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 2r26_1_A DATA FIRST_RESID 3 DATA SEQUENCE TEEISKGLED VNIKWTRLTT IDGNKGILRY GGYSVEDIIA SGAQDEEIQY DATA SEQUENCE LFLYGNLPTE QELRKYKETV QKGYKIPDFV INAIRQLPRE SDAVAMQMAA DATA SEQUENCE VAAMAASETK FKWNKDTDRD VAAEMIGRMS AITVNVYRHI MNMPAELPKP DATA SEQUENCE SDSYAESFLN AAFGRKATKE EIDAMNTALI LYTDHEVPAS TTAGLVAVST DATA SEQUENCE LSDMYSGITA ALAALKGPLH GGAAEAAIAQ FDEIKDPAMV EKWFNDNIIN DATA SEQUENCE GKKRLMGFGH RVYKTYDPRA KIFKGIAEKL SSKKPEVHKV YEIATKLEDF DATA SEQUENCE GIKAFGSKGI YPNTDYFSGI VYMSIGFPLR NNIYTALFAL SRVTGWQAHF DATA SEQUENCE IEYVEEQQRL IRPRAVYVGP AERKYVPIAE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.710 174.700 0.016 0.000 1.109 3 T CA 0.000 62.108 62.100 0.014 0.000 1.349 3 T CB 0.000 68.876 68.868 0.013 0.000 0.612 4 E N -0.636 119.573 120.200 0.016 0.000 2.594 4 E HA 0.261 4.612 4.350 0.001 0.000 0.173 4 E C -0.293 176.315 176.600 0.014 0.000 0.905 4 E CA -0.424 55.987 56.400 0.018 0.000 1.344 4 E CB 0.154 29.865 29.700 0.018 0.000 1.156 4 E HN 0.336 nan 8.360 nan 0.000 0.578 5 E N 1.170 121.377 120.200 0.012 0.000 2.191 5 E HA 0.490 4.840 4.350 0.001 0.000 0.278 5 E C -0.744 175.862 176.600 0.009 0.000 0.972 5 E CA -0.650 55.756 56.400 0.010 0.000 0.804 5 E CB 0.936 30.642 29.700 0.010 0.000 1.110 5 E HN 0.266 nan 8.360 nan 0.000 0.394 6 I N 2.969 123.543 120.570 0.006 0.000 2.352 6 I HA 0.135 4.305 4.170 0.001 0.000 0.290 6 I C -0.063 176.056 176.117 0.004 0.000 1.036 6 I CA -0.290 61.012 61.300 0.004 0.000 1.336 6 I CB 1.251 39.251 38.000 0.001 0.000 1.407 6 I HN 0.349 nan 8.210 nan 0.000 0.497 7 S N 6.403 122.105 115.700 0.003 0.000 3.072 7 S HA 0.148 4.618 4.470 0.001 0.000 0.306 7 S C 0.112 174.711 174.600 -0.002 0.000 1.207 7 S CA -0.633 57.568 58.200 0.002 0.000 1.008 7 S CB -0.525 62.676 63.200 0.003 0.000 1.390 7 S HN 0.435 nan 8.310 nan 0.000 0.523 8 K N 1.739 122.138 120.400 -0.001 0.000 2.419 8 K HA 0.247 4.568 4.320 0.001 0.000 0.282 8 K C 1.323 177.918 176.600 -0.008 0.000 1.056 8 K CA 0.511 56.795 56.287 -0.005 0.000 1.035 8 K CB 0.030 32.529 32.500 -0.002 0.000 0.921 8 K HN 0.757 nan 8.250 nan 0.000 0.472 9 G N 3.155 111.946 108.800 -0.014 0.000 2.168 9 G HA2 -0.324 3.636 3.960 0.001 0.000 0.263 9 G HA3 -0.324 3.636 3.960 0.001 0.000 0.263 9 G C 0.447 175.333 174.900 -0.023 0.000 0.977 9 G CA 0.155 45.242 45.100 -0.022 0.000 0.659 9 G HN 0.741 nan 8.290 nan 0.000 0.533 10 L N -1.226 119.987 121.223 -0.016 0.000 3.843 10 L HA -0.185 4.156 4.340 0.001 0.000 0.411 10 L C 0.817 177.683 176.870 -0.007 0.000 1.205 10 L CA 1.058 55.891 54.840 -0.013 0.000 0.945 10 L CB -1.398 40.649 42.059 -0.020 0.000 1.929 10 L HN 0.716 nan 8.230 nan 0.000 0.934 11 E N 1.335 121.533 120.200 -0.003 0.000 2.417 11 E HA -0.026 4.324 4.350 0.001 0.000 0.261 11 E C 0.834 177.440 176.600 0.010 0.000 1.000 11 E CA 0.347 56.749 56.400 0.003 0.000 0.919 11 E CB 0.369 30.073 29.700 0.008 0.000 0.955 11 E HN 0.262 nan 8.360 nan 0.000 0.455 12 D N 1.527 121.935 120.400 0.013 0.000 3.046 12 D HA -0.176 4.465 4.640 0.001 0.000 0.210 12 D C -0.484 175.828 176.300 0.020 0.000 1.124 12 D CA 0.740 54.751 54.000 0.019 0.000 0.986 12 D CB -1.162 39.651 40.800 0.021 0.000 1.118 12 D HN 0.195 nan 8.370 nan 0.000 0.416 13 V N 1.337 121.260 119.914 0.015 0.000 2.488 13 V HA 0.111 4.231 4.120 0.001 0.000 0.277 13 V C 0.736 176.844 176.094 0.024 0.000 1.046 13 V CA -0.148 62.163 62.300 0.018 0.000 0.986 13 V CB 1.032 32.861 31.823 0.011 0.000 0.989 13 V HN 0.066 nan 8.190 nan 0.000 0.475 14 N N 4.179 122.900 118.700 0.036 0.000 2.414 14 N HA 0.349 5.090 4.740 0.001 0.000 0.256 14 N C 0.737 176.280 175.510 0.054 0.000 1.029 14 N CA -0.392 52.688 53.050 0.050 0.000 0.948 14 N CB 1.578 40.106 38.487 0.068 0.000 1.102 14 N HN 0.730 nan 8.380 nan 0.000 0.496 15 I N 2.114 122.713 120.570 0.047 0.000 3.228 15 I HA 0.035 4.206 4.170 0.001 0.000 0.279 15 I C 0.130 176.306 176.117 0.098 0.000 1.221 15 I CA 0.699 62.027 61.300 0.048 0.000 1.458 15 I CB 0.067 38.066 38.000 -0.002 0.000 1.105 15 I HN 0.582 nan 8.210 nan 0.000 0.445 16 K N -0.449 120.006 120.400 0.092 0.000 2.617 16 K HA 0.193 4.513 4.320 0.001 0.000 0.293 16 K C -1.567 175.096 176.600 0.104 0.000 1.034 16 K CA -0.948 55.377 56.287 0.063 0.000 0.884 16 K CB 0.515 33.065 32.500 0.083 0.000 1.541 16 K HN 0.108 nan 8.250 nan 0.000 0.409 17 W N 0.597 121.956 121.300 0.097 0.000 2.516 17 W HA 0.689 5.349 4.660 0.001 0.000 0.343 17 W C -1.141 175.440 176.519 0.103 0.000 1.094 17 W CA -0.789 56.601 57.345 0.075 0.000 1.250 17 W CB 1.498 30.980 29.460 0.036 0.000 1.308 17 W HN 0.588 nan 8.180 nan 0.000 0.588 18 T N 1.473 116.321 114.554 0.491 0.000 2.903 18 T HA 0.382 4.732 4.350 0.001 0.000 0.299 18 T C 0.328 175.247 174.700 0.365 0.000 1.093 18 T CA -0.618 61.713 62.100 0.385 0.000 1.002 18 T CB 1.856 70.905 68.868 0.302 0.000 1.127 18 T HN 0.567 nan 8.240 nan 0.000 0.488 19 R N 2.540 123.208 120.500 0.279 0.000 2.397 19 R HA 0.338 4.678 4.340 0.001 0.000 0.241 19 R C 1.403 177.718 176.300 0.025 0.000 0.914 19 R CA 0.089 56.273 56.100 0.141 0.000 1.071 19 R CB 0.223 30.603 30.300 0.133 0.000 1.116 19 R HN 0.521 nan 8.270 nan 0.000 0.524 20 L N -0.606 120.630 121.223 0.023 0.000 2.253 20 L HA 0.160 4.500 4.340 0.001 0.000 0.205 20 L C 0.302 177.174 176.870 0.003 0.000 1.078 20 L CA 0.879 55.656 54.840 -0.106 0.000 0.805 20 L CB 0.401 42.405 42.059 -0.093 0.000 0.963 20 L HN -0.092 nan 8.230 nan 0.000 0.459 21 T N -1.169 113.495 114.554 0.184 0.000 2.993 21 T HA 0.334 4.685 4.350 0.001 0.000 0.312 21 T C -0.769 174.034 174.700 0.172 0.000 1.115 21 T CA -0.364 61.901 62.100 0.275 0.000 1.027 21 T CB 2.746 71.879 68.868 0.441 0.000 1.116 21 T HN -0.144 nan 8.240 nan 0.000 0.464 22 T N 2.670 117.296 114.554 0.121 0.000 2.876 22 T HA 0.795 5.145 4.350 0.001 0.000 0.289 22 T C -1.200 173.512 174.700 0.020 0.000 1.014 22 T CA -0.615 61.521 62.100 0.059 0.000 0.986 22 T CB 0.446 69.339 68.868 0.040 0.000 1.021 22 T HN 0.485 nan 8.240 nan 0.000 0.458 23 I N 3.530 124.086 120.570 -0.023 0.000 2.466 23 I HA 0.369 4.539 4.170 0.001 0.000 0.289 23 I C -0.732 175.367 176.117 -0.030 0.000 1.026 23 I CA -0.886 60.372 61.300 -0.070 0.000 1.078 23 I CB 2.009 39.859 38.000 -0.250 0.000 1.249 23 I HN 0.480 nan 8.210 nan 0.000 0.429 24 D N 4.931 125.353 120.400 0.037 0.000 2.443 24 D HA 0.252 4.893 4.640 0.001 0.000 0.221 24 D C 1.045 177.412 176.300 0.111 0.000 1.097 24 D CA -0.165 53.869 54.000 0.057 0.000 0.865 24 D CB 1.805 42.644 40.800 0.064 0.000 1.034 24 D HN 0.749 nan 8.370 nan 0.000 0.511 25 G N 3.646 112.466 108.800 0.034 0.000 2.443 25 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 25 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 25 G C 1.417 176.416 174.900 0.165 0.000 1.131 25 G CA 0.200 45.347 45.100 0.080 0.000 0.775 25 G HN 0.372 nan 8.290 nan 0.000 0.547 26 N N 0.707 119.467 118.700 0.101 0.000 2.109 26 N HA 0.007 4.747 4.740 0.001 0.000 0.188 26 N C 1.935 177.480 175.510 0.059 0.000 1.034 26 N CA 0.837 53.934 53.050 0.077 0.000 0.846 26 N CB -0.122 38.398 38.487 0.055 0.000 1.010 26 N HN 0.216 nan 8.380 nan 0.000 0.425 27 K N -0.251 120.185 120.400 0.059 0.000 2.367 27 K HA 0.198 4.518 4.320 0.001 0.000 0.194 27 K C 0.192 176.810 176.600 0.030 0.000 1.027 27 K CA 0.270 56.574 56.287 0.029 0.000 1.075 27 K CB 0.611 33.123 32.500 0.019 0.000 0.845 27 K HN 0.255 nan 8.250 nan 0.000 0.529 28 G N 2.643 111.504 108.800 0.101 0.000 2.289 28 G HA2 -0.232 3.728 3.960 0.001 0.000 0.280 28 G HA3 -0.232 3.728 3.960 0.001 0.000 0.280 28 G C -0.218 174.723 174.900 0.068 0.000 1.089 28 G CA -0.163 44.983 45.100 0.077 0.000 0.939 28 G HN 0.236 nan 8.290 nan 0.000 0.499 29 I N -0.168 120.490 120.570 0.148 0.000 2.378 29 I HA 0.601 4.772 4.170 0.001 0.000 0.291 29 I C -0.044 176.150 176.117 0.128 0.000 0.992 29 I CA -1.175 60.176 61.300 0.085 0.000 1.154 29 I CB 1.770 39.795 38.000 0.042 0.000 1.315 29 I HN 0.137 nan 8.210 nan 0.000 0.448 30 L N 7.628 128.897 121.223 0.077 0.000 2.349 30 L HA 0.606 4.946 4.340 0.001 0.000 0.278 30 L C -0.786 176.049 176.870 -0.059 0.000 0.996 30 L CA -0.107 54.767 54.840 0.056 0.000 0.825 30 L CB 1.042 43.167 42.059 0.111 0.000 1.243 30 L HN 0.522 nan 8.230 nan 0.000 0.412 31 R N 4.677 125.166 120.500 -0.018 0.000 2.670 31 R HA 0.435 4.776 4.340 0.001 0.000 0.289 31 R C -1.530 174.851 176.300 0.135 0.000 0.965 31 R CA -0.598 55.493 56.100 -0.014 0.000 0.899 31 R CB 1.871 32.175 30.300 0.006 0.000 1.173 31 R HN 0.596 nan 8.270 nan 0.000 0.456 32 Y N 0.394 120.762 120.300 0.113 0.000 2.417 32 Y HA 0.224 4.775 4.550 0.000 0.000 0.336 32 Y C 1.236 177.101 175.900 -0.059 0.000 0.961 32 Y CA -0.662 57.473 58.100 0.058 0.000 1.215 32 Y CB 1.955 40.541 38.460 0.210 0.000 1.120 32 Y HN 1.032 nan 8.280 nan 0.000 0.499 33 G N 2.385 111.152 108.800 -0.054 0.000 2.341 33 G HA2 -0.138 3.822 3.960 0.001 0.000 0.292 33 G HA3 -0.138 3.822 3.960 0.001 0.000 0.292 33 G C 1.009 175.767 174.900 -0.237 0.000 1.021 33 G CA 0.610 45.626 45.100 -0.140 0.000 0.905 33 G HN 1.435 nan 8.290 nan 0.000 0.508 34 G N -2.145 106.542 108.800 -0.189 0.000 2.258 34 G HA2 -0.263 3.697 3.960 0.001 0.000 0.233 34 G HA3 -0.263 3.697 3.960 0.001 0.000 0.233 34 G C 0.379 175.102 174.900 -0.295 0.000 1.006 34 G CA 0.490 45.414 45.100 -0.293 0.000 0.620 34 G HN 1.293 nan 8.290 nan 0.000 0.511 35 Y N 2.764 123.065 120.300 0.003 0.000 2.365 35 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 35 Y C 1.230 177.111 175.900 -0.031 0.000 1.016 35 Y CA -0.186 57.912 58.100 -0.003 0.000 1.196 35 Y CB 1.189 39.659 38.460 0.017 0.000 1.167 35 Y HN 0.353 nan 8.280 nan 0.000 0.509 36 S N 1.721 117.470 115.700 0.082 0.000 2.562 36 S HA 0.003 4.473 4.470 0.001 0.000 0.281 36 S C 1.015 175.581 174.600 -0.057 0.000 1.333 36 S CA -0.725 57.468 58.200 -0.012 0.000 1.052 36 S CB 1.406 64.597 63.200 -0.016 0.000 0.884 36 S HN 0.693 nan 8.310 nan 0.000 0.506 37 V N 2.566 122.383 119.914 -0.162 0.000 2.594 37 V HA -0.119 4.001 4.120 0.001 0.000 0.253 37 V C 2.174 178.186 176.094 -0.137 0.000 1.069 37 V CA 2.299 64.467 62.300 -0.222 0.000 1.082 37 V CB -0.953 30.673 31.823 -0.328 0.000 0.680 37 V HN 0.974 nan 8.190 nan 0.000 0.469 38 E N -0.286 119.851 120.200 -0.105 0.000 2.072 38 E HA -0.174 4.177 4.350 0.001 0.000 0.190 38 E C 1.984 178.544 176.600 -0.065 0.000 0.982 38 E CA 1.331 57.677 56.400 -0.090 0.000 0.803 38 E CB -0.328 29.324 29.700 -0.080 0.000 0.755 38 E HN 0.580 nan 8.360 nan 0.000 0.453 39 D N 0.265 120.641 120.400 -0.040 0.000 2.123 39 D HA -0.133 4.507 4.640 0.001 0.000 0.196 39 D C 1.740 178.022 176.300 -0.029 0.000 0.992 39 D CA 0.897 54.886 54.000 -0.019 0.000 0.833 39 D CB -0.057 40.756 40.800 0.022 0.000 0.954 39 D HN 0.143 nan 8.370 nan 0.000 0.455 40 I N 0.347 120.900 120.570 -0.029 0.000 2.226 40 I HA -0.240 3.930 4.170 0.001 0.000 0.245 40 I C 2.112 178.204 176.117 -0.041 0.000 1.100 40 I CA 0.484 61.765 61.300 -0.032 0.000 1.374 40 I CB -0.093 37.912 38.000 0.008 0.000 1.057 40 I HN 0.080 nan 8.210 nan 0.000 0.413 41 I N 0.937 121.472 120.570 -0.058 0.000 2.286 41 I HA -0.171 4.000 4.170 0.001 0.000 0.245 41 I C 2.875 178.955 176.117 -0.060 0.000 1.104 41 I CA 1.415 62.673 61.300 -0.069 0.000 1.397 41 I CB -1.747 36.190 38.000 -0.106 0.000 1.072 41 I HN 0.145 nan 8.210 nan 0.000 0.417 42 A N 0.843 123.628 122.820 -0.059 0.000 1.908 42 A HA -0.182 4.138 4.320 0.001 0.000 0.218 42 A C 2.454 180.012 177.584 -0.043 0.000 1.181 42 A CA 2.198 54.204 52.037 -0.050 0.000 0.627 42 A CB -0.809 18.163 19.000 -0.046 0.000 0.818 42 A HN 0.456 nan 8.150 nan 0.000 0.445 43 S N -1.279 114.395 115.700 -0.043 0.000 2.561 43 S HA 0.307 4.777 4.470 0.001 0.000 0.225 43 S C 1.374 175.952 174.600 -0.037 0.000 0.977 43 S CA 0.761 58.936 58.200 -0.042 0.000 0.926 43 S CB -0.291 62.878 63.200 -0.053 0.000 0.769 43 S HN 1.708 nan 8.310 nan 0.000 0.533 44 G N 1.802 110.581 108.800 -0.035 0.000 2.273 44 G HA2 -0.177 3.784 3.960 0.001 0.000 0.280 44 G HA3 -0.177 3.784 3.960 0.001 0.000 0.280 44 G C 0.141 175.031 174.900 -0.017 0.000 1.047 44 G CA 0.017 45.102 45.100 -0.025 0.000 0.869 44 G HN 0.855 nan 8.290 nan 0.000 0.502 45 A N -0.596 122.210 122.820 -0.023 0.000 2.483 45 A HA 0.566 4.887 4.320 0.001 0.000 0.238 45 A C 0.788 178.378 177.584 0.009 0.000 1.070 45 A CA 0.333 52.359 52.037 -0.018 0.000 0.770 45 A CB 0.365 19.345 19.000 -0.033 0.000 1.008 45 A HN 0.624 nan 8.150 nan 0.000 0.497 46 Q N -0.285 119.526 119.800 0.018 0.000 2.368 46 Q HA 0.047 4.387 4.340 0.001 0.000 0.237 46 Q C 0.180 176.213 176.000 0.055 0.000 0.987 46 Q CA -0.130 55.703 55.803 0.050 0.000 0.896 46 Q CB 0.819 29.593 28.738 0.061 0.000 1.241 46 Q HN 0.890 nan 8.270 nan 0.000 0.485 47 D N 1.226 121.673 120.400 0.078 0.000 2.144 47 D HA -0.153 4.487 4.640 0.001 0.000 0.200 47 D C 0.999 177.321 176.300 0.037 0.000 0.978 47 D CA 1.376 55.409 54.000 0.056 0.000 0.833 47 D CB 0.421 41.253 40.800 0.053 0.000 0.961 47 D HN 0.494 nan 8.370 nan 0.000 0.470 48 E N 0.338 120.585 120.200 0.078 0.000 2.160 48 E HA -0.167 4.184 4.350 0.001 0.000 0.195 48 E C 1.967 178.583 176.600 0.025 0.000 0.991 48 E CA 1.044 57.529 56.400 0.141 0.000 0.810 48 E CB -0.084 29.767 29.700 0.251 0.000 0.742 48 E HN 0.500 nan 8.360 nan 0.000 0.466 49 E N 0.029 120.235 120.200 0.009 0.000 2.072 49 E HA -0.142 4.209 4.350 0.001 0.000 