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 3mm8_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.604 176.600 0.007 0.000 1.382 4 E CA 0.000 56.401 56.400 0.002 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5 G N 1.445 110.250 108.800 0.008 0.000 2.629 5 G HA2 -0.084 3.876 3.960 0.001 0.000 0.686 5 G HA3 -0.084 3.876 3.960 0.001 0.000 0.686 5 G C -0.658 174.252 174.900 0.018 0.000 1.232 5 G CA -0.320 44.789 45.100 0.015 0.000 0.803 5 G HN 0.430 nan 8.290 nan 0.000 0.638 6 V N 1.977 121.907 119.914 0.027 0.000 2.529 6 V HA 0.200 4.321 4.120 0.001 0.000 0.292 6 V C 1.237 177.368 176.094 0.061 0.000 1.028 6 V CA 0.215 62.538 62.300 0.038 0.000 1.074 6 V CB 0.965 32.817 31.823 0.047 0.000 0.958 6 V HN 0.678 nan 8.190 nan 0.000 0.481 7 K N 3.579 124.015 120.400 0.061 0.000 2.412 7 K HA 0.386 4.706 4.320 0.001 0.000 0.281 7 K C 0.412 177.190 176.600 0.297 0.000 1.027 7 K CA 0.053 56.407 56.287 0.111 0.000 0.989 7 K CB 0.649 33.124 32.500 -0.042 0.000 0.935 7 K HN 0.978 nan 8.250 nan 0.000 0.475 8 T N -1.225 113.514 114.554 0.309 0.000 2.812 8 T HA 0.292 4.642 4.350 0.001 0.000 0.294 8 T C -0.650 174.164 174.700 0.190 0.000 1.159 8 T CA -0.833 61.413 62.100 0.242 0.000 1.008 8 T CB 1.189 70.113 68.868 0.093 0.000 1.289 8 T HN 0.679 nan 8.240 nan 0.000 0.514 9 D N -0.407 119.964 120.400 -0.048 0.000 2.837 9 D HA -0.159 4.482 4.640 0.001 0.000 0.230 9 D C 0.218 176.510 176.300 -0.012 0.000 1.152 9 D CA 1.444 55.406 54.000 -0.063 0.000 0.736 9 D CB -1.737 39.067 40.800 0.007 0.000 1.084 9 D HN 0.619 nan 8.370 nan 0.000 0.429 10 F N -1.781 118.180 119.950 0.018 0.000 2.717 10 F HA 0.478 5.006 4.527 0.001 0.000 0.295 10 F C 1.538 177.356 175.800 0.031 0.000 1.117 10 F CA 0.347 58.359 58.000 0.020 0.000 1.361 10 F CB 0.024 39.035 39.000 0.018 0.000 1.112 10 F HN 0.205 nan 8.300 nan 0.000 0.594 11 G N 1.479 110.080 108.800 -0.332 0.000 2.698 11 G HA2 -0.075 3.886 3.960 0.001 0.000 0.225 11 G HA3 -0.075 3.886 3.960 0.001 0.000 0.225 11 G C -2.719 172.181 174.900 0.000 0.000 1.345 11 G CA -0.760 44.264 45.100 -0.126 0.000 0.871 11 G HN 0.362 nan 8.290 nan 0.000 0.540 12 P HA 0.442 nan 4.420 nan 0.000 0.276 12 P C -2.285 175.132 177.300 0.195 0.000 1.252 12 P CA -0.924 62.250 63.100 0.122 0.000 0.802 12 P CB 0.085 31.848 31.700 0.105 0.000 1.035 13 P HA 0.067 nan 4.420 nan 0.000 0.271 13 P C -0.694 176.750 177.300 0.240 0.000 1.216 13 P CA -0.124 63.098 63.100 0.202 0.000 0.776 13 P CB 0.200 31.996 31.700 0.160 0.000 0.881 14 Y N 3.659 124.013 120.300 0.089 0.000 2.569 14 Y HA 0.030 4.581 4.550 0.001 0.000 0.332 14 Y C 1.422 177.322 175.900 0.001 0.000 1.120 14 Y CA -0.734 57.394 58.100 0.046 0.000 1.416 14 Y CB -0.100 38.329 38.460 -0.052 0.000 1.210 14 Y HN 0.381 nan 8.280 nan 0.000 0.528 15 F N 3.439 123.204 119.950 -0.307 0.000 2.250 15 F HA -0.100 4.428 4.527 0.001 0.000 0.301 15 F C 1.858 177.473 175.800 -0.309 0.000 1.077 15 F CA 1.311 59.177 58.000 -0.222 0.000 1.348 15 F CB -0.473 38.446 39.000 -0.136 0.000 1.040 15 F HN 0.447 nan 8.300 nan 0.000 0.509 16 R N 0.564 120.075 120.500 -1.648 0.000 2.148 16 R HA -0.114 4.226 4.340 0.001 0.000 0.227 16 R C 1.177 177.241 176.300 -0.392 0.000 1.103 16 R CA 1.354 56.853 56.100 -1.001 0.000 0.983 16 R CB -0.481 29.132 30.300 -1.145 0.000 0.874 16 R HN 0.290 nan 8.270 nan 0.000 0.451 17 D N -0.027 120.213 120.400 -0.266 0.000 2.378 17 D HA -0.068 4.573 4.640 0.001 0.000 0.222 17 D C 0.935 177.265 176.300 0.049 0.000 0.980 17 D CA 0.874 54.848 54.000 -0.042 0.000 0.907 17 D CB 0.252 41.075 40.800 0.037 0.000 0.899 17 D HN 0.256 nan 8.370 nan 0.000 0.527 18 L N -0.173 121.081 121.223 0.051 0.000 3.069 18 L HA 0.259 4.599 4.340 0.001 0.000 0.271 18 L C 0.019 177.036 176.870 0.245 0.000 1.201 18 L CA -0.082 54.891 54.840 0.222 0.000 1.015 18 L CB 0.611 42.794 42.059 0.207 0.000 1.371 18 L HN -0.154 nan 8.230 nan 0.000 0.574 19 L N -0.222 121.007 121.223 0.010 0.000 2.334 19 L HA 0.328 4.668 4.340 0.001 0.000 0.277 19 L C 0.703 177.159 176.870 -0.689 0.000 1.075 19 L CA -0.686 54.057 54.840 -0.161 0.000 0.804 19 L CB 0.849 42.874 42.059 -0.056 0.000 1.174 19 L HN 0.079 nan 8.230 nan 0.000 0.438 20 H N 4.241 122.675 119.070 -1.060 0.000 3.115 20 H HA -0.051 4.505 4.556 0.001 0.000 0.324 20 H C -1.781 173.215 175.328 -0.553 0.000 1.007 20 H CA -0.612 54.752 56.048 -1.139 0.000 1.385 20 H CB 1.347 30.780 29.762 -0.548 0.000 1.351 20 H HN 0.367 nan 8.280 nan 0.000 0.592 21 P HA -0.204 nan 4.420 nan 0.000 0.217 21 P C 1.634 178.912 177.300 -0.036 0.000 1.151 21 P CA 1.134 64.089 63.100 -0.243 0.000 0.849 21 P CB 0.256 31.806 31.700 -0.250 0.000 0.787 22 V N -1.160 118.872 119.914 0.197 0.000 2.488 22 V HA -0.158 3.962 4.120 0.001 0.000 0.246 22 V C 2.300 178.437 176.094 0.071 0.000 1.046 22 V CA 1.347 63.734 62.300 0.147 0.000 1.053 22 V CB -0.888 31.061 31.823 0.210 0.000 0.679 22 V HN 0.058 nan 8.190 nan 0.000 0.458 23 I N 0.624 121.254 120.570 0.100 0.000 2.286 23 I HA -0.150 4.021 4.170 0.001 0.000 0.245 23 I C 2.680 178.875 176.117 0.130 0.000 1.104 23 I CA 1.319 62.702 61.300 0.139 0.000 1.397 23 I CB -0.574 37.413 38.000 -0.021 0.000 1.072 23 I HN 0.257 nan 8.210 nan 0.000 0.417 24 A N 0.888 123.734 122.820 0.043 0.000 1.940 24 A HA -0.266 4.055 4.320 0.001 0.000 0.219 24 A C 2.411 179.997 177.584 0.003 0.000 1.176 24 A CA 1.938 53.993 52.037 0.031 0.000 0.631 24 A CB -0.528 18.427 19.000 -0.074 0.000 0.814 24 A HN 0.382 nan 8.150 nan 0.000 0.446 25 K N -0.742 119.634 120.400 -0.040 0.000 2.103 25 K HA -0.086 4.234 4.320 0.001 0.000 0.204 25 K C 0.867 177.387 176.600 -0.134 0.000 1.052 25 K CA 1.434 57.674 56.287 -0.078 0.000 0.945 25 K CB -0.116 32.337 32.500 -0.079 0.000 0.722 25 K HN 0.463 nan 8.250 nan 0.000 0.443 26 N N -0.201 118.359 118.700 -0.232 0.000 2.205 26 N HA -0.055 4.685 4.740 0.001 0.000 0.201 26 N C -0.598 174.549 175.510 -0.606 0.000 1.128 26 N CA -0.150 52.580 53.050 -0.533 0.000 0.867 26 N CB 0.214 38.142 38.487 -0.932 0.000 0.996 26 N HN 0.108 nan 8.380 nan 0.000 0.503 27 Y N 2.210 122.330 120.300 -0.300 0.000 2.922 27 Y HA -0.149 4.402 4.550 0.001 0.000 0.374 27 Y C 1.616 177.451 175.900 -0.108 0.000 1.255 27 Y CA 1.382 59.441 58.100 -0.070 0.000 1.624 27 Y CB -0.253 38.209 38.460 0.002 0.000 1.122 27 Y HN 0.442 nan 8.280 nan 0.000 0.552 28 G N 4.059 112.817 108.800 -0.069 0.000 2.168 28 G HA2 -0.363 3.598 3.960 0.001 0.000 0.263 28 G HA3 -0.363 3.598 3.960 0.001 0.000 0.263 28 G C 0.499 175.368 174.900 -0.050 0.000 0.977 28 G CA 0.524 45.643 45.100 0.031 0.000 0.659 28 G HN 0.625 nan 8.290 nan 0.000 0.533 29 K N -0.650 119.570 120.400 -0.299 0.000 3.084 29 K HA 0.338 4.659 4.320 0.001 0.000 0.210 29 K C -0.354 175.989 176.600 -0.429 0.000 1.137 29 K CA -0.653 55.449 56.287 -0.308 0.000 1.010 29 K CB 0.378 32.698 32.500 -0.300 0.000 0.806 29 K HN 0.391 nan 8.250 nan 0.000 0.460 30 W N 0.639 121.903 121.300 -0.060 0.000 2.381 30 W HA 0.346 5.006 4.660 0.001 0.000 0.329 30 W C 1.338 177.817 176.519 -0.067 0.000 1.157 30 W CA -0.710 56.584 57.345 -0.086 0.000 1.240 30 W CB 1.009 30.414 29.460 -0.092 0.000 1.199 30 W HN 0.009 nan 8.180 nan 0.000 0.579 31 K N 0.924 121.403 120.400 0.131 0.000 2.056 31 K HA 0.005 4.325 4.320 0.001 0.000 0.205 31 K C -0.465 176.239 176.600 0.172 0.000 1.035 31 K CA 1.077 57.410 56.287 0.076 0.000 0.955 31 K CB 0.136 32.603 32.500 -0.056 0.000 0.769 31 K HN 0.541 nan 8.250 nan 0.000 0.447 32 Y N -1.571 118.797 120.300 0.112 0.000 2.750 32 Y HA 0.368 4.919 4.550 0.001 0.000 0.335 32 Y C -1.091 174.828 175.900 0.031 0.000 1.252 32 Y CA -1.574 56.554 58.100 0.047 0.000 1.064 32 Y CB 0.558 38.998 38.460 -0.034 0.000 1.321 32 Y HN 0.096 nan 8.280 nan 0.000 0.451 33 H N 0.066 119.272 119.070 0.227 0.000 2.797 33 H HA 0.774 5.330 4.556 0.001 0.000 0.372 33 H C -1.705 173.717 175.328 0.157 0.000 1.168 33 H CA -0.910 55.175 56.048 0.063 0.000 1.163 33 H CB 2.804 32.506 29.762 -0.100 0.000 1.778 33 H HN 0.933 nan 8.280 nan 0.000 0.551 34 E N 1.983 122.192 120.200 0.014 0.000 2.274 34 E HA 0.293 4.643 4.350 0.001 0.000 0.269 34 E C -1.385 175.242 176.600 0.045 0.000 0.891 34 E CA -0.796 55.580 56.400 -0.041 0.000 0.784 34 E CB 2.781 32.513 29.700 0.055 0.000 1.225 34 E HN 0.428 nan 8.360 nan 0.000 0.412 35 V N 5.415 125.344 119.914 0.025 0.000 2.405 35 V HA 0.014 4.135 4.120 0.001 0.000 0.264 35 V C 1.179 177.292 176.094 0.032 0.000 1.048 35 V CA 0.077 62.393 62.300 0.027 0.000 0.966 35 V CB 0.866 32.686 31.823 -0.006 0.000 1.015 35 V HN 0.669 nan 8.190 nan 0.000 0.477 36 V N 4.885 124.822 119.914 0.039 0.000 2.273 36 V HA 0.007 4.127 4.120 0.001 0.000 0.242 36 V C 0.794 176.877 176.094 -0.018 0.000 1.035 36 V CA 1.672 63.991 62.300 0.031 0.000 1.013 36 V CB -0.466 31.391 31.823 0.056 0.000 0.652 36 V HN 1.024 nan 8.190 nan 0.000 0.452 37 K N -0.918 119.448 120.400 -0.057 0.000 2.533 37 K HA 0.478 4.799 4.320 0.001 0.000 0.284 37 K C -3.297 173.172 176.600 -0.219 0.000 1.025 37 K CA -2.068 54.136 56.287 -0.139 0.000 0.900 37 K CB 1.215 33.631 32.500 -0.139 0.000 1.519 37 K HN -0.184 nan 8.250 nan 0.000 0.432 38 P HA -0.007 nan 4.420 nan 0.000 0.264 38 P C 0.558 177.703 177.300 -0.259 0.000 1.183 38 P CA 1.753 64.572 63.100 -0.468 0.000 0.763 38 P CB 0.407 31.786 31.700 -0.535 0.000 0.807 39 G N 1.243 109.914 108.800 -0.215 0.000 2.205 39 G HA2 -0.214 3.747 3.960 0.001 0.000 0.261 39 G HA3 -0.214 3.747 3.960 0.001 0.000 0.261 39 G C -0.082 174.671 174.900 -0.246 0.000 0.980 39 G CA 0.072 45.001 45.100 -0.286 0.000 0.632 39 G HN 0.557 nan 8.290 nan 0.000 0.533 40 V N 1.762 121.580 119.914 -0.161 0.000 2.409 40 V HA 0.625 4.745 4.120 0.001 0.000 0.290 40 V C 0.025 176.107 176.094 -0.021 0.000 1.017 40 V CA -0.648 61.598 62.300 -0.090 0.000 0.841 40 V CB 1.578 33.349 31.823 -0.086 0.000 1.003 40 V HN 0.324 nan 8.190 nan 0.000 0.426 41 I N 4.420 124.987 120.570 -0.006 0.000 2.406 41 I HA 0.502 4.673 4.170 0.001 0.000 0.290 41 I C -0.099 176.040 176.117 0.038 0.000 0.999 41 I CA -0.678 60.623 61.300 0.003 0.000 1.124 41 I CB 2.005 39.947 38.000 -0.097 0.000 1.289 41 I HN 0.495 nan 8.210 nan 0.000 0.441 42 K N 7.192 127.612 120.400 0.034 0.000 2.211 42 K HA 0.525 4.845 4.320 0.001 0.000 0.275 42 K C -0.811 175.686 176.600 -0.172 0.000 1.024 42 K CA -0.602 55.590 56.287 -0.159 0.000 0.887 42 K CB 0.968 33.438 32.500 -0.050 0.000 1.084 42 K HN 0.607 nan 8.250 nan 0.000 0.463 43 R N 3.089 123.416 120.500 -0.287 0.000 2.439 43 R HA 0.338 4.679 4.340 0.001 0.000 0.310 43 R C -1.097 175.115 176.300 -0.145 0.000 0.955 43 R CA -0.898 55.047 56.100 -0.259 0.000 0.853 43 R CB 1.973 31.959 30.300 -0.522 0.000 1.171 43 R HN 0.281 nan 8.270 nan 0.000 0.449 44 V N 2.664 122.452 119.914 -0.210 0.000 2.370 44 V HA 0.477 4.597 4.120 0.001 0.000 0.283 44 V C 0.346 176.415 176.094 -0.043 0.000 1.023 44 V CA -0.753 61.396 62.300 -0.252 0.000 0.857 44 V CB 1.438 32.852 31.823 -0.683 0.000 0.985 44 V HN 0.897 nan 8.190 nan 0.000 0.443 45 A N 3.155 125.973 122.820 -0.004 0.000 2.302 45 A HA 0.500 4.821 4.320 0.001 0.000 0.285 45 A C 0.994 178.485 177.584 -0.156 0.000 1.105 45 A CA -0.370 51.573 52.037 -0.157 0.000 0.816 45 A CB 0.388 19.160 19.000 -0.379 0.000 1.067 45 A HN 0.925 nan 8.150 nan 0.000 0.489 46 E N 0.504 120.603 120.200 -0.169 0.000 2.160 46 E HA -0.202 4.148 4.350 0.001 0.000 0.195 46 E C 2.123 178.662 176.600 -0.101 0.000 0.991 46 E CA 1.748 58.082 56.400 -0.109 0.000 0.810 46 E CB -0.071 29.568 29.700 -0.101 0.000 0.742 46 E HN 0.862 nan 8.360 nan 0.000 0.466 47 S N -1.085 114.532 115.700 -0.137 0.000 2.442 47 S HA -0.059 4.411 4.470 0.001 0.000 0.236 47 S C 1.744 176.298 174.600 -0.075 0.000 1.007 47 S CA 0.994 59.131 58.200 -0.105 0.000 0.965 47 S CB 0.090 63.214 63.200 -0.127 0.000 0.773 47 S HN 0.436 nan 8.310 nan 0.000 0.504 48 G N 0.484 109.235 108.800 -0.080 0.000 2.218 48 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 48 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 48 G C -0.340 174.530 174.900 -0.050 0.000 0.994 48 G CA -0.019 45.049 45.100 -0.054 0.000 0.637 48 G HN 0.538 nan 8.290 nan 0.000 0.505 49 D N 0.570 120.931 120.400 -0.064 0.000 2.472 49 D HA 0.393 5.034 4.640 0.001 0.000 0.237 49 D C 0.290 176.573 176.300 -0.029 0.000 1.141 49 D CA 0.624 54.601 54.000 -0.038 0.000 0.875 49 D CB 1.870 42.640 40.800 -0.050 0.000 1.192 49 D HN 0.174 nan 8.370 nan 0.000 0.450 50 V N 3.994 123.892 119.914 -0.028 0.000 2.487 50 V HA 0.457 4.577 4.120 0.001 0.000 0.298 50 V C 0.215 176.235 176.094 -0.123 0.000 1.028 50 V CA -0.725 