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 1uh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGVGTVPMTD YGNDIEYYGQ VTIGTPGKKF NLDFDTGSSD LWIASTLCTN DATA SEQUENCE CGSRQTKYDP NQSSTYQADG RTWSISYGDG SSASGILAKD NVNLGGLLIK DATA SEQUENCE GQTIELAKRE AASFASGPND GLLGLGFDTI TTVRGVKTPM DNLISQGLIS DATA SEQUENCE RPIFGVYLGK AKNGGGGEYI FGGYDSTKFK GSLTTVPIDN SRGWWGITVD DATA SEQUENCE RATVGTSTVA SSFDGILDTG TTLLILPNNI AASVARAYGA SDNGDGTYTI DATA SEQUENCE ScDTSRFKPL VFSINGASFQ VSPDSLVFEE FQGQcIAGFG YGNWDFAIIG DATA SEQUENCE DTFLKNNYVV FNQGVPEVQI APVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.073 52.037 0.059 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 G N -0.618 108.221 108.800 0.066 0.000 2.684 2 G HA2 0.507 4.467 3.960 0.000 0.000 0.255 2 G HA3 0.507 4.467 3.960 0.000 0.000 0.255 2 G C 0.131 175.081 174.900 0.084 0.000 1.219 2 G CA 0.092 45.231 45.100 0.065 0.000 0.901 2 G HN 1.437 nan 8.290 nan 0.000 0.548 3 V N 0.939 120.900 119.914 0.078 0.000 2.599 3 V HA 0.386 4.506 4.120 0.000 0.000 0.300 3 V C 1.672 177.845 176.094 0.131 0.000 1.034 3 V CA 1.489 63.843 62.300 0.089 0.000 1.115 3 V CB 0.332 32.198 31.823 0.073 0.000 0.934 3 V HN 1.818 nan 8.190 nan 0.000 0.485 4 G N 3.758 112.652 108.800 0.156 0.000 2.168 4 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 4 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 4 G C 0.303 175.403 174.900 0.334 0.000 0.977 4 G CA 0.310 45.561 45.100 0.253 0.000 0.659 4 G HN 0.765 nan 8.290 nan 0.000 0.533 5 T N 0.422 115.119 114.554 0.238 0.000 2.806 5 T HA 0.542 4.892 4.350 0.000 0.000 0.290 5 T C 0.023 174.867 174.700 0.240 0.000 0.966 5 T CA -0.225 62.015 62.100 0.234 0.000 1.060 5 T CB 2.369 71.332 68.868 0.160 0.000 0.927 5 T HN 0.473 nan 8.240 nan 0.000 0.485 6 V N 6.955 127.036 119.914 0.280 0.000 2.380 6 V HA 0.321 4.441 4.120 0.000 0.000 0.286 6 V C -2.395 173.784 176.094 0.143 0.000 1.015 6 V CA -2.127 60.310 62.300 0.228 0.000 0.834 6 V CB 1.403 33.426 31.823 0.334 0.000 1.009 6 V HN 0.673 nan 8.190 nan 0.000 0.428 7 P HA 0.304 nan 4.420 nan 0.000 0.271 7 P C -0.446 176.852 177.300 -0.003 0.000 1.216 7 P CA -0.077 63.065 63.100 0.071 0.000 0.776 7 P CB 0.477 32.215 31.700 0.062 0.000 0.881 8 M N 1.383 120.979 119.600 -0.007 0.000 2.644 8 M HA 0.396 4.876 4.480 0.000 0.000 0.316 8 M C 0.080 176.304 176.300 -0.127 0.000 1.200 8 M CA -0.242 54.997 55.300 -0.102 0.000 0.944 8 M CB 1.188 33.770 32.600 -0.029 0.000 1.691 8 M HN 0.124 nan 8.290 nan 0.000 0.471 9 T N 0.902 115.248 114.554 -0.346 0.000 2.779 9 T HA 0.262 4.612 4.350 0.000 0.000 0.280 9 T C -0.747 173.673 174.700 -0.467 0.000 0.987 9 T CA -0.524 61.307 62.100 -0.448 0.000 0.966 9 T CB 1.156 69.558 68.868 -0.776 0.000 0.933 9 T HN 0.434 nan 8.240 nan 0.000 0.442 10 D N 2.213 122.439 120.400 -0.291 0.000 2.316 10 D HA 0.101 4.741 4.640 0.000 0.000 0.245 10 D C -0.894 175.243 176.300 -0.271 0.000 1.171 10 D CA -0.417 53.320 54.000 -0.437 0.000 0.856 10 D CB 0.346 40.981 40.800 -0.274 0.000 1.090 10 D HN 0.506 nan 8.370 nan 0.000 0.476 11 Y N 4.593 124.675 120.300 -0.364 0.000 2.365 11 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 11 Y C 1.161 176.998 175.900 -0.106 0.000 1.016 11 Y CA 0.862 58.889 58.100 -0.122 0.000 1.196 11 Y CB 0.490 38.978 38.460 0.047 0.000 1.167 11 Y HN 0.695 nan 8.280 nan 0.000 0.509 12 G N 4.865 113.300 108.800 -0.608 0.000 2.574 12 G HA2 -0.385 3.575 3.960 0.000 0.000 0.282 12 G HA3 -0.385 3.575 3.960 0.000 0.000 0.282 12 G C -0.272 174.482 174.900 -0.244 0.000 1.257 12 G CA 0.291 45.097 45.100 -0.489 0.000 0.956 12 G HN 0.877 nan 8.290 nan 0.000 0.560 13 N N 2.384 120.976 118.700 -0.180 0.000 3.178 13 N HA 0.363 5.103 4.740 0.000 0.000 0.300 13 N C -0.588 174.952 175.510 0.050 0.000 1.242 13 N CA 0.271 53.261 53.050 -0.099 0.000 1.192 13 N CB 0.021 38.390 38.487 -0.197 0.000 1.463 13 N HN 0.517 nan 8.380 nan 0.000 0.539 14 D N 0.083 120.472 120.400 -0.019 0.000 2.746 14 D HA -0.200 4.440 4.640 0.000 0.000 0.236 14 D C 0.870 177.242 176.300 0.120 0.000 1.129 14 D CA 0.579 54.589 54.000 0.016 0.000 0.691 14 D CB -1.285 39.628 40.800 0.188 0.000 1.077 14 D HN 0.549 nan 8.370 nan 0.000 0.432 15 I N -0.002 120.622 120.570 0.089 0.000 2.277 15 I HA -0.115 4.055 4.170 0.000 0.000 0.243 15 I C 1.288 177.481 176.117 0.126 0.000 1.094 15 I CA 1.199 62.615 61.300 0.194 0.000 1.393 15 I CB 0.070 38.238 38.000 0.280 0.000 1.078 15 I HN 0.232 nan 8.210 nan 0.000 0.417 16 E N -1.122 119.093 120.200 0.025 0.000 2.429 16 E HA 0.384 4.734 4.350 0.000 0.000 0.280 16 E C -1.720 174.776 176.600 -0.175 0.000 1.068 16 E CA -0.848 55.604 56.400 0.086 0.000 0.837 16 E CB 1.145 30.942 29.700 0.163 0.000 1.357 16 E HN -0.068 nan 8.360 nan 0.000 0.455 17 Y N 0.184 120.534 120.300 0.083 0.000 2.373 17 Y HA 0.494 5.044 4.550 0.000 0.000 0.336 17 Y C -1.027 174.847 175.900 -0.044 0.000 0.979 17 Y CA -0.876 57.203 58.100 -0.036 0.000 1.080 17 Y CB 1.670 40.104 38.460 -0.043 0.000 1.190 17 Y HN 0.594 nan 8.280 nan 0.000 0.446 18 Y N -0.116 120.174 120.300 -0.017 0.000 2.536 18 Y HA 1.021 5.571 4.550 0.000 0.000 0.347 18 Y C -0.333 175.426 175.900 -0.235 0.000 1.000 18 Y CA -1.958 56.064 58.100 -0.130 0.000 1.051 18 Y CB 1.676 40.102 38.460 -0.057 0.000 1.259 18 Y HN 0.705 nan 8.280 nan 0.000 0.468 19 G N 1.176 109.892 108.800 -0.140 0.000 2.605 19 G HA2 0.481 4.441 3.960 0.000 0.000 0.296 19 G HA3 0.481 4.441 3.960 0.000 0.000 0.296 19 G C -1.816 173.176 174.900 0.155 0.000 1.304 19 G CA -1.301 43.717 45.100 -0.137 0.000 0.941 19 G HN 0.687 nan 8.290 nan 0.000 0.475 20 Q N -0.559 119.327 119.800 0.144 0.000 2.261 20 Q HA 0.517 4.857 4.340 0.000 0.000 0.252 20 Q C -0.770 175.335 176.000 0.175 0.000 0.915 20 Q CA -0.287 55.611 55.803 0.160 0.000 0.915 20 Q CB 2.135 30.939 28.738 0.111 0.000 1.204 20 Q HN 0.245 nan 8.270 nan 0.000 0.421 21 V N 2.041 122.063 119.914 0.180 0.000 2.638 21 V HA 0.299 4.419 4.120 0.000 0.000 0.306 21 V C -0.388 175.819 176.094 0.188 0.000 1.052 21 V CA -0.821 61.563 62.300 0.140 0.000 0.885 21 V CB 2.262 34.129 31.823 0.073 0.000 0.999 21 V HN 0.753 nan 8.190 nan 0.000 0.424 22 T N 6.187 120.821 114.554 0.134 0.000 2.767 22 T HA 0.695 5.045 4.350 0.000 0.000 0.288 22 T C -0.286 174.516 174.700 0.170 0.000 0.963 22 T CA 0.011 62.212 62.100 0.169 0.000 1.019 22 T CB 0.470 69.395 68.868 0.097 0.000 0.923 22 T HN 0.409 nan 8.240 nan 0.000 0.468 23 I N 2.430 123.180 120.570 0.300 0.000 2.498 23 I HA 0.661 4.831 4.170 0.000 0.000 0.290 23 I C 0.675 176.979 176.117 0.311 0.000 1.032 23 I CA -0.467 60.962 61.300 0.216 0.000 1.073 23 I CB 1.835 39.858 38.000 0.039 0.000 1.251 23 I HN 0.901 nan 8.210 nan 0.000 0.426 24 G N 3.855 112.791 108.800 0.227 0.000 2.655 24 G HA2 -0.087 3.873 3.960 0.000 0.000 0.680 24 G HA3 -0.087 3.873 3.960 0.000 0.000 0.680 24 G C -0.760 174.220 174.900 0.134 0.000 1.302 24 G CA -0.899 44.340 45.100 0.232 0.000 0.872 24 G HN 0.592 nan 8.290 nan 0.000 0.540 25 T N 2.286 116.902 114.554 0.105 0.000 2.881 25 T HA 0.630 4.980 4.350 0.000 0.000 0.291 25 T C -1.118 173.608 174.700 0.043 0.000 0.990 25 T CA -0.381 61.758 62.100 0.065 0.000 0.976 25 T CB 2.745 71.647 68.868 0.057 0.000 0.970 25 T HN 0.547 nan 8.240 nan 0.000 0.438 26 P HA 0.081 nan 4.420 nan 0.000 0.225 26 P C 0.725 178.051 177.300 0.044 0.000 1.148 26 P CA 0.751 63.869 63.100 0.030 0.000 0.779 26 P CB -0.013 31.696 31.700 0.015 0.000 0.780 27 G N -0.125 108.710 108.800 0.058 0.000 2.675 27 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 27 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 27 G C -1.142 173.796 174.900 0.063 0.000 1.215 27 G CA -0.801 44.358 45.100 0.099 0.000 0.777 27 G HN 0.202 nan 8.290 nan 0.000 0.638 28 K N 0.399 120.862 120.400 0.104 0.000 2.340 28 K HA 0.494 4.814 4.320 0.000 0.000 0.244 28 K C -0.050 176.458 176.600 -0.153 0.000 0.973 28 K CA -0.948 55.275 56.287 -0.107 0.000 0.828 28 K CB 2.167 34.468 32.500 -0.331 0.000 1.226 28 K HN 0.463 nan 8.250 nan 0.000 0.437 29 K N 1.733 121.962 120.400 -0.285 0.000 2.201 29 K HA 0.356 4.676 4.320 0.000 0.000 0.278 29 K C -0.964 175.402 176.600 -0.390 0.000 1.027 29 K CA -0.315 55.875 56.287 -0.161 0.000 0.909 29 K CB 0.600 33.055 32.500 -0.076 0.000 1.062 29 K HN 0.269 nan 8.250 nan 0.000 0.465 30 F N 0.979 120.934 119.950 0.007 0.000 2.546 30 F HA 0.302 4.829 4.527 -0.000 0.000 0.320 30 F C 0.407 176.194 175.800 -0.023 0.000 1.076 30 F CA -1.139 56.848 58.000 -0.022 0.000 0.928 30 F CB 1.358 40.335 39.000 -0.040 0.000 1.189 30 F HN 0.327 nan 8.300 nan 0.000 0.465 31 N N 3.871 122.620 118.700 0.082 0.000 2.462 31 N HA 0.399 5.139 4.740 0.000 0.000 0.242 31 N C -1.072 174.414 175.510 -0.039 0.000 1.010 31 N CA -0.113 52.935 53.050 -0.004 0.000 0.939 31 N CB 0.973 39.278 38.487 -0.304 0.000 1.127 31 N HN 0.460 nan 8.380 nan 0.000 0.509 32 L N 0.784 122.069 121.223 0.103 0.000 2.325 32 L HA 0.359 4.699 4.340 0.000 0.000 0.278 32 L C 0.337 177.343 176.870 0.226 0.000 1.023 32 L CA -1.045 53.830 54.840 0.057 0.000 0.811 32 L CB 1.596 43.663 42.059 0.013 0.000 1.249 32 L HN 0.247 nan 8.230 nan 0.000 0.431 33 D N 2.040 122.498 120.400 0.096 0.000 2.325 33 D HA 0.183 4.823 4.640 0.000 0.000 0.251 33 D C -0.792 175.668 176.300 0.266 0.000 1.196 33 D CA -0.181 53.928 54.000 0.182 0.000 0.866 33 D CB 0.548 41.392 40.800 0.072 0.000 1.101 33 D HN 0.005 nan 8.370 nan 0.000 0.476 34 F N 2.789 122.679 119.950 -0.100 0.000 2.438 34 F HA 0.197 4.724 4.527 -0.000 0.000 0.360 34 F C 0.767 176.539 175.800 -0.047 0.000 1.118 34 F CA -0.815 57.068 58.000 -0.195 0.000 1.164 34 F CB 0.437 39.097 39.000 -0.568 0.000 1.131 34 F HN 0.220 nan 8.300 nan 0.000 0.527 35 D N 1.974 122.432 120.400 0.097 0.000 2.462 35 D HA 0.144 4.784 4.640 0.000 0.000 0.245 35 D C 0.897 177.279 176.300 0.135 0.000 1.122 35 D CA -0.334 53.745 54.000 0.132 0.000 0.864 35 D CB 1.062 41.948 40.800 0.143 0.000 1.098 35 D HN 0.516 nan 8.370 nan 0.000 0.541 36 T N -0.042 114.596 114.554 0.140 0.000 3.160 36 T HA 0.111 4.461 4.350 0.000 0.000 0.257 36 T C 1.565 176.495 174.700 0.384 0.000 1.147 36 T CA 0.357 62.575 62.100 0.196 0.000 1.064 36 T CB 0.131 68.981 68.868 -0.030 0.000 0.949 36 T HN 0.309 nan 8.240 nan 0.000 0.526 37 G N 0.883 109.873 108.800 0.316 0.000 3.042 37 G HA2 0.389 4.349 3.960 0.000 0.000 0.212 37 G HA3 0.389 4.349 3.960 0.000 0.000 0.212 37 G C 0.426 175.653 174.900 0.545 0.000 1.166 37 G CA 0.185 45.509 45.100 0.374 0.000 0.767 37 G HN 0.768 nan 8.290 nan 0.000 0.546 38 S N -1.873 114.078 115.700 0.419 0.000 2.671 38 S HA 0.649 5.119 4.470 0.000 0.000 0.277 38 S C -0.211 174.520 174.600 0.218 0.000 1.165 38 S CA -0.379 58.037 58.200 0.360 0.000 0.822 38 S CB 1.907 65.375 63.200 0.447 0.000 1.150 38 S HN -0.065 nan 8.310 nan 0.000 0.479 39 S N 0.096 115.878 115.700 0.136 0.000 2.952 39 S HA 0.389 4.859 4.470 0.000 0.000 0.251 39 S C -1.393 173.203 174.600 -0.008 0.000 1.021 39 S CA -0.441 57.787 58.200 0.047 0.000 1.067 39 S CB -0.073 63.142 63.200 0.025 0.000 1.002 39 S HN 0.676 nan 8.310 nan 0.000 0.574 40 D N 1.625 122.038 120.400 0.022 0.000 2.192 40 D HA 0.372 5.012 4.640 0.000 0.000 0.246 40 D C -0.825 175.426 176.300 -0.082 0.000 1.042 40 D CA -0.308 53.664 54.000 -0.046 0.000 0.847 40 D CB 1.400 42.187 40.800 -0.022 0.000 1.186 40 D HN 0.112 nan 8.370 nan 0.000 0.461 41 L N 4.568 125.671 121.223 -0.199 0.000 2.297 41 L