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 3mm6_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 0.000 176.602 176.600 0.004 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 5 G N 0.943 109.747 108.800 0.006 0.000 2.722 5 G HA2 -0.018 3.942 3.960 0.001 0.000 0.686 5 G HA3 -0.018 3.942 3.960 0.001 0.000 0.686 5 G C -0.132 174.777 174.900 0.015 0.000 1.282 5 G CA -0.575 44.532 45.100 0.012 0.000 0.817 5 G HN 0.712 nan 8.290 nan 0.000 0.605 6 V N 2.609 122.537 119.914 0.023 0.000 2.694 6 V HA 0.093 4.214 4.120 0.001 0.000 0.306 6 V C 1.398 177.525 176.094 0.055 0.000 1.054 6 V CA 0.593 62.913 62.300 0.033 0.000 1.161 6 V CB 0.682 32.532 31.823 0.045 0.000 0.916 6 V HN 0.731 nan 8.190 nan 0.000 0.490 7 K N 3.177 123.605 120.400 0.046 0.000 2.382 7 K HA 0.444 4.764 4.320 0.001 0.000 0.275 7 K C 0.335 177.112 176.600 0.296 0.000 1.009 7 K CA 0.044 56.385 56.287 0.089 0.000 0.970 7 K CB 0.783 33.218 32.500 -0.107 0.000 0.934 7 K HN 1.007 nan 8.250 nan 0.000 0.479 8 T N -1.505 113.252 114.554 0.338 0.000 2.787 8 T HA 0.264 4.614 4.350 0.001 0.000 0.297 8 T C -0.833 174.004 174.700 0.230 0.000 1.221 8 T CA -0.856 61.418 62.100 0.290 0.000 1.006 8 T CB 1.137 70.073 68.868 0.112 0.000 1.328 8 T HN 0.684 nan 8.240 nan 0.000 0.509 9 D N -0.236 120.158 120.400 -0.010 0.000 2.837 9 D HA -0.163 4.477 4.640 0.001 0.000 0.230 9 D C 0.279 176.583 176.300 0.007 0.000 1.152 9 D CA 1.436 55.407 54.000 -0.049 0.000 0.736 9 D CB -1.692 39.115 40.800 0.011 0.000 1.084 9 D HN 0.633 nan 8.370 nan 0.000 0.429 10 F N -1.573 118.386 119.950 0.014 0.000 2.754 10 F HA 0.434 4.962 4.527 0.001 0.000 0.297 10 F C 1.600 177.415 175.800 0.025 0.000 1.122 10 F CA 0.272 58.281 58.000 0.015 0.000 1.400 10 F CB -0.076 38.931 39.000 0.013 0.000 1.117 10 F HN 0.192 nan 8.300 nan 0.000 0.587 11 G N 1.563 110.183 108.800 -0.299 0.000 2.741 11 G HA2 -0.142 3.818 3.960 0.001 0.000 0.222 11 G HA3 -0.142 3.818 3.960 0.001 0.000 0.222 11 G C -2.622 172.270 174.900 -0.014 0.000 1.364 11 G CA -0.692 44.335 45.100 -0.122 0.000 0.866 11 G HN 0.400 nan 8.290 nan 0.000 0.555 12 P HA 0.448 nan 4.420 nan 0.000 0.276 12 P C -2.249 175.163 177.300 0.187 0.000 1.244 12 P CA -1.020 62.147 63.100 0.112 0.000 0.801 12 P CB 0.014 31.779 31.700 0.108 0.000 1.006 13 P HA -0.013 nan 4.420 nan 0.000 0.267 13 P C -0.618 176.832 177.300 0.250 0.000 1.200 13 P CA 0.116 63.337 63.100 0.202 0.000 0.772 13 P CB 0.067 31.864 31.700 0.163 0.000 0.855 14 Y N 3.298 123.640 120.300 0.070 0.000 2.436 14 Y HA 0.086 4.636 4.550 0.001 0.000 0.336 14 Y C 1.412 177.292 175.900 -0.033 0.000 1.049 14 Y CA -1.021 57.085 58.100 0.009 0.000 1.294 14 Y CB -0.071 38.331 38.460 -0.096 0.000 1.179 14 Y HN 0.387 nan 8.280 nan 0.000 0.520 15 F N 3.551 123.374 119.950 -0.212 0.000 2.202 15 F HA -0.097 4.431 4.527 0.001 0.000 0.301 15 F C 1.766 177.384 175.800 -0.303 0.000 1.082 15 F CA 1.170 59.062 58.000 -0.181 0.000 1.313 15 F CB -0.430 38.508 39.000 -0.103 0.000 1.024 15 F HN 0.420 nan 8.300 nan 0.000 0.495 16 R N 0.844 120.316 120.500 -1.714 0.000 2.096 16 R HA -0.135 4.206 4.340 0.001 0.000 0.235 16 R C 1.490 177.523 176.300 -0.445 0.000 1.127 16 R CA 1.597 57.055 56.100 -1.070 0.000 0.968 16 R CB -0.716 28.863 30.300 -1.200 0.000 0.861 16 R HN 0.378 nan 8.270 nan 0.000 0.440 17 D N 0.491 120.693 120.400 -0.332 0.000 2.350 17 D HA -0.096 4.545 4.640 0.001 0.000 0.216 17 D C 1.233 177.556 176.300 0.040 0.000 0.968 17 D CA 0.945 54.901 54.000 -0.074 0.000 0.894 17 D CB 0.126 40.934 40.800 0.012 0.000 0.909 17 D HN 0.281 nan 8.370 nan 0.000 0.520 18 L N 0.069 121.329 121.223 0.061 0.000 2.857 18 L HA 0.252 4.593 4.340 0.001 0.000 0.249 18 L C 0.358 177.387 176.870 0.265 0.000 1.172 18 L CA -0.156 54.828 54.840 0.240 0.000 0.980 18 L CB 0.347 42.545 42.059 0.232 0.000 1.299 18 L HN -0.194 nan 8.230 nan 0.000 0.535 19 L N -0.331 120.908 121.223 0.026 0.000 2.357 19 L HA 0.310 4.650 4.340 0.001 0.000 0.273 19 L C 0.697 177.186 176.870 -0.635 0.000 1.080 19 L CA -0.686 54.074 54.840 -0.133 0.000 0.803 19 L CB 0.713 42.748 42.059 -0.041 0.000 1.174 19 L HN 0.092 nan 8.230 nan 0.000 0.443 20 H N 3.909 122.461 119.070 -0.864 0.000 3.001 20 H HA -0.015 4.542 4.556 0.001 0.000 0.334 20 H C -1.850 173.167 175.328 -0.518 0.000 1.034 20 H CA -0.953 54.497 56.048 -0.996 0.000 1.420 20 H CB 1.469 30.927 29.762 -0.506 0.000 1.405 20 H HN 0.342 nan 8.280 nan 0.000 0.593 21 P HA -0.201 nan 4.420 nan 0.000 0.217 21 P C 1.684 178.998 177.300 0.024 0.000 1.151 21 P CA 1.068 64.073 63.100 -0.159 0.000 0.849 21 P CB 0.285 31.891 31.700 -0.156 0.000 0.787 22 V N -0.901 119.167 119.914 0.257 0.000 2.427 22 V HA -0.200 3.920 4.120 0.001 0.000 0.248 22 V C 2.296 178.425 176.094 0.058 0.000 1.051 22 V CA 1.503 63.887 62.300 0.140 0.000 1.048 22 V CB -0.959 30.945 31.823 0.136 0.000 0.666 22 V HN 0.073 nan 8.190 nan 0.000 0.456 23 I N 0.446 121.052 120.570 0.060 0.000 2.286 23 I HA -0.165 4.005 4.170 0.001 0.000 0.245 23 I C 2.698 178.887 176.117 0.119 0.000 1.104 23 I CA 1.300 62.660 61.300 0.100 0.000 1.397 23 I CB -0.621 37.329 38.000 -0.083 0.000 1.072 23 I HN 0.264 nan 8.210 nan 0.000 0.417 24 A N 0.968 123.813 122.820 0.042 0.000 1.908 24 A HA -0.288 4.033 4.320 0.001 0.000 0.218 24 A C 2.409 180.003 177.584 0.015 0.000 1.181 24 A CA 2.086 54.142 52.037 0.032 0.000 0.627 24 A CB -0.600 18.359 19.000 -0.070 0.000 0.818 24 A HN 0.373 nan 8.150 nan 0.000 0.445 25 K N -0.689 119.695 120.400 -0.028 0.000 2.097 25 K HA -0.122 4.199 4.320 0.001 0.000 0.206 25 K C 0.707 177.232 176.600 -0.124 0.000 1.049 25 K CA 1.522 57.769 56.287 -0.066 0.000 0.933 25 K CB -0.130 32.328 32.500 -0.070 0.000 0.717 25 K HN 0.460 nan 8.250 nan 0.000 0.442 26 N N -0.012 118.561 118.700 -0.211 0.000 2.214 26 N HA -0.048 4.692 4.740 0.001 0.000 0.214 26 N C -0.738 174.454 175.510 -0.531 0.000 1.132 26 N CA -0.153 52.586 53.050 -0.517 0.000 0.856 26 N CB 0.245 38.170 38.487 -0.936 0.000 1.020 26 N HN 0.142 nan 8.380 nan 0.000 0.509 27 Y N 1.885 122.040 120.300 -0.241 0.000 2.881 27 Y HA -0.021 4.529 4.550 0.001 0.000 0.335 27 Y C 1.612 177.460 175.900 -0.086 0.000 1.263 27 Y CA 1.190 59.262 58.100 -0.047 0.000 1.572 27 Y CB 0.050 38.520 38.460 0.017 0.000 1.237 27 Y HN 0.415 nan 8.280 nan 0.000 0.568 28 G N 4.622 113.348 108.800 -0.123 0.000 2.187 28 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 28 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 28 G C 0.390 175.240 174.900 -0.084 0.000 1.000 28 G CA 0.578 45.664 45.100 -0.023 0.000 0.718 28 G HN 0.658 nan 8.290 nan 0.000 0.519 29 K N -0.955 119.240 120.400 -0.342 0.000 3.123 29 K HA 0.266 4.586 4.320 0.001 0.000 0.209 29 K C -0.441 175.874 176.600 -0.475 0.000 1.132 29 K CA -0.618 55.467 56.287 -0.337 0.000 0.992 29 K CB 0.547 32.867 32.500 -0.301 0.000 0.773 29 K HN 0.359 nan 8.250 nan 0.000 0.458 30 W N 1.211 122.467 121.300 -0.074 0.000 2.365 30 W HA 0.298 4.959 4.660 0.000 0.000 0.316 30 W C 1.255 177.729 176.519 -0.074 0.000 1.164 30 W CA -0.668 56.617 57.345 -0.099 0.000 1.204 30 W CB 1.060 30.457 29.460 -0.105 0.000 1.213 30 W HN -0.035 nan 8.180 nan 0.000 0.539 31 K N 1.327 121.798 120.400 0.117 0.000 2.029 31 K HA -0.024 4.297 4.320 0.001 0.000 0.205 31 K C -0.424 176.290 176.600 0.190 0.000 1.042 31 K CA 1.175 57.519 56.287 0.095 0.000 0.949 31 K CB 0.052 32.562 32.500 0.017 0.000 0.740 31 K HN 0.538 nan 8.250 nan 0.000 0.442 32 Y N -1.104 119.265 120.300 0.115 0.000 2.656 32 Y HA 0.350 4.901 4.550 0.001 0.000 0.334 32 Y C -0.903 175.016 175.900 0.032 0.000 1.179 32 Y CA -1.671 56.458 58.100 0.049 0.000 1.050 32 Y CB 0.592 39.033 38.460 -0.031 0.000 1.308 32 Y HN 0.072 nan 8.280 nan 0.000 0.456 33 H N 0.502 119.669 119.070 0.160 0.000 2.651 33 H HA 0.762 5.319 4.556 0.001 0.000 0.353 33 H C -1.530 173.890 175.328 0.154 0.000 1.178 33 H CA -0.778 55.284 56.048 0.024 0.000 1.224 33 H CB 2.680 32.367 29.762 -0.126 0.000 1.702 33 H HN 0.960 nan 8.280 nan 0.000 0.550 34 E N 2.082 122.249 120.200 -0.056 0.000 2.307 34 E HA 0.306 4.656 4.350 0.001 0.000 0.280 34 E C -1.588 175.013 176.600 0.002 0.000 0.900 34 E CA -0.729 55.613 56.400 -0.098 0.000 0.790 34 E CB 2.389 32.111 29.700 0.036 0.000 1.261 34 E HN 0.427 nan 8.360 nan 0.000 0.405 35 V N 5.281 125.188 119.914 -0.012 0.000 2.446 35 V HA 0.016 4.137 4.120 0.001 0.000 0.276 35 V C 1.163 177.270 176.094 0.021 0.000 1.030 35 V CA 0.021 62.326 62.300 0.009 0.000 1.033 35 V CB 0.907 32.717 31.823 -0.021 0.000 0.993 35 V HN 0.702 nan 8.190 nan 0.000 0.477 36 V N 4.705 124.638 119.914 0.032 0.000 2.426 36 V HA 0.077 4.197 4.120 0.001 0.000 0.242 36 V C 0.705 176.791 176.094 -0.014 0.000 1.036 36 V CA 1.579 63.896 62.300 0.028 0.000 1.044 36 V CB -0.333 31.527 31.823 0.061 0.000 0.688 36 V HN 1.052 nan 8.190 nan 0.000 0.462 37 K N -1.118 119.254 120.400 -0.047 0.000 2.615 37 K HA 0.416 4.736 4.320 0.001 0.000 0.291 37 K C -3.334 173.136 176.600 -0.217 0.000 1.017 37 K CA -1.883 54.327 56.287 -0.128 0.000 0.882 37 K CB 1.279 33.701 32.500 -0.130 0.000 1.522 37 K HN -0.221 nan 8.250 nan 0.000 0.412 38 P HA -0.023 nan 4.420 nan 0.000 0.261 38 P C 0.544 177.669 177.300 -0.292 0.000 1.173 38 P CA 2.155 64.946 63.100 -0.514 0.000 0.760 38 P CB 0.392 31.762 31.700 -0.551 0.000 0.783 39 G N 1.422 110.077 108.800 -0.241 0.000 2.179 39 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 39 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 39 G C -0.062 174.690 174.900 -0.247 0.000 0.977 39 G CA 0.005 44.931 45.100 -0.290 0.000 0.641 39 G HN 0.542 nan 8.290 nan 0.000 0.533 40 V N 1.897 121.714 119.914 -0.162 0.000 2.447 40 V HA 0.582 4.703 4.120 0.001 0.000 0.292 40 V C 0.113 176.194 176.094 -0.021 0.000 1.021 40 V CA -0.718 61.530 62.300 -0.086 0.000 0.850 40 V CB 1.573 33.349 31.823 -0.077 0.000 1.005 40 V HN 0.323 nan 8.190 nan 0.000 0.426 41 I N 4.097 124.660 120.570 -0.012 0.000 2.378 41 I HA 0.498 4.668 4.170 0.001 0.000 0.291 41 I C -0.015 176.116 176.117 0.024 0.000 0.992 41 I CA -0.733 60.564 61.300 -0.006 0.000 1.154 41 I CB 1.894 39.842 38.000 -0.087 0.000 1.315 41 I HN 0.513 nan 8.210 nan 0.000 0.448 42 K N 7.071 127.486 120.400 0.025 0.000 2.227 42 K HA 0.459 4.779 4.320 0.001 0.000 0.280 42 K C -0.710 175.777 176.600 -0.188 0.000 1.041 42 K CA -0.511 55.689 56.287 -0.145 0.000 0.905 42 K CB 0.869 33.346 32.500 -0.039 0.000 1.068 42 K HN 0.579 nan 8.250 nan 0.000 0.470 43 R N 3.026 123.340 120.500 -0.310 0.000 2.437 43 R HA 0.369 4.709 4.340 0.001 0.000 0.310 43 R C -1.158 175.041 176.300 -0.169 0.000 0.955 43 R CA -0.942 54.982 56.100 -0.293 0.000 0.851 43 R CB 1.981 31.933 30.300 -0.580 0.000 1.161 43 R HN 0.291 nan 8.270 nan 0.000 0.446 44 V N 2.716 122.503 119.914 -0.212 0.000 2.384 44 V HA 0.468 4.589 4.120 0.001 0.000 0.287 44 V C 0.234 176.315 176.094 -0.023 0.000 1.020 44 V CA -0.763 61.379 62.300 -0.264 0.000 0.850 44 V CB 1.444 32.785 31.823 -0.804 0.000 0.987 44 V HN 0.917 nan 8.190 nan 0.000 0.436 45 A N 3.132 125.941 122.820 -0.018 0.000 2.286 45 A HA 0.517 4.837 4.320 0.001 0.000 0.286 45 A C 1.015 178.488 177.584 -0.186 0.000 1.097 45 A CA -0.343 51.558 52.037 -0.228 0.000 0.821 45 A CB 0.398 19.099 19.000 -0.498 0.000 1.076 45 A HN 0.918 nan 8.150 nan 0.000 0.490 46 E N 0.360 120.440 120.200 -0.200 0.000 2.171 46 E HA -0.204 4.146 4.350 0.001 0.000 0.197 46 E C 2.099 178.630 176.600 -0.115 0.000 0.997 46 E CA 1.881 58.205 56.400 -0.128 0.000 0.810 46 E CB -0.067 29.563 29.700 -0.116 0.000 0.738 46 E HN 0.842 nan 8.360 nan 0.000 0.467 47 S N -1.405 114.204 115.700 -0.152 0.000 2.447 47 S HA -0.013 4.458 4.470 0.001 0.000 0.233 47 S C 1.750 176.300 174.600 -0.083 0.000 1.006 47 S CA 0.765 58.897 58.200 -0.113 0.000 0.957 47 S CB 0.227 63.347 63.200 -0.133 0.000 0.773 47 S HN 0.430 nan 8.310 nan 0.000 0.507 48 G N 0.702 109.447 108.800 -0.090 0.000 2.195 48 G HA2 -0.181 3.779 3.960 0.001 0.000 0.224 48 G HA3 -0.181 3.779 3.960 0.001 0.000 0.224 48 G C -0.350 174.513 174.900 -0.062 0.000 0.990 48 G CA -0.033 45.030 45.100 -0.062 0.000 0.639 48 G HN 0.525 nan 8.290 nan 0.000 0.514 49 D N 0.396 120.747 120.400 -0.081 0.000 2.449 49 D HA 0.408 5.048 4.640 0.001 0.000 0.236 49 D C 0.351 176.624 176.300 -0.046 0.000 1.149 49 D CA 0.667 54.633 54.000 -0.056 0.000 0.878 49 D CB 1.825 42.583 40.800 -0.070 0.000 1.198 49 D HN 0.219 nan 8.370 nan 0.000 0.446 50 V N 3.382 123.270 119.914 -0.043 0.000 2.638 50 V HA 0.482 4.603 4.120 0.001 0.000 0.306 50 V C 0.067 176.064 176.094 -0.160 0.000 1.052 50 V CA -0.761 61.465 