0.191 49 E C 1.820 178.434 176.600 0.023 0.000 0.985 49 E CA 0.732 57.113 56.400 -0.032 0.000 0.801 49 E CB -0.002 29.669 29.700 -0.049 0.000 0.750 49 E HN 0.226 nan 8.360 nan 0.000 0.452 50 I N 1.407 122.012 120.570 0.057 0.000 2.286 50 I HA -0.196 3.974 4.170 0.001 0.000 0.245 50 I C 2.317 178.541 176.117 0.178 0.000 1.104 50 I CA 1.262 62.648 61.300 0.143 0.000 1.397 50 I CB -1.238 36.869 38.000 0.178 0.000 1.072 50 I HN 0.144 nan 8.210 nan 0.000 0.417 51 Q N -0.064 119.770 119.800 0.056 0.000 2.045 51 Q HA -0.278 4.062 4.340 0.001 0.000 0.206 51 Q C 2.331 178.304 176.000 -0.045 0.000 0.991 51 Q CA 2.163 57.973 55.803 0.012 0.000 0.851 51 Q CB -0.484 28.279 28.738 0.041 0.000 0.911 51 Q HN 0.505 nan 8.270 nan 0.000 0.418 52 Y N 1.038 121.102 120.300 -0.393 0.000 2.224 52 Y HA -0.257 4.294 4.550 0.001 0.000 0.289 52 Y C 2.059 177.951 175.900 -0.014 0.000 1.146 52 Y CA 1.269 59.138 58.100 -0.384 0.000 1.182 52 Y CB -0.180 37.967 38.460 -0.521 0.000 0.983 52 Y HN 0.151 nan 8.280 nan 0.000 0.524 53 L N -0.662 120.662 121.223 0.169 0.000 2.042 53 L HA -0.213 4.127 4.340 0.001 0.000 0.210 53 L C 1.922 178.766 176.870 -0.044 0.000 1.076 53 L CA 1.919 56.818 54.840 0.098 0.000 0.749 53 L CB -1.054 41.049 42.059 0.074 0.000 0.893 53 L HN 0.210 nan 8.230 nan 0.000 0.432 54 F N -0.950 118.954 119.950 -0.076 0.000 2.259 54 F HA -0.094 4.433 4.527 0.000 0.000 0.298 54 F C 2.106 177.803 175.800 -0.172 0.000 1.088 54 F CA 1.178 59.098 58.000 -0.133 0.000 1.358 54 F CB -0.178 38.712 39.000 -0.184 0.000 1.040 54 F HN 0.034 nan 8.300 nan 0.000 0.505 55 L N -2.368 118.822 121.223 -0.055 0.000 2.307 55 L HA -0.110 4.230 4.340 0.001 0.000 0.211 55 L C 1.421 177.985 176.870 -0.510 0.000 1.099 55 L CA 1.009 55.676 54.840 -0.288 0.000 0.816 55 L CB -0.344 41.494 42.059 -0.369 0.000 0.952 55 L HN 0.140 nan 8.230 nan 0.000 0.455 56 Y N -1.314 118.818 120.300 -0.280 0.000 2.581 56 Y HA 0.314 4.864 4.550 0.001 0.000 0.271 56 Y C 1.851 177.672 175.900 -0.132 0.000 1.100 56 Y CA 0.497 58.429 58.100 -0.279 0.000 1.281 56 Y CB 0.820 38.918 38.460 -0.604 0.000 1.237 56 Y HN 0.096 nan 8.280 nan 0.000 0.514 57 G N -0.396 108.422 108.800 0.029 0.000 2.284 57 G HA2 -0.199 3.761 3.960 0.001 0.000 0.201 57 G HA3 -0.199 3.761 3.960 0.001 0.000 0.201 57 G C -0.104 174.835 174.900 0.065 0.000 0.998 57 G CA -0.177 44.934 45.100 0.019 0.000 0.651 57 G HN 0.229 nan 8.290 nan 0.000 0.489 58 N N -0.670 118.113 118.700 0.139 0.000 2.647 58 N HA 0.626 5.366 4.740 0.001 0.000 0.266 58 N C -0.353 175.298 175.510 0.235 0.000 1.373 58 N CA -0.642 52.518 53.050 0.183 0.000 0.807 58 N CB 1.377 39.955 38.487 0.151 0.000 1.513 58 N HN 0.157 nan 8.380 nan 0.000 0.505 59 L N 2.044 123.359 121.223 0.153 0.000 2.426 59 L HA 0.304 4.644 4.340 0.001 0.000 0.271 59 L C -1.731 175.109 176.870 -0.049 0.000 1.169 59 L CA -1.190 53.674 54.840 0.041 0.000 0.836 59 L CB 0.178 42.178 42.059 -0.098 0.000 1.112 59 L HN 0.310 nan 8.230 nan 0.000 0.465 60 P HA 0.142 nan 4.420 nan 0.000 0.279 60 P C -0.495 176.601 177.300 -0.340 0.000 1.239 60 P CA -0.520 62.192 63.100 -0.648 0.000 0.789 60 P CB 0.866 31.806 31.700 -1.266 0.000 0.933 61 T N -0.961 113.435 114.554 -0.264 0.000 2.766 61 T HA 0.102 4.452 4.350 0.001 0.000 0.295 61 T C 1.254 175.853 174.700 -0.169 0.000 1.024 61 T CA -0.339 61.663 62.100 -0.162 0.000 1.018 61 T CB 0.478 69.283 68.868 -0.105 0.000 1.002 61 T HN 0.365 nan 8.240 nan 0.000 0.532 62 E N 0.742 120.877 120.200 -0.108 0.000 2.130 62 E HA -0.250 4.101 4.350 0.001 0.000 0.196 62 E C 2.536 179.090 176.600 -0.078 0.000 0.998 62 E CA 1.659 58.009 56.400 -0.083 0.000 0.806 62 E CB -0.072 29.597 29.700 -0.052 0.000 0.738 62 E HN 0.741 nan 8.360 nan 0.000 0.459 63 Q N 0.860 120.615 119.800 -0.074 0.000 2.046 63 Q HA -0.188 4.152 4.340 0.001 0.000 0.200 63 Q C 1.691 177.648 176.000 -0.072 0.000 0.975 63 Q CA 1.437 57.207 55.803 -0.055 0.000 0.836 63 Q CB -0.419 28.294 28.738 -0.040 0.000 0.896 63 Q HN 0.389 nan 8.270 nan 0.000 0.428 64 E N 0.882 120.999 120.200 -0.138 0.000 2.106 64 E HA -0.111 4.240 4.350 0.001 0.000 0.192 64 E C 2.101 178.563 176.600 -0.231 0.000 0.984 64 E CA 0.787 57.071 56.400 -0.194 0.000 0.806 64 E CB -0.106 29.388 29.700 -0.343 0.000 0.750 64 E HN 0.175 nan 8.360 nan 0.000 0.458 65 L N 1.315 122.373 121.223 -0.274 0.000 2.046 65 L HA -0.144 4.196 4.340 0.001 0.000 0.208 65 L C 2.329 179.216 176.870 0.029 0.000 1.077 65 L CA 1.733 56.481 54.840 -0.154 0.000 0.747 65 L CB -0.226 41.740 42.059 -0.154 0.000 0.896 65 L HN -0.101 nan 8.230 nan 0.000 0.432 66 R N -0.398 120.103 120.500 0.001 0.000 2.092 66 R HA -0.202 4.139 4.340 0.001 0.000 0.231 66 R C 2.451 178.780 176.300 0.049 0.000 1.119 66 R CA 1.698 57.816 56.100 0.030 0.000 0.970 66 R CB -0.209 30.096 30.300 0.010 0.000 0.864 66 R HN 0.414 nan 8.270 nan 0.000 0.440 67 K N -0.596 119.834 120.400 0.051 0.000 2.057 67 K HA -0.231 4.089 4.320 0.001 0.000 0.207 67 K C 1.964 178.638 176.600 0.123 0.000 1.049 67 K CA 1.608 57.938 56.287 0.073 0.000 0.931 67 K CB -0.313 32.229 32.500 0.069 0.000 0.714 67 K HN 0.247 nan 8.250 nan 0.000 0.440 68 Y N 1.532 121.871 120.300 0.065 0.000 2.181 68 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 68 Y C 1.773 177.729 175.900 0.094 0.000 1.146 68 Y CA 1.761 59.944 58.100 0.139 0.000 1.164 68 Y CB 0.158 38.769 38.460 0.252 0.000 0.982 68 Y HN -0.006 nan 8.280 nan 0.000 0.515 69 K N 0.145 120.569 120.400 0.041 0.000 2.097 69 K HA -0.184 4.136 4.320 0.001 0.000 0.206 69 K C 1.875 178.407 176.600 -0.113 0.000 1.049 69 K CA 1.838 58.103 56.287 -0.037 0.000 0.933 69 K CB -0.156 32.390 32.500 0.077 0.000 0.717 69 K HN 0.515 nan 8.250 nan 0.000 0.442 70 E N -0.052 120.109 120.200 -0.065 0.000 2.150 70 E HA -0.113 4.237 4.350 0.001 0.000 0.193 70 E C 1.830 178.364 176.600 -0.109 0.000 0.985 70 E CA 1.230 57.590 56.400 -0.067 0.000 0.814 70 E CB -0.008 29.681 29.700 -0.018 0.000 0.752 70 E HN 0.266 nan 8.360 nan 0.000 0.466 71 T N 0.754 115.230 114.554 -0.130 0.000 2.857 71 T HA -0.081 4.269 4.350 0.001 0.000 0.266 71 T C 2.127 176.696 174.700 -0.219 0.000 1.048 71 T CA 0.699 62.718 62.100 -0.135 0.000 1.139 71 T CB -0.052 68.765 68.868 -0.085 0.000 0.874 71 T HN -0.024 nan 8.240 nan 0.000 0.455 72 V N 1.547 121.249 119.914 -0.354 0.000 2.307 72 V HA -0.169 3.951 4.120 0.001 0.000 0.245 72 V C 2.545 178.362 176.094 -0.462 0.000 1.045 72 V CA 1.595 63.684 62.300 -0.351 0.000 1.024 72 V CB -0.638 30.975 31.823 -0.351 0.000 0.651 72 V HN 0.468 nan 8.190 nan 0.000 0.449 73 Q N -0.400 119.080 119.800 -0.534 0.000 2.291 73 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 73 Q C 2.221 177.967 176.000 -0.424 0.000 0.976 73 Q CA 1.152 56.477 55.803 -0.798 0.000 0.875 73 Q CB -0.194 28.331 28.738 -0.355 0.000 0.927 73 Q HN 0.579 nan 8.270 nan 0.000 0.450 74 K N -0.277 119.985 120.400 -0.231 0.000 2.152 74 K HA -0.134 4.186 4.320 0.001 0.000 0.206 74 K C 1.929 178.489 176.600 -0.067 0.000 1.048 74 K CA 1.198 57.424 56.287 -0.101 0.000 0.933 74 K CB -0.223 32.240 32.500 -0.062 0.000 0.721 74 K HN 0.291 nan 8.250 nan 0.000 0.447 75 G N -0.651 108.084 108.800 -0.108 0.000 2.679 75 G HA2 -0.177 3.784 3.960 0.001 0.000 0.212 75 G HA3 -0.177 3.784 3.960 0.001 0.000 0.212 75 G C 0.974 175.958 174.900 0.139 0.000 1.137 75 G CA 0.191 45.296 45.100 0.008 0.000 0.787 75 G HN 0.370 nan 8.290 nan 0.000 0.534 76 Y N 0.304 120.622 120.300 0.030 0.000 2.509 76 Y HA 0.083 4.634 4.550 0.000 0.000 0.293 76 Y C 1.003 176.904 175.900 0.003 0.000 1.133 76 Y CA 0.111 58.221 58.100 0.017 0.000 1.283 76 Y CB 0.265 38.734 38.460 0.014 0.000 1.001 76 Y HN 0.059 nan 8.280 nan 0.000 0.555 77 K N 2.107 122.593 120.400 0.142 0.000 2.264 77 K HA 0.379 4.699 4.320 0.001 0.000 0.277 77 K C -0.709 175.903 176.600 0.021 0.000 1.067 77 K CA -0.297 56.029 56.287 0.064 0.000 0.900 77 K CB 0.917 33.444 32.500 0.044 0.000 1.124 77 K HN 0.143 nan 8.250 nan 0.000 0.469 78 I N -0.287 120.274 120.570 -0.015 0.000 2.689 78 I HA 0.581 4.751 4.170 0.001 0.000 0.299 78 I C -2.595 173.428 176.117 -0.157 0.000 1.059 78 I CA -3.080 58.170 61.300 -0.083 0.000 1.055 78 I CB 1.530 39.483 38.000 -0.079 0.000 1.243 78 I HN 0.276 nan 8.210 nan 0.000 0.425 79 P HA 0.110 nan 4.420 nan 0.000 0.269 79 P C -0.190 176.879 177.300 -0.385 0.000 1.217 79 P CA -0.079 62.785 63.100 -0.393 0.000 0.783 79 P CB 0.550 31.739 31.700 -0.853 0.000 0.898 80 D N 0.242 120.515 120.400 -0.212 0.000 2.144 80 D HA -0.107 4.534 4.640 0.001 0.000 0.200 80 D C 1.633 177.882 176.300 -0.086 0.000 0.978 80 D CA 1.255 55.194 54.000 -0.101 0.000 0.833 80 D CB -0.380 40.420 40.800 -0.000 0.000 0.961 80 D HN 0.493 nan 8.370 nan 0.000 0.470 81 F N -0.104 119.829 119.950 -0.028 0.000 2.293 81 F HA -0.033 4.495 4.527 0.001 0.000 0.300 81 F C 1.993 177.769 175.800 -0.040 0.000 1.086 81 F CA 0.319 58.298 58.000 -0.035 0.000 1.375 81 F CB -0.940 38.038 39.000 -0.035 0.000 1.045 81 F HN -0.223 nan 8.300 nan 0.000 0.516 82 V N 1.523 121.100 119.914 -0.562 0.000 2.307 82 V HA -0.251 3.869 4.120 0.001 0.000 0.245 82 V C 2.565 178.565 176.094 -0.156 0.000 1.045 82 V CA 1.965 64.069 62.300 -0.328 0.000 1.024 82 V CB -0.585 30.980 31.823 -0.431 0.000 0.651 82 V HN 0.410 nan 8.190 nan 0.000 0.449 83 I N 0.684 121.159 120.570 -0.158 0.000 2.163 83 I HA -0.283 3.887 4.170 0.001 0.000 0.243 83 I C 2.397 178.461 176.117 -0.089 0.000 1.085 83 I CA 2.182 63.423 61.300 -0.098 0.000 1.347 83 I CB -0.544 37.406 38.000 -0.082 0.000 1.044 83 I HN 0.378 nan 8.210 nan 0.000 0.408 84 N N 1.000 119.661 118.700 -0.065 0.000 2.289 84 N HA -0.143 4.598 4.740 0.001 0.000 0.184 84 N C 1.756 177.232 175.510 -0.057 0.000 1.016 84 N CA 1.275 54.294 53.050 -0.051 0.000 0.872 84 N CB -0.057 38.433 38.487 0.004 0.000 0.973 84 N HN 0.344 nan 8.380 nan 0.000 0.433 85 A N 0.061 122.866 122.820 -0.026 0.000 1.978 85 A HA -0.103 4.218 4.320 0.001 0.000 0.220 85 A C 2.118 179.664 177.584 -0.063 0.000 1.170 85 A CA 1.152 53.179 52.037 -0.016 0.000 0.636 85 A CB -0.578 18.433 19.000 0.019 0.000 0.810 85 A HN 0.399 nan 8.150 nan 0.000 0.448 86 I N -1.514 118.993 120.570 -0.104 0.000 2.296 86 I HA -0.122 4.048 4.170 0.001 0.000 0.242 86 I C 2.550 178.411 176.117 -0.427 0.000 1.087 86 I CA 0.923 62.127 61.300 -0.160 0.000 1.393 86 I CB -0.285 37.650 38.000 -0.108 0.000 1.093 86 I HN 0.150 nan 8.210 nan 0.000 0.421 87 R N 0.856 121.070 120.500 -0.476 0.000 2.280 87 R HA -0.153 4.187 4.340 0.001 0.000 0.207 87 R C 1.829 177.857 176.300 -0.454 0.000 1.043 87 R CA 0.933 56.578 56.100 -0.759 0.000 1.006 87 R CB -0.162 29.949 30.300 -0.315 0.000 0.885 87 R HN 0.533 nan 8.270 nan 0.000 0.467 88 Q N -0.222 119.439 119.800 -0.231 0.000 2.360 88 Q HA 0.134 4.475 4.340 0.001 0.000 0.202 88 Q C 0.081 176.062 176.000 -0.031 0.000 0.915 88 Q CA 0.280 56.033 55.803 -0.085 0.000 0.943 88 Q CB 0.278 28.989 28.738 -0.045 0.000 1.064 88 Q HN 0.156 nan 8.270 nan 0.000 0.511 89 L N 1.691 122.890 121.223 -0.039 0.000 2.399 89 L HA 0.492 4.832 4.340 0.001 0.000 0.266 89 L C -2.090 174.888 176.870 0.180 0.000 1.114 89 L CA -2.752 52.123 54.840 0.059 0.000 0.804 89 L CB 0.576 42.667 42.059 0.052 0.000 1.146 89 L HN -0.031 nan 8.230 nan 0.000 0.451 90 P HA 0.018 nan 4.420 nan 0.000 0.265 90 P C 0.136 177.482 177.300 0.078 0.000 1.193 90 P CA 0.069 63.218 63.100 0.082 0.000 0.765 90 P CB 0.507 32.228 31.700 0.036 0.000 0.823 91 R N 3.516 124.003 120.500 -0.023 0.000 2.127 91 R HA -0.159 4.181 4.340 0.001 0.000 0.238 91 R C 1.561 177.785 176.300 -0.127 0.000 1.134 91 R CA 1.308 57.278 56.100 -0.216 0.000 0.975 91 R CB -0.046 30.090 30.300 -0.274 0.000 0.865 91 R HN 0.539 nan 8.270 nan 0.000 0.447 92 E N 0.288 120.451 120.200 -0.062 0.000 2.463 92 E HA 0.024 4.375 4.350 0.001 0.000 0.191 92 E C -0.387 176.200 176.600 -0.022 0.000 1.083 92 E CA 0.052 56.426 56.400 -0.044 0.000 0.872 92 E CB 0.244 29.925 29.700 -0.032 0.000 0.966 92 E HN 0.057 nan 8.360 nan 0.000 0.491 93 S N 1.435 117.132 115.700 -0.006 0.000 2.600 93 S HA 0.017 4.487 4.470 0.001 0.000 0.265 93 S C 0.104 174.706 174.600 0.003 0.000 1.325 93 S CA -0.534 57.671 58.200 0.010 0.000 1.002 93 S CB 0.869 64.091 63.200 0.036 0.000 0.921 93 S HN 0.306 nan 8.310 nan 0.000 0.554 94 D N 0.488 120.889 120.400 0.002 0.000 2.390 94 D HA 0.176 4.817 4.640 0.001 0.000 0.249 94 D C 0.937 177.238 176.300 0.003 0.000 1.144 94 D CA -0.126 53.871 54.000 -0.006 0.000 0.880 94 D CB 1.194 41.989 40.800 -0.008 0.000 1.182 94 D HN 0.506 nan 8.370 nan 0.000 0.451 95 A N 3.761 126.577 122.820 -0.006 0.000 1.933 95 A HA -0.120 4.201 4.320 0.001 0.000 0.218 95 A C 2.224 179.812 177.584 0.005 0.000 1.175 95 A CA 1.159 53.199 52.037 0.005 0.000 0.628 95 A CB -0.346 18.648 19.000 -0.010 0.000 0.814 95 A HN 0.545 nan 8.150 nan 0.000 0.444 96 V N -0.356 119.552 119.914 -0.009 0.000 2.453 96 V HA -0.159 3.961 4.120 0.001 0.000 0.247 96 V C 2.957 179.055 176.094 0.006 0.000 1.048 96 V CA 1.675 63.972 62.300 -0.005 0.000 1.049 96 V CB -1.212 30.597 31.823 -0.024 0.000 0.672 96 V HN 0.575 nan 8.190 nan 0.000 0.457 97 A N -0.512 122.310 122.820 0.002 0.000 1.969 97 A HA -0.155 4.165 4.320 0.001 0.000 0.218 97 A C 2.248 179.840 177.584 0.012 0.000 1.169 97 A CA 1.793 53.832 52.037 0.003 0.000 0.635 97 A CB -0.443 18.557 19.000 0.000 0.000 0.810 97 A HN 0.484 nan 8.150 nan 0.000 0.445 98 M N -1.083 118.531 119.600 0.022 