HA 0.429 4.769 4.340 0.000 0.000 0.277 41 L C -1.112 175.580 176.870 -0.297 0.000 1.040 41 L CA -0.629 54.047 54.840 -0.275 0.000 0.867 41 L CB 0.094 41.972 42.059 -0.301 0.000 1.244 41 L HN 0.448 nan 8.230 nan 0.000 0.433 42 W N 6.993 128.042 121.300 -0.418 0.000 2.761 42 W HA 0.720 5.380 4.660 0.000 0.000 0.340 42 W C -1.491 174.843 176.519 -0.310 0.000 1.072 42 W CA -1.147 55.911 57.345 -0.479 0.000 1.215 42 W CB 1.198 30.263 29.460 -0.659 0.000 1.420 42 W HN 0.339 nan 8.180 nan 0.000 0.519 43 I N 0.451 121.030 120.570 0.014 0.000 2.894 43 I HA 0.770 4.940 4.170 0.000 0.000 0.302 43 I C -0.158 176.091 176.117 0.220 0.000 1.188 43 I CA -1.327 59.902 61.300 -0.119 0.000 1.014 43 I CB 1.623 39.376 38.000 -0.410 0.000 1.242 43 I HN 0.566 nan 8.210 nan 0.000 0.430 44 A N 2.971 125.917 122.820 0.211 0.000 2.483 44 A HA 0.617 4.937 4.320 0.000 0.000 0.238 44 A C 0.308 178.043 177.584 0.251 0.000 1.070 44 A CA 0.456 52.661 52.037 0.281 0.000 0.770 44 A CB 0.010 19.148 19.000 0.231 0.000 1.008 44 A HN 1.085 nan 8.150 nan 0.000 0.497 45 S N -0.673 115.168 115.700 0.235 0.000 2.685 45 S HA 0.553 5.023 4.470 0.000 0.000 0.282 45 S C 0.525 175.218 174.600 0.156 0.000 1.159 45 S CA 0.164 58.505 58.200 0.236 0.000 0.833 45 S CB 0.956 64.311 63.200 0.258 0.000 1.151 45 S HN 1.401 nan 8.310 nan 0.000 0.485 46 T N -0.647 113.975 114.554 0.113 0.000 3.215 46 T HA 0.199 4.549 4.350 0.000 0.000 0.254 46 T C 1.192 175.921 174.700 0.049 0.000 1.149 46 T CA 0.412 62.547 62.100 0.059 0.000 1.042 46 T CB -0.812 68.063 68.868 0.012 0.000 0.966 46 T HN 0.520 nan 8.240 nan 0.000 0.534 47 L N 0.101 121.366 121.223 0.070 0.000 2.554 47 L HA 0.335 4.675 4.340 0.000 0.000 0.225 47 L C 1.565 178.465 176.870 0.049 0.000 1.104 47 L CA -0.514 54.358 54.840 0.055 0.000 0.866 47 L CB -0.016 42.085 42.059 0.070 0.000 1.047 47 L HN 0.372 nan 8.230 nan 0.000 0.468 48 C N 1.202 120.543 119.300 0.067 0.000 2.632 48 C HA 0.151 4.611 4.460 0.000 0.000 0.415 48 C C 1.997 177.012 174.990 0.041 0.000 1.332 48 C CA 0.268 59.320 59.018 0.058 0.000 1.874 48 C CB 0.282 28.077 27.740 0.093 0.000 2.596 48 C HN 0.546 nan 8.230 nan 0.000 0.590 49 T N 0.718 115.287 114.554 0.024 0.000 3.054 49 T HA 0.115 4.465 4.350 0.000 0.000 0.255 49 T C 0.544 175.258 174.700 0.023 0.000 1.035 49 T CA 0.264 62.375 62.100 0.019 0.000 0.941 49 T CB -0.302 68.570 68.868 0.006 0.000 1.026 49 T HN 0.854 nan 8.240 nan 0.000 0.533 50 N N -0.180 118.539 118.700 0.032 0.000 2.475 50 N HA 0.184 4.924 4.740 0.000 0.000 0.272 50 N C -0.650 174.898 175.510 0.064 0.000 1.482 50 N CA -0.489 52.584 53.050 0.039 0.000 0.863 50 N CB -0.719 37.785 38.487 0.028 0.000 1.400 50 N HN 0.229 nan 8.380 nan 0.000 0.489 51 C N 0.261 119.606 119.300 0.075 0.000 2.422 51 C HA 0.835 5.295 4.460 0.000 0.000 0.364 51 C C 1.504 176.546 174.990 0.087 0.000 1.251 51 C CA -0.264 58.816 59.018 0.104 0.000 2.441 51 C CB 0.674 28.486 27.740 0.120 0.000 2.393 51 C HN 0.513 nan 8.230 nan 0.000 0.606 52 G N 0.924 109.781 108.800 0.096 0.000 2.442 52 G HA2 0.337 4.297 3.960 0.000 0.000 0.249 52 G HA3 0.337 4.297 3.960 0.000 0.000 0.249 52 G C 0.893 175.825 174.900 0.053 0.000 1.263 52 G CA 0.378 45.520 45.100 0.069 0.000 0.846 52 G HN 1.010 nan 8.290 nan 0.000 0.555 53 S N 0.763 116.486 115.700 0.039 0.000 2.474 53 S HA -0.074 4.396 4.470 0.000 0.000 0.235 53 S C 2.276 176.888 174.600 0.021 0.000 0.997 53 S CA 1.202 59.419 58.200 0.029 0.000 0.949 53 S CB -0.102 63.112 63.200 0.022 0.000 0.766 53 S HN 0.859 nan 8.310 nan 0.000 0.517 54 R N 0.718 121.229 120.500 0.019 0.000 2.246 54 R HA 0.322 4.662 4.340 0.000 0.000 0.199 54 R C 1.168 177.467 176.300 -0.003 0.000 0.984 54 R CA 0.461 56.565 56.100 0.006 0.000 1.015 54 R CB -0.935 nan 30.300 nan 0.000 0.930 54 R HN 0.710 nan 8.270 nan 0.000 0.475 55 Q N 0.728 120.538 119.800 0.016 0.000 2.352 55 Q HA 0.206 4.546 4.340 0.000 0.000 0.260 55 Q C -0.663 175.355 176.000 0.030 0.000 0.976 55 Q CA -0.083 55.733 55.803 0.021 0.000 0.881 55 Q CB 1.382 30.158 28.738 0.063 0.000 1.235 55 Q HN 0.281 nan 8.270 nan 0.000 0.419 56 T N 3.661 118.225 114.554 0.017 0.000 2.794 56 T HA 0.189 4.539 4.350 0.000 0.000 0.296 56 T C -0.303 174.495 174.700 0.163 0.000 0.949 56 T CA -0.264 61.827 62.100 -0.015 0.000 1.101 56 T CB 0.345 69.088 68.868 -0.207 0.000 0.905 56 T HN 0.281 nan 8.240 nan 0.000 0.516 57 K N 2.552 123.051 120.400 0.165 0.000 2.206 57 K HA 0.287 4.607 4.320 0.000 0.000 0.264 57 K C -0.732 176.101 176.600 0.389 0.000 0.967 57 K CA -0.843 55.613 56.287 0.282 0.000 0.844 57 K CB 1.538 34.134 32.500 0.159 0.000 1.099 57 K HN 0.605 nan 8.250 nan 0.000 0.441 58 Y N 2.379 122.901 120.300 0.369 0.000 2.442 58 Y HA -0.013 4.537 4.550 0.000 0.000 0.330 58 Y C -0.249 175.723 175.900 0.120 0.000 1.129 58 Y CA 0.262 58.537 58.100 0.293 0.000 1.365 58 Y CB 0.640 39.109 38.460 0.016 0.000 1.233 58 Y HN 0.520 nan 8.280 nan 0.000 0.529 59 D N 8.490 128.587 120.400 -0.506 0.000 2.453 59 D HA 0.289 4.929 4.640 0.000 0.000 0.238 59 D C -2.160 173.703 176.300 -0.729 0.000 1.088 59 D CA -2.495 51.248 54.000 -0.429 0.000 0.854 59 D CB 1.972 42.631 40.800 -0.234 0.000 1.076 59 D HN 0.334 nan 8.370 nan 0.000 0.533 60 P HA -0.123 nan 4.420 nan 0.000 0.216 60 P C 0.930 177.924 177.300 -0.509 0.000 1.150 60 P CA 0.875 63.498 63.100 -0.794 0.000 0.843 60 P CB 0.370 31.392 31.700 -1.131 0.000 0.787 61 N N -0.679 117.817 118.700 -0.340 0.000 2.289 61 N HA -0.136 4.604 4.740 0.000 0.000 0.184 61 N C 1.384 176.811 175.510 -0.139 0.000 1.016 61 N CA 1.007 53.945 53.050 -0.185 0.000 0.872 61 N CB -0.543 37.866 38.487 -0.131 0.000 0.973 61 N HN 0.408 nan 8.380 nan 0.000 0.433 62 Q N -0.404 119.287 119.800 -0.182 0.000 2.320 62 Q HA 0.165 4.505 4.340 0.000 0.000 0.201 62 Q C -0.241 175.703 176.000 -0.095 0.000 0.910 62 Q CA -0.066 55.662 55.803 -0.125 0.000 0.946 62 Q CB 0.503 29.163 28.738 -0.129 0.000 1.062 62 Q HN -0.006 nan 8.270 nan 0.000 0.503 63 S N -0.043 115.605 115.700 -0.087 0.000 2.552 63 S HA 0.194 4.664 4.470 0.000 0.000 0.314 63 S C 0.794 175.441 174.600 0.078 0.000 1.099 63 S CA -0.599 57.611 58.200 0.016 0.000 1.070 63 S CB 1.193 64.439 63.200 0.076 0.000 0.998 63 S HN 0.288 nan 8.310 nan 0.000 0.474 64 S N 2.643 118.384 115.700 0.068 0.000 2.561 64 S HA -0.042 4.428 4.470 0.000 0.000 0.225 64 S C 1.177 175.831 174.600 0.090 0.000 0.977 64 S CA 0.857 59.099 58.200 0.070 0.000 0.926 64 S CB -0.557 62.669 63.200 0.044 0.000 0.769 64 S HN 0.827 nan 8.310 nan 0.000 0.533 65 T N -1.938 112.684 114.554 0.114 0.000 3.134 65 T HA 0.272 4.622 4.350 0.000 0.000 0.260 65 T C -0.007 174.774 174.700 0.136 0.000 1.027 65 T CA -0.720 61.439 62.100 0.099 0.000 0.913 65 T CB -0.728 68.183 68.868 0.073 0.000 1.046 65 T HN 0.458 nan 8.240 nan 0.000 0.553 66 Y N 2.711 123.058 120.300 0.079 0.000 2.411 66 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 66 Y C 0.008 175.947 175.900 0.065 0.000 1.186 66 Y CA -0.538 57.628 58.100 0.111 0.000 1.381 66 Y CB 0.727 39.275 38.460 0.146 0.000 1.273 66 Y HN 0.137 nan 8.280 nan 0.000 0.546 67 Q N 5.241 124.591 119.800 -0.751 0.000 2.274 67 Q HA 0.605 4.945 4.340 0.000 0.000 0.268 67 Q C -1.413 174.096 176.000 -0.818 0.000 1.015 67 Q CA -0.586 54.861 55.803 -0.594 0.000 0.775 67 Q CB 1.534 30.112 28.738 -0.267 0.000 1.256 67 Q HN 0.922 nan 8.270 nan 0.000 0.442 68 A N 3.327 125.781 122.820 -0.610 0.000 2.425 68 A HA 0.463 4.783 4.320 0.000 0.000 0.242 68 A C -0.376 177.113 177.584 -0.157 0.000 1.077 68 A CA 0.210 52.070 52.037 -0.294 0.000 0.781 68 A CB 0.317 19.308 19.000 -0.015 0.000 1.020 68 A HN 0.791 nan 8.150 nan 0.000 0.494 69 D N 0.379 120.739 120.400 -0.066 0.000 2.819 69 D HA 0.428 5.068 4.640 0.000 0.000 0.232 69 D C 0.581 176.887 176.300 0.010 0.000 1.160 69 D CA 0.155 54.133 54.000 -0.036 0.000 0.858 69 D CB 1.926 42.701 40.800 -0.041 0.000 1.610 69 D HN 0.500 nan 8.370 nan 0.000 0.481 70 G N 2.256 111.060 108.800 0.008 0.000 3.088 70 G HA2 0.063 4.023 3.960 0.000 0.000 0.212 70 G HA3 0.063 4.023 3.960 0.000 0.000 0.212 70 G C 0.633 175.549 174.900 0.027 0.000 1.173 70 G CA -0.081 45.031 45.100 0.020 0.000 0.779 70 G HN 0.266 nan 8.290 nan 0.000 0.540 71 R N 0.209 120.730 120.500 0.035 0.000 2.536 71 R HA 0.548 4.888 4.340 0.000 0.000 0.279 71 R C 0.142 176.495 176.300 0.089 0.000 1.001 71 R CA -0.280 55.849 56.100 0.048 0.000 1.027 71 R CB 1.149 31.474 30.300 0.040 0.000 1.096 71 R HN 0.196 nan 8.270 nan 0.000 0.502 72 T N -1.619 112.983 114.554 0.080 0.000 2.950 72 T HA 0.667 5.017 4.350 0.000 0.000 0.288 72 T C -0.636 174.158 174.700 0.156 0.000 1.035 72 T CA -0.914 61.235 62.100 0.083 0.000 1.028 72 T CB 1.445 70.299 68.868 -0.024 0.000 1.109 72 T HN 0.729 nan 8.240 nan 0.000 0.514 73 W N -0.317 120.949 121.300 -0.057 0.000 3.083 73 W HA 0.755 5.415 4.660 0.000 0.000 0.333 73 W C -1.716 174.743 176.519 -0.100 0.000 1.217 73 W CA -1.240 56.061 57.345 -0.074 0.000 1.170 73 W CB 1.053 30.467 29.460 -0.076 0.000 1.437 73 W HN 0.899 nan 8.180 nan 0.000 0.557 74 S N 2.268 117.946 115.700 -0.037 0.000 2.566 74 S HA 0.691 5.161 4.470 0.000 0.000 0.273 74 S C -1.817 172.776 174.600 -0.012 0.000 1.157 74 S CA -0.586 57.474 58.200 -0.234 0.000 0.938 74 S CB 1.377 64.457 63.200 -0.199 0.000 1.087 74 S HN 0.583 nan 8.310 nan 0.000 0.474 75 I N 2.979 123.517 120.570 -0.052 0.000 2.769 75 I HA 0.709 4.879 4.170 0.000 0.000 0.298 75 I C -1.107 174.940 176.117 -0.118 0.000 1.128 75 I CA -0.254 61.006 61.300 -0.066 0.000 1.031 75 I CB 2.219 40.185 38.000 -0.056 0.000 1.235 75 I HN 0.618 nan 8.210 nan 0.000 0.423 76 S N 5.329 120.937 115.700 -0.154 0.000 2.779 76 S HA 0.548 5.018 4.470 0.000 0.000 0.293 76 S C -1.220 173.362 174.600 -0.029 0.000 1.150 76 S CA -0.363 57.826 58.200 -0.019 0.000 1.057 76 S CB 0.450 63.669 63.200 0.031 0.000 1.021 76 S HN 0.452 nan 8.310 nan 0.000 0.485 77 Y N 2.190 122.625 120.300 0.224 0.000 2.326 77 Y HA 0.411 4.961 4.550 -0.000 0.000 0.324 77 Y C 1.895 177.922 175.900 0.211 0.000 1.291 77 Y CA 0.284 58.531 58.100 0.244 0.000 1.348 77 Y CB 0.403 39.039 38.460 0.293 0.000 1.294 77 Y HN 0.706 nan 8.280 nan 0.000 0.525 78 G N 0.447 109.482 108.800 0.392 0.000 2.476 78 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 78 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 78 G C 0.936 176.001 174.900 0.275 0.000 1.164 78 G CA 1.186 46.489 45.100 0.340 0.000 0.768 78 G HN 0.826 nan 8.290 nan 0.000 0.560 79 D N 0.146 120.685 120.400 0.232 0.000 2.379 79 D HA 0.194 4.834 4.640 0.000 0.000 0.243 79 D C 1.724 178.086 176.300 0.104 0.000 1.088 79 D CA 0.893 54.975 54.000 0.137 0.000 0.925 79 D CB -0.824 40.020 40.800 0.073 0.000 0.888 79 D HN 0.617 nan 8.370 nan 0.000 0.529 80 G N -0.177 108.712 108.800 0.148 0.000 2.205 80 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 80 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 80 G C 0.460 175.430 174.900 0.117 0.000 0.980 80 G CA 0.526 45.693 45.100 0.112 0.000 0.632 80 G HN 0.876 nan 8.290 nan 0.000 0.533 81 S N -0.093 115.691 115.700 0.141 0.000 2.603 81 S HA 0.791 5.261 4.470 0.000 0.000 0.268 81 S C 0.305 175.148 174.600 0.404 0.000 1.317 81 S CA 0.861 59.149 58.200 0.146 0.000 1.012 81 S CB 2.042 65.147 63.200 -0.157 0.000 0.926 81 S HN 2.080 nan 8.310 nan 0.000 0.539 82 S N -0.040 115.922 115.700 0.437 0.000 2.688 82 S HA 0.928 5.398 4.470 0.000 0.000 0.275 82 S C -0.874 