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 2vvt_1_B DATA FIRST_RESID 3 DATA SEQUENCE NQEAIGLIDS GVGGLTVLKE ALKQLPNERL IYLGDTARCP YGPRPAEQVV DATA SEQUENCE QFTWEMADFL LKKRIKMLVI ACNTATAVAL EEIKAALPIP VVGVILPGAR DATA SEQUENCE AAVKVTKNNK IGVIGTLGTI KSASYEIAIK SKAPAIEVTS LACPKFVPIV DATA SEQUENCE ESNQYRSSVA KKIVAETLQA LQLKGLDTLI LGCTHYPLLR PVIQNVMGSH DATA SEQUENCE VTLIDSGAET VGEVSMLLDY FDIAHTPEAP TQPHEFYTTG SAKMFEEIAS DATA SEQUENCE SWLGIENLKA QQIHLG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.491 175.510 -0.032 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 3 N CB 0.000 38.506 38.487 0.032 0.000 1.341 4 Q N 0.485 120.245 119.800 -0.067 0.000 2.360 4 Q HA 0.148 4.489 4.340 0.001 0.000 0.202 4 Q C -0.119 175.947 176.000 0.111 0.000 0.915 4 Q CA 0.308 56.065 55.803 -0.077 0.000 0.943 4 Q CB 0.513 29.159 28.738 -0.153 0.000 1.064 4 Q HN 0.552 nan 8.270 nan 0.000 0.511 5 E N 1.066 121.314 120.200 0.080 0.000 2.409 5 E HA 0.300 4.651 4.350 0.001 0.000 0.257 5 E C -0.198 176.470 176.600 0.114 0.000 1.150 5 E CA -0.069 56.381 56.400 0.083 0.000 0.942 5 E CB 0.658 30.388 29.700 0.051 0.000 0.979 5 E HN 0.114 nan 8.360 nan 0.000 0.447 6 A N 1.772 124.646 122.820 0.090 0.000 2.332 6 A HA 0.369 4.690 4.320 0.001 0.000 0.258 6 A C 0.293 177.924 177.584 0.079 0.000 1.087 6 A CA -0.400 51.691 52.037 0.090 0.000 0.802 6 A CB 0.157 19.203 19.000 0.076 0.000 1.042 6 A HN 0.517 nan 8.150 nan 0.000 0.489 7 I N 1.408 122.025 120.570 0.078 0.000 2.395 7 I HA 0.376 4.546 4.170 0.001 0.000 0.289 7 I C 1.044 177.196 176.117 0.059 0.000 1.023 7 I CA -0.003 61.337 61.300 0.068 0.000 1.350 7 I CB 1.276 39.316 38.000 0.066 0.000 1.409 7 I HN 0.678 nan 8.210 nan 0.000 0.507 8 G N 6.615 115.446 108.800 0.051 0.000 2.367 8 G HA2 0.661 4.622 3.960 0.001 0.000 0.314 8 G HA3 0.661 4.622 3.960 0.001 0.000 0.314 8 G C -1.027 173.895 174.900 0.036 0.000 1.130 8 G CA -0.378 44.749 45.100 0.045 0.000 0.864 8 G HN 0.334 nan 8.290 nan 0.000 0.486 9 L N 1.826 123.064 121.223 0.026 0.000 2.385 9 L HA 0.578 4.919 4.340 0.001 0.000 0.273 9 L C 0.080 176.844 176.870 -0.176 0.000 0.990 9 L CA -0.710 54.124 54.840 -0.009 0.000 0.821 9 L CB 2.086 44.217 42.059 0.121 0.000 1.279 9 L HN 0.648 nan 8.230 nan 0.000 0.412 10 I N -1.395 119.078 120.570 -0.161 0.000 2.569 10 I HA 0.912 5.083 4.170 0.001 0.000 0.296 10 I C -1.233 174.764 176.117 -0.200 0.000 1.028 10 I CA -0.410 60.758 61.300 -0.218 0.000 1.082 10 I CB 2.167 40.111 38.000 -0.094 0.000 1.264 10 I HN 0.555 nan 8.210 nan 0.000 0.429 11 D N 2.191 122.441 120.400 -0.250 0.000 2.599 11 D HA 0.303 4.944 4.640 0.001 0.000 0.252 11 D C 0.579 176.745 176.300 -0.223 0.000 1.232 11 D CA -0.160 53.746 54.000 -0.156 0.000 0.819 11 D CB 2.321 43.104 40.800 -0.029 0.000 1.401 11 D HN 0.625 nan 8.370 nan 0.000 0.429 12 S N 0.004 115.468 115.700 -0.394 0.000 2.547 12 S HA 0.372 4.843 4.470 0.001 0.000 0.235 12 S C 1.048 175.489 174.600 -0.264 0.000 0.980 12 S CA 0.889 58.661 58.200 -0.714 0.000 0.941 12 S CB -0.189 62.300 63.200 -1.185 0.000 0.763 12 S HN 0.670 nan 8.310 nan 0.000 0.532 13 G N 0.064 108.838 108.800 -0.045 0.000 2.562 13 G HA2 0.351 4.312 3.960 0.001 0.000 0.190 13 G HA3 0.351 4.312 3.960 0.001 0.000 0.190 13 G C 0.033 175.092 174.900 0.264 0.000 1.196 13 G CA 0.010 45.170 45.100 0.100 0.000 0.986 13 G HN 0.263 nan 8.290 nan 0.000 0.512 14 V N 1.591 121.585 119.914 0.135 0.000 3.052 14 V HA 0.198 4.318 4.120 0.001 0.000 0.254 14 V C 2.860 178.844 176.094 -0.183 0.000 1.100 14 V CA 1.836 64.114 62.300 -0.036 0.000 1.112 14 V CB -0.156 31.480 31.823 -0.311 0.000 0.738 14 V HN 0.909 nan 8.190 nan 0.000 0.469 15 G N 1.254 109.928 108.800 -0.209 0.000 2.450 15 G HA2 -0.184 3.776 3.960 0.001 0.000 0.220 15 G HA3 -0.184 3.776 3.960 0.001 0.000 0.220 15 G C 1.555 176.337 174.900 -0.197 0.000 1.130 15 G CA 0.920 45.739 45.100 -0.469 0.000 0.760 15 G HN 0.593 nan 8.290 nan 0.000 0.557 16 G N 0.564 109.407 108.800 0.071 0.000 2.625 16 G HA2 -0.032 3.928 3.960 0.001 0.000 0.214 16 G HA3 -0.032 3.928 3.960 0.001 0.000 0.214 16 G C 1.555 176.592 174.900 0.227 0.000 1.132 16 G CA 0.144 45.373 45.100 0.214 0.000 0.782 16 G HN 0.454 nan 8.290 nan 0.000 0.538 17 L N 1.402 122.616 121.223 -0.014 0.000 2.450 17 L HA -0.080 4.261 4.340 0.001 0.000 0.224 17 L C 3.175 180.186 176.870 0.235 0.000 1.149 17 L CA 1.331 56.137 54.840 -0.056 0.000 0.816 17 L CB -0.718 41.208 42.059 -0.221 0.000 0.932 17 L HN 0.397 nan 8.230 nan 0.000 0.449 18 T N -3.605 111.023 114.554 0.123 0.000 2.788 18 T HA -0.118 4.233 4.350 0.001 0.000 0.268 18 T C 1.774 176.596 174.700 0.203 0.000 1.044 18 T CA 1.164 63.424 62.100 0.266 0.000 1.139 18 T CB -0.562 68.364 68.868 0.098 0.000 0.867 18 T HN 0.122 nan 8.240 nan 0.000 0.454 19 V N 1.537 121.543 119.914 0.153 0.000 2.323 19 V HA 0.025 4.146 4.120 0.001 0.000 0.244 19 V C 2.610 178.782 176.094 0.129 0.000 1.041 19 V CA 1.463 63.841 62.300 0.131 0.000 1.025 19 V CB -0.864 31.038 31.823 0.131 0.000 0.656 19 V HN 0.422 nan 8.190 nan 0.000 0.451 20 L N 0.116 121.436 121.223 0.162 0.000 2.079 20 L HA -0.222 4.119 4.340 0.001 0.000 0.210 20 L C 2.575 179.478 176.870 0.054 0.000 1.081 20 L CA 2.048 56.959 54.840 0.118 0.000 0.752 20 L CB -0.360 41.772 42.059 0.121 0.000 0.896 20 L HN 0.255 nan 8.230 nan 0.000 0.433 21 K N -0.593 119.851 120.400 0.074 0.000 2.097 21 K HA -0.204 4.117 4.320 0.001 0.000 0.206 21 K C 1.983 178.557 176.600 -0.044 0.000 1.049 21 K CA 1.433 57.696 56.287 -0.040 0.000 0.933 21 K CB 0.012 32.423 32.500 -0.149 0.000 0.717 21 K HN 0.335 nan 8.250 nan 0.000 0.442 22 E N 0.114 120.320 120.200 0.009 0.000 2.110 22 E HA -0.176 4.175 4.350 0.001 0.000 