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 1f0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPKS GTQGNYDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAXXX XXXXXXXXXX DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE XXIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.940 174.900 0.066 0.000 0.946 1 G CA 0.000 45.136 45.100 0.059 0.000 0.502 2 A N -0.183 122.695 122.820 0.095 0.000 1.940 2 A HA -0.021 4.299 4.320 0.000 0.000 0.219 2 A C 1.860 179.475 177.584 0.052 0.000 1.176 2 A CA 2.614 54.704 52.037 0.088 0.000 0.631 2 A CB -0.604 18.512 19.000 0.192 0.000 0.814 2 A HN 0.792 nan 8.150 nan 0.000 0.446 3 D N 0.051 120.483 120.400 0.053 0.000 2.371 3 D HA -0.098 4.542 4.640 0.000 0.000 0.221 3 D C 0.720 177.042 176.300 0.037 0.000 0.986 3 D CA 0.871 54.897 54.000 0.042 0.000 0.899 3 D CB -0.552 40.271 40.800 0.038 0.000 0.902 3 D HN 0.442 nan 8.370 nan 0.000 0.530 4 D N 0.268 120.690 120.400 0.037 0.000 2.194 4 D HA -0.063 4.577 4.640 0.000 0.000 0.204 4 D C 1.935 178.256 176.300 0.036 0.000 0.964 4 D CA 1.135 55.157 54.000 0.036 0.000 0.846 4 D CB 0.721 41.543 40.800 0.037 0.000 0.962 4 D HN 0.367 nan 8.370 nan 0.000 0.490 5 V N -2.499 117.433 119.914 0.031 0.000 3.451 5 V HA 0.245 4.366 4.120 0.000 0.000 0.288 5 V C 0.463 176.570 176.094 0.022 0.000 1.502 5 V CA -0.359 61.959 62.300 0.031 0.000 1.026 5 V CB 0.646 32.488 31.823 0.032 0.000 0.840 5 V HN -0.252 nan 8.190 nan 0.000 0.437 6 V N 2.148 122.071 119.914 0.014 0.000 2.427 6 V HA 0.507 4.627 4.120 0.000 0.000 0.286 6 V C -0.624 175.487 176.094 0.030 0.000 1.034 6 V CA -0.147 62.160 62.300 0.012 0.000 0.893 6 V CB 1.605 33.426 31.823 -0.004 0.000 0.982 6 V HN 0.387 nan 8.190 nan 0.000 0.452 7 D N 2.923 123.346 120.400 0.037 0.000 2.411 7 D HA 0.149 4.789 4.640 0.000 0.000 0.225 7 D C 1.331 177.667 176.300 0.059 0.000 1.156 7 D CA 0.118 54.148 54.000 0.049 0.000 0.874 7 D CB 1.467 42.300 40.800 0.056 0.000 1.034 7 D HN 0.601 nan 8.370 nan 0.000 0.502 8 S N 1.713 117.447 115.700 0.056 0.000 2.442 8 S HA -0.195 4.276 4.470 0.000 0.000 0.236 8 S C 1.812 176.463 174.600 0.085 0.000 1.007 8 S CA 1.076 59.315 58.200 0.063 0.000 0.965 8 S CB -0.314 62.918 63.200 0.053 0.000 0.773 8 S HN 0.394 nan 8.310 nan 0.000 0.504 9 S N 1.471 117.220 115.700 0.081 0.000 2.489 9 S HA 0.137 4.608 4.470 0.000 0.000 0.228 9 S C 1.356 176.031 174.600 0.125 0.000 0.995 9 S CA 0.167 58.419 58.200 0.086 0.000 0.934 9 S CB -0.327 62.912 63.200 0.064 0.000 0.771 9 S HN 0.627 nan 8.310 nan 0.000 0.522 10 K N 0.839 121.330 120.400 0.153 0.000 2.413 10 K HA 0.333 4.653 4.320 0.000 0.000 0.204 10 K C -0.537 176.250 176.600 0.311 0.000 1.041 10 K CA -0.102 56.323 56.287 0.229 0.000 1.082 10 K CB 0.962 33.561 32.500 0.165 0.000 0.871 10 K HN 0.168 nan 8.250 nan 0.000 0.535 11 S N 1.376 117.218 115.700 0.237 0.000 2.472 11 S HA 0.680 5.151 4.470 0.000 0.000 0.303 11 S C -0.734 173.980 174.600 0.190 0.000 1.099 11 S CA -0.774 57.476 58.200 0.083 0.000 1.077 11 S CB 0.589 63.799 63.200 0.016 0.000 1.031 11 S HN 0.284 nan 8.310 nan 0.000 0.487 12 F N -0.778 119.154 119.950 -0.030 0.000 2.770 12 F HA 0.680 5.207 4.527 0.000 0.000 0.313 12 F C -1.737 174.019 175.800 -0.073 0.000 1.154 12 F CA -1.359 56.621 58.000 -0.034 0.000 0.923 12 F CB 0.566 39.559 39.000 -0.013 0.000 1.301 12 F HN 0.230 nan 8.300 nan 0.000 0.449 13 V N 3.175 123.165 119.914 0.126 0.000 2.394 13 V HA 0.600 4.721 4.120 0.000 0.000 0.282 13 V C -0.265 175.937 176.094 0.180 0.000 1.031 13 V CA -0.433 61.889 62.300 0.038 0.000 0.881 13 V CB 1.444 33.271 31.823 0.006 0.000 0.982 13 V HN 0.902 nan 8.190 nan 0.000 0.451 14 M N 3.408 123.100 119.600 0.154 0.000 2.457 14 M HA 0.534 5.014 4.480 0.000 0.000 0.300 14 M C -0.536 175.858 176.300 0.156 0.000 1.141 14 M CA -0.532 54.900 55.300 0.220 0.000 0.901 14 M CB 2.405 35.246 32.600 0.400 0.000 1.687 14 M HN 0.768 nan 8.290 nan 0.000 0.449 15 E N 2.384 122.662 120.200 0.129 0.000 2.313 15 E HA 0.193 4.543 4.350 0.000 0.000 0.276 15 E C -0.623 176.054 176.600 0.129 0.000 1.031 15 E CA 0.219 56.682 56.400 0.105 0.000 0.857 15 E CB 0.420 30.162 29.700 0.069 0.000 1.040 15 E HN 0.864 nan 8.360 nan 0.000 0.408 16 N N 2.425 121.200 118.700 0.125 0.000 2.725 16 N HA -0.274 4.467 4.740 0.000 0.000 0.251 16 N C -0.987 174.595 175.510 0.121 0.000 1.031 16 N CA 0.191 53.303 53.050 0.102 0.000 0.720 16 N CB -1.133 37.383 38.487 0.048 0.000 0.930 16 N HN 0.362 nan 8.380 nan 0.000 0.543 17 F N 2.139 122.124 119.950 0.058 0.000 2.571 17 F HA 0.176 4.703 4.527 0.000 0.000 0.384 17 F C 0.858 176.648 175.800 -0.017 0.000 1.058 17 F CA -0.337 57.687 58.000 0.040 0.000 1.200 17 F CB 0.307 39.337 39.000 0.051 0.000 1.077 17 F HN 0.153 nan 8.300 nan 0.000 0.558 18 S N 4.307 119.522 115.700 -0.807 0.000 2.607 18 S HA 0.926 5.396 4.470 0.000 0.000 0.303 18 S C -0.565 173.423 174.600 -1.020 0.000 1.086 18 S CA -0.063 57.679 58.200 -0.764 0.000 0.995 18 S CB 1.789 64.717 63.200 -0.453 0.000 1.084 18 S HN 1.003 nan 8.310 nan 0.000 0.507 19 S N 0.386 115.621 115.700 -0.776 0.000 2.672 19 S HA 0.723 5.193 4.470 0.000 0.000 0.271 19 S C -1.999 172.270 174.600 -0.551 0.000 1.171 19 S CA -0.889 56.961 58.200 -0.584 0.000 0.817 19 S CB 0.213 63.251 63.200 -0.269 0.000 1.150 19 S HN 0.743 nan 8.310 nan 0.000 0.478 20 Y N -0.206 120.101 120.300 0.011 0.000 2.509 20 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 20 Y C -0.021 175.928 175.900 0.081 0.000 1.038 20 Y CA -0.538 57.580 58.100 0.030 0.000 1.089 20 Y CB 1.734 40.191 38.460 -0.006 0.000 1.241 20 Y HN 1.016 nan 8.280 nan 0.000 0.468 21 H N 0.010 119.175 119.070 0.158 0.000 2.840 21 H HA 0.572 5.128 4.556 0.000 0.000 0.340 21 H C -0.359 175.023 175.328 0.091 0.000 1.004 21 H CA -0.721 55.356 56.048 0.049 0.000 1.288 21 H CB 1.263 31.069 29.762 0.074 0.000 1.607 21 H HN 0.888 nan 8.280 nan 0.000 0.522 22 G N 3.293 111.911 108.800 -0.303 0.000 2.380 22 G HA2 0.427 4.387 3.960 0.000 0.000 0.262 22 G HA3 0.427 4.387 3.960 0.000 0.000 0.262 22 G C -0.711 174.088 174.900 -0.169 0.000 1.243 22 G CA -0.278 44.762 45.100 -0.101 0.000 0.865 22 G HN 0.613 nan 8.290 nan 0.000 0.513 23 T N 3.161 117.750 114.554 0.059 0.000 2.841 23 T HA 0.415 4.765 4.350 0.000 0.000 0.283 23 T C -0.102 174.701 174.700 0.172 0.000 1.000 23 T CA -0.873 61.318 62.100 0.152 0.000 0.977 23 T CB 1.894 70.891 68.868 0.216 0.000 0.979 23 T HN 0.366 nan 8.240 nan 0.000 0.446 24 K N 2.330 122.857 120.400 0.210 0.000 2.098 24 K HA 0.406 4.726 4.320 0.000 0.000 0.257 24 K C -2.700 174.080 176.600 0.299 0.000 0.999 24 K CA -2.604 53.829 56.287 0.243 0.000 0.924 24 K CB 0.189 32.836 32.500 0.245 0.000 1.028 24 K HN 0.264 nan 8.250 nan 0.000 0.466 25 P HA -0.008 nan 4.420 nan 0.000 0.265 25 P C 0.645 177.997 177.300 0.087 0.000 1.193 25 P CA 0.900 64.081 63.100 0.135 0.000 0.765 25 P CB 0.357 32.117 31.700 0.101 0.000 0.823 26 G N 1.512 110.292 108.800 -0.032 0.000 2.213 26 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 26 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 26 G C 0.362 174.971 174.900 -0.486 0.000 0.992 26 G CA -0.158 44.776 45.100 -0.277 0.000 0.632 26 G HN 0.515 nan 8.290 nan 0.000 0.511 27 Y N -0.435 119.899 120.300 0.056 0.000 2.563 27 Y HA 0.401 4.952 4.550 0.001 0.000 0.250 27 Y C 2.295 178.230 175.900 0.058 0.000 1.126 27 Y CA 0.463 58.602 58.100 0.064 0.000 1.231 27 Y CB 0.457 38.976 38.460 0.098 0.000 1.288 27 Y HN 0.144 nan 8.280 nan 0.000 0.537 28 V N 0.196 120.198 119.914 0.147 0.000 2.407 28 V HA -0.244 3.877 4.120 0.000 0.000 0.248 28 V C 1.635 177.765 176.094 0.060 0.000 1.055 28 V CA 2.242 64.597 62.300 0.092 0.000 1.049 28 V CB -0.195 31.647 31.823 0.032 0.000 0.662 28 V HN 0.368 nan 8.190 nan 0.000 0.455 29 D N 0.317 120.740 120.400 0.038 0.000 2.120 29 D HA -0.088 4.552 4.640 0.000 0.000 0.202 29 D C 2.459 178.779 176.300 0.033 0.000 0.972 29 D CA 1.739 55.751 54.000 0.020 0.000 0.837 29 D CB -0.239 40.561 40.800 0.000 0.000 0.989 29 D HN 0.580 nan 8.370 nan 0.000 0.469 30 S N 0.924 116.653 115.700 0.048 0.000 2.383 30 S HA -0.113 4.357 4.470 0.000 0.000 0.227 30 S C 2.218 176.864 174.600 0.077 0.000 1.026 30 S CA 0.315 58.551 58.200 0.059 0.000 0.981 30 S CB -0.622 62.622 63.200 0.074 0.000 0.818 30 S HN 0.238 nan 8.310 nan 0.000 0.472 31 I N 1.562 122.202 120.570 0.118 0.000 2.454 31 I HA -0.200 3.970 4.170 0.000 0.000 0.254 31 I C 2.387 178.520 176.117 0.026 0.000 1.156 31 I CA 1.231 62.582 61.300 0.085 0.000 1.433 31 I CB -0.191 37.890 38.000 0.135 0.000 1.082 31 I HN 0.378 nan 8.210 nan 0.000 0.432 32 Q N 0.081 119.896 119.800 0.025 0.000 2.436 32 Q HA -0.122 4.218 4.340 0.000 0.000 0.209 32 Q C 1.529 177.520 176.000 -0.016 0.000 0.965 32 Q CA 0.586 56.388 55.803 -0.002 0.000 0.910 32 Q CB 0.146 28.884 28.738 0.000 0.000 0.980 32 Q HN 0.323 nan 8.270 nan 0.000 0.491 33 K N -0.139 120.256 120.400 -0.009 0.000 2.418 33 K HA 0.141 4.462 4.320 0.000 0.000 0.195 33 K C 0.547 177.129 176.600 -0.031 0.000 1.035 33 K CA 0.567 56.844 56.287 -0.016 0.000 1.003 33 K CB 0.931 33.427 32.500 -0.006 0.000 0.793 33 K HN 0.214 nan 8.250 nan 0.000 0.494 34 G N 1.051 109.823 108.800 -0.047 0.000 2.301 34 G HA2 0.071 4.031 3.960 0.000 0.000 0.290 34 G HA3 0.071 4.031 3.960 0.000 0.000 0.290 34 G C -1.331 173.499 174.900 -0.115 0.000 1.669 34 G CA -1.003 44.049 45.100 -0.080 0.000 0.945 34 G HN -0.084 nan 8.290 nan 0.000 0.710 35 I N 1.097 121.546 120.570 -0.201 0.000 2.396 35 I HA 0.525 4.695 4.170 0.000 0.000 0.289 35 I C 0.364 176.408 176.117 -0.121 0.000 1.056 35 I CA -0.082 61.038 61.300 -0.300 0.000 1.365 35 I CB 1.044 38.632 38.000 -0.687 0.000 1.407 35 I HN 0.665 nan 8.210 nan 0.000 0.509 36 Q N 5.127 124.900 119.800 -0.044 0.000 2.284 36 Q HA 0.283 4.623 4.340 0.000 0.000 0.269 36 Q C -0.713 175.138 176.000 -0.249 0.000 1.026 36 Q CA -0.746 55.019 55.803 -0.063 0.000 0.831 36 Q CB 1.981 30.673 28.738 -0.076 0.000 1.322 36 Q HN 0.509 nan 8.270 nan 0.000 0.419 37 K N 4.421 124.459 120.400 -0.604 0.000 2.447 37 K HA 0.214 4.534 4.320 0.000 0.000 0.281 37 K C -2.182 174.037 176.600 -0.636 0.000 1.031 37 K CA -1.186 54.278 56.287 -1.371 0.000 1.019 37 K CB 0.322 31.952 32.500 -1.449 0.000 0.918 37 K HN 0.400 nan 8.250 nan 0.000 0.476 38 P HA -0.019 nan 4.420 nan 0.000 0.269 38 P C -0.057 177.120 177.300 -0.205 0.000 1.209 38 P CA -0.321 62.645 63.100 -0.224 0.000 0.776 38 P CB 0.812 32.437 31.700 -0.125 0.000 0.876 39 K N -0.130 120.198 120.400 -0.120 0.000 2.147 39 K HA -0.005 4.315 4.320 0.000 0.000 0.205 39 K C 1.300 177.852 176.600 -0.080 0.000 1.049 39 K CA 1.607 57.836 56.287 -0.098 0.000 0.936 39 K CB -0.815 31.651 32.500 -0.057 0.000 0.722 39 K HN 0.830 nan 8.250 nan 0.000 0.446 40 S N -2.406 113.258 115.700 -0.059 0.000 2.851 40 S HA 0.775 5.245 4.470 0.000 0.000 0.317 40 S C 0.565 175.152 174.600 -0.020 0.000 1.144 40 S CA -0.336 57.844 58.200 -0.034 0.000 0.862 40 S CB 1.614 64.807 63.200 -0.012 0.000 1.259 40 S HN 0.979 nan 8.310 nan 0.000 0.564 41 G N 0.191 108.993 108.800 0.003 0.000 2.698 41 G HA2 -0.099 3.862 3.960 0.000 0.000 0.225 41 G HA3 -0.099 3.862 3.960 0.000 0.000 0.225 41 G C 0.447 175.369 174.900 0.038 0.000 1.345 41 G CA 0.346 45.461 45.100 0.025 0.000 0.871 41 G HN 1.855 nan 8.290 nan 0.000 0.540 42 T N -2.356 112.238 114.554 0.068 0.000 3.113 42 T HA 0.248 4.598 4.350 0.000 0.000 0.256 42 T C 1.123 175.916 174.700 0.156 0.000 1.131 42 T CA 1.347 63.502 62.100 0.093 0.000 1.074 42 T CB -0.109 68.822 68.868 0.104 0.000 0.944 42 T HN 1.371 nan 8.240 nan 0.000 0.516 43 Q N 0.693 120.596 119.800 0.172 0.000 2.423 43 Q HA -0.214 4.126 4.340 0.000 0.000 0.332 43 Q C 1.233 177.576 176.000 0.571 0.000 1.355 43 Q CA 0.437 56.430 55.803 0.316 0.000 0.947 43 Q CB -2.026 26.805 28.738 0.155 0.000 1.189 43 Q HN 0.887 nan 8.270 nan 0.000 0.418 44 G N -0.904 108.126 108.800 0.384 0.000 2.279 44 G HA2 -0.285 3.676 3.960 0.000 0.000 0.223 44 G HA3 -0.285 3.676 3.960 0.000 0.000 0.223 44 G C -0.002 174.962 174.900 0.106 0.000 1.015 44 G CA 0.014 45.287 45.100 0.288 0.000 0.621 44 G HN 0.467 nan 8.290 nan 0.000 0.506 45 N N -1.845 116.980 118.700 0.208 0.000 2.636 45 N HA 0.225 4.965 4.740 0.000 0.000 0.261 45 N C 0.403 176.035 175.510 0.204 0.000 1.195 45 N CA -0.069 53.096 53.050 0.192 0.000 0.902 45 N CB 1.015 39.698 38.487 0.326 0.000 1.627 45 N HN 0.087 nan 8.380 nan 0.000 0.491 46 Y N 1.455 121.789 120.300 0.057 0.000 2.181 46 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 46 Y C 0.508 176.409 175.900 0.002 0.000 1.179 46 Y CA 1.735 59.847 58.100 0.021 0.000 1.179 46 Y CB 0.113 38.571 38.460 -0.004 0.000 0.973 46 Y HN 0.472 nan 8.280 nan 0.000 0.519 47 D N 0.042 120.566 120.400 0.207 0.000 2.233 47 D HA 0.069 4.709 4.640 0.000 0.000 0.240 47 D C 0.281 176.670 176.300 0.148 0.000 1.074 47 D CA -0.262 53.816 54.000 0.131 0.000 0.838 47 D CB 1.114 42.156 40.800 0.404 0.000 1.124 47 D HN 0.183 nan 8.370 nan 0.000 0.475 48 D N 2.341 122.768 120.400 0.045 0.000 2.182 48 D HA -0.157 4.483 4.640 0.000 0.000 0.201 48 D C 1.048 177.363 176.300 0.026 0.000 0.986 48 D CA 0.848 54.876 54.000 0.048 0.000 0.847 48 D CB 0.235 41.043 40.800 0.012 0.000 0.942 48 D HN 0.543 nan 8.370 nan 0.000 0.467 49 D N -0.827 119.548 120.400 -0.043 0.000 2.221 49 D HA -0.151 4.489 4.640 0.000 0.000 0.204 49 D C 1.172 177.247 176.300 -0.375 0.000 0.982 49 D CA 0.757 54.584 54.000 -0.287 0.000 0.857 49 D CB -0.152 40.348 40.800 -0.501 0.000 0.934 49 D HN 0.461 nan 8.370 nan 0.000 0.475 50 W N 0.957 122.332 121.300 0.124 0.000 3.132 50 W HA 0.180 4.840 4.660 -0.000 0.000 0.364 50 W C 0.473 177.125 176.519 0.223 0.000 1.129 50 W CA -0.696 56.746 57.345 0.162 0.000 1.815 50 W CB 0.591 30.174 29.460 0.204 0.000 1.099 50 W HN -0.403 nan 8.180 nan 0.000 0.605 51 K N 1.364 121.970 120.400 0.343 0.000 2.416 51 K HA 0.421 4.741 4.320 0.000 0.000 0.283 51 K C 0.496 177.278 176.600 0.303 0.000 1.037 51 K CA 0.468 56.990 56.287 0.393 0.000 0.995 51 K CB 0.493 33.204 32.500 0.352 0.000 0.938 51 K HN 0.112 nan 8.250 nan 0.000 0.475 52 G N 2.087 111.003 108.800 0.194 0.000 2.320 52 G HA2 0.194 4.154 3.960 0.000 0.000 0.296 52 G HA3 0.194 4.154 3.960 0.000 0.000 0.296 52 G C -2.163 172.190 174.900 -0.913 0.000 1.306 52 G CA -0.962 43.744 45.100 -0.656 0.000 0.836 52 G HN 0.390 nan 8.290 nan 0.000 0.517 53 F N 0.959 120.068 119.950 -1.401 0.000 2.410 53 F HA 0.773 5.300 4.527 0.000 0.000 0.349 53 F C -0.950 174.618 175.800 -0.387 0.000 1.117 53 F CA -1.123 56.310 58.000 -0.946 0.000 1.104 53 F CB 0.893 39.275 39.000 -1.030 0.000 1.122 53 F HN 0.361 nan 8.300 nan 0.000 0.483 54 Y N 4.063 123.877 120.300 -0.809 0.000 2.330 54 Y HA 0.523 5.073 4.550 0.000 0.000 0.336 54 Y C 0.298 175.875 175.900 -0.539 0.000 1.036 54 Y CA -0.275 57.523 58.100 -0.503 0.000 1.125 54 Y CB 1.678 39.928 38.460 -0.351 0.000 1.194 54 Y HN 0.685 nan 8.280 nan 0.000 0.469 55 S N 0.691 116.320 115.700 -0.119 0.000 2.794 55 S HA 0.867 5.337 4.470 0.000 0.000 0.299 55 S C -0.754 173.937 174.600 0.153 0.000 1.179 55 S CA -0.787 57.425 58.200 0.020 0.000 0.838 55 S CB 2.277 65.523 63.200 0.077 0.000 1.206 55 S HN 0.595 nan 8.310 nan 0.000 0.523 56 T N -0.588 114.092 114.554 0.209 0.000 2.853 56 T HA 0.379 4.729 4.350 0.000 0.000 0.311 56 T C -0.627 174.235 174.700 0.270 0.000 1.307 56 T CA -0.062 62.118 62.100 0.133 0.000 1.019 56 T CB 1.489 70.342 68.868 -0.025 0.000 1.264 56 T HN 0.788 nan 8.240 nan 0.000 0.497 57 D N 1.979 122.510 120.400 0.219 0.000 2.348 57 D HA -0.028 4.612 4.640 0.000 0.000 0.216 57 D C 0.403 176.861 176.300 0.263 0.000 0.970 57 D CA 0.379 54.571 54.000 0.321 0.000 0.889 57 D CB 0.023 41.008 40.800 0.309 0.000 0.912 57 D HN 0.391 nan 8.370 nan 0.000 0.524 58 N N 0.986 119.733 118.700 0.078 0.000 2.443 58 N HA 0.039 4.780 4.740 0.000 0.000 0.269 58 N C 0.954 176.321 175.510 -0.238 0.000 0.985 58 N CA -0.410 52.584 53.050 -0.094 0.000 0.921 58 N CB 1.677 40.066 38.487 -0.164 0.000 1.195 58 N HN 0.124 nan 8.380 nan 0.000 0.492 59 K N 2.833 122.841 120.400 -0.652 0.000 2.283 59 K HA -0.106 4.215 4.320 0.000 0.000 0.202 59 K C 0.400 176.744 176.600 -0.426 0.000 1.048 59 K CA 1.143 56.921 56.287 -0.847 0.000 0.948 59 K CB -0.129 31.519 32.500 -1.420 0.000 0.742 59 K HN 0.410 nan 8.250 nan 0.000 0.458 60 Y N 2.296 122.488 120.300 -0.179 0.000 2.337 60 Y HA -0.030 4.521 4.550 0.000 0.000 0.293 60 Y C 1.885 177.747 175.900 -0.063 0.000 1.123 60 Y CA 0.694 58.728 58.100 -0.111 0.000 1.201 60 Y CB -0.244 38.101 38.460 -0.192 0.000 1.011 60 Y HN 0.109 nan 8.280 nan 0.000 0.545 61 D N -0.090 120.298 120.400 -0.020 0.000 2.144 61 D HA -0.111 4.529 4.640 0.000 0.000 0.200 61 D C 2.263 178.615 176.300 0.086 0.000 0.978 61 D CA 1.265 55.210 54.000 -0.091 0.000 0.833 61 D CB -0.266 40.190 40.800 -0.573 0.000 0.961 61 D HN 0.325 nan 8.370 nan 0.000 0.470 62 A N 1.390 124.253 122.820 0.072 0.000 1.902 62 A HA -0.085 4.236 4.320 0.000 0.000 0.217 62 A C 2.347 180.065 177.584 0.223 0.000 1.181 62 A CA 2.032 54.175 52.037 0.177 0.000 0.623 62 A CB -0.634 18.431 19.000 0.108 0.000 0.818 62 A HN 0.230 nan 8.150 nan 0.000 0.443 63 A N -0.503 122.447 122.820 0.215 0.000 2.024 63 A HA 0.094 4.414 4.320 0.000 0.000 0.220 63 A C 2.208 179.869 177.584 0.130 0.000 1.164 63 A CA 1.706 53.914 52.037 0.285 0.000 0.643 63 A CB -1.191 18.079 19.000 0.450 0.000 0.806 63 A HN 0.819 nan 8.150 nan 0.000 0.451 64 G N -2.775 106.063 108.800 0.064 0.000 2.776 64 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 64 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 64 G C 0.847 175.631 174.900 -0.194 0.000 1.145 64 G CA 0.624 45.668 45.100 -0.093 0.000 0.791 64 G HN 0.605 nan 8.290 nan 0.000 0.530 65 Y N 0.388 120.682 120.300 -0.010 0.000 2.555 65 Y HA 0.162 4.713 4.550 0.000 0.000 0.259 65 Y C 2.280 178.164 175.900 -0.027 0.000 1.179 65 Y CA 0.214 58.288 58.100 -0.043 0.000 1.230 65 Y CB 0.722 39.119 38.460 -0.105 0.000 1.146 65 Y HN 0.238 nan 8.280 nan 0.000 0.526 66 S N -1.660 114.119 115.700 0.131 0.000 2.575 66 S HA 0.152 4.622 4.470 0.000 0.000 0.215 