 0.000 0.422 91 L N 0.090 121.240 121.223 -0.121 0.000 2.093 91 L HA -0.111 4.262 4.340 0.055 0.000 0.208 91 L C 2.614 179.370 176.870 -0.190 0.000 1.085 91 L CA 0.789 55.541 54.840 -0.147 0.000 0.755 91 L CB -0.629 41.342 42.059 -0.146 0.000 0.904 91 L HN 0.295 nan 8.230 nan 0.000 0.435 92 A N 0.342 123.056 122.820 -0.177 0.000 1.877 92 A HA -0.188 4.165 4.320 0.055 0.000 0.216 92 A C 2.554 180.040 177.584 -0.164 0.000 1.186 92 A CA 1.793 53.729 52.037 -0.169 0.000 0.620 92 A CB -0.689 18.227 19.000 -0.141 0.000 0.822 92 A HN 0.390 nan 8.150 nan 0.000 0.443 93 A N -0.689 122.039 122.820 -0.155 0.000 1.933 93 A HA -0.070 4.282 4.320 0.055 0.000 0.218 93 A C 2.442 179.889 177.584 -0.229 0.000 1.175 93 A CA 2.099 54.043 52.037 -0.154 0.000 0.628 93 A CB -0.806 18.118 19.000 -0.127 0.000 0.814 93 A HN 0.453 nan 8.150 nan 0.000 0.444 94 S N -0.239 115.287 115.700 -0.290 0.000 2.368 94 S HA -0.001 4.502 4.470 0.055 0.000 0.224 94 S C 2.340 176.540 174.600 -0.665 0.000 1.029 94 S CA 1.075 58.955 58.200 -0.534 0.000 0.988 94 S CB -0.473 62.496 63.200 -0.384 0.000 0.838 94 S HN 0.802 nan 8.310 nan 0.000 0.462 95 A N 1.920 124.522 122.820 -0.364 0.000 1.908 95 A HA -0.215 4.138 4.320 0.055 0.000 0.218 95 A C 1.994 179.561 177.584 -0.028 0.000 1.181 95 A CA 2.220 54.104 52.037 -0.256 0.000 0.627 95 A CB -0.607 18.172 19.000 -0.369 0.000 0.818 95 A HN 0.409 nan 8.150 nan 0.000 0.445 96 K N 0.050 120.394 120.400 -0.093 0.000 2.002 96 K HA -0.113 4.240 4.320 0.055 0.000 0.209 96 K C 2.127 178.705 176.600 -0.036 0.000 1.048 96 K CA 1.826 58.094 56.287 -0.031 0.000 0.930 96 K CB -0.367 32.098 32.500 -0.059 0.000 0.714 96 K HN 0.445 nan 8.250 nan 0.000 0.438 97 R N -0.906 119.500 120.500 -0.157 0.000 2.105 97 R HA -0.148 4.224 4.340 0.055 0.000 0.239 97 R C 1.802 178.099 176.300 -0.006 0.000 1.135 97 R CA 1.635 57.646 56.100 -0.148 0.000 0.967 97 R CB -0.405 29.723 30.300 -0.288 0.000 0.861 97 R HN 0.321 nan 8.270 nan 0.000 0.442 98 Y N -0.434 119.935 120.300 0.115 0.000 2.529 98 Y HA 0.202 4.784 4.550 0.053 0.000 0.290 98 Y C 1.522 177.503 175.900 0.136 0.000 1.177 98 Y CA 0.225 58.418 58.100 0.156 0.000 1.305 98 Y CB -0.254 38.373 38.460 0.278 0.000 1.047 98 Y HN 0.267 nan 8.280 nan 0.000 0.522 99 G N -0.324 108.624 108.800 0.246 0.000 2.182 99 G HA2 -0.296 3.697 3.960 0.055 0.000 0.248 99 G HA3 -0.296 3.697 3.960 0.055 0.000 0.248 99 G C -0.107 174.852 174.900 0.100 0.000 1.042 99 G CA -0.457 44.721 45.100 0.131 0.000 0.775 99 G HN 0.157 nan 8.290 nan 0.000 0.501 100 F N 0.484 120.465 119.950 0.051 0.000 2.490 100 F HA 0.277 4.837 4.527 0.054 0.000 0.336 100 F C 1.699 177.513 175.800 0.024 0.000 1.178 100 F CA 0.253 58.274 58.000 0.034 0.000 1.301 100 F CB 0.565 39.580 39.000 0.025 0.000 1.175 100 F HN 0.075 nan 8.300 nan 0.000 0.593 101 D N 0.827 121.327 120.400 0.166 0.000 2.249 101 D HA 0.196 4.869 4.640 0.055 0.000 0.205 101 D C 0.328 176.709 176.300 0.135 0.000 0.962 101 D CA 0.864 54.933 54.000 0.115 0.000 0.860 101 D CB 0.326 41.174 40.800 0.079 0.000 0.955 101 D HN 0.405 nan 8.370 nan 0.000 0.505 102 A N 0.107 123.034 122.820 0.178 0.000 2.601 102 A HA 0.536 4.889 4.320 0.055 0.000 0.291 102 A C -0.875 176.772 177.584 0.105 0.000 1.075 102 A CA -0.695 51.424 52.037 0.136 0.000 0.671 102 A CB 1.303 20.392 19.000 0.148 0.000 1.277 102 A HN -0.050 nan 8.150 nan 0.000 0.417 103 V N -1.832 118.117 119.914 0.058 0.000 3.103 103 V HA 1.001 5.153 4.120 0.055 0.000 0.318 103 V C -0.043 176.086 176.094 0.059 0.000 1.114 103 V CA -0.340 61.953 62.300 -0.010 0.000 1.020 103 V CB 1.560 33.354 31.823 -0.048 0.000 1.085 103 V HN 1.618 nan 8.190 nan 0.000 0.446 104 S N 0.251 115.971 115.700 0.033 0.000 2.541 104 S HA 0.886 5.388 4.470 0.055 0.000 0.271 104 S C -0.886 173.842 174.600 0.212 0.000 1.133 104 S CA 0.093 58.424 58.200 0.219 0.000 0.876 104 S CB 1.640 65.040 63.200 0.334 0.000 1.105 104 S HN 2.152 nan 8.310 nan 0.000 0.470 105 A N 2.528 125.614 122.820 0.444 0.000 2.408 105 A HA 0.693 5.046 4.320 0.055 0.000 0.295 105 A C -0.511 177.492 177.584 0.699 0.000 1.040 105 A CA -0.548 51.733 52.037 0.407 0.000 0.707 105 A CB 1.376 20.460 19.000 0.139 0.000 1.235 105 A HN 1.091 nan 8.150 nan 0.000 0.418 106 V N 2.941 123.353 119.914 0.830 0.000 2.843 106 V HA 0.394 4.546 4.120 0.055 0.000 0.305 106 V C 1.085 177.398 176.094 0.366 0.000 1.065 106 V CA 0.753 63.334 62.300 0.468 0.000 1.116 106 V CB 1.109 33.145 31.823 0.354 0.000 0.968 106 V HN 1.353 nan 8.190 nan 0.000 0.487 107 T N 7.001 121.721 114.554 0.277 0.000 2.822 107 T HA 0.140 4.523 4.350 0.055 0.000 0.288 107 T C -2.271 172.577 174.700 0.247 0.000 0.991 107 T CA -0.855 61.385 62.100 0.233 0.000 1.176 107 T CB 0.375 69.280 68.868 0.062 0.000 0.951 107 T HN 0.720 nan 8.240 nan 0.000 0.526 108 P HA 0.208 nan 4.420 nan 0.000 0.268 108 P C -0.421 177.060 177.300 0.302 0.000 1.205 108 P CA -0.309 62.791 63.100 -0.001 0.000 0.771 108 P CB 0.265 31.657 31.700 -0.512 0.000 0.858 109 F N 0.958 121.022 119.950 0.190 0.000 2.697 109 F HA 0.547 5.106 4.527 0.054 0.000 0.386 109 F C 1.489 177.368 175.800 0.132 0.000 1.154 109 F CA -1.291 56.781 58.000 0.120 0.000 1.108 109 F CB -0.139 38.845 39.000 -0.027 0.000 1.429 109 F HN 0.443 nan 8.300 nan 0.000 0.509 110 Y N -1.064 119.318 120.300 0.136 0.000 2.750 110 Y HA -0.385 4.198 4.550 0.054 0.000 0.477 110 Y C -0.464 175.256 175.900 -0.300 0.000 1.138 110 Y CA 1.503 59.518 58.100 -0.142 0.000 2.829 110 Y CB -1.665 36.597 38.460 -0.329 0.000 1.073 110 Y HN 0.546 nan 8.280 nan 0.000 0.590 111 Y N 4.148 124.371 120.300 -0.128 0.000 2.359 111 Y HA 0.368 4.951 4.550 0.054 0.000 0.330 111 Y C -1.990 173.422 175.900 -0.812 0.000 1.143 111 Y CA -2.269 55.519 58.100 -0.519 0.000 1.318 111 Y CB -0.180 37.860 38.460 -0.699 0.000 1.234 111 Y HN -0.010 nan 8.280 nan 0.000 0.522 112 P HA 0.105 nan 4.420 nan 0.000 0.271 112 P C -1.109 175.909 177.300 -0.471 0.000 1.233 112 P CA 0.172 63.089 63.100 -0.305 0.000 0.764 112 P CB 0.182 31.795 31.700 -0.146 0.000 0.825 113 F N 0.399 120.336 119.950 -0.023 0.000 2.507 113 F HA 0.412 4.971 4.527 0.054 0.000 0.327 113 F C 1.246 176.984 175.800 -0.104 0.000 1.068 113 F CA -0.641 57.254 58.000 -0.174 0.000 0.965 113 F CB 1.014 39.731 39.000 -0.471 0.000 1.192 113 F HN 0.186 nan 8.300 nan 0.000 0.476 114 S N 1.230 117.001 115.700 0.117 0.000 2.614 114 S HA 0.134 4.637 4.470 0.055 0.000 0.265 114 S C 0.786 175.520 174.600 0.223 0.000 1.303 114 S CA -0.455 57.839 58.200 0.157 0.000 1.000 114 S CB 0.362 63.631 63.200 0.115 0.000 0.935 114 S HN 0.606 nan 8.310 nan 0.000 0.551 115 F N 1.031 121.097 119.950 0.194 0.000 2.171 115 F HA -0.029 4.530 4.527 0.053 0.000 0.300 115 F C 2.400 178.313 175.800 0.189 0.000 1.090 115 F CA 1.935 60.090 58.000 0.258 0.000 1.293 115 F CB -0.501 38.604 39.000 0.174 0.000 1.013 115 F HN 0.937 nan 8.300 nan 0.000 0.486 116 E N 0.123 120.324 120.200 0.000 0.000 2.118 116 E HA -0.257 4.126 4.350 0.055 0.000 0.195 116 E C 2.018 178.543 176.600 -0.125 0.000 0.992 116 E CA 1.707 58.048 56.400 -0.097 0.000 0.804 116 E CB -0.179 