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 1esp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTGTNKVGTG KGVLGDTKSL NTTLSGSSYY LQDNTRGATI FTYDAKNRST DATA SEQUENCE LPGTLWADAD NVFNAAYDAA AVDAHYYAGK TYDYYKATFN RNSINDAGAP DATA SEQUENCE LKSTVHYGSN YNNAFWNGSQ MVYGDGDGVT FTSLSGGIDV IGHSLTHAVT DATA SEQUENCE ENSSNLIYQN ESGALNEAIS DIFGTLVEFY DNRNPDWEIG EDIYTPGKAG DATA SEQUENCE DALRSMSDPT KYGDPDHYSK RYTGSSDNGG VHTNSGIINK QAYLLANGGT DATA SEQUENCE HYGVTVTGIG KDKLGAIYYR ANTQYFTQST TFSQARAGAV QAAADLYGAN DATA SEQUENCE SAEVAAVKQS FSAVGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 1 V CB 0.000 31.567 31.823 -0.427 0.000 1.184 2 T N 2.239 116.771 114.554 -0.037 0.000 2.840 2 T HA 0.863 5.215 4.350 0.003 0.000 0.287 2 T C 0.139 174.844 174.700 0.010 0.000 0.991 2 T CA 0.239 62.340 62.100 0.002 0.000 0.964 2 T CB 1.528 70.399 68.868 0.006 0.000 0.954 2 T HN 1.380 nan 8.240 nan 0.000 0.438 3 G N 1.766 110.583 108.800 0.028 0.000 2.529 3 G HA2 0.611 4.573 3.960 0.003 0.000 0.238 3 G HA3 0.611 4.573 3.960 0.003 0.000 0.238 3 G C -0.812 174.115 174.900 0.045 0.000 1.207 3 G CA -0.477 44.645 45.100 0.038 0.000 0.928 3 G HN 0.799 nan 8.290 nan 0.000 0.495 4 T N -0.846 113.741 114.554 0.055 0.000 2.867 4 T HA 0.539 4.891 4.350 0.003 0.000 0.282 4 T C -0.025 174.730 174.700 0.091 0.000 1.000 4 T CA -0.592 61.545 62.100 0.062 0.000 1.042 4 T CB 1.291 70.193 68.868 0.058 0.000 0.973 4 T HN 0.489 nan 8.240 nan 0.000 0.465 5 N N 2.353 121.099 118.700 0.077 0.000 2.492 5 N HA 0.254 4.995 4.740 0.003 0.000 0.260 5 N C -0.198 175.380 175.510 0.114 0.000 1.215 5 N CA -0.369 52.733 53.050 0.086 0.000 0.923 5 N CB 0.491 39.009 38.487 0.053 0.000 1.092 5 N HN 0.411 nan 8.380 nan 0.000 0.448 6 K N 0.966 121.450 120.400 0.140 0.000 2.509 6 K HA 0.477 4.799 4.320 0.003 0.000 0.266 6 K C -1.372 175.289 176.600 0.102 0.000 0.987 6 K CA -0.700 55.677 56.287 0.149 0.000 0.868 6 K CB 2.315 34.976 32.500 0.269 0.000 1.421 6 K HN 0.145 nan 8.250 nan 0.000 0.444 7 V N 1.360 121.313 119.914 0.064 0.000 2.357 7 V HA 0.420 4.541 4.120 0.003 0.000 0.281 7 V C 0.499 176.606 176.094 0.022 0.000 1.015 7 V CA -0.816 61.511 62.300 0.046 0.000 0.827 7 V CB 1.224 33.069 31.823 0.037 0.000 1.018 7 V HN 0.877 nan 8.190 nan 0.000 0.432 8 G N 2.371 111.194 108.800 0.038 0.000 2.537 8 G HA2 0.629 4.590 3.960 0.003 0.000 0.297 8 G HA3 0.629 4.590 3.960 0.003 0.000 0.297 8 G C -0.461 174.477 174.900 0.063 0.000 1.310 8 G CA -0.362 44.767 45.100 0.048 0.000 1.027 8 G HN 0.573 nan 8.290 nan 0.000 0.505 9 T N -1.935 112.678 114.554 0.099 0.000 2.909 9 T HA 0.710 5.062 4.350 0.003 0.000 0.299 9 T C -0.129 174.650 174.700 0.132 0.000 1.073 9 T CA 0.296 62.434 62.100 0.063 0.000 0.999 9 T CB 1.486 70.365 68.868 0.018 0.000 1.098 9 T HN 1.328 nan 8.240 nan 0.000 0.477 10 G N 2.184 111.013 108.800 0.047 0.000 2.649 10 G HA2 0.610 4.572 3.960 0.003 0.000 0.290 10 G HA3 0.610 4.572 3.960 0.003 0.000 0.290 10 G C -1.962 172.914 174.900 -0.039 0.000 1.426 10 G CA -0.819 44.317 45.100 0.060 0.000 0.794 10 G HN 0.706 nan 8.290 nan 0.000 0.483 11 K N 0.308 120.689 120.400 -0.031 0.000 2.307 11 K HA 0.555 4.877 4.320 0.003 0.000 0.263 11 K C 0.574 177.114 176.600 -0.100 0.000 0.973 11 K CA -0.579 55.669 56.287 -0.066 0.000 0.846 11 K CB 2.221 34.705 32.500 -0.027 0.000 1.100 11 K HN 0.650 nan 8.250 nan 0.000 0.438 12 G N 0.703 109.412 108.800 -0.152 0.000 2.611 12 G HA2 0.048 4.010 3.960 0.003 0.000 0.273 12 G HA3 0.048 4.010 3.960 0.003 0.000 0.273 12 G C 1.168 176.009 174.900 -0.099 0.000 1.305 12 G CA -0.660 44.336 45.100 -0.173 0.000 1.010 12 G HN 0.344 nan 8.290 nan 0.000 0.509 13 V N -0.261 119.598 119.914 -0.090 0.000 2.380 13 V HA -0.140 3.981 4.120 0.003 0.000 0.251 13 V C 2.372 178.456 176.094 -0.017 0.000 1.063 13 V CA 1.216 63.491 62.300 -0.042 0.000 1.055 13 V CB -0.462 31.342 31.823 -0.031 0.000 0.657 13 V HN 0.341 nan 8.190 nan 0.000 0.455 14 L N 0.590 121.802 121.223 -0.018 0.000 2.653 14 L HA 0.386 4.727 4.340 0.003 0.000 0.232 14 L C 1.687 178.544 176.870 -0.021 0.000 1.169 14 L CA 1.092 55.927 54.840 -0.009 0.000 0.951 14 L CB -0.659 41.401 42.059 0.002 0.000 1.181 14 L HN 0.449 nan 8.230 nan 0.000 0.460 15 G N -0.458 108.325 108.800 -0.029 0.000 2.168 15 G HA2 -0.286 3.675 3.960 0.003 0.000 0.257 15 G HA3 -0.286 3.675 3.960 0.003 0.000 0.257 15 G C 0.101 174.975 174.900 -0.042 0.000 0.997 15 G CA 0.529 45.612 45.100 -0.028 0.000 0.708 15 G HN 0.529 nan 8.290 nan 0.000 0.520 16 D N 0.289 120.650 120.400 -0.065 0.000 2.193 16 D HA 0.488 5.130 4.640 0.003 0.000 0.249 16 D C 0.126 176.358 176.300 -0.114 0.000 1.034 16 D CA -0.277 53.674 54.000 -0.082 0.000 0.902 16 D CB 1.096 41.843 40.800 -0.088 0.000 1.182 16 D HN 0.003 nan 8.370 nan 0.000 0.436 17 T N 1.961 116.454 114.554 -0.101 0.000 2.851 17 T HA 0.292 4.643 4.350 0.003 0.000 0.298 17 T C 0.229 174.829 174.700 -0.167 0.000 0.977 17 T CA -0.326 61.710 62.100 -0.107 0.000 1.126 17 T CB 0.786 69.615 68.868 -0.066 0.000 0.916 17 T HN 0.239 nan 8.240 nan 0.000 0.529 18 K N 1.512 121.792 120.400 -0.199 0.000 2.443 18 K HA 0.550 4.872 4.320 0.003 0.000 0.251 18 K C -0.697 175.829 176.600 -0.124 0.000 0.972 18 K CA -0.833 55.282 56.287 -0.286 0.000 0.833 18 K CB 2.132 34.291 32.500 -0.567 0.000 1.317 18 K HN 0.390 nan 8.250 nan 0.000 0.441 19 S N 1.886 117.569 115.700 -0.027 0.000 2.457 19 S HA 0.424 4.896 4.470 0.003 0.000 0.289 19 S C -0.456 174.201 174.600 0.095 0.000 1.163 19 S CA -0.720 57.505 58.200 0.043 0.000 1.078 19 S CB 0.271 63.510 63.200 0.065 0.000 0.987 19 S HN 0.297 nan 8.310 nan 0.000 0.482 20 L N 3.472 124.721 121.223 0.044 0.000 2.334 20 L HA 0.489 4.831 4.340 0.003 0.000 0.276 20 L C -0.176 176.734 176.870 0.066 0.000 1.014 20 L CA -0.802 54.068 54.840 0.048 0.000 0.815 20 L CB 1.308 43.300 42.059 -0.112 0.000 1.268 20 L HN 0.538 nan 8.230 nan 0.000 0.428 21 N N 0.898 119.665 118.700 0.111 0.000 2.439 21 N HA 0.413 5.154 4.740 0.003 0.000 0.249 21 N C -0.549 175.060 175.510 0.166 0.000 1.003 21 N CA -0.357 52.757 53.050 0.106 0.000 0.942 21 N CB 1.326 39.842 38.487 0.048 0.000 1.115 21 N HN 0.652 nan 8.380 nan 0.000 0.505 22 T N -1.277 113.357 114.554 0.133 0.000 2.883 22 T HA 0.593 4.945 4.350 0.003 0.000 0.284 22 T C -0.226 174.598 174.700 0.207 0.000 1.041 22 T CA -0.750 61.450 62.100 0.166 0.000 1.007 22 T CB 1.654 70.668 68.868 0.242 0.000 1.220 22 T HN 0.124 nan 8.240 nan 0.000 0.552 23 T N 1.677 116.389 114.554 0.264 0.000 2.861 23 T HA 0.573 4.925 4.350 0.003 0.000 0.287 23 T C -1.212 173.663 174.700 0.292 0.000 1.003 23 T CA -0.628 61.615 62.100 0.238 0.000 0.977 23 T CB 1.356 70.334 68.868 0.184 0.000 0.996 23 T HN 0.659 nan 8.240 nan 0.000 0.448 24 L N 3.053 124.381 121.223 0.174 0.000 2.265 24 L HA 0.722 5.063 4.340 0.003 0.000 0.289 24 L C -0.687 176.194 176.870 0.019 0.000 1.033 24 L CA 0.150 54.974 54.840 -0.026 0.000 0.814 24 L CB 0.878 42.868 42.059 -0.116 0.000 1.203 24 L HN 0.586 nan 8.230 nan 0.000 0.423 25 S N 3.718 119.461 115.700 0.071 0.000 2.672 25 S HA 0.799 5.270 4.470 0.003 0.000 0.291 25 S C 0.281 174.925 174.600 0.073 0.000 1.145 25 S CA -0.125 58.138 58.200 0.106 0.000 1.013 25 S CB 1.350 64.649 63.200 0.165 0.000 1.017 25 S HN 1.325 nan 8.310 nan 0.000 0.487 26 G N 3.087 111.892 108.800 0.008 0.000 2.536 26 G HA2 -0.290 3.672 3.960 0.003 0.000 0.280 26 G HA3 -0.290 3.672 3.960 0.003 0.000 0.280 26 G C 0.481 175.335 174.900 -0.077 0.000 1.152 26 G CA 0.320 45.413 45.100 -0.011 0.000 0.970 26 G HN 1.507 nan 8.290 nan 0.000 0.549 27 S N -0.346 115.304 115.700 -0.083 0.000 2.588 27 S HA 0.693 5.165 4.470 0.003 0.000 0.245 27 S C 0.174 174.661 174.600 -0.189 0.000 1.021 27 S CA 0.811 58.935 58.200 -0.127 0.000 1.006 27 S CB 0.686 63.846 63.200 -0.066 0.000 0.830 27 S HN 1.128 nan 8.310 nan 0.000 0.468 28 S N 0.623 116.167 115.700 -0.260 0.000 2.570 28 S HA 0.673 5.145 4.470 0.003 0.000 0.286 28 S C -1.561 172.747 174.600 -0.487 0.000 1.099 28 S CA -0.649 57.342 58.200 -0.349 0.000 0.913 28 S CB 0.955 63.907 63.200 -0.413 0.000 1.085 28 S HN 0.414 nan 8.310 nan 0.000 0.480 29 Y N 0.910 121.063 120.300 -0.246 0.000 2.335 29 Y HA 0.551 5.103 4.550 0.002 0.000 0.338 29 Y C -0.717 175.105 175.900 -0.129 0.000 0.977 29 Y CA -0.655 57.409 58.100 -0.060 0.000 1.114 29 Y CB 0.893 39.384 38.460 0.053 0.000 1.182 29 Y HN 0.566 nan 8.280 nan 0.000 0.463 30 Y N 2.030 122.500 120.300 0.282 0.000 2.446 30 Y HA 0.402 4.954 4.550 0.003 0.000 0.338 30 Y C 0.011 175.991 175.900 0.133 0.000 1.055 30 Y CA -1.241 56.995 58.100 0.227 0.000 1.101 30 Y CB 1.183 39.728 38.460 0.141 0.000 1.221 30 Y HN 0.436 nan 8.280 nan 0.000 0.460 31 L N 3.316 124.648 121.223 0.182 0.000 2.376 31 L HA 0.144 4.485 4.340 0.003 0.000 0.250 31 L C -0.253 176.500 176.870 -0.195 0.000 1.335 31 L CA 0.411 55.060 54.840 -0.318 0.000 1.214 31 L CB -0.462 41.273 42.059 -0.539 0.000 1.395 31 L HN 0.579 nan 8.230 nan 0.000 0.424 32 Q N 1.502 121.297 119.800 -0.008 0.000 2.292 32 Q HA 0.208 4.550 4.340 0.003 0.000 0.270 32 Q C -1.365 174.659 176.000 0.039 0.000 1.024 32 Q CA -0.698 55.113 55.803 0.013 0.000 0.768 32 Q CB 2.450 31.216 28.738 0.048 0.000 1.250 32 Q HN 0.232 nan 8.270 nan 0.000 0.447 33 D N 2.762 123.150 120.400 -0.020 0.000 2.280 33 D HA 0.231 4.873 4.640 0.003 0.000 0.236 33 D C -0.341 175.858 176.300 -0.168 0.000 1.082 33 D CA -0.134 53.826 54.000 -0.068 0.000 0.834 33 D CB 1.020 41.711 40.800 -0.181 0.000 1.100 33 D HN 0.614 nan 8.370 nan 0.000 0.486 34 N N 1.637 120.277 118.700 -0.101 0.000 2.177 34 N HA -0.036 4.705 4.740 0.003 0.000 0.218 34 N C 1.231 176.691 175.510 -0.083 0.000 1.182 34 N CA 0.132 53.122 53.050 -0.099 0.000 0.882 34 N CB 0.959 39.418 38.487 -0.046 0.000 1.052 34 N HN 0.457 nan 8.380 nan 0.000 0.519 35 T N -2.057 112.444 114.554 -0.088 0.000 3.088 35 T HA 0.208 4.560 4.350 0.003 0.000 0.259 35 T C 1.009 175.656 174.700 -0.088 0.000 1.122 35 T CA 0.306 62.366 62.100 -0.068 0.000 1.095 35 T CB 0.591 69.429 68.868 -0.049 0.000 0.930 35 T HN 0.021 nan 8.240 nan 0.000 0.508 36 R N -0.512 119.889 120.500 -0.166 0.000 2.875 36 R HA 0.641 4.982 4.340 0.003 0.000 0.251 36 R C 1.773 177.944 176.300 -0.215 0.000 1.123 36 R CA -0.525 55.444 56.100 -0.218 0.000 1.064 36 R CB 0.540 30.563 30.300 -0.462 0.000 1.205 36 R HN 0.090 nan 8.270 nan 0.000 0.503 37 G N -0.049 108.675 108.800 -0.126 0.000 2.498 37 G HA2 -0.024 3.938 3.960 0.003 0.000 0.219 37 G HA3 -0.024 3.938 3.960 0.003 0.000 0.219 37 G C 0.099 174.961 174.900 -0.064 0.000 1.119 37 G CA 0.815 45.924 45.100 0.015 0.000 0.766 37 G HN 0.560 nan 8.290 nan 0.000 0.552 38 A N -0.453 122.163 122.820 -0.341 0.000 2.374 38 A HA 0.670 4.992 4.320 0.003 0.000 0.305 38 A C -0.108 177.289 177.584 -0.313 0.000 1.053 38 A CA -0.447 51.456 52.037 -0.224 0.000 0.726 38 A CB 1.195 20.131 19.000 -0.107 0.000 1.229 38 A HN 0.025 nan 8.150 nan 0.000 0.431 39 T N 2.404 116.834 114.554 -0.207 0.000 2.901 39 T HA 0.423 4.775 4.350 0.003 0.000 0.301 39 T C 0.038 174.485 174.700 -0.422 0.000 1.012 39 T CA 0.610 62.488 62.100 -0.370 0.000 1.135 39 T CB 0.026 68.622 68.868 -0.454 0.000 0.936 39 T HN 0.396 nan 8.240 nan 0.000 0.539 