62.300 -0.125 0.000 0.885 50 V CB 2.110 33.835 31.823 -0.162 0.000 0.999 50 V HN 0.396 nan 8.190 nan 0.000 0.424 51 I N 3.660 124.086 120.570 -0.241 0.000 2.730 51 I HA 0.595 4.765 4.170 0.001 0.000 0.298 51 I C -1.639 174.243 176.117 -0.392 0.000 1.089 51 I CA -0.668 60.511 61.300 -0.202 0.000 1.041 51 I CB 2.527 40.502 38.000 -0.041 0.000 1.235 51 I HN 0.586 nan 8.210 nan 0.000 0.423 52 Y N 5.619 125.946 120.300 0.044 0.000 2.328 52 Y HA 0.488 5.038 4.550 0.001 0.000 0.337 52 Y C -0.306 175.628 175.900 0.055 0.000 0.966 52 Y CA -0.847 57.269 58.100 0.027 0.000 1.136 52 Y CB 1.687 40.159 38.460 0.019 0.000 1.170 52 Y HN 0.089 nan 8.280 nan 0.000 0.470 53 V N 5.334 125.328 119.914 0.134 0.000 2.348 53 V HA 0.305 4.425 4.120 0.001 0.000 0.270 53 V C -0.302 175.795 176.094 0.004 0.000 1.037 53 V CA -0.801 61.546 62.300 0.078 0.000 0.872 53 V CB 0.820 32.664 31.823 0.036 0.000 1.002 53 V HN 0.515 nan 8.190 nan 0.000 0.464 54 V N 5.994 125.910 119.914 0.005 0.000 2.347 54 V HA 0.492 4.613 4.120 0.001 0.000 0.280 54 V C 0.235 176.263 176.094 -0.111 0.000 1.021 54 V CA -0.682 61.575 62.300 -0.072 0.000 0.847 54 V CB 1.393 33.199 31.823 -0.029 0.000 0.990 54 V HN 0.848 nan 8.190 nan 0.000 0.444 55 R N 3.798 124.113 120.500 -0.309 0.000 2.407 55 R HA 0.698 5.039 4.340 0.001 0.000 0.303 55 R C -1.716 174.320 176.300 -0.440 0.000 0.981 55 R CA -0.391 55.579 56.100 -0.216 0.000 0.905 55 R CB 1.094 31.302 30.300 -0.153 0.000 1.099 55 R HN 0.551 nan 8.270 nan 0.000 0.459 56 F N 0.734 120.771 119.950 0.146 0.000 2.576 56 F HA 0.437 4.964 4.527 0.001 0.000 0.313 56 F C 0.814 176.753 175.800 0.231 0.000 1.078 56 F CA -0.834 57.308 58.000 0.237 0.000 0.921 56 F CB 2.086 41.251 39.000 0.276 0.000 1.232 56 F HN 0.601 nan 8.300 nan 0.000 0.459 57 G N 0.468 109.506 108.800 0.397 0.000 2.467 57 G HA2 0.524 4.485 3.960 0.001 0.000 0.257 57 G HA3 0.524 4.485 3.960 0.001 0.000 0.257 57 G C -0.587 174.147 174.900 -0.276 0.000 1.227 57 G CA -0.237 44.843 45.100 -0.033 0.000 0.835 57 G HN 0.750 nan 8.290 nan 0.000 0.556 58 T N -0.954 113.389 114.554 -0.351 0.000 2.906 58 T HA 0.650 5.000 4.350 0.001 0.000 0.295 58 T C -2.162 172.324 174.700 -0.358 0.000 1.075 58 T CA -1.558 60.122 62.100 -0.700 0.000 1.005 58 T CB 2.793 71.440 68.868 -0.367 0.000 1.136 58 T HN 0.236 nan 8.240 nan 0.000 0.498 59 P HA 0.150 nan 4.420 nan 0.000 0.253 59 P C 0.951 178.283 177.300 0.052 0.000 1.281 59 P CA -0.065 62.983 63.100 -0.086 0.000 0.792 59 P CB -0.024 31.655 31.700 -0.035 0.000 1.193 60 R N -1.914 118.611 120.500 0.042 0.000 1.396 60 R HA -0.245 4.095 4.340 0.001 0.000 0.053 60 R C 0.328 176.647 176.300 0.032 0.000 0.951 60 R CA 1.517 57.646 56.100 0.048 0.000 1.960 60 R CB -1.948 28.341 30.300 -0.018 0.000 0.309 60 R HN 0.260 nan 8.270 nan 0.000 0.719 61 L N 3.050 124.305 121.223 0.054 0.000 2.534 61 L HA 0.342 4.683 4.340 0.001 0.000 0.271 61 L C -0.573 176.356 176.870 0.097 0.000 1.178 61 L CA 0.910 55.784 54.840 0.056 0.000 0.907 61 L CB 0.489 42.591 42.059 0.072 0.000 1.164 61 L HN 0.255 nan 8.230 nan 0.000 0.482 62 L N 4.314 125.594 121.223 0.095 0.000 2.381 62 L HA 0.440 4.781 4.340 0.001 0.000 0.268 62 L C 0.214 177.157 176.870 0.122 0.000 0.997 62 L CA -0.705 54.230 54.840 0.157 0.000 0.818 62 L CB 1.994 44.168 42.059 0.191 0.000 1.310 62 L HN 0.663 nan 8.230 nan 0.000 0.416 63 S N 1.540 117.335 115.700 0.159 0.000 2.565 63 S HA 0.211 4.681 4.470 0.001 0.000 0.276 63 S C 1.386 176.035 174.600 0.081 0.000 1.326 63 S CA -0.651 57.639 58.200 0.149 0.000 1.045 63 S CB 0.558 63.897 63.200 0.231 0.000 0.918 63 S HN 0.556 nan 8.310 nan 0.000 0.505 64 I N 2.465 123.010 120.570 -0.042 0.000 2.502 64 I HA -0.162 4.008 4.170 0.001 0.000 0.258 64 I C 1.155 177.135 176.117 -0.229 0.000 1.172 64 I CA 1.533 62.725 61.300 -0.179 0.000 1.430 64 I CB -0.639 37.156 38.000 -0.341 0.000 1.086 64 I HN 0.678 nan 8.210 nan 0.000 0.440 65 Y N 1.929 122.259 120.300 0.050 0.000 2.337 65 Y HA -0.083 4.467 4.550 0.001 0.000 0.293 65 Y C 2.854 178.777 175.900 0.038 0.000 1.123 65 Y CA 1.542 59.666 58.100 0.039 0.000 1.201 65 Y CB -0.703 37.775 38.460 0.030 0.000 1.011 65 Y HN 0.134 nan 8.280 nan 0.000 0.545 66 T N -0.584 114.074 114.554 0.173 0.000 2.777 66 T HA -0.150 4.200 4.350 0.001 0.000 0.266 66 T C 2.115 176.885 174.700 0.115 0.000 1.040 66 T CA 1.481 63.651 62.100 0.115 0.000 1.141 66 T CB -0.656 68.312 68.868 0.168 0.000 0.868 66 T HN 0.091 nan 8.240 nan 0.000 0.444 67 V N 1.528 121.525 119.914 0.138 0.000 2.343 67 V HA -0.183 3.938 4.120 0.001 0.000 0.247 67 V C 2.597 178.757 176.094 0.109 0.000 1.051 67 V CA 1.650 64.048 62.300 0.163 0.000 1.036 67 V CB -0.576 31.316 31.823 0.116 0.000 0.654 67 V HN 0.378 nan 8.190 nan 0.000 0.451 68 R N -0.370 120.167 120.500 0.061 0.000 2.115 68 R HA -0.150 4.190 4.340 0.001 0.000 0.230 68 R C 2.285 178.624 176.300 0.064 0.000 1.111 68 R CA 1.406 57.539 56.100 0.054 0.000 0.976 68 R CB -0.197 30.127 30.300 0.039 0.000 0.870 68 R HN 0.606 nan 8.270 nan 0.000 0.445 69 E N 0.450 120.686 120.200 0.061 0.000 2.107 69 E HA -0.110 4.241 4.350 0.001 0.000 0.191 69 E C 1.878 178.499 176.600 0.035 0.000 0.982 69 E CA 0.762 57.180 56.400 0.030 0.000 0.809 69 E CB 0.080 29.772 29.700 -0.013 0.000 0.756 69 E HN 0.256 nan 8.360 nan 0.000 0.459 70 L N 0.164 121.422 121.223 0.059 0.000 2.093 70 L HA -0.200 4.140 4.340 0.001 0.000 0.208 70 L C 2.472 179.434 176.870 0.153 0.000 1.085 70 L CA 0.510 55.420 54.840 0.118 0.000 0.755 70 L CB -0.301 41.834 42.059 0.127 0.000 0.904 70 L HN 0.331 nan 8.230 nan 0.000 0.435 71 C N 0.011 119.377 119.300 0.110 0.000 2.413 71 C HA -0.193 4.267 4.460 0.001 0.000 0.276 71 C C 2.450 177.493 174.990 0.088 0.000 1.236 71 C CA 0.783 59.855 59.018 0.091 0.000 1.735 71 C CB -0.772 27.007 27.740 0.066 0.000 2.031 71 C HN 0.556 nan 8.230 nan 0.000 0.474 72 D N 0.674 121.118 120.400 0.072 0.000 2.123 72 D HA -0.098 4.542 4.640 0.001 0.000 0.196 72 D C 1.870 178.218 176.300 0.080 0.000 0.992 72 D CA 1.239 55.272 54.000 0.055 0.000 0.833 72 D CB -0.399 40.423 40.800 0.037 0.000 0.954 72 D HN 0.484 nan 8.370 nan 0.000 0.455 73 I N 0.850 121.495 120.570 0.125 0.000 2.252 73 I HA -0.202 3.969 4.170 0.001 0.000 0.245 73 I C 2.413 178.716 176.117 0.310 0.000 1.102 73 I CA 0.928 62.339 61.300 0.184 0.000 1.385 73 I CB -0.121 37.925 38.000 0.078 0.000 1.064 73 I HN -0.081 nan 8.210 nan 0.000 0.414 74 A N 0.172 123.221 122.820 0.382 0.000 1.968 74 A HA -0.194 4.127 4.320 0.001 0.000 0.217 74 A C 1.891 179.613 177.584 0.230 0.000 1.169 74 A CA 1.688 53.974 52.037 0.415 0.000 0.638 74 A CB -0.460 18.682 19.000 0.237 0.000 0.812 74 A HN 0.298 nan 8.150 nan 0.000 0.446 75 D N -0.440 120.033 120.400 0.121 0.000 2.144 75 D HA -0.124 4.517 4.640 0.001 0.000 0.199 75 D C 1.878 178.187 176.300 0.016 0.000 0.984 75 D CA 1.395 55.425 54.000 0.049 0.000 0.834 75 D CB -0.118 40.691 40.800 0.014 0.000 0.955 75 D HN 0.587 nan 8.370 nan 0.000 0.465 76 K N -1.062 119.320 120.400 -0.030 0.000 2.167 76 K HA -0.083 4.238 4.320 0.001 0.000 0.203 76 K C 1.042 177.414 176.600 -0.381 0.000 1.052 76 K CA 0.943 57.072 56.287 -0.264 0.000 0.956 76 K CB 0.167 32.417 32.500 -0.416 0.000 0.735 76 K HN 0.198 nan 8.250 nan 0.000 0.451 77 Y N -2.166 118.187 120.300 0.088 0.000 2.423 77 Y HA 0.232 4.782 4.550 0.001 0.000 0.257 77 Y C 1.519 177.540 175.900 0.202 0.000 1.087 77 Y CA -0.323 57.836 58.100 0.099 0.000 1.258 77 Y CB 1.274 39.739 38.460 0.008 0.000 1.237 77 Y HN -0.079 nan 8.280 nan 0.000 0.517 78 S N -0.458 115.491 115.700 0.415 0.000 2.749 78 S HA 0.120 4.590 4.470 0.001 0.000 0.246 78 S C -0.287 174.638 174.600 0.542 0.000 1.023 78 S CA -0.040 58.468 58.200 0.514 0.000 1.012 78 S CB -0.176 63.368 63.200 0.574 0.000 0.942 78 S HN 0.387 nan 8.310 nan 0.000 0.531 79 D N 0.980 121.595 120.400 0.358 0.000 2.911 79 D HA -0.190 4.450 4.640 0.001 0.000 0.227 79 D C 0.859 177.227 176.300 0.114 0.000 1.164 79 D CA 1.248 55.406 54.000 0.262 0.000 0.782 79 D CB -1.617 39.355 40.800 0.286 0.000 1.094 79 D HN 0.833 nan 8.370 nan 0.000 0.425 80 G N -0.936 107.888 108.800 0.040 0.000 2.136 80 G HA2 -0.325 3.635 3.960 0.001 0.000 0.242 80 G HA3 -0.325 3.635 3.960 0.001 0.000 0.242 80 G C -0.128 174.502 174.900 -0.450 0.000 0.989 80 G CA 0.429 45.397 45.100 -0.220 0.000 0.682 80 G HN 0.469 nan 8.290 nan 0.000 0.522 81 Y N -0.583 119.870 120.300 0.255 0.000 2.485 81 Y HA 0.789 5.340 4.550 0.001 0.000 0.345 81 Y C 0.583 176.675 175.900 0.320 0.000 0.998 81 Y CA -0.694 57.607 58.100 0.336 0.000 1.059 81 Y CB 1.983 40.717 38.460 0.456 0.000 1.234 81 Y HN 0.579 nan 8.280 nan 0.000 0.461 82 L N 0.338 121.815 121.223 0.423 0.000 2.940 82 L HA 0.826 5.166 4.340 0.001 0.000 0.270 82 L C -1.511 175.426 176.870 0.113 0.000 1.030 82 L CA -1.376 53.411 54.840 -0.088 0.000 0.928 82 L CB 2.670 44.387 42.059 -0.570 0.000 1.506 82 L HN 0.759 nan 8.230 nan 0.000 0.405 83 R N -0.633 119.770 120.500 -0.162 0.000 2.817 83 R HA 0.634 4.975 4.340 0.001 0.000 0.268 83 R C -1.948 174.307 176.300 -0.075 0.000 1.027 83 R CA -0.865 55.302 56.100 0.112 0.000 0.928 83 R CB 1.690 32.164 30.300 0.291 0.000 1.228 83 R HN 0.721 nan 8.270 nan 0.000 0.469 84 W N 0.914 122.231 121.300 0.028 0.000 2.655 84 W HA 0.379 5.039 4.660 0.001 0.000 0.358 84 W C -0.024 176.520 176.519 0.041 0.000 1.100 84 W CA -0.590 56.773 57.345 0.029 0.000 1.195 84 W CB 2.409 31.887 29.460 0.030 0.000 1.403 84 W HN 0.777 nan 8.180 nan 0.000 0.589 85 T N -2.229 112.473 114.554 0.246 0.000 2.922 85 T HA 0.175 4.525 4.350 0.001 0.000 0.281 85 T C 1.001 175.799 174.700 0.162 0.000 1.005 85 T CA -0.332 61.864 62.100 0.160 0.000 0.982 85 T CB 1.327 70.272 68.868 0.128 0.000 1.158 85 T HN 0.338 nan 8.240 nan 0.000 0.566 86 S N -0.668 115.104 115.700 0.119 0.000 2.603 86 S HA 0.057 4.527 4.470 0.001 0.000 0.229 86 S C 1.199 175.855 174.600 0.093 0.000 0.972 86 S CA -0.139 58.117 58.200 0.094 0.000 0.935 86 S CB -0.525 62.716 63.200 0.070 0.000 0.769 86 S HN 0.723 nan 8.310 nan 0.000 0.536 87 R N 0.856 121.432 120.500 0.126 0.000 2.577 87 R HA 0.278 4.619 4.340 0.001 0.000 0.344 87 R C -0.398 175.989 176.300 0.146 0.000 1.037 87 R CA -0.170 56.002 56.100 0.121 0.000 1.102 87 R CB 0.119 30.502 30.300 0.139 0.000 1.313 87 R HN 0.265 nan 8.270 nan 0.000 0.561 88 N N 0.980 119.785 118.700 0.176 0.000 2.776 88 N HA -0.160 4.581 4.740 0.001 0.000 0.250 88 N C -0.861 174.813 175.510 0.273 0.000 1.112 88 N CA 0.752 53.949 53.050 0.246 0.000 0.733 88 N CB -1.356 37.214 38.487 0.138 0.000 1.097 88 N HN 0.305 nan 8.380 nan 0.000 0.558 89 N N 0.328 119.165 118.700 0.227 0.000 2.445 89 N HA 0.392 5.132 4.740 0.001 0.000 0.264 89 N C 0.008 175.536 175.510 0.031 0.000 1.227 89 N CA -0.219 52.936 53.050 0.176 0.000 0.963 89 N CB 1.595 40.209 38.487 0.211 0.000 1.188 89 N HN 0.048 nan 8.380 nan 0.000 0.491 90 V N 0.334 120.199 119.914 -0.081 0.000 2.555 90 V HA 0.341 4.461 4.120 0.001 0.000 0.302 90 V C -0.709 175.277 176.094 -0.180 0.000 1.038 90 V CA -0.527 61.479 62.300 -0.490 0.000 0.887 90 V CB 1.364 32.749 31.823 -0.730 0.000 0.991 90 V HN 0.573 nan 8.190 nan 0.000 0.434 91 E N 5.220 125.181 120.200 -0.398 0.000 2.222 91 E HA 0.503 4.853 4.350 0.001 0.000 0.267 91 E C -1.706 174.484 176.600 -0.683 0.000 0.884 91 E CA -0.376 55.844 56.400 -0.300 0.000 0.764 91 E CB 2.406 31.937 29.700 -0.281 0.000 1.169 91 E HN 0.563 nan 8.360 nan 0.000 0.413 92 F N 1.092 120.793 119.950 -0.415 0.000 2.541 92 F HA 0.518 5.046 4.527 0.001 0.000 0.331 92 F C -0.302 175.151 175.800 -0.578 0.000 1.057 92 F CA -0.866 56.846 58.000 -0.480 0.000 0.975 92 F CB 0.913 39.859 39.000 -0.091 0.000 1.246 92 F HN 0.322 nan 8.300 nan 0.000 0.484 93 F N 1.278 121.415 119.950 0.313 0.000 2.445 93 F HA 0.597 5.124 4.527 0.001 0.000 0.348 93 F C -0.684 175.216 175.800 0.166 0.000 1.125 93 F CA -1.177 56.912 58.000 0.147 0.000 0.983 93 F CB 1.326 40.341 39.000 0.025 0.000 1.198 93 F HN -0.036 nan 8.300 nan 0.000 0.436 94 V N 2.368 122.473 119.914 0.318 0.000 2.448 94 V HA 0.292 4.413 4.120 0.001 0.000 0.295 94 V C 0.664 176.945 176.094 0.311 0.000 1.025 94 V CA -0.502 61.976 62.300 0.296 0.000 0.859 94 V CB 1.613 33.576 31.823 0.234 0.000 0.988 94 V HN 0.904 nan 8.190 nan 0.000 0.431 95 T N -0.573 114.132 114.554 0.252 0.000 3.009 95 T HA 0.014 4.365 4.350 0.001 0.000 0.258 95 T C 0.650 175.509 174.700 0.265 0.000 1.063 95 T CA 0.412 62.647 62.100 0.226 0.000 1.139 95 T CB 0.068 69.042 68.868 0.176 0.000 0.890 95 T HN 0.518 nan 8.240 nan 0.000 0.471 96 D N 2.456 122.984 120.400 0.215 0.000 