29.527 29.700 0.009 0.000 0.741 116 E HN 0.606 nan 8.360 nan 0.000 0.458 117 E N -0.908 119.234 120.200 -0.097 0.000 2.106 117 E HA -0.175 4.207 4.350 0.055 0.000 0.192 117 E C 1.954 178.421 176.600 -0.221 0.000 0.984 117 E CA 1.103 57.407 56.400 -0.159 0.000 0.806 117 E CB -0.106 29.503 29.700 -0.151 0.000 0.750 117 E HN 0.469 nan 8.360 nan 0.000 0.458 118 H N -0.529 118.478 119.070 -0.104 0.000 2.321 118 H HA -0.133 4.456 4.556 0.055 0.000 0.300 118 H C 2.281 177.621 175.328 0.020 0.000 1.087 118 H CA 1.502 57.516 56.048 -0.056 0.000 1.319 118 H CB -0.109 29.687 29.762 0.057 0.000 1.379 118 H HN 0.195 nan 8.280 nan 0.000 0.501 119 C N 0.540 119.795 119.300 -0.075 0.000 2.413 119 C HA -0.141 4.351 4.460 0.055 0.000 0.276 119 C C 2.296 177.306 174.990 0.035 0.000 1.236 119 C CA 0.982 59.965 59.018 -0.058 0.000 1.735 119 C CB -0.435 27.145 27.740 -0.267 0.000 2.031 119 C HN 0.632 nan 8.230 nan 0.000 0.474 120 D N -0.866 119.519 120.400 -0.024 0.000 2.178 120 D HA -0.113 4.560 4.640 0.055 0.000 0.202 120 D C 1.750 178.038 176.300 -0.019 0.000 0.974 120 D CA 1.291 55.276 54.000 -0.025 0.000 0.841 120 D CB -0.568 40.202 40.800 -0.051 0.000 0.953 120 D HN 0.660 nan 8.370 nan 0.000 0.478 121 H N -0.458 118.520 119.070 -0.153 0.000 2.290 121 H HA -0.173 4.415 4.556 0.054 0.000 0.298 121 H C 1.711 176.906 175.328 -0.222 0.000 1.087 121 H CA 1.776 57.679 56.048 -0.241 0.000 1.291 121 H CB -0.267 29.280 29.762 -0.357 0.000 1.369 121 H HN 0.123 nan 8.280 nan 0.000 0.492 122 Y N 0.498 120.817 120.300 0.031 0.000 2.181 122 Y HA -0.150 4.433 4.550 0.055 0.000 0.288 122 Y C 2.785 178.650 175.900 -0.060 0.000 1.146 122 Y CA 1.570 59.660 58.100 -0.017 0.000 1.164 122 Y CB -0.232 38.253 38.460 0.041 0.000 0.982 122 Y HN 0.149 nan 8.280 nan 0.000 0.515 123 R N -0.338 120.213 120.500 0.085 0.000 2.091 123 R HA -0.183 4.190 4.340 0.055 0.000 0.238 123 R C 2.494 178.775 176.300 -0.031 0.000 1.136 123 R CA 1.254 57.368 56.100 0.024 0.000 0.959 123 R CB -0.664 29.641 30.300 0.008 0.000 0.856 123 R HN 0.340 nan 8.270 nan 0.000 0.437 124 A N 1.033 123.803 122.820 -0.083 0.000 1.930 124 A HA -0.108 4.244 4.320 0.055 0.000 0.217 124 A C 2.133 179.633 177.584 -0.140 0.000 1.175 124 A CA 1.132 53.098 52.037 -0.118 0.000 0.627 124 A CB -0.367 18.540 19.000 -0.156 0.000 0.815 124 A HN 0.176 nan 8.150 nan 0.000 0.443 125 I N -0.451 120.005 120.570 -0.189 0.000 2.286 125 I HA -0.202 4.001 4.170 0.055 0.000 0.245 125 I C 2.223 178.289 176.117 -0.085 0.000 1.104 125 I CA 1.004 62.197 61.300 -0.179 0.000 1.397 125 I CB -0.277 37.576 38.000 -0.246 0.000 1.072 125 I HN 0.278 nan 8.210 nan 0.000 0.417 126 I N 0.830 121.381 120.570 -0.033 0.000 2.208 126 I HA -0.338 3.865 4.170 0.055 0.000 0.245 126 I C 2.204 178.308 176.117 -0.020 0.000 1.097 126 I CA 1.794 63.093 61.300 -0.002 0.000 1.363 126 I CB -0.419 37.599 38.000 0.029 0.000 1.051 126 I HN 0.272 nan 8.210 nan 0.000 0.413 127 D N 0.422 120.803 120.400 -0.033 0.000 2.104 127 D HA -0.174 4.499 4.640 0.055 0.000 0.194 127 D C 2.203 178.475 176.300 -0.046 0.000 0.994 127 D CA 1.540 55.518 54.000 -0.036 0.000 0.830 127 D CB 0.132 40.908 40.800 -0.040 0.000 0.959 127 D HN 0.099 nan 8.370 nan 0.000 0.452 128 S N -0.643 115.018 115.700 -0.065 0.000 2.447 128 S HA -0.034 4.469 4.470 0.055 0.000 0.233 128 S C 1.901 176.458 174.600 -0.071 0.000 1.006 128 S CA 0.749 58.905 58.200 -0.074 0.000 0.957 128 S CB -0.136 63.007 63.200 -0.096 0.000 0.773 128 S HN 0.444 nan 8.310 nan 0.000 0.507 129 A N 1.029 123.812 122.820 -0.060 0.000 2.119 129 A HA 0.071 4.424 4.320 0.055 0.000 0.217 129 A C 0.857 178.424 177.584 -0.029 0.000 1.153 129 A CA 0.759 52.767 52.037 -0.048 0.000 0.692 129 A CB -0.407 18.574 19.000 -0.032 0.000 0.799 129 A HN 0.384 nan 8.150 nan 0.000 0.458 130 D N -2.572 117.812 120.400 -0.026 0.000 2.697 130 D HA -0.105 4.568 4.640 0.055 0.000 0.235 130 D C 0.946 177.242 176.300 -0.006 0.000 1.167 130 D CA 1.922 55.911 54.000 -0.018 0.000 0.656 130 D CB -1.417 39.368 40.800 -0.025 0.000 1.025 130 D HN 1.254 nan 8.370 nan 0.000 0.419 131 G N -1.275 107.526 108.800 0.002 0.000 2.253 131 G HA2 -0.240 3.752 3.960 0.055 0.000 0.209 131 G HA3 -0.240 3.752 3.960 0.055 0.000 0.209 131 G C 0.109 175.022 174.900 0.022 0.000 0.997 131 G CA -0.089 45.018 45.100 0.012 0.000 0.640 131 G HN 0.468 nan 8.290 nan 0.000 0.496 132 L N 3.949 125.187 121.223 0.025 0.000 2.410 132 L HA 0.407 4.779 4.340 0.055 0.000 0.273 132 L C -1.213 175.684 176.870 0.045 0.000 1.144 132 L CA -1.420 53.445 54.840 0.042 0.000 0.863 132 L CB 0.188 42.275 42.059 0.046 0.000 1.140 132 L HN 0.072 nan 8.230 nan 0.000 0.463 133 P HA 0.113 nan 4.420 nan 0.000 0.272 133 P C -0.715 176.633 177.300 0.080 0.000 1.223 133 P CA -0.600 62.537 63.100 0.062 0.000 0.784 133 P CB 0.764 32.504 31.700 0.066 0.000 0.923 134 M N 3.026 122.675 119.600 0.082 0.000 2.300 134 M HA 0.299 4.811 4.480 0.055 0.000 0.348 134 M C -1.398 174.982 176.300 0.133 0.000 1.151 134 M CA -0.492 54.876 55.300 0.114 0.000 1.046 134 M CB 0.979 33.653 32.600 0.123 0.000 1.647 134 M HN -0.004 nan 8.290 nan 0.000 0.451 135 V N 6.274 126.304 119.914 0.195 0.000 2.311 135 V HA 0.338 4.491 4.120 0.055 0.000 0.275 135 V C -0.320 175.933 176.094 0.265 0.000 1.022 135 V CA -0.923 61.519 62.300 0.238 0.000 0.830 135 V CB 0.819 32.841 31.823 0.331 0.000 1.012 135 V HN 0.728 nan 8.190 nan 0.000 0.452 136 V N 5.685 125.685 119.914 0.143 0.000 2.585 136 V HA 0.057 4.210 4.120 0.055 0.000 0.296 136 V C -0.257 176.007 176.094 0.284 0.000 1.035 136 V CA 0.000 62.352 62.300 0.086 0.000 1.084 136 V CB 0.467 32.171 31.823 -0.199 0.000 0.953 136 V HN 0.732 nan 8.190 nan 0.000 0.483 137 Y N 6.234 126.686 120.300 0.253 0.000 2.356 137 Y HA 0.371 4.956 4.550 0.058 0.000 0.334 137 Y C 0.020 176.025 175.900 0.176 0.000 0.958 137 Y CA -1.784 56.450 58.100 0.223 0.000 1.196 137 Y CB 0.939 39.599 38.460 0.334 0.000 1.137 137 Y HN 0.736 nan 8.280 nan 0.000 0.485 138 N N 7.390 126.255 118.700 0.275 0.000 2.444 138 N HA 0.364 5.137 4.740 0.055 0.000 0.262 138 N C -1.394 174.103 175.510 -0.021 0.000 0.974 138 N CA -0.211 52.876 53.050 0.061 0.000 0.933 138 N CB 0.688 39.217 38.487 0.069 0.000 1.137 138 N HN 0.825 nan 8.380 nan 0.000 0.498 139 I N 6.143 126.611 120.570 -0.171 0.000 2.796 139 I HA 0.324 4.527 4.170 0.055 0.000 0.277 139 I C -2.169 173.894 176.117 -0.090 0.000 1.331 139 I CA -2.192 59.015 61.300 -0.155 0.000 0.983 139 I CB 1.560 39.402 38.000 -0.264 0.000 1.410 139 I HN 0.428 nan 8.210 nan 0.000 0.561 140 P HA -0.163 nan 4.420 nan 0.000 0.216 140 P C 1.540 178.846 177.300 0.010 0.000 1.150 140 P CA 1.568 64.669 63.100 0.002 0.000 0.843 140 P CB 0.204 31.922 31.700 0.031 0.000 0.787 141 A N -1.138 121.712 122.820 0.049 0.000 2.019 141 A HA -0.134 4.218 4.320 0.055 0.000 0.219 141 A C 2.107 179.697 177.584 0.010 0.000 1.164 141 A CA 1.461 53.534 52.037 0.060 0.000 0.644 141 A CB -1.286 17.804 19.000 0.150 0.000 0.805 141 A HN 0.168 nan 8.150 nan 0.000 0.449 142 L N -1.106 120.097 121.223 -0.033 0.000 2.500 142 L HA 0.015 4.388 4.340 0.055 