66 S C 0.267 174.933 174.600 0.110 0.000 0.966 66 S CA -0.243 58.046 58.200 0.148 0.000 0.911 66 S CB -0.534 62.822 63.200 0.260 0.000 0.780 66 S HN -0.051 nan 8.310 nan 0.000 0.514 67 V N 3.182 123.128 119.914 0.054 0.000 2.509 67 V HA 0.257 4.378 4.120 0.000 0.000 0.284 67 V C 0.247 176.379 176.094 0.063 0.000 1.047 67 V CA -0.917 61.407 62.300 0.040 0.000 0.952 67 V CB 0.968 32.788 31.823 -0.006 0.000 0.988 67 V HN 0.397 nan 8.190 nan 0.000 0.469 68 D N 4.375 124.820 120.400 0.076 0.000 2.793 68 D HA -0.102 4.538 4.640 0.000 0.000 0.230 68 D C 1.272 177.613 176.300 0.069 0.000 1.139 68 D CA 1.343 55.394 54.000 0.085 0.000 0.838 68 D CB 0.222 41.067 40.800 0.075 0.000 1.149 68 D HN 0.736 nan 8.370 nan 0.000 0.526 69 N N 3.432 122.177 118.700 0.076 0.000 2.453 69 N HA -0.147 4.593 4.740 0.000 0.000 0.183 69 N C 1.491 177.032 175.510 0.053 0.000 1.041 69 N CA 1.312 54.397 53.050 0.058 0.000 0.900 69 N CB -0.445 38.079 38.487 0.062 0.000 0.961 69 N HN 0.703 nan 8.380 nan 0.000 0.443 70 E N -0.502 119.734 120.200 0.060 0.000 2.371 70 E HA 0.036 4.386 4.350 0.000 0.000 0.194 70 E C -0.329 176.299 176.600 0.046 0.000 1.012 70 E CA 0.253 56.684 56.400 0.052 0.000 0.860 70 E CB 0.218 29.952 29.700 0.055 0.000 0.811 70 E HN 0.528 nan 8.360 nan 0.000 0.502 71 N N 0.527 119.255 118.700 0.046 0.000 2.711 71 N HA 0.085 4.825 4.740 0.000 0.000 0.263 71 N C -2.322 173.211 175.510 0.038 0.000 1.667 71 N CA -0.720 52.356 53.050 0.043 0.000 0.785 71 N CB 1.483 39.998 38.487 0.047 0.000 1.231 71 N HN 0.023 nan 8.380 nan 0.000 0.503 72 P HA -0.031 nan 4.420 nan 0.000 0.221 72 P C 1.407 178.720 177.300 0.021 0.000 1.150 72 P CA 0.624 63.736 63.100 0.020 0.000 0.800 72 P CB 0.745 32.450 31.700 0.008 0.000 0.787 73 L N -0.239 121.001 121.223 0.028 0.000 2.162 73 L HA 0.023 4.363 4.340 0.000 0.000 0.205 73 L C 2.307 179.202 176.870 0.042 0.000 1.086 73 L CA 1.863 56.724 54.840 0.036 0.000 0.778 73 L CB -0.681 41.402 42.059 0.039 0.000 0.928 73 L HN 0.113 nan 8.230 nan 0.000 0.446 74 S N -1.269 114.455 115.700 0.041 0.000 2.666 74 S HA 0.207 4.677 4.470 0.000 0.000 0.239 74 S C 0.954 175.577 174.600 0.038 0.000 1.031 74 S CA -0.018 58.206 58.200 0.040 0.000 1.015 74 S CB 0.158 63.387 63.200 0.047 0.000 0.981 74 S HN 0.179 nan 8.310 nan 0.000 0.547 75 G N 1.970 110.793 108.800 0.038 0.000 2.684 75 G HA2 0.417 4.377 3.960 0.000 0.000 0.255 75 G HA3 0.417 4.377 3.960 0.000 0.000 0.255 75 G C -0.388 174.533 174.900 0.035 0.000 1.219 75 G CA -0.541 44.584 45.100 0.041 0.000 0.901 75 G HN 0.215 nan 8.290 nan 0.000 0.548 76 K N -0.274 120.153 120.400 0.045 0.000 2.295 76 K HA 0.456 4.776 4.320 0.000 0.000 0.270 76 K C 0.404 177.036 176.600 0.055 0.000 1.011 76 K CA -0.200 56.116 56.287 0.048 0.000 0.953 76 K CB 1.267 33.804 32.500 0.062 0.000 0.956 76 K HN 0.527 nan 8.250 nan 0.000 0.477 77 A N 1.580 124.430 122.820 0.050 0.000 2.301 77 A HA 0.557 4.877 4.320 0.000 0.000 0.312 77 A C 1.098 178.834 177.584 0.253 0.000 1.182 77 A CA 0.009 52.105 52.037 0.098 0.000 0.826 77 A CB 0.887 19.832 19.000 -0.091 0.000 1.134 77 A HN 0.699 nan 8.150 nan 0.000 0.501 78 G N 1.306 110.264 108.800 0.264 0.000 2.658 78 G HA2 0.477 4.438 3.960 0.000 0.000 0.217 78 G HA3 0.477 4.438 3.960 0.000 0.000 0.217 78 G C 0.684 175.658 174.900 0.124 0.000 1.319 78 G CA 0.829 46.046 45.100 0.195 0.000 0.885 78 G HN 1.784 nan 8.290 nan 0.000 0.553 79 G N -2.323 106.499 108.800 0.036 0.000 2.341 79 G HA2 0.451 4.412 3.960 0.000 0.000 0.299 79 G HA3 0.451 4.412 3.960 0.000 0.000 0.299 79 G C -2.167 172.604 174.900 -0.215 0.000 1.274 79 G CA 0.035 44.887 45.100 -0.413 0.000 0.853 79 G HN 0.738 nan 8.290 nan 0.000 0.493 80 V N 0.394 120.121 119.914 -0.312 0.000 2.656 80 V HA 0.733 4.853 4.120 0.000 0.000 0.307 80 V C 0.149 176.238 176.094 -0.009 0.000 1.051 80 V CA -0.580 61.669 62.300 -0.085 0.000 0.893 80 V CB 1.352 33.123 31.823 -0.087 0.000 0.999 80 V HN 1.384 nan 8.190 nan 0.000 0.426 81 V N 1.646 121.633 119.914 0.122 0.000 2.815 81 V HA 0.716 4.836 4.120 0.000 0.000 0.314 81 V C -0.530 175.672 176.094 0.180 0.000 1.064 81 V CA -1.023 61.352 62.300 0.126 0.000 0.952 81 V CB 1.822 33.716 31.823 0.118 0.000 1.020 81 V HN 0.858 nan 8.190 nan 0.000 0.439 82 K N 2.768 123.219 120.400 0.086 0.000 2.213 82 K HA 0.703 5.023 4.320 0.000 0.000 0.270 82 K C -0.781 175.746 176.600 -0.122 0.000 1.002 82 K CA -0.634 55.610 56.287 -0.072 0.000 0.868 82 K CB 1.704 34.137 32.500 -0.112 0.000 1.093 82 K HN 1.052 nan 8.250 nan 0.000 0.454 83 V N 0.904 120.708 119.914 -0.184 0.000 2.417 83 V HA 0.600 4.720 4.120 0.000 0.000 0.291 83 V C -0.724 175.188 176.094 -0.304 0.000 1.024 83 V CA -0.414 61.767 62.300 -0.199 0.000 0.861 83 V CB 1.510 33.258 31.823 -0.125 0.000 0.985 83 V HN 0.712 nan 8.190 nan 0.000 0.436 84 T N 4.912 119.304 114.554 -0.270 0.000 2.848 84 T HA 0.577 4.928 4.350 0.000 0.000 0.285 84 T C -1.083 173.516 174.700 -0.169 0.000 0.995 84 T CA -0.136 61.830 62.100 -0.223 0.000 0.970 84 T CB 1.128 69.912 68.868 -0.141 0.000 0.976 84 T HN 0.607 nan 8.240 nan 0.000 0.441 85 Y N 4.352 124.644 120.300 -0.014 0.000 2.336 85 Y HA 0.335 4.886 4.550 0.000 0.000 0.335 85 Y C -1.756 174.155 175.900 0.018 0.000 1.046 85 Y CA -2.132 55.980 58.100 0.020 0.000 1.198 85 Y CB 0.649 39.151 38.460 0.070 0.000 1.182 85 Y HN 0.398 nan 8.280 nan 0.000 0.502 86 P HA 0.246 nan 4.420 nan 0.000 0.272 86 P C 0.517 177.877 177.300 0.100 0.000 1.240 86 P CA 0.433 63.593 63.100 0.100 0.000 0.791 86 P CB 1.075 32.814 31.700 0.065 0.000 0.978 87 G N 0.489 109.329 108.800 0.066 0.000 2.553 87 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 87 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 87 G C -1.054 173.875 174.900 0.048 0.000 1.277 87 G CA -0.408 44.719 45.100 0.046 0.000 0.910 87 G HN 0.594 nan 8.290 nan 0.000 0.576 88 L N 0.760 121.992 121.223 0.015 0.000 2.282 88 L HA 0.609 4.949 4.340 0.000 0.000 0.288 88 L C 0.245 177.076 176.870 -0.064 0.000 1.033 88 L CA -0.594 54.245 54.840 -0.002 0.000 0.807 88 L CB 1.881 43.934 42.059 -0.010 0.000 1.209 88 L HN 0.628 nan 8.230 nan 0.000 0.423 89 T N 1.914 116.414 114.554 -0.090 0.000 2.824 89 T HA 0.307 4.657 4.350 0.000 0.000 0.282 89 T C -0.412 174.104 174.700 -0.305 0.000 0.993 89 T CA -0.692 61.262 62.100 -0.243 0.000 0.967 89 T CB 1.950 70.662 68.868 -0.261 0.000 0.960 89 T HN 0.279 nan 8.240 nan 0.000 0.441 90 K N 2.804 123.014 120.400 -0.317 0.000 2.248 90 K HA 0.476 4.796 4.320 0.000 0.000 0.281 90 K C -0.975 175.331 176.600 -0.489 0.000 1.054 90 K CA -0.488 55.596 56.287 -0.338 0.000 0.903 90 K CB 0.458 32.846 32.500 -0.186 0.000 1.077 90 K HN 0.332 nan 8.250 nan 0.000 0.474 91 V N 6.377 125.843 119.914 -0.748 0.000 2.364 91 V HA 0.299 4.419 4.120 0.000 0.000 0.272 91 V C -0.580 175.248 176.094 -0.444 0.000 1.036 91 V CA -0.818 61.027 62.300 -0.758 0.000 0.880 91 V CB 0.861 31.916 31.823 -1.280 0.000 0.991 91 V HN 0.649 nan 8.190 nan 0.000 0.460 92 L N 5.979 127.071 121.223 -0.218 0.000 2.283 92 L HA 0.738 5.078 4.340 0.000 0.000 0.281 92 L C 0.484 177.331 176.870 -0.038 0.000 1.033 92 L CA -0.040 54.737 54.840 -0.104 0.000 0.848 92 L CB 0.926 42.953 42.059 -0.054 0.000 1.226 92 L HN 0.691 nan 8.230 nan 0.000 0.429 93 A N 6.234 129.046 122.820 -0.014 0.000 2.362 93 A HA 0.644 4.964 4.320 0.000 0.000 0.276 93 A C -0.613 176.991 177.584 0.033 0.000 1.153 93 A CA -0.377 51.680 52.037 0.033 0.000 0.813 93 A CB 0.032 19.073 19.000 0.069 0.000 1.081 93 A HN 0.711 nan 8.150 nan 0.000 0.507 94 L N 2.437 123.687 121.223 0.044 0.000 2.325 94 L HA 0.426 4.766 4.340 0.000 0.000 0.278 94 L C 1.026 177.924 176.870 0.047 0.000 1.023 94 L CA -0.521 54.350 54.840 0.051 0.000 0.811 94 L CB 1.631 43.742 42.059 0.088 0.000 1.249 94 L HN 0.799 nan 8.230 nan 0.000 0.431 95 K N 1.200 121.629 120.400 0.047 0.000 2.379 95 K HA 0.153 4.473 4.320 0.000 0.000 0.194 95 K C -0.044 176.584 176.600 0.046 0.000 1.031 95 K CA 0.316 56.628 56.287 0.043 0.000 1.037 95 K CB 0.689 33.214 32.500 0.041 0.000 0.824 95 K HN 0.557 nan 8.250 nan 0.000 0.516 96 V N -0.955 118.996 119.914 0.062 0.000 3.040 96 V HA 0.339 4.459 4.120 0.000 0.000 0.312 96 V C -0.935 175.220 176.094 0.101 0.000 1.115 96 V CA -1.032 61.312 62.300 0.073 0.000 0.998 96 V CB 1.989 33.863 31.823 0.086 0.000 1.042 96 V HN 0.123 nan 8.190 nan 0.000 0.433 97 D N 0.881 121.333 120.400 0.087 0.000 2.772 97 D HA 0.122 4.763 4.640 0.000 0.000 0.272 97 D C -0.200 176.260 176.300 0.268 0.000 1.314 97 D CA -0.149 53.902 54.000 0.084 0.000 0.835 97 D CB 0.012 40.727 40.800 -0.141 0.000 1.080 97 D HN 0.547 nan 8.370 nan 0.000 0.482 98 N N 0.881 119.774 118.700 0.321 0.000 2.485 98 N HA 0.286 5.026 4.740 0.000 0.000 0.243 98 N C 0.841 176.566 175.510 0.358 0.000 0.987 98 N CA -0.147 53.109 53.050 0.343 0.000 0.940 98 N CB 1.707 40.322 38.487 0.213 0.000 1.122 98 N HN 0.118 nan 8.380 nan 0.000 0.509 99 A N 3.580 126.641 122.820 0.401 0.000 1.902 99 A HA -0.165 4.156 4.320 0.000 0.000 0.217 99 A C 1.887 179.476 177.584 0.010 0.000 1.181 99 A CA 1.523 53.580 52.037 0.033 0.000 0.623 99 A CB -0.411 18.401 19.000 -0.314 0.000 0.818 99 A HN 0.748 nan 8.150 nan 0.000 0.443 100 E N -0.262 119.979 120.200 0.068 0.000 2.077 100 E HA -0.134 4.216 4.350 0.000 0.000 0.193 100 E C 2.009 178.637 176.600 0.047 0.000 0.989 100 E CA 2.093 58.517 56.400 0.040 0.000 0.800 100 E CB -0.524 29.205 29.700 0.049 0.000 0.746 100 E HN 0.518 nan 8.360 nan 0.000 0.452 101 T N 0.532 115.135 114.554 0.082 0.000 2.708 101 T HA -0.126 4.225 4.350 0.000 0.000 0.266 101 T C 1.895 176.630 174.700 0.058 0.000 1.037 101 T CA 1.559 63.702 62.100 0.073 0.000 1.146 101 T CB -0.306 68.618 68.868 0.092 0.000 0.865 101 T HN 0.159 nan 8.240 nan 0.000 0.435 102 I N 0.705 121.313 120.570 0.063 0.000 2.226 102 I HA -0.187 3.983 4.170 0.000 0.000 0.245 102 I C 2.549 178.671 176.117 0.010 0.000 1.100 102 I CA 1.383 62.704 61.300 0.035 0.000 1.374 102 I CB -0.287 37.735 38.000 0.037 0.000 1.057 102 I HN 0.180 nan 8.210 nan 0.000 0.413 103 K N 0.760 121.155 120.400 -0.007 0.000 2.057 103 K HA -0.158 4.162 4.320 0.000 0.000 0.206 103 K C 2.141 178.758 176.600 0.028 0.000 1.050 103 K CA 1.233 57.520 56.287 -0.001 0.000 0.935 103 K CB -0.104 32.378 32.500 -0.029 0.000 0.715 103 K HN 0.278 nan 8.250 nan 0.000 0.439 104 K N 0.762 121.178 120.400 0.027 0.000 2.002 104 K HA -0.134 4.186 4.320 0.000 0.000 0.209 104 K C 1.986 178.612 176.600 0.044 0.000 1.048 104 K CA 1.161 57.467 56.287 0.033 0.000 0.930 104 K CB 0.027 32.544 32.500 0.029 0.000 0.714 104 K HN 0.101 nan 8.250 nan 0.000 0.438 105 E N 0.703 120.929 120.200 0.044 0.000 2.216 105 E HA -0.057 4.293 4.350 0.000 0.000 0.192 105 E C 1.771 178.411 176.600 0.066 0.000 0.988 105 E CA 0.711 57.141 56.400 0.049 0.000 0.834 105 E CB 0.143 29.868 29.700 0.042 0.000 0.772 105 E HN 0.325 nan 8.360 nan 0.000 0.479 106 L N -0.147 121.118 121.223 0.070 0.000 2.592 106 L HA 0.197 4.537 4.340 0.000 0.000 0.227 106 L C 0.926 177.916 176.870 0.200 0.000 1.127 106 L CA 0.208 55.128 54.840 0.133 0.000 0.884 106 L CB -0.233 41.833 42.059 0.013 0.000 1.065 106 L HN 0.099 nan 8.230 nan 0.000 0.457 107 G N 1.451 110.326 108.800 0.125 0.000 2.314 107 G HA2 -0.262 3.699 3.960 0.000 0.000 0.292 107 G HA3 -0.262 3.699 3.960 0.000 0.000 0.292 107 G C 0.062 175.031 174.900 0.115 0.000 1.059 107 G CA 0.130 45.292 45.100 0.102 0.000 0.982 107 G HN 0.257 nan 8.290 nan 0.000 0.505 108 L N -0.534 120.755 121.223 0.111 0.000 2.440 108 L HA 0.627 4.967 4.340 0.000 0.000 0.262 108 L C 1.377 178.281 176.870 0.056 0.000 1.072 108 L CA -0.769 54.136 54.840 0.108 0.000 0.798 108 L CB 1.078 43.200 42.059 0.106 0.000 1.307 108 L HN 0.232 nan 8.230 nan 0.000 0.475 109 S N -0.061 115.663 115.700 0.041 0.000 2.549 109 S HA 0.195 4.665 4.470 0.000 0.000 0.283 109 S C 0.845 175.446 174.600 0.002 0.000 1.320 109 S CA -0.483 57.727 58.200 0.018 0.000 1.058 109 S CB 0.258 63.465 63.200 0.012 0.000 0.882 109 S HN 0.451 nan 8.310 nan 0.000 0.498 110 L N 3.927 125.150 121.223 0.000 0.000 2.591 110 L HA 0.106 4.446 4.340 0.000 0.000 0.228 110 L C 1.713 178.575 176.870 -0.013 0.000 1.133 110 L CA 0.509 55.344 54.840 -0.008 0.000 0.880 110 L CB -0.432 41.623 42.059 -0.005 0.000 1.033 110 L HN 0.810 nan 8.230 nan 0.000 0.450 111 T N -4.895 109.653 114.554 -0.011 0.000 3.182 111 T HA 0.267 4.617 4.350 0.000 0.000 0.277 111 T C 0.354 175.046 174.700 -0.013 0.000 1.013 111 T CA -0.412 61.681 62.100 -0.010 0.000 0.900 111 T CB 0.394 69.259 68.868 -0.006 0.000 1.098 111 T HN -0.057 nan 8.240 nan 0.000 0.543 112 E N 2.041 122.228 120.200 -0.022 0.000 2.288 112 E HA 0.458 4.808 4.350 0.000 0.000 0.268 112 E C -3.123 173.443 176.600 -0.056 0.000 0.885 112 E CA -2.705 53.677 56.400 -0.030 0.000 0.767 112 E CB 2.008 31.693 29.700 -0.024 0.000 1.220 112 E HN 0.067 nan 8.360 nan 0.000 0.427 113 P HA -0.001 nan 4.420 nan 0.000 0.268 113 P C 1.004 178.206 177.300 -0.163 0.000 1.204 113 P CA -0.286 62.752 63.100 -0.102 0.000 0.768 113 P CB 0.546 32.209 31.700 -0.061 0.000 0.842 114 L N 3.931 124.997 121.223 -0.261 0.000 1.997 114 L HA -0.222 4.118 4.340 0.000 0.000 0.216 114 L C 1.843 178.501 176.870 -0.354 0.000 1.074 114 L CA 2.334 56.965 54.840 -0.348 0.000 0.763 114 L CB -0.988 40.733 42.059 -0.562 0.000 0.890 114 L HN 0.313 nan 8.230 nan 0.000 0.434 115 M N -0.774 118.637 119.600 -0.316 0.000 2.296 115 M HA -0.131 4.349 4.480 0.000 0.000 0.265 115 M C 2.148 178.346 176.300 -0.170 0.000 1.064 115 M CA 1.249 56.409 55.300 -0.233 0.000 1.109 115 M CB -1.044 31.484 32.600 -0.120 0.000 1.396 115 M HN 0.421 nan 8.290 nan 0.000 0.430 116 E N -0.077 120.053 120.200 -0.116 0.000 2.077 116 E HA -0.223 4.127 4.350 0.000 0.000 0.193 116 E C 2.000 178.526 176.600 -0.122 0.000 0.989 116 E CA 1.098 57.456 56.400 -0.070 0.000 0.800 116 E CB -0.145 29.535 29.700 -0.033 0.000 0.746 116 E HN 0.629 nan 8.360 nan 0.000 0.452 117 Q N 0.323 120.014 119.800 -0.182 0.000 2.167 117 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 117 Q C 2.348 178.105 176.000 -0.405 0.000 0.970 117 Q CA 0.885 56.572 55.803 -0.193 0.000 0.855 117 Q CB 0.047 28.693 28.738 -0.154 0.000 0.911 117 Q HN 0.141 nan 8.270 nan 0.000 0.438 118 V N 0.421 119.937 119.914 -0.663 0.000 2.568 118 V HA -0.187 3.933 4.120 0.000 0.000 0.253 118 V C 1.892 177.756 176.094 -0.383 0.000 1.072 118 V CA 1.878 63.572 62.300 -1.010 0.000 1.084 118 V CB -0.618 30.788 31.823 -0.695 0.000 0.676 118 V HN 0.483 nan 8.190 nan 0.000 0.469 119 G N -0.069 108.620 108.800 -0.186 0.000 3.284 119 G HA2 0.095 4.055 3.960 0.000 0.000 0.236 119 G HA3 0.095 4.055 3.960 0.000 0.000 0.236 119 G C 0.652 175.557 174.900 0.010 0.000 1.158 119 G CA 0.590 45.660 45.100 -0.049 0.000 0.774 119 G HN 0.566 nan 8.290 nan 0.000 0.545 120 T N -2.745 111.826 114.554 0.027 0.000 2.882 120 T HA 0.324 4.674 4.350 0.000 0.000 0.287 120 T C 0.964 175.728 174.700 0.106 0.000 1.014 120 T CA -0.357 61.782 62.100 0.066 0.000 1.049 120 T CB 2.176 71.086 68.868 0.069 0.000 1.001 120 T HN 0.175 nan 8.240 nan 0.000 0.525 121 E N 0.759 121.000 120.200 0.068 0.000 2.110 121 E HA -0.180 4.170 4.350 0.000 0.000 0.193 121 E C 1.957 178.592 176.600 0.060 0.000 0.988 121 E CA 1.526 57.958 56.400 0.053 0.000 0.804 121 E CB -0.020 29.697 29.700 0.028 0.000 0.745 121 E HN 0.786 nan 8.360 nan 0.000 0.458 122 E N 0.418 120.660 120.200 0.071 0.000 2.051 122 E HA -0.185 4.166 4.350 0.000 0.000 0.192 122 E C 1.696 178.337 176.600 0.068 0.000 0.991 122 E CA 0.911 57.342 56.400 0.051 0.000 0.799 122 E CB -0.375 29.360 29.700 0.058 0.000 0.748 122 E HN 0.213 nan 8.360 nan 0.000 0.449 123 F N 0.982 120.955 119.950 0.038 0.000 2.095 123 F HA -0.173 4.354 4.527 0.001 0.000 0.298 123 F C 1.931 177.799 175.800 0.114 0.000 1.104 123 F CA 1.473 59.553 58.000 0.134 0.000 1.232 123 F CB -0.072 39.006 39.000 0.130 0.000 0.987 123 F HN -0.062 nan 8.300 nan 0.000 0.475 124 I N 0.168 120.880 120.570 0.237 0.000 2.252 124 I HA -0.292 3.878 4.170 0.000 0.000 0.245 124 I C 2.481 178.584 176.117 -0.023 0.000 1.102 124 I CA 1.572 62.941 61.300 0.115 0.000 1.385 124 I CB -0.559 37.498 38.000 0.095 0.000 1.064 124 I HN 0.123 nan 8.210 nan 0.000 0.414 125 K N 1.326 121.698 120.400 -0.048 0.000 2.057 125 K HA -0.165 4.155 4.320 0.000 0.000 0.206 125 K C 2.324 178.802 176.600 -0.204 0.000 1.050 125 K CA 1.311 57.537 56.287 -0.101 0.000 0.935 125 K CB -0.010 32.442 32.500 -0.080 0.000 0.715 125 K HN 0.164 nan 8.250 nan 0.000 0.439 126 R N -0.859 119.443 120.500 -0.328 0.000 2.081 126 R HA -0.092 4.248 4.340 0.000 0.000 0.235 126 R C 1.474 177.281 176.300 -0.821 0.000 1.131 126 R CA 1.653 57.365 56.100 -0.647 0.000 0.960 126 R CB -0.106 29.613 30.300 -0.968 0.000 0.856 126 R HN 0.220 nan 8.270 nan 0.000 0.436 127 F N -1.919 117.803 119.950 -0.381 0.000 2.682 127 F HA 0.308 4.835 4.527 0.000 0.000 0.308 127 F C 1.823 177.486 175.800 -0.229 0.000 1.093 127 F CA -0.188 57.593 58.000 -0.366 0.000 1.244 127 F CB 0.612 39.214 39.000 -0.663 0.000 1.052 127 F HN 0.016 nan 8.300 nan 0.000 0.573 128 G N -1.095 107.671 108.800 -0.055 0.000 2.623 128 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 128 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 128 G C 0.295 175.160 174.900 -0.058 0.000 1.138 128 G CA 0.200 45.272 45.100 -0.046 0.000 0.794 128 G HN 0.206 nan 8.290 nan 0.000 0.535 129 D N -0.668 119.695 120.400 -0.062 0.000 2.701 129 D HA -0.173 4.467 4.640 0.000 0.000 0.235 129 D C 1.618 177.893 176.300 -0.042 0.000 1.155 129 D CA 1.725 55.695 54.000 -0.049 0.000 0.649 129 D CB -1.407 39.374 40.800 -0.031 0.000 1.050 129 D HN 0.890 nan 8.370 nan 0.000 0.425 130 G N -1.716 107.055 108.800 -0.048 0.000 2.217 130 G HA2 -0.151 3.810 3.960 0.000 0.000 0.246 130 G HA3 -0.151 3.810 3.960 0.000 0.000 0.246 130 G C 0.577 175.453 174.900 -0.040 0.000 0.990 130 G CA 0.635 45.712 45.100 -0.039 0.000 0.627 130 G HN 1.182 nan 8.290 nan 0.000 0.522 131 A N 0.235 123.024 122.820 -0.052 0.000 2.346 131 A HA 0.749 5.069 4.320 0.000 0.000 0.252 131 A C 1.616 179.161 177.584 -0.066 0.000 1.089 131 A