0.000 2.132 98 M HA -0.220 4.261 4.480 0.001 0.000 0.263 98 M C 2.430 178.746 176.300 0.027 0.000 1.065 98 M CA 1.671 56.989 55.300 0.030 0.000 1.122 98 M CB -0.431 32.201 32.600 0.054 0.000 1.365 98 M HN 0.486 nan 8.290 nan 0.000 0.411 99 Q N -0.234 119.586 119.800 0.033 0.000 2.124 99 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 99 Q C 2.090 178.116 176.000 0.043 0.000 0.977 99 Q CA 1.489 57.319 55.803 0.045 0.000 0.850 99 Q CB -0.176 28.596 28.738 0.057 0.000 0.901 99 Q HN 0.532 nan 8.270 nan 0.000 0.429 100 M N -0.156 119.460 119.600 0.028 0.000 2.080 100 M HA -0.218 4.262 4.480 0.001 0.000 0.260 100 M C 2.181 178.488 176.300 0.012 0.000 1.068 100 M CA 1.702 57.010 55.300 0.013 0.000 1.109 100 M CB -0.170 32.427 32.600 -0.005 0.000 1.342 100 M HN 0.295 nan 8.290 nan 0.000 0.405 101 A N -0.116 122.711 122.820 0.011 0.000 1.933 101 A HA -0.097 4.223 4.320 0.001 0.000 0.218 101 A C 2.216 179.809 177.584 0.014 0.000 1.175 101 A CA 1.941 53.983 52.037 0.009 0.000 0.628 101 A CB -0.989 18.014 19.000 0.005 0.000 0.814 101 A HN 0.614 nan 8.150 nan 0.000 0.444 102 A N -0.598 122.231 122.820 0.015 0.000 1.873 102 A HA 0.041 4.361 4.320 0.001 0.000 0.215 102 A C 2.186 179.780 177.584 0.016 0.000 1.186 102 A CA 1.716 53.758 52.037 0.009 0.000 0.616 102 A CB -0.857 18.147 19.000 0.006 0.000 0.823 102 A HN 0.425 nan 8.150 nan 0.000 0.442 103 V N -0.031 119.905 119.914 0.037 0.000 2.515 103 V HA -0.184 3.936 4.120 0.001 0.000 0.250 103 V C 2.987 179.101 176.094 0.034 0.000 1.058 103 V CA 1.614 63.950 62.300 0.060 0.000 1.064 103 V CB -1.301 30.585 31.823 0.106 0.000 0.675 103 V HN 0.588 nan 8.190 nan 0.000 0.461 104 A N 0.434 123.267 122.820 0.021 0.000 1.940 104 A HA -0.155 4.165 4.320 0.001 0.000 0.219 104 A C 2.442 180.030 177.584 0.007 0.000 1.176 104 A CA 2.127 54.169 52.037 0.008 0.000 0.631 104 A CB -0.742 18.259 19.000 0.002 0.000 0.814 104 A HN 0.579 nan 8.150 nan 0.000 0.446 105 A N -1.003 121.835 122.820 0.031 0.000 1.933 105 A HA -0.106 4.215 4.320 0.001 0.000 0.218 105 A C 2.241 179.874 177.584 0.081 0.000 1.175 105 A CA 1.818 53.912 52.037 0.094 0.000 0.628 105 A CB -0.458 18.648 19.000 0.175 0.000 0.814 105 A HN 0.540 nan 8.150 nan 0.000 0.444 106 M N -0.823 118.750 119.600 -0.046 0.000 2.132 106 M HA -0.090 4.390 4.480 0.001 0.000 0.263 106 M C 2.495 178.583 176.300 -0.354 0.000 1.065 106 M CA 1.296 56.441 55.300 -0.259 0.000 1.122 106 M CB -0.266 32.069 32.600 -0.443 0.000 1.365 106 M HN 0.473 nan 8.290 nan 0.000 0.411 107 A N 0.192 122.900 122.820 -0.187 0.000 1.948 107 A HA -0.155 4.166 4.320 0.001 0.000 0.220 107 A C 2.241 179.785 177.584 -0.066 0.000 1.177 107 A CA 2.091 54.080 52.037 -0.080 0.000 0.636 107 A CB -0.959 18.043 19.000 0.004 0.000 0.815 107 A HN 0.552 nan 8.150 nan 0.000 0.449 108 A N 0.005 122.793 122.820 -0.053 0.000 1.872 108 A HA -0.021 4.299 4.320 0.001 0.000 0.214 108 A C 2.539 180.091 177.584 -0.054 0.000 1.187 108 A CA 2.192 54.202 52.037 -0.044 0.000 0.614 108 A CB -0.938 18.037 19.000 -0.043 0.000 0.826 108 A HN 0.998 nan 8.150 nan 0.000 0.442 109 S N -0.122 115.553 115.700 -0.043 0.000 2.406 109 S HA -0.043 4.427 4.470 0.001 0.000 0.228 109 S C 0.647 175.231 174.600 -0.027 0.000 1.020 109 S CA 0.657 58.842 58.200 -0.025 0.000 0.965 109 S CB -0.326 62.959 63.200 0.142 0.000 0.798 109 S HN 0.448 nan 8.310 nan 0.000 0.488 110 E N 3.086 123.236 120.200 -0.082 0.000 1.999 110 E HA 0.075 4.425 4.350 0.001 0.000 0.296 110 E C 0.826 177.446 176.600 0.033 0.000 1.187 110 E CA 0.345 56.712 56.400 -0.055 0.000 1.229 110 E CB -0.115 29.467 29.700 -0.196 0.000 1.131 110 E HN 0.770 nan 8.360 nan 0.000 0.478 111 T N -2.025 112.546 114.554 0.028 0.000 3.118 111 T HA 0.019 4.369 4.350 0.001 0.000 0.260 111 T C 1.232 175.966 174.700 0.057 0.000 1.139 111 T CA 0.484 62.606 62.100 0.037 0.000 1.085 111 T CB 0.123 68.998 68.868 0.012 0.000 0.934 111 T HN 0.119 nan 8.240 nan 0.000 0.518 112 K N -0.129 120.315 120.400 0.074 0.000 2.358 112 K HA 0.288 4.608 4.320 0.001 0.000 0.200 112 K C -0.052 176.586 176.600 0.064 0.000 1.030 112 K CA -0.571 55.750 56.287 0.056 0.000 1.097 112 K CB 0.236 32.759 32.500 0.038 0.000 0.862 112 K HN 0.418 nan 8.250 nan 0.000 0.534 113 F N 3.002 122.940 119.950 -0.019 0.000 2.578 113 F HA 0.013 4.541 4.527 0.000 0.000 0.376 113 F C -0.231 175.495 175.800 -0.124 0.000 1.085 113 F CA 0.595 58.555 58.000 -0.066 0.000 1.260 113 F CB 0.397 39.371 39.000 -0.042 0.000 1.095 113 F HN -0.257 nan 8.300 nan 0.000 0.573 114 K N 5.488 125.276 120.400 -1.020 0.000 2.523 114 K HA 0.166 4.486 4.320 0.001 0.000 0.257 114 K C -1.785 174.223 176.600 -0.986 0.000 0.932 114 K CA -0.723 55.114 56.287 -0.750 0.000 0.812 114 K CB 1.439 33.770 32.500 -0.282 0.000 1.326 114 K HN 0.619 nan 8.250 nan 0.000 0.433 115 W N 2.450 123.471 121.300 -0.465 0.000 2.469 115 W HA 0.153 4.814 4.660 0.001 0.000 0.321 115 W C 0.451 176.869 176.519 -0.168 0.000 1.415 115 W CA 0.289 57.481 57.345 -0.255 0.000 1.308 115 W CB 0.317 29.759 29.460 -0.030 0.000 1.368 115 W HN 0.456 nan 8.180 nan 0.000 0.546 116 N N 2.115 120.861 118.700 0.077 0.000 2.493 116 N HA 0.081 4.821 4.740 0.001 0.000 0.279 116 N C 0.447 175.992 175.510 0.059 0.000 1.082 116 N CA -0.821 52.253 53.050 0.040 0.000 0.963 116 N CB 1.264 39.728 38.487 -0.037 0.000 1.627 116 N HN 0.393 nan 8.380 nan 0.000 0.499 117 K N 1.036 121.473 120.400 0.062 0.000 2.280 117 K HA -0.046 4.274 4.320 0.001 0.000 0.202 117 K C 0.040 176.665 176.600 0.042 0.000 1.047 117 K CA 1.251 57.572 56.287 0.056 0.000 0.942 117 K CB 0.143 32.672 32.500 0.048 0.000 0.739 117 K HN 0.376 nan 8.250 nan 0.000 0.457 118 D N 1.047 121.468 120.400 0.034 0.000 2.194 118 D HA -0.087 4.554 4.640 0.001 0.000 0.204 118 D C 1.795 178.116 176.300 0.036 0.000 0.964 118 D CA 1.855 55.877 54.000 0.037 0.000 0.846 118 D CB 0.084 40.902 40.800 0.029 0.000 0.962 118 D HN 0.564 nan 8.370 nan 0.000 0.490 119 T N -2.832 111.731 114.554 0.016 0.000 2.990 119 T HA 0.047 4.397 4.350 0.001 0.000 0.250 119 T C 1.303 176.014 174.700 0.019 0.000 1.041 119 T CA -0.180 61.926 62.100 0.009 0.000 1.010 119 T CB 0.376 69.223 68.868 -0.034 0.000 1.003 119 T HN -0.248 nan 8.240 nan 0.000 0.499 120 D N 2.421 122.841 120.400 0.033 0.000 2.106 120 D HA -0.076 4.564 4.640 0.001 0.000 0.191 120 D C 2.286 178.620 176.300 0.058 0.000 0.997 120 D CA 1.248 55.299 54.000 0.086 0.000 0.834 120 D CB -0.137 40.763 40.800 0.167 0.000 0.956 120 D HN 0.407 nan 8.370 nan 0.000 0.448 121 R N 0.391 120.882 120.500 -0.016 0.000 2.092 121 R HA -0.074 4.266 4.340 0.001 0.000 0.231 121 R C 1.832 178.151 176.300 0.030 0.000 1.119 121 R CA 1.027 57.069 56.100 -0.097 0.000 0.970 121 R CB -0.014 30.042 30.300 -0.406 0.000 0.864 121 R HN 0.161 nan 8.270 nan 0.000 0.440 122 D N -0.051 120.393 120.400 0.073 0.000 2.117 122 D HA -0.107 4.533 4.640 0.001 0.000 0.198 122 D C 1.934 178.281 176.300 0.077 0.000 0.982 122 D CA 1.080 55.136 54.000 0.095 0.000 0.828 122 D CB -0.116 40.739 40.800 0.090 0.000 0.967 122 D HN -0.015 nan 8.370 nan 0.000 0.464 123 V N 1.561 121.525 119.914 0.083 0.000 2.332 123 V HA -0.260 3.861 4.120 0.001 0.000 0.248 123 V C 2.523 178.657 176.094 0.067 0.000 1.055 123 V CA 1.867 64.230 62.300 0.105 0.000 1.038 123 V CB -0.763 31.156 31.823 0.159 0.000 0.651 123 V HN 0.173 nan 8.190 nan 0.000 0.450 124 A N -0.012 122.842 122.820 0.057 0.000 1.855 124 A HA -0.088 4.233 4.320 0.001 0.000 0.215 124 A C 2.457 180.080 177.584 0.064 0.000 1.191 124 A CA 2.040 54.104 52.037 0.046 0.000 0.613 124 A CB -0.912 18.116 19.000 0.046 0.000 0.829 124 A HN 0.566 nan 8.150 nan 0.000 0.442 125 A N -0.517 122.354 122.820 0.084 0.000 1.908 125 A HA -0.227 4.093 4.320 0.001 0.000 0.218 125 A C 2.044 179.603 177.584 -0.041 0.000 1.181 125 A CA 1.929 53.991 52.037 0.042 0.000 0.627 125 A CB -0.561 18.451 19.000 0.022 0.000 0.818 125 A HN 0.670 nan 8.150 nan 0.000 0.445 126 E N -1.372 118.827 120.200 -0.002 0.000 2.106 126 E HA -0.193 4.158 4.350 0.001 0.000 0.192 126 E C 1.908 178.546 176.600 0.064 0.000 0.984 126 E CA 1.359 57.762 56.400 0.005 0.000 0.806 126 E CB -0.129 29.592 29.700 0.035 0.000 0.750 126 E HN 0.535 nan 8.360 nan 0.000 0.458 127 M N 0.684 120.344 119.600 0.099 0.000 2.175 127 M HA -0.084 4.396 4.480 0.001 0.000 0.264 127 M C 1.744 178.127 176.300 0.138 0.000 1.063 127 M CA 1.343 56.729 55.300 0.144 0.000 1.119 127 M CB -0.157 32.513 32.600 0.116 0.000 1.377 127 M HN 0.141 nan 8.290 nan 0.000 0.415 128 I N -0.356 120.278 120.570 0.108 0.000 2.264 128 I HA -0.240 3.930 4.170 0.001 0.000 0.248 128 I C 2.339 178.621 176.117 0.275 0.000 1.111 128 I CA 1.432 62.808 61.300 0.127 0.000 1.382 128 I CB -1.207 36.818 38.000 0.041 0.000 1.060 128 I HN 0.503 nan 8.210 nan 0.000 0.418 129 G N 0.439 109.374 108.800 0.225 0.000 2.402 129 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 129 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 129 G C 1.812 176.897 174.900 0.308 0.000 1.162 129 G CA 0.233 45.505 45.100 0.288 0.000 0.777 129 G HN 0.274 nan 8.290 nan 0.000 0.539 130 R N -0.957 119.661 120.500 0.197 0.000 2.096 130 R HA 0.010 4.350 4.340 0.001 0.000 0.235 130 R C 2.463 178.860 176.300 0.162 0.000 1.127 130 R CA 1.367 57.566 56.100 0.166 0.000 0.968 130 R CB -0.339 30.043 30.300 0.136 0.000 0.861 130 R HN 0.341 nan 8.270 nan 0.000 0.440 131 M N 0.443 120.149 119.600 0.177 0.000 2.117 131 M HA -0.160 4.320 4.480 0.001 0.000 0.262 131 M C 2.309 178.683 176.300 0.124 0.000 1.065 131 M CA 1.620 57.008 55.300 0.146 0.000 1.114 131 M CB -0.340 32.344 32.600 0.141 0.000 1.361 131 M HN -0.005 nan 8.290 nan 0.000 0.408 132 S N -0.378 115.424 115.700 0.170 0.000 2.353 132 S HA -0.138 4.333 4.470 0.001 0.000 0.222 132 S C 2.065 176.749 174.600 0.140 0.000 1.035 132 S CA 1.672 59.928 58.200 0.092 0.000 1.025 132 S CB -0.650 62.540 63.200 -0.016 0.000 0.902 132 S HN 0.624 nan 8.310 nan 0.000 0.440 133 A N 1.139 124.039 122.820 0.133 0.000 1.940 133 A HA -0.050 4.271 4.320 0.001 0.000 0.219 133 A C 2.154 179.783 177.584 0.075 0.000 1.176 133 A CA 1.672 53.760 52.037 0.084 0.000 0.631 133 A CB -0.807 18.258 19.000 0.109 0.000 0.814 133 A HN 0.642 nan 8.150 nan 0.000 0.446 134 I N -0.617 120.004 120.570 0.085 0.000 2.202 134 I HA -0.216 3.954 4.170 0.001 0.000 0.242 134 I C 2.630 178.801 176.117 0.091 0.000 1.091 134 I CA 1.800 63.141 61.300 0.067 0.000 1.368 134 I CB -0.558 37.481 38.000 0.066 0.000 1.058 134 I HN 0.279 nan 8.210 nan 0.000 0.410 135 T N 0.381 115.008 114.554 0.122 0.000 2.708 135 T HA -0.145 4.206 4.350 0.001 0.000 0.266 135 T C 2.031 176.884 174.700 0.256 0.000 1.037 135 T CA 1.288 63.489 62.100 0.168 0.000 1.146 135 T CB -0.452 68.483 68.868 0.112 0.000 0.865 135 T HN 0.083 nan 8.240 nan 0.000 0.435 136 V N 2.815 122.892 119.914 0.271 0.000 2.250 136 V HA -0.265 3.856 4.120 0.001 0.000 0.250 136 V C 2.454 178.613 176.094 0.108 0.000 1.060 136 V CA 1.797 64.159 62.300 0.103 0.000 1.030 136 V CB -0.580 31.237 31.823 -0.010 0.000 0.643 136 V HN 0.536 nan 8.190 nan 0.000 0.445 137 N N -0.339 118.410 118.700 0.082 0.000 2.331 137 N HA -0.083 4.657 4.740 0.001 0.000 0.180 137 N C 1.761 177.326 175.510 0.091 0.000 1.019 137 N CA 1.211 54.297 53.050 0.061 0.000 0.881 137 N CB -0.058 38.442 38.487 0.021 0.000 0.972 137 N HN 0.371 nan 8.380 nan 0.000 0.435 138 V N 1.043 121.023 119.914 0.109 0.000 2.261 138 V HA -0.259 3.861 4.120 0.001 0.000 0.246 138 V C 2.129 178.310 176.094 0.145 0.000 1.047 138 V CA 1.560 63.935 62.300 0.124 0.000 1.015 138 V CB -0.739 31.145 31.823 0.102 0.000 0.642 138 V HN 0.263 nan 8.190 nan 0.000 0.446 139 Y N 1.162 121.486 120.300 0.041 0.000 2.165 139 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 139 Y C 2.697 178.612 175.900 0.025 0.000 1.155 139 Y CA 1.831 59.950 58.100 0.031 0.000 1.164 139 Y CB -0.283 38.198 38.460 0.035 0.000 0.978 139 Y HN 0.085 nan 8.280 nan 0.000 0.513 140 R N -1.345 119.123 120.500 -0.053 0.000 2.081 140 R HA -0.203 4.138 4.340 0.001 0.000 0.235 140 R C 2.191 178.434 176.300 -0.095 0.000 1.131 140 R CA 1.549 57.572 56.100 -0.128 0.000 0.960 140 R CB -0.647 29.648 30.300 -0.009 0.000 0.856 140 R HN 0.472 nan 8.270 nan 0.000 0.436 141 H N 0.872 119.882 119.070 -0.101 0.000 2.353 141 H HA -0.026 4.531 4.556 0.000 0.000 0.300 141 H C 1.825 177.093 175.328 -0.100 0.000 1.090 141 H CA 1.710 57.711 56.048 -0.078 0.000 1.327 141 H CB -0.161 29.575 29.762 -0.042 0.000 1.383 141 H HN 0.076 nan 8.280 nan 0.000 0.508 142 I N -0.227 120.198 120.570 -0.242 0.000 2.226 142 I HA -0.232 3.938 4.170 0.001 0.000 0.245 142 I C 1.471 177.417 176.117 -0.286 0.000 1.100 142 I CA 1.014 62.146 61.300 -0.281 0.000 1.374 142 I CB -0.159 37.749 38.000 -0.153 0.000 1.057 142 I HN 0.305 nan 8.210 nan 0.000 0.413 143 M N 0.251 119.642 119.600 -0.349 0.000 2.633 143 M HA 0.025 4.505 4.480 0.001 0.000 0.226 143 M C 0.684 176.864 176.300 -0.201 0.000 1.137 143 M CA 0.361 55.474 55.300 -0.312 0.000 1.020 143 M CB -1.544 30.756 32.600 -0.501 0.000 1.675 143 M HN 0.281 nan 8.290 nan 0.000 0.500 144 N N 0.416 119.001 118.700 -0.191 0.000 2.800 144 N HA -0.174 4.566 4.740 0.001 0.000 0.250 144 N C -0.474 174.990 175.510 -0.077 0.000 1.078 144 N CA 0.668 53.642 53.050 -0.126 0.000 0.804 144 N CB -0.914 37.513 38.487 -0.099 0.000 1.135 144 N HN 0.416 nan 8.380 nan 0.000 0.565 145 M N 0.252 119.800 119.600 -0.087 0.000 2.227 145 M HA 0.372 4.853 4.480 0.001 0.000 0.316 145 M C -1.701 174.589 176.300 -0.017 0.000 1.144 145 M CA -1.372 53.898 55.300 -0.051 0.000 1.121 145 M CB 0.359 32.920 32.600 -0.065 0.000 1.440 145 M HN -0.096 nan 8.290 nan 0.000 0.473 146 P HA 0.208 nan 4.420 nan 0.000 0.274 146 P C -1.234 176.067 177.300 0.002 0.000 1.237 146 P CA -0.444 62.657 63.100 0.002 0.000 0.793 146 P CB 0.364 32.063 31.700 -0.001 0.000 0.977 147 A N 1.114 123.936 122.820 0.003 0.000 2.407 147 A HA 0.413 4.734 4.320 0.001 0.000 0.248 147 A C 0.152 177.730 177.584 -0.009 0.000 1.082 147 A CA 0.229 52.265 52.037 -0.002 0.000 0.785 147 A CB -0.358 18.637 19.000 -0.009 0.000 1.020 147 A HN 0.640 nan 8.150 nan 0.000 0.489 148 E N 1.045 121.236 120.200 -0.014 0.000 2.392 148 E HA 0.603 4.954 4.350 0.001 0.000 0.279 148 E C -1.793 174.786 176.600 -0.035 0.000 0.964 148 E CA -0.629 55.756 56.400 -0.024 0.000 0.777 148 E CB 1.288 30.970 29.700 -0.030 0.000 1.249 148 E HN 0.609 nan 8.360 nan 0.000 0.449 149 L N 3.590 124.790 121.223 -0.039 0.000 2.325 149 L HA 0.587 4.928 4.340 0.001 0.000 0.278 149 L C -2.064 174.742 176.870 -0.107 0.000 1.023 149 L CA -2.211 52.599 54.840 -0.050 0.000 0.811 149 L CB 1.594 43.645 42.059 -0.013 0.000 1.249 149 L HN 0.507 nan 8.230 nan 0.000 0.431 150 P HA 0.126 nan 4.420 nan 0.000 0.268 150 P C -1.229 175.882 177.300 -0.316 0.000 1.204 150 P CA -0.203 62.661 63.100 -0.392 0.000 0.768 150 P CB 0.726 31.945 31.700 -0.802 0.000 0.842 151 K N 3.859 124.143 120.400 -0.193 0.000 2.118 151 K HA 0.473 4.794 4.320 0.001 0.000 0.254 151 K C -2.290 174.346 176.600 0.059 0.000 0.961 151 K CA -2.155 54.120 56.287 -0.019 0.000 0.876 151 K CB 0.132 32.630 32.500 -0.004 0.000 1.077 151 K HN 0.298 nan 8.250 nan 0.000 0.440 152 P HA -0.041 nan 4.420 nan 0.000 0.266 152 P C -0.746 176.639 177.300 0.141 0.000 1.195 152 P CA 0.103 63.351 63.100 0.248 0.000 0.768 152 P CB 0.877 32.682 31.700 0.175 0.000 0.838 153 S N 0.435 116.224 115.700 0.150 0.000 2.843 153 S HA 0.296 4.766 4.470 0.001 0.000 0.301 153 S C 0.695 175.362 174.600 0.111 0.000 1.206 153 S CA -0.461 57.800 58.200 0.103 0.000 0.875 153 S CB 0.623 63.868 63.200 0.076 0.000 1.248 153 S HN 0.272 nan 8.310 nan 0.000 0.555 154 D N 1.250 121.705 120.400 0.092 0.000 2.178 154 D HA 0.081 4.721 4.640 0.001 0.000 0.202 154 D C 0.686 177.056 176.300 0.117 0.000 0.974 154 D CA 1.653 55.706 54.000 0.089 0.000 0.841 154 D CB 0.022 40.864 40.800 0.069 0.000 0.953 154 D HN 0.700 nan 8.370 nan 0.000 0.478 155 S N -1.981 113.805 115.700 0.143 0.000 2.564 155 S HA 0.199 4.669 4.470 0.001 0.000 0.274 155 S C 0.464 175.216 174.600 0.253 0.000 1.124 155 S CA -0.865 57.450 58.200 0.192 0.000 0.869 155 S CB 0.988 64.288 63.200 0.168 0.000 1.105 155 S HN 0.086 nan 8.310 nan 0.000 0.472 156 Y N 2.667 123.080 120.300 0.188 0.000 2.128 156 Y HA -0.068 4.483 4.550 0.001 0.000 0.284 156 Y C 2.499 178.532 175.900 0.220 0.000 1.154 156 Y CA 2.630 60.871 58.100 0.236 0.000 1.149 156 Y CB -0.805 37.785 38.460 0.217 0.000 0.976 156 Y HN 0.932 nan 8.280 nan 0.000 0.505 157 A N 0.084 123.121 122.820 0.362 0.000 1.883 157 A HA -0.280 4.041 4.320 0.001 0.000 0.217 157 A C 2.247 179.968 177.584 0.227 0.000 1.186 157 A CA 2.052 54.269 52.037 0.300 0.000 0.624 157 A CB -0.971 18.197 19.000 0.280 0.000 0.822 157 A HN 0.668 nan 8.150 nan 0.000 0.444 158 E N -0.303 119.997 120.200 0.166 0.000 2.047 158 E HA -0.140 4.211 4.350 0.001 0.000 0.191 158 E C 2.209 178.836 176.600 0.045 0.000 0.987 158 E CA 1.243 57.708 56.400 0.109 0.000 0.799 158 E CB -0.114 29.642 29.700 0.094 0.000 0.752 158 E HN 0.537 nan 8.360 nan 0.000 0.449 159 S N 0.260 115.969 115.700 0.017 0.000 2.374 159 S HA -0.190 4.281 4.470 0.001 0.000 0.227 159 S C 1.493 175.979 174.600 -0.191 0.000 1.037 159 S CA 1.404 59.537 58.200 -0.112 0.000 1.024 159 S CB -0.448 62.660 63.200 -0.152 0.000 0.861 159 S HN 0.398 nan 8.310 nan 0.000 0.456 160 F N 2.024 121.801 119.950 -0.288 0.000 2.084 160 F HA 0.022 4.550 4.527 0.001 0.000 0.296 160 F C 1.845 177.567 175.800 -0.130 0.000 1.111 160 F CA 1.181 59.025 58.000 -0.260 0.000 1.224 160 F CB -0.551 38.296 39.000 -0.255 0.000 0.991 160 F HN 0.074 nan 8.300 nan 0.000 0.471 161 L N 0.387 121.494 121.223 -0.194 0.000 2.042 161 L HA -0.274 4.067 4.340 0.001 0.000 0.210 161 L C 2.221 178.991 176.870 -0.167 0.000 1.076 161 L CA 1.393 56.109 54.840 -0.206 0.000 0.749 161 L CB -0.902 41.237 42.059 0.133 0.000 0.893 161 L HN 0.203 nan 8.230 nan 0.000 0.432 162 N N 0.256 118.898 118.700 -0.097 0.000 2.120 162 N HA -0.161 4.580 4.740 0.001 0.000 0.188 162 N C 1.803 177.249 175.510 -0.106 0.000 1.024 162 N CA 1.628 54.643 53.050 -0.058 0.000 0.852 162 N CB -0.314 38.148 38.487 -0.042 0.000 1.003 162 N HN 0.330 nan 8.380 nan 0.000 0.424 163 A N 0.488 123.189 122.820 -0.199 0.000 1.930 163 A HA 0.233 4.554 4.320 0.001 0.000 0.215 163 A C 2.299 179.753 177.584 -0.217 0.000 1.176 163 A CA 1.447 53.371 52.037 -0.188 0.000 0.632 163 A CB -0.677 18.196 19.000 -0.211 0.000 0.819 163 A HN 0.286 nan 8.150 nan 0.000 0.445 164 A N -0.913 121.648 122.820 -0.431 0.000 1.877 164 A HA 0.034 4.354 4.320 0.001 0.000 0.216 164 A C 1.801 179.206 177.584 -0.298 0.000 1.186 164 A CA 1.621 53.362 52.037 -0.493 0.000 0.620 164 A CB -0.627 17.726 19.000 -1.079 0.000 0.822 164 A HN 0.461 nan 8.150 nan 0.000 0.443 165 F N -1.084 118.802 119.950 -0.107 0.000 2.619 165 F HA 0.348 4.875 4.527 0.000 0.000 0.293 165 F C 1.846 177.627 175.800 -0.032 0.000 1.119 165 F CA 0.255 58.224 58.000 -0.051 0.000 1.445 165 F CB -0.348 38.561 39.000 -0.151 0.000 1.119 165 F HN 0.366 nan 8.300 nan 0.000 0.573 166 G N 1.611 110.470 108.800 0.098 0.000 2.225 166 G HA2 -0.271 3.689 3.960 0.001 0.000 0.264 166 G HA3 -0.271 3.689 3.960 0.001 0.000 0.264 166 G C 0.099 175.027 174.900 0.048 0.000 1.060 166 G CA 0.288 45.418 45.100 0.049 0.000 0.833 166 G HN 0.615 nan 8.290 nan 0.000 0.498 167 R N -2.424 118.109 120.500 0.055 0.000 2.733 167 R HA 0.755 5.095 4.340 0.001 0.000 0.272 167 R C -0.665 175.650 176.300 0.024 0.000 1.029 167 R CA -1.284 54.833 56.100 0.028 0.000 0.888 167 R CB 0.759 31.066 30.300 0.012 0.000 1.251 167 R HN 0.075 nan 8.270 nan 0.000 0.464 168 K N 1.208 121.613 120.400 0.009 0.000 2.349 168 K HA 0.414 4.735 4.320 0.001 0.000 0.288 168 K C -0.652 175.953 176.600 0.009 0.000 1.058 168 K CA 0.155 56.448 56.287 0.010 0.000 0.953 168 K CB 1.069 33.572 32.500 0.005 0.000 0.997 168 K HN 0.689 nan 8.250 nan 0.000 0.477 169 A N 3.546 126.382 122.820 0.028 0.000 2.340 169 A HA 0.346 4.667 4.320 0.001 0.000 0.268 169 A C 0.058 177.654 177.584 0.020 0.000 1.100 169 A CA -0.194 51.862 52.037 0.031 0.000 0.803 169 A CB -0.037 19.011 19.000 0.080 0.000 1.043 169 A HN 0.903 nan 8.150 nan 0.000 0.488 170 T N -0.445 114.113 114.554 0.006 0.000 2.868 170 T HA 0.249 4.600 4.350 0.001 0.000 0.292 170 T C 1.021 175.735 174.700 0.023 0.000 1.028 170 T CA 0.088 62.191 62.100 0.005 0.000 1.059 170 T CB 0.781 69.642 68.868 -0.012 0.000 0.991 170 T HN 0.648 nan 8.240 nan 0.000 0.531 171 K N 0.571 120.982 120.400 0.018 0.000 2.074 171 K HA -0.193 4.127 4.320 0.001 0.000 0.209 171 K C 2.218 178.835 176.600 0.028 0.000 1.048 171 K CA 2.084 58.386 56.287 0.025 0.000 0.926 171 K CB -0.365 32.144 32.500 0.014 0.000 0.713 171 K HN 0.837 nan 8.250 nan 0.000 0.444 172 E N 0.067 120.277 120.200 0.017 0.000 2.106 172 E HA -0.208 4.143 4.350 0.001 0.000 0.192 172 E C 1.665 178.287 176.600 0.037 0.000 0.984 172 E CA 1.255 57.664 56.400 0.015 0.000 0.806 172 E CB 0.053 29.752 29.700 -0.002 0.000 0.750 172 E HN 0.447 nan 8.360 nan 0.000 0.458 173 E N 0.261 120.487 120.200 0.044 0.000 2.047 173 E HA -0.168 4.183 4.350 0.001 0.000 0.191 173 E C 2.216 178.893 176.600 0.129 0.000 0.987 173 E CA 1.125 57.573 56.400 0.080 0.000 0.799 173 E CB -0.068 29.665 29.700 0.056 0.000 0.752 173 E HN 0.311 nan 8.360 nan 0.000 0.449 174 I N 1.372 122.009 120.570 0.113 0.000 2.208 174 I HA -0.285 3.885 4.170 0.001 0.000 0.245 174 I C 2.287 178.482 176.117 0.129 0.000 1.097 174 I CA 1.477 62.858 61.300 0.135 0.000 1.363 174 I CB -0.203 37.861 38.000 0.106 0.000 1.051 174 I HN 0.095 nan 8.210 nan 0.000 0.413 175 D N 0.739 121.193 120.400 0.089 0.000 2.144 175 D HA -0.158 4.482 4.640 0.001 0.000 0.200 175 D C 2.148 178.489 176.300 0.068 0.000 0.978 175 D CA 1.402 55.442 54.000 0.067 0.000 0.833 175 D CB 0.080 40.901 40.800 0.035 0.000 0.961 175 D HN 0.305 nan 8.370 nan 0.000 0.470 176 A N -0.177 122.691 122.820 0.081 0.000 1.929 176 A HA -0.065 4.256 4.320 0.001 0.000 0.216 176 A C 2.132 179.799 177.584 0.138 0.000 1.176 176 A CA 1.531 53.616 52.037 0.081 0.000 0.628 176 A CB -0.658 18.392 19.000 0.084 0.000 0.816 176 A HN 0.345 nan 8.150 nan 0.000 0.444 177 M N 0.413 120.143 119.600 0.216 0.000 2.175 177 M HA -0.098 4.382 4.480 0.001 0.000 0.264 177 M C 1.634 178.076 176.300 0.237 0.000 1.063 177 M CA 1.979 57.462 55.300 0.304 0.000 1.119 177 M CB -0.796 32.035 32.600 0.386 0.000 1.377 177 M HN 0.492 nan 8.290 nan 0.000 0.415 178 N N -1.220 117.587 118.700 0.180 0.000 2.166 178 N HA -0.128 4.612 4.740 0.001 0.000 0.186 178 N C 1.240 176.799 175.510 0.083 0.000 1.019 178 N CA 2.008 55.144 53.050 0.143 0.000 0.856 178 N CB -0.119 38.439 38.487 0.118 0.000 0.993 178 N HN 0.451 nan 8.380 nan 0.000 0.426 179 T N -0.468 114.106 114.554 0.034 0.000 2.770 179 T HA 0.001 4.351 4.350 0.001 0.000 0.263 179 T C 1.897 176.529 174.700 -0.113 0.000 1.039 179 T CA 1.186 63.244 62.100 -0.070 0.000 1.142 179 T CB -0.629 68.156 68.868 -0.139 0.000 0.868 179 T HN 0.383 nan 8.240 nan 0.000 0.435 180 A N 1.342 124.163 122.820 0.002 0.000 1.908 180 A HA -0.035 4.286 4.320 0.001 0.000 0.218 180 A C 2.309 180.028 177.584 0.225 0.000 1.181 180 A CA 1.317 53.454 52.037 0.167 0.000 0.627 180 A CB -0.952 18.272 19.000 0.374 0.000 0.818 180 A HN 0.466 nan 8.150 nan 0.000 0.445 181 L N -0.774 120.566 121.223 0.194 0.000 2.046 181 L HA -0.172 4.168 4.340 0.001 0.000 0.208 181 L C 2.487 179.413 176.870 0.093 0.000 1.077 181 L CA 1.257 56.190 54.840 0.154 0.000 0.747 181 L CB -0.444 41.703 42.059 0.146 0.000 0.896 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 I N -0.507 120.108 120.570 0.074 0.000 2.202 182 I HA -0.312 3.859 4.170 0.001 0.000 0.242 182 I C 2.380 178.591 176.117 0.158 0.000 1.091 182 I CA 1.340 62.706 61.300 0.109 0.000 1.368 182 I CB -0.224 37.828 38.000 0.087 0.000 1.058 182 I HN 0.195 nan 8.210 nan 0.000 0.410 183 L N -0.763 120.450 121.223 -0.017 0.000 2.131 183 L HA -0.225 4.115 4.340 0.001 0.000 0.210 183 L C 1.920 178.780 176.870 -0.017 0.000 1.092 183 L CA 1.341 56.102 54.840 -0.132 0.000 0.759 183 L CB -0.438 41.263 42.059 -0.595 0.000 0.903 183 L HN 0.269 nan 8.230 nan 0.000 0.435 184 Y N -0.597 119.729 120.300 0.044 0.000 2.461 184 Y HA 0.006 4.556 4.550 0.000 0.000 0.277 184 Y C 2.431 178.290 175.900 -0.067 0.000 1.182 184 Y CA -0.036 58.013 58.100 -0.085 0.000 1.276 184 Y CB -0.675 37.632 38.460 -0.254 0.000 1.087 184 Y HN 0.073 nan 8.280 nan 0.000 0.519 185 T N -0.438 114.153 114.554 0.061 0.000 2.635 185 T HA -0.182 4.168 4.350 0.001 0.000 0.267 185 T C 0.421 174.874 174.700 -0.412 0.000 1.040 185 T CA 2.050 63.986 62.100 -0.273 0.000 1.156 185 T CB -0.154 68.414 68.868 -0.501 0.000 0.863 185 T HN 0.253 nan 8.240 nan 0.000 0.430 186 D N -1.984 118.280 120.400 -0.227 0.000 2.622 186 D HA 0.290 4.930 4.640 0.001 0.000 0.255 186 D C -1.197 175.363 176.300 0.434 0.000 1.246 186 D CA -0.672 53.311 54.000 -0.028 0.000 0.795 186 D CB 1.103 41.737 40.800 -0.277 0.000 1.369 186 D HN 0.124 nan 8.370 nan 0.000 0.425 187 H N 2.151 121.405 119.070 0.306 0.000 3.186 187 H HA 0.169 4.725 4.556 0.001 0.000 0.219 187 H C 0.221 175.708 175.328 0.266 0.000 1.393 187 H CA 0.214 56.469 56.048 0.347 0.000 1.183 187 H CB 0.288 30.277 29.762 0.380 0.000 2.346 187 H HN 0.728 nan 8.280 nan 0.000 0.535 188 E N -0.310 120.032 120.200 0.237 0.000 3.043 188 E HA -0.277 4.074 4.350 0.001 0.000 0.368 188 E C -0.593 175.931 176.600 -0.127 0.000 1.459 188 E CA 2.082 58.552 56.400 0.117 0.000 1.337 188 E CB -1.041 28.691 29.700 0.053 0.000 1.696 188 E HN 0.202 nan 8.360 nan 0.000 0.520 189 V N -0.405 119.477 119.914 -0.054 0.000 2.326 189 V HA 0.530 4.651 4.120 0.001 0.000 0.254 189 V C -2.007 174.093 176.094 0.010 0.000 1.022 189 V CA -0.761 61.490 62.300 -0.081 0.000 1.074 189 V CB 0.488 32.255 31.823 -0.092 0.000 1.305 189 V HN 0.297 nan 8.190 nan 0.000 0.506 190 P HA 0.326 nan 4.420 nan 0.000 0.282 190 P C 1.274 178.540 177.300 -0.057 0.000 1.286 190 P CA 0.491 63.624 63.100 0.056 0.000 0.777 190 P CB 1.169 33.022 31.700 0.254 0.000 1.184 191 A N 0.437 123.085 122.820 -0.287 0.000 1.908 191 A HA -0.197 4.123 4.320 0.001 0.000 0.218 191 A C 2.351 179.869 177.584 -0.111 0.000 1.181 191 A CA 2.675 54.554 52.037 -0.262 0.000 0.627 191 A CB -1.855 16.904 19.000 -0.401 0.000 0.818 191 A HN 0.685 nan 8.150 nan 0.000 0.445 192 S N -0.625 115.109 115.700 0.056 0.000 2.343 192 S HA -0.176 4.294 4.470 0.001 0.000 0.219 192 S C 1.894 176.494 174.600 0.000 0.000 1.033 192 S CA 1.977 60.264 58.200 0.145 0.000 1.014 192 S CB -1.476 62.050 63.200 0.543 0.000 0.915 192 S HN 0.501 nan 8.310 nan 0.000 0.435 193 T N 2.178 116.867 114.554 0.226 0.000 2.759 193 T HA -0.094 4.256 4.350 0.001 0.000 0.269 193 T C 2.002 176.750 174.700 0.079 0.000 1.042 