0.000 0.219 142 L C 2.710 179.474 176.870 -0.176 0.000 1.057 142 L CA 1.046 55.825 54.840 -0.102 0.000 0.854 142 L CB -0.261 41.731 42.059 -0.113 0.000 1.078 142 L HN 0.503 nan 8.230 nan 0.000 0.480 143 S N -0.190 115.419 115.700 -0.150 0.000 2.446 143 S HA 0.034 4.537 4.470 0.055 0.000 0.225 143 S C 1.704 176.307 174.600 0.005 0.000 1.016 143 S CA 0.784 58.923 58.200 -0.102 0.000 0.943 143 S CB 0.156 63.325 63.200 -0.051 0.000 0.786 143 S HN 0.508 nan 8.310 nan 0.000 0.508 144 G N 0.326 109.120 108.800 -0.011 0.000 2.162 144 G HA2 -0.234 3.759 3.960 0.055 0.000 0.260 144 G HA3 -0.234 3.759 3.960 0.055 0.000 0.260 144 G C 0.046 174.966 174.900 0.032 0.000 0.976 144 G CA 0.209 45.312 45.100 0.005 0.000 0.655 144 G HN 0.801 nan 8.290 nan 0.000 0.533 145 V N 0.797 120.737 119.914 0.044 0.000 2.406 145 V HA 0.420 4.572 4.120 0.055 0.000 0.272 145 V C 0.527 176.636 176.094 0.024 0.000 1.043 145 V CA -0.139 62.194 62.300 0.055 0.000 0.915 145 V CB 1.477 33.319 31.823 0.031 0.000 0.988 145 V HN 0.286 nan 8.190 nan 0.000 0.466 146 K N 6.109 126.529 120.400 0.033 0.000 2.432 146 K HA 0.482 4.835 4.320 0.055 0.000 0.226 146 K C -0.763 175.841 176.600 0.006 0.000 1.057 146 K CA -0.273 56.025 56.287 0.018 0.000 1.034 146 K CB 0.736 33.247 32.500 0.018 0.000 1.561 146 K HN 0.550 nan 8.250 nan 0.000 0.492 147 L N 1.871 123.089 121.223 -0.008 0.000 2.397 147 L HA 0.161 4.533 4.340 0.055 0.000 0.271 147 L C 1.212 178.041 176.870 -0.069 0.000 1.148 147 L CA -0.292 54.522 54.840 -0.043 0.000 0.825 147 L CB 0.655 42.699 42.059 -0.025 0.000 1.117 147 L HN 0.534 nan 8.230 nan 0.000 0.456 148 T N -0.702 113.776 114.554 -0.126 0.000 2.816 148 T HA 0.151 4.533 4.350 0.055 0.000 0.282 148 T C 0.936 175.568 174.700 -0.113 0.000 0.993 148 T CA -0.745 61.288 62.100 -0.112 0.000 0.994 148 T CB 1.051 69.842 68.868 -0.129 0.000 1.025 148 T HN 0.486 nan 8.240 nan 0.000 0.529 149 L N 0.698 121.866 121.223 -0.092 0.000 2.042 149 L HA -0.015 4.357 4.340 0.055 0.000 0.210 149 L C 2.182 179.007 176.870 -0.074 0.000 1.076 149 L CA 2.390 57.181 54.840 -0.082 0.000 0.749 149 L CB -1.242 40.755 42.059 -0.103 0.000 0.893 149 L HN 0.969 nan 8.230 nan 0.000 0.432 150 D N -1.351 118.991 120.400 -0.098 0.000 2.123 150 D HA -0.250 4.422 4.640 0.055 0.000 0.196 150 D C 2.100 178.312 176.300 -0.147 0.000 0.992 150 D CA 1.587 55.530 54.000 -0.095 0.000 0.833 150 D CB -0.035 40.703 40.800 -0.102 0.000 0.954 150 D HN 0.570 nan 8.370 nan 0.000 0.455 151 Q N -0.408 119.208 119.800 -0.307 0.000 2.079 151 Q HA -0.071 4.302 4.340 0.055 0.000 0.200 151 Q C 2.501 178.428 176.000 -0.122 0.000 0.974 151 Q CA 0.994 56.430 55.803 -0.612 0.000 0.840 151 Q CB -0.025 28.087 28.738 -1.044 0.000 0.898 151 Q HN 0.446 nan 8.270 nan 0.000 0.430 152 I N 1.234 121.768 120.570 -0.060 0.000 2.264 152 I HA -0.299 3.904 4.170 0.055 0.000 0.248 152 I C 1.752 177.894 176.117 0.041 0.000 1.111 152 I CA 0.767 62.077 61.300 0.017 0.000 1.382 152 I CB -0.308 37.691 38.000 -0.002 0.000 1.060 152 I HN 0.228 nan 8.210 nan 0.000 0.418 153 N N 0.376 119.122 118.700 0.076 0.000 2.120 153 N HA -0.140 4.632 4.740 0.055 0.000 0.188 153 N C 1.868 177.457 175.510 0.131 0.000 1.024 153 N CA 1.771 54.923 53.050 0.170 0.000 0.852 153 N CB -0.651 37.933 38.487 0.162 0.000 1.003 153 N HN 0.288 nan 8.380 nan 0.000 0.424 154 T N 1.850 116.488 114.554 0.141 0.000 2.708 154 T HA -0.009 4.373 4.350 0.055 0.000 0.266 154 T C 2.128 176.920 174.700 0.153 0.000 1.037 154 T CA 0.680 62.894 62.100 0.191 0.000 1.146 154 T CB -0.270 68.807 68.868 0.348 0.000 0.865 154 T HN 0.126 nan 8.240 nan 0.000 0.435 155 L N 1.345 122.673 121.223 0.174 0.000 2.017 155 L HA -0.087 4.286 4.340 0.055 0.000 0.208 155 L C 2.746 179.566 176.870 -0.083 0.000 1.073 155 L CA 1.206 56.059 54.840 0.022 0.000 0.745 155 L CB -0.789 41.258 42.059 -0.021 0.000 0.894 155 L HN 0.260 nan 8.230 nan 0.000 0.432 156 V N -3.583 116.265 119.914 -0.110 0.000 3.141 156 V HA -0.100 4.053 4.120 0.055 0.000 0.265 156 V C 1.927 177.923 176.094 -0.164 0.000 1.126 156 V CA 1.642 63.828 62.300 -0.191 0.000 1.141 156 V CB -1.176 30.440 31.823 -0.345 0.000 0.743 156 V HN 0.611 nan 8.190 nan 0.000 0.492 157 T N -2.243 112.264 114.554 -0.079 0.000 3.105 157 T HA 0.403 4.786 4.350 0.055 0.000 0.253 157 T C 0.468 175.170 174.700 0.003 0.000 1.047 157 T CA -0.327 61.762 62.100 -0.018 0.000 0.944 157 T CB -0.480 68.417 68.868 0.048 0.000 1.016 157 T HN 0.409 nan 8.240 nan 0.000 0.544 158 L N 2.272 123.490 121.223 -0.007 0.000 2.485 158 L HA 0.273 4.646 4.340 0.055 0.000 0.275 158 L C -2.109 174.765 176.870 0.006 0.000 1.207 158 L CA -1.995 52.849 54.840 0.006 0.000 0.855 158 L CB -0.021 42.039 42.059 0.003 0.000 1.114 158 L HN 0.010 nan 8.230 nan 0.000 0.485 159 P HA 0.050 nan 4.420 nan 0.000 0.263 159 P C 0.677 177.986 177.300 0.016 0.000 1.195 159 P CA 0.685 63.793 63.100 0.014 0.000 0.762 159 P CB 0.697 32.405 31.700 0.014 0.000 0.799 160 G N 1.526 110.335 108.800 0.015 0.000 2.195 160 G HA2 -0.195 3.797 3.960 0.055 0.000 0.224 160 G HA3 -0.195 3.797 3.960 0.055 0.000 0.224 160 G C -0.006 174.909 174.900 0.025 0.000 0.990 160 G CA -0.313 44.799 45.100 0.021 0.000 0.639 160 G HN 0.523 nan 8.290 nan 0.000 0.514 161 V N 1.352 121.272 119.914 0.010 0.000 2.432 161 V HA 0.596 4.749 4.120 0.055 0.000 0.271 161 V C 1.415 177.507 176.094 -0.004 0.000 1.046 161 V CA 0.969 63.269 62.300 0.000 0.000 0.945 161 V CB 1.347 33.144 31.823 -0.043 0.000 0.992 161 V HN 0.650 nan 8.190 nan 0.000 0.471 162 G N 3.177 111.988 108.800 0.018 0.000 3.228 162 G HA2 0.643 4.635 3.960 0.055 0.000 0.245 162 G HA3 0.643 4.635 3.960 0.055 0.000 0.245 162 G C 0.170 175.070 174.900 0.001 0.000 1.051 162 G CA 0.696 45.804 45.100 0.013 0.000 0.809 162 G HN 1.038 nan 8.290 nan 0.000 0.531 163 A N -0.800 122.026 122.820 0.011 0.000 2.586 163 A HA 0.717 5.069 4.320 0.055 0.000 0.291 163 A C -2.080 175.520 177.584 0.027 0.000 1.062 163 A CA -0.499 51.535 52.037 -0.006 0.000 0.666 163 A CB 1.290 20.334 19.000 0.074 0.000 1.281 163 A HN 0.649 nan 8.150 nan 0.000 0.421 167 T N 1.724 116.257 114.554 -0.035 0.000 3.579 167 T HA 0.578 4.961 4.350 0.055 0.000 0.328 167 T C -0.667 173.881 174.700 -0.255 0.000 1.481 167 T CA 0.139 62.056 62.100 -0.304 0.000 1.144 167 T CB 0.155 68.848 68.868 -0.292 0.000 1.205 167 T HN 0.375 nan 8.240 nan 0.000 0.812 168 S N 0.840 116.529 115.700 -0.018 0.000 2.543 168 S HA 0.575 5.078 4.470 0.055 0.000 0.271 168 S C 0.981 175.789 174.600 0.346 0.000 1.148 168 S CA -0.560 57.773 58.200 0.221 0.000 0.914 168 S CB 1.389 64.659 63.200 0.116 0.000 1.096 168 S HN 0.506 nan 8.310 nan 0.000 0.471 169 G N 1.642 110.657 108.800 0.359 0.000 3.088 169 G HA2 0.116 4.108 3.960 0.055 0.000 0.212 169 G HA3 0.116 4.108 3.960 0.055 0.000 0.212 169 G C 0.084 175.062 174.900 0.129 0.000 1.173 169 G CA -0.098 45.127 45.100 0.208 0.000 0.779 169 G HN 0.680 nan 8.290 nan 0.000 0.540 170 D N 0.966 121.442 120.400 0.127 0.000 2.422 170 D HA 0.150 4.823 4.640 0.055 0.000 0.227 170 D C 1.324 177.689 176.300 0.108 0.000 1.190 170 D CA -0.361 