40 I N 3.645 123.930 120.570 -0.475 0.000 2.355 40 I HA 0.388 4.559 4.170 0.003 0.000 0.288 40 I C -0.781 175.187 176.117 -0.248 0.000 0.999 40 I CA -0.609 60.532 61.300 -0.265 0.000 1.163 40 I CB 0.705 38.553 38.000 -0.255 0.000 1.316 40 I HN 0.486 nan 8.210 nan 0.000 0.454 41 F N 3.424 123.462 119.950 0.147 0.000 2.458 41 F HA 0.587 5.115 4.527 0.002 0.000 0.330 41 F C 0.431 176.293 175.800 0.104 0.000 1.082 41 F CA -0.589 57.455 58.000 0.074 0.000 0.995 41 F CB 2.062 41.106 39.000 0.073 0.000 1.170 41 F HN 0.199 nan 8.300 nan 0.000 0.478 42 T N 2.029 116.653 114.554 0.118 0.000 2.879 42 T HA 0.511 4.862 4.350 0.003 0.000 0.290 42 T C -1.314 173.417 174.700 0.052 0.000 0.993 42 T CA -0.684 61.509 62.100 0.154 0.000 0.975 42 T CB 0.658 69.567 68.868 0.069 0.000 0.981 42 T HN 0.250 nan 8.240 nan 0.000 0.439 43 Y N 0.905 121.397 120.300 0.319 0.000 2.602 43 Y HA 0.649 5.201 4.550 0.002 0.000 0.330 43 Y C 0.156 176.331 175.900 0.458 0.000 1.114 43 Y CA -1.277 57.034 58.100 0.350 0.000 1.182 43 Y CB 1.138 39.727 38.460 0.214 0.000 1.305 43 Y HN 0.473 nan 8.280 nan 0.000 0.502 44 D N -0.128 120.625 120.400 0.588 0.000 2.408 44 D HA 0.504 5.146 4.640 0.003 0.000 0.243 44 D C -0.246 176.271 176.300 0.361 0.000 1.075 44 D CA -0.472 53.840 54.000 0.520 0.000 0.832 44 D CB 1.764 42.705 40.800 0.235 0.000 1.162 44 D HN 0.630 nan 8.370 nan 0.000 0.515 45 A N 3.722 126.765 122.820 0.372 0.000 2.275 45 A HA 0.136 4.458 4.320 0.003 0.000 0.212 45 A C 0.848 178.576 177.584 0.239 0.000 1.201 45 A CA -0.067 52.142 52.037 0.287 0.000 0.843 45 A CB -0.424 18.779 19.000 0.339 0.000 0.873 45 A HN 0.728 nan 8.150 nan 0.000 0.492 46 K N -0.405 120.156 120.400 0.268 0.000 3.012 46 K HA -0.258 4.064 4.320 0.003 0.000 0.259 46 K C -0.145 176.553 176.600 0.163 0.000 0.989 46 K CA 0.704 57.111 56.287 0.199 0.000 0.728 46 K CB -2.132 30.421 32.500 0.088 0.000 1.260 46 K HN 0.736 nan 8.250 nan 0.000 0.480 47 N N -0.705 118.124 118.700 0.216 0.000 2.735 47 N HA -0.224 4.518 4.740 0.003 0.000 0.248 47 N C -0.748 174.789 175.510 0.046 0.000 1.083 47 N CA 1.395 54.531 53.050 0.143 0.000 0.703 47 N CB -0.386 38.184 38.487 0.139 0.000 1.005 47 N HN 0.401 nan 8.380 nan 0.000 0.550 48 R N -0.754 119.772 120.500 0.043 0.000 2.854 48 R HA 0.490 4.832 4.340 0.003 0.000 0.271 48 R C -0.273 175.990 176.300 -0.062 0.000 0.996 48 R CA -0.815 55.279 56.100 -0.011 0.000 0.961 48 R CB 1.300 31.618 30.300 0.030 0.000 1.182 48 R HN -0.040 nan 8.270 nan 0.000 0.479 49 S N 1.364 116.996 115.700 -0.113 0.000 3.697 49 S HA 0.064 4.535 4.470 0.003 0.000 0.207 49 S C -0.102 174.596 174.600 0.163 0.000 1.459 49 S CA -0.251 57.883 58.200 -0.109 0.000 1.122 49 S CB -0.431 62.666 63.200 -0.170 0.000 1.311 49 S HN 0.598 nan 8.310 nan 0.000 0.487 50 T N -0.462 114.231 114.554 0.231 0.000 2.916 50 T HA 0.810 5.161 4.350 0.003 0.000 0.292 50 T C -0.638 174.137 174.700 0.125 0.000 1.055 50 T CA -0.913 61.273 62.100 0.145 0.000 1.009 50 T CB 1.341 70.255 68.868 0.077 0.000 1.118 50 T HN 0.150 nan 8.240 nan 0.000 0.497 51 L N 1.908 123.133 121.223 0.003 0.000 2.434 51 L HA 0.503 4.845 4.340 0.003 0.000 0.260 51 L C -1.481 175.302 176.870 -0.145 0.000 0.983 51 L CA -1.954 52.823 54.840 -0.104 0.000 0.820 51 L CB 2.805 44.752 42.059 -0.187 0.000 1.361 51 L HN 0.610 nan 8.230 nan 0.000 0.410 52 P HA 0.211 nan 4.420 nan 0.000 0.245 52 P C 0.477 177.666 177.300 -0.185 0.000 1.203 52 P CA 0.568 63.455 63.100 -0.356 0.000 0.792 52 P CB 1.160 32.393 31.700 -0.779 0.000 0.997 53 G N -0.090 108.669 108.800 -0.069 0.000 2.526 53 G HA2 -0.117 3.845 3.960 0.003 0.000 0.250 53 G HA3 -0.117 3.845 3.960 0.003 0.000 0.250 53 G C -0.819 174.214 174.900 0.223 0.000 1.289 53 G CA -0.494 44.672 45.100 0.110 0.000 0.947 53 G HN 0.202 nan 8.290 nan 0.000 0.517 54 T N 0.876 115.597 114.554 0.278 0.000 2.845 54 T HA 0.509 4.861 4.350 0.003 0.000 0.288 54 T C 0.457 175.386 174.700 0.382 0.000 0.980 54 T CA -0.275 61.997 62.100 0.286 0.000 1.071 54 T CB 1.631 70.582 68.868 0.138 0.000 0.941 54 T HN 1.011 nan 8.240 nan 0.000 0.487 55 L N 4.305 125.716 121.223 0.314 0.000 2.534 55 L HA 0.114 4.456 4.340 0.003 0.000 0.271 55 L C 0.104 177.118 176.870 0.241 0.000 1.178 55 L CA -0.445 54.417 54.840 0.036 0.000 0.907 55 L CB -0.130 41.916 42.059 -0.022 0.000 1.164 55 L HN 0.661 nan 8.230 nan 0.000 0.482 56 W N 6.796 128.140 121.300 0.073 0.000 2.443 56 W HA 0.292 4.953 4.660 0.003 0.000 0.335 56 W C -0.362 176.258 176.519 0.167 0.000 1.382 56 W CA 0.100 57.530 57.345 0.143 0.000 1.305 56 W CB 0.349 29.869 29.460 0.100 0.000 1.283 56 W HN 0.737 nan 8.180 nan 0.000 0.567 57 A N 5.151 128.007 122.820 0.060 0.000 2.355 57 A HA 0.502 4.824 4.320 0.003 0.000 0.317 57 A C -1.444 176.115 177.584 -0.041 0.000 1.094 57 A CA -0.572 51.386 52.037 -0.131 0.000 0.764 57 A CB 1.780 20.608 19.000 -0.286 0.000 1.230 57 A HN 0.581 nan 8.150 nan 0.000 0.448 58 D N 0.411 120.799 120.400 -0.020 0.000 2.601 58 D HA 0.665 5.306 4.640 0.003 0.000 0.230 58 D C 0.727 176.996 176.300 -0.052 0.000 1.106 58 D CA 0.242 54.207 54.000 -0.059 0.000 0.873 58 D CB 2.086 42.706 40.800 -0.300 0.000 1.515 58 D HN 0.477 nan 8.370 nan 0.000 0.468 59 A N 1.547 124.325 122.820 -0.070 0.000 1.887 59 A HA 0.024 4.345 4.320 0.003 0.000 0.212 59 A C 1.176 178.817 177.584 0.096 0.000 1.198 59 A CA 1.319 53.353 52.037 -0.005 0.000 0.628 59 A CB -0.191 18.785 19.000 -0.041 0.000 0.847 59 A HN 0.685 nan 8.150 nan 0.000 0.449 60 D N -2.378 117.998 120.400 -0.039 0.000 2.395 60 D HA 0.042 4.684 4.640 0.003 0.000 0.213 60 D C 0.413 176.510 176.300 -0.339 0.000 1.110 60 D CA 0.151 54.104 54.000 -0.078 0.000 0.835 60 D CB -0.942 39.803 40.800 -0.092 0.000 0.965 60 D HN 0.494 nan 8.370 nan 0.000 0.505 61 N N -0.720 117.663 118.700 -0.529 0.000 2.782 61 N HA -0.164 4.577 4.740 0.003 0.000 0.251 61 N C -1.216 174.052 175.510 -0.404 0.000 1.101 61 N CA 0.248 52.887 53.050 -0.685 0.000 0.764 61 N CB -0.574 37.171 38.487 -1.237 0.000 1.122 61 N HN 0.060 nan 8.380 nan 0.000 0.561 62 V N 2.177 121.800 119.914 -0.485 0.000 2.349 62 V HA 0.381 4.503 4.120 0.003 0.000 0.284 62 V C -0.422 175.482 176.094 -0.317 0.000 1.014 62 V CA -0.417 61.746 62.300 -0.230 0.000 0.826 62 V CB 0.821 32.559 31.823 -0.142 0.000 1.009 62 V HN 0.127 nan 8.190 nan 0.000 0.431 63 F N 3.413 123.344 119.950 -0.031 0.000 2.441 63 F HA 0.419 4.947 4.527 0.003 0.000 0.337 63 F C 1.167 176.963 175.800 -0.008 0.000 1.182 63 F CA -0.451 57.549 58.000 0.000 0.000 1.279 63 F CB -0.299 38.666 39.000 -0.059 0.000 1.614 63 F HN 0.472 nan 8.300 nan 0.000 0.574 64 N N 0.533 119.297 118.700 0.107 0.000 2.205 64 N HA 0.230 4.972 4.740 0.003 0.000 0.201 64 N C 0.681 176.243 175.510 0.086 0.000 1.128 64 N CA -0.281 52.814 53.050 0.075 0.000 0.867 64 N CB 0.519 39.026 38.487 0.033 0.000 0.996 64 N HN 0.391 nan 8.380 nan 0.000 0.503 65 A N 0.790 123.684 122.820 0.124 0.000 2.407 65 A HA 0.482 4.804 4.320 0.003 0.000 0.248 65 A C 1.430 179.122 177.584 0.180 0.000 1.082 65 A CA -0.060 52.064 52.037 0.145 0.000 0.785 65 A CB 0.353 19.459 19.000 0.178 0.000 1.020 65 A HN 0.270 nan 8.150 nan 0.000 0.489 66 A N 1.096 124.014 122.820 0.163 0.000 1.978 66 A HA -0.177 4.145 4.320 0.003 0.000 0.220 66 A C 1.848 179.583 177.584 0.252 0.000 1.170 66 A CA 2.080 54.216 52.037 0.166 0.000 0.636 66 A CB -0.794 18.291 19.000 0.141 0.000 0.810 66 A HN 1.107 nan 8.150 nan 0.000 0.448 67 Y N 0.932 121.346 120.300 0.189 0.000 2.421 67 Y HA -0.133 4.419 4.550 0.003 0.000 0.292 67 Y C 1.521 177.709 175.900 0.480 0.000 1.136 67 Y CA 1.506 59.780 58.100 0.289 0.000 1.255 67 Y CB 0.039 38.608 38.460 0.182 0.000 0.991 67 Y HN 0.377 nan 8.280 nan 0.000 0.552 68 D N -0.188 120.459 120.400 0.412 0.000 2.162 68 D HA -0.108 4.534 4.640 0.003 0.000 0.203 68 D C 2.337 178.594 176.300 -0.071 0.000 0.967 68 D CA 1.062 55.200 54.000 0.229 0.000 0.840 68 D CB -0.591 40.398 40.800 0.315 0.000 0.972 68 D HN 0.409 nan 8.370 nan 0.000 0.482 69 A N 1.842 124.656 122.820 -0.010 0.000 1.906 69 A HA -0.310 4.012 4.320 0.003 0.000 0.222 69 A C 2.399 179.860 177.584 -0.206 0.000 1.282 69 A CA 3.267 55.248 52.037 -0.092 0.000 0.675 69 A CB -1.136 17.847 19.000 -0.029 0.000 0.838 69 A HN 0.290 nan 8.150 nan 0.000 0.469 70 A N -0.908 121.769 122.820 -0.239 0.000 1.940 70 A HA 0.120 4.441 4.320 0.003 0.000 0.219 70 A C 2.527 179.853 177.584 -0.431 0.000 1.176 70 A CA 2.539 54.360 52.037 -0.360 0.000 0.631 70 A CB -1.043 17.635 19.000 -0.537 0.000 0.814 70 A HN 1.332 nan 8.150 nan 0.000 0.446 71 A N -0.671 121.824 122.820 -0.541 0.000 1.898 71 A HA 0.073 4.394 4.320 0.003 0.000 0.216 71 A C 2.225 179.475 177.584 -0.557 0.000 1.181 71 A CA 1.574 53.193 52.037 -0.697 0.000 0.620 71 A CB -0.933 17.150 19.000 -1.527 0.000 0.819 71 A HN 0.360 nan 8.150 nan 0.000 0.442 72 V N 0.886 120.491 119.914 -0.514 0.000 2.231 72 V HA -0.310 3.811 4.120 0.003 0.000 0.248 72 V C 2.277 178.161 176.094 -0.350 0.000 1.054 72 V CA 2.531 64.577 62.300 -0.423 0.000 1.015 72 V CB -0.877 30.745 31.823 -0.334 0.000 0.638 72 V HN 0.514 nan 8.190 nan 0.000 0.444 73 D N 0.140 120.307 120.400 -0.390 0.000 2.097 73 D HA -0.121 4.520 4.640 0.003 0.000 0.195 73 D C 2.213 178.313 176.300 -0.333 0.000 0.989 73 D CA 1.680 55.372 54.000 -0.513 0.000 0.827 73 D CB -0.512 40.067 40.800 -0.369 0.000 0.966 73 D HN 0.435 nan 8.370 nan 0.000 0.456 74 A N 0.266 122.919 122.820 -0.279 0.000 1.908 74 A HA -0.261 4.061 4.320 0.003 0.000 0.218 74 A C 2.081 179.661 177.584 -0.008 0.000 1.181 74 A CA 2.073 53.996 52.037 -0.191 0.000 0.627 74 A CB -0.856 17.987 19.000 -0.262 0.000 0.818 74 A HN 0.313 nan 8.150 nan 0.000 0.445 75 H N -2.491 116.478 119.070 -0.167 0.000 2.333 75 H HA -0.112 4.446 4.556 0.003 0.000 0.302 75 H C 1.844 177.123 175.328 -0.081 0.000 1.075 75 H CA 2.019 57.989 56.048 -0.130 0.000 1.348 75 H CB -0.449 29.168 29.762 -0.241 0.000 1.393 75 H HN 0.551 nan 8.280 nan 0.000 0.509 76 Y N -0.122 120.023 120.300 -0.257 0.000 2.070 76 Y HA -0.323 4.228 4.550 0.003 0.000 0.279 76 Y C 1.926 177.751 175.900 -0.125 0.000 1.134 76 Y CA 2.020 59.951 58.100 -0.282 0.000 1.113 76 Y CB -0.742 37.470 38.460 -0.412 0.000 0.981 76 Y HN 0.202 nan 8.280 nan 0.000 0.487 77 Y N 0.117 120.508 120.300 0.151 0.000 2.193 77 Y HA -0.241 4.310 4.550 0.003 0.000 0.285 77 Y C 2.660 178.572 175.900 0.021 0.000 1.166 77 Y CA 0.709 58.860 58.100 0.085 0.000 1.181 77 Y CB -1.581 36.947 38.460 0.113 0.000 0.976 77 Y HN 0.305 nan 8.280 nan 0.000 0.520 78 A N 0.119 123.036 122.820 0.162 0.000 1.908 78 A HA -0.126 4.195 4.320 0.003 0.000 0.218 78 A C 2.696 180.323 177.584 0.071 0.000 1.181 78 A CA 1.869 53.985 52.037 0.133 0.000 0.627 78 A CB -1.418 17.650 19.000 0.113 0.000 0.818 78 A HN 0.454 nan 8.150 nan 0.000 0.445 79 G N -0.589 108.166 108.800 -0.075 0.000 2.408 79 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 79 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 79 G C 1.619 176.525 174.900 0.011 0.000 1.150 79 G CA 0.978 46.017 45.100 -0.102 0.000 0.776 79 G HN 0.383 nan 8.290 nan 0.000 0.542 80 K N 0.402 120.785 120.400 -0.029 0.000 2.097 80 K HA -0.027 4.294 4.320 0.003 0.000 0.205 80 K C 2.672 