61.508 62.300 -0.112 0.000 0.860 50 V CB 2.007 33.739 31.823 -0.151 0.000 0.991 50 V HN 0.394 nan 8.190 nan 0.000 0.427 51 I N 3.879 124.344 120.570 -0.176 0.000 2.689 51 I HA 0.568 4.739 4.170 0.001 0.000 0.299 51 I C -1.579 174.368 176.117 -0.282 0.000 1.059 51 I CA -0.755 60.469 61.300 -0.126 0.000 1.055 51 I CB 2.552 40.561 38.000 0.015 0.000 1.243 51 I HN 0.566 nan 8.210 nan 0.000 0.425 52 Y N 5.539 125.871 120.300 0.052 0.000 2.334 52 Y HA 0.437 4.988 4.550 0.001 0.000 0.336 52 Y C -0.280 175.646 175.900 0.043 0.000 0.960 52 Y CA -0.799 57.318 58.100 0.029 0.000 1.164 52 Y CB 1.686 40.157 38.460 0.019 0.000 1.155 52 Y HN 0.086 nan 8.280 nan 0.000 0.478 53 V N 5.540 125.529 119.914 0.126 0.000 2.348 53 V HA 0.288 4.409 4.120 0.001 0.000 0.270 53 V C -0.235 175.853 176.094 -0.011 0.000 1.037 53 V CA -0.748 61.584 62.300 0.053 0.000 0.872 53 V CB 0.649 32.482 31.823 0.017 0.000 1.002 53 V HN 0.498 nan 8.190 nan 0.000 0.464 54 V N 5.985 125.898 119.914 -0.002 0.000 2.398 54 V HA 0.527 4.648 4.120 0.001 0.000 0.286 54 V C 0.189 176.243 176.094 -0.066 0.000 1.026 54 V CA -0.718 61.549 62.300 -0.055 0.000 0.868 54 V CB 1.551 33.383 31.823 0.015 0.000 0.982 54 V HN 0.833 nan 8.190 nan 0.000 0.443 55 R N 3.306 123.611 120.500 -0.325 0.000 2.589 55 R HA 0.734 5.075 4.340 0.001 0.000 0.293 55 R C -1.825 174.190 176.300 -0.476 0.000 0.963 55 R CA -0.477 55.487 56.100 -0.226 0.000 0.905 55 R CB 1.417 31.614 30.300 -0.173 0.000 1.144 55 R HN 0.574 nan 8.270 nan 0.000 0.459 56 F N 0.509 120.563 119.950 0.174 0.000 2.569 56 F HA 0.408 4.936 4.527 0.001 0.000 0.312 56 F C 0.808 176.775 175.800 0.278 0.000 1.109 56 F CA -0.772 57.393 58.000 0.275 0.000 0.919 56 F CB 2.082 41.270 39.000 0.314 0.000 1.211 56 F HN 0.612 nan 8.300 nan 0.000 0.446 57 G N 0.550 109.609 108.800 0.432 0.000 2.527 57 G HA2 0.504 4.464 3.960 0.001 0.000 0.248 57 G HA3 0.504 4.464 3.960 0.001 0.000 0.248 57 G C -0.510 174.238 174.900 -0.253 0.000 1.231 57 G CA -0.054 45.034 45.100 -0.020 0.000 0.838 57 G HN 0.791 nan 8.290 nan 0.000 0.570 58 T N -1.358 112.990 114.554 -0.343 0.000 2.868 58 T HA 0.611 4.961 4.350 0.001 0.000 0.306 58 T C -2.254 172.247 174.700 -0.332 0.000 1.224 58 T CA -1.362 60.344 62.100 -0.657 0.000 1.012 58 T CB 2.726 71.355 68.868 -0.398 0.000 1.221 58 T HN 0.231 nan 8.240 nan 0.000 0.499 59 P HA 0.116 nan 4.420 nan 0.000 0.245 59 P C 0.962 178.292 177.300 0.051 0.000 1.212 59 P CA 0.144 63.197 63.100 -0.079 0.000 0.774 59 P CB -0.014 31.659 31.700 -0.045 0.000 0.999 60 R N -2.147 118.371 120.500 0.029 0.000 1.680 60 R HA -0.234 4.106 4.340 0.001 0.000 0.092 60 R C 0.230 176.549 176.300 0.031 0.000 0.930 60 R CA 1.301 57.425 56.100 0.041 0.000 1.943 60 R CB -2.004 28.282 30.300 -0.023 0.000 0.490 60 R HN 0.225 nan 8.270 nan 0.000 0.707 61 L N 2.854 124.111 121.223 0.057 0.000 2.530 61 L HA 0.344 4.684 4.340 0.001 0.000 0.273 61 L C -0.896 176.028 176.870 0.091 0.000 1.141 61 L CA 0.442 55.315 54.840 0.055 0.000 0.905 61 L CB 0.755 42.859 42.059 0.075 0.000 1.202 61 L HN 0.223 nan 8.230 nan 0.000 0.473 62 L N 4.348 125.626 121.223 0.091 0.000 2.329 62 L HA 0.458 4.799 4.340 0.001 0.000 0.279 62 L C 0.294 177.242 176.870 0.130 0.000 1.014 62 L CA 0.057 54.993 54.840 0.159 0.000 0.814 62 L CB 1.639 43.818 42.059 0.200 0.000 1.257 62 L HN 0.707 nan 8.230 nan 0.000 0.424 63 S N 2.579 118.381 115.700 0.170 0.000 2.549 63 S HA 0.148 4.619 4.470 0.001 0.000 0.283 63 S C 1.775 176.438 174.600 0.106 0.000 1.320 63 S CA -0.368 57.931 58.200 0.165 0.000 1.058 63 S CB 0.186 63.533 63.200 0.246 0.000 0.882 63 S HN 0.507 nan 8.310 nan 0.000 0.498 64 I N 2.727 123.287 120.570 -0.016 0.000 2.530 64 I HA -0.128 4.042 4.170 0.001 0.000 0.257 64 I C 1.184 177.191 176.117 -0.184 0.000 1.179 64 I CA 1.425 62.637 61.300 -0.146 0.000 1.440 64 I CB -0.602 37.223 38.000 -0.292 0.000 1.087 64 I HN 0.687 nan 8.210 nan 0.000 0.440 65 Y N 1.865 122.199 120.300 0.057 0.000 2.373 65 Y HA -0.086 4.465 4.550 0.001 0.000 0.293 65 Y C 2.777 178.705 175.900 0.047 0.000 1.129 65 Y CA 1.502 59.630 58.100 0.046 0.000 1.226 65 Y CB -0.676 37.806 38.460 0.037 0.000 1.000 65 Y HN 0.148 nan 8.280 nan 0.000 0.549 66 T N -0.826 113.842 114.554 0.191 0.000 2.851 66 T HA -0.111 4.240 4.350 0.001 0.000 0.262 66 T C 2.122 176.898 174.700 0.128 0.000 1.043 66 T CA 1.210 63.391 62.100 0.136 0.000 1.140 66 T CB -0.532 68.456 68.868 0.199 0.000 0.872 66 T HN 0.080 nan 8.240 nan 0.000 0.446 67 V N 1.679 121.682 119.914 0.149 0.000 2.343 67 V HA -0.202 3.919 4.120 0.001 0.000 0.247 67 V C 2.610 178.774 176.094 0.117 0.000 1.051 67 V CA 1.665 64.068 62.300 0.172 0.000 1.036 67 V CB -0.580 31.328 31.823 0.141 0.000 0.654 67 V HN 0.371 nan 8.190 nan 0.000 0.451 68 R N -0.064 120.477 120.500 0.068 0.000 2.083 68 R HA -0.217 4.124 4.340 0.001 0.000 0.237 68 R C 2.348 178.686 176.300 0.064 0.000 1.137 68 R CA 2.038 58.172 56.100 0.057 0.000 0.951 68 R CB -0.392 29.935 30.300 0.045 0.000 0.851 68 R HN 0.616 nan 8.270 nan 0.000 0.434 69 E N 0.620 120.857 120.200 0.061 0.000 2.070 69 E HA -0.217 4.134 4.350 0.001 0.000 0.197 69 E C 2.036 178.650 176.600 0.024 0.000 1.004 69 E CA 1.332 57.747 56.400 0.025 0.000 0.805 69 E CB -0.197 29.494 29.700 -0.015 0.000 0.744 69 E HN 0.277 nan 8.360 nan 0.000 0.451 70 L N 0.310 121.558 121.223 0.043 0.000 2.127 70 L HA -0.243 4.098 4.340 0.001 0.000 0.211 70 L C 2.533 179.490 176.870 0.145 0.000 1.089 70 L CA 0.675 55.575 54.840 0.098 0.000 0.757 70 L CB -0.385 41.737 42.059 0.105 0.000 0.899 70 L HN 0.359 nan 8.230 nan 0.000 0.434 71 C N -0.234 119.130 119.300 0.108 0.000 2.453 71 C HA -0.148 4.312 4.460 0.001 0.000 0.277 71 C C 2.454 177.496 174.990 0.086 0.000 1.262 71 C CA 0.502 59.577 59.018 0.094 0.000 1.718 71 C CB -0.717 27.067 27.740 0.073 0.000 2.031 71 C HN 0.555 nan 8.230 nan 0.000 0.480 72 D N 1.094 121.533 120.400 0.066 0.000 2.116 72 D HA -0.127 4.514 4.640 0.001 0.000 0.193 72 D C 1.836 178.176 176.300 0.067 0.000 0.998 72 D CA 1.370 55.399 54.000 0.048 0.000 0.836 72 D CB -0.488 40.330 40.800 0.030 0.000 0.951 72 D HN 0.471 nan 8.370 nan 0.000 0.449 73 I N 1.277 121.903 120.570 0.094 0.000 2.208 73 I HA -0.278 3.892 4.170 0.001 0.000 0.245 73 I C 2.563 178.827 176.117 0.246 0.000 1.097 73 I CA 1.186 62.569 61.300 0.137 0.000 1.363 73 I CB -0.355 37.647 38.000 0.004 0.000 1.051 73 I HN -0.078 nan 8.210 nan 0.000 0.413 74 A N 0.660 123.678 122.820 0.329 0.000 1.908 74 A HA -0.272 4.049 4.320 0.001 0.000 0.218 74 A C 1.957 179.675 177.584 0.222 0.000 1.181 74 A CA 2.323 54.575 52.037 0.359 0.000 0.627 74 A CB -0.681 18.457 19.000 0.230 0.000 0.818 74 A HN 0.367 nan 8.150 nan 0.000 0.445 75 D N -0.896 119.575 120.400 0.118 0.000 2.178 75 D HA -0.113 4.527 4.640 0.001 0.000 0.201 75 D C 1.883 178.196 176.300 0.021 0.000 0.980 75 D CA 1.431 55.463 54.000 0.053 0.000 0.842 75 D CB -0.128 40.682 40.800 0.017 0.000 0.948 75 D HN 0.613 nan 8.370 nan 0.000 0.472 76 K N -1.080 119.306 120.400 -0.022 0.000 2.211 76 K HA -0.043 4.278 4.320 0.001 0.000 0.201 76 K C 0.922 177.300 176.600 -0.370 0.000 1.052 76 K CA 0.653 56.796 56.287 -0.239 0.000 0.973 76 K CB 0.279 32.564 32.500 -0.359 0.000 0.766 76 K HN 0.182 nan 8.250 nan 0.000 0.466 77 Y N -1.084 119.257 120.300 0.069 0.000 2.423 77 Y HA 0.115 4.665 4.550 0.001 0.000 0.257 77 Y C 0.995 176.996 175.900 0.169 0.000 1.087 77 Y CA -0.136 58.009 58.100 0.076 0.000 1.258 77 Y CB 1.405 39.855 38.460 -0.017 0.000 1.237 77 Y HN 0.046 nan 8.280 nan 0.000 0.517 78 S N -1.680 114.254 115.700 0.391 0.000 2.941 78 S HA 0.177 4.648 4.470 0.001 0.000 0.251 78 S C -0.340 174.589 174.600 0.549 0.000 1.029 78 S CA -0.318 58.166 58.200 0.474 0.000 1.062 78 S CB -0.142 63.373 63.200 0.525 0.000 0.977 78 S HN 0.304 nan 8.310 nan 0.000 0.552 79 D N 1.373 122.000 120.400 0.378 0.000 3.012 79 D HA -0.176 4.464 4.640 0.001 0.000 0.222 79 D C 0.972 177.372 176.300 0.167 0.000 1.167 79 D CA 1.463 55.648 54.000 0.307 0.000 0.854 79 D CB -1.668 39.368 40.800 0.394 0.000 1.107 79 D HN 1.290 nan 8.370 nan 0.000 0.421 80 G N -0.503 108.362 108.800 0.108 0.000 2.149 80 G HA2 -0.301 3.659 3.960 0.001 0.000 0.235 80 G HA3 -0.301 3.659 3.960 0.001 0.000 0.235 80 G C -0.275 174.411 174.900 -0.357 0.000 1.018 80 G CA 0.281 45.298 45.100 -0.139 0.000 0.728 80 G HN 0.441 nan 8.290 nan 0.000 0.508 81 Y N -0.564 119.919 120.300 0.305 0.000 2.406 81 Y HA 0.734 5.285 4.550 0.001 0.000 0.340 81 Y C 0.560 176.696 175.900 0.393 0.000 0.975 81 Y CA -0.971 57.353 58.100 0.375 0.000 1.056 81 Y CB 1.790 40.526 38.460 0.460 0.000 1.210 81 Y HN 0.456 nan 8.280 nan 0.000 0.448 82 L N 0.929 122.392 121.223 0.401 0.000 2.502 82 L HA 0.894 5.235 4.340 0.001 0.000 0.253 82 L C -1.239 175.716 176.870 0.143 0.000 1.070 82 L CA -1.468 53.334 54.840 -0.063 0.000 0.871 82 L CB 2.960 44.642 42.059 -0.628 0.000 1.487 82 L HN 0.717 nan 8.230 nan 0.000 0.408 83 R N -0.943 119.474 120.500 -0.138 0.000 2.799 83 R HA 0.583 4.924 4.340 0.001 0.000 0.270 83 R C -1.899 174.377 176.300 -0.040 0.000 1.010 83 R CA -0.855 55.335 56.100 0.150 0.000 0.916 83 R CB 1.655 32.148 30.300 0.321 0.000 1.228 83 R HN 0.727 nan 8.270 nan 0.000 0.469 84 W N 1.153 122.469 121.300 0.026 0.000 2.497 84 W HA 0.335 4.995 4.660 0.001 0.000 0.359 84 W C 0.213 176.754 176.519 0.036 0.000 1.131 84 W CA -0.547 56.812 57.345 0.025 0.000 1.280 84 W CB 2.292 31.769 29.460 0.029 0.000 1.319 84 W HN 0.747 nan 8.180 nan 0.000 0.626 85 T N -2.160 112.548 114.554 0.256 0.000 2.910 85 T HA 0.131 4.482 4.350 0.001 0.000 0.279 85 T C 1.097 175.897 174.700 0.167 0.000 0.989 85 T CA -0.234 61.967 62.100 0.168 0.000 0.968 85 T CB 1.313 70.258 68.868 0.129 0.000 1.135 85 T HN 0.364 nan 8.240 nan 0.000 0.562 86 S N -0.595 115.176 115.700 0.117 0.000 2.603 86 S HA 0.033 4.503 4.470 0.001 0.000 0.229 86 S C 1.224 175.875 174.600 0.084 0.000 0.972 86 S CA -0.168 58.084 58.200 0.086 0.000 0.935 86 S CB -0.498 62.739 63.200 0.062 0.000 0.769 86 S HN 0.724 nan 8.310 nan 0.000 0.536 87 R N 1.114 121.684 120.500 0.117 0.000 2.586 87 R HA 0.311 4.651 4.340 0.001 0.000 0.336 87 R C -0.377 176.009 176.300 0.143 0.000 1.060 87 R CA -0.164 56.005 56.100 0.114 0.000 1.079 87 R CB -0.018 30.358 30.300 0.126 0.000 1.317 87 R HN 0.269 nan 8.270 nan 0.000 0.568 88 N N 0.803 119.608 118.700 0.174 0.000 2.776 88 N HA -0.185 4.555 4.740 0.001 0.000 0.249 88 N C -0.966 174.707 175.510 0.271 0.000 1.111 88 N CA 0.842 54.037 53.050 0.242 0.000 0.711 88 N CB -1.663 36.904 38.487 0.132 0.000 1.065 88 N HN 0.468 nan 8.380 nan 0.000 0.556 89 N N -0.630 118.210 118.700 0.233 0.000 2.458 89 N HA 0.586 5.326 4.740 0.001 0.000 0.271 89 N C -0.303 175.240 175.510 0.056 0.000 1.210 89 N CA -0.558 52.604 53.050 0.187 0.000 0.978 89 N CB 1.834 40.446 38.487 0.208 0.000 1.206 89 N HN 0.022 nan 8.380 nan 0.000 0.536 90 V N 0.016 119.896 119.914 -0.058 0.000 2.864 90 V HA 0.438 4.558 4.120 0.001 0.000 0.314 90 V C -1.220 174.749 176.094 -0.207 0.000 1.073 90 V CA -0.320 61.706 62.300 -0.457 0.000 0.956 90 V CB 1.759 33.156 31.823 -0.709 0.000 1.023 90 V HN 0.654 nan 8.190 nan 0.000 0.435 91 E N 4.041 123.969 120.200 -0.453 0.000 2.314 91 E HA 0.531 4.881 4.350 0.001 0.000 0.272 91 E C -1.943 174.188 176.600 -0.782 0.000 0.884 91 E CA -0.377 55.814 56.400 -0.349 0.000 0.753 91 E CB 2.549 32.074 29.700 -0.291 0.000 1.213 91 E HN 0.547 nan 8.360 nan 0.000 0.432 92 F N 1.034 120.696 119.950 -0.481 0.000 2.538 92 F HA 0.529 5.056 4.527 0.001 0.000 0.325 92 F C -0.484 174.945 175.800 -0.618 0.000 1.066 92 F CA -0.930 56.731 58.000 -0.564 0.000 0.946 92 F CB 0.986 39.900 39.000 -0.145 0.000 1.199 92 F HN 0.305 nan 8.300 nan 0.000 0.473 93 F N 1.593 121.698 119.950 0.258 0.000 2.402 93 F HA 0.665 5.193 4.527 0.001 0.000 0.355 93 F C -0.541 175.320 175.800 0.102 0.000 1.123 93 F CA -1.189 56.866 58.000 0.092 0.000 1.021 93 F CB 1.240 40.202 39.000 -0.064 0.000 1.160 93 F HN -0.003 nan 8.300 nan 0.000 0.451 94 V N 2.297 122.371 119.914 0.266 0.000 2.487 94 V HA 0.315 4.436 4.120 0.001 0.000 0.298 94 V C 0.509 176.771 176.094 0.280 0.000 1.028 94 V CA -0.541 61.911 62.300 0.252 0.000 0.860 94 V CB 1.828 33.774 31.823 0.205 0.000 0.991 94 V HN 0.923 nan 8.190 nan 0.000 0.427 95 T N -0.686 114.008 114.554 0.234 0.000 3.039 95 T HA 0.050 4.400 4.350 0.001 0.000 0.250 95 T C 0.611 175.465 174.700 0.257 0.000 1.052 95 T CA 0.285 62.520 62.100 0.225 0.000 1.125 95 T CB 0.104 69.080 68.868 0.181 0.000 0.908 95 T HN 0.524 nan 8.240 nan 0.000 0.473 96 D N 2.501 123.021 120.400 0.201 