CA 1.189 53.186 52.037 -0.067 0.000 0.797 131 A CB 0.499 19.437 19.000 -0.103 0.000 1.047 131 A HN 0.842 nan 8.150 nan 0.000 0.494 132 S N 0.014 115.667 115.700 -0.078 0.000 2.461 132 S HA 0.031 4.501 4.470 0.000 0.000 0.228 132 S C 0.825 175.367 174.600 -0.096 0.000 1.005 132 S CA 1.051 59.209 58.200 -0.070 0.000 0.942 132 S CB -0.252 62.914 63.200 -0.057 0.000 0.776 132 S HN 0.836 nan 8.310 nan 0.000 0.514 133 R N -0.164 120.239 120.500 -0.162 0.000 2.712 133 R HA 0.505 4.846 4.340 0.000 0.000 0.272 133 R C -2.134 174.047 176.300 -0.198 0.000 1.032 133 R CA -0.582 55.412 56.100 -0.176 0.000 0.874 133 R CB 0.326 30.465 30.300 -0.267 0.000 1.256 133 R HN -0.056 nan 8.270 nan 0.000 0.468 134 V N 0.728 120.579 119.914 -0.106 0.000 2.628 134 V HA 0.618 4.738 4.120 0.000 0.000 0.306 134 V C -0.507 175.517 176.094 -0.117 0.000 1.045 134 V CA -0.974 61.281 62.300 -0.076 0.000 0.905 134 V CB 1.829 33.749 31.823 0.163 0.000 0.997 134 V HN 0.524 nan 8.190 nan 0.000 0.436 135 V N 5.929 125.748 119.914 -0.160 0.000 2.540 135 V HA 0.566 4.686 4.120 0.000 0.000 0.302 135 V C -0.459 175.602 176.094 -0.055 0.000 1.035 135 V CA -0.463 61.778 62.300 -0.098 0.000 0.873 135 V CB 1.781 33.541 31.823 -0.105 0.000 0.992 135 V HN 0.739 nan 8.190 nan 0.000 0.428 136 L N 5.780 127.008 121.223 0.008 0.000 2.375 136 L HA 0.682 5.022 4.340 0.000 0.000 0.271 136 L C 0.300 177.237 176.870 0.111 0.000 1.107 136 L CA -0.079 54.788 54.840 0.046 0.000 0.806 136 L CB 1.747 43.855 42.059 0.080 0.000 1.146 136 L HN 0.804 nan 8.230 nan 0.000 0.447 137 S N 3.007 118.766 115.700 0.097 0.000 2.542 137 S HA 0.849 5.320 4.470 0.000 0.000 0.293 137 S C -1.000 173.613 174.600 0.021 0.000 1.089 137 S CA -0.776 57.473 58.200 0.082 0.000 0.961 137 S CB 1.978 65.273 63.200 0.158 0.000 1.062 137 S HN 0.515 nan 8.310 nan 0.000 0.483 138 L N 1.365 122.566 121.223 -0.037 0.000 2.393 138 L HA 0.596 4.936 4.340 0.000 0.000 0.260 138 L C -2.701 174.143 176.870 -0.044 0.000 1.002 138 L CA -2.674 52.141 54.840 -0.041 0.000 0.818 138 L CB 2.738 44.747 42.059 -0.083 0.000 1.369 138 L HN 0.478 nan 8.230 nan 0.000 0.412 139 P HA -0.014 nan 4.420 nan 0.000 0.265 139 P C 0.046 177.344 177.300 -0.004 0.000 1.193 139 P CA 0.100 63.200 63.100 0.000 0.000 0.765 139 P CB 0.410 32.105 31.700 -0.008 0.000 0.823 140 F N 3.569 123.454 119.950 -0.108 0.000 2.113 140 F HA 0.137 4.664 4.527 0.000 0.000 0.297 140 F C 0.727 176.436 175.800 -0.151 0.000 1.103 140 F CA 1.800 59.727 58.000 -0.122 0.000 1.248 140 F CB -0.006 38.940 39.000 -0.091 0.000 0.999 140 F HN 0.409 nan 8.300 nan 0.000 0.475 141 A N -0.535 122.242 122.820 -0.071 0.000 2.597 141 A HA 0.403 4.723 4.320 0.000 0.000 0.292 141 A C -1.083 176.460 177.584 -0.069 0.000 1.057 141 A CA -0.941 50.987 52.037 -0.180 0.000 0.674 141 A CB 0.439 19.291 19.000 -0.247 0.000 1.278 141 A HN -0.011 nan 8.150 nan 0.000 0.416 142 E N 0.330 120.459 120.200 -0.118 0.000 2.414 142 E HA 0.380 4.730 4.350 0.000 0.000 0.263 142 E C 1.188 177.652 176.600 -0.226 0.000 1.000 142 E CA 1.492 57.816 56.400 -0.128 0.000 0.914 142 E CB 0.697 30.288 29.700 -0.183 0.000 0.948 142 E HN 1.969 nan 8.360 nan 0.000 0.444 143 G N 2.096 110.899 108.800 0.005 0.000 2.176 143 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 143 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 143 G C 0.390 175.335 174.900 0.074 0.000 0.979 143 G CA 0.486 45.641 45.100 0.092 0.000 0.641 143 G HN 0.550 nan 8.290 nan 0.000 0.530 144 S N -1.118 114.626 115.700 0.074 0.000 2.542 144 S HA 0.727 5.197 4.470 0.000 0.000 0.293 144 S C 0.786 175.439 174.600 0.089 0.000 1.089 144 S CA 0.708 58.967 58.200 0.098 0.000 0.961 144 S CB 1.898 65.214 63.200 0.192 0.000 1.062 144 S HN 0.914 nan 8.310 nan 0.000 0.483 145 S N 2.145 117.885 115.700 0.066 0.000 2.554 145 S HA 0.317 4.787 4.470 0.000 0.000 0.226 145 S C 0.263 174.890 174.600 0.044 0.000 0.980 145 S CA -0.326 57.908 58.200 0.056 0.000 0.939 145 S CB -0.098 63.130 63.200 0.047 0.000 0.832 145 S HN 0.616 nan 8.310 nan 0.000 0.486 146 S N 1.090 116.805 115.700 0.025 0.000 2.593 146 S HA 0.456 4.926 4.470 0.000 0.000 0.269 146 S C -0.265 174.346 174.600 0.019 0.000 1.334 146 S CA -0.450 57.723 58.200 -0.045 0.000 1.015 146 S CB 1.410 64.435 63.200 -0.292 0.000 0.912 146 S HN 0.268 nan 8.310 nan 0.000 0.541 147 V N 1.420 121.291 119.914 -0.071 0.000 2.628 147 V HA 0.439 4.559 4.120 0.000 0.000 0.306 147 V C -0.010 175.925 176.094 -0.265 0.000 1.045 147 V CA -0.801 61.404 62.300 -0.158 0.000 0.905 147 V CB 1.746 33.411 31.823 -0.263 0.000 0.997 147 V HN 0.893 nan 8.190 nan 0.000 0.436 148 E N 2.463 122.552 120.200 -0.185 0.000 2.175 148 E HA 0.458 4.808 4.350 0.000 0.000 0.278 148 E C -1.844 174.554 176.600 -0.335 0.000 0.969 148 E CA -0.524 55.804 56.400 -0.119 0.000 0.796 148 E CB 1.058 30.788 29.700 0.051 0.000 1.104 148 E HN 0.612 nan 8.360 nan 0.000 0.395 149 Y N 3.652 123.994 120.300 0.070 0.000 2.341 149 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 149 Y C 0.011 175.805 175.900 -0.176 0.000 1.014 149 Y CA -0.849 57.261 58.100 0.017 0.000 1.111 149 Y CB 1.243 39.789 38.460 0.143 0.000 1.194 149 Y HN 0.386 nan 8.280 nan 0.000 0.462 150 I N 4.326 124.854 120.570 -0.071 0.000 2.410 150 I HA 0.324 4.494 4.170 0.000 0.000 0.286 150 I C -0.728 175.275 176.117 -0.190 0.000 1.009 150 I CA -0.676 60.386 61.300 -0.396 0.000 1.111 150 I CB 1.095 38.857 38.000 -0.397 0.000 1.262 150 I HN 0.589 nan 8.210 nan 0.000 0.443 151 N N 5.363 123.933 118.700 -0.217 0.000 2.430 151 N HA 0.175 4.915 4.740 0.000 0.000 0.292 151 N C -0.646 174.765 175.510 -0.165 0.000 1.051 151 N CA -0.564 52.450 53.050 -0.060 0.000 0.917 151 N CB 2.011 40.567 38.487 0.115 0.000 1.164 151 N HN 0.615 nan 8.380 nan 0.000 0.484 152 N N 1.497 120.150 118.700 -0.079 0.000 2.492 152 N HA -0.045 4.695 4.740 0.000 0.000 0.262 152 N C 0.658 176.176 175.510 0.013 0.000 1.202 152 N CA 0.100 53.113 53.050 -0.062 0.000 0.926 152 N CB 0.785 39.248 38.487 -0.039 0.000 1.078 152 N HN 0.587 nan 8.380 nan 0.000 0.454 153 W N 2.197 123.532 121.300 0.059 0.000 2.358 153 W HA -0.163 4.498 4.660 0.002 0.000 0.303 153 W C 2.265 178.796 176.519 0.020 0.000 1.208 153 W CA 0.678 58.055 57.345 0.053 0.000 1.274 153 W CB 0.093 29.583 29.460 0.050 0.000 1.138 153 W HN 0.693 nan 8.180 nan 0.000 0.515 154 E N -0.112 120.244 120.200 0.260 0.000 2.107 154 E HA -0.196 4.154 4.350 0.000 0.000 0.191 154 E C 2.095 178.770 176.600 0.125 0.000 0.982 154 E CA 1.243 57.736 56.400 0.155 0.000 0.809 154 E CB -0.288 29.473 29.700 0.102 0.000 0.756 154 E HN 0.095 nan 8.360 nan 0.000 0.459 155 Q N -0.223 119.647 119.800 0.117 0.000 2.224 155 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 155 Q C 2.038 178.175 176.000 0.229 0.000 0.970 155 Q CA 1.252 57.132 55.803 0.129 0.000 0.865 155 Q CB -0.323 28.457 28.738 0.069 0.000 0.922 155 Q HN 0.389 nan 8.270 nan 0.000 0.445 156 A N 1.187 124.116 122.820 0.181 0.000 2.121 156 A HA -0.148 4.172 4.320 0.000 0.000 0.218 156 A C 1.917 179.483 177.584 -0.031 0.000 1.154 156 A CA 0.940 53.017 52.037 0.066 0.000 0.679 156 A CB -0.245 18.720 19.000 -0.058 0.000 0.795 156 A HN 0.247 nan 8.150 nan 0.000 0.458 157 K N -0.107 120.318 120.400 0.041 0.000 2.280 157 K HA -0.034 4.286 4.320 0.000 0.000 0.202 157 K C 1.909 178.507 176.600 -0.004 0.000 1.047 157 K CA 0.890 57.178 56.287 0.002 0.000 0.942 157 K CB -0.232 32.285 32.500 0.028 0.000 0.739 157 K HN 0.458 nan 8.250 nan 0.000 0.457 158 A N 1.088 123.941 122.820 0.054 0.000 2.119 158 A HA 0.017 4.338 4.320 0.000 0.000 0.217 158 A C 0.812 178.400 177.584 0.006 0.000 1.153 158 A CA 0.277 52.360 52.037 0.077 0.000 0.692 158 A CB -0.298 18.818 19.000 0.193 0.000 0.799 158 A HN 0.134 nan 8.150 nan 0.000 0.458 159 L N 1.317 122.455 121.223 -0.142 0.000 2.490 159 L HA 0.084 4.424 4.340 0.000 0.000 0.274 159 L C 0.165 176.930 176.870 -0.176 0.000 1.201 159 L CA -0.252 54.415 54.840 -0.289 0.000 0.869 159 L CB 0.854 42.639 42.059 -0.456 0.000 1.123 159 L HN 0.095 nan 8.230 nan 0.000 0.484 160 S N 2.132 117.742 115.700 -0.150 0.000 2.525 160 S HA 0.497 4.967 4.470 0.000 0.000 0.278 160 S C -0.285 174.242 174.600 -0.123 0.000 1.234 160 S CA -0.682 57.454 58.200 -0.107 0.000 1.058 160 S CB 1.649 64.807 63.200 -0.071 0.000 0.983 160 S HN 0.297 nan 8.310 nan 0.000 0.495 161 V N 3.558 123.417 119.914 -0.092 0.000 2.409 161 V HA 0.452 4.572 4.120 0.000 0.000 0.291 161 V C -0.111 175.956 176.094 -0.045 0.000 1.020 161 V CA -0.610 61.645 62.300 -0.074 0.000 0.848 161 V CB 1.454 33.236 31.823 -0.069 0.000 0.990 161 V HN 0.841 nan 8.190 nan 0.000 0.430 162 E N 2.637 122.815 120.200 -0.036 0.000 2.277 162 E HA 0.549 4.900 4.350 0.000 0.000 0.266 162 E C -1.229 175.369 176.600 -0.003 0.000 0.901 162 E CA -1.137 55.251 56.400 -0.020 0.000 0.782 162 E CB 2.806 32.491 29.700 -0.024 0.000 1.228 162 E HN 0.483 nan 8.360 nan 0.000 0.424 163 L N 2.223 123.441 121.223 -0.009 0.000 2.367 163 L HA 0.099 4.439 4.340 0.000 0.000 0.275 163 L C 0.746 177.606 176.870 -0.016 0.000 1.129 163 L CA 0.617 55.445 54.840 -0.020 0.000 0.839 163 L CB 0.875 42.911 42.059 -0.040 0.000 1.133 163 L HN 0.591 nan 8.230 nan 0.000 0.453 164 E N 4.407 124.591 120.200 -0.026 0.000 2.110 164 E HA 0.325 4.676 4.350 0.000 0.000 0.193 164 E C -0.375 176.138 176.600 -0.145 0.000 0.950 164 E CA 0.776 57.162 56.400 -0.024 0.000 0.840 164 E CB 0.302 30.031 29.700 0.049 0.000 0.809 164 E HN 0.595 nan 8.360 nan 0.000 0.465 165 I N 0.182 120.566 120.570 -0.310 0.000 2.787 165 I HA 0.316 4.486 4.170 0.000 0.000 0.294 165 I C -1.967 173.790 176.117 -0.599 0.000 1.365 165 I CA -0.806 60.200 61.300 -0.490 0.000 1.029 165 I CB 1.834 39.350 38.000 -0.805 0.000 1.313 165 I HN -0.092 nan 8.210 nan 0.000 0.431 166 N N 6.041 124.474 118.700 -0.445 0.000 2.518 166 N HA 0.287 5.027 4.740 0.000 0.000 0.254 166 N C 0.012 175.363 175.510 -0.265 0.000 0.979 166 N CA -0.382 52.464 53.050 -0.341 0.000 0.930 166 N CB 0.731 39.129 38.487 -0.149 0.000 1.152 166 N HN 0.495 nan 8.380 nan 0.000 0.505 167 F N 1.636 121.534 119.950 -0.085 0.000 2.216 167 F HA -0.016 4.511 4.527 0.000 0.000 0.300 167 F C 1.971 177.754 175.800 -0.029 0.000 1.085 167 F CA 0.918 58.874 58.000 -0.073 0.000 1.326 167 F CB -0.017 38.939 39.000 -0.073 0.000 1.027 167 F HN 0.550 nan 8.300 nan 0.000 0.497 168 E N -0.651 119.630 120.200 0.134 0.000 2.208 168 E HA -0.124 4.226 4.350 0.000 0.000 0.193 168 E C 2.021 178.655 176.600 0.057 0.000 0.988 168 E CA 1.452 57.906 56.400 0.090 0.000 0.828 168 E CB -0.355 29.385 29.700 0.066 0.000 0.763 168 E HN 0.319 nan 8.360 nan 0.000 0.478 169 T N 1.193 115.766 114.554 0.032 0.000 2.881 169 T HA -0.092 4.258 4.350 0.000 0.000 0.270 169 T C 1.606 176.326 174.700 0.033 0.000 1.068 169 T CA 0.672 62.783 62.100 0.019 0.000 1.131 169 T CB -0.012 68.851 68.868 -0.008 0.000 0.871 169 T HN 0.028 nan 8.240 nan 0.000 0.479 170 R N 0.862 121.395 120.500 0.054 0.000 2.193 170 R HA 0.074 4.414 4.340 0.000 0.000 0.229 170 R C 1.985 178.322 176.300 0.061 0.000 1.110 170 R CA 0.609 56.749 56.100 0.066 0.000 0.988 170 R CB -1.326 29.034 30.300 0.101 0.000 0.871 170 R HN 0.527 nan 8.270 nan 0.000 0.458 171 G N 1.799 110.634 108.800 0.058 0.000 2.283 171 G HA2 -0.331 3.629 3.960 0.000 0.000 0.280 171 G HA3 -0.331 3.629 3.960 0.000 0.000 0.280 171 G C -0.101 174.831 174.900 0.053 0.000 1.029 171 G CA 0.666 45.796 45.100 0.051 0.000 0.840 171 G HN 0.311 nan 8.290 nan 0.000 0.505 172 K N -0.725 119.713 120.400 0.062 0.000 2.132 172 K HA 0.542 4.862 4.320 0.000 0.000 0.241 172 K C 0.701 177.331 176.600 0.051 0.000 1.000 172 K CA -1.060 55.263 56.287 0.060 0.000 0.911 172 K CB 0.758 33.302 32.500 0.073 0.000 1.093 172 K HN 0.024 nan 8.250 nan 0.000 0.460 173 R N 0.461 120.987 120.500 0.043 0.000 2.582 173 R HA 0.178 4.518 4.340 0.000 0.000 0.271 173 R C 0.938 177.247 176.300 0.016 0.000 1.078 173 R CA 0.574 56.691 56.100 0.028 0.000 1.127 173 R CB 0.242 30.548 30.300 0.010 0.000 1.038 173 R HN 0.936 nan 8.270 nan 0.000 0.500 174 G N 2.093 110.899 108.800 0.011 0.000 2.672 174 G HA2 -0.382 3.578 3.960 0.000 0.000 0.324 174 G HA3 -0.382 3.578 3.960 0.000 0.000 0.324 174 G C 0.164 175.066 174.900 0.003 0.000 1.286 174 G CA 0.556 45.656 45.100 -0.000 0.000 1.004 174 G HN 0.628 nan 8.290 nan 0.000 0.548 175 Q N 0.551 120.352 119.800 0.001 0.000 2.189 175 Q HA 0.225 4.565 4.340 0.000 0.000 0.221 175 Q C 1.105 177.124 176.000 0.032 0.000 0.848 175 Q CA 0.045 55.850 55.803 0.003 0.000 1.007 175 Q CB 0.477 29.259 28.738 0.074 0.000 1.116 175 Q HN 0.547 nan 8.270 nan 0.000 0.481 176 D N 1.255 121.672 120.400 0.028 0.000 2.117 176 D HA -0.164 4.476 4.640 0.000 0.000 0.197 176 D C 1.785 178.133 176.300 0.081 0.000 0.987 176 D CA 1.395 55.439 54.000 0.074 0.000 0.829 176 D CB 0.097 40.952 40.800 0.091 0.000 0.961 176 D HN 0.351 nan 8.370 nan 0.000 0.460 177 A N 0.615 123.452 122.820 0.029 0.000 1.898 177 A HA -0.142 4.178 4.320 0.000 0.000 0.216 177 A C 2.169 179.684 177.584 -0.116 0.000 1.181 177 A CA 1.495 53.565 52.037 0.054 0.000 0.620 177 A CB -0.634 18.447 19.000 0.135 0.000 0.819 177 A HN 0.231 nan 8.150 nan 0.000 0.442 178 M N -1.694 117.583 119.600 -0.538 0.000 2.080 178 M HA -0.219 4.262 4.480 0.000 0.000 0.260 178 M C 1.991 178.023 176.300 -0.447 0.000 1.068 178 M CA 2.040 56.736 55.300 -1.006 0.000 1.109 178 M CB -0.295 31.656 32.600 -1.081 0.000 1.342 178 M HN 0.484 nan 8.290 nan 0.000 0.405 179 Y N 0.238 120.453 120.300 -0.141 0.000 2.293 179 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 179 Y C 2.421 178.350 175.900 0.049 0.000 1.137 179 Y CA 1.848 59.926 58.100 -0.036 0.000 1.202 179 Y CB -0.554 37.877 38.460 -0.048 0.000 0.990 179 Y HN 0.434 nan 8.280 nan 0.000 0.537 180 E N -0.705 119.623 120.200 0.213 0.000 2.077 180 E HA -0.291 4.059 4.350 0.000 0.000 0.193 180 E C 1.953 178.674 176.600 0.202 0.000 0.989 180 E CA 1.252 57.775 56.400 0.204 0.000 0.800 180 E CB -0.396 29.422 29.700 0.196 0.000 0.746 180 E HN 0.512 nan 8.360 nan 0.000 0.452 181 Y N 0.894 121.257 120.300 0.106 0.000 2.097 181 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 181 Y C 2.151 178.124 175.900 0.123 0.000 1.152 181 Y CA 2.140 60.352 58.100 0.188 0.000 1.136 181 Y CB -0.287 38.378 38.460 0.340 0.000 0.975 181 Y HN 0.058 nan 8.280 nan 0.000 0.498 182 M N -0.545 119.097 119.600 0.070 0.000 2.202 182 M HA -0.230 4.251 4.480 0.000 0.000 0.262 182 M C 2.296 178.414 176.300 -0.303 0.000 1.063 182 M CA 1.640 56.854 55.300 -0.144 0.000 1.097 182 M CB -0.449 32.142 32.600 -0.014 0.000 1.382 182 M HN 0.420 nan 8.290 nan 0.000 0.413 183 A N -0.101 122.648 122.820 -0.119 0.000 2.067 183 A HA -0.161 4.159 4.320 0.000 0.000 0.219 183 A C 1.924 179.384 177.584 -0.206 0.000 1.158 183 A CA 1.115 53.087 52.037 -0.108 0.000 0.661 183 A CB -0.537 18.471 19.000 0.015 0.000 0.801 183 A HN 0.577 nan 8.150 nan 0.000 0.452 184 Q N -0.295 119.341 119.800 -0.273 0.000 2.234 184 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 184 Q C 2.324 178.072 176.000 -0.421 0.000 0.980 184 Q CA 1.146 56.791 55.803 -0.263 0.000 0.869 184 Q CB -0.499 28.145 28.738 -0.157 0.000 0.912 184 Q HN 0.707 nan 8.270 nan 0.000 0.436 185 A N 0.639 122.954 122.820 -0.843 0.000 1.873 185 A HA -0.291 4.029 4.320 0.000 0.000 0.218 185 A C 2.329 179.738 177.584 -0.293 0.000 1.193 185 A CA 1.710 53.304 52.037 -0.739 0.000 0.629 185 A CB -1.335 17.201 19.000 -0.773 0.000 0.826 185 A HN 0.582 nan 8.150 nan 0.000 0.447 186 c N -1.635 116.830 118.600 -0.226 0.000 2.489 186 c HA 0.470 5.040 4.570 0.000 0.000 0.279 186 c C 1.583 175.619 174.090 -0.090 0.000 1.266 186 c CA 0.871 57.126 56.329 -0.122 0.000 1.707 186 c CB -1.018 41.436 42.510 -0.094 0.000 2.059 186 c HN 0.768 nan 8.230 nan 0.000 0.481 202 I N 3.187 123.703 120.570 -0.090 0.000 2.312 202 I HA 0.404 4.574 4.170 0.000 0.000 0.290 202 I C 0.233 176.311 176.117 -0.066 0.000 1.008 202 I CA 0.471 61.684 61.300 -0.145 0.000 1.226 202 I CB 0.855 38.661 38.000 -0.323 0.000 1.371 202 I HN 0.818 nan 8.210 nan 0.000 0.468 203 N N 7.702 126.364 118.700 -0.064 0.000 2.726 203 N HA 0.313 5.053 4.740 0.000 0.000 0.253 203 N C -1.017 174.464 175.510 -0.049 0.000 1.530 203 N CA -0.342 52.708 53.050 0.001 0.000 0.772 203 N CB 0.926 39.415 38.487 0.004 0.000 1.220 203 N HN 0.471 nan 8.380 nan 0.000 0.508 204 L N 0.404 121.564 121.223 -0.105 0.000 2.436 204 L HA 0.212 4.552 4.340 0.000 0.000 0.265 204 L C 0.616 177.265 176.870 -0.369 0.000 1.168 204 L CA -0.305 54.319 54.840 -0.361 0.000 0.815 204 L CB 0.532 42.156 42.059 -0.724 0.000 1.109 204 L HN 0.349 nan 8.230 nan 0.000 0.462 205 D N 0.949 121.133 120.400 -0.360 0.000 2.365 205 D HA 0.044 4.685 4.640 0.000 0.000 0.237 205 D C 0.303 176.424 176.300 -0.298 0.000 1.190 205 D CA -0.139 53.733 54.000 -0.212 0.000 0.867 205 D CB 0.635 41.357 40.800 -0.129 0.000 1.050 205 D HN 0.327 nan 8.370 nan 0.000 0.491 206 W N 2.248 123.521 121.300 -0.045 0.000 2.584 206 W HA -0.021 4.640 4.660 0.001 0.000 0.264 206 W C 1.792 178.264 176.519 -0.078 0.000 1.264 206 W CA -0.256 57.043 57.345 -0.077 0.000 1.306 206 W CB 0.389 29.805 29.460 -0.073 0.000 1.110 206 W HN 0.371 nan 8.180 nan 0.000 0.606 207 D N -0.076 120.385 120.400 0.100 0.000 2.097 207 D HA -0.154 4.486 4.640 0.000 0.000 0.197 207 D C 2.274 178.566 176.300 -0.014 0.000 0.984 207 D CA 1.395 55.419 54.000 0.040 0.000 0.826 207 D CB -0.580 40.239 40.800 0.032 0.000 0.973 207 D HN -0.012 nan 8.370 nan 0.000 0.460 208 V N 1.202 121.083 119.914 -0.055 0.000 2.407 208 V HA -0.192 3.928 4.120 0.000 0.000 0.248 208 V C 2.483 178.509 176.094 -0.114 0.000 1.055 208 V CA 0.999 63.246 62.300 -0.088 0.000 1.049 208 V CB -0.247 31.507 31.823 -0.115 0.000 0.662 208 V HN 0.174 nan 8.190 nan 0.000 0.455 209 I N -0.764 119.711 120.570 -0.159 0.000 2.315 209 I HA -0.197 3.973 4.170 0.000 0.000 0.248 209 I C 2.731 178.798 176.117 -0.084 0.000 1.117 209 I CA 1.313 62.505 61.300 -0.180 0.000 1.404 209 I CB -0.354 37.446 38.000 -0.334 0.000 1.071 209 I HN 0.189 nan 8.210 nan 0.000 0.419 210 R N 0.513 120.997 120.500 -0.028 0.000 2.080 210 R HA -0.237 4.103 4.340 0.000 0.000 0.236 210 R C 2.033 178.305 176.300 -0.047 0.000 1.137 210 R CA 2.245 58.325 56.100 -0.032 0.000 0.943 210 R CB -0.458 29.828 30.300 -0.024 0.000 0.846 210 R HN 0.333 nan 8.270 nan 0.000 0.431 211 D N 0.482 120.856 120.400 -0.044 0.000 2.097 211 D HA -0.146 4.495 4.640 0.000 0.000 0.195 211 D C 1.509 177.779 176.300 -0.051 0.000 0.989 211 D CA 1.465 55.440 54.000 -0.041 0.000 0.827 211 D CB 0.129 40.908 40.800 -0.036 0.000 0.966 211 D HN 0.048 nan 8.370 nan 0.000 0.456 212 K N -0.705 119.654 120.400 -0.068 0.000 2.103 212 K HA -0.105 4.215 4.320 0.000 0.000 0.207 212 K C 2.140 178.697 176.600 -0.073 0.000 1.048 212 K CA 1.578 57.818 56.287 -0.078 0.000 0.930 212 K CB -0.189 32.249 32.500 -0.103 0.000 0.716 212 K HN 0.205 nan 8.250 nan 0.000 0.444 213 T N 1.341 115.855 114.554 -0.068 0.000 2.777 213 T HA -0.102 4.248 4.350 0.000 0.000 0.266 213 T C 1.663 176.342 174.700 -0.035 0.000 1.040 213 T CA 1.190 63.260 62.100 -0.051 0.000 1.141 213 T CB -0.029 68.813 68.868 -0.043 0.000 0.868 213 T HN 0.247 nan 8.240 nan 0.000 0.444 214 K N 0.703 121.084 120.400 -0.032 0.000 2.057 214 K HA -0.055 4.265 4.320 0.000 0.000 0.207 214 K C 2.540 179.128 176.600 -0.019 0.000 1.049 214 K CA 1.419 57.697 56.287 -0.016 0.000 0.931 214 K CB -0.336 32.157 32.500 -0.012 0.000 0.714 214 K HN 0.238 nan 8.250 nan 0.000 0.440 215 T N 1.300 115.836 114.554 -0.031 0.000 2.867 215 T HA -0.092 4.258 4.350 0.000 0.000 0.268 215 T C 1.672 176.341 174.700 -0.052 0.000 1.057 215 T CA 1.239 63.319 62.100 -0.034 0.000 1.136 215 T CB 0.001 68.846 68.868 -0.038 0.000 0.874 215 T HN 0.205 nan 8.240 nan 0.000 0.466 216 K N 0.433 120.791 120.400 -0.070 0.000 2.116 216 K HA 0.174 4.495 4.320 0.000 0.000 0.203 216 K C 2.145 178.683 176.600 -0.103 0.000 1.052 216 K CA 0.654 56.872 56.287 -0.115 0.000 0.952 216 K CB -0.161 32.263 32.500 -0.127 0.000 0.729 216 K HN 0.274 nan 8.250 nan 0.000 0.446 217 I N 0.805 121.347 120.570 -0.046 0.000 2.076 217 I HA -0.351 3.819 4.170 0.000 0.000 0.237 217 I C 2.605 178.724 176.117 0.002 0.000 1.059 217 I CA 1.587 62.883 61.300 -0.007 0.000 1.317 217 I CB -0.420 37.595 38.000 0.026 0.000 1.037 217 I HN 0.211 nan 8.210 nan 0.000 0.398 218 E N 0.515 120.719 120.200 0.008 0.000 2.086 218 E HA -0.270 4.080 4.350 0.000 0.000 0.200 218 E C 2.255 178.870 176.600 0.025 0.000 1.012 218 E CA 1.940 58.354 56.400 0.023 0.000 0.812 218 E CB -0.470 29.241 29.700 0.020 0.000 0.743 218 E HN 0.554 nan 8.360 nan 0.000 0.453 219 S N -0.098 115.596 115.700 -0.010 0.000 2.374 219 S HA -0.108 4.362 4.470 0.000 0.000 0.227 219 S C 1.968 176.592 174.600 0.041 0.000 1.037 219 S CA 1.664 59.864 58.200 -0.001 0.000 1.024 219 S CB -0.393 62.751 63.200 -0.093 0.000 0.861 219 S HN 0.433 nan 8.310 nan 0.000 0.456 220 L N 0.839 122.020 121.223 -0.069 0.000 2.156 220 L HA -0.009 4.331 4.340 0.000 0.000 0.208 220 L C 2.216 179.164 176.870 0.130 0.000 1.095 220 L CA 1.005 55.831 54.840 -0.024 0.000 0.770 220 L CB -0.345 41.648 42.059 -0.110 0.000 0.914 220 L HN 0.185 nan 8.230 nan 0.000 0.439 221 K N 0.082 120.547 120.400 0.108 0.000 2.362 221 K HA -0.140 4.180 4.320 0.000 0.000 0.200 221 K C 1.397 178.072 176.600 0.125 0.000 1.046 221 K CA 0.913 57.276 56.287 0.127 0.000 0.952 221 K CB 0.006 32.568 32.500 0.103 0.000 0.753 221 K HN 0.321 nan 8.250 nan 0.000 0.466 222 E N 0.007 120.287 120.200 0.134 0.000 2.465 222 E HA -0.023 4.327 4.350 0.000 0.000 0.191 222 E C -0.481 176.205 176.600 0.143 0.000 1.053 222 E CA -0.147 56.323 56.400 0.116 0.000 0.869 222 E CB 0.220 29.979 29.700 0.098 0.000 0.977 222 E HN 0.194 nan 8.360 nan 0.000 0.483 223 H N -0.639 118.471 119.070 0.066 0.000 2.690 223 H HA 0.191 4.747 4.556 0.000 0.000 0.314 223 H C 1.303 176.618 175.328 -0.021 0.000 1.069 223 H CA 0.162 56.215 56.048 0.008 0.000 1.436 223 H CB 1.070 30.862 29.762 0.050 0.000 1.462 223 H HN 0.114 nan 8.280 nan 0.000 0.511 224 G N 5.302 113.894 108.800 -0.346 0.000 2.672 224 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 224 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 224 G C -0.783 173.970 174.900 -0.246 0.000 1.238 224 G CA 0.762 45.700 45.100 -0.269 0.000 0.791 224 G HN 0.583 nan 8.290 nan 0.000 0.606 225 P HA 0.022 nan 4.420 nan 0.000 0.220 225 P C 1.777 179.017 177.300 -0.100 0.000 1.148 225 P CA 0.678 63.653 63.100 -0.207 0.000 0.803 225 P CB 0.003 31.571 31.700 -0.220 0.000 0.782 226 I N 0.252 120.796 120.570 -0.042 0.000 2.206 226 I HA -0.210 3.960 4.170 0.000 0.000 0.239 226 I C 2.354 178.484 176.117 0.021 0.000 1.078 226 I CA 1.390 62.658 61.300 -0.052 0.000 1.367 226 I CB -0.533 37.468 38.000 0.003 0.000 1.078 226 I HN -0.076 nan 8.210 nan 0.000 0.413 227 K N 0.284 120.721 120.400 0.061 0.000 2.280 227 K HA -0.131 4.189 4.320 0.000 0.000 0.202 227 K C 1.601 178.249 176.600 0.080 0.000 1.047 227 K CA 1.384 57.729 56.287 0.096 0.000 0.942 227 K CB -0.390 32.156 32.500 0.077 0.000 0.739 227 K HN 0.237 nan 8.250 nan 0.000 0.457 228 N N 1.754 120.475 118.700 0.034 0.000 2.171 228 N HA -0.126 4.614 4.740 0.000 0.000 0.184 228 N C 1.592 177.154 175.510 0.087 0.000 1.021 228 N CA 1.273 54.346 53.050 0.039 0.000 0.854 228 N CB -0.149 38.337 38.487 -0.002 0.000 0.994 228 N HN 0.245 nan 8.380 nan 0.000 0.426 229 K N 1.135 121.587 120.400 0.087 0.000 2.063 229 K HA -0.018 4.302 4.320 0.000 0.000 0.208 229 K C 1.943 178.751 176.600 0.347 0.000 1.048 229 K CA 1.196 57.583 56.287 0.166 0.000 0.928 229 K CB -0.180 32.353 32.500 0.055 0.000 0.713 229 K HN 0.123 nan 8.250 nan 0.000 0.442 230 M N -0.092 119.716 119.600 0.345 0.000 2.073 230 M HA -0.206 4.274 4.480 0.000 0.000 0.258 230 M C 2.175 178.611 176.300 0.227 0.000 1.070 230 M CA 2.076 57.600 55.300 0.374 0.000 1.103 230 M CB -0.511 32.269 32.600 0.300 0.000 1.321 230 M HN 0.066 nan 8.290 nan 0.000 0.405 231 S N 0.217 116.009 115.700 0.154 0.000 2.420 231 S HA -0.178 4.292 4.470 0.000 0.000 0.237 231 S C 1.554 176.202 174.600 0.081 0.000 1.023 231 S CA 1.375 59.630 58.200 0.093 0.000 0.991 231 S CB -0.482 62.759 63.200 0.069 0.000 0.792 231 S HN 0.506 nan 8.310 nan 0.000 0.488 232 E N 0.949 121.229 120.200 0.134 0.000 2.481 232 E HA 0.088 4.438 4.350 0.000 0.000 0.195 232 E C 0.641 177.238 176.600 -0.006 0.000 1.047 232 E CA -0.185 56.279 56.400 0.107 0.000 0.867 232 E CB 0.170 29.985 29.700 0.191 0.000 0.858 232 E HN 0.255 nan 8.360 nan 0.000 0.513 233 S N 1.172 116.808 115.700 -0.107 0.000 2.562 233 S HA 0.044 4.515 4.470 0.000 0.000 0.281 233 S C -1.620 172.802 174.600 -0.296 0.000 1.333 233 S CA -1.445 56.435 58.200 -0.533 0.000 1.052 233 S CB 0.776 63.648 63.200 -0.546 0.000 0.884 233 S HN -0.137 nan 8.310 nan 0.000 0.506 234 P HA -0.060 nan 4.420 nan 0.000 0.219 234 P C 0.295 177.518 177.300 -0.128 0.000 1.146 234 P CA 0.904 63.904 63.100 -0.167 0.000 0.808 234 P CB -0.449 31.160 31.700 -0.150 0.000 0.779 235 N N -1.482 117.124 118.700 -0.156 0.000 2.721 235 N HA -0.229 4.511 4.740 0.000 0.000 0.249 235 N C -0.592 174.876 175.510 -0.070 0.000 1.072 235 N CA 0.998 53.990 53.050 -0.097 0.000 0.710 235 N CB -0.833 37.615 38.487 -0.064 0.000 0.993 235 N HN 0.336 nan 8.380 nan 0.000 0.547 236 K N -3.445 116.909 120.400 -0.077 0.000 2.607 236 K HA 0.400 4.720 4.320 0.000 0.000 0.287 236 K C -0.928 175.639 176.600 -0.054 0.000 0.996 236 K CA -0.848 55.406 56.287 -0.055 0.000 0.876 236 K CB 0.545 33.017 32.500 -0.047 0.000 1.496 236 K HN -0.134 nan 8.250 nan 0.000 0.415 237 T N 1.618 116.147 114.554 -0.042 0.000 2.792 237 T HA 0.342 4.692 4.350 0.000 0.000 0.286 237 T C 0.083 174.762 174.700 -0.035 0.000 0.970 237 T CA 0.082 62.160 62.100 -0.037 0.000 1.187 237 T CB -0.531 68.318 68.868 -0.032 0.000 0.915 237 T HN 0.579 nan 8.240 nan 0.000 0.529 238 V N 1.070 120.964 119.914 -0.033 0.000 3.126 238 V HA 0.870 4.991 4.120 0.000 0.000 0.314 238 V C 0.302 176.389 176.094 -0.013 0.000 1.138 238 V CA -1.333 60.952 62.300 -0.025 0.000 1.034 238 V CB 1.819 33.624 31.823 -0.030 0.000 1.075 238 V HN 0.816 nan 8.190 nan 0.000 0.442 239 S N -0.337 115.361 115.700 -0.003 0.000 2.589 239 S HA 0.155 4.625 4.470 0.000 0.000 0.265 239 S C 1.023 175.633 174.600 0.017 0.000 1.342 239 S CA 0.674 58.878 58.200 0.007 0.000 1.005 239 S CB 0.691 63.899 63.200 0.013 0.000 0.909 239 S HN 1.119 nan 8.310 nan 0.000 0.555 240 E N 0.792 121.006 120.200 0.024 0.000 2.130 240 E HA -0.273 4.077 4.350 0.000 0.000 0.196 240 E C 1.406 178.029 176.600 0.039 0.000 0.998 240 E CA 1.815 58.233 56.400 0.030 0.000 0.806 240 E CB -0.199 29.522 29.700 0.035 0.000 0.738 240 E HN 0.795 nan 8.360 nan 0.000 0.459 241 E N 0.743 120.967 120.200 0.039 0.000 2.031 241 E HA -0.149 4.201 4.350 0.000 0.000 0.193 241 E C 2.022 178.654 176.600 0.053 0.000 0.994 241 E CA 1.381 57.807 56.400 0.043 0.000 0.800 241 E CB -0.071 29.652 29.700 0.038 0.000 0.752 241 E HN 0.180 nan 8.360 nan 0.000 0.447 242 K N 0.164 120.592 120.400 0.047 0.000 2.063 242 K HA -0.123 4.198 4.320 0.000 0.000 0.208 242 K C 2.117 178.770 176.600 0.089 0.000 1.048 242 K CA 1.251 57.573 56.287 0.058 0.000 0.928 242 K CB -0.228 32.290 32.500 0.031 0.000 0.713 242 K HN 0.135 nan 8.250 nan 0.000 0.442 243 A N 1.647 124.509 122.820 0.070 0.000 1.858 243 A HA -0.229 4.091 4.320 0.000 0.000 0.216 243 A C 2.052 179.717 177.584 0.135 0.000 1.190 243 A CA 1.695 53.788 52.037 0.095 0.000 0.617 243 A CB -0.434 18.596 19.000 0.049 0.000 0.827 243 A HN 0.203 nan 8.150 nan 0.000 0.443 244 K N -0.963 119.493 120.400 0.094 0.000 2.097 244 K HA -0.249 4.071 4.320 0.000 0.000 0.206 244 K C 2.320 178.978 176.600 0.096 0.000 1.049 244 K CA 1.824 58.163 56.287 0.087 0.000 0.933 244 K CB -0.124 32.414 32.500 0.063 0.000 0.717 244 K HN 0.452 nan 8.250 nan 0.000 0.442 245 Q N 0.091 119.954 119.800 0.104 0.000 2.050 245 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 245 Q C 1.897 177.978 176.000 0.135 0.000 0.980 245 Q CA 1.921 57.787 55.803 0.104 0.000 0.840 245 Q CB -0.688 28.110 28.738 0.099 0.000 0.898 245 Q HN 0.467 nan 8.270 nan 0.000 0.424 246 Y N 0.112 120.450 120.300 0.064 0.000 2.165 246 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 246 Y C 1.680 177.657 175.900 0.128 0.000 1.155 246 Y CA 1.849 60.000 58.100 0.085 0.000 1.164 246 Y CB -0.248 38.248 38.460 0.060 0.000 0.978 246 Y HN 0.176 nan 8.280 nan 0.000 0.513 247 L N -0.002 121.229 121.223 0.014 0.000 2.093 247 L HA -0.168 4.172 4.340 0.000 0.000 0.208 247 L C 2.340 179.236 176.870 0.043 0.000 1.085 247 L CA 1.552 56.367 54.840 -0.041 0.000 0.755 247 L CB -0.546 41.550 42.059 0.062 0.000 0.904 247 L HN 0.266 nan 8.230 nan 0.000 0.435 248 E N 0.231 120.461 120.200 0.050 0.000 2.077 248 E HA -0.243 4.107 4.350 0.000 0.000 0.193 248 E C 2.045 178.689 176.600 0.072 0.000 0.989 248 E CA 1.306 57.739 56.400 0.055 0.000 0.800 248 E CB -0.059 29.661 29.700 0.034 0.000 0.746 248 E HN 0.537 nan 8.360 nan 0.000 0.452 249 E N 0.302 120.515 120.200 0.022 0.000 2.077 249 E HA -0.190 4.161 4.350 0.000 0.000 0.193 249 E C 1.822 178.415 176.600 -0.012 0.000 0.989 249 E CA 0.883 57.284 56.400 0.003 0.000 0.800 249 E CB -0.209 29.487 29.700 -0.007 0.000 0.746 249 E HN 0.179 nan 8.360 nan 0.000 0.452 250 F N 1.447 121.246 119.950 -0.252 0.000 2.126 250 F HA -0.278 4.250 4.527 0.000 0.000 0.299 250 F C 2.439 178.199 175.800 -0.067 0.000 1.096 250 F CA 1.897 59.763 58.000 -0.223 0.000 1.255 250 F CB -0.152 38.629 39.000 -0.365 0.000 0.997 250 F HN 0.154 nan 8.300 nan 0.000 0.479 251 H N 0.322 119.449 119.070 0.095 0.000 2.326 251 H HA -0.184 4.372 4.556 0.000 0.000 0.301 251 H C 2.218 177.496 175.328 -0.083 0.000 1.081 251 H CA 2.062 58.117 56.048 0.011 0.000 1.334 251 H CB -0.610 29.158 29.762 0.009 0.000 1.385 251 H HN 0.453 nan 8.280 nan 0.000 0.504 252 Q N -0.124 119.740 119.800 0.107 0.000 2.112 252 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 252 Q C 2.049 177.992 176.000 -0.095 0.000 0.987 252 Q CA 2.270 58.087 55.803 0.023 0.000 0.858 252 Q CB 0.140 28.908 28.738 0.051 0.000 0.905 252 Q HN 0.453 nan 8.270 nan 0.000 0.420 253 T N 0.148 114.624 114.554 -0.130 0.000 2.701 253 T HA -0.081 4.269 4.350 0.000 0.000 0.263 253 T C 1.715 176.304 174.700 -0.185 0.000 1.040 253 T CA 1.285 63.292 62.100 -0.156 0.000 1.147 253 T CB -0.327 68.411 68.868 -0.216 0.000 0.865 253 T HN 0.456 nan 8.240 nan 0.000 0.426 254 A N 1.034 123.669 122.820 -0.308 0.000 1.969 254 A HA 0.039 4.359 4.320 0.000 0.000 0.218 254 A C 2.120 179.556 177.584 -0.247 0.000 1.169 254 A CA 0.984 52.850 52.037 -0.286 0.000 0.635 254 A CB -0.740 18.051 19.000 -0.348 0.000 0.810 254 A HN 0.383 nan 8.150 nan 0.000 0.445 255 L N -0.190 120.841 121.223 -0.320 0.000 2.450 255 L HA -0.061 4.279 4.340 0.000 0.000 0.224 255 L C 1.605 178.372 176.870 -0.172 0.000 1.149 255 L CA 1.425 56.081 54.840 -0.306 0.000 0.816 255 L CB -0.408 41.397 42.059 -0.423 0.000 0.932 255 L HN 0.304 nan 8.230 nan 0.000 0.449 256 E N -1.614 118.511 120.200 -0.126 0.000 2.435 256 E HA -0.053 4.297 4.350 0.000 0.000 0.195 256 E C 0.354 176.907 176.600 -0.078 0.000 1.029 256 E CA 0.096 56.449 56.400 -0.079 0.000 0.865 256 E CB -0.369 29.303 29.700 -0.046 0.000 0.833 256 E HN 0.419 nan 8.360 nan 0.000 0.510 257 H N 1.535 120.454 119.070 -0.251 0.000 2.803 257 H HA 0.034 4.590 4.556 0.000 0.000 0.330 257 H C -1.565 173.618 175.328 -0.241 0.000 1.057 257 H CA -1.883 53.941 56.048 -0.374 0.000 1.458 257 H CB 1.279 30.720 29.762 -0.534 0.000 1.470 257 H HN -0.214 nan 8.280 nan 0.000 0.560 258 P HA -0.221 nan 4.420 nan 0.000 0.218 258 P C 1.072 178.400 177.300 0.046 0.000 1.165 258 P CA 1.660 64.806 63.100 0.077 0.000 0.922 258 P CB 0.319 32.056 31.700 0.062 0.000 0.794 259 E N -1.111 119.110 120.200 0.034 0.000 2.463 259 E HA -0.074 4.276 4.350 0.000 0.000 0.201 259 E C 1.182 177.686 176.600 -0.159 0.000 1.045 259 E CA 0.733 57.063 56.400 -0.117 0.000 0.872 259 E CB -0.299 29.270 29.700 -0.218 0.000 0.797 259 E HN 0.410 nan 8.360 nan 0.000 0.538 260 L N 0.831 121.962 121.223 -0.153 0.000 2.965 260 L HA 0.093 4.433 4.340 0.000 0.000 0.254 260 L C 1.924 178.715 176.870 -0.131 0.000 1.220 260 L CA -0.072 54.669 54.840 -0.164 0.000 1.023 260 L CB 0.163 42.099 42.059 -0.204 0.000 1.355 260 L HN -0.000 nan 8.230 nan 0.000 0.545 261 S N -0.726 114.916 115.700 -0.097 0.000 2.382 261 S HA -0.189 4.282 4.470 0.000 0.000 0.228 261 S C 1.596 176.147 174.600 -0.082 0.000 1.027 261 S CA 1.103 59.257 58.200 -0.078 0.000 0.991 261 S CB -0.021 63.144 63.200 -0.058 0.000 0.823 261 S HN 0.412 nan 8.310 nan 0.000 0.469 262 E N 1.309 121.452 120.200 -0.095 0.000 2.072 262 E HA 0.026 4.376 4.350 0.000 0.000 0.191 262 E C 1.962 178.493 176.600 -0.114 0.000 0.985 262 E CA 0.866 57.208 56.400 -0.098 0.000 0.801 262 E CB -0.520 29.113 29.700 -0.113 0.000 0.750 262 E HN 0.389 nan 8.360 nan 0.000 0.452 263 L N 1.493 122.625 121.223 -0.151 0.000 2.012 263 L HA -0.223 4.118 4.340 0.000 0.000 0.210 263 L C 2.103 178.916 176.870 -0.095 0.000 1.073 263 L CA 1.947 56.688 54.840 -0.165 0.000 0.748 263 L CB -0.418 41.524 42.059 -0.194 0.000 0.891 263 L HN 0.005 nan 8.230 nan 0.000 0.431 264 K N -1.630 118.712 120.400 -0.096 0.000 2.063 264 K HA -0.187 4.133 4.320 0.000 0.000 0.208 264 K C 1.920 178.510 176.600 -0.017 0.000 1.048 264 K CA 1.930 58.181 56.287 -0.062 0.000 0.928 264 K CB -0.212 32.244 32.500 -0.072 0.000 0.713 264 K HN 0.385 nan 8.250 nan 0.000 0.442 265 T N 0.918 115.458 114.554 -0.024 0.000 2.652 265 T HA -0.143 4.207 4.350 0.000 0.000 0.267 265 T C 1.788 176.506 174.700 0.030 0.000 1.039 265 T CA 1.835 63.933 62.100 -0.002 0.000 1.153 265 T CB -0.270 68.591 68.868 -0.013 0.000 0.863 265 T HN 0.333 nan 8.240 nan 0.000 0.428 266 V N -0.067 119.869 119.914 0.038 0.000 2.759 266 V HA -0.081 4.039 4.120 0.000 0.000 0.256 266 V C 2.285 178.503 176.094 0.207 0.000 1.080 266 V CA 1.838 64.200 62.300 0.104 0.000 1.101 266 V CB -1.521 30.351 31.823 0.081 0.000 0.698 266 V HN 0.361 nan 8.190 nan 0.000 0.477 267 T N 1.530 116.186 114.554 0.169 0.000 2.788 267 T HA -0.032 4.318 4.350 0.000 0.000 0.268 267 T C 1.783 176.604 174.700 0.203 0.000 1.044 267 T CA 1.902 64.156 62.100 0.257 0.000 1.139 267 T CB -0.700 68.275 68.868 0.178 0.000 0.867 267 T HN 0.728 nan 8.240 nan 0.000 0.454 268 G N 0.413 109.281 108.800 0.113 0.000 2.484 268 G HA2 -0.120 3.841 3.960 0.000 0.000 0.218 268 G HA3 -0.120 3.841 3.960 0.000 0.000 0.218 268 G C 1.609 176.527 174.900 0.029 0.000 1.130 268 G CA 0.983 46.120 45.100 0.061 0.000 0.784 268 G HN 0.423 nan 8.290 nan 0.000 0.543 269 T N 0.233 114.820 114.554 0.055 0.000 2.881 269 T HA -0.042 4.308 4.350 0.000 0.000 0.270 269 T C 0.823 175.463 174.700 -0.101 0.000 1.068 269 T CA 0.786 62.894 62.100 0.013 0.000 1.131 269 T CB -0.035 68.879 68.868 0.078 0.000 0.871 269 T HN 0.318 nan 8.240 nan 0.000 0.479 270 N N -0.306 118.268 118.700 -0.210 0.000 2.369 270 N HA 0.158 4.898 4.740 0.000 0.000 0.287 270 N C -2.511 172.694 175.510 -0.508 0.000 1.067 270 N CA -1.629 51.103 53.050 -0.530 0.000 0.888 270 N CB 2.476 40.260 38.487 -1.172 0.000 1.616 270 N HN -0.183 nan 8.380 nan 0.000 0.482 271 P HA -0.095 nan 4.420 nan 0.000 0.219 271 P C 1.399 178.554 177.300 -0.242 0.000 1.146 271 P CA 0.774 63.742 63.100 -0.219 0.000 0.808 271 P CB 0.549 32.150 31.700 -0.165 0.000 0.779 272 V N -0.822 118.834 119.914 -0.430 0.000 2.568 272 V HA -0.195 3.926 4.120 0.000 0.000 0.253 272 V C 1.940 178.008 176.094 -0.045 0.000 1.072 272 V CA 1.616 63.728 62.300 -0.314 0.000 1.084 272 V CB -1.431 30.134 31.823 -0.429 0.000 0.676 272 V HN -0.028 nan 8.190 nan 0.000 0.469 273 F N 0.295 120.249 119.950 0.006 0.000 2.765 273 F HA 0.543 5.070 4.527 0.000 0.000 0.302 273 F C 1.345 177.288 175.800 0.238 0.000 1.111 273 F CA -0.806 57.284 58.000 0.151 0.000 1.359 273 F CB -1.382 37.718 39.000 0.167 0.000 1.097 273 F HN 0.032 nan 8.300 nan 0.000 0.577 274 A N 0.478 123.429 122.820 0.218 0.000 2.425 274 A HA 0.453 4.773 4.320 0.000 0.000 0.242 274 A C 1.942 179.540 177.584 0.024 0.000 1.077 274 A CA 0.404 52.508 52.037 0.111 0.000 0.781 274 A CB -0.154 18.860 