179.373 176.600 0.168 0.000 1.050 80 K CA 1.284 57.620 56.287 0.081 0.000 0.938 80 K CB -0.829 31.725 32.500 0.090 0.000 0.718 80 K HN 0.261 nan 8.250 nan 0.000 0.442 81 T N 0.613 115.266 114.554 0.165 0.000 2.821 81 T HA -0.150 4.202 4.350 0.003 0.000 0.267 81 T C 1.684 176.531 174.700 0.245 0.000 1.046 81 T CA 1.037 63.247 62.100 0.184 0.000 1.139 81 T CB -0.344 68.645 68.868 0.202 0.000 0.871 81 T HN 0.238 nan 8.240 nan 0.000 0.454 82 Y N 2.254 122.618 120.300 0.107 0.000 2.163 82 Y HA -0.137 4.415 4.550 0.003 0.000 0.288 82 Y C 1.991 177.919 175.900 0.047 0.000 1.136 82 Y CA 1.349 59.499 58.100 0.084 0.000 1.147 82 Y CB -0.356 38.115 38.460 0.019 0.000 0.987 82 Y HN 0.082 nan 8.280 nan 0.000 0.509 83 D N -0.693 119.818 120.400 0.184 0.000 2.123 83 D HA -0.253 4.389 4.640 0.003 0.000 0.196 83 D C 1.906 178.065 176.300 -0.234 0.000 0.992 83 D CA 1.791 55.845 54.000 0.089 0.000 0.833 83 D CB -0.851 40.108 40.800 0.264 0.000 0.954 83 D HN 0.523 nan 8.370 nan 0.000 0.455 84 Y N 0.368 120.295 120.300 -0.622 0.000 2.070 84 Y HA -0.337 4.214 4.550 0.002 0.000 0.280 84 Y C 2.166 177.655 175.900 -0.685 0.000 1.148 84 Y CA 1.673 59.090 58.100 -1.138 0.000 1.125 84 Y CB -0.779 37.078 38.460 -1.005 0.000 0.975 84 Y HN -0.033 nan 8.280 nan 0.000 0.492 85 Y N 0.425 120.440 120.300 -0.475 0.000 2.165 85 Y HA -0.222 4.329 4.550 0.002 0.000 0.286 85 Y C 2.571 178.185 175.900 -0.477 0.000 1.155 85 Y CA 2.115 59.956 58.100 -0.432 0.000 1.164 85 Y CB -0.578 37.736 38.460 -0.243 0.000 0.978 85 Y HN 0.136 nan 8.280 nan 0.000 0.513 86 K N 0.398 120.580 120.400 -0.364 0.000 2.001 86 K HA -0.068 4.254 4.320 0.003 0.000 0.208 86 K C 2.213 178.646 176.600 -0.279 0.000 1.048 86 K CA 1.477 57.565 56.287 -0.332 0.000 0.932 86 K CB -0.735 31.528 32.500 -0.395 0.000 0.715 86 K HN 0.131 nan 8.250 nan 0.000 0.437 87 A N -0.196 122.442 122.820 -0.302 0.000 1.877 87 A HA -0.134 4.187 4.320 0.003 0.000 0.216 87 A C 2.264 179.616 177.584 -0.386 0.000 1.186 87 A CA 2.359 54.247 52.037 -0.248 0.000 0.620 87 A CB -1.155 17.774 19.000 -0.119 0.000 0.822 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 T N -1.077 113.050 114.554 -0.712 0.000 2.809 88 T HA 0.039 4.391 4.350 0.003 0.000 0.260 88 T C 1.007 175.106 174.700 -1.001 0.000 1.039 88 T CA 1.468 62.954 62.100 -1.024 0.000 1.141 88 T CB -0.290 67.512 68.868 -1.777 0.000 0.869 88 T HN 0.423 nan 8.240 nan 0.000 0.437 89 F N 0.591 120.248 119.950 -0.488 0.000 2.682 89 F HA 0.436 4.965 4.527 0.004 0.000 0.308 89 F C 0.890 176.542 175.800 -0.246 0.000 1.093 89 F CA -0.914 56.837 58.000 -0.414 0.000 1.244 89 F CB -0.572 37.925 39.000 -0.838 0.000 1.052 89 F HN 0.011 nan 8.300 nan 0.000 0.573 90 N N 1.796 120.424 118.700 -0.121 0.000 2.740 90 N HA -0.273 4.469 4.740 0.003 0.000 0.248 90 N C 0.008 175.490 175.510 -0.047 0.000 1.062 90 N CA 0.256 53.258 53.050 -0.081 0.000 0.704 90 N CB -0.739 37.722 38.487 -0.043 0.000 0.968 90 N HN 0.416 nan 8.380 nan 0.000 0.547 91 R N 0.936 121.395 120.500 -0.068 0.000 2.265 91 R HA 0.237 4.579 4.340 0.003 0.000 0.319 91 R C -0.303 175.905 176.300 -0.153 0.000 1.006 91 R CA -0.514 55.551 56.100 -0.057 0.000 0.880 91 R CB 0.450 30.739 30.300 -0.018 0.000 1.077 91 R HN 0.382 nan 8.270 nan 0.000 0.454 92 N N 3.430 122.083 118.700 -0.079 0.000 2.719 92 N HA -0.004 4.737 4.740 0.003 0.000 0.243 92 N C -1.114 174.410 175.510 0.023 0.000 1.104 92 N CA 0.233 53.271 53.050 -0.021 0.000 0.981 92 N CB 0.370 38.892 38.487 0.058 0.000 1.290 92 N HN 0.747 nan 8.380 nan 0.000 0.513 93 S N 1.708 117.377 115.700 -0.052 0.000 3.849 93 S HA -0.227 4.245 4.470 0.003 0.000 0.654 93 S C 1.378 175.914 174.600 -0.107 0.000 1.808 93 S CA 0.292 58.529 58.200 0.061 0.000 1.951 93 S CB -0.856 62.495 63.200 0.253 0.000 0.330 93 S HN 0.583 nan 8.310 nan 0.000 1.627 94 I N 1.000 121.499 120.570 -0.119 0.000 2.185 94 I HA -0.216 3.955 4.170 0.003 0.000 0.246 94 I C 1.571 177.593 176.117 -0.159 0.000 1.088 94 I CA 2.437 63.600 61.300 -0.227 0.000 1.347 94 I CB -0.690 37.154 38.000 -0.259 0.000 1.041 94 I HN 0.703 nan 8.210 nan 0.000 0.415 95 N N 0.330 118.992 118.700 -0.063 0.000 2.268 95 N HA -0.083 4.659 4.740 0.003 0.000 0.204 95 N C 0.457 175.949 175.510 -0.030 0.000 1.124 95 N CA 0.632 53.660 53.050 -0.036 0.000 0.838 95 N CB -0.419 38.076 38.487 0.013 0.000 0.994 95 N HN 0.446 nan 8.380 nan 0.000 0.489 96 D N -0.835 119.540 120.400 -0.041 0.000 2.811 96 D HA -0.216 4.425 4.640 0.003 0.000 0.231 96 D C -0.102 176.202 176.300 0.006 0.000 1.157 96 D CA 1.109 55.095 54.000 -0.023 0.000 0.716 96 D CB -1.259 39.524 40.800 -0.028 0.000 1.077 96 D HN 0.604 nan 8.370 nan 0.000 0.428 97 A N -0.802 122.033 122.820 0.026 0.000 2.622 97 A HA 0.643 4.965 4.320 0.003 0.000 0.283 97 A C 1.612 179.233 177.584 0.062 0.000 0.998 97 A CA 0.766 52.826 52.037 0.038 0.000 0.985 97 A CB 0.193 19.211 19.000 0.030 0.000 1.236 97 A HN 1.192 nan 8.150 nan 0.000 0.559 98 G N -0.453 108.401 108.800 0.090 0.000 2.143 98 G HA2 0.114 4.075 3.960 0.003 0.000 0.248 98 G HA3 0.114 4.075 3.960 0.003 0.000 0.248 98 G C 0.591 175.558 174.900 0.112 0.000 0.991 98 G CA 0.330 45.500 45.100 0.116 0.000 0.689 98 G HN 1.946 nan 8.290 nan 0.000 0.522 99 A N 0.410 123.297 122.820 0.113 0.000 2.567 99 A HA 0.535 4.857 4.320 0.003 0.000 0.240 99 A C -0.999 176.681 177.584 0.159 0.000 1.053 99 A CA 0.055 52.171 52.037 0.131 0.000 0.755 99 A CB 0.135 19.214 19.000 0.133 0.000 0.978 99 A HN 0.273 nan 8.150 nan 0.000 0.507 100 P HA 0.264 nan 4.420 nan 0.000 0.270 100 P C -0.834 176.626 177.300 0.267 0.000 1.223 100 P CA 0.029 63.269 63.100 0.234 0.000 0.785 100 P CB 0.424 32.362 31.700 0.397 0.000 0.923 101 L N 2.503 123.873 121.223 0.244 0.000 2.318 101 L HA 0.384 4.726 4.340 0.003 0.000 0.277 101 L C 0.375 177.456 176.870 0.352 0.000 1.008 101 L CA -0.404 54.605 54.840 0.282 0.000 0.846 101 L CB 0.753 42.928 42.059 0.194 0.000 1.220 101 L HN 0.219 nan 8.230 nan 0.000 0.423 102 K N 2.257 122.893 120.400 0.394 0.000 2.164 102 K HA 0.707 5.028 4.320 0.003 0.000 0.258 102 K C -0.738 176.067 176.600 0.341 0.000 0.951 102 K CA -0.610 55.944 56.287 0.444 0.000 0.844 102 K CB 2.326 35.058 32.500 0.386 0.000 1.099 102 K HN 0.383 nan 8.250 nan 0.000 0.435 103 S N 0.797 116.741 115.700 0.406 0.000 2.547 103 S HA 0.378 4.850 4.470 0.003 0.000 0.281 103 S C -0.987 173.842 174.600 0.382 0.000 1.118 103 S CA -0.807 57.599 58.200 0.343 0.000 0.947 103 S CB 2.032 65.494 63.200 0.437 0.000 1.053 103 S HN 0.473 nan 8.310 nan 0.000 0.482 104 T N 2.499 117.199 114.554 0.243 0.000 2.786 104 T HA 0.598 4.949 4.350 0.003 0.000 0.283 104 T C 0.043 174.914 174.700 0.284 0.000 0.992 104 T CA -0.598 61.656 62.100 0.257 0.000 0.954 104 T CB 0.975 69.885 68.868 0.072 0.000 0.934 104 T HN 0.578 nan 8.240 nan 0.000 0.440 105 V N 0.730 120.829 119.914 0.309 0.000 2.975 105 V HA 0.623 4.745 4.120 0.003 0.000 0.318 105 V C 0.153 176.391 176.094 0.240 0.000 1.077 105 V CA -0.856 61.553 62.300 0.182 0.000 1.000 105 V CB 1.002 32.772 31.823 -0.088 0.000 1.066 105 V HN 1.016 nan 8.190 nan 0.000 0.452 106 H N -0.718 118.483 119.070 0.219 0.000 2.882 106 H HA -0.188 4.369 4.556 0.003 0.000 0.314 106 H C -0.779 174.701 175.328 0.253 0.000 1.270 106 H CA 1.064 57.228 56.048 0.194 0.000 1.165 106 H CB -1.528 28.326 29.762 0.154 0.000 1.436 106 H HN 0.965 nan 8.280 nan 0.000 0.431 107 Y N 1.440 121.864 120.300 0.206 0.000 2.327 107 Y HA 0.441 4.993 4.550 0.003 0.000 0.336 107 Y C 1.151 177.117 175.900 0.109 0.000 1.035 107 Y CA 0.984 59.163 58.100 0.132 0.000 1.165 107 Y CB 0.752 39.261 38.460 0.082 0.000 1.181 107 Y HN 0.664 nan 8.280 nan 0.000 0.494 108 G N 3.234 111.720 108.800 -0.523 0.000 2.752 108 G HA2 -0.176 3.786 3.960 0.003 0.000 0.234 108 G HA3 -0.176 3.786 3.960 0.003 0.000 0.234 108 G C -0.894 173.946 174.900 -0.099 0.000 1.367 108 G CA -0.196 44.615 45.100 -0.482 0.000 0.879 108 G HN 1.084 nan 8.290 nan 0.000 0.563 109 S N -0.251 115.421 115.700 -0.047 0.000 2.552 109 S HA 0.564 5.036 4.470 0.003 0.000 0.314 109 S C 0.594 175.256 174.600 0.104 0.000 1.099 109 S CA 0.584 58.815 58.200 0.050 0.000 1.070 109 S CB 0.148 63.365 63.200 0.029 0.000 0.998 109 S HN 1.455 nan 8.310 nan 0.000 0.474 110 N N 2.000 120.785 118.700 0.141 0.000 2.727 110 N HA -0.231 4.510 4.740 0.003 0.000 0.249 110 N C -1.315 174.316 175.510 0.202 0.000 1.048 110 N CA 0.602 53.744 53.050 0.153 0.000 0.714 110 N CB -1.189 37.369 38.487 0.117 0.000 0.959 110 N HN 0.587 nan 8.380 nan 0.000 0.544 111 Y N 1.403 121.739 120.300 0.059 0.000 2.436 111 Y HA 0.214 4.766 4.550 0.002 0.000 0.343 111 Y C 0.387 176.329 175.900 0.070 0.000 1.008 111 Y CA -1.103 57.034 58.100 0.061 0.000 1.241 111 Y CB 0.304 38.796 38.460 0.054 0.000 1.153 111 Y HN 0.077 nan 8.280 nan 0.000 0.521 112 N N 5.549 124.139 118.700 -0.183 0.000 3.259 112 N HA 0.053 4.794 4.740 0.003 0.000 0.308 112 N C -1.043 174.118 175.510 -0.583 0.000 1.334 112 N CA 0.073 52.965 53.050 -0.263 0.000 1.202 112 N CB -0.587 37.923 38.487 0.038 0.000 1.485 112 N HN 0.568 nan 8.380 nan 0.000 0.549 113 N N -0.155 118.138 118.700 -0.677 0.000 2.636 113 N HA 0.572 5.314 4.740 0.003 0.000 0.261 113 N C -1.994 173.421 175.510 -0.158 0.000 1.195 113 N CA -0.513 52.233 53.050 -0.506 0.000 0.902 113 N CB 1.623 39.748 38.487 -0.604 0.000 1.627 113 N HN 0.085 nan 8.380 nan 0.000 0.491 114 A N 1.624 124.442 122.820 -0.005 0.000 2.422 114 A HA 0.842 5.164 4.320 0.003 0.000 0.302 114 A C -1.594 176.044 177.584 0.090 0.000 1.041 114 A CA -0.532 51.486 52.037 -0.032 0.000 0.708 114 A CB 0.365 19.414 19.000 0.082 0.000 1.257 114 A HN 0.725 nan 8.150 nan 0.000 0.414 115 F N -0.873 119.009 119.950 -0.113 0.000 2.719 115 F HA 0.643 5.172 4.527 0.002 0.000 0.309 115 F C -1.148 174.654 175.800 0.004 0.000 1.138 115 F CA -1.435 56.564 58.000 -0.002 0.000 0.943 115 F CB 0.991 39.998 39.000 0.012 0.000 1.304 115 F HN 0.752 nan 8.300 nan 0.000 0.445 116 W N 5.305 126.691 121.300 0.144 0.000 2.358 116 W HA 0.256 4.917 4.660 0.003 0.000 0.307 116 W C -0.270 176.356 176.519 0.178 0.000 1.203 116 W CA -0.435 56.950 57.345 0.066 0.000 1.279 116 W CB 1.432 30.964 29.460 0.120 0.000 1.264 116 W HN 0.863 nan 8.180 nan 0.000 0.474 117 N N 4.129 122.578 118.700 -0.419 0.000 2.383 117 N HA 0.101 4.843 4.740 0.003 0.000 0.192 117 N C 1.137 176.376 175.510 -0.451 0.000 1.141 117 N CA 0.751 53.665 53.050 -0.227 0.000 0.851 117 N CB 0.258 38.682 38.487 -0.104 0.000 0.976 117 N HN 0.757 nan 8.380 nan 0.000 0.465 118 G N -0.883 107.331 108.800 -0.976 0.000 2.278 118 G HA2 -0.273 3.689 3.960 0.003 0.000 0.210 118 G HA3 -0.273 3.689 3.960 0.003 0.000 0.210 118 G C 0.728 175.333 174.900 -0.491 0.000 1.000 118 G CA 0.481 45.333 45.100 -0.413 0.000 0.635 118 G HN 0.826 nan 8.290 nan 0.000 0.495 119 S N -0.905 114.221 115.700 -0.957 0.000 2.661 119 S HA 0.498 4.970 4.470 0.003 0.000 0.275 119 S C 0.273 174.389 174.600 -0.808 0.000 1.075 119 S CA 0.966 58.798 58.200 -0.614 0.000 1.251 119 S CB 0.500 63.529 63.200 -0.285 0.000 1.167 119 S HN 1.691 nan 8.310 nan 0.000 0.648 120 Q N -0.053 119.030 119.800 -1.196 0.000 2.687 120 Q HA 0.601 4.942 4.340 0.003 0.000 0.295 120 Q C -1.684 