0.193 22 E C 1.883 178.482 176.600 -0.002 0.000 0.988 22 E CA 1.175 57.577 56.400 0.004 0.000 0.804 22 E CB -0.126 29.592 29.700 0.031 0.000 0.745 22 E HN 0.426 nan 8.360 nan 0.000 0.458 23 A N 1.040 123.863 122.820 0.006 0.000 1.930 23 A HA -0.089 4.231 4.320 0.001 0.000 0.217 23 A C 2.355 179.924 177.584 -0.025 0.000 1.175 23 A CA 0.764 52.800 52.037 -0.002 0.000 0.627 23 A CB -0.598 18.406 19.000 0.006 0.000 0.815 23 A HN 0.163 nan 8.150 nan 0.000 0.443 24 L N -0.584 120.611 121.223 -0.047 0.000 2.083 24 L HA -0.203 4.137 4.340 0.001 0.000 0.209 24 L C 2.602 179.453 176.870 -0.031 0.000 1.083 24 L CA 1.966 56.777 54.840 -0.048 0.000 0.752 24 L CB -0.374 41.647 42.059 -0.064 0.000 0.899 24 L HN 0.505 nan 8.230 nan 0.000 0.433 25 K N 0.052 120.429 120.400 -0.039 0.000 2.021 25 K HA -0.136 4.185 4.320 0.001 0.000 0.205 25 K C 2.060 178.649 176.600 -0.019 0.000 1.047 25 K CA 1.131 57.397 56.287 -0.036 0.000 0.943 25 K CB 0.062 32.533 32.500 -0.048 0.000 0.725 25 K HN 0.291 nan 8.250 nan 0.000 0.439 26 Q N -0.295 119.497 119.800 -0.013 0.000 2.354 26 Q HA 0.099 4.440 4.340 0.001 0.000 0.203 26 Q C 0.356 176.357 176.000 0.000 0.000 0.933 26 Q CA 0.502 56.302 55.803 -0.005 0.000 0.901 26 Q CB 0.598 29.335 28.738 -0.002 0.000 1.007 26 Q HN 0.266 nan 8.270 nan 0.000 0.495 27 L N 1.618 122.842 121.223 0.001 0.000 2.783 27 L HA 0.227 4.568 4.340 0.001 0.000 0.265 27 L C -1.842 175.032 176.870 0.007 0.000 1.398 27 L CA -0.976 53.868 54.840 0.008 0.000 0.802 27 L CB 1.043 43.110 42.059 0.013 0.000 1.126 27 L HN -0.047 nan 8.230 nan 0.000 0.529 28 P HA -0.084 nan 4.420 nan 0.000 0.226 28 P C 0.595 177.894 177.300 -0.002 0.000 1.153 28 P CA 1.005 64.112 63.100 0.012 0.000 0.777 28 P CB 0.289 31.994 31.700 0.008 0.000 0.794 29 N N -0.269 118.419 118.700 -0.019 0.000 2.457 29 N HA -0.017 4.723 4.740 0.001 0.000 0.180 29 N C 0.637 175.995 175.510 -0.254 0.000 1.050 29 N CA 0.725 53.729 53.050 -0.078 0.000 0.906 29 N CB -0.099 38.401 38.487 0.022 0.000 0.968 29 N HN 0.294 nan 8.380 nan 0.000 0.445 30 E N 0.970 121.104 120.200 -0.110 0.000 2.266 30 E HA 0.157 4.508 4.350 0.001 0.000 0.277 30 E C 0.044 176.640 176.600 -0.007 0.000 1.018 30 E CA -0.354 55.993 56.400 -0.089 0.000 0.840 30 E CB 1.921 31.634 29.700 0.021 0.000 1.082 30 E HN 0.083 nan 8.360 nan 0.000 0.395 31 R N 2.640 123.134 120.500 -0.011 0.000 2.410 31 R HA 0.426 4.766 4.340 0.001 0.000 0.288 31 R C -0.567 175.838 176.300 0.176 0.000 1.051 31 R CA -0.353 55.824 56.100 0.127 0.000 1.021 31 R CB 0.506 30.833 30.300 0.045 0.000 1.032 31 R HN 0.395 nan 8.270 nan 0.000 0.481 32 L N 5.348 126.746 121.223 0.291 0.000 2.354 32 L HA 0.569 4.909 4.340 0.001 0.000 0.269 32 L C -0.540 176.332 176.870 0.003 0.000 1.005 32 L CA -0.972 53.899 54.840 0.052 0.000 0.819 32 L CB 2.159 44.120 42.059 -0.163 0.000 1.311 32 L HN 0.573 nan 8.230 nan 0.000 0.423 33 I N 1.903 122.481 120.570 0.013 0.000 2.447 33 I HA 0.321 4.491 4.170 0.001 0.000 0.287 33 I C -1.403 174.770 176.117 0.093 0.000 1.023 33 I CA -0.602 60.716 61.300 0.029 0.000 1.083 33 I CB 2.100 40.172 38.000 0.119 0.000 1.245 33 I HN 0.452 nan 8.210 nan 0.000 0.434 34 Y N 7.361 127.627 120.300 -0.058 0.000 2.352 34 Y HA 0.689 5.239 4.550 0.001 0.000 0.339 34 Y C -1.450 174.558 175.900 0.180 0.000 0.992 34 Y CA -0.898 57.248 58.100 0.077 0.000 1.100 34 Y CB 1.690 40.249 38.460 0.164 0.000 1.192 34 Y HN 0.485 nan 8.280 nan 0.000 0.458 35 L N 5.885 126.933 121.223 -0.292 0.000 2.381 35 L HA 0.836 5.177 4.340 0.001 0.000 0.274 35 L C -0.780 175.854 176.870 -0.393 0.000 0.988 35 L CA -0.285 54.458 54.840 -0.162 0.000 0.824 35 L CB 1.762 43.785 42.059 -0.061 0.000 1.263 35 L HN 0.746 nan 8.230 nan 0.000 0.410 36 G N 2.092 110.840 108.800 -0.086 0.000 2.478 36 G HA2 0.348 4.309 3.960 0.001 0.000 0.317 36 G HA3 0.348 4.309 3.960 0.001 0.000 0.317 36 G C -0.886 174.016 174.900 0.003 0.000 1.259 36 G CA -0.388 44.741 45.100 0.048 0.000 0.933 36 G HN 0.596 nan 8.290 nan 0.000 0.478 37 D N 2.148 122.514 120.400 -0.058 0.000 2.994 37 D HA 0.136 4.777 4.640 0.001 0.000 0.240 37 D C 1.789 178.070 176.300 -0.032 0.000 1.195 37 D CA -0.185 53.777 54.000 -0.063 0.000 0.957 37 D CB 0.090 40.877 40.800 -0.021 0.000 1.105 37 D HN 0.213 nan 8.370 nan 0.000 0.477 38 T N -0.311 114.255 114.554 0.019 0.000 2.778 38 T HA -0.184 4.166 4.350 0.001 0.000 0.269 38 T C 1.847 176.563 174.700 0.026 0.000 1.050 38 T CA 1.405 63.534 62.100 0.049 0.000 1.137 38 T CB 0.006 68.938 68.868 0.107 0.000 0.860 38 T HN 0.435 nan 8.240 nan 0.000 0.468 39 A N 1.146 123.963 122.820 -0.004 0.000 2.067 39 A HA -0.016 4.305 4.320 0.001 0.000 0.219 39 A C 2.163 179.738 177.584 -0.015 0.000 1.158 39 A CA 1.019 53.048 52.037 -0.014 0.000 0.661 39 A CB -0.190 18.783 19.000 -0.045 0.000 0.801 39 A HN 0.442 nan 8.150 nan 0.000 0.452 40 R N -2.119 118.374 120.500 -0.011 0.000 2.508 40 R HA 0.173 4.514 4.340 0.001 0.000 0.300 40 R C -0.109 176.318 176.300 0.211 0.000 0.970 40 R CA -0.277 55.851 56.100 0.047 0.000 1.102 40 R CB 0.005 30.212 30.300 -0.154 0.000 1.246 40 R HN 0.407 nan 8.270 nan 0.000 0.539 41 C N 3.630 122.998 119.300 0.114 0.000 2.653 41 C HA 0.239 4.700 4.460 0.001 0.000 0.421 41 C C -1.614 173.441 174.990 0.109 0.000 1.334 41 C CA -1.255 57.813 59.018 0.084 0.000 1.885 41 C CB 0.096 27.846 27.740 0.016 0.000 2.645 41 C HN 0.310 nan 8.230 nan 0.000 0.601 42 P HA 0.251 nan 4.420 nan 0.000 0.284 42 P C -0.490 176.994 177.300 0.307 0.000 1.258 42 P CA -0.241 62.935 63.100 0.126 0.000 0.824 42 P CB 0.691 32.426 31.700 0.059 0.000 1.038 43 Y N 0.479 120.811 120.300 0.053 0.000 2.448 43 Y HA 0.075 4.625 4.550 0.001 0.000 0.289 43 Y C 2.633 178.544 175.900 