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 1ycf_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.248 58.200 0.079 0.000 1.107 2 S CB 0.000 63.244 63.200 0.073 0.000 0.593 3 Q N 1.879 121.739 119.800 0.100 0.000 2.257 3 Q HA 0.612 4.952 4.340 -0.000 0.000 0.262 3 Q C -2.764 173.320 176.000 0.140 0.000 0.997 3 Q CA -2.086 53.770 55.803 0.088 0.000 0.873 3 Q CB 1.131 29.918 28.738 0.082 0.000 1.312 3 Q HN 0.356 nan 8.270 nan 0.000 0.450 4 P HA 0.208 nan 4.420 nan 0.000 0.274 4 P C -0.953 176.509 177.300 0.271 0.000 1.237 4 P CA -0.299 62.863 63.100 0.104 0.000 0.793 4 P CB 0.689 32.353 31.700 -0.059 0.000 0.977 5 V N 0.830 121.022 119.914 0.463 0.000 2.525 5 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 5 V C -0.020 176.399 176.094 0.542 0.000 1.034 5 V CA -1.045 61.535 62.300 0.466 0.000 0.863 5 V CB 1.447 33.532 31.823 0.435 0.000 0.999 5 V HN 0.659 nan 8.190 nan 0.000 0.423 6 A N 4.409 127.526 122.820 0.496 0.000 2.401 6 A HA 0.667 4.987 4.320 -0.000 0.000 0.259 6 A C 0.813 178.613 177.584 0.359 0.000 1.103 6 A CA -0.141 52.175 52.037 0.464 0.000 0.789 6 A CB 0.225 19.453 19.000 0.381 0.000 1.035 6 A HN 0.863 nan 8.150 nan 0.000 0.491 7 I N 0.569 121.311 120.570 0.286 0.000 2.867 7 I HA 0.075 4.245 4.170 -0.000 0.000 0.265 7 I C 1.200 177.337 176.117 0.032 0.000 1.162 7 I CA 1.215 62.674 61.300 0.264 0.000 1.471 7 I CB 0.279 38.435 38.000 0.260 0.000 1.123 7 I HN 0.725 nan 8.210 nan 0.000 0.440 8 T N -0.579 113.967 114.554 -0.014 0.000 2.700 8 T HA 0.083 4.433 4.350 -0.000 0.000 0.307 8 T C -1.852 172.776 174.700 -0.120 0.000 1.580 8 T CA -0.867 61.193 62.100 -0.066 0.000 0.992 8 T CB 0.993 69.813 68.868 -0.079 0.000 1.577 8 T HN 0.233 nan 8.240 nan 0.000 0.496 9 D N 0.844 121.187 120.400 -0.096 0.000 2.533 9 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 9 D C 1.325 177.502 176.300 -0.205 0.000 1.137 9 D CA 0.958 54.892 54.000 -0.109 0.000 0.867 9 D CB 0.270 41.043 40.800 -0.045 0.000 1.170 9 D HN 1.282 nan 8.370 nan 0.000 0.474 10 G N 2.284 110.891 108.800 -0.323 0.000 2.245 10 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 10 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 10 G C 0.359 174.948 174.900 -0.519 0.000 0.985 10 G CA 0.302 45.203 45.100 -0.332 0.000 0.625 10 G HN 0.633 nan 8.290 nan 0.000 0.536 11 I N 0.991 121.213 120.570 -0.579 0.000 2.354 11 I HA 0.502 4.672 4.170 -0.000 0.000 0.286 11 I C -0.556 175.336 176.117 -0.374 0.000 1.007 11 I CA -1.050 60.041 61.300 -0.349 0.000 1.167 11 I CB 0.887 38.801 38.000 -0.143 0.000 1.320 11 I HN 0.024 nan 8.210 nan 0.000 0.458 12 Y N 4.117 124.532 120.300 0.192 0.000 2.429 12 Y HA 0.297 4.847 4.550 -0.000 0.000 0.342 12 Y C -0.387 175.686 175.900 0.288 0.000 1.004 12 Y CA -1.049 57.186 58.100 0.224 0.000 1.075 12 Y CB 1.360 39.898 38.460 0.129 0.000 1.214 12 Y HN 0.527 nan 8.280 nan 0.000 0.455 13 W N 4.765 126.253 121.300 0.313 0.000 2.358 13 W HA 0.497 5.157 4.660 -0.000 0.000 0.307 13 W C -0.353 176.162 176.519 -0.006 0.000 1.203 13 W CA -1.125 56.262 57.345 0.070 0.000 1.279 13 W CB 0.928 30.410 29.460 0.036 0.000 1.264 13 W HN 0.327 nan 8.180 nan 0.000 0.474 14 V N 5.432 124.835 119.914 -0.852 0.000 2.854 14 V HA 0.586 4.706 4.120 -0.000 0.000 0.366 14 V C 0.628 176.107 176.094 -1.025 0.000 1.322 14 V CA -0.065 61.762 62.300 -0.790 0.000 1.243 14 V CB -0.618 31.012 31.823 -0.321 0.000 1.337 14 V HN 0.648 nan 8.190 nan 0.000 0.585 15 G N 0.392 108.052 108.800 -1.900 0.000 2.525 15 G HA2 0.754 4.714 3.960 -0.000 0.000 0.287 15 G HA3 0.754 4.714 3.960 -0.000 0.000 0.287 15 G C -0.282 174.263 174.900 -0.590 0.000 1.350 15 G CA -0.263 44.234 45.100 -1.005 0.000 1.039 15 G HN 1.222 nan 8.290 nan 0.000 0.513 16 A N -1.354 121.415 122.820 -0.085 0.000 2.386 16 A HA 0.668 4.988 4.320 -0.000 0.000 0.311 16 A C -0.842 176.731 177.584 -0.018 0.000 1.068 16 A CA -0.461 51.627 52.037 0.084 0.000 0.743 16 A CB 1.957 21.098 19.000 0.235 0.000 1.258 16 A HN 0.840 nan 8.150 nan 0.000 0.429 17 V N 2.016 121.946 119.914 0.026 0.000 2.427 17 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 17 V C -0.534 175.388 176.094 -0.287 0.000 1.034 17 V CA -0.408 61.730 62.300 -0.271 0.000 0.893 17 V CB 1.668 33.274 31.823 -0.361 0.000 0.982 17 V HN 0.879 nan 8.190 nan 0.000 0.452 18 D N 3.251 123.345 120.400 -0.509 0.000 2.477 18 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 18 D C 0.329 176.553 176.300 -0.126 0.000 1.102 18 D CA -0.388 53.494 54.000 -0.197 0.000 0.901 18 D CB 0.721 41.303 40.800 -0.364 0.000 1.026 18 D HN 0.530 nan 8.370 nan 0.000 0.515 19 W N 2.160 123.512 121.300 0.087 0.000 2.381 19 W HA -0.080 4.580 4.660 -0.000 0.000 0.301 19 W C 1.839 178.391 176.519 0.055 0.000 1.205 19 W CA 0.199 57.575 57.345 0.052 0.000 1.285 19 W CB -0.060 29.440 29.460 0.066 0.000 1.133 19 W HN 0.331 nan 8.180 nan 0.000 0.521 20 N N 0.373 119.275 118.700 0.336 0.000 2.446 20 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 20 N C 0.497 176.109 175.510 0.171 0.000 1.054 20 N CA 0.343 53.529 53.050 0.227 0.000 0.905 20 N CB -0.461 38.154 38.487 0.213 0.000 0.973 20 N HN 0.122 nan 8.380 nan 0.000 0.448 21 I N 2.008 122.678 120.570 0.167 0.000 2.741 21 I HA -0.115 4.055 4.170 -0.000 0.000 0.288 21 I C 0.960 177.099 176.117 0.037 0.000 1.192 21 I CA 0.286 61.665 61.300 0.132 0.000 1.426 21 I CB 0.592 38.670 38.000 0.131 0.000 1.367 21 I HN -0.119 nan 8.210 nan 0.000 0.563 22 R N 5.723 126.228 120.500 0.009 0.000 2.373 22 R HA 0.207 4.547 4.340 -0.000 0.000 0.221 22 R C -1.139 174.829 176.300 -0.554 0.000 0.893 22 R CA 0.169 56.138 56.100 -0.220 0.000 1.049 22 R CB 0.252 30.436 30.300 -0.195 0.000 1.119 22 R HN 0.581 nan 8.270 nan 0.000 0.535 23 Y N -0.577 119.767 120.300 0.074 0.000 2.332 23 Y HA 0.334 4.884 4.550 -0.000 0.000 0.325 23 Y C -0.597 175.353 175.900 0.085 0.000 1.054 23 Y CA -1.219 56.926 58.100 0.075 0.000 1.119 23 Y CB 1.376 39.869 38.460 0.055 0.000 1.168 23 Y HN -0.182 nan 8.280 nan 0.000 0.439 24 F N 2.919 122.874 119.950 0.008 0.000 2.408 24 F HA 0.413 4.940 4.527 -0.000 0.000 0.325 24 F C 0.695 176.487 175.800 -0.015 0.000 1.082 24 F CA -0.095 57.793 58.000 -0.187 0.000 1.032 24 F CB 0.678 39.305 39.000 -0.622 0.000 1.259 24 F HN 0.665 nan 8.300 nan 0.000 0.503 25 H N 2.250 120.888 119.070 -0.720 0.000 2.822 25 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 25 H C 0.759 176.010 175.328 -0.128 0.000 1.151 25 H CA 0.798 56.628 56.048 -0.362 0.000 1.151 25 H CB -1.463 28.257 29.762 -0.070 0.000 1.343 25 H HN 1.110 nan 8.280 nan 0.000 0.382 26 G N -0.777 108.008 108.800 -0.026 0.000 2.669 26 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.250 26 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.250 26 G C -1.518 173.422 174.900 0.068 0.000 1.247 26 G CA 0.301 45.417 45.100 0.026 0.000 0.958 26 G HN 0.352 nan 8.290 nan 0.000 0.559 27 P HA 0.313 nan 4.420 nan 0.000 0.252 27 P C 1.778 179.115 177.300 0.061 0.000 1.218 27 P CA 1.814 64.876 63.100 -0.063 0.000 0.807 27 P CB 0.294 31.913 31.700 -0.135 0.000 1.072 28 A N 1.047 123.936 122.820 0.116 0.000 1.842 28 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 28 A C 0.906 178.610 177.584 0.200 0.000 1.206 28 A CA 1.130 53.255 52.037 0.146 0.000 0.630 28 A CB -1.566 17.547 19.000 0.187 0.000 0.839 28 A HN 0.272 nan 8.150 nan 0.000 0.447 29 F N 1.419 121.451 119.950 0.136 0.000 2.361 29 F HA 0.406 4.933 4.527 -0.000 0.000 0.364 29 F C 0.739 176.534 175.800 -0.009 0.000 1.120 29 F CA -0.487 57.546 58.000 0.055 0.000 1.102 29 F CB 0.935 39.968 39.000 0.054 0.000 1.183 29 F HN 0.206 nan 8.300 nan 0.000 0.476 30 S N 3.603 119.238 115.700 -0.108 0.000 2.455 30 S HA 0.103 4.573 4.470 -0.000 0.000 0.278 30 S C 0.093 174.495 174.600 -0.331 0.000 1.216 30 S CA -0.508 57.523 58.200 -0.281 0.000 1.055 30 S CB 1.028 64.019 63.200 -0.349 0.000 0.939 30 S HN 0.705 nan 8.310 nan 0.000 0.494 31 T N 3.923 118.326 114.554 -0.252 0.000 3.149 31 T HA 0.248 4.598 4.350 -0.000 0.000 0.373 31 T C 0.973 175.557 174.700 -0.193 0.000 1.364 31 T CA -0.693 61.306 62.100 -0.169 0.000 1.110 31 T CB -0.339 68.413 68.868 -0.194 0.000 1.127 31 T HN 0.754 nan 8.240 nan 0.000 0.576 32 H N 3.638 122.659 119.070 -0.082 0.000 2.353 32 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 32 H C 1.474 176.783 175.328 -0.031 0.000 1.103 32 H CA 1.283 57.286 56.048 -0.074 0.000 1.293 32 H CB 0.270 30.008 29.762 -0.041 0.000 1.372 32 H HN 0.564 nan 8.280 nan 0.000 0.501 33 R N 0.786 121.343 120.500 0.094 0.000 2.609 33 R HA 0.290 4.630 4.340 -0.000 0.000 0.326 33 R C 0.803 177.098 176.300 -0.010 0.000 1.090 33 R CA 0.307 56.446 56.100 0.065 0.000 1.072 33 R CB 0.710 31.047 30.300 0.061 0.000 1.330 33 R HN 0.304 nan 8.270 nan 0.000 0.572 34 G N 1.284 110.058 108.800 -0.043 0.000 2.633 34 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 34 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 34 G C 0.086 174.848 174.900 -0.229 0.000 1.310 34 G CA 0.176 45.206 45.100 -0.117 0.000 0.914 34 G HN 0.430 nan 8.290 nan 0.000 0.569 35 T N -4.799 109.546 114.554 -0.348 0.000 2.630 35 T HA 0.895 5.245 4.350 -0.000 0.000 0.300 35 T C 0.002 174.357 174.700 -0.576 0.000 1.261 35 T CA 0.898 62.752 62.100 -0.410 0.000 1.060 35 T CB 1.462 70.109 68.868 -0.367 0.000 1.670 35 T HN 2.595 nan 8.240 nan 0.000 0.473 36 T N -1.008 113.217 114.554 -0.548 0.000 2.883 36 T HA 0.684 5.034 4.350 -0.000 0.000 0.296 36 T C -2.002 172.369 174.700 -0.548 0.000 1.117 36 T CA -0.769 60.983 62.100 -0.580 0.000 1.006 36 T CB 1.517 70.202 68.868 -0.305 0.000 1.191 36 T HN 0.648 nan 8.240 nan 0.000 0.508 37 Y N 1.194 121.422 120.300 -0.119 0.000 2.555 37 Y HA 0.462 5.012 4.550 -0.000 0.000 0.326 37 Y C 0.119 175.976 175.900 -0.072 0.000 0.984 37 Y CA -1.573 56.459 58.100 -0.114 0.000 1.298 37 Y CB 0.456 38.831 38.460 -0.142 0.000 1.094 37 Y HN 0.557 nan 8.280 nan 0.000 0.500 38 N N 2.410 121.149 118.700 0.065 0.000 2.520 38 N HA 0.644 5.384 4.740 -0.000 0.000 0.273 38 N C -0.412 174.959 175.510 -0.231 0.000 1.155 38 N CA -0.138 52.901 53.050 -0.017 0.000 0.967 38 N CB 1.611 40.149 38.487 0.085 0.000 1.092 38 N HN 0.651 nan 8.380 nan 0.000 0.457 39 A N 1.693 124.151 122.820 -0.603 0.000 2.539 39 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 39 A C -1.795 175.319 177.584 -0.783 0.000 1.073 39 A CA -0.616 51.148 52.037 -0.454 0.000 0.700 39 A CB 1.122 19.970 19.000 -0.253 0.000 1.296 39 A HN 0.555 nan 8.150 nan 0.000 0.405 40 Y N -0.100 120.206 120.300 0.010 0.000 2.442 40 Y HA 0.615 5.165 4.550 -0.000 0.000 0.344 40 Y C -0.543 175.395 175.900 0.063 0.000 0.976 40 Y CA -0.727 57.402 58.100 0.048 0.000 1.040 40 Y CB 2.236 40.746 38.460 0.082 0.000 1.228 40 Y HN 0.611 nan 8.280 nan 0.000 0.451 41 L N 4.623 125.987 121.223 0.233 0.000 2.305 41 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 41 L C -1.242 175.731 176.870 0.172 0.000 1.013 41 L CA -0.405 54.555 54.840 0.199 0.000 0.819 41 L CB 0.590 42.783 42.059 0.224 0.000 1.227 41 L HN 0.563 nan 8.230 nan 0.000 0.417 42 I N 5.893 126.542 120.570 0.131 0.000 2.355 42 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 42 I C -0.759 175.405 176.117 0.079 0.000 0.999 42 I CA -0.696 60.643 61.300 0.065 0.000 1.163 42 I CB 1.679 39.713 38.000 0.058 0.000 1.316 42 I HN 0.230 nan 8.210 nan 0.000 0.454 43 V N 6.171 126.115 119.914 0.050 0.000 2.328 43 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 43 V C -0.185 175.937 176.094 0.047 0.000 1.021 43 V CA -0.211 62.135 62.300 0.077 0.000 0.838 43 V CB 1.254 33.157 31.823 0.133 0.000 0.999 43 V HN 0.701 nan 8.190 nan 0.000 0.447 44 D N 2.058 122.492 120.400 0.057 0.000 2.904 44 D HA 0.161 4.801 4.640 -0.000 0.000 0.290 44 D C 0.667 176.998 176.300 0.050 0.000 1.180 44 D CA -0.492 53.534 54.000 0.044 0.000 1.065 44 D CB 2.122 42.946 40.800 0.041 0.000 1.386 44 D HN 0.428 nan 8.370 nan 0.000 0.599 45 D N -0.364 120.063 120.400 0.045 0.000 2.271 45 D HA -0.092 4.548 4.640 -0.000 0.000 0.207 45 D C -0.337 175.994 176.300 0.051 0.000 0.983 45 D CA 1.224 55.249 54.000 0.042 0.000 0.878 45 D CB 0.380 41.204 40.800 0.039 0.000 0.920 45 D HN 0.145 nan 8.370 nan 0.000 0.479 46 K N 0.453 120.897 120.400 0.074 0.000 2.541 46 K HA 0.188 4.508 4.320 -0.000 0.000 0.250 46 K C -0.444 176.227 176.600 0.118 0.000 0.950 46 K CA -0.518 55.820 56.287 0.085 0.000 0.805 46 K CB 2.112 34.691 32.500 0.132 0.000 1.166 46 K HN -0.095 nan 8.250 nan 0.000 0.430 47 T N -0.796 113.816 114.554 0.097 0.000 2.875 47 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 47 T C -0.087 174.709 174.700 0.161 0.000 0.995 47 T CA -0.663 61.508 62.100 0.120 0.000 1.060 47 T CB 1.596 70.525 68.868 0.101 0.000 0.967 47 T HN 0.574 nan 8.240 nan 0.000 0.476 48 A N 3.578 126.510 122.820 0.187 0.000 2.413 48 A HA 0.748 5.068 4.320 -0.000 0.000 0.307 48 A C -0.933 176.760 177.584 0.181 0.000 1.087 48 A CA -1.021 51.154 52.037 0.229 0.000 0.750 48 A CB 1.607 20.781 19.000 0.290 0.000 1.296 48 A HN 0.951 nan 8.150 nan 0.000 0.423 49 L N 3.022 124.352 121.223 0.178 0.000 2.305 49 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 49 L C -1.196 175.773 176.870 0.164 0.000 1.013 49 L CA -0.509 54.421 54.840 0.149 0.000 0.819 49 L CB 1.380 43.505 42.059 0.110 0.000 1.227 49 L HN 0.465 nan 8.230 nan 0.000 0.417 50 V N 5.404 125.427 119.914 0.182 0.000 2.353 50 V HA 0.316 4.436 4.120 -0.000 0.000 0.264 50 V C -0.397 175.793 176.094 0.160 0.000 1.049 50 V CA -0.535 61.882 62.300 0.194 0.000 0.896 50 V CB 0.438 32.412 31.823 0.251 0.000 1.025 50 V HN 0.868 nan 8.190 nan 0.000 0.475 51 D N 2.105 122.576 120.400 0.118 0.000 10.847 51 D HA -0.144 4.496 4.640 -0.000 0.000 0.350 51 D C 0.510 176.852 176.300 0.070 0.000 3.129 51 D CA 1.216 55.269 54.000 0.087 0.000 2.659 51 D CB 0.188 41.032 40.800 0.074 0.000 1.194 51 D HN 0.789 nan 8.370 nan 0.000 0.939 52 T N -2.639 111.960 114.554 0.075 0.000 2.909 52 T HA 0.743 5.093 4.350 -0.000 0.000 0.251 52 T C 0.392 175.123 174.700 0.052 0.000 1.119 52 T CA -0.244 61.887 62.100 0.052 0.000 1.009 52 T CB 1.009 69.913 68.868 0.060 0.000 2.376 52 T HN 0.391 nan 8.240 nan 0.000 0.526 53 V N -0.356 119.581 