174.020 176.000 -0.493 0.000 0.920 120 Q CA -1.211 54.227 55.803 -0.608 0.000 0.766 120 Q CB 0.570 29.131 28.738 -0.296 0.000 1.467 120 Q HN 0.048 nan 8.270 nan 0.000 0.415 121 M N 1.651 121.172 119.600 -0.132 0.000 2.233 121 M HA 0.508 4.990 4.480 0.003 0.000 0.355 121 M C -0.984 174.996 176.300 -0.534 0.000 1.191 121 M CA -0.660 54.480 55.300 -0.267 0.000 1.101 121 M CB 1.323 33.864 32.600 -0.099 0.000 1.592 121 M HN 0.585 nan 8.290 nan 0.000 0.461 122 V N 4.867 124.244 119.914 -0.896 0.000 2.531 122 V HA 0.484 4.605 4.120 0.003 0.000 0.301 122 V C -1.321 174.275 176.094 -0.829 0.000 1.034 122 V CA -0.720 61.064 62.300 -0.861 0.000 0.865 122 V CB 1.765 32.846 31.823 -1.237 0.000 0.995 122 V HN 0.703 nan 8.190 nan 0.000 0.424 123 Y N 1.919 122.145 120.300 -0.123 0.000 2.462 123 Y HA 0.785 5.337 4.550 0.003 0.000 0.346 123 Y C 0.709 176.697 175.900 0.146 0.000 0.976 123 Y CA -0.547 57.546 58.100 -0.011 0.000 1.044 123 Y CB 2.348 40.789 38.460 -0.031 0.000 1.230 123 Y HN 0.742 nan 8.280 nan 0.000 0.455 124 G N 0.427 109.424 108.800 0.328 0.000 2.521 124 G HA2 0.290 4.252 3.960 0.003 0.000 0.323 124 G HA3 0.290 4.252 3.960 0.003 0.000 0.323 124 G C -0.270 174.735 174.900 0.175 0.000 1.211 124 G CA -0.635 44.663 45.100 0.330 0.000 0.979 124 G HN 0.656 nan 8.290 nan 0.000 0.490 125 D N -0.419 120.083 120.400 0.170 0.000 2.369 125 D HA 0.257 4.898 4.640 0.003 0.000 0.211 125 D C 1.511 177.887 176.300 0.127 0.000 1.077 125 D CA 1.010 55.084 54.000 0.122 0.000 0.842 125 D CB 0.606 41.507 40.800 0.169 0.000 0.947 125 D HN 0.910 nan 8.370 nan 0.000 0.509 126 G N 2.593 111.470 108.800 0.130 0.000 2.860 126 G HA2 -0.234 3.728 3.960 0.003 0.000 0.553 126 G HA3 -0.234 3.728 3.960 0.003 0.000 0.553 126 G C 0.102 175.094 174.900 0.154 0.000 1.439 126 G CA 0.025 45.221 45.100 0.160 0.000 0.879 126 G HN 0.200 nan 8.290 nan 0.000 0.545 127 D N -0.501 119.993 120.400 0.158 0.000 2.363 127 D HA 0.398 5.039 4.640 0.003 0.000 0.214 127 D C 1.863 178.214 176.300 0.085 0.000 1.093 127 D CA 1.107 55.176 54.000 0.114 0.000 0.837 127 D CB -0.091 40.771 40.800 0.104 0.000 0.948 127 D HN 2.158 nan 8.370 nan 0.000 0.507 128 G N -0.206 108.647 108.800 0.088 0.000 2.347 128 G HA2 -0.394 3.568 3.960 0.003 0.000 0.247 128 G HA3 -0.394 3.568 3.960 0.003 0.000 0.247 128 G C 1.066 175.972 174.900 0.010 0.000 1.037 128 G CA 0.603 45.734 45.100 0.052 0.000 0.622 128 G HN 0.346 nan 8.290 nan 0.000 0.521 129 V N 1.245 121.158 119.914 -0.001 0.000 2.326 129 V HA 0.028 4.150 4.120 0.003 0.000 0.237 129 V C 2.970 178.976 176.094 -0.147 0.000 1.044 129 V CA 3.030 65.296 62.300 -0.057 0.000 1.035 129 V CB -0.918 30.882 31.823 -0.039 0.000 0.675 129 V HN 0.763 nan 8.190 nan 0.000 0.470 130 T N -2.728 111.738 114.554 -0.146 0.000 3.043 130 T HA 0.179 4.531 4.350 0.003 0.000 0.263 130 T C 0.102 174.461 174.700 -0.569 0.000 1.094 130 T CA 0.569 62.443 62.100 -0.376 0.000 1.127 130 T CB -0.164 68.567 68.868 -0.228 0.000 0.905 130 T HN 0.165 nan 8.240 nan 0.000 0.490 131 F N -0.076 119.849 119.950 -0.041 0.000 2.641 131 F HA 0.603 5.132 4.527 0.003 0.000 0.308 131 F C 0.084 175.891 175.800 0.010 0.000 1.105 131 F CA -1.158 56.846 58.000 0.007 0.000 0.964 131 F CB 2.024 41.052 39.000 0.045 0.000 1.294 131 F HN -0.108 nan 8.300 nan 0.000 0.442 132 T N -0.216 114.489 114.554 0.251 0.000 2.889 132 T HA 0.449 4.800 4.350 0.003 0.000 0.278 132 T C -0.266 174.517 174.700 0.139 0.000 0.995 132 T CA -0.542 61.644 62.100 0.143 0.000 0.966 132 T CB 0.894 69.816 68.868 0.089 0.000 1.237 132 T HN 0.507 nan 8.240 nan 0.000 0.591 133 S N 1.942 117.687 115.700 0.075 0.000 2.629 133 S HA 0.026 4.497 4.470 0.003 0.000 0.302 133 S C 1.180 175.794 174.600 0.023 0.000 1.244 133 S CA -0.235 57.980 58.200 0.025 0.000 1.098 133 S CB -0.160 63.012 63.200 -0.047 0.000 0.858 133 S HN 0.489 nan 8.310 nan 0.000 0.502 134 L N 3.594 124.837 121.223 0.034 0.000 2.642 134 L HA -0.071 4.270 4.340 0.003 0.000 0.236 134 L C 2.281 179.157 176.870 0.010 0.000 1.169 134 L CA 0.959 55.830 54.840 0.052 0.000 0.851 134 L CB -0.795 41.283 42.059 0.031 0.000 0.968 134 L HN 0.782 nan 8.230 nan 0.000 0.453 135 S N -2.123 113.462 115.700 -0.191 0.000 2.558 135 S HA 0.064 4.535 4.470 0.003 0.000 0.217 135 S C 1.909 176.485 174.600 -0.041 0.000 0.975 135 S CA 0.325 58.286 58.200 -0.399 0.000 0.912 135 S CB -0.322 62.432 63.200 -0.744 0.000 0.776 135 S HN 0.360 nan 8.310 nan 0.000 0.526 136 G N 1.063 109.875 108.800 0.019 0.000 2.848 136 G HA2 0.387 4.349 3.960 0.003 0.000 0.208 136 G HA3 0.387 4.349 3.960 0.003 0.000 0.208 136 G C 0.485 175.471 174.900 0.143 0.000 1.152 136 G CA 0.107 45.284 45.100 0.127 0.000 0.789 136 G HN 0.651 nan 8.290 nan 0.000 0.531 137 G N 0.350 109.191 108.800 0.068 0.000 2.522 137 G HA2 0.097 4.059 3.960 0.003 0.000 0.318 137 G HA3 0.097 4.059 3.960 0.003 0.000 0.318 137 G C 0.356 175.161 174.900 -0.159 0.000 1.192 137 G CA -0.650 44.432 45.100 -0.030 0.000 0.988 137 G HN -0.389 nan 8.290 nan 0.000 0.480 138 I N 3.882 124.178 120.570 -0.457 0.000 2.286 138 I HA -0.209 3.963 4.170 0.003 0.000 0.248 138 I C 1.607 177.591 176.117 -0.222 0.000 1.115 138 I CA 0.633 61.582 61.300 -0.585 0.000 1.392 138 I CB 0.540 38.033 38.000 -0.845 0.000 1.065 138 I HN 0.212 nan 8.210 nan 0.000 0.418 139 D N 1.604 121.911 120.400 -0.156 0.000 2.178 139 D HA -0.167 4.474 4.640 0.003 0.000 0.202 139 D C 2.584 178.900 176.300 0.027 0.000 0.974 139 D CA 1.714 55.675 54.000 -0.065 0.000 0.841 139 D CB -1.394 39.367 40.800 -0.065 0.000 0.953 139 D HN 0.430 nan 8.370 nan 0.000 0.478 140 V N 1.680 121.608 119.914 0.023 0.000 2.427 140 V HA -0.183 3.939 4.120 0.003 0.000 0.248 140 V C 3.098 179.281 176.094 0.148 0.000 1.051 140 V CA 0.810 63.147 62.300 0.061 0.000 1.048 140 V CB -0.141 31.717 31.823 0.059 0.000 0.666 140 V HN -0.006 nan 8.190 nan 0.000 0.456 141 I N 0.398 121.058 120.570 0.150 0.000 2.233 141 I HA -0.221 3.951 4.170 0.003 0.000 0.243 141 I C 1.728 177.953 176.117 0.180 0.000 1.093 141 I CA 1.073 62.506 61.300 0.222 0.000 1.380 141 I CB -0.287 37.853 38.000 0.233 0.000 1.067 141 I HN 0.025 nan 8.210 nan 0.000 0.413 142 G N -0.852 108.017 108.800 0.115 0.000 2.440 142 G HA2 -0.367 nan 3.960 nan 0.000 0.218 142 G HA3 -0.367 nan 3.960 nan 0.000 0.218 142 G C 0.544 175.522 174.900 0.131 0.000 1.154 142 G CA 1.181 46.343 45.100 0.103 0.000 0.767 142 G HN 0.071 8.400 8.290 0.064 0.000 0.552 143 H N 1.765 120.849 119.070 0.023 0.000 2.253 143 H HA -0.279 nan 4.556 nan 0.000 0.296 143 H C 2.194 177.463 175.328 -0.098 0.000 1.074 143 H CA 2.547 58.575 56.048 -0.034 0.000 1.263 143 H CB 0.577 30.336 29.762 -0.006 0.000 1.363 143 H HN -0.304 8.099 8.280 0.218 0.008 0.489 144 S N -0.311 115.580 115.700 0.318 0.000 2.359 144 S HA -0.219 nan 4.470 nan 0.000 0.224 144 S C 2.185 176.858 174.600 0.120 0.000 1.035 144 S CA 1.922 60.317 58.200 0.325 0.000 1.018 144 S CB -0.810 62.592 63.200 0.338 0.000 0.876 144 S HN -0.128 8.390 8.310 0.348 0.000 0.448 145 L N 0.524 121.747 121.223 -0.001 0.000 2.141 145 L HA -0.085 4.257 4.340 0.003 0.000 0.209 145 L C 2.552 179.250 176.870 -0.287 0.000 1.094 145 L CA 1.308 56.020 54.840 -0.213 0.000 0.763 145 L CB -1.411 40.624 42.059 -0.040 0.000 0.908 145 L HN 0.306 nan 8.230 nan 0.000 0.437 146 T N -2.229 112.251 114.554 -0.124 0.000 2.867 146 T HA -0.165 4.186 4.350 0.003 0.000 0.268 146 T C 1.813 176.422 174.700 -0.152 0.000 1.057 146 T CA 0.916 62.941 62.100 -0.125 0.000 1.136 146 T CB -0.262 68.602 68.868 -0.007 0.000 0.874 146 T HN 0.303 nan 8.240 nan 0.000 0.466 147 H N 1.217 120.195 119.070 -0.154 0.000 2.352 147 H HA 0.087 4.644 4.556 0.002 0.000 0.299 147 H C 2.550 177.719 175.328 -0.264 0.000 1.097 147 H CA 1.307 57.285 56.048 -0.116 0.000 1.311 147 H CB -0.667 29.103 29.762 0.013 0.000 1.377 147 H HN 0.405 nan 8.280 nan 0.000 0.504 148 A N 0.374 122.889 122.820 -0.508 0.000 1.902 148 A HA -0.111 4.211 4.320 0.003 0.000 0.217 148 A C 2.856 180.226 177.584 -0.356 0.000 1.181 148 A CA 1.600 53.209 52.037 -0.713 0.000 0.623 148 A CB -0.834 17.271 19.000 -1.491 0.000 0.818 148 A HN 0.228 nan 8.150 nan 0.000 0.443 149 V N -0.167 119.530 119.914 -0.363 0.000 2.332 149 V HA -0.245 3.876 4.120 0.003 0.000 0.248 149 V C 2.719 178.704 176.094 -0.182 0.000 1.055 149 V CA 2.513 64.624 62.300 -0.316 0.000 1.038 149 V CB -1.304 30.252 31.823 -0.445 0.000 0.651 149 V HN 0.607 nan 8.190 nan 0.000 0.450 150 T N -0.589 113.905 114.554 -0.100 0.000 2.821 150 T HA -0.169 4.183 4.350 0.003 0.000 0.267 150 T C 1.793 176.496 174.700 0.004 0.000 1.046 150 T CA 1.447 63.542 62.100 -0.008 0.000 1.139 150 T CB -0.221 68.704 68.868 0.096 0.000 0.871 150 T HN 0.599 nan 8.240 nan 0.000 0.454 151 E N 1.297 121.496 120.200 -0.001 0.000 2.110 151 E HA -0.096 4.255 4.350 0.003 0.000 0.193 151 E C 1.458 178.061 176.600 0.005 0.000 0.988 151 E CA 1.022 57.439 56.400 0.029 0.000 0.804 151 E CB -0.193 29.548 29.700 0.069 0.000 0.745 151 E HN 0.540 nan 8.360 nan 0.000 0.458 152 N N -0.313 118.365 118.700 -0.037 0.000 2.370 152 N HA -0.018 4.724 4.740 0.003 0.000 0.198 152 N C 0.403 175.871 175.510 -0.069 0.000 1.156 152 N CA 0.290 53.312 53.050 -0.047 0.000 0.839 152 N CB 0.563 39.010 38.487 -0.067 0.000 0.989 152 N HN 0.069 nan 8.380 nan 0.000 0.468 153 S N -1.565 114.095 115.700 -0.066 0.000 3.756 153 S HA 0.102 4.573 4.470 0.003 0.000 0.183 153 S C 1.679 176.257 174.600 -0.035 0.000 1.093 153 S CA 0.105 58.252 58.200 -0.087 0.000 1.303 153 S CB -0.509 62.596 63.200 -0.158 0.000 1.593 153 S HN 0.081 nan 8.310 nan 0.000 0.841 154 S N 2.264 117.963 115.700 -0.002 0.000 2.400 154 S HA -0.101 4.370 4.470 0.003 0.000 0.232 154 S C 0.967 175.612 174.600 0.075 0.000 1.025 154 S CA 1.332 59.574 58.200 0.071 0.000 0.993 154 S CB -1.330 61.979 63.200 0.182 0.000 0.808 154 S HN 0.864 nan 8.310 nan 0.000 0.478 155 N N 0.504 119.243 118.700 0.066 0.000 2.738 155 N HA -0.138 4.603 4.740 0.003 0.000 0.249 155 N C -1.119 174.442 175.510 0.086 0.000 1.047 155 N CA 0.142 53.233 53.050 0.068 0.000 0.707 155 N CB -1.444 37.072 38.487 0.047 0.000 0.937 155 N HN 0.531 nan 8.380 nan 0.000 0.545 156 L N 1.602 122.891 121.223 0.110 0.000 2.559 156 L HA 0.094 4.435 4.340 0.003 0.000 0.274 156 L C 1.332 178.269 176.870 0.112 0.000 1.205 156 L CA 0.394 55.298 54.840 0.108 0.000 0.907 156 L CB 0.294 42.428 42.059 0.124 0.000 1.153 156 L HN 0.291 nan 8.230 nan 0.000 0.490 157 I N 3.357 123.980 120.570 0.088 0.000 2.618 157 I HA -0.124 4.048 4.170 0.003 0.000 0.284 157 I C -0.038 176.154 176.117 0.126 0.000 1.146 157 I CA -0.124 61.235 61.300 0.098 0.000 1.425 157 I CB 0.421 38.460 38.000 0.064 0.000 1.383 157 I HN 0.484 nan 8.210 nan 0.000 0.562 158 Y N 7.853 128.160 120.300 0.012 0.000 2.734 158 Y HA 0.194 4.746 4.550 0.002 0.000 0.353 158 Y C -0.306 175.601 175.900 0.012 0.000 1.244 158 Y CA 0.213 58.316 58.100 0.005 0.000 1.950 158 Y CB -0.536 37.915 38.460 -0.014 0.000 2.028 158 Y HN 0.511 nan 8.280 nan 0.000 0.421 159 Q N 2.048 121.834 119.800 -0.023 0.000 2.353 159 Q HA 0.244 4.586 4.340 0.003 0.000 0.275 159 Q C -0.023 175.937 176.000 -0.068 0.000 1.029 159 Q CA -0.710 55.076 55.803 -0.028 0.000 0.848 