0.019 0.000 1.114 43 Y CA 0.844 58.982 58.100 0.062 0.000 1.235 43 Y CB -1.513 36.986 38.460 0.065 0.000 1.045 43 Y HN 0.494 nan 8.280 nan 0.000 0.554 44 G N 1.859 110.750 108.800 0.152 0.000 2.574 44 G HA2 -0.266 3.694 3.960 0.001 0.000 0.220 44 G HA3 -0.266 3.694 3.960 0.001 0.000 0.220 44 G C -0.592 174.339 174.900 0.051 0.000 1.173 44 G CA 1.159 46.300 45.100 0.069 0.000 0.772 44 G HN 0.320 nan 8.290 nan 0.000 0.585 45 P HA 0.147 nan 4.420 nan 0.000 0.255 45 P C 0.468 177.779 177.300 0.018 0.000 1.248 45 P CA -0.087 63.032 63.100 0.031 0.000 0.807 45 P CB 0.301 32.021 31.700 0.033 0.000 1.150 46 R N 1.104 121.614 120.500 0.016 0.000 2.531 46 R HA 0.372 4.713 4.340 0.001 0.000 0.273 46 R C -2.113 174.145 176.300 -0.070 0.000 1.070 46 R CA -1.786 54.293 56.100 -0.034 0.000 1.112 46 R CB -0.650 29.606 30.300 -0.074 0.000 1.049 46 R HN 0.042 nan 8.270 nan 0.000 0.508 47 P HA -0.006 nan 4.420 nan 0.000 0.269 47 P C 0.053 177.274 177.300 -0.132 0.000 1.209 47 P CA 0.113 63.155 63.100 -0.097 0.000 0.776 47 P CB 0.716 32.358 31.700 -0.097 0.000 0.876 48 A N 2.956 125.718 122.820 -0.097 0.000 1.915 48 A HA -0.295 4.026 4.320 0.001 0.000 0.220 48 A C 1.889 179.392 177.584 -0.134 0.000 1.198 48 A CA 2.106 54.084 52.037 -0.099 0.000 0.647 48 A CB -1.206 17.757 19.000 -0.062 0.000 0.825 48 A HN 0.584 nan 8.150 nan 0.000 0.456 49 E N -0.765 119.358 120.200 -0.128 0.000 2.110 49 E HA -0.188 4.162 4.350 0.001 0.000 0.193 49 E C 2.161 178.628 176.600 -0.221 0.000 0.988 49 E CA 1.429 57.753 56.400 -0.128 0.000 0.804 49 E CB -0.280 29.362 29.700 -0.097 0.000 0.745 49 E HN 0.815 nan 8.360 nan 0.000 0.458 50 Q N 0.228 119.831 119.800 -0.329 0.000 2.079 50 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 50 Q C 2.065 177.522 176.000 -0.904 0.000 0.974 50 Q CA 1.275 56.698 55.803 -0.633 0.000 0.840 50 Q CB 0.146 28.511 28.738 -0.621 0.000 0.898 50 Q HN 0.183 nan 8.270 nan 0.000 0.430 51 V N 0.180 119.727 119.914 -0.612 0.000 2.407 51 V HA -0.245 3.876 4.120 0.001 0.000 0.248 51 V C 2.306 178.221 176.094 -0.298 0.000 1.055 51 V CA 1.427 63.401 62.300 -0.544 0.000 1.049 51 V CB -0.448 31.185 31.823 -0.317 0.000 0.662 51 V HN 0.248 nan 8.190 nan 0.000 0.455 52 V N -0.086 119.714 119.914 -0.190 0.000 2.295 52 V HA -0.357 3.764 4.120 0.001 0.000 0.246 52 V C 2.453 178.587 176.094 0.066 0.000 1.049 52 V CA 2.474 64.743 62.300 -0.052 0.000 1.024 52 V CB -0.729 31.100 31.823 0.010 0.000 0.648 52 V HN 0.650 nan 8.190 nan 0.000 0.447 53 Q N -0.603 119.189 119.800 -0.012 0.000 2.050 53 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 53 Q C 2.255 178.400 176.000 0.240 0.000 0.980 53 Q CA 2.024 57.888 55.803 0.101 0.000 0.840 53 Q CB -0.157 28.560 28.738 -0.034 0.000 0.898 53 Q HN 0.539 nan 8.270 nan 0.000 0.424 54 F N 0.797 120.729 119.950 -0.030 0.000 2.134 54 F HA -0.114 4.413 4.527 0.001 0.000 0.299 54 F C 2.545 178.376 175.800 0.051 0.000 1.097 54 F CA 1.504 59.483 58.000 -0.035 0.000 1.264 54 F CB -1.253 37.618 39.000 -0.215 0.000 1.001 54 F HN 0.109 nan 8.300 nan 0.000 0.479 55 T N -1.294 113.389 114.554 0.216 0.000 2.788 55 T HA -0.243 4.108 4.350 0.001 0.000 0.268 55 T C 1.854 176.600 174.700 0.077 0.000 1.044 55 T CA 1.328 63.500 62.100 0.120 0.000 1.139 55 T CB -0.688 68.180 68.868 0.000 0.000 0.867 55 T HN 0.328 nan 8.240 nan 0.000 0.454 56 W N 1.709 123.049 121.300 0.067 0.000 2.358 56 W HA -0.075 4.585 4.660 0.001 0.000 0.303 56 W C 2.457 179.012 176.519 0.061 0.000 1.208 56 W CA 0.677 58.052 57.345 0.049 0.000 1.274 56 W CB -0.056 29.422 29.460 0.030 0.000 1.138 56 W HN 0.366 nan 8.180 nan 0.000 0.515 57 E N -0.350 120.055 120.200 0.342 0.000 2.085 57 E HA -0.278 4.073 4.350 0.001 0.000 0.194 57 E C 2.114 178.820 176.600 0.177 0.000 0.994 57 E CA 1.655 58.184 56.400 0.215 0.000 0.801 57 E CB -0.461 29.322 29.700 0.139 0.000 0.743 57 E HN 0.354 nan 8.360 nan 0.000 0.453 58 M N 0.270 119.955 119.600 0.142 0.000 2.117 58 M HA -0.136 4.344 4.480 0.001 0.000 0.262 58 M C 2.565 178.949 176.300 0.140 0.000 1.065 58 M CA 1.355 56.714 55.300 0.098 0.000 1.114 58 M CB -0.306 32.324 32.600 0.051 0.000 1.361 58 M HN 0.135 nan 8.290 nan 0.000 0.408 59 A N 0.476 123.368 122.820 0.119 0.000 1.902 59 A HA -0.188 4.132 4.320 0.001 0.000 0.217 59 A C 1.740 179.422 177.584 0.164 0.000 1.181 59 A CA 1.976 54.067 52.037 0.091 0.000 0.623 59 A CB -0.724 18.260 19.000 -0.027 0.000 0.818 59 A HN 0.386 nan 8.150 nan 0.000 0.443 60 D N -1.172 119.378 120.400 0.250 0.000 2.144 60 D HA -0.129 4.512 4.640 0.001 0.000 0.199 60 D C 1.614 177.997 176.300 0.138 0.000 0.984 60 D CA 1.164 55.287 54.000 0.206 0.000 0.834 60 D CB -0.424 40.503 40.800 0.211 0.000 0.955 60 D HN 0.495 nan 8.370 nan 0.000 0.465 61 F N 1.178 121.135 119.950 0.012 0.000 2.134 61 F HA -0.125 4.403 4.527 0.001 0.000 0.299 61 F C 2.118 177.868 175.800 -0.084 0.000 1.097 61 F CA 1.181 59.149 58.000 -0.054 0.000 1.264 61 F CB -0.085 38.863 39.000 -0.088 0.000 1.001 61 F HN -0.114 nan 8.300 nan 0.000 0.479 62 L N -0.388 120.864 121.223 0.049 0.000 2.240 62 L HA -0.153 4.188 4.340 0.001 0.000 0.211 62 L C 2.372 179.190 176.870 -0.088 0.000 1.106 62 L CA 0.565 55.367 54.840 -0.062 0.000 0.793 62 L CB -0.629 41.457 42.059 0.045 0.000 0.927 62 L HN 0.246 nan 8.230 nan 0.000 0.446 63 L N 0.100 121.303 121.223 -0.034 0.000 2.079 63 L HA -0.248 4.092 4.340 0.001 0.000 0.210 63 L C 2.426 179.255 176.870 -0.069 0.000 1.081 63 L CA 1.513 56.340 54.840 -0.023 0.000 0.752 63 L CB -0.325 41.752 42.059 0.030 0.000 0.896 63 L HN 0.228 nan 8.230 nan 0.000 0.433 64 K N -0.114 120.207 120.400 -0.132 0.000 2.362 64 K HA -0.132 4.188 4.320 0.001 0.000 0.200 64 K C 1.400 177.891 176.600 -0.181 0.000 1.046 64 K CA 0.858 57.048 56.287 -0.163 0.000 0.952 64 K CB -0.010 32.352 32.500 -0.230 0.000 0.753 64 K HN 0.259 nan 8.250 nan 0.000 0.466 65 K N 0.547 120.825 120.400 -0.204 0.000 2.437 65 K HA 0.172 4.492 4.320 0.001 0.000 0.198 65 K C -0.354 176.206 176.600 -0.067 0.000 1.024 65 K CA -0.061 56.134 56.287 -0.154 0.000 1.148 65 K CB 0.358 32.741 32.500 -0.196 0.000 0.860 65 K HN 0.052 nan 8.250 nan 0.000 0.515 66 R N 0.716 121.185 120.500 -0.053 0.000 3.776 66 R HA -0.152 4.189 4.340 0.001 0.000 0.312 66 R C 0.190 176.489 176.300 -0.001 0.000 1.181 66 R CA 0.583 56.670 56.100 -0.021 0.000 0.836 66 R CB -2.479 27.812 30.300 -0.015 0.000 1.324 66 R HN 0.415 nan 8.270 nan 0.000 0.501 67 I N -0.826 119.744 120.570 -0.000 0.000 2.813 67 I HA -0.041 4.130 4.170 0.001 0.000 0.287 67 I C 1.514 177.648 176.117 0.028 0.000 1.196 67 I CA 0.332 61.645 61.300 0.022 0.000 1.421 67 I CB 0.629 38.643 38.000 0.023 0.000 1.365 67 I HN 0.172 nan 8.210 nan 0.000 0.591 68 K N 5.003 125.430 120.400 0.045 0.000 2.361 68 K HA 0.339 4.660 4.320 0.001 0.000 0.194 68 K C 0.197 176.834 176.600 0.062 0.000 1.032 68 K CA 0.082 56.399 56.287 0.051 0.000 1.048 68 K CB 0.509 33.050 32.500 0.067 0.000 0.842 68 K HN 0.840 nan 8.250 nan 0.000 0.526 69 M N 1.082 120.719 119.600 0.062 0.000 2.426 69 M HA 0.288 4.769 4.480 0.001 0.000 0.289 69 M C -2.389 173.941 176.300 0.051 0.000 1.168 69 M CA -1.037 54.306 55.300 0.072 0.000 0.933 69 M CB 2.136 34.804 32.600 0.113 0.000 1.750 69 M HN 0.091 nan 8.290 nan 0.000 0.494 70 L N 4.682 125.927 121.223 0.038 0.000 2.333 70 L HA 0.771 5.112 4.340 0.001 0.000 0.280 70 L C -1.740 175.140 176.870 0.015 0.000 1.004 70 L CA -0.428 54.422 54.840 0.017 0.000 0.820 70 L CB 2.044 44.098 42.059 -0.010 0.000 1.247 70 L HN 0.520 nan 8.230 nan 0.000 0.416 71 V N 6.659 126.583 119.914 0.016 0.000 2.384 71 V HA 0.403 4.524 4.120 0.001 0.000 0.287 71 V C 0.267 176.358 176.094 -0.005 0.000 1.020 71 V CA -0.453 61.856 62.300 0.015 0.000 0.850 71 V CB 1.422 33.267 31.823 0.037 0.000 0.987 71 V HN 0.589 nan 8.190 nan 0.000 0.436 72 I N 4.489 125.047 120.570 -0.019 0.000 2.278 72 I HA 0.229 4.399 4.170 0.001 0.000 0.296 72 I C 1.478 177.591 176.117 -0.007 0.000 1.121 72 I CA -0.053 61.230 61.300 -0.029 0.000 1.267 72 I CB 1.040 39.010 38.000 -0.050 0.000 1.447 72 I HN 0.748 nan 8.210 nan 0.000 0.509 73 A N 4.846 127.668 122.820 0.004 0.000 2.067 73 A HA -0.089 4.232 4.320 0.001 0.000 0.217 73 A C 1.212 178.815 177.584 0.031 0.000 1.156 73 A CA 0.272 52.333 52.037 0.040 0.000 0.683 73 A CB -0.154 18.902 19.000 0.093 0.000 0.808 73 A HN 0.715 nan 8.150 nan 0.000 0.455 74 C N 0.890 120.195 119.300 0.009 0.000 2.499 74 C HA 0.361 4.822 4.460 0.001 0.000 0.386 74 C C 1.409 176.405 174.990 0.011 0.000 1.293 74 C CA -0.624 58.396 59.018 0.003 0.000 1.884 74 C CB -1.113 26.617 27.740 -0.017 0.000 2.509 74 C HN 0.635 nan 8.230 nan 0.000 0.566 75 N N 2.136 120.840 118.700 0.007 0.000 2.188 75 N HA -0.084 4.657 4.740 0.001 0.000 0.184 75 N C 1.715 177.239 175.510 0.024 0.000 1.018 75 N CA 1.768 54.828 53.050 0.018 0.000 0.858 75 N CB -0.068 38.442 38.487 0.037 0.000 0.989 75 N HN 0.772 nan 8.380 nan 0.000 0.426 76 T N 0.010 114.586 114.554 0.037 0.000 2.777 76 T HA -0.020 4.330 4.350 0.001 0.000 0.266 76 T C 1.987 176.737 174.700 0.084 0.000 1.040 76 T CA 1.203 63.343 62.100 0.068 0.000 1.141 76 T CB -0.380 68.551 68.868 0.106 0.000 0.868 76 T HN 0.325 nan 8.240 nan 0.000 0.444 77 A N 1.323 124.219 122.820 0.126 0.000 1.898 77 A HA -0.099 4.222 4.320 0.001 0.000 0.216 77 A C 2.552 180.140 177.584 0.006 0.000 1.181 77 A CA 1.946 54.047 52.037 0.107 0.000 0.620 77 A CB -1.262 17.842 19.000 0.174 0.000 0.819 77 A HN 0.443 nan 8.150 nan 0.000 0.442 78 T N 0.453 115.000 114.554 -0.012 0.000 2.720 78 T HA -0.088 4.262 4.350 0.001 0.000 0.268 78 T C 2.177 176.835 174.700 -0.069 0.000 1.037 78 T CA 1.627 63.694 62.100 -0.054 0.000 1.144 78 T CB -0.472 68.359 68.868 -0.060 0.000 0.864 78 T HN 0.613 nan 8.240 nan 0.000 0.444 79 A N 0.908 123.696 122.820 -0.053 0.000 1.978 79 A HA -0.062 4.259 4.320 0.001 0.000 0.220 79 A C 2.493 180.045 177.584 -0.054 0.000 1.170 79 A CA 2.046 54.047 52.037 -0.060 0.000 0.636 79 A CB -0.598 18.388 19.000 -0.023 0.000 0.810 79 A HN 0.559 nan 8.150 nan 0.000 0.448 80 V N -5.650 114.235 119.914 -0.048 0.000 3.484 80 V HA 0.623 4.743 4.120 0.001 0.000 0.252 80 V C 1.862 177.918 176.094 -0.063 0.000 1.282 80 V CA 0.938 63.207 62.300 -0.051 0.000 1.104 80 V CB -0.110 31.683 31.823 -0.050 0.000 0.868 80 V HN 0.430 nan 8.190 nan 0.000 0.457 81 A N 0.061 122.829 122.820 -0.088 0.000 2.229 81 A HA 0.380 4.701 4.320 0.001 0.000 0.211 81 A C 1.755 179.231 177.584 -0.181 0.000 1.193 81 A CA 0.791 52.741 52.037 -0.146 0.000 0.879 81 A CB 0.041 18.927 19.000 -0.189 0.000 0.911 81 A HN 0.424 nan 8.150 nan 0.000 0.492 82 L N 0.782 121.925 121.223 -0.133 0.000 1.989 82 L HA -0.178 4.163 4.340 0.001 0.000 0.211 82 L C 2.049 178.852 176.870 -0.112 0.000 1.071 82 L CA 2.594 57.357 54.840 -0.130 0.000 0.749 82 L CB -0.653 41.348 42.059 -0.096 0.000 0.890 82 L HN 0.519 nan 8.230 nan 0.000 0.431 83 E N -0.539 119.616 120.200 -0.075 0.000 2.085 83 E HA -0.283 4.067 4.350 0.001 0.000 0.194 83 E C 1.985 178.569 176.600 -0.026 0.000 0.994 83 E CA 1.568 57.942 56.400 -0.043 0.000 0.801 83 E CB -0.196 29.487 29.700 -0.027 0.000 0.743 83 E HN 0.802 nan 8.360 nan 0.000 0.453 84 E N 0.837 121.026 120.200 -0.018 0.000 2.107 84 E HA -0.145 4.206 4.350 0.001 0.000 0.191 84 E C 2.099 178.733 176.600 0.058 0.000 0.982 84 E CA 0.795 57.237 56.400 0.069 0.000 0.809 84 E CB -0.245 29.549 29.700 0.157 0.000 0.756 84 E HN 