193 T CA 1.924 64.145 62.100 0.201 0.000 1.140 193 T CB -1.111 67.876 68.868 0.197 0.000 0.864 193 T HN 0.592 nan 8.240 nan 0.000 0.455 194 T N 2.120 116.667 114.554 -0.011 0.000 2.674 194 T HA -0.056 4.294 4.350 0.001 0.000 0.265 194 T C 2.463 177.091 174.700 -0.121 0.000 1.039 194 T CA 1.251 63.304 62.100 -0.077 0.000 1.150 194 T CB -0.710 68.107 68.868 -0.084 0.000 0.864 194 T HN 0.456 nan 8.240 nan 0.000 0.427 195 A N 1.534 124.277 122.820 -0.128 0.000 1.892 195 A HA -0.007 4.314 4.320 0.001 0.000 0.218 195 A C 2.652 180.093 177.584 -0.239 0.000 1.188 195 A CA 2.136 54.072 52.037 -0.169 0.000 0.631 195 A CB -1.505 17.397 19.000 -0.164 0.000 0.822 195 A HN 0.532 nan 8.150 nan 0.000 0.447 196 G N -0.517 108.126 108.800 -0.261 0.000 2.418 196 G HA2 -0.151 3.809 3.960 0.001 0.000 0.217 196 G HA3 -0.151 3.809 3.960 0.001 0.000 0.217 196 G C 1.566 176.028 174.900 -0.730 0.000 1.158 196 G CA 1.028 45.825 45.100 -0.505 0.000 0.771 196 G HN 0.438 nan 8.290 nan 0.000 0.545 197 L N 0.203 121.230 121.223 -0.327 0.000 2.083 197 L HA -0.079 4.261 4.340 0.001 0.000 0.209 197 L C 2.997 179.591 176.870 -0.461 0.000 1.083 197 L CA 0.389 54.999 54.840 -0.383 0.000 0.752 197 L CB -0.340 41.541 42.059 -0.297 0.000 0.899 197 L HN 0.095 nan 8.230 nan 0.000 0.433 198 V N -0.098 119.615 119.914 -0.334 0.000 2.343 198 V HA -0.303 3.817 4.120 0.001 0.000 0.247 198 V C 2.702 178.657 176.094 -0.232 0.000 1.051 198 V CA 1.838 63.985 62.300 -0.255 0.000 1.036 198 V CB -0.892 30.822 31.823 -0.181 0.000 0.654 198 V HN 0.491 nan 8.190 nan 0.000 0.451 199 A N -0.381 122.279 122.820 -0.267 0.000 1.855 199 A HA -0.146 4.174 4.320 0.001 0.000 0.215 199 A C 2.340 179.803 177.584 -0.201 0.000 1.191 199 A CA 1.930 53.834 52.037 -0.221 0.000 0.613 199 A CB -0.728 18.121 19.000 -0.252 0.000 0.829 199 A HN 0.318 nan 8.150 nan 0.000 0.442 200 V N 1.219 120.943 119.914 -0.316 0.000 2.759 200 V HA -0.183 3.938 4.120 0.001 0.000 0.256 200 V C 2.846 178.829 176.094 -0.184 0.000 1.080 200 V CA 2.055 64.216 62.300 -0.233 0.000 1.101 200 V CB -0.600 30.980 31.823 -0.405 0.000 0.698 200 V HN 0.833 nan 8.190 nan 0.000 0.477 201 S N 0.506 116.090 115.700 -0.193 0.000 2.474 201 S HA -0.165 4.305 4.470 0.001 0.000 0.235 201 S C 1.904 176.491 174.600 -0.022 0.000 0.997 201 S CA 1.465 59.629 58.200 -0.059 0.000 0.949 201 S CB -0.618 62.527 63.200 -0.091 0.000 0.766 201 S HN 0.735 nan 8.310 nan 0.000 0.517 202 T N -0.444 114.088 114.554 -0.037 0.000 3.148 202 T HA 0.340 4.690 4.350 0.001 0.000 0.253 202 T C 0.907 175.631 174.700 0.039 0.000 1.134 202 T CA 0.291 62.389 62.100 -0.002 0.000 1.051 202 T CB -0.821 68.041 68.868 -0.009 0.000 0.959 202 T HN 0.528 nan 8.240 nan 0.000 0.525 203 L N 0.255 121.508 121.223 0.050 0.000 4.351 203 L HA -0.172 4.169 4.340 0.001 0.000 0.410 203 L C 0.704 177.779 176.870 0.342 0.000 1.150 203 L CA 0.014 54.953 54.840 0.166 0.000 0.961 203 L CB -2.715 39.430 42.059 0.143 0.000 2.130 203 L HN 0.467 nan 8.230 nan 0.000 0.787 204 S N 0.342 116.190 115.700 0.246 0.000 2.608 204 S HA 0.310 4.780 4.470 0.001 0.000 0.261 204 S C 0.380 175.203 174.600 0.372 0.000 1.314 204 S CA 0.152 58.486 58.200 0.222 0.000 0.992 204 S CB 0.928 64.171 63.200 0.072 0.000 0.935 204 S HN 0.434 nan 8.310 nan 0.000 0.564 205 D N 1.456 121.938 120.400 0.136 0.000 2.360 205 D HA 0.132 4.773 4.640 0.001 0.000 0.242 205 D C 1.234 177.320 176.300 -0.356 0.000 1.184 205 D CA -0.415 53.449 54.000 -0.226 0.000 0.930 205 D CB 0.276 40.876 40.800 -0.332 0.000 1.161 205 D HN 0.461 nan 8.370 nan 0.000 0.447 206 M N 0.558 119.524 119.600 -1.055 0.000 2.106 206 M HA -0.178 4.302 4.480 0.001 0.000 0.259 206 M C 1.200 177.244 176.300 -0.425 0.000 1.068 206 M CA 1.602 56.533 55.300 -0.615 0.000 1.100 206 M CB -0.374 31.631 32.600 -0.991 0.000 1.351 206 M HN 0.599 nan 8.290 nan 0.000 0.404 207 Y N -0.942 119.160 120.300 -0.331 0.000 2.293 207 Y HA -0.093 4.458 4.550 0.000 0.000 0.291 207 Y C 2.565 178.388 175.900 -0.129 0.000 1.137 207 Y CA 1.342 59.342 58.100 -0.167 0.000 1.202 207 Y CB -1.077 37.278 38.460 -0.174 0.000 0.990 207 Y HN 0.256 nan 8.280 nan 0.000 0.537 208 S N -0.044 115.642 115.700 -0.023 0.000 2.368 208 S HA -0.150 4.320 4.470 0.001 0.000 0.224 208 S C 2.465 176.974 174.600 -0.152 0.000 1.029 208 S CA 1.142 59.302 58.200 -0.067 0.000 0.988 208 S CB -1.006 62.157 63.200 -0.062 0.000 0.838 208 S HN 0.657 nan 8.310 nan 0.000 0.462 209 G N 1.879 110.536 108.800 -0.237 0.000 2.440 209 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 209 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 209 G C 1.327 176.050 174.900 -0.295 0.000 1.154 209 G CA 0.853 45.650 45.100 -0.505 0.000 0.767 209 G HN 0.500 nan 8.290 nan 0.000 0.552 210 I N 0.893 121.447 120.570 -0.027 0.000 2.286 210 I HA -0.149 4.021 4.170 0.001 0.000 0.248 210 I C 2.945 178.955 176.117 -0.178 0.000 1.115 210 I CA 1.421 62.717 61.300 -0.006 0.000 1.392 210 I CB -0.431 37.671 38.000 0.170 0.000 1.065 210 I HN 0.106 nan 8.210 nan 0.000 0.418 211 T N 0.775 115.263 114.554 -0.109 0.000 2.737 211 T HA -0.122 4.229 4.350 0.001 0.000 0.265 211 T C 2.106 176.703 174.700 -0.170 0.000 1.038 211 T CA 1.391 63.429 62.100 -0.103 0.000 1.144 211 T CB -0.335 68.501 68.868 -0.055 0.000 0.866 211 T HN 0.462 nan 8.240 nan 0.000 0.434 212 A N 1.478 124.173 122.820 -0.208 0.000 1.933 212 A HA 0.191 4.511 4.320 0.001 0.000 0.218 212 A C 2.640 180.049 177.584 -0.293 0.000 1.175 212 A CA 1.755 53.659 52.037 -0.221 0.000 0.628 212 A CB -1.075 17.786 19.000 -0.231 0.000 0.814 212 A HN 0.505 nan 8.150 nan 0.000 0.444 213 A N -0.157 122.382 122.820 -0.469 0.000 1.877 213 A HA -0.054 4.266 4.320 0.001 0.000 0.216 213 A C 2.164 179.374 177.584 -0.625 0.000 1.186 213 A CA 1.500 53.072 52.037 -0.775 0.000 0.620 213 A CB -0.661 17.309 19.000 -1.717 0.000 0.822 213 A HN 0.462 nan 8.150 nan 0.000 0.443 214 L N -0.659 120.249 121.223 -0.525 0.000 2.042 214 L HA -0.244 4.096 4.340 0.001 0.000 0.210 214 L C 3.112 179.927 176.870 -0.093 0.000 1.076 214 L CA 1.124 55.866 54.840 -0.163 0.000 0.749 214 L CB -0.545 41.483 42.059 -0.051 0.000 0.893 214 L HN 0.456 nan 8.230 nan 0.000 0.432 215 A N -0.105 122.646 122.820 -0.116 0.000 1.908 215 A HA -0.239 4.081 4.320 0.001 0.000 0.218 215 A C 2.495 180.048 177.584 -0.052 0.000 1.181 215 A CA 2.044 54.035 52.037 -0.075 0.000 0.627 215 A CB -0.741 18.209 19.000 -0.085 0.000 0.818 215 A HN 0.439 nan 8.150 nan 0.000 0.445 216 A N -0.863 121.921 122.820 -0.059 0.000 1.872 216 A HA 0.056 4.377 4.320 0.001 0.000 0.214 216 A C 2.101 179.746 177.584 0.102 0.000 1.187 216 A CA 1.495 53.533 52.037 0.001 0.000 0.614 216 A CB -0.624 18.364 19.000 -0.021 0.000 0.826 216 A HN 0.634 nan 8.150 nan 0.000 0.442 217 L N 0.108 121.393 121.223 0.104 0.000 2.187 217 L HA -0.142 4.198 4.340 0.001 0.000 0.213 217 L C 2.256 179.071 176.870 -0.091 0.000 1.100 217 L CA 2.231 57.074 54.840 0.005 0.000 0.765 217 L CB -0.358 41.672 42.059 -0.048 0.000 0.904 217 L HN 0.452 nan 8.230 nan 0.000 0.437 218 K N -0.304 120.074 120.400 -0.037 0.000 2.280 218 K HA -0.052 4.269 4.320 0.001 0.000 0.202 218 K C 0.897 177.489 176.600 -0.013 0.000 1.047 218 K CA 0.658 56.922 56.287 -0.037 0.000 0.942 218 K CB -0.374 32.112 32.500 -0.024 0.000 0.739 218 K HN 0.454 nan 8.250 nan 0.000 0.457 219 G N 1.266 110.077 108.800 0.019 0.000 2.442 219 G HA2 0.109 4.070 3.960 0.001 0.000 0.249 219 G HA3 0.109 4.070 3.960 0.001 0.000 0.249 219 G C -2.077 172.855 174.900 0.053 0.000 1.263 219 G CA -1.198 43.923 45.100 0.036 0.000 0.846 219 G HN 0.040 nan 8.290 nan 0.000 0.555 220 P HA -0.109 nan 4.420 nan 0.000 0.217 220 P C 1.784 179.131 177.300 0.079 0.000 1.148 220 P CA 0.847 63.978 63.100 0.053 0.000 0.828 220 P CB 0.175 31.899 31.700 0.039 0.000 0.783 221 L N -3.447 117.825 121.223 0.081 0.000 2.554 221 L HA -0.012 4.329 4.340 0.001 0.000 0.226 221 L C 1.882 178.850 176.870 0.163 0.000 1.137 221 L CA 0.544 55.439 54.840 0.093 0.000 0.863 221 L CB -0.582 41.507 42.059 0.049 0.000 0.985 221 L HN 0.169 nan 8.230 nan 0.000 0.451 222 H N -0.537 118.555 119.070 0.035 0.000 4.150 222 H HA 0.302 4.858 4.556 0.001 0.000 0.267 222 H C 1.551 176.916 175.328 0.061 0.000 1.481 222 H CA 0.293 56.367 56.048 0.043 0.000 1.230 222 H CB -0.173 29.589 29.762 -0.001 0.000 0.975 222 H HN -0.164 nan 8.280 nan 0.000 0.637 223 G N -0.699 107.888 108.800 -0.355 0.000 2.470 223 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 223 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 223 G C 1.543 176.393 174.900 -0.083 0.000 1.121 223 G CA 0.770 45.623 45.100 -0.411 0.000 0.766 223 G HN 0.632 nan 8.290 nan 0.000 0.553 224 G N 0.918 109.697 108.800 -0.034 0.000 2.479 224 G HA2 0.043 4.003 3.960 0.001 0.000 0.220 224 G HA3 0.043 4.003 3.960 0.001 0.000 0.220 224 G C 1.875 176.812 174.900 0.061 0.000 1.115 224 G CA 1.265 46.375 45.100 0.016 0.000 0.757 224 G HN 0.602 nan 8.290 nan 0.000 0.560 225 A N 1.008 123.885 122.820 0.095 0.000 2.015 225 A HA 0.325 4.645 4.320 0.001 0.000 0.219 225 A C 2.757 180.408 177.584 0.112 0.000 1.163 225 A CA 1.825 53.928 52.037 0.110 0.000 0.646 225 A CB -0.543 18.549 19.000 0.152 0.000 0.806 225 A HN 0.728 nan 8.150 nan 0.000 0.448 226 A N -0.191 122.728 122.820 0.164 0.000 1.986 226 A HA -0.219 4.101 4.320 0.001 0.000 0.220 226 A C 2.000 179.715 177.584 0.219 0.000 1.171 226 A CA 1.972 54.129 52.037 0.199 0.000 0.640 226 A CB -0.356 18.816 19.000 0.286 0.000 0.811 226 A HN 0.720 nan 8.150 nan 0.000 0.451 227 E N -0.978 119.335 120.200 0.188 0.000 2.162 227 E HA 0.195 4.546 4.350 0.001 0.000 0.193 227 E C 2.004 178.633 176.600 0.048 0.000 0.953 227 E CA 0.610 57.122 56.400 0.187 0.000 0.849 227 E CB -0.175 29.577 29.700 0.085 0.000 0.810 227 E HN 0.445 nan 8.360 nan 0.000 0.470 228 A N 1.169 124.001 122.820 0.020 0.000 2.019 228 A HA -0.018 4.302 4.320 0.001 0.000 0.219 228 A C 2.283 179.803 177.584 -0.107 0.000 1.164 228 A CA 1.533 53.560 52.037 -0.016 0.000 0.644 228 A CB -0.555 18.460 19.000 0.025 0.000 0.805 228 A HN 0.399 nan 8.150 nan 0.000 0.449 229 A N -0.144 122.574 122.820 -0.169 0.000 1.854 229 A HA -0.011 4.309 4.320 0.001 0.000 0.214 229 A C 2.139 179.082 177.584 -1.067 0.000 1.192 229 A CA 1.347 53.130 52.037 -0.423 0.000 0.611 229 A CB -0.560 18.270 19.000 -0.284 0.000 0.832 229 A HN 0.593 nan 8.150 nan 0.000 0.442 230 I N -0.502 119.595 120.570 -0.789 0.000 2.493 230 I HA -0.154 4.016 4.170 0.001 0.000 0.254 230 I C 2.507 178.333 176.117 -0.484 0.000 1.160 230 I CA 1.108 61.930 61.300 -0.798 0.000 1.445 230 I CB -0.075 37.847 38.000 -0.131 0.000 1.086 230 I HN 0.319 nan 8.210 nan 0.000 0.433 231 A N 0.214 122.861 122.820 -0.288 0.000 1.940 231 A HA -0.285 4.035 4.320 0.001 0.000 0.219 231 A C 2.167 179.632 177.584 -0.199 0.000 1.176 231 A CA 1.853 53.801 52.037 -0.148 0.000 0.631 231 A CB -0.612 18.351 19.000 -0.062 0.000 0.814 231 A HN 0.617 nan 8.150 nan 0.000 0.446 232 Q N -1.221 118.363 119.800 -0.360 0.000 2.050 232 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 232 Q C 1.837 177.580 176.000 -0.429 0.000 0.980 232 Q CA 1.693 57.257 55.803 -0.398 0.000 0.840 232 Q CB -0.379 28.114 28.738 -0.407 0.000 0.898 232 Q HN 0.739 nan 8.270 nan 0.000 0.424 233 F N 0.956 120.720 119.950 -0.310 0.000 2.134 233 F HA -0.148 4.379 4.527 0.000 0.000 0.299 233 F C 1.985 177.672 175.800 -0.189 0.000 1.097 233 F CA 1.173 59.008 58.000 -0.277 0.000 1.264 233 F CB -1.130 37.737 39.000 -0.221 0.000 1.001 233 F HN 0.136 nan 8.300 nan 0.000 0.479 234 D N 0.083 120.498 120.400 0.024 0.000 2.218 234 D HA -0.201 4.440 4.640 0.001 0.000 0.204 234 D C 2.033 178.327 176.300 -0.009 0.000 0.976 234 D CA 1.238 55.252 54.000 0.023 0.000 0.853 234 D CB -0.176 40.642 40.800 0.030 0.000 0.939 234 D HN 0.427 nan 8.370 nan 0.000 0.481 235 E N -0.734 119.428 120.200 -0.063 0.000 2.230 235 E HA -0.029 4.322 4.350 0.001 0.000 0.192 235 E C 2.033 178.599 176.600 -0.057 0.000 0.987 235 E CA 0.303 56.685 56.400 -0.029 0.000 0.841 235 E CB 0.096 29.811 29.700 0.026 0.000 0.783 235 E HN 0.417 nan 8.360 nan 0.000 0.481 236 I N 0.329 120.788 120.570 -0.186 0.000 2.406 236 I HA -0.209 3.962 4.170 0.001 0.000 0.249 236 I C 1.423 177.528 176.117 -0.021 0.000 1.122 236 I CA 0.444 61.651 61.300 -0.154 0.000 1.431 236 I CB 0.045 37.879 38.000 -0.277 0.000 1.087 236 I HN -0.010 nan 8.210 nan 0.000 0.424 237 K N -0.346 120.046 120.400 -0.014 0.000 10.392 237 K HA -0.283 4.037 4.320 0.001 0.000 0.519 237 K C 0.523 177.134 176.600 0.019 0.000 0.376 237 K CA 2.055 58.351 56.287 0.016 0.000 1.951 237 K CB -1.650 30.869 32.500 0.031 0.000 0.744 237 K HN 0.344 nan 8.250 nan 0.000 1.160 238 D N 2.347 122.765 120.400 0.029 0.000 2.249 238 D HA 0.175 4.815 4.640 0.001 0.000 0.246 238 D C -1.493 174.828 176.300 0.035 0.000 1.114 238 D CA -1.878 52.142 54.000 0.035 0.000 0.854 238 D CB 1.395 42.222 40.800 0.045 0.000 1.132 238 D HN -0.004 nan 8.370 nan 0.000 0.461 239 P HA -0.127 nan 4.420 nan 0.000 0.218 239 P C 0.917 178.255 177.300 0.063 0.000 1.148 239 P CA 0.763 63.879 63.100 0.027 0.000 0.822 239 P CB 0.242 31.949 31.700 0.011 0.000 0.784 240 A N -0.507 122.351 122.820 0.064 0.000 2.066 240 A HA -0.039 4.281 4.320 0.001 0.000 0.218 240 A C 2.071 179.711 177.584 0.093 0.000 1.157 240 A CA 1.099 53.182 52.037 0.078 0.000 0.670 240 A CB -1.050 17.986 19.000 0.061 0.000 0.804 240 A HN 