2.441 96 D HA 0.158 4.798 4.640 0.001 0.000 0.221 96 D C 1.220 177.563 176.300 0.071 0.000 1.156 96 D CA -0.380 53.710 54.000 0.149 0.000 0.896 96 D CB 1.281 42.153 40.800 0.120 0.000 1.028 96 D HN 0.480 nan 8.370 nan 0.000 0.509 97 E N 1.768 121.979 120.200 0.018 0.000 2.219 97 E HA -0.257 4.094 4.350 0.001 0.000 0.198 97 E C 1.250 177.739 176.600 -0.185 0.000 0.998 97 E CA 1.785 58.001 56.400 -0.307 0.000 0.818 97 E CB -0.324 29.138 29.700 -0.396 0.000 0.741 97 E HN 0.252 nan 8.360 nan 0.000 0.477 98 S N -0.942 114.722 115.700 -0.061 0.000 2.607 98 S HA 0.060 4.530 4.470 0.001 0.000 0.224 98 S C 1.398 175.990 174.600 -0.014 0.000 0.969 98 S CA 0.120 58.298 58.200 -0.037 0.000 0.927 98 S CB 0.024 63.222 63.200 -0.002 0.000 0.772 98 S HN 0.168 nan 8.310 nan 0.000 0.533 99 K N 0.397 120.796 120.400 -0.001 0.000 2.355 99 K HA 0.393 4.714 4.320 0.001 0.000 0.198 99 K C 1.450 178.033 176.600 -0.030 0.000 1.039 99 K CA -0.035 56.290 56.287 0.063 0.000 1.075 99 K CB -0.048 32.562 32.500 0.183 0.000 0.870 99 K HN 0.410 nan 8.250 nan 0.000 0.540 100 I N 1.779 122.286 120.570 -0.104 0.000 2.127 100 I HA -0.324 3.846 4.170 0.001 0.000 0.241 100 I C 1.563 177.584 176.117 -0.159 0.000 1.075 100 I CA 1.546 62.755 61.300 -0.153 0.000 1.334 100 I CB -0.171 37.688 38.000 -0.235 0.000 1.040 100 I HN 0.058 nan 8.210 nan 0.000 0.405 101 D N 0.695 121.016 120.400 -0.132 0.000 2.144 101 D HA -0.172 4.468 4.640 0.001 0.000 0.199 101 D C 1.777 178.002 176.300 -0.124 0.000 0.984 101 D CA 1.144 55.077 54.000 -0.111 0.000 0.834 101 D CB -0.470 40.281 40.800 -0.082 0.000 0.955 101 D HN 0.292 nan 8.370 nan 0.000 0.465 102 D N 0.187 120.517 120.400 -0.117 0.000 2.133 102 D HA -0.143 4.497 4.640 0.001 0.000 0.195 102 D C 2.153 178.173 176.300 -0.466 0.000 0.997 102 D CA 0.416 54.337 54.000 -0.132 0.000 0.840 102 D CB -0.351 40.498 40.800 0.082 0.000 0.947 102 D HN 0.194 nan 8.370 nan 0.000 0.452 103 L N 0.561 121.329 121.223 -0.758 0.000 2.005 103 L HA -0.094 4.246 4.340 0.001 0.000 0.207 103 L C 2.176 178.762 176.870 -0.474 0.000 1.072 103 L CA 1.366 55.561 54.840 -1.074 0.000 0.744 103 L CB -0.522 41.019 42.059 -0.863 0.000 0.895 103 L HN -0.024 nan 8.230 nan 0.000 0.433 104 I N 0.410 120.883 120.570 -0.161 0.000 2.118 104 I HA -0.374 3.796 4.170 0.001 0.000 0.241 104 I C 2.217 178.338 176.117 0.007 0.000 1.070 104 I CA 1.726 63.082 61.300 0.094 0.000 1.327 104 I CB -0.676 37.338 38.000 0.023 0.000 1.034 104 I HN 0.455 nan 8.210 nan 0.000 0.405 105 N N 0.454 119.110 118.700 -0.074 0.000 2.120 105 N HA -0.234 4.507 4.740 0.001 0.000 0.188 105 N C 1.812 177.267 175.510 -0.091 0.000 1.024 105 N CA 1.424 54.440 53.050 -0.058 0.000 0.852 105 N CB -0.343 38.116 38.487 -0.046 0.000 1.003 105 N HN 0.461 nan 8.380 nan 0.000 0.424 106 E N 0.952 121.057 120.200 -0.158 0.000 2.077 106 E HA -0.100 4.250 4.350 0.001 0.000 0.193 106 E C 1.860 178.330 176.600 -0.217 0.000 0.989 106 E CA 0.798 57.110 56.400 -0.147 0.000 0.800 106 E CB 0.130 29.771 29.700 -0.097 0.000 0.746 106 E HN -0.002 nan 8.360 nan 0.000 0.452 107 V N 0.975 120.674 119.914 -0.359 0.000 2.343 107 V HA -0.278 3.843 4.120 0.001 0.000 0.247 107 V C 2.357 178.288 176.094 -0.271 0.000 1.051 107 V CA 2.120 64.125 62.300 -0.493 0.000 1.036 107 V CB -0.548 30.618 31.823 -1.095 0.000 0.654 107 V HN 0.355 nan 8.190 nan 0.000 0.451 108 Q N -0.458 119.276 119.800 -0.111 0.000 2.119 108 Q HA -0.247 4.093 4.340 0.001 0.000 0.201 108 Q C 2.349 178.335 176.000 -0.022 0.000 0.972 108 Q CA 1.814 57.626 55.803 0.015 0.000 0.847 108 Q CB -0.127 28.670 28.738 0.098 0.000 0.903 108 Q HN 0.746 nan 8.270 nan 0.000 0.433 109 E N 0.837 121.005 120.200 -0.053 0.000 2.076 109 E HA -0.137 4.213 4.350 0.001 0.000 0.190 109 E C 1.932 178.490 176.600 -0.069 0.000 0.979 109 E CA 0.571 56.944 56.400 -0.045 0.000 0.807 109 E CB 0.228 29.905 29.700 -0.038 0.000 0.761 109 E HN 0.209 nan 8.360 nan 0.000 0.454 110 R N -0.176 120.257 120.500 -0.112 0.000 2.100 110 R HA -0.022 4.318 4.340 0.001 0.000 0.220 110 R C 2.252 178.453 176.300 -0.166 0.000 1.091 110 R CA 1.307 57.336 56.100 -0.118 0.000 0.986 110 R CB 0.421 30.652 30.300 -0.116 0.000 0.888 110 R HN 0.235 nan 8.270 nan 0.000 0.444 111 V N -4.899 114.850 119.914 -0.276 0.000 3.548 111 V HA 0.476 4.596 4.120 0.001 0.000 0.279 111 V C 0.853 176.730 176.094 -0.363 0.000 1.446 111 V CA 0.355 62.387 62.300 -0.448 0.000 1.023 111 V CB 0.753 32.062 31.823 -0.856 0.000 0.820 111 V HN 0.347 nan 8.190 nan 0.000 0.438 112 G N 0.836 109.556 108.800 -0.133 0.000 2.160 112 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 112 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 112 G C -0.476 174.654 174.900 0.384 0.000 1.022 112 G CA 0.292 45.454 45.100 0.103 0.000 0.741 112 G HN 0.456 nan 8.290 nan 0.000 0.508 113 F N 1.312 121.299 119.950 0.061 0.000 2.420 113 F HA 0.524 5.052 4.527 0.001 0.000 0.342 113 F C -1.501 174.467 175.800 0.281 0.000 1.113 113 F CA -3.748 54.333 58.000 0.135 0.000 1.059 113 F CB 1.588 40.651 39.000 0.105 0.000 1.128 113 F HN -0.074 nan 8.300 nan 0.000 0.475 114 P HA 0.100 nan 4.420 nan 0.000 0.285 114 P C -0.391 177.200 177.300 0.486 0.000 1.259 114 P CA -0.361 63.000 63.100 0.435 0.000 0.794 114 P CB 1.480 33.355 31.700 0.291 0.000 0.940 115 C N 3.509 122.972 119.300 0.271 0.000 2.648 115 C HA 0.625 5.086 4.460 0.001 0.000 0.415 115 C C 1.080 176.001 174.990 -0.116 0.000 1.366 115 C CA 1.855 60.729 59.018 -0.241 0.000 1.756 115 C CB -1.909 25.607 27.740 -0.373 0.000 2.549 115 C HN 0.891 nan 8.230 nan 0.000 0.597 116 G N 2.590 111.255 108.800 -0.225 0.000 2.398 116 G HA2 0.501 4.461 3.960 0.001 0.000 0.251 116 G HA3 0.501 4.461 3.960 0.001 0.000 0.251 116 G C 0.354 174.808 174.900 -0.744 0.000 1.277 116 G CA 0.468 45.296 45.100 -0.454 0.000 0.927 116 G HN 2.036 nan 8.290 nan 0.000 0.477 117 G N -1.492 106.490 108.800 -1.362 0.000 2.141 117 G HA2 0.170 4.130 3.960 0.001 0.000 0.242 117 G HA3 0.170 4.130 3.960 0.001 0.000 0.242 117 G C 0.674 175.499 174.900 -0.126 0.000 0.982 117 G CA 1.624 46.194 45.100 -0.883 0.000 0.662 117 G HN 2.330 nan 8.290 nan 0.000 0.527 118 T N -2.334 112.174 114.554 -0.077 0.000 2.937 118 T HA 0.807 5.158 4.350 0.001 0.000 0.283 118 T C -0.145 174.682 174.700 0.210 0.000 1.012 118 T CA -0.114 61.982 62.100 -0.006 0.000 0.997 118 T CB 2.285 71.103 68.868 -0.083 0.000 1.136 118 T HN 1.656 nan 8.240 nan 0.000 0.551 119 W N -0.666 120.486 121.300 -0.246 0.000 3.005 119 W HA 0.713 5.374 4.660 0.001 0.000 0.343 119 W C -2.325 173.823 176.519 -0.618 0.000 1.243 119 W CA -0.863 56.117 57.345 -0.609 0.000 1.186 119 W CB 0.861 30.166 29.460 -0.259 0.000 1.453 119 W HN 0.693 nan 8.180 nan 0.000 0.575 120 D N 0.226 120.247 120.400 -0.632 0.000 2.386 120 D HA 0.444 5.084 4.640 0.001 0.000 0.247 120 D C 0.544 176.615 176.300 -0.382 0.000 1.336 120 D CA -0.016 53.726 54.000 -0.430 0.000 0.976 120 D CB 1.722 42.325 40.800 -0.329 0.000 1.257 120 D HN 0.708 nan 8.370 nan 0.000 0.570 121 A N 2.586 125.319 122.820 -0.145 0.000 2.015 121 A HA -0.030 4.291 4.320 0.001 0.000 0.219 121 A C 1.934 179.596 177.584 0.130 0.000 1.163 121 A CA 1.274 53.360 52.037 0.081 0.000 0.646 121 A CB -0.201 18.919 19.000 0.199 0.000 0.806 121 A HN 0.458 nan 8.150 nan 0.000 0.448 122 V N 0.195 120.119 119.914 0.016 0.000 2.237 122 V HA -0.264 3.856 4.120 0.001 0.000 0.245 122 V C 2.394 178.502 176.094 0.023 0.000 1.046 122 V CA 2.349 64.655 62.300 0.010 0.000 1.007 122 V CB -0.691 31.099 31.823 -0.056 0.000 0.638 122 V HN 0.519 nan 8.190 nan 0.000 0.445 123 K N -0.073 120.311 120.400 -0.026 0.000 2.155 123 K HA 0.097 4.418 4.320 0.001 0.000 0.203 123 K C 1.343 177.926 176.600 -0.028 0.000 1.052 123 K CA 0.882 57.154 56.287 -0.026 0.000 0.948 123 K CB -0.186 32.291 32.500 -0.038 0.000 0.728 123 K HN 0.644 nan 8.250 nan 0.000 0.448 124 G N 2.125 110.893 108.800 -0.054 0.000 2.203 124 G HA2 -0.222 3.739 3.960 0.001 0.000 0.231 124 G HA3 -0.222 3.739 3.960 0.001 0.000 0.231 124 G C -0.755 174.111 174.900 -0.056 0.000 1.058 124 G CA -0.155 44.901 45.100 -0.073 0.000 0.781 124 G HN 0.330 nan 8.290 nan 0.000 0.496 125 E N -0.837 119.231 120.200 -0.219 0.000 2.256 125 E HA 0.633 4.984 4.350 0.001 0.000 0.268 125 E C -1.158 175.269 176.600 -0.289 0.000 0.877 125 E CA -0.823 55.536 56.400 -0.067 0.000 0.757 125 E CB 1.621 31.322 29.700 0.001 0.000 1.183 125 E HN 0.270 nan 8.360 nan 0.000 0.418 126 Y N 0.111 120.412 120.300 0.001 0.000 2.425 126 Y HA 0.522 5.072 4.550 0.001 0.000 0.344 126 Y C 0.685 176.663 175.900 0.129 0.000 0.969 126 Y CA -0.911 57.209 58.100 0.034 0.000 1.052 126 Y CB 2.157 40.640 38.460 0.038 0.000 1.215 126 Y HN 0.608 nan 8.280 nan 0.000 0.451 127 G N 1.569 110.567 108.800 0.329 0.000 2.537 127 G HA2 0.434 4.394 3.960 0.001 0.000 0.273 127 G HA3 0.434 4.394 3.960 0.001 0.000 0.273 127 G C -1.430 173.592 174.900 0.203 0.000 1.189 127 G CA -0.593 44.678 45.100 0.284 0.000 0.881 127 G HN 0.556 nan 8.290 nan 0.000 0.535 128 L N 1.061 122.391 121.223 0.179 0.000 2.265 128 L HA 0.533 4.873 4.340 0.001 0.000 0.288 128 L C 0.783 177.766 176.870 0.188 0.000 1.058 128 L CA -0.101 54.833 54.840 0.157 0.000 0.809 128 L CB 1.198 43.380 42.059 0.205 0.000 1.179 128 L HN 0.502 nan 8.230 nan 0.000 0.429 129 S N 3.501 119.295 115.700 0.156 0.000 2.646 129 S HA 0.322 4.792 4.470 0.001 0.000 0.273 129 S C 0.324 175.169 174.600 0.409 0.000 1.168 129 S CA -0.660 57.708 58.200 0.281 0.000 1.013 129 S CB 0.486 63.826 63.200 0.232 0.000 1.098 129 S HN 0.829 nan 8.310 nan 0.000 0.544 130 N N 0.730 119.688 118.700 0.430 0.000 2.374 130 N HA 0.067 4.807 4.740 0.001 0.000 0.241 130 N C -0.698 174.889 175.510 0.128 0.000 1.262 130 N CA 0.481 53.665 53.050 0.223 0.000 0.880 130 N CB -0.103 38.497 38.487 0.189 0.000 1.105 130 N HN 0.481 nan 8.380 nan 0.000 0.438 131 I N 2.536 123.152 120.570 0.076 0.000 2.301 131 I HA 0.056 4.227 4.170 0.001 0.000 0.292 131 I C 0.326 176.548 176.117 0.176 0.000 1.046 131 I CA -0.940 60.396 61.300 0.060 0.000 1.282 131 I CB 0.843 38.825 38.000 -0.030 0.000 1.409 131 I HN 0.211 nan 8.210 nan 0.000 0.484 132 V N 5.617 125.600 119.914 0.116 0.000 2.521 132 V HA 0.320 4.441 4.120 0.001 0.000 0.286 132 V C 0.015 176.188 176.094 0.132 0.000 1.034 132 V CA 0.231 62.588 62.300 0.096 0.000 1.045 132 V CB -0.030 31.808 31.823 0.026 0.000 0.974 132 V HN 0.882 nan 8.190 nan 0.000 0.480 133 H N 2.386 121.431 119.070 -0.043 0.000 2.918 133 H HA 0.765 5.322 4.556 0.001 0.000 0.303 133 H C -0.324 174.976 175.328 -0.046 0.000 1.380 133 H CA -0.108 55.903 56.048 -0.062 0.000 1.134 133 H CB 1.375 31.081 29.762 -0.093 0.000 1.842 133 H HN 0.694 nan 8.280 nan 0.000 0.533 134 T N -2.165 112.383 114.554 -0.010 0.000 2.442 134 T HA 0.165 4.516 4.350 0.001 0.000 0.196 134 T C 0.770 175.467 174.700 -0.005 0.000 0.744 134 T CA -0.517 61.540 62.100 -0.071 0.000 1.320 134 T CB 0.635 69.488 68.868 -0.025 0.000 1.899 134 T HN 0.425 nan 8.240 nan 0.000 0.464 135 Q N 0.591 120.411 119.800 0.032 0.000 2.297 135 Q HA 0.277 4.617 4.340 0.001 0.000 0.203 135 Q C 1.657 177.704 176.000 0.078 0.000 0.931 135 Q CA 1.125 56.975 55.803 0.079 0.000 0.885 135 Q CB -0.669 28.157 28.738 0.147 0.000 0.991 135 Q HN 1.014 nan 8.270 nan 0.000 0.498 136 G N 1.126 109.941 108.800 0.025 0.000 2.614 136 G HA2 -0.300 3.661 3.960 0.001 0.000 0.303 136 G HA3 -0.300 3.661 3.960 0.001 0.000 0.303 136 G C 0.335 175.297 174.900 0.104 0.000 1.270 136 G CA 0.420 45.473 45.100 -0.078 0.000 0.988 136 G HN 0.407 nan 8.290 nan 0.000 0.551 137 W N 0.328 121.687 121.300 0.099 0.000 3.047 137 W HA 0.347 5.007 4.660 0.001 0.000 0.250 137 W C 2.532 179.108 176.519 0.095 0.000 1.314 137 W CA 0.208 57.608 57.345 0.090 0.000 1.540 137 W CB -1.017 28.501 29.460 0.096 0.000 1.127 137 W HN 0.375 nan 8.180 nan 0.000 0.679 138 I N -0.499 120.236 120.570 0.274 0.000 2.394 138 I HA -0.265 3.905 4.170 0.001 0.000 0.251 138 I C 1.810 178.095 176.117 0.280 0.000 1.136 138 I CA 1.759 63.202 61.300 0.238 0.000 1.425 138 I CB -0.210 37.898 38.000 0.182 0.000 1.079 138 I HN -0.010 nan 8.210 nan 0.000 0.425 139 H N -2.346 116.809 119.070 0.141 0.000 3.881 139 H HA 0.263 4.819 4.556 0.001 0.000 0.266 139 H C -0.234 175.188 175.328 0.156 0.000 1.153 139 H CA -0.595 55.527 56.048 0.123 0.000 1.181 139 H CB 0.549 30.363 29.762 0.086 0.000 1.555 139 H HN 0.192 nan 8.280 nan 0.000 0.800 140 C N 1.956 121.373 119.300 0.194 0.000 2.366 140 C HA 0.266 4.726 4.460 0.001 0.000 0.345 140 C C 1.719 176.873 174.990 0.272 0.000 1.209 140 C CA -0.254 58.906 