119.914 0.039 0.000 3.188 53 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 53 V C -1.510 174.570 176.094 -0.025 0.000 1.232 53 V CA -1.251 61.063 62.300 0.024 0.000 1.043 53 V CB 2.109 33.967 31.823 0.057 0.000 1.068 53 V HN 0.829 nan 8.190 nan 0.000 0.439 54 Y N 2.246 122.295 120.300 -0.418 0.000 2.721 54 Y HA 0.024 4.574 4.550 -0.000 0.000 0.329 54 Y C 1.609 177.466 175.900 -0.072 0.000 1.211 54 Y CA 0.524 58.353 58.100 -0.452 0.000 1.512 54 Y CB 0.391 38.185 38.460 -1.111 0.000 1.249 54 Y HN 0.862 nan 8.280 nan 0.000 0.549 55 E N 6.633 126.677 120.200 -0.260 0.000 2.132 55 E HA -0.258 4.092 4.350 -0.000 0.000 0.218 55 E C -0.892 175.571 176.600 -0.229 0.000 1.058 55 E CA 2.618 58.885 56.400 -0.222 0.000 0.882 55 E CB -1.293 28.288 29.700 -0.198 0.000 0.774 55 E HN 0.660 nan 8.360 nan 0.000 0.467 56 P HA -0.139 nan 4.420 nan 0.000 0.223 56 P C 0.473 177.681 177.300 -0.153 0.000 1.140 56 P CA 1.226 64.178 63.100 -0.246 0.000 0.783 56 P CB -0.305 31.234 31.700 -0.268 0.000 0.759 57 F N -1.327 118.568 119.950 -0.091 0.000 2.683 57 F HA 0.180 4.707 4.527 -0.000 0.000 0.306 57 F C 1.907 177.698 175.800 -0.016 0.000 1.102 57 F CA -0.545 57.467 58.000 0.020 0.000 1.244 57 F CB 0.035 39.128 39.000 0.156 0.000 1.029 57 F HN -0.148 nan 8.300 nan 0.000 0.545 58 K N 0.217 120.662 120.400 0.075 0.000 2.113 58 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 58 K C 1.112 177.715 176.600 0.005 0.000 1.047 58 K CA 2.021 58.321 56.287 0.023 0.000 0.928 58 K CB -0.228 32.259 32.500 -0.021 0.000 0.716 58 K HN 0.158 nan 8.250 nan 0.000 0.446 59 E N 1.494 121.687 120.200 -0.012 0.000 2.038 59 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 59 E C 1.981 178.578 176.600 -0.005 0.000 1.000 59 E CA 1.570 57.957 56.400 -0.022 0.000 0.803 59 E CB -0.179 29.496 29.700 -0.042 0.000 0.750 59 E HN 0.481 nan 8.360 nan 0.000 0.448 60 E N -0.236 119.980 120.200 0.027 0.000 2.209 60 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 60 E C 1.811 178.407 176.600 -0.006 0.000 0.993 60 E CA 0.509 56.934 56.400 0.042 0.000 0.819 60 E CB -0.003 29.780 29.700 0.138 0.000 0.745 60 E HN 0.090 nan 8.360 nan 0.000 0.477 61 L N 0.915 122.135 121.223 -0.004 0.000 1.961 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 61 L C 2.060 178.892 176.870 -0.063 0.000 1.075 61 L CA 1.630 56.434 54.840 -0.061 0.000 0.749 61 L CB -0.680 41.357 42.059 -0.038 0.000 0.890 61 L HN 0.139 nan 8.230 nan 0.000 0.433 62 I N 0.145 120.690 120.570 -0.042 0.000 2.185 62 I HA -0.389 3.781 4.170 -0.000 0.000 0.246 62 I C 2.589 178.682 176.117 -0.041 0.000 1.088 62 I CA 1.369 62.645 61.300 -0.040 0.000 1.347 62 I CB -0.939 37.040 38.000 -0.035 0.000 1.041 62 I HN 0.493 nan 8.210 nan 0.000 0.415 63 A N 1.158 123.955 122.820 -0.038 0.000 1.841 63 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 63 A C 2.330 179.885 177.584 -0.049 0.000 1.199 63 A CA 1.828 53.844 52.037 -0.035 0.000 0.621 63 A CB -0.626 18.361 19.000 -0.023 0.000 0.835 63 A HN 0.320 nan 8.150 nan 0.000 0.445 64 K N -0.489 119.871 120.400 -0.067 0.000 2.218 64 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 64 K C 1.876 178.417 176.600 -0.099 0.000 1.046 64 K CA 1.253 57.482 56.287 -0.096 0.000 0.933 64 K CB -0.431 31.973 32.500 -0.159 0.000 0.728 64 K HN 0.493 nan 8.250 nan 0.000 0.454 65 L N 0.960 122.136 121.223 -0.079 0.000 1.973 65 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 65 L C 2.260 179.100 176.870 -0.051 0.000 1.073 65 L CA 1.464 56.271 54.840 -0.056 0.000 0.746 65 L CB -0.406 41.631 42.059 -0.037 0.000 0.891 65 L HN 0.104 nan 8.230 nan 0.000 0.433 66 K N -0.289 120.086 120.400 -0.043 0.000 2.228 66 K HA -0.290 4.030 4.320 -0.000 0.000 0.205 66 K C 2.011 178.583 176.600 -0.046 0.000 1.045 66 K CA 1.463 57.728 56.287 -0.036 0.000 0.931 66 K CB -0.184 32.297 32.500 -0.030 0.000 0.727 66 K HN 0.148 nan 8.250 nan 0.000 0.458 67 Q N 0.676 120.439 119.800 -0.061 0.000 2.500 67 Q HA -0.049 4.290 4.340 -0.000 0.000 0.213 67 Q C 1.362 177.298 176.000 -0.107 0.000 0.974 67 Q CA 0.955 56.714 55.803 -0.072 0.000 0.918 67 Q CB 0.208 28.902 28.738 -0.073 0.000 0.980 67 Q HN 0.232 nan 8.270 nan 0.000 0.505 68 I N -0.956 119.546 120.570 -0.113 0.000 3.039 68 I HA 0.139 4.309 4.170 -0.000 0.000 0.270 68 I C 0.188 176.274 176.117 -0.053 0.000 1.150 68 I CA 0.485 61.701 61.300 -0.140 0.000 1.448 68 I CB 0.150 38.056 38.000 -0.157 0.000 1.197 68 I HN 0.028 nan 8.210 nan 0.000 0.450 69 K N 1.383 121.768 120.400 -0.026 0.000 2.687 69 K HA 0.168 4.488 4.320 -0.000 0.000 0.249 69 K C 0.305 176.900 176.600 -0.009 0.000 0.994 69 K CA -0.235 56.049 56.287 -0.004 0.000 0.913 69 K CB 1.044 33.554 32.500 0.017 0.000 1.202 69 K HN -0.096 nan 8.250 nan 0.000 0.460 70 D N 3.433 123.827 120.400 -0.010 0.000 2.797 70 D HA -0.165 4.475 4.640 -0.000 0.000 0.222 70 D C -1.496 174.798 176.300 -0.010 0.000 1.070 70 D CA 1.844 55.837 54.000 -0.011 0.000 0.926 70 D CB -0.485 40.311 40.800 -0.008 0.000 1.136 70 D HN 0.575 nan 8.370 nan 0.000 0.487 71 P HA 0.190 nan 4.420 nan 0.000 0.284 71 P C -0.972 176.325 177.300 -0.005 0.000 1.253 71 P CA -0.495 62.600 63.100 -0.008 0.000 0.800 71 P CB 1.622 33.319 31.700 -0.006 0.000 0.961 72 V N 4.674 124.583 119.914 -0.008 0.000 2.446 72 V HA -0.038 4.082 4.120 -0.000 0.000 0.276 72 V C 1.556 177.651 176.094 0.002 0.000 1.030 72 V CA 0.246 62.544 62.300 -0.003 0.000 1.033 72 V CB -0.181 31.637 31.823 -0.009 0.000 0.993 72 V HN 0.641 nan 8.190 nan 0.000 0.477 73 K N 4.910 125.317 120.400 0.011 0.000 1.993 73 K HA 0.077 4.397 4.320 -0.000 0.000 0.220 73 K C -0.149 176.459 176.600 0.013 0.000 1.014 73 K CA -0.102 56.193 56.287 0.013 0.000 1.028 73 K CB -0.219 32.297 32.500 0.027 0.000 0.862 73 K HN 0.231 nan 8.250 nan 0.000 0.446 74 L N 2.324 123.564 121.223 0.028 0.000 2.895 74 L HA -0.136 4.204 4.340 -0.000 0.000 0.661 74 L C -0.150 176.721 176.870 0.002 0.000 1.020 74 L CA 0.544 55.405 54.840 0.036 0.000 1.342 74 L CB -1.047 41.036 42.059 0.039 0.000 1.851 74 L HN 0.634 nan 8.230 nan 0.000 0.881 75 D N 1.539 121.918 120.400 -0.036 0.000 2.197 75 D HA 0.024 4.664 4.640 -0.000 0.000 0.212 75 D C 0.163 176.290 176.300 -0.287 0.000 0.963 75 D CA 1.307 55.175 54.000 -0.219 0.000 0.864 75 D CB 0.235 40.826 40.800 -0.348 0.000 1.009 75 D HN 0.425 nan 8.370 nan 0.000 0.479 76 Y N 0.135 120.518 120.300 0.137 0.000 2.446 76 Y HA 0.433 4.983 4.550 -0.000 0.000 0.345 76 Y C -0.063 175.921 175.900 0.141 0.000 0.984 76 Y CA -0.802 57.389 58.100 0.151 0.000 1.058 76 Y CB 2.216 40.755 38.460 0.133 0.000 1.220 76 Y HN -0.205 nan 8.280 nan 0.000 0.455 77 L N 4.804 126.227 121.223 0.333 0.000 2.366 77 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 77 L C -1.377 175.617 176.870 0.208 0.000 1.010 77 L CA -0.764 54.221 54.840 0.242 0.000 0.879 77 L CB 0.601 42.801 42.059 0.236 0.000 1.228 77 L HN 0.445 nan 8.230 nan 0.000 0.439 78 V N 5.439 125.458 119.914 0.174 0.000 2.455 78 V HA 0.137 4.257 4.120 -0.000 0.000 0.273 78 V C 0.443 176.576 176.094 0.066 0.000 1.045 78 V CA -0.269 62.093 62.300 0.104 0.000 0.976 78 V CB 1.505 33.425 31.823 0.161 0.000 0.993 78 V HN 0.468 nan 8.190 nan 0.000 0.475 79 V N 5.998 125.913 119.914 0.002 0.000 2.235 79 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 79 V C 1.094 177.181 176.094 -0.012 0.000 1.055 79 V CA -0.473 61.814 62.300 -0.022 0.000 0.844 79 V CB 0.593 32.352 31.823 -0.108 0.000 1.097 79 V HN 0.861 nan 8.190 nan 0.000 0.453 80 N N 1.848 120.570 118.700 0.035 0.000 2.205 80 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 80 N C 0.514 176.114 175.510 0.150 0.000 1.015 80 N CA 1.233 54.330 53.050 0.078 0.000 0.862 80 N CB 0.034 38.595 38.487 0.122 0.000 0.986 80 N HN 0.753 nan 8.380 nan 0.000 0.429 81 H N -2.034 117.027 119.070 -0.015 0.000 2.996 81 H HA 0.281 4.837 4.556 -0.000 0.000 0.368 81 H C -0.088 175.234 175.328 -0.011 0.000 1.185 81 H CA -0.565 55.480 56.048 -0.005 0.000 1.160 81 H CB 1.125 30.861 29.762 -0.044 0.000 1.820 81 H HN -0.059 nan 8.280 nan 0.000 0.547 82 T N -0.027 114.334 114.554 -0.321 0.000 3.129 82 T HA 0.153 4.503 4.350 -0.000 0.000 0.267 82 T C 1.203 175.674 174.700 -0.382 0.000 1.018 82 T CA -0.134 61.806 62.100 -0.266 0.000 0.903 82 T CB 0.078 68.849 68.868 -0.162 0.000 1.067 82 T HN 0.598 nan 8.240 nan 0.000 0.549 83 E N 1.704 121.409 120.200 -0.825 0.000 2.113 83 E HA -0.310 4.040 4.350 -0.000 0.000 0.210 83 E C 1.439 177.894 176.600 -0.241 0.000 1.040 83 E CA 2.099 58.043 56.400 -0.760 0.000 0.847 83 E CB -0.174 29.109 29.700 -0.695 0.000 0.755 83 E HN 0.628 nan 8.360 nan 0.000 0.459 84 S N -1.216 114.407 115.700 -0.128 0.000 1.235 84 S HA -0.121 4.349 4.470 -0.000 0.000 0.253 84 S C 0.645 175.238 174.600 -0.013 0.000 0.633 84 S CA 0.814 59.016 58.200 0.004 0.000 0.973 84 S CB -1.567 61.666 63.200 0.055 0.000 0.934 84 S HN 0.401 nan 8.310 nan 0.000 0.485 85 D N 0.376 120.654 120.400 -0.204 0.000 2.363 85 D HA 0.004 4.644 4.640 -0.000 0.000 0.226 85 D C 1.177 177.141 176.300 -0.560 0.000 1.020 85 D CA 0.873 54.605 54.000 -0.447 0.000 0.892 85 D CB -0.360 40.286 40.800 -0.257 0.000 0.900 85 D HN 0.699 nan 8.370 nan 0.000 0.531 86 H N -0.073 118.995 119.070 -0.005 0.000 2.824 86 H HA 0.367 4.923 4.556 -0.000 0.000 0.238 86 H C 1.112 176.433 175.328 -0.012 0.000 0.931 86 H CA 0.578 56.624 56.048 -0.004 0.000 1.090 86 H CB 0.512 30.293 29.762 0.032 0.000 1.433 86 H HN 0.224 nan 8.280 nan 0.000 0.437 87 A N 1.177 124.047 122.820 0.083 0.000 2.545 87 A HA 0.367 4.687 4.320 -0.000 0.000 0.277 87 A C 2.065 179.705 177.584 0.094 0.000 1.301 87 A CA 0.545 52.605 52.037 0.037 0.000 0.935 87 A CB -0.473 18.494 19.000 -0.054 0.000 1.093 87 A HN 0.344 nan 8.150 nan 0.000 0.519 88 G N -0.080 108.781 108.800 0.101 0.000 2.403 88 G HA2 0.117 4.077 3.960 -0.000 0.000 0.216 88 G HA3 0.117 4.077 3.960 -0.000 0.000 0.216 88 G C 1.261 176.185 174.900 0.040 0.000 1.154 88 G CA 0.888 46.062 45.100 0.124 0.000 0.784 88 G HN 0.760 nan 8.290 nan 0.000 0.538 89 A N -0.162 122.666 122.820 0.013 0.000 2.327 89 A HA 0.452 4.772 4.320 -0.000 0.000 0.228 89 A C 1.520 179.083 177.584 -0.036 0.000 1.275 89 A CA -0.205 51.821 52.037 -0.019 0.000 0.875 89 A CB -0.450 18.547 19.000 -0.005 0.000 0.925 89 A HN 0.300 nan 8.150 nan 0.000 0.493 90 F N 2.342 122.128 119.950 -0.272 0.000 2.075 90 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 90 F C -0.540 175.049 175.800 -0.352 0.000 1.113 90 F CA 1.884 59.661 58.000 -0.371 0.000 1.218 90 F CB -0.784 37.837 39.000 -0.631 0.000 0.984 90 F HN 0.208 nan 8.300 nan 0.000 0.472 91 P HA -0.159 nan 4.420 nan 0.000 0.216 91 P C 1.578 178.698 177.300 -0.300 0.000 1.153 91 P CA 2.345 65.166 63.100 -0.465 0.000 0.848 91 P CB -0.452 31.108 31.700 -0.234 0.000 0.787 92 A N 0.615 123.320 122.820 -0.191 0.000 1.917 92 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 92 A C 2.313 179.810 177.584 -0.145 0.000 1.182 92 A CA 1.800 53.758 52.037 -0.131 0.000 0.633 92 A CB -1.480 17.468 19.000 -0.087 0.000 0.819 92 A HN 0.077 nan 8.150 nan 0.000 0.448 93 I N -0.992 119.475 120.570 -0.172 0.000 2.439 93 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 93 I C 2.143 178.143 176.117 -0.195 0.000 1.139 93 I CA 1.122 62.334 61.300 -0.148 0.000 1.438 93 I CB -0.875 37.064 38.000 -0.102 0.000 1.085 93 I HN 0.275 nan 8.210 nan 0.000 0.427 94 M N -0.066 119.325 119.600 -0.349 0.000 2.492 94 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 94 M C 1.894 178.081 176.300 -0.188 0.000 1.090 94 M CA 1.130 56.228 55.300 -0.336 0.000 1.110 94 M CB -0.980 31.249 32.600 -0.618 0.000 1.407 94 M HN 0.090 nan 8.290 nan 0.000 0.470 95 E N 0.153 120.254 120.200 -0.166 0.000 2.318 95 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 95 E C 1.762 178.318 176.600 -0.073 0.000 0.998 95 E CA 0.406 56.746 56.400 -0.100 0.000 0.859 95 E CB -0.016 29.630 29.700 -0.091 0.000 0.812 95 E HN 0.278 nan 8.360 nan 0.000 0.492 96 L N -0.431 120.744 121.223 -0.080 0.000 2.209 96 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 96 L C -0.099 176.745 176.870 -0.043 0.000 1.094 96 L CA 1.021 55.828 54.840 -0.056 0.000 0.790 96 L CB 0.080 42.106 42.059 -0.056 0.000 0.932 96 L HN 0.132 nan 8.230 nan 0.000 0.447 97 C N 0.684 119.955 119.300 -0.048 0.000 3.418 97 C HA 0.282 4.742 4.460 -0.000 0.000 0.238 97 C C -1.141 173.835 174.990 -0.024 0.000 1.205 97 C CA -0.775 58.227 59.018 -0.027 0.000 1.376 97 C CB 0.513 28.245 27.740 -0.014 0.000 1.826 97 C HN 0.207 nan 8.230 nan 0.000 0.513 98 P HA -0.170 nan 4.420 nan 0.000 0.217 98 P C 0.655 177.972 177.300 0.029 0.000 1.151 98 P CA 1.680 64.777 63.100 -0.005 0.000 0.849 98 P CB 0.219 31.916 31.700 -0.004 0.000 0.787 99 D N -1.013 119.399 120.400 0.020 0.000 3.071 99 D HA 0.299 4.939 4.640 -0.000 0.000 0.259 99 D C -0.420 175.902 176.300 0.037 0.000 1.331 99 D CA -0.492 53.523 54.000 0.026 0.000 0.861 99 D CB -0.812 39.985 40.800 -0.004 0.000 1.059 99 D HN -0.033 nan 8.370 nan 0.000 0.486 100 A N 0.595 123.463 122.820 0.079 0.000 2.309 100 A HA 0.304 4.624 4.320 -0.000 0.000 0.298 100 A C -0.310 177.419 177.584 0.243 0.000 1.165 100 A CA -0.525 51.576 52.037 0.107 0.000 0.821 100 A CB 0.297 19.358 19.000 0.101 0.000 1.102 100 A HN 0.547 nan 8.150 nan 0.000 0.500 101 H N 2.151 121.293 119.070 0.120 0.000 2.723 101 H HA 0.405 4.960 4.556 -0.000 0.000 0.294 101 H C -0.755 174.820 175.328 0.412 0.000 1.079 101 H CA -0.580 55.628 56.048 0.267 0.000 1.411 101 H CB 0.660 30.583 29.762 0.268 0.000 1.439 101 H HN 0.379 nan 8.280 nan 0.000 0.474 102 V N 7.932 128.238 119.914 0.652 0.000 2.455 102 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 102 V C 0.210 176.471 176.094 0.279 0.000 1.045 102 V CA -0.298 62.299 62.300 0.495 0.000 0.976 102 V CB 0.772 33.037 31.823 0.736 0.000 0.993 102 V HN 0.603 nan 8.190 nan 0.000 0.475 103 L N 6.668 127.954 121.223 0.105 0.000 2.280 103 L HA 0.744 5.084 4.340 -0.000 0.000 0.287 103 L C -0.049 176.742 176.870 -0.131 0.000 1.023 103 L CA -0.257 54.535 54.840 -0.079 0.000 0.819 103 L CB 1.087 43.048 42.059 -0.163 0.000 1.212 103 L HN 0.919 nan 8.230 nan 0.000 0.420 104 C N -0.062 119.183 119.300 -0.092 0.000 