0.000 2.393 96 D HA 0.154 4.794 4.640 0.001 0.000 0.232 96 D C 1.226 177.567 176.300 0.069 0.000 1.192 96 D CA -0.356 53.728 54.000 0.141 0.000 0.882 96 D CB 1.364 42.233 40.800 0.114 0.000 1.038 96 D HN 0.452 nan 8.370 nan 0.000 0.499 97 E N 1.985 122.197 120.200 0.020 0.000 2.160 97 E HA -0.245 4.106 4.350 0.001 0.000 0.195 97 E C 1.378 177.875 176.600 -0.173 0.000 0.991 97 E CA 1.811 58.054 56.400 -0.263 0.000 0.810 97 E CB -0.408 29.119 29.700 -0.287 0.000 0.742 97 E HN 0.267 nan 8.360 nan 0.000 0.466 98 S N -0.735 114.929 115.700 -0.059 0.000 2.595 98 S HA -0.005 4.466 4.470 0.001 0.000 0.235 98 S C 1.479 176.070 174.600 -0.016 0.000 0.974 98 S CA 0.384 58.563 58.200 -0.036 0.000 0.942 98 S CB -0.084 63.115 63.200 -0.003 0.000 0.766 98 S HN 0.172 nan 8.310 nan 0.000 0.536 99 K N 0.491 120.891 120.400 -0.001 0.000 2.354 99 K HA 0.371 4.692 4.320 0.001 0.000 0.194 99 K C 1.649 178.233 176.600 -0.026 0.000 1.045 99 K CA 0.064 56.388 56.287 0.062 0.000 1.026 99 K CB -0.198 32.405 32.500 0.171 0.000 0.866 99 K HN 0.417 nan 8.250 nan 0.000 0.530 100 I N 1.968 122.478 120.570 -0.099 0.000 2.087 100 I HA -0.361 3.810 4.170 0.001 0.000 0.240 100 I C 1.533 177.550 176.117 -0.167 0.000 1.054 100 I CA 1.647 62.856 61.300 -0.153 0.000 1.311 100 I CB -0.263 37.609 38.000 -0.214 0.000 1.024 100 I HN 0.078 nan 8.210 nan 0.000 0.402 101 D N 0.495 120.815 120.400 -0.133 0.000 2.219 101 D HA -0.153 4.488 4.640 0.001 0.000 0.205 101 D C 1.754 177.977 176.300 -0.128 0.000 0.970 101 D CA 1.022 54.955 54.000 -0.111 0.000 0.851 101 D CB -0.412 40.340 40.800 -0.080 0.000 0.943 101 D HN 0.340 nan 8.370 nan 0.000 0.488 102 D N 0.056 120.373 120.400 -0.137 0.000 2.117 102 D HA -0.113 4.528 4.640 0.001 0.000 0.197 102 D C 2.129 178.151 176.300 -0.463 0.000 0.987 102 D CA 0.361 54.274 54.000 -0.146 0.000 0.829 102 D CB -0.280 40.565 40.800 0.075 0.000 0.961 102 D HN 0.194 nan 8.370 nan 0.000 0.460 103 L N 0.544 121.297 121.223 -0.784 0.000 2.005 103 L HA -0.055 4.286 4.340 0.001 0.000 0.207 103 L C 2.135 178.708 176.870 -0.494 0.000 1.072 103 L CA 1.324 55.512 54.840 -1.088 0.000 0.744 103 L CB -0.480 41.005 42.059 -0.955 0.000 0.895 103 L HN -0.036 nan 8.230 nan 0.000 0.433 104 I N 0.498 120.961 120.570 -0.179 0.000 2.151 104 I HA -0.360 3.811 4.170 0.001 0.000 0.243 104 I C 2.040 178.162 176.117 0.008 0.000 1.080 104 I CA 1.645 63.002 61.300 0.095 0.000 1.339 104 I CB -0.651 37.374 38.000 0.043 0.000 1.039 104 I HN 0.462 nan 8.210 nan 0.000 0.409 105 N N 0.376 119.028 118.700 -0.079 0.000 2.331 105 N HA -0.189 4.551 4.740 0.001 0.000 0.180 105 N C 1.780 177.233 175.510 -0.095 0.000 1.019 105 N CA 1.077 54.091 53.050 -0.059 0.000 0.881 105 N CB -0.121 38.337 38.487 -0.048 0.000 0.972 105 N HN 0.488 nan 8.380 nan 0.000 0.435 106 E N 0.764 120.861 120.200 -0.172 0.000 2.158 106 E HA -0.033 4.317 4.350 0.001 0.000 0.191 106 E C 1.769 178.232 176.600 -0.228 0.000 0.982 106 E CA 0.407 56.713 56.400 -0.158 0.000 0.823 106 E CB 0.224 29.856 29.700 -0.113 0.000 0.766 106 E HN -0.053 nan 8.360 nan 0.000 0.468 107 V N 0.789 120.478 119.914 -0.374 0.000 2.261 107 V HA -0.269 3.851 4.120 0.001 0.000 0.246 107 V C 2.395 178.326 176.094 -0.271 0.000 1.047 107 V CA 2.063 64.061 62.300 -0.503 0.000 1.015 107 V CB -0.684 30.469 31.823 -1.116 0.000 0.642 107 V HN 0.266 nan 8.190 nan 0.000 0.446 108 Q N -0.044 119.690 119.800 -0.109 0.000 2.045 108 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 108 Q C 2.327 178.310 176.000 -0.027 0.000 0.991 108 Q CA 2.460 58.268 55.803 0.008 0.000 0.851 108 Q CB -0.344 28.430 28.738 0.061 0.000 0.911 108 Q HN 0.746 nan 8.270 nan 0.000 0.418 109 E N -0.212 119.957 120.200 -0.052 0.000 2.031 109 E HA -0.222 4.129 4.350 0.001 0.000 0.193 109 E C 1.946 178.507 176.600 -0.064 0.000 0.994 109 E CA 1.101 57.475 56.400 -0.044 0.000 0.800 109 E CB 0.057 29.733 29.700 -0.041 0.000 0.752 109 E HN 0.237 nan 8.360 nan 0.000 0.447 110 R N -0.337 120.099 120.500 -0.106 0.000 2.075 110 R HA -0.057 4.284 4.340 0.001 0.000 0.226 110 R C 2.376 178.580 176.300 -0.161 0.000 1.114 110 R CA 1.461 57.491 56.100 -0.117 0.000 0.972 110 R CB 0.216 30.442 30.300 -0.123 0.000 0.869 110 R HN 0.274 nan 8.270 nan 0.000 0.437 111 V N -4.792 114.962 119.914 -0.266 0.000 3.612 111 V HA 0.466 4.586 4.120 0.001 0.000 0.268 111 V C 0.914 176.863 176.094 -0.241 0.000 1.365 111 V CA 0.337 62.387 62.300 -0.416 0.000 1.044 111 V CB 0.656 31.929 31.823 -0.916 0.000 0.820 111 V HN 0.368 nan 8.190 nan 0.000 0.444 112 G N 0.887 109.644 108.800 -0.071 0.000 2.212 112 G HA2 -0.215 3.746 3.960 0.001 0.000 0.255 112 G HA3 -0.215 3.746 3.960 0.001 0.000 0.255 112 G C -0.538 174.615 174.900 0.422 0.000 1.062 112 G CA 0.212 45.400 45.100 0.146 0.000 0.815 112 G HN 0.417 nan 8.290 nan 0.000 0.497 113 F N 1.145 121.143 119.950 0.080 0.000 2.427 113 F HA 0.514 5.042 4.527 0.001 0.000 0.346 113 F C -1.624 174.343 175.800 0.279 0.000 1.120 113 F CA -3.673 54.413 58.000 0.144 0.000 1.033 113 F CB 1.915 40.994 39.000 0.131 0.000 1.126 113 F HN -0.061 nan 8.300 nan 0.000 0.462 114 P HA 0.084 nan 4.420 nan 0.000 0.285 114 P C -0.233 177.356 177.300 0.481 0.000 1.259 114 P CA -0.330 63.011 63.100 0.402 0.000 0.794 114 P CB 1.290 33.130 31.700 0.235 0.000 0.940 115 C N 3.414 122.892 119.300 0.296 0.000 2.648 115 C HA 0.598 5.058 4.460 0.001 0.000 0.419 115 C C 1.189 176.125 174.990 -0.089 0.000 1.352 115 C CA 1.947 60.804 59.018 -0.269 0.000 1.816 115 C CB -1.832 25.674 27.740 -0.390 0.000 2.598 115 C HN 0.908 nan 8.230 nan 0.000 0.598 116 G N 2.619 111.286 108.800 -0.222 0.000 2.470 116 G HA2 0.460 4.420 3.960 0.001 0.000 0.145 116 G HA3 0.460 4.420 3.960 0.001 0.000 0.145 116 G C 0.521 175.000 174.900 -0.703 0.000 1.223 116 G CA 0.575 45.429 45.100 -0.409 0.000 1.058 116 G HN 2.167 nan 8.290 nan 0.000 0.469 117 G N -0.914 106.987 108.800 -1.499 0.000 2.168 117 G HA2 0.161 4.121 3.960 0.001 0.000 0.257 117 G HA3 0.161 4.121 3.960 0.001 0.000 0.257 117 G C 0.735 175.503 174.900 -0.219 0.000 0.997 117 G CA 1.984 46.446 45.100 -1.063 0.000 0.708 117 G HN 2.332 nan 8.290 nan 0.000 0.520 118 T N -2.766 111.704 114.554 -0.141 0.000 2.889 118 T HA 0.811 5.162 4.350 0.001 0.000 0.278 118 T C -0.236 174.512 174.700 0.080 0.000 0.995 118 T CA -0.207 61.837 62.100 -0.094 0.000 0.966 118 T CB 2.199 70.972 68.868 -0.159 0.000 1.237 118 T HN 1.671 nan 8.240 nan 0.000 0.591 119 W N -0.577 120.503 121.300 -0.366 0.000 3.153 119 W HA 0.667 5.327 4.660 0.001 0.000 0.316 119 W C -2.367 173.755 176.519 -0.661 0.000 1.255 119 W CA -0.863 56.057 57.345 -0.708 0.000 1.192 119 W CB 0.810 30.063 29.460 -0.344 0.000 1.400 119 W HN 0.701 nan 8.180 nan 0.000 0.568 120 D N 1.227 121.232 120.400 -0.658 0.000 2.389 120 D HA 0.467 5.107 4.640 0.001 0.000 0.256 120 D C 0.808 176.886 176.300 -0.369 0.000 1.239 120 D CA -0.049 53.715 54.000 -0.392 0.000 0.925 120 D CB 1.707 42.369 40.800 -0.229 0.000 1.145 120 D HN 0.694 nan 8.370 nan 0.000 0.542 121 A N 2.748 125.467 122.820 -0.168 0.000 2.070 121 A HA -0.082 4.238 4.320 0.001 0.000 0.220 121 A C 1.917 179.577 177.584 0.127 0.000 1.159 121 A CA 1.357 53.431 52.037 0.063 0.000 0.656 121 A CB -0.243 18.866 19.000 0.183 0.000 0.800 121 A HN 0.473 nan 8.150 nan 0.000 0.453 122 V N -0.146 119.782 119.914 0.023 0.000 2.244 122 V HA -0.157 3.964 4.120 0.001 0.000 0.244 122 V C 2.408 178.524 176.094 0.037 0.000 1.042 122 V CA 2.224 64.536 62.300 0.020 0.000 1.006 122 V CB -0.511 31.284 31.823 -0.047 0.000 0.641 122 V HN 0.473 nan 8.190 nan 0.000 0.446 123 K N 0.592 120.990 120.400 -0.003 0.000 2.487 123 K HA 0.170 4.490 4.320 0.001 0.000 0.192 123 K C 1.092 177.688 176.600 -0.007 0.000 1.027 123 K CA 0.566 56.852 56.287 -0.001 0.000 1.054 123 K CB -0.377 32.116 32.500 -0.012 0.000 0.824 123 K HN 0.588 nan 8.250 nan 0.000 0.510 124 G N 1.253 110.055 108.800 0.004 0.000 2.289 124 G HA2 -0.248 3.712 3.960 0.001 0.000 0.280 124 G HA3 -0.248 3.712 3.960 0.001 0.000 0.280 124 G C -0.838 174.073 174.900 0.018 0.000 1.089 124 G CA 0.316 45.420 45.100 0.005 0.000 0.939 124 G HN 0.394 nan 8.290 nan 0.000 0.499 125 E N -0.957 119.155 120.200 -0.148 0.000 2.256 125 E HA 0.640 4.991 4.350 0.001 0.000 0.268 125 E C -1.141 175.323 176.600 -0.227 0.000 0.877 125 E CA -0.838 55.555 56.400 -0.012 0.000 0.757 125 E CB 1.656 31.385 29.700 0.049 0.000 1.183 125 E HN 0.276 nan 8.360 nan 0.000 0.418 126 Y N 0.079 120.389 120.300 0.017 0.000 2.442 126 Y HA 0.520 5.071 4.550 0.001 0.000 0.344 126 Y C 0.645 176.609 175.900 0.107 0.000 0.976 126 Y CA -0.893 57.223 58.100 0.026 0.000 1.040 126 Y CB 2.177 40.663 38.460 0.042 0.000 1.228 126 Y HN 0.624 nan 8.280 nan 0.000 0.451 127 G N 1.443 110.405 108.800 0.269 0.000 2.547 127 G HA2 0.460 4.420 3.960 0.001 0.000 0.291 127 G HA3 0.460 4.420 3.960 0.001 0.000 0.291 127 G C -1.554 173.458 174.900 0.186 0.000 1.211 127 G CA -0.562 44.692 45.100 0.256 0.000 0.950 127 G HN 0.492 nan 8.290 nan 0.000 0.504 128 L N 0.567 121.880 121.223 0.151 0.000 2.272 128 L HA 0.576 4.917 4.340 0.001 0.000 0.289 128 L C 0.665 177.621 176.870 0.144 0.000 1.032 128 L CA -0.275 54.639 54.840 0.124 0.000 0.810 128 L CB 1.164 43.328 42.059 0.175 0.000 1.205 128 L HN 0.503 nan 8.230 nan 0.000 0.422 129 S N 3.424 119.199 115.700 0.125 0.000 2.607 129 S HA 0.376 4.847 4.470 0.001 0.000 0.272 129 S C 0.276 175.093 174.600 0.362 0.000 1.166 129 S CA -0.606 57.729 58.200 0.225 0.000 1.021 129 S CB 0.524 63.841 63.200 0.196 0.000 1.113 129 S HN 0.815 nan 8.310 nan 0.000 0.531 130 N N 0.725 119.650 118.700 0.375 0.000 2.371 130 N HA 0.152 4.893 4.740 0.001 0.000 0.243 130 N C -0.703 174.888 175.510 0.135 0.000 1.287 130 N CA 0.259 53.451 53.050 0.237 0.000 0.911 130 N CB 0.014 38.619 38.487 0.197 0.000 1.142 130 N HN 0.481 nan 8.380 nan 0.000 0.451 131 I N 2.291 122.914 120.570 0.088 0.000 2.312 131 I HA 0.071 4.242 4.170 0.001 0.000 0.291 131 I C 0.432 176.644 176.117 0.158 0.000 1.031 131 I CA -0.991 60.347 61.300 0.064 0.000 1.293 131 I CB 0.928 38.917 38.000 -0.019 0.000 1.403 131 I HN 0.225 nan 8.210 nan 0.000 0.484 132 V N 5.665 125.638 119.914 0.098 0.000 2.585 132 V HA 0.250 4.370 4.120 0.001 0.000 0.296 132 V C -0.057 176.115 176.094 0.130 0.000 1.035 132 V CA 0.282 62.634 62.300 0.087 0.000 1.084 132 V CB 0.124 31.954 31.823 0.012 0.000 0.953 132 V HN 0.879 nan 8.190 nan 0.000 0.483 133 H N 2.203 121.246 119.070 -0.046 0.000 2.990 133 H HA 0.724 5.281 4.556 0.001 0.000 0.343 133 H C -0.203 175.098 175.328 -0.045 0.000 1.270 133 H CA -0.108 55.903 56.048 -0.062 0.000 1.118 133 H CB 1.414 31.122 29.762 -0.091 0.000 1.861 133 H HN 0.770 nan 8.280 nan 0.000 0.544 134 T N -1.623 112.928 114.554 -0.005 0.000 2.861 134 T HA 0.151 4.502 4.350 0.001 0.000 0.265 134 T C 0.839 175.539 174.700 0.000 0.000 1.104 134 T CA -0.444 61.632 62.100 -0.039 0.000 0.987 134 T CB 0.730 69.598 68.868 0.000 0.000 2.051 134 T HN 0.497 nan 8.240 nan 0.000 0.570 135 Q N 0.100 119.923 119.800 0.038 0.000 2.376 135 Q HA 0.240 4.581 4.340 0.001 0.000 0.206 135 Q C 1.645 177.697 176.000 0.086 0.000 0.921 135 Q CA 0.877 56.730 55.803 0.082 0.000 0.911 135 Q CB -0.518 28.304 28.738 0.140 0.000 1.032 135 Q HN 1.012 nan 8.270 nan 0.000 0.510 136 G N 1.274 110.091 108.800 0.028 0.000 2.652 136 G HA2 -0.302 3.658 3.960 0.001 0.000 0.318 136 G HA3 -0.302 3.658 3.960 0.001 0.000 0.318 136 G C 0.342 175.307 174.900 0.109 0.000 1.295 136 G CA 0.459 45.523 45.100 -0.061 0.000 0.999 136 G HN 0.422 nan 8.290 nan 0.000 0.548 137 W N 0.352 121.707 121.300 0.092 0.000 3.047 137 W HA 0.348 5.009 4.660 0.001 0.000 0.250 137 W C 2.541 179.119 176.519 0.099 0.000 1.314 137 W CA 0.123 57.522 57.345 0.089 0.000 1.540 137 W CB -0.984 28.532 29.460 0.094 0.000 1.127 137 W HN 0.365 nan 8.180 nan 0.000 0.679 138 I N -0.705 120.045 120.570 0.300 0.000 2.361 138 I HA -0.271 3.899 4.170 0.001 0.000 0.251 138 I C 2.139 178.436 176.117 0.300 0.000 1.133 138 I CA 1.666 63.117 61.300 0.250 0.000 1.413 138 I CB -0.225 37.887 38.000 0.186 0.000 1.073 138 I HN 0.124 nan 8.210 nan 0.000 0.424 139 H N -2.329 116.830 119.070 0.148 0.000 3.943 139 H HA 0.133 4.690 4.556 0.001 0.000 0.265 139 H C -0.020 175.403 175.328 0.158 0.000 1.133 139 H CA -0.246 55.878 56.048 0.127 0.000 1.188 139 H CB 0.936 30.753 29.762 0.092 0.000 1.486 139 H HN 0.242 nan 8.280 nan 0.000 0.795 140 C N 2.998 122.417 119.300 0.199 0.000 2.370 140 C HA 0.246 4.707 4.460 0.001 0.000 0.354 140 C C 1.872 177.013 174.990 0.251 0.000 1.218 140 C CA -0.308 58.840 59.018 0.216 0.000 