0.263 nan 8.360 nan 0.000 0.459 85 I N 1.477 121.909 120.570 -0.230 0.000 2.252 85 I HA -0.205 3.965 4.170 0.001 0.000 0.245 85 I C 2.813 178.841 176.117 -0.149 0.000 1.102 85 I CA 1.244 62.269 61.300 -0.458 0.000 1.385 85 I CB -0.299 37.239 38.000 -0.771 0.000 1.064 85 I HN 0.117 nan 8.210 nan 0.000 0.414 86 K N 1.622 121.958 120.400 -0.106 0.000 2.063 86 K HA -0.208 4.113 4.320 0.001 0.000 0.208 86 K C 2.173 178.770 176.600 -0.004 0.000 1.048 86 K CA 1.669 57.927 56.287 -0.049 0.000 0.928 86 K CB -0.112 32.363 32.500 -0.042 0.000 0.713 86 K HN 0.288 nan 8.250 nan 0.000 0.442 87 A N 0.597 123.429 122.820 0.020 0.000 1.969 87 A HA -0.034 4.287 4.320 0.001 0.000 0.218 87 A C 2.191 179.817 177.584 0.070 0.000 1.169 87 A CA 1.719 53.781 52.037 0.040 0.000 0.635 87 A CB -0.503 18.526 19.000 0.049 0.000 0.810 87 A HN 0.495 nan 8.150 nan 0.000 0.445 88 A N -0.908 121.992 122.820 0.134 0.000 1.984 88 A HA 0.409 4.730 4.320 0.001 0.000 0.214 88 A C 1.035 178.709 177.584 0.150 0.000 1.173 88 A CA 0.076 52.224 52.037 0.186 0.000 0.673 88 A CB -0.183 19.056 19.000 0.398 0.000 0.830 88 A HN 0.389 nan 8.150 nan 0.000 0.453 89 L N 0.496 121.794 121.223 0.124 0.000 2.418 89 L HA 0.235 4.576 4.340 0.001 0.000 0.265 89 L C -1.413 175.477 176.870 0.032 0.000 1.143 89 L CA -1.427 53.466 54.840 0.088 0.000 0.809 89 L CB 0.811 42.905 42.059 0.059 0.000 1.124 89 L HN 0.158 nan 8.230 nan 0.000 0.456 90 P HA 0.141 nan 4.420 nan 0.000 0.257 90 P C -0.421 176.864 177.300 -0.025 0.000 1.325 90 P CA 0.405 63.502 63.100 -0.005 0.000 0.850 90 P CB -0.016 31.685 31.700 0.002 0.000 1.324 91 I N -4.149 116.407 120.570 -0.023 0.000 2.934 91 I HA 0.661 4.831 4.170 0.001 0.000 0.306 91 I C -2.998 173.088 176.117 -0.051 0.000 1.110 91 I CA -3.586 57.693 61.300 -0.035 0.000 1.019 91 I CB 1.690 39.689 38.000 -0.002 0.000 1.227 91 I HN -0.423 nan 8.210 nan 0.000 0.434 92 P HA 0.216 nan 4.420 nan 0.000 0.268 92 P C -0.897 176.420 177.300 0.027 0.000 1.205 92 P CA -0.110 62.966 63.100 -0.039 0.000 0.771 92 P CB 0.867 32.596 31.700 0.048 0.000 0.858 93 V N 3.644 123.572 119.914 0.024 0.000 2.577 93 V HA 0.386 4.507 4.120 0.001 0.000 0.303 93 V C -0.097 176.010 176.094 0.022 0.000 1.042 93 V CA -0.600 61.703 62.300 0.006 0.000 0.872 93 V CB 2.335 34.133 31.823 -0.042 0.000 0.998 93 V HN 0.227 nan 8.190 nan 0.000 0.423 94 V N 3.118 123.045 119.914 0.022 0.000 2.735 94 V HA 0.902 5.023 4.120 0.001 0.000 0.310 94 V C 0.582 176.671 176.094 -0.008 0.000 1.061 94 V CA -0.143 62.167 62.300 0.017 0.000 0.913 94 V CB 2.070 33.917 31.823 0.040 0.000 1.005 94 V HN 0.971 nan 8.190 nan 0.000 0.428 95 G N 1.110 109.897 108.800 -0.023 0.000 2.667 95 G HA2 0.554 4.514 3.960 0.001 0.000 0.310 95 G HA3 0.554 4.514 3.960 0.001 0.000 0.310 95 G C 0.472 175.357 174.900 -0.024 0.000 1.259 95 G CA 0.066 45.146 45.100 -0.033 0.000 1.019 95 G HN 0.994 nan 8.290 nan 0.000 0.496 96 V N -1.865 118.036 119.914 -0.023 0.000 3.621 96 V HA 0.349 4.470 4.120 0.001 0.000 0.285 96 V C 1.721 177.815 176.094 -0.000 0.000 1.346 96 V CA 0.274 62.576 62.300 0.004 0.000 1.104 96 V CB -0.734 31.105 31.823 0.028 0.000 0.913 96 V HN 0.589 nan 8.190 nan 0.000 0.432 97 I N -0.142 120.372 120.570 -0.093 0.000 2.512 97 I HA 0.014 4.185 4.170 0.001 0.000 0.247 97 I C 2.362 178.362 176.117 -0.195 0.000 1.094 97 I CA 1.079 62.218 61.300 -0.269 0.000 1.427 97 I CB -0.027 37.635 38.000 -0.563 0.000 1.149 97 I HN 0.218 nan 8.210 nan 0.000 0.438 98 L N 0.967 122.103 121.223 -0.146 0.000 2.042 98 L HA -0.149 4.192 4.340 0.001 0.000 0.210 98 L C -0.431 176.429 176.870 -0.017 0.000 1.076 98 L CA 1.637 56.429 54.840 -0.080 0.000 0.749 98 L CB -2.015 40.004 42.059 -0.067 0.000 0.893 98 L HN 0.198 nan 8.230 nan 0.000 0.432 99 P HA -0.120 nan 4.420 nan 0.000 0.217 99 P C 1.593 178.923 177.300 0.049 0.000 1.150 99 P CA 1.633 64.742 63.100 0.016 0.000 0.832 99 P CB -0.156 31.553 31.700 0.014 0.000 0.787 100 G N 0.153 109.010 108.800 0.093 0.000 2.402 100 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 100 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 100 G C 1.662 176.658 174.900 0.160 0.000 1.162 100 G CA 0.872 46.060 45.100 0.148 0.000 0.777 100 G HN 0.298 nan 8.290 nan 0.000 0.539 101 A N 0.878 123.811 122.820 0.190 0.000 1.883 101 A HA -0.049 4.272 4.320 0.001 0.000 0.217 101 A C 2.438 180.070 177.584 0.080 0.000 1.186 101 A CA 1.718 53.851 52.037 0.159 0.000 0.624 101 A CB -0.420 18.647 19.000 0.110 0.000 0.822 101 A HN 0.347 nan 8.150 nan 0.000 0.444 102 R N -0.775 119.755 120.500 0.049 0.000 2.092 102 R HA -0.045 4.295 4.340 0.001 0.000 0.231 102 R C 2.479 178.796 176.300 0.028 0.000 1.119 102 R CA 1.108 57.224 56.100 0.027 0.000 0.970 102 R CB -0.420 29.885 30.300 0.008 0.000 0.864 102 R HN 0.527 nan 8.270 nan 0.000 0.440 103 A N 1.143 123.984 122.820 0.035 0.000 1.898 103 A HA -0.090 4.231 4.320 0.001 0.000 0.216 103 A C 2.336 179.939 177.584 0.031 0.000 1.181 103 A CA 1.618 53.673 52.037 0.030 0.000 0.620 103 A CB -0.527 18.493 19.000 0.033 0.000 0.819 103 A HN 0.389 nan 8.150 nan 0.000 0.442 104 A N -0.564 122.281 122.820 0.042 0.000 1.898 104 A HA 0.022 4.343 4.320 0.001 0.000 0.216 104 A C 2.199 179.801 177.584 0.030 0.000 1.181 104 A CA 1.678 53.736 52.037 0.035 0.000 0.620 104 A CB -0.886 18.139 19.000 0.042 0.000 0.819 104 A HN 0.374 nan 8.150 nan 0.000 0.442 105 V N 0.375 120.308 119.914 0.032 0.000 2.407 105 V HA -0.280 3.840 4.120 0.001 0.000 0.248 105 V C 2.545 178.650 176.094 0.019 0.000 1.055 105 V CA 2.419 64.734 62.300 0.025 0.000 1.049 105 V CB -0.644 31.193 31.823 0.024 0.000 0.662 105 V HN 0.726 nan 8.190 nan 0.000 0.455 106 K N 0.405 120.815 120.400 0.017 0.000 