19.000 0.023 0.000 1.020 274 A HN 0.424 nan 8.150 nan 0.000 0.494 275 G N 0.566 109.165 108.800 -0.335 0.000 2.442 275 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 275 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 275 G C 1.572 176.321 174.900 -0.252 0.000 1.141 275 G CA 1.484 46.040 45.100 -0.907 0.000 0.763 275 G HN 1.323 nan 8.290 nan 0.000 0.554 276 A N 1.118 123.880 122.820 -0.096 0.000 1.948 276 A HA -0.154 4.166 4.320 0.000 0.000 0.220 276 A C 2.288 179.894 177.584 0.037 0.000 1.177 276 A CA 2.046 54.077 52.037 -0.011 0.000 0.636 276 A CB -0.384 18.614 19.000 -0.003 0.000 0.815 276 A HN 0.377 nan 8.150 nan 0.000 0.449 277 N N -1.614 117.117 118.700 0.052 0.000 2.250 277 N HA -0.063 4.677 4.740 0.000 0.000 0.181 277 N C 1.491 177.073 175.510 0.119 0.000 1.017 277 N CA 1.226 54.315 53.050 0.065 0.000 0.866 277 N CB -0.531 37.971 38.487 0.025 0.000 0.985 277 N HN 0.610 nan 8.380 nan 0.000 0.429 278 Y N 1.490 121.809 120.300 0.032 0.000 2.181 278 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 278 Y C 2.388 178.391 175.900 0.173 0.000 1.146 278 Y CA 1.380 59.557 58.100 0.128 0.000 1.164 278 Y CB -0.404 38.130 38.460 0.122 0.000 0.982 278 Y HN 0.052 nan 8.280 nan 0.000 0.515 279 A N -0.276 122.686 122.820 0.237 0.000 1.930 279 A HA -0.091 4.229 4.320 0.000 0.000 0.217 279 A C 2.407 180.075 177.584 0.140 0.000 1.175 279 A CA 1.564 53.701 52.037 0.166 0.000 0.627 279 A CB -1.174 17.887 19.000 0.101 0.000 0.815 279 A HN 0.397 nan 8.150 nan 0.000 0.443 280 A N -1.057 121.842 122.820 0.132 0.000 1.933 280 A HA -0.174 4.146 4.320 0.000 0.000 0.218 280 A C 2.083 179.743 177.584 0.126 0.000 1.175 280 A CA 1.342 53.441 52.037 0.103 0.000 0.628 280 A CB -0.860 18.190 19.000 0.083 0.000 0.814 280 A HN 0.871 nan 8.150 nan 0.000 0.444 281 W N 0.798 122.106 121.300 0.013 0.000 2.354 281 W HA -0.182 4.478 4.660 0.000 0.000 0.315 281 W C 2.272 178.817 176.519 0.043 0.000 1.206 281 W CA 2.116 59.473 57.345 0.021 0.000 1.290 281 W CB -0.499 28.958 29.460 -0.006 0.000 1.152 281 W HN 0.410 nan 8.180 nan 0.000 0.489 282 A N 0.664 123.567 122.820 0.138 0.000 1.908 282 A HA -0.194 4.126 4.320 0.000 0.000 0.218 282 A C 2.149 179.673 177.584 -0.100 0.000 1.181 282 A CA 2.428 54.456 52.037 -0.014 0.000 0.627 282 A CB -1.211 17.839 19.000 0.084 0.000 0.818 282 A HN 0.172 nan 8.150 nan 0.000 0.445 283 V N 0.961 120.851 119.914 -0.039 0.000 2.287 283 V HA -0.268 3.852 4.120 0.000 0.000 0.248 283 V C 2.540 178.576 176.094 -0.097 0.000 1.053 283 V CA 2.287 64.560 62.300 -0.045 0.000 1.027 283 V CB -0.951 30.872 31.823 0.000 0.000 0.646 283 V HN 0.693 nan 8.190 nan 0.000 0.447 284 N N 0.253 118.867 118.700 -0.143 0.000 2.120 284 N HA -0.135 4.605 4.740 0.000 0.000 0.188 284 N C 1.689 177.053 175.510 -0.244 0.000 1.024 284 N CA 1.589 54.532 53.050 -0.179 0.000 0.852 284 N CB -0.308 38.052 38.487 -0.210 0.000 1.003 284 N HN 0.309 nan 8.380 nan 0.000 0.424 285 V N 1.286 120.975 119.914 -0.375 0.000 2.255 285 V HA -0.222 3.898 4.120 0.000 0.000 0.247 285 V C 2.483 178.485 176.094 -0.154 0.000 1.051 285 V CA 2.010 64.135 62.300 -0.292 0.000 1.018 285 V CB -1.235 30.399 31.823 -0.315 0.000 0.641 285 V HN 0.406 nan 8.190 nan 0.000 0.445 286 A N -1.109 121.630 122.820 -0.136 0.000 2.024 286 A HA -0.291 4.029 4.320 0.000 0.000 0.220 286 A C 2.173 179.695 177.584 -0.102 0.000 1.164 286 A CA 1.955 53.929 52.037 -0.104 0.000 0.643 286 A CB -0.483 18.471 19.000 -0.078 0.000 0.806 286 A HN 0.669 nan 8.150 nan 0.000 0.451 287 Q N -0.682 119.061 119.800 -0.094 0.000 2.119 287 Q HA -0.092 4.249 4.340 0.000 0.000 0.201 287 Q C 2.055 178.010 176.000 -0.075 0.000 0.972 287 Q CA 1.858 57.618 55.803 -0.072 0.000 0.847 287 Q CB -0.244 28.461 28.738 -0.056 0.000 0.903 287 Q HN 0.771 nan 8.270 nan 0.000 0.433 288 V N -2.523 117.336 119.914 -0.090 0.000 3.590 288 V HA 0.149 4.269 4.120 0.000 0.000 0.265 288 V C 0.740 176.775 176.094 -0.099 0.000 1.239 288 V CA 0.030 62.285 62.300 -0.076 0.000 1.117 288 V CB 0.205 31.992 31.823 -0.061 0.000 0.818 288 V HN 0.044 nan 8.190 nan 0.000 0.451 289 I N 4.375 124.853 120.570 -0.153 0.000 2.291 289 I HA 0.420 4.591 4.170 0.000 0.000 0.292 289 I C -0.209 175.768 176.117 -0.233 0.000 1.064 289 I CA -0.368 60.783 61.300 -0.247 0.000 1.269 289 I CB 0.319 38.020 38.000 -0.500 0.000 1.418 289 I HN 0.496 nan 8.210 nan 0.000 0.485 290 D N 3.724 124.024 120.400 -0.167 0.000 2.478 290 D HA 0.261 4.902 4.640 0.000 0.000 0.263 290 D C 1.010 177.227 176.300 -0.138 0.000 1.153 290 D CA -0.685 53.237 54.000 -0.129 0.000 1.038 290 D CB 0.560 41.313 40.800 -0.079 0.000 1.120 290 D HN 0.199 nan 8.370 nan 0.000 0.564 291 S N -0.696 114.947 115.700 -0.095 0.000 2.368 291 S HA -0.231 4.239 4.470 0.000 0.000 0.226 291 S C 1.566 176.134 174.600 -0.053 0.000 1.044 291 S CA 1.639 59.797 58.200 -0.071 0.000 1.062 291 S CB -0.418 62.757 63.200 -0.043 0.000 0.931 291 S HN 0.559 nan 8.310 nan 0.000 0.440 292 E N -0.123 120.053 120.200 -0.040 0.000 2.058 292 E HA -0.126 4.224 4.350 0.000 0.000 0.194 292 E C 2.244 178.834 176.600 -0.017 0.000 0.997 292 E CA 1.612 58.000 56.400 -0.020 0.000 0.801 292 E CB -0.276 29.415 29.700 -0.014 0.000 0.746 292 E HN 0.454 nan 8.360 nan 0.000 0.450 293 T N 0.801 115.332 114.554 -0.039 0.000 2.746 293 T HA -0.145 4.206 4.350 0.000 0.000 0.267 293 T C 1.988 176.672 174.700 -0.027 0.000 1.039 293 T CA 1.196 63.278 62.100 -0.030 0.000 1.142 293 T CB -0.238 68.593 68.868 -0.061 0.000 0.866 293 T HN 0.244 nan 8.240 nan 0.000 0.444 294 A N 1.785 124.531 122.820 -0.123 0.000 2.019 294 A HA -0.119 4.201 4.320 0.000 0.000 0.219 294 A C 1.762 179.425 177.584 0.133 0.000 1.164 294 A CA 1.382 53.352 52.037 -0.112 0.000 0.644 294 A CB -0.391 18.439 19.000 -0.283 0.000 0.805 294 A HN 0.333 nan 8.150 nan 0.000 0.449 295 D N -0.276 120.161 120.400 0.062 0.000 2.328 295 D HA 0.046 4.686 4.640 0.000 0.000 0.226 295 D C -0.014 176.326 176.300 0.067 0.000 1.066 295 D CA 0.321 54.357 54.000 0.060 0.000 0.861 295 D CB -0.059 40.756 40.800 0.025 0.000 0.912 295 D HN 0.443 nan 8.370 nan 0.000 0.521 296 N N 1.049 119.806 118.700 0.095 0.000 2.572 296 N HA -0.006 4.734 4.740 0.000 0.000 0.287 296 N C 0.388 175.970 175.510 0.121 0.000 1.136 296 N CA -0.346 52.756 53.050 0.087 0.000 0.900 296 N CB 1.574 40.097 38.487 0.060 0.000 1.484 296 N HN -0.154 nan 8.380 nan 0.000 0.526 297 L N 4.082 125.379 121.223 0.123 0.000 2.083 297 L HA -0.018 4.322 4.340 0.000 0.000 0.209 297 L C 2.116 179.052 176.870 0.110 0.000 1.083 297 L CA 2.079 57.001 54.840 0.137 0.000 0.752 297 L CB -0.294 41.840 42.059 0.125 0.000 0.899 297 L HN 0.717 nan 8.230 nan 0.000 0.433 298 E N -0.145 120.106 120.200 0.086 0.000 2.047 298 E HA -0.213 4.138 4.350 0.000 0.000 0.191 298 E C 2.157 178.801 176.600 0.074 0.000 0.987 298 E CA 1.583 58.026 56.400 0.071 0.000 0.799 298 E CB -0.121 29.614 29.700 0.058 0.000 0.752 298 E HN 0.455 nan 8.360 nan 0.000 0.449 299 K N -0.496 119.948 120.400 0.073 0.000 2.097 299 K HA -0.101 4.220 4.320 0.000 0.000 0.206 299 K C 2.251 178.904 176.600 0.089 0.000 1.049 299 K CA 1.665 57.993 56.287 0.068 0.000 0.933 299 K CB -0.266 32.265 32.500 0.053 0.000 0.717 299 K HN 0.138 nan 8.250 nan 0.000 0.442 300 T N 0.678 115.311 114.554 0.131 0.000 2.652 300 T HA -0.136 4.215 4.350 0.000 0.000 0.267 300 T C 1.902 176.704 174.700 0.170 0.000 1.039 300 T CA 1.913 64.132 62.100 0.198 0.000 1.153 300 T CB -0.356 68.715 68.868 0.338 0.000 0.863 300 T HN 0.290 nan 8.240 nan 0.000 0.428 301 T N 1.948 116.582 114.554 0.133 0.000 2.788 301 T HA -0.014 4.337 4.350 0.000 0.000 0.268 301 T C 2.355 177.115 174.700 0.099 0.000 1.044 301 T CA 1.079 63.244 62.100 0.108 0.000 1.139 301 T CB -0.535 68.379 68.868 0.076 0.000 0.867 301 T HN 0.421 nan 8.240 nan 0.000 0.454 302 A N 1.567 124.437 122.820 0.082 0.000 1.883 302 A HA 0.088 4.409 4.320 0.000 0.000 0.217 302 A C 2.652 180.280 177.584 0.073 0.000 1.186 302 A CA 1.942 54.019 52.037 0.067 0.000 0.624 302 A CB -1.141 17.893 19.000 0.057 0.000 0.822 302 A HN 0.520 nan 8.150 nan 0.000 0.444 303 A N -0.375 122.492 122.820 0.078 0.000 1.898 303 A HA 0.024 4.344 4.320 0.000 0.000 0.216 303 A C 2.147 179.782 177.584 0.084 0.000 1.181 303 A CA 1.413 53.490 52.037 0.066 0.000 0.620 303 A CB -0.580 18.449 19.000 0.049 0.000 0.819 303 A HN 0.467 nan 8.150 nan 0.000 0.442 304 L N 0.625 121.927 121.223 0.131 0.000 2.141 304 L HA -0.138 4.202 4.340 0.000 0.000 0.209 304 L C 2.820 179.830 176.870 0.232 0.000 1.094 304 L CA 1.430 56.376 54.840 0.177 0.000 0.763 304 L CB -0.542 41.677 42.059 0.266 0.000 0.908 304 L HN 0.601 nan 8.230 nan 0.000 0.437 305 S N 0.633 116.440 115.700 0.178 0.000 2.507 305 S HA -0.099 4.371 4.470 0.000 0.000 0.235 305 S C 1.572 176.225 174.600 0.087 0.000 0.988 305 S CA 0.722 59.021 58.200 0.165 0.000 0.944 305 S CB -0.581 62.663 63.200 0.072 0.000 0.762 305 S HN 0.643 nan 8.310 nan 0.000 0.526 306 I N -1.641 118.992 120.570 0.106 0.000 3.941 306 I HA 0.457 4.628 4.170 0.000 0.000 0.335 306 I C -0.190 176.033 176.117 0.177 0.000 1.402 306 I CA -0.632 60.730 61.300 0.103 0.000 1.112 306 I CB -0.061 37.986 38.000 0.078 0.000 1.043 306 I HN 0.078 nan 8.210 nan 0.000 0.395 307 L N 3.366 124.711 121.223 0.204 0.000 2.399 307 L HA 0.524 4.864 4.340 0.000 0.000 0.266 307 L C -2.065 174.972 176.870 0.278 0.000 1.114 307 L CA -1.779 53.180 54.840 0.198 0.000 0.804 307 L CB 0.725 42.812 42.059 0.047 0.000 1.146 307 L HN -0.013 nan 8.230 nan 0.000 0.451 308 P HA 0.192 nan 4.420 nan 0.000 0.278 308 P C 0.434 177.813 177.300 0.132 0.000 1.266 308 P CA -0.016 63.035 63.100 -0.081 0.000 0.807 308 P CB 1.296 32.599 31.700 -0.661 0.000 1.094 309 G N 0.621 109.425 108.800 0.007 0.000 2.179 309 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 309 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 309 G C 0.787 175.602 174.900 -0.143 0.000 0.977 309 G CA 0.221 45.328 45.100 0.012 0.000 0.641 309 G HN 0.546 nan 8.290 nan 0.000 0.533 310 I N 1.136 121.580 120.570 -0.211 0.000 2.756 310 I HA 0.064 4.234 4.170 0.000 0.000 0.262 310 I C 2.555 178.302 176.117 -0.617 0.000 1.225 310 I CA 1.625 62.493 61.300 -0.719 0.000 1.472 310 I CB -0.264 37.419 38.000 -0.528 0.000 1.094 310 I HN 0.245 nan 8.210 nan 0.000 0.454 311 G N -0.382 108.188 108.800 -0.383 0.000 2.462 311 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 311 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 311 G C 1.672 176.407 174.900 -0.275 0.000 1.121 311 G CA 0.928 45.840 45.100 -0.314 0.000 0.758 311 G HN 0.463 nan 8.290 nan 0.000 0.559 312 S N -0.151 115.367 115.700 -0.303 0.000 2.348 312 S HA -0.117 4.353 4.470 0.000 0.000 0.221 312 S C 2.471 176.809 174.600 -0.438 0.000 1.033 312 S CA 1.692 59.742 58.200 -0.251 0.000 1.010 312 S CB -0.335 62.672 63.200 -0.323 0.000 0.891 312 S HN 0.126 nan 8.310 nan 0.000 0.442 313 V N 2.089 121.594 119.914 -0.682 0.000 2.515 313 V HA -0.051 4.069 4.120 0.000 0.000 0.250 313 V C 2.335 178.308 176.094 -0.202 0.000 1.058 313 V CA 1.776 63.770 62.300 -0.511 0.000 1.064 313 V CB -0.698 30.772 31.823 -0.589 0.000 0.675 313 V HN 0.539 nan 8.190 nan 0.000 0.461 314 M N 0.020 119.316 119.600 -0.506 0.000 2.595 314 M HA 0.242 4.723 4.480 0.000 0.000 0.248 314 M C 1.467 177.541 176.300 -0.376 0.000 1.119 314 M CA 0.902 55.879 55.300 -0.537 0.000 1.079 314 M CB -0.059 31.981 32.600 -0.933 0.000 1.472 314 M HN 0.497 nan 8.290 nan 0.000 0.501 315 G N 2.769 111.174 108.800 -0.658 0.000 2.314 315 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 315 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 315 G C -0.248 174.412 174.900 -0.400 0.000 1.059 315 G CA -0.039 44.275 45.100 -1.310 0.000 0.982 315 G HN 0.517 nan 8.290 nan 0.000 0.505 316 I N 0.309 120.794 120.570 -0.141 0.000 2.389 316 I HA 0.720 4.890 4.170 0.000 0.000 0.288 316 I C 0.333 176.474 176.117 0.040 0.000 0.999 316 I CA -0.319 60.928 61.300 -0.089 0.000 1.129 316 I CB 1.862 39.698 38.000 -0.273 0.000 1.288 316 I HN 0.483 nan 8.210 nan 0.000 0.444 317 A N 3.898 126.792 122.820 0.124 0.000 2.605 317 A HA 0.525 4.845 4.320 0.000 0.000 0.294 317 A C -0.682 176.977 177.584 0.125 0.000 1.062 317 A CA -0.575 51.509 52.037 0.079 0.000 0.682 317 A CB 1.143 20.119 19.000 -0.039 0.000 1.278 317 A HN 0.782 nan 8.150 nan 0.000 0.410 318 D N 0.368 120.806 120.400 0.062 0.000 2.837 318 D HA -0.188 4.453 4.640 0.000 0.000 0.230 318 D C 1.079 177.424 176.300 0.074 0.000 1.152 318 D CA 2.889 56.928 54.000 0.066 0.000 0.736 318 D CB -1.399 39.444 40.800 0.072 0.000 1.084 318 D HN 2.333 nan 8.370 nan 0.000 0.429 319 G N -1.608 107.246 108.800 0.089 0.000 2.176 319 G HA2 0.016 3.977 3.960 0.000 0.000 0.253 319 G HA3 0.016 3.977 3.960 0.000 0.000 0.253 319 G C 0.269 175.195 174.900 0.044 0.000 0.979 319 G CA 0.590 45.776 45.100 0.143 0.000 0.641 319 G HN 1.325 nan 8.290 nan 0.000 0.530 320 A N -0.893 121.828 122.820 -0.165 0.000 2.469 320 A HA 0.832 5.152 4.320 0.000 0.000 0.299 320 A C -0.374 176.839 177.584 -0.618 0.000 1.098 320 A CA -0.191 51.597 52.037 -0.414 0.000 0.737 320 A CB 2.046 20.762 19.000 -0.472 0.000 1.312 320 A HN 1.171 nan 8.150 nan 0.000 0.414 321 V N 2.542 122.089 119.914 -0.612 0.000 2.320 321 V HA 0.182 4.302 4.120 0.000 0.000 0.265 321 V C 0.661 176.539 176.094 -0.360 0.000 1.048 321 V CA 0.171 62.192 62.300 -0.466 0.000 0.865 321 V CB -0.329 31.258 31.823 -0.393 0.000 1.043 321 V HN 1.028 nan 8.190 nan 0.000 0.474 322 H N 1.928 120.909 119.070 -0.149 0.000 2.415 322 H HA 0.071 4.627 4.556 0.000 0.000 0.297 322 H C 0.631 175.978 175.328 0.032 0.000 1.048 322 H CA 0.884 56.899 56.048 -0.056 0.000 1.365 322 H CB 0.122 29.881 29.762 -0.005 0.000 1.421 322 H HN 0.622 nan 8.280 nan 0.000 0.533 323 H N 1.801 120.845 119.070 -0.044 0.000 3.045 323 H HA 0.074 4.630 4.556 0.000 0.000 0.254 323 H C 0.250 175.548 175.328 -0.049 0.000 1.747 323 H CA -0.489 55.525 56.048 -0.056 0.000 1.444 323 H CB -0.826 28.919 29.762 -0.028 0.000 1.778 323 H HN 0.528 nan 8.280 nan 0.000 0.544 324 N N 0.274 118.977 118.700 0.006 0.000 2.328 324 N HA -0.004 4.736 4.740 0.000 0.000 0.247 324 N C -0.389 175.045 175.510 -0.126 0.000 1.165 324 N CA -0.403 52.585 53.050 -0.103 0.000 0.873 324 N CB 0.418 38.826 38.487 -0.132 0.000 1.125 324 N HN 0.312 nan 8.380 nan 0.000 0.513 325 T N -3.844 110.636 114.554 -0.123 0.000 2.906 325 T HA 0.425 4.776 4.350 0.000 0.000 0.295 325 T C 0.571 175.144 174.700 -0.212 0.000 1.075 325 T CA -0.605 61.398 62.100 -0.160 0.000 1.005 325 T CB 2.084 70.874 68.868 -0.131 0.000 1.136 325 T HN -0.186 nan 8.240 nan 0.000 0.498 326 E N 0.315 120.365 120.200 -0.250 0.000 2.118 326 E HA -0.134 4.216 4.350 0.000 0.000 0.195 326 E C 1.855 178.313 176.600 -0.236 0.000 0.992 326 E CA 1.457 57.675 56.400 -0.304 0.000 0.804 326 E CB -0.076 29.453 29.700 -0.284 0.000 0.741 326 E HN 0.834 nan 8.360 nan 0.000 0.458 327 E N 0.972 121.062 120.200 -0.185 0.000 2.028 327 E HA -0.149 4.201 4.350 0.000 0.000 0.191 327 E C 2.013 178.509 176.600 -0.173 0.000 0.988 327 E CA 1.496 57.800 56.400 -0.160 0.000 0.799 327 E CB -0.321 29.299 29.700 -0.133 0.000 0.755 327 E HN 0.444 nan 8.360 nan 0.000 0.447 328 I N -1.457 119.000 120.570 -0.187 0.000 2.315 328 I HA -0.147 4.023 4.170 0.000 0.000 0.248 328 I C 1.954 177.925 176.117 -0.243 0.000 1.117 328 I CA 1.026 62.179 61.300 -0.244 0.000 1.404 328 I CB -0.562 37.268 38.000 -0.284 0.000 1.071 328 I HN -0.017 nan 8.210 nan 0.000 0.419 329 V N 2.261 122.068 119.914 -0.180 0.000 2.343 329 V HA -0.239 3.881 4.120 0.000 0.000 0.247 329 V C 3.213 179.207 176.094 -0.167 0.000 1.051 329 V CA 2.079 64.298 62.300 -0.134 0.000 1.036 329 V CB -1.055 30.632 31.823 -0.226 0.000 0.654 329 V HN 0.620 nan 8.190 nan 0.000 0.451 330 A N -0.925 121.781 122.820 -0.190 0.000 1.933 330 A HA -0.285 4.035 4.320 0.000 0.000 0.218 330 A C 2.164 179.686 177.584 -0.103 0.000 1.175 330 A CA 1.928 53.877 52.037 -0.147 0.000 0.628 330 A CB -0.445 18.466 19.000 -0.148 0.000 0.814 330 A HN 0.636 nan 8.150 nan 0.000 0.444 331 Q N -0.874 118.851 119.800 -0.124 0.000 2.020 331 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 331 Q C 2.506 178.474 176.000 -0.053 0.000 0.982 331 Q CA 1.730 57.462 55.803 -0.118 0.000 0.838 331 Q CB -0.313 28.327 28.738 -0.163 0.000 0.899 331 Q HN 0.651 nan 8.270 nan 0.000 0.423 332 S N 0.461 116.146 115.700 -0.025 0.000 2.359 332 S HA -0.142 4.328 4.470 0.000 0.000 0.224 332 S C 1.929 176.672 174.600 0.237 0.000 1.035 332 S CA 1.011 59.309 58.200 0.162 0.000 1.018 332 S CB -0.234 63.111 63.200 0.243 0.000 0.876 332 S HN 0.293 nan 8.310 nan 0.000 0.448 333 I N 1.496 122.149 120.570 0.138 0.000 2.226 333 I HA -0.170 4.001 4.170 0.000 0.000 0.245 333 I C 2.751 178.978 176.117 0.182 0.000 1.100 333 I CA 1.066 62.458 61.300 0.154 0.000 1.374 333 I CB -0.538 37.454 38.000 -0.012 0.000 1.057 333 I HN 0.373 nan 8.210 nan 0.000 0.413 334 A N 0.805 123.680 122.820 0.091 0.000 1.877 334 A HA -0.225 4.096 4.320 0.000 0.000 0.216 334 A C 2.251 179.908 177.584 0.120 0.000 1.186 334 A CA 1.579 53.661 52.037 0.075 0.000 0.620 334 A CB -0.842 18.152 19.000 -0.009 0.000 0.822 334 A HN 0.365 nan 8.150 nan 0.000 0.443 335 L N -0.088 121.203 121.223 0.113 0.000 2.017 335 L HA -0.114 4.226 4.340 0.000 0.000 0.208 335 L C 2.624 179.655 176.870 0.268 0.000 1.073 335 L CA 2.678 57.597 54.840 0.133 0.000 0.745 335 L CB -0.914 41.149 42.059 0.006 0.000 0.894 335 L HN 0.362 nan 8.230 nan 0.000 0.432 336 S N -1.665 114.272 115.700 0.395 0.000 2.368 336 S HA -0.228 4.242 4.470 0.000 0.000 0.225 336 S C 2.309 177.065 174.600 0.260 0.000 1.030 336 S CA 1.704 60.178 58.200 0.456 0.000 0.999 336 S CB -0.600 62.931 63.200 0.551 0.000 0.844 336 S HN 0.693 nan 8.310 nan 0.000 0.459 337 S N 0.493 116.371 115.700 0.298 0.000 2.356 337 S HA -0.100 4.370 4.470 0.000 0.000 0.223 337 S C 1.856 176.474 174.600 0.029 0.000 1.032 337 S CA 1.430 59.713 58.200 0.138 0.000 1.005 337 S CB -0.678 62.673 63.200 0.253 0.000 0.867 337 S HN 0.489 nan 8.310 nan 0.000 0.449 338 L N 1.408 122.694 121.223 0.106 0.000 2.046 338 