3.284 104 C HA 0.746 5.206 4.460 -0.000 0.000 0.348 104 C C 0.452 175.404 174.990 -0.064 0.000 1.448 104 C CA -0.596 58.366 59.018 -0.094 0.000 1.223 104 C CB 1.500 29.254 27.740 0.023 0.000 1.588 104 C HN 0.827 nan 8.230 nan 0.000 0.451 105 T N -0.593 113.938 114.554 -0.038 0.000 2.849 105 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 105 T C 0.792 175.513 174.700 0.035 0.000 1.004 105 T CA 0.104 62.195 62.100 -0.014 0.000 1.021 105 T CB 0.851 69.714 68.868 -0.008 0.000 1.013 105 T HN 0.840 nan 8.240 nan 0.000 0.527 106 Q N 0.414 120.222 119.800 0.014 0.000 2.061 106 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 106 Q C 2.470 178.525 176.000 0.091 0.000 0.984 106 Q CA 1.749 57.563 55.803 0.019 0.000 0.846 106 Q CB -0.334 28.395 28.738 -0.016 0.000 0.902 106 Q HN 0.716 nan 8.270 nan 0.000 0.421 107 R N -0.404 120.128 120.500 0.052 0.000 2.081 107 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 107 R C 2.244 178.581 176.300 0.061 0.000 1.131 107 R CA 1.215 57.343 56.100 0.046 0.000 0.960 107 R CB -0.326 29.982 30.300 0.014 0.000 0.856 107 R HN 0.244 nan 8.270 nan 0.000 0.436 108 A N 0.695 123.556 122.820 0.069 0.000 1.877 108 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 108 A C 1.965 179.571 177.584 0.036 0.000 1.186 108 A CA 1.288 53.354 52.037 0.048 0.000 0.620 108 A CB -0.731 18.290 19.000 0.035 0.000 0.822 108 A HN 0.426 nan 8.150 nan 0.000 0.443 109 F N 1.474 121.399 119.950 -0.041 0.000 2.091 109 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 109 F C 1.857 177.654 175.800 -0.005 0.000 1.103 109 F CA 2.320 60.301 58.000 -0.032 0.000 1.228 109 F CB -0.221 38.682 39.000 -0.162 0.000 0.984 109 F HN 0.263 nan 8.300 nan 0.000 0.477 110 D N -0.392 120.055 120.400 0.078 0.000 2.123 110 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 110 D C 2.480 178.733 176.300 -0.079 0.000 0.992 110 D CA 1.631 55.627 54.000 -0.006 0.000 0.833 110 D CB -0.679 40.162 40.800 0.067 0.000 0.954 110 D HN 0.370 nan 8.370 nan 0.000 0.455 111 S N -0.085 115.599 115.700 -0.026 0.000 2.368 111 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 111 S C 1.958 176.610 174.600 0.086 0.000 1.030 111 S CA 0.458 58.695 58.200 0.062 0.000 0.999 111 S CB -0.211 63.022 63.200 0.055 0.000 0.844 111 S HN 0.022 nan 8.310 nan 0.000 0.459 112 L N 1.948 123.132 121.223 -0.066 0.000 2.012 112 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 112 L C 2.394 179.283 176.870 0.033 0.000 1.073 112 L CA 1.842 56.648 54.840 -0.056 0.000 0.748 112 L CB -0.695 41.177 42.059 -0.313 0.000 0.891 112 L HN 0.269 nan 8.230 nan 0.000 0.431 113 K N -1.365 118.954 120.400 -0.134 0.000 2.280 113 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 113 K C 1.915 178.471 176.600 -0.074 0.000 1.047 113 K CA 1.045 57.272 56.287 -0.100 0.000 0.942 113 K CB -0.110 32.249 32.500 -0.236 0.000 0.739 113 K HN 0.381 nan 8.250 nan 0.000 0.457 114 A N 0.272 123.040 122.820 -0.087 0.000 1.911 114 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 114 A C 1.491 178.910 177.584 -0.276 0.000 1.189 114 A CA 0.795 52.733 52.037 -0.165 0.000 0.639 114 A CB -0.396 18.493 19.000 -0.184 0.000 0.839 114 A HN 0.221 nan 8.150 nan 0.000 0.449 115 H N -2.615 116.251 119.070 -0.341 0.000 2.502 115 H HA 0.067 4.623 4.556 -0.000 0.000 0.283 115 H C 1.004 175.761 175.328 -0.952 0.000 1.015 115 H CA 1.953 57.592 56.048 -0.681 0.000 1.298 115 H CB 0.033 29.234 29.762 -0.935 0.000 1.411 115 H HN 0.663 nan 8.280 nan 0.000 0.556 116 Y N -1.407 118.958 120.300 0.107 0.000 3.012 116 Y HA 0.103 4.653 4.550 -0.000 0.000 0.236 116 Y C 1.470 177.396 175.900 0.043 0.000 1.017 116 Y CA 0.425 58.594 58.100 0.115 0.000 1.364 116 Y CB -0.135 38.450 38.460 0.208 0.000 1.491 116 Y HN 0.135 nan 8.280 nan 0.000 0.435 117 S N 0.701 116.504 115.700 0.171 0.000 2.848 117 S HA -0.414 4.056 4.470 -0.000 0.000 0.633 117 S C 0.270 174.942 174.600 0.120 0.000 3.136 117 S CA 0.918 59.139 58.200 0.034 0.000 3.383 117 S CB -1.220 61.849 63.200 -0.218 0.000 0.331 117 S HN 0.718 nan 8.310 nan 0.000 1.769 118 H N -1.143 118.004 119.070 0.129 0.000 3.235 118 H HA -0.176 4.380 4.556 -0.000 0.000 0.269 118 H C 0.213 175.611 175.328 0.116 0.000 1.077 118 H CA 1.629 57.740 56.048 0.106 0.000 1.194 118 H CB -1.940 27.875 29.762 0.089 0.000 1.292 118 H HN 0.672 nan 8.280 nan 0.000 0.326 119 I N 1.500 122.224 120.570 0.258 0.000 2.497 119 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 119 I C -0.170 176.158 176.117 0.351 0.000 1.060 119 I CA -0.487 60.950 61.300 0.228 0.000 1.071 119 I CB 1.993 40.085 38.000 0.153 0.000 1.216 119 I HN -0.143 nan 8.210 nan 0.000 0.442 120 D N 7.375 127.941 120.400 0.277 0.000 2.210 120 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 120 D C -0.887 175.650 176.300 0.395 0.000 1.078 120 D CA 0.387 54.559 54.000 0.287 0.000 0.875 120 D CB 1.874 42.765 40.800 0.152 0.000 1.175 120 D HN 0.278 nan 8.370 nan 0.000 0.440 121 F N -1.093 118.973 119.950 0.192 0.000 2.650 121 F HA 0.352 4.879 4.527 -0.000 0.000 0.310 121 F C -0.797 175.165 175.800 0.270 0.000 1.112 121 F CA -1.251 56.873 58.000 0.206 0.000 0.986 121 F CB 0.474 39.630 39.000 0.260 0.000 1.285 121 F HN 0.011 nan 8.300 nan 0.000 0.440 122 N N 2.224 121.014 118.700 0.151 0.000 2.470 122 N HA 0.379 5.119 4.740 -0.000 0.000 0.268 122 N C -1.109 174.571 175.510 0.283 0.000 1.136 122 N CA -0.306 52.727 53.050 -0.028 0.000 0.961 122 N CB 0.849 39.237 38.487 -0.165 0.000 1.067 122 N HN 0.686 nan 8.380 nan 0.000 0.468 123 Y N -0.165 120.255 120.300 0.200 0.000 2.805 123 Y HA 0.769 5.319 4.550 -0.000 0.000 0.321 123 Y C -0.226 175.974 175.900 0.501 0.000 1.203 123 Y CA -1.152 57.208 58.100 0.434 0.000 1.165 123 Y CB 1.158 39.797 38.460 0.298 0.000 1.371 123 Y HN 0.231 nan 8.280 nan 0.000 0.564 124 T N 1.673 116.630 114.554 0.672 0.000 4.009 124 T HA 0.335 4.685 4.350 -0.000 0.000 0.323 124 T C -1.743 173.109 174.700 0.254 0.000 0.760 124 T CA -0.475 61.859 62.100 0.390 0.000 0.987 124 T CB -0.466 68.520 68.868 0.196 0.000 1.070 124 T HN 0.589 nan 8.240 nan 0.000 0.471 125 I N 4.637 125.350 120.570 0.238 0.000 2.752 125 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 125 I C 0.565 176.707 176.117 0.041 0.000 1.197 125 I CA 0.427 61.766 61.300 0.065 0.000 1.432 125 I CB 0.706 38.695 38.000 -0.018 0.000 1.359 125 I HN 0.394 nan 8.210 nan 0.000 0.571 126 V N 7.169 127.077 119.914 -0.010 0.000 2.769 126 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 126 V C 0.053 176.153 176.094 0.010 0.000 1.058 126 V CA -0.791 61.507 62.300 -0.003 0.000 0.952 126 V CB 2.103 33.843 31.823 -0.138 0.000 1.019 126 V HN 0.606 nan 8.190 nan 0.000 0.445 127 K N 0.725 121.158 120.400 0.056 0.000 2.395 127 K HA 0.511 4.831 4.320 -0.000 0.000 0.247 127 K C -0.305 176.341 176.600 0.077 0.000 0.973 127 K CA -0.477 55.836 56.287 0.043 0.000 0.828 127 K CB 1.713 34.232 32.500 0.032 0.000 1.272 127 K HN 0.760 nan 8.250 nan 0.000 0.439 128 T N 0.028 114.612 114.554 0.048 0.000 2.871 128 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 128 T C 0.995 175.728 174.700 0.055 0.000 0.998 128 T CA 1.644 63.778 62.100 0.056 0.000 1.162 128 T CB -0.392 68.480 68.868 0.007 0.000 0.947 128 T HN 0.780 nan 8.240 nan 0.000 0.536 129 G N 3.219 112.061 108.800 0.070 0.000 2.307 129 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 129 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 129 G C 0.468 175.396 174.900 0.046 0.000 1.005 129 G CA 0.416 45.542 45.100 0.044 0.000 0.634 129 G HN 1.475 nan 8.290 nan 0.000 0.496 130 T N -0.375 114.232 114.554 0.089 0.000 2.926 130 T HA 0.524 4.874 4.350 -0.000 0.000 0.307 130 T C 0.142 174.862 174.700 0.032 0.000 1.059 130 T CA 1.193 63.346 62.100 0.088 0.000 1.122 130 T CB 1.567 70.523 68.868 0.147 0.000 0.972 130 T HN 1.531 nan 8.240 nan 0.000 0.545 131 S N 2.797 118.479 115.700 -0.029 0.000 2.677 131 S HA 0.540 5.010 4.470 -0.000 0.000 0.283 131 S C -0.975 173.549 174.600 -0.125 0.000 1.159 131 S CA -0.812 57.297 58.200 -0.151 0.000 1.001 131 S CB 0.956 64.081 63.200 -0.124 0.000 1.032 131 S HN 0.772 nan 8.310 nan 0.000 0.487 132 V N 3.872 123.665 119.914 -0.202 0.000 2.481 132 V HA 0.582 4.702 4.120 -0.000 0.000 0.286 132 V C 0.599 176.595 176.094 -0.164 0.000 1.042 132 V CA -0.627 61.568 62.300 -0.175 0.000 0.928 132 V CB 1.698 33.336 31.823 -0.309 0.000 0.986 132 V HN 0.865 nan 8.190 nan 0.000 0.462 133 S N 3.258 118.915 115.700 -0.072 0.000 2.480 133 S HA 0.563 5.033 4.470 -0.000 0.000 0.286 133 S C 0.630 175.263 174.600 0.054 0.000 1.180 133 S CA -0.619 57.568 58.200 -0.022 0.000 1.075 133 S CB 0.755 63.959 63.200 0.007 0.000 0.996 133 S HN 0.608 nan 8.310 nan 0.000 0.487 134 L N 4.092 125.345 121.223 0.050 0.000 2.470 134 L HA 0.423 4.763 4.340 -0.000 0.000 0.219 134 L C 1.538 178.460 176.870 0.087 0.000 1.071 134 L CA 0.446 55.359 54.840 0.123 0.000 0.850 134 L CB -0.246 41.871 42.059 0.096 0.000 1.040 134 L HN 0.899 nan 8.230 nan 0.000 0.475 135 G N 0.037 108.863 108.800 0.043 0.000 2.104 135 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.055 135 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.055 135 G C 0.202 175.106 174.900 0.006 0.000 0.815 135 G CA -0.203 44.915 45.100 0.030 0.000 1.125 135 G HN -0.048 nan 8.290 nan 0.000 0.379 136 K N 0.746 121.146 120.400 -0.000 0.000 2.360 136 K HA 0.125 4.445 4.320 -0.000 0.000 0.201 136 K C 1.102 177.683 176.600 -0.033 0.000 1.046 136 K CA 0.858 57.136 56.287 -0.015 0.000 0.945 136 K CB 0.018 32.509 32.500 -0.015 0.000 0.750 136 K HN 0.225 nan 8.250 nan 0.000 0.464 137 R N -0.150 120.329 120.500 -0.035 0.000 2.867 137 R HA 0.325 4.665 4.340 -0.000 0.000 0.268 137 R C -0.904 175.354 176.300 -0.069 0.000 1.014 137 R CA -0.653 55.409 56.100 -0.065 0.000 0.946 137 R CB 2.192 32.447 30.300 -0.076 0.000 1.208 137 R HN 0.004 nan 8.270 nan 0.000 0.477 138 S N 0.449 116.081 115.700 -0.113 0.000 2.595 138 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 138 S C -0.903 173.570 174.600 -0.211 0.000 1.117 138 S CA -0.982 57.134 58.200 -0.139 0.000 0.873 138 S CB 1.342 64.463 63.200 -0.131 0.000 1.108 138 S HN 0.383 nan 8.310 nan 0.000 0.477 139 L N 1.814 122.869 121.223 -0.280 0.000 2.316 139 L HA 0.598 4.938 4.340 -0.000 0.000 0.280 139 L C 0.163 176.589 176.870 -0.739 0.000 1.006 139 L CA -0.444 54.139 54.840 -0.427 0.000 0.836 139 L CB 1.714 43.555 42.059 -0.363 0.000 1.221 139 L HN 0.838 nan 8.230 nan 0.000 0.418 140 T N 2.313 116.514 114.554 -0.587 0.000 2.929 140 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 140 T C -0.773 173.574 174.700 -0.588 0.000 1.014 140 T CA -0.232 61.544 62.100 -0.540 0.000 1.051 140 T CB 0.636 69.424 68.868 -0.133 0.000 1.028 140 T HN 0.178 nan 8.240 nan 0.000 0.485 141 F N 3.027 123.013 119.950 0.059 0.000 2.495 141 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 141 F C 0.080 175.895 175.800 0.025 0.000 1.103 141 F CA -1.373 56.659 58.000 0.054 0.000 0.949 141 F CB 1.467 40.483 39.000 0.026 0.000 1.142 141 F HN 0.370 nan 8.300 nan 0.000 0.457 142 I N 2.279 122.977 120.570 0.214 0.000 2.411 142 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 142 I C -0.279 175.776 176.117 -0.104 0.000 1.012 142 I CA -0.646 60.669 61.300 0.026 0.000 1.119 142 I CB 1.415 39.401 38.000 -0.022 0.000 1.261 142 I HN 0.572 nan 8.210 nan 0.000 0.448 143 E N 4.673 124.818 120.200 -0.091 0.000 2.392 143 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 143 E C 0.024 176.467 176.600 -0.262 0.000 1.024 143 E CA -0.157 56.163 56.400 -0.133 0.000 0.903 143 E CB 1.112 30.770 29.700 -0.070 0.000 0.963 143 E HN 0.713 nan 8.360 nan 0.000 0.432 144 A N 4.583 127.236 122.820 -0.279 0.000 3.410 144 A HA 0.331 4.651 4.320 -0.000 0.000 0.276 144 A C -2.558 174.941 177.584 -0.141 0.000 0.995 144 A CA -1.327 50.520 52.037 -0.315 0.000 0.934 144 A CB 0.294 18.902 19.000 -0.653 0.000 1.191 144 A HN 0.310 nan 8.150 nan 0.000 0.511 145 P HA 0.098 nan 4.420 nan 0.000 0.265 145 P C 0.817 178.043 177.300 -0.123 0.000 1.193 145 P CA 0.443 63.496 63.100 -0.079 0.000 0.765 145 P CB 0.295 31.955 31.700 -0.067 0.000 0.823 146 M N -0.339 119.169 119.600 -0.153 0.000 2.843 146 M HA -0.196 4.284 4.480 -0.000 0.000 0.171 146 M C -0.066 175.902 176.300 -0.552 0.000 0.656 146 M CA 0.679 55.757 55.300 -0.371 0.000 0.629 146 M CB -2.194 30.153 32.600 -0.421 0.000 2.287 146 M HN 0.279 nan 8.290 nan 0.000 0.348 147 L N 0.678 121.784 121.223 -0.195 0.000 2.437 147 L HA 0.211 4.551 4.340 -0.000 0.000 0.243 147 L C 1.154 178.098 176.870 0.123 0.000 1.346 147 L CA 1.502 56.329 54.840 -0.023 0.000 1.233 147 L CB -0.849 41.283 42.059 0.122 0.000 1.436 147 L HN 0.506 nan 8.230 nan 0.000 0.416 148 H N -0.075 118.910 119.070 -0.142 0.000 4.654 148 H HA -0.187 4.369 4.556 -0.000 0.000 0.080 148 H C -1.060 174.458 175.328 0.317 0.000 0.624 148 H CA 1.138 57.261 56.048 0.124 0.000 0.923 148 H CB -0.979 28.838 29.762 0.091 0.000 0.408 148 H HN 0.242 nan 8.280 nan 0.000 0.810 149 W N 1.151 122.324 121.300 -0.212 0.000 3.033 149 W HA 0.514 5.174 4.660 -0.000 0.000 0.336 149 W C -1.695 174.763 176.519 -0.103 0.000 1.173 149 W CA -1.663 55.587 57.345 -0.159 0.000 1.185 149 W CB 0.943 30.387 29.460 -0.028 0.000 1.425 149 W HN 0.000 nan 8.180 nan 0.000 0.536 150 P HA -0.236 nan 4.420 nan 0.000 0.215 150 P C 1.262 178.591 177.300 0.048 0.000 1.163 150 P CA 2.728 65.817 63.100 -0.017 0.000 0.894 150 P CB 0.191 31.838 31.700 -0.088 0.000 0.791 151 D N -1.335 119.138 120.400 0.122 0.000 2.310 151 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 151 D C 0.293 176.691 176.300 0.164 0.000 0.965 151 D CA 0.476 54.557 54.000 0.136 0.000 0.879 151 D CB -0.663 40.235 40.800 0.163 0.000 0.921 151 D HN 0.086 nan 8.370 nan 0.000 0.510 152 S N 0.318 116.151 115.700 0.222 0.000 2.550 152 S HA 0.281 4.751 4.470 -0.000 0.000 0.285 152 S C 0.515 175.145 174.600 0.049 0.000 1.326 152 S CA 0.218 58.513 58.200 0.158 0.000 1.037 152 S CB 0.280 63.533 63.200 0.088 0.000 0.838 152 S HN 0.520 nan 8.310 nan 0.000 0.519 153 M N 0.266 119.908 119.600 0.070 0.000 2.853 153 M HA 0.594 5.074 4.480 -0.000 0.000 0.273 153 M C -2.226 174.221 