59.018 0.237 0.000 2.050 140 C CB 0.479 28.349 27.740 0.217 0.000 2.359 140 C HN 0.751 nan 8.230 nan 0.000 0.527 141 H N 1.782 120.933 119.070 0.134 0.000 2.563 141 H HA 0.062 4.618 4.556 0.001 0.000 0.264 141 H C 1.239 176.799 175.328 0.385 0.000 0.957 141 H CA 1.260 57.416 56.048 0.181 0.000 1.173 141 H CB -0.749 29.102 29.762 0.149 0.000 1.420 141 H HN 0.684 nan 8.280 nan 0.000 0.551 142 T N -1.302 113.260 114.554 0.013 0.000 3.134 142 T HA 0.253 4.603 4.350 0.001 0.000 0.260 142 T C -2.186 172.789 174.700 0.459 0.000 1.027 142 T CA -1.188 61.093 62.100 0.302 0.000 0.913 142 T CB -0.148 68.752 68.868 0.054 0.000 1.046 142 T HN 0.209 nan 8.240 nan 0.000 0.553 143 P HA 0.393 nan 4.420 nan 0.000 0.271 143 P C 0.617 178.217 177.300 0.501 0.000 1.218 143 P CA -0.104 63.201 63.100 0.343 0.000 0.780 143 P CB 1.340 33.195 31.700 0.258 0.000 0.901 144 A N 3.882 126.843 122.820 0.234 0.000 2.044 144 A HA 0.223 4.543 4.320 0.001 0.000 0.213 144 A C 1.265 178.993 177.584 0.239 0.000 1.169 144 A CA 0.605 52.715 52.037 0.123 0.000 0.724 144 A CB -0.501 18.322 19.000 -0.295 0.000 0.840 144 A HN 0.696 nan 8.150 nan 0.000 0.463 145 I N -4.132 116.472 120.570 0.057 0.000 3.074 145 I HA 0.608 4.779 4.170 0.001 0.000 0.310 145 I C -1.258 174.408 176.117 -0.753 0.000 1.153 145 I CA -1.061 60.130 61.300 -0.181 0.000 0.993 145 I CB 1.570 39.450 38.000 -0.200 0.000 1.237 145 I HN -0.094 nan 8.210 nan 0.000 0.443 146 D N 1.397 121.030 120.400 -1.278 0.000 2.358 146 D HA 0.601 5.241 4.640 0.001 0.000 0.244 146 D C 0.519 176.397 176.300 -0.705 0.000 1.163 146 D CA 0.408 53.679 54.000 -1.214 0.000 0.945 146 D CB 2.005 42.158 40.800 -1.078 0.000 1.152 146 D HN 0.714 nan 8.370 nan 0.000 0.451 147 A N 0.781 123.338 122.820 -0.437 0.000 1.938 147 A HA 0.053 4.374 4.320 0.001 0.000 0.207 147 A C 2.064 179.450 177.584 -0.330 0.000 1.292 147 A CA 0.446 52.311 52.037 -0.287 0.000 0.700 147 A CB -0.415 18.567 19.000 -0.030 0.000 0.947 147 A HN 0.480 nan 8.150 nan 0.000 0.476 148 S N 0.168 115.752 115.700 -0.193 0.000 2.383 148 S HA -0.030 4.440 4.470 0.001 0.000 0.227 148 S C 1.993 176.443 174.600 -0.250 0.000 1.026 148 S CA 1.172 59.258 58.200 -0.191 0.000 0.981 148 S CB -0.451 62.744 63.200 -0.007 0.000 0.818 148 S HN 0.719 nan 8.310 nan 0.000 0.472 149 G N 1.388 110.030 108.800 -0.263 0.000 2.402 149 G HA2 -0.100 3.860 3.960 0.001 0.000 0.216 149 G HA3 -0.100 3.860 3.960 0.001 0.000 0.216 149 G C 1.332 175.982 174.900 -0.417 0.000 1.162 149 G CA 0.481 45.476 45.100 -0.175 0.000 0.777 149 G HN 0.474 nan 8.290 nan 0.000 0.539 150 I N 0.312 120.379 120.570 -0.837 0.000 2.286 150 I HA -0.119 4.052 4.170 0.001 0.000 0.245 150 I C 2.758 178.631 176.117 -0.408 0.000 1.104 150 I CA 0.319 61.150 61.300 -0.782 0.000 1.397 150 I CB -0.142 37.269 38.000 -0.982 0.000 1.072 150 I HN 0.013 nan 8.210 nan 0.000 0.417 151 V N 1.154 120.815 119.914 -0.423 0.000 2.287 151 V HA -0.320 3.800 4.120 0.001 0.000 0.248 151 V C 2.547 178.503 176.094 -0.229 0.000 1.053 151 V CA 2.078 64.161 62.300 -0.363 0.000 1.027 151 V CB -0.713 30.738 31.823 -0.619 0.000 0.646 151 V HN 0.369 nan 8.190 nan 0.000 0.447 152 K N 1.324 121.605 120.400 -0.197 0.000 2.032 152 K HA -0.137 4.183 4.320 0.001 0.000 0.209 152 K C 2.044 178.621 176.600 -0.039 0.000 1.048 152 K CA 2.056 58.288 56.287 -0.093 0.000 0.927 152 K CB -0.919 31.550 32.500 -0.052 0.000 0.712 152 K HN 0.380 nan 8.250 nan 0.000 0.441 153 A N -0.007 122.797 122.820 -0.026 0.000 1.933 153 A HA -0.082 4.239 4.320 0.001 0.000 0.218 153 A C 2.381 179.975 177.584 0.017 0.000 1.175 153 A CA 1.811 53.870 52.037 0.036 0.000 0.628 153 A CB -0.669 18.402 19.000 0.118 0.000 0.814 153 A HN 0.143 nan 8.150 nan 0.000 0.444 154 V N -0.351 119.544 119.914 -0.031 0.000 2.379 154 V HA -0.208 3.913 4.120 0.001 0.000 0.245 154 V C 2.595 178.708 176.094 0.032 0.000 1.044 154 V CA 1.817 64.112 62.300 -0.008 0.000 1.036 154 V CB -0.524 31.267 31.823 -0.054 0.000 0.664 154 V HN 0.478 nan 8.190 nan 0.000 0.453 155 M N -0.637 118.970 119.600 0.012 0.000 2.254 155 M HA -0.085 4.396 4.480 0.001 0.000 0.265 155 M C 1.872 178.249 176.300 0.130 0.000 1.066 155 M CA 1.250 56.586 55.300 0.060 0.000 1.123 155 M CB -1.326 31.269 32.600 -0.008 0.000 1.388 155 M HN 0.304 nan 8.290 nan 0.000 0.425 156 D N 0.459 120.905 120.400 0.076 0.000 2.123 156 D HA -0.151 4.489 4.640 0.001 0.000 0.196 156 D C 1.999 178.354 176.300 0.091 0.000 0.992 156 D CA 1.057 55.092 54.000 0.059 0.000 0.833 156 D CB 0.033 40.842 40.800 0.016 0.000 0.954 156 D HN 0.303 nan 8.370 nan 0.000 0.455 157 E N -0.228 120.030 120.200 0.096 0.000 2.158 157 E HA 0.018 4.368 4.350 0.001 0.000 0.191 157 E C 1.726 178.430 176.600 0.173 0.000 0.982 157 E CA 0.325 56.791 56.400 0.109 0.000 0.823 157 E CB 0.233 29.987 29.700 0.091 0.000 0.766 157 E HN 0.357 nan 8.360 nan 0.000 0.468 158 L N -0.050 121.306 121.223 0.223 0.000 2.769 158 L HA 0.147 4.488 4.340 0.001 0.000 0.240 158 L C 1.685 178.765 176.870 0.350 0.000 1.163 158 L CA -0.282 54.774 54.840 0.360 0.000 0.962 158 L CB -0.151 42.105 42.059 0.328 0.000 1.258 158 L HN 0.008 nan 8.230 nan 0.000 0.513 159 Y N 2.498 122.874 120.300 0.127 0.000 2.139 159 Y HA -0.389 4.162 4.550 0.001 0.000 0.282 159 Y C 2.533 178.500 175.900 0.112 0.000 1.179 159 Y CA 2.495 60.659 58.100 0.108 0.000 1.161 159 Y CB 0.068 38.556 38.460 0.046 0.000 0.970 159 Y HN 0.480 nan 8.280 nan 0.000 0.511 160 E N -1.510 118.757 120.200 0.112 0.000 2.209 160 E HA -0.289 4.061 4.350 0.001 0.000 0.196 160 E C 1.606 178.105 176.600 -0.168 0.000 0.993 160 E CA 1.759 58.107 56.400 -0.087 0.000 0.819 160 E CB -0.998 28.570 29.700 -0.220 0.000 0.745 160 E HN 0.709 nan 8.360 nan 0.000 0.477 161 Y N -0.816 119.528 120.300 0.073 0.000 2.516 161 Y HA 0.003 4.554 4.550 0.001 0.000 0.291 161 Y C 1.846 177.794 175.900 0.080 0.000 1.131 161 Y CA 0.634 58.781 58.100 0.078 0.000 1.281 161 Y CB -0.056 38.465 38.460 0.102 0.000 1.013 161 Y HN 0.105 nan 8.280 nan 0.000 0.554 162 F N 0.767 120.731 119.950 0.023 0.000 2.219 162 F HA -0.132 4.396 4.527 0.001 0.000 0.294 162 F C 2.490 178.225 175.800 -0.109 0.000 1.086 162 F CA 1.633 59.605 58.000 -0.046 0.000 1.330 162 F CB -0.396 38.509 39.000 -0.157 0.000 1.047 162 F HN -0.015 nan 8.300 nan 0.000 0.495 163 T N -2.513 111.998 114.554 -0.072 0.000 3.113 163 T HA 0.063 4.413 4.350 0.001 0.000 0.256 163 T C 0.260 174.861 174.700 -0.164 0.000 1.131 163 T CA 0.270 62.286 62.100 -0.139 0.000 1.074 163 T CB -0.173 68.606 68.868 -0.149 0.000 0.944 163 T HN 0.143 nan 8.240 nan 0.000 0.516 164 D N -0.128 120.199 120.400 -0.122 0.000 2.559 164 D HA 0.291 4.932 4.640 0.001 0.000 0.250 164 D C -1.321 174.982 176.300 0.005 0.000 1.135 164 D CA -0.886 53.037 54.000 -0.130 0.000 0.955 164 D CB 1.529 42.279 40.800 -0.084 0.000 1.442 164 D HN 0.326 nan 8.370 nan 0.000 0.471 165 H N 1.129 120.195 119.070 -0.006 0.000 2.565 165 H HA 0.288 4.844 4.556 0.001 0.000 0.231 165 H C 0.297 175.665 175.328 0.066 0.000 1.692 165 H CA -0.148 55.922 56.048 0.038 0.000 1.269 165 H CB 0.749 30.510 29.762 -0.002 0.000 1.615 165 H HN 0.003 nan 8.280 nan 0.000 0.554 166 K N 1.221 121.759 120.400 0.229 0.000 2.367 166 K HA 0.180 4.500 4.320 0.001 0.000 0.194 166 K C -0.005 176.686 176.600 0.152 0.000 1.027 166 K CA 0.170 56.563 56.287 0.177 0.000 1.075 166 K CB 0.959 33.571 32.500 0.186 0.000 0.845 166 K HN 0.356 nan 8.250 nan 0.000 0.529 167 L N 1.970 123.294 121.223 0.168 0.000 2.334 167 L HA 0.249 4.590 4.340 0.001 0.000 0.275 167 L C -1.633 175.258 176.870 0.035 0.000 1.036 167 L CA -2.081 52.773 54.840 0.023 0.000 0.807 167 L CB 1.417 43.538 42.059 0.104 0.000 1.231 167 L HN -0.167 nan 8.230 nan 0.000 0.438 168 P HA 0.061 nan 4.420 nan 0.000 0.236 168 P C -0.166 177.064 177.300 -0.116 0.000 1.177 168 P CA 0.545 63.567 63.100 -0.131 0.000 0.773 168 P CB 0.708 32.218 31.700 -0.316 0.000 0.878 169 A N -0.876 121.778 122.820 -0.277 0.000 2.581 169 A HA 0.605 4.925 4.320 0.001 0.000 0.290 169 A C -0.831 176.220 177.584 -0.889 0.000 1.119 169 A CA -0.862 50.702 52.037 -0.788 0.000 0.670 169 A CB 0.503 19.426 19.000 -0.127 0.000 1.280 169 A HN 0.017 nan 8.150 nan 0.000 0.425 170 M N 0.671 119.646 119.600 -1.043 0.000 2.238 170 M HA 0.430 4.910 4.480 0.001 0.000 0.350 170 M C -0.787 175.254 176.300 -0.431 0.000 1.321 170 M CA 0.280 55.203 55.300 -0.628 0.000 1.097 170 M CB 0.136 32.406 32.600 -0.551 0.000 1.713 170 M HN 0.810 nan 8.290 nan 0.000 0.455 171 C N 6.958 126.042 119.300 -0.359 0.000 2.442 171 C HA 0.605 5.066 4.460 0.001 0.000 0.335 171 C C -0.732 174.081 174.990 -0.296 0.000 1.134 171 C CA -0.829 57.929 59.018 -0.433 0.000 1.344 171 C CB 0.600 28.081 27.740 -0.430 0.000 1.956 171 C HN 0.910 nan 8.230 nan 0.000 0.438 172 R N 5.009 125.339 120.500 -0.284 0.000 2.349 172 R HA 0.635 4.975 4.340 0.001 0.000 0.299 172 R C -0.574 175.634 176.300 -0.154 0.000 1.027 172 R CA -0.424 55.561 56.100 -0.191 0.000 0.958 172 R CB 0.902 31.094 30.300 -0.181 0.000 1.047 172 R HN 0.740 nan 8.270 nan 0.000 0.468 173 I N 0.971 121.483 120.570 -0.097 0.000 2.441 173 I HA 0.344 4.515 4.170 0.001 0.000 0.295 173 I C -0.038 176.046 176.117 -0.055 0.000 0.994 173 I CA -0.403 60.849 61.300 -0.079 0.000 1.144 173 I CB 2.010 39.975 38.000 -0.057 0.000 1.314 173 I HN 0.376 nan 8.210 nan 0.000 0.445 174 S N 6.026 121.692 115.700 -0.058 0.000 2.546 174 S HA 0.689 5.160 4.470 0.001 0.000 0.274 174 S C -1.036 173.538 174.600 -0.045 0.000 1.121 174 S CA -0.616 57.561 58.200 -0.038 0.000 0.887 174 S CB 2.525 65.697 63.200 -0.046 0.000 1.094 174 S HN 0.495 nan 8.310 nan 0.000 0.474 175 L N 2.086 123.292 121.223 -0.028 0.000 2.410 175 L HA 0.876 5.216 4.340 0.001 0.000 0.270 175 L C -1.111 175.744 176.870 -0.025 0.000 0.983 175 L CA -0.452 54.356 54.840 -0.053 0.000 0.822 175 L CB 1.440 43.440 42.059 -0.097 0.000 1.285 175 L HN 0.815 nan 8.230 nan 0.000 0.409 176 A N 3.226 126.022 122.820 -0.041 0.000 2.311 176 A HA 0.436 4.756 4.320 0.001 0.000 0.306 176 A C 0.606 178.160 177.584 -0.049 0.000 1.189 176 A CA -0.612 51.412 52.037 -0.022 0.000 0.791 176 A CB 0.698 19.695 19.000 -0.006 0.000 1.172 176 A HN 1.006 nan 8.150 nan 0.000 0.481 177 C N 0.745 120.017 119.300 -0.046 0.000 2.472 177 C HA 0.321 4.782 4.460 0.001 0.000 0.278 177 C C 1.206 176.186 174.990 -0.017 0.000 1.447 177 C CA -0.158 58.819 59.018 -0.068 0.000 1.773 177 C CB -2.655 25.035 27.740 -0.083 0.000 1.793 177 C HN 1.063 nan 8.230 nan 0.000 0.544 178 C N -1.883 117.421 119.300 0.008 0.000 3.314 178 C HA 0.847 5.307 4.460 0.001 0.000 0.344 178 C C 1.442 176.441 174.990 0.015 0.000 1.461 178 C CA -0.104 58.928 59.018 0.024 0.000 1.249 178 C CB 0.953 28.750 27.740 0.094 0.000 1.632 178 C HN 0.368 nan 8.230 nan 0.000 0.452 179 A N 0.723 123.555 122.820 0.021 0.000 2.248 179 A HA 0.030 4.350 4.320 0.001 0.000 0.210 179 A C 1.574 179.147 177.584 -0.019 0.000 1.174 179 A CA 1.379 53.412 52.037 -0.007 0.000 0.750 179 A CB -0.847 18.147 19.000 -0.010 0.000 0.780 179 A HN 0.844 nan 8.150 nan 0.000 0.478 180 N N -0.483 118.221 118.700 0.005 0.000 2.223 180 N HA -0.158 4.582 4.740 0.001 0.000 0.185 180 N C 1.055 176.560 175.510 -0.008 0.000 1.016 180 N CA 1.497 54.546 53.050 -0.001 0.000 0.863 180 N CB -0.242 38.260 38.487 0.024 0.000 0.983 180 N HN 0.429 nan 8.380 nan 0.000 0.429 181 M N -2.168 117.437 119.600 0.009 0.000 2.890 181 M HA -0.264 4.216 4.480 0.001 0.000 0.176 181 M C 0.612 176.939 176.300 0.046 0.000 0.653 181 M CA 0.683 56.006 55.300 0.038 0.000 0.673 181 M CB -2.428 30.222 32.600 0.085 0.000 2.432 181 M HN 0.243 nan 8.290 nan 0.000 0.273 182 C N 1.565 120.889 119.300 0.040 0.000 3.860 182 C HA 0.160 4.621 4.460 0.001 0.000 0.292 182 C C 1.313 176.323 174.990 0.033 0.000 1.445 182 C CA 1.261 60.301 59.018 0.036 0.000 2.040 182 C CB -2.841 24.916 27.740 0.027 0.000 1.314 182 C HN 1.172 nan 8.230 nan 0.000 0.678 183 G N -2.420 106.416 108.800 0.060 0.000 2.320 183 G HA2 0.657 4.617 3.960 0.001 0.000 0.296 183 G HA3 0.657 4.617 3.960 0.001 0.000 0.296 183 G C -0.231 174.692 174.900 0.039 0.000 1.306 183 G CA -0.183 44.937 45.100 0.033 0.000 0.836 183 G HN 1.131 nan 8.290 nan 0.000 0.517 184 A N -0.073 122.718 122.820 -0.047 0.000 2.359 184 A HA 0.489 4.810 4.320 0.001 0.000 0.240 184 A C 2.017 179.471 177.584 -0.217 0.000 1.306 184 A CA 0.970 52.885 52.037 -0.204 0.000 0.898 184 A CB -0.552 18.348 19.000 -0.167 0.000 0.956 184 A HN 1.234 nan 8.150 nan 0.000 0.497 185 V N 0.994 120.873 119.914 -0.059 0.000 2.317 185 V HA -0.339 3.782 4.120 0.001 0.000 0.251 185 