173.844 174.600 0.197 0.000 1.175 82 S CA -0.505 57.892 58.200 0.328 0.000 0.818 82 S CB 0.979 64.247 63.200 0.114 0.000 1.157 82 S HN 2.230 nan 8.310 nan 0.000 0.482 83 A N 0.228 122.978 122.820 -0.116 0.000 2.569 83 A HA 0.859 5.179 4.320 0.000 0.000 0.292 83 A C -0.617 176.503 177.584 -0.774 0.000 1.032 83 A CA -0.127 51.639 52.037 -0.451 0.000 0.669 83 A CB 0.531 18.992 19.000 -0.899 0.000 1.290 83 A HN 2.402 nan 8.150 nan 0.000 0.422 84 S N -0.510 114.561 115.700 -1.048 0.000 2.588 84 S HA 1.000 5.470 4.470 0.000 0.000 0.269 84 S C -0.045 173.726 174.600 -1.381 0.000 1.157 84 S CA 0.362 57.665 58.200 -1.495 0.000 0.824 84 S CB 1.155 63.900 63.200 -0.758 0.000 1.126 84 S HN 2.805 nan 8.310 nan 0.000 0.464 85 G N 0.300 108.194 108.800 -1.510 0.000 2.452 85 G HA2 0.443 4.403 3.960 0.000 0.000 0.224 85 G HA3 0.443 4.403 3.960 0.000 0.000 0.224 85 G C -1.555 173.189 174.900 -0.260 0.000 1.208 85 G CA -0.223 44.530 45.100 -0.579 0.000 0.946 85 G HN 1.694 nan 8.290 nan 0.000 0.481 86 I N -1.587 119.137 120.570 0.256 0.000 2.846 86 I HA 0.858 5.028 4.170 0.000 0.000 0.307 86 I C -0.673 175.688 176.117 0.406 0.000 1.053 86 I CA -1.186 60.300 61.300 0.310 0.000 1.050 86 I CB 1.853 39.956 38.000 0.173 0.000 1.239 86 I HN 0.396 nan 8.210 nan 0.000 0.439 87 L N 3.382 124.754 121.223 0.249 0.000 2.456 87 L HA 0.862 5.202 4.340 0.000 0.000 0.257 87 L C 0.329 177.224 176.870 0.042 0.000 1.162 87 L CA 0.320 55.207 54.840 0.079 0.000 0.808 87 L CB 1.310 43.385 42.059 0.026 0.000 1.136 87 L HN 1.000 nan 8.230 nan 0.000 0.466 88 A N 1.404 124.198 122.820 -0.044 0.000 2.536 88 A HA 0.731 5.051 4.320 0.000 0.000 0.293 88 A C -1.436 176.057 177.584 -0.152 0.000 1.119 88 A CA -0.657 51.329 52.037 -0.084 0.000 0.654 88 A CB 1.345 20.387 19.000 0.070 0.000 1.291 88 A HN 0.499 nan 8.150 nan 0.000 0.439 89 K N 0.554 120.832 120.400 -0.202 0.000 2.468 89 K HA 0.608 4.928 4.320 0.000 0.000 0.252 89 K C -2.060 174.471 176.600 -0.115 0.000 0.932 89 K CA -0.401 55.790 56.287 -0.160 0.000 0.794 89 K CB 1.843 34.251 32.500 -0.154 0.000 1.241 89 K HN 0.790 nan 8.250 nan 0.000 0.428 90 D N 1.002 121.354 120.400 -0.080 0.000 2.738 90 D HA 0.246 4.886 4.640 0.000 0.000 0.308 90 D C -1.506 174.775 176.300 -0.031 0.000 1.311 90 D CA -0.477 53.519 54.000 -0.006 0.000 0.799 90 D CB 1.451 42.304 40.800 0.088 0.000 1.332 90 D HN 0.537 nan 8.370 nan 0.000 0.441 91 N N -0.180 118.523 118.700 0.006 0.000 2.518 91 N HA 0.444 5.184 4.740 0.000 0.000 0.283 91 N C -0.685 174.811 175.510 -0.024 0.000 1.119 91 N CA -0.170 52.871 53.050 -0.015 0.000 0.983 91 N CB 1.680 40.171 38.487 0.006 0.000 1.139 91 N HN 0.098 nan 8.380 nan 0.000 0.465 92 V N 2.040 121.918 119.914 -0.061 0.000 2.487 92 V HA 0.281 4.401 4.120 0.000 0.000 0.298 92 V C -0.012 176.037 176.094 -0.074 0.000 1.028 92 V CA -0.988 61.264 62.300 -0.081 0.000 0.860 92 V CB 1.653 33.385 31.823 -0.153 0.000 0.991 92 V HN 0.589 nan 8.190 nan 0.000 0.427 93 N N 4.341 123.018 118.700 -0.039 0.000 2.457 93 N HA 0.332 5.072 4.740 0.000 0.000 0.250 93 N C -1.329 174.152 175.510 -0.048 0.000 0.982 93 N CA -0.389 52.643 53.050 -0.031 0.000 0.941 93 N CB 1.551 40.045 38.487 0.011 0.000 1.120 93 N HN 0.558 nan 8.380 nan 0.000 0.505 94 L N 3.737 124.900 121.223 -0.101 0.000 2.301 94 L HA 0.438 4.778 4.340 0.000 0.000 0.278 94 L C 1.059 177.904 176.870 -0.041 0.000 1.022 94 L CA 0.088 54.843 54.840 -0.141 0.000 0.854 94 L CB 0.685 42.505 42.059 -0.398 0.000 1.226 94 L HN 0.752 nan 8.230 nan 0.000 0.429 95 G N 3.331 112.166 108.800 0.059 0.000 2.283 95 G HA2 -0.081 3.879 3.960 0.000 0.000 0.280 95 G HA3 -0.081 3.879 3.960 0.000 0.000 0.280 95 G C 1.007 175.957 174.900 0.083 0.000 1.029 95 G CA 0.678 45.847 45.100 0.115 0.000 0.840 95 G HN 1.868 nan 8.290 nan 0.000 0.505 96 G N -2.027 106.802 108.800 0.048 0.000 2.213 96 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 96 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 96 G C 0.388 175.302 174.900 0.024 0.000 0.991 96 G CA 0.262 45.386 45.100 0.040 0.000 0.629 96 G HN 1.327 nan 8.290 nan 0.000 0.517 97 L N 1.216 122.444 121.223 0.007 0.000 2.260 97 L HA 0.602 4.942 4.340 0.000 0.000 0.289 97 L C 0.262 177.108 176.870 -0.039 0.000 1.057 97 L CA -0.923 53.909 54.840 -0.013 0.000 0.811 97 L CB 1.376 43.420 42.059 -0.026 0.000 1.184 97 L HN 0.139 nan 8.230 nan 0.000 0.429 98 L N 6.168 127.377 121.223 -0.024 0.000 2.282 98 L HA 0.390 4.730 4.340 0.000 0.000 0.287 98 L C -0.098 176.747 176.870 -0.042 0.000 1.075 98 L CA 0.155 54.978 54.840 -0.029 0.000 0.839 98 L CB 0.360 42.413 42.059 -0.010 0.000 1.219 98 L HN 0.375 nan 8.230 nan 0.000 0.434 99 I N 5.537 126.066 120.570 -0.068 0.000 2.379 99 I HA 0.163 4.333 4.170 0.000 0.000 0.290 99 I C 0.313 176.394 176.117 -0.061 0.000 1.063 99 I CA -0.220 61.035 61.300 -0.076 0.000 1.351 99 I CB 0.206 38.136 38.000 -0.117 0.000 1.410 99 I HN 0.503 nan 8.210 nan 0.000 0.505 100 K N 4.670 125.042 120.400 -0.047 0.000 2.172 100 K HA 0.419 4.739 4.320 0.000 0.000 0.276 100 K C 0.834 177.404 176.600 -0.049 0.000 1.013 100 K CA -0.239 56.025 56.287 -0.038 0.000 0.913 100 K CB 1.309 33.794 32.500 -0.025 0.000 1.055 100 K HN 0.888 nan 8.250 nan 0.000 0.461 101 G N 2.049 110.818 108.800 -0.050 0.000 2.273 101 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 101 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 101 G C -0.100 174.751 174.900 -0.082 0.000 1.047 101 G CA 0.276 45.339 45.100 -0.062 0.000 0.869 101 G HN 0.552 nan 8.290 nan 0.000 0.502 102 Q N 0.577 120.319 119.800 -0.098 0.000 2.314 102 Q HA 0.545 4.885 4.340 0.000 0.000 0.258 102 Q C 0.604 176.519 176.000 -0.143 0.000 0.954 102 Q CA 0.245 55.973 55.803 -0.124 0.000 0.890 102 Q CB 0.535 29.184 28.738 -0.148 0.000 1.210 102 Q HN 0.215 nan 8.270 nan 0.000 0.410 103 T N 6.016 120.483 114.554 -0.144 0.000 2.799 103 T HA 0.401 4.751 4.350 0.000 0.000 0.296 103 T C 0.081 174.656 174.700 -0.208 0.000 0.947 103 T CA -0.144 61.861 62.100 -0.157 0.000 1.141 103 T CB -0.426 68.360 68.868 -0.137 0.000 0.891 103 T HN 0.570 nan 8.240 nan 0.000 0.533 104 I N 0.294 120.723 120.570 -0.235 0.000 2.693 104 I HA 0.690 4.860 4.170 0.000 0.000 0.303 104 I C -0.512 175.412 176.117 -0.320 0.000 1.025 104 I CA -1.192 59.924 61.300 -0.306 0.000 1.086 104 I CB 2.269 40.043 38.000 -0.375 0.000 1.268 104 I HN 0.403 nan 8.210 nan 0.000 0.440 105 E N 5.512 125.464 120.200 -0.414 0.000 2.145 105 E HA 0.477 4.827 4.350 0.000 0.000 0.262 105 E C -1.298 175.199 176.600 -0.172 0.000 0.883 105 E CA -0.612 55.447 56.400 -0.568 0.000 0.748 105 E CB 2.181 31.008 29.700 -1.455 0.000 1.140 105 E HN 0.491 nan 8.360 nan 0.000 0.417 106 L N 2.449 123.759 121.223 0.146 0.000 2.281 106 L HA 0.456 4.796 4.340 0.000 0.000 0.285 106 L C 0.445 177.623 176.870 0.514 0.000 1.074 106 L CA -0.750 54.252 54.840 0.270 0.000 0.817 106 L CB 0.832 43.020 42.059 0.214 0.000 1.168 106 L HN 0.528 nan 8.230 nan 0.000 0.434 107 A N 3.738 126.844 122.820 0.476 0.000 2.388 107 A HA 0.342 4.662 4.320 0.000 0.000 0.257 107 A C 0.694 178.351 177.584 0.121 0.000 1.095 107 A CA -0.260 51.965 52.037 0.313 0.000 0.791 107 A CB 0.513 19.672 19.000 0.265 0.000 1.029 107 A HN 0.909 nan 8.150 nan 0.000 0.489 108 K N 0.444 120.824 120.400 -0.033 0.000 2.399 108 K HA 0.166 4.486 4.320 0.000 0.000 0.196 108 K C -0.172 176.393 176.600 -0.059 0.000 1.103 108 K CA 0.286 56.553 56.287 -0.033 0.000 0.986 108 K CB 0.470 32.928 32.500 -0.070 0.000 0.952 108 K HN 0.589 nan 8.250 nan 0.000 0.541 109 R N 1.291 121.716 120.500 -0.124 0.000 2.584 109 R HA 0.236 4.576 4.340 0.000 0.000 0.276 109 R C -1.217 175.004 176.300 -0.131 0.000 1.046 109 R CA -0.488 55.548 56.100 -0.106 0.000 0.906 109 R CB 1.899 32.119 30.300 -0.134 0.000 1.215 109 R HN 0.209 nan 8.270 nan 0.000 0.449 110 E N 0.878 121.062 120.200 -0.027 0.000 2.390 110 E HA 0.698 5.048 4.350 0.000 0.000 0.277 110 E C -1.169 175.522 176.600 0.153 0.000 0.939 110 E CA -0.994 55.429 56.400 0.039 0.000 0.769 110 E CB 1.980 31.750 29.700 0.115 0.000 1.251 110 E HN 0.535 nan 8.360 nan 0.000 0.450 111 A N 1.461 124.447 122.820 0.277 0.000 2.425 111 A HA 0.463 4.783 4.320 0.000 0.000 0.242 111 A C 1.283 178.963 177.584 0.160 0.000 1.077 111 A CA 0.437 52.585 52.037 0.186 0.000 0.781 111 A CB 0.354 19.445 19.000 0.153 0.000 1.020 111 A HN 0.933 nan 8.150 nan 0.000 0.494 112 A N 1.468 124.332 122.820 0.073 0.000 1.986 112 A HA -0.133 4.187 4.320 0.000 0.000 0.220 112 A C 2.406 180.008 177.584 0.030 0.000 1.171 112 A CA 2.543 54.612 52.037 0.054 0.000 0.640 112 A CB -1.211 17.805 19.000 0.025 0.000 0.811 112 A HN 1.717 nan 8.150 nan 0.000 0.451 113 S N -0.850 114.819 115.700 -0.050 0.000 2.383 113 S HA -0.171 4.299 4.470 0.000 0.000 0.229 113 S C 1.731 176.253 174.600 -0.131 0.000 1.030 113 S CA 1.519 59.629 58.200 -0.150 0.000 1.002 113 S CB -0.859 62.158 63.200 -0.305 0.000 0.829 113 S HN 0.517 nan 8.310 nan 0.000 0.467 114 F N 2.047 122.048 119.950 0.086 0.000 2.234 114 F HA 0.258 4.785 4.527 -0.000 0.000 0.296 114 F C 2.895 178.745 175.800 0.083 0.000 1.089 114 F CA 0.406 58.476 58.000 0.117 0.000 1.343 114 F CB -0.496 38.667 39.000 0.271 0.000 1.040 114 F HN 0.290 nan 8.300 nan 0.000 0.498 115 A N -0.821 122.156 122.820 0.261 0.000 2.019 115 A HA -0.146 4.174 4.320 0.000 0.000 0.219 115 A C 2.104 179.744 177.584 0.094 0.000 1.164 115 A CA 2.008 54.141 52.037 0.161 0.000 0.644 115 A CB -0.711 18.364 19.000 0.124 0.000 0.805 115 A HN 0.292 nan 8.150 nan 0.000 0.449 116 S N -0.820 114.922 115.700 0.069 0.000 2.540 116 S HA 0.309 4.779 4.470 0.000 0.000 0.218 116 S C 1.116 175.722 174.600 0.011 0.000 0.977 116 S CA 0.113 58.335 58.200 0.036 0.000 0.918 116 S CB 0.175 63.391 63.200 0.026 0.000 0.806 116 S HN 0.735 nan 8.310 nan 0.000 0.496 117 G N 2.541 111.343 108.800 0.002 0.000 2.621 117 G HA2 0.344 4.304 3.960 0.000 0.000 0.271 117 G HA3 0.344 4.304 3.960 0.000 0.000 0.271 117 G C -1.494 173.294 174.900 -0.186 0.000 1.236 117 G CA -0.861 44.185 45.100 -0.091 0.000 0.958 117 G HN 0.137 nan 8.290 nan 0.000 0.512 118 P HA 0.054 nan 4.420 nan 0.000 0.252 118 P C -0.156 176.827 177.300 -0.528 0.000 1.218 118 P CA 0.064 62.874 63.100 -0.484 0.000 0.807 118 P CB 0.170 31.379 31.700 -0.818 0.000 1.072 119 N N -0.372 118.085 118.700 -0.404 0.000 2.472 119 N HA 0.156 4.896 4.740 0.000 0.000 0.289 119 N C 0.212 175.593 175.510 -0.216 0.000 1.156 119 N CA -0.615 52.207 53.050 -0.380 0.000 0.940 119 N CB 0.485 38.791 38.487 -0.301 0.000 1.200 119 N HN -0.326 nan 8.380 nan 0.000 0.511 120 D N -1.090 119.195 120.400 -0.191 0.000 2.350 120 D HA 0.225 4.865 4.640 0.000 0.000 0.213 120 D C 0.514 176.645 176.300 -0.282 0.000 1.031 120 D CA 0.555 54.499 54.000 -0.093 0.000 0.861 120 D CB 0.297 41.161 40.800 0.106 0.000 0.926 120 D HN 0.716 nan 8.370 nan 0.000 0.520 121 G N -0.263 108.220 108.800 -0.528 0.000 2.323 121 G HA2 0.368 4.328 3.960 0.000 0.000 0.291 121 G HA3 0.368 4.328 3.960 0.000 0.000 0.291 121 G C -2.174 172.157 174.900 -0.949 0.000 1.278 121 G CA -0.805 43.601 45.100 -1.157 0.000 0.860 121 G HN -0.003 nan 8.290 nan 0.000 0.504 122 L N 0.118 120.635 121.223 -1.176 0.000 2.370 122 L HA 0.738 5.078 4.340 0.000 0.000 0.266 122 L C -0.604 175.993 176.870 -0.455 0.000 1.002 122 L CA -0.876 53.596 54.840 -0.613 0.000 0.818 122 L CB 1.990 43.789 42.059 -0.433 0.000 1.325 122 L HN 0.558 nan 8.230 nan 