176.300 0.244 0.000 1.128 153 M CA -0.892 54.392 55.300 -0.027 0.000 0.814 153 M CB 0.997 33.586 32.600 -0.019 0.000 1.667 153 M HN 0.296 nan 8.290 nan 0.000 0.519 154 F N -0.070 119.951 119.950 0.119 0.000 2.507 154 F HA 0.832 5.359 4.527 -0.000 0.000 0.327 154 F C 0.098 176.042 175.800 0.240 0.000 1.068 154 F CA -1.102 56.983 58.000 0.142 0.000 0.965 154 F CB 2.019 41.090 39.000 0.117 0.000 1.192 154 F HN 0.625 nan 8.300 nan 0.000 0.476 155 T N 1.652 116.479 114.554 0.454 0.000 2.823 155 T HA 0.419 4.769 4.350 -0.000 0.000 0.279 155 T C -1.809 173.068 174.700 0.295 0.000 0.998 155 T CA -0.395 61.974 62.100 0.449 0.000 0.994 155 T CB 0.967 70.097 68.868 0.436 0.000 0.960 155 T HN 0.416 nan 8.240 nan 0.000 0.448 156 Y N 2.593 122.895 120.300 0.004 0.000 2.391 156 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 156 Y C -1.064 174.766 175.900 -0.117 0.000 0.965 156 Y CA -1.321 56.749 58.100 -0.050 0.000 1.067 156 Y CB 1.274 39.716 38.460 -0.030 0.000 1.199 156 Y HN 0.360 nan 8.280 nan 0.000 0.450 157 V N 10.009 129.587 119.914 -0.559 0.000 2.240 157 V HA 0.207 4.327 4.120 -0.000 0.000 0.265 157 V C -1.577 174.011 176.094 -0.844 0.000 1.073 157 V CA -1.406 60.578 62.300 -0.527 0.000 0.857 157 V CB 0.765 32.405 31.823 -0.304 0.000 1.114 157 V HN 0.753 nan 8.190 nan 0.000 0.469 158 P HA -0.210 nan 4.420 nan 0.000 0.215 158 P C 1.211 178.302 177.300 -0.349 0.000 1.163 158 P CA 1.467 64.174 63.100 -0.654 0.000 0.894 158 P CB 0.610 32.152 31.700 -0.263 0.000 0.791 159 E N -0.152 119.896 120.200 -0.254 0.000 2.187 159 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 159 E C 1.748 178.255 176.600 -0.156 0.000 1.004 159 E CA 1.255 57.557 56.400 -0.163 0.000 0.813 159 E CB -0.502 29.118 29.700 -0.132 0.000 0.736 159 E HN 0.423 nan 8.360 nan 0.000 0.468 160 E N -1.514 118.562 120.200 -0.207 0.000 2.526 160 E HA 0.320 4.670 4.350 -0.000 0.000 0.208 160 E C 0.083 176.589 176.600 -0.156 0.000 0.997 160 E CA 0.356 56.659 56.400 -0.161 0.000 0.961 160 E CB 0.860 30.471 29.700 -0.148 0.000 1.030 160 E HN 0.162 nan 8.360 nan 0.000 0.483 161 A N 1.409 124.100 122.820 -0.216 0.000 2.783 161 A HA -0.194 4.126 4.320 -0.000 0.000 0.292 161 A C 0.190 177.769 177.584 -0.009 0.000 1.495 161 A CA 0.548 52.550 52.037 -0.058 0.000 0.787 161 A CB -1.935 17.074 19.000 0.014 0.000 1.017 161 A HN 0.283 nan 8.150 nan 0.000 0.516 162 L N 0.252 121.385 121.223 -0.149 0.000 2.287 162 L HA 0.737 5.077 4.340 -0.000 0.000 0.287 162 L C -0.581 176.299 176.870 0.017 0.000 1.022 162 L CA -0.661 54.127 54.840 -0.086 0.000 0.814 162 L CB 1.317 43.286 42.059 -0.150 0.000 1.217 162 L HN 0.521 nan 8.230 nan 0.000 0.420 163 L N 6.544 127.792 121.223 0.042 0.000 2.296 163 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 163 L C -0.915 175.903 176.870 -0.086 0.000 1.023 163 L CA -0.215 54.661 54.840 0.059 0.000 0.812 163 L CB 1.361 43.384 42.059 -0.061 0.000 1.223 163 L HN 0.509 nan 8.230 nan 0.000 0.421 164 L N 8.147 129.352 121.223 -0.029 0.000 2.426 164 L HA 0.406 4.746 4.340 -0.000 0.000 0.255 164 L C -1.713 175.158 176.870 0.001 0.000 1.080 164 L CA -1.131 53.673 54.840 -0.061 0.000 0.960 164 L CB 1.003 43.048 42.059 -0.022 0.000 1.326 164 L HN 0.515 nan 8.230 nan 0.000 0.441 165 P HA -0.009 nan 4.420 nan 0.000 0.255 165 P C 0.549 177.808 177.300 -0.068 0.000 1.248 165 P CA 0.321 63.195 63.100 -0.375 0.000 0.807 165 P CB 0.653 31.819 31.700 -0.890 0.000 1.150 166 N N 0.499 119.186 118.700 -0.022 0.000 1.298 166 N HA -0.222 4.518 4.740 -0.000 0.000 0.150 166 N C 0.855 176.323 175.510 -0.070 0.000 0.831 166 N CA 2.132 55.137 53.050 -0.075 0.000 0.997 166 N CB -1.746 36.706 38.487 -0.058 0.000 1.257 166 N HN -0.205 nan 8.380 nan 0.000 0.511 167 D N 0.168 120.554 120.400 -0.022 0.000 2.104 167 D HA 0.012 4.652 4.640 -0.000 0.000 0.194 167 D C 0.636 176.996 176.300 0.101 0.000 0.994 167 D CA 1.612 55.688 54.000 0.128 0.000 0.830 167 D CB -0.993 39.983 40.800 0.294 0.000 0.959 167 D HN 0.697 nan 8.370 nan 0.000 0.452 168 A N -0.514 122.391 122.820 0.142 0.000 2.561 168 A HA 0.113 4.433 4.320 -0.000 0.000 0.234 168 A C 0.097 177.729 177.584 0.080 0.000 1.055 168 A CA 0.019 52.126 52.037 0.117 0.000 0.756 168 A CB -0.501 18.518 19.000 0.033 0.000 0.986 168 A HN 0.325 nan 8.150 nan 0.000 0.505 169 F N -0.850 119.078 119.950 -0.037 0.000 2.914 169 F HA -0.223 4.304 4.527 -0.000 0.000 0.304 169 F C 1.255 177.112 175.800 0.095 0.000 0.712 169 F CA 1.016 58.900 58.000 -0.194 0.000 1.211 169 F CB -1.678 37.090 39.000 -0.386 0.000 1.515 169 F HN 0.941 nan 8.300 nan 0.000 0.350 170 G N -0.598 108.182 108.800 -0.033 0.000 2.488 170 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 170 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 170 G C -0.696 173.905 174.900 -0.499 0.000 1.188 170 G CA -0.458 44.481 45.100 -0.268 0.000 0.944 170 G HN 0.105 nan 8.290 nan 0.000 0.495 171 Q N -0.588 118.971 119.800 -0.402 0.000 2.359 171 Q HA 0.345 4.685 4.340 -0.000 0.000 0.274 171 Q C -1.107 174.681 176.000 -0.352 0.000 1.074 171 Q CA -0.842 54.806 55.803 -0.258 0.000 0.810 171 Q CB 1.816 30.540 28.738 -0.024 0.000 1.342 171 Q HN 0.546 nan 8.270 nan 0.000 0.427 172 H N 1.980 120.915 119.070 -0.225 0.000 3.014 172 H HA 0.461 5.017 4.556 -0.000 0.000 0.266 172 H C -0.799 174.383 175.328 -0.244 0.000 1.455 172 H CA 0.028 55.852 56.048 -0.372 0.000 1.402 172 H CB -0.001 29.439 29.762 -0.535 0.000 1.626 172 H HN 0.586 nan 8.280 nan 0.000 0.520 173 I N 1.280 121.750 120.570 -0.166 0.000 2.752 173 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 173 I C -1.180 174.757 176.117 -0.300 0.000 1.219 173 I CA -0.839 60.356 61.300 -0.175 0.000 1.030 173 I CB 1.774 39.695 38.000 -0.132 0.000 1.259 173 I HN 0.375 nan 8.210 nan 0.000 0.423 174 A N 4.728 127.341 122.820 -0.345 0.000 2.276 174 A HA 0.837 5.157 4.320 -0.000 0.000 0.316 174 A C -0.348 176.823 177.584 -0.690 0.000 1.229 174 A CA -0.081 51.563 52.037 -0.655 0.000 0.851 174 A CB 0.710 19.223 19.000 -0.813 0.000 1.165 174 A HN 0.747 nan 8.150 nan 0.000 0.513 175 T N -1.496 112.628 114.554 -0.717 0.000 2.868 175 T HA 0.511 4.861 4.350 -0.000 0.000 0.306 175 T C 0.754 175.334 174.700 -0.201 0.000 1.224 175 T CA 0.102 62.006 62.100 -0.327 0.000 1.012 175 T CB 1.223 69.967 68.868 -0.207 0.000 1.221 175 T HN 1.088 nan 8.240 nan 0.000 0.499 176 S N 0.040 115.825 115.700 0.141 0.000 2.458 176 S HA 0.178 4.648 4.470 -0.000 0.000 0.223 176 S C 0.887 175.463 174.600 -0.040 0.000 1.019 176 S CA -0.063 58.230 58.200 0.155 0.000 0.937 176 S CB -0.202 63.140 63.200 0.237 0.000 0.788 176 S HN 0.663 nan 8.310 nan 0.000 0.511 177 V N 2.108 121.974 119.914 -0.080 0.000 3.133 177 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 177 V C 1.232 177.123 176.094 -0.338 0.000 1.084 177 V CA -0.297 61.922 62.300 -0.134 0.000 1.089 177 V CB 1.320 33.095 31.823 -0.079 0.000 1.073 177 V HN 0.399 nan 8.190 nan 0.000 0.477 178 R N 1.248 121.496 120.500 -0.421 0.000 2.435 178 R HA 0.259 4.599 4.340 -0.000 0.000 0.221 178 R C -0.649 175.032 176.300 -1.032 0.000 0.885 178 R CA 0.294 55.870 56.100 -0.873 0.000 1.018 178 R CB 0.518 30.097 30.300 -1.202 0.000 1.259 178 R HN 0.541 nan 8.270 nan 0.000 0.597 179 F N 1.537 121.340 119.950 -0.245 0.000 2.522 179 F HA 0.157 4.684 4.527 -0.000 0.000 0.324 179 F C 1.423 177.086 175.800 -0.227 0.000 1.077 179 F CA -1.230 56.635 58.000 -0.224 0.000 0.944 179 F CB 1.149 40.064 39.000 -0.142 0.000 1.175 179 F HN -0.075 nan 8.300 nan 0.000 0.468 180 D N 0.262 120.594 120.400 -0.114 0.000 2.280 180 D HA -0.252 4.388 4.640 -0.000 0.000 0.206 180 D C 1.005 177.289 176.300 -0.027 0.000 0.988 180 D CA 1.708 55.604 54.000 -0.173 0.000 0.886 180 D CB -0.573 40.116 40.800 -0.186 0.000 0.914 180 D HN 0.682 nan 8.370 nan 0.000 0.473 181 D N -0.228 120.193 120.400 0.035 0.000 2.349 181 D HA -0.120 4.520 4.640 -0.000 0.000 0.224 181 D C 0.731 177.044 176.300 0.021 0.000 1.029 181 D CA 0.168 54.186 54.000 0.030 0.000 0.879 181 D CB -0.327 40.485 40.800 0.021 0.000 0.906 181 D HN 0.390 nan 8.370 nan 0.000 0.528 182 Q N 0.376 120.184 119.800 0.014 0.000 2.157 182 Q HA 0.331 4.671 4.340 -0.000 0.000 0.229 182 Q C -0.571 175.417 176.000 -0.021 0.000 0.827 182 Q CA -0.189 55.617 55.803 0.006 0.000 1.055 182 Q CB 1.903 30.654 28.738 0.021 0.000 1.157 182 Q HN 0.035 nan 8.270 nan 0.000 0.482 183 V N -0.287 119.609 119.914 -0.029 0.000 3.188 183 V HA 0.176 4.296 4.120 -0.000 0.000 0.305 183 V C -0.748 175.341 176.094 -0.008 0.000 1.232 183 V CA -1.130 61.148 62.300 -0.036 0.000 1.043 183 V CB 2.438 34.208 31.823 -0.088 0.000 1.068 183 V HN 0.156 nan 8.190 nan 0.000 0.439 184 D N 1.378 121.781 120.400 0.005 0.000 2.417 184 D HA 0.218 4.858 4.640 -0.000 0.000 0.250 184 D C 1.045 177.372 176.300 0.045 0.000 1.166 184 D CA 0.644 54.660 54.000 0.027 0.000 0.881 184 D CB 2.055 42.874 40.800 0.033 0.000 1.164 184 D HN 0.686 nan 8.370 nan 0.000 0.467 185 A N 4.452 127.308 122.820 0.060 0.000 1.859 185 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 185 A C 2.068 179.720 177.584 0.113 0.000 1.198 185 A CA 2.104 54.198 52.037 0.094 0.000 0.629 185 A CB -1.159 17.893 19.000 0.086 0.000 0.830 185 A HN 0.709 nan 8.150 nan 0.000 0.446 186 G N -0.450 108.404 108.800 0.091 0.000 2.491 186 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 186 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 186 G C 1.441 176.407 174.900 0.111 0.000 1.180 186 G CA 1.364 46.524 45.100 0.099 0.000 0.774 186 G HN 0.362 nan 8.290 nan 0.000 0.562 187 L N 0.054 121.330 121.223 0.088 0.000 2.017 187 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 187 L C 2.612 179.543 176.870 0.102 0.000 1.073 187 L CA 1.069 55.961 54.840 0.086 0.000 0.745 187 L CB -0.700 41.395 42.059 0.059 0.000 0.894 187 L HN 0.226 nan 8.230 nan 0.000 0.432 188 I N -1.113 119.509 120.570 0.087 0.000 2.286 188 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 188 I C 2.368 178.619 176.117 0.224 0.000 1.115 188 I CA 1.347 62.695 61.300 0.081 0.000 1.392 188 I CB -0.195 37.793 38.000 -0.020 0.000 1.065 188 I HN 0.299 nan 8.210 nan 0.000 0.418 189 M N 0.229 119.999 119.600 0.284 0.000 2.229 189 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 189 M C 1.809 178.326 176.300 0.362 0.000 1.063 189 M CA 1.874 57.407 55.300 0.389 0.000 1.114 189 M CB -0.704 32.080 32.600 0.306 0.000 1.387 189 M HN 0.326 nan 8.290 nan 0.000 0.420 190 D N -0.214 120.335 120.400 0.248 0.000 2.097 190 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 190 D C 1.772 178.185 176.300 0.189 0.000 0.989 190 D CA 1.457 55.575 54.000 0.196 0.000 0.827 190 D CB -0.022 40.863 40.800 0.142 0.000 0.966 190 D HN 0.404 nan 8.370 nan 0.000 0.456 191 E N 0.020 120.334 120.200 0.189 0.000 2.160 191 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 191 E C 2.082 178.842 176.600 0.267 0.000 0.991 191 E CA 0.978 57.494 56.400 0.192 0.000 0.810 191 E CB -0.333 29.448 29.700 0.135 0.000 0.742 191 E HN 0.402 nan 8.360 nan 0.000 0.466 192 A N 1.338 124.364 122.820 0.343 0.000 1.930 192 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 192 A C 2.384 180.236 177.584 0.447 0.000 1.175 192 A CA 1.733 54.065 52.037 0.491 0.000 0.627 192 A CB -0.351 19.055 19.000 0.677 0.000 0.815 192 A HN 0.264 nan 8.150 nan 0.000 0.443 193 A N -0.218 122.739 122.820 0.229 0.000 1.929 193 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 193 A C 2.094 179.562 177.584 -0.194 0.000 1.176 193 A CA 1.748 53.554 52.037 -0.384 0.000 0.628 193 A CB -0.380 18.410 19.000 -0.349 0.000 0.816 193 A HN 0.529 nan 8.150 nan 0.000 0.444 194 K N -1.817 118.597 120.400 0.023 0.000 2.148 194 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 194 K C 1.817 178.527 176.600 0.183 0.000 1.050 194 K CA 1.530 57.843 56.287 0.042 0.000 0.942 194 K CB -0.340 32.210 32.500 0.085 0.000 0.724 194 K HN 0.523 nan 8.250 nan 0.000 0.446 195 Y N 0.076 120.499 120.300 0.205 0.000 2.133 195 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 195 Y C 2.106 178.084 175.900 0.131 0.000 1.134 195 Y CA 1.926 60.167 58.100 0.236 0.000 1.133 195 Y CB -0.560 37.969 38.460 0.115 0.000 0.987 195 Y HN 0.141 nan 8.280 nan 0.000 0.502 196 Y N 0.347 120.680 120.300 0.055 0.000 2.014 196 Y HA -0.324 4.226 4.550 -0.000 0.000 0.270 196 Y C 2.611 178.368 175.900 -0.240 0.000 1.145 196 Y CA 2.261 60.276 58.100 -0.142 0.000 1.106 196 Y CB -1.140 37.131 38.460 -0.314 0.000 0.968 196 Y HN 0.177 nan 8.280 nan 0.000 0.484 197 A N 0.486 123.219 122.820 -0.146 0.000 1.940 197 A HA -0.307 4.013 4.320 -0.000 0.000 0.221 197 A C 2.026 179.468 177.584 -0.237 0.000 1.190 197 A CA 2.351 54.264 52.037 -0.206 0.000 0.647 197 A CB -0.888 17.990 19.000 -0.204 0.000 0.821 197 A HN 0.708 nan 8.150 nan 0.000 0.457 198 N N -1.454 117.131 118.700 -0.192 0.000 2.422 198 N HA 0.159 4.899 4.740 -0.000 0.000 0.181 198 N C 1.304 176.718 175.510 -0.161 0.000 1.080 198 N CA 0.979 53.936 53.050 -0.155 0.000 0.893 198 N CB 0.224 38.647 38.487 -0.108 0.000 0.973 198 N HN 0.587 nan 8.380 nan 0.000 0.456 199 I N -0.660 119.736 120.570 -0.289 0.000 4.033 199 I HA 0.065 4.235 4.170 -0.000 0.000 0.296 199 I C 1.409 177.355 176.117 -0.286 0.000 1.210 199 I CA 0.229 61.349 61.300 -0.301 0.000 1.341 199 I CB 0.516 38.209 38.000 -0.512 0.000 1.369 199 I HN -0.114 nan 8.210 nan 0.000 0.453 200 L N 0.136 121.085 121.223 -0.456 0.000 2.513 200 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 200 L C 2.330 178.789 176.870 -0.684 0.000 1.096 200 L CA 0.230 54.793 54.840 -0.462 0.000 0.857 200 L CB -0.133 41.542 42.059 -0.641 0.000 1.026 200 L HN 0.283 nan 8.230 nan 0.000 0.469 201 M N 1.717 120.869 119.600 -0.747 0.000 2.147 201 M HA -0.221 4.259 4.480 -0.000 0.000 0.253 201 M C -0.624 175.444 176.300 -0.386 0.000 1.075 201 M CA 2.545 57.554 55.300 -0.484 0.000 1.085 201 M CB -0.908 31.496 32.600 -0.326 0.000 1.305 201 M HN 0.015 nan 8.290 nan 0.000 0.409 202 P HA -0.125 nan 4.420 nan 0.000 0.225 202 P C 0.262 177.247 177.300 -0.525 0.000 1.148 202 P CA 1.380 64.109 63.100 -0.618 0.000 0.779 202 P CB -0.321 30.856 31.700 -0.871 0.000 0.780 203 F N -0.685 119.232 119.950 -0.055 0.000 2.750 