L HA 0.043 4.383 4.340 0.000 0.000 0.208 338 L C 2.426 179.275 176.870 -0.035 0.000 1.077 338 L CA 1.984 56.887 54.840 0.105 0.000 0.747 338 L CB -0.612 41.596 42.059 0.248 0.000 0.896 338 L HN 0.412 nan 8.230 nan 0.000 0.432 339 M N -2.205 117.392 119.600 -0.005 0.000 2.175 339 M HA -0.182 4.298 4.480 0.000 0.000 0.264 339 M C 2.087 178.310 176.300 -0.127 0.000 1.063 339 M CA 1.297 56.524 55.300 -0.122 0.000 1.119 339 M CB -0.359 32.305 32.600 0.107 0.000 1.377 339 M HN 0.126 nan 8.290 nan 0.000 0.415 340 V N 0.460 120.291 119.914 -0.139 0.000 2.407 340 V HA -0.242 3.878 4.120 0.000 0.000 0.248 340 V C 2.623 178.649 176.094 -0.114 0.000 1.055 340 V CA 1.953 64.132 62.300 -0.201 0.000 1.049 340 V CB -1.118 30.392 31.823 -0.522 0.000 0.662 340 V HN 0.514 nan 8.190 nan 0.000 0.455 341 A N -0.948 121.815 122.820 -0.095 0.000 1.933 341 A HA -0.210 4.110 4.320 0.000 0.000 0.218 341 A C 2.178 179.725 177.584 -0.063 0.000 1.175 341 A CA 1.380 53.395 52.037 -0.037 0.000 0.628 341 A CB -0.343 18.654 19.000 -0.005 0.000 0.814 341 A HN 0.519 nan 8.150 nan 0.000 0.444 342 Q N -0.658 119.057 119.800 -0.142 0.000 2.172 342 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 342 Q C 2.302 178.272 176.000 -0.051 0.000 0.964 342 Q CA 1.400 57.125 55.803 -0.129 0.000 0.855 342 Q CB -0.606 27.933 28.738 -0.332 0.000 0.918 342 Q HN 0.655 nan 8.270 nan 0.000 0.444 343 A N 0.577 123.363 122.820 -0.058 0.000 2.014 343 A HA -0.053 4.268 4.320 0.000 0.000 0.218 343 A C 2.122 179.685 177.584 -0.037 0.000 1.163 343 A CA 0.467 52.486 52.037 -0.030 0.000 0.652 343 A CB -0.467 18.509 19.000 -0.039 0.000 0.808 343 A HN 0.263 nan 8.150 nan 0.000 0.449 344 I N 0.237 120.785 120.570 -0.037 0.000 2.163 344 I HA -0.170 4.000 4.170 0.000 0.000 0.243 344 I C -0.591 175.504 176.117 -0.036 0.000 1.085 344 I CA 1.432 62.711 61.300 -0.034 0.000 1.347 344 I CB -0.923 37.071 38.000 -0.010 0.000 1.044 344 I HN 0.227 nan 8.210 nan 0.000 0.408 345 P HA -0.105 nan 4.420 nan 0.000 0.221 345 P C 1.850 179.121 177.300 -0.047 0.000 1.150 345 P CA 1.329 64.405 63.100 -0.039 0.000 0.800 345 P CB -0.006 31.669 31.700 -0.042 0.000 0.787 346 L N -1.158 120.035 121.223 -0.050 0.000 2.109 346 L HA -0.052 4.289 4.340 0.000 0.000 0.207 346 L C 2.163 179.012 176.870 -0.036 0.000 1.086 346 L CA 1.462 56.271 54.840 -0.050 0.000 0.760 346 L CB -0.535 41.499 42.059 -0.043 0.000 0.910 346 L HN -0.027 nan 8.230 nan 0.000 0.437 347 V N -5.495 114.398 119.914 -0.034 0.000 3.368 347 V HA 0.442 4.563 4.120 0.000 0.000 0.255 347 V C 1.240 177.309 176.094 -0.042 0.000 1.466 347 V CA 0.269 62.550 62.300 -0.032 0.000 1.095 347 V CB -0.425 31.384 31.823 -0.024 0.000 0.899 347 V HN 0.139 nan 8.190 nan 0.000 0.440 348 G N 0.698 109.468 108.800 -0.051 0.000 2.514 348 G HA2 0.489 4.450 3.960 0.000 0.000 0.245 348 G HA3 0.489 4.450 3.960 0.000 0.000 0.245 348 G C 0.392 175.257 174.900 -0.059 0.000 1.488 348 G CA 0.884 45.944 45.100 -0.066 0.000 1.063 348 G HN 1.344 nan 8.290 nan 0.000 0.557 349 E N -2.746 117.413 120.200 -0.068 0.000 3.632 349 E HA 0.570 4.920 4.350 0.000 0.000 0.149 349 E C -0.002 176.564 176.600 -0.057 0.000 0.970 349 E CA 0.420 56.787 56.400 -0.055 0.000 1.498 349 E CB -0.863 28.806 29.700 -0.052 0.000 1.095 349 E HN 1.640 nan 8.360 nan 0.000 0.399 354 G N 2.884 111.764 108.800 0.133 0.000 2.284 354 G HA2 -0.283 3.677 3.960 0.000 0.000 0.201 354 G HA3 -0.283 3.677 3.960 0.000 0.000 0.201 354 G C 0.564 175.580 174.900 0.192 0.000 0.998 354 G CA 0.367 45.550 45.100 0.139 0.000 0.651 354 G HN 0.697 nan 8.290 nan 0.000 0.489 355 F N 2.511 122.519 119.950 0.097 0.000 2.115 355 F HA 0.041 4.568 4.527 0.000 0.000 0.300 355 F C 2.552 178.469 175.800 0.195 0.000 1.092 355 F CA 2.826 60.910 58.000 0.139 0.000 1.245 355 F CB -0.338 38.719 39.000 0.095 0.000 0.995 355 F HN 0.377 nan 8.300 nan 0.000 0.481 356 A N -0.127 122.712 122.820 0.031 0.000 1.969 356 A HA 0.116 4.436 4.320 0.000 0.000 0.218 356 A C 2.206 179.804 177.584 0.023 0.000 1.169 356 A CA 1.490 53.484 52.037 -0.070 0.000 0.635 356 A CB -1.274 17.729 19.000 0.005 0.000 0.810 356 A HN 0.523 nan 8.150 nan 0.000 0.445 357 A N -3.277 119.581 122.820 0.063 0.000 2.303 357 A HA 0.436 4.756 4.320 0.000 0.000 0.217 357 A C 1.512 179.138 177.584 0.070 0.000 1.205 357 A CA 0.519 52.607 52.037 0.084 0.000 0.875 357 A CB -0.196 18.856 19.000 0.086 0.000 0.910 357 A HN 0.539 nan 8.150 nan 0.000 0.501 358 Y N -0.170 120.106 120.300 -0.039 0.000 2.893 358 Y HA 0.182 4.733 4.550 0.000 0.000 0.195 358 Y C 1.879 177.718 175.900 -0.102 0.000 0.964 358 Y CA 0.770 58.846 58.100 -0.039 0.000 1.596 358 Y CB 0.006 38.467 38.460 0.001 0.000 1.247 358 Y HN 0.194 nan 8.280 nan 0.000 0.464 359 N N 0.369 119.191 118.700 0.204 0.000 2.223 359 N HA -0.180 4.561 4.740 0.000 0.000 0.185 359 N C 1.674 177.081 175.510 -0.173 0.000 1.016 359 N CA 1.267 54.379 53.050 0.102 0.000 0.863 359 N CB -0.685 37.957 38.487 0.258 0.000 0.983 359 N HN 0.430 nan 8.380 nan 0.000 0.429 360 F N 1.238 120.742 119.950 -0.743 0.000 2.102 360 F HA -0.132 4.395 4.527 0.000 0.000 0.298 360 F C 2.050 177.753 175.800 -0.162 0.000 1.105 360 F CA 1.001 58.687 58.000 -0.523 0.000 1.239 360 F CB -0.391 38.238 39.000 -0.618 0.000 0.991 360 F HN -0.202 nan 8.300 nan 0.000 0.474 361 V N 0.624 120.403 119.914 -0.225 0.000 2.307 361 V HA -0.214 3.906 4.120 0.000 0.000 0.245 361 V C 2.437 178.362 176.094 -0.282 0.000 1.045 361 V CA 2.068 64.212 62.300 -0.261 0.000 1.024 361 V CB -0.597 31.157 31.823 -0.116 0.000 0.651 361 V HN 0.279 nan 8.190 nan 0.000 0.449 362 E N -0.194 119.866 120.200 -0.233 0.000 2.106 362 E HA -0.166 4.184 4.350 0.000 0.000 0.192 362 E C 2.456 178.955 176.600 -0.167 0.000 0.984 362 E CA 1.544 57.827 56.400 -0.195 0.000 0.806 362 E CB -0.526 29.091 29.700 -0.139 0.000 0.750 362 E HN 0.526 nan 8.360 nan 0.000 0.458 363 S N 0.693 116.310 115.700 -0.138 0.000 2.355 363 S HA -0.067 4.403 4.470 0.000 0.000 0.222 363 S C 2.054 176.564 174.600 -0.149 0.000 1.031 363 S CA 0.666 58.812 58.200 -0.091 0.000 0.993 363 S CB -0.180 63.022 63.200 0.002 0.000 0.859 363 S HN 0.255 nan 8.310 nan 0.000 0.453 364 I N 0.803 121.207 120.570 -0.275 0.000 2.394 364 I HA -0.113 4.058 4.170 0.000 0.000 0.251 364 I C 1.948 177.995 176.117 -0.117 0.000 1.136 364 I CA 1.053 62.228 61.300 -0.210 0.000 1.425 364 I CB -0.126 37.606 38.000 -0.446 0.000 1.079 364 I HN 0.382 nan 8.210 nan 0.000 0.425 365 I N 0.910 121.309 120.570 -0.285 0.000 2.208 365 I HA -0.372 3.798 4.170 0.000 0.000 0.245 365 I C 2.402 178.145 176.117 -0.625 0.000 1.097 365 I CA 1.514 62.488 61.300 -0.543 0.000 1.363 365 I CB -0.647 37.060 38.000 -0.490 0.000 1.051 365 I HN 0.417 nan 8.210 nan 0.000 0.413 366 N N 1.477 119.942 118.700 -0.393 0.000 2.104 366 N HA -0.187 4.553 4.740 0.000 0.000 0.190 366 N C 1.944 177.258 175.510 -0.327 0.000 1.024 366 N CA 1.601 54.447 53.050 -0.340 0.000 0.853 366 N CB -0.101 38.289 38.487 -0.161 0.000 1.008 366 N HN 0.329 nan 8.380 nan 0.000 0.424 367 L N -0.537 120.564 121.223 -0.203 0.000 2.093 367 L HA -0.084 4.256 4.340 0.000 0.000 0.208 367 L C 2.224 178.896 176.870 -0.330 0.000 1.085 367 L CA 0.635 55.367 54.840 -0.179 0.000 0.755 367 L CB -0.562 41.451 42.059 -0.077 0.000 0.904 367 L HN 0.027 nan 8.230 nan 0.000 0.435 368 F N 0.693 120.320 119.950 -0.539 0.000 2.120 368 F HA -0.299 4.228 4.527 0.000 0.000 0.300 368 F C 2.763 178.105 175.800 -0.764 0.000 1.095 368 F CA 1.682 59.276 58.000 -0.677 0.000 1.249 368 F CB -0.467 38.186 39.000 -0.578 0.000 0.995 368 F HN 0.089 nan 8.300 nan 0.000 0.480 369 Q N -0.468 118.959 119.800 -0.621 0.000 2.084 369 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 369 Q C 2.363 177.918 176.000 -0.741 0.000 0.978 369 Q CA 1.754 57.104 55.803 -0.754 0.000 0.844 369 Q CB -0.439 27.597 28.738 -1.170 0.000 0.898 369 Q HN 0.267 nan 8.270 nan 0.000 0.426 370 V N -0.042 119.503 119.914 -0.614 0.000 2.295 370 V HA -0.231 3.890 4.120 0.000 0.000 0.246 370 V C 2.150 178.173 176.094 -0.118 0.000 1.049 370 V CA 1.529 63.656 62.300 -0.287 0.000 1.024 370 V CB -0.417 31.354 31.823 -0.086 0.000 0.648 370 V HN 0.198 nan 8.190 nan 0.000 0.447 371 V N -0.551 119.256 119.914 -0.179 0.000 2.453 371 V HA -0.244 3.877 4.120 0.000 0.000 0.247 371 V C 2.220 178.400 176.094 0.144 0.000 1.048 371 V CA 1.992 64.247 62.300 -0.074 0.000 1.049 371 V CB -0.964 30.692 31.823 -0.278 0.000 0.672 371 V HN 0.652 nan 8.190 nan 0.000 0.457 372 H N -0.011 119.073 119.070 0.023 0.000 2.352 372 H HA -0.177 4.379 4.556 0.000 0.000 0.299 372 H C 2.492 177.870 175.328 0.084 0.000 1.097 372 H CA 1.417 57.519 56.048 0.090 0.000 1.311 372 H CB 0.001 29.837 29.762 0.125 0.000 1.377 372 H HN 0.418 nan 8.280 nan 0.000 0.504 373 N N 0.687 119.485 118.700 0.163 0.000 2.149 373 N HA -0.140 4.601 4.740 0.000 0.000 0.188 373 N C 1.713 177.274 175.510 0.085 0.000 1.019 373 N CA 1.254 54.384 53.050 0.134 0.000 0.857 373 N CB 0.070 38.673 38.487 0.194 0.000 0.997 373 N HN 0.181 nan 8.380 nan 0.000 0.426 374 S N -0.230 115.503 115.700 0.055 0.000 2.368 374 S HA -0.081 4.389 4.470 0.000 0.000 0.224 374 S C 1.605 176.137 174.600 -0.114 0.000 1.029 374 S CA 0.796 58.967 58.200 -0.048 0.000 0.988 374 S CB -0.438 62.691 63.200 -0.118 0.000 0.838 374 S HN 0.434 nan 8.310 nan 0.000 0.462 375 Y N 2.097 122.390 120.300 -0.012 0.000 2.497 375 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 375 Y C 2.006 177.885 175.900 -0.034 0.000 1.137 375 Y CA 0.511 58.591 58.100 -0.033 0.000 1.285 375 Y CB -0.223 38.217 38.460 -0.033 0.000 0.991 375 Y HN 0.200 nan 8.280 nan 0.000 0.556 376 N N 0.068 118.827 118.700 0.098 0.000 2.467 376 N HA 0.004 4.744 4.740 0.000 0.000 0.184 376 N C 0.069 175.578 175.510 -0.002 0.000 1.106 376 N CA 0.453 53.524 53.050 0.036 0.000 0.892 376 N CB 0.074 38.575 38.487 0.024 0.000 0.969 376 N HN 0.265 nan 8.380 nan 0.000 0.454 377 R N 0.494 120.988 120.500 -0.011 0.000 2.643 377 R HA 0.403 4.743 4.340 0.000 0.000 0.272 377 R C -2.359 173.929 176.300 -0.019 0.000 0.995 377 R CA -1.658 54.429 56.100 -0.022 0.000 1.032 377 R CB 0.421 30.707 30.300 -0.024 0.000 1.126 377 R HN -0.076 nan 8.270 nan 0.000 0.505 378 P HA 0.008 nan 4.420 nan 0.000 0.268 378 P C -1.009 176.305 177.300 0.023 0.000 1.204 378 P CA -0.026 63.083 63.100 0.016 0.000 0.768 378 P CB 0.664 32.385 31.700 0.034 0.000 0.842 379 A N 3.838 126.670 122.820 0.020 0.000 2.491 379 A HA 0.102 4.423 4.320 0.000 0.000 0.261 379 A C -0.281 177.405 177.584 0.169 0.000 1.101 379 A CA -0.122 51.936 52.037 0.035 0.000 0.772 379 A CB -0.786 18.239 19.000 0.042 0.000 1.043 379 A HN 0.536 nan 8.150 nan 0.000 0.501 380 Y N 3.605 123.959 120.300 0.091 0.000 2.610 380 Y HA 0.162 4.712 4.550 0.001 0.000 0.332 380 Y C 1.191 177.174 175.900 0.139 0.000 1.201 380 Y CA 0.500 58.662 58.100 0.103 0.000 1.465 380 Y CB 0.494 39.002 38.460 0.080 0.000 1.283 380 Y HN 0.828 nan 8.280 nan 0.000 0.563 381 S N 7.852 123.243 115.700 -0.515 0.000 3.864 381 S HA -0.118 4.352 4.470 0.000 0.000 0.350 381 S C -1.648 172.592 174.600 -0.601 0.000 0.583 381 S CA -0.125 57.728 58.200 -0.578 0.000 1.690 381 S CB -0.363 62.374 63.200 -0.772 0.000 1.356 381 S HN 0.715 nan 8.310 nan 0.000 0.468 382 P HA 0.050 nan 4.420 nan 0.000 0.218 382 P C 0.864 177.840 177.300 -0.540 0.000 1.149 382 P CA 1.077 63.767 63.100 -0.682 0.000 0.817 382 P CB -0.110 31.360 31.700 -0.383 0.000 0.785 383 G N -0.186 108.405 108.800 -0.348 0.000 2.390 383 G HA2 0.099 4.059 3.960 0.000 0.000 0.270 383 G HA3 0.099 4.059 3.960 0.000 0.000 0.270 383 G C -0.541 174.195 174.900 -0.273 0.000 1.211 383 G CA -0.245 44.711 45.100 -0.239 0.000 0.842 383 G HN 0.189 nan 8.290 nan 0.000 0.519 384 H N 2.045 121.055 119.070 -0.100 0.000 2.886 384 H HA 0.084 4.640 4.556 0.000 0.000 0.329 384 H C 0.384 175.697 175.328 -0.024 0.000 1.044 384 H CA 0.005 56.021 56.048 -0.053 0.000 1.456 384 H CB 1.831 31.576 29.762 -0.028 0.000 1.464 384 H HN 0.370 nan 8.280 nan 0.000 0.573 385 K N 1.644 122.097 120.400 0.089 0.000 2.367 385 K HA 0.055 4.376 4.320 0.000 0.000 0.194 385 K C 0.839 177.499 176.600 0.099 0.000 1.027 385 K CA 0.234 56.560 56.287 0.066 0.000 1.075 385 K CB 0.454 32.980 32.500 0.042 0.000 0.845 385 K HN 0.679 nan 8.250 nan 0.000 0.529 386 T N -2.769 111.869 114.554 0.140 0.000 2.906 386 T HA 0.288 4.638 4.350 0.000 0.000 0.295 386 T C -0.366 174.409 174.700 0.125 0.000 1.075 386 T CA -0.855 61.330 62.100 0.141 0.000 1.005 386 T CB 2.071 71.054 68.868 0.192 0.000 1.136 386 T HN -0.036 nan 8.240 nan 0.000 0.498 387 Q N 2.274 122.134 119.800 0.100 0.000 2.255 387 Q HA 0.246 4.586 4.340 0.000 0.000 0.280 387 Q C -1.982 174.035 176.000 0.029 0.000 1.068 387 Q CA -1.352 54.487 55.803 0.061 0.000 0.911 387 Q CB 0.425 29.202 28.738 0.066 0.000 1.157 387 Q HN 0.469 nan 8.270 nan 0.000 0.380 388 P HA 0.066 nan 4.420 nan 0.000 0.276 388 P C -1.131 176.150 177.300 -0.032 0.000 1.252 388 P CA -0.339 62.654 63.100 -0.179 0.000 0.802 388 P CB 0.514 31.866 31.700 -0.579 0.000 1.035 389 F N 1.804 121.665 119.950 -0.149 0.000 2.411 389 F HA 0.399 4.926 4.527 0.000 0.000 0.350 389 F C -0.697 175.065 175.800 -0.062 0.000 1.114 389 F CA -0.746 57.203 58.000 -0.086 0.000 1.135 389 F CB 0.277 39.221 39.000 -0.092 0.000 1.120 389 F HN 0.051 nan 8.300 nan 0.000 0.495 390 L N 6.611 127.355 121.223 -0.799 0.000 2.296 390 L HA 0.470 4.811 4.340 0.000 0.000 0.286 390 L C -1.217 175.260 176.870 -0.655 0.000 1.023 390 L CA -0.750 53.762 54.840 -0.548 0.000 0.812 390 L CB 1.506 43.392 42.059 -0.289 0.000 1.223 390 L HN 0.670 nan 8.230 nan 0.000 0.421 391 H N 2.239 121.055 119.070 -0.423 0.000 3.137 391 H HA 0.186 4.742 4.556 0.000 0.000 0.336 391 H C -0.774 174.570 175.328 0.026 0.000 1.055 391 H CA -0.612 55.293 56.048 -0.238 0.000 1.349 391 H CB 1.223 30.847 29.762 -0.231 0.000 1.939 391 H HN 0.623 nan 8.280 nan 0.000 0.487 392 D N 3.838 124.019 120.400 -0.367 0.000 2.811 392 D HA -0.184 4.456 4.640 0.000 0.000 0.231 392 D C 1.214 177.501 176.300 -0.022 0.000 1.157 392 D CA 2.418 56.320 54.000 -0.162 0.000 0.716 392 D CB -1.188 39.497 40.800 -0.192 0.000 1.077 392 D HN 1.149 nan 8.370 nan 0.000 0.428 393 G N -2.103 106.649 108.800 -0.081 0.000 2.213 393 G HA2 -0.338 3.622 3.960 0.000 0.000 0.236 393 G HA3 -0.338 3.622 3.960 0.000 0.000 0.236 393 G C 0.164 174.966 174.900 -0.163 0.000 0.991 393 G CA 0.159 45.173 45.100 -0.143 0.000 0.629 393 G HN 0.421 nan 8.290 nan 0.000 0.517 394 Y N 0.987 121.288 120.300 0.002 0.000 2.354 394 Y HA 0.663 5.213 4.550 0.000 0.000 0.322 394 Y C 0.631 176.501 175.900 -0.051 0.000 1.253 394 Y CA -0.104 58.004 58.100 0.013 0.000 1.272 394 Y CB 1.722 40.198 38.460 0.027 0.000 1.255 394 Y HN 0.562 nan 8.280 nan 0.000 0.500 395 A N 1.619 124.528 122.820 0.148 0.000 2.381 395 A HA 0.721 5.041 4.320 0.000 0.000 0.299 395 A C -1.385 176.208 177.584 0.016 0.000 1.049 395 A CA -0.691 51.324 52.037 -0.036 0.000 0.715 395 A CB 0.679 19.590 19.000 -0.149 0.000 1.222 395 A HN 0.762 nan 8.150 nan 0.000 0.428 396 V N 0.754 120.629 119.914 -0.065 0.000 2.656 396 V HA 0.976 5.097 4.120 0.000 0.000 0.307 396 V C -0.300 175.733 176.094 -0.101 0.000 1.051 396 V CA -0.096 62.192 62.300 -0.019 0.000 0.893 396 V CB 1.178 32.963 31.823 -0.063 0.000 0.999 396 V HN 1.564 nan 8.190 nan 0.000 0.426 397 S N 2.270 117.961 115.700 -0.015 0.000 2.556 397 S HA 0.702 5.172 4.470 0.000 0.000 0.271 397 S C -1.117 173.446 174.600 -0.061 0.000 1.135 397 S CA -0.882 57.305 58.200 -0.022 0.000 0.858 397 S CB 1.121 64.443 63.200 0.204 0.000 1.114 397 S HN 0.874 nan 8.310 nan 0.000 0.468 398 W N 2.204 123.532 121.300 0.045 0.000 2.264 398 W HA 0.257 4.918 4.660 0.000 0.000 0.331 398 W C 1.679 178.237 176.519 0.065 0.000 1.364 398 W CA 0.050 57.414 57.345 0.032 0.000 1.253 398 W CB 0.235 29.705 29.460 0.017 0.000 1.215 398 W HN 0.940 nan 8.180 nan 0.000 0.561 399 N N 0.900 119.785 118.700 0.308 0.000 2.149 399 N HA -0.146 4.594 4.740 0.000 0.000 0.188 399 N C 0.515 176.132 175.510 0.178 0.000 1.019 399 N CA 1.802 54.975 53.050 0.204 0.000 0.857 399 N CB 0.132 38.732 38.487 0.187 0.000 0.997 399 N HN 0.457 nan 8.380 nan 0.000 0.426 400 T N -5.259 109.412 114.554 0.195 0.000 2.864 400 T HA 0.351 4.701 4.350 0.000 0.000 0.299 400 T C 1.040 175.807 174.700 0.112 0.000 1.166 400 T CA -0.609 61.570 62.100 0.132 0.000 1.007 400 T CB 1.130 70.051 68.868 0.087 0.000 1.219 400 T HN -0.226 nan 8.240 nan 0.000 0.506 401 V N 0.714 120.663 119.914 0.058 0.000 2.332 401 V HA -0.115 4.006 4.120 0.000 0.000 0.248 401 V C 2.792 178.839 176.094 -0.078 0.000 1.055 401 V CA 2.439 64.732 62.300 -0.012 0.000 1.038 401 V CB -1.072 30.750 31.823 -0.002 0.000 0.651 401 V HN 1.036 nan 8.190 nan 0.000 0.450 402 E N 0.668 120.853 120.200 -0.024 0.000 2.160 402 E HA -0.234 4.116 4.350 0.000 0.000 0.195 402 E C 1.838 178.425 176.600 -0.022 0.000 0.991 402 E CA 1.487 57.873 56.400 -0.024 0.000 0.810 402 E CB -0.390 29.311 29.700 0.002 0.000 0.742 402 E HN 0.621 nan 8.360 nan 0.000 0.466 403 D N -0.631 119.775 120.400 0.010 0.000 2.218 403 D HA -0.113 4.527 4.640 0.000 0.000 0.204 403 D C 1.590 177.780 176.300 -0.182 0.000 0.976 403 D CA 1.376 55.452 54.000 0.126 0.000 0.853 403 D CB -0.142 40.834 40.800 0.294 0.000 0.939 403 D HN 0.310 nan 8.370 nan 0.000 0.481 404 S N -0.079 115.148 115.700 -0.789 0.000 2.607 404 S HA 0.030 4.500 4.470 0.000 0.000 0.224 404 S C 0.815 175.105 174.600 -0.516 0.000 0.969 404 S CA -0.157 57.053 58.200 -1.650 0.000 0.927 404 S CB -0.162 61.962 63.200 -1.794 0.000 0.772 404 S HN 0.082 nan 8.310 nan 0.000 0.533 405 I N 1.658 122.128 120.570 -0.167 0.000 2.378 405 I HA 0.440 4.610 4.170 0.000 0.000 0.291 405 I C -0.539 175.578 176.117 -0.001 0.000 0.992 405 I CA -0.894 60.378 61.300 -0.047 0.000 1.154 405 I CB 1.853 39.825 38.000 -0.047 0.000 1.315 405 I HN 0.098 nan 8.210 nan 0.000 0.448 406 I N 6.362 126.843 120.570 -0.147 0.000 2.297 406 I HA 0.271 4.442 4.170 0.000 0.000 0.291 406 I C 0.093 176.152 176.117 -0.096 0.000 1.033 406 I CA -0.758 60.395 61.300 -0.246 0.000 1.253 406 I CB 0.397 38.047 38.000 -0.585 