0.000 0.418 123 L N 2.452 123.482 121.223 -0.323 0.000 2.318 123 L HA 0.631 4.971 4.340 0.000 0.000 0.277 123 L C -0.015 176.685 176.870 -0.284 0.000 1.008 123 L CA -0.177 54.422 54.840 -0.402 0.000 0.846 123 L CB 0.816 42.451 42.059 -0.707 0.000 1.220 123 L HN 0.670 nan 8.230 nan 0.000 0.423 124 G N 5.410 114.098 108.800 -0.187 0.000 2.355 124 G HA2 0.438 4.398 3.960 0.000 0.000 0.276 124 G HA3 0.438 4.398 3.960 0.000 0.000 0.276 124 G C 0.269 175.108 174.900 -0.102 0.000 1.198 124 G CA -0.360 44.700 45.100 -0.067 0.000 0.876 124 G HN 0.743 nan 8.290 nan 0.000 0.478 125 L N 3.104 124.306 121.223 -0.034 0.000 3.014 125 L HA 0.275 4.615 4.340 0.000 0.000 0.263 125 L C 1.606 178.605 176.870 0.215 0.000 1.207 125 L CA -0.397 54.427 54.840 -0.027 0.000 1.017 125 L CB 0.314 42.258 42.059 -0.191 0.000 1.360 125 L HN 0.629 nan 8.230 nan 0.000 0.560 126 G N -0.494 108.427 108.800 0.202 0.000 2.535 126 G HA2 0.337 4.297 3.960 0.000 0.000 0.282 126 G HA3 0.337 4.297 3.960 0.000 0.000 0.282 126 G C -0.571 174.293 174.900 -0.059 0.000 1.350 126 G CA -0.425 44.816 45.100 0.235 0.000 1.039 126 G HN -0.103 nan 8.290 nan 0.000 0.509 127 F N -0.250 119.660 119.950 -0.066 0.000 2.382 127 F HA 0.195 4.722 4.527 -0.000 0.000 0.331 127 F C 1.649 177.393 175.800 -0.094 0.000 1.121 127 F CA -0.272 57.651 58.000 -0.128 0.000 1.183 127 F CB 1.238 40.091 39.000 -0.246 0.000 1.207 127 F HN 0.540 nan 8.300 nan 0.000 0.555 128 D N -1.907 118.547 120.400 0.089 0.000 2.392 128 D HA -0.133 4.507 4.640 0.000 0.000 0.228 128 D C 1.530 177.827 176.300 -0.006 0.000 1.003 128 D CA 1.011 55.023 54.000 0.019 0.000 0.917 128 D CB -1.138 39.665 40.800 0.005 0.000 0.890 128 D HN 0.575 nan 8.370 nan 0.000 0.532 129 T N -1.323 113.226 114.554 -0.009 0.000 3.085 129 T HA -0.034 4.316 4.350 0.000 0.000 0.263 129 T C 1.627 176.266 174.700 -0.102 0.000 1.127 129 T CA 0.465 62.523 62.100 -0.070 0.000 1.103 129 T CB -0.684 68.115 68.868 -0.116 0.000 0.921 129 T HN 0.561 nan 8.240 nan 0.000 0.510 130 I N 0.224 120.735 120.570 -0.097 0.000 3.856 130 I HA 0.349 4.519 4.170 0.000 0.000 0.330 130 I C 0.172 176.251 176.117 -0.063 0.000 1.546 130 I CA -0.991 60.237 61.300 -0.121 0.000 1.132 130 I CB -0.292 37.578 38.000 -0.218 0.000 1.157 130 I HN -0.022 nan 8.210 nan 0.000 0.440 131 T N -1.212 113.315 114.554 -0.046 0.000 2.926 131 T HA 0.095 4.445 4.350 0.000 0.000 0.307 131 T C 1.540 176.222 174.700 -0.031 0.000 1.059 131 T CA 0.324 62.401 62.100 -0.037 0.000 1.122 131 T CB 1.222 70.064 68.868 -0.045 0.000 0.972 131 T HN 0.453 nan 8.240 nan 0.000 0.545 132 T N -0.482 114.063 114.554 -0.015 0.000 2.962 132 T HA 0.047 4.397 4.350 0.000 0.000 0.270 132 T C 0.650 175.359 174.700 0.016 0.000 1.088 132 T CA 0.196 62.301 62.100 0.009 0.000 1.127 132 T CB -0.162 68.741 68.868 0.057 0.000 0.883 132 T HN 0.477 nan 8.240 nan 0.000 0.493 133 V N 1.844 121.761 119.914 0.005 0.000 2.417 133 V HA 0.442 4.562 4.120 0.000 0.000 0.291 133 V C 0.272 176.356 176.094 -0.017 0.000 1.024 133 V CA -1.358 60.945 62.300 0.005 0.000 0.861 133 V CB 1.485 33.316 31.823 0.014 0.000 0.985 133 V HN 0.352 nan 8.190 nan 0.000 0.436 134 R N 2.877 123.367 120.500 -0.017 0.000 2.537 134 R HA 0.433 4.773 4.340 0.000 0.000 0.280 134 R C 1.238 177.523 176.300 -0.026 0.000 1.058 134 R CA 1.275 57.361 56.100 -0.024 0.000 1.057 134 R CB 0.379 30.665 30.300 -0.022 0.000 0.973 134 R HN 1.123 nan 8.270 nan 0.000 0.438 135 G N 2.098 110.880 108.800 -0.030 0.000 2.175 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 135 G C -0.186 174.691 174.900 -0.039 0.000 0.982 135 G CA 0.006 45.087 45.100 -0.031 0.000 0.641 135 G HN 0.525 nan 8.290 nan 0.000 0.527 136 V N 2.579 122.466 119.914 -0.045 0.000 2.488 136 V HA 0.398 4.518 4.120 0.000 0.000 0.277 136 V C 0.387 176.446 176.094 -0.059 0.000 1.046 136 V CA -0.431 61.834 62.300 -0.060 0.000 0.986 136 V CB 1.470 33.249 31.823 -0.074 0.000 0.989 136 V HN 0.193 nan 8.190 nan 0.000 0.475 137 K N 3.682 124.044 120.400 -0.063 0.000 2.227 137 K HA 0.350 4.670 4.320 0.000 0.000 0.280 137 K C 0.526 177.079 176.600 -0.078 0.000 1.041 137 K CA -0.209 56.043 56.287 -0.058 0.000 0.905 137 K CB 1.452 33.921 32.500 -0.051 0.000 1.068 137 K HN 0.887 nan 8.250 nan 0.000 0.470 138 T N -0.022 114.489 114.554 -0.072 0.000 2.766 138 T HA 0.139 4.489 4.350 0.000 0.000 0.295 138 T C -1.690 172.941 174.700 -0.114 0.000 1.024 138 T CA -1.343 60.699 62.100 -0.096 0.000 1.018 138 T CB 0.588 69.409 68.868 -0.078 0.000 1.002 138 T HN 0.161 nan 8.240 nan 0.000 0.532 139 P HA -0.071 nan 4.420 nan 0.000 0.215 139 P C 1.911 179.121 177.300 -0.150 0.000 1.153 139 P CA 0.984 63.965 63.100 -0.199 0.000 0.853 139 P CB -0.031 31.486 31.700 -0.304 0.000 0.788 140 M N -0.806 118.731 119.600 -0.105 0.000 2.159 140 M HA -0.136 4.344 4.480 0.000 0.000 0.263 140 M C 1.398 177.707 176.300 0.015 0.000 1.063 140 M CA 1.726 57.023 55.300 -0.004 0.000 1.110 140 M CB -1.578 31.066 32.600 0.073 0.000 1.374 140 M HN -0.073 nan 8.290 nan 0.000 0.411 141 D N 0.454 120.848 120.400 -0.010 0.000 2.104 141 D HA -0.150 4.490 4.640 0.000 0.000 0.194 141 D C 1.713 178.008 176.300 -0.008 0.000 0.994 141 D CA 1.122 55.122 54.000 0.000 0.000 0.830 141 D CB -0.369 40.422 40.800 -0.016 0.000 0.959 141 D HN 0.312 nan 8.370 nan 0.000 0.452 142 N N 0.206 118.884 118.700 -0.038 0.000 2.216 142 N HA -0.047 4.693 4.740 0.000 0.000 0.183 142 N C 2.113 177.604 175.510 -0.031 0.000 1.017 142 N CA 0.249 53.273 53.050 -0.042 0.000 0.861 142 N CB -0.268 38.177 38.487 -0.070 0.000 0.986 142 N HN 0.246 nan 8.380 nan 0.000 0.428 143 L N 0.786 121.988 121.223 -0.035 0.000 2.042 143 L HA -0.130 4.210 4.340 0.000 0.000 0.210 143 L C 2.146 179.033 176.870 0.029 0.000 1.076 143 L CA 0.971 55.804 54.840 -0.012 0.000 0.749 143 L CB -0.358 41.699 42.059 -0.002 0.000 0.893 143 L HN 0.107 nan 8.230 nan 0.000 0.432 144 I N -0.542 120.054 120.570 0.044 0.000 2.133 144 I HA -0.270 3.900 4.170 0.000 0.000 0.238 144 I C 2.792 178.931 176.117 0.037 0.000 1.074 144 I CA 1.596 62.930 61.300 0.057 0.000 1.342 144 I CB -0.421 37.621 38.000 0.070 0.000 1.053 144 I HN 0.317 nan 8.210 nan 0.000 0.404 145 S N 0.261 115.974 115.700 0.022 0.000 2.419 145 S HA -0.222 4.248 4.470 0.000 0.000 0.233 145 S C 1.792 176.397 174.600 0.008 0.000 1.016 145 S CA 0.992 59.200 58.200 0.013 0.000 0.974 145 S CB -0.469 62.733 63.200 0.004 0.000 0.786 145 S HN 0.514 nan 8.310 nan 0.000 0.492 146 Q N 0.539 120.341 119.800 0.004 0.000 2.360 146 Q HA 0.301 4.641 4.340 0.000 0.000 0.202 146 Q C 1.125 177.131 176.000 0.011 0.000 0.915 146 Q CA 0.181 55.985 55.803 0.001 0.000 0.943 146 Q CB 0.045 28.776 28.738 -0.011 0.000 1.064 146 Q HN 0.793 nan 8.270 nan 0.000 0.511 147 G N 1.106 109.919 108.800 0.021 0.000 2.198 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 147 G C 0.545 175.466 174.900 0.034 0.000 1.025 147 G CA 0.256 45.374 45.100 0.030 0.000 0.769 147 G HN 0.393 nan 8.290 nan 0.000 0.507 148 L N -0.420 120.822 121.223 0.032 0.000 2.395 148 L HA 0.297 4.637 4.340 0.000 0.000 0.218 148 L C 1.607 178.517 176.870 0.066 0.000 1.130 148 L CA 1.002 55.863 54.840 0.036 0.000 0.826 148 L CB -0.202 41.865 42.059 0.014 0.000 0.941 148 L HN 0.639 nan 8.230 nan 0.000 0.451 149 I N -5.248 115.371 120.570 0.082 0.000 2.686 149 I HA 0.326 4.496 4.170 0.000 0.000 0.295 149 I C 0.831 177.006 176.117 0.097 0.000 1.114 149 I CA -0.597 60.771 61.300 0.113 0.000 1.038 149 I CB 2.063 40.163 38.000 0.167 0.000 1.238 149 I HN -0.155 nan 8.210 nan 0.000 0.420 150 S N 3.572 119.328 115.700 0.094 0.000 2.458 150 S HA 0.264 4.734 4.470 0.000 0.000 0.223 150 S C 0.824 175.479 174.600 0.091 0.000 1.019 150 S CA -0.089 58.159 58.200 0.079 0.000 0.937 150 S CB -0.116 63.123 63.200 0.065 0.000 0.788 150 S HN 0.750 nan 8.310 nan 0.000 0.511 151 R N 2.213 122.782 120.500 0.114 0.000 2.494 151 R HA 0.400 4.740 4.340 0.000 0.000 0.305 151 R C -2.860 173.537 176.300 0.162 0.000 0.959 151 R CA -2.219 53.957 56.100 0.128 0.000 0.864 151 R CB 1.391 31.770 30.300 0.132 0.000 1.159 151 R HN 0.110 nan 8.270 nan 0.000 0.446 152 P HA 0.043 nan 4.420 nan 0.000 0.225 152 P C -0.737 176.712 177.300 0.249 0.000 1.768 152 P CA 0.402 63.624 63.100 0.204 0.000 0.943 152 P CB -0.405 31.401 31.700 0.177 0.000 1.936 153 I N -1.582 119.143 120.570 0.260 0.000 3.174 153 I HA 0.799 4.969 4.170 0.000 0.000 0.313 153 I C -1.448 174.858 176.117 0.315 0.000 1.155 153 I CA -1.958 59.474 61.300 0.219 0.000 0.977 153 I CB 2.448 40.537 38.000 0.148 0.000 1.248 153 I HN -0.129 nan 8.210 nan 0.000 0.453 154 F N 0.414 120.405 119.950 0.068 0.000 2.604 154 F HA 0.842 5.369 4.527 0.000 0.000 0.316 154 F C -0.332 175.417 175.800 -0.085 0.000 1.136 154 F CA -0.883 57.055 58.000 -0.103 0.000 0.989 154 F CB 0.958 39.718 39.000 -0.399 0.000 1.258 154 F HN 0.672 nan 8.300 nan 0.000 0.451 155 G N 1.917 110.754 108.800 0.061 0.000 2.356 155 G HA2 0.571 4.531 3.960 0.000 0.000 0.298 155 G HA3 0.571 4.531 3.960 0.000 0.000 0.298 155 G C -1.576 173.145 174.900 -0.297 0.000 1.145 155 G CA -0.910 44.174 45.100 -0.027 0.000 0.850 155 G HN 0.702 nan 8.290 nan 0.000 0.487 156 V N 2.569 122.047 119.914 -0.728 0.000 2.483 156 V HA 0.361 4.481 4.120 0.000 0.000 0.297 156 V C -1.218 174.360 176.094 -0.861 0.000 1.027 156 V CA -0.800 60.996 62.300 -0.839 0.000 0.855 156 V CB 1.301 32.682 31.823 -0.735 0.000 0.995 156 V HN 0.751 nan 8.190 nan 0.000 0.424 157 Y N 6.034 125.999 120.300 -0.559 0.000 2.331 157 Y HA 0.745 5.295 4.550 0.000 0.000 0.334 157 Y C -1.080 174.673 175.900 -0.244 0.000 0.960 157 Y CA -0.846 57.113 58.100 -0.235 0.000 1.130 157 Y CB 1.427 39.966 38.460 0.133 0.000 1.164 157 Y HN 0.534 nan 8.280 nan 0.000 0.458 158 L N 7.249 127.918 121.223 -0.923 0.000 2.319 158 L HA 0.606 4.946 4.340 0.000 0.000 0.281 158 L C 0.631 176.935 176.870 -0.943 0.000 1.005 158 L CA -0.895 53.341 54.840 -1.008 0.000 0.828 158 L CB 1.516 42.949 42.059 -1.045 0.000 1.227 158 L HN 0.882 nan 8.230 nan 0.000 0.415 159 G N 2.636 111.025 108.800 -0.685 0.000 2.580 159 G HA2 0.408 4.368 3.960 0.000 0.000 0.278 159 G HA3 0.408 4.368 3.960 0.000 0.000 0.278 159 G C -0.604 174.310 174.900 0.024 0.000 1.212 159 G CA -0.550 44.369 45.100 -0.301 0.000 0.939 159 G HN 0.518 nan 8.290 nan 0.000 0.513 160 K N 0.072 120.508 120.400 0.059 0.000 2.182 160 K HA 0.469 4.789 4.320 0.000 0.000 0.262 160 K C 1.026 177.662 176.600 0.060 0.000 0.957 160 K CA -0.367 55.967 56.287 0.079 0.000 0.842 160 K CB 2.088 34.628 32.500 0.066 0.000 1.099 160 K HN 0.395 nan 8.250 nan 0.000 0.438 161 A N 3.573 126.416 122.820 0.038 0.000 1.948 161 A HA -0.245 4.075 4.320 0.000 0.000 0.220 161 A C 1.935 179.523 177.584 0.008 0.000 1.177 161 A CA 1.915 53.953 52.037 0.001 0.000 0.636 161 A CB -0.507 18.474 19.000 -0.032 0.000 0.815 161 A HN 0.895 nan 8.150 nan 0.000 0.449 162 K N -0.452 119.958 120.400 0.017 0.000 2.280 162 K HA -0.090 4.230 4.320 0.000 0.000 0.202 162 K C 0.811 177.426 176.600 0.024 0.000 1.047 162 K CA 1.789 58.085 56.287 0.015 0.000 0.942 162 K CB -0.430 32.081 32.500 0.019 0.000 0.739 162 K HN 0.604 nan 8.250 nan 0.000 0.457 163 N N -0.341 118.382 118.700 0.038 0.000 2.214 163 N HA 0.129 4.869 4.740 0.000 0.000 0.214 163 N C 0.116 175.658 175.510 0.052 0.000 1.132 163 N CA 0.114 53.193 53.050 0.049 0.000 0.856 163 N CB 1.209 39.739 38.487 0.071 0.000 1.020 163 N HN 0.472 nan 8.380 nan 