2.154 140 C CB 0.406 28.264 27.740 0.196 0.000 2.391 140 C HN 0.652 nan 8.230 nan 0.000 0.540 141 H N 2.008 121.155 119.070 0.128 0.000 2.575 141 H HA 0.091 4.648 4.556 0.001 0.000 0.267 141 H C 1.028 176.592 175.328 0.395 0.000 0.966 141 H CA 1.088 57.243 56.048 0.179 0.000 1.165 141 H CB -0.558 29.284 29.762 0.133 0.000 1.433 141 H HN 0.686 nan 8.280 nan 0.000 0.544 142 T N -0.959 113.615 114.554 0.032 0.000 3.266 142 T HA 0.302 4.652 4.350 0.001 0.000 0.278 142 T C -2.548 172.424 174.700 0.452 0.000 1.010 142 T CA -1.314 60.998 62.100 0.353 0.000 0.909 142 T CB 0.423 69.347 68.868 0.095 0.000 1.122 142 T HN 0.171 nan 8.240 nan 0.000 0.536 143 P HA 0.465 nan 4.420 nan 0.000 0.284 143 P C 0.628 178.192 177.300 0.440 0.000 1.253 143 P CA -0.309 62.979 63.100 0.314 0.000 0.800 143 P CB 1.677 33.507 31.700 0.217 0.000 0.961 144 A N 4.121 127.043 122.820 0.170 0.000 1.984 144 A HA 0.180 4.501 4.320 0.001 0.000 0.214 144 A C 1.320 178.988 177.584 0.141 0.000 1.173 144 A CA 0.661 52.751 52.037 0.088 0.000 0.673 144 A CB -0.538 18.288 19.000 -0.291 0.000 0.830 144 A HN 0.696 nan 8.150 nan 0.000 0.453 145 I N -3.900 116.640 120.570 -0.051 0.000 3.206 145 I HA 0.657 4.828 4.170 0.001 0.000 0.313 145 I C -1.338 174.330 176.117 -0.750 0.000 1.103 145 I CA -1.114 60.025 61.300 -0.267 0.000 0.985 145 I CB 1.849 39.698 38.000 -0.252 0.000 1.240 145 I HN -0.060 nan 8.210 nan 0.000 0.464 146 D N 1.571 121.308 120.400 -1.105 0.000 2.280 146 D HA 0.601 5.242 4.640 0.001 0.000 0.236 146 D C 0.640 176.490 176.300 -0.749 0.000 1.082 146 D CA -0.165 53.150 54.000 -1.141 0.000 0.834 146 D CB 2.119 42.193 40.800 -1.211 0.000 1.100 146 D HN 0.720 nan 8.370 nan 0.000 0.486 147 A N 2.881 125.432 122.820 -0.448 0.000 1.832 147 A HA -0.113 4.207 4.320 0.001 0.000 0.214 147 A C 2.182 179.552 177.584 -0.357 0.000 1.200 147 A CA 1.338 53.191 52.037 -0.307 0.000 0.610 147 A CB -0.878 18.088 19.000 -0.056 0.000 0.842 147 A HN 0.579 nan 8.150 nan 0.000 0.444 148 S N -0.413 115.166 115.700 -0.201 0.000 2.368 148 S HA -0.168 4.303 4.470 0.001 0.000 0.226 148 S C 2.065 176.514 174.600 -0.251 0.000 1.044 148 S CA 1.594 59.679 58.200 -0.192 0.000 1.062 148 S CB -0.885 62.307 63.200 -0.013 0.000 0.931 148 S HN 0.816 nan 8.310 nan 0.000 0.440 149 G N 1.335 109.982 108.800 -0.255 0.000 2.459 149 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 149 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 149 G C 1.356 175.969 174.900 -0.478 0.000 1.183 149 G CA 0.996 45.961 45.100 -0.225 0.000 0.776 149 G HN 0.515 nan 8.290 nan 0.000 0.552 150 I N 0.324 120.348 120.570 -0.910 0.000 2.226 150 I HA -0.162 4.009 4.170 0.001 0.000 0.245 150 I C 2.799 178.678 176.117 -0.396 0.000 1.100 150 I CA 0.456 61.300 61.300 -0.760 0.000 1.374 150 I CB -0.297 37.165 38.000 -0.896 0.000 1.057 150 I HN 0.036 nan 8.210 nan 0.000 0.413 151 V N 1.197 120.863 119.914 -0.414 0.000 2.255 151 V HA -0.317 3.803 4.120 0.001 0.000 0.247 151 V C 2.566 178.529 176.094 -0.218 0.000 1.051 151 V CA 2.202 64.291 62.300 -0.352 0.000 1.018 151 V CB -0.714 30.738 31.823 -0.619 0.000 0.641 151 V HN 0.389 nan 8.190 nan 0.000 0.445 152 K N 1.466 121.753 120.400 -0.188 0.000 2.032 152 K HA -0.152 4.168 4.320 0.001 0.000 0.209 152 K C 2.024 178.606 176.600 -0.030 0.000 1.048 152 K CA 2.143 58.380 56.287 -0.083 0.000 0.927 152 K CB -0.929 31.546 32.500 -0.040 0.000 0.712 152 K HN 0.368 nan 8.250 nan 0.000 0.441 153 A N 0.047 122.856 122.820 -0.019 0.000 1.933 153 A HA -0.077 4.244 4.320 0.001 0.000 0.218 153 A C 2.332 179.933 177.584 0.028 0.000 1.175 153 A CA 1.853 53.918 52.037 0.046 0.000 0.628 153 A CB -0.598 18.483 19.000 0.135 0.000 0.814 153 A HN 0.156 nan 8.150 nan 0.000 0.444 154 V N -0.569 119.335 119.914 -0.016 0.000 2.591 154 V HA -0.160 3.960 4.120 0.001 0.000 0.249 154 V C 2.503 178.621 176.094 0.039 0.000 1.053 154 V CA 1.548 63.851 62.300 0.005 0.000 1.068 154 V CB -0.511 31.290 31.823 -0.036 0.000 0.689 154 V HN 0.453 nan 8.190 nan 0.000 0.462 155 M N -0.423 119.188 119.600 0.020 0.000 2.254 155 M HA -0.062 4.419 4.480 0.001 0.000 0.265 155 M C 1.858 178.242 176.300 0.140 0.000 1.066 155 M CA 1.213 56.553 55.300 0.065 0.000 1.123 155 M CB -1.237 31.364 32.600 0.001 0.000 1.388 155 M HN 0.299 nan 8.290 nan 0.000 0.425 156 D N 0.493 120.948 120.400 0.093 0.000 2.104 156 D HA -0.167 4.474 4.640 0.001 0.000 0.194 156 D C 1.973 178.338 176.300 0.109 0.000 0.994 156 D CA 1.147 55.196 54.000 0.082 0.000 0.830 156 D CB -0.057 40.764 40.800 0.034 0.000 0.959 156 D HN 0.262 nan 8.370 nan 0.000 0.452 157 E N -0.043 120.219 120.200 0.103 0.000 2.153 157 E HA -0.050 4.300 4.350 0.001 0.000 0.194 157 E C 1.907 178.615 176.600 0.181 0.000 0.988 157 E CA 0.431 56.900 56.400 0.115 0.000 0.811 157 E CB -0.000 29.756 29.700 0.094 0.000 0.746 157 E HN 0.372 nan 8.360 nan 0.000 0.466 158 L N -0.220 121.140 121.223 0.227 0.000 2.769 158 L HA 0.123 4.464 4.340 0.001 0.000 0.240 158 L C 1.718 178.806 176.870 0.363 0.000 1.163 158 L CA -0.268 54.787 54.840 0.359 0.000 0.962 158 L CB -0.135 42.099 42.059 0.291 0.000 1.258 158 L HN 0.031 nan 8.230 nan 0.000 0.513 159 Y N 2.386 122.771 120.300 0.141 0.000 2.139 159 Y HA -0.372 4.178 4.550 0.001 0.000 0.282 159 Y C 2.585 178.556 175.900 0.118 0.000 1.179 159 Y CA 2.420 60.591 58.100 0.118 0.000 1.161 159 Y CB 0.082 38.574 38.460 0.054 0.000 0.970 159 Y HN 0.441 nan 8.280 nan 0.000 0.511 160 E N -1.267 119.035 120.200 0.170 0.000 2.219 160 E HA -0.310 4.041 4.350 0.001 0.000 0.198 160 E C 1.571 178.086 176.600 -0.142 0.000 0.998 160 E CA 1.926 58.298 56.400 -0.047 0.000 0.818 160 E CB -1.051 28.518 29.700 -0.217 0.000 0.741 160 E HN 0.715 nan 8.360 nan 0.000 0.477 161 Y N -0.841 119.509 120.300 0.083 0.000 2.475 161 Y HA 0.040 4.591 4.550 0.001 0.000 0.289 161 Y C 1.925 177.870 175.900 0.076 0.000 1.121 161 Y CA 0.576 58.725 58.100 0.081 0.000 1.257 161 Y CB -0.096 38.425 38.460 0.101 0.000 1.026 161 Y HN 0.073 nan 8.280 nan 0.000 0.555 162 F N 0.881 120.842 119.950 0.020 0.000 2.206 162 F HA -0.154 4.373 4.527 0.001 0.000 0.298 162 F C 2.393 178.132 175.800 -0.101 0.000 1.090 162 F CA 1.680 59.645 58.000 -0.057 0.000 1.323 162 F CB -0.234 38.654 39.000 -0.186 0.000 1.028 162 F HN 0.005 nan 8.300 nan 0.000 0.492 163 T N -2.838 111.691 114.554 -0.042 0.000 3.100 163 T HA 0.085 4.436 4.350 0.001 0.000 0.253 163 T C 0.173 174.802 174.700 -0.118 0.000 1.118 163 T CA 0.250 62.300 62.100 -0.084 0.000 1.058 163 T CB -0.062 68.763 68.868 -0.073 0.000 0.953 163 T HN 0.194 nan 8.240 nan 0.000 0.515 164 D N -0.099 120.254 120.400 -0.079 0.000 2.570 164 D HA 0.243 4.884 4.640 0.001 0.000 0.244 164 D C -1.529 174.806 176.300 0.059 0.000 1.178 164 D CA -0.865 53.075 54.000 -0.099 0.000 0.881 164 D CB 1.344 42.099 40.800 -0.074 0.000 1.453 164 D HN 0.326 nan 8.370 nan 0.000 0.447 165 H N 1.553 120.622 119.070 -0.001 0.000 2.788 165 H HA 0.303 4.860 4.556 0.001 0.000 0.254 165 H C 0.358 175.728 175.328 0.070 0.000 1.541 165 H CA -0.160 55.914 56.048 0.043 0.000 1.295 165 H CB 0.871 30.634 29.762 0.002 0.000 1.592 165 H HN 0.034 nan 8.280 nan 0.000 0.545 166 K N 1.765 122.310 120.400 0.241 0.000 2.355 166 K HA 0.207 4.527 4.320 0.001 0.000 0.198 166 K C -0.084 176.621 176.600 0.175 0.000 1.039 166 K CA 0.117 56.516 56.287 0.186 0.000 1.075 166 K CB 0.890 33.498 32.500 0.180 0.000 0.870 166 K HN 0.387 nan 8.250 nan 0.000 0.540 167 L N 1.172 122.508 121.223 0.188 0.000 2.334 167 L HA 0.304 4.645 4.340 0.001 0.000 0.270 167 L C -1.892 175.006 176.870 0.046 0.000 1.018 167 L CA -2.068 52.801 54.840 0.048 0.000 0.811 167 L CB 1.361 43.490 42.059 0.116 0.000 1.271 167 L HN -0.189 nan 8.230 nan 0.000 0.443 168 P HA 0.154 nan 4.420 nan 0.000 0.251 168 P C -0.319 176.895 177.300 -0.144 0.000 1.223 168 P CA 0.393 63.417 63.100 -0.126 0.000 0.796 168 P CB 0.755 32.278 31.700 -0.296 0.000 1.068 169 A N -1.061 121.598 122.820 -0.269 0.000 2.581 169 A HA 0.638 4.959 4.320 0.001 0.000 0.290 169 A C -0.808 176.293 177.584 -0.805 0.000 1.119 169 A CA -0.845 50.720 52.037 -0.786 0.000 0.670 169 A CB 0.403 19.299 19.000 -0.173 0.000 1.280 169 A HN 0.008 nan 8.150 nan 0.000 0.425 170 M N 0.441 119.451 119.600 -0.983 0.000 2.248 170 M HA 0.397 4.877 4.480 0.001 0.000 0.345 170 M C -0.741 175.317 176.300 -0.403 0.000 1.243 170 M CA 0.453 55.417 55.300 -0.561 0.000 1.090 170 M CB 0.122 32.410 32.600 -0.521 0.000 1.683 170 M HN 0.815 nan 8.290 nan 0.000 0.450 171 C N 6.571 125.665 119.300 -0.343 0.000 2.522 171 C HA 0.610 5.071 4.460 0.001 0.000 0.344 171 C C -0.981 173.834 174.990 -0.292 0.000 1.104 171 C CA -0.829 57.942 59.018 -0.411 0.000 1.317 171 C CB 0.744 28.213 27.740 -0.452 0.000 1.896 171 C HN 0.901 nan 8.230 nan 0.000 0.443 172 R N 5.260 125.588 120.500 -0.287 0.000 2.294 172 R HA 0.635 4.975 4.340 0.001 0.000 0.319 172 R C -0.763 175.436 176.300 -0.168 0.000 0.984 172 R CA -0.525 55.453 56.100 -0.203 0.000 0.861 172 R CB 0.909 31.091 30.300 -0.197 0.000 1.104 172 R HN 0.744 nan 8.270 nan 0.000 0.451 173 I N 1.574 122.076 120.570 -0.112 0.000 2.378 173 I HA 0.310 4.481 4.170 0.001 0.000 0.291 173 I C -0.170 175.908 176.117 -0.064 0.000 0.992 173 I CA -0.328 60.917 61.300 -0.091 0.000 1.154 173 I CB 1.861 39.820 38.000 -0.069 0.000 1.315 173 I HN 0.392 nan 8.210 nan 0.000 0.448 174 S N 6.773 122.432 115.700 -0.068 0.000 2.548 174 S HA 0.690 5.161 4.470 0.001 0.000 0.286 174 S C -0.813 173.756 174.600 -0.052 0.000 1.098 174 S CA -0.669 57.502 58.200 -0.049 0.000 0.930 174 S CB 2.511 65.675 63.200 -0.059 0.000 1.070 174 S HN 0.495 nan 8.310 nan 0.000 0.480 175 L N 2.095 123.296 121.223 -0.036 0.000 2.365 175 L HA 0.896 5.237 4.340 0.001 0.000 0.273 175 L C -0.921 175.928 176.870 -0.034 0.000 1.000 175 L CA -0.497 54.307 54.840 -0.060 0.000 0.819 175 L CB 1.439 43.436 42.059 -0.105 0.000 1.284 175 L HN 0.835 nan 8.230 nan 0.000 0.418 176 A N 2.938 125.728 122.820 -0.051 0.000 2.343 176 A HA 0.458 4.778 4.320 0.001 0.000 0.308 176 A C 0.390 177.936 177.584 -0.063 0.000 1.092 176 A CA -0.617 51.400 52.037 -0.033 0.000 0.751 176 A CB 0.935 19.928 19.000 -0.010 0.000 1.203 176 A HN 0.984 nan 8.150 nan 0.000 0.452 177 C N 0.492 119.757 119.300 -0.059 0.000 2.576 177 C HA 0.420 4.880 4.460 0.001 0.000 0.267 177 C C 1.095 176.063 174.990 -0.038 0.000 1.364 177 C CA -0.311 58.656 59.018 -0.085 0.000 1.723 177 C CB -2.768 24.908 27.740 -0.106 0.000 1.778 177 C HN 1.100 nan 8.230 nan 0.000 0.572 178 C N -1.949 117.341 119.300 -0.016 0.000 3.266 178 C HA 0.844 5.304 4.460 0.001 0.000 0.369 178 C C 1.441 176.428 174.990 -0.005 0.000 1.580 178 C CA 0.013 59.028 59.018 -0.006 0.000 1.165 178 C CB 0.938 28.714 27.740 0.061 0.000 1.835 178 C HN 0.320 nan 8.230 nan 0.000 0.433 179 A N 0.659 123.481 122.820 0.004 0.000 2.123 179 A HA 0.087 4.407 4.320 0.001 0.000 0.214 179 A C 1.448 179.014 177.584 -0.030 0.000 1.152 179 A CA 1.510 53.537 52.037 -0.016 0.000 0.728 179 A CB -1.008 17.984 19.000 -0.013 0.000 0.814 179 A HN 1.178 nan 8.150 nan 0.000 0.464 180 N N -0.956 117.739 118.700 -0.008 0.000 2.383 180 N HA 0.071 4.811 4.740 0.001 0.000 0.192 180 N C 0.389 175.893 175.510 -0.009 0.000 1.141 180 N CA 0.129 53.167 53.050 -0.020 0.000 0.851 180 N CB -0.809 37.677 38.487 -0.001 0.000 0.976 180 N HN 0.354 nan 8.380 nan 0.000 0.465 181 M N -0.141 119.463 119.600 0.006 0.000 2.259 181 M HA -0.236 4.244 4.480 0.001 0.000 0.188 181 M C -0.705 175.635 176.300 0.066 0.000 0.665 181 M CA 0.007 55.330 55.300 0.039 0.000 0.464 181 M CB -2.039 30.603 32.600 0.071 0.000 1.063 181 M HN 0.319 nan 8.290 nan 0.000 0.912 182 C N 1.160 120.485 119.300 0.041 0.000 2.597 182 C HA 0.448 4.908 4.460 0.001 0.000 0.412 182 C C 1.555 176.568 174.990 0.037 0.000 1.348 182 C CA 0.562 59.603 59.018 0.039 0.000 1.769 182 C CB -0.764 26.992 27.740 0.027 0.000 2.641 182 C HN 1.032 nan 8.230 nan 0.000 0.612 183 G N 1.841 110.661 108.800 0.033 0.000 2.710 183 G HA2 0.308 4.268 3.960 0.001 0.000 0.668 183 G HA3 0.308 4.268 3.960 0.001 0.000 0.668 183 G C -0.022 174.883 174.900 0.008 0.000 1.320 183 G CA -0.089 45.017 45.100 0.010 0.000 0.860 183 G HN 1.792 nan 8.290 nan 0.000 0.538 184 A N -0.459 122.309 122.820 -0.087 0.000 2.684 184 A HA 0.601 4.921 4.320 0.001 0.000 0.288 184 A C 1.951 179.354 177.584 -0.302 0.000 1.337 184 A CA 1.123 52.991 52.037 -0.281 0.000 0.946 184 A CB -0.152 18.715 19.000 -0.222 0.000 1.093 184 A HN 1.665 nan 8.150 nan 0.000 0.543 185 V N 0.872 120.704 119.914 -0.138 0.000 2.453 185 V HA -0.293 3.827 4.120 0.001 0.000 0.252 