0.000 1.396 406 I HN 0.389 nan 8.210 nan 0.000 0.476 407 R N 3.806 124.300 120.500 -0.011 0.000 2.351 407 R HA 0.040 4.381 4.340 0.000 0.000 0.318 407 R C 1.273 177.663 176.300 0.149 0.000 1.055 407 R CA 0.011 56.150 56.100 0.064 0.000 0.968 407 R CB 0.475 30.831 30.300 0.092 0.000 0.974 407 R HN 0.605 nan 8.270 nan 0.000 0.439 408 T N 1.337 115.927 114.554 0.059 0.000 2.803 408 T HA -0.103 4.247 4.350 0.000 0.000 0.269 408 T C 1.427 176.121 174.700 -0.011 0.000 1.052 408 T CA 1.964 64.073 62.100 0.015 0.000 1.136 408 T CB 0.102 68.948 68.868 -0.036 0.000 0.864 408 T HN 0.756 nan 8.240 nan 0.000 0.467 409 G N 0.763 109.569 108.800 0.011 0.000 3.337 409 G HA2 0.322 4.282 3.960 0.000 0.000 0.246 409 G HA3 0.322 4.282 3.960 0.000 0.000 0.246 409 G C 0.260 175.134 174.900 -0.044 0.000 1.131 409 G CA -0.582 44.487 45.100 -0.050 0.000 0.773 409 G HN 0.616 nan 8.290 nan 0.000 0.544 410 F N 0.517 120.440 119.950 -0.045 0.000 2.595 410 F HA 0.462 4.989 4.527 0.000 0.000 0.359 410 F C 0.103 175.889 175.800 -0.023 0.000 1.147 410 F CA -0.871 57.116 58.000 -0.021 0.000 1.341 410 F CB 0.603 39.600 39.000 -0.005 0.000 1.104 410 F HN -0.005 nan 8.300 nan 0.000 0.603 411 Q N 2.515 122.341 119.800 0.043 0.000 2.312 411 Q HA 0.484 4.824 4.340 0.000 0.000 0.263 411 Q C 0.717 176.758 176.000 0.068 0.000 0.995 411 Q CA -0.293 55.459 55.803 -0.086 0.000 0.853 411 Q CB 1.819 30.538 28.738 -0.032 0.000 1.300 411 Q HN 1.177 nan 8.270 nan 0.000 0.448 412 G N 2.550 111.330 108.800 -0.033 0.000 5.045 412 G HA2 -0.320 3.640 3.960 0.000 0.000 0.229 412 G HA3 -0.320 3.640 3.960 0.000 0.000 0.229 412 G C -0.031 175.006 174.900 0.227 0.000 1.440 412 G CA 0.602 45.750 45.100 0.079 0.000 0.936 412 G HN 0.741 nan 8.290 nan 0.000 0.690 413 E N -1.527 118.935 120.200 0.436 0.000 2.439 413 E HA 0.656 5.006 4.350 0.000 0.000 0.279 413 E C -1.307 175.472 176.600 0.298 0.000 1.077 413 E CA -0.271 56.416 56.400 0.478 0.000 0.849 413 E CB 1.342 31.278 29.700 0.392 0.000 1.408 413 E HN 0.835 nan 8.360 nan 0.000 0.457 414 S N -0.735 114.996 115.700 0.052 0.000 2.543 414 S HA 0.701 5.171 4.470 0.000 0.000 0.271 414 S C -1.037 173.458 174.600 -0.176 0.000 1.148 414 S CA -0.102 57.990 58.200 -0.181 0.000 0.914 414 S CB 1.624 64.497 63.200 -0.545 0.000 1.096 414 S HN 0.805 nan 8.310 nan 0.000 0.471 415 G N 2.788 111.374 108.800 -0.356 0.000 2.452 415 G HA2 0.665 4.626 3.960 0.000 0.000 0.324 415 G HA3 0.665 4.626 3.960 0.000 0.000 0.324 415 G C -1.531 172.921 174.900 -0.746 0.000 1.214 415 G CA -0.426 44.410 45.100 -0.439 0.000 0.947 415 G HN 0.726 nan 8.290 nan 0.000 0.478 416 H N 1.585 120.504 119.070 -0.252 0.000 2.744 416 H HA 0.278 4.835 4.556 0.000 0.000 0.339 416 H C -1.142 174.167 175.328 -0.031 0.000 1.004 416 H CA -0.617 55.426 56.048 -0.008 0.000 1.257 416 H CB 2.538 32.429 29.762 0.216 0.000 1.552 416 H HN 0.426 nan 8.280 nan 0.000 0.522 417 D N 3.733 124.246 120.400 0.189 0.000 2.217 417 D HA 0.405 5.045 4.640 0.000 0.000 0.243 417 D C 0.201 176.614 176.300 0.187 0.000 1.054 417 D CA -0.301 53.797 54.000 0.163 0.000 0.838 417 D CB 2.434 43.341 40.800 0.179 0.000 1.162 417 D HN 0.405 nan 8.370 nan 0.000 0.472 418 I N 1.606 122.215 120.570 0.065 0.000 2.466 418 I HA 0.178 4.349 4.170 0.000 0.000 0.289 418 I C 0.139 176.273 176.117 0.027 0.000 1.026 418 I CA -0.780 60.506 61.300 -0.023 0.000 1.078 418 I CB 2.214 40.076 38.000 -0.230 0.000 1.249 418 I HN -0.041 nan 8.210 nan 0.000 0.429 419 K N 7.035 127.482 120.400 0.079 0.000 2.205 419 K HA 0.633 4.953 4.320 0.000 0.000 0.279 419 K C -1.160 175.527 176.600 0.146 0.000 1.027 419 K CA -0.252 56.109 56.287 0.124 0.000 0.932 419 K CB 0.861 33.379 32.500 0.029 0.000 1.032 419 K HN 0.525 nan 8.250 nan 0.000 0.466 420 I N 3.936 124.598 120.570 0.153 0.000 2.447 420 I HA 0.231 4.402 4.170 0.000 0.000 0.287 420 I C -0.210 176.043 176.117 0.227 0.000 1.023 420 I CA -0.651 60.755 61.300 0.176 0.000 1.083 420 I CB 2.068 40.125 38.000 0.095 0.000 1.245 420 I HN 0.750 nan 8.210 nan 0.000 0.434 421 T N 2.326 117.051 114.554 0.284 0.000 2.864 421 T HA 0.947 5.297 4.350 0.000 0.000 0.289 421 T C -0.698 174.159 174.700 0.261 0.000 1.082 421 T CA -0.883 61.390 62.100 0.288 0.000 1.009 421 T CB 2.387 71.399 68.868 0.239 0.000 1.234 421 T HN 0.698 nan 8.240 nan 0.000 0.526 422 A N 0.151 123.086 122.820 0.192 0.000 2.556 422 A HA 0.676 4.996 4.320 0.000 0.000 0.294 422 A C 0.810 178.427 177.584 0.055 0.000 1.091 422 A CA -0.416 51.656 52.037 0.057 0.000 0.704 422 A CB 1.290 20.241 19.000 -0.083 0.000 1.300 422 A HN 1.027 nan 8.150 nan 0.000 0.406 423 E N 0.610 120.806 120.200 -0.006 0.000 2.208 423 E HA -0.112 4.238 4.350 0.000 0.000 0.193 423 E C 0.776 177.385 176.600 0.016 0.000 0.988 423 E CA 1.659 58.064 56.400 0.008 0.000 0.828 423 E CB 0.052 29.737 29.700 -0.026 0.000 0.763 423 E HN 0.565 nan 8.360 nan 0.000 0.478 424 N N 0.452 119.151 118.700 -0.002 0.000 2.820 424 N HA -0.062 4.678 4.740 0.000 0.000 0.279 424 N C -0.501 175.014 175.510 0.009 0.000 1.415 424 N CA 1.348 54.401 53.050 0.004 0.000 1.471 424 N CB 0.388 38.858 38.487 -0.029 0.000 0.822 424 N HN 0.135 nan 8.380 nan 0.000 1.151 425 T N 0.234 114.768 114.554 -0.033 0.000 2.813 425 T HA 0.498 4.848 4.350 0.000 0.000 0.297 425 T C -2.577 172.112 174.700 -0.018 0.000 1.036 425 T CA -1.087 60.990 62.100 -0.038 0.000 1.044 425 T CB 0.741 69.557 68.868 -0.086 0.000 0.993 425 T HN 0.163 nan 8.240 nan 0.000 0.535 426 P HA 0.345 nan 4.420 nan 0.000 0.271 426 P C -0.865 176.533 177.300 0.163 0.000 1.233 426 P CA -0.132 62.998 63.100 0.050 0.000 0.764 426 P CB 0.224 31.838 31.700 -0.144 0.000 0.825 427 L N 6.290 127.654 121.223 0.234 0.000 2.341 427 L HA 0.526 4.866 4.340 0.000 0.000 0.278 427 L C -2.189 174.896 176.870 0.359 0.000 1.005 427 L CA -2.519 52.466 54.840 0.242 0.000 0.818 427 L CB 2.610 44.599 42.059 -0.117 0.000 1.259 427 L HN 0.158 nan 8.230 nan 0.000 0.418 428 P HA 0.237 nan 4.420 nan 0.000 0.281 428 P C -1.086 176.266 177.300 0.086 0.000 1.249 428 P CA -0.405 62.625 63.100 -0.116 0.000 0.810 428 P CB 1.659 33.247 31.700 -0.186 0.000 1.008 429 I N 1.976 122.508 120.570 -0.063 0.000 2.359 429 I HA 0.186 4.357 4.170 0.000 0.000 0.284 429 I C 1.471 177.537 176.117 -0.085 0.000 1.018 429 I CA -0.717 60.539 61.300 -0.073 0.000 1.173 429 I CB 0.524 38.480 38.000 -0.072 0.000 1.326 429 I HN 0.421 nan 8.210 nan 0.000 0.462 430 A N 4.931 127.724 122.820 -0.046 0.000 1.968 430 A HA 0.468 4.788 4.320 0.000 0.000 0.217 430 A C 1.087 178.688 177.584 0.027 0.000 1.169 430 A CA 1.156 53.197 52.037 0.007 0.000 0.638 430 A CB -0.016 19.020 19.000 0.060 0.000 0.812 430 A HN 0.871 nan 8.150 nan 0.000 0.446 431 G N -2.592 106.218 108.800 0.016 0.000 2.322 431 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 431 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 431 G C -1.124 173.781 174.900 0.009 0.000 1.369 431 G CA 0.057 45.129 45.100 -0.046 0.000 0.821 431 G HN 1.379 nan 8.290 nan 0.000 0.536 432 V N -2.258 117.626 119.914 -0.050 0.000 3.007 432 V HA 0.898 5.018 4.120 0.000 0.000 0.311 432 V C -0.778 175.366 176.094 0.083 0.000 1.120 432 V CA -1.169 61.117 62.300 -0.024 0.000 0.980 432 V CB 1.765 33.519 31.823 -0.115 0.000 1.033 432 V HN 0.847 nan 8.190 nan 0.000 0.429 433 L N 4.323 125.584 121.223 0.062 0.000 2.316 433 L HA 0.628 4.968 4.340 0.000 0.000 0.280 433 L C -0.763 176.137 176.870 0.050 0.000 1.006 433 L CA -0.316 54.579 54.840 0.092 0.000 0.836 433 L CB 1.510 43.599 42.059 0.050 0.000 1.221 433 L HN 0.528 nan 8.230 nan 0.000 0.418 434 L N 5.372 126.646 121.223 0.085 0.000 2.329 434 L HA 0.612 4.952 4.340 0.000 0.000 0.279 434 L C -2.284 174.704 176.870 0.197 0.000 1.014 434 L CA -1.954 52.971 54.840 0.142 0.000 0.814 434 L CB 2.213 44.323 42.059 0.086 0.000 1.257 434 L HN 0.308 nan 8.230 nan 0.000 0.424 435 P HA 0.227 nan 4.420 nan 0.000 0.279 435 P C -0.810 176.569 177.300 0.132 0.000 1.239 435 P CA -0.178 63.022 63.100 0.167 0.000 0.789 435 P CB 1.497 33.287 31.700 0.149 0.000 0.933 436 T N -0.666 113.929 114.554 0.068 0.000 2.883 436 T HA 0.678 5.028 4.350 0.000 0.000 0.296 436 T C -0.201 174.501 174.700 0.003 0.000 1.117 436 T CA -0.831 61.295 62.100 0.043 0.000 1.006 436 T CB 0.978 69.906 68.868 0.100 0.000 1.191 436 T HN 0.203 nan 8.240 nan 0.000 0.508 437 I N 1.952 122.519 120.570 -0.004 0.000 2.621 437 I HA 0.305 4.475 4.170 0.000 0.000 0.276 437 I C -2.054 174.088 176.117 0.041 0.000 1.118 437 I CA -2.553 58.752 61.300 0.007 0.000 1.159 437 I CB 1.631 39.620 38.000 -0.018 0.000 1.357 437 I HN 0.415 nan 8.210 nan 0.000 0.513 438 P HA -0.235 nan 4.420 nan 0.000 0.219 438 P C 1.584 178.931 177.300 0.079 0.000 1.147 438 P CA 1.442 64.588 63.100 0.078 0.000 0.821 438 P CB 0.296 32.036 31.700 0.065 0.000 0.771 439 G N -1.520 107.314 108.800 0.056 0.000 2.441 439 G HA2 -0.070 3.890 3.960 0.000 0.000 0.212 439 G HA3 -0.070 3.890 3.960 0.000 0.000 0.212 439 G C 1.658 176.585 174.900 0.046 0.000 1.164 439 G CA 1.218 46.347 45.100 0.049 0.000 0.811 439 G HN 0.394 nan 8.290 nan 0.000 0.535 440 K N -0.825 119.592 120.400 0.028 0.000 2.387 440 K HA 0.637 4.958 4.320 0.000 0.000 0.197 440 K C 0.416 177.026 176.600 0.018 0.000 1.127 440 K CA 0.366 56.650 56.287 -0.006 0.000 0.950 440 K CB 0.117 32.590 32.500 -0.044 0.000 1.017 440 K HN 0.370 nan 8.250 nan 0.000 0.519 441 L N 2.335 123.586 121.223 0.047 0.000 2.406 441 L HA 0.497 4.838 4.340 0.000 0.000 0.270 441 L C -2.251 174.706 176.870 0.144 0.000 0.982 441 L CA -0.621 54.264 54.840 0.076 0.000 0.843 441 L CB 2.108 44.124 42.059 -0.071 0.000 1.225 441 L HN 0.203 nan 8.230 nan 0.000 0.412 442 D N 3.359 123.929 120.400 0.283 0.000 2.419 442 D HA 0.417 5.057 4.640 0.000 0.000 0.234 442 D C -0.722 175.776 176.300 0.330 0.000 1.014 442 D CA -0.343 53.839 54.000 0.304 0.000 0.919 442 D CB 2.769 43.790 40.800 0.369 0.000 1.366 442 D HN 0.205 nan 8.370 nan 0.000 0.490 443 V N 2.231 122.244 119.914 0.165 0.000 2.508 443 V HA 0.035 4.155 4.120 0.000 0.000 0.281 443 V C 0.740 176.595 176.094 -0.398 0.000 1.041 443 V CA -0.498 61.783 62.300 -0.032 0.000 1.016 443 V CB 0.593 32.369 31.823 -0.079 0.000 0.984 443 V HN 0.418 nan 8.190 nan 0.000 0.478 444 N N 4.847 123.330 118.700 -0.362 0.000 2.402 444 N HA 0.089 4.829 4.740 0.000 0.000 0.259 444 N C 0.886 176.090 175.510 -0.510 0.000 1.167 444 N CA 0.027 52.699 53.050 -0.630 0.000 0.949 444 N CB 0.715 39.141 38.487 -0.102 0.000 1.212 444 N HN 0.578 nan 8.380 nan 0.000 0.493 445 K N 1.259 121.236 120.400 -0.705 0.000 2.504 445 K HA 0.043 4.364 4.320 0.000 0.000 0.195 445 K C 1.288 177.808 176.600 -0.134 0.000 1.036 445 K CA 0.514 56.623 56.287 -0.297 0.000 0.984 445 K CB 0.364 32.755 32.500 -0.181 0.000 0.788 445 K HN 0.348 nan 8.250 nan 0.000 0.488 446 S N 0.738 116.388 115.700 -0.083 0.000 2.441 446 S HA 0.049 4.519 4.470 0.000 0.000 0.224 446 S C 1.384 175.951 174.600 -0.055 0.000 1.043 446 S CA 0.649 58.828 58.200 -0.036 0.000 0.948 446 S CB 0.223 63.433 63.200 0.018 0.000 0.810 446 S HN 0.224 nan 8.310 nan 0.000 0.504 447 K N 0.963 121.335 120.400 -0.047 0.000 2.379 447 K HA 0.159 4.479 4.320 0.000 0.000 0.194 447 K C -0.048 176.602 176.600 0.085 0.000 1.031 447 K CA 0.286 56.575 56.287 0.003 0.000 1.037 447 K CB 0.275 32.759 32.500 -0.028 0.000 0.824 447 K HN 0.107 nan 8.250 nan 0.000 0.516 448 T N 2.779 117.303 114.554 -0.050 0.000 2.814 448 T HA 0.072 4.422 4.350 0.000 0.000 0.297 448 T C -0.244 174.419 174.700 -0.061 0.000 0.956 448 T CA -0.058 61.961 62.100 -0.134 0.000 1.123 448 T CB 0.249 68.987 68.868 -0.216 0.000 0.902 448 T HN 0.361 nan 8.240 nan 0.000 0.528 449 H N 0.874 119.887 119.070 -0.094 0.000 2.948 449 H HA 0.549 5.106 4.556 0.000 0.000 0.315 449 H C -1.739 173.521 175.328 -0.115 0.000 1.360 449 H CA -1.217 54.756 56.048 -0.125 0.000 1.125 449 H CB 0.781 30.447 29.762 -0.160 0.000 1.844 449 H HN 0.414 nan 8.280 nan 0.000 0.529 450 I N 1.598 122.192 120.570 0.040 0.000 2.436 450 I HA 0.243 4.413 4.170 0.000 0.000 0.289 450 I C -0.429 175.706 176.117 0.031 0.000 1.010 450 I CA -0.619 60.674 61.300 -0.012 0.000 1.098 450 I CB 2.058 40.022 38.000 -0.059 0.000 1.266 450 I HN 0.419 nan 8.210 nan 0.000 0.434 451 S N 5.272 120.972 115.700 0.001 0.000 2.433 451 S HA 0.484 4.954 4.470 0.000 0.000 0.310 451 S C -0.288 174.241 174.600 -0.117 0.000 1.097 451 S CA -0.614 57.541 58.200 -0.075 0.000 1.103 451 S CB 1.623 64.749 63.200 -0.123 0.000 0.992 451 S HN 0.302 nan 8.310 nan 0.000 0.469 452 V N 4.612 124.483 119.914 -0.073 0.000 2.313 452 V HA 0.316 4.436 4.120 0.000 0.000 0.278 452 V C 0.059 176.124 176.094 -0.048 0.000 1.017 452 V CA -0.897 61.374 62.300 -0.049 0.000 0.823 452 V CB 0.454 32.265 31.823 -0.020 0.000 1.010 452 V HN 0.950 nan 8.190 nan 0.000 0.443 453 N N 4.378 123.058 118.700 -0.033 0.000 2.708 453 N HA -0.233 4.507 4.740 0.000 0.000 0.251 453 N C 1.292 176.799 175.510 -0.005 0.000 1.017 453 N CA 1.650 54.702 53.050 0.004 0.000 0.742 453 N CB -1.047 37.411 38.487 -0.047 0.000 0.943 453 N HN 1.419 nan 8.380 nan 0.000 0.539 454 G N -1.032 107.739 108.800 -0.049 0.000 2.179 454 G HA2 -0.401 3.559 3.960 0.000 0.000 0.260 454 G HA3 -0.401 3.559 3.960 0.000 0.000 0.260 454 G C 0.133 175.066 174.900 0.055 0.000 0.977 454 G CA 0.455 45.551 45.100 -0.005 0.000 0.641 454 G HN 0.705 nan 8.290 nan 0.000 0.533 455 R N 0.892 121.407 120.500 0.024 0.000 2.296 455 R HA 0.425 4.766 4.340 0.000 0.000 0.323 455 R C 0.252 176.545 176.300 -0.011 0.000 1.067 455 R CA -0.232 55.893 56.100 0.041 0.000 0.946 455 R CB 0.222 30.534 30.300 0.019 0.000 0.991 455 R HN 0.241 nan 8.270 nan 0.000 0.448 456 K N 5.658 126.047 120.400 -0.019 0.000 2.248 456 K HA 0.230 4.550 4.320 0.000 0.000 0.281 456 K C -0.843 175.616 176.600 -0.236 0.000 1.054 456 K CA -0.303 55.844 56.287 -0.234 0.000 0.903 456 K CB 0.651 32.786 32.500 -0.608 0.000 1.077 456 K HN 0.531 nan 8.250 nan 0.000 0.474 457 I N 5.330 125.800 120.570 -0.168 0.000 2.362 457 I HA 0.333 4.503 4.170 0.000 0.000 0.289 457 I C 0.402 176.446 176.117 -0.121 0.000 0.994 457 I CA -1.055 60.156 61.300 -0.148 0.000 1.158 457 I CB 1.336 39.282 38.000 -0.090 0.000 1.315 457 I HN 0.491 nan 8.210 nan 0.000 0.451 458 R N 5.729 126.136 120.500 -0.155 0.000 2.726 458 R HA 0.527 4.868 4.340 0.000 0.000 0.272 458 R C -0.332 175.916 176.300 -0.087 0.000 1.097 458 R CA -0.299 55.740 56.100 -0.102 0.000 1.198 458 R CB 0.662 30.907 30.300 -0.093 0.000 1.114 458 R HN 0.484 nan 8.270 nan 0.000 0.550 459 M N 0.327 119.877 119.600 -0.083 0.000 2.644 459 M HA 0.344 4.824 4.480 0.000 0.000 0.304 459 M C -0.042 176.196 176.300 -0.103 0.000 1.215 459 M CA -0.990 54.242 55.300 -0.114 0.000 0.871 459 M CB 1.839 34.354 32.600 -0.143 0.000 1.740 459 M HN 0.438 nan 8.290 nan 0.000 0.464 460 R N -0.290 120.134 120.500 -0.128 0.000 2.393 460 R HA 0.821 5.162 4.340 0.000 0.000 0.315 460 R C -1.254 174.957 176.300 -0.147 0.000 0.952 460 R CA -0.674 55.365 56.100 -0.100 0.000 0.842 460 R CB -0.429 29.830 30.300 -0.069 0.000 1.163 460 R HN 0.848 nan 8.270 nan 0.000 0.450 461 c N 3.685 122.225 118.600 -0.101 0.000 2.455 461 c HA 0.873 5.444 4.570 0.000 0.000 0.320 461 c C -0.047 174.035 174.090 -0.013 0.000 1.226 461 c CA -0.840 55.430 56.329 -0.098 0.000 1.569 461 c CB 0.943 43.394 42.510 -0.099 0.000 2.200 461 c HN 1.141 nan 8.230 nan 0.000 0.491 462 R N 1.436 121.957 120.500 0.034 0.000 2.740 462 R HA 0.812 5.152 4.340 0.000 0.000 0.273 462 R C -0.816 175.550 176.300 0.109 0.000 0.998 462 R CA -0.459 55.690 56.100 0.081 0.000 0.900 462 R CB 1.272 31.631 30.300 0.099 0.000 1.223 462 R HN 0.717 nan 8.270 nan 0.000 0.466 463 A N 3.268 126.143 122.820 0.091 0.000 2.477 463 A HA 0.450 4.771 4.320 0.000 0.000 0.246 463 A C 0.419 178.053 177.584 0.083 0.000 1.078 463 A CA -0.370 51.719 52.037 0.087 0.000 0.770 463 A CB -0.157 18.887 19.000 0.074 0.000 1.011 463 A HN 0.750 nan 8.150 nan 0.000 0.494 464 I N -1.525 119.090 120.570 0.075 0.000 3.457 464 I HA 0.584 4.754 4.170 0.000 0.000 0.307 464 I C -1.000 175.135 176.117 0.030 0.000 1.138 464 I CA -1.344 59.982 61.300 0.043 0.000 0.974 464 I CB 1.211 39.224 38.000 0.022 0.000 1.324 464 I HN 0.365 nan 8.210 nan 0.000 0.485 465 D N 1.326 121.732 120.400 0.010 0.000 2.399 465 D HA 0.371 5.011 4.640 0.000 0.000 0.241 465 D C 0.888 177.199 176.300 0.017 0.000 1.133 465 D CA 1.414 55.420 54.000 0.011 0.000 0.890 465 D CB 0.882 41.681 40.800 -0.001 0.000 1.201 465 D HN 1.101 nan 8.370 nan 0.000 0.432 466 G N 1.695 110.508 108.800 0.021 0.000 2.171 466 G HA2 -0.268 3.692 3.960 0.000 0.000 0.238 466 G HA3 -0.268 3.692 3.960 0.000 0.000 0.238 466 G C -0.184 174.736 174.900 0.033 0.000 1.039 466 G CA 0.022 45.136 45.100 0.023 0.000 0.759 466 G HN 0.648 nan 8.290 nan 0.000 0.501 467 D N -2.243 118.180 120.400 0.038 0.000 2.718 467 D HA -0.143 4.497 4.640 0.000 0.000 0.242 467 D C 0.351 176.687 176.300 0.059 0.000 1.123 467 D CA 1.480 55.508 54.000 0.047 0.000 0.690 467 D CB -1.368 39.454 40.800 0.037 0.000 1.059 467 D HN 0.986 nan 8.370 nan 0.000 0.429 468 V N 0.200 120.153 119.914 0.065 0.000 2.709 468 V HA 0.527 4.647 4.120 0.000 0.000 0.308 468 V C 0.443 176.593 176.094 0.094 0.000 1.062 468 V CA -0.520 61.828 62.300 0.079 0.000 0.901 468 V CB 2.587 34.448 31.823 0.062 0.000 1.003 468 V HN 0.099 nan 8.190 nan 0.000 0.425 469 T N 4.820 119.440 114.554 0.110 0.000 2.797 469 T HA 0.530 4.880 4.350 0.000 0.000 0.279 469 T C -0.937 173.850 174.700 0.145 0.000 0.991 469 T CA -0.157 62.010 62.100 0.111 0.000 0.979 469 T CB 0.924 69.838 68.868 0.076 0.000 0.943 469 T HN 0.440 nan 8.240 nan 0.000 0.444 470 F N 3.757 123.701 119.950 -0.010 0.000 2.404 470 F HA 0.575 5.102 4.527 0.000 0.000 0.354 470 F C -0.679 175.101 175.800 -0.033 0.000 1.122 470 F CA -1.583 56.402 58.000 -0.026 0.000 1.080 470 F CB 0.218 39.205 39.000 -0.023 0.000 1.131 470 F HN 0.487 nan 8.300 nan 0.000 0.471 471 c N 7.011 125.274 118.600 -0.562 0.000 2.379 471 c HA 0.606 5.177 4.570 0.000 0.000 0.323 471 c C -0.059 173.548 174.090 -0.805 0.000 1.262 471 c CA -0.939 55.048 56.329 -0.569 0.000 1.581 471 c CB 