159 Q CB 1.810 30.559 28.738 0.018 0.000 1.390 159 Q HN 0.630 nan 8.270 nan 0.000 0.401 160 N N 1.030 119.688 118.700 -0.070 0.000 1.127 160 N HA -0.312 4.430 4.740 0.003 0.000 0.124 160 N C 0.888 176.318 175.510 -0.134 0.000 0.690 160 N CA 1.949 54.944 53.050 -0.092 0.000 0.874 160 N CB -0.459 37.974 38.487 -0.089 0.000 1.192 160 N HN 0.698 nan 8.380 nan 0.000 0.573 161 E N 0.586 120.672 120.200 -0.190 0.000 2.150 161 E HA -0.023 4.329 4.350 0.003 0.000 0.193 161 E C 1.902 178.481 176.600 -0.035 0.000 0.985 161 E CA 1.364 57.595 56.400 -0.282 0.000 0.814 161 E CB -0.133 29.274 29.700 -0.487 0.000 0.752 161 E HN 0.415 nan 8.360 nan 0.000 0.466 162 S N 0.571 116.250 115.700 -0.034 0.000 2.368 162 S HA -0.116 4.356 4.470 0.003 0.000 0.225 162 S C 2.075 176.680 174.600 0.008 0.000 1.030 162 S CA 1.068 59.273 58.200 0.008 0.000 0.999 162 S CB -0.412 62.791 63.200 0.005 0.000 0.844 162 S HN 0.456 nan 8.310 nan 0.000 0.459 163 G N 1.377 110.134 108.800 -0.071 0.000 2.404 163 G HA2 0.027 3.988 3.960 0.003 0.000 0.215 163 G HA3 0.027 3.988 3.960 0.003 0.000 0.215 163 G C 1.577 176.359 174.900 -0.197 0.000 1.174 163 G CA 0.741 45.705 45.100 -0.226 0.000 0.780 163 G HN 0.573 nan 8.290 nan 0.000 0.537 164 A N 0.369 123.143 122.820 -0.076 0.000 1.933 164 A HA 0.044 4.366 4.320 0.003 0.000 0.218 164 A C 2.335 180.009 177.584 0.150 0.000 1.175 164 A CA 1.683 53.752 52.037 0.055 0.000 0.628 164 A CB -0.384 18.737 19.000 0.201 0.000 0.814 164 A HN 0.436 nan 8.150 nan 0.000 0.444 165 L N 0.351 121.707 121.223 0.221 0.000 2.056 165 L HA -0.097 4.245 4.340 0.003 0.000 0.207 165 L C 1.918 178.839 176.870 0.086 0.000 1.078 165 L CA 2.406 57.333 54.840 0.144 0.000 0.749 165 L CB -0.957 41.183 42.059 0.134 0.000 0.901 165 L HN 0.549 nan 8.230 nan 0.000 0.433 166 N N -1.016 117.743 118.700 0.098 0.000 2.069 166 N HA -0.223 4.518 4.740 0.003 0.000 0.191 166 N C 1.798 177.403 175.510 0.159 0.000 1.031 166 N CA 1.379 54.526 53.050 0.163 0.000 0.852 166 N CB 0.037 38.648 38.487 0.207 0.000 1.018 166 N HN 0.328 nan 8.380 nan 0.000 0.423 167 E N 0.315 120.583 120.200 0.114 0.000 2.047 167 E HA -0.146 4.206 4.350 0.003 0.000 0.191 167 E C 2.003 178.596 176.600 -0.011 0.000 0.987 167 E CA 1.008 57.465 56.400 0.095 0.000 0.799 167 E CB -0.507 29.219 29.700 0.044 0.000 0.752 167 E HN 0.500 nan 8.360 nan 0.000 0.449 168 A N 1.180 123.998 122.820 -0.003 0.000 1.865 168 A HA -0.194 4.128 4.320 0.003 0.000 0.217 168 A C 2.137 179.647 177.584 -0.124 0.000 1.191 168 A CA 1.043 53.047 52.037 -0.056 0.000 0.623 168 A CB -0.351 18.594 19.000 -0.091 0.000 0.826 168 A HN -0.142 nan 8.150 nan 0.000 0.444 169 I N -0.052 120.459 120.570 -0.098 0.000 2.194 169 I HA -0.263 3.908 4.170 0.003 0.000 0.246 169 I C 2.140 178.275 176.117 0.031 0.000 1.093 169 I CA 0.049 61.328 61.300 -0.035 0.000 1.355 169 I CB -0.088 38.005 38.000 0.155 0.000 1.046 169 I HN 0.116 nan 8.210 nan 0.000 0.413 170 S N 0.209 115.805 115.700 -0.173 0.000 2.368 170 S HA -0.137 4.334 4.470 0.003 0.000 0.224 170 S C 1.548 175.973 174.600 -0.293 0.000 1.029 170 S CA 0.968 58.902 58.200 -0.443 0.000 0.988 170 S CB -0.063 62.335 63.200 -1.337 0.000 0.838 170 S HN 0.223 nan 8.310 nan 0.000 0.462 171 D N 1.351 121.651 120.400 -0.167 0.000 2.117 171 D HA 0.031 4.673 4.640 0.003 0.000 0.197 171 D C 1.498 177.796 176.300 -0.003 0.000 0.987 171 D CA 0.534 54.571 54.000 0.062 0.000 0.829 171 D CB 0.006 40.874 40.800 0.113 0.000 0.961 171 D HN 0.488 nan 8.370 nan 0.000 0.460 172 I N -0.000 120.514 120.570 -0.093 0.000 2.179 172 I HA -0.266 3.906 4.170 0.003 0.000 0.242 172 I C 2.075 178.006 176.117 -0.309 0.000 1.088 172 I CA 0.967 62.147 61.300 -0.199 0.000 1.357 172 I CB -0.267 37.472 38.000 -0.435 0.000 1.051 172 I HN -0.109 nan 8.210 nan 0.000 0.409 173 F N 0.814 120.720 119.950 -0.074 0.000 2.367 173 F HA 0.038 4.566 4.527 0.001 0.000 0.298 173 F C 2.476 178.153 175.800 -0.205 0.000 1.094 173 F CA 1.056 58.982 58.000 -0.124 0.000 1.409 173 F CB -1.082 37.909 39.000 -0.014 0.000 1.064 173 F HN -0.019 nan 8.300 nan 0.000 0.528 174 G N -0.181 108.635 108.800 0.026 0.000 2.402 174 G HA2 -0.165 3.797 3.960 0.003 0.000 0.216 174 G HA3 -0.165 3.797 3.960 0.003 0.000 0.216 174 G C 1.484 176.329 174.900 -0.092 0.000 1.162 174 G CA 0.258 45.357 45.100 -0.002 0.000 0.777 174 G HN -0.050 nan 8.290 nan 0.000 0.539 175 T N 1.249 115.732 114.554 -0.119 0.000 2.777 175 T HA 0.015 4.367 4.350 0.003 0.000 0.266 175 T C 1.843 176.454 174.700 -0.148 0.000 1.040 175 T CA -0.203 61.782 62.100 -0.191 0.000 1.141 175 T CB -0.020 68.650 68.868 -0.331 0.000 0.868 175 T HN -0.174 nan 8.240 nan 0.000 0.444 176 L N 1.049 122.136 121.223 -0.227 0.000 2.083 176 L HA -0.033 4.309 4.340 0.003 0.000 0.209 176 L C 2.525 179.200 176.870 -0.325 0.000 1.083 176 L CA 1.217 55.910 54.840 -0.244 0.000 0.752 176 L CB -1.026 40.861 42.059 -0.286 0.000 0.899 176 L HN 0.149 nan 8.230 nan 0.000 0.433 177 V N -0.884 118.759 119.914 -0.451 0.000 2.427 177 V HA -0.253 3.868 4.120 0.003 0.000 0.248 177 V C 2.489 178.523 176.094 -0.100 0.000 1.051 177 V CA 1.547 63.622 62.300 -0.375 0.000 1.048 177 V CB -0.464 31.178 31.823 -0.301 0.000 0.666 177 V HN 0.521 nan 8.190 nan 0.000 0.456 178 E N -0.279 119.838 120.200 -0.138 0.000 2.110 178 E HA -0.237 4.115 4.350 0.003 0.000 0.193 178 E C 2.064 178.553 176.600 -0.184 0.000 0.988 178 E CA 1.549 57.839 56.400 -0.184 0.000 0.804 178 E CB -0.146 29.397 29.700 -0.261 0.000 0.745 178 E HN 0.589 nan 8.360 nan 0.000 0.458 179 F N -0.542 119.314 119.950 -0.157 0.000 2.163 179 F HA -0.121 4.408 4.527 0.003 0.000 0.297 179 F C 2.199 177.991 175.800 -0.014 0.000 1.094 179 F CA 1.261 59.198 58.000 -0.106 0.000 1.290 179 F CB -0.531 38.388 39.000 -0.137 0.000 1.017 179 F HN 0.141 nan 8.300 nan 0.000 0.483 180 Y N 0.875 121.223 120.300 0.079 0.000 2.151 180 Y HA -0.308 4.244 4.550 0.003 0.000 0.284 180 Y C 1.988 177.918 175.900 0.051 0.000 1.166 180 Y CA 2.115 60.262 58.100 0.078 0.000 1.163 180 Y CB -0.560 37.960 38.460 0.100 0.000 0.974 180 Y HN 0.039 nan 8.280 nan 0.000 0.511 181 D N -0.610 119.819 120.400 0.050 0.000 2.340 181 D HA -0.043 4.599 4.640 0.003 0.000 0.220 181 D C -0.123 176.160 176.300 -0.030 0.000 1.039 181 D CA 0.441 54.437 54.000 -0.007 0.000 0.866 181 D CB -0.684 40.194 40.800 0.130 0.000 0.913 181 D HN 0.506 nan 8.370 nan 0.000 0.523 182 N N -0.070 118.594 118.700 -0.059 0.000 2.710 182 N HA -0.274 4.468 4.740 0.003 0.000 0.249 182 N C -0.383 175.067 175.510 -0.100 0.000 1.059 182 N CA 0.225 53.223 53.050 -0.088 0.000 0.720 182 N CB -0.690 37.764 38.487 -0.056 0.000 0.983 182 N HN 0.006 nan 8.380 nan 0.000 0.544 183 R N 1.665 122.095 120.500 -0.117 0.000 4.164 183 R HA 0.179 4.520 4.340 0.003 0.000 0.195 183 R C -0.312 175.890 176.300 -0.163 0.000 1.712 183 R CA -0.077 55.962 56.100 -0.102 0.000 1.457 183 R CB -1.330 28.907 30.300 -0.105 0.000 1.387 183 R HN 0.356 nan 8.270 nan 0.000 0.785 184 N N 1.088 119.695 118.700 -0.154 0.000 2.667 184 N HA -0.162 4.579 4.740 0.003 0.000 0.263 184 N C -2.345 173.002 175.510 -0.272 0.000 1.038 184 N CA -0.256 52.696 53.050 -0.163 0.000 0.749 184 N CB 0.017 38.443 38.487 -0.102 0.000 0.892 184 N HN 0.320 nan 8.380 nan 0.000 0.546 185 P HA 0.024 nan 4.420 nan 0.000 0.265 185 P C -0.629 176.295 177.300 -0.628 0.000 1.187 185 P CA 0.648 63.192 63.100 -0.925 0.000 0.766 185 P CB 0.572 31.337 31.700 -1.557 0.000 0.820 186 D N -0.143 119.892 120.400 -0.608 0.000 2.769 186 D HA 0.215 4.856 4.640 0.003 0.000 0.309 186 D C -1.464 174.755 176.300 -0.134 0.000 1.315 186 D CA -0.727 53.188 54.000 -0.142 0.000 0.780 186 D CB -0.163 40.616 40.800 -0.034 0.000 1.312 186 D HN 0.206 nan 8.370 nan 0.000 0.437 187 W N 0.107 121.509 121.300 0.169 0.000 3.015 187 W HA 0.343 5.004 4.660 0.002 0.000 0.429 187 W C -0.238 176.321 176.519 0.068 0.000 0.976 187 W CA -0.358 57.088 57.345 0.168 0.000 2.086 187 W CB 0.703 30.299 29.460 0.227 0.000 1.125 187 W HN 0.082 nan 8.180 nan 0.000 0.721 188 E N 0.898 121.195 120.200 0.163 0.000 2.202 188 E HA 0.332 4.683 4.350 0.003 0.000 0.272 188 E C -0.163 176.468 176.600 0.052 0.000 0.951 188 E CA -0.764 55.707 56.400 0.118 0.000 0.813 188 E CB 2.340 32.105 29.700 0.107 0.000 1.151 188 E HN -0.173 nan 8.360 nan 0.000 0.398 189 I N 0.731 121.321 120.570 0.035 0.000 2.359 189 I HA 0.221 4.392 4.170 0.003 0.000 0.294 189 I C 1.291 177.391 176.117 -0.029 0.000 0.987 189 I CA -0.123 61.180 61.300 0.006 0.000 1.225 189 I CB 0.531 38.546 38.000 0.026 0.000 1.366 189 I HN 0.790 nan 8.210 nan 0.000 0.466 190 G N 5.340 114.137 108.800 -0.005 0.000 2.225 190 G HA2 -0.270 3.692 3.960 0.003 0.000 0.267 190 G HA3 -0.270 3.692 3.960 0.003 0.000 0.267 190 G C 1.029 175.968 174.900 0.064 0.000 1.024 190 G CA 0.650 45.773 45.100 0.038 0.000 0.784 190 G HN 0.811 nan 8.290 nan 0.000 0.507 191 E N 0.263 120.484 120.200 0.034 0.000 2.153 191 E HA -0.132 4.219 4.350 0.003 0.000 0.194 191 E C 1.235 177.871 176.600 0.061 0.000 0.988 191 E CA 1.501 57.935 56.400 0.056 0.000 0.811 191 E CB -0.318 29.404 29.700 0.035 0.000 0.746 191 E HN 0.412 nan 8.360 nan 0.000 0.466 192 D N 0.981 121.405 120.400 0.041 0.000 2.348 192 D HA -0.004 4.637 4.640 0.003 0.000 0.216 192 D C 2.015 178.358 176.300 0.072 0.000 0.970 192 D CA 1.116 55.139 54.000 0.039 0.000 0.889 192 D CB 0.095 40.903 40.800 0.013 0.000 0.912 192 D HN 0.608 nan 8.370 nan 0.000 0.524 193 I N -4.264 116.382 120.570 0.126 0.000 4.433 193 I HA 0.170 4.342 4.170 0.003 0.000 0.322 193 I C 0.397 176.643 176.117 0.213 0.000 1.284 193 I CA -0.542 60.873 61.300 0.191 0.000 1.269 193 I CB 0.034 38.194 38.000 0.267 0.000 1.219 193 I HN -0.315 nan 8.210 nan 0.000 0.436 194 Y N 5.316 125.611 120.300 -0.007 0.000 2.511 194 Y HA 0.171 4.723 4.550 0.003 0.000 0.332 194 Y C 1.102 176.868 175.900 -0.223 0.000 1.177 194 Y CA 0.644 58.584 58.100 -0.267 0.000 1.422 194 Y CB 0.145 38.455 38.460 -0.250 0.000 1.271 194 Y HN 0.460 nan 8.280 nan 0.000 0.550 195 T N 4.862 118.876 114.554 -0.900 0.000 2.229 195 T HA -0.150 4.202 4.350 0.003 0.000 0.536 195 T C -1.936 172.597 174.700 -0.279 0.000 0.847 195 T CA 0.063 61.785 62.100 -0.630 0.000 2.843 195 T CB -0.977 67.448 68.868 -0.739 0.000 1.698 195 T HN 0.639 nan 8.240 nan 0.000 0.408 196 P HA -0.068 nan 4.420 nan 0.000 0.217 196 P C 1.876 179.133 177.300 -0.072 0.000 1.148 196 P CA 1.616 64.669 63.100 -0.078 0.000 0.828 196 P CB -0.374 31.302 31.700 -0.039 0.000 0.783 197 G N -0.530 108.214 108.800 -0.093 0.000 2.425 197 G HA2 -0.147 3.814 3.960 0.003 0.000 0.213 197 G HA3 -0.147 3.814 3.960 0.003 0.000 0.213 197 G C 0.544 175.403 174.900 -0.068 0.000 1.201 197 G CA 0.050 45.108 45.100 -0.070 0.000 0.799 197 G HN 0.234 nan 8.290 nan 0.000 0.534 198 K N 1.296 121.639 120.400 -0.096 0.000 2.339 198 K HA 0.504 4.826 4.320 0.003 0.000 0.286 198 K C -0.091 176.478 176.600 -0.051 0.000 1.050 198 K CA -0.333 55.911 56.287 -0.071 0.000 0.956 198 K CB 0.761 33.208 32.500 -0.088 0.000 0.990 198 K HN 0.183 nan 8.250 nan 0.000 0.475 199 A N 2.679 125.488 122.820 -0.018 0.000 2.256 199 A HA 0.622 4.943 4.320 0.003 0.000 0.318 199 A C 0.980 178.581 177.584 0.028 0.000 1.103 