0.000 0.509 164 G N 0.206 109.029 108.800 0.039 0.000 2.192 164 G HA2 -0.115 3.845 3.960 0.000 0.000 0.193 164 G HA3 -0.115 3.845 3.960 0.000 0.000 0.193 164 G C 0.623 175.546 174.900 0.039 0.000 0.999 164 G CA -0.213 44.908 45.100 0.036 0.000 0.659 164 G HN 0.650 nan 8.290 nan 0.000 0.503 165 G N -0.237 108.591 108.800 0.046 0.000 2.527 165 G HA2 0.397 4.357 3.960 0.000 0.000 0.268 165 G HA3 0.397 4.357 3.960 0.000 0.000 0.268 165 G C 1.375 176.323 174.900 0.080 0.000 1.175 165 G CA 1.802 46.929 45.100 0.044 0.000 0.962 165 G HN 2.760 nan 8.290 nan 0.000 0.560 166 G N -1.911 106.926 108.800 0.062 0.000 2.693 166 G HA2 0.512 4.472 3.960 0.000 0.000 0.226 166 G HA3 0.512 4.472 3.960 0.000 0.000 0.226 166 G C 1.083 176.044 174.900 0.102 0.000 1.354 166 G CA 0.815 45.968 45.100 0.089 0.000 0.873 166 G HN 3.221 nan 8.290 nan 0.000 0.562 167 G N -1.505 107.363 108.800 0.114 0.000 2.339 167 G HA2 0.665 4.625 3.960 0.000 0.000 0.302 167 G HA3 0.665 4.625 3.960 0.000 0.000 0.302 167 G C -1.176 173.832 174.900 0.180 0.000 1.425 167 G CA 0.723 45.820 45.100 -0.004 0.000 0.899 167 G HN 1.642 nan 8.290 nan 0.000 0.619 168 E N -0.742 119.584 120.200 0.210 0.000 2.388 168 E HA 0.544 4.894 4.350 0.000 0.000 0.289 168 E C -1.959 174.756 176.600 0.192 0.000 0.944 168 E CA -0.711 55.833 56.400 0.240 0.000 0.792 168 E CB 1.730 31.594 29.700 0.274 0.000 1.239 168 E HN 0.480 nan 8.360 nan 0.000 0.412 169 Y N 3.097 123.418 120.300 0.035 0.000 2.377 169 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 169 Y C -0.116 175.789 175.900 0.009 0.000 1.011 169 Y CA -0.594 57.494 58.100 -0.020 0.000 1.093 169 Y CB 1.507 39.956 38.460 -0.017 0.000 1.201 169 Y HN 0.401 nan 8.280 nan 0.000 0.455 170 I N 4.685 125.297 120.570 0.070 0.000 2.439 170 I HA 0.258 4.428 4.170 0.000 0.000 0.283 170 I C -1.291 174.842 176.117 0.027 0.000 1.023 170 I CA -0.612 60.766 61.300 0.130 0.000 1.100 170 I CB 0.986 39.095 38.000 0.182 0.000 1.238 170 I HN 0.388 nan 8.210 nan 0.000 0.445 171 F N 4.416 124.522 119.950 0.258 0.000 2.421 171 F HA 0.488 5.015 4.527 0.000 0.000 0.358 171 F C 1.322 177.239 175.800 0.196 0.000 1.115 171 F CA 0.001 58.146 58.000 0.241 0.000 1.160 171 F CB 1.221 40.310 39.000 0.148 0.000 1.123 171 F HN 0.733 nan 8.300 nan 0.000 0.508 172 G N 1.635 110.629 108.800 0.323 0.000 2.159 172 G HA2 0.129 4.089 3.960 0.000 0.000 0.227 172 G HA3 0.129 4.089 3.960 0.000 0.000 0.227 172 G C 0.127 175.135 174.900 0.180 0.000 0.986 172 G CA -0.337 44.904 45.100 0.236 0.000 0.651 172 G HN 1.351 nan 8.290 nan 0.000 0.523 173 G N -1.221 107.695 108.800 0.194 0.000 2.489 173 G HA2 0.852 4.812 3.960 0.000 0.000 0.305 173 G HA3 0.852 4.812 3.960 0.000 0.000 0.305 173 G C -1.032 174.022 174.900 0.256 0.000 1.311 173 G CA 0.101 45.286 45.100 0.141 0.000 0.813 173 G HN 1.662 nan 8.290 nan 0.000 0.480 174 Y N -1.609 118.780 120.300 0.148 0.000 2.670 174 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 174 Y C -1.783 174.213 175.900 0.160 0.000 1.185 174 Y CA -1.480 56.755 58.100 0.224 0.000 1.053 174 Y CB 2.018 40.660 38.460 0.302 0.000 1.298 174 Y HN 0.510 nan 8.280 nan 0.000 0.459 175 D N 0.609 121.221 120.400 0.353 0.000 2.453 175 D HA 0.234 4.874 4.640 0.000 0.000 0.238 175 D C 0.365 176.581 176.300 -0.140 0.000 1.088 175 D CA -0.231 53.805 54.000 0.059 0.000 0.854 175 D CB 1.689 42.516 40.800 0.045 0.000 1.076 175 D HN 0.704 nan 8.370 nan 0.000 0.533 176 S N 1.349 116.902 115.700 -0.245 0.000 2.555 176 S HA -0.139 4.331 4.470 0.000 0.000 0.230 176 S C 1.631 175.729 174.600 -0.837 0.000 0.978 176 S CA 1.035 58.730 58.200 -0.842 0.000 0.934 176 S CB -0.549 62.343 63.200 -0.513 0.000 0.766 176 S HN 0.531 nan 8.310 nan 0.000 0.533 177 T N -0.958 113.309 114.554 -0.478 0.000 3.055 177 T HA 0.189 4.539 4.350 0.000 0.000 0.265 177 T C 1.532 175.995 174.700 -0.395 0.000 1.111 177 T CA 0.188 62.066 62.100 -0.371 0.000 1.118 177 T CB -0.182 68.542 68.868 -0.240 0.000 0.909 177 T HN 0.166 nan 8.240 nan 0.000 0.501 178 K N 1.048 121.172 120.400 -0.459 0.000 2.418 178 K HA 0.261 4.581 4.320 0.000 0.000 0.195 178 K C 0.289 176.787 176.600 -0.171 0.000 1.035 178 K CA 0.117 56.176 56.287 -0.379 0.000 1.003 178 K CB -0.194 32.120 32.500 -0.310 0.000 0.793 178 K HN 0.725 nan 8.250 nan 0.000 0.494 179 F N -0.093 119.679 119.950 -0.298 0.000 2.650 179 F HA 0.540 5.067 4.527 -0.000 0.000 0.320 179 F C -0.815 174.917 175.800 -0.114 0.000 1.091 179 F CA -1.668 56.230 58.000 -0.169 0.000 0.962 179 F CB 1.089 39.968 39.000 -0.201 0.000 1.363 179 F HN -0.276 nan 8.300 nan 0.000 0.482 180 K N 1.100 121.614 120.400 0.190 0.000 2.259 180 K HA 0.838 5.158 4.320 0.000 0.000 0.252 180 K C 0.008 176.715 176.600 0.177 0.000 0.936 180 K CA -0.527 55.810 56.287 0.082 0.000 0.810 180 K CB 1.712 34.231 32.500 0.031 0.000 1.143 180 K HN 1.599 nan 8.250 nan 0.000 0.427 181 G N 1.294 110.159 108.800 0.108 0.000 2.584 181 G HA2 -0.222 3.738 3.960 0.000 0.000 0.229 181 G HA3 -0.222 3.738 3.960 0.000 0.000 0.229 181 G C -0.870 174.139 174.900 0.182 0.000 1.320 181 G CA -0.393 44.772 45.100 0.108 0.000 0.891 181 G HN 0.668 nan 8.290 nan 0.000 0.573 182 S N -0.301 115.471 115.700 0.119 0.000 2.585 182 S HA 0.647 5.117 4.470 0.000 0.000 0.277 182 S C 0.664 175.300 174.600 0.060 0.000 1.241 182 S CA -0.572 57.696 58.200 0.112 0.000 1.041 182 S CB 1.243 64.479 63.200 0.061 0.000 0.987 182 S HN 0.634 nan 8.310 nan 0.000 0.512 183 L N 2.138 123.355 121.223 -0.011 0.000 2.397 183 L HA 0.313 4.653 4.340 0.000 0.000 0.271 183 L C 0.380 177.221 176.870 -0.048 0.000 1.148 183 L CA -0.129 54.618 54.840 -0.154 0.000 0.825 183 L CB 0.616 42.484 42.059 -0.319 0.000 1.117 183 L HN 0.538 nan 8.230 nan 0.000 0.456 184 T N 0.913 115.466 114.554 -0.002 0.000 2.794 184 T HA 0.263 4.613 4.350 0.000 0.000 0.280 184 T C -0.003 174.683 174.700 -0.023 0.000 0.987 184 T CA -0.485 61.650 62.100 0.057 0.000 0.993 184 T CB 1.293 70.315 68.868 0.257 0.000 0.939 184 T HN 0.492 nan 8.240 nan 0.000 0.449 185 T N 3.203 117.742 114.554 -0.025 0.000 2.817 185 T HA 0.486 4.836 4.350 0.000 0.000 0.293 185 T C -0.193 174.484 174.700 -0.038 0.000 0.964 185 T CA -0.417 61.653 62.100 -0.050 0.000 1.085 185 T CB 0.567 69.416 68.868 -0.031 0.000 0.921 185 T HN 0.330 nan 8.240 nan 0.000 0.502 186 V N 6.889 126.764 119.914 -0.066 0.000 2.525 186 V HA 0.391 4.511 4.120 0.000 0.000 0.299 186 V C -2.157 173.916 176.094 -0.035 0.000 1.034 186 V CA -2.135 60.131 62.300 -0.057 0.000 0.863 186 V CB 1.839 33.601 31.823 -0.101 0.000 0.999 186 V HN 0.725 nan 8.190 nan 0.000 0.423 187 P HA 0.260 nan 4.420 nan 0.000 0.271 187 P C -0.964 176.340 177.300 0.007 0.000 1.218 187 P CA -0.042 63.056 63.100 -0.005 0.000 0.780 187 P CB 1.312 33.003 31.700 -0.015 0.000 0.901 188 I N 2.357 122.947 120.570 0.033 0.000 2.441 188 I HA 0.226 4.396 4.170 0.000 0.000 0.295 188 I C 0.249 176.341 176.117 -0.043 0.000 0.994 188 I CA -0.402 60.929 61.300 0.053 0.000 1.144 188 I CB 1.569 39.681 38.000 0.187 0.000 1.314 188 I HN 0.336 nan 8.210 nan 0.000 0.445 189 D N 5.400 125.765 120.400 -0.058 0.000 2.427 189 D HA 0.151 4.791 4.640 0.000 0.000 0.226 189 D C 0.337 176.514 176.300 -0.206 0.000 1.076 189 D CA -0.295 53.631 54.000 -0.123 0.000 0.849 189 D CB 0.585 41.335 40.800 -0.083 0.000 1.052 189 D HN 0.458 nan 8.370 nan 0.000 0.515 190 N N 1.844 120.306 118.700 -0.396 0.000 2.273 190 N HA -0.070 4.670 4.740 0.000 0.000 0.231 190 N C 0.870 176.085 175.510 -0.492 0.000 1.134 190 N CA -0.162 52.489 53.050 -0.665 0.000 0.856 190 N CB -0.024 37.515 38.487 -1.580 0.000 1.068 190 N HN 0.216 nan 8.380 nan 0.000 0.510 191 S N 0.753 116.268 115.700 -0.308 0.000 2.419 191 S HA -0.100 4.370 4.470 0.000 0.000 0.235 191 S C 1.515 175.964 174.600 -0.251 0.000 1.019 191 S CA 0.527 58.582 58.200 -0.243 0.000 0.982 191 S CB -0.263 62.838 63.200 -0.166 0.000 0.789 191 S HN 0.360 nan 8.310 nan 0.000 0.490 192 R N 0.387 120.722 120.500 -0.275 0.000 2.468 192 R HA 0.328 4.668 4.340 0.000 0.000 0.280 192 R C 1.325 177.277 176.300 -0.581 0.000 0.963 192 R CA 0.357 56.230 56.100 -0.379 0.000 1.083 192 R CB 0.329 30.428 30.300 -0.335 0.000 1.200 192 R HN 0.567 nan 8.270 nan 0.000 0.541 193 G N 0.283 108.824 108.800 -0.431 0.000 2.176 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 193 G C -0.160 174.664 174.900 -0.126 0.000 0.979 193 G CA -0.128 44.766 45.100 -0.343 0.000 0.641 193 G HN 0.159 nan 8.290 nan 0.000 0.530 194 W N -1.069 120.234 121.300 0.004 0.000 2.703 194 W HA 0.712 5.372 4.660 -0.000 0.000 0.359 194 W C -0.424 176.169 176.519 0.124 0.000 1.168 194 W CA -2.027 55.395 57.345 0.128 0.000 1.177 194 W CB 0.391 29.898 29.460 0.078 0.000 1.434 194 W HN 0.059 nan 8.180 nan 0.000 0.618 195 W N 1.652 123.285 121.300 0.555 0.000 2.085 195 W HA 0.457 5.117 4.660 -0.000 0.000 0.392 195 W C 0.774 177.426 176.519 0.222 0.000 0.862 195 W CA -0.277 57.330 57.345 0.437 0.000 1.542 195 W CB 0.013 29.759 29.460 0.476 0.000 1.672 195 W HN 0.173 nan 8.180 nan 0.000 0.309 196 G N 3.220 112.179 108.800 0.264 0.000 2.372 196 G HA2 0.635 4.595 3.960 0.000 0.000 0.283 196 G HA3 0.635 4.595 3.960 0.000 0.000 0.283 196 G C -0.501 174.438 174.900 0.066 0.000 1.177 196 G CA -0.558 44.615 45.100 0.123 0.000 0.842 196 G HN 0.477 nan 8.290 nan 0.000 0.503 197 I N -1.614 118.962 120.570 0.009 0.000 3.264 197 I HA 0.774 4.944 4.170 0.000 0.000 0.315 197 I C -0.635 175.409 176.117 -0.121 0.000 1.154 197 I CA -1.045 60.222 61.300 -0.055 0.000 0.962 197 I CB 2.458 40.406 38.000 -0.088 0.000 1.265 197 I HN 0.272 nan 8.210 nan 0.000 0.463 198 T N 2.286 116.744 114.554 -0.160 0.000 2.792 198 T HA 0.520 4.870 4.350 0.000 0.000 0.280 198 T C -0.526 173.970 174.700 -0.341 0.000 0.990 198 T CA -0.392 61.569 62.100 -0.231 0.000 0.960 198 T CB 1.690 70.469 68.868 -0.149 0.000 0.939 198 T HN 0.398 nan 8.240 nan 0.000 0.439 199 V N 4.121 123.658 119.914 -0.628 0.000 2.383 199 V HA 0.175 4.295 4.120 0.000 0.000 0.275 199 V C 0.859 176.638 176.094 -0.525 0.000 1.036 199 V CA -0.439 61.419 62.300 -0.736 0.000 0.889 199 V CB 1.362 32.285 31.823 -1.499 0.000 0.985 199 V HN 0.861 nan 8.190 nan 0.000 0.459 200 D N 3.927 124.168 120.400 -0.264 0.000 2.117 200 D HA -0.039 4.601 4.640 0.000 0.000 0.198 200 D C 0.954 177.197 176.300 -0.094 0.000 0.982 200 D CA 1.252 55.169 54.000 -0.138 0.000 0.828 200 D CB 0.291 41.055 40.800 -0.061 0.000 0.967 200 D HN 0.765 nan 8.370 nan 0.000 0.464 201 R N -1.614 118.835 120.500 -0.084 0.000 2.765 201 R HA 0.664 5.004 4.340 0.000 0.000 0.277 201 R C -1.962 174.384 176.300 0.077 0.000 1.028 201 R CA -0.971 55.139 56.100 0.018 0.000 0.860 201 R CB 1.009 31.331 30.300 0.036 0.000 1.270 201 R HN -0.108 nan 8.270 nan 0.000 0.484 202 A N 0.795 123.708 122.820 0.154 0.000 2.356 202 A HA 0.756 5.076 4.320 0.000 0.000 0.310 202 A C -0.680 177.005 177.584 0.168 0.000 1.075 202 A CA -0.393 51.806 52.037 0.270 0.000 0.746 202 A CB 1.841 21.047 19.000 0.342 0.000 1.221 202 A HN 0.884 nan 8.150 nan 0.000 0.443 203 T N -1.431 113.223 114.554 0.166 0.000 2.906 203 T HA 0.727 5.077 4.350 0.000 0.000 0.295 203 T C -1.062 173.667 174.700 0.049 0.000 1.061 203 T CA -0.715 61.430 62.100 0.076 0.000 1.000 203 T CB 1.574 70.478 68.868 0.061 0.000 1.103 203 T HN 0.859 nan 8.240 nan 0.000 0.486 204 V N 2.474 122.373 119.914 -0.025 0.000 2.419 204 V HA 0.692 4.812 4.120 0.000 0.000 0.287 204 V C 1.166 177.225 