2.057 106 K HA -0.146 4.175 4.320 0.001 0.000 0.206 106 K C 2.007 178.615 176.600 0.014 0.000 1.050 106 K CA 1.937 58.232 56.287 0.013 0.000 0.935 106 K CB -0.059 32.447 32.500 0.011 0.000 0.715 106 K HN 0.488 nan 8.250 nan 0.000 0.439 107 V N -1.455 118.469 119.914 0.016 0.000 3.052 107 V HA 0.050 4.171 4.120 0.001 0.000 0.254 107 V C 1.122 177.226 176.094 0.017 0.000 1.100 107 V CA 0.634 62.944 62.300 0.016 0.000 1.112 107 V CB -0.241 31.591 31.823 0.015 0.000 0.738 107 V HN 0.209 nan 8.190 nan 0.000 0.469 108 T N 0.995 115.560 114.554 0.018 0.000 2.928 108 T HA 0.179 4.529 4.350 0.001 0.000 0.305 108 T C 0.861 175.573 174.700 0.019 0.000 1.035 108 T CA 0.191 62.302 62.100 0.019 0.000 1.145 108 T CB 0.564 69.444 68.868 0.020 0.000 0.963 108 T HN 0.466 nan 8.240 nan 0.000 0.545 109 K N 2.831 123.244 120.400 0.022 0.000 2.387 109 K HA 0.074 4.395 4.320 0.001 0.000 0.197 109 K C 1.482 178.094 176.600 0.020 0.000 1.127 109 K CA 0.289 56.587 56.287 0.020 0.000 0.950 109 K CB 0.131 32.643 32.500 0.021 0.000 1.017 109 K HN 0.712 nan 8.250 nan 0.000 0.519 110 N N 0.937 119.651 118.700 0.023 0.000 2.280 110 N HA -0.042 4.699 4.740 0.001 0.000 0.192 110 N C -0.264 175.258 175.510 0.020 0.000 1.109 110 N CA 0.104 53.167 53.050 0.022 0.000 0.855 110 N CB -0.162 38.341 38.487 0.027 0.000 0.974 110 N HN -0.101 nan 8.380 nan 0.000 0.482 111 N N -0.068 118.644 118.700 0.019 0.000 2.747 111 N HA -0.176 4.565 4.740 0.001 0.000 0.249 111 N C -1.283 174.237 175.510 0.018 0.000 1.107 111 N CA 0.774 53.834 53.050 0.018 0.000 0.707 111 N CB -1.382 37.114 38.487 0.015 0.000 1.054 111 N HN 0.618 nan 8.380 nan 0.000 0.555 112 K N 0.525 120.937 120.400 0.020 0.000 2.559 112 K HA 0.531 4.851 4.320 0.001 0.000 0.249 112 K C -0.268 176.341 176.600 0.016 0.000 0.958 112 K CA -0.244 56.054 56.287 0.018 0.000 0.901 112 K CB 1.575 34.088 32.500 0.022 0.000 1.124 112 K HN 0.082 nan 8.250 nan 0.000 0.437 113 I N 1.577 122.154 120.570 0.011 0.000 2.465 113 I HA 0.419 4.589 4.170 0.001 0.000 0.291 113 I C 0.363 176.475 176.117 -0.008 0.000 1.014 113 I CA -0.815 60.487 61.300 0.003 0.000 1.093 113 I CB 2.170 40.176 38.000 0.010 0.000 1.267 113 I HN 0.613 nan 8.210 nan 0.000 0.431 114 G N 4.036 112.822 108.800 -0.022 0.000 2.489 114 G HA2 0.663 4.623 3.960 0.001 0.000 0.327 114 G HA3 0.663 4.623 3.960 0.001 0.000 0.327 114 G C -1.601 173.248 174.900 -0.085 0.000 1.189 114 G CA -0.567 44.508 45.100 -0.040 0.000 0.962 114 G HN 0.399 nan 8.290 nan 0.000 0.486 115 V N 1.352 121.192 119.914 -0.124 0.000 2.760 115 V HA 0.718 4.839 4.120 0.001 0.000 0.309 115 V C -0.685 175.319 176.094 -0.149 0.000 1.077 115 V CA -0.915 61.241 62.300 -0.240 0.000 0.910 115 V CB 1.606 33.097 31.823 -0.554 0.000 1.008 115 V HN 0.823 nan 8.190 nan 0.000 0.424 116 I N 3.984 124.506 120.570 -0.079 0.000 2.603 116 I HA 1.099 5.269 4.170 0.001 0.000 0.300 116 I C 0.137 176.342 176.117 0.146 0.000 1.017 116 I CA -0.350 60.972 61.300 0.038 0.000 1.098 116 I CB 1.997 40.047 38.000 0.085 0.000 1.279 116 I HN 0.871 nan 8.210 nan 0.000 0.437 117 G N 2.233 111.126 108.800 0.155 0.000 2.428 117 G HA2 0.450 4.411 3.960 0.001 0.000 0.304 117 G HA3 0.450 4.411 3.960 0.001 0.000 0.304 117 G C -0.739 174.208 174.900 0.079 0.000 1.303 117 G CA -0.178 44.973 45.100 0.086 0.000 0.825 117 G HN 0.899 nan 8.290 nan 0.000 0.484 118 T N -0.778 113.790 114.554 0.023 0.000 2.802 118 T HA 0.326 4.677 4.350 0.001 0.000 0.305 118 T C 1.856 176.565 174.700 0.014 0.000 1.053 118 T CA -0.013 62.100 62.100 0.021 0.000 1.058 118 T CB 0.709 69.580 68.868 0.005 0.000 0.988 118 T HN 0.477 nan 8.240 nan 0.000 0.539 119 L N 1.435 122.661 121.223 0.005 0.000 2.021 119 L HA -0.064 4.277 4.340 0.001 0.000 0.215 119 L C 3.064 179.941 176.870 0.010 0.000 1.074 119 L CA 1.938 56.779 54.840 0.002 0.000 0.760 119 L CB -1.306 40.752 42.059 -0.001 0.000 0.889 119 L HN 1.019 nan 8.230 nan 0.000 0.433 120 G N -1.147 107.662 108.800 0.016 0.000 2.446 120 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 120 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 120 G C 1.561 176.476 174.900 0.025 0.000 1.168 120 G CA 1.340 46.450 45.100 0.016 0.000 0.771 120 G HN 0.304 nan 8.290 nan 0.000 0.551 121 T N 1.523 116.101 114.554 0.040 0.000 2.708 121 T HA -0.082 4.269 4.350 0.001 0.000 0.266 121 T C 2.352 177.106 174.700 0.090 0.000 1.037 121 T CA 1.012 63.155 62.100 0.072 0.000 1.146 121 T CB -0.089 68.838 68.868 0.098 0.000 0.865 121 T HN 0.083 nan 8.240 nan 0.000 0.435 122 I N 1.301 121.910 120.570 0.065 0.000 2.286 122 I HA -0.043 4.127 4.170 0.001 0.000 0.245 122 I C 2.382 178.523 176.117 0.040 0.000 1.104 122 I CA 1.247 62.581 61.300 0.058 0.000 1.397 122 I CB -1.072 36.941 38.000 0.022 0.000 1.072 122 I HN 0.269 nan 8.210 nan 0.000 0.417 123 K N 1.436 121.850 120.400 0.023 0.000 2.103 123 K HA -0.191 4.130 4.320 0.001 0.000 0.207 123 K C 2.267 178.874 176.600 0.013 0.000 1.048 123 K CA 1.887 58.182 56.287 0.012 0.000 0.930 123 K CB -0.003 32.499 32.500 0.003 0.000 0.716 123 K HN 0.368 nan 8.250 nan 0.000 0.444 124 S N 0.012 115.721 115.700 0.016 0.000 2.442 124 S HA -0.068 4.402 4.470 0.001 0.000 0.236 124 S C 1.316 175.923 174.600 0.011 0.000 1.007 124 S CA 0.970 59.173 58.200 0.006 0.000 0.965 124 S CB -0.411 62.788 63.200 -0.003 0.000 0.773 124 S HN 0.524 nan 8.310 nan 0.000 0.504 125 A N 0.088 122.928 122.820 0.033 0.000 2.816 125 A HA -0.229 4.091 4.320 0.001 0.000 0.270 125 A C 1.734 179.340 177.584 0.037 0.000 1.413 125 A CA 1.167 53.231 52.037 0.044 0.000 0.866 125 A CB -2.751 16.264 19.000 0.026 0.000 1.032 125 A HN 0.676 nan 8.150 nan 0.000 0.642 126 S N -1.923 113.781 115.700 0.007 0.000 2.383 126 