199 A CA 0.112 52.151 52.037 0.003 0.000 0.860 199 A CB 0.702 19.704 19.000 0.003 0.000 1.182 199 A HN 1.012 nan 8.150 nan 0.000 0.501 200 G N -0.008 108.818 108.800 0.044 0.000 2.234 200 G HA2 -0.245 3.716 3.960 0.003 0.000 0.260 200 G HA3 -0.245 3.716 3.960 0.003 0.000 0.260 200 G C 0.061 175.033 174.900 0.119 0.000 0.987 200 G CA 0.871 46.011 45.100 0.067 0.000 0.625 200 G HN 1.359 nan 8.290 nan 0.000 0.532 201 D N 0.522 121.007 120.400 0.140 0.000 2.387 201 D HA 0.842 5.483 4.640 0.003 0.000 0.255 201 D C 0.272 176.699 176.300 0.211 0.000 1.081 201 D CA 0.112 54.256 54.000 0.240 0.000 0.994 201 D CB 1.591 42.550 40.800 0.265 0.000 1.127 201 D HN 1.296 nan 8.370 nan 0.000 0.513 202 A N -0.370 122.497 122.820 0.077 0.000 2.568 202 A HA 0.417 4.739 4.320 0.003 0.000 0.291 202 A C 0.209 177.319 177.584 -0.790 0.000 1.159 202 A CA -0.637 51.299 52.037 -0.167 0.000 0.679 202 A CB 0.554 19.521 19.000 -0.055 0.000 1.285 202 A HN 0.416 nan 8.150 nan 0.000 0.428 203 L N 0.187 120.991 121.223 -0.698 0.000 2.027 203 L HA 0.143 4.485 4.340 0.003 0.000 0.206 203 L C 1.240 177.720 176.870 -0.651 0.000 1.074 203 L CA 2.435 56.808 54.840 -0.777 0.000 0.745 203 L CB -0.520 41.312 42.059 -0.378 0.000 0.898 203 L HN 0.843 nan 8.230 nan 0.000 0.433 204 R N -2.847 117.408 120.500 -0.408 0.000 2.712 204 R HA 0.494 4.836 4.340 0.003 0.000 0.272 204 R C -1.061 175.304 176.300 0.109 0.000 1.032 204 R CA -0.563 55.459 56.100 -0.130 0.000 0.874 204 R CB 1.052 31.346 30.300 -0.009 0.000 1.256 204 R HN -0.158 nan 8.270 nan 0.000 0.468 205 S N 0.755 116.626 115.700 0.286 0.000 2.473 205 S HA 0.383 4.855 4.470 0.003 0.000 0.307 205 S C 0.549 175.200 174.600 0.086 0.000 1.094 205 S CA -0.880 57.441 58.200 0.201 0.000 1.070 205 S CB 1.328 64.637 63.200 0.182 0.000 1.019 205 S HN 0.743 nan 8.310 nan 0.000 0.480 206 M N 3.011 122.660 119.600 0.081 0.000 2.394 206 M HA 0.004 4.486 4.480 0.003 0.000 0.266 206 M C 2.259 178.393 176.300 -0.278 0.000 1.098 206 M CA 0.814 56.138 55.300 0.040 0.000 1.149 206 M CB -0.308 32.473 32.600 0.301 0.000 1.369 206 M HN 0.820 nan 8.290 nan 0.000 0.450 207 S N -0.518 114.903 115.700 -0.466 0.000 2.368 207 S HA -0.092 4.380 4.470 0.003 0.000 0.224 207 S C 0.725 174.966 174.600 -0.599 0.000 1.029 207 S CA 1.053 58.576 58.200 -1.128 0.000 0.988 207 S CB -0.103 62.642 63.200 -0.758 0.000 0.838 207 S HN 0.372 nan 8.310 nan 0.000 0.462 208 D N 1.182 121.412 120.400 -0.284 0.000 2.429 208 D HA 0.448 5.089 4.640 0.003 0.000 0.255 208 D C -2.432 173.822 176.300 -0.077 0.000 1.257 208 D CA -2.280 51.623 54.000 -0.161 0.000 0.890 208 D CB 1.488 42.204 40.800 -0.139 0.000 1.267 208 D HN -0.076 nan 8.370 nan 0.000 0.521 209 P HA -0.164 nan 4.420 nan 0.000 0.216 209 P C 1.404 178.732 177.300 0.047 0.000 1.153 209 P CA 1.713 64.838 63.100 0.042 0.000 0.858 209 P CB 0.112 31.843 31.700 0.053 0.000 0.789 210 T N -2.877 111.695 114.554 0.029 0.000 3.025 210 T HA -0.146 4.206 4.350 0.003 0.000 0.270 210 T C 1.709 176.374 174.700 -0.058 0.000 1.126 210 T CA 1.002 63.114 62.100 0.020 0.000 1.105 210 T CB -0.728 68.166 68.868 0.043 0.000 0.884 210 T HN 0.140 nan 8.240 nan 0.000 0.522 211 K N 0.153 120.456 120.400 -0.160 0.000 2.209 211 K HA -0.098 4.224 4.320 0.003 0.000 0.204 211 K C 0.408 176.677 176.600 -0.553 0.000 1.048 211 K CA 1.124 57.177 56.287 -0.390 0.000 0.940 211 K CB -0.112 32.060 32.500 -0.547 0.000 0.729 211 K HN 0.544 nan 8.250 nan 0.000 0.451 212 Y N -0.750 119.552 120.300 0.003 0.000 2.706 212 Y HA 0.307 4.858 4.550 0.002 0.000 0.255 212 Y C 0.713 176.615 175.900 0.003 0.000 1.163 212 Y CA -0.262 57.837 58.100 -0.002 0.000 1.174 212 Y CB 1.196 39.643 38.460 -0.022 0.000 1.200 212 Y HN 0.189 nan 8.280 nan 0.000 0.544 213 G N 0.354 109.207 108.800 0.089 0.000 2.160 213 G HA2 -0.235 3.726 3.960 0.003 0.000 0.244 213 G HA3 -0.235 3.726 3.960 0.003 0.000 0.244 213 G C -0.515 174.433 174.900 0.081 0.000 1.022 213 G CA 0.008 45.152 45.100 0.074 0.000 0.741 213 G HN 0.251 nan 8.290 nan 0.000 0.508 214 D N 0.359 120.817 120.400 0.095 0.000 2.163 214 D HA 0.491 5.133 4.640 0.003 0.000 0.248 214 D C -2.366 173.997 176.300 0.105 0.000 1.035 214 D CA -1.564 52.495 54.000 0.098 0.000 0.872 214 D CB 1.556 42.422 40.800 0.109 0.000 1.183 214 D HN -0.008 nan 8.370 nan 0.000 0.445 215 P HA 0.056 nan 4.420 nan 0.000 0.264 215 P C 0.092 177.482 177.300 0.149 0.000 1.193 215 P CA 0.027 63.209 63.100 0.137 0.000 0.763 215 P CB 0.474 32.256 31.700 0.136 0.000 0.810 216 D N 1.141 121.659 120.400 0.196 0.000 2.501 216 D HA 0.066 4.708 4.640 0.003 0.000 0.224 216 D C -0.231 176.256 176.300 0.311 0.000 1.202 216 D CA 0.158 54.293 54.000 0.225 0.000 0.829 216 D CB -0.205 40.758 40.800 0.273 0.000 1.023 216 D HN 0.371 nan 8.370 nan 0.000 0.499 217 H N -0.680 118.444 119.070 0.091 0.000 3.140 217 H HA 0.007 4.565 4.556 0.004 0.000 0.336 217 H C -0.686 174.686 175.328 0.074 0.000 1.142 217 H CA -0.521 55.500 56.048 -0.045 0.000 1.308 217 H CB 1.006 30.533 29.762 -0.392 0.000 1.970 217 H HN -0.187 nan 8.280 nan 0.000 0.521 218 Y N 3.544 123.644 120.300 -0.334 0.000 2.181 218 Y HA -0.337 4.216 4.550 0.004 0.000 0.284 218 Y C 2.512 178.432 175.900 0.033 0.000 1.179 218 Y CA 2.889 60.935 58.100 -0.090 0.000 1.179 218 Y CB -0.007 38.377 38.460 -0.127 0.000 0.973 218 Y HN 0.625 nan 8.280 nan 0.000 0.519 219 S N -0.590 115.235 115.700 0.208 0.000 2.400 219 S HA -0.218 4.254 4.470 0.003 0.000 0.232 219 S C 1.524 176.167 174.600 0.070 0.000 1.025 219 S CA 1.552 59.857 58.200 0.175 0.000 0.993 219 S CB -0.455 62.932 63.200 0.311 0.000 0.808 219 S HN 0.509 nan 8.310 nan 0.000 0.478 220 K N 1.856 122.326 120.400 0.117 0.000 2.520 220 K HA 0.164 4.485 4.320 0.003 0.000 0.205 220 K C 0.492 177.120 176.600 0.048 0.000 1.035 220 K CA -0.319 56.021 56.287 0.088 0.000 1.188 220 K CB 0.108 32.693 32.500 0.141 0.000 0.894 220 K HN 0.587 nan 8.250 nan 0.000 0.497 221 R N 0.046 120.516 120.500 -0.050 0.000 2.641 221 R HA 0.048 4.389 4.340 0.003 0.000 0.269 221 R C -0.647 175.646 176.300 -0.011 0.000 1.074 221 R CA -0.591 55.473 56.100 -0.061 0.000 1.133 221 R CB 0.221 30.359 30.300 -0.270 0.000 1.029 221 R HN -0.027 nan 8.270 nan 0.000 0.488 222 Y N 1.715 121.974 120.300 -0.069 0.000 2.436 222 Y HA 0.095 4.646 4.550 0.002 0.000 0.343 222 Y C -0.088 175.764 175.900 -0.080 0.000 1.008 222 Y CA 0.152 58.221 58.100 -0.051 0.000 1.241 222 Y CB 1.177 39.627 38.460 -0.016 0.000 1.153 222 Y HN 0.762 nan 8.280 nan 0.000 0.521 223 T N 5.614 119.812 114.554 -0.593 0.000 3.326 223 T HA 0.600 4.951 4.350 0.003 0.000 0.274 223 T C -0.142 174.154 174.700 -0.674 0.000 1.608 223 T CA 0.101 61.893 62.100 -0.513 0.000 1.433 223 T CB -1.292 67.400 68.868 -0.294 0.000 1.034 223 T HN 0.957 nan 8.240 nan 0.000 0.694 224 G N 0.053 108.230 108.800 -1.039 0.000 2.725 224 G HA2 0.478 4.440 3.960 0.003 0.000 0.288 224 G HA3 0.478 4.440 3.960 0.003 0.000 0.288 224 G C 0.583 175.383 174.900 -0.167 0.000 1.399 224 G CA -0.617 44.104 45.100 -0.631 0.000 0.859 224 G HN 0.240 nan 8.290 nan 0.000 0.479 225 S N -0.435 115.260 115.700 -0.008 0.000 2.428 225 S HA 0.027 4.498 4.470 0.003 0.000 0.230 225 S C 1.694 176.386 174.600 0.153 0.000 1.014 225 S CA 0.748 58.985 58.200 0.062 0.000 0.957 225 S CB -0.087 63.138 63.200 0.041 0.000 0.784 225 S HN 0.677 nan 8.310 nan 0.000 0.499 226 S N 1.480 117.334 115.700 0.257 0.000 2.563 226 S HA 0.048 4.520 4.470 0.003 0.000 0.284 226 S C 0.329 175.045 174.600 0.194 0.000 1.331 226 S CA -0.006 58.322 58.200 0.214 0.000 1.047 226 S CB -0.050 63.262 63.200 0.188 0.000 0.859 226 S HN 0.434 nan 8.310 nan 0.000 0.514 227 D N 2.121 122.591 120.400 0.115 0.000 2.708 227 D HA -0.207 4.435 4.640 0.003 0.000 0.236 227 D C -0.151 176.233 176.300 0.141 0.000 1.146 227 D CA 1.281 55.359 54.000 0.130 0.000 0.662 227 D CB -1.885 38.969 40.800 0.091 0.000 1.059 227 D HN 0.734 nan 8.370 nan 0.000 0.428 228 N N -1.185 117.591 118.700 0.127 0.000 2.735 228 N HA -0.169 4.573 4.740 0.003 0.000 0.248 228 N C 0.866 176.406 175.510 0.051 0.000 1.083 228 N CA 1.917 55.022 53.050 0.091 0.000 0.703 228 N CB -1.545 37.006 38.487 0.107 0.000 1.005 228 N HN 1.200 nan 8.380 nan 0.000 0.550 229 G N -1.535 107.327 108.800 0.102 0.000 2.165 229 G HA2 0.111 4.072 3.960 0.003 0.000 0.226 229 G HA3 0.111 4.072 3.960 0.003 0.000 0.226 229 G C 0.859 175.860 174.900 0.168 0.000 1.035 229 G CA 0.701 45.856 45.100 0.091 0.000 0.744 229 G HN 1.528 nan 8.290 nan 0.000 0.501 230 G N -2.155 106.813 108.800 0.281 0.000 2.198 230 G HA2 -0.153 3.809 3.960 0.003 0.000 0.260 230 G HA3 -0.153 3.809 3.960 0.003 0.000 0.260 230 G C 1.495 176.443 174.900 0.080 0.000 1.025 230 G CA 0.997 46.234 45.100 0.229 0.000 0.769 230 G HN 1.525 nan 8.290 nan 0.000 0.507 231 V N -0.406 119.502 119.914 -0.011 0.000 2.277 231 V HA -0.320 3.801 4.120 0.003 0.000 0.253 231 V C 2.371 178.359 176.094 -0.177 0.000 1.067 231 V CA 3.033 65.219 62.300 -0.191 0.000 1.047 231 V CB -0.539 30.979 31.823 -0.509 0.000 0.649 231 V HN 0.725 nan 8.190 nan 0.000 0.447 232 H N -1.868 117.205 119.070 0.005 0.000 2.551 232 H HA 0.016 4.574 4.556 0.004 0.000 0.266 232 H C 2.148 177.499 175.328 0.039 0.000 0.977 232 H CA 1.267 57.344 56.048 0.048 0.000 1.163 232 H CB 0.204 29.998 29.762 0.054 0.000 1.381 232 H HN 0.375 nan 8.280 nan 0.000 0.581 233 T N -0.846 113.776 114.554 0.113 0.000 3.056 233 T HA -0.022 4.329 4.350 0.003 0.000 0.241 233 T C 1.650 176.418 174.700 0.114 0.000 1.006 233 T CA 0.257 62.408 62.100 0.085 0.000 1.115 233 T CB 0.065 68.938 68.868 0.009 0.000 0.939 233 T HN 0.212 nan 8.240 nan 0.000 0.462 234 N N 2.022 120.801 118.700 0.132 0.000 2.520 234 N HA -0.034 4.707 4.740 0.003 0.000 0.185 234 N C 1.926 177.590 175.510 0.257 0.000 1.068 234 N CA 1.127 54.293 53.050 0.194 0.000 0.911 234 N CB -0.321 38.263 38.487 0.163 0.000 0.961 234 N HN 0.597 nan 8.380 nan 0.000 0.446 235 S N -0.946 114.856 115.700 0.170 0.000 2.474 235 S HA -0.012 4.459 4.470 0.003 0.000 0.235 235 S C 2.075 176.725 174.600 0.084 0.000 0.997 235 S CA 0.804 59.080 58.200 0.127 0.000 0.949 235 S CB -0.677 62.574 63.200 0.086 0.000 0.766 235 S HN 0.321 nan 8.310 nan 0.000 0.517 236 G N 2.145 111.006 108.800 0.102 0.000 2.432 236 G HA2 -0.064 3.898 3.960 0.003 0.000 0.219 236 G HA3 -0.064 3.898 3.960 0.003 0.000 0.219 236 G C 1.305 176.233 174.900 0.046 0.000 1.135 236 G CA 0.877 46.022 45.100 0.075 0.000 0.767 236 G HN 0.574 nan 8.290 nan 0.000 0.550 237 I N 0.834 121.453 120.570 0.081 0.000 2.099 237 I HA -0.165 4.006 4.170 0.003 0.000 0.239 237 I C 2.547 178.594 176.117 -0.117 0.000 1.066 237 I CA 0.816 62.143 61.300 0.045 0.000 1.324 237 I CB -0.198 37.929 38.000 0.213 0.000 1.037 237 I HN 0.059 nan 8.210 nan 0.000 0.401 238 I N 0.820 121.255 120.570 -0.226 0.000 2.315 238 I HA -0.227 3.945 4.170 0.003 0.000 0.248 238 I C 2.180 178.186 176.117 -0.185 0.000 1.117 238 I CA 1.448 62.570 61.300 -0.297 0.000 1.404 238 I CB -1.650 36.137 38.000 -0.355 0.000 1.071 238 I HN 0.320 nan 8.210 nan 0.000 0.419 239 N N 1.421 120.060 118.700 -0.102 0.000 2.104 239 N HA -0.221 4.521 4.740 0.003 0.000 0.190 239 N C 1.833 177.306 175.510 -0.061 0.000 1.024 239 