203 F HA 0.313 4.840 4.527 -0.000 0.000 0.297 203 F C 2.004 177.823 175.800 0.032 0.000 1.138 203 F CA -0.462 57.537 58.000 -0.001 0.000 1.346 203 F CB -0.869 38.144 39.000 0.021 0.000 0.965 203 F HN -0.206 nan 8.300 nan 0.000 0.514 204 S N 0.568 116.350 115.700 0.136 0.000 2.374 204 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 204 S C 2.051 176.762 174.600 0.184 0.000 1.037 204 S CA 1.651 59.970 58.200 0.200 0.000 1.024 204 S CB -0.176 63.124 63.200 0.167 0.000 0.861 204 S HN 0.463 nan 8.310 nan 0.000 0.456 205 N N 1.496 120.285 118.700 0.148 0.000 2.142 205 N HA 0.022 4.762 4.740 -0.000 0.000 0.186 205 N C 1.718 177.307 175.510 0.132 0.000 1.023 205 N CA 0.837 53.961 53.050 0.123 0.000 0.852 205 N CB -0.559 37.987 38.487 0.098 0.000 0.998 205 N HN 0.342 nan 8.380 nan 0.000 0.424 206 L N 0.838 122.157 121.223 0.159 0.000 2.083 206 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 206 L C 2.141 179.103 176.870 0.154 0.000 1.083 206 L CA 0.621 55.541 54.840 0.134 0.000 0.752 206 L CB -0.277 41.855 42.059 0.122 0.000 0.899 206 L HN 0.119 nan 8.230 nan 0.000 0.433 207 I N -0.070 120.626 120.570 0.210 0.000 2.226 207 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 207 I C 2.552 178.789 176.117 0.200 0.000 1.100 207 I CA 1.876 63.325 61.300 0.248 0.000 1.374 207 I CB -1.361 36.831 38.000 0.321 0.000 1.057 207 I HN 0.340 nan 8.210 nan 0.000 0.413 208 T N 0.681 115.331 114.554 0.160 0.000 2.708 208 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 208 T C 1.924 176.683 174.700 0.099 0.000 1.037 208 T CA 1.062 63.233 62.100 0.118 0.000 1.146 208 T CB -0.193 68.731 68.868 0.093 0.000 0.865 208 T HN 0.307 nan 8.240 nan 0.000 0.435 209 K N 1.097 121.552 120.400 0.090 0.000 2.001 209 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 209 K C 2.466 179.108 176.600 0.069 0.000 1.050 209 K CA 1.581 57.908 56.287 0.067 0.000 0.934 209 K CB -0.233 32.300 32.500 0.055 0.000 0.718 209 K HN 0.141 nan 8.250 nan 0.000 0.443 210 K N 1.450 121.903 120.400 0.088 0.000 2.074 210 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 210 K C 2.001 178.677 176.600 0.127 0.000 1.048 210 K CA 1.205 57.549 56.287 0.096 0.000 0.926 210 K CB -0.269 32.308 32.500 0.129 0.000 0.713 210 K HN 0.073 nan 8.250 nan 0.000 0.444 211 L N 0.510 121.827 121.223 0.157 0.000 2.042 211 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 211 L C 1.934 178.850 176.870 0.078 0.000 1.076 211 L CA 1.434 56.360 54.840 0.144 0.000 0.749 211 L CB -0.567 41.580 42.059 0.147 0.000 0.893 211 L HN 0.316 nan 8.230 nan 0.000 0.432 212 D N -0.244 120.193 120.400 0.062 0.000 2.097 212 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 212 D C 1.969 178.281 176.300 0.021 0.000 0.984 212 D CA 1.292 55.312 54.000 0.034 0.000 0.826 212 D CB -0.108 40.711 40.800 0.032 0.000 0.973 212 D HN 0.389 nan 8.370 nan 0.000 0.460 213 E N 0.716 120.931 120.200 0.025 0.000 2.086 213 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 213 E C 2.280 178.878 176.600 -0.003 0.000 1.012 213 E CA 1.005 57.410 56.400 0.009 0.000 0.812 213 E CB -0.205 29.499 29.700 0.007 0.000 0.743 213 E HN 0.256 nan 8.360 nan 0.000 0.453 214 I N 0.699 121.273 120.570 0.006 0.000 2.226 214 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 214 I C 2.876 178.967 176.117 -0.042 0.000 1.100 214 I CA 1.355 62.640 61.300 -0.026 0.000 1.374 214 I CB -0.365 37.635 38.000 -0.001 0.000 1.057 214 I HN 0.328 nan 8.210 nan 0.000 0.413 215 Q N 1.307 121.095 119.800 -0.020 0.000 2.172 215 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 215 Q C 2.083 178.070 176.000 -0.022 0.000 0.964 215 Q CA 1.287 57.076 55.803 -0.025 0.000 0.855 215 Q CB 0.186 28.916 28.738 -0.012 0.000 0.918 215 Q HN 0.462 nan 8.270 nan 0.000 0.444 216 K N 0.819 121.210 120.400 -0.015 0.000 1.985 216 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 216 K C 1.973 178.562 176.600 -0.018 0.000 1.047 216 K CA 1.740 58.019 56.287 -0.013 0.000 0.932 216 K CB -0.472 32.024 32.500 -0.008 0.000 0.716 216 K HN 0.418 nan 8.250 nan 0.000 0.439 217 I N -0.602 119.953 120.570 -0.024 0.000 3.555 217 I HA 0.003 4.173 4.170 -0.000 0.000 0.304 217 I C -0.680 175.416 176.117 -0.034 0.000 1.246 217 I CA -0.001 61.283 61.300 -0.027 0.000 1.220 217 I CB -0.750 37.231 38.000 -0.032 0.000 1.001 217 I HN 0.148 nan 8.210 nan 0.000 0.513 218 N N 2.910 121.589 118.700 -0.035 0.000 2.691 218 N HA -0.163 4.576 4.740 -0.000 0.000 0.277 218 N C -0.352 175.131 175.510 -0.046 0.000 1.029 218 N CA 0.772 53.800 53.050 -0.036 0.000 0.798 218 N CB -0.667 37.807 38.487 -0.022 0.000 0.922 218 N HN 0.561 nan 8.380 nan 0.000 0.562 219 L N 0.652 121.821 121.223 -0.090 0.000 2.319 219 L HA 0.270 4.610 4.340 -0.000 0.000 0.280 219 L C 1.073 177.896 176.870 -0.077 0.000 1.099 219 L CA -0.444 54.312 54.840 -0.139 0.000 0.828 219 L CB 0.859 42.696 42.059 -0.371 0.000 1.150 219 L HN 0.283 nan 8.230 nan 0.000 0.442 220 A N 6.642 129.481 122.820 0.032 0.000 2.457 220 A HA 0.393 4.713 4.320 -0.000 0.000 0.298 220 A C -0.006 177.626 177.584 0.081 0.000 1.288 220 A CA -0.195 51.868 52.037 0.043 0.000 0.956 220 A CB -0.524 18.510 19.000 0.056 0.000 1.135 220 A HN 0.677 nan 8.150 nan 0.000 0.535 221 I N 3.493 124.059 120.570 -0.007 0.000 2.310 221 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 221 I C 0.966 177.059 176.117 -0.040 0.000 1.073 221 I CA -0.106 61.182 61.300 -0.020 0.000 1.216 221 I CB 1.175 39.094 38.000 -0.135 0.000 1.415 221 I HN 0.771 nan 8.210 nan 0.000 0.480 222 K N 2.616 123.009 120.400 -0.013 0.000 2.262 222 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 222 K C 0.513 177.093 176.600 -0.033 0.000 1.049 222 K CA 0.751 57.020 56.287 -0.030 0.000 0.979 222 K CB 0.378 32.861 32.500 -0.029 0.000 0.773 222 K HN 0.722 nan 8.250 nan 0.000 0.474 223 T N -2.024 112.510 114.554 -0.033 0.000 2.932 223 T HA 0.513 4.863 4.350 -0.000 0.000 0.318 223 T C -0.923 173.747 174.700 -0.050 0.000 1.265 223 T CA -0.928 61.162 62.100 -0.015 0.000 1.036 223 T CB 1.359 70.230 68.868 0.006 0.000 1.209 223 T HN -0.086 nan 8.240 nan 0.000 0.484 224 I N 2.065 122.621 120.570 -0.023 0.000 2.436 224 I HA 0.663 4.833 4.170 -0.000 0.000 0.289 224 I C 0.001 176.126 176.117 0.014 0.000 1.010 224 I CA -1.287 59.956 61.300 -0.095 0.000 1.098 224 I CB 1.964 39.794 38.000 -0.282 0.000 1.266 224 I HN 0.981 nan 8.210 nan 0.000 0.434 225 A N 8.795 131.558 122.820 -0.096 0.000 2.536 225 A HA 0.650 4.970 4.320 -0.000 0.000 0.329 225 A C -2.580 174.989 177.584 -0.024 0.000 1.321 225 A CA -1.474 50.501 52.037 -0.103 0.000 0.804 225 A CB 0.128 18.870 19.000 -0.430 0.000 1.126 225 A HN 0.368 nan 8.150 nan 0.000 0.480 226 P HA 0.127 nan 4.420 nan 0.000 0.276 226 P C 0.750 178.089 177.300 0.065 0.000 1.261 226 P CA -0.172 62.954 63.100 0.043 0.000 0.800 226 P CB 1.171 32.900 31.700 0.048 0.000 1.066 227 S N -1.474 114.194 115.700 -0.054 0.000 2.603 227 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 227 S C 0.466 174.858 174.600 -0.346 0.000 0.967 227 S CA 0.201 58.307 58.200 -0.155 0.000 0.920 227 S CB -0.749 62.199 63.200 -0.421 0.000 0.773 227 S HN 0.480 nan 8.310 nan 0.000 0.529 228 H N 0.318 119.322 119.070 -0.110 0.000 2.877 228 H HA 0.541 5.097 4.556 -0.000 0.000 0.347 228 H C 0.893 176.019 175.328 -0.336 0.000 1.042 228 H CA 0.044 55.921 56.048 -0.285 0.000 1.276 228 H CB 1.243 30.658 29.762 -0.579 0.000 1.681 228 H HN 0.387 nan 8.280 nan 0.000 0.521 229 G N 2.075 110.742 108.800 -0.222 0.000 2.553 229 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 229 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 229 G C -0.309 174.360 174.900 -0.386 0.000 1.277 229 G CA -0.448 44.466 45.100 -0.310 0.000 0.910 229 G HN 0.473 nan 8.290 nan 0.000 0.576 230 I N 0.858 121.151 120.570 -0.462 0.000 2.813 230 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 230 I C 1.171 176.900 176.117 -0.648 0.000 1.196 230 I CA 0.014 60.961 61.300 -0.588 0.000 1.421 230 I CB 0.620 38.244 38.000 -0.627 0.000 1.365 230 I HN 0.420 nan 8.210 nan 0.000 0.591 231 I N 6.045 126.267 120.570 -0.579 0.000 2.304 231 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 231 I C -0.786 175.210 176.117 -0.202 0.000 1.018 231 I CA -0.491 60.603 61.300 -0.343 0.000 1.260 231 I CB 0.403 38.236 38.000 -0.278 0.000 1.390 231 I HN 0.516 nan 8.210 nan 0.000 0.475 232 W N 7.305 128.592 121.300 -0.022 0.000 2.598 232 W HA 0.186 4.846 4.660 -0.000 0.000 0.396 232 W C 1.622 178.144 176.519 0.004 0.000 1.142 232 W CA -0.393 56.939 57.345 -0.021 0.000 1.568 232 W CB -0.059 29.345 29.460 -0.093 0.000 1.637 232 W HN 0.536 nan 8.180 nan 0.000 0.417 233 R N 1.691 122.319 120.500 0.214 0.000 2.103 233 R HA 0.006 4.346 4.340 -0.000 0.000 0.212 233 R C 1.578 177.908 176.300 0.050 0.000 1.107 233 R CA 0.579 56.745 56.100 0.111 0.000 1.025 233 R CB 0.063 30.384 30.300 0.035 0.000 0.929 233 R HN 0.064 nan 8.270 nan 0.000 0.456 234 K N 0.410 120.850 120.400 0.067 0.000 2.262 234 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 234 K C -0.233 176.398 176.600 0.053 0.000 1.049 234 K CA 0.729 57.039 56.287 0.038 0.000 0.979 234 K CB 0.176 32.694 32.500 0.031 0.000 0.773 234 K HN 0.199 nan 8.250 nan 0.000 0.474 235 D N -0.054 120.410 120.400 0.107 0.000 2.978 235 D HA 0.106 4.745 4.640 -0.000 0.000 0.268 235 D C -2.208 174.112 176.300 0.032 0.000 1.252 235 D CA -1.261 52.777 54.000 0.063 0.000 0.771 235 D CB 0.968 41.806 40.800 0.064 0.000 1.361 235 D HN -0.143 nan 8.370 nan 0.000 0.558 236 P HA 0.076 nan 4.420 nan 0.000 0.242 236 P C 1.342 178.465 177.300 -0.296 0.000 1.197 236 P CA 0.273 63.252 63.100 -0.202 0.000 0.765 236 P CB 0.389 31.983 31.700 -0.177 0.000 0.936 237 G N 0.673 109.361 108.800 -0.187 0.000 2.403 237 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 237 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 237 G C 1.858 176.629 174.900 -0.215 0.000 1.154 237 G CA 0.173 45.167 45.100 -0.178 0.000 0.784 237 G HN 0.183 nan 8.290 nan 0.000 0.538 238 R N 0.035 120.407 120.500 -0.214 0.000 2.097 238 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 238 R C 2.542 178.625 176.300 -0.361 0.000 1.135 238 R CA 2.123 58.085 56.100 -0.229 0.000 0.934 238 R CB -0.373 29.844 30.300 -0.137 0.000 0.846 238 R HN 0.505 nan 8.270 nan 0.000 0.431 239 I N -0.988 119.228 120.570 -0.591 0.000 2.546 239 I HA -0.100 4.070 4.170 -0.000 0.000 0.255 239 I C 1.922 177.852 176.117 -0.312 0.000 1.163 239 I CA 1.191 62.145 61.300 -0.577 0.000 1.457 239 I CB -0.444 36.993 38.000 -0.938 0.000 1.092 239 I HN 0.128 nan 8.210 nan 0.000 0.434 240 I N 1.003 121.413 120.570 -0.266 0.000 2.252 240 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 240 I C 2.515 178.566 176.117 -0.111 0.000 1.102 240 I CA 1.432 62.683 61.300 -0.082 0.000 1.385 240 I CB -0.389 37.519 38.000 -0.153 0.000 1.064 240 I HN 0.291 nan 8.210 nan 0.000 0.414 241 E N 1.035 121.122 120.200 -0.188 0.000 2.047 241 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 241 E C 2.389 178.801 176.600 -0.313 0.000 0.987 241 E CA 1.204 57.487 56.400 -0.195 0.000 0.799 241 E CB -0.191 29.402 29.700 -0.178 0.000 0.752 241 E HN 0.476 nan 8.360 nan 0.000 0.449 242 A N 0.980 123.520 122.820 -0.466 0.000 1.873 242 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 242 A C 1.990 178.910 177.584 -1.108 0.000 1.193 242 A CA 1.587 53.057 52.037 -0.946 0.000 0.629 242 A CB -0.994 17.348 19.000 -1.096 0.000 0.826 242 A HN 0.271 nan 8.150 nan 0.000 0.447 243 Y N -0.090 119.725 120.300 -0.809 0.000 2.165 243 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 243 Y C 2.958 178.656 175.900 -0.338 0.000 1.155 243 Y CA 0.706 58.490 58.100 -0.527 0.000 1.164 243 Y CB -0.821 37.444 38.460 -0.324 0.000 0.978 243 Y HN 0.353 nan 8.280 nan 0.000 0.513 244 A N -0.105 122.652 122.820 -0.105 0.000 1.865 244 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 244 A C 2.404 179.923 177.584 -0.109 0.000 1.191 244 A CA 1.888 53.886 52.037 -0.065 0.000 0.623 244 A CB -0.708 18.255 19.000 -0.061 0.000 0.826 244 A HN 0.380 nan 8.150 nan 0.000 0.444 245 R N -1.443 118.927 120.500 -0.217 0.000 2.082 245 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 245 R C 2.099 178.362 176.300 -0.061 0.000 1.136 245 R CA 1.922 57.919 56.100 -0.171 0.000 0.935 245 R CB -0.391 29.742 30.300 -0.278 0.000 0.842 245 R HN 0.758 nan 8.270 nan 0.000 0.430 246 W N -0.135 121.030 121.300 -0.224 0.000 2.342 246 W HA -0.111 4.549 4.660 -0.000 0.000 0.297 246 W C 2.286 178.702 176.519 -0.172 0.000 1.213 246 W CA 0.888 58.046 57.345 -0.311 0.000 1.251 246 W CB -1.044 27.938 29.460 -0.796 0.000 1.136 246 W HN 0.270 nan 8.180 nan 0.000 0.526 247 A N -0.149 122.706 122.820 0.059 0.000 1.929 247 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 247 A C 1.994 179.650 177.584 0.120 0.000 1.176 247 A CA 1.712 53.850 52.037 0.168 0.000 0.628 247 A CB -0.844 18.254 19.000 0.163 0.000 0.816 247 A HN 0.359 nan 8.150 nan 0.000 0.444 248 E N -0.863 119.381 120.200 0.073 0.000 2.049 248 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 248 E C 1.310 177.949 176.600 0.066 0.000 1.007 248 E CA 1.419 57.852 56.400 0.056 0.000 0.809 248 E CB -0.318 29.400 29.700 0.030 0.000 0.749 248 E HN 0.829 nan 8.360 nan 0.000 0.450 249 G N 0.725 109.573 108.800 0.079 0.000 2.131 249 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.223 249 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.223 249 G C 0.609 175.544 174.900 0.058 0.000 0.990 249 G CA 0.594 45.740 45.100 0.077 0.000 0.671 249 G HN 0.445 nan 8.290 nan 0.000 0.521 250 Q N 0.045 119.876 119.800 0.052 0.000 2.226 250 Q HA 0.255 4.595 4.340 -0.000 0.000 0.204 250 Q C 1.902 177.927 176.000 0.043 0.000 0.975 250 Q CA 1.847 57.674 55.803 0.039 0.000 0.866 250 Q CB -0.320 28.436 28.738 0.030 0.000 0.915 250 Q HN 2.036 nan 8.270 nan 0.000 0.440 251 G N 0.645 109.481 108.800 0.060 0.000 2.749 251 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 251 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 251 G C -0.976 173.955 174.900 0.051 0.000 1.364 251 G CA 0.097 45.233 45.100 0.060 0.000 0.888 251 G HN 0.344 nan 8.290 nan 0.000 0.566 