0.033 nan 8.150 nan 0.000 0.453 241 M N -0.395 119.262 119.600 0.095 0.000 2.619 241 M HA 0.003 4.484 4.480 0.001 0.000 0.251 241 M C 1.875 178.280 176.300 0.175 0.000 1.106 241 M CA 0.552 55.924 55.300 0.120 0.000 1.086 241 M CB -0.926 31.744 32.600 0.116 0.000 1.465 241 M HN 0.232 nan 8.290 nan 0.000 0.506 242 V N 0.509 120.532 119.914 0.180 0.000 2.255 242 V HA -0.258 3.863 4.120 0.001 0.000 0.247 242 V C 2.522 178.788 176.094 0.286 0.000 1.051 242 V CA 1.749 64.203 62.300 0.257 0.000 1.018 242 V CB -0.554 31.436 31.823 0.278 0.000 0.641 242 V HN 0.403 nan 8.190 nan 0.000 0.445 243 E N 0.088 120.350 120.200 0.103 0.000 2.049 243 E HA -0.282 4.069 4.350 0.001 0.000 0.198 243 E C 2.316 178.933 176.600 0.029 0.000 1.007 243 E CA 1.696 57.990 56.400 -0.177 0.000 0.809 243 E CB -0.309 29.229 29.700 -0.271 0.000 0.749 243 E HN 0.525 nan 8.360 nan 0.000 0.450 244 K N -0.395 120.054 120.400 0.081 0.000 2.032 244 K HA -0.198 4.123 4.320 0.001 0.000 0.209 244 K C 2.091 178.774 176.600 0.138 0.000 1.048 244 K CA 1.520 57.856 56.287 0.082 0.000 0.927 244 K CB -0.389 32.162 32.500 0.085 0.000 0.712 244 K HN 0.150 nan 8.250 nan 0.000 0.441 245 W N 0.562 121.900 121.300 0.063 0.000 2.358 245 W HA -0.239 4.421 4.660 0.001 0.000 0.303 245 W C 1.869 178.458 176.519 0.115 0.000 1.208 245 W CA 1.703 59.100 57.345 0.088 0.000 1.274 245 W CB -0.504 29.029 29.460 0.120 0.000 1.138 245 W HN 0.112 nan 8.180 nan 0.000 0.515 246 F N 1.641 121.772 119.950 0.301 0.000 2.102 246 F HA -0.294 4.234 4.527 0.001 0.000 0.298 246 F C 2.209 177.945 175.800 -0.107 0.000 1.105 246 F CA 2.246 60.328 58.000 0.136 0.000 1.239 246 F CB -0.636 38.467 39.000 0.170 0.000 0.991 246 F HN -0.199 nan 8.300 nan 0.000 0.474 247 N N 0.621 119.249 118.700 -0.120 0.000 2.166 247 N HA -0.170 4.570 4.740 0.001 0.000 0.186 247 N C 1.280 176.633 175.510 -0.262 0.000 1.019 247 N CA 1.594 54.505 53.050 -0.233 0.000 0.856 247 N CB -0.594 37.820 38.487 -0.121 0.000 0.993 247 N HN 0.363 nan 8.380 nan 0.000 0.426 248 D N 0.247 120.500 120.400 -0.245 0.000 2.183 248 D HA -0.002 4.638 4.640 0.001 0.000 0.203 248 D C 1.374 177.450 176.300 -0.374 0.000 0.969 248 D CA 0.808 54.650 54.000 -0.264 0.000 0.842 248 D CB -0.028 40.642 40.800 -0.216 0.000 0.957 248 D HN 0.289 nan 8.370 nan 0.000 0.484 249 N N -0.571 117.782 118.700 -0.579 0.000 2.510 249 N HA 0.056 4.797 4.740 0.001 0.000 0.186 249 N C 1.438 176.665 175.510 -0.473 0.000 1.051 249 N CA 0.219 52.888 53.050 -0.634 0.000 0.877 249 N CB 1.168 38.952 38.487 -1.171 0.000 1.183 249 N HN 0.101 nan 8.380 nan 0.000 0.443 250 I N 0.957 121.212 120.570 -0.525 0.000 2.899 250 I HA 0.065 4.236 4.170 0.001 0.000 0.257 250 I C 2.096 178.003 176.117 -0.350 0.000 1.115 250 I CA 0.336 61.401 61.300 -0.393 0.000 1.451 250 I CB -0.828 36.923 38.000 -0.414 0.000 1.251 250 I HN -0.101 nan 8.210 nan 0.000 0.456 251 I N 2.842 123.089 120.570 -0.538 0.000 2.252 251 I HA -0.235 3.936 4.170 0.001 0.000 0.245 251 I C 2.137 178.118 176.117 -0.226 0.000 1.102 251 I CA 1.346 62.412 61.300 -0.390 0.000 1.385 251 I CB -1.446 36.287 38.000 -0.446 0.000 1.064 251 I HN 0.419 nan 8.210 nan 0.000 0.414 252 N N 1.828 120.394 118.700 -0.223 0.000 2.585 252 N HA -0.122 4.619 4.740 0.001 0.000 0.188 252 N C 1.445 176.882 175.510 -0.122 0.000 1.102 252 N CA 1.189 54.147 53.050 -0.155 0.000 0.920 252 N CB -0.541 37.854 38.487 -0.154 0.000 0.963 252 N HN 0.442 nan 8.380 nan 0.000 0.447 253 G N 0.263 108.988 108.800 -0.125 0.000 2.132 253 G HA2 -0.350 3.610 3.960 0.001 0.000 0.234 253 G HA3 -0.350 3.610 3.960 0.001 0.000 0.234 253 G C 0.666 175.514 174.900 -0.086 0.000 0.989 253 G CA 0.534 45.585 45.100 -0.082 0.000 0.676 253 G HN 0.545 nan 8.290 nan 0.000 0.522 254 K N -0.328 120.000 120.400 -0.120 0.000 2.044 254 K HA 0.118 4.439 4.320 0.001 0.000 0.204 254 K C 1.133 177.676 176.600 -0.095 0.000 1.049 254 K CA 1.287 57.508 56.287 -0.111 0.000 0.945 254 K CB -0.010 32.404 32.500 -0.143 0.000 0.724 254 K HN 0.444 nan 8.250 nan 0.000 0.440 255 K N 0.054 120.385 120.400 -0.114 0.000 2.482 255 K HA 0.348 4.668 4.320 0.001 0.000 0.257 255 K C -0.989 175.573 176.600 -0.063 0.000 0.969 255 K CA -0.911 55.330 56.287 -0.077 0.000 0.842 255 K CB 2.199 34.653 32.500 -0.077 0.000 1.359 255 K HN -0.080 nan 8.250 nan 0.000 0.441 256 R N 0.727 121.207 120.500 -0.032 0.000 2.531 256 R HA 0.210 4.550 4.340 0.001 0.000 0.273 256 R C -0.350 175.960 176.300 0.018 0.000 1.070 256 R CA -0.858 55.217 56.100 -0.042 0.000 1.112 256 R CB 0.343 30.623 30.300 -0.032 0.000 1.049 256 R HN 0.288 nan 8.270 nan 0.000 0.508 257 L N 3.815 125.031 121.223 -0.013 0.000 2.342 257 L HA 0.147 4.487 4.340 0.001 0.000 0.285 257 L C -0.487 176.506 176.870 0.204 0.000 1.095 257 L CA 0.329 55.245 54.840 0.128 0.000 0.843 257 L CB 0.472 42.547 42.059 0.026 0.000 1.201 257 L HN 0.449 nan 8.230 nan 0.000 0.445 258 M N 4.882 124.628 119.600 0.243 0.000 2.219 258 M HA 0.286 4.766 4.480 0.001 0.000 0.353 258 M C 1.387 177.899 176.300 0.353 0.000 1.304 258 M CA 0.587 56.019 55.300 0.219 0.000 1.115 258 M CB -0.172 32.501 32.600 0.121 0.000 1.664 258 M HN 0.828 nan 8.290 nan 0.000 0.459 259 G N 2.671 111.677 108.800 0.343 0.000 2.175 259 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 259 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 259 G C -0.209 174.917 174.900 0.376 0.000 0.982 259 G CA -0.492 44.878 45.100 0.450 0.000 0.641 259 G HN 0.556 nan 8.290 nan 0.000 0.527 260 F N 0.698 120.720 119.950 0.121 0.000 2.522 260 F HA 0.608 5.136 4.527 0.001 0.000 0.324 260 F C 0.854 176.675 175.800 0.035 0.000 1.077 260 F CA 0.301 58.309 58.000 0.014 0.000 0.944 260 F CB 2.311 41.289 39.000 -0.037 0.000 1.175 260 F HN 0.955 nan 8.300 nan 0.000 0.468 261 G N 2.320 111.225 108.800 0.174 0.000 2.692 261 G HA2 0.075 4.036 3.960 0.001 0.000 0.686 261 G HA3 0.075 4.036 3.960 0.001 0.000 0.686 261 G C -1.911 173.150 174.900 0.267 0.000 1.243 261 G CA -0.893 44.319 45.100 0.186 0.000 0.782 261 G HN 1.013 nan 8.290 nan 0.000 0.625 262 H N 0.631 119.791 119.070 0.149 0.000 3.094 262 H HA 0.413 4.970 4.556 0.001 0.000 0.346 262 H C 1.182 176.590 175.328 0.134 0.000 1.238 262 H CA -0.299 55.854 56.048 0.173 0.000 1.209 262 H CB 1.823 31.747 29.762 0.271 0.000 1.911 262 H HN 0.641 nan 8.280 nan 0.000 0.540 263 R N 2.174 122.597 120.500 -0.127 0.000 2.115 263 R HA -0.017 4.323 4.340 0.001 0.000 0.230 263 R C 0.674 177.036 176.300 0.104 0.000 1.111 263 R CA 2.143 58.230 56.100 -0.023 0.000 0.976 263 R CB -0.350 29.889 30.300 -0.103 0.000 0.870 263 R HN 0.335 nan 8.270 nan 0.000 0.445 264 V N -1.096 118.993 119.914 0.292 0.000 2.490 264 V HA 0.109 4.229 4.120 0.001 0.000 0.238 264 V C 0.423 176.603 176.094 0.143 0.000 1.056 264 V CA 0.308 62.715 62.300 0.178 0.000 1.075 264 V CB -0.453 31.390 31.823 0.034 0.000 0.746 264 V HN 0.081 nan 8.190 nan 0.000 0.479 265 Y N 1.928 122.420 120.300 0.321 0.000 2.605 265 Y HA 0.122 4.673 4.550 0.001 0.000 0.336 265 Y C 1.372 177.362 175.900 0.150 0.000 1.111 265 Y CA 0.030 58.189 58.100 0.098 0.000 1.422 265 Y CB 0.422 38.821 38.460 -0.103 0.000 1.193 265 Y HN 0.055 nan 8.280 nan 0.000 0.526 266 K N 1.897 122.460 120.400 0.273 0.000 2.397 266 K HA 0.111 4.431 4.320 0.001 0.000 0.202 266 K C 0.445 177.153 176.600 0.179 0.000 1.022 266 K CA 0.131 56.568 56.287 0.251 0.000 1.141 266 K CB 0.670 33.286 32.500 0.193 0.000 0.857 266 K HN 0.602 nan 8.250 nan 0.000 0.514 267 T N -1.420 113.148 114.554 0.022 0.000 2.742 267 T HA 0.273 4.623 4.350 0.001 0.000 0.282 267 T C -1.285 173.191 174.700 -0.373 0.000 1.025 267 T CA -0.644 61.197 62.100 -0.432 0.000 1.020 267 T CB 0.633 69.347 68.868 -0.258 0.000 1.317 267 T HN 0.040 nan 8.240 nan 0.000 0.538 268 Y N 2.474 122.422 120.300 -0.588 0.000 2.721 268 Y HA 0.162 4.712 4.550 0.001 0.000 0.329 268 Y C 0.851 176.519 175.900 -0.386 0.000 1.211 268 Y CA 0.351 58.257 58.100 -0.323 0.000 1.512 268 Y CB 0.297 38.609 38.460 -0.247 0.000 1.249 268 Y HN 0.515 nan 8.280 nan 0.000 0.549 269 D N 8.697 128.850 120.400 -0.412 0.000 2.401 269 D HA 0.018 4.658 4.640 0.001 0.000 0.254 269 D C -1.565 174.559 176.300 -0.292 0.000 1.192 269 D CA -1.792 51.832 54.000 -0.627 0.000 0.885 269 D CB 1.397 41.916 40.800 -0.469 0.000 1.147 269 D HN 0.341 nan 8.370 nan 0.000 0.478 270 P HA -0.195 nan 4.420 nan 0.000 0.216 270 P C 1.072 178.301 177.300 -0.120 0.000 1.157 270 P CA 1.357 64.350 63.100 -0.179 0.000 0.880 270 P CB 0.251 31.855 31.700 -0.159 0.000 0.791 271 R N -0.327 120.098 120.500 -0.126 0.000 2.148 271 R HA 0.032 4.372 4.340 0.001 0.000 0.227 271 R C 2.495 178.821 176.300 0.044 0.000 1.103 271 R CA 1.233 57.268 56.100 -0.108 0.000 0.983 271 R CB -0.918 29.330 30.300 -0.087 0.000 0.874 271 R HN 0.159 nan 8.270 nan 0.000 0.451 272 A N 1.529 124.409 122.820 0.100 0.000 1.969 272 A HA -0.158 4.162 4.320 0.001 0.000 0.218 272 A C 1.796 179.570 177.584 0.316 0.000 1.169 272 A CA 1.186 53.382 52.037 0.266 0.000 0.635 272 A CB -0.176 18.890 19.000 0.111 0.000 0.810 272 A HN 0.180 nan 8.150 nan 0.000 0.445 273 K N -0.348 120.176 120.400 0.206 0.000 1.985 273 K HA -0.105 4.215 4.320 0.001 0.000 0.210 273 K C 1.819 178.386 176.600 -0.054 0.000 1.047 273 K CA 1.751 58.055 56.287 0.028 0.000 0.932 273 K CB -0.438 32.010 32.500 -0.087 0.000 0.716 273 K HN 0.532 nan 8.250 nan 0.000 0.439 274 I N 0.171 120.681 120.570 -0.100 0.000 2.179 274 I HA -0.265 3.905 4.170 0.001 0.000 0.242 274 I C 2.164 178.178 176.117 -0.172 0.000 1.088 274 I CA 1.452 62.641 61.300 -0.185 0.000 1.357 274 I CB -0.342 37.487 38.000 -0.285 0.000 1.051 274 I HN 0.073 nan 8.210 nan 0.000 0.409 275 F N 1.068 120.959 119.950 -0.100 0.000 2.171 275 F HA -0.239 4.288 4.527 0.000 0.000 0.300 275 F C 2.659 178.400 175.800 -0.097 0.000 1.090 275 F CA 1.336 59.285 58.000 -0.085 0.000 1.293 275 F CB -0.159 38.820 39.000 -0.035 0.000 1.013 275 F HN -0.033 nan 8.300 nan 0.000 0.486 276 K N 0.442 120.825 120.400 -0.029 0.000 2.001 276 K HA -0.116 4.204 4.320 0.001 0.000 0.208 276 K C 2.408 178.861 176.600 -0.245 0.000 1.048 276 K CA 1.381 57.386 56.287 -0.470 0.000 0.932 276 K CB -0.770 31.264 32.500 -0.777 0.000 0.715 276 K HN 0.268 nan 8.250 nan 0.000 0.437 277 G N 1.481 110.176 108.800 -0.176 0.000 2.469 277 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 277 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 277 G C 1.494 176.309 174.900 -0.143 0.000 1.150 277 G CA 1.227 46.238 45.100 -0.148 0.000 0.763 277 G HN 0.318 nan 8.290 nan 0.000 0.561 278 I N 1.078 121.582 120.570 -0.109 0.000 2.406 278 I HA -0.015 4.155 4.170 0.001 0.000 0.249 278 I C 3.200 179.266 176.117 -0.084 0.000 1.122 278 I CA 0.739 61.990 61.300 -0.082 0.000 1.431 278 I CB -0.111 37.857 38.000 -0.054 0.000 1.087 278 I HN 0.222 nan 8.210 nan 0.000 0.424 279 A N 0.255 123.033 122.820 -0.070 0.000 1.933 279 A HA -0.224 4.096 4.320 0.001 0.000 0.218 279 A C 2.360 179.712 177.584 -0.386 0.000 1.175 279 A CA 1.571 53.561 52.037 -0.080 0.000 0.628 279 A CB -0.467 18.617 19.000 0.139 0.000 0.814 279 A HN 0.381 nan 8.150 nan 0.000 0.444 280 E N 0.435 120.279 120.200 -0.594 0.000 2.047 280 E HA -0.184 4.167 4.350 0.001 0.000 0.191 280 E C 1.924 178.296 176.600 -0.380 0.000 0.987 280 E CA 1.429 57.326 56.400 -0.838 0.000 0.799 280 E CB -0.179 29.220 29.700 -0.502 0.000 0.752 280 E HN 0.651 nan 8.360 nan 0.000 0.449 281 K N 0.053 120.312 120.400 -0.235 0.000 2.025 281 K HA -0.062 4.259 4.320 0.001 0.000 0.207 281 K C 2.413 178.939 176.600 -0.124 0.000 1.049 281 K CA 1.234 57.430 56.287 -0.151 0.000 0.933 281 K CB -0.104 32.329 32.500 -0.111 0.000 0.714 281 K HN 0.154 nan 8.250 nan 0.000 0.438 282 L N 0.722 121.883 121.223 -0.103 0.000 2.131 282 L HA -0.098 4.242 4.340 0.001 0.000 0.206 282 L C 2.587 179.429 176.870 -0.047 0.000 1.087 282 L CA 1.037 55.842 54.840 -0.060 0.000 0.767 282 L CB -0.583 41.461 42.059 -0.025 0.000 0.917 282 L HN 0.228 nan 8.230 nan 0.000 0.441 283 S N -0.339 115.331 115.700 -0.051 0.000 2.423 283 S HA -0.148 4.323 4.470 0.001 0.000 0.231 283 S C 2.078 176.707 174.600 0.048 0.000 1.014 283 S CA 0.976 59.194 58.200 0.031 0.000 0.965 283 S CB -0.574 62.662 63.200 0.060 0.000 0.785 283 S HN 0.508 nan 8.310 nan 0.000 0.495 284 S N 1.301 116.954 115.700 -0.078 0.000 2.547 284 S HA 0.102 4.573 4.470 0.001 0.000 0.235 284 S C 1.481 175.958 174.600 -0.206 0.000 0.980 284 S CA 0.433 58.434 58.200 -0.331 0.000 0.941 284 S CB -0.391 62.587 63.200 -0.370 0.000 0.763 284 S HN 0.611 nan 8.310 nan 0.000 0.532 285 K N 0.665 121.001 120.400 -0.107 0.000 2.356 285 K HA 0.207 4.527 4.320 0.001 0.000 0.195 285 K C -0.029 176.543 176.600 -0.046 0.000 1.037 285 K CA 0.450 56.692 56.287 -0.076 0.000 1.014 285 K CB 0.245 32.709 32.500 -0.060 0.000 0.815 285 K HN 0.297 nan 8.250 nan 0.000 0.507 286 K N 0.904 121.292 120.400 -0.019 0.000 2.521 286 K HA 0.179 4.499 4.320 0.001 0.000 0.248 286 K C -2.435 174.193 176.600 0.047 0.000 0.978 286 K CA -1.822 54.471 56.287 0.010 0.000 0.947 286 K CB 1.858 34.370 32.500 0.021 0.000 1.165 286 K HN -0.245 nan 8.250 nan 0.000 0.445 287 P HA -0.212 nan 4.420 nan 0.000 0.216 287 P C 0.703 178.065 177.300 0.104 0.000 1.150 287 P CA 1.250 64.392 63.100 0.070 0.000 0.843 287 P CB 0.393 32.116 31.700 0.038 0.000 0.787 288 E N -0.821 119.426 120.200 0.077 0.000 2.208 288 E HA -0.049 4.302 4.350 0.001 0.000 0.193 288 E C 2.037 