N CA 1.250 54.274 53.050 -0.045 0.000 0.853 239 N CB -0.334 38.165 38.487 0.021 0.000 1.008 239 N HN 0.247 nan 8.380 nan 0.000 0.424 240 K N 1.427 121.771 120.400 -0.093 0.000 2.057 240 K HA -0.103 4.218 4.320 0.003 0.000 0.207 240 K C 1.891 178.396 176.600 -0.158 0.000 1.049 240 K CA 1.144 57.348 56.287 -0.138 0.000 0.931 240 K CB -0.448 31.955 32.500 -0.161 0.000 0.714 240 K HN 0.104 nan 8.250 nan 0.000 0.440 241 Q N 0.330 120.004 119.800 -0.209 0.000 2.061 241 Q HA -0.155 4.187 4.340 0.003 0.000 0.204 241 Q C 1.887 177.735 176.000 -0.254 0.000 0.984 241 Q CA 2.204 57.820 55.803 -0.311 0.000 0.846 241 Q CB -0.451 27.961 28.738 -0.544 0.000 0.902 241 Q HN 0.357 nan 8.270 nan 0.000 0.421 242 A N 0.061 122.781 122.820 -0.168 0.000 1.908 242 A HA -0.223 4.099 4.320 0.003 0.000 0.218 242 A C 2.032 179.488 177.584 -0.214 0.000 1.181 242 A CA 1.558 53.546 52.037 -0.081 0.000 0.627 242 A CB -1.178 17.805 19.000 -0.028 0.000 0.818 242 A HN 0.613 nan 8.150 nan 0.000 0.445 243 Y N 0.566 120.595 120.300 -0.452 0.000 2.145 243 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 243 Y C 1.994 177.552 175.900 -0.570 0.000 1.145 243 Y CA 1.953 59.569 58.100 -0.805 0.000 1.148 243 Y CB -0.318 37.736 38.460 -0.676 0.000 0.981 243 Y HN 0.222 nan 8.280 nan 0.000 0.507 244 L N -0.768 120.263 121.223 -0.320 0.000 2.046 244 L HA -0.220 4.121 4.340 0.003 0.000 0.208 244 L C 2.415 179.106 176.870 -0.299 0.000 1.077 244 L CA 1.167 55.827 54.840 -0.299 0.000 0.747 244 L CB -0.784 41.176 42.059 -0.164 0.000 0.896 244 L HN 0.320 nan 8.230 nan 0.000 0.432 245 L N 0.028 121.100 121.223 -0.251 0.000 2.083 245 L HA -0.143 4.199 4.340 0.003 0.000 0.209 245 L C 2.483 179.232 176.870 -0.201 0.000 1.083 245 L CA 2.017 56.748 54.840 -0.183 0.000 0.752 245 L CB -0.658 41.329 42.059 -0.120 0.000 0.899 245 L HN 0.152 nan 8.230 nan 0.000 0.433 246 A N -0.681 121.969 122.820 -0.284 0.000 1.861 246 A HA -0.077 4.244 4.320 0.003 0.000 0.212 246 A C 2.006 179.398 177.584 -0.320 0.000 1.199 246 A CA 1.446 53.329 52.037 -0.256 0.000 0.613 246 A CB -0.480 18.392 19.000 -0.214 0.000 0.846 246 A HN 0.589 nan 8.150 nan 0.000 0.446 247 N N -0.592 117.774 118.700 -0.556 0.000 2.409 247 N HA 0.236 4.977 4.740 0.003 0.000 0.174 247 N C 0.893 176.179 175.510 -0.373 0.000 1.037 247 N CA 0.902 53.646 53.050 -0.509 0.000 0.898 247 N CB 0.312 38.289 38.487 -0.849 0.000 1.010 247 N HN 0.651 nan 8.380 nan 0.000 0.445 248 G N -0.021 108.557 108.800 -0.369 0.000 2.758 248 G HA2 0.226 4.188 3.960 0.003 0.000 0.686 248 G HA3 0.226 4.188 3.960 0.003 0.000 0.686 248 G C -0.217 174.575 174.900 -0.180 0.000 1.389 248 G CA -0.507 44.462 45.100 -0.220 0.000 0.845 248 G HN 0.645 nan 8.290 nan 0.000 0.572 249 G N -1.360 107.387 108.800 -0.088 0.000 2.336 249 G HA2 0.683 4.645 3.960 0.003 0.000 0.300 249 G HA3 0.683 4.645 3.960 0.003 0.000 0.300 249 G C -0.741 174.174 174.900 0.026 0.000 1.375 249 G CA 0.505 45.590 45.100 -0.025 0.000 0.885 249 G HN 1.569 nan 8.290 nan 0.000 0.599 250 T N 0.793 115.384 114.554 0.062 0.000 2.794 250 T HA 0.682 5.034 4.350 0.003 0.000 0.280 250 T C -0.704 174.108 174.700 0.187 0.000 0.987 250 T CA -0.261 61.894 62.100 0.092 0.000 0.993 250 T CB 0.960 69.859 68.868 0.052 0.000 0.939 250 T HN 0.646 nan 8.240 nan 0.000 0.449 251 H N 2.353 121.477 119.070 0.088 0.000 3.083 251 H HA 0.156 4.713 4.556 0.002 0.000 0.339 251 H C -0.926 174.576 175.328 0.290 0.000 1.020 251 H CA -0.724 55.429 56.048 0.174 0.000 1.360 251 H CB 0.660 30.545 29.762 0.205 0.000 1.811 251 H HN 0.733 nan 8.280 nan 0.000 0.493 252 Y N 3.235 123.385 120.300 -0.250 0.000 3.234 252 Y HA -0.313 4.239 4.550 0.004 0.000 0.207 252 Y C 1.524 177.385 175.900 -0.064 0.000 1.316 252 Y CA 2.021 59.999 58.100 -0.203 0.000 1.309 252 Y CB -1.550 36.769 38.460 -0.234 0.000 1.408 252 Y HN 1.101 nan 8.280 nan 0.000 0.544 253 G N -2.382 106.442 108.800 0.039 0.000 2.550 253 G HA2 -0.363 3.598 3.960 0.003 0.000 0.233 253 G HA3 -0.363 3.598 3.960 0.003 0.000 0.233 253 G C 0.171 175.110 174.900 0.066 0.000 1.170 253 G CA -0.094 45.032 45.100 0.043 0.000 0.693 253 G HN 0.738 nan 8.290 nan 0.000 0.512 254 V N 2.452 122.428 119.914 0.104 0.000 2.585 254 V HA 0.457 4.579 4.120 0.003 0.000 0.296 254 V C 0.631 176.775 176.094 0.084 0.000 1.035 254 V CA 1.028 63.383 62.300 0.093 0.000 1.084 254 V CB 1.276 33.166 31.823 0.113 0.000 0.953 254 V HN 0.398 nan 8.190 nan 0.000 0.483 255 T N 5.170 119.754 114.554 0.050 0.000 2.788 255 T HA 0.463 4.814 4.350 0.003 0.000 0.296 255 T C -0.195 174.512 174.700 0.012 0.000 1.009 255 T CA -0.309 61.810 62.100 0.032 0.000 0.949 255 T CB 1.117 69.996 68.868 0.018 0.000 0.946 255 T HN 0.378 nan 8.240 nan 0.000 0.453 256 V N 3.537 123.450 119.914 -0.001 0.000 2.539 256 V HA 0.438 4.560 4.120 0.003 0.000 0.292 256 V C 0.636 176.697 176.094 -0.055 0.000 1.045 256 V CA -0.677 61.605 62.300 -0.031 0.000 0.945 256 V CB 1.696 33.488 31.823 -0.053 0.000 0.993 256 V HN 0.829 nan 8.190 nan 0.000 0.464 257 T N 3.364 117.882 114.554 -0.061 0.000 2.756 257 T HA 0.454 4.806 4.350 0.003 0.000 0.290 257 T C 0.527 175.167 174.700 -0.099 0.000 0.985 257 T CA -0.195 61.862 62.100 -0.072 0.000 0.955 257 T CB 1.061 69.894 68.868 -0.057 0.000 0.930 257 T HN 1.010 nan 8.240 nan 0.000 0.451 258 G N 2.081 110.806 108.800 -0.125 0.000 2.380 258 G HA2 0.346 4.307 3.960 0.003 0.000 0.242 258 G HA3 0.346 4.307 3.960 0.003 0.000 0.242 258 G C 0.972 175.795 174.900 -0.128 0.000 1.298 258 G CA -0.487 44.521 45.100 -0.154 0.000 0.878 258 G HN 0.932 nan 8.290 nan 0.000 0.542 259 I N 0.271 120.762 120.570 -0.132 0.000 3.956 259 I HA 0.519 4.691 4.170 0.003 0.000 0.333 259 I C 0.817 176.864 176.117 -0.117 0.000 1.302 259 I CA 0.081 61.301 61.300 -0.135 0.000 1.122 259 I CB -0.321 37.580 38.000 -0.167 0.000 1.013 259 I HN 0.862 nan 8.210 nan 0.000 0.405 260 G N 3.019 111.757 108.800 -0.103 0.000 2.712 260 G HA2 -0.219 3.743 3.960 0.003 0.000 0.686 260 G HA3 -0.219 3.743 3.960 0.003 0.000 0.686 260 G C 0.273 175.145 174.900 -0.048 0.000 1.181 260 G CA -0.087 44.967 45.100 -0.077 0.000 0.762 260 G HN 0.586 nan 8.290 nan 0.000 0.641 261 K N -0.103 120.269 120.400 -0.048 0.000 2.147 261 K HA -0.074 4.248 4.320 0.003 0.000 0.205 261 K C 1.411 178.024 176.600 0.022 0.000 1.049 261 K CA 1.859 58.134 56.287 -0.020 0.000 0.936 261 K CB -0.014 32.383 32.500 -0.172 0.000 0.722 261 K HN 0.470 nan 8.250 nan 0.000 0.446 262 D N 1.798 122.209 120.400 0.019 0.000 2.097 262 D HA -0.130 4.511 4.640 0.003 0.000 0.195 262 D C 1.781 178.154 176.300 0.122 0.000 0.989 262 D CA 1.323 55.361 54.000 0.063 0.000 0.827 262 D CB -0.004 40.816 40.800 0.033 0.000 0.966 262 D HN 0.366 nan 8.370 nan 0.000 0.456 263 K N 0.339 120.796 120.400 0.094 0.000 2.097 263 K HA -0.110 4.212 4.320 0.003 0.000 0.205 263 K C 2.182 178.892 176.600 0.183 0.000 1.050 263 K CA 0.236 56.614 56.287 0.151 0.000 0.938 263 K CB -0.161 32.326 32.500 -0.021 0.000 0.718 263 K HN 0.012 nan 8.250 nan 0.000 0.442 264 L N 1.175 122.475 121.223 0.127 0.000 1.989 264 L HA -0.131 4.210 4.340 0.003 0.000 0.211 264 L C 2.175 179.193 176.870 0.246 0.000 1.071 264 L CA 2.275 57.211 54.840 0.158 0.000 0.749 264 L CB -1.163 40.970 42.059 0.123 0.000 0.890 264 L HN 0.194 nan 8.230 nan 0.000 0.431 265 G N -1.200 107.753 108.800 0.254 0.000 2.440 265 G HA2 -0.286 3.676 3.960 0.003 0.000 0.218 265 G HA3 -0.286 3.676 3.960 0.003 0.000 0.218 265 G C 1.602 176.901 174.900 0.665 0.000 1.154 265 G CA 1.096 46.471 45.100 0.457 0.000 0.767 265 G HN 0.718 nan 8.290 nan 0.000 0.552 266 A N 0.860 124.000 122.820 0.533 0.000 1.883 266 A HA -0.018 4.304 4.320 0.003 0.000 0.217 266 A C 2.429 180.225 177.584 0.354 0.000 1.186 266 A CA 1.491 53.833 52.037 0.509 0.000 0.624 266 A CB -0.414 18.805 19.000 0.365 0.000 0.822 266 A HN 0.389 nan 8.150 nan 0.000 0.444 267 I N -2.313 118.423 120.570 0.276 0.000 2.142 267 I HA -0.282 3.890 4.170 0.003 0.000 0.240 267 I C 2.458 178.610 176.117 0.058 0.000 1.078 267 I CA 1.658 63.035 61.300 0.128 0.000 1.343 267 I CB -0.499 37.536 38.000 0.059 0.000 1.046 267 I HN 0.365 nan 8.210 nan 0.000 0.405 268 Y N -0.381 120.046 120.300 0.211 0.000 2.242 268 Y HA -0.278 4.274 4.550 0.004 0.000 0.291 268 Y C 2.502 178.543 175.900 0.235 0.000 1.137 268 Y CA 1.520 59.754 58.100 0.223 0.000 1.181 268 Y CB -0.702 37.897 38.460 0.232 0.000 0.989 268 Y HN 0.149 nan 8.280 nan 0.000 0.527 269 Y N 0.706 121.204 120.300 0.330 0.000 2.145 269 Y HA -0.253 4.301 4.550 0.005 0.000 0.286 269 Y C 2.758 178.558 175.900 -0.166 0.000 1.145 269 Y CA 2.027 60.072 58.100 -0.091 0.000 1.148 269 Y CB -0.427 37.598 38.460 -0.725 0.000 0.981 269 Y HN -0.017 nan 8.280 nan 0.000 0.507 270 R N 0.137 120.592 120.500 -0.076 0.000 2.073 270 R HA -0.159 4.182 4.340 0.003 0.000 0.234 270 R C 2.352 178.512 176.300 -0.233 0.000 1.134 270 R CA 1.410 57.413 56.100 -0.162 0.000 0.952 270 R CB -0.598 29.702 30.300 0.000 0.000 0.850 270 R HN 0.425 nan 8.270 nan 0.000 0.433 271 A N 0.887 123.564 122.820 -0.238 0.000 1.902 271 A HA -0.204 4.117 4.320 0.003 0.000 0.217 271 A C 1.976 179.012 177.584 -0.913 0.000 1.181 271 A CA 1.678 53.403 52.037 -0.520 0.000 0.623 271 A CB -0.875 17.643 19.000 -0.803 0.000 0.818 271 A HN 0.591 nan 8.150 nan 0.000 0.443 272 N N -0.768 117.543 118.700 -0.647 0.000 2.331 272 N HA -0.131 4.610 4.740 0.003 0.000 0.180 272 N C 1.610 176.946 175.510 -0.289 0.000 1.019 272 N CA 1.787 54.640 53.050 -0.329 0.000 0.881 272 N CB 0.052 38.531 38.487 -0.013 0.000 0.972 272 N HN 0.638 nan 8.380 nan 0.000 0.435 273 T N -2.970 111.314 114.554 -0.449 0.000 3.037 273 T HA 0.158 4.510 4.350 0.003 0.000 0.252 273 T C 1.276 175.753 174.700 -0.370 0.000 1.073 273 T CA 0.204 62.039 62.100 -0.441 0.000 1.091 273 T CB 0.463 68.925 68.868 -0.677 0.000 0.935 273 T HN 0.026 nan 8.240 nan 0.000 0.488 274 Q N -1.011 118.525 119.800 -0.440 0.000 2.140 274 Q HA 0.318 4.659 4.340 0.003 0.000 0.227 274 Q C -0.051 175.454 176.000 -0.826 0.000 0.798 274 Q CA 0.104 55.544 55.803 -0.605 0.000 0.987 274 Q CB 0.730 29.023 28.738 -0.742 0.000 1.161 274 Q HN 0.609 nan 8.270 nan 0.000 0.480 275 Y N -1.536 118.666 120.300 -0.163 0.000 2.965 275 Y HA 0.195 4.740 4.550 -0.007 0.000 0.242 275 Y C 0.455 176.426 175.900 0.119 0.000 1.078 275 Y CA -0.898 57.164 58.100 -0.063 0.000 1.288 275 Y CB 0.209 38.601 38.460 -0.113 0.000 1.459 275 Y HN -0.122 nan 8.280 nan 0.000 0.438 276 F N 2.626 122.661 119.950 0.142 0.000 2.602 276 F HA 0.301 4.827 4.527 -0.002 0.000 0.367 276 F C 1.095 176.928 175.800 0.055 0.000 1.126 276 F CA -0.453 57.606 58.000 0.098 0.000 1.321 276 F CB -0.190 38.874 39.000 0.106 0.000 1.094 276 F HN -0.005 nan 8.300 nan 0.000 0.594 277 T N -0.779 113.921 114.554 0.243 0.000 2.841 277 T HA 0.309 4.660 4.350 0.003 0.000 0.276 277 T C 0.817 175.578 174.700 0.102 0.000 1.003 277 T CA -0.777 61.401 62.100 0.132 0.000 0.995 277 T CB 1.279 70.202 68.868 0.092 0.000 1.260 277 T HN 0.526 nan 8.240 nan 0.000 0.581 278 Q N 0.521 120.364 119.800 0.071 0.000 2.096 278 Q HA -0.076 4.266 4.340 0.003 0.000 0.204 278 Q C 1.918 177.946 176.000 0.046 0.000 0.982 278 Q CA 1.821 57.660 55.803 0.060 0.000 0.850 278 