252 K N -0.533 119.895 120.400 0.046 0.000 2.352 252 K HA 0.708 5.028 4.320 -0.000 0.000 0.240 252 K C 0.276 176.891 176.600 0.024 0.000 1.017 252 K CA -0.368 55.941 56.287 0.037 0.000 0.851 252 K CB 2.110 34.637 32.500 0.044 0.000 1.261 252 K HN 1.120 nan 8.250 nan 0.000 0.451 253 A N 2.409 125.239 122.820 0.017 0.000 2.981 253 A HA 0.079 4.399 4.320 -0.000 0.000 0.280 253 A C -0.196 177.391 177.584 0.005 0.000 1.797 253 A CA 0.528 52.569 52.037 0.007 0.000 1.456 253 A CB -0.740 18.261 19.000 0.002 0.000 1.057 253 A HN 0.607 nan 8.150 nan 0.000 0.602 254 K N 0.838 121.243 120.400 0.009 0.000 2.562 254 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 254 K C -1.407 175.201 176.600 0.013 0.000 0.938 254 K CA -0.366 55.926 56.287 0.009 0.000 0.840 254 K CB 1.810 34.322 32.500 0.021 0.000 1.390 254 K HN 0.619 nan 8.250 nan 0.000 0.428 255 A N 2.142 124.968 122.820 0.010 0.000 2.413 255 A HA 0.721 5.041 4.320 -0.000 0.000 0.307 255 A C -1.475 176.137 177.584 0.046 0.000 1.087 255 A CA -0.713 51.338 52.037 0.022 0.000 0.750 255 A CB 2.046 21.048 19.000 0.004 0.000 1.296 255 A HN 0.326 nan 8.150 nan 0.000 0.423 256 V N 2.344 122.307 119.914 0.081 0.000 2.444 256 V HA 0.418 4.538 4.120 -0.000 0.000 0.294 256 V C -0.658 175.537 176.094 0.168 0.000 1.022 256 V CA -0.141 62.245 62.300 0.144 0.000 0.850 256 V CB 1.353 33.287 31.823 0.185 0.000 0.992 256 V HN 0.701 nan 8.190 nan 0.000 0.426 257 I N 4.492 125.181 120.570 0.198 0.000 2.355 257 I HA 0.738 4.908 4.170 -0.000 0.000 0.288 257 I C 0.218 176.556 176.117 0.369 0.000 0.999 257 I CA -0.395 61.062 61.300 0.262 0.000 1.163 257 I CB 1.693 39.816 38.000 0.207 0.000 1.316 257 I HN 0.670 nan 8.210 nan 0.000 0.454 258 A N 7.099 130.126 122.820 0.345 0.000 2.355 258 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 258 A C -1.110 176.638 177.584 0.273 0.000 1.094 258 A CA -0.350 51.870 52.037 0.304 0.000 0.764 258 A CB 1.203 20.292 19.000 0.149 0.000 1.230 258 A HN 0.779 nan 8.150 nan 0.000 0.448 259 Y N -0.505 119.840 120.300 0.075 0.000 2.930 259 Y HA 0.814 5.364 4.550 -0.000 0.000 0.336 259 Y C -1.623 174.281 175.900 0.007 0.000 1.416 259 Y CA -0.986 57.107 58.100 -0.012 0.000 1.091 259 Y CB 0.825 39.307 38.460 0.038 0.000 1.631 259 Y HN 0.572 nan 8.280 nan 0.000 0.436 260 D N -0.417 119.851 120.400 -0.219 0.000 2.683 260 D HA 0.488 5.128 4.640 -0.000 0.000 0.246 260 D C -1.699 174.668 176.300 0.111 0.000 1.238 260 D CA 0.164 54.012 54.000 -0.255 0.000 0.759 260 D CB 2.685 43.347 40.800 -0.230 0.000 1.349 260 D HN 0.990 nan 8.370 nan 0.000 0.426 261 T N -1.644 112.959 114.554 0.082 0.000 2.841 261 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 261 T C 0.701 175.358 174.700 -0.072 0.000 1.166 261 T CA -0.582 61.566 62.100 0.080 0.000 1.007 261 T CB 1.712 70.692 68.868 0.187 0.000 1.253 261 T HN 0.326 nan 8.240 nan 0.000 0.511 262 M N -0.871 118.640 119.600 -0.149 0.000 2.691 262 M HA 0.330 4.810 4.480 -0.000 0.000 0.261 262 M C 0.465 176.305 176.300 -0.768 0.000 1.227 262 M CA 0.681 55.678 55.300 -0.504 0.000 1.197 262 M CB 0.386 32.681 32.600 -0.508 0.000 1.294 262 M HN 0.707 nan 8.290 nan 0.000 0.508 263 W N 0.139 121.494 121.300 0.093 0.000 2.467 263 W HA 0.496 5.156 4.660 -0.000 0.000 0.369 263 W C 0.230 176.799 176.519 0.084 0.000 0.938 263 W CA -0.381 57.015 57.345 0.085 0.000 1.845 263 W CB 0.498 30.013 29.460 0.092 0.000 1.167 263 W HN 0.044 nan 8.180 nan 0.000 0.558 264 L N -1.566 119.789 121.223 0.220 0.000 4.110 264 L HA -0.426 3.913 4.340 -0.000 0.000 0.404 264 L C 1.851 178.813 176.870 0.154 0.000 0.763 264 L CA 0.983 55.929 54.840 0.178 0.000 2.413 264 L CB -1.787 40.367 42.059 0.158 0.000 1.244 264 L HN -0.071 nan 8.230 nan 0.000 0.614 265 S N -0.300 115.508 115.700 0.180 0.000 2.353 265 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 265 S C 1.716 176.394 174.600 0.129 0.000 1.035 265 S CA 2.309 60.596 58.200 0.144 0.000 1.025 265 S CB -0.243 63.053 63.200 0.161 0.000 0.902 265 S HN 0.607 nan 8.310 nan 0.000 0.440 266 T N 1.477 116.127 114.554 0.159 0.000 2.788 266 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 266 T C 1.766 176.521 174.700 0.091 0.000 1.044 266 T CA 1.393 63.610 62.100 0.195 0.000 1.139 266 T CB -0.275 68.722 68.868 0.215 0.000 0.867 266 T HN 0.552 nan 8.240 nan 0.000 0.454 267 E N 0.915 121.136 120.200 0.036 0.000 2.150 267 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 267 E C 2.037 178.574 176.600 -0.106 0.000 0.985 267 E CA 0.803 57.106 56.400 -0.162 0.000 0.814 267 E CB 0.095 29.848 29.700 0.090 0.000 0.752 267 E HN 0.383 nan 8.360 nan 0.000 0.466 268 K N -0.058 120.336 120.400 -0.010 0.000 2.103 268 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 268 K C 2.218 178.814 176.600 -0.007 0.000 1.052 268 K CA 1.070 57.359 56.287 0.004 0.000 0.945 268 K CB -0.111 32.404 32.500 0.025 0.000 0.722 268 K HN 0.284 nan 8.250 nan 0.000 0.443 269 M N 0.695 120.278 119.600 -0.029 0.000 2.086 269 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 269 M C 2.529 178.647 176.300 -0.303 0.000 1.067 269 M CA 1.540 56.771 55.300 -0.116 0.000 1.116 269 M CB -0.522 32.049 32.600 -0.049 0.000 1.348 269 M HN 0.168 nan 8.290 nan 0.000 0.407 270 A N -0.613 122.018 122.820 -0.314 0.000 1.948 270 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 270 A C 2.022 179.467 177.584 -0.232 0.000 1.177 270 A CA 1.846 53.647 52.037 -0.393 0.000 0.636 270 A CB -1.270 17.463 19.000 -0.444 0.000 0.815 270 A HN 0.579 nan 8.150 nan 0.000 0.449 271 H N -0.357 118.584 119.070 -0.215 0.000 2.326 271 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 271 H C 2.403 177.671 175.328 -0.100 0.000 1.081 271 H CA 1.466 57.439 56.048 -0.125 0.000 1.334 271 H CB -0.138 29.578 29.762 -0.077 0.000 1.385 271 H HN 0.434 nan 8.280 nan 0.000 0.504 272 A N 1.572 124.376 122.820 -0.027 0.000 1.859 272 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 272 A C 2.805 180.314 177.584 -0.124 0.000 1.198 272 A CA 1.612 53.633 52.037 -0.026 0.000 0.629 272 A CB -1.151 17.844 19.000 -0.007 0.000 0.830 272 A HN 0.425 nan 8.150 nan 0.000 0.446 273 L N -1.269 119.821 121.223 -0.221 0.000 2.013 273 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 273 L C 2.890 179.609 176.870 -0.252 0.000 1.073 273 L CA 2.153 56.830 54.840 -0.271 0.000 0.753 273 L CB -0.426 41.390 42.059 -0.405 0.000 0.890 273 L HN 0.645 nan 8.230 nan 0.000 0.432 274 M N -0.432 119.020 119.600 -0.248 0.000 2.108 274 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 274 M C 1.711 177.861 176.300 -0.249 0.000 1.066 274 M CA 1.904 57.066 55.300 -0.230 0.000 1.107 274 M CB -0.213 32.245 32.600 -0.236 0.000 1.356 274 M HN 0.199 nan 8.290 nan 0.000 0.406 275 D N 0.113 120.349 120.400 -0.274 0.000 2.117 275 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 275 D C 1.923 178.069 176.300 -0.258 0.000 0.987 275 D CA 1.729 55.626 54.000 -0.173 0.000 0.829 275 D CB -0.543 40.252 40.800 -0.009 0.000 0.961 275 D HN 0.615 nan 8.370 nan 0.000 0.460 276 G N 0.550 109.031 108.800 -0.532 0.000 2.402 276 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 276 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 276 G C 1.860 176.464 174.900 -0.494 0.000 1.162 276 G CA 0.177 44.676 45.100 -1.002 0.000 0.777 276 G HN 0.224 nan 8.290 nan 0.000 0.539 277 L N 0.205 121.240 121.223 -0.313 0.000 1.994 277 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 277 L C 3.032 179.811 176.870 -0.153 0.000 1.071 277 L CA 0.667 55.389 54.840 -0.196 0.000 0.745 277 L CB -0.530 41.440 42.059 -0.148 0.000 0.892 277 L HN 0.080 nan 8.230 nan 0.000 0.431 278 V N 0.016 119.843 119.914 -0.144 0.000 2.332 278 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 278 V C 2.721 178.768 176.094 -0.078 0.000 1.055 278 V CA 1.857 64.099 62.300 -0.096 0.000 1.038 278 V CB -1.020 30.750 31.823 -0.088 0.000 0.651 278 V HN 0.512 nan 8.190 nan 0.000 0.450 279 A N 0.624 123.385 122.820 -0.099 0.000 1.877 279 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 279 A C 2.338 179.889 177.584 -0.055 0.000 1.186 279 A CA 1.844 53.852 52.037 -0.049 0.000 0.620 279 A CB -1.213 17.776 19.000 -0.018 0.000 0.822 279 A HN 0.566 nan 8.150 nan 0.000 0.443 280 G N -2.059 106.679 108.800 -0.103 0.000 2.708 280 G HA2 0.307 4.267 3.960 -0.000 0.000 0.210 280 G HA3 0.307 4.267 3.960 -0.000 0.000 0.210 280 G C 1.143 176.013 174.900 -0.050 0.000 1.141 280 G CA 0.799 45.854 45.100 -0.076 0.000 0.788 280 G HN 1.745 nan 8.290 nan 0.000 0.531 281 G N -2.152 106.620 108.800 -0.046 0.000 2.184 281 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 281 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 281 G C 0.277 175.159 174.900 -0.030 0.000 0.995 281 G CA -0.024 45.057 45.100 -0.031 0.000 0.651 281 G HN 0.531 nan 8.290 nan 0.000 0.511 282 C N 1.077 120.352 119.300 -0.042 0.000 2.370 282 C HA 0.665 5.125 4.460 -0.000 0.000 0.354 282 C C 0.764 175.732 174.990 -0.035 0.000 1.218 282 C CA -0.624 58.373 59.018 -0.035 0.000 2.154 282 C CB 1.320 29.036 27.740 -0.041 0.000 2.391 282 C HN 0.568 nan 8.230 nan 0.000 0.540 283 E N 1.301 121.488 120.200 -0.022 0.000 2.331 283 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 283 E C -1.251 175.334 176.600 -0.026 0.000 1.036 283 E CA -0.187 56.201 56.400 -0.021 0.000 0.864 283 E CB 0.790 30.486 29.700 -0.006 0.000 1.035 283 E HN 0.522 nan 8.360 nan 0.000 0.408 284 V N 4.418 124.308 119.914 -0.040 0.000 2.680 284 V HA 0.391 4.511 4.120 -0.000 0.000 0.309 284 V C -0.487 175.567 176.094 -0.066 0.000 1.052 284 V CA -0.975 61.297 62.300 -0.046 0.000 0.908 284 V CB 1.978 33.760 31.823 -0.067 0.000 1.001 284 V HN 0.612 nan 8.190 nan 0.000 0.431 285 K N 4.239 124.597 120.400 -0.070 0.000 2.394 285 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 285 K C -1.172 175.268 176.600 -0.268 0.000 0.967 285 K CA -0.369 55.798 56.287 -0.200 0.000 0.855 285 K CB 2.333 34.774 32.500 -0.098 0.000 1.101 285 K HN 0.541 nan 8.250 nan 0.000 0.433 286 L N 3.767 124.778 121.223 -0.353 0.000 2.289 286 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 286 L C -1.197 175.457 176.870 -0.360 0.000 1.049 286 L CA -0.707 54.031 54.840 -0.171 0.000 0.804 286 L CB 0.442 42.488 42.059 -0.021 0.000 1.195 286 L HN 0.422 nan 8.230 nan 0.000 0.428 287 F N 3.818 123.865 119.950 0.163 0.000 2.553 287 F HA 0.305 4.832 4.527 -0.000 0.000 0.335 287 F C 0.108 175.857 175.800 -0.084 0.000 1.148 287 F CA -0.830 57.202 58.000 0.053 0.000 0.963 287 F CB 1.462 40.471 39.000 0.014 0.000 1.217 287 F HN 0.290 nan 8.300 nan 0.000 0.441 288 K N 4.839 125.242 120.400 0.005 0.000 2.220 288 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 288 K C 0.935 177.424 176.600 -0.184 0.000 1.098 288 K CA -0.106 55.958 56.287 -0.372 0.000 0.928 288 K CB 0.336 32.710 32.500 -0.210 0.000 1.214 288 K HN 0.810 nan 8.250 nan 0.000 0.442 289 L N 2.368 123.456 121.223 -0.226 0.000 2.103 289 L HA -0.312 4.028 4.340 -0.000 0.000 0.215 289 L C 2.266 179.069 176.870 -0.112 0.000 1.080 289 L CA 1.853 56.610 54.840 -0.137 0.000 0.764 289 L CB -0.651 41.319 42.059 -0.149 0.000 0.890 289 L HN 0.725 nan 8.230 nan 0.000 0.435 290 S N -0.524 115.098 115.700 -0.130 0.000 2.507 290 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 290 S C 1.237 175.803 174.600 -0.056 0.000 0.988 290 S CA 0.823 58.968 58.200 -0.090 0.000 0.944 290 S CB -0.341 62.800 63.200 -0.098 0.000 0.762 290 S HN 0.381 nan 8.310 nan 0.000 0.526 291 V N -2.153 117.735 119.914 -0.043 0.000 2.991 291 V HA 0.588 4.708 4.120 -0.000 0.000 0.355 291 V C -0.241 175.867 176.094 0.024 0.000 1.384 291 V CA -0.569 61.727 62.300 -0.008 0.000 1.171 291 V CB -0.295 31.527 31.823 -0.002 0.000 1.190 291 V HN 0.270 nan 8.190 nan 0.000 0.540 292 S N 0.662 116.369 115.700 0.013 0.000 2.599 292 S HA 0.563 5.033 4.470 -0.000 0.000 0.287 292 S C -1.251 173.326 174.600 -0.038 0.000 1.105 292 S CA -0.418 57.800 58.200 0.030 0.000 0.899 292 S CB 2.168 65.422 63.200 0.091 0.000 1.100 292 S HN 0.486 nan 8.310 nan 0.000 0.482 293 D N 1.072 121.445 120.400 -0.045 0.000 2.365 293 D HA 0.168 4.808 4.640 -0.000 0.000 0.237 293 D C 1.163 177.352 176.300 -0.185 0.000 1.190 293 D CA -0.368 53.600 54.000 -0.054 0.000 0.867 293 D CB 0.563 41.392 40.800 0.048 0.000 1.050 293 D HN 0.531 nan 8.370 nan 0.000 0.491 294 R N 3.755 124.151 120.500 -0.174 0.000 2.119 294 R HA -0.221 4.119 4.340 -0.000 0.000 0.246 294 R C 1.186 177.325 176.300 -0.268 0.000 1.146 294 R CA 1.614 57.580 56.100 -0.223 0.000 0.962 294 R CB 0.036 30.240 30.300 -0.161 0.000 0.863 294 R HN 0.456 nan 8.270 nan 0.000 0.442 295 N N 0.551 119.086 118.700 -0.274 0.000 2.166 295 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 295 N C 1.003 176.322 175.510 -0.318 0.000 1.019 295 N CA 1.427 54.256 53.050 -0.368 0.000 0.856 295 N CB -0.244 37.894 38.487 -0.581 0.000 0.993 295 N HN 0.384 nan 8.380 nan 0.000 0.426 296 D N 0.659 120.903 120.400 -0.260 0.000 2.162 296 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 296 D C 2.102 178.212 176.300 -0.316 0.000 0.967 296 D CA 0.374 54.257 54.000 -0.194 0.000 0.840 296 D CB 0.026 40.788 40.800 -0.064 0.000 0.972 296 D HN -0.023 nan 8.370 nan 0.000 0.482 297 V N 1.635 121.200 119.914 -0.581 0.000 2.287 297 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 297 V C 2.556 178.430 176.094 -0.367 0.000 1.053 297 V CA 1.193 62.978 62.300 -0.859 0.000 1.027 297 V CB -0.280 31.042 31.823 -0.835 0.000 0.646 297 V HN 0.182 nan 8.190 nan 0.000 0.447 298 I N -0.329 120.067 120.570 -0.289 0.000 2.361 298 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 298 I C 2.567 178.581 176.117 -0.173 0.000 1.133 298 I CA 1.581 62.760 61.300 -0.202 0.000 1.413 298 I CB -0.324 37.552 38.000 -0.206 0.000 1.073 298 I HN 0.327 nan 8.210 nan 0.000 0.424 299 K N 0.872 121.165 120.400 -0.179 0.000 2.026 299 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 299 K C 1.939 178.475 176.600 -0.107 0.000 1.048 299 K CA 1.422 57.620 56.287 -0.150 0.000 0.929 299 K CB 0.045 32.476 32.500 -0.114 0.000 0.713 299 K HN 0.165 nan 8.250 nan 0.000 0.439 300 E N 0.902 121.077 120.200 -0.042 0.000 2.110 300 