53.704 54.000 0.109 0.000 0.905 170 D CB 0.433 41.291 40.800 0.096 0.000 1.034 170 D HN 0.072 nan 8.370 nan 0.000 0.507 171 L N 3.588 124.880 121.223 0.114 0.000 2.591 171 L HA -0.040 4.332 4.340 0.055 0.000 0.228 171 L C 1.458 178.418 176.870 0.150 0.000 1.133 171 L CA -0.057 54.846 54.840 0.104 0.000 0.880 171 L CB -0.276 41.832 42.059 0.082 0.000 1.033 171 L HN 0.436 nan 8.230 nan 0.000 0.450 172 Y N 1.382 121.693 120.300 0.019 0.000 2.153 172 Y HA -0.268 4.315 4.550 0.054 0.000 0.289 172 Y C 2.620 178.528 175.900 0.013 0.000 1.127 172 Y CA 1.759 59.866 58.100 0.012 0.000 1.131 172 Y CB -0.405 38.061 38.460 0.009 0.000 0.995 172 Y HN 0.179 nan 8.280 nan 0.000 0.505 173 Q N -0.470 119.287 119.800 -0.072 0.000 2.135 173 Q HA -0.263 4.110 4.340 0.055 0.000 0.204 173 Q C 2.301 178.253 176.000 -0.080 0.000 0.981 173 Q CA 2.072 57.769 55.803 -0.177 0.000 0.856 173 Q CB -0.240 28.446 28.738 -0.087 0.000 0.902 173 Q HN 0.553 nan 8.270 nan 0.000 0.425 174 M N 0.803 120.400 119.600 -0.005 0.000 2.080 174 M HA -0.218 4.294 4.480 0.055 0.000 0.260 174 M C 1.952 178.252 176.300 -0.001 0.000 1.068 174 M CA 1.869 57.175 55.300 0.009 0.000 1.109 174 M CB -0.321 32.297 32.600 0.030 0.000 1.342 174 M HN 0.208 nan 8.290 nan 0.000 0.405 175 E N -0.154 120.054 120.200 0.013 0.000 2.077 175 E HA -0.242 4.141 4.350 0.055 0.000 0.193 175 E C 1.917 178.505 176.600 -0.021 0.000 0.989 175 E CA 1.741 58.152 56.400 0.018 0.000 0.800 175 E CB -0.272 29.473 29.700 0.075 0.000 0.746 175 E HN 0.741 nan 8.360 nan 0.000 0.452 176 Q N -0.035 119.710 119.800 -0.091 0.000 2.124 176 Q HA -0.103 4.270 4.340 0.055 0.000 0.202 176 Q C 2.467 178.416 176.000 -0.085 0.000 0.977 176 Q CA 1.348 57.068 55.803 -0.138 0.000 0.850 176 Q CB -0.060 28.499 28.738 -0.298 0.000 0.901 176 Q HN 0.358 nan 8.270 nan 0.000 0.429 177 I N 0.308 120.855 120.570 -0.039 0.000 2.179 177 I HA -0.276 3.927 4.170 0.055 0.000 0.242 177 I C 2.537 178.702 176.117 0.081 0.000 1.088 177 I CA 0.967 62.303 61.300 0.060 0.000 1.357 177 I CB -0.149 37.889 38.000 0.062 0.000 1.051 177 I HN 0.096 nan 8.210 nan 0.000 0.409 178 R N 1.521 122.038 120.500 0.027 0.000 2.081 178 R HA -0.200 4.172 4.340 0.055 0.000 0.235 178 R C 2.282 178.575 176.300 -0.011 0.000 1.131 178 R CA 1.731 57.842 56.100 0.017 0.000 0.960 178 R CB -0.597 29.703 30.300 0.000 0.000 0.856 178 R HN 0.188 nan 8.270 nan 0.000 0.436 179 R N -0.094 120.386 120.500 -0.034 0.000 2.081 179 R HA -0.152 4.221 4.340 0.055 0.000 0.235 179 R C 1.986 178.221 176.300 -0.109 0.000 1.131 179 R CA 1.975 58.043 56.100 -0.054 0.000 0.960 179 R CB -0.300 29.973 30.300 -0.045 0.000 0.856 179 R HN 0.306 nan 8.270 nan 0.000 0.436 180 E N -0.389 119.695 120.200 -0.193 0.000 2.152 180 E HA -0.102 4.280 4.350 0.055 0.000 0.192 180 E C -0.342 175.927 176.600 -0.552 0.000 0.983 180 E CA 1.247 57.397 56.400 -0.415 0.000 0.818 180 E CB 0.232 29.566 29.700 -0.610 0.000 0.758 180 E HN 0.571 nan 8.360 nan 0.000 0.467 181 H N -1.114 117.941 119.070 -0.025 0.000 2.423 181 H HA 0.251 4.839 4.556 0.053 0.000 0.237 181 H C -2.086 173.226 175.328 -0.027 0.000 1.391 181 H CA -1.905 54.129 56.048 -0.024 0.000 1.453 181 H CB 1.400 31.146 29.762 -0.027 0.000 1.484 181 H HN 0.090 nan 8.280 nan 0.000 0.505 182 P HA -0.154 nan 4.420 nan 0.000 0.219 182 P C 0.597 177.910 177.300 0.021 0.000 1.146 182 P CA 1.217 64.328 63.100 0.019 0.000 0.808 182 P CB 0.458 32.159 31.700 0.003 0.000 0.779 183 D N -1.754 118.666 120.400 0.033 0.000 2.379 183 D HA 0.067 4.739 4.640 0.055 0.000 0.208 183 D C 0.634 176.934 176.300 0.001 0.000 1.065 183 D CA -0.172 53.837 54.000 0.015 0.000 0.848 183 D CB -0.066 40.744 40.800 0.017 0.000 0.949 183 D HN 0.111 nan 8.370 nan 0.000 0.509 184 L N 2.005 123.236 121.223 0.013 0.000 2.499 184 L HA 0.027 4.400 4.340 0.055 0.000 0.273 184 L C -0.198 176.620 176.870 -0.086 0.000 1.195 184 L CA -0.050 54.768 54.840 -0.037 0.000 0.882 184 L CB 0.820 42.855 42.059 -0.041 0.000 1.133 184 L HN -0.287 nan 8.230 nan 0.000 0.483 185 V N 6.940 126.774 119.914 -0.133 0.000 2.479 185 V HA 0.111 4.263 4.120 0.055 0.000 0.281 185 V C 0.065 175.950 176.094 -0.348 0.000 1.031 185 V CA -0.081 62.065 62.300 -0.255 0.000 1.038 185 V CB 0.682 32.340 31.823 -0.276 0.000 0.981 185 V HN 0.610 nan 8.190 nan 0.000 0.478 186 L N 7.712 128.714 121.223 -0.367 0.000 2.427 186 L HA 0.512 4.885 4.340 0.055 0.000 0.264 186 L C -1.054 175.684 176.870 -0.221 0.000 0.989 186 L CA -0.280 54.416 54.840 -0.240 0.000 0.865 186 L CB 1.141 43.136 42.059 -0.107 0.000 1.209 186 L HN 0.505 nan 8.230 nan 0.000 0.430 187 Y N 2.763 123.061 120.300 -0.004 0.000 2.350 187 Y HA 0.325 4.901 4.550 0.044 0.000 0.340 187 Y C 0.826 176.722 175.900 -0.006 0.000 1.006 187 Y CA -0.363 57.736 58.100 -0.001 0.000 1.166 187 Y CB 0.642 39.072 38.460 -0.050 0.000 1.168 187 Y HN 0.634 nan 8.280 nan 0.000 0.502 188 N N 1.575 120.384 118.700 0.182 0.000 2.452 188 N HA 0.132 4.905 4.740 0.055 0.000 0.266 188 N C 1.004 176.594 175.510 0.134 0.000 1.209 188 N CA 0.541 53.678 53.050 0.146 0.000 0.929 188 N CB 0.713 39.282 38.487 0.137 0.000 1.063 188 N HN 0.903 nan 8.380 nan 0.000 0.472 189 G N 2.300 111.117 108.800 0.027 0.000 2.656 189 G HA2 -0.039 3.954 3.960 0.055 0.000 0.211 189 G HA3 -0.039 3.954 3.960 0.055 0.000 0.211 189 G C -0.414 174.401 174.900 -0.141 0.000 1.137 189 G CA 0.145 45.167 45.100 -0.130 0.000 0.802 189 G HN 0.518 nan 8.290 nan 0.000 0.527 190 Y N 2.062 122.412 120.300 0.084 0.000 2.404 190 Y HA 0.304 4.886 4.550 0.054 0.000 0.344 190 Y C 0.700 176.686 175.900 0.144 0.000 0.970 190 Y CA -1.714 56.439 58.100 0.088 0.000 1.180 190 Y CB 1.405 39.917 38.460 0.086 0.000 1.138 190 Y HN 0.006 nan 8.280 nan 0.000 0.510 191 D N 1.122 121.694 120.400 0.287 0.000 2.178 191 D HA -0.195 4.478 4.640 0.055 0.000 0.201 191 D C 1.407 177.929 176.300 0.369 0.000 0.980 191 D CA 1.432 55.599 54.000 0.278 0.000 0.842 191 D CB -0.085 40.817 40.800 0.169 0.000 0.948 191 D HN 0.613 nan 8.370 nan 0.000 0.472 192 N N 0.862 119.724 118.700 0.270 0.000 2.521 192 N HA -0.080 4.693 4.740 0.055 0.000 0.188 192 N C 1.265 176.886 175.510 0.185 0.000 1.146 192 N CA 0.312 53.480 53.050 0.197 0.000 0.893 192 N CB -0.636 37.912 38.487 0.102 0.000 0.975 192 N HN 0.426 nan 8.380 nan 0.000 0.451 193 I N -6.005 114.710 120.570 0.240 0.000 3.966 193 I HA 0.400 4.602 4.170 0.055 0.000 0.324 193 I C 0.924 177.184 176.117 0.239 0.000 1.517 193 I CA -0.781 60.637 61.300 0.197 0.000 1.117 193 I CB -0.225 37.864 38.000 0.148 0.000 1.190 193 I HN -0.213 nan 8.210 nan 0.000 0.466 194 F N 3.136 123.198 119.950 0.186 0.000 2.063 194 F HA -0.276 4.267 4.527 0.026 0.000 0.298 194 F C 2.514 178.398 175.800 0.139 0.000 1.109 194 F CA 2.593 60.712 58.000 0.197 0.000 1.212 194 F CB -0.111 39.088 39.000 0.331 0.000 0.973 194 F HN 0.214 nan 8.300 nan 0.000 0.480 195 A N -0.705 122.250 122.820 0.225 0.000 1.908 195 A HA -0.205 4.147 4.320 0.055 0.000 0.218 195 A C 2.343 179.914 177.584 -0.022 0.000 1.181 195 A CA 2.237 54.311 52.037 0.062 0.000 0.627 195 A CB -1.314 17.755 19.000 0.115 0.000 