176.094 -0.059 0.000 1.017 204 V CA 0.376 62.631 62.300 -0.074 0.000 0.844 204 V CB 0.335 31.991 31.823 -0.278 0.000 1.011 204 V HN 1.619 nan 8.190 nan 0.000 0.429 205 G N 5.214 114.009 108.800 -0.009 0.000 2.561 205 G HA2 -0.336 3.624 3.960 0.000 0.000 0.289 205 G HA3 -0.336 3.624 3.960 0.000 0.000 0.289 205 G C 0.942 175.841 174.900 -0.003 0.000 1.169 205 G CA 0.954 46.053 45.100 -0.001 0.000 0.980 205 G HN 1.353 nan 8.290 nan 0.000 0.550 206 T N -1.847 112.701 114.554 -0.010 0.000 3.086 206 T HA 0.537 4.887 4.350 0.000 0.000 0.250 206 T C 0.956 175.647 174.700 -0.014 0.000 1.074 206 T CA 1.181 63.277 62.100 -0.007 0.000 0.988 206 T CB 0.247 69.112 68.868 -0.005 0.000 0.988 206 T HN 0.781 nan 8.240 nan 0.000 0.530 207 S N 2.319 118.001 115.700 -0.031 0.000 2.475 207 S HA 0.397 4.867 4.470 0.000 0.000 0.281 207 S C 0.078 174.660 174.600 -0.030 0.000 1.198 207 S CA -0.546 57.631 58.200 -0.039 0.000 1.063 207 S CB 1.034 64.193 63.200 -0.069 0.000 0.972 207 S HN 0.356 nan 8.310 nan 0.000 0.486 208 T N 3.176 117.720 114.554 -0.017 0.000 2.863 208 T HA 0.140 4.490 4.350 0.000 0.000 0.299 208 T C 1.599 176.290 174.700 -0.014 0.000 0.973 208 T CA -0.473 61.627 62.100 -0.001 0.000 0.994 208 T CB 0.106 68.978 68.868 0.008 0.000 0.961 208 T HN 0.565 nan 8.240 nan 0.000 0.552 209 V N 0.701 120.602 119.914 -0.021 0.000 3.041 209 V HA 0.551 4.671 4.120 0.000 0.000 0.260 209 V C 0.772 176.845 176.094 -0.035 0.000 1.105 209 V CA 0.524 62.794 62.300 -0.049 0.000 1.125 209 V CB -0.924 30.845 31.823 -0.090 0.000 0.730 209 V HN 0.841 nan 8.190 nan 0.000 0.479 210 A N 0.086 122.911 122.820 0.008 0.000 2.589 210 A HA 0.744 5.064 4.320 0.000 0.000 0.296 210 A C -0.158 177.477 177.584 0.084 0.000 1.062 210 A CA 0.091 52.142 52.037 0.022 0.000 0.686 210 A CB 1.296 20.277 19.000 -0.032 0.000 1.282 210 A HN 0.608 nan 8.150 nan 0.000 0.404 211 S N 0.583 116.336 115.700 0.089 0.000 2.666 211 S HA 0.715 5.185 4.470 0.000 0.000 0.279 211 S C 0.630 175.320 174.600 0.150 0.000 1.149 211 S CA 0.132 58.384 58.200 0.086 0.000 1.020 211 S CB 0.469 63.701 63.200 0.053 0.000 1.127 211 S HN 2.097 nan 8.310 nan 0.000 0.537 212 S N 0.565 116.303 115.700 0.064 0.000 2.552 212 S HA 0.385 4.855 4.470 0.000 0.000 0.289 212 S C -0.410 174.253 174.600 0.105 0.000 1.304 212 S CA -0.605 57.592 58.200 -0.006 0.000 1.063 212 S CB -1.115 62.056 63.200 -0.049 0.000 0.848 212 S HN 1.002 nan 8.310 nan 0.000 0.499 213 F N -1.329 118.571 119.950 -0.084 0.000 2.645 213 F HA 0.739 5.266 4.527 0.000 0.000 0.310 213 F C -1.018 174.751 175.800 -0.052 0.000 1.102 213 F CA -1.452 56.517 58.000 -0.053 0.000 0.952 213 F CB 0.728 39.691 39.000 -0.061 0.000 1.326 213 F HN 0.316 nan 8.300 nan 0.000 0.456 214 D N 0.382 120.875 120.400 0.156 0.000 2.294 214 D HA 0.685 5.325 4.640 0.000 0.000 0.250 214 D C -0.020 176.413 176.300 0.223 0.000 1.058 214 D CA 0.039 54.084 54.000 0.074 0.000 0.950 214 D CB 1.814 42.676 40.800 0.103 0.000 1.158 214 D HN 1.061 nan 8.370 nan 0.000 0.453 215 G N -0.608 108.256 108.800 0.107 0.000 2.623 215 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 215 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 215 G C -1.275 173.677 174.900 0.087 0.000 1.437 215 G CA -0.830 44.378 45.100 0.180 0.000 0.798 215 G HN 0.498 nan 8.290 nan 0.000 0.488 216 I N -1.457 119.165 120.570 0.086 0.000 2.509 216 I HA 0.655 4.825 4.170 0.000 0.000 0.293 216 I C -0.668 175.503 176.117 0.090 0.000 1.020 216 I CA -1.236 60.104 61.300 0.068 0.000 1.088 216 I CB 2.098 40.040 38.000 -0.096 0.000 1.267 216 I HN 0.275 nan 8.210 nan 0.000 0.430 217 L N 5.055 126.395 121.223 0.196 0.000 2.385 217 L HA 0.294 4.634 4.340 0.000 0.000 0.281 217 L C -0.566 176.441 176.870 0.228 0.000 1.106 217 L CA 0.291 55.253 54.840 0.203 0.000 0.856 217 L CB -0.058 42.147 42.059 0.244 0.000 1.186 217 L HN 0.629 nan 8.230 nan 0.000 0.453 218 D N 1.812 122.298 120.400 0.143 0.000 2.454 218 D HA 0.112 4.752 4.640 0.000 0.000 0.247 218 D C 1.170 177.544 176.300 0.122 0.000 1.129 218 D CA -0.409 53.661 54.000 0.117 0.000 0.877 218 D CB 1.488 42.302 40.800 0.023 0.000 1.082 218 D HN 0.557 nan 8.370 nan 0.000 0.537 219 T N -0.150 114.484 114.554 0.134 0.000 2.962 219 T HA 0.002 4.352 4.350 0.000 0.000 0.270 219 T C 1.700 176.498 174.700 0.164 0.000 1.088 219 T CA 0.743 62.926 62.100 0.139 0.000 1.127 219 T CB 0.001 68.970 68.868 0.169 0.000 0.883 219 T HN 0.311 nan 8.240 nan 0.000 0.493 220 G N 0.493 109.383 108.800 0.150 0.000 3.088 220 G HA2 0.274 4.234 3.960 0.000 0.000 0.212 220 G HA3 0.274 4.234 3.960 0.000 0.000 0.212 220 G C 0.193 175.158 174.900 0.108 0.000 1.173 220 G CA -0.121 45.065 45.100 0.143 0.000 0.779 220 G HN 0.506 nan 8.290 nan 0.000 0.540 221 T N -0.016 114.592 114.554 0.090 0.000 2.807 221 T HA 0.357 4.707 4.350 0.000 0.000 0.279 221 T C 1.296 176.021 174.700 0.041 0.000 0.993 221 T CA -0.399 61.730 62.100 0.049 0.000 0.970 221 T CB 1.971 70.849 68.868 0.017 0.000 0.950 221 T HN -0.028 nan 8.240 nan 0.000 0.441 222 T N 3.151 117.696 114.554 -0.015 0.000 2.701 222 T HA 0.070 4.420 4.350 0.000 0.000 0.263 222 T C 1.027 175.647 174.700 -0.133 0.000 1.040 222 T CA 1.081 63.128 62.100 -0.088 0.000 1.147 222 T CB -0.151 68.561 68.868 -0.260 0.000 0.865 222 T HN 0.341 nan 8.240 nan 0.000 0.426 223 L N 0.484 121.613 121.223 -0.156 0.000 2.472 223 L HA 0.536 4.876 4.340 0.000 0.000 0.256 223 L C -0.303 176.590 176.870 0.038 0.000 1.111 223 L CA -1.171 53.612 54.840 -0.095 0.000 0.800 223 L CB 0.411 42.391 42.059 -0.133 0.000 1.286 223 L HN 0.105 nan 8.230 nan 0.000 0.479 224 L N 1.988 123.280 121.223 0.114 0.000 2.272 224 L HA 0.438 4.778 4.340 0.000 0.000 0.284 224 L C -0.531 176.459 176.870 0.199 0.000 1.045 224 L CA 0.261 55.210 54.840 0.183 0.000 0.842 224 L CB 0.072 42.281 42.059 0.249 0.000 1.224 224 L HN 0.259 nan 8.230 nan 0.000 0.430 225 I N 6.260 126.918 120.570 0.146 0.000 2.315 225 I HA 0.298 4.468 4.170 0.000 0.000 0.291 225 I C -0.409 175.805 176.117 0.162 0.000 1.006 225 I CA -0.334 61.066 61.300 0.167 0.000 1.265 225 I CB 0.892 38.984 38.000 0.154 0.000 1.387 225 I HN 0.507 nan 8.210 nan 0.000 0.475 226 L N 7.760 129.098 121.223 0.193 0.000 2.330 226 L HA 0.579 4.919 4.340 0.000 0.000 0.271 226 L C -2.429 174.505 176.870 0.108 0.000 1.013 226 L CA -2.152 52.739 54.840 0.085 0.000 0.816 226 L CB 1.382 43.456 42.059 0.025 0.000 1.287 226 L HN 0.259 nan 8.230 nan 0.000 0.435 227 P HA 0.088 nan 4.420 nan 0.000 0.269 227 P C -0.029 177.292 177.300 0.036 0.000 1.209 227 P CA 0.075 63.194 63.100 0.032 0.000 0.776 227 P CB 0.464 32.157 31.700 -0.012 0.000 0.876 228 N N 1.694 120.412 118.700 0.030 0.000 2.103 228 N HA -0.309 4.431 4.740 0.000 0.000 0.200 228 N C 1.358 176.848 175.510 -0.034 0.000 1.016 228 N CA 1.638 54.673 53.050 -0.026 0.000 0.890 228 N CB -0.489 37.953 38.487 -0.074 0.000 1.075 228 N HN 0.503 nan 8.380 nan 0.000 0.506 229 N N 1.006 119.682 118.700 -0.039 0.000 2.069 229 N HA -0.115 4.625 4.740 0.000 0.000 0.191 229 N C 1.868 177.347 175.510 -0.053 0.000 1.031 229 N CA 1.005 54.030 53.050 -0.043 0.000 0.852 229 N CB -0.487 37.978 38.487 -0.037 0.000 1.018 229 N HN 0.347 nan 8.380 nan 0.000 0.423 230 I N 1.050 121.571 120.570 -0.082 0.000 2.226 230 I HA -0.241 3.929 4.170 0.000 0.000 0.245 230 I C 2.343 178.406 176.117 -0.091 0.000 1.100 230 I CA 1.069 62.285 61.300 -0.140 0.000 1.374 230 I CB -0.398 37.419 38.000 -0.305 0.000 1.057 230 I HN 0.070 nan 8.210 nan 0.000 0.413 231 A N 0.917 123.741 122.820 0.008 0.000 1.877 231 A HA -0.179 4.141 4.320 0.000 0.000 0.216 231 A C 2.571 180.208 177.584 0.089 0.000 1.186 231 A CA 1.972 54.100 52.037 0.153 0.000 0.620 231 A CB -0.871 18.382 19.000 0.422 0.000 0.822 231 A HN 0.438 nan 8.150 nan 0.000 0.443 232 A N -0.942 121.919 122.820 0.070 0.000 1.902 232 A HA -0.111 4.209 4.320 0.000 0.000 0.217 232 A C 2.483 180.034 177.584 -0.054 0.000 1.181 232 A CA 2.202 54.255 52.037 0.027 0.000 0.623 232 A CB -0.952 18.051 19.000 0.005 0.000 0.818 232 A HN 0.557 nan 8.150 nan 0.000 0.443 233 S N -0.732 114.925 115.700 -0.072 0.000 2.368 233 S HA -0.122 4.348 4.470 0.000 0.000 0.225 233 S C 1.915 176.421 174.600 -0.157 0.000 1.030 233 S CA 1.614 59.755 58.200 -0.099 0.000 0.999 233 S CB -0.454 62.693 63.200 -0.089 0.000 0.844 233 S HN 0.300 nan 8.310 nan 0.000 0.459 234 V N 2.142 121.934 119.914 -0.204 0.000 2.307 234 V HA -0.116 4.004 4.120 0.000 0.000 0.245 234 V C 2.856 178.756 176.094 -0.324 0.000 1.045 234 V CA 1.718 63.822 62.300 -0.327 0.000 1.024 234 V CB -1.384 30.139 31.823 -0.500 0.000 0.651 234 V HN 0.601 nan 8.190 nan 0.000 0.449 235 A N 0.025 122.689 122.820 -0.260 0.000 1.883 235 A HA -0.267 4.053 4.320 0.000 0.000 0.217 235 A C 2.368 179.902 177.584 -0.084 0.000 1.186 235 A CA 2.023 53.968 52.037 -0.154 0.000 0.624 235 A CB -0.563 18.158 19.000 -0.465 0.000 0.822 235 A HN 0.505 nan 8.150 nan 0.000 0.444 236 R N -0.722 119.715 120.500 -0.105 0.000 2.120 236 R HA -0.099 4.241 4.340 0.000 0.000 0.234 236 R C 2.373 178.600 176.300 -0.122 0.000 1.123 236 R CA 1.109 57.163 56.100 -0.076 0.000 0.975 236 R CB -0.440 29.819 30.300 -0.068 0.000 0.866 236 R HN 0.540 nan 8.270 nan 0.000 0.446 237 A N -0.046 122.630 122.820 -0.240 0.000 2.015 237 A HA -0.133 4.187 4.320 0.000 0.000 0.219 237 A C 1.173 178.472 177.584 -0.475 0.000 1.163 237 A CA 1.078 52.880 52.037 -0.392 0.000 0.646 237 A CB -0.220 18.428 19.000 -0.587 0.000 0.806 237 A HN 0.310 nan 8.150 nan 0.000 0.448 238 Y N -1.400 118.792 120.300 -0.180 0.000 2.449 238 Y HA 0.375 4.925 4.550 0.000 0.000 0.254 238 Y C 1.762 177.611 175.900 -0.084 0.000 1.140 238 Y CA -0.170 57.756 58.100 -0.289 0.000 1.272 238 Y CB 0.075 38.230 38.460 -0.509 0.000 1.114 238 Y HN 0.404 nan 8.280 nan 0.000 0.525 239 G N 0.541 109.397 108.800 0.093 0.000 2.147 239 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 239 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 239 G C 0.320 175.306 174.900 0.143 0.000 1.005 239 G CA 0.047 45.219 45.100 0.120 0.000 0.713 239 G HN 0.611 nan 8.290 nan 0.000 0.515 240 A N -0.164 122.737 122.820 0.135 0.000 2.351 240 A HA 0.820 5.140 4.320 0.000 0.000 0.257 240 A C 0.819 178.507 177.584 0.174 0.000 1.087 240 A CA 0.773 52.897 52.037 0.145 0.000 0.798 240 A CB 0.710 19.773 19.000 0.105 0.000 1.033 240 A HN 1.983 nan 8.150 nan 0.000 0.488 241 S N 1.144 116.988 115.700 0.241 0.000 2.482 241 S HA 0.424 4.894 4.470 0.000 0.000 0.303 241 S C -0.642 174.189 174.600 0.384 0.000 1.091 241 S CA -0.759 57.601 58.200 0.267 0.000 1.057 241 S CB 1.432 64.730 63.200 0.163 0.000 1.031 241 S HN 0.685 nan 8.310 nan 0.000 0.485 242 D N 1.326 121.946 120.400 0.368 0.000 2.450 242 D HA 0.078 4.718 4.640 0.000 0.000 0.247 242 D C 0.512 176.856 176.300 0.073 0.000 1.162 242 D CA 0.372 54.475 54.000 0.170 0.000 0.879 242 D CB 0.192 41.065 40.800 0.121 0.000 1.163 242 D HN 0.748 nan 8.370 nan 0.000 0.472 243 N N 1.773 120.470 118.700 -0.005 0.000 2.412 243 N HA 0.088 4.828 4.740 0.000 0.000 0.184 243 N C 1.277 176.788 175.510 0.001 0.000 1.101 243 N CA 0.257 53.308 53.050 0.001 0.000 0.881 243 N CB 0.407 38.877 38.487 -0.029 0.000 0.969 243 N HN 0.649 nan 8.380 nan 0.000 0.459 244 G N 1.988 110.806 108.800 0.030 0.000 2.179 244 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 244 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 244 G C 0.306 175.223 174.900 