V C 2.476 178.558 176.094 -0.020 0.000 1.065 185 V CA 2.237 64.523 62.300 -0.023 0.000 1.049 185 V CB -1.340 30.498 31.823 0.025 0.000 0.651 185 V HN 0.947 nan 8.190 nan 0.000 0.450 186 H N 0.732 119.779 119.070 -0.038 0.000 2.568 186 H HA 0.251 4.807 4.556 0.001 0.000 0.281 186 H C 0.955 176.263 175.328 -0.033 0.000 1.028 186 H CA 1.039 57.063 56.048 -0.039 0.000 1.199 186 H CB -0.226 29.513 29.762 -0.040 0.000 1.352 186 H HN 0.504 nan 8.280 nan 0.000 0.605 187 A N 0.592 123.252 122.820 -0.266 0.000 3.355 187 A HA 0.462 4.782 4.320 0.001 0.000 0.290 187 A C -0.430 177.060 177.584 -0.157 0.000 0.973 187 A CA -0.450 51.475 52.037 -0.187 0.000 0.933 187 A CB 0.439 19.311 19.000 -0.214 0.000 1.138 187 A HN 0.204 nan 8.150 nan 0.000 0.490 188 S N -0.665 114.958 115.700 -0.129 0.000 2.600 188 S HA 0.380 4.851 4.470 0.001 0.000 0.300 188 S C 0.336 174.850 174.600 -0.145 0.000 1.087 188 S CA -0.431 57.688 58.200 -0.135 0.000 0.965 188 S CB 1.520 64.653 63.200 -0.113 0.000 1.089 188 S HN 0.526 nan 8.310 nan 0.000 0.496 189 D N 0.949 121.231 120.400 -0.196 0.000 2.144 189 D HA 0.109 4.750 4.640 0.001 0.000 0.200 189 D C -0.041 176.141 176.300 -0.196 0.000 0.978 189 D CA 1.207 55.055 54.000 -0.254 0.000 0.833 189 D CB 0.122 40.673 40.800 -0.415 0.000 0.961 189 D HN 0.358 nan 8.370 nan 0.000 0.470 190 I N 0.063 120.537 120.570 -0.159 0.000 2.534 190 I HA 0.529 4.700 4.170 0.001 0.000 0.288 190 I C -1.205 174.865 176.117 -0.078 0.000 1.077 190 I CA -1.025 60.217 61.300 -0.096 0.000 1.051 190 I CB 2.294 40.242 38.000 -0.086 0.000 1.234 190 I HN -0.175 nan 8.210 nan 0.000 0.425 191 A N 7.318 130.105 122.820 -0.055 0.000 2.371 191 A HA 0.882 5.203 4.320 0.001 0.000 0.311 191 A C -0.926 176.629 177.584 -0.049 0.000 1.068 191 A CA -0.447 51.559 52.037 -0.051 0.000 0.744 191 A CB 1.142 20.118 19.000 -0.039 0.000 1.239 191 A HN 0.666 nan 8.150 nan 0.000 0.435 192 I N 2.288 122.820 120.570 -0.063 0.000 2.378 192 I HA 0.457 4.628 4.170 0.001 0.000 0.291 192 I C -0.858 175.213 176.117 -0.077 0.000 0.992 192 I CA -0.742 60.511 61.300 -0.078 0.000 1.154 192 I CB 1.979 39.909 38.000 -0.116 0.000 1.315 192 I HN 0.293 nan 8.210 nan 0.000 0.448 193 V N 5.335 125.210 119.914 -0.066 0.000 2.443 193 V HA 0.434 4.555 4.120 0.001 0.000 0.293 193 V C 0.628 176.690 176.094 -0.054 0.000 1.021 193 V CA -0.767 61.502 62.300 -0.051 0.000 0.848 193 V CB 1.574 33.378 31.823 -0.032 0.000 0.998 193 V HN 0.893 nan 8.190 nan 0.000 0.424 194 G N 5.632 114.393 108.800 -0.066 0.000 2.305 194 G HA2 0.460 4.420 3.960 0.001 0.000 0.243 194 G HA3 0.460 4.420 3.960 0.001 0.000 0.243 194 G C -0.358 174.503 174.900 -0.065 0.000 1.288 194 G CA 0.164 45.224 45.100 -0.066 0.000 0.901 194 G HN 0.955 nan 8.290 nan 0.000 0.516 195 I N -0.742 119.792 120.570 -0.060 0.000 2.994 195 I HA 0.555 4.726 4.170 0.001 0.000 0.306 195 I C -0.827 175.225 176.117 -0.108 0.000 1.195 195 I CA -1.319 59.957 61.300 -0.040 0.000 1.001 195 I CB 2.414 40.471 38.000 0.095 0.000 1.244 195 I HN 0.389 nan 8.210 nan 0.000 0.437 196 H N 2.976 122.126 119.070 0.133 0.000 2.525 196 H HA 0.557 5.113 4.556 0.001 0.000 0.340 196 H C -0.454 174.879 175.328 0.008 0.000 1.168 196 H CA -0.737 55.355 56.048 0.073 0.000 1.247 196 H CB 2.293 32.060 29.762 0.009 0.000 1.568 196 H HN 0.575 nan 8.280 nan 0.000 0.536 197 R N 0.104 120.532 120.500 -0.120 0.000 2.566 197 R HA 0.127 4.467 4.340 0.001 0.000 0.388 197 R C -0.289 175.358 176.300 -1.088 0.000 0.989 197 R CA -0.039 55.655 56.100 -0.677 0.000 1.164 197 R CB 0.778 30.752 30.300 -0.544 0.000 1.459 197 R HN 0.578 nan 8.270 nan 0.000 0.553 198 T N -0.571 113.653 114.554 -0.549 0.000 2.887 198 T HA 0.511 4.861 4.350 0.001 0.000 0.288 198 T C -2.798 171.885 174.700 -0.028 0.000 1.021 198 T CA -2.381 59.526 62.100 -0.321 0.000 1.000 198 T CB 2.765 71.538 68.868 -0.157 0.000 1.034 198 T HN -0.211 nan 8.240 nan 0.000 0.467 199 P HA 0.365 nan 4.420 nan 0.000 0.276 199 P C -2.591 174.712 177.300 0.004 0.000 1.244 199 P CA -1.758 61.420 63.100 0.130 0.000 0.801 199 P CB -0.231 31.546 31.700 0.128 0.000 1.006 200 P HA 0.239 nan 4.420 nan 0.000 0.272 200 P C -0.401 176.888 177.300 -0.018 0.000 1.223 200 P CA 0.196 63.266 63.100 -0.051 0.000 0.784 200 P CB 0.641 32.318 31.700 -0.038 0.000 0.923 201 I N 3.008 123.568 120.570 -0.016 0.000 2.359 201 I HA 0.237 4.407 4.170 0.001 0.000 0.284 201 I C -2.181 173.943 176.117 0.013 0.000 1.018 201 I CA -2.646 58.654 61.300 -0.001 0.000 1.173 201 I CB 1.399 39.398 38.000 -0.002 0.000 1.326 201 I HN 0.066 nan 8.210 nan 0.000 0.462 202 P HA -0.065 nan 4.420 nan 0.000 0.260 202 P C -0.527 176.791 177.300 0.029 0.000 1.185 202 P CA 0.139 63.255 63.100 0.026 0.000 0.763 202 P CB 0.250 31.961 31.700 0.018 0.000 0.776 203 N N 3.624 122.349 118.700 0.041 0.000 2.469 203 N HA 0.021 4.761 4.740 0.001 0.000 0.239 203 N C 0.338 175.868 175.510 0.034 0.000 1.053 203 N CA 0.061 53.134 53.050 0.039 0.000 0.937 203 N CB 0.150 38.669 38.487 0.053 0.000 1.163 203 N HN 0.163 nan 8.380 nan 0.000 0.509 204 D N 2.248 122.662 120.400 0.024 0.000 2.117 204 D HA -0.186 4.454 4.640 0.001 0.000 0.197 204 D C 1.254 177.565 176.300 0.019 0.000 0.987 204 D CA 1.036 55.048 54.000 0.020 0.000 0.829 204 D CB 0.225 41.033 40.800 0.014 0.000 0.961 204 D HN 0.752 nan 8.370 nan 0.000 0.460 205 E N 0.540 120.752 120.200 0.020 0.000 2.085 205 E HA -0.181 4.170 4.350 0.001 0.000 0.194 205 E C 1.910 178.523 176.600 0.022 0.000 0.994 205 E CA 1.180 57.591 56.400 0.019 0.000 0.801 205 E CB 0.036 29.747 29.700 0.018 0.000 0.743 205 E HN 0.172 nan 8.360 nan 0.000 0.453 206 A N 0.705 123.543 122.820 0.030 0.000 1.968 206 A HA -0.059 4.262 4.320 0.001 0.000 0.217 206 A C 2.118 179.721 177.584 0.030 0.000 1.169 206 A CA 0.723 52.781 52.037 0.034 0.000 0.638 206 A CB -0.406 18.626 19.000 0.052 0.000 0.812 206 A HN 0.301 nan 8.150 nan 0.000 0.446 207 I N -0.781 119.807 120.570 0.031 0.000 2.226 207 I HA -0.274 3.896 4.170 0.001 0.000 0.245 207 I C 2.808 178.935 176.117 0.016 0.000 1.100 207 I CA 1.321 62.636 61.300 0.025 0.000 1.374 207 I CB -0.264 37.750 38.000 0.025 0.000 1.057 207 I HN 0.292 nan 8.210 nan 0.000 0.413 208 R N 0.771 121.280 120.500 0.015 0.000 2.066 208 R HA -0.140 4.200 4.340 0.001 0.000 0.232 208 R C 2.308 178.614 176.300 0.009 0.000 1.131 208 R CA 1.331 57.437 56.100 0.011 0.000 0.955 208 R CB -0.208 30.098 30.300 0.010 0.000 0.851 208 R HN 0.334 nan 8.270 nan 0.000 0.432 209 K N -0.498 119.909 120.400 0.011 0.000 2.097 209 K HA -0.080 4.240 4.320 0.001 0.000 0.205 209 K C 1.795 178.399 176.600 0.007 0.000 1.050 209 K CA 1.799 58.091 56.287 0.009 0.000 0.938 209 K CB 0.089 32.595 32.500 0.010 0.000 0.718 209 K HN 0.337 nan 8.250 nan 0.000 0.442 210 T N -3.557 111.002 114.554 0.008 0.000 2.986 210 T HA 0.185 4.535 4.350 0.001 0.000 0.264 210 T C 0.465 175.165 174.700 -0.000 0.000 0.964 210 T CA -0.552 61.550 62.100 0.003 0.000 0.895 210 T CB -0.093 68.776 68.868 0.002 0.000 1.163 210 T HN -0.012 nan 8.240 nan 0.000 0.517 211 c N 3.125 121.728 118.600 0.004 0.000 2.329 211 c HA 0.638 5.208 4.570 0.001 0.000 0.329 211 c C 0.314 174.405 174.090 0.002 0.000 1.275 211 c CA -1.095 55.236 56.329 0.002 0.000 1.726 211 c CB 0.768 43.282 42.510 0.008 0.000 2.291 211 c HN 0.430 nan 8.230 nan 0.000 0.514 212 E N 2.613 122.813 120.200 -0.000 0.000 2.129 212 E HA 0.187 4.537 4.350 0.001 0.000 0.283 212 E C 0.567 177.168 176.600 0.001 0.000 1.080 212 E CA 0.094 56.494 56.400 0.000 0.000 0.867 212 E CB 0.515 30.214 29.700 -0.001 0.000 1.056 212 E HN 0.648 nan 8.360 nan 0.000 0.404 213 I N 6.393 126.964 120.570 0.002 0.000 2.163 213 I HA -0.163 4.007 4.170 0.001 0.000 0.240 213 I C -0.819 175.298 176.117 -0.000 0.000 1.081 213 I CA 0.578 61.879 61.300 0.002 0.000 1.353 213 I CB -1.082 36.919 38.000 0.002 0.000 1.054 213 I HN 0.413 nan 8.210 nan 0.000 0.407 214 P HA -0.159 nan 4.420 nan 0.000 0.218 214 P C 1.732 179.030 177.300 -0.003 0.000 1.148 214 P CA 1.800 64.898 63.100 -0.003 0.000 0.822 214 P CB -0.123 31.575 31.700 -0.002 0.000 0.784 215 S N -2.497 113.202 115.700 -0.002 0.000 2.436 215 S HA -0.059 4.411 4.470 0.001 0.000 0.228 215 S C 1.833 176.432 174.600 -0.001 0.000 1.014 215 S CA 1.357 59.556 58.200 -0.001 0.000 0.950 215 S CB -1.698 61.501 63.200 -0.000 0.000 0.784 215 S HN 0.069 nan 8.310 nan 0.000 0.504 216 T N 2.485 117.039 114.554 -0.000 0.000 2.737 216 T HA 0.019 4.369 4.350 0.001 0.000 0.265 216 T C 1.902 176.601 174.700 -0.001 0.000 1.038 216 T CA 1.337 63.438 62.100 0.002 0.000 1.144 216 T CB -0.570 68.301 68.868 0.005 0.000 0.866 216 T HN 0.270 nan 8.240 nan 0.000 0.434 217 V N 1.896 121.808 119.914 -0.003 0.000 2.287 217 V HA -0.201 3.920 4.120 0.001 0.000 0.248 217 V C 2.854 178.941 176.094 -0.012 0.000 1.053 217 V CA 1.842 64.138 62.300 -0.008 0.000 1.027 217 V CB -1.116 30.702 31.823 -0.008 0.000 0.646 217 V HN 0.544 nan 8.190 nan 0.000 0.447 218 A N -0.408 122.405 122.820 -0.010 0.000 2.119 218 A HA 0.106 4.426 4.320 0.001 0.000 0.217 218 A C 2.295 179.872 177.584 -0.013 0.000 1.153 218 A CA 1.405 53.434 52.037 -0.013 0.000 0.692 218 A CB -0.504 18.491 19.000 -0.009 0.000 0.799 218 A HN 0.567 nan 8.150 nan 0.000 0.458 219 A N -1.300 121.516 122.820 -0.007 0.000 2.121 219 A HA -0.008 4.313 4.320 0.001 0.000 0.218 219 A C 1.345 178.926 177.584 -0.006 0.000 1.154 219 A CA 0.892 52.928 52.037 -0.003 0.000 0.679 219 A CB -1.033 17.969 19.000 0.004 0.000 0.795 219 A HN 0.659 nan 8.150 nan 0.000 0.458 220 C N 1.267 120.558 119.300 -0.015 0.000 2.464 220 C HA 0.479 4.940 4.460 0.001 0.000 0.370 220 C C -0.885 174.078 174.990 -0.045 0.000 1.267 220 C CA -1.637 57.366 59.018 -0.024 0.000 1.781 220 C CB 0.082 27.804 27.740 -0.030 0.000 2.431 220 C HN 0.411 nan 8.230 nan 0.000 0.556 221 P HA -0.052 nan 4.420 nan 0.000 0.225 221 P C 1.212 178.404 177.300 -0.180 0.000 1.148 221 P CA 1.639 64.674 63.100 -0.109 0.000 0.779 221 P CB 0.036 31.706 31.700 -0.050 0.000 0.780 222 T N -6.659 107.815 114.554 -0.132 0.000 3.044 222 T HA 0.407 4.757 4.350 0.001 0.000 0.260 222 T C 1.361 176.000 174.700 -0.102 0.000 1.019 222 T CA 0.296 62.312 62.100 -0.141 0.000 0.921 222 T CB -0.417 68.376 68.868 -0.125 0.000 1.053 222 T HN 0.168 nan 8.240 nan 0.000 0.533 223 G N 1.234 109.985 108.800 -0.082 0.000 2.198 223 G HA2 -0.135 3.826 3.960 0.001 0.000 0.257 223 G HA3 -0.135 3.826 3.960 0.001 0.000 0.257 223 G C 0.889 175.757 174.900 -0.052 0.000 1.042 223 G CA -0.005 45.058 45.100 -0.061 0.000 0.791 223 G HN 1.075 nan 8.290 nan 0.000 0.502 224 A N -0.988 121.800 122.820 -0.054 0.000 2.167 224 A HA 0.581 4.901 4.320 0.001 0.000 0.214 224 A C 1.235 178.799 177.584 -0.032 0.000 1.151 224 A CA 0.729 52.738 52.037 -0.046 0.000 0.735 224 A CB 0.122 19.088 19.000 -0.056 0.000 0.802 224 A HN 0.691 nan 8.150 nan 0.000 0.467 225 L N 0.183 121.389 121.223 -0.028 0.000 2.309 225 L HA 0.448 4.789 4.340 0.001 0.000 0.282 225 L C -0.282 176.578 176.870 -0.017 0.000 1.036 225 L CA -0.413 54.416 54.840 -0.018 0.000 0.806 225 L CB 1.637 43.688 42.059 -0.014 0.000 1.220 225 L HN 0.105 nan 8.230 nan 0.000 0.429 226 K N 3.428 123.820 120.400 -0.012 0.000 2.375 226 K HA 0.505 4.825 4.320 0.001 0.000 0.249 226 K C -2.591 174.005 176.600 -0.007 0.000 0.942 226 K CA -1.735 54.545 56.287 -0.011 0.000 0.806 226 K CB 2.546 35.039 32.500 -0.012 0.000 1.227 226 K HN 0.277 nan 8.250 nan 0.000 0.430 227 P HA 0.006 nan 4.420 nan 0.000 0.275 227 P C -1.072 176.226 177.300 -0.003 0.000 1.227 227 P CA -0.008 63.090 63.100 -0.003 0.000 0.781 227 P CB 0.649 32.347 31.700 -0.003 0.000 0.906 228 D N 3.342 123.742 120.400 -0.001 0.000 2.473 228 D HA 0.172 4.813 4.640 0.001 0.000 0.226 228 D C 1.303 177.603 176.300 0.000 0.000 1.089 228 D CA -0.401 53.599 54.000 -0.001 0.000 0.883 228 D CB 0.434 41.235 40.800 0.001 0.000 1.029 228 D HN 0.151 nan 8.370 nan 0.000 0.517 229 M N 1.980 121.580 119.600 -0.001 0.000 2.132 229 M HA -0.115 4.365 4.480 0.001 0.000 0.263 229 M C 1.761 178.061 176.300 0.000 0.000 1.065 229 M CA 0.752 56.052 55.300 -0.000 0.000 1.122 229 M CB -0.289 32.310 32.600 -0.001 0.000 1.365 229 M HN 0.208 nan 8.290 nan 0.000 0.411 230 K N 1.027 121.427 120.400 -0.000 0.000 2.059 230 K HA -0.125 4.195 4.320 0.001 0.000 0.212 230 K C 1.254 177.855 176.600 0.001 0.000 1.050 230 K CA 1.330 57.617 56.287 0.000 0.000 0.927 230 K CB -0.560 31.940 32.500 -0.000 0.000 0.714 230 K HN 0.455 nan 8.250 nan 0.000 0.447 231 N N 0.531 119.232 118.700 0.002 0.000 2.214 231 N HA 0.026 4.766 4.740 0.001 0.000 0.214 231 N C -0.650 174.862 