178.694 176.600 0.095 0.000 0.988 288 E CA 0.741 57.188 56.400 0.078 0.000 0.828 288 E CB -0.816 28.920 29.700 0.060 0.000 0.763 288 E HN 0.153 nan 8.360 nan 0.000 0.478 289 V N 0.523 120.500 119.914 0.106 0.000 2.488 289 V HA -0.189 3.932 4.120 0.001 0.000 0.246 289 V C 2.277 178.462 176.094 0.153 0.000 1.046 289 V CA 1.532 63.905 62.300 0.122 0.000 1.053 289 V CB -0.580 31.308 31.823 0.109 0.000 0.679 289 V HN 0.238 nan 8.190 nan 0.000 0.458 290 H N 0.915 120.023 119.070 0.064 0.000 2.421 290 H HA -0.110 4.447 4.556 0.001 0.000 0.298 290 H C 2.217 177.615 175.328 0.117 0.000 1.087 290 H CA 1.704 57.804 56.048 0.087 0.000 1.330 290 H CB -0.000 29.788 29.762 0.043 0.000 1.388 290 H HN 0.325 nan 8.280 nan 0.000 0.526 291 K N -0.608 119.843 120.400 0.085 0.000 2.152 291 K HA -0.110 4.211 4.320 0.001 0.000 0.206 291 K C 2.136 178.722 176.600 -0.023 0.000 1.048 291 K CA 1.269 57.567 56.287 0.018 0.000 0.933 291 K CB 0.005 32.536 32.500 0.051 0.000 0.721 291 K HN 0.132 nan 8.250 nan 0.000 0.447 292 V N 0.454 120.380 119.914 0.021 0.000 2.295 292 V HA -0.273 3.848 4.120 0.001 0.000 0.246 292 V C 1.990 178.018 176.094 -0.110 0.000 1.049 292 V CA 1.717 64.025 62.300 0.014 0.000 1.024 292 V CB -0.539 31.353 31.823 0.115 0.000 0.648 292 V HN 0.291 nan 8.190 nan 0.000 0.447 293 Y N 1.074 121.265 120.300 -0.182 0.000 2.207 293 Y HA -0.251 4.300 4.550 0.001 0.000 0.287 293 Y C 2.504 178.243 175.900 -0.270 0.000 1.156 293 Y CA 2.152 60.126 58.100 -0.210 0.000 1.182 293 Y CB -0.004 38.357 38.460 -0.165 0.000 0.979 293 Y HN 0.348 nan 8.280 nan 0.000 0.521 294 E N -0.188 119.824 120.200 -0.313 0.000 2.285 294 E HA -0.104 4.246 4.350 0.001 0.000 0.194 294 E C 2.065 178.506 176.600 -0.266 0.000 0.997 294 E CA 0.899 57.115 56.400 -0.306 0.000 0.845 294 E CB -0.030 29.544 29.700 -0.210 0.000 0.782 294 E HN 0.573 nan 8.360 nan 0.000 0.491 295 I N 0.879 121.292 120.570 -0.261 0.000 2.286 295 I HA -0.206 3.964 4.170 0.001 0.000 0.245 295 I C 2.513 178.387 176.117 -0.405 0.000 1.104 295 I CA 0.705 61.858 61.300 -0.245 0.000 1.397 295 I CB -0.207 37.690 38.000 -0.172 0.000 1.072 295 I HN 0.068 nan 8.210 nan 0.000 0.417 296 A N 1.094 123.469 122.820 -0.742 0.000 1.865 296 A HA -0.264 4.057 4.320 0.001 0.000 0.217 296 A C 2.448 179.794 177.584 -0.396 0.000 1.191 296 A CA 2.775 54.147 52.037 -1.109 0.000 0.623 296 A CB -1.354 16.731 19.000 -1.525 0.000 0.826 296 A HN 0.518 nan 8.150 nan 0.000 0.444 297 T N -2.021 112.307 114.554 -0.378 0.000 2.867 297 T HA -0.130 4.221 4.350 0.001 0.000 0.268 297 T C 1.865 176.445 174.700 -0.199 0.000 1.057 297 T CA 1.586 63.564 62.100 -0.202 0.000 1.136 297 T CB -0.225 68.432 68.868 -0.351 0.000 0.874 297 T HN 0.506 nan 8.240 nan 0.000 0.466 298 K N 0.357 120.605 120.400 -0.253 0.000 2.026 298 K HA 0.020 4.340 4.320 0.001 0.000 0.208 298 K C 2.257 178.619 176.600 -0.396 0.000 1.048 298 K CA 1.138 57.233 56.287 -0.319 0.000 0.929 298 K CB -0.346 32.041 32.500 -0.189 0.000 0.713 298 K HN 0.272 nan 8.250 nan 0.000 0.439 299 L N 1.842 122.982 121.223 -0.138 0.000 2.083 299 L HA -0.147 4.194 4.340 0.001 0.000 0.209 299 L C 2.215 179.039 176.870 -0.077 0.000 1.083 299 L CA 1.731 56.570 54.840 -0.002 0.000 0.752 299 L CB -0.389 41.761 42.059 0.153 0.000 0.899 299 L HN 0.262 nan 8.230 nan 0.000 0.433 300 E N -0.659 119.551 120.200 0.017 0.000 2.085 300 E HA -0.320 4.030 4.350 0.001 0.000 0.194 300 E C 1.776 178.393 176.600 0.029 0.000 0.994 300 E CA 1.650 58.100 56.400 0.084 0.000 0.801 300 E CB -0.109 29.661 29.700 0.116 0.000 0.743 300 E HN 0.695 nan 8.360 nan 0.000 0.453 301 D N -0.646 119.651 120.400 -0.171 0.000 2.097 301 D HA -0.166 4.475 4.640 0.001 0.000 0.197 301 D C 1.771 177.918 176.300 -0.254 0.000 0.984 301 D CA 1.333 55.188 54.000 -0.241 0.000 0.826 301 D CB -0.363 40.185 40.800 -0.420 0.000 0.973 301 D HN 0.271 nan 8.370 nan 0.000 0.460 302 F N 0.167 119.963 119.950 -0.257 0.000 2.171 302 F HA 0.061 4.589 4.527 0.001 0.000 0.300 302 F C 2.588 178.038 175.800 -0.583 0.000 1.090 302 F CA 0.671 58.390 58.000 -0.469 0.000 1.293 302 F CB -0.424 38.112 39.000 -0.773 0.000 1.013 302 F HN 0.089 nan 8.300 nan 0.000 0.486 303 G N 0.685 109.241 108.800 -0.406 0.000 2.404 303 G HA2 -0.199 3.761 3.960 0.001 0.000 0.215 303 G HA3 -0.199 3.761 3.960 0.001 0.000 0.215 303 G C 1.641 176.573 174.900 0.053 0.000 1.174 303 G CA 0.834 45.718 45.100 -0.360 0.000 0.780 303 G HN 0.310 nan 8.290 nan 0.000 0.537 304 I N 0.287 120.972 120.570 0.191 0.000 2.226 304 I HA -0.151 4.019 4.170 0.001 0.000 0.245 304 I C 2.820 178.965 176.117 0.045 0.000 1.100 304 I CA 1.235 62.638 61.300 0.171 0.000 1.374 304 I CB -0.117 38.006 38.000 0.205 0.000 1.057 304 I HN 0.104 nan 8.210 nan 0.000 0.413 305 K N 0.683 121.100 120.400 0.029 0.000 2.057 305 K HA -0.097 4.224 4.320 0.001 0.000 0.206 305 K C 2.201 178.780 176.600 -0.034 0.000 1.050 305 K CA 1.498 57.795 56.287 0.016 0.000 0.935 305 K CB -0.213 32.312 32.500 0.042 0.000 0.715 305 K HN 0.305 nan 8.250 nan 0.000 0.439 306 A N -0.181 122.574 122.820 -0.108 0.000 1.970 306 A HA -0.023 4.297 4.320 0.001 0.000 0.216 306 A C 1.423 178.739 177.584 -0.446 0.000 1.170 306 A CA 1.108 52.953 52.037 -0.321 0.000 0.645 306 A CB -0.137 18.596 19.000 -0.446 0.000 0.816 306 A HN 0.219 nan 8.150 nan 0.000 0.447 307 F N -1.263 118.708 119.950 0.034 0.000 2.746 307 F HA 0.260 4.787 4.527 0.001 0.000 0.313 307 F C 2.307 178.048 175.800 -0.099 0.000 1.095 307 F CA -0.223 57.780 58.000 0.006 0.000 1.224 307 F CB -0.539 38.492 39.000 0.052 0.000 1.060 307 F HN 0.206 nan 8.300 nan 0.000 0.584 308 G N 0.472 109.226 108.800 -0.077 0.000 2.469 308 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 308 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 308 G C 1.810 176.715 174.900 0.008 0.000 1.150 308 G CA 1.473 46.355 45.100 -0.363 0.000 0.763 308 G HN 0.416 nan 8.290 nan 0.000 0.561 309 S N 0.103 115.848 115.700 0.074 0.000 2.447 309 S HA 0.040 4.510 4.470 0.001 0.000 0.233 309 S C 1.840 176.522 174.600 0.136 0.000 1.006 309 S CA 1.024 59.293 58.200 0.116 0.000 0.957 309 S CB -0.010 63.239 63.200 0.082 0.000 0.773 309 S HN 0.275 nan 8.310 nan 0.000 0.507 310 K N 0.784 121.272 120.400 0.147 0.000 2.417 310 K HA 0.239 4.560 4.320 0.001 0.000 0.196 310 K C 1.211 177.922 176.600 0.185 0.000 1.023 310 K CA 0.531 56.915 56.287 0.162 0.000 1.122 310 K CB 0.032 32.644 32.500 0.186 0.000 0.850 310 K HN 0.579 nan 8.250 nan 0.000 0.521 311 G N 2.053 110.992 108.800 0.232 0.000 2.143 311 G HA2 -0.259 3.702 3.960 0.001 0.000 0.248 311 G HA3 -0.259 3.702 3.960 0.001 0.000 0.248 311 G C 0.008 175.117 174.900 0.349 0.000 0.991 311 G CA -0.111 45.201 45.100 0.353 0.000 0.689 311 G HN 0.253 nan 8.290 nan 0.000 0.522 312 I N 0.880 121.561 120.570 0.184 0.000 2.301 312 I HA 0.569 4.740 4.170 0.001 0.000 0.292 312 I C 0.093 176.239 176.117 0.048 0.000 1.046 312 I CA -0.636 60.769 61.300 0.175 0.000 1.282 312 I CB 0.376 38.453 38.000 0.129 0.000 1.409 312 I HN 0.125 nan 8.210 nan 0.000 0.484 313 Y N 6.269 126.593 120.300 0.040 0.000 2.605 313 Y HA 0.515 5.066 4.550 0.001 0.000 0.343 313 Y C -2.303 173.074 175.900 -0.873 0.000 1.036 313 Y CA -2.748 55.164 58.100 -0.313 0.000 1.065 313 Y CB 1.374 39.708 38.460 -0.210 0.000 1.288 313 Y HN 0.372 nan 8.280 nan 0.000 0.481 314 P HA -0.011 nan 4.420 nan 0.000 0.264 314 P C -1.116 175.788 177.300 -0.660 0.000 1.183 314 P CA 0.207 62.476 63.100 -1.386 0.000 0.763 314 P CB 0.331 31.222 31.700 -1.349 0.000 0.807 315 N N 0.120 118.643 118.700 -0.295 0.000 2.604 315 N HA 0.213 4.953 4.740 0.001 0.000 0.297 315 N C 0.995 176.517 175.510 0.019 0.000 1.266 315 N CA -0.635 52.375 53.050 -0.067 0.000 0.961 315 N CB -0.657 37.923 38.487 0.155 0.000 1.166 315 N HN 0.180 nan 8.380 nan 0.000 0.601 316 T N -1.844 112.748 114.554 0.063 0.000 2.977 316 T HA -0.080 4.270 4.350 0.001 0.000 0.271 316 T C 0.096 174.808 174.700 0.020 0.000 1.105 316 T CA 1.270 63.412 62.100 0.069 0.000 1.116 316 T CB -0.657 68.217 68.868 0.009 0.000 0.878 316 T HN 0.440 nan 8.240 nan 0.000 0.509 317 D N -0.821 119.653 120.400 0.123 0.000 2.354 317 D HA 0.108 4.749 4.640 0.001 0.000 0.209 317 D C 1.135 177.478 176.300 0.071 0.000 1.015 317 D CA 0.152 54.224 54.000 0.121 0.000 0.867 317 D CB -0.197 40.730 40.800 0.211 0.000 0.933 317 D HN 0.491 nan 8.370 nan 0.000 0.520 318 Y N -0.381 119.896 120.300 -0.038 0.000 2.242 318 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 318 Y C 1.270 177.054 175.900 -0.193 0.000 1.137 318 Y CA 1.533 59.566 58.100 -0.111 0.000 1.181 318 Y CB 0.016 38.335 38.460 -0.235 0.000 0.989 318 Y HN -0.137 nan 8.280 nan 0.000 0.527 319 F N -1.617 118.415 119.950 0.136 0.000 2.712 319 F HA 0.058 4.586 4.527 0.001 0.000 0.297 319 F C 2.535 178.229 175.800 -0.177 0.000 1.114 319 F CA 0.588 58.629 58.000 0.069 0.000 1.305 319 F CB -0.665 38.458 39.000 0.204 0.000 1.086 319 F HN -0.009 nan 8.300 nan 0.000 0.599 320 S N 0.083 115.564 115.700 -0.365 0.000 2.374 320 S HA -0.194 4.276 4.470 0.001 0.000 0.227 320 S C 2.403 176.667 174.600 -0.561 0.000 1.037 320 S CA 1.548 59.184 58.200 -0.940 0.000 1.024 320 S CB -1.421 61.097 63.200 -1.138 0.000 0.861 320 S HN 0.355 nan 8.310 nan 0.000 0.456 321 G N 1.560 110.173 108.800 -0.312 0.000 2.432 321 G HA2 -0.036 3.924 3.960 0.001 0.000 0.219 321 G HA3 -0.036 3.924 3.960 0.001 0.000 0.219 321 G C 1.405 176.065 174.900 -0.401 0.000 1.135 321 G CA 0.907 45.706 45.100 -0.501 0.000 0.767 321 G HN 0.600 nan 8.290 nan 0.000 0.550 322 I N 0.314 120.821 120.570 -0.105 0.000 2.315 322 I HA -0.126 4.044 4.170 0.001 0.000 0.248 322 I C 2.716 178.838 176.117 0.009 0.000 1.117 322 I CA 0.301 61.626 61.300 0.041 0.000 1.404 322 I CB -0.195 37.931 38.000 0.211 0.000 1.071 322 I HN 0.012 nan 8.210 nan 0.000 0.419 323 V N 0.360 120.233 119.914 -0.068 0.000 2.287 323 V HA -0.327 3.794 4.120 0.001 0.000 0.248 323 V C 2.214 178.306 176.094 -0.002 0.000 1.053 323 V CA 2.088 64.348 62.300 -0.067 0.000 1.027 323 V CB -0.854 30.899 31.823 -0.118 0.000 0.646 323 V HN 0.364 nan 8.190 nan 0.000 0.447 324 Y N -1.131 119.189 120.300 0.034 0.000 2.242 324 Y HA -0.248 4.303 4.550 0.000 0.000 0.291 324 Y C 2.564 178.647 175.900 0.305 0.000 1.137 324 Y CA 1.662 59.881 58.100 0.198 0.000 1.181 324 Y CB -0.223 38.271 38.460 0.056 0.000 0.989 324 Y HN 0.173 nan 8.280 nan 0.000 0.527 325 M N -0.483 119.283 119.600 0.275 0.000 2.159 325 M HA -0.226 4.254 4.480 0.001 0.000 0.263 325 M C 2.036 178.456 176.300 0.200 0.000 1.063 325 M CA 1.686 57.167 55.300 0.301 0.000 1.110 325 M CB -0.058 32.682 32.600 0.235 0.000 1.374 325 M HN 0.080 nan 8.290 nan 0.000 0.411 326 S N 0.759 116.546 115.700 0.145 0.000 2.402 326 S HA -0.063 4.407 4.470 0.001 0.000 0.229 326 S C 1.697 176.341 174.600 0.073 0.000 1.021 326 S CA 0.905 59.157 58.200 0.087 0.000 0.974 326 S CB -0.284 62.951 63.200 0.058 0.000 0.800 326 S HN 0.442 nan 8.310 nan 0.000 0.484 327 I N 0.345 121.008 120.570 0.155 0.000 2.439 327 I HA 0.025 4.196 4.170 0.001 0.000 0.251 327 I C 2.065 178.130 176.117 -0.086 0.000 1.139 327 I CA 1.509 62.892 61.300 0.139 0.000 1.438 327 I CB -1.342 36.897 38.000 0.399 0.000 1.085 327 I HN 0.491 nan 8.210 nan 0.000 0.427 328 G N -0.840 107.933 108.800 -0.045 0.000 2.935 328 G HA2 -0.136 3.824 3.960 0.001 0.000 0.213 328 G HA3 -0.136 3.824 3.960 0.001 0.000 0.213 328 G C 0.064 174.960 174.900 -0.007 0.000 0.984 328 G CA -0.627 44.306 45.100 -0.278 0.000 0.790 328 G HN 0.098 nan 8.290 nan 0.000 0.538 329 F N 3.537 123.738 119.950 0.420 0.000 2.456 329 F HA 0.486 5.014 4.527 0.001 0.000 0.358 329 F C -1.180 174.868 175.800 0.413 0.000 1.095 329 F CA -2.109 56.131 58.000 0.399 0.000 1.216 329 F CB 0.948 40.151 39.000 0.338 0.000 1.125 329 F HN -0.106 nan 8.300 nan 0.000 0.549 330 P HA 0.127 nan 4.420 nan 0.000 0.276 330 P C -0.660 176.697 177.300 0.096 0.000 1.252 330 P CA -0.524 62.747 63.100 0.286 0.000 0.802 330 P CB 1.385 33.214 31.700 0.215 0.000 1.035 331 L N 2.948 124.237 121.223 0.109 0.000 2.375 331 L HA 0.267 4.608 4.340 0.001 0.000 0.276 331 L C 0.465 177.291 176.870 -0.074 0.000 1.162 331 L CA -0.039 54.781 54.840 -0.033 0.000 0.991 331 L CB -0.756 41.403 42.059 0.167 0.000 1.315 331 L HN 0.506 nan 8.230 nan 0.000 0.431 332 R N 1.559 121.957 120.500 -0.170 0.000 2.687 332 R HA 0.330 4.671 4.340 0.001 0.000 0.265 332 R C -0.161 176.069 176.300 -0.117 0.000 1.048 332 R CA -0.820 55.224 56.100 -0.094 0.000 0.884 332 R CB 0.387 30.664 30.300 -0.037 0.000 1.258 332 R HN 0.308 nan 8.270 nan 0.000 0.469 333 N N 0.657 119.312 118.700 -0.075 0.000 2.678 333 N HA -0.259 4.481 4.740 0.001 0.000 0.250 333 N C -0.422 175.044 175.510 -0.072 0.000 1.136 333 N CA 1.448 54.462 53.050 -0.060 0.000 0.757 333 N CB -0.894 37.565 38.487 -0.047 0.000 1.135 333 N HN 0.912 nan 8.380 nan 0.000 0.565 334 N N -1.551 117.086 118.700 -0.104 0.000 2.776 334 N HA -0.207 4.534 4.740 0.001 0.000 0.250 334 N C 0.653 176.089 175.510 -0.124 0.000 1.112 334 N CA 1.110 54.102 53.050 -0.096 0.000 0.733 334 N CB -1.258 37.199 38.487 -0.050 0.000 1.097 334 N HN 0.591 nan 8.380 nan 0.000 0.558 335 I N -0.463 119.984 120.570 -0.204 0.000 2.264 335 I HA -0.321 3.849 4.170 0.001 0.000 0.248 335 I C 1.851 177.839 176.117 -0.215 0.000 1.111 335 I CA 1.415 62.597 61.300 -0.195 0.000 1.382 335 I CB -0.369 37.538 38.000 -0.156 0.000 1.060 335 I HN 0.290 nan 8.210 