185 V C 2.418 178.469 176.094 -0.071 0.000 1.068 185 V CA 2.199 64.455 62.300 -0.073 0.000 1.070 185 V CB -1.219 30.602 31.823 -0.002 0.000 0.664 185 V HN 0.944 nan 8.190 nan 0.000 0.461 186 H N 0.403 119.446 119.070 -0.044 0.000 2.563 186 H HA 0.342 4.898 4.556 0.001 0.000 0.272 186 H C 0.842 176.146 175.328 -0.040 0.000 1.005 186 H CA 0.881 56.901 56.048 -0.047 0.000 1.171 186 H CB -0.060 29.672 29.762 -0.050 0.000 1.351 186 H HN 0.471 nan 8.280 nan 0.000 0.602 187 A N 1.035 123.700 122.820 -0.259 0.000 3.216 187 A HA 0.448 4.769 4.320 0.001 0.000 0.321 187 A C -0.271 177.214 177.584 -0.165 0.000 1.042 187 A CA -0.095 51.836 52.037 -0.178 0.000 0.838 187 A CB 0.421 19.300 19.000 -0.203 0.000 1.136 187 A HN 0.372 nan 8.150 nan 0.000 0.483 188 S N -0.045 115.576 115.700 -0.133 0.000 2.556 188 S HA 0.460 4.931 4.470 0.001 0.000 0.271 188 S C -0.082 174.430 174.600 -0.147 0.000 1.135 188 S CA -0.201 57.914 58.200 -0.143 0.000 0.858 188 S CB 1.177 64.300 63.200 -0.130 0.000 1.114 188 S HN 0.293 nan 8.310 nan 0.000 0.468 189 D N 1.505 121.787 120.400 -0.196 0.000 2.144 189 D HA 0.155 4.796 4.640 0.001 0.000 0.199 189 D C 0.096 176.278 176.300 -0.197 0.000 0.984 189 D CA 1.517 55.367 54.000 -0.249 0.000 0.834 189 D CB -0.078 40.486 40.800 -0.393 0.000 0.955 189 D HN 0.552 nan 8.370 nan 0.000 0.465 190 I N -0.037 120.438 120.570 -0.159 0.000 2.534 190 I HA 0.453 4.624 4.170 0.001 0.000 0.286 190 I C -1.233 174.834 176.117 -0.083 0.000 1.094 190 I CA -0.843 60.396 61.300 -0.101 0.000 1.055 190 I CB 2.203 40.143 38.000 -0.100 0.000 1.225 190 I HN -0.157 nan 8.210 nan 0.000 0.435 191 A N 7.465 130.249 122.820 -0.060 0.000 2.342 191 A HA 0.891 5.212 4.320 0.001 0.000 0.323 191 A C -0.782 176.771 177.584 -0.051 0.000 1.125 191 A CA -0.453 51.550 52.037 -0.056 0.000 0.785 191 A CB 0.923 19.896 19.000 -0.045 0.000 1.221 191 A HN 0.662 nan 8.150 nan 0.000 0.463 192 I N 2.569 123.100 120.570 -0.065 0.000 2.355 192 I HA 0.432 4.602 4.170 0.001 0.000 0.288 192 I C -0.898 175.171 176.117 -0.080 0.000 0.999 192 I CA -0.679 60.574 61.300 -0.080 0.000 1.163 192 I CB 1.837 39.769 38.000 -0.114 0.000 1.316 192 I HN 0.281 nan 8.210 nan 0.000 0.454 193 V N 5.311 125.185 119.914 -0.067 0.000 2.443 193 V HA 0.489 4.609 4.120 0.001 0.000 0.293 193 V C 0.612 176.671 176.094 -0.058 0.000 1.021 193 V CA -0.710 61.557 62.300 -0.054 0.000 0.848 193 V CB 1.541 33.344 31.823 -0.033 0.000 0.998 193 V HN 0.867 nan 8.190 nan 0.000 0.424 194 G N 4.997 113.753 108.800 -0.074 0.000 2.442 194 G HA2 0.618 4.578 3.960 0.001 0.000 0.249 194 G HA3 0.618 4.578 3.960 0.001 0.000 0.249 194 G C -0.467 174.383 174.900 -0.083 0.000 1.263 194 G CA -0.140 44.914 45.100 -0.076 0.000 0.846 194 G HN 0.948 nan 8.290 nan 0.000 0.555 195 I N -1.267 119.259 120.570 -0.074 0.000 2.894 195 I HA 0.528 4.698 4.170 0.001 0.000 0.302 195 I C -0.773 175.252 176.117 -0.154 0.000 1.188 195 I CA -1.338 59.915 61.300 -0.079 0.000 1.014 195 I CB 2.377 40.424 38.000 0.079 0.000 1.242 195 I HN 0.392 nan 8.210 nan 0.000 0.430 196 H N 2.940 122.081 119.070 0.118 0.000 2.496 196 H HA 0.545 5.102 4.556 0.001 0.000 0.342 196 H C -0.382 174.941 175.328 -0.009 0.000 1.170 196 H CA -0.701 55.380 56.048 0.055 0.000 1.274 196 H CB 2.000 31.759 29.762 -0.005 0.000 1.538 196 H HN 0.592 nan 8.280 nan 0.000 0.542 197 R N -0.084 120.311 120.500 -0.175 0.000 2.531 197 R HA 0.112 4.452 4.340 0.001 0.000 0.316 197 R C -0.177 175.341 176.300 -1.303 0.000 0.955 197 R CA -0.010 55.619 56.100 -0.785 0.000 1.120 197 R CB 0.717 30.695 30.300 -0.535 0.000 1.361 197 R HN 0.560 nan 8.270 nan 0.000 0.534 198 T N 0.145 114.297 114.554 -0.670 0.000 2.797 198 T HA 0.459 4.809 4.350 0.001 0.000 0.279 198 T C -2.596 172.053 174.700 -0.084 0.000 0.991 198 T CA -2.410 59.451 62.100 -0.398 0.000 0.979 198 T CB 2.467 71.218 68.868 -0.196 0.000 0.943 198 T HN -0.190 nan 8.240 nan 0.000 0.444 199 P HA 0.299 nan 4.420 nan 0.000 0.272 199 P C -2.526 174.780 177.300 0.010 0.000 1.230 199 P CA -1.518 61.683 63.100 0.168 0.000 0.788 199 P CB -0.353 31.441 31.700 0.157 0.000 0.949 200 P HA 0.273 nan 4.420 nan 0.000 0.274 200 P C -0.368 176.918 177.300 -0.024 0.000 1.231 200 P CA 0.054 63.120 63.100 -0.057 0.000 0.790 200 P CB 0.675 32.349 31.700 -0.044 0.000 0.951 201 I N 3.039 123.594 120.570 -0.025 0.000 2.371 201 I HA 0.213 4.383 4.170 0.001 0.000 0.282 201 I C -2.112 174.010 176.117 0.009 0.000 1.031 201 I CA -2.560 58.736 61.300 -0.006 0.000 1.180 201 I CB 1.123 39.119 38.000 -0.007 0.000 1.336 201 I HN 0.071 nan 8.210 nan 0.000 0.467 202 P HA -0.103 nan 4.420 nan 0.000 0.258 202 P C -0.438 176.877 177.300 0.025 0.000 1.172 202 P CA 0.281 63.394 63.100 0.022 0.000 0.762 202 P CB 0.217 31.927 31.700 0.016 0.000 0.764 203 N N 3.595 122.318 118.700 0.037 0.000 2.558 203 N HA 0.025 4.765 4.740 0.001 0.000 0.233 203 N C 0.306 175.836 175.510 0.032 0.000 1.038 203 N CA -0.064 53.008 53.050 0.037 0.000 0.934 203 N CB 0.259 38.777 38.487 0.051 0.000 1.175 203 N HN 0.148 nan 8.380 nan 0.000 0.512 204 D N 2.091 122.505 120.400 0.023 0.000 2.144 204 D HA -0.202 4.439 4.640 0.001 0.000 0.199 204 D C 1.388 177.700 176.300 0.019 0.000 0.984 204 D CA 1.149 55.161 54.000 0.019 0.000 0.834 204 D CB 0.278 41.086 40.800 0.014 0.000 0.955 204 D HN 0.778 nan 8.370 nan 0.000 0.465 205 E N 0.611 120.823 120.200 0.020 0.000 2.047 205 E HA -0.145 4.206 4.350 0.001 0.000 0.191 205 E C 1.971 178.584 176.600 0.022 0.000 0.987 205 E CA 1.193 57.604 56.400 0.018 0.000 0.799 205 E CB -0.026 29.684 29.700 0.017 0.000 0.752 205 E HN 0.148 nan 8.360 nan 0.000 0.449 206 A N 1.019 123.857 122.820 0.029 0.000 1.930 206 A HA -0.106 4.215 4.320 0.001 0.000 0.217 206 A C 2.206 179.808 177.584 0.031 0.000 1.175 206 A CA 1.207 53.265 52.037 0.034 0.000 0.627 206 A CB -0.602 18.429 19.000 0.052 0.000 0.815 206 A HN 0.369 nan 8.150 nan 0.000 0.443 207 I N -0.777 119.812 120.570 0.031 0.000 2.163 207 I HA -0.305 3.866 4.170 0.001 0.000 0.243 207 I C 2.821 178.949 176.117 0.017 0.000 1.085 207 I CA 1.486 62.802 61.300 0.026 0.000 1.347 207 I CB -0.318 37.697 38.000 0.025 0.000 1.044 207 I HN 0.306 nan 8.210 nan 0.000 0.408 208 R N 0.672 121.182 120.500 0.015 0.000 2.073 208 R HA -0.172 4.169 4.340 0.001 0.000 0.234 208 R C 2.336 178.642 176.300 0.010 0.000 1.134 208 R CA 1.432 57.539 56.100 0.011 0.000 0.952 208 R CB -0.261 30.045 30.300 0.010 0.000 0.850 208 R HN 0.336 nan 8.270 nan 0.000 0.433 209 K N -0.588 119.819 120.400 0.011 0.000 2.097 209 K HA -0.078 4.242 4.320 0.001 0.000 0.205 209 K C 1.851 178.455 176.600 0.007 0.000 1.050 209 K CA 1.770 58.063 56.287 0.009 0.000 0.938 209 K CB 0.153 32.660 32.500 0.011 0.000 0.718 209 K HN 0.332 nan 8.250 nan 0.000 0.442 210 T N -3.634 110.925 114.554 0.008 0.000 2.986 210 T HA 0.180 4.530 4.350 0.001 0.000 0.264 210 T C 0.392 175.092 174.700 0.001 0.000 0.964 210 T CA -0.557 61.545 62.100 0.004 0.000 0.895 210 T CB -0.032 68.838 68.868 0.004 0.000 1.163 210 T HN -0.027 nan 8.240 nan 0.000 0.517 211 c N 2.988 121.591 118.600 0.005 0.000 2.322 211 c HA 0.637 5.207 4.570 0.001 0.000 0.324 211 c C 0.206 174.298 174.090 0.003 0.000 1.284 211 c CA -1.214 55.118 56.329 0.004 0.000 1.606 211 c CB 0.908 43.423 42.510 0.010 0.000 2.251 211 c HN 0.451 nan 8.230 nan 0.000 0.502 212 E N 2.612 122.813 120.200 0.001 0.000 2.166 212 E HA 0.164 4.515 4.350 0.001 0.000 0.279 212 E C 0.609 177.210 176.600 0.002 0.000 1.095 212 E CA 0.067 56.468 56.400 0.001 0.000 0.888 212 E CB 0.499 30.198 29.700 -0.000 0.000 1.041 212 E HN 0.648 nan 8.360 nan 0.000 0.414 213 I N 6.558 127.129 120.570 0.003 0.000 2.113 213 I HA -0.217 3.953 4.170 0.001 0.000 0.238 213 I C -0.805 175.312 176.117 0.001 0.000 1.070 213 I CA 0.828 62.130 61.300 0.003 0.000 1.332 213 I CB -1.253 36.749 38.000 0.003 0.000 1.044 213 I HN 0.439 nan 8.210 nan 0.000 0.402 214 P HA -0.187 nan 4.420 nan 0.000 0.216 214 P C 1.807 179.106 177.300 -0.002 0.000 1.153 214 P CA 2.123 65.222 63.100 -0.002 0.000 0.858 214 P CB -0.125 31.574 31.700 -0.001 0.000 0.789 215 S N -2.381 113.318 115.700 -0.001 0.000 2.428 215 S HA -0.090 4.380 4.470 0.001 0.000 0.230 215 S C 1.837 176.437 174.600 -0.000 0.000 1.014 215 S CA 1.577 59.776 58.200 -0.001 0.000 0.957 215 S CB -1.790 61.410 63.200 0.000 0.000 0.784 215 S HN 0.101 nan 8.310 nan 0.000 0.499 216 T N 2.570 117.124 114.554 0.001 0.000 2.737 216 T HA -0.016 4.334 4.350 0.001 0.000 0.265 216 T C 1.915 176.615 174.700 0.001 0.000 1.038 216 T CA 1.393 63.495 62.100 0.003 0.000 1.144 216 T CB -0.681 68.191 68.868 0.007 0.000 0.866 216 T HN 0.274 nan 8.240 nan 0.000 0.434 217 V N 1.902 121.814 119.914 -0.002 0.000 2.287 217 V HA -0.205 3.916 4.120 0.001 0.000 0.248 217 V C 2.881 178.968 176.094 -0.011 0.000 1.053 217 V CA 1.812 64.108 62.300 -0.007 0.000 1.027 217 V CB -1.161 30.658 31.823 -0.008 0.000 0.646 217 V HN 0.562 nan 8.190 nan 0.000 0.447 218 A N -0.448 122.366 122.820 -0.009 0.000 2.121 218 A HA 0.085 4.405 4.320 0.001 0.000 0.218 218 A C 2.269 179.847 177.584 -0.011 0.000 1.154 218 A CA 1.477 53.507 52.037 -0.012 0.000 0.679 218 A CB -0.486 18.509 19.000 -0.008 0.000 0.795 218 A HN 0.574 nan 8.150 nan 0.000 0.458 219 A N -1.431 121.385 122.820 -0.006 0.000 2.119 219 A HA 0.043 4.363 4.320 0.001 0.000 0.216 219 A C 1.301 178.882 177.584 -0.004 0.000 1.152 219 A CA 0.757 52.793 52.037 -0.002 0.000 0.708 219 A CB -0.963 18.039 19.000 0.004 0.000 0.805 219 A HN 0.622 nan 8.150 nan 0.000 0.460 220 C N 1.590 120.882 119.300 -0.014 0.000 2.540 220 C HA 0.443 4.903 4.460 0.001 0.000 0.377 220 C C -0.868 174.094 174.990 -0.045 0.000 1.274 220 C CA -1.520 57.483 59.018 -0.024 0.000 1.718 220 C CB 0.008 27.731 27.740 -0.030 0.000 2.391 220 C HN 0.421 nan 8.230 nan 0.000 0.565 221 P HA -0.042 nan 4.420 nan 0.000 0.226 221 P C 1.227 178.422 177.300 -0.174 0.000 1.153 221 P CA 1.498 64.533 63.100 -0.109 0.000 0.777 221 P CB -0.001 31.650 31.700 -0.082 0.000 0.794 222 T N -6.195 108.278 114.554 -0.136 0.000 3.054 222 T HA 0.387 4.737 4.350 0.001 0.000 0.255 222 T C 1.434 176.071 174.700 -0.105 0.000 1.035 222 T CA 0.287 62.300 62.100 -0.145 0.000 0.941 222 T CB -0.618 68.167 68.868 -0.138 0.000 1.026 222 T HN 0.175 nan 8.240 nan 0.000 0.533 223 G N 1.222 109.972 108.800 -0.083 0.000 2.198 223 G HA2 -0.184 3.776 3.960 0.001 0.000 0.260 223 G HA3 -0.184 3.776 3.960 0.001 0.000 0.260 223 G C 0.930 175.798 174.900 -0.053 0.000 1.025 223 G CA 0.067 45.130 45.100 -0.062 0.000 0.769 223 G HN 1.082 nan 8.290 nan 0.000 0.507 224 A N -1.000 121.787 122.820 -0.055 0.000 2.167 224 A HA 0.579 4.900 4.320 0.001 0.000 0.214 224 A C 1.226 178.791 177.584 -0.032 0.000 1.151 224 A CA 0.704 52.713 52.037 -0.047 0.000 0.735 224 A CB 0.115 19.081 19.000 -0.058 0.000 0.802 224 A HN 0.683 nan 8.150 nan 0.000 0.467 225 L N 0.154 121.360 121.223 -0.028 0.000 2.309 225 L HA 0.451 4.792 4.340 0.001 0.000 0.282 225 L C -0.260 176.601 176.870 -0.017 0.000 1.036 225 L CA -0.402 54.428 54.840 -0.017 0.000 0.806 225 L CB 1.593 43.645 42.059 -0.012 0.000 1.220 225 L HN 0.087 nan 8.230 nan 0.000 0.429 226 K N 3.573 123.966 120.400 -0.012 0.000 2.375 226 K HA 0.509 4.829 4.320 0.001 0.000 0.249 226 K C -2.581 174.015 176.600 -0.007 0.000 0.942 226 K CA -1.707 54.573 56.287 -0.011 0.000 0.806 226 K CB 2.580 35.072 32.500 -0.012 0.000 1.227 226 K HN 0.273 nan 8.250 nan 0.000 0.430 227 P HA 0.057 nan 4.420 nan 0.000 0.275 227 P C -1.100 176.199 177.300 -0.003 0.000 1.228 227 P CA -0.085 63.014 63.100 -0.003 0.000 0.786 227 P CB 0.699 32.397 31.700 -0.003 0.000 0.927 228 D N 2.803 123.203 120.400 -0.001 0.000 2.458 228 D HA 0.159 4.800 4.640 0.001 0.000 0.258 228 D C 1.426 177.726 176.300 0.000 0.000 1.134 228 D CA -0.411 53.589 54.000 -0.001 0.000 0.915 228 D CB 0.284 41.084 40.800 0.000 0.000 1.028 228 D HN 0.012 nan 8.370 nan 0.000 0.508 229 M N 1.828 121.427 119.600 -0.001 0.000 2.106 229 M HA -0.188 4.293 4.480 0.001 0.000 0.259 229 M C 1.648 177.948 176.300 0.000 0.000 1.068 229 M CA 1.368 56.668 55.300 -0.000 0.000 1.100 229 M CB -0.937 31.663 32.600 -0.001 0.000 1.351 229 M HN 0.324 nan 8.290 nan 0.000 0.404 230 K N 0.929 121.329 120.400 0.000 0.000 2.009 230 K HA -0.135 4.186 4.320 0.001 0.000 0.210 230 K C 1.190 177.790 176.600 0.001 0.000 1.049 230 K CA 1.589 57.876 56.287 0.000 0.000 0.929 230 K CB -0.896 31.604 32.500 -0.000 0.000 0.714 230 K HN 0.515 nan 8.250 nan 0.000 0.440 231 N N 0.445 119.146 118.700 0.002 0.000 2.235 231 N HA 0.068 4.809 4.740 0.001 0.000 0.209 231 N C -0.855 