175.510 0.004 0.000 1.132 231 N CA -0.021 53.030 53.050 0.003 0.000 0.856 231 N CB 0.712 39.201 38.487 0.004 0.000 1.020 231 N HN 0.073 nan 8.380 nan 0.000 0.509 232 K N 0.454 120.856 120.400 0.003 0.000 3.148 232 K HA -0.186 4.135 4.320 0.001 0.000 0.267 232 K C -0.027 176.576 176.600 0.005 0.000 0.996 232 K CA 0.738 57.027 56.287 0.004 0.000 0.737 232 K CB -1.190 31.313 32.500 0.004 0.000 1.308 232 K HN 0.244 nan 8.250 nan 0.000 0.470 233 T N -1.323 113.234 114.554 0.005 0.000 2.598 233 T HA 0.766 5.116 4.350 0.001 0.000 0.289 233 T C -1.293 173.411 174.700 0.006 0.000 1.056 233 T CA -0.825 61.280 62.100 0.007 0.000 1.088 233 T CB 1.186 70.059 68.868 0.009 0.000 1.519 233 T HN 0.167 nan 8.240 nan 0.000 0.488 234 I N 1.362 121.937 120.570 0.008 0.000 2.608 234 I HA 0.507 4.677 4.170 0.001 0.000 0.295 234 I C -0.484 175.636 176.117 0.005 0.000 1.049 234 I CA -0.883 60.420 61.300 0.005 0.000 1.063 234 I CB 2.199 40.204 38.000 0.008 0.000 1.248 234 I HN 0.434 nan 8.210 nan 0.000 0.424 235 K N 4.281 124.682 120.400 0.001 0.000 2.207 235 K HA 0.593 4.914 4.320 0.001 0.000 0.255 235 K C -1.238 175.360 176.600 -0.003 0.000 0.941 235 K CA -0.750 55.537 56.287 -0.001 0.000 0.825 235 K CB 2.977 35.475 32.500 -0.003 0.000 1.119 235 K HN 0.303 nan 8.250 nan 0.000 0.430 236 V N 2.599 122.511 119.914 -0.003 0.000 2.398 236 V HA 0.151 4.272 4.120 0.001 0.000 0.286 236 V C -0.939 175.150 176.094 -0.007 0.000 1.026 236 V CA -0.542 61.755 62.300 -0.006 0.000 0.868 236 V CB 1.415 33.237 31.823 -0.002 0.000 0.982 236 V HN 0.711 nan 8.190 nan 0.000 0.443 237 D N 5.141 125.533 120.400 -0.014 0.000 2.402 237 D HA 0.082 4.723 4.640 0.001 0.000 0.235 237 D C 1.211 177.503 176.300 -0.014 0.000 1.226 237 D CA 0.369 54.360 54.000 -0.015 0.000 0.918 237 D CB 1.471 42.258 40.800 -0.022 0.000 1.043 237 D HN 0.545 nan 8.370 nan 0.000 0.506 238 V N 2.030 121.944 119.914 -0.001 0.000 2.568 238 V HA -0.205 3.916 4.120 0.001 0.000 0.253 238 V C 1.567 177.668 176.094 0.012 0.000 1.072 238 V CA 1.402 63.712 62.300 0.017 0.000 1.084 238 V CB -0.681 31.162 31.823 0.034 0.000 0.676 238 V HN 0.437 nan 8.190 nan 0.000 0.469 239 E N 0.476 120.674 120.200 -0.003 0.000 2.333 239 E HA -0.153 4.197 4.350 0.001 0.000 0.198 239 E C 1.963 178.540 176.600 -0.039 0.000 1.007 239 E CA 1.250 57.642 56.400 -0.013 0.000 0.845 239 E CB -0.144 29.546 29.700 -0.016 0.000 0.766 239 E HN 0.681 nan 8.360 nan 0.000 0.507 240 K N -0.166 120.202 120.400 -0.052 0.000 2.354 240 K HA 0.099 4.420 4.320 0.001 0.000 0.194 240 K C 0.573 177.100 176.600 -0.122 0.000 1.038 240 K CA -0.224 56.016 56.287 -0.079 0.000 1.052 240 K CB 0.574 33.034 32.500 -0.068 0.000 0.861 240 K HN 0.029 nan 8.250 nan 0.000 0.535 241 C N 1.994 121.214 119.300 -0.133 0.000 2.593 241 C HA 0.253 4.714 4.460 0.001 0.000 0.409 241 C C 0.872 175.541 174.990 -0.535 0.000 1.304 241 C CA -0.517 58.372 59.018 -0.214 0.000 2.007 241 C CB -0.288 27.389 27.740 -0.105 0.000 2.614 241 C HN 0.434 nan 8.230 nan 0.000 0.585 242 M N 5.077 124.294 119.600 -0.637 0.000 2.705 242 M HA 0.413 4.894 4.480 0.001 0.000 0.387 242 M C -0.085 175.638 176.300 -0.961 0.000 1.204 242 M CA -0.662 53.966 55.300 -1.120 0.000 0.905 242 M CB -1.106 31.224 32.600 -0.450 0.000 1.394 242 M HN 0.678 nan 8.290 nan 0.000 0.515 243 Y N -2.242 118.065 120.300 0.012 0.000 4.177 243 Y HA -0.348 4.202 4.550 0.001 0.000 0.227 243 Y C 1.732 177.660 175.900 0.047 0.000 1.154 243 Y CA -0.007 58.097 58.100 0.008 0.000 1.887 243 Y CB -3.067 35.413 38.460 0.033 0.000 1.594 243 Y HN 0.768 nan 8.280 nan 0.000 0.668 244 C N -1.156 118.170 119.300 0.042 0.000 2.410 244 C HA 0.326 4.787 4.460 0.001 0.000 0.281 244 C C 2.607 177.656 174.990 0.099 0.000 1.318 244 C CA 0.659 59.721 59.018 0.072 0.000 1.776 244 C CB -0.732 27.034 27.740 0.044 0.000 1.942 244 C HN 1.923 nan 8.230 nan 0.000 0.508 245 G N 1.014 109.838 108.800 0.040 0.000 2.195 245 G HA2 -0.350 3.610 3.960 0.001 0.000 0.246 245 G HA3 -0.350 3.610 3.960 0.001 0.000 0.246 245 G C 0.713 175.631 174.900 0.030 0.000 0.984 245 G CA 0.696 45.785 45.100 -0.018 0.000 0.633 245 G HN 0.540 nan 8.290 nan 0.000 0.525 246 N N 0.520 119.240 118.700 0.034 0.000 2.244 246 N HA -0.084 4.657 4.740 0.001 0.000 0.183 246 N C 2.501 178.032 175.510 0.034 0.000 1.016 246 N CA 2.351 55.422 53.050 0.035 0.000 0.866 246 N CB -0.682 37.823 38.487 0.029 0.000 0.980 246 N HN 0.957 nan 8.380 nan 0.000 0.430 247 C N -1.338 117.981 119.300 0.032 0.000 2.432 247 C HA 0.047 4.508 4.460 0.001 0.000 0.280 247 C C 2.449 177.483 174.990 0.074 0.000 1.353 247 C CA -0.106 58.934 59.018 0.037 0.000 1.766 247 C CB -1.891 25.865 27.740 0.027 0.000 1.924 247 C HN 0.413 nan 8.230 nan 0.000 0.509 248 Y N 2.616 122.889 120.300 -0.046 0.000 2.395 248 Y HA 0.005 4.556 4.550 0.001 0.000 0.293 248 Y C 2.504 178.423 175.900 0.031 0.000 1.123 248 Y CA 1.730 59.819 58.100 -0.019 0.000 1.227 248 Y CB -0.730 37.678 38.460 -0.086 0.000 1.012 248 Y HN 0.287 nan 8.280 nan 0.000 0.552 249 T N 0.854 115.417 114.554 0.016 0.000 2.665 249 T HA -0.213 4.137 4.350 0.001 0.000 0.268 249 T C 1.819 176.496 174.700 -0.039 0.000 1.035 249 T CA 1.974 64.059 62.100 -0.024 0.000 1.151 249 T CB -0.196 68.685 68.868 0.022 0.000 0.862 249 T HN 0.269 nan 8.240 nan 0.000 0.438 250 M N -0.185 119.400 119.600 -0.025 0.000 2.254 250 M HA 0.159 4.639 4.480 0.001 0.000 0.265 250 M C 1.219 177.493 176.300 -0.043 0.000 1.066 250 M CA 0.458 55.745 55.300 -0.021 0.000 1.123 250 M CB -0.991 31.607 32.600 -0.003 0.000 1.388 250 M HN 0.329 nan 8.290 nan 0.000 0.425 251 c N 1.481 120.037 118.600 -0.072 0.000 2.599 251 c HA 0.429 4.999 4.570 0.001 0.000 0.354 251 c C -1.728 172.312 174.090 -0.082 0.000 1.092 251 c CA -1.163 55.136 56.329 -0.050 0.000 1.280 251 c CB 1.251 43.765 42.510 0.006 0.000 1.829 251 c HN 0.139 nan 8.230 nan 0.000 0.454 252 P HA 0.037 nan 4.420 nan 0.000 0.221 252 P C 1.341 178.758 177.300 0.194 0.000 1.145 252 P CA 1.542 64.632 63.100 -0.017 0.000 0.795 252 P CB 0.096 31.802 31.700 0.010 0.000 0.775 253 G N -1.592 107.282 108.800 0.124 0.000 3.026 253 G HA2 -0.021 3.940 3.960 0.001 0.000 0.208 253 G HA3 -0.021 3.940 3.960 0.001 0.000 0.208 253 G C 0.798 175.781 174.900 0.138 0.000 1.169 253 G CA 0.149 45.322 45.100 0.122 0.000 0.788 253 G HN 0.133 nan 8.290 nan 0.000 0.533 254 M N 1.312 121.045 119.600 0.221 0.000 2.963 254 M HA 0.251 4.731 4.480 0.001 0.000 0.350 254 M C -2.751 173.651 176.300 0.170 0.000 1.253 254 M CA -2.092 53.315 55.300 0.178 0.000 0.856 254 M CB 0.688 33.367 32.600 0.132 0.000 1.356 254 M HN -0.083 nan 8.290 nan 0.000 0.510 255 P HA 0.168 nan 4.420 nan 0.000 0.272 255 P C 0.384 177.494 177.300 -0.316 0.000 1.223 255 P CA -0.019 62.889 63.100 -0.319 0.000 0.784 255 P CB 0.850 32.476 31.700 -0.123 0.000 0.923 256 L N -1.773 119.073 121.223 -0.629 0.000 3.429 256 L HA 0.457 4.797 4.340 0.001 0.000 0.311 256 L C -0.490 176.067 176.870 -0.521 0.000 1.274 256 L CA -0.550 53.993 54.840 -0.495 0.000 1.037 256 L CB -0.285 41.502 42.059 -0.452 0.000 1.433 256 L HN -0.104 nan 8.230 nan 0.000 0.614 257 F N 1.976 121.774 119.950 -0.253 0.000 2.495 257 F HA 0.402 4.929 4.527 0.001 0.000 0.365 257 F C 0.544 176.344 175.800 -0.001 0.000 1.090 257 F CA 0.036 58.009 58.000 -0.045 0.000 1.235 257 F CB 0.456 39.433 39.000 -0.038 0.000 1.119 257 F HN 0.086 nan 8.300 nan 0.000 0.562 258 D N 5.071 125.607 120.400 0.227 0.000 2.542 258 D HA 0.331 4.972 4.640 0.001 0.000 0.252 258 D C -2.259 174.147 176.300 0.177 0.000 1.222 258 D CA -2.540 51.544 54.000 0.141 0.000 0.895 258 D CB 2.094 42.928 40.800 0.056 0.000 1.207 258 D HN 0.059 nan 8.370 nan 0.000 0.558 259 P HA -0.054 nan 4.420 nan 0.000 0.225 259 P C 0.807 178.199 177.300 0.153 0.000 1.148 259 P CA 0.688 63.872 63.100 0.140 0.000 0.779 259 P CB 0.486 32.213 31.700 0.046 0.000 0.780 260 E N -1.154 119.119 120.200 0.121 0.000 2.216 260 E HA 0.003 4.353 4.350 0.001 0.000 0.192 260 E C 1.209 177.921 176.600 0.185 0.000 0.988 260 E CA 0.764 57.242 56.400 0.131 0.000 0.834 260 E CB -0.402 29.337 29.700 0.064 0.000 0.772 260 E HN 0.363 nan 8.360 nan 0.000 0.479 261 N N 0.651 119.437 118.700 0.144 0.000 2.210 261 N HA -0.002 4.738 4.740 0.001 0.000 0.203 261 N C -0.358 175.283 175.510 0.218 0.000 1.175 261 N CA -0.023 53.055 53.050 0.047 0.000 0.894 261 N CB 0.796 39.196 38.487 -0.146 0.000 1.041 261 N HN 0.030 nan 8.380 nan 0.000 0.506 262 D N 0.574 121.162 120.400 0.314 0.000 2.399 262 D HA 0.421 5.061 4.640 0.001 0.000 0.241 262 D C 0.968 177.573 176.300 0.508 0.000 1.133 262 D CA 0.728 54.936 54.000 0.347 0.000 0.890 262 D CB 1.396 42.389 40.800 0.322 0.000 1.201 262 D HN 0.241 nan 8.370 nan 0.000 0.432 263 G N -0.799 108.241 108.800 0.400 0.000 2.450 263 G HA2 0.607 4.567 3.960 0.001 0.000 0.273 263 G HA3 0.607 4.567 3.960 0.001 0.000 0.273 263 G C -1.863 173.030 174.900 -0.012 0.000 1.221 263 G CA -0.034 45.122 45.100 0.094 0.000 0.900 263 G HN 0.615 nan 8.290 nan 0.000 0.483 264 A N -1.008 121.693 122.820 -0.198 0.000 2.386 264 A HA 0.957 5.277 4.320 0.001 0.000 0.311 264 A C 0.091 177.615 177.584 -0.101 0.000 1.068 264 A CA 0.371 52.340 52.037 -0.113 0.000 0.743 264 A CB 1.349 20.267 19.000 -0.136 0.000 1.258 264 A HN 2.229 nan 8.150 nan 0.000 0.429 265 A N 1.544 124.347 122.820 -0.029 0.000 2.293 265 A HA 0.746 5.066 4.320 0.001 0.000 0.302 265 A C -0.393 177.162 177.584 -0.047 0.000 1.119 265 A CA -0.345 51.678 52.037 -0.023 0.000 0.823 265 A CB 0.186 19.191 19.000 0.007 0.000 1.097 265 A HN 0.752 nan 8.150 nan 0.000 0.491 266 I N 1.912 122.454 120.570 -0.046 0.000 2.362 266 I HA 0.337 4.508 4.170 0.001 0.000 0.289 266 I C -0.174 175.938 176.117 -0.008 0.000 0.994 266 I CA 0.145 61.428 61.300 -0.028 0.000 1.158 266 I CB 1.505 39.495 38.000 -0.017 0.000 1.315 266 I HN 0.631 nan 8.210 nan 0.000 0.451 267 M N 6.846 126.440 119.600 -0.011 0.000 2.664 267 M HA 0.765 5.245 4.480 0.001 0.000 0.314 267 M C -0.694 175.604 176.300 -0.003 0.000 1.200 267 M CA -1.023 54.272 55.300 -0.008 0.000 0.916 267 M CB 2.629 35.217 32.600 -0.020 0.000 1.717 267 M HN 0.413 nan 8.290 nan 0.000 0.470 268 V N -2.265 117.650 119.914 0.002 0.000 3.188 268 V HA 0.982 5.103 4.120 0.001 0.000 0.305 268 V C 0.028 176.116 176.094 -0.011 0.000 1.232 268 V CA 0.056 62.350 62.300 -0.009 0.000 1.043 268 V CB 1.437 33.285 31.823 0.042 0.000 1.068 268 V HN 1.135 nan 8.190 nan 0.000 0.439 269 G N 0.470 109.226 108.800 -0.072 0.000 2.131 269 G HA2 0.053 4.013 3.960 0.001 0.000 0.223 269 G HA3 0.053 4.013 3.960 0.001 0.000 0.223 269 G C 0.601 175.464 174.900 -0.061 0.000 0.990 269 G CA 0.183 45.241 45.100 -0.071 0.000 0.671 269 G HN 2.073 nan 8.290 nan 0.000 0.521 270 G N -0.663 108.088 108.800 -0.082 0.000 2.562 270 G HA2 0.619 4.580 3.960 0.001 0.000 0.275 270 G HA3 0.619 4.580 3.960 0.001 0.000 0.275 270 G C -0.204 174.629 174.900 -0.111 0.000 1.196 270 G CA 0.230 45.282 45.100 -0.080 0.000 0.908 270 G HN 0.746 nan 8.290 nan 0.000 0.524 271 K N 0.357 120.699 120.400 -0.097 0.000 2.571 271 K HA 0.316 4.636 4.320 0.001 0.000 0.252 271 K C 0.045 176.594 176.600 -0.084 0.000 0.956 271 K CA -0.690 55.535 56.287 -0.104 0.000 0.822 271 K CB 1.469 33.915 32.500 -0.089 0.000 1.286 271 K HN 0.304 nan 8.250 nan 0.000 0.439 272 L N 1.365 122.534 121.223 -0.090 0.000 2.253 272 L HA 0.123 4.463 4.340 0.001 0.000 0.205 272 L C 1.003 177.847 176.870 -0.043 0.000 1.078 272 L CA 0.115 54.916 54.840 -0.065 0.000 0.805 272 L CB 0.107 42.124 42.059 -0.070 0.000 0.963 272 L HN 0.674 nan 8.230 nan 0.000 0.459 273 S N -0.656 115.015 115.700 -0.048 0.000 2.624 273 S HA 0.119 4.590 4.470 0.001 0.000 0.263 273 S C 0.779 175.360 174.600 -0.032 0.000 1.287 273 S CA -0.588 57.594 58.200 -0.031 0.000 0.990 273 S CB 0.900 64.084 63.200 -0.027 0.000 0.950 273 S HN 0.106 nan 8.310 nan 0.000 0.561 274 E N 0.085 120.268 120.200 -0.028 0.000 2.452 274 E HA 0.213 4.563 4.350 0.001 0.000 0.197 274 E C 0.742 177.320 176.600 -0.036 0.000 1.022 274 E CA 0.305 56.684 56.400 -0.035 0.000 0.890 274 E CB -0.280 29.392 29.700 -0.045 0.000 0.918 274 E HN 0.782 nan 8.360 nan 0.000 0.496 275 A N 1.778 124.581 122.820 -0.029 0.000 2.537 275 A HA 0.040 4.360 4.320 0.001 0.000 0.260 275 A C 0.625 178.190 177.584 -0.032 0.000 1.082 275 A CA 0.518 52.538 52.037 -0.029 0.000 0.765 275 A CB -0.351 18.640 19.000 -0.016 0.000 1.019 275 A HN 0.366 nan 8.150 nan 0.000 0.507 276 R N -0.575 119.905 120.500 -0.034 0.000 3.621 276 R HA -0.152 4.189 4.340 0.001 0.000 0.410 276 R C 0.534 176.820 176.300 -0.023 0.000 0.541 