nan 0.000 0.418 336 Y N 0.475 120.696 120.300 -0.131 0.000 2.224 336 Y HA -0.246 4.304 4.550 0.000 0.000 0.289 336 Y C 2.830 178.642 175.900 -0.148 0.000 1.146 336 Y CA 1.077 59.063 58.100 -0.190 0.000 1.182 336 Y CB -0.770 37.726 38.460 0.061 0.000 0.983 336 Y HN 0.145 nan 8.280 nan 0.000 0.524 337 T N -0.170 114.416 114.554 0.053 0.000 2.867 337 T HA -0.133 4.217 4.350 0.001 0.000 0.268 337 T C 2.107 176.753 174.700 -0.090 0.000 1.057 337 T CA 0.986 63.078 62.100 -0.013 0.000 1.136 337 T CB -0.341 68.493 68.868 -0.057 0.000 0.874 337 T HN 0.470 nan 8.240 nan 0.000 0.466 338 A N 1.116 123.873 122.820 -0.106 0.000 1.968 338 A HA 0.139 4.459 4.320 0.001 0.000 0.217 338 A C 2.199 179.678 177.584 -0.176 0.000 1.169 338 A CA 0.872 52.841 52.037 -0.112 0.000 0.638 338 A CB -0.616 18.333 19.000 -0.085 0.000 0.812 338 A HN 0.475 nan 8.150 nan 0.000 0.446 339 L N -2.053 118.997 121.223 -0.289 0.000 2.179 339 L HA -0.038 4.302 4.340 0.001 0.000 0.208 339 L C 2.389 179.145 176.870 -0.189 0.000 1.096 339 L CA 0.991 55.587 54.840 -0.407 0.000 0.779 339 L CB -0.538 40.981 42.059 -0.900 0.000 0.922 339 L HN 0.559 nan 8.230 nan 0.000 0.443 340 F N 1.192 120.912 119.950 -0.384 0.000 2.046 340 F HA -0.353 4.174 4.527 0.001 0.000 0.297 340 F C 2.579 178.101 175.800 -0.462 0.000 1.123 340 F CA 1.326 58.957 58.000 -0.615 0.000 1.199 340 F CB 0.036 38.576 39.000 -0.768 0.000 0.972 340 F HN 0.057 nan 8.300 nan 0.000 0.474 341 A N 0.568 123.331 122.820 -0.094 0.000 1.908 341 A HA -0.260 4.061 4.320 0.001 0.000 0.218 341 A C 1.983 179.451 177.584 -0.193 0.000 1.181 341 A CA 1.729 53.640 52.037 -0.211 0.000 0.627 341 A CB -1.277 17.699 19.000 -0.039 0.000 0.818 341 A HN 0.584 nan 8.150 nan 0.000 0.445 342 L N -0.136 121.003 121.223 -0.140 0.000 2.081 342 L HA -0.170 4.171 4.340 0.001 0.000 0.212 342 L C 2.521 179.322 176.870 -0.115 0.000 1.080 342 L CA 2.795 57.549 54.840 -0.144 0.000 0.754 342 L CB -0.600 41.280 42.059 -0.298 0.000 0.893 342 L HN 0.365 nan 8.230 nan 0.000 0.433 343 S N -1.117 114.521 115.700 -0.104 0.000 2.388 343 S HA -0.129 4.342 4.470 0.001 0.000 0.223 343 S C 2.192 176.663 174.600 -0.215 0.000 1.034 343 S CA 0.702 58.855 58.200 -0.079 0.000 0.963 343 S CB -0.328 62.914 63.200 0.070 0.000 0.827 343 S HN 0.504 nan 8.310 nan 0.000 0.481 344 R N 1.264 121.558 120.500 -0.343 0.000 2.237 344 R HA 0.128 4.469 4.340 0.001 0.000 0.219 344 R C 1.977 177.703 176.300 -0.956 0.000 1.080 344 R CA 1.114 56.804 56.100 -0.683 0.000 0.995 344 R CB -1.355 28.423 30.300 -0.870 0.000 0.875 344 R HN 0.348 nan 8.270 nan 0.000 0.462 345 V N 0.064 119.598 119.914 -0.633 0.000 2.380 345 V HA -0.305 3.816 4.120 0.001 0.000 0.251 345 V C 1.372 177.393 176.094 -0.122 0.000 1.063 345 V CA 2.659 64.864 62.300 -0.158 0.000 1.055 345 V CB -0.473 31.380 31.823 0.049 0.000 0.657 345 V HN 0.539 nan 8.190 nan 0.000 0.455 346 T N -0.047 114.371 114.554 -0.226 0.000 2.674 346 T HA -0.093 4.257 4.350 0.001 0.000 0.265 346 T C 1.732 176.238 174.700 -0.324 0.000 1.039 346 T CA 1.533 63.494 62.100 -0.233 0.000 1.150 346 T CB -0.893 67.806 68.868 -0.282 0.000 0.864 346 T HN 0.663 nan 8.240 nan 0.000 0.427 347 G N 0.485 109.001 108.800 -0.472 0.000 2.421 347 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 347 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 347 G C 1.337 176.184 174.900 -0.090 0.000 1.171 347 G CA 0.587 45.444 45.100 -0.404 0.000 0.775 347 G HN 0.388 nan 8.290 nan 0.000 0.543 348 W N 1.079 122.229 121.300 -0.250 0.000 2.317 348 W HA -0.104 4.557 4.660 0.001 0.000 0.318 348 W C 2.878 178.716 176.519 -1.135 0.000 1.227 348 W CA 1.321 58.324 57.345 -0.570 0.000 1.269 348 W CB -1.189 28.077 29.460 -0.324 0.000 1.155 348 W HN 0.361 nan 8.180 nan 0.000 0.484 349 Q N -0.604 118.988 119.800 -0.346 0.000 2.079 349 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 349 Q C 2.430 178.342 176.000 -0.148 0.000 0.974 349 Q CA 1.830 57.497 55.803 -0.227 0.000 0.840 349 Q CB -0.635 28.097 28.738 -0.009 0.000 0.898 349 Q HN 0.189 nan 8.270 nan 0.000 0.430 350 A N 0.704 123.441 122.820 -0.138 0.000 1.940 350 A HA -0.222 4.098 4.320 0.001 0.000 0.219 350 A C 1.713 179.219 177.584 -0.129 0.000 1.176 350 A CA 1.393 53.373 52.037 -0.095 0.000 0.631 350 A CB -0.647 18.331 19.000 -0.038 0.000 0.814 350 A HN 0.381 nan 8.150 nan 0.000 0.446 351 H N -1.612 117.388 119.070 -0.116 0.000 2.395 351 H HA -0.066 4.491 4.556 0.001 0.000 0.299 351 H C 1.830 177.201 175.328 0.072 0.000 1.070 351 H CA 1.603 57.622 56.048 -0.047 0.000 1.356 351 H CB -0.256 29.473 29.762 -0.056 0.000 1.401 351 H HN 0.559 nan 8.280 nan 0.000 0.524 352 F N 0.621 120.670 119.950 0.165 0.000 2.186 352 F HA -0.070 4.457 4.527 0.001 0.000 0.299 352 F C 2.598 178.385 175.800 -0.023 0.000 1.090 352 F CA 0.247 58.283 58.000 0.059 0.000 1.307 352 F CB -1.116 37.968 39.000 0.141 0.000 1.019 352 F HN 0.050 nan 8.300 nan 0.000 0.489 353 I N 0.008 120.720 120.570 0.236 0.000 2.202 353 I HA -0.246 3.924 4.170 0.001 0.000 0.242 353 I C 2.503 178.640 176.117 0.032 0.000 1.091 353 I CA 1.484 62.879 61.300 0.159 0.000 1.368 353 I CB -0.483 37.621 38.000 0.174 0.000 1.058 353 I HN 0.142 nan 8.210 nan 0.000 0.410 354 E N 0.136 120.343 120.200 0.012 0.000 2.204 354 E HA -0.269 4.081 4.350 0.001 0.000 0.195 354 E C 2.114 178.610 176.600 -0.173 0.000 0.990 354 E CA 1.179 57.536 56.400 -0.072 0.000 0.821 354 E CB 0.006 29.651 29.700 -0.091 0.000 0.750 354 E HN 0.534 nan 8.360 nan 0.000 0.477 355 Y N -0.150 120.028 120.300 -0.203 0.000 2.206 355 Y HA -0.137 4.413 4.550 0.001 0.000 0.292 355 Y C 2.067 177.810 175.900 -0.261 0.000 1.123 355 Y CA 1.248 59.194 58.100 -0.256 0.000 1.142 355 Y CB -0.002 38.362 38.460 -0.161 0.000 1.006 355 Y HN -0.122 nan 8.280 nan 0.000 0.518 356 V N 0.465 120.271 119.914 -0.180 0.000 2.323 356 V HA -0.246 3.874 4.120 0.001 0.000 0.244 356 V C 2.060 178.017 176.094 -0.228 0.000 1.041 356 V CA 2.215 64.319 62.300 -0.328 0.000 1.025 356 V CB -0.559 30.823 31.823 -0.735 0.000 0.656 356 V HN 0.395 nan 8.190 nan 0.000 0.451 357 E N -0.006 120.111 120.200 -0.139 0.000 2.051 357 E HA -0.219 4.132 4.350 0.001 0.000 0.192 357 E C 1.927 178.498 176.600 -0.049 0.000 0.991 357 E CA 1.637 58.006 56.400 -0.052 0.000 0.799 357 E CB -0.033 29.671 29.700 0.005 0.000 0.748 357 E HN 0.682 nan 8.360 nan 0.000 0.449 358 E N -0.774 119.384 120.200 -0.070 0.000 2.539 358 E HA 0.015 4.365 4.350 0.001 0.000 0.215 358 E C 0.358 176.962 176.600 0.007 0.000 0.965 358 E CA 0.042 56.468 56.400 0.043 0.000 1.019 358 E CB 0.712 30.561 29.700 0.247 0.000 1.059 358 E HN 0.216 nan 8.360 nan 0.000 0.496 359 Q N 0.545 120.183 119.800 -0.269 0.000 2.163 359 Q HA 0.143 4.483 4.340 0.001 0.000 0.267 359 Q C -0.439 175.161 176.000 -0.667 0.000 0.833 359 Q CA -0.350 55.222 55.803 -0.385 0.000 1.033 359 Q CB -0.002 28.406 28.738 -0.550 0.000 1.318 359 Q HN -0.128 nan 8.270 nan 0.000 0.396 360 Q N 2.417 121.929 119.800 -0.479 0.000 2.274 360 Q HA 0.236 4.576 4.340 0.001 0.000 0.280 360 Q C -1.041 174.801 176.000 -0.262 0.000 1.047 360 Q CA 0.867 56.410 55.803 -0.433 0.000 0.907 360 Q CB 0.734 29.334 28.738 -0.230 0.000 1.171 360 Q HN 0.467 nan 8.270 nan 0.000 0.381 361 R N 3.688 124.097 120.500 -0.152 0.000 2.579 361 R HA 0.302 4.642 4.340 0.001 0.000 0.260 361 R C -1.654 174.712 176.300 0.111 0.000 1.103 361 R CA -0.897 55.198 56.100 -0.009 0.000 0.942 361 R CB 0.681 30.969 30.300 -0.020 0.000 1.251 361 R HN 0.735 nan 8.270 nan 0.000 0.450 362 L N 4.795 126.052 121.223 0.056 0.000 2.525 362 L HA 0.208 4.548 4.340 0.001 0.000 0.278 362 L C -0.717 176.177 176.870 0.040 0.000 1.218 362 L CA 0.864 55.728 54.840 0.041 0.000 0.878 362 L CB 0.342 42.409 42.059 0.014 0.000 1.127 362 L HN 0.542 nan 8.230 nan 0.000 0.492 363 I N 6.444 127.018 120.570 0.006 0.000 2.304 363 I HA 0.403 4.573 4.170 0.001 0.000 0.291 363 I C 0.139 176.242 176.117 -0.024 0.000 1.018 363 I CA -0.223 61.068 61.300 -0.015 0.000 1.260 363 I CB 0.356 38.312 38.000 -0.074 0.000 1.390 363 I HN 0.521 nan 8.210 nan 0.000 0.475 364 R N 8.006 128.499 120.500 -0.011 0.000 2.921 364 R HA 0.383 4.724 4.340 0.001 0.000 0.269 364 R C -2.556 173.740 176.300 -0.007 0.000 1.696 364 R CA -1.159 54.934 56.100 -0.012 0.000 1.161 364 R CB 1.109 31.405 30.300 -0.007 0.000 1.337 364 R HN 0.468 nan 8.270 nan 0.000 0.496 365 P HA 0.516 nan 4.420 nan 0.000 0.312 365 P C -0.496 176.804 177.300 0.000 0.000 1.308 365 P CA -0.607 62.491 63.100 -0.004 0.000 0.743 365 P CB 1.068 32.762 31.700 -0.009 0.000 1.364 366 R N -2.065 118.438 120.500 0.005 0.000 2.950 366 R HA 0.848 5.189 4.340 0.001 0.000 0.253 366 R C -0.753 175.557 176.300 0.016 0.000 1.168 366 R CA -0.912 55.194 56.100 0.011 0.000 1.014 366 R CB 1.275 31.584 30.300 0.014 0.000 1.228 366 R HN 0.718 nan 8.270 nan 0.000 0.487 367 A N 0.278 123.115 122.820 0.029 0.000 2.475 367 A HA 0.536 4.856 4.320 0.001 0.000 0.301 367 A C -0.607 177.011 177.584 0.057 0.000 1.059 367 A CA -0.766 51.294 52.037 0.037 0.000 0.710 367 A CB 1.502 20.527 19.000 0.042 0.000 1.288 367 A HN 0.448 nan 8.150 nan 0.000 0.408 368 V N 0.345 120.287 119.914 0.047 0.000 2.427 368 V HA 0.459 4.579 4.120 0.001 0.000 0.268 368 V C -0.241 175.903 176.094 0.083 0.000 1.046 368 V CA -0.468 61.868 62.300 0.060 0.000 0.970 368 V CB -0.040 31.802 31.823 0.031 0.000 1.001 368 V HN 0.778 nan 8.190 nan 0.000 0.476 369 Y N 5.140 125.439 120.300 -0.002 0.000 2.442 369 Y HA 0.450 5.000 4.550 0.001 0.000 0.330 369 Y C 1.031 176.931 175.900 -0.001 0.000 1.129 369 Y CA 0.532 58.631 58.100 -0.001 0.000 1.365 369 Y CB 1.518 39.978 38.460 -0.000 0.000 1.233 369 Y HN 0.751 nan 8.280 nan 0.000 0.529 370 V N 3.076 122.626 119.914 -0.608 0.000 3.199 370 V HA 0.549 4.670 4.120 0.001 0.000 0.331 370 V C 0.624 176.377 176.094 -0.570 0.000 1.446 370 V CA 0.333 62.378 62.300 -0.424 0.000 1.120 370 V CB -0.242 31.455 31.823 -0.210 0.000 1.051 370 V HN 0.871 nan 8.190 nan 0.000 0.495 371 G N 1.035 109.112 108.800 -1.205 0.000 2.531 371 G HA2 0.637 4.597 3.960 0.001 0.000 0.281 371 G HA3 0.637 4.597 3.960 0.001 0.000 0.281 371 G C -2.700 172.057 174.900 -0.237 0.000 1.382 371 G CA -1.560 43.130 45.100 -0.683 0.000 1.045 371 G HN 0.378 nan 8.290 nan 0.000 0.533 372 P HA 0.355 nan 4.420 nan 0.000 0.265 372 P C 0.149 177.569 177.300 0.200 0.000 1.193 372 P CA -0.065 63.091 63.100 0.093 0.000 0.765 372 P CB 0.747 32.496 31.700 0.083 0.000 0.823 373 A N 2.352 125.251 122.820 0.131 0.000 2.366 373 A HA 0.072 4.392 4.320 0.001 0.000 0.250 373 A C 0.475 178.111 177.584 0.087 0.000 1.099 373 A CA -0.396 51.715 52.037 0.124 0.000 0.794 373 A CB -0.280 18.765 19.000 0.074 0.000 1.056 373 A HN 0.641 nan 8.150 nan 0.000 0.499 374 E N -0.042 120.190 120.200 0.055 0.000 2.529 374 E HA 0.166 4.516 4.350 0.001 0.000 0.259 374 E C -0.020 176.600 176.600 0.034 0.000 0.966 374 E CA 0.385 56.804 56.400 0.031 0.000 0.937 374 E CB 0.181 29.889 29.700 0.013 0.000 0.923 374 E HN 0.581 nan 8.360 nan 0.000 0.468 375 R N 2.770 123.292 120.500 0.036 0.000 2.680 375 R HA 0.356 4.696 4.340 0.001 0.000 0.269 375 R C -1.229 175.097 176.300 0.044 0.000 1.026 375 R CA -1.171 54.949 56.100 0.033 0.000 0.889 375 R CB 0.808 31.125 30.300 0.027 0.000 1.241 375 R HN 0.264 nan 8.270 nan 0.000 0.463 376 K N 1.648 122.071 120.400 0.038 0.000 2.326 376 K HA 0.059 4.379 4.320 0.001 0.000 0.275 376 K C -1.012 175.633 176.600 0.076 0.000 1.018 376 K CA -0.414 55.909 56.287 0.060 0.000 0.962 376 K CB 0.494 33.019 32.500 0.042 0.000 0.953 376 K HN 0.593 nan 8.250 nan 0.000 0.475 377 Y N 3.594 123.895 120.300 0.001 0.000 2.442 377 Y HA 0.183 4.733 4.550 0.001 0.000 0.330 377 Y C -0.790 175.110 175.900 0.001 0.000 1.129 377 Y CA -0.075 58.026 58.100 0.001 0.000 1.365 377 Y CB 0.717 39.177 38.460 -0.000 0.000 1.233 377 Y HN 0.197 nan 8.280 nan 0.000 0.529 378 V N 9.242 128.834 119.914 -0.535 0.000 2.384 378 V HA 0.312 4.433 4.120 0.001 0.000 0.287 378 V C -2.159 173.686 176.094 -0.415 0.000 1.020 378 V CA -2.202 59.907 62.300 -0.317 0.000 0.850 378 V CB 1.292 32.983 31.823 -0.220 0.000 0.987 378 V HN 0.744 nan 8.190 nan 0.000 0.436 379 P HA 0.157 nan 4.420 nan 0.000 0.266 379 P C 1.099 178.382 177.300 -0.029 0.000 1.195 379 P CA 0.118 63.250 63.100 0.053 0.000 0.768 379 P CB 0.807 32.561 31.700 0.090 0.000 0.838 380 I N 2.581 123.157 120.570 0.011 0.000 2.423 380 I HA -0.310 3.860 4.170 0.001 0.000 0.254 380 I C 1.814 177.925 176.117 -0.010 0.000 1.151 380 I CA 1.553 62.846 61.300 -0.012 0.000 1.421 380 I CB -0.150 37.863 38.000 0.022 0.000 1.079 380 I HN 0.382 nan 8.210 nan 0.000 0.431 381 A N 0.810 123.633 122.820 0.005 0.000 1.940 381 A HA -0.224 4.097 4.320 0.001 0.000 0.219 381 A C 1.959 179.538 177.584 -0.008 0.000 1.176 381 A CA 1.889 53.928 52.037 0.002 0.000 0.631 381 A CB -0.518 18.488 19.000 0.010 0.000 0.814 381 A HN 0.723 nan 8.150 nan 0.000 0.446 382 E N -0.806 119.385 120.200 -0.016 0.000 2.496 382 E HA 0.201 4.552 4.350 0.001 0.000 0.200 382 E C 0.494 177.073 176.600 -0.035 0.000 1.016 382 E CA -0.515 55.872 56.400 -0.021 0.000 0.962 382 E CB 0.133 29.823 29.700 -0.017 0.000 1.071 382 E HN 0.474 nan 8.360 nan 0.000 0.457 383 R N 0.000 120.475 120.500 -0.042 0.000 2.786 383 R HA 0.000 4.340 4.340 0.001 0.000 0.208 383 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 383 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535