0.818 195 A HN 0.472 nan 8.150 nan 0.000 0.445 196 S N -0.631 115.083 115.700 0.024 0.000 2.383 196 S HA -0.008 4.494 4.470 0.055 0.000 0.227 196 S C 2.039 176.632 174.600 -0.013 0.000 1.026 196 S CA 0.958 59.166 58.200 0.014 0.000 0.981 196 S CB -0.525 62.700 63.200 0.042 0.000 0.818 196 S HN 0.774 nan 8.310 nan 0.000 0.472 197 G N 1.766 110.550 108.800 -0.028 0.000 2.402 197 G HA2 -0.098 3.895 3.960 0.055 0.000 0.216 197 G HA3 -0.098 3.895 3.960 0.055 0.000 0.216 197 G C 1.326 176.155 174.900 -0.119 0.000 1.162 197 G CA 0.437 45.509 45.100 -0.047 0.000 0.777 197 G HN 0.413 nan 8.290 nan 0.000 0.539 198 L N -0.377 120.700 121.223 -0.243 0.000 2.012 198 L HA -0.092 4.281 4.340 0.055 0.000 0.210 198 L C 2.724 179.527 176.870 -0.112 0.000 1.073 198 L CA 0.694 55.393 54.840 -0.235 0.000 0.748 198 L CB -0.484 41.371 42.059 -0.340 0.000 0.891 198 L HN 0.214 nan 8.230 nan 0.000 0.431 199 L N 0.188 121.364 121.223 -0.079 0.000 2.083 199 L HA -0.156 4.217 4.340 0.055 0.000 0.209 199 L C 2.559 179.417 176.870 -0.020 0.000 1.083 199 L CA 1.988 56.807 54.840 -0.036 0.000 0.752 199 L CB -0.677 41.371 42.059 -0.018 0.000 0.899 199 L HN 0.164 nan 8.230 nan 0.000 0.433 200 A N -1.750 121.060 122.820 -0.016 0.000 2.066 200 A HA 0.307 4.660 4.320 0.055 0.000 0.218 200 A C 1.866 179.449 177.584 -0.003 0.000 1.157 200 A CA 1.249 53.290 52.037 0.005 0.000 0.670 200 A CB -0.502 18.513 19.000 0.024 0.000 0.804 200 A HN 0.677 nan 8.150 nan 0.000 0.453 201 G N -3.006 105.779 108.800 -0.025 0.000 3.254 201 G HA2 0.322 4.315 3.960 0.055 0.000 0.219 201 G HA3 0.322 4.315 3.960 0.055 0.000 0.219 201 G C 0.374 175.248 174.900 -0.043 0.000 0.964 201 G CA 0.069 45.154 45.100 -0.026 0.000 0.823 201 G HN 1.204 nan 8.290 nan 0.000 0.579 202 A N 1.180 123.964 122.820 -0.060 0.000 2.483 202 A HA 0.496 4.849 4.320 0.055 0.000 0.238 202 A C 0.907 178.436 177.584 -0.091 0.000 1.070 202 A CA 1.074 53.065 52.037 -0.076 0.000 0.770 202 A CB 0.250 19.200 19.000 -0.084 0.000 1.008 202 A HN 0.672 nan 8.150 nan 0.000 0.497 203 D N 0.097 120.447 120.400 -0.084 0.000 2.538 203 D HA 0.449 5.122 4.640 0.055 0.000 0.231 203 D C 0.390 176.685 176.300 -0.009 0.000 1.229 203 D CA 0.542 54.506 54.000 -0.060 0.000 0.828 203 D CB -0.007 40.757 40.800 -0.061 0.000 1.035 203 D HN 0.934 nan 8.370 nan 0.000 0.495 204 G N -1.726 107.095 108.800 0.034 0.000 2.360 204 G HA2 0.550 4.543 3.960 0.055 0.000 0.276 204 G HA3 0.550 4.543 3.960 0.055 0.000 0.276 204 G C -1.006 174.128 174.900 0.390 0.000 1.256 204 G CA -0.315 44.925 45.100 0.232 0.000 0.890 204 G HN 0.641 nan 8.290 nan 0.000 0.486 205 G N -1.283 107.876 108.800 0.598 0.000 2.601 205 G HA2 0.635 4.627 3.960 0.055 0.000 0.291 205 G HA3 0.635 4.627 3.960 0.055 0.000 0.291 205 G C -1.863 173.218 174.900 0.301 0.000 1.456 205 G CA -0.579 44.861 45.100 0.566 0.000 0.804 205 G HN 0.843 nan 8.290 nan 0.000 0.499 206 I N 0.572 121.089 120.570 -0.089 0.000 2.478 206 I HA 0.687 4.889 4.170 0.055 0.000 0.287 206 I C 0.255 175.899 176.117 -0.788 0.000 1.042 206 I CA -0.586 60.389 61.300 -0.543 0.000 1.067 206 I CB 2.337 39.842 38.000 -0.824 0.000 1.233 206 I HN 0.827 nan 8.210 nan 0.000 0.431 207 G N 2.153 110.112 108.800 -1.400 0.000 2.720 207 G HA2 0.363 4.355 3.960 0.055 0.000 0.295 207 G HA3 0.363 4.355 3.960 0.055 0.000 0.295 207 G C 0.301 174.650 174.900 -0.918 0.000 1.437 207 G CA -0.048 44.304 45.100 -1.247 0.000 0.886 207 G HN 0.593 nan 8.290 nan 0.000 0.509 208 S N -0.580 114.867 115.700 -0.422 0.000 2.383 208 S HA -0.149 4.354 4.470 0.055 0.000 0.227 208 S C 2.261 176.803 174.600 -0.095 0.000 1.026 208 S CA 2.225 60.312 58.200 -0.190 0.000 0.981 208 S CB -0.624 62.588 63.200 0.019 0.000 0.818 208 S HN 1.272 nan 8.310 nan 0.000 0.472 209 T N -1.794 112.735 114.554 -0.041 0.000 3.113 209 T HA 0.056 4.438 4.350 0.055 0.000 0.263 209 T C 1.327 176.143 174.700 0.193 0.000 1.143 209 T CA 0.260 62.420 62.100 0.100 0.000 1.090 209 T CB -0.706 68.266 68.868 0.173 0.000 0.922 209 T HN 0.385 nan 8.240 nan 0.000 0.521 210 Y N 2.444 122.655 120.300 -0.148 0.000 2.421 210 Y HA 0.088 4.676 4.550 0.063 0.000 0.292 210 Y C 2.351 178.235 175.900 -0.026 0.000 1.136 210 Y CA -0.644 57.379 58.100 -0.128 0.000 1.255 210 Y CB -1.188 37.143 38.460 -0.216 0.000 0.991 210 Y HN 0.347 nan 8.280 nan 0.000 0.552 211 N N 0.825 119.616 118.700 0.152 0.000 2.192 211 N HA -0.168 4.605 4.740 0.055 0.000 0.188 211 N C 1.711 177.383 175.510 0.270 0.000 1.013 211 N CA 2.055 55.209 53.050 0.174 0.000 0.863 211 N CB -0.214 38.332 38.487 0.098 0.000 0.990 211 N HN 0.574 nan 8.380 nan 0.000 0.430 212 I N -2.644 118.038 120.570 0.187 0.000 4.181 212 I HA 0.237 4.439 4.170 0.055 0.000 0.331 212 I C 1.051 177.159 176.117 -0.015 0.000 1.312 212 I CA 0.151 61.580 61.300 0.216 0.000 1.146 212 I CB 0.270 38.361 38.000 0.151 0.000 1.074 212 I HN -0.093 nan 8.210 nan 0.000 0.402 213 M N -0.396 119.040 119.600 -0.273 0.000 4.494 213 M HA 0.525 5.038 4.480 0.055 0.000 0.546 213 M C 0.730 176.557 176.300 -0.788 0.000 2.065 213 M CA -0.124 54.548 55.300 -1.047 0.000 0.552 213 M CB 0.039 32.159 32.600 -0.801 0.000 1.463 213 M HN -0.050 nan 8.290 nan 0.000 0.596 214 G N 1.671 110.275 108.800 -0.326 0.000 2.450 214 G HA2 -0.228 3.765 3.960 0.055 0.000 0.220 214 G HA3 -0.228 3.765 3.960 0.055 0.000 0.220 214 G C 0.908 175.706 174.900 -0.170 0.000 1.130 214 G CA 1.424 46.436 45.100 -0.146 0.000 0.760 214 G HN 0.951 nan 8.290 nan 0.000 0.557 215 W N 0.997 122.259 121.300 -0.063 0.000 2.350 215 W HA 0.037 4.722 4.660 0.042 0.000 0.289 215 W C 2.324 178.770 176.519 -0.123 0.000 1.215 215 W CA 0.706 58.001 57.345 -0.084 0.000 1.236 215 W CB -0.369 29.047 29.460 -0.074 0.000 1.130 215 W HN 0.037 nan 8.180 nan 0.000 0.541 216 R N -0.379 119.718 120.500 -0.671 0.000 2.081 216 R HA -0.165 4.207 4.340 0.055 0.000 0.235 216 R C 2.137 178.118 176.300 -0.531 0.000 1.131 216 R CA 2.053 57.815 56.100 -0.563 0.000 0.960 216 R CB -1.005 28.810 30.300 -0.808 0.000 0.856 216 R HN 0.298 nan 8.270 nan 0.000 0.436 217 Y N 0.905 120.893 120.300 -0.520 0.000 2.242 217 Y HA -0.154 4.421 4.550 0.042 0.000 0.291 217 Y C 2.477 178.186 175.900 -0.318 0.000 1.137 217 Y CA 1.130 58.807 58.100 -0.706 0.000 1.181 217 Y CB -0.255 37.348 38.460 -1.429 0.000 0.989 217 Y HN 0.086 nan 8.280 nan 0.000 0.527 218 Q N -0.484 119.262 119.800 -0.090 0.000 2.124 218 Q HA -0.128 4.244 4.340 0.055 0.000 0.202 218 Q C 2.612 178.646 176.000 0.057 0.000 0.977 218 Q CA 1.250 57.070 55.803 0.029 0.000 0.850 218 Q CB -0.548 28.215 28.738 0.042 0.000 0.901 218 Q HN 0.606 nan 8.270 nan 0.000 0.429 219 G N 0.747 109.562 108.800 0.027 0.000 2.432 219 G HA2 -0.223 3.770 3.960 0.055 0.000 0.219 219 G HA3 -0.223 3.770 3.960 0.055 0.000 0.219 219 G C 1.367 176.295 174.900 0.048 0.000 1.135 219 G CA 0.560 45.683 45.100 0.039 0.000 0.767 219 G HN 0.236 nan 8.290 nan 0.000 0.550 220 I N 0.270 120.877 120.570 0.062 0.000 2.252 220 I HA -0.126 4.077 4.170 0.055 0.000 0.245 220 I C 2.730 178.952 176.117 0.174 0.000 1.102 220 I CA 0.355 61.740 61.300 0.142 0.000 1.385 220 I CB -0.160 38.004 38.000 0.274 0.000 1.064 220 I HN 0.015 nan 8.210 nan 0.000 0.414 221 V N 0.983 121.035 119.914 0.231 0.000 2.343 221 V HA -0.304 3.848 4.120 0.055 0.000 0.247 221 V C 2.515 178.664 176.094 0.092 0.000 1.051 221 V CA 1.942 64.341 62.300 0.165 0.000 1.036 221 V CB -0.636 31.302 31.823 0.191 0.000 0.654 221 V HN 0.346 nan 8.190 nan 0.000 0.451 222 K N 0.908 121.357 120.400 0.082 0.000 2.001 222 K HA -0.048 4.305 4.320 0.055 0.000 0.208 222 K C 2.146 178.773 176.600 0.044 0.000 1.048 222 K CA 1.695 58.015 56.287 0.055 0.000 0.932 222 K CB -0.839 31.691 32.500 0.050 0.000 0.715 222 K HN 0.347 nan 8.250 nan 0.000 0.437 223 A N 0.756 123.604 122.820 0.046 0.000 1.917 223 A HA -0.156 4.197 4.320 0.055 0.000 0.219 223 A C 2.247 179.850 177.584 0.031 0.000 1.182 223 A CA 1.793 53.851 52.037 0.035 0.000 0.633 223 A CB -0.797 18.224 19.000 0.034 0.000 0.819 223 A HN 0.339 nan 8.150 nan 0.000 0.448 224 L N -1.250 119.995 121.223 0.037 0.000 2.056 224 L HA -0.160 4.213 4.340 0.055 0.000 0.207 224 L C 2.625 179.507 176.870 0.019 0.000 1.078 224 L CA 1.640 56.494 54.840 0.024 0.000 0.749 224 L CB -0.382 41.687 42.059 0.018 0.000 0.901 224 L HN 0.361 nan 8.230 nan 0.000 0.433 225 K N 0.046 120.460 120.400 0.023 0.000 2.148 225 K HA -0.148 4.205 4.320 0.055 0.000 0.204 225 K C 1.805 178.415 176.600 0.017 0.000 1.050 225 K CA 1.050 57.348 56.287 0.019 0.000 0.942 225 K CB 0.071 32.585 32.500 0.023 0.000 0.724 225 K HN 0.329 nan 8.250 nan 0.000 0.446 226 E N -0.582 119.629 120.200 0.019 0.000 2.478 226 E HA -0.056 4.327 4.350 0.055 0.000 0.198 226 E C 0.759 177.367 176.600 0.013 0.000 1.046 226 E CA 0.445 56.855 56.400 0.016 0.000 0.870 226 E CB 0.134 29.845 29.700 0.017 0.000 0.818 226 E HN 0.496 nan 8.360 nan 0.000 0.527 227 G N 2.696 111.504 108.800 0.013 0.000 2.160 227 G HA2 -0.270 3.722 3.960 0.055 0.000 0.251 227 G HA3 -0.270 3.722 3.960 0.055 0.000 0.251 227 G C -0.125 174.781 174.900 0.011 0.000 1.008 227 G CA 0.430 45.536 45.100 0.011 0.000 0.724 227 G HN 0.295 nan 8.290 nan 0.000 0.514 228 D N 0.054 120.462 120.400 0.014 0.000 2.494 228 D HA 0.449 5.121 4.640 0.055 0.000 0.217 228 D C 1.611 177.920 176.300 0.015 0.000 1.153 228 D CA -0.667 53.341 54.000 0.014 0.000 0.954 228 D CB -0.172 40.637 40.800 0.015 0.000 1.034 228 D HN 0.239 nan 8.370 nan 0.000 0.518 229 I N 2.061 122.639 120.570 0.013 0.000 2.353 229 I HA -0.239 3.963 4.170 0.055 0.000 0.248 229 I C 2.193 178.318 176.117 0.014 0.000 1.119 229 I CA 0.668 61.976 61.300 0.014 0.000 1.417 229 I CB 0.100 38.106 38.000 0.011 0.000 1.078 229 I HN 0.337 nan 8.210 nan 0.000 0.421 230 Q N 0.274 120.081 119.800 0.012 0.000 2.096 230 Q HA -0.193 4.180 4.340 0.055 0.000 0.204 230 Q C 2.194 178.201 176.000 0.011 0.000 0.982 230 Q CA 2.342 58.151 55.803 0.010 0.000 0.850 230 Q CB -0.306 28.437 28.738 0.009 0.000 0.901 230 Q HN 0.397 nan 8.270 nan 0.000 0.422 231 T N -0.122 114.440 114.554 0.012 0.000 2.777 231 T HA -0.085 4.298 4.350 0.055 0.000 0.266 231 T C 1.708 176.416 174.700 0.013 0.000 1.040 231 T CA 1.051 63.158 62.100 0.012 0.000 1.141 231 T CB -0.445 68.432 68.868 0.015 0.000 0.868 231 T HN 0.427 nan 8.240 nan 0.000 0.444 232 A N 1.541 124.373 122.820 0.020 0.000 1.908 232 A HA -0.205 4.148 4.320 0.055 0.000 0.218 232 A C 2.287 179.887 177.584 0.025 0.000 1.181 232 A CA 1.637 53.692 52.037 0.030 0.000 0.627 232 A CB -0.662 18.361 19.000 0.038 0.000 0.818 232 A HN 0.541 nan 8.150 nan 0.000 0.445 233 Q N -0.901 118.911 119.800 0.020 0.000 2.079 233 Q HA -0.152 4.221 4.340 0.055 0.000 0.200 233 Q C 2.234 178.237 176.000 0.006 0.000 0.974 233 Q CA 1.332 57.145 55.803 0.017 0.000 0.840 233 Q CB -0.185 28.561 28.738 0.015 0.000 0.898 233 Q HN 0.512 nan 8.270 nan 0.000 0.430 234 K N 1.155 121.556 120.400 0.002 0.000 2.057 234 K HA -0.141 4.212 4.320 0.055 0.000 0.207 234 K C 1.981 178.569 176.600 -0.021 0.000 1.049 234 K CA 1.089 57.373 56.287 -0.005 0.000 0.931 234 K CB -0.209 32.291 32.500 -0.000 0.000 0.714 234 K HN 0.219 nan 8.250 nan 0.000 0.440 235 L N 0.574 121.778 121.223 -0.033 0.000 2.027 235 L HA -0.198 4.175 4.340 0.055 0.000 0.206 235 L C 2.787 179.588 176.870 -0.115 0.000 1.074 235 L CA 1.268 56.057 54.840 -0.084 0.000 0.745 235 L CB -0.432 41.569 42.059 -0.096 0.000 0.898 235 L HN 0.201 nan 8.230 nan 0.000 0.433 236 Q N -0.126 119.641 119.800 -0.055 0.000 2.084 236 Q HA -0.181 4.191 4.340 0.055 0.000 0.202 236 Q C 2.062 178.050 176.000 -0.020 0.000 0.978 236 Q CA 2.401 58.190 55.803 -0.024 0.000 0.844 236 Q CB -0.362 28.408 28.738 0.053 0.000 0.898 236 Q HN 0.350 nan 8.270 nan 0.000 0.426 237 T N 0.987 115.533 114.554 -0.014 0.000 2.720 237 T HA -0.140 4.243 4.350 0.055 0.000 0.268 237 T C 1.381 176.068 174.700 -0.022 0.000 1.037 237 T CA 1.441 63.536 62.100 -0.008 0.000 1.144 237 T CB -0.206 68.660 68.868 -0.003 0.000 0.864 237 T HN 0.318 nan 8.240 nan 0.000 0.444 238 E N 0.604 120.778 120.200 -0.042 0.000 2.077 238 E HA -0.075 4.308 4.350 0.055 0.000 0.193 238 E C 2.586 179.142 176.600 -0.074 0.000 0.989 238 E CA 0.671 57.040 56.400 -0.050 0.000 0.800 238 E CB -0.752 28.914 29.700 -0.057 0.000 0.746 238 E HN 0.512 nan 8.360 nan 0.000 0.452 239 C N 1.098 120.322 119.300 -0.126 0.000 2.429 239 C HA -0.097 4.395 4.460 0.055 0.000 0.277 239 C C 2.394 177.378 174.990 -0.011 0.000 1.262 239 C CA 0.649 59.594 59.018 -0.122 0.000 1.733 239 C CB -1.342 26.261 27.740 -0.229 0.000 2.010 239 C HN 0.508 nan 8.230 nan 0.000 0.483 240 N N 0.345 119.047 118.700 0.004 0.000 2.244 240 N HA -0.114 4.659 4.740 0.055 0.000 0.183 240 N C 1.738 177.255 175.510 0.012 0.000 1.016 240 N CA 0.803 53.867 53.050 0.025 0.000 0.866 240 N CB -0.124 38.379 38.487 0.028 0.000 0.980 240 N HN 0.597 nan 8.380 nan 0.000 0.430 241 K N 0.757 121.159 120.400 0.002 0.000 2.063 241 K HA -0.102 4.250 4.320 0.055 0.000 0.208 241 K C 2.023 178.626 176.600 0.005 0.000 1.048 241 K CA 0.991 57.280 56.287 0.003 0.000 0.928 241 K CB -0.080 32.421 32.500 0.002 0.000 0.713 241 K HN 0.018 nan 8.250 nan 0.000 0.442 242 V N 1.576 121.492 119.914 0.004 0.000 2.307 242 V HA -0.216 3.937 4.120 0.055 0.000 0.245 242 V C 2.157 178.260 176.094 0.014 0.000 1.045 242 V CA 1.530 63.836 62.300 0.010 0.000 1.024 242 V CB -0.344 31.483 31.823 0.008 0.000 0.651 242 V HN 0.264 nan 8.190 nan 0.000 0.449 243 I N 0.220 120.806 120.570 0.026 0.000 2.286 243 I HA -0.242 3.960 4.170 0.055 0.000 0.248 243 I C 2.260 178.378 176.117 0.001 0.000 1.115 243 I CA 1.483 62.801 61.300 0.030 0.000 1.392 243 I CB -0.482 37.554 38.000 0.060 0.000 1.065 243 I HN 0.320 nan 8.210 nan 0.000 0.418 244 D N 0.699 121.097 120.400 -0.003 0.000 2.106 244 D HA -0.210 4.463 4.640 0.055 0.000 0.191 244 D C 1.971 178.247 176.300 -0.040 0.000 0.997 244 D CA 1.229 55.220 54.000 -0.016 0.000 0.834 244 D CB -0.388 40.407 40.800 -0.007 0.000 0.956 244 D HN 0.154 nan 8.370 nan 0.000 0.448 245 L N 0.583 121.784 121.223 -0.038 0.000 2.017 245 L HA -0.112 4.261 4.340 0.055 0.000 0.208 245 L C 2.157 178.954 176.870 -0.121 0.000 1.073 245 L CA 1.478 56.274 54.840 -0.074 0.000 0.745 245 L