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 300 E C 2.024 178.633 176.600 0.015 0.000 0.988 300 E CA 0.961 57.384 56.400 0.039 0.000 0.804 300 E CB -0.173 29.645 29.700 0.197 0.000 0.745 300 E HN 0.472 nan 8.360 nan 0.000 0.458 301 I N 0.809 121.368 120.570 -0.018 0.000 2.567 301 I HA -0.256 3.914 4.170 -0.000 0.000 0.257 301 I C 2.348 178.442 176.117 -0.038 0.000 1.184 301 I CA 0.238 61.526 61.300 -0.019 0.000 1.451 301 I CB -0.192 37.781 38.000 -0.045 0.000 1.089 301 I HN 0.087 nan 8.210 nan 0.000 0.441 302 L N 0.953 122.128 121.223 -0.081 0.000 1.955 302 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 302 L C 2.136 178.979 176.870 -0.044 0.000 1.072 302 L CA 2.118 56.897 54.840 -0.102 0.000 0.755 302 L CB -0.764 41.145 42.059 -0.250 0.000 0.888 302 L HN 0.200 nan 8.230 nan 0.000 0.432 303 D N 0.176 120.555 120.400 -0.035 0.000 2.123 303 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 303 D C 1.021 177.344 176.300 0.038 0.000 0.992 303 D CA 1.103 55.126 54.000 0.038 0.000 0.833 303 D CB -0.311 40.522 40.800 0.055 0.000 0.954 303 D HN 0.464 nan 8.370 nan 0.000 0.455 304 A N 0.811 123.647 122.820 0.027 0.000 2.565 304 A HA -0.043 4.277 4.320 -0.000 0.000 0.237 304 A C 1.223 178.823 177.584 0.025 0.000 1.053 304 A CA 0.322 52.377 52.037 0.030 0.000 0.755 304 A CB 0.255 19.277 19.000 0.037 0.000 0.980 304 A HN 0.155 nan 8.150 nan 0.000 0.506 305 R N 1.304 121.818 120.500 0.023 0.000 2.237 305 R HA 0.255 4.595 4.340 -0.000 0.000 0.195 305 R C 0.526 176.836 176.300 0.016 0.000 0.956 305 R CA 0.898 57.009 56.100 0.019 0.000 1.029 305 R CB 0.302 30.611 30.300 0.016 0.000 0.972 305 R HN 0.759 nan 8.270 nan 0.000 0.493 306 A N 0.943 123.774 122.820 0.019 0.000 2.355 306 A HA 0.605 4.925 4.320 -0.000 0.000 0.317 306 A C -0.887 176.719 177.584 0.036 0.000 1.094 306 A CA -0.485 51.564 52.037 0.021 0.000 0.764 306 A CB 1.817 20.824 19.000 0.011 0.000 1.230 306 A HN -0.032 nan 8.150 nan 0.000 0.448 307 V N 3.673 123.613 119.914 0.042 0.000 2.447 307 V HA 0.459 4.579 4.120 -0.000 0.000 0.292 307 V C -0.714 175.429 176.094 0.083 0.000 1.021 307 V CA -0.251 62.084 62.300 0.059 0.000 0.850 307 V CB 1.017 32.860 31.823 0.034 0.000 1.005 307 V HN 0.778 nan 8.190 nan 0.000 0.426 308 L N 4.263 125.567 121.223 0.134 0.000 2.356 308 L HA 0.903 5.243 4.340 -0.000 0.000 0.277 308 L C -0.855 176.164 176.870 0.250 0.000 0.996 308 L CA -0.925 54.044 54.840 0.215 0.000 0.822 308 L CB 1.890 44.115 42.059 0.277 0.000 1.256 308 L HN 0.260 nan 8.230 nan 0.000 0.413 309 V N 1.527 121.506 119.914 0.110 0.000 2.495 309 V HA 0.854 4.974 4.120 -0.000 0.000 0.298 309 V C 0.455 176.235 176.094 -0.524 0.000 1.031 309 V CA -0.244 62.011 62.300 -0.075 0.000 0.871 309 V CB 1.813 33.593 31.823 -0.071 0.000 0.988 309 V HN 0.970 nan 8.190 nan 0.000 0.432 310 G N 1.887 110.229 108.800 -0.765 0.000 2.524 310 G HA2 0.693 4.653 3.960 -0.000 0.000 0.310 310 G HA3 0.693 4.653 3.960 -0.000 0.000 0.310 310 G C -1.074 173.569 174.900 -0.427 0.000 1.279 310 G CA -0.550 43.780 45.100 -1.284 0.000 0.974 310 G HN 0.819 nan 8.290 nan 0.000 0.484 311 S N 1.407 116.924 115.700 -0.305 0.000 2.535 311 S HA 0.755 5.225 4.470 -0.000 0.000 0.272 311 S C -2.973 171.589 174.600 -0.063 0.000 1.149 311 S CA -0.755 57.376 58.200 -0.115 0.000 0.888 311 S CB 2.237 65.369 63.200 -0.113 0.000 1.110 311 S HN 0.321 nan 8.310 nan 0.000 0.463 312 P HA 0.383 nan 4.420 nan 0.000 0.289 312 P C -0.898 176.380 177.300 -0.036 0.000 1.299 312 P CA -0.313 62.793 63.100 0.010 0.000 0.766 312 P CB 0.413 32.134 31.700 0.035 0.000 1.226 313 T N 0.866 115.385 114.554 -0.058 0.000 2.770 313 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 313 T C -0.261 174.354 174.700 -0.141 0.000 0.988 313 T CA -0.197 61.831 62.100 -0.121 0.000 0.957 313 T CB -0.198 68.561 68.868 -0.182 0.000 0.930 313 T HN 0.243 nan 8.240 nan 0.000 0.443 314 I N 3.679 124.189 120.570 -0.101 0.000 2.465 314 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 314 I C -0.341 175.743 176.117 -0.055 0.000 1.014 314 I CA -0.616 60.644 61.300 -0.066 0.000 1.093 314 I CB 1.002 38.985 38.000 -0.028 0.000 1.267 314 I HN 0.604 nan 8.210 nan 0.000 0.431 315 N N 6.968 125.653 118.700 -0.024 0.000 2.708 315 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 315 N C 0.272 175.770 175.510 -0.020 0.000 1.017 315 N CA 1.273 54.330 53.050 0.012 0.000 0.742 315 N CB -1.033 37.471 38.487 0.029 0.000 0.943 315 N HN 0.886 nan 8.380 nan 0.000 0.539 316 N N -2.103 116.552 118.700 -0.076 0.000 2.955 316 N HA -0.189 4.551 4.740 -0.000 0.000 0.230 316 N C -0.000 175.461 175.510 -0.081 0.000 0.891 316 N CA 1.824 54.822 53.050 -0.086 0.000 1.002 316 N CB -0.545 37.921 38.487 -0.035 0.000 1.063 316 N HN 0.610 nan 8.380 nan 0.000 0.601 317 D N 0.089 120.448 120.400 -0.069 0.000 2.577 317 D HA 0.553 5.193 4.640 -0.000 0.000 0.248 317 D C 0.418 176.675 176.300 -0.073 0.000 1.181 317 D CA -0.400 53.562 54.000 -0.063 0.000 1.083 317 D CB 1.200 41.974 40.800 -0.044 0.000 1.198 317 D HN -0.062 nan 8.370 nan 0.000 0.626 318 I N 0.744 121.275 120.570 -0.065 0.000 2.947 318 I HA 0.168 4.338 4.170 -0.000 0.000 0.314 318 I C -0.163 175.918 176.117 -0.061 0.000 1.028 318 I CA -1.035 60.223 61.300 -0.069 0.000 1.077 318 I CB 1.517 39.473 38.000 -0.072 0.000 1.274 318 I HN 0.190 nan 8.210 nan 0.000 0.485 319 L N 5.203 126.387 121.223 -0.065 0.000 2.418 319 L HA 0.205 4.545 4.340 -0.000 0.000 0.274 319 L C -1.727 175.105 176.870 -0.064 0.000 1.135 319 L CA -1.311 53.491 54.840 -0.062 0.000 0.870 319 L CB 0.256 42.274 42.059 -0.067 0.000 1.154 319 L HN 0.277 nan 8.230 nan 0.000 0.462 320 P HA -0.180 nan 4.420 nan 0.000 0.217 320 P C 1.506 178.768 177.300 -0.063 0.000 1.148 320 P CA 0.983 64.050 63.100 -0.054 0.000 0.828 320 P CB 0.184 31.856 31.700 -0.046 0.000 0.783 321 V N -1.367 118.504 119.914 -0.070 0.000 3.078 321 V HA -0.128 3.992 4.120 -0.000 0.000 0.265 321 V C 2.052 178.094 176.094 -0.087 0.000 1.122 321 V CA 1.433 63.685 62.300 -0.079 0.000 1.141 321 V CB -0.958 30.811 31.823 -0.091 0.000 0.735 321 V HN 0.033 nan 8.190 nan 0.000 0.498 322 V N -0.793 119.070 119.914 -0.085 0.000 3.471 322 V HA -0.032 4.088 4.120 -0.000 0.000 0.258 322 V C 2.292 178.339 176.094 -0.079 0.000 1.192 322 V CA 1.141 63.388 62.300 -0.088 0.000 1.116 322 V CB 0.203 31.970 31.823 -0.093 0.000 0.792 322 V HN 0.544 nan 8.190 nan 0.000 0.459 323 S N 1.247 116.904 115.700 -0.071 0.000 2.353 323 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 323 S C -0.107 174.453 174.600 -0.066 0.000 1.035 323 S CA 1.913 60.074 58.200 -0.064 0.000 1.025 323 S CB -1.515 61.651 63.200 -0.057 0.000 0.902 323 S HN 0.471 nan 8.310 nan 0.000 0.440 324 P HA -0.147 nan 4.420 nan 0.000 0.217 324 P C 1.706 178.958 177.300 -0.080 0.000 1.162 324 P CA 0.922 63.979 63.100 -0.072 0.000 0.901 324 P CB -0.155 31.500 31.700 -0.075 0.000 0.793 325 L N -1.127 120.043 121.223 -0.089 0.000 2.079 325 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 325 L C 2.164 178.985 176.870 -0.081 0.000 1.081 325 L CA 1.817 56.600 54.840 -0.096 0.000 0.752 325 L CB -0.832 41.167 42.059 -0.100 0.000 0.896 325 L HN 0.026 nan 8.230 nan 0.000 0.433 326 L N -0.621 120.558 121.223 -0.073 0.000 2.027 326 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 326 L C 2.246 179.079 176.870 -0.061 0.000 1.074 326 L CA 1.259 56.060 54.840 -0.065 0.000 0.745 326 L CB -0.589 41.432 42.059 -0.062 0.000 0.898 326 L HN 0.245 nan 8.230 nan 0.000 0.433 327 D N -0.472 119.892 120.400 -0.061 0.000 2.183 327 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 327 D C 1.737 177.999 176.300 -0.062 0.000 0.969 327 D CA 0.923 54.889 54.000 -0.056 0.000 0.842 327 D CB -0.127 40.643 40.800 -0.050 0.000 0.957 327 D HN 0.216 nan 8.370 nan 0.000 0.484 328 D N 0.480 120.838 120.400 -0.071 0.000 2.117 328 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 328 D C 2.283 178.530 176.300 -0.089 0.000 0.987 328 D CA 0.475 54.427 54.000 -0.081 0.000 0.829 328 D CB -0.093 40.651 40.800 -0.094 0.000 0.961 328 D HN 0.171 nan 8.370 nan 0.000 0.460 329 L N -0.309 120.864 121.223 -0.084 0.000 2.093 329 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 329 L C 2.632 179.457 176.870 -0.076 0.000 1.085 329 L CA 0.425 55.216 54.840 -0.082 0.000 0.755 329 L CB -0.341 41.677 42.059 -0.068 0.000 0.904 329 L HN -0.029 nan 8.230 nan 0.000 0.435 330 V N 0.406 120.281 119.914 -0.065 0.000 2.255 330 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 330 V C 2.607 178.661 176.094 -0.067 0.000 1.051 330 V CA 2.246 64.512 62.300 -0.057 0.000 1.018 330 V CB -1.230 30.564 31.823 -0.048 0.000 0.641 330 V HN 0.583 nan 8.190 nan 0.000 0.445 331 G N -0.712 108.045 108.800 -0.072 0.000 2.408 331 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 331 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 331 G C 1.488 176.309 174.900 -0.131 0.000 1.150 331 G CA 0.573 45.623 45.100 -0.083 0.000 0.776 331 G HN 0.490 nan 8.290 nan 0.000 0.542 332 L N -0.323 120.814 121.223 -0.143 0.000 2.551 332 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 332 L C 0.778 177.531 176.870 -0.195 0.000 1.153 332 L CA -0.282 54.439 54.840 -0.198 0.000 0.851 332 L CB -0.139 41.813 42.059 -0.178 0.000 0.959 332 L HN 0.049 nan 8.230 nan 0.000 0.451 333 R N -1.184 119.233 120.500 -0.138 0.000 3.092 333 R HA -0.148 4.192 4.340 -0.000 0.000 0.245 333 R C -2.214 174.030 176.300 -0.093 0.000 0.881 333 R CA 0.048 56.085 56.100 -0.106 0.000 0.614 333 R CB -2.304 27.932 30.300 -0.107 0.000 1.128 333 R HN 0.225 nan 8.270 nan 0.000 0.483 334 P HA -0.037 nan 4.420 nan 0.000 0.267 334 P C 0.169 177.450 177.300 -0.031 0.000 1.195 334 P CA 0.360 63.427 63.100 -0.056 0.000 0.773 334 P CB 0.577 32.249 31.700 -0.046 0.000 0.837 335 K N 2.935 123.329 120.400 -0.009 0.000 2.244 335 K HA 0.277 4.597 4.320 -0.000 0.000 0.260 335 K C -0.238 176.372 176.600 0.016 0.000 0.951 335 K CA -0.626 55.666 56.287 0.009 0.000 0.826 335 K CB 0.320 32.836 32.500 0.028 0.000 1.108 335 K HN 0.431 nan 8.250 nan 0.000 0.433 336 N N 3.027 121.735 118.700 0.014 0.000 2.671 336 N HA -0.156 4.584 4.740 -0.000 0.000 0.261 336 N C -1.809 173.709 175.510 0.014 0.000 1.053 336 N CA 0.955 54.015 53.050 0.016 0.000 0.732 336 N CB -0.343 38.158 38.487 0.023 0.000 0.887 336 N HN 0.562 nan 8.380 nan 0.000 0.546 337 K N 0.424 120.829 120.400 0.008 0.000 2.371 337 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 337 K C -0.560 176.045 176.600 0.008 0.000 0.934 337 K CA -0.830 55.462 56.287 0.008 0.000 0.798 337 K CB 2.254 34.756 32.500 0.003 0.000 1.204 337 K HN 0.024 nan 8.250 nan 0.000 0.427 338 V N 0.909 120.829 119.914 0.010 0.000 2.630 338 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 338 V C 0.495 176.599 176.094 0.017 0.000 1.046 338 V CA -0.499 61.807 62.300 0.011 0.000 0.934 338 V CB 1.846 33.673 31.823 0.008 0.000 1.003 338 V HN 0.969 nan 8.190 nan 0.000 0.451 339 G N 2.333 111.145 108.800 0.020 0.000 2.727 339 G HA2 0.739 4.699 3.960 -0.000 0.000 0.289 339 G HA3 0.739 4.699 3.960 -0.000 0.000 0.289 339 G C -2.157 172.770 174.900 0.046 0.000 1.418 339 G CA -0.589 44.532 45.100 0.035 0.000 0.818 339 G HN 0.689 nan 8.290 nan 0.000 0.486 340 L N -0.512 120.758 121.223 0.079 0.000 2.506 340 L HA 0.901 5.241 4.340 -0.000 0.000 0.257 340 L C -0.476 176.497 176.870 0.172 0.000 0.964 340 L CA -0.584 54.321 54.840 0.108 0.000 0.836 340 L CB 1.880 44.002 42.059 0.105 0.000 1.384 340 L HN 1.240 nan 8.230 nan 0.000 0.410 341 A N 2.952 125.866 122.820 0.156 0.000 2.356 341 A HA 0.969 5.289 4.320 -0.000 0.000 0.323 341 A C -1.240 176.499 177.584 0.259 0.000 1.119 341 A CA -0.269 51.839 52.037 0.119 0.000 0.790 341 A CB 0.975 19.987 19.000 0.020 0.000 1.273 341 A HN 1.100 nan 8.150 nan 0.000 0.452 342 F N -1.445 118.516 119.950 0.018 0.000 2.773 342 F HA 0.856 5.383 4.527 -0.000 0.000 0.314 342 F C -0.083 175.738 175.800 0.035 0.000 1.160 342 F CA -0.204 57.810 58.000 0.022 0.000 0.920 342 F CB 0.970 39.980 39.000 0.016 0.000 1.323 342 F HN 1.445 nan 8.300 nan 0.000 0.457 343 G N -0.156 108.788 108.800 0.240 0.000 2.313 343 G HA2 0.691 4.651 3.960 -0.000 0.000 0.296 343 G HA3 0.691 4.651 3.960 -0.000 0.000 0.296 343 G C -2.312 172.695 174.900 0.178 0.000 1.356 343 G CA -0.256 44.926 45.100 0.135 0.000 0.833 343 G HN 1.530 nan 8.290 nan 0.000 0.552 344 A N -1.012 121.893 122.820 0.141 0.000 2.344 344 A HA 1.110 5.430 4.320 -0.000 0.000 0.307 344 A C -0.837 176.816 177.584 0.115 0.000 1.151 344 A CA -0.334 51.769 52.037 0.110 0.000 0.842 344 A CB 1.557 20.605 19.000 0.080 0.000 1.350 344 A HN 2.311 nan 8.150 nan 0.000 0.459 345 Y N -4.141 116.059 120.300 -0.168 0.000 2.702 345 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 345 Y C 0.466 175.983 175.900 -0.638 0.000 1.203 345 Y CA -0.389 57.493 58.100 -0.363 0.000 1.072 345 Y CB 0.736 38.978 38.460 -0.363 0.000 1.327 345 Y HN 0.788 nan 8.280 nan 0.000 0.456 346 G N -0.461 107.789 108.800 -0.916 0.000 2.608 346 G HA2 0.221 4.181 3.960 -0.000 0.000 0.210 346 G HA3 0.221 4.181 3.960 -0.000 0.000 0.210 346 G C 0.176 174.741 174.900 -0.559 0.000 1.139 346 G CA 0.507 44.618 45.100 -1.648 0.000 0.812 346 G HN 0.986 nan 8.290 nan 0.000 0.529 347 W N -2.176 119.001 121.300 -0.205 0.000 5.056 347 W HA 0.417 5.077 4.660 -0.000 0.000 0.174 347 W C 2.009 178.594 176.519 0.111 0.000 2.712 347 W CA 0.572 57.917 57.345 0.001 0.000 2.038 347 W CB -0.185 29.269 29.460 -0.011 0.000 1.247 347 W HN -0.038 nan 8.180 nan 0.000 0.926 348 G N 0.709 109.535 108.800 0.043 0.000 2.417 348 G HA2 0.367 4.327 3.960 -0.000 0.000 0.212 348 G HA3 0.367 4.327 3.960 -0.000 0.000 0.212 348 G C 1.026 175.699 174.900 -0.380 0.000 1.187 348 G CA 1.744 46.792 45.100 -0.087 0.000 0.804 348 G HN 1.100 nan 8.290 nan 0.000 0.534 349 G N -1.464 107.063 108.800 -0.454 0.000 2.568 349 G HA2 0.386 4.346 3.960 -0.000 0.000 0.222 349 G HA3 0.386 4.346 3.960 -0.000 0.000 0.222 349 G C 0.813 175.531 174.900 -0.303 0.000 1.321 349 G CA 0.766 45.582 45.100 -0.473 0.000 0.893 349 G HN 1.915 nan 8.290 nan 0.000 0.569 350 G N -2.922 105.728 108.800 -0.250 0.000 2.273 350 G HA2 0.330 4.290 3.960 -0.000 0.000 0.162 