1.143 43.473 42.510 -0.300 0.000 2.221 471 c HN 0.894 nan 8.230 nan 0.000 0.497 472 R N 3.973 124.071 120.500 -0.670 0.000 2.460 472 R HA 0.486 4.826 4.340 0.000 0.000 0.303 472 R C -2.611 173.539 176.300 -0.250 0.000 0.968 472 R CA -1.307 54.510 56.100 -0.471 0.000 0.889 472 R CB 1.598 31.679 30.300 -0.365 0.000 1.123 472 R HN 0.462 nan 8.270 nan 0.000 0.455 473 P HA -0.002 nan 4.420 nan 0.000 0.271 473 P C -0.533 176.710 177.300 -0.095 0.000 1.218 473 P CA -0.048 62.976 63.100 -0.126 0.000 0.780 473 P CB 1.061 32.697 31.700 -0.106 0.000 0.901 474 K N 1.605 121.956 120.400 -0.082 0.000 2.057 474 K HA -0.007 4.314 4.320 0.000 0.000 0.206 474 K C 0.323 176.900 176.600 -0.038 0.000 1.050 474 K CA 1.075 57.327 56.287 -0.058 0.000 0.935 474 K CB 0.022 32.485 32.500 -0.062 0.000 0.715 474 K HN 0.413 nan 8.250 nan 0.000 0.439 475 S N 1.437 117.113 115.700 -0.040 0.000 2.621 475 S HA 0.405 4.875 4.470 0.000 0.000 0.302 475 S C -2.674 171.918 174.600 -0.013 0.000 1.093 475 S CA -1.507 56.687 58.200 -0.010 0.000 1.017 475 S CB 1.837 65.039 63.200 0.004 0.000 1.077 475 S HN 0.062 nan 8.310 nan 0.000 0.517 476 P HA 0.165 nan 4.420 nan 0.000 0.267 476 P C -1.198 176.079 177.300 -0.038 0.000 1.205 476 P CA -0.128 62.956 63.100 -0.028 0.000 0.765 476 P CB 0.330 32.072 31.700 0.069 0.000 0.828 477 V N 5.647 125.472 119.914 -0.148 0.000 2.394 477 V HA 0.332 4.452 4.120 0.000 0.000 0.282 477 V C -0.492 175.453 176.094 -0.248 0.000 1.031 477 V CA -0.179 62.055 62.300 -0.110 0.000 0.881 477 V CB 0.189 31.960 31.823 -0.087 0.000 0.982 477 V HN 0.432 nan 8.190 nan 0.000 0.451 478 Y N 3.261 123.576 120.300 0.025 0.000 2.462 478 Y HA 0.726 5.276 4.550 0.000 0.000 0.346 478 Y C 0.038 175.952 175.900 0.024 0.000 0.976 478 Y CA -0.981 57.144 58.100 0.042 0.000 1.044 478 Y CB 2.335 40.802 38.460 0.012 0.000 1.230 478 Y HN 0.526 nan 8.280 nan 0.000 0.455 479 V N -0.271 119.778 119.914 0.225 0.000 3.001 479 V HA 1.130 5.250 4.120 0.000 0.000 0.314 479 V C -0.204 175.963 176.094 0.120 0.000 1.099 479 V CA -0.371 62.015 62.300 0.144 0.000 0.989 479 V CB 1.532 33.471 31.823 0.192 0.000 1.040 479 V HN 1.039 nan 8.190 nan 0.000 0.434 480 G N 0.841 109.684 108.800 0.072 0.000 2.341 480 G HA2 0.227 4.187 3.960 0.000 0.000 0.299 480 G HA3 0.227 4.187 3.960 0.000 0.000 0.299 480 G C -1.488 173.460 174.900 0.081 0.000 1.274 480 G CA -0.622 44.522 45.100 0.073 0.000 0.853 480 G HN 0.983 nan 8.290 nan 0.000 0.493 481 N N 0.699 119.468 118.700 0.116 0.000 2.427 481 N HA 0.434 5.174 4.740 0.000 0.000 0.269 481 N C 1.264 176.828 175.510 0.090 0.000 1.235 481 N CA 1.733 54.872 53.050 0.149 0.000 0.934 481 N CB 0.436 39.000 38.487 0.128 0.000 1.121 481 N HN 1.989 nan 8.380 nan 0.000 0.480 482 G N 1.919 110.685 108.800 -0.057 0.000 2.194 482 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 482 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 482 G C -0.473 173.956 174.900 -0.784 0.000 0.987 482 G CA 0.229 45.158 45.100 -0.284 0.000 0.635 482 G HN 0.591 nan 8.290 nan 0.000 0.520 483 V N 1.885 121.237 119.914 -0.937 0.000 2.419 483 V HA 0.605 4.725 4.120 0.000 0.000 0.287 483 V C -0.323 175.456 176.094 -0.524 0.000 1.017 483 V CA -0.839 61.029 62.300 -0.720 0.000 0.844 483 V CB 1.171 32.657 31.823 -0.561 0.000 1.011 483 V HN 0.472 nan 8.190 nan 0.000 0.429 484 H N 2.161 121.242 119.070 0.019 0.000 2.679 484 H HA 0.906 5.462 4.556 0.000 0.000 0.367 484 H C -0.026 175.405 175.328 0.171 0.000 1.162 484 H CA -0.515 55.598 56.048 0.108 0.000 1.181 484 H CB 2.148 31.971 29.762 0.101 0.000 1.693 484 H HN 0.791 nan 8.280 nan 0.000 0.538 485 A N 1.590 124.580 122.820 0.282 0.000 2.413 485 A HA 0.491 4.811 4.320 0.000 0.000 0.307 485 A C -0.902 176.752 177.584 0.116 0.000 1.087 485 A CA -0.809 51.295 52.037 0.112 0.000 0.750 485 A CB 1.243 20.277 19.000 0.057 0.000 1.296 485 A HN 0.765 nan 8.150 nan 0.000 0.423 486 N N 0.512 119.155 118.700 -0.095 0.000 2.446 486 N HA 0.460 5.200 4.740 0.000 0.000 0.265 486 N C -1.264 174.199 175.510 -0.078 0.000 0.975 486 N CA -0.409 52.599 53.050 -0.069 0.000 0.928 486 N CB 1.101 39.461 38.487 -0.212 0.000 1.160 486 N HN 0.567 nan 8.380 nan 0.000 0.495 487 L N 4.051 125.235 121.223 -0.065 0.000 2.315 487 L HA 0.335 4.675 4.340 0.000 0.000 0.283 487 L C -0.823 175.964 176.870 -0.138 0.000 1.089 487 L CA -0.258 54.508 54.840 -0.123 0.000 0.833 487 L CB -0.104 41.875 42.059 -0.134 0.000 1.170 487 L HN 0.675 nan 8.230 nan 0.000 0.442 488 H N 3.961 122.799 119.070 -0.386 0.000 2.581 488 H HA 0.541 5.097 4.556 0.000 0.000 0.308 488 H C -1.184 173.909 175.328 -0.392 0.000 1.040 488 H CA -0.581 55.209 56.048 -0.431 0.000 1.231 488 H CB 0.957 30.268 29.762 -0.753 0.000 1.396 488 H HN 0.460 nan 8.280 nan 0.000 0.467 489 V N 4.596 124.138 119.914 -0.620 0.000 2.383 489 V HA 0.531 4.651 4.120 0.000 0.000 0.275 489 V C 0.250 175.904 176.094 -0.734 0.000 1.036 489 V CA -0.373 61.575 62.300 -0.587 0.000 0.889 489 V CB 0.969 32.516 31.823 -0.461 0.000 0.985 489 V HN 0.969 nan 8.190 nan 0.000 0.459 490 A N 5.806 128.287 122.820 -0.565 0.000 2.267 490 A HA 0.808 5.129 4.320 0.000 0.000 0.315 490 A C -0.814 176.604 177.584 -0.277 0.000 1.297 490 A CA -0.336 51.497 52.037 -0.339 0.000 0.865 490 A CB 0.092 19.019 19.000 -0.123 0.000 1.165 490 A HN 0.572 nan 8.150 nan 0.000 0.513 491 F N 0.915 120.876 119.950 0.018 0.000 2.379 491 F HA 0.460 4.987 4.527 0.000 0.000 0.332 491 F C 0.624 176.553 175.800 0.215 0.000 1.096 491 F CA -0.007 58.033 58.000 0.067 0.000 1.105 491 F CB 1.303 40.292 39.000 -0.019 0.000 1.189 491 F HN 0.717 nan 8.300 nan 0.000 0.515 492 H N 1.656 120.969 119.070 0.406 0.000 2.489 492 H HA 0.476 5.032 4.556 0.001 0.000 0.343 492 H C -0.708 174.854 175.328 0.389 0.000 1.086 492 H CA -1.048 55.241 56.048 0.401 0.000 1.198 492 H CB 1.042 31.055 29.762 0.418 0.000 1.490 492 H HN 0.601 nan 8.280 nan 0.000 0.504 493 R N 3.131 123.521 120.500 -0.184 0.000 2.196 493 R HA 0.173 4.513 4.340 0.000 0.000 0.340 493 R C 0.025 176.078 176.300 -0.411 0.000 1.043 493 R CA 0.309 56.267 56.100 -0.237 0.000 0.883 493 R CB 0.408 30.444 30.300 -0.440 0.000 1.078 493 R HN 0.778 nan 8.270 nan 0.000 0.462 494 S N 1.417 117.055 115.700 -0.103 0.000 2.557 494 S HA 0.122 4.593 4.470 0.000 0.000 0.223 494 S C 0.112 174.711 174.600 -0.002 0.000 0.969 494 S CA -0.269 57.956 58.200 0.042 0.000 0.927 494 S CB 0.435 63.771 63.200 0.226 0.000 0.806 494 S HN 0.379 nan 8.310 nan 0.000 0.489 495 S N 0.578 116.234 115.700 -0.073 0.000 2.562 495 S HA 0.437 4.908 4.470 0.000 0.000 0.274 495 S C 0.727 175.252 174.600 -0.126 0.000 1.160 495 S CA 0.029 58.186 58.200 -0.071 0.000 0.933 495 S CB 1.391 64.566 63.200 -0.041 0.000 1.100 495 S HN 0.408 nan 8.310 nan 0.000 0.468 496 S N 2.993 118.629 115.700 -0.106 0.000 2.368 496 S HA 0.009 4.480 4.470 0.000 0.000 0.225 496 S C 0.969 175.496 174.600 -0.122 0.000 1.030 496 S CA 1.446 59.575 58.200 -0.119 0.000 0.999 496 S CB -1.278 61.875 63.200 -0.079 0.000 0.844 496 S HN 1.359 nan 8.310 nan 0.000 0.459 497 E N 2.165 122.311 120.200 -0.090 0.000 2.966 497 E HA 0.354 4.704 4.350 0.000 0.000 0.254 497 E C 0.237 176.756 176.600 -0.135 0.000 0.923 497 E CA 0.734 57.087 56.400 -0.078 0.000 0.960 497 E CB -1.463 28.212 29.700 -0.042 0.000 0.901 497 E HN 1.057 nan 8.360 nan 0.000 0.525 498 K N 0.218 120.521 120.400 -0.161 0.000 2.336 498 K HA 0.675 4.995 4.320 0.000 0.000 0.262 498 K C 0.555 176.893 176.600 -0.437 0.000 0.992 498 K CA 0.398 56.521 56.287 -0.273 0.000 0.927 498 K CB 0.243 32.591 32.500 -0.253 0.000 0.956 498 K HN 1.972 nan 8.250 nan 0.000 0.495 499 I N 2.271 122.587 120.570 -0.422 0.000 2.377 499 I HA 0.595 4.765 4.170 0.000 0.000 0.293 499 I C -0.215 175.625 176.117 -0.460 0.000 0.987 499 I CA -1.121 59.952 61.300 -0.378 0.000 1.185 499 I CB 0.276 38.166 38.000 -0.183 0.000 1.341 499 I HN 0.860 nan 8.210 nan 0.000 0.455 500 H N 3.204 122.251 119.070 -0.037 0.000 2.463 500 H HA 0.447 5.003 4.556 0.000 0.000 0.332 500 H C 1.494 176.802 175.328 -0.033 0.000 1.127 500 H CA 0.128 56.157 56.048 -0.031 0.000 1.238 500 H CB 1.659 31.406 29.762 -0.025 0.000 1.478 500 H HN 0.761 nan 8.280 nan 0.000 0.499 501 S N 0.832 116.578 115.700 0.078 0.000 2.488 501 S HA -0.264 4.206 4.470 0.000 0.000 0.246 501 S C 1.536 176.154 174.600 0.030 0.000 0.992 501 S CA 1.326 59.544 58.200 0.029 0.000 0.963 501 S CB -0.702 62.513 63.200 0.025 0.000 0.754 501 S HN 0.838 nan 8.310 nan 0.000 0.519 502 N N 0.240 118.970 118.700 0.050 0.000 2.177 502 N HA 0.301 5.042 4.740 0.000 0.000 0.218 502 N C 1.221 176.752 175.510 0.035 0.000 1.182 502 N CA 0.289 53.357 53.050 0.031 0.000 0.882 502 N CB -0.271 38.226 38.487 0.017 0.000 1.052 502 N HN 0.665 nan 8.380 nan 0.000 0.519 503 E N -0.371 119.862 120.200 0.055 0.000 2.230 503 E HA 0.168 4.519 4.350 0.000 0.000 0.192 503 E C 0.177 176.788 176.600 0.019 0.000 0.987 503 E CA -0.046 56.385 56.400 0.052 0.000 0.841 503 E CB 0.150 29.902 29.700 0.087 0.000 0.783 503 E HN 0.660 nan 8.360 nan 0.000 0.481 504 I N 0.724 121.295 120.570 0.002 0.000 2.395 504 I HA -0.006 4.164 4.170 0.000 0.000 0.289 504 I C 0.898 177.023 176.117 0.012 0.000 1.023 504 I CA -0.114 61.180 61.300 -0.010 0.000 1.350 504 I CB 1.397 39.370 38.000 -0.045 0.000 1.409 504 I HN 0.024 nan 8.210 nan 0.000 0.507 505 S N 3.579 119.289 115.700 0.017 0.000 2.355 505 S HA -0.093 4.377 4.470 0.000 0.000 0.222 505 S C 0.808 175.433 174.600 0.042 0.000 1.031 505 S CA 0.675 58.892 58.200 0.027 0.000 0.993 505 S CB -0.083 63.133 63.200 0.026 0.000 0.859 505 S HN 0.710 nan 8.310 nan 0.000 0.453 506 S N 1.633 117.362 115.700 0.049 0.000 2.525 506 S HA 0.300 4.770 4.470 0.000 0.000 0.290 506 S C -0.432 174.234 174.600 0.109 0.000 1.152 506 S CA -0.786 57.460 58.200 0.078 0.000 1.072 506 S CB 0.883 64.129 63.200 0.076 0.000 1.027 506 S HN 0.417 nan 8.310 nan 0.000 0.500 507 D N 1.821 122.321 120.400 0.167 0.000 2.571 507 D HA 0.168 4.809 4.640 0.000 0.000 0.239 507 D C -0.098 176.404 176.300 0.338 0.000 1.267 507 D CA -0.300 53.848 54.000 0.247 0.000 0.823 507 D CB -0.169 40.766 40.800 0.226 0.000 1.056 507 D HN 0.357 nan 8.370 nan 0.000 0.494 508 S N -0.657 115.154 115.700 0.185 0.000 2.632 508 S HA 0.697 5.167 4.470 0.000 0.000 0.289 508 S C -0.447 174.116 174.600 -0.062 0.000 1.115 508 S CA -0.930 57.214 58.200 -0.093 0.000 0.889 508 S CB 1.780 64.634 63.200 -0.578 0.000 1.116 508 S HN 0.119 nan 8.310 nan 0.000 0.486 509 I N 1.484 121.900 120.570 -0.258 0.000 2.354 509 I HA 0.532 4.703 4.170 0.000 0.000 0.292 509 I C 0.706 176.636 176.117 -0.312 0.000 0.989 509 I CA -0.572 60.596 61.300 -0.220 0.000 1.188 509 I CB 1.577 39.399 38.000 -0.297 0.000 1.342 509 I HN 0.923 nan 8.210 nan 0.000 0.457 510 G N 5.397 114.078 108.800 -0.199 0.000 2.371 510 G HA2 0.585 4.545 3.960 0.000 0.000 0.326 510 G HA3 0.585 4.545 3.960 0.000 0.000 0.326 510 G C -0.916 173.885 174.900 -0.164 0.000 1.127 510 G CA -0.311 44.671 45.100 -0.196 0.000 0.885 510 G HN 0.345 nan 8.290 nan 0.000 0.477 511 V N 2.955 122.759 119.914 -0.184 0.000 2.409 511 V HA 0.379 4.499 4.120 0.000 0.000 0.291 511 V C -0.023 175.962 176.094 -0.182 0.000 1.020 511 V CA -0.598 61.596 62.300 -0.177 0.000 0.848 511 V CB 1.359 33.055 31.823 -0.213 0.000 0.990 511 V HN 0.574 nan 8.190 nan 0.000 0.430 512 L N 4.497 125.638 121.223 -0.136 0.000 2.282 512 L HA 0.716 5.057 4.340 0.000 0.000 0.288 512 L C 1.000 177.742 176.870 -0.212 0.000 1.033 512 L CA 0.010 54.770 54.840 -0.134 0.000 0.807 512 L CB 1.449 43.497 42.059 -0.018 0.000 1.209 512 L HN 0.787 nan 8.230 nan 0.000 0.423 513 G N 1.574 110.189 108.800 -0.308 0.000 2.849 513 G HA2 0.280 4.240 3.960 0.000 0.000 0.174 513 G HA3 0.280 4.240 3.960 0.000 0.000 0.174 513 G C -0.751 174.132 174.900 -0.029 0.000 1.370 513 G CA -0.426 44.487 45.100 -0.310 0.000 1.040 513 G HN 0.530 nan 8.290 nan 0.000 0.582 514 Y N -0.755 119.664 120.300 0.197 0.000 2.426 514 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 514 Y C 0.688 176.644 175.900 0.093 0.000 1.256 514 Y CA -1.018 57.175 58.100 0.154 0.000 1.451 514 Y CB 0.385 38.959 38.460 0.189 0.000 1.342 514 Y HN 0.476 nan 8.280 nan 0.000 0.600 515 Q N 3.359 123.322 119.800 0.271 0.000 2.314 515 Q HA 0.308 4.648 4.340 0.000 0.000 0.258 515 Q C -1.018 175.128 176.000 0.244 0.000 0.954 515 Q CA -0.656 55.245 55.803 0.162 0.000 0.890 515 Q CB 0.664 29.464 28.738 0.104 0.000 1.210 515 Q HN 0.901 nan 8.270 nan 0.000 0.410 516 K N 0.765 121.256 120.400 0.150 0.000 2.469 516 K HA 0.564 4.884 4.320 0.000 0.000 0.268 516 K C -1.317 175.325 176.600 0.070 0.000 1.027 516 K CA -0.952 55.428 56.287 0.155 0.000 0.893 516 K CB 1.450 34.074 32.500 0.207 0.000 1.460 516 K HN 0.337 nan 8.250 nan 0.000 0.449 517 T N 1.063 115.650 114.554 0.055 0.000 2.767 517 T HA 0.427 4.777 4.350 0.000 0.000 0.284 517 T C -0.826 173.869 174.700 -0.007 0.000 0.973 517 T CA -0.667 61.446 62.100 0.020 0.000 0.996 517 T CB 1.176 70.055 68.868 0.017 0.000 0.927 517 T HN 0.331 nan 8.240 nan 0.000 0.456 518 V N 3.150 123.051 119.914 -0.022 0.000 2.531 518 V HA 0.365 4.485 4.120 0.000 0.000 0.301 518 V C 0.167 176.218 176.094 -0.073 0.000 1.034 518 V CA -0.694 61.579 62.300 -0.046 0.000 0.865 518 V CB 1.499 33.310 31.823 -0.020 0.000 0.995 518 V HN 1.046 nan 8.190 nan 0.000 0.424 519 D N 3.727 124.036 120.400 -0.152 0.000 2.723 519 D HA -0.239 4.401 4.640 0.000 0.000 0.236 519 D C 0.523 176.776 176.300 -0.078 0.000 1.138 519 D CA 1.492 55.400 54.000 -0.154 0.000 0.676 519 D CB -1.409 39.369 40.800 -0.037 0.000 1.069 519 D HN 1.104 nan 8.370 nan 0.000 0.430 520 H N -2.505 116.569 119.070 0.007 0.000 2.861 520 H HA -0.177 4.379 4.556 0.000 0.000 0.289 520 H C -0.293 175.035 175.328 0.000 0.000 1.176 520 H CA 1.348 57.398 56.048 0.003 0.000 1.146 520 H CB -1.558 28.204 29.762 0.001 0.000 1.330 520 H HN 0.272 nan 8.280 nan 0.000 0.379 521 T N 0.582 115.172 114.554 0.059 0.000 2.912 521 T HA 0.327 4.677 4.350 0.000 0.000 0.299 521 T C -0.142 174.569 174.700 0.018 0.000 1.052 521 T CA -1.269 60.853 62.100 0.037 0.000 0.996 521 T CB 2.127 71.009 68.868 0.024 0.000 1.070 521 T HN 0.032 nan 8.240 nan 0.000 0.465 522 K N 2.731 123.139 120.400 0.014 0.000 2.297 522 K HA 0.567 4.888 4.320 0.000 0.000 0.286 522 K C 0.041 176.640 176.600 -0.001 0.000 1.053 522 K CA -0.330 55.963 56.287 0.011 0.000 0.940 522 K CB 0.998 33.503 32.500 0.009 0.000 1.019 522 K HN 0.573 nan 8.250 nan 0.000 0.475 523 V N -0.108 119.806 119.914 0.000 0.000 3.130 523 V HA 0.538 4.659 4.120 0.000 0.000 0.310 523 V C -0.616 175.465 176.094 -0.020 0.000 1.158 523 V CA -1.271 61.018 62.300 -0.018 0.000 1.029 523 V CB 2.180 33.990 31.823 -0.021 0.000 1.057 523 V HN 0.598 nan 8.190 nan 0.000 0.436 524 N N 1.114 119.787 118.700 -0.046 0.000 2.430 524 N HA 0.536 5.276 4.740 0.000 0.000 0.292 524 N C -0.267 175.182 175.510 -0.101 0.000 1.051 524 N CA -0.170 52.842 53.050 -0.064 0.000 0.917 524 N CB 1.667 40.117 38.487 -0.061 0.000 1.164 524 N HN 0.978 nan 8.380 nan 0.000 0.484 525 S N 1.627 117.213 115.700 -0.190 0.000 2.558 525 S HA -0.045 4.425 4.470 0.000 0.000 0.293 525 S C -0.175 174.359 174.600 -0.110 0.000 1.292 525 S CA 0.245 58.330 58.200 -0.193 0.000 1.063 525 S CB 0.068 62.992 63.200 -0.460 0.000 0.831 525 S HN 0.482 nan 8.310 nan 0.000 0.499 526 K N 3.937 124.332 120.400 -0.008 0.000 2.443 526 K HA 0.601 4.921 4.320 0.000 0.000 0.252 526 K C -1.813 174.755 176.600 -0.052 0.000 0.933 526 K CA -0.755 55.493 56.287 -0.065 0.000 0.792 526 K CB 0.801 33.250 32.500 -0.084 0.000 1.185 526 K HN 0.535 nan 8.250 nan 0.000 0.425 527 L N 1.856 123.040 121.223 -0.066 0.000 2.362 527 L HA 0.522 4.862 4.340 0.000 0.000 0.271 527 L C -0.714 176.038 176.870 -0.198 0.000 1.002 527 L CA -0.434 54.413 54.840 0.011 0.000 0.818 527 L CB 2.304 44.441 42.059 0.131 0.000 1.298 527 L HN 0.537 nan 8.230 nan 0.000 0.420 528 S N 2.516 117.981 115.700 -0.392 0.000 2.538 528 S HA 0.773 5.244 4.470 0.000 0.000 0.288 528 S C -0.908 173.219 174.600 -0.789 0.000 1.108 528 S CA -0.575 57.254 58.200 -0.617 0.000 0.971 528 S CB 1.502 64.278 63.200 -0.707 0.000 1.041 528 S HN 0.358 nan 8.310 nan 0.000 0.483 529 L N 2.792 123.533 121.223 -0.804 0.000 2.346 529 L HA 0.628 4.969 4.340 0.000 0.000 0.276 529 L C -1.381 175.137 176.870 -0.587 0.000 1.006 529 L CA -0.662 53.762 54.840 -0.693 0.000 0.817 529 L CB 1.253 42.702 42.059 -1.016 0.000 1.272 529 L HN 0.562 nan 8.230 nan 0.000 0.421 530 F N 1.522 121.540 119.950 0.112 0.000 2.421 530 F HA 0.428 4.956 4.527 0.000 0.000 0.337 530 F C 0.157 176.129 175.800 0.286 0.000 1.105 530 F CA -0.375 57.723 58.000 0.164 0.000 1.049 530 F CB 1.086 40.129 39.000 0.072 0.000 1.139 530 F HN 0.140 nan 8.300 nan 0.000 0.479 531 F N 1.540 121.695 119.950 0.341 0.000 2.410 531 F HA 0.215 4.742 4.527 0.000 0.000 0.334 531 F C 0.488 176.289 175.800 0.002 0.000 1.134 531 F CA -0.601 57.432 58.000 0.056 0.000 1.227 531 F CB 0.717 39.719 39.000 0.003 0.000 1.194 531 F HN 0.403 nan 8.300 nan 0.000 0.571 532 E N 3.615 123.897 120.200 0.137 0.000 2.129 532 E HA 0.369 4.719 4.350 0.000 0.000 0.268 532 E C -1.110 175.495 176.600 0.007 0.000 0.900 532 E CA -0.420 56.011 56.400 0.051 0.000 0.755 532 E CB 0.766 30.463 29.700 -0.005 0.000 1.117 532 E HN 0.486 nan 8.360 nan 0.000 0.410 533 I N 5.992 126.558 120.570 -0.006 0.000 2.325 533 I HA 0.258 4.428 4.170 0.000 0.000 0.291 533 I C 0.006 176.108 176.117 -0.025 0.000 1.019 533 I CA -0.087 61.183 61.300 -0.050 0.000 1.302 533 I CB 0.630 38.590 38.000 -0.068 0.000 1.401 533 I HN 0.453 nan 8.210 nan 0.000 0.485 534 K N 3.303 123.688 120.400 -0.025 0.000 2.579 534 K HA 0.491 4.811 4.320 0.000 0.000 0.284 534 K C -0.957 175.641 176.600 -0.003 0.000 0.990 534 K CA -0.813 55.468 56.287 -0.010 0.000 0.880 534 K CB 1.284 33.780 32.500 -0.006 0.000 1.488 534 K HN 0.335 nan 8.250 nan 0.000 0.425 535 S N 0.000 115.701 115.700 0.002 0.000 2.498 535 S HA 0.000 4.470 4.470 0.000 0.000 0.327 535 S CA 0.000 58.204 58.200 0.006 0.000 1.107 535 S CB 0.000 63.203 63.200 0.005 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517