CB -0.692 41.346 42.059 -0.035 0.000 0.894 245 L HN 0.060 nan 8.230 nan 0.000 0.432 246 L N -1.028 120.154 121.223 -0.070 0.000 2.083 246 L HA -0.245 4.128 4.340 0.055 0.000 0.209 246 L C 2.529 179.336 176.870 -0.104 0.000 1.083 246 L CA 1.409 56.205 54.840 -0.073 0.000 0.752 246 L CB -0.520 41.527 42.059 -0.019 0.000 0.899 246 L HN 0.302 nan 8.230 nan 0.000 0.433 247 I N -0.329 120.190 120.570 -0.086 0.000 2.315 247 I HA -0.275 3.928 4.170 0.055 0.000 0.248 247 I C 2.531 178.577 176.117 -0.118 0.000 1.117 247 I CA 1.254 62.502 61.300 -0.086 0.000 1.404 247 I CB -0.207 37.759 38.000 -0.056 0.000 1.071 247 I HN 0.189 nan 8.210 nan 0.000 0.419 248 K N 0.326 120.627 120.400 -0.164 0.000 2.057 248 K HA -0.178 4.175 4.320 0.055 0.000 0.207 248 K C 2.097 178.445 176.600 -0.420 0.000 1.049 248 K CA 2.129 58.267 56.287 -0.249 0.000 0.931 248 K CB -0.238 32.077 32.500 -0.309 0.000 0.714 248 K HN 0.467 nan 8.250 nan 0.000 0.440 249 T N -2.613 111.649 114.554 -0.487 0.000 3.043 249 T HA 0.164 4.546 4.350 0.055 0.000 0.263 249 T C 0.768 175.376 174.700 -0.154 0.000 1.094 249 T CA 0.267 62.099 62.100 -0.446 0.000 1.127 249 T CB 0.162 68.828 68.868 -0.336 0.000 0.905 249 T HN 0.294 nan 8.240 nan 0.000 0.490 250 G N 0.100 108.820 108.800 -0.134 0.000 3.209 250 G HA2 -0.049 3.944 3.960 0.055 0.000 0.686 250 G HA3 -0.049 3.944 3.960 0.055 0.000 0.686 250 G C 0.194 175.012 174.900 -0.137 0.000 1.065 250 G CA -0.505 44.531 45.100 -0.106 0.000 0.812 250 G HN 0.261 nan 8.290 nan 0.000 0.573 251 V N 3.313 123.104 119.914 -0.206 0.000 2.283 251 V HA -0.039 4.114 4.120 0.055 0.000 0.243 251 V C 2.657 178.746 176.094 -0.008 0.000 1.039 251 V CA 2.551 64.770 62.300 -0.134 0.000 1.016 251 V CB -0.790 30.939 31.823 -0.156 0.000 0.650 251 V HN 0.692 nan 8.190 nan 0.000 0.449 252 F N 1.637 121.508 119.950 -0.132 0.000 2.102 252 F HA -0.113 4.447 4.527 0.054 0.000 0.298 252 F C 2.651 178.355 175.800 -0.159 0.000 1.105 252 F CA 1.636 59.531 58.000 -0.175 0.000 1.239 252 F CB -1.311 37.508 39.000 -0.300 0.000 0.991 252 F HN 0.217 nan 8.300 nan 0.000 0.474 253 R N 0.380 120.872 120.500 -0.013 0.000 2.115 253 R HA 0.026 4.399 4.340 0.055 0.000 0.230 253 R C 2.372 178.672 176.300 0.000 0.000 1.111 253 R CA 1.332 57.418 56.100 -0.023 0.000 0.976 253 R CB -1.464 28.813 30.300 -0.038 0.000 0.870 253 R HN 0.283 nan 8.270 nan 0.000 0.445 254 G N 2.207 111.006 108.800 -0.002 0.000 2.421 254 G HA2 -0.194 3.799 3.960 0.055 0.000 0.216 254 G HA3 -0.194 3.799 3.960 0.055 0.000 0.216 254 G C 1.563 176.487 174.900 0.039 0.000 1.171 254 G CA 0.722 45.830 45.100 0.013 0.000 0.775 254 G HN 0.172 nan 8.290 nan 0.000 0.543 255 L N 0.013 121.264 121.223 0.046 0.000 2.042 255 L HA -0.094 4.279 4.340 0.055 0.000 0.210 255 L C 2.978 179.864 176.870 0.026 0.000 1.076 255 L CA 1.453 56.323 54.840 0.051 0.000 0.749 255 L CB -0.303 41.795 42.059 0.065 0.000 0.893 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 K N -0.789 119.615 120.400 0.007 0.000 2.097 256 K HA -0.124 4.229 4.320 0.055 0.000 0.206 256 K C 2.068 178.651 176.600 -0.028 0.000 1.049 256 K CA 1.702 57.974 56.287 -0.026 0.000 0.933 256 K CB -0.214 32.263 32.500 -0.038 0.000 0.717 256 K HN 0.298 nan 8.250 nan 0.000 0.442 257 T N 0.868 115.415 114.554 -0.011 0.000 2.812 257 T HA -0.086 4.297 4.350 0.055 0.000 0.264 257 T C 2.006 176.736 174.700 0.050 0.000 1.042 257 T CA 0.975 63.061 62.100 -0.023 0.000 1.140 257 T CB -0.126 68.766 68.868 0.041 0.000 0.870 257 T HN -0.067 nan 8.240 nan 0.000 0.445 258 V N 1.724 121.714 119.914 0.126 0.000 2.287 258 V HA -0.157 3.996 4.120 0.055 0.000 0.248 258 V C 2.495 178.640 176.094 0.084 0.000 1.053 258 V CA 1.570 63.975 62.300 0.175 0.000 1.027 258 V CB -0.710 31.192 31.823 0.133 0.000 0.646 258 V HN 0.433 nan 8.190 nan 0.000 0.447 259 L N -0.684 120.537 121.223 -0.004 0.000 2.079 259 L HA -0.236 4.137 4.340 0.055 0.000 0.210 259 L C 2.580 179.378 176.870 -0.119 0.000 1.081 259 L CA 1.977 56.745 54.840 -0.119 0.000 0.752 259 L CB -0.873 41.104 42.059 -0.137 0.000 0.896 259 L HN 0.510 nan 8.230 nan 0.000 0.433 260 H N -0.465 118.483 119.070 -0.203 0.000 2.319 260 H HA -0.235 4.354 4.556 0.054 0.000 0.299 260 H C 2.165 177.346 175.328 -0.246 0.000 1.092 260 H CA 2.217 58.099 56.048 -0.276 0.000 1.302 260 H CB 0.002 29.516 29.762 -0.414 0.000 1.373 260 H HN 0.270 nan 8.280 nan 0.000 0.497 261 Y N 0.216 120.458 120.300 -0.097 0.000 2.421 261 Y HA -0.068 4.514 4.550 0.054 0.000 0.292 261 Y C 2.518 178.351 175.900 -0.112 0.000 1.136 261 Y CA 0.622 58.644 58.100 -0.130 0.000 1.255 261 Y CB -0.214 38.235 38.460 -0.018 0.000 0.991 261 Y HN 0.218 nan 8.280 nan 0.000 0.552 262 M N -0.368 119.236 119.600 0.008 0.000 2.628 262 M HA -0.021 4.492 4.480 0.055 0.000 0.232 262 M C -0.294 175.933 176.300 -0.122 0.000 1.128 262 M CA 0.706 55.975 55.300 -0.052 0.000 1.040 262 M CB 0.098 32.615 32.600 -0.138 0.000 1.608 262 M HN 0.069 nan 8.290 nan 0.000 0.507 263 D N -0.901 119.411 120.400 -0.148 0.000 2.907 263 D HA -0.139 4.534 4.640 0.055 0.000 0.226 263 D C 0.643 176.857 176.300 -0.143 0.000 1.141 263 D CA 0.363 54.278 54.000 -0.142 0.000 0.779 263 D CB -1.486 39.268 40.800 -0.077 0.000 1.095 263 D HN 0.232 nan 8.370 nan 0.000 0.430 264 V N -1.128 118.665 119.914 -0.202 0.000 2.806 264 V HA 0.063 4.216 4.120 0.055 0.000 0.239 264 V C 1.152 177.171 176.094 -0.125 0.000 1.113 264 V CA 0.530 62.705 62.300 -0.208 0.000 1.137 264 V CB 0.781 32.348 31.823 -0.427 0.000 0.865 264 V HN 0.078 nan 8.190 nan 0.000 0.482 265 V N 0.778 120.632 119.914 -0.101 0.000 2.370 265 V HA 0.296 4.449 4.120 0.055 0.000 0.283 265 V C 1.149 177.273 176.094 0.051 0.000 1.023 265 V CA 0.188 62.460 62.300 -0.046 0.000 0.857 265 V CB 1.383 33.169 31.823 -0.061 0.000 0.985 265 V HN 0.334 nan 8.190 nan 0.000 0.443 266 S N 3.560 119.283 115.700 0.037 0.000 2.368 266 S HA -0.008 4.495 4.470 0.055 0.000 0.224 266 S C 0.549 175.196 174.600 0.078 0.000 1.029 266 S CA 0.907 59.161 58.200 0.090 0.000 0.988 266 S CB 0.159 63.378 63.200 0.031 0.000 0.838 266 S HN 0.549 nan 8.310 nan 0.000 0.462 267 V N 3.236 123.129 119.914 -0.035 0.000 2.447 267 V HA 0.309 4.462 4.120 0.055 0.000 0.292 267 V C -2.408 173.607 176.094 -0.132 0.000 1.021 267 V CA -1.562 60.660 62.300 -0.130 0.000 0.850 267 V CB 1.894 33.689 31.823 -0.048 0.000 1.005 267 V HN 0.113 nan 8.190 nan 0.000 0.426 268 P HA 0.221 nan 4.420 nan 0.000 0.243 268 P C -0.165 177.099 177.300 -0.060 0.000 1.668 268 P CA -0.036 62.976 63.100 -0.147 0.000 0.898 268 P CB 0.222 31.788 31.700 -0.223 0.000 1.637 269 L N 0.019 121.241 121.223 -0.003 0.000 2.350 269 L HA 0.289 4.662 4.340 0.055 0.000 0.275 269 L C 0.792 177.757 176.870 0.158 0.000 1.099 269 L CA -0.602 54.274 54.840 0.059 0.000 0.808 269 L CB 0.899 42.996 42.059 0.064 0.000 1.149 269 L HN 0.063 nan 8.230 nan 0.000 0.442 270 C N 1.913 121.283 119.300 0.116 0.000 2.335 270 C HA 0.416 4.909 4.460 0.055 0.000 0.363 270 C C 0.767 175.832 174.990 0.124 0.000 1.198 270 C CA -0.827 58.283 59.018 0.153 0.000 2.279 270 C CB 1.196 28.863 27.740 -0.122 0.000 2.334 