350 G HA3 0.330 4.290 3.960 -0.000 0.000 0.162 350 G C 1.339 176.162 174.900 -0.129 0.000 1.006 350 G CA 1.279 46.279 45.100 -0.165 0.000 0.704 350 G HN 2.309 nan 8.290 nan 0.000 0.487 351 A N -0.042 122.699 122.820 -0.132 0.000 2.021 351 A HA 0.304 4.624 4.320 -0.000 0.000 0.216 351 A C 2.000 179.527 177.584 -0.094 0.000 1.163 351 A CA 2.213 54.188 52.037 -0.103 0.000 0.676 351 A CB -0.178 18.764 19.000 -0.096 0.000 0.818 351 A HN 0.482 nan 8.150 nan 0.000 0.453 352 Q N 0.981 120.723 119.800 -0.097 0.000 2.170 352 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 352 Q C 1.949 177.910 176.000 -0.065 0.000 0.976 352 Q CA 2.224 57.983 55.803 -0.074 0.000 0.858 352 Q CB -0.305 28.391 28.738 -0.070 0.000 0.907 352 Q HN 0.802 nan 8.270 nan 0.000 0.433 353 K N -0.678 119.678 120.400 -0.073 0.000 2.062 353 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 353 K C 1.917 178.486 176.600 -0.053 0.000 1.051 353 K CA 1.442 57.694 56.287 -0.059 0.000 0.941 353 K CB -0.396 32.068 32.500 -0.061 0.000 0.719 353 K HN 0.206 nan 8.250 nan 0.000 0.440 354 I N 1.838 122.372 120.570 -0.060 0.000 2.142 354 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 354 I C 2.540 178.624 176.117 -0.055 0.000 1.078 354 I CA 1.258 62.524 61.300 -0.056 0.000 1.343 354 I CB -0.448 37.517 38.000 -0.060 0.000 1.046 354 I HN 0.121 nan 8.210 nan 0.000 0.405 355 L N 0.417 121.601 121.223 -0.065 0.000 2.013 355 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 355 L C 2.504 179.345 176.870 -0.048 0.000 1.073 355 L CA 1.733 56.533 54.840 -0.067 0.000 0.753 355 L CB -0.652 41.353 42.059 -0.089 0.000 0.890 355 L HN 0.313 nan 8.230 nan 0.000 0.432 356 E N -0.358 119.818 120.200 -0.040 0.000 2.152 356 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 356 E C 2.031 178.616 176.600 -0.026 0.000 0.983 356 E CA 1.107 57.492 56.400 -0.026 0.000 0.818 356 E CB 0.094 29.782 29.700 -0.020 0.000 0.758 356 E HN 0.632 nan 8.360 nan 0.000 0.467 357 E N 1.084 121.265 120.200 -0.031 0.000 2.028 357 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 357 E C 2.081 178.663 176.600 -0.029 0.000 0.984 357 E CA 0.508 56.890 56.400 -0.029 0.000 0.800 357 E CB -0.157 29.524 29.700 -0.031 0.000 0.758 357 E HN 0.000 nan 8.360 nan 0.000 0.448 358 R N 0.657 121.136 120.500 -0.035 0.000 2.091 358 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 358 R C 2.597 178.877 176.300 -0.034 0.000 1.136 358 R CA 1.303 57.381 56.100 -0.037 0.000 0.959 358 R CB -0.698 29.576 30.300 -0.044 0.000 0.856 358 R HN 0.339 nan 8.270 nan 0.000 0.437 359 L N 0.800 122.005 121.223 -0.031 0.000 2.131 359 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 359 L C 2.415 179.274 176.870 -0.019 0.000 1.092 359 L CA 1.479 56.305 54.840 -0.024 0.000 0.759 359 L CB -0.230 41.819 42.059 -0.016 0.000 0.903 359 L HN 0.202 nan 8.230 nan 0.000 0.435 360 K N -0.439 119.950 120.400 -0.019 0.000 2.076 360 K HA -0.049 4.270 4.320 -0.000 0.000 0.204 360 K C 2.200 178.789 176.600 -0.018 0.000 1.051 360 K CA 1.047 57.325 56.287 -0.015 0.000 0.949 360 K CB -0.148 32.344 32.500 -0.014 0.000 0.726 360 K HN 0.233 nan 8.250 nan 0.000 0.443 361 A N 1.531 124.337 122.820 -0.023 0.000 1.978 361 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 361 A C 2.203 179.771 177.584 -0.028 0.000 1.170 361 A CA 1.837 53.859 52.037 -0.024 0.000 0.636 361 A CB -0.548 18.436 19.000 -0.027 0.000 0.810 361 A HN 0.329 nan 8.150 nan 0.000 0.448 362 A N -1.569 121.233 122.820 -0.031 0.000 2.235 362 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 362 A C 1.083 178.648 177.584 -0.031 0.000 1.172 362 A CA 1.028 53.043 52.037 -0.037 0.000 0.786 362 A CB -0.479 18.497 19.000 -0.040 0.000 0.804 362 A HN 0.528 nan 8.150 nan 0.000 0.479 363 K N -1.694 118.692 120.400 -0.022 0.000 3.339 363 K HA -0.141 4.179 4.320 -0.000 0.000 0.299 363 K C -0.617 175.976 176.600 -0.012 0.000 1.270 363 K CA 0.825 57.103 56.287 -0.016 0.000 0.875 363 K CB -1.843 30.647 32.500 -0.016 0.000 1.298 363 K HN 0.596 nan 8.250 nan 0.000 0.485 364 I N 1.639 122.202 120.570 -0.012 0.000 2.371 364 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 364 I C 0.914 177.030 176.117 -0.001 0.000 1.028 364 I CA -0.309 60.987 61.300 -0.006 0.000 1.345 364 I CB 1.052 39.050 38.000 -0.005 0.000 1.407 364 I HN 0.099 nan 8.210 nan 0.000 0.501 365 E N 7.673 127.874 120.200 0.002 0.000 2.070 365 E HA 0.188 4.538 4.350 -0.000 0.000 0.282 365 E C -0.641 175.963 176.600 0.007 0.000 1.104 365 E CA -0.590 55.812 56.400 0.003 0.000 0.876 365 E CB 0.590 30.293 29.700 0.004 0.000 1.055 365 E HN 0.502 nan 8.360 nan 0.000 0.401 366 L N 5.892 127.120 121.223 0.007 0.000 2.584 366 L HA -0.063 4.277 4.340 -0.000 0.000 0.272 366 L C 1.579 178.456 176.870 0.012 0.000 1.195 366 L CA -0.193 54.654 54.840 0.013 0.000 0.920 366 L CB 0.106 42.172 42.059 0.012 0.000 1.173 366 L HN 0.699 nan 8.230 nan 0.000 0.489 367 I N 3.636 124.214 120.570 0.014 0.000 3.334 367 I HA -0.014 4.156 4.170 -0.000 0.000 0.282 367 I C 0.882 177.005 176.117 0.008 0.000 1.313 367 I CA 0.696 62.001 61.300 0.009 0.000 1.396 367 I CB -0.154 37.849 38.000 0.005 0.000 1.054 367 I HN 0.693 nan 8.210 nan 0.000 0.495 368 A N -0.457 122.371 122.820 0.013 0.000 2.392 368 A HA 0.312 4.632 4.320 -0.000 0.000 0.289 368 A C 0.720 178.314 177.584 0.017 0.000 1.309 368 A CA -0.166 51.879 52.037 0.013 0.000 0.920 368 A CB -0.473 18.535 19.000 0.013 0.000 1.395 368 A HN 0.106 nan 8.150 nan 0.000 0.511 369 E N 1.424 121.631 120.200 0.012 0.000 2.336 369 E HA -0.199 4.151 4.350 -0.000 0.000 0.247 369 E C -1.774 174.833 176.600 0.012 0.000 0.953 369 E CA 2.751 59.156 56.400 0.009 0.000 0.997 369 E CB -0.881 28.820 29.700 0.003 0.000 0.972 369 E HN 0.525 nan 8.360 nan 0.000 0.542 370 P HA 0.157 nan 4.420 nan 0.000 0.263 370 P C -0.555 176.761 177.300 0.027 0.000 1.247 370 P CA 0.737 63.843 63.100 0.010 0.000 0.876 370 P CB 0.999 32.701 31.700 0.003 0.000 0.928 371 G N 5.274 114.099 108.800 0.042 0.000 2.651 371 G HA2 0.267 4.227 3.960 -0.000 0.000 0.260 371 G HA3 0.267 4.227 3.960 -0.000 0.000 0.260 371 G C -2.455 172.497 174.900 0.087 0.000 1.216 371 G CA -1.400 43.743 45.100 0.073 0.000 0.913 371 G HN 0.246 nan 8.290 nan 0.000 0.535 372 P HA 0.157 nan 4.420 nan 0.000 0.260 372 P C -0.296 177.094 177.300 0.149 0.000 1.185 372 P CA 0.650 63.810 63.100 0.101 0.000 0.763 372 P CB 0.700 32.437 31.700 0.062 0.000 0.776 373 T N 2.671 117.304 114.554 0.133 0.000 2.893 373 T HA 0.521 4.871 4.350 -0.000 0.000 0.293 373 T C -0.677 174.134 174.700 0.186 0.000 1.027 373 T CA -0.432 61.777 62.100 0.181 0.000 0.988 373 T CB 1.346 70.315 68.868 0.168 0.000 1.043 373 T HN -0.032 nan 8.240 nan 0.000 0.461 374 V N 2.461 122.482 119.914 0.179 0.000 2.876 374 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 374 V C -0.659 175.295 176.094 -0.234 0.000 1.085 374 V CA -0.808 61.519 62.300 0.044 0.000 0.945 374 V CB 2.213 34.066 31.823 0.051 0.000 1.017 374 V HN 0.842 nan 8.190 nan 0.000 0.428 375 Q N 2.877 122.447 119.800 -0.383 0.000 2.325 375 Q HA 0.321 4.661 4.340 -0.000 0.000 0.262 375 Q C -0.010 175.837 176.000 -0.256 0.000 0.968 375 Q CA -0.075 55.225 55.803 -0.838 0.000 0.877 375 Q CB 0.879 29.164 28.738 -0.755 0.000 1.253 375 Q HN 0.796 nan 8.270 nan 0.000 0.448 376 W N 1.551 122.694 121.300 -0.261 0.000 1.577 376 W HA -0.399 4.261 4.660 -0.000 0.000 0.285 376 W C -0.295 176.197 176.519 -0.044 0.000 1.832 376 W CA 0.605 57.894 57.345 -0.093 0.000 2.205 376 W CB -1.143 28.278 29.460 -0.064 0.000 0.979 376 W HN 0.471 nan 8.180 nan 0.000 0.446 377 V N 0.484 120.544 119.914 0.245 0.000 2.841 377 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 377 V C -2.189 173.957 176.094 0.087 0.000 1.090 377 V CA -1.599 60.783 62.300 0.137 0.000 0.930 377 V CB 1.809 33.691 31.823 0.099 0.000 1.014 377 V HN -0.249 nan 8.190 nan 0.000 0.425 378 P HA 0.348 nan 4.420 nan 0.000 0.271 378 P C -0.600 176.725 177.300 0.042 0.000 1.216 378 P CA -0.153 62.978 63.100 0.052 0.000 0.776 378 P CB 0.530 32.259 31.700 0.048 0.000 0.881 379 R N 1.091 121.613 120.500 0.036 0.000 2.691 379 R HA 0.441 4.781 4.340 -0.000 0.000 0.259 379 R C 1.847 178.160 176.300 0.021 0.000 1.048 379 R CA -0.640 55.477 56.100 0.028 0.000 1.086 379 R CB 0.233 30.550 30.300 0.029 0.000 1.166 379 R HN 0.503 nan 8.270 nan 0.000 0.526 380 G N 0.617 109.425 108.800 0.013 0.000 2.432 380 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 380 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 380 G C 0.943 175.846 174.900 0.006 0.000 1.135 380 G CA 0.529 45.632 45.100 0.005 0.000 0.767 380 G HN 0.513 nan 8.290 nan 0.000 0.550 381 E N 1.512 121.719 120.200 0.011 0.000 2.023 381 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 381 E C 2.175 178.787 176.600 0.020 0.000 1.003 381 E CA 1.290 57.698 56.400 0.014 0.000 0.809 381 E CB -0.467 29.244 29.700 0.018 0.000 0.755 381 E HN 0.366 nan 8.360 nan 0.000 0.449 382 D N 1.200 121.615 120.400 0.026 0.000 2.103 382 D HA -0.168 4.472 4.640 -0.000 0.000 0.190 382 D C 2.308 178.624 176.300 0.025 0.000 0.997 382 D CA 0.876 54.894 54.000 0.030 0.000 0.833 382 D CB -0.518 40.303 40.800 0.036 0.000 0.961 382 D HN 0.142 nan 8.370 nan 0.000 0.447 383 L N 0.405 121.642 121.223 0.024 0.000 2.079 383 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 383 L C 2.620 179.514 176.870 0.040 0.000 1.081 383 L CA 1.085 55.940 54.840 0.026 0.000 0.752 383 L CB -0.475 41.600 42.059 0.027 0.000 0.896 383 L HN 0.058 nan 8.230 nan 0.000 0.433 384 Q N 0.608 120.424 119.800 0.027 0.000 2.124 384 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 384 Q C 2.163 178.205 176.000 0.070 0.000 0.977 384 Q CA 1.619 57.440 55.803 0.030 0.000 0.850 384 Q CB -0.155 28.582 28.738 -0.003 0.000 0.901 384 Q HN 0.242 nan 8.270 nan 0.000 0.429 385 R N -1.038 119.489 120.500 0.045 0.000 2.082 385 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 385 R C 2.386 178.707 176.300 0.035 0.000 1.136 385 R CA 1.969 58.093 56.100 0.039 0.000 0.935 385 R CB -0.753 29.564 30.300 0.028 0.000 0.842 385 R HN 0.426 nan 8.270 nan 0.000 0.430 386 C N -0.432 118.875 119.300 0.012 0.000 2.376 386 C HA -0.203 4.257 4.460 -0.000 0.000 0.275 386 C C 2.440 177.417 174.990 -0.022 0.000 1.200 386 C CA 1.051 60.043 59.018 -0.042 0.000 1.756 386 C CB -1.243 26.445 27.740 -0.088 0.000 2.050 386 C HN 0.602 nan 8.230 nan 0.000 0.460 387 Y N 1.798 122.050 120.300 -0.080 0.000 2.102 387 Y HA -0.285 4.265 4.550 -0.000 0.000 0.280 387 Y C 2.446 178.309 175.900 -0.061 0.000 1.178 387 Y CA 2.300 60.356 58.100 -0.074 0.000 1.146 387 Y CB -0.496 37.932 38.460 -0.053 0.000 0.968 387 Y HN 0.445 nan 8.280 nan 0.000 0.504 388 E N 0.070 120.373 120.200 0.172 0.000 2.085 388 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 388 E C 2.237 178.810 176.600 -0.045 0.000 0.994 388 E CA 1.536 57.985 56.400 0.081 0.000 0.801 388 E CB -0.325 29.433 29.700 0.097 0.000 0.743 388 E HN 0.526 nan 8.360 nan 0.000 0.453 389 L N 0.037 121.229 121.223 -0.052 0.000 2.083 389 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 389 L C 2.492 179.292 176.870 -0.116 0.000 1.083 389 L CA 1.164 55.962 54.840 -0.070 0.000 0.752 389 L CB -0.427 41.596 42.059 -0.060 0.000 0.899 389 L HN 0.239 nan 8.230 nan 0.000 0.433 390 G N -0.887 107.804 108.800 -0.183 0.000 2.448 390 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 390 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 390 G C 1.675 176.434 174.900 -0.235 0.000 1.135 390 G CA 0.265 45.237 45.100 -0.214 0.000 0.784 390 G HN 0.151 nan 8.290 nan 0.000 0.543 391 R N 0.742 121.068 120.500 -0.290 0.000 2.066 391 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 391 R C 2.397 178.623 176.300 -0.125 0.000 1.131 391 R CA 1.715 57.663 56.100 -0.253 0.000 0.955 391 R CB -0.403 29.756 30.300 -0.234 0.000 0.851 391 R HN 0.357 nan 8.270 nan 0.000 0.432 392 K N 0.015 120.361 120.400 -0.090 0.000 2.001 392 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 392 K C 2.009 178.579 176.600 -0.050 0.000 1.048 392 K CA 1.711 57.967 56.287 -0.051 0.000 0.932 392 K CB -0.186 32.294 32.500 -0.034 0.000 0.715 392 K HN 0.158 nan 8.250 nan 0.000 0.437 393 I N 1.268 121.803 120.570 -0.059 0.000 2.118 393 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 393 I C 2.555 178.644 176.117 -0.047 0.000 1.070 393 I CA 1.398 62.671 61.300 -0.046 0.000 1.327 393 I CB -0.567 37.403 38.000 -0.049 0.000 1.034 393 I HN 0.300 nan 8.210 nan 0.000 0.405 394 A N 0.815 123.594 122.820 -0.069 0.000 1.948 394 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 394 A C 2.523 180.081 177.584 -0.044 0.000 1.177 394 A CA 2.221 54.220 52.037 -0.063 0.000 0.636 394 A CB -0.874 18.071 19.000 -0.092 0.000 0.815 394 A HN 0.498 nan 8.150 nan 0.000 0.449 395 A N -0.765 122.029 122.820 -0.043 0.000 1.933 395 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 395 A C 2.249 179.822 177.584 -0.019 0.000 1.175 395 A CA 1.678 53.699 52.037 -0.028 0.000 0.628 395 A CB -0.433 18.552 19.000 -0.025 0.000 0.814 395 A HN 0.565 nan 8.150 nan 0.000 0.444 396 R N -0.352 120.137 120.500 -0.019 0.000 2.090 396 R HA 0.082 4.422 4.340 -0.000 0.000 0.228 396 R C 1.444 177.739 176.300 -0.008 0.000 1.110 396 R CA 1.155 57.249 56.100 -0.011 0.000 0.973 396 R CB -0.273 30.022 30.300 -0.009 0.000 0.869 396 R HN 0.521 nan 8.270 nan 0.000 0.440 397 I N 1.566 122.130 120.570 -0.011 0.000 3.334 397 I HA -0.103 4.067 4.170 -0.000 0.000 0.282 397 I C 1.926 178.039 176.117 -0.006 0.000 1.313 397 I CA 0.320 61.616 61.300 -0.006 0.000 1.396 397 I CB -0.538 37.457 38.000 -0.009 0.000 1.054 397 I HN 0.282 nan 8.210 nan 0.000 0.495 398 A N 1.375 124.190 122.820 -0.009 0.000 2.557 398 A HA -0.427 3.893 4.320 -0.000 0.000 0.260 398 A C 1.025 178.606 177.584 -0.004 0.000 2.292 398 A CA 2.397 54.429 52.037 -0.008 0.000 1.035 398 A CB -1.014 17.984 19.000 -0.005 0.000 0.477 398 A HN 0.647 nan 8.150 nan 0.000 0.426 399 D N 0.000 120.400 120.400 -0.001 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.001 54.000 0.002 0.000 0.868 399 D CB 0.000 40.802 40.800 0.003 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683