S HA -0.170 4.301 4.470 0.001 0.000 0.229 126 S C 1.511 176.056 174.600 -0.092 0.000 1.030 126 S CA 1.834 59.988 58.200 -0.077 0.000 1.002 126 S CB -0.410 62.687 63.200 -0.171 0.000 0.829 126 S HN 0.762 nan 8.310 nan 0.000 0.467 127 Y N 1.536 121.834 120.300 -0.004 0.000 2.163 127 Y HA -0.091 4.459 4.550 0.001 0.000 0.288 127 Y C 2.693 178.593 175.900 0.000 0.000 1.136 127 Y CA 1.456 59.556 58.100 -0.001 0.000 1.147 127 Y CB -0.227 38.234 38.460 0.002 0.000 0.987 127 Y HN 0.286 nan 8.280 nan 0.000 0.509 128 E N 0.583 120.881 120.200 0.164 0.000 2.077 128 E HA -0.217 4.134 4.350 0.001 0.000 0.193 128 E C 2.003 178.635 176.600 0.054 0.000 0.989 128 E CA 1.578 58.032 56.400 0.090 0.000 0.800 128 E CB -0.279 29.459 29.700 0.063 0.000 0.746 128 E HN 0.494 nan 8.360 nan 0.000 0.452 129 I N 0.967 121.558 120.570 0.035 0.000 2.179 129 I HA -0.251 3.920 4.170 0.001 0.000 0.242 129 I C 2.640 178.760 176.117 0.006 0.000 1.088 129 I CA 1.044 62.352 61.300 0.012 0.000 1.357 129 I CB -0.363 37.635 38.000 -0.003 0.000 1.051 129 I HN 0.163 nan 8.210 nan 0.000 0.409 130 A N 1.045 123.862 122.820 -0.004 0.000 1.877 130 A HA -0.179 4.142 4.320 0.001 0.000 0.216 130 A C 2.303 179.896 177.584 0.015 0.000 1.186 130 A CA 1.667 53.696 52.037 -0.013 0.000 0.620 130 A CB -0.836 18.133 19.000 -0.050 0.000 0.822 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 I N -0.834 119.762 120.570 0.043 0.000 2.233 131 I HA -0.186 3.984 4.170 0.001 0.000 0.243 131 I C 2.298 178.433 176.117 0.031 0.000 1.093 131 I CA 1.108 62.437 61.300 0.047 0.000 1.380 131 I CB -0.171 37.871 38.000 0.069 0.000 1.067 131 I HN 0.136 nan 8.210 nan 0.000 0.413 132 K N 0.680 121.097 120.400 0.029 0.000 2.211 132 K HA -0.077 4.244 4.320 0.001 0.000 0.203 132 K C 2.199 178.807 176.600 0.014 0.000 1.050 132 K CA 1.561 57.860 56.287 0.021 0.000 0.945 132 K CB -0.305 32.206 32.500 0.020 0.000 0.732 132 K HN 0.407 nan 8.250 nan 0.000 0.451 133 S N 0.066 115.773 115.700 0.011 0.000 2.522 133 S HA -0.019 4.452 4.470 0.001 0.000 0.227 133 S C 1.841 176.444 174.600 0.006 0.000 0.986 133 S CA 0.828 59.032 58.200 0.006 0.000 0.929 133 S CB 0.220 63.421 63.200 0.001 0.000 0.769 133 S HN 0.060 nan 8.310 nan 0.000 0.529 134 K N 1.347 121.752 120.400 0.008 0.000 2.286 134 K HA 0.533 4.853 4.320 0.001 0.000 0.203 134 K C 0.330 176.935 176.600 0.010 0.000 1.078 134 K CA 0.867 57.158 56.287 0.008 0.000 0.957 134 K CB 0.537 33.042 32.500 0.008 0.000 1.018 134 K HN 0.309 nan 8.250 nan 0.000 0.484 135 A N 1.255 124.083 122.820 0.013 0.000 3.127 135 A HA 0.351 4.672 4.320 0.001 0.000 0.319 135 A C -2.403 175.190 177.584 0.015 0.000 1.104 135 A CA -0.936 51.109 52.037 0.014 0.000 0.802 135 A CB 0.699 19.709 19.000 0.015 0.000 1.193 135 A HN 0.072 nan 8.150 nan 0.000 0.479 136 P HA -0.007 nan 4.420 nan 0.000 0.242 136 P C 1.209 178.517 177.300 0.013 0.000 1.197 136 P CA 1.102 64.210 63.100 0.013 0.000 0.765 136 P CB 0.354 32.060 31.700 0.011 0.000 0.936 137 A N 0.085 122.913 122.820 0.012 0.000 2.119 137 A HA 0.002 4.322 4.320 0.001 0.000 0.217 137 A C 1.352 178.944 177.584 0.013 0.000 1.153 137 A CA 0.292 52.336 52.037 0.012 0.000 0.692 137 A CB -0.941 18.065 19.000 0.011 0.000 0.799 137 A HN 0.178 nan 8.150 nan 0.000 0.458 138 I N 1.153 121.732 120.570 0.016 0.000 2.496 138 I HA 0.064 4.235 4.170 0.001 0.000 0.285 138 I C -0.150 175.978 176.117 0.017 0.000 1.080 138 I CA -0.133 61.178 61.300 0.018 0.000 1.404 138 I CB 0.902 38.914 38.000 0.021 0.000 1.403 138 I HN 0.281 nan 8.210 nan 0.000 0.539 139 E N 5.595 125.805 120.200 0.016 0.000 2.194 139 E HA 0.315 4.665 4.350 0.001 0.000 0.284 139 E C -1.059 175.550 176.600 0.015 0.000 1.035 139 E CA -0.450 55.959 56.400 0.015 0.000 0.836 139 E CB 1.628 31.336 29.700 0.013 0.000 1.070 139 E HN 0.280 nan 8.360 nan 0.000 0.401 140 V N 3.545 123.469 119.914 0.016 0.000 2.417 140 V HA 0.234 4.354 4.120 0.001 0.000 0.291 140 V C -0.010 176.089 176.094 0.009 0.000 1.024 140 V CA -0.639 61.670 62.300 0.016 0.000 0.861 140 V CB 1.772 33.613 31.823 0.030 0.000 0.985 140 V HN 0.655 nan 8.190 nan 0.000 0.436 141 T N 3.579 118.132 114.554 -0.001 0.000 2.772 141 T HA 0.422 4.773 4.350 0.001 0.000 0.288 141 T C -0.023 174.665 174.700 -0.021 0.000 0.994 141 T CA -0.313 61.782 62.100 -0.007 0.000 0.951 141 T CB 1.108 69.972 68.868 -0.008 0.000 0.933 141 T HN 0.615 nan 8.240 nan 0.000 0.447 142 S N 3.042 118.732 115.700 -0.016 0.000 2.454 142 S HA 0.698 5.168 4.470 0.001 0.000 0.306 142 S C -0.904 173.678 174.600 -0.031 0.000 1.100 142 S CA -0.752 57.432 58.200 -0.026 0.000 1.087 142 S CB 1.086 64.287 63.200 0.002 0.000 1.019 142 S HN 0.580 nan 8.310 nan 0.000 0.480 143 L N 3.177 124.372 121.223 -0.048 0.000 2.441 143 L HA 0.747 5.087 4.340 0.001 0.000 0.270 143 L C -0.318 176.505 176.870 -0.079 0.000 0.973 143 L CA -0.415 54.388 54.840 -0.062 0.000 0.842 143 L CB 1.129 43.144 42.059 -0.074 0.000 1.239 143 L HN 0.713 nan 8.230 nan 0.000 0.406 144 A N 3.822 126.598 122.820 -0.073 0.000 2.440 144 A HA 0.457 4.777 4.320 0.001 0.000 0.251 144 A C 0.026 177.503 177.584 -0.178 0.000 1.089 144 A CA -0.134 51.853 52.037 -0.084 0.000 0.779 144 A CB -0.021 18.949 19.000 -0.051 0.000 1.022 144 A HN 0.874 nan 8.150 nan 0.000 0.492 145 C N 5.146 124.295 119.300 -0.251 0.000 3.075 145 C HA 0.322 4.783 4.460 0.001 0.000 0.262 145 C C -1.173 173.603 174.990 -0.356 0.000 1.371 145 C CA -0.669 58.003 59.018 -0.576 0.000 1.594 145 C CB -0.089 26.864 27.740 -1.311 0.000 1.849 145 C HN 0.791 nan 8.230 nan 0.000 0.475 146 P HA -0.157 nan 4.420 nan 0.000 0.219 146 P C 1.200 178.509 177.300 0.014 0.000 1.146 146 P CA 1.461 64.535 63.100 -0.044 0.000 0.808 146 P CB 0.181 