270 C HN 0.737 nan 8.230 nan 0.000 0.559 271 R N 1.286 121.808 120.500 0.036 0.000 2.539 271 R HA 0.167 4.540 4.340 0.055 0.000 0.275 271 R C -0.055 176.306 176.300 0.101 0.000 1.077 271 R CA -0.361 55.657 56.100 -0.137 0.000 1.097 271 R CB 0.484 30.533 30.300 -0.417 0.000 1.018 271 R HN 0.544 nan 8.270 nan 0.000 0.483 272 K N 3.288 123.695 120.400 0.011 0.000 2.489 272 K HA -0.008 4.344 4.320 0.055 0.000 0.278 272 K C -1.513 175.081 176.600 -0.010 0.000 1.000 272 K CA -0.849 55.450 56.287 0.020 0.000 1.012 272 K CB 0.341 32.833 32.500 -0.012 0.000 0.903 272 K HN 0.481 nan 8.250 nan 0.000 0.485 273 P HA 0.054 nan 4.420 nan 0.000 0.249 273 P C -0.153 177.110 177.300 -0.062 0.000 1.229 273 P CA -0.089 62.964 63.100 -0.077 0.000 0.788 273 P CB 0.179 31.806 31.700 -0.121 0.000 1.072 274 F N 1.454 121.417 119.950 0.022 0.000 2.607 274 F HA 0.296 4.856 4.527 0.055 0.000 0.374 274 F C 1.840 177.653 175.800 0.021 0.000 1.104 274 F CA 0.655 58.675 58.000 0.032 0.000 1.296 274 F CB 0.048 39.087 39.000 0.067 0.000 1.085 274 F HN -0.074 nan 8.300 nan 0.000 0.584 275 G N 3.126 112.065 108.800 0.231 0.000 2.531 275 G HA2 0.622 4.614 3.960 0.055 0.000 0.313 275 G HA3 0.622 4.614 3.960 0.055 0.000 0.313 275 G C -2.667 172.309 174.900 0.126 0.000 1.238 275 G CA -1.361 43.820 45.100 0.136 0.000 0.994 275 G HN 0.416 nan 8.290 nan 0.000 0.493 276 P HA 0.269 nan 4.420 nan 0.000 0.276 276 P C -0.032 177.316 177.300 0.080 0.000 1.252 276 P CA -0.446 62.693 63.100 0.065 0.000 0.802 276 P CB 1.077 32.803 31.700 0.044 0.000 1.035 277 V N 1.762 121.722 119.914 0.077 0.000 2.673 277 V HA -0.045 4.108 4.120 0.055 0.000 0.303 277 V C 1.111 177.292 176.094 0.145 0.000 1.046 277 V CA 0.323 62.696 62.300 0.122 0.000 1.126 277 V CB -0.252 31.643 31.823 0.121 0.000 0.934 277 V HN 0.623 nan 8.190 nan 0.000 0.487 278 D N 3.740 124.271 120.400 0.217 0.000 2.450 278 D HA -0.011 4.662 4.640 0.055 0.000 0.247 278 D C 1.176 177.523 176.300 0.079 0.000 1.162 278 D CA 0.235 54.311 54.000 0.126 0.000 0.879 278 D CB 0.935 41.787 40.800 0.088 0.000 1.163 278 D HN 0.669 nan 8.370 nan 0.000 0.472 279 E N 2.659 122.873 120.200 0.023 0.000 2.265 279 E HA -0.206 4.177 4.350 0.055 0.000 0.196 279 E C 1.782 178.374 176.600 -0.014 0.000 0.996 279 E CA 0.644 57.062 56.400 0.030 0.000 0.832 279 E CB 0.126 29.839 29.700 0.023 0.000 0.756 279 E HN 0.585 nan 8.360 nan 0.000 0.491 280 K N 0.183 120.503 120.400 -0.134 0.000 2.360 280 K HA -0.156 4.196 4.320 0.055 0.000 0.201 280 K C 0.982 177.473 176.600 -0.181 0.000 1.046 280 K CA 1.148 57.314 56.287 -0.202 0.000 0.945 280 K CB -0.130 32.175 32.500 -0.326 0.000 0.750 280 K HN 0.155 nan 8.250 nan 0.000 0.464 281 Y N 1.419 121.744 120.300 0.040 0.000 2.511 281 Y HA 0.171 4.754 4.550 0.056 0.000 0.279 281 Y C 1.862 177.798 175.900 0.061 0.000 1.157 281 Y CA -0.188 57.939 58.100 0.045 0.000 1.300 281 Y CB -0.092 38.396 38.460 0.047 0.000 1.052 281 Y HN -0.069 nan 8.280 nan 0.000 0.529 282 L N 0.233 121.570 121.223 0.190 0.000 2.046 282 L HA -0.157 4.215 4.340 0.055 0.000 0.208 282 L C -0.343 176.570 176.870 0.073 0.000 1.077 282 L CA 1.236 56.189 54.840 0.187 0.000 0.747 282 L CB -1.662 40.514 42.059 0.196 0.000 0.896 282 L HN 0.158 nan 8.230 nan 0.000 0.432 283 P HA -0.189 nan 4.420 nan 0.000 0.215 283 P C 1.337 178.632 177.300 -0.007 0.000 1.157 283 P CA 1.365 64.455 63.100 -0.016 0.000 0.868 283 P CB 0.057 31.758 31.700 0.001 0.000 0.788 284 E N -0.722 119.510 120.200 0.054 0.000 2.085 284 E HA -0.156 4.227 4.350 0.055 0.000 0.194 284 E C 1.995 178.628 176.600 0.054 0.000 0.994 284 E CA 0.965 57.403 56.400 0.063 0.000 0.801 284 E CB -0.589 29.180 29.700 0.115 0.000 0.743 284 E HN 0.216 nan 8.360 nan 0.000 0.453 285 L N 0.652 121.927 121.223 0.088 0.000 2.109 285 L HA -0.146 4.227 4.340 0.055 0.000 0.207 285 L C 2.561 179.466 176.870 0.058 0.000 1.086 285 L CA 0.968 55.883 54.840 0.125 0.000 0.760 285 L CB -0.259 41.940 42.059 0.233 0.000 0.910 285 L HN 0.033 nan 8.230 nan 0.000 0.437 286 K N 0.555 120.842 120.400 -0.189 0.000 2.026 286 K HA -0.176 4.177 4.320 0.055 0.000 0.208 286 K C 2.188 178.677 176.600 -0.187 0.000 1.048 286 K CA 1.350 57.335 56.287 -0.504 0.000 0.929 286 K CB -0.113 31.929 32.500 -0.763 0.000 0.713 286 K HN 0.236 nan 8.250 nan 0.000 0.439 287 A N 1.352 124.110 122.820 -0.103 0.000 1.908 287 A HA -0.174 4.179 4.320 0.055 0.000 0.218 287 A C 2.043 179.630 177.584 0.004 0.000 1.181 287 A CA 1.459 53.472 52.037 -0.040 0.000 0.627 287 A CB -0.671 18.317 19.000 -0.020 0.000 0.818 287 A HN 0.407 nan 8.150 nan 0.000 0.445 288 L N -0.149 121.089 121.223 0.025 0.000 2.012 288 L HA -0.099 4.274 4.340 0.055 0.000 0.210 288 L C 2.686 179.608 176.870 0.087 0.000 1.073 288 L CA 2.264 57.139 54.840 0.059 0.000 0.748 288 L CB -1.018 41.082 42.059 0.068 0.000 0.891 288 L HN 0.362 nan 8.230 nan 0.000 0.431 289 A N -1.007 121.869 122.820 0.093 0.000 1.873 289 A HA -0.310 4.043 4.320 0.055 0.000 0.218 289 A C 2.188 179.832 177.584 0.101 0.000 1.193 289 A CA 2.139 54.251 52.037 0.125 0.000 0.629 289 A CB -0.709 18.390 19.000 0.165 0.000 0.826 289 A HN 0.673 nan 8.150 nan 0.000 0.447 290 Q N -1.132 118.698 119.800 0.049 0.000 2.020 290 Q HA -0.250 4.123 4.340 0.055 0.000 0.202 290 Q C 2.452 178.485 176.000 0.055 0.000 0.982 290 Q CA 1.648 57.473 55.803 0.038 0.000 0.838 290 Q CB -0.275 28.464 28.738 0.001 0.000 0.899 290 Q HN 0.806 nan 8.270 nan 0.000 0.423 291 Q N 0.759 120.593 119.800 0.058 0.000 2.045 291 Q HA -0.224 4.149 4.340 0.055 0.000 0.206 291 Q C 2.111 178.180 176.000 0.115 0.000 0.991 291 Q CA 1.474 57.320 55.803 0.071 0.000 0.851 291 Q CB -0.165 28.613 28.738 0.066 0.000 0.911 291 Q HN 0.423 nan 8.270 nan 0.000 0.418 292 L N -0.202 121.120 121.223 0.165 0.000 2.093 292 L HA -0.190 4.182 4.340 0.055 0.000 0.208 292 L C 2.676 179.688 176.870 0.237 0.000 1.085 292 L CA 0.861 55.874 54.840 0.289 0.000 0.755 292 L CB -0.281 41.990 42.059 0.353 0.000 0.904 292 L HN 0.346 nan 8.230 nan 0.000 0.435 293 M N -1.056 118.641 119.600 0.162 0.000 2.132 293 M HA -0.227 4.285 4.480 0.055 0.000 0.263 293 M C 2.288 178.600 176.300 0.020 0.000 1.065 293 M CA 1.736 57.095 55.300 0.097 0.000 1.122 293 M CB -0.299 32.358 32.600 0.095 0.000 1.365 293 M HN 0.272 nan 8.290 nan 0.000 0.411 294 Q N -0.305 119.512 119.800 0.029 0.000 2.167 294 Q HA -0.197 4.175 4.340 0.055 0.000 0.202 294 Q C 1.869 177.856 176.000 -0.023 0.000 0.970 294 Q CA 1.209 57.012 55.803 0.000 0.000 0.855 294 Q CB -0.112 28.633 28.738 0.012 0.000 0.911 294 Q HN 0.555 nan 8.270 nan 0.000 0.438 295 E N 0.624 120.825 120.200 0.001 0.000 2.107 295 E HA -0.136 4.247 4.350 0.055 0.000 0.191 295 E C 0.962 177.451 176.600 -0.185 0.000 0.982 295 E CA 0.198 56.590 56.400 -0.014 0.000 0.809 295 E CB 0.332 30.111 29.700 0.133 0.000 0.756 295 E HN -0.047 nan 8.360 nan 0.000 0.459 296 R N 0.000 120.297 120.500 -0.339 0.000 2.786 296 R HA 0.000 4.373 4.340 0.055 0.000 0.208 296 R CA 0.000 55.711 56.100 -0.648 0.000 0.921 296 R CB 0.000 29.768 30.300 -0.887 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535