276 R CA 1.873 57.958 56.100 -0.026 0.000 1.518 276 R CB -0.834 29.456 30.300 -0.016 0.000 2.022 276 R HN 0.820 nan 8.270 nan 0.000 0.356 277 R N 0.487 120.970 120.500 -0.029 0.000 2.644 277 R HA 0.305 4.646 4.340 0.001 0.000 0.257 277 R C -0.947 175.334 176.300 -0.032 0.000 1.082 277 R CA -0.544 55.539 56.100 -0.028 0.000 0.927 277 R CB 1.201 31.485 30.300 -0.027 0.000 1.258 277 R HN -0.026 nan 8.270 nan 0.000 0.459 278 M N 3.468 123.051 119.600 -0.029 0.000 2.240 278 M HA 0.190 4.670 4.480 0.001 0.000 0.317 278 M C -1.875 174.408 176.300 -0.028 0.000 1.087 278 M CA -1.037 54.246 55.300 -0.027 0.000 1.176 278 M CB 0.182 32.768 32.600 -0.022 0.000 1.439 278 M HN 0.276 nan 8.290 nan 0.000 0.452 279 P HA 0.096 nan 4.420 nan 0.000 0.271 279 P C -1.222 176.067 177.300 -0.017 0.000 1.233 279 P CA 0.180 63.266 63.100 -0.023 0.000 0.789 279 P CB 0.550 32.246 31.700 -0.007 0.000 0.951 280 E N 0.421 120.610 120.200 -0.018 0.000 2.363 280 E HA 0.372 4.722 4.350 0.001 0.000 0.281 280 E C -1.597 175.004 176.600 0.001 0.000 0.953 280 E CA -0.486 55.911 56.400 -0.006 0.000 0.778 280 E CB 0.640 30.331 29.700 -0.015 0.000 1.220 280 E HN 0.153 nan 8.360 nan 0.000 0.431 281 L N 2.753 123.996 121.223 0.033 0.000 2.380 281 L HA 0.389 4.729 4.340 0.001 0.000 0.273 281 L C 0.295 177.178 176.870 0.022 0.000 1.138 281 L CA -0.381 54.486 54.840 0.045 0.000 0.832 281 L CB 1.110 43.223 42.059 0.090 0.000 1.124 281 L HN 0.541 nan 8.230 nan 0.000 0.454 282 S N 2.059 117.764 115.700 0.008 0.000 2.580 282 S HA 0.278 4.748 4.470 0.001 0.000 0.266 282 S C -0.298 174.300 174.600 -0.005 0.000 1.354 282 S CA -0.471 57.727 58.200 -0.003 0.000 1.008 282 S CB 0.698 63.888 63.200 -0.017 0.000 0.898 282 S HN 0.414 nan 8.310 nan 0.000 0.555 283 K N 0.376 120.765 120.400 -0.017 0.000 2.464 283 K HA 0.490 4.811 4.320 0.001 0.000 0.253 283 K C -1.426 175.130 176.600 -0.073 0.000 0.933 283 K CA -0.651 55.595 56.287 -0.069 0.000 0.801 283 K CB 1.716 34.129 32.500 -0.145 0.000 1.271 283 K HN 0.298 nan 8.250 nan 0.000 0.430 284 V N 3.097 122.966 119.914 -0.076 0.000 2.572 284 V HA 0.031 4.151 4.120 0.001 0.000 0.291 284 V C 0.924 177.011 176.094 -0.012 0.000 1.039 284 V CA 0.064 62.339 62.300 -0.043 0.000 1.055 284 V CB 0.856 32.654 31.823 -0.043 0.000 0.969 284 V HN 0.779 nan 8.190 nan 0.000 0.482 285 V N 2.743 122.685 119.914 0.047 0.000 3.497 285 V HA 0.405 4.525 4.120 0.001 0.000 0.272 285 V C 0.184 176.370 176.094 0.153 0.000 1.474 285 V CA 0.073 62.480 62.300 0.179 0.000 1.025 285 V CB 0.888 32.819 31.823 0.179 0.000 0.820 285 V HN 0.447 nan 8.190 nan 0.000 0.437 286 V N 2.003 121.933 119.914 0.026 0.000 2.443 286 V HA 0.454 4.575 4.120 0.001 0.000 0.293 286 V C -1.697 174.355 176.094 -0.070 0.000 1.021 286 V CA -1.024 61.231 62.300 -0.075 0.000 0.848 286 V CB 1.820 33.509 31.823 -0.224 0.000 0.998 286 V HN 0.104 nan 8.190 nan 0.000 0.424 287 P HA -0.066 nan 4.420 nan 0.000 0.215 287 P C -0.385 176.967 177.300 0.087 0.000 1.157 287 P CA 1.247 64.319 63.100 -0.046 0.000 0.863 287 P CB 0.276 31.846 31.700 -0.218 0.000 0.787 288 W N -0.733 120.465 121.300 -0.170 0.000 3.363 288 W HA 0.452 5.112 4.660 0.001 0.000 0.306 288 W C -2.087 174.379 176.519 -0.089 0.000 1.253 288 W CA -0.784 56.495 57.345 -0.111 0.000 1.195 288 W CB 1.281 30.676 29.460 -0.109 0.000 1.366 288 W HN -0.283 nan 8.180 nan 0.000 0.551 289 V N 2.622 121.970 119.914 -0.943 0.000 2.971 289 V HA 0.770 4.890 4.120 0.001 0.000 0.309 289 V C -2.656 172.564 176.094 -1.456 0.000 1.130 289 V CA -2.501 59.244 62.300 -0.925 0.000 0.964 289 V CB 1.825 33.459 31.823 -0.315 0.000 1.029 289 V HN 0.463 nan 8.190 nan 0.000 0.427 290 P HA 0.237 nan 4.420 nan 0.000 0.274 290 P C -0.793 176.390 177.300 -0.195 0.000 1.256 290 P CA -0.344 62.316 63.100 -0.733 0.000 0.795 290 P CB 0.603 32.135 31.700 -0.281 0.000 1.038 291 N N 1.411 120.130 118.700 0.032 0.000 2.470 291 N HA 0.090 4.831 4.740 0.001 0.000 0.268 291 N C -0.211 175.162 175.510 -0.227 0.000 1.136 291 N CA 0.322 53.446 53.050 0.123 0.000 0.961 291 N CB 0.245 38.965 38.487 0.389 0.000 1.067 291 N HN 0.384 nan 8.380 nan 0.000 0.468 292 E N 2.209 121.965 120.200 -0.739 0.000 3.386 292 E HA 0.246 4.596 4.350 0.001 0.000 0.236 292 E C -2.480 173.496 176.600 -1.041 0.000 1.227 292 E CA -1.459 54.570 56.400 -0.618 0.000 0.970 292 E CB 1.194 30.702 29.700 -0.321 0.000 1.343 292 E HN 0.341 nan 8.360 nan 0.000 0.397 293 P HA 0.082 nan 4.420 nan 0.000 0.272 293 P C -1.767 175.262 177.300 -0.452 0.000 1.223 293 P CA -1.097 61.276 63.100 -1.213 0.000 0.784 293 P CB 0.396 31.716 31.700 -0.633 0.000 0.923 294 P HA 0.194 nan 4.420 nan 0.000 0.261 294 P C 0.705 178.087 177.300 0.137 0.000 1.268 294 P CA 0.554 63.609 63.100 -0.074 0.000 0.833 294 P CB 0.635 32.369 31.700 0.056 0.000 1.231 295 R N -1.708 118.818 120.500 0.043 0.000 2.446 295 R HA 0.107 4.448 4.340 0.001 0.000 0.254 295 R C 0.144 176.642 176.300 0.330 0.000 0.918 295 R CA -0.206 56.021 56.100 0.211 0.000 1.069 295 R CB -0.094 30.256 30.300 0.084 0.000 1.194 295 R HN 0.202 nan 8.270 nan 0.000 0.534 296 W N 2.172 123.465 121.300 -0.011 0.000 7.168 296 W HA -0.129 4.532 4.660 0.001 0.000 0.415 296 W C -1.597 174.907 176.519 -0.026 0.000 1.614 296 W CA -0.109 57.219 57.345 -0.028 0.000 1.165 296 W CB -1.181 28.247 29.460 -0.053 0.000 2.824 296 W HN 0.125 nan 8.180 nan 0.000 1.619 297 P HA -0.194 nan 4.420 nan 0.000 0.217 297 P C 1.542 178.875 177.300 0.054 0.000 1.150 297 P CA 2.156 65.295 63.100 0.064 0.000 0.832 297 P CB 0.033 31.745 31.700 0.019 0.000 0.787 298 T N 1.159 115.748 114.554 0.059 0.000 2.708 298 T HA -0.128 4.223 4.350 0.001 0.000 0.266 298 T C 1.906 176.706 174.700 0.167 0.000 1.037 298 T CA 0.888 63.035 62.100 0.079 0.000 1.146 298 T CB -1.049 67.868 68.868 0.082 0.000 0.865 298 T HN 0.049 nan 8.240 nan 0.000 0.435 299 L N 1.160 122.479 121.223 0.160 0.000 1.990 299 L HA -0.149 4.191 4.340 0.001 0.000 0.213 299 L C 2.475 179.424 176.870 0.131 0.000 1.072 299 L CA 1.553 56.482 54.840 0.150 0.000 0.755 299 L CB -0.440 41.686 42.059 0.112 0.000 0.889 299 L HN 0.094 nan 8.230 nan 0.000 0.432 300 V N 0.109 120.085 119.914 0.104 0.000 2.427 300 V HA -0.308 3.813 4.120 0.001 0.000 0.248 300 V C 2.570 178.692 176.094 0.046 0.000 1.051 300 V CA 2.134 64.474 62.300 0.068 0.000 1.048 300 V CB -0.630 31.236 31.823 0.072 0.000 0.666 300 V HN 0.504 nan 8.190 nan 0.000 0.456 301 K N -0.702 119.703 120.400 0.008 0.000 2.074 301 K HA -0.238 4.083 4.320 0.001 0.000 0.209 301 K C 2.120 178.650 176.600 -0.116 0.000 1.048 301 K CA 2.124 58.357 56.287 -0.090 0.000 0.926 301 K CB -0.330 32.048 32.500 -0.203 0.000 0.713 301 K HN 0.535 nan 8.250 nan 0.000 0.444 302 Y N -0.137 120.178 120.300 0.026 0.000 2.337 302 Y HA -0.141 4.410 4.550 0.001 0.000 0.293 302 Y C 2.185 178.104 175.900 0.032 0.000 1.123 302 Y CA 0.650 58.769 58.100 0.031 0.000 1.201 302 Y CB 0.142 38.619 38.460 0.028 0.000 1.011 302 Y HN -0.134 nan 8.280 nan 0.000 0.545 303 V N 0.412 120.425 119.914 0.165 0.000 2.295 303 V HA -0.335 3.785 4.120 0.001 0.000 0.246 303 V C 2.320 178.458 176.094 0.073 0.000 1.049 303 V CA 2.192 64.549 62.300 0.095 0.000 1.024 303 V CB -0.530 31.322 31.823 0.048 0.000 0.648 303 V HN 0.300 nan 8.190 nan 0.000 0.447 304 K N -0.217 120.219 120.400 0.061 0.000 2.063 304 K HA -0.284 4.036 4.320 0.001 0.000 0.208 304 K C 2.295 178.923 176.600 0.047 0.000 1.048 304 K CA 2.033 58.352 56.287 0.054 0.000 0.928 304 K CB -0.169 32.365 32.500 0.057 0.000 0.713 304 K HN 0.543 nan 8.250 nan 0.000 0.442 305 Q N 0.399 120.225 119.800 0.042 0.000 2.084 305 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 305 Q C 1.967 178.006 176.000 0.064 0.000 0.978 305 Q CA 1.676 57.501 55.803 0.037 0.000 0.844 305 Q CB -0.028 28.723 28.738 0.021 0.000 0.898 305 Q HN 0.398 nan 8.270 nan 0.000 0.426 306 I N 0.389 121.021 120.570 0.105 0.000 2.233 306 I HA -0.259 3.912 4.170 0.001 0.000 0.243 306 I C 2.363 178.564 176.117 0.141 0.000 1.093 306 I CA 0.695 62.075 61.300 0.134 0.000 1.380 306 I CB -0.178 37.931 38.000 0.182 0.000 1.067 306 I HN 0.318 nan 8.210 nan 0.000 0.413 307 L N 0.636 121.921 121.223 0.103 0.000 2.046 307 L HA -0.246 4.095 4.340 0.001 0.000 0.208 307 L C 2.439 179.353 176.870 0.074 0.000 1.077 307 L CA 1.792 56.707 54.840 0.125 0.000 0.747 307 L CB -0.276 41.790 42.059 0.012 0.000 0.896 307 L HN 0.233 nan 8.230 nan 0.000 0.432 308 E N -0.156 120.047 120.200 0.005 0.000 2.106 308 E HA -0.201 4.149 4.350 0.001 0.000 0.192 308 E C 2.171 178.711 176.600 -0.100 0.000 0.984 308 E CA 0.983 57.357 56.400 -0.045 0.000 0.806 308 E CB -0.187 29.515 29.700 0.003 0.000 0.750 308 E HN 0.697 nan 8.360 nan 0.000 0.458 309 A N 1.119 123.906 122.820 -0.054 0.000 1.873 309 A HA -0.189 4.132 4.320 0.001 0.000 0.215 309 A C 1.896 179.264 177.584 -0.360 0.000 1.186 309 A CA 1.339 53.326 52.037 -0.085 0.000 0.616 309 A CB -1.052 17.968 19.000 0.034 0.000 0.823 309 A HN 0.536 nan 8.150 nan 0.000 0.442 310 W N 0.981 121.902 121.300 -0.631 0.000 2.317 310 W HA -0.197 4.463 4.660 0.001 0.000 0.318 310 W C 2.314 178.329 176.519 -0.840 0.000 1.227 310 W CA 2.447 59.063 57.345 -1.214 0.000 1.269 310 W CB -0.611 28.510 29.460 -0.565 0.000 1.155 310 W HN 0.337 nan 8.180 nan 0.000 0.484 311 A N 0.814 123.021 122.820 -1.022 0.000 1.940 311 A HA -0.034 4.286 4.320 0.001 0.000 0.219 311 A C 2.122 179.257 177.584 -0.748 0.000 1.176 311 A CA 2.627 53.961 52.037 -1.173 0.000 0.631 311 A CB -1.531 17.055 19.000 -0.690 0.000 0.814 311 A HN 0.593 nan 8.150 nan 0.000 0.446 312 A N -0.795 121.716 122.820 -0.514 0.000 2.119 312 A HA -0.035 4.286 4.320 0.001 0.000 0.216 312 A C 1.707 179.085 177.584 -0.344 0.000 1.152 312 A CA 1.280 53.117 52.037 -0.334 0.000 0.708 312 A CB -0.252 18.631 19.000 -0.195 0.000 0.805 312 A HN 0.598 nan 8.150 nan 0.000 0.460 313 N N -0.766 117.621 118.700 -0.522 0.000 2.257 313 N HA 0.190 4.931 4.740 0.001 0.000 0.200 313 N C 0.498 175.742 175.510 -0.444 0.000 1.163 313 N CA 0.576 53.412 53.050 -0.357 0.000 0.891 313 N CB 0.311 38.748 38.487 -0.083 0.000 1.067 313 N HN 0.349 nan 8.380 nan 0.000 0.497 314 A N 1.575 123.908 122.820 -0.811 0.000 2.440 314 A HA 0.236 4.557 4.320 0.001 0.000 0.251 314 A C 0.468 177.866 177.584 -0.309 0.000 1.089 314 A CA -0.178 51.504 52.037 -0.592 0.000 0.779 314 A CB 0.275 18.756 19.000 -0.865 0.000 1.022 314 A HN 0.105 nan 8.150 nan 0.000 0.492 315 N N 1.091 119.718 118.700 -0.122 0.000 2.424 315 N HA 0.096 4.837 4.740 0.001 0.000 0.257 315 N C 0.129 175.579 175.510 -0.101 0.000 1.250 315 N CA -0.167 52.836 53.050 -0.079 0.000 0.946 315 N CB 0.464 38.952 38.487 0.002 0.000 1.175 315 N HN 0.708 nan 8.380 nan 0.000 0.477 316 K N 0.753 121.085 120.400 -0.114 0.000 2.511 316 K HA -0.157 4.164 4.320 0.001 0.000 0.280 316 K C -0.168 176.331 176.600 -0.169 0.000 1.008 316 K CA 0.503 56.663 56.287 -0.211 0.000 1.050 316 K CB 0.020 32.359 32.500 -0.267 0.000 0.889 316 K HN 0.584 nan 8.250 nan 0.000 0.484 317 H N -0.021 119.082 119.070 0.054 0.000 4.123 317 H HA -0.201 4.355 4.556 0.001 0.000 0.146 317 H C -0.320 174.999 175.328 -0.016 0.000 0.800 317 H CA 1.427 57.485 56.048 0.017 0.000 1.256 317 H CB -0.863 28.946 29.762 0.078 0.000 0.848 317 H HN 0.803 nan 8.280 nan 0.000 0.462 318 E N 2.636 122.902 120.200 0.109 0.000 1.858 318 E HA 0.206 4.556 4.350 0.001 0.000 0.267 318 E C 0.273 177.032 176.600 0.264 0.000 1.215 318 E CA -0.208 56.284 56.400 0.153 0.000 0.952 318 E CB 0.354 30.145 29.700 0.152 0.000 1.058 318 E HN 0.229 nan 8.360 nan 0.000 0.407 319 R N 2.596 123.167 120.500 0.119 0.000 2.827 319 R HA -0.001 4.340 4.340 0.001 0.000 0.269 319 R C 1.567 177.826 176.300 -0.069 0.000 1.048 319 R CA -0.216 55.868 56.100 -0.028 0.000 1.173 319 R CB 0.437 30.631 30.300 -0.177 0.000 1.070 319 R HN 0.642 nan 8.270 nan 0.000 0.498 320 L N 1.352 122.246 121.223 -0.549 0.000 2.013 320 L HA -0.251 4.090 4.340 0.001 0.000 0.212 320 L C 2.154 178.989 176.870 -0.059 0.000 1.073 320 L CA 1.550 56.161 54.840 -0.380 0.000 0.753 320 L CB -0.244 41.484 42.059 -0.551 0.000 0.890 320 L HN 0.671 nan 8.230 nan 0.000 0.432 321 I N 0.003 120.485 120.570 -0.147 0.000 2.394 321 I HA -0.274 3.897 4.170 0.001 0.000 0.251 321 I C 2.212 178.266 176.117 -0.105 0.000 1.136 321 I CA 1.583 62.794 61.300 -0.149 0.000 1.425 321 I CB -0.296 37.639 38.000 -0.110 0.000 1.079 321 I HN 0.332 nan 8.210 nan 0.000 0.425 322 E N -0.845 119.342 120.200 -0.021 0.000 2.150 322 E HA -0.259 4.092 4.350 0.001 0.000 0.193 322 E C 1.791 178.454 176.600 0.105 0.000 0.985 322 E CA 