174.657 175.510 0.004 0.000 1.122 231 N CA -0.121 52.931 53.050 0.003 0.000 0.845 231 N CB 0.370 38.859 38.487 0.004 0.000 1.004 231 N HN 0.085 nan 8.380 nan 0.000 0.499 232 K N -0.177 120.225 120.400 0.003 0.000 3.096 232 K HA -0.212 4.108 4.320 0.001 0.000 0.266 232 K C -0.204 176.399 176.600 0.006 0.000 1.043 232 K CA 0.719 57.008 56.287 0.004 0.000 0.758 232 K CB -1.739 30.763 32.500 0.004 0.000 1.260 232 K HN 0.301 nan 8.250 nan 0.000 0.481 233 T N -1.212 113.346 114.554 0.006 0.000 2.618 233 T HA 0.764 5.114 4.350 0.001 0.000 0.286 233 T C -1.182 173.522 174.700 0.006 0.000 1.027 233 T CA -0.861 61.243 62.100 0.008 0.000 1.063 233 T CB 1.316 70.190 68.868 0.009 0.000 1.440 233 T HN 0.185 nan 8.240 nan 0.000 0.505 234 I N 1.532 122.107 120.570 0.008 0.000 2.569 234 I HA 0.516 4.686 4.170 0.001 0.000 0.296 234 I C -0.242 175.878 176.117 0.005 0.000 1.028 234 I CA -0.935 60.368 61.300 0.006 0.000 1.082 234 I CB 2.071 40.077 38.000 0.009 0.000 1.264 234 I HN 0.383 nan 8.210 nan 0.000 0.429 235 K N 4.333 124.734 120.400 0.001 0.000 2.270 235 K HA 0.584 4.904 4.320 0.001 0.000 0.255 235 K C -1.281 175.317 176.600 -0.004 0.000 0.936 235 K CA -0.741 55.546 56.287 -0.001 0.000 0.809 235 K CB 3.058 35.556 32.500 -0.003 0.000 1.131 235 K HN 0.343 nan 8.250 nan 0.000 0.427 236 V N 2.504 122.416 119.914 -0.003 0.000 2.398 236 V HA 0.179 4.300 4.120 0.001 0.000 0.286 236 V C -1.009 175.080 176.094 -0.008 0.000 1.026 236 V CA -0.550 61.746 62.300 -0.006 0.000 0.868 236 V CB 1.525 33.347 31.823 -0.002 0.000 0.982 236 V HN 0.690 nan 8.190 nan 0.000 0.443 237 D N 4.869 125.260 120.400 -0.015 0.000 2.411 237 D HA 0.152 4.792 4.640 0.001 0.000 0.225 237 D C 1.109 177.398 176.300 -0.018 0.000 1.156 237 D CA 0.227 54.217 54.000 -0.017 0.000 0.874 237 D CB 1.576 42.362 40.800 -0.024 0.000 1.034 237 D HN 0.508 nan 8.370 nan 0.000 0.502 238 V N 1.862 121.774 119.914 -0.004 0.000 2.594 238 V HA -0.144 3.976 4.120 0.001 0.000 0.253 238 V C 1.679 177.775 176.094 0.003 0.000 1.069 238 V CA 1.177 63.485 62.300 0.013 0.000 1.082 238 V CB -0.586 31.256 31.823 0.031 0.000 0.680 238 V HN 0.443 nan 8.190 nan 0.000 0.469 239 E N 0.660 120.853 120.200 -0.011 0.000 2.209 239 E HA -0.200 4.150 4.350 0.001 0.000 0.196 239 E C 1.957 178.529 176.600 -0.048 0.000 0.993 239 E CA 1.541 57.928 56.400 -0.022 0.000 0.819 239 E CB -0.077 29.609 29.700 -0.023 0.000 0.745 239 E HN 0.691 nan 8.360 nan 0.000 0.477 240 K N -0.455 119.908 120.400 -0.061 0.000 2.360 240 K HA 0.097 4.417 4.320 0.001 0.000 0.196 240 K C 0.478 176.998 176.600 -0.133 0.000 1.049 240 K CA -0.263 55.971 56.287 -0.090 0.000 1.049 240 K CB 0.667 33.122 32.500 -0.076 0.000 0.881 240 K HN -0.007 nan 8.250 nan 0.000 0.542 241 C N 2.488 121.705 119.300 -0.137 0.000 2.629 241 C HA 0.180 4.640 4.460 0.001 0.000 0.410 241 C C 0.998 175.669 174.990 -0.533 0.000 1.339 241 C CA -0.464 58.427 59.018 -0.212 0.000 1.810 241 C CB -0.559 27.125 27.740 -0.094 0.000 2.549 241 C HN 0.411 nan 8.230 nan 0.000 0.589 242 M N 5.706 124.945 119.600 -0.601 0.000 2.685 242 M HA 0.405 4.886 4.480 0.001 0.000 0.355 242 M C 0.006 175.781 176.300 -0.876 0.000 1.197 242 M CA -0.616 54.066 55.300 -1.029 0.000 0.947 242 M CB -1.096 31.252 32.600 -0.421 0.000 1.346 242 M HN 0.649 nan 8.290 nan 0.000 0.516 243 Y N -2.305 118.004 120.300 0.016 0.000 4.079 243 Y HA -0.364 4.187 4.550 0.001 0.000 0.223 243 Y C 1.767 177.708 175.900 0.068 0.000 1.155 243 Y CA 0.041 58.153 58.100 0.019 0.000 1.805 243 Y CB -3.058 35.428 38.460 0.043 0.000 1.571 243 Y HN 0.778 nan 8.280 nan 0.000 0.654 244 C N -1.431 117.918 119.300 0.083 0.000 2.411 244 C HA 0.308 4.768 4.460 0.001 0.000 0.279 244 C C 2.620 177.688 174.990 0.131 0.000 1.288 244 C CA 0.765 59.843 59.018 0.100 0.000 1.764 244 C CB -0.715 27.064 27.740 0.064 0.000 1.974 244 C HN 1.894 nan 8.230 nan 0.000 0.498 245 G N 0.929 109.777 108.800 0.080 0.000 2.176 245 G HA2 -0.324 3.636 3.960 0.001 0.000 0.232 245 G HA3 -0.324 3.636 3.960 0.001 0.000 0.232 245 G C 0.708 175.647 174.900 0.065 0.000 0.986 245 G CA 0.658 45.781 45.100 0.038 0.000 0.643 245 G HN 0.514 nan 8.290 nan 0.000 0.522 246 N N 0.726 119.458 118.700 0.055 0.000 2.104 246 N HA -0.130 4.611 4.740 0.001 0.000 0.190 246 N C 2.599 178.137 175.510 0.045 0.000 1.024 246 N CA 2.586 55.664 53.050 0.046 0.000 0.853 246 N CB -0.796 37.711 38.487 0.034 0.000 1.008 246 N HN 1.046 nan 8.380 nan 0.000 0.424 247 C N -1.121 118.206 119.300 0.045 0.000 2.419 247 C HA -0.014 4.446 4.460 0.001 0.000 0.281 247 C C 2.490 177.530 174.990 0.084 0.000 1.336 247 C CA 0.112 59.158 59.018 0.047 0.000 1.770 247 C CB -1.943 25.819 27.740 0.036 0.000 1.929 247 C HN 0.440 nan 8.230 nan 0.000 0.509 248 Y N 2.368 122.650 120.300 -0.030 0.000 2.395 248 Y HA 0.033 4.584 4.550 0.001 0.000 0.293 248 Y C 2.540 178.467 175.900 0.045 0.000 1.123 248 Y CA 1.727 59.823 58.100 -0.008 0.000 1.227 248 Y CB -0.725 37.687 38.460 -0.080 0.000 1.012 248 Y HN 0.287 nan 8.280 nan 0.000 0.552 249 T N 0.772 115.318 114.554 -0.014 0.000 2.720 249 T HA -0.186 4.164 4.350 0.001 0.000 0.268 249 T C 1.772 176.442 174.700 -0.050 0.000 1.037 249 T CA 1.899 63.973 62.100 -0.043 0.000 1.144 249 T CB -0.154 68.723 68.868 0.015 0.000 0.864 249 T HN 0.287 nan 8.240 nan 0.000 0.444 250 M N -0.473 119.107 119.600 -0.033 0.000 2.388 250 M HA 0.220 4.701 4.480 0.001 0.000 0.265 250 M C 1.057 177.333 176.300 -0.041 0.000 1.088 250 M CA 0.373 55.659 55.300 -0.023 0.000 1.134 250 M CB -0.562 32.036 32.600 -0.003 0.000 1.384 250 M HN 0.277 nan 8.290 nan 0.000 0.447 251 c N 1.689 120.252 118.600 -0.062 0.000 2.620 251 c HA 0.417 4.988 4.570 0.001 0.000 0.356 251 c C -1.741 172.323 174.090 -0.043 0.000 1.082 251 c CA -1.153 55.156 56.329 -0.033 0.000 1.293 251 c CB 1.172 43.693 42.510 0.017 0.000 1.836 251 c HN 0.126 nan 8.230 nan 0.000 0.453 252 P HA 0.009 nan 4.420 nan 0.000 0.220 252 P C 1.292 178.719 177.300 0.212 0.000 1.144 252 P CA 1.595 64.720 63.100 0.041 0.000 0.800 252 P CB 0.126 31.843 31.700 0.029 0.000 0.772 253 G N -1.830 107.051 108.800 0.136 0.000 3.181 253 G HA2 0.037 3.998 3.960 0.001 0.000 0.219 253 G HA3 0.037 3.998 3.960 0.001 0.000 0.219 253 G C 0.682 175.662 174.900 0.134 0.000 1.182 253 G CA 0.095 45.269 45.100 0.123 0.000 0.791 253 G HN 0.115 nan 8.290 nan 0.000 0.537 254 M N 1.308 121.039 119.600 0.219 0.000 3.075 254 M HA 0.254 4.735 4.480 0.001 0.000 0.340 254 M C -2.860 173.521 176.300 0.134 0.000 1.329 254 M CA -2.079 53.320 55.300 0.165 0.000 0.778 254 M CB 0.851 33.531 32.600 0.134 0.000 1.389 254 M HN -0.100 nan 8.290 nan 0.000 0.499 255 P HA 0.191 nan 4.420 nan 0.000 0.271 255 P C 0.442 177.534 177.300 -0.346 0.000 1.218 255 P CA -0.025 62.849 63.100 -0.377 0.000 0.780 255 P CB 0.892 32.506 31.700 -0.143 0.000 0.901 256 L N -1.413 119.419 121.223 -0.652 0.000 3.298 256 L HA 0.444 4.784 4.340 0.001 0.000 0.296 256 L C -0.278 176.256 176.870 -0.561 0.000 1.237 256 L CA -0.522 54.003 54.840 -0.525 0.000 1.038 256 L CB -0.269 41.493 42.059 -0.496 0.000 1.423 256 L HN -0.113 nan 8.230 nan 0.000 0.605 257 F N 2.094 121.858 119.950 -0.310 0.000 2.578 257 F HA 0.330 4.858 4.527 0.001 0.000 0.376 257 F C 0.639 176.423 175.800 -0.026 0.000 1.085 257 F CA 0.187 58.129 58.000 -0.097 0.000 1.260 257 F CB 0.246 39.215 39.000 -0.052 0.000 1.095 257 F HN 0.081 nan 8.300 nan 0.000 0.573 258 D N 5.354 125.888 120.400 0.224 0.000 2.473 258 D HA 0.270 4.910 4.640 0.001 0.000 0.253 258 D C -2.060 174.353 176.300 0.188 0.000 1.233 258 D CA -2.420 51.664 54.000 0.139 0.000 0.908 258 D CB 1.991 42.822 40.800 0.052 0.000 1.170 258 D HN 0.050 nan 8.370 nan 0.000 0.558 259 P HA -0.081 nan 4.420 nan 0.000 0.225 259 P C 0.633 178.035 177.300 0.171 0.000 1.148 259 P CA 0.846 64.043 63.100 0.163 0.000 0.779 259 P CB 0.570 32.314 31.700 0.073 0.000 0.780 260 E N -1.005 119.276 120.200 0.136 0.000 2.447 260 E HA 0.052 4.403 4.350 0.001 0.000 0.195 260 E C 0.876 177.592 176.600 0.193 0.000 1.028 260 E CA 0.416 56.903 56.400 0.146 0.000 0.876 260 E CB -0.272 29.477 29.700 0.081 0.000 0.885 260 E HN 0.441 nan 8.360 nan 0.000 0.500 261 N N 0.142 118.940 118.700 0.163 0.000 2.193 261 N HA 0.005 4.745 4.740 0.001 0.000 0.210 261 N C -0.369 175.276 175.510 0.225 0.000 1.215 261 N CA -0.220 52.867 53.050 0.062 0.000 0.901 261 N CB 0.877 39.276 38.487 -0.147 0.000 1.060 261 N HN -0.095 nan 8.380 nan 0.000 0.508 262 D N 0.346 120.936 120.400 0.317 0.000 2.400 262 D HA 0.400 5.041 4.640 0.001 0.000 0.238 262 D C 0.827 177.436 176.300 0.515 0.000 1.157 262 D CA 0.952 55.175 54.000 0.373 0.000 0.889 262 D CB 1.033 42.056 40.800 0.372 0.000 1.199 262 D HN 0.300 nan 8.370 nan 0.000 0.436 263 G N -1.224 107.804 108.800 0.381 0.000 2.335 263 G HA2 0.583 4.544 3.960 0.001 0.000 0.291 263 G HA3 0.583 4.544 3.960 0.001 0.000 0.291 263 G C -1.946 172.960 174.900 0.010 0.000 1.261 263 G CA -0.070 45.108 45.100 0.130 0.000 0.871 263 G HN 0.610 nan 8.290 nan 0.000 0.491 264 A N -1.118 121.596 122.820 -0.176 0.000 2.386 264 A HA 1.003 5.324 4.320 0.001 0.000 0.311 264 A C 0.135 177.663 177.584 -0.094 0.000 1.068 264 A CA 0.361 52.335 52.037 -0.105 0.000 0.743 264 A CB 1.405 20.327 19.000 -0.130 0.000 1.258 264 A HN 2.337 nan 8.150 nan 0.000 0.429 265 A N 1.299 124.101 122.820 -0.030 0.000 2.295 265 A HA 0.788 5.108 4.320 0.001 0.000 0.318 265 A C -0.516 177.043 177.584 -0.043 0.000 1.134 265 A CA -0.440 51.584 52.037 -0.021 0.000 0.827 265 A CB 0.314 19.321 19.000 0.012 0.000 1.136 265 A HN 0.757 nan 8.150 nan 0.000 0.493 266 I N 1.817 122.363 120.570 -0.040 0.000 2.389 266 I HA 0.351 4.522 4.170 0.001 0.000 0.288 266 I C -0.284 175.832 176.117 -0.001 0.000 0.999 266 I CA 0.085 61.369 61.300 -0.026 0.000 1.129 266 I CB 1.554 39.542 38.000 -0.020 0.000 1.288 266 I HN 0.627 nan 8.210 nan 0.000 0.444 267 M N 5.797 125.394 119.600 -0.005 0.000 2.705 267 M HA 0.783 5.263 4.480 0.001 0.000 0.311 267 M C -0.905 175.396 176.300 0.002 0.000 1.214 267 M CA -1.057 54.243 55.300 -0.001 0.000 0.920 267 M CB 2.889 35.480 32.600 -0.014 0.000 1.687 267 M HN 0.259 nan 8.290 nan 0.000 0.481 268 V N -0.163 119.754 119.914 0.006 0.000 3.077 268 V HA 0.666 4.787 4.120 0.001 0.000 0.299 268 V C 0.168 176.255 176.094 -0.012 0.000 1.276 268 V CA 0.279 62.577 62.300 -0.003 0.000 0.993 268 V CB 2.214 34.074 31.823 0.061 0.000 1.076 268 V HN 1.056 nan 8.190 nan 0.000 0.434 269 G N 2.947 111.702 108.800 -0.076 0.000 2.130 269 G HA2 -0.064 3.897 3.960 0.001 0.000 0.216 269 G HA3 -0.064 3.897 3.960 0.001 0.000 0.216 269 G C 0.426 175.287 174.900 -0.064 0.000 0.999 269 G CA 0.145 45.199 45.100 -0.076 0.000 0.686 269 G HN 1.588 nan 8.290 nan 0.000 0.515 270 G N -0.443 108.306 108.800 -0.086 0.000 2.467 270 G HA2 0.581 4.542 3.960 0.001 0.000 0.257 270 G HA3 0.581 4.542 3.960 0.001 0.000 0.257 270 G C -0.217 174.616 174.900 -0.112 0.000 1.227 270 G CA 0.361 45.411 45.100 -0.084 0.000 0.835 270 G HN 0.655 nan 8.290 nan 0.000 0.556 271 K N 1.313 121.659 120.400 -0.091 0.000 2.498 271 K HA 0.494 4.815 4.320 0.001 0.000 0.254 271 K C -0.085 176.468 176.600 -0.079 0.000 0.933 271 K CA -0.799 55.429 56.287 -0.099 0.000 0.806 271 K CB 1.693 34.143 32.500 -0.083 0.000 1.301 271 K HN 0.328 nan 8.250 nan 0.000 0.432 272 L N 1.075 122.247 121.223 -0.084 0.000 2.547 272 L HA 0.176 4.517 4.340 0.001 0.000 0.218 272 L C 0.633 177.476 176.870 -0.044 0.000 1.048 272 L CA -0.156 54.648 54.840 -0.061 0.000 0.859 272 L CB 0.586 42.603 42.059 -0.069 0.000 1.128 272 L HN 0.700 nan 8.230 nan 0.000 0.483 273 S N -0.381 115.287 115.700 -0.053 0.000 2.589 273 S HA 0.093 4.563 4.470 0.001 0.000 0.265 273 S C 0.765 175.343 174.600 -0.037 0.000 1.342 273 S CA -0.492 57.685 58.200 -0.038 0.000 1.005 273 S CB 0.856 64.033 63.200 -0.038 0.000 0.909 273 S HN 0.105 nan 8.310 nan 0.000 0.555 274 E N 0.189 120.369 120.200 -0.034 0.000 2.415 274 E HA 0.205 4.555 4.350 0.001 0.000 0.197 274 E C 0.817 177.392 176.600 -0.041 0.000 1.007 274 E CA 0.385 56.761 56.400 -0.040 0.000 0.890 274 E CB -0.403 29.265 29.700 -0.052 0.000 0.891 274 E HN 0.803 nan 8.360 nan 0.000 0.496 275 A N 1.852 124.650 122.820 -0.035 0.000 2.553 275 A HA 0.009 4.330 4.320 0.001 0.000 0.258 275 A C 0.642 178.204 177.584 -0.037 0.000 1.069 275 A CA 0.671 52.686 52.037 -0.036 0.000 0.767 275 A CB -0.371 18.613 19.000 -0.027 0.000 0.997 275 A HN 0.366 nan 8.150 nan 0.000 0.512 276 R N -0.615 119.863 120.500 -0.037 0.000 2.902 276 R HA -0.255 4.086 4.340 0.001 0.000 0.237 276 R C 0.608 176.894 176.300 -0.024 0.000 0.777 276 