0.029 0.000 0.977 244 G CA 0.801 45.937 45.100 0.059 0.000 0.641 244 G HN 0.590 nan 8.290 nan 0.000 0.533 245 D N -0.992 119.368 120.400 -0.065 0.000 2.501 245 D HA 0.447 5.087 4.640 0.000 0.000 0.224 245 D C 1.558 177.661 176.300 -0.328 0.000 1.202 245 D CA 0.391 54.310 54.000 -0.135 0.000 0.829 245 D CB -0.291 40.449 40.800 -0.101 0.000 1.023 245 D HN 1.514 nan 8.370 nan 0.000 0.499 246 G N 0.091 108.480 108.800 -0.685 0.000 2.176 246 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 246 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 246 G C 0.388 174.678 174.900 -1.017 0.000 0.986 246 G CA 0.313 44.585 45.100 -1.380 0.000 0.643 246 G HN 0.860 nan 8.290 nan 0.000 0.522 247 T N -1.974 112.216 114.554 -0.607 0.000 2.930 247 T HA 0.772 5.122 4.350 0.000 0.000 0.290 247 T C -0.606 173.867 174.700 -0.378 0.000 1.052 247 T CA -0.915 60.959 62.100 -0.377 0.000 1.017 247 T CB 2.554 71.317 68.868 -0.174 0.000 1.137 247 T HN 0.410 nan 8.240 nan 0.000 0.511 248 Y N -0.492 119.747 120.300 -0.102 0.000 2.524 248 Y HA 0.568 5.118 4.550 0.000 0.000 0.344 248 Y C 0.681 176.540 175.900 -0.068 0.000 1.012 248 Y CA -0.958 57.104 58.100 -0.062 0.000 1.068 248 Y CB 2.554 40.929 38.460 -0.141 0.000 1.249 248 Y HN 0.680 nan 8.280 nan 0.000 0.468 249 T N 4.111 118.771 114.554 0.176 0.000 2.799 249 T HA 0.573 4.923 4.350 0.000 0.000 0.286 249 T C -0.903 173.873 174.700 0.128 0.000 0.973 249 T CA -0.372 61.798 62.100 0.117 0.000 1.035 249 T CB 0.482 69.413 68.868 0.106 0.000 0.932 249 T HN 0.484 nan 8.240 nan 0.000 0.469 250 I N 1.318 121.955 120.570 0.111 0.000 2.934 250 I HA 0.514 4.684 4.170 0.000 0.000 0.306 250 I C 0.106 176.336 176.117 0.189 0.000 1.110 250 I CA -0.837 60.558 61.300 0.159 0.000 1.019 250 I CB 2.191 40.265 38.000 0.124 0.000 1.227 250 I HN 0.576 nan 8.210 nan 0.000 0.434 251 S N 3.055 118.924 115.700 0.281 0.000 2.546 251 S HA -0.000 4.470 4.470 0.000 0.000 0.290 251 S C 1.007 175.684 174.600 0.129 0.000 1.290 251 S CA -0.337 57.974 58.200 0.185 0.000 1.069 251 S CB 0.419 63.717 63.200 0.164 0.000 0.846 251 S HN 0.750 nan 8.310 nan 0.000 0.495 252 c N 3.088 121.718 118.600 0.050 0.000 2.448 252 c HA 0.064 4.634 4.570 0.000 0.000 0.280 252 c C 1.072 175.147 174.090 -0.026 0.000 1.398 252 c CA 0.088 56.430 56.329 0.023 0.000 1.774 252 c CB -1.276 41.236 42.510 0.004 0.000 1.888 252 c HN 0.883 nan 8.230 nan 0.000 0.519 253 D N 0.729 121.074 120.400 -0.091 0.000 2.411 253 D HA 0.101 4.741 4.640 0.000 0.000 0.225 253 D C 1.175 177.260 176.300 -0.358 0.000 1.156 253 D CA 0.201 54.101 54.000 -0.167 0.000 0.874 253 D CB 0.823 41.528 40.800 -0.159 0.000 1.034 253 D HN 0.416 nan 8.370 nan 0.000 0.502 254 T N -0.597 113.817 114.554 -0.234 0.000 3.129 254 T HA -0.056 4.294 4.350 0.000 0.000 0.251 254 T C 1.765 176.352 174.700 -0.189 0.000 1.117 254 T CA 0.403 62.357 62.100 -0.243 0.000 1.034 254 T CB -0.193 68.713 68.868 0.064 0.000 0.968 254 T HN 0.235 nan 8.240 nan 0.000 0.526 255 S N 1.339 116.933 115.700 -0.177 0.000 2.442 255 S HA -0.065 4.405 4.470 0.000 0.000 0.236 255 S C 2.189 176.738 174.600 -0.085 0.000 1.007 255 S CA 0.850 58.994 58.200 -0.094 0.000 0.965 255 S CB -0.682 62.471 63.200 -0.078 0.000 0.773 255 S HN 0.767 nan 8.310 nan 0.000 0.504 256 R N 0.209 120.597 120.500 -0.187 0.000 2.312 256 R HA 0.508 4.848 4.340 0.000 0.000 0.205 256 R C 0.474 176.832 176.300 0.097 0.000 0.904 256 R CA -0.086 55.965 56.100 -0.082 0.000 1.052 256 R CB -0.972 29.257 30.300 -0.118 0.000 1.014 256 R HN 0.617 nan 8.270 nan 0.000 0.503 257 F N 1.372 121.384 119.950 0.105 0.000 2.399 257 F HA 0.317 4.844 4.527 -0.000 0.000 0.342 257 F C 0.817 176.719 175.800 0.170 0.000 1.106 257 F CA -0.726 57.383 58.000 0.182 0.000 1.196 257 F CB 1.346 40.435 39.000 0.148 0.000 1.163 257 F HN 0.011 nan 8.300 nan 0.000 0.547 258 K N 3.912 124.573 120.400 0.435 0.000 2.098 258 K HA 0.311 4.631 4.320 0.000 0.000 0.261 258 K C -2.342 174.430 176.600 0.286 0.000 0.987 258 K CA -1.702 54.741 56.287 0.260 0.000 0.916 258 K CB 0.902 33.497 32.500 0.159 0.000 1.039 258 K HN 0.264 nan 8.250 nan 0.000 0.455 259 P HA -0.008 nan 4.420 nan 0.000 0.272 259 P C -0.870 176.527 177.300 0.161 0.000 1.223 259 P CA -0.489 62.701 63.100 0.149 0.000 0.784 259 P CB 0.565 32.319 31.700 0.090 0.000 0.923 260 L N 3.908 125.212 121.223 0.136 0.000 2.283 260 L HA 0.214 4.554 4.340 0.000 0.000 0.287 260 L C -0.718 176.179 176.870 0.045 0.000 1.073 260 L CA -0.247 54.659 54.840 0.110 0.000 0.822 260 L CB 0.146 42.235 42.059 0.050 0.000 1.186 260 L HN 0.043 nan 8.230 nan 0.000 0.436 261 V N 6.264 126.255 119.914 0.129 0.000 2.394 261 V HA 0.416 4.536 4.120 0.000 0.000 0.282 261 V C -0.240 176.102 176.094 0.413 0.000 1.031 261 V CA -0.490 61.919 62.300 0.181 0.000 0.881 261 V CB 1.114 33.017 31.823 0.133 0.000 0.982 261 V HN 0.449 nan 8.190 nan 0.000 0.451 262 F N 2.368 122.449 119.950 0.218 0.000 2.436 262 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 262 F C 0.618 176.536 175.800 0.196 0.000 1.113 262 F CA -1.059 57.065 58.000 0.208 0.000 1.022 262 F CB 1.913 41.058 39.000 0.242 0.000 1.128 262 F HN 0.422 nan 8.300 nan 0.000 0.466 263 S N 5.177 121.038 115.700 0.268 0.000 2.422 263 S HA 0.720 5.190 4.470 0.000 0.000 0.308 263 S C -0.630 174.050 174.600 0.134 0.000 1.097 263 S CA -0.403 57.897 58.200 0.166 0.000 1.099 263 S CB -0.278 62.971 63.200 0.080 0.000 0.976 263 S HN 0.438 nan 8.310 nan 0.000 0.471 264 I N 4.740 125.459 120.570 0.247 0.000 2.439 264 I HA 0.346 4.516 4.170 0.000 0.000 0.285 264 I C 0.241 176.462 176.117 0.173 0.000 1.021 264 I CA -0.753 60.650 61.300 0.173 0.000 1.091 264 I CB 1.560 39.671 38.000 0.185 0.000 1.242 264 I HN 0.727 nan 8.210 nan 0.000 0.439 265 N N 4.820 123.557 118.700 0.061 0.000 2.727 265 N HA -0.214 4.526 4.740 0.000 0.000 0.249 265 N C 0.819 176.364 175.510 0.058 0.000 1.048 265 N CA 1.413 54.491 53.050 0.046 0.000 0.714 265 N CB -0.581 37.932 38.487 0.043 0.000 0.959 265 N HN 1.154 nan 8.380 nan 0.000 0.544 266 G N -3.170 105.658 108.800 0.048 0.000 2.176 266 G HA2 0.043 4.003 3.960 0.000 0.000 0.253 266 G HA3 0.043 4.003 3.960 0.000 0.000 0.253 266 G C 0.169 175.071 174.900 0.003 0.000 0.979 266 G CA 0.602 45.716 45.100 0.024 0.000 0.641 266 G HN 1.291 nan 8.290 nan 0.000 0.530 267 A N -0.560 122.268 122.820 0.015 0.000 2.423 267 A HA 0.900 5.220 4.320 0.000 0.000 0.304 267 A C 0.073 177.479 177.584 -0.298 0.000 1.104 267 A CA 0.357 52.296 52.037 -0.164 0.000 0.757 267 A CB 1.555 20.418 19.000 -0.228 0.000 1.313 267 A HN 0.942 nan 8.150 nan 0.000 0.423 268 S N 0.148 115.567 115.700 -0.468 0.000 2.480 268 S HA 0.743 5.213 4.470 0.000 0.000 0.286 268 S C -1.213 172.992 174.600 -0.658 0.000 1.180 268 S CA 0.025 58.020 58.200 -0.343 0.000 1.075 268 S CB 0.035 63.142 63.200 -0.155 0.000 0.996 268 S HN 0.403 nan 8.310 nan 0.000 0.487 269 F N 1.795 121.834 119.950 0.149 0.000 2.556 269 F HA 0.481 5.008 4.527 0.000 0.000 0.314 269 F C 0.183 176.059 175.800 0.125 0.000 1.106 269 F CA -0.913 57.169 58.000 0.137 0.000 0.911 269 F CB 1.794 40.958 39.000 0.274 0.000 1.190 269 F HN 0.493 nan 8.300 nan 0.000 0.448 270 Q N 0.375 120.264 119.800 0.149 0.000 2.528 270 Q HA 0.857 5.197 4.340 0.000 0.000 0.289 270 Q C -1.932 174.035 176.000 -0.055 0.000 1.091 270 Q CA -1.264 54.565 55.803 0.042 0.000 0.797 270 Q CB 2.741 31.499 28.738 0.033 0.000 1.466 270 Q HN 0.396 nan 8.270 nan 0.000 0.436 271 V N 2.486 122.367 119.914 -0.055 0.000 2.313 271 V HA 0.260 4.380 4.120 0.000 0.000 0.278 271 V C -0.101 175.992 176.094 -0.002 0.000 1.017 271 V CA -0.457 61.817 62.300 -0.043 0.000 0.823 271 V CB 0.965 32.766 31.823 -0.037 0.000 1.010 271 V HN 0.890 nan 8.190 nan 0.000 0.443 272 S N 5.612 121.315 115.700 0.005 0.000 2.569 272 S HA 0.172 4.642 4.470 0.000 0.000 0.274 272 S C -1.588 173.043 174.600 0.052 0.000 1.353 272 S CA -0.595 57.625 58.200 0.033 0.000 1.023 272 S CB 0.638 63.855 63.200 0.029 0.000 0.876 272 S HN 0.499 nan 8.310 nan 0.000 0.540 273 P HA -0.200 nan 4.420 nan 0.000 0.216 273 P C 1.296 178.658 177.300 0.104 0.000 1.153 273 P CA 1.716 64.886 63.100 0.116 0.000 0.858 273 P CB -0.150 31.633 31.700 0.139 0.000 0.789 274 D N -1.225 119.220 120.400 0.075 0.000 2.178 274 D HA -0.103 4.537 4.640 0.000 0.000 0.201 274 D C 1.307 177.652 176.300 0.074 0.000 0.980 274 D CA 1.173 55.212 54.000 0.065 0.000 0.842 274 D CB -0.820 40.009 40.800 0.048 0.000 0.948 274 D HN 0.130 nan 8.370 nan 0.000 0.472 275 S N 0.157 115.899 115.700 0.071 0.000 2.522 275 S HA 0.108 4.578 4.470 0.000 0.000 0.227 275 S C 2.048 176.708 174.600 0.100 0.000 0.986 275 S CA -0.139 58.112 58.200 0.086 0.000 0.929 275 S CB -0.099 63.141 63.200 0.066 0.000 0.769 275 S HN 0.282 nan 8.310 nan 0.000 0.529 276 L N 1.025 122.293 121.223 0.075 0.000 2.362 276 L HA 0.058 4.398 4.340 0.000 0.000 0.219 276 L C 0.100 177.022 176.870 0.087 0.000 1.134 276 L CA 0.496 55.368 54.840 0.053 0.000 0.807 276 L CB -0.142 41.852 42.059 -0.108 0.000 0.927 276 L HN 0.114 nan 8.230 nan 0.000 0.447 277 V N -0.220 119.761 119.914 0.111 0.000 2.357 277 V HA 0.065 4.185 4.120 0.000 0.000 0.284 277 V C 0.552 176.736 176.094 0.150 0.000 1.018 277 V CA -0.425 61.941 62.300 0.110 0.000 0.841 277 V CB 1.507 33.381 31.823 0.086 0.000 0.991 277 V HN 0.080 nan 8.190 nan 0.000 0.437 278 F N 4.060 124.015 119.950 0.008 0.000 2.147 278 F HA 0.318 4.845 4.527 -0.000 0.000 0.291 278 F C 0.873 176.677 175.800 0.006 0.000 1.093 278 F CA 0.990 58.995 58.000 0.010 0.000 1.263 278 F CB 0.333 39.333 39.000 -0.000 0.000 1.036 278 F HN 0.534 nan 8.300 nan 0.000 0.481 279 E N 0.056 119.980 120.200 -0.461 0.000 2.390 279 E HA 0.221 4.571 4.350 0.000 0.000 0.277 279 E C -1.651 174.835 176.600 -0.190 0.000 0.939 279 E CA -0.705 55.363 56.400 -0.552 0.000 0.769 279 E CB 1.790 30.910 29.700 -0.967 0.000 1.251 279 E HN 0.223 nan 8.360 nan 0.000 0.450 280 E N 3.970 124.099 120.200 -0.118 0.000 2.185 280 E HA 0.331 4.681 4.350 0.000 0.000 0.261 280 E C -1.902 174.745 176.600 0.078 0.000 0.879 280 E CA -0.647 55.744 56.400 -0.015 0.000 0.756 280 E CB 0.919 30.603 29.700 -0.027 0.000 1.152 280 E HN 0.336 nan 8.360 nan 0.000 0.416 281 F N 4.533 124.437 119.950 -0.076 0.000 2.496 281 F HA 0.252 4.779 4.527 -0.000 0.000 0.341 281 F C -0.392 175.385 175.800 -0.039 0.000 1.134 281 F CA -0.521 57.442 58.000 -0.061 0.000 0.968 281 F CB 1.090 40.055 39.000 -0.058 0.000 1.205 281 F HN 0.669 nan 8.300 nan 0.000 0.436 282 Q N 4.571 124.043 119.800 -0.546 0.000 2.452 282 Q HA -0.208 4.132 4.340 0.000 0.000 0.318 282 Q C 1.112 176.979 176.000 -0.222 0.000 1.386 282 Q CA 1.015 56.533 55.803 -0.475 0.000 0.872 282 Q CB -1.506 26.806 28.738 -0.709 0.000 1.151 282 Q HN 1.405 nan 8.270 nan 0.000 0.417 283 G N -0.988 107.733 108.800 -0.132 0.000 2.184 283 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 283 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 283 G C -0.014 174.866 174.900 -0.033 0.000 0.975 283 G CA 0.557 45.615 45.100 -0.071 0.000 0.642 283 G HN 0.339 nan 8.290 nan 0.000 0.536 284 Q N -0.198 119.590 119.800 -0.021 0.000 2.307 284 Q HA 0.552 4.892 4.340 0.000 0.000 0.262 284 Q C -0.340 175.687 176.000 0.046 0.000 0.961 284 Q CA -0.267 55.550 55.803 0.025 0.000 0.882 284 Q CB 1.764 30.529 28.738 0.045 0.000 1.264 284 Q HN 0.321 nan 8.270 nan 0.000 0.446 285 c N 3.618 122.246 118.600 0.047 0.000 2.329 285 c