Q CB -0.263 28.503 28.738 0.048 0.000 0.901 278 Q HN 0.831 nan 8.270 nan 0.000 0.422 279 S N -0.303 115.417 115.700 0.033 0.000 2.622 279 S HA 0.115 4.587 4.470 0.003 0.000 0.236 279 S C 0.272 174.872 174.600 -0.000 0.000 0.956 279 S CA -0.538 57.671 58.200 0.015 0.000 0.971 279 S CB 0.120 63.326 63.200 0.011 0.000 0.782 279 S HN 0.011 nan 8.310 nan 0.000 0.468 280 T N 4.444 118.994 114.554 -0.006 0.000 2.866 280 T HA 0.219 4.571 4.350 0.003 0.000 0.293 280 T C 0.841 175.510 174.700 -0.052 0.000 1.005 280 T CA 0.542 62.608 62.100 -0.057 0.000 1.162 280 T CB 0.355 69.118 68.868 -0.175 0.000 0.968 280 T HN 0.678 nan 8.240 nan 0.000 0.530 281 T N 0.597 115.130 114.554 -0.035 0.000 2.884 281 T HA 0.477 4.829 4.350 0.003 0.000 0.277 281 T C 1.054 175.834 174.700 0.134 0.000 0.976 281 T CA -0.950 61.155 62.100 0.009 0.000 0.956 281 T CB 0.531 69.383 68.868 -0.027 0.000 1.113 281 T HN 0.204 nan 8.240 nan 0.000 0.554 282 F N 1.304 121.211 119.950 -0.072 0.000 2.102 282 F HA -0.050 4.478 4.527 0.001 0.000 0.298 282 F C 3.152 178.859 175.800 -0.156 0.000 1.105 282 F CA 1.370 59.329 58.000 -0.069 0.000 1.239 282 F CB -1.583 37.406 39.000 -0.019 0.000 0.991 282 F HN 0.745 nan 8.300 nan 0.000 0.474 283 S N -0.317 115.384 115.700 0.002 0.000 2.382 283 S HA -0.240 4.231 4.470 0.003 0.000 0.228 283 S C 1.798 176.309 174.600 -0.149 0.000 1.027 283 S CA 1.174 59.298 58.200 -0.127 0.000 0.991 283 S CB -0.885 62.238 63.200 -0.129 0.000 0.823 283 S HN 0.506 nan 8.310 nan 0.000 0.469 284 Q N 1.090 120.833 119.800 -0.094 0.000 2.167 284 Q HA 0.113 4.454 4.340 0.003 0.000 0.202 284 Q C 2.577 178.511 176.000 -0.110 0.000 0.970 284 Q CA 1.165 56.916 55.803 -0.086 0.000 0.855 284 Q CB -0.493 28.215 28.738 -0.051 0.000 0.911 284 Q HN 0.766 nan 8.270 nan 0.000 0.438 285 A N 1.406 124.117 122.820 -0.181 0.000 1.933 285 A HA -0.217 4.105 4.320 0.003 0.000 0.218 285 A C 2.030 179.505 177.584 -0.182 0.000 1.175 285 A CA 1.451 53.336 52.037 -0.253 0.000 0.628 285 A CB -0.482 18.383 19.000 -0.225 0.000 0.814 285 A HN 0.245 nan 8.150 nan 0.000 0.444 286 R N -0.264 119.908 120.500 -0.547 0.000 2.073 286 R HA -0.108 4.233 4.340 0.003 0.000 0.234 286 R C 2.317 178.291 176.300 -0.544 0.000 1.134 286 R CA 1.565 56.975 56.100 -1.150 0.000 0.952 286 R CB -0.493 29.155 30.300 -1.086 0.000 0.850 286 R HN 0.404 nan 8.270 nan 0.000 0.433 287 A N 0.410 123.043 122.820 -0.312 0.000 1.873 287 A HA -0.135 4.187 4.320 0.003 0.000 0.218 287 A C 2.426 179.894 177.584 -0.194 0.000 1.193 287 A CA 1.979 53.891 52.037 -0.209 0.000 0.629 287 A CB -1.536 17.380 19.000 -0.139 0.000 0.826 287 A HN 0.615 nan 8.150 nan 0.000 0.447 288 G N -0.855 107.908 108.800 -0.061 0.000 2.418 288 G HA2 0.012 3.974 3.960 0.003 0.000 0.217 288 G HA3 0.012 3.974 3.960 0.003 0.000 0.217 288 G C 1.740 176.534 174.900 -0.177 0.000 1.158 288 G CA 1.537 46.590 45.100 -0.077 0.000 0.771 288 G HN 0.866 nan 8.290 nan 0.000 0.545 289 A N 0.071 122.858 122.820 -0.054 0.000 1.902 289 A HA 0.093 4.415 4.320 0.003 0.000 0.217 289 A C 2.605 180.111 177.584 -0.131 0.000 1.181 289 A CA 1.794 53.757 52.037 -0.123 0.000 0.623 289 A CB -0.568 18.410 19.000 -0.037 0.000 0.818 289 A HN 0.252 nan 8.150 nan 0.000 0.443 290 V N -0.184 119.635 119.914 -0.158 0.000 2.307 290 V HA -0.266 3.855 4.120 0.003 0.000 0.245 290 V C 2.751 178.758 176.094 -0.146 0.000 1.045 290 V CA 2.325 64.551 62.300 -0.122 0.000 1.024 290 V CB -0.738 31.001 31.823 -0.140 0.000 0.651 290 V HN 0.685 nan 8.190 nan 0.000 0.449 291 Q N 0.724 120.369 119.800 -0.259 0.000 2.096 291 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 291 Q C 2.115 177.961 176.000 -0.257 0.000 0.982 291 Q CA 2.364 57.964 55.803 -0.338 0.000 0.850 291 Q CB -0.712 27.628 28.738 -0.664 0.000 0.901 291 Q HN 0.589 nan 8.270 nan 0.000 0.422 292 A N 0.246 122.921 122.820 -0.243 0.000 1.877 292 A HA -0.048 4.273 4.320 0.003 0.000 0.216 292 A C 2.300 179.877 177.584 -0.011 0.000 1.186 292 A CA 2.057 54.079 52.037 -0.025 0.000 0.620 292 A CB -1.232 17.762 19.000 -0.009 0.000 0.822 292 A HN 0.528 nan 8.150 nan 0.000 0.443 293 A N -0.353 122.471 122.820 0.007 0.000 2.019 293 A HA 0.197 4.518 4.320 0.003 0.000 0.219 293 A C 2.428 180.073 177.584 0.101 0.000 1.164 293 A CA 1.922 54.036 52.037 0.128 0.000 0.644 293 A CB -0.832 18.251 19.000 0.138 0.000 0.805 293 A HN 1.000 nan 8.150 nan 0.000 0.449 294 A N 0.276 123.106 122.820 0.016 0.000 1.873 294 A HA -0.157 4.165 4.320 0.003 0.000 0.215 294 A C 1.777 179.353 177.584 -0.013 0.000 1.186 294 A CA 1.724 53.764 52.037 0.005 0.000 0.616 294 A CB -0.507 18.473 19.000 -0.033 0.000 0.823 294 A HN 0.465 nan 8.150 nan 0.000 0.442 295 D N 0.236 120.619 120.400 -0.029 0.000 2.097 295 D HA -0.115 4.527 4.640 0.003 0.000 0.195 295 D C 1.908 178.138 176.300 -0.117 0.000 0.989 295 D CA 1.206 55.184 54.000 -0.037 0.000 0.827 295 D CB -0.362 40.444 40.800 0.011 0.000 0.966 295 D HN 0.457 nan 8.370 nan 0.000 0.456 296 L N -0.993 120.092 121.223 -0.231 0.000 2.240 296 L HA -0.098 4.244 4.340 0.003 0.000 0.211 296 L C 1.163 177.534 176.870 -0.831 0.000 1.106 296 L CA 0.854 55.345 54.840 -0.582 0.000 0.793 296 L CB -0.048 41.504 42.059 -0.845 0.000 0.927 296 L HN 0.062 nan 8.230 nan 0.000 0.446 297 Y N -0.968 119.339 120.300 0.012 0.000 2.610 297 Y HA 0.486 5.038 4.550 0.003 0.000 0.254 297 Y C 0.882 176.782 175.900 0.001 0.000 1.110 297 Y CA -0.307 57.797 58.100 0.006 0.000 1.238 297 Y CB 0.594 39.056 38.460 0.004 0.000 1.322 297 Y HN 0.014 nan 8.280 nan 0.000 0.547 298 G N 0.738 109.587 108.800 0.082 0.000 2.907 298 G HA2 0.127 4.089 3.960 0.003 0.000 0.686 298 G HA3 0.127 4.089 3.960 0.003 0.000 0.686 298 G C 0.731 175.660 174.900 0.048 0.000 1.115 298 G CA -0.369 44.763 45.100 0.053 0.000 0.760 298 G HN 0.520 nan 8.290 nan 0.000 0.620 299 A N 1.753 124.586 122.820 0.022 0.000 1.892 299 A HA -0.097 4.224 4.320 0.003 0.000 0.218 299 A C 1.535 179.127 177.584 0.013 0.000 1.188 299 A CA 1.945 53.988 52.037 0.010 0.000 0.631 299 A CB -0.236 18.763 19.000 -0.002 0.000 0.822 299 A HN 0.929 nan 8.150 nan 0.000 0.447 300 N N 0.793 119.503 118.700 0.016 0.000 3.301 300 N HA 0.188 4.930 4.740 0.003 0.000 0.289 300 N C -0.531 174.991 175.510 0.020 0.000 1.343 300 N CA 0.551 53.609 53.050 0.013 0.000 1.136 300 N CB 0.543 39.034 38.487 0.008 0.000 1.402 300 N HN 0.543 nan 8.380 nan 0.000 0.516 301 S N -1.354 114.363 115.700 0.028 0.000 2.689 301 S HA 0.675 5.147 4.470 0.003 0.000 0.306 301 S C 1.160 175.763 174.600 0.004 0.000 1.104 301 S CA -0.719 57.498 58.200 0.029 0.000 0.973 301 S CB 2.051 65.296 63.200 0.075 0.000 1.121 301 S HN 0.186 nan 8.310 nan 0.000 0.523 302 A N 0.713 123.522 122.820 -0.019 0.000 1.930 302 A HA -0.002 4.319 4.320 0.003 0.000 0.217 302 A C 1.866 179.415 177.584 -0.058 0.000 1.175 302 A CA 1.682 53.694 52.037 -0.040 0.000 0.627 302 A CB -1.134 17.832 19.000 -0.057 0.000 0.815 302 A HN 0.877 nan 8.150 nan 0.000 0.443 303 E N -0.245 119.903 120.200 -0.087 0.000 2.017 303 E HA -0.123 4.228 4.350 0.003 0.000 0.193 303 E C 1.988 178.577 176.600 -0.018 0.000 0.997 303 E CA 1.417 57.752 56.400 -0.110 0.000 0.804 303 E CB -0.553 29.009 29.700 -0.230 0.000 0.757 303 E HN 0.293 nan 8.360 nan 0.000 0.448 304 V N 1.190 121.119 119.914 0.025 0.000 2.380 304 V HA -0.322 3.799 4.120 0.003 0.000 0.251 304 V C 2.203 178.307 176.094 0.015 0.000 1.063 304 V CA 1.871 64.189 62.300 0.029 0.000 1.055 304 V CB -0.972 30.867 31.823 0.027 0.000 0.657 304 V HN 0.364 nan 8.190 nan 0.000 0.455 305 A N 0.111 122.933 122.820 0.004 0.000 1.877 305 A HA -0.139 4.183 4.320 0.003 0.000 0.216 305 A C 2.446 180.034 177.584 0.006 0.000 1.186 305 A CA 2.197 54.235 52.037 0.003 0.000 0.620 305 A CB -0.880 18.117 19.000 -0.006 0.000 0.822 305 A HN 0.596 nan 8.150 nan 0.000 0.443 306 A N -0.649 122.165 122.820 -0.010 0.000 1.972 306 A HA 0.033 4.354 4.320 0.003 0.000 0.219 306 A C 2.213 179.803 177.584 0.010 0.000 1.169 306 A CA 1.730 53.756 52.037 -0.018 0.000 0.635 306 A CB -0.853 18.115 19.000 -0.053 0.000 0.810 306 A HN 0.386 nan 8.150 nan 0.000 0.446 307 V N 0.190 120.129 119.914 0.041 0.000 2.261 307 V HA -0.300 3.821 4.120 0.003 0.000 0.246 307 V C 2.436 178.667 176.094 0.229 0.000 1.047 307 V CA 2.427 64.802 62.300 0.126 0.000 1.015 307 V CB -0.734 31.161 31.823 0.121 0.000 0.642 307 V HN 0.567 nan 8.190 nan 0.000 0.446 308 K N -0.448 120.033 120.400 0.135 0.000 2.063 308 K HA -0.210 4.112 4.320 0.003 0.000 0.208 308 K C 2.344 179.021 176.600 0.127 0.000 1.048 308 K CA 1.375 57.736 56.287 0.124 0.000 0.928 308 K CB -0.266 32.261 32.500 0.046 0.000 0.713 308 K HN 0.409 nan 8.250 nan 0.000 0.442 309 Q N 0.599 120.444 119.800 0.075 0.000 2.061 309 Q HA -0.120 4.222 4.340 0.003 0.000 0.204 309 Q C 2.333 178.361 176.000 0.046 0.000 0.984 309 Q CA 1.564 57.398 55.803 0.052 0.000 0.846 309 Q CB -0.421 28.330 28.738 0.022 0.000 0.902 309 Q HN 0.221 nan 8.270 nan 0.000 0.421 310 S N 0.657 116.358 115.700 0.002 0.000 2.365 310 S HA -0.124 4.348 4.470 0.003 0.000 0.225 310 S C 1.778 176.284 174.600 -0.157 0.000 1.039 310 S CA 1.270 59.402 58.200 -0.113 0.000 1.033 310 S CB -0.387 62.673 63.200 -0.234 0.000 0.887 310 S HN 0.275 nan 8.310 nan 0.000 0.447 311 F N 1.802 121.735 119.950 -0.029 0.000 2.146 311 F HA -0.036 4.496 4.527 0.008 0.000 0.298 311 F C 2.779 178.546 175.800 -0.054 0.000 1.096 311 F CA 0.900 58.867 58.000 -0.054 0.000 1.275 311 F CB -0.667 38.294 39.000 -0.067 0.000 1.008 311 F HN 0.081 nan 8.300 nan 0.000 0.480 312 S N -0.053 115.735 115.700 0.147 0.000 2.382 312 S HA -0.168 4.304 4.470 0.003 0.000 0.228 312 S C 2.337 176.988 174.600 0.084 0.000 1.027 312 S CA 0.939 59.191 58.200 0.087 0.000 0.991 312 S CB -0.635 62.613 63.200 0.079 0.000 0.823 312 S HN 0.365 nan 8.310 nan 0.000 0.469 313 A N 1.220 124.100 122.820 0.099 0.000 1.933 313 A HA -0.060 4.262 4.320 0.003 0.000 0.218 313 A C 2.160 179.854 177.584 0.184 0.000 1.175 313 A CA 1.704 53.848 52.037 0.178 0.000 0.628 313 A CB -0.700 18.421 19.000 0.202 0.000 0.814 313 A HN 0.610 nan 8.150 nan 0.000 0.444 314 V N -3.907 116.033 119.914 0.042 0.000 3.633 314 V HA 0.542 4.664 4.120 0.003 0.000 0.283 314 V C 1.248 177.047 176.094 -0.491 0.000 1.305 314 V CA 0.667 62.908 62.300 -0.098 0.000 1.153 314 V CB -0.830 30.946 31.823 -0.077 0.000 0.950 314 V HN 1.496 nan 8.190 nan 0.000 0.432 315 G N 0.011 108.563 108.800 -0.414 0.000 2.159 315 G HA2 -0.206 3.756 3.960 0.003 0.000 0.256 315 G HA3 -0.206 3.756 3.960 0.003 0.000 0.256 315 G C 0.028 174.800 174.900 -0.214 0.000 0.977 315 G CA 0.059 44.891 45.100 -0.447 0.000 0.652 315 G HN 0.884 nan 8.290 nan 0.000 0.531 316 V N 1.244 121.089 119.914 -0.115 0.000 2.439 316 V HA 0.679 4.801 4.120 0.003 0.000 0.282 316 V C 0.440 176.504 176.094 -0.050 0.000 1.039 316 V CA -0.639 61.592 62.300 -0.114 0.000 0.913 316 V CB 1.662 33.545 31.823 0.101 0.000 0.983 316 V HN 0.452 nan 8.190 nan 0.000 0.460 317 N N 0.000 118.628 118.700 -0.120 0.000 1.763 317 N HA 0.000 4.742 4.740 0.003 0.000 0.220 317 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 317 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 317 N HN 0.000 nan 8.380 nan 0.000 0.667