1.300 57.717 56.400 0.028 0.000 0.814 322 E CB -0.448 29.284 29.700 0.053 0.000 0.752 322 E HN 0.674 nan 8.360 nan 0.000 0.466 323 W N 1.544 122.834 121.300 -0.017 0.000 2.335 323 W HA -0.225 4.436 4.660 0.000 0.000 0.311 323 W C 1.943 178.412 176.519 -0.083 0.000 1.213 323 W CA 1.244 58.605 57.345 0.026 0.000 1.274 323 W CB -0.619 28.966 29.460 0.209 0.000 1.148 323 W HN -0.189 nan 8.180 nan 0.000 0.498 324 V N 1.433 121.159 119.914 -0.314 0.000 2.343 324 V HA -0.324 3.797 4.120 0.001 0.000 0.247 324 V C 2.189 177.982 176.094 -0.503 0.000 1.051 324 V CA 2.381 64.261 62.300 -0.701 0.000 1.036 324 V CB -1.138 29.972 31.823 -1.187 0.000 0.654 324 V HN 0.059 nan 8.190 nan 0.000 0.451 325 D N -0.140 120.079 120.400 -0.301 0.000 2.172 325 D HA -0.239 4.402 4.640 0.001 0.000 0.196 325 D C 2.247 178.459 176.300 -0.147 0.000 0.999 325 D CA 1.835 55.728 54.000 -0.179 0.000 0.856 325 D CB -0.226 40.520 40.800 -0.090 0.000 0.934 325 D HN 0.445 nan 8.370 nan 0.000 0.453 326 R N 0.463 120.886 120.500 -0.127 0.000 2.055 326 R HA -0.023 4.318 4.340 0.001 0.000 0.226 326 R C 2.571 178.796 176.300 -0.126 0.000 1.135 326 R CA 1.023 57.077 56.100 -0.077 0.000 0.959 326 R CB -0.094 30.210 30.300 0.006 0.000 0.854 326 R HN 0.331 nan 8.270 nan 0.000 0.431 327 I N -2.575 117.851 120.570 -0.239 0.000 2.585 327 I HA 0.369 4.540 4.170 0.001 0.000 0.254 327 I C 0.700 176.690 176.117 -0.211 0.000 1.129 327 I CA 0.562 61.719 61.300 -0.239 0.000 1.455 327 I CB 0.143 37.917 38.000 -0.376 0.000 1.111 327 I HN 0.298 nan 8.210 nan 0.000 0.433 328 G N 0.106 108.728 108.800 -0.296 0.000 2.629 328 G HA2 -0.222 3.739 3.960 0.001 0.000 0.686 328 G HA3 -0.222 3.739 3.960 0.001 0.000 0.686 328 G C -0.584 174.200 174.900 -0.192 0.000 1.232 328 G CA -0.239 44.735 45.100 -0.210 0.000 0.803 328 G HN 0.411 nan 8.290 nan 0.000 0.638 329 W N 0.197 121.493 121.300 -0.008 0.000 2.402 329 W HA 0.131 4.792 4.660 0.001 0.000 0.286 329 W C 2.476 179.156 176.519 0.268 0.000 1.221 329 W CA 1.204 58.620 57.345 0.119 0.000 1.257 329 W CB 0.011 29.559 29.460 0.147 0.000 1.120 329 W HN 0.837 nan 8.180 nan 0.000 0.551 330 E N 0.344 120.741 120.200 0.328 0.000 2.065 330 E HA -0.240 4.110 4.350 0.001 0.000 0.201 330 E C 2.107 178.831 176.600 0.206 0.000 1.016 330 E CA 1.522 58.053 56.400 0.218 0.000 0.818 330 E CB -0.353 29.400 29.700 0.089 0.000 0.749 330 E HN 0.068 nan 8.360 nan 0.000 0.453 331 R N -0.379 120.181 120.500 0.100 0.000 2.119 331 R HA 0.009 4.349 4.340 0.001 0.000 0.222 331 R C 2.252 178.537 176.300 -0.024 0.000 1.088 331 R CA 0.636 56.748 56.100 0.021 0.000 0.984 331 R CB -0.677 29.588 30.300 -0.058 0.000 0.884 331 R HN 0.266 nan 8.270 nan 0.000 0.447 332 F N 0.927 120.761 119.950 -0.193 0.000 2.069 332 F HA -0.225 4.302 4.527 0.001 0.000 0.298 332 F C 1.880 177.627 175.800 -0.089 0.000 1.113 332 F CA 1.510 59.320 58.000 -0.316 0.000 1.214 332 F CB -0.441 38.309 39.000 -0.417 0.000 0.978 332 F HN -0.155 nan 8.300 nan 0.000 0.474 333 F N 1.109 121.235 119.950 0.293 0.000 2.126 333 F HA -0.188 4.339 4.527 0.001 0.000 0.299 333 F C 2.408 178.240 175.800 0.053 0.000 1.096 333 F CA 1.971 60.102 58.000 0.218 0.000 1.255 333 F CB -0.764 38.433 39.000 0.327 0.000 0.997 333 F HN 0.043 nan 8.300 nan 0.000 0.479 334 E N 0.316 120.640 120.200 0.206 0.000 2.038 334 E HA -0.239 4.111 4.350 0.001 0.000 0.195 334 E C 2.227 178.853 176.600 0.043 0.000 1.000 334 E CA 1.606 58.074 56.400 0.112 0.000 0.803 334 E CB -0.483 29.271 29.700 0.090 0.000 0.750 334 E HN 0.404 nan 8.360 nan 0.000 0.448 335 L N 0.749 121.965 121.223 -0.012 0.000 2.156 335 L HA -0.106 4.235 4.340 0.001 0.000 0.208 335 L C 2.716 179.577 176.870 -0.016 0.000 1.095 335 L CA 1.401 56.254 54.840 0.021 0.000 0.770 335 L CB -0.526 41.605 42.059 0.121 0.000 0.914 335 L HN 0.305 nan 8.230 nan 0.000 0.439 336 T N -3.672 110.781 114.554 -0.169 0.000 3.088 336 T HA 0.119 4.470 4.350 0.001 0.000 0.259 336 T C 1.439 176.135 174.700 -0.006 0.000 1.122 336 T CA 0.450 62.458 62.100 -0.155 0.000 1.095 336 T CB 0.078 68.681 68.868 -0.442 0.000 0.930 336 T HN 0.432 nan 8.240 nan 0.000 0.508 337 G N 1.297 110.123 108.800 0.042 0.000 2.225 337 G HA2 -0.184 3.777 3.960 0.001 0.000 0.264 337 G HA3 -0.184 3.777 3.960 0.001 0.000 0.264 337 G C -0.209 174.807 174.900 0.194 0.000 1.060 337 G CA 0.182 45.350 45.100 0.113 0.000 0.833 337 G HN 0.639 nan 8.290 nan 0.000 0.498 338 L N -0.450 120.924 121.223 0.251 0.000 2.331 338 L HA 0.623 4.964 4.340 0.001 0.000 0.275 338 L C 0.571 177.720 176.870 0.464 0.000 1.022 338 L CA -0.907 54.155 54.840 0.370 0.000 0.812 338 L CB 1.822 44.123 42.059 0.403 0.000 1.257 338 L HN 0.304 nan 8.230 nan 0.000 0.435 339 E N 1.617 122.021 120.200 0.340 0.000 2.216 339 E HA 0.239 4.589 4.350 0.001 0.000 0.279 339 E C -1.572 175.116 176.600 0.147 0.000 0.997 339 E CA -0.659 55.878 56.400 0.229 0.000 0.817 339 E CB 1.413 31.199 29.700 0.144 0.000 1.096 339 E HN 0.353 nan 8.360 nan 0.000 0.393 340 F N 3.734 123.542 119.950 -0.236 0.000 2.411 340 F HA 0.271 4.798 4.527 0.001 0.000 0.350 340 F C -0.035 175.665 175.800 -0.167 0.000 1.114 340 F CA -0.015 57.720 58.000 -0.441 0.000 1.135 340 F CB 0.959 39.514 39.000 -0.742 0.000 1.120 340 F HN 0.412 nan 8.300 nan 0.000 0.495 341 T N 1.342 115.626 114.554 -0.449 0.000 2.907 341 T HA 0.257 4.607 4.350 0.001 0.000 0.290 341 T C 0.527 175.020 174.700 -0.345 0.000 1.066 341 T CA -0.441 61.561 62.100 -0.165 0.000 1.012 341 T CB 1.569 70.489 68.868 0.088 0.000 1.184 341 T HN 0.563 nan 8.240 nan 0.000 0.522 342 Q N 0.374 120.081 119.800 -0.155 0.000 2.234 342 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 342 Q C 1.374 177.215 176.000 -0.265 0.000 0.980 342 Q CA 2.286 57.975 55.803 -0.190 0.000 0.869 342 Q CB -1.334 27.302 28.738 -0.170 0.000 0.912 342 Q HN 0.901 nan 8.270 nan 0.000 0.436 343 H N 0.311 119.265 119.070 -0.192 0.000 2.460 343 H HA -0.070 4.487 4.556 0.001 0.000 0.297 343 H C 1.334 176.537 175.328 -0.209 0.000 1.103 343 H CA 1.592 57.547 56.048 -0.156 0.000 1.292 343 H CB -0.145 29.547 29.762 -0.118 0.000 1.376 343 H HN 0.240 nan 8.280 nan 0.000 0.531 344 L N 0.179 121.233 121.223 -0.282 0.000 2.529 344 L HA 0.141 4.481 4.340 0.001 0.000 0.223 344 L C 0.258 176.993 176.870 -0.225 0.000 1.113 344 L CA -0.053 54.572 54.840 -0.359 0.000 0.861 344 L CB 0.148 41.748 42.059 -0.765 0.000 1.012 344 L HN 0.169 nan 8.230 nan 0.000 0.461 345 I N 1.039 121.516 120.570 -0.155 0.000 2.421 345 I HA -0.002 4.169 4.170 0.001 0.000 0.291 345 I C 0.266 176.369 176.117 -0.023 0.000 1.089 345 I CA -0.244 61.050 61.300 -0.011 0.000 1.354 345 I CB 0.346 38.365 38.000 0.031 0.000 1.413 345 I HN -0.029 nan 8.210 nan 0.000 0.513 346 D N 6.420 126.814 120.400 -0.010 0.000 2.493 346 D HA -0.037 4.604 4.640 0.001 0.000 0.240 346 D C 0.053 176.362 176.300 0.016 0.000 1.142 346 D CA 0.294 54.294 54.000 0.001 0.000 0.872 346 D CB 0.775 41.578 40.800 0.005 0.000 1.173 346 D HN 0.593 nan 8.370 nan 0.000 0.467 347 D N 1.830 122.249 120.400 0.033 0.000 2.692 347 D HA -0.030 4.611 4.640 0.001 0.000 0.290 347 D C -0.490 175.845 176.300 0.058 0.000 1.455 347 D CA -0.540 53.475 54.000 0.025 0.000 0.796 347 D CB -1.207 39.590 40.800 -0.004 0.000 1.131 347 D HN 0.224 nan 8.370 nan 0.000 0.467 348 Y N 1.825 122.094 120.300 -0.053 0.000 2.600 348 Y HA 0.300 4.850 4.550 0.001 0.000 0.351 348 Y C 1.513 177.378 175.900 -0.059 0.000 1.042 348 Y CA -0.728 57.336 58.100 -0.061 0.000 1.333 348 Y CB 0.793 39.216 38.460 -0.060 0.000 1.172 348 Y HN -0.159 nan 8.280 nan 0.000 0.517 349 R N 3.976 124.345 120.500 -0.219 0.000 2.115 349 R HA -0.088 4.252 4.340 0.001 0.000 0.226 349 R C 1.771 177.944 176.300 -0.212 0.000 1.100 349 R CA 1.684 57.683 56.100 -0.169 0.000 0.980 349 R CB -0.559 29.647 30.300 -0.156 0.000 0.875 349 R HN 0.891 nan 8.270 nan 0.000 0.445 350 I N 0.561 120.907 120.570 -0.372 0.000 2.454 350 I HA -0.138 4.033 4.170 0.001 0.000 0.254 350 I C -0.283 175.718 176.117 -0.195 0.000 1.156 350 I CA 0.899 62.022 61.300 -0.295 0.000 1.433 350 I CB -0.098 37.675 38.000 -0.378 0.000 1.082 350 I HN 0.111 nan 8.210 nan 0.000 0.432 351 T N 4.621 119.097 114.554 -0.131 0.000 2.888 351 T HA 0.164 4.514 4.350 0.001 0.000 0.301 351 T C -2.071 172.528 174.700 -0.170 0.000 1.001 351 T CA -0.832 61.213 62.100 -0.092 0.000 1.147 351 T CB 0.418 69.307 68.868 0.035 0.000 0.931 351 T HN 0.280 nan 8.240 nan 0.000 0.541 352 P HA 0.167 nan 4.420 nan 0.000 0.284 352 P C 0.167 177.230 177.300 -0.395 0.000 1.253 352 P CA -0.704 62.091 63.100 -0.509 0.000 0.800 352 P CB 0.972 31.936 31.700 -1.226 0.000 0.961 353 Y N 3.356 123.459 120.300 -0.328 0.000 2.207 353 Y HA -0.264 4.286 4.550 0.001 0.000 0.287 353 Y C 2.113 177.908 175.900 -0.176 0.000 1.156 353 Y CA 1.742 59.732 58.100 -0.184 0.000 1.182 353 Y CB -0.715 37.689 38.460 -0.093 0.000 0.979 353 Y HN 0.294 nan 8.280 nan 0.000 0.521 354 F N -1.280 118.691 119.950 0.034 0.000 2.236 354 F HA -0.268 4.260 4.527 0.001 0.000 0.302 354 F C 1.947 177.376 175.800 -0.618 0.000 1.073 354 F CA 1.133 59.017 58.000 -0.192 0.000 1.336 354 F CB -2.072 36.851 39.000 -0.128 0.000 1.040 354 F HN 0.182 nan 8.300 nan 0.000 0.507 355 Y N 2.611 122.575 120.300 -0.561 0.000 2.256 355 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 355 Y C 2.684 178.391 175.900 -0.323 0.000 1.155 355 Y CA 1.376 59.163 58.100 -0.521 0.000 1.203 355 Y CB -1.020 37.243 38.460 -0.329 0.000 0.980 355 Y HN 0.289 nan 8.280 nan 0.000 0.530 356 S N -0.930 114.454 115.700 -0.527 0.000 2.507 356 S HA -0.134 4.336 4.470 0.001 0.000 0.235 356 S C 1.458 175.845 174.600 -0.354 0.000 0.988 356 S CA 1.290 59.173 58.200 -0.530 0.000 0.944 356 S CB -0.397 62.406 63.200 -0.661 0.000 0.762 356 S HN 0.677 nan 8.310 nan 0.000 0.526 357 E N -0.376 119.682 120.200 -0.237 0.000 2.476 357 E HA 0.266 4.617 4.350 0.001 0.000 0.199 357 E C -0.690 176.049 176.600 0.231 0.000 1.021 357 E CA -0.337 56.066 56.400 0.005 0.000 0.907 357 E CB 0.269 30.033 29.700 0.107 0.000 0.974 357 E HN 0.415 nan 8.360 nan 0.000 0.489 358 F N 1.172 121.080 119.950 -0.069 0.000 2.375 358 F HA 0.290 4.818 4.527 0.001 0.000 0.333 358 F C 0.907 176.651 175.800 -0.093 0.000 1.104 358 F CA -1.289 56.688 58.000 -0.037 0.000 1.149 358 F CB 0.561 39.597 39.000 0.061 0.000 1.190 358 F HN -0.228 nan 8.300 nan 0.000 0.533 359 R N 2.085 122.652 120.500 0.111 0.000 2.325 359 R HA 0.478 4.818 4.340 0.001 0.000 0.323 359 R C -0.476 175.866 176.300 0.069 0.000 1.177 359 R CA -0.199 55.929 56.100 0.048 0.000 1.018 359 R CB -0.159 30.150 30.300 0.015 0.000 1.070 359 R HN 0.657 nan 8.270 nan 0.000 0.495 360 A N 3.474 126.322 122.820 0.047 0.000 3.168 360 A HA 0.251 4.572 4.320 0.001 0.000 0.260 360 A C -0.375 177.247 177.584 0.062 0.000 1.598 360 A CA -0.062 52.026 52.037 0.085 0.000 1.285 360 A CB 0.086 19.126 19.000 0.067 0.000 1.149 360 A HN 0.588 nan 8.150 nan 0.000 0.630 361 S N -0.800 114.942 115.700 0.071 0.000 2.586 361 S HA 0.331 4.801 4.470 0.001 0.000 0.277 361 S C 0.665 175.322 174.600 0.095 0.000 1.131 361 S CA 0.299 58.533 58.200 0.056 0.000 0.848 361 S CB 0.510 63.728 63.200 0.030 0.000 1.091 361 S HN 0.995 nan 8.310 nan 0.000 0.453 362 T N 0.661 115.247 114.554 0.053 0.000 3.148 362 T HA 0.215 4.566 4.350 0.001 0.000 0.253 362 T C 0.455 175.036 174.700 -0.199 0.000 1.134 362 T CA 0.334 62.450 62.100 0.027 0.000 1.051 362 T CB -0.368 68.484 68.868 -0.027 0.000 0.959 362 T HN 0.587 nan 8.240 nan 0.000 0.525 363 Q N 1.723 121.454 119.800 -0.115 0.000 2.307 363 Q HA 0.521 4.861 4.340 0.001 0.000 0.261 363 Q C -0.957 174.985 176.000 -0.097 0.000 1.051 363 Q CA -0.358 55.323 55.803 -0.203 0.000 0.911 363 Q CB 0.065 28.743 28.738 -0.101 0.000 1.227 363 Q HN 0.736 nan 8.270 nan 0.000 0.418 364 F N -1.073 118.733 119.950 -0.239 0.000 2.770 364 F HA 0.511 5.038 4.527 0.001 0.000 0.313 364 F C -1.305 174.268 175.800 -0.377 0.000 1.154 364 F CA -1.551 56.290 58.000 -0.265 0.000 0.923 364 F CB 1.048 39.881 39.000 -0.278 0.000 1.301 364 F HN 0.002 nan 8.300 nan 0.000 0.449 365 K N 1.210 121.587 120.400 -0.037 0.000 2.118 365 K HA 0.343 4.663 4.320 0.001 0.000 0.267 365 K C -1.127 175.475 176.600 0.003 0.000 0.991 365 K CA -0.458 55.772 56.287 -0.095 0.000 0.916 365 K CB 1.273 33.777 32.500 0.006 0.000 1.041 365 K HN 0.654 nan 8.250 nan 0.000 0.455 366 W N 0.000 121.387 121.300 0.144 0.000 2.388 366 W HA 0.000 4.660 4.660 0.000 0.000 0.303 366 W CA 0.000 57.432 57.345 0.146 0.000 1.226 366 W CB 0.000 29.515 29.460 0.092 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535