R CA 2.169 58.253 56.100 -0.028 0.000 1.747 276 R CB -1.129 29.159 30.300 -0.020 0.000 1.248 276 R HN 1.130 nan 8.270 nan 0.000 0.577 277 R N -0.111 120.373 120.500 -0.028 0.000 2.716 277 R HA 0.576 4.916 4.340 0.001 0.000 0.271 277 R C -0.851 175.431 176.300 -0.030 0.000 1.028 277 R CA -0.972 55.113 56.100 -0.026 0.000 0.883 277 R CB 0.893 31.180 30.300 -0.021 0.000 1.250 277 R HN -0.025 nan 8.270 nan 0.000 0.465 278 M N 1.168 120.752 119.600 -0.026 0.000 2.198 278 M HA 0.332 4.813 4.480 0.001 0.000 0.315 278 M C -1.936 174.350 176.300 -0.024 0.000 1.134 278 M CA -1.555 53.731 55.300 -0.024 0.000 1.171 278 M CB 0.778 33.366 32.600 -0.019 0.000 1.413 278 M HN 0.496 nan 8.290 nan 0.000 0.467 279 P HA 0.173 nan 4.420 nan 0.000 0.272 279 P C -1.498 175.797 177.300 -0.008 0.000 1.230 279 P CA -0.041 63.049 63.100 -0.016 0.000 0.788 279 P CB 0.607 32.306 31.700 -0.002 0.000 0.949 280 E N 0.513 120.708 120.200 -0.008 0.000 2.392 280 E HA 0.459 4.810 4.350 0.001 0.000 0.279 280 E C -1.499 175.108 176.600 0.012 0.000 0.964 280 E CA -0.599 55.804 56.400 0.005 0.000 0.777 280 E CB 0.861 30.560 29.700 -0.001 0.000 1.249 280 E HN 0.168 nan 8.360 nan 0.000 0.449 281 L N 1.895 123.142 121.223 0.039 0.000 2.399 281 L HA 0.464 4.805 4.340 0.001 0.000 0.266 281 L C 0.185 177.068 176.870 0.022 0.000 1.114 281 L CA -0.585 54.284 54.840 0.049 0.000 0.804 281 L CB 1.447 43.557 42.059 0.086 0.000 1.146 281 L HN 0.515 nan 8.230 nan 0.000 0.451 282 S N 0.982 116.689 115.700 0.010 0.000 2.584 282 S HA 0.276 4.747 4.470 0.001 0.000 0.270 282 S C -0.359 174.238 174.600 -0.004 0.000 1.346 282 S CA -0.448 57.750 58.200 -0.003 0.000 1.018 282 S CB 0.615 63.806 63.200 -0.015 0.000 0.899 282 S HN 0.397 nan 8.310 nan 0.000 0.542 283 K N 0.667 121.061 120.400 -0.010 0.000 2.422 283 K HA 0.483 4.804 4.320 0.001 0.000 0.251 283 K C -1.335 175.238 176.600 -0.045 0.000 0.933 283 K CA -0.758 55.498 56.287 -0.051 0.000 0.798 283 K CB 1.762 34.197 32.500 -0.108 0.000 1.238 283 K HN 0.289 nan 8.250 nan 0.000 0.428 284 V N 2.942 122.826 119.914 -0.049 0.000 2.572 284 V HA -0.002 4.118 4.120 0.001 0.000 0.291 284 V C 1.007 177.118 176.094 0.029 0.000 1.039 284 V CA 0.047 62.338 62.300 -0.016 0.000 1.055 284 V CB 0.867 32.676 31.823 -0.023 0.000 0.969 284 V HN 0.791 nan 8.190 nan 0.000 0.482 285 V N 2.521 122.483 119.914 0.079 0.000 3.562 285 V HA 0.389 4.509 4.120 0.001 0.000 0.270 285 V C 0.212 176.401 176.094 0.157 0.000 1.418 285 V CA 0.047 62.469 62.300 0.203 0.000 1.033 285 V CB 0.847 32.799 31.823 0.216 0.000 0.820 285 V HN 0.457 nan 8.190 nan 0.000 0.441 286 V N 2.146 122.075 119.914 0.025 0.000 2.409 286 V HA 0.440 4.560 4.120 0.001 0.000 0.290 286 V C -1.669 174.390 176.094 -0.058 0.000 1.017 286 V CA -1.077 61.175 62.300 -0.080 0.000 0.841 286 V CB 1.802 33.475 31.823 -0.249 0.000 1.003 286 V HN 0.116 nan 8.190 nan 0.000 0.426 287 P HA -0.092 nan 4.420 nan 0.000 0.215 287 P C -0.272 177.088 177.300 0.100 0.000 1.153 287 P CA 1.318 64.400 63.100 -0.031 0.000 0.853 287 P CB 0.273 31.850 31.700 -0.205 0.000 0.788 288 W N -0.621 120.588 121.300 -0.151 0.000 3.571 288 W HA 0.445 5.106 4.660 0.001 0.000 0.294 288 W C -2.126 174.352 176.519 -0.069 0.000 1.257 288 W CA -0.834 56.453 57.345 -0.097 0.000 1.206 288 W CB 1.303 30.705 29.460 -0.096 0.000 1.325 288 W HN -0.237 nan 8.180 nan 0.000 0.546 289 V N 3.258 122.582 119.914 -0.983 0.000 2.888 289 V HA 0.780 4.900 4.120 0.001 0.000 0.309 289 V C -2.665 172.611 176.094 -1.363 0.000 1.114 289 V CA -2.493 59.189 62.300 -1.030 0.000 0.940 289 V CB 1.853 33.473 31.823 -0.337 0.000 1.021 289 V HN 0.453 nan 8.190 nan 0.000 0.426 290 P HA 0.236 nan 4.420 nan 0.000 0.276 290 P C -0.721 176.497 177.300 -0.138 0.000 1.252 290 P CA -0.331 62.427 63.100 -0.570 0.000 0.802 290 P CB 0.602 32.177 31.700 -0.209 0.000 1.035 291 N N 1.664 120.405 118.700 0.068 0.000 2.405 291 N HA 0.057 4.797 4.740 0.001 0.000 0.260 291 N C -0.258 175.149 175.510 -0.170 0.000 1.152 291 N CA 0.371 53.518 53.050 0.163 0.000 0.948 291 N CB 0.044 38.765 38.487 0.390 0.000 1.111 291 N HN 0.358 nan 8.380 nan 0.000 0.485 292 E N 2.879 122.716 120.200 -0.605 0.000 3.167 292 E HA 0.247 4.598 4.350 0.001 0.000 0.212 292 E C -2.299 173.675 176.600 -1.043 0.000 1.143 292 E CA -1.607 54.448 56.400 -0.574 0.000 1.002 292 E CB 0.918 30.432 29.700 -0.309 0.000 1.315 292 E HN 0.353 nan 8.360 nan 0.000 0.422 293 P HA 0.008 nan 4.420 nan 0.000 0.269 293 P C -1.802 175.201 177.300 -0.495 0.000 1.215 293 P CA -0.943 61.465 63.100 -1.153 0.000 0.780 293 P CB 0.364 31.780 31.700 -0.474 0.000 0.898 294 P HA 0.173 nan 4.420 nan 0.000 0.257 294 P C 0.788 178.133 177.300 0.075 0.000 1.241 294 P CA 0.660 63.679 63.100 -0.135 0.000 0.816 294 P CB 0.626 32.344 31.700 0.029 0.000 1.150 295 R N -1.670 118.825 120.500 -0.009 0.000 2.437 295 R HA 0.110 4.451 4.340 0.001 0.000 0.257 295 R C 0.151 176.630 176.300 0.299 0.000 0.927 295 R CA -0.219 55.992 56.100 0.187 0.000 1.078 295 R CB -0.191 30.152 30.300 0.073 0.000 1.161 295 R HN 0.209 nan 8.270 nan 0.000 0.529 296 W N 1.995 123.286 121.300 -0.014 0.000 7.168 296 W HA -0.131 4.530 4.660 0.001 0.000 0.415 296 W C -1.575 174.924 176.519 -0.034 0.000 1.614 296 W CA -0.014 57.311 57.345 -0.033 0.000 1.165 296 W CB -1.179 28.247 29.460 -0.056 0.000 2.824 296 W HN 0.136 nan 8.180 nan 0.000 1.619 297 P HA -0.205 nan 4.420 nan 0.000 0.217 297 P C 1.537 178.853 177.300 0.028 0.000 1.150 297 P CA 2.394 65.522 63.100 0.046 0.000 0.832 297 P CB -0.024 31.678 31.700 0.003 0.000 0.787 298 T N 0.968 115.539 114.554 0.029 0.000 2.746 298 T HA -0.131 4.219 4.350 0.001 0.000 0.267 298 T C 1.917 176.694 174.700 0.128 0.000 1.039 298 T CA 0.945 63.068 62.100 0.038 0.000 1.142 298 T CB -0.977 67.921 68.868 0.051 0.000 0.866 298 T HN 0.066 nan 8.240 nan 0.000 0.444 299 L N 1.154 122.458 121.223 0.134 0.000 2.005 299 L HA -0.081 4.260 4.340 0.001 0.000 0.207 299 L C 2.511 179.451 176.870 0.116 0.000 1.072 299 L CA 1.277 56.199 54.840 0.137 0.000 0.744 299 L CB -0.474 41.643 42.059 0.096 0.000 0.895 299 L HN 0.063 nan 8.230 nan 0.000 0.433 300 V N 0.615 120.586 119.914 0.095 0.000 2.282 300 V HA -0.371 3.749 4.120 0.001 0.000 0.249 300 V C 2.652 178.769 176.094 0.038 0.000 1.057 300 V CA 2.384 64.722 62.300 0.062 0.000 1.032 300 V CB -0.754 31.111 31.823 0.070 0.000 0.645 300 V HN 0.533 nan 8.190 nan 0.000 0.447 301 K N -0.964 119.431 120.400 -0.009 0.000 2.063 301 K HA -0.225 4.096 4.320 0.001 0.000 0.208 301 K C 2.158 178.689 176.600 -0.116 0.000 1.048 301 K CA 2.059 58.287 56.287 -0.099 0.000 0.928 301 K CB -0.337 32.036 32.500 -0.212 0.000 0.713 301 K HN 0.557 nan 8.250 nan 0.000 0.442 302 Y N 0.327 120.636 120.300 0.015 0.000 2.220 302 Y HA -0.196 4.354 4.550 0.001 0.000 0.291 302 Y C 2.322 178.233 175.900 0.018 0.000 1.129 302 Y CA 0.824 58.934 58.100 0.017 0.000 1.161 302 Y CB -0.049 38.418 38.460 0.013 0.000 0.997 302 Y HN -0.148 nan 8.280 nan 0.000 0.522 303 V N 0.594 120.602 119.914 0.157 0.000 2.255 303 V HA -0.373 3.748 4.120 0.001 0.000 0.247 303 V C 2.326 178.459 176.094 0.065 0.000 1.051 303 V CA 2.283 64.633 62.300 0.084 0.000 1.018 303 V CB -0.628 31.218 31.823 0.039 0.000 0.641 303 V HN 0.332 nan 8.190 nan 0.000 0.445 304 K N -0.369 120.064 120.400 0.055 0.000 2.103 304 K HA -0.282 4.039 4.320 0.001 0.000 0.207 304 K C 2.314 178.942 176.600 0.045 0.000 1.048 304 K CA 2.010 58.326 56.287 0.049 0.000 0.930 304 K CB -0.127 32.404 32.500 0.051 0.000 0.716 304 K HN 0.561 nan 8.250 nan 0.000 0.444 305 Q N 0.563 120.389 119.800 0.043 0.000 2.050 305 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 305 Q C 2.056 178.093 176.000 0.062 0.000 0.980 305 Q CA 1.699 57.527 55.803 0.041 0.000 0.840 305 Q CB -0.056 28.704 28.738 0.037 0.000 0.898 305 Q HN 0.365 nan 8.270 nan 0.000 0.424 306 I N 0.296 120.922 120.570 0.094 0.000 2.142 306 I HA -0.287 3.884 4.170 0.001 0.000 0.240 306 I C 2.268 178.462 176.117 0.127 0.000 1.078 306 I CA 0.627 61.996 61.300 0.116 0.000 1.343 306 I CB -0.325 37.767 38.000 0.153 0.000 1.046 306 I HN 0.314 nan 8.210 nan 0.000 0.405 307 L N 0.962 122.238 121.223 0.087 0.000 1.970 307 L HA -0.260 4.081 4.340 0.001 0.000 0.212 307 L C 2.403 179.319 176.870 0.077 0.000 1.071 307 L CA 1.989 56.890 54.840 0.102 0.000 0.751 307 L CB -0.799 41.248 42.059 -0.021 0.000 0.889 307 L HN 0.225 nan 8.230 nan 0.000 0.432 308 E N -0.769 119.438 120.200 0.011 0.000 2.118 308 E HA -0.235 4.116 4.350 0.001 0.000 0.195 308 E C 2.120 178.670 176.600 -0.084 0.000 0.992 308 E CA 1.123 57.509 56.400 -0.025 0.000 0.804 308 E CB -0.280 29.432 29.700 0.020 0.000 0.741 308 E HN 0.666 nan 8.360 nan 0.000 0.458 309 A N 0.996 123.791 122.820 -0.040 0.000 1.877 309 A HA -0.199 4.122 4.320 0.001 0.000 0.216 309 A C 1.897 179.281 177.584 -0.333 0.000 1.186 309 A CA 1.473 53.472 52.037 -0.064 0.000 0.620 309 A CB -1.044 17.992 19.000 0.060 0.000 0.822 309 A HN 0.569 nan 8.150 nan 0.000 0.443 310 W N 0.825 121.742 121.300 -0.638 0.000 2.355 310 W HA -0.074 4.586 4.660 0.001 0.000 0.309 310 W C 2.273 178.289 176.519 -0.839 0.000 1.206 310 W CA 2.072 58.667 57.345 -1.251 0.000 1.284 310 W CB -0.443 28.611 29.460 -0.676 0.000 1.145 310 W HN 0.329 nan 8.180 nan 0.000 0.502 311 A N 1.067 123.331 122.820 -0.927 0.000 1.940 311 A HA -0.075 4.246 4.320 0.001 0.000 0.219 311 A C 2.127 179.286 177.584 -0.709 0.000 1.176 311 A CA 2.612 54.004 52.037 -1.074 0.000 0.631 311 A CB -1.519 17.131 19.000 -0.583 0.000 0.814 311 A HN 0.568 nan 8.150 nan 0.000 0.446 312 A N -0.785 121.745 122.820 -0.484 0.000 2.119 312 A HA -0.027 4.293 4.320 0.001 0.000 0.216 312 A C 1.635 179.031 177.584 -0.314 0.000 1.152 312 A CA 1.515 53.366 52.037 -0.309 0.000 0.708 312 A CB -0.398 18.496 19.000 -0.178 0.000 0.805 312 A HN 0.666 nan 8.150 nan 0.000 0.460 313 N N -0.959 117.459 118.700 -0.469 0.000 2.332 313 N HA 0.320 5.060 4.740 0.001 0.000 0.190 313 N C 0.435 175.700 175.510 -0.407 0.000 1.117 313 N CA 0.456 53.317 53.050 -0.314 0.000 0.883 313 N CB 0.287 38.755 38.487 -0.033 0.000 1.089 313 N HN 0.333 nan 8.380 nan 0.000 0.480 314 A N 1.075 123.422 122.820 -0.788 0.000 2.488 314 A HA 0.190 4.510 4.320 0.001 0.000 0.249 314 A C 0.143 177.527 177.584 -0.334 0.000 1.083 314 A CA -0.311 51.369 52.037 -0.595 0.000 0.768 314 A CB 0.093 18.546 19.000 -0.913 0.000 1.017 314 A HN 0.178 nan 8.150 nan 0.000 0.496 315 N N 0.954 119.570 118.700 -0.140 0.000 2.326 315 N HA 0.061 4.802 4.740 0.001 0.000 0.239 315 N C 0.223 175.662 175.510 -0.118 0.000 1.301 315 N CA -0.007 52.986 53.050 -0.096 0.000 0.909 315 N CB 0.341 38.819 38.487 -0.015 0.000 1.156 315 N HN 0.723 nan 8.380 nan 0.000 0.462 316 K N 0.878 121.203 120.400 -0.126 0.000 2.472 316 K HA -0.112 4.208 4.320 0.001 0.000 0.280 316 K C -0.214 176.271 176.600 -0.192 0.000 1.028 316 K CA 0.433 56.584 56.287 -0.227 0.000 1.045 316 K CB -0.026 32.305 32.500 -0.282 0.000 0.902 316 K HN 0.555 nan 8.250 nan 0.000 0.478 317 H N 0.494 119.581 119.070 0.029 0.000 3.844 317 H HA -0.178 4.379 4.556 0.001 0.000 0.156 317 H C -0.697 174.614 175.328 -0.030 0.000 0.843 317 H CA 1.177 57.227 56.048 0.002 0.000 1.249 317 H CB -1.075 28.723 29.762 0.060 0.000 0.886 317 H HN 0.835 nan 8.280 nan 0.000 0.444 318 E N 2.524 122.784 120.200 0.100 0.000 1.932 318 E HA 0.194 4.544 4.350 0.001 0.000 0.275 318 E C 0.314 177.079 176.600 0.275 0.000 1.159 318 E CA -0.195 56.295 56.400 0.151 0.000 0.905 318 E CB 0.422 30.209 29.700 0.144 0.000 1.059 318 E HN 0.235 nan 8.360 nan 0.000 0.400 319 R N 2.495 123.069 120.500 0.124 0.000 2.822 319 R HA 0.056 4.397 4.340 0.001 0.000 0.277 319 R C 1.585 177.848 176.300 -0.062 0.000 1.102 319 R CA -0.412 55.673 56.100 -0.025 0.000 1.207 319 R CB 0.430 30.624 30.300 -0.175 0.000 1.139 319 R HN 0.586 nan 8.270 nan 0.000 0.557 320 L N 0.930 121.845 121.223 -0.514 0.000 2.043 320 L HA -0.238 4.103 4.340 0.001 0.000 0.212 320 L C 2.098 178.944 176.870 -0.041 0.000 1.075 320 L CA 1.479 56.094 54.840 -0.374 0.000 0.752 320 L CB -0.183 41.582 42.059 -0.490 0.000 0.891 320 L HN 0.625 nan 8.230 nan 0.000 0.432 321 I N -0.371 120.128 120.570 -0.119 0.000 2.676 321 I HA -0.214 3.956 4.170 0.001 0.000 0.259 321 I C 2.138 178.213 176.117 -0.071 0.000 1.194 321 I CA 1.372 62.600 61.300 -0.120 0.000 1.473 321 I CB -0.204 37.741 38.000 -0.093 0.000 1.096 321 I HN 0.291 nan 8.210 nan 0.000 0.443 322 E N -0.975 119.231 120.200 0.010 0.000 2.076 322 E HA -0.219 4.132 4.350 0.001 0.000 0.190 322 E C 1.697 178.370 176.600 0.122 0.000 0.979 322 E CA 