HA 0.540 5.110 4.570 0.000 0.000 0.329 285 c C 0.215 174.341 174.090 0.060 0.000 1.275 285 c CA -0.772 55.585 56.329 0.046 0.000 1.726 285 c CB 0.225 42.764 42.510 0.048 0.000 2.291 285 c HN 0.600 nan 8.230 nan 0.000 0.514 286 I N 3.508 124.113 120.570 0.058 0.000 2.331 286 I HA 0.341 4.511 4.170 0.000 0.000 0.292 286 I C 0.969 177.135 176.117 0.081 0.000 0.998 286 I CA -0.123 61.225 61.300 0.080 0.000 1.267 286 I CB 0.575 38.655 38.000 0.133 0.000 1.386 286 I HN 0.808 nan 8.210 nan 0.000 0.476 287 A N 4.521 127.324 122.820 -0.029 0.000 2.448 287 A HA 0.406 4.726 4.320 0.000 0.000 0.239 287 A C 1.352 178.882 177.584 -0.091 0.000 1.080 287 A CA 0.325 52.255 52.037 -0.179 0.000 0.779 287 A CB -0.018 18.567 19.000 -0.692 0.000 1.026 287 A HN 0.954 nan 8.150 nan 0.000 0.499 288 G N -0.384 108.408 108.800 -0.012 0.000 2.920 288 G HA2 0.335 4.295 3.960 0.000 0.000 0.208 288 G HA3 0.335 4.295 3.960 0.000 0.000 0.208 288 G C 0.155 175.130 174.900 0.125 0.000 1.159 288 G CA 0.604 45.765 45.100 0.102 0.000 0.784 288 G HN 0.782 nan 8.290 nan 0.000 0.535 289 F N -1.296 118.714 119.950 0.099 0.000 2.546 289 F HA 0.864 5.391 4.527 0.000 0.000 0.320 289 F C 0.226 176.161 175.800 0.226 0.000 1.076 289 F CA -1.495 56.585 58.000 0.133 0.000 0.928 289 F CB 1.552 40.629 39.000 0.127 0.000 1.189 289 F HN 0.057 nan 8.300 nan 0.000 0.465 290 G N 0.831 109.832 108.800 0.334 0.000 2.921 290 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 290 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 290 G C -2.335 172.760 174.900 0.325 0.000 1.370 290 G CA -0.922 44.304 45.100 0.211 0.000 0.847 290 G HN 0.995 nan 8.290 nan 0.000 0.532 291 Y N -1.969 118.406 120.300 0.125 0.000 2.545 291 Y HA 0.850 5.400 4.550 -0.000 0.000 0.348 291 Y C 0.062 175.977 175.900 0.025 0.000 1.002 291 Y CA -1.260 56.904 58.100 0.106 0.000 1.039 291 Y CB 1.752 40.268 38.460 0.093 0.000 1.271 291 Y HN 0.907 nan 8.280 nan 0.000 0.467 292 G N 0.515 109.439 108.800 0.207 0.000 2.694 292 G HA2 0.248 4.208 3.960 0.000 0.000 0.290 292 G HA3 0.248 4.208 3.960 0.000 0.000 0.290 292 G C -1.546 173.230 174.900 -0.206 0.000 1.386 292 G CA -1.438 43.591 45.100 -0.119 0.000 0.872 292 G HN 0.849 nan 8.290 nan 0.000 0.475 293 N N 0.596 118.945 118.700 -0.585 0.000 3.052 293 N HA 0.134 4.874 4.740 0.000 0.000 0.302 293 N C -0.676 174.557 175.510 -0.461 0.000 1.332 293 N CA -0.356 52.451 53.050 -0.406 0.000 1.129 293 N CB 0.185 38.459 38.487 -0.355 0.000 1.436 293 N HN 0.317 nan 8.380 nan 0.000 0.536 294 W N -1.097 120.122 121.300 -0.135 0.000 2.719 294 W HA 0.270 4.930 4.660 -0.000 0.000 0.352 294 W C 0.851 177.257 176.519 -0.187 0.000 1.085 294 W CA -0.621 56.567 57.345 -0.263 0.000 1.187 294 W CB 0.484 29.523 29.460 -0.702 0.000 1.417 294 W HN 0.120 nan 8.180 nan 0.000 0.557 295 D N 0.748 121.258 120.400 0.183 0.000 2.348 295 D HA 0.138 4.778 4.640 0.000 0.000 0.211 295 D C -0.026 176.432 176.300 0.263 0.000 0.998 295 D CA 0.647 54.776 54.000 0.215 0.000 0.873 295 D CB -0.018 nan 40.800 nan 0.000 0.925 295 D HN 0.179 nan 8.370 nan 0.000 0.524 296 F N -2.559 117.511 119.950 0.200 0.000 2.598 296 F HA 0.809 5.336 4.527 -0.000 0.000 0.327 296 F C 0.007 175.879 175.800 0.120 0.000 1.057 296 F CA -2.421 55.667 58.000 0.146 0.000 0.957 296 F CB 1.456 40.507 39.000 0.085 0.000 1.278 296 F HN 0.024 nan 8.300 nan 0.000 0.484 297 A N 1.627 124.598 122.820 0.252 0.000 2.295 297 A HA 0.741 5.061 4.320 0.000 0.000 0.318 297 A C -0.685 176.961 177.584 0.102 0.000 1.134 297 A CA -0.800 51.311 52.037 0.125 0.000 0.827 297 A CB 0.380 19.521 19.000 0.236 0.000 1.136 297 A HN 0.764 nan 8.150 nan 0.000 0.493 298 I N 2.543 123.102 120.570 -0.017 0.000 2.337 298 I HA 0.208 4.378 4.170 0.000 0.000 0.285 298 I C -0.633 175.505 176.117 0.035 0.000 1.041 298 I CA 0.019 61.279 61.300 -0.066 0.000 1.199 298 I CB 0.845 38.717 38.000 -0.213 0.000 1.370 298 I HN 0.467 nan 8.210 nan 0.000 0.470 299 I N 6.424 127.029 120.570 0.057 0.000 2.243 299 I HA 0.190 4.360 4.170 0.000 0.000 0.297 299 I C 1.205 177.391 176.117 0.114 0.000 1.161 299 I CA 0.011 61.359 61.300 0.081 0.000 1.298 299 I CB 0.053 38.036 38.000 -0.027 0.000 1.475 299 I HN 0.622 nan 8.210 nan 0.000 0.561 300 G N 3.225 112.097 108.800 0.121 0.000 2.531 300 G HA2 0.069 4.029 3.960 0.000 0.000 0.253 300 G HA3 0.069 4.029 3.960 0.000 0.000 0.253 300 G C 0.601 175.591 174.900 0.150 0.000 1.439 300 G CA -0.193 44.976 45.100 0.116 0.000 1.056 300 G HN 0.461 nan 8.290 nan 0.000 0.555 301 D N -0.452 120.021 120.400 0.121 0.000 2.158 301 D HA -0.118 4.522 4.640 0.000 0.000 0.197 301 D C 2.594 178.965 176.300 0.118 0.000 0.995 301 D CA 1.679 55.754 54.000 0.125 0.000 0.846 301 D CB -0.566 40.361 40.800 0.212 0.000 0.941 301 D HN 0.284 nan 8.370 nan 0.000 0.456 302 T N 0.194 114.820 114.554 0.120 0.000 2.699 302 T HA -0.203 4.147 4.350 0.000 0.000 0.268 302 T C 1.635 176.413 174.700 0.129 0.000 1.036 302 T CA 1.036 63.211 62.100 0.124 0.000 1.147 302 T CB -0.343 68.604 68.868 0.132 0.000 0.862 302 T HN 0.200 nan 8.240 nan 0.000 0.446 303 F N 0.874 120.831 119.950 0.012 0.000 2.220 303 F HA 0.234 4.761 4.527 -0.000 0.000 0.290 303 F C 1.849 177.631 175.800 -0.029 0.000 1.080 303 F CA 0.623 58.611 58.000 -0.021 0.000 1.318 303 F CB -0.270 38.731 39.000 0.002 0.000 1.063 303 F HN -0.004 nan 8.300 nan 0.000 0.498 304 L N 1.232 122.496 121.223 0.069 0.000 2.131 304 L HA -0.223 4.117 4.340 0.000 0.000 0.210 304 L C 2.293 179.036 176.870 -0.211 0.000 1.092 304 L CA 1.689 56.474 54.840 -0.091 0.000 0.759 304 L CB -0.871 41.184 42.059 -0.007 0.000 0.903 304 L HN 0.224 nan 8.230 nan 0.000 0.435 305 K N -1.047 119.259 120.400 -0.156 0.000 2.525 305 K HA -0.044 4.276 4.320 0.000 0.000 0.192 305 K C 0.972 177.499 176.600 -0.121 0.000 1.029 305 K CA 0.782 56.974 56.287 -0.159 0.000 1.029 305 K CB -0.071 32.404 32.500 -0.041 0.000 0.814 305 K HN 0.325 nan 8.250 nan 0.000 0.503 306 N N 0.514 119.101 118.700 -0.189 0.000 2.197 306 N HA 0.082 4.822 4.740 0.000 0.000 0.201 306 N C -0.707 174.679 175.510 -0.208 0.000 1.148 306 N CA 0.035 52.982 53.050 -0.172 0.000 0.883 306 N CB 0.561 38.920 38.487 -0.213 0.000 1.012 306 N HN 0.220 nan 8.380 nan 0.000 0.507 307 N N 0.358 118.877 118.700 -0.303 0.000 2.454 307 N HA 0.056 4.796 4.740 0.000 0.000 0.291 307 N C -1.589 173.835 175.510 -0.144 0.000 1.079 307 N CA -0.389 52.514 53.050 -0.244 0.000 0.893 307 N CB 1.913 40.072 38.487 -0.548 0.000 1.512 307 N HN 0.057 nan 8.380 nan 0.000 0.497 308 Y N 2.058 122.284 120.300 -0.123 0.000 2.425 308 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 308 Y C -0.365 175.357 175.900 -0.296 0.000 1.157 308 Y CA 0.300 58.328 58.100 -0.121 0.000 1.372 308 Y CB 0.625 39.087 38.460 0.004 0.000 1.253 308 Y HN 0.194 nan 8.280 nan 0.000 0.536 309 V N 6.771 126.312 119.914 -0.622 0.000 2.588 309 V HA 0.349 4.469 4.120 0.000 0.000 0.304 309 V C -0.990 174.666 176.094 -0.729 0.000 1.042 309 V CA -1.096 60.811 62.300 -0.656 0.000 0.877 309 V CB 1.729 33.078 31.823 -0.790 0.000 0.996 309 V HN 0.526 nan 8.190 nan 0.000 0.425 310 V N 5.046 124.571 119.914 -0.648 0.000 2.328 310 V HA 0.458 4.578 4.120 0.000 0.000 0.278 310 V C -0.565 175.123 176.094 -0.677 0.000 1.021 310 V CA -0.344 61.646 62.300 -0.516 0.000 0.838 310 V CB 0.929 32.483 31.823 -0.449 0.000 0.999 310 V HN 0.644 nan 8.190 nan 0.000 0.447 311 F N 3.732 123.143 119.950 -0.899 0.000 2.411 311 F HA 0.422 4.949 4.527 0.000 0.000 0.350 311 F C 0.722 176.193 175.800 -0.548 0.000 1.114 311 F CA -0.303 57.036 58.000 -1.102 0.000 1.135 311 F CB 0.918 38.559 39.000 -2.264 0.000 1.120 311 F HN 0.411 nan 8.300 nan 0.000 0.495 312 N N 3.613 122.365 118.700 0.087 0.000 2.564 312 N HA 0.064 4.804 4.740 0.000 0.000 0.248 312 N C 0.458 176.264 175.510 0.493 0.000 0.986 312 N CA -0.132 53.062 53.050 0.241 0.000 0.921 312 N CB 1.203 39.776 38.487 0.143 0.000 1.136 312 N HN 0.834 nan 8.380 nan 0.000 0.509 313 Q N 2.409 122.511 119.800 0.503 0.000 2.297 313 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 313 Q C 1.322 177.492 176.000 0.284 0.000 0.962 313 Q CA 1.437 57.474 55.803 0.390 0.000 0.879 313 Q CB 0.081 28.988 28.738 0.281 0.000 0.947 313 Q HN 0.773 nan 8.270 nan 0.000 0.462 314 G N -0.002 108.934 108.800 0.228 0.000 2.402 314 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 314 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 314 G C 1.344 176.320 174.900 0.127 0.000 1.162 314 G CA 0.857 46.052 45.100 0.159 0.000 0.777 314 G HN 0.256 nan 8.290 nan 0.000 0.539 315 V N 1.870 121.862 119.914 0.130 0.000 2.244 315 V HA 0.020 4.140 4.120 0.000 0.000 0.244 315 V C -0.444 175.684 176.094 0.057 0.000 1.042 315 V CA 1.475 63.826 62.300 0.086 0.000 1.006 315 V CB -1.355 30.517 31.823 0.081 0.000 0.641 315 V HN 0.399 nan 8.190 nan 0.000 0.446 316 P HA 0.489 nan 4.420 nan 0.000 0.285 316 P C -1.035 176.361 177.300 0.160 0.000 1.269 316 P CA -0.195 63.006 63.100 0.167 0.000 0.844 316 P CB 1.983 33.787 31.700 0.174 0.000 1.094 317 E N -0.669 119.677 120.200 0.243 0.000 2.432 317 E HA 0.549 4.899 4.350 0.000 0.000 0.279 317 E C -1.418 175.252 176.600 0.116 0.000 1.099 317 E CA -1.097 55.392 56.400 0.148 0.000 0.859 317 E CB 1.341 31.075 29.700 0.057 0.000 1.402 317 E HN 0.237 nan 8.360 nan 0.000 0.451 318 V N -2.211 117.672 119.914 -0.052 0.000 3.078 318 V HA 0.640 4.760 4.120 0.000 0.000 0.311 318 V C -1.143 174.785 176.094 -0.277 0.000 1.138 318 V CA -0.868 61.264 62.300 -0.279 0.000 1.007 318 V CB 1.710 33.249 31.823 -0.473 0.000 1.045 318 V HN 0.761 nan 8.190 nan 0.000 0.432 319 Q N 2.267 121.842 119.800 -0.375 0.000 2.330 319 Q HA 0.765 5.105 4.340 0.000 0.000 0.269 319 Q C -1.329 174.424 176.000 -0.411 0.000 1.022 319 Q CA -0.475 55.127 55.803 -0.336 0.000 0.796 319 Q CB 2.718 31.241 28.738 -0.358 0.000 1.271 319 Q HN 0.794 nan 8.270 nan 0.000 0.450 320 I N 1.083 121.450 120.570 -0.339 0.000 2.689 320 I HA 0.903 5.073 4.170 0.000 0.000 0.299 320 I C -0.715 175.338 176.117 -0.107 0.000 1.059 320 I CA -1.000 60.086 61.300 -0.357 0.000 1.055 320 I CB 2.156 39.769 38.000 -0.644 0.000 1.243 320 I HN 0.628 nan 8.210 nan 0.000 0.425 321 A N 5.045 127.837 122.820 -0.046 0.000 2.589 321 A HA 0.770 5.090 4.320 0.000 0.000 0.296 321 A C -3.010 174.682 177.584 0.179 0.000 1.062 321 A CA -1.429 50.685 52.037 0.127 0.000 0.686 321 A CB 1.579 20.478 19.000 -0.169 0.000 1.282 321 A HN 0.368 nan 8.150 nan 0.000 0.404 322 P HA 0.268 nan 4.420 nan 0.000 0.265 322 P C 0.334 177.731 177.300 0.162 0.000 1.193 322 P CA 0.003 63.190 63.100 0.145 0.000 0.765 322 P CB 0.488 32.240 31.700 0.087 0.000 0.823 323 V N 0.601 120.598 119.914 0.138 0.000 2.963 323 V HA 0.479 4.599 4.120 0.000 0.000 0.306 323 V C 0.302 176.471 176.094 0.123 0.000 1.077 323 V CA -0.874 61.541 62.300 0.192 0.000 1.124 323 V CB -0.050 31.906 31.823 0.221 0.000 0.987 323 V HN 0.607 nan 8.190 nan 0.000 0.487 324 A N 4.439 127.309 122.820 0.083 0.000 2.309 324 A HA 0.679 4.999 4.320 0.000 0.000 0.290 324 A C 0.217 177.816 177.584 0.026 0.000 1.206 324 A CA 0.062 52.106 52.037 0.013 0.000 0.850 324 A CB -0.259 18.697 19.000 -0.074 0.000 1.118 324 A HN 1.312 nan 8.150 nan 0.000 0.523 325 E N 0.000 120.216 120.200 0.027 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.421 56.400 0.035 0.000 0.976 325 E CB 0.000 29.740 29.700 0.066 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440