1.053 57.483 56.400 0.050 0.000 0.807 322 E CB -0.364 29.378 29.700 0.070 0.000 0.761 322 E HN 0.592 nan 8.360 nan 0.000 0.454 323 W N 1.571 122.874 121.300 0.004 0.000 2.315 323 W HA -0.281 4.380 4.660 0.001 0.000 0.323 323 W C 1.985 178.454 176.519 -0.084 0.000 1.233 323 W CA 1.493 58.857 57.345 0.032 0.000 1.267 323 W CB -0.811 28.774 29.460 0.209 0.000 1.160 323 W HN -0.160 nan 8.180 nan 0.000 0.474 324 V N 1.248 120.995 119.914 -0.278 0.000 2.392 324 V HA -0.334 3.787 4.120 0.001 0.000 0.249 324 V C 2.186 178.000 176.094 -0.467 0.000 1.059 324 V CA 2.369 64.259 62.300 -0.682 0.000 1.051 324 V CB -1.136 30.016 31.823 -1.119 0.000 0.658 324 V HN 0.088 nan 8.190 nan 0.000 0.455 325 D N -0.309 119.938 120.400 -0.256 0.000 2.116 325 D HA -0.193 4.448 4.640 0.001 0.000 0.193 325 D C 2.358 178.583 176.300 -0.125 0.000 0.998 325 D CA 1.395 55.306 54.000 -0.147 0.000 0.836 325 D CB -0.250 40.509 40.800 -0.068 0.000 0.951 325 D HN 0.305 nan 8.370 nan 0.000 0.449 326 R N 0.282 120.718 120.500 -0.106 0.000 2.057 326 R HA -0.052 4.288 4.340 0.001 0.000 0.229 326 R C 2.435 178.665 176.300 -0.117 0.000 1.136 326 R CA 1.117 57.176 56.100 -0.069 0.000 0.952 326 R CB -0.130 30.172 30.300 0.002 0.000 0.848 326 R HN 0.336 nan 8.270 nan 0.000 0.430 327 I N -2.874 117.561 120.570 -0.224 0.000 3.783 327 I HA 0.334 4.505 4.170 0.001 0.000 0.310 327 I C 0.630 176.611 176.117 -0.225 0.000 1.274 327 I CA 0.411 61.573 61.300 -0.231 0.000 1.294 327 I CB 0.443 38.246 38.000 -0.328 0.000 1.051 327 I HN 0.203 nan 8.210 nan 0.000 0.435 328 G N 0.760 109.388 108.800 -0.287 0.000 2.758 328 G HA2 -0.282 3.678 3.960 0.001 0.000 0.686 328 G HA3 -0.282 3.678 3.960 0.001 0.000 0.686 328 G C -0.423 174.327 174.900 -0.251 0.000 1.389 328 G CA -0.028 44.940 45.100 -0.220 0.000 0.845 328 G HN 0.451 nan 8.290 nan 0.000 0.572 329 W N 0.168 121.468 121.300 0.000 0.000 2.476 329 W HA 0.199 4.859 4.660 0.001 0.000 0.281 329 W C 2.509 179.184 176.519 0.260 0.000 1.230 329 W CA 1.060 58.491 57.345 0.144 0.000 1.287 329 W CB -0.012 29.544 29.460 0.161 0.000 1.108 329 W HN 0.820 nan 8.180 nan 0.000 0.567 330 E N 0.554 120.932 120.200 0.296 0.000 2.033 330 E HA -0.241 4.110 4.350 0.001 0.000 0.199 330 E C 2.112 178.825 176.600 0.187 0.000 1.011 330 E CA 1.606 58.119 56.400 0.188 0.000 0.815 330 E CB -0.446 29.297 29.700 0.072 0.000 0.755 330 E HN 0.059 nan 8.360 nan 0.000 0.451 331 R N -0.098 120.450 120.500 0.080 0.000 2.120 331 R HA -0.091 4.249 4.340 0.001 0.000 0.234 331 R C 2.353 178.638 176.300 -0.025 0.000 1.123 331 R CA 0.971 57.078 56.100 0.011 0.000 0.975 331 R CB -0.765 29.495 30.300 -0.066 0.000 0.866 331 R HN 0.286 nan 8.270 nan 0.000 0.446 332 F N 0.887 120.720 119.950 -0.195 0.000 2.102 332 F HA -0.178 4.349 4.527 0.001 0.000 0.298 332 F C 1.885 177.629 175.800 -0.095 0.000 1.105 332 F CA 1.361 59.160 58.000 -0.335 0.000 1.239 332 F CB -0.402 38.287 39.000 -0.518 0.000 0.991 332 F HN -0.178 nan 8.300 nan 0.000 0.474 333 F N 1.096 121.155 119.950 0.181 0.000 2.216 333 F HA -0.133 4.394 4.527 0.001 0.000 0.300 333 F C 2.365 178.173 175.800 0.014 0.000 1.085 333 F CA 1.752 59.825 58.000 0.121 0.000 1.326 333 F CB -0.645 38.530 39.000 0.291 0.000 1.027 333 F HN 0.055 nan 8.300 nan 0.000 0.497 334 E N -0.132 120.173 120.200 0.175 0.000 2.015 334 E HA -0.192 4.159 4.350 0.001 0.000 0.191 334 E C 2.147 178.769 176.600 0.038 0.000 0.991 334 E CA 0.979 57.440 56.400 0.101 0.000 0.802 334 E CB -0.296 29.454 29.700 0.084 0.000 0.759 334 E HN 0.138 nan 8.360 nan 0.000 0.447 335 L N 0.913 122.134 121.223 -0.002 0.000 2.131 335 L HA -0.126 4.215 4.340 0.001 0.000 0.210 335 L C 2.590 179.459 176.870 -0.003 0.000 1.092 335 L CA 1.995 56.855 54.840 0.033 0.000 0.759 335 L CB -1.474 40.668 42.059 0.138 0.000 0.903 335 L HN 0.324 nan 8.230 nan 0.000 0.435 336 T N -4.250 110.213 114.554 -0.152 0.000 3.081 336 T HA 0.223 4.573 4.350 0.001 0.000 0.255 336 T C 1.347 176.030 174.700 -0.028 0.000 1.113 336 T CA 0.435 62.439 62.100 -0.161 0.000 1.082 336 T CB -0.073 68.506 68.868 -0.481 0.000 0.939 336 T HN 0.397 nan 8.240 nan 0.000 0.506 337 G N 1.482 110.294 108.800 0.019 0.000 2.272 337 G HA2 -0.187 3.773 3.960 0.001 0.000 0.280 337 G HA3 -0.187 3.773 3.960 0.001 0.000 0.280 337 G C -0.228 174.769 174.900 0.161 0.000 1.067 337 G CA 0.249 45.405 45.100 0.093 0.000 0.902 337 G HN 0.646 nan 8.290 nan 0.000 0.500 338 L N -0.852 120.488 121.223 0.196 0.000 2.330 338 L HA 0.637 4.977 4.340 0.001 0.000 0.271 338 L C 0.543 177.676 176.870 0.438 0.000 1.013 338 L CA -0.957 54.067 54.840 0.307 0.000 0.816 338 L CB 1.865 44.091 42.059 0.278 0.000 1.287 338 L HN 0.247 nan 8.230 nan 0.000 0.435 339 E N 1.230 121.637 120.200 0.344 0.000 2.174 339 E HA 0.220 4.571 4.350 0.001 0.000 0.282 339 E C -1.431 175.286 176.600 0.195 0.000 0.992 339 E CA -0.695 55.850 56.400 0.242 0.000 0.803 339 E CB 1.253 31.042 29.700 0.148 0.000 1.090 339 E HN 0.315 nan 8.360 nan 0.000 0.396 340 F N 4.155 123.988 119.950 -0.195 0.000 2.445 340 F HA 0.164 4.692 4.527 0.001 0.000 0.359 340 F C 0.207 175.928 175.800 -0.132 0.000 1.101 340 F CA 0.132 57.889 58.000 -0.405 0.000 1.177 340 F CB 0.640 39.236 39.000 -0.673 0.000 1.110 340 F HN 0.349 nan 8.300 nan 0.000 0.522 341 T N 1.423 115.710 114.554 -0.445 0.000 2.907 341 T HA 0.285 4.635 4.350 0.001 0.000 0.290 341 T C 0.562 175.043 174.700 -0.365 0.000 1.066 341 T CA -0.401 61.584 62.100 -0.190 0.000 1.012 341 T CB 1.584 70.515 68.868 0.104 0.000 1.184 341 T HN 0.550 nan 8.240 nan 0.000 0.522 342 Q N 0.381 120.060 119.800 -0.202 0.000 2.181 342 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 342 Q C 1.463 177.298 176.000 -0.275 0.000 0.980 342 Q CA 2.304 57.964 55.803 -0.238 0.000 0.862 342 Q CB -1.377 27.238 28.738 -0.204 0.000 0.905 342 Q HN 0.912 nan 8.270 nan 0.000 0.429 343 H N -0.220 118.737 119.070 -0.188 0.000 2.437 343 H HA -0.126 4.430 4.556 0.001 0.000 0.296 343 H C 0.874 176.088 175.328 -0.190 0.000 1.121 343 H CA 1.450 57.410 56.048 -0.146 0.000 1.255 343 H CB -0.076 29.619 29.762 -0.111 0.000 1.366 343 H HN 0.157 nan 8.280 nan 0.000 0.512 344 L N 0.183 121.266 121.223 -0.233 0.000 2.591 344 L HA 0.157 4.498 4.340 0.001 0.000 0.228 344 L C 0.132 176.865 176.870 -0.228 0.000 1.133 344 L CA 0.380 55.029 54.840 -0.319 0.000 0.880 344 L CB -0.117 41.550 42.059 -0.653 0.000 1.033 344 L HN 0.192 nan 8.230 nan 0.000 0.450 345 I N -0.073 120.402 120.570 -0.159 0.000 2.312 345 I HA 0.079 4.250 4.170 0.001 0.000 0.291 345 I C 0.247 176.349 176.117 -0.026 0.000 1.031 345 I CA -0.604 60.680 61.300 -0.028 0.000 1.293 345 I CB 0.608 38.616 38.000 0.013 0.000 1.403 345 I HN -0.080 nan 8.210 nan 0.000 0.484 346 D N 6.240 126.634 120.400 -0.010 0.000 2.487 346 D HA -0.066 4.574 4.640 0.001 0.000 0.243 346 D C 0.176 176.486 176.300 0.018 0.000 1.154 346 D CA 0.383 54.387 54.000 0.006 0.000 0.876 346 D CB 0.689 41.495 40.800 0.011 0.000 1.161 346 D HN 0.573 nan 8.370 nan 0.000 0.478 347 D N 2.221 122.640 120.400 0.032 0.000 2.599 347 D HA -0.037 4.603 4.640 0.001 0.000 0.249 347 D C -0.288 176.040 176.300 0.046 0.000 1.313 347 D CA -0.556 53.456 54.000 0.019 0.000 0.815 347 D CB -1.043 39.751 40.800 -0.011 0.000 1.077 347 D HN 0.251 nan 8.370 nan 0.000 0.492 348 Y N 1.952 122.219 120.300 -0.055 0.000 2.600 348 Y HA 0.274 4.825 4.550 0.001 0.000 0.351 348 Y C 1.414 177.276 175.900 -0.062 0.000 1.042 348 Y CA -0.443 57.619 58.100 -0.063 0.000 1.333 348 Y CB 0.657 39.080 38.460 -0.063 0.000 1.172 348 Y HN -0.175 nan 8.280 nan 0.000 0.517 349 R N 4.143 124.469 120.500 -0.292 0.000 2.119 349 R HA -0.081 4.260 4.340 0.001 0.000 0.222 349 R C 1.980 178.146 176.300 -0.223 0.000 1.088 349 R CA 0.960 56.939 56.100 -0.200 0.000 0.984 349 R CB -0.032 30.162 30.300 -0.176 0.000 0.884 349 R HN 0.878 nan 8.270 nan 0.000 0.447 350 I N 1.286 121.634 120.570 -0.370 0.000 2.493 350 I HA -0.119 4.052 4.170 0.001 0.000 0.254 350 I C -0.143 175.871 176.117 -0.172 0.000 1.160 350 I CA 0.848 61.988 61.300 -0.266 0.000 1.445 350 I CB 0.113 37.928 38.000 -0.309 0.000 1.086 350 I HN -0.051 nan 8.210 nan 0.000 0.433 351 T N 4.921 119.410 114.554 -0.109 0.000 2.853 351 T HA 0.159 4.510 4.350 0.001 0.000 0.298 351 T C -2.140 172.462 174.700 -0.163 0.000 0.978 351 T CA -0.833 61.221 62.100 -0.075 0.000 1.152 351 T CB 0.359 69.259 68.868 0.053 0.000 0.914 351 T HN 0.251 nan 8.240 nan 0.000 0.539 352 P HA 0.092 nan 4.420 nan 0.000 0.276 352 P C 0.290 177.347 177.300 -0.404 0.000 1.230 352 P CA -0.538 62.243 63.100 -0.531 0.000 0.776 352 P CB 0.727 31.656 31.700 -1.284 0.000 0.888 353 Y N 4.041 124.146 120.300 -0.326 0.000 2.193 353 Y HA -0.304 4.247 4.550 0.001 0.000 0.285 353 Y C 2.051 177.849 175.900 -0.170 0.000 1.166 353 Y CA 1.930 59.923 58.100 -0.178 0.000 1.181 353 Y CB -0.699 37.709 38.460 -0.086 0.000 0.976 353 Y HN 0.311 nan 8.280 nan 0.000 0.520 354 F N -1.581 118.379 119.950 0.016 0.000 2.250 354 F HA -0.208 4.320 4.527 0.001 0.000 0.301 354 F C 2.038 177.511 175.800 -0.544 0.000 1.077 354 F CA 1.023 58.934 58.000 -0.147 0.000 1.348 354 F CB -2.102 36.859 39.000 -0.065 0.000 1.040 354 F HN 0.161 nan 8.300 nan 0.000 0.509 355 Y N 2.533 122.524 120.300 -0.515 0.000 2.315 355 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 355 Y C 2.637 178.339 175.900 -0.330 0.000 1.154 355 Y CA 1.253 59.009 58.100 -0.574 0.000 1.229 355 Y CB -0.931 37.303 38.460 -0.378 0.000 0.980 355 Y HN 0.277 nan 8.280 nan 0.000 0.540 356 S N -0.790 114.597 115.700 -0.521 0.000 2.474 356 S HA -0.145 4.325 4.470 0.001 0.000 0.235 356 S C 1.433 175.816 174.600 -0.362 0.000 0.997 356 S CA 1.335 59.215 58.200 -0.534 0.000 0.949 356 S CB -0.402 62.429 63.200 -0.615 0.000 0.766 356 S HN 0.706 nan 8.310 nan 0.000 0.517 357 E N -0.370 119.697 120.200 -0.220 0.000 2.476 357 E HA 0.256 4.606 4.350 0.001 0.000 0.199 357 E C -0.705 176.039 176.600 0.241 0.000 1.021 357 E CA -0.379 56.034 56.400 0.022 0.000 0.907 357 E CB 0.227 30.007 29.700 0.133 0.000 0.974 357 E HN 0.426 nan 8.360 nan 0.000 0.489 358 F N 1.494 121.380 119.950 -0.107 0.000 2.429 358 F HA 0.219 4.747 4.527 0.001 0.000 0.348 358 F C 0.999 176.729 175.800 -0.117 0.000 1.109 358 F CA -1.147 56.811 58.000 -0.070 0.000 1.232 358 F CB 0.385 39.398 39.000 0.023 0.000 1.157 358 F HN -0.213 nan 8.300 nan 0.000 0.564 359 R N 2.369 122.922 120.500 0.088 0.000 2.351 359 R HA 0.416 4.757 4.340 0.001 0.000 0.321 359 R C -0.371 175.970 176.300 0.068 0.000 1.182 359 R CA -0.154 55.970 56.100 0.040 0.000 1.011 359 R CB -0.211 30.099 30.300 0.015 0.000 1.048 359 R HN 0.675 nan 8.270 nan 0.000 0.490 360 A N 3.678 126.524 122.820 0.043 0.000 3.168 360 A HA 0.276 4.597 4.320 0.001 0.000 0.260 360 A C -0.401 177.224 177.584 0.069 0.000 1.598 360 A CA 0.002 52.090 52.037 0.085 0.000 1.285 360 A CB 0.059 19.107 19.000 0.081 0.000 1.149 360 A HN 0.648 nan 8.150 nan 0.000 0.630 361 S N -0.651 115.097 115.700 0.079 0.000 2.614 361 S HA 0.323 4.794 4.470 0.001 0.000 0.280 361 S C 0.319 174.974 174.600 0.092 0.000 1.111 361 S CA 0.331 58.566 58.200 0.058 0.000 0.847 361 S CB 0.330 63.547 63.200 0.028 0.000 1.079 361 S HN 1.031 nan 8.310 nan 0.000 0.452 362 T N 0.251 114.819 114.554 0.023 0.000 3.122 362 T HA 0.312 4.662 4.350 0.001 0.000 0.250 362 T C 0.326 174.829 174.700 -0.329 0.000 1.067 362 T CA -0.007 62.061 62.100 -0.054 0.000 0.966 362 T CB -0.326 68.490 68.868 -0.087 0.000 1.002 362 T HN 0.591 nan 8.240 nan 0.000 0.542 363 Q N 1.883 121.581 119.800 -0.170 0.000 2.348 363 Q HA 0.507 4.848 4.340 0.001 0.000 0.251 363 Q C -1.016 174.901 176.000 -0.138 0.000 1.113 363 Q CA -0.367 55.302 55.803 -0.223 0.000 0.902 363 Q CB -0.056 28.620 28.738 -0.103 0.000 1.333 363 Q HN 0.747 nan 8.270 nan 0.000 0.457 364 F N -1.047 118.757 119.950 -0.243 0.000 2.668 364 F HA 0.565 5.092 4.527 0.001 0.000 0.309 364 F C -0.902 174.659 175.800 -0.397 0.000 1.117 364 F CA -1.613 56.217 58.000 -0.283 0.000 0.951 364 F CB 1.106 39.931 39.000 -0.292 0.000 1.323 364 F HN -0.052 nan 8.300 nan 0.000 0.451 365 K N 1.230 121.590 120.400 -0.066 0.000 2.144 365 K HA 0.291 4.612 4.320 0.001 0.000 0.270 365 K C -1.103 175.440 176.600 -0.096 0.000 1.005 365 K CA -0.392 55.824 56.287 -0.118 0.000 0.932 365 K CB 1.093 33.589 32.500 -0.008 0.000 1.021 365 K HN 0.653 nan 8.250 nan 0.000 0.462 366 W N 0.000 121.380 121.300 0.133 0.000 2.388 366 W HA 0.000 4.660 4.660 0.001 0.000 0.303 366 W CA 0.000 57.419 57.345 0.124 0.000 1.226 366 W CB 0.000 29.511 29.460 0.085 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535