31.863 31.700 -0.030 0.000 0.779 147 K N -1.399 119.016 120.400 0.025 0.000 2.366 147 K HA 0.022 4.343 4.320 0.001 0.000 0.198 147 K C 2.109 178.877 176.600 0.279 0.000 1.044 147 K CA 0.658 57.028 56.287 0.138 0.000 0.973 147 K CB -0.363 32.228 32.500 0.151 0.000 0.767 147 K HN 0.245 nan 8.250 nan 0.000 0.475 148 F N 0.336 120.272 119.950 -0.023 0.000 2.113 148 F HA -0.217 4.310 4.527 0.001 0.000 0.297 148 F C 2.353 178.191 175.800 0.063 0.000 1.103 148 F CA 0.292 58.259 58.000 -0.056 0.000 1.248 148 F CB -0.148 38.659 39.000 -0.322 0.000 0.999 148 F HN -0.217 nan 8.300 nan 0.000 0.475 149 V N 0.794 120.880 119.914 0.286 0.000 2.255 149 V HA -0.228 3.892 4.120 0.001 0.000 0.247 149 V C -0.638 175.521 176.094 0.108 0.000 1.051 149 V CA 2.087 64.436 62.300 0.083 0.000 1.018 149 V CB -1.688 30.038 31.823 -0.163 0.000 0.641 149 V HN 0.144 nan 8.190 nan 0.000 0.445 150 P HA -0.173 nan 4.420 nan 0.000 0.216 150 P C 1.778 179.141 177.300 0.105 0.000 1.153 150 P CA 1.657 64.812 63.100 0.092 0.000 0.858 150 P CB -0.064 31.682 31.700 0.077 0.000 0.789 151 I N -1.322 119.316 120.570 0.114 0.000 2.163 151 I HA -0.233 3.938 4.170 0.001 0.000 0.243 151 I C 2.208 178.412 176.117 0.146 0.000 1.085 151 I CA 1.488 62.846 61.300 0.097 0.000 1.347 151 I CB -0.765 37.261 38.000 0.043 0.000 1.044 151 I HN -0.164 nan 8.210 nan 0.000 0.408 152 V N 0.349 120.358 119.914 0.158 0.000 2.307 152 V HA -0.215 3.906 4.120 0.001 0.000 0.245 152 V C 2.449 178.637 176.094 0.157 0.000 1.045 152 V CA 1.642 64.026 62.300 0.140 0.000 1.024 152 V CB -0.653 31.202 31.823 0.054 0.000 0.651 152 V HN 0.390 nan 8.190 nan 0.000 0.449 153 E N 0.872 121.178 120.200 0.176 0.000 2.160 153 E HA -0.203 4.148 4.350 0.001 0.000 0.195 153 E C 2.442 179.095 176.600 0.088 0.000 0.991 153 E CA 1.734 58.207 56.400 0.122 0.000 0.810 153 E CB -0.384 29.391 29.700 0.126 0.000 0.742 153 E HN 0.753 nan 8.360 nan 0.000 0.466 154 S N 0.694 116.451 115.700 0.095 0.000 2.474 154 S HA -0.172 4.298 4.470 0.001 0.000 0.235 154 S C 1.123 175.754 174.600 0.051 0.000 0.997 154 S CA 1.102 59.339 58.200 0.062 0.000 0.949 154 S CB -0.120 63.111 63.200 0.051 0.000 0.766 154 S HN 0.245 nan 8.310 nan 0.000 0.517 155 N N 0.396 119.161 118.700 0.109 0.000 2.936 155 N HA -0.191 4.549 4.740 0.001 0.000 0.236 155 N C -0.460 174.952 175.510 -0.162 0.000 0.930 155 N CA 1.545 54.635 53.050 0.066 0.000 0.966 155 N CB -1.647 36.838 38.487 -0.004 0.000 1.090 155 N HN 0.765 nan 8.380 nan 0.000 0.592 156 Q N -0.041 119.706 119.800 -0.088 0.000 2.553 156 Q HA 0.156 4.497 4.340 0.001 0.000 0.395 156 Q C -0.050 175.872 176.000 -0.129 0.000 0.971 156 Q CA -0.293 55.411 55.803 -0.165 0.000 1.090 156 Q CB -0.026 28.665 28.738 -0.080 0.000 1.328 156 Q HN 0.674 nan 8.270 nan 0.000 0.413 157 Y N -2.332 117.937 120.300 -0.052 0.000 2.466 157 Y HA 0.315 4.866 4.550 0.001 0.000 0.272 157 Y C 1.047 176.902 175.900 -0.076 0.000 1.169 157 Y CA -0.431 57.625 58.100 -0.072 0.000 1.285 157 Y CB 0.186 38.601 38.460 -0.075 0.000 1.078 157 Y HN -0.009 nan 8.280 nan 0.000 0.523 158 R N 0.625 121.019 120.500 -0.176 0.000 2.543 158 R HA 0.212 4.553 4.340 0.001 0.000 0.323 158 R C 0.373 176.620 176.300 -0.088 0.000 1.002 158 R CA 0.294 56.336 56.100 -0.098 0.000 1.106 158 R CB 0.482 30.703 30.300 -0.132 0.000 1.280 158 R HN 0.343 nan 8.270 nan 0.000 0.549 159 S N -0.705 114.942 115.700 -0.088 0.000 2.645 159 S HA 0.167 4.638 4.470 0.001 0.000 0.266 159 S C 1.192 175.763 174.600 -0.048 0.000 1.258 159 S CA -0.611 57.548 58.200 -0.068 0.000 0.990 159 S CB 1.789 64.951 63.200 -0.064 0.000 0.967 159 S HN -0.013 nan 8.310 nan 0.000 0.556 160 S N 0.531 116.208 115.700 -0.039 0.000 2.368 160 S HA -0.106 4.365 4.470 0.001 0.000 0.225 160 S C 1.919 176.504 174.600 -0.026 0.000 1.030 160 S CA 1.202 59.385 58.200 -0.030 0.000 0.999 160 S CB -0.707 62.478 63.200 -0.024 0.000 0.844 160 S HN 0.562 nan 8.310 nan 0.000 0.459 161 V N 2.082 121.982 119.914 -0.025 0.000 2.287 161 V HA -0.237 3.883 4.120 0.001 0.000 0.248 161 V C 2.686 178.767 176.094 -0.021 0.000 1.053 161 V CA 1.792 64.082 62.300 -0.017 0.000 1.027 161 V CB -1.259 30.556 31.823 -0.013 0.000 0.646 161 V HN 0.558 nan 8.190 nan 0.000 0.447 162 A N -0.275 122.525 122.820 -0.032 0.000 1.902 162 A HA -0.248 4.073 4.320 0.001 0.000 0.217 162 A C 2.280 179.819 177.584 -0.074 0.000 1.181 162 A CA 2.066 54.072 52.037 -0.051 0.000 0.623 162 A CB -0.441 18.530 19.000 -0.048 0.000 0.818 162 A HN 0.562 nan 8.150 nan 0.000 0.443 163 K N -0.366 119.999 120.400 -0.059 0.000 2.097 163 K HA -0.140 4.181 4.320 0.001 0.000 0.206 163 K C 2.184 178.760 176.600 -0.041 0.000 1.049 163 K CA 1.574 57.826 56.287 -0.059 0.000 0.933 163 K CB -0.132 32.342 32.500 -0.043 0.000 0.717 163 K HN 0.512 nan 8.250 nan 0.000 0.442 164 K N 1.322 121.708 120.400 -0.024 0.000 2.057 164 K HA -0.132 4.189 4.320 0.001 0.000 0.207 164 K C 1.965 178.569 176.600 0.007 0.000 1.049 164 K CA 1.310 57.593 56.287 -0.007 0.000 0.931 164 K CB -0.052 32.445 32.500 -0.004 0.000 0.714 164 K HN 0.043 nan 8.250 nan 0.000 0.440 165 I N 0.498 121.074 120.570 0.010 0.000 2.252 165 I HA -0.257 3.914 4.170 0.001 0.000 0.245 165 I C 2.161 178.336 176.117 0.096 0.000 1.102 165 I CA 0.803 62.135 61.300 0.053 0.000 1.385 165 I CB -0.137 37.901 38.000 0.063 0.000 1.064 165 I HN -0.001 nan 8.210 nan 0.000 0.414 166 V N 1.094 121.003 119.914 -0.008 0.000 2.343 166 V HA -0.318 3.803 4.120 0.001 0.000 0.247 166 V C 2.733 178.870 176.094 0.071 0.000 1.051 166 V CA 2.058 64.343 62.300 -0.025 0.000 1.036 166 V CB -1.056 30.605 31.823 -0.269 0.000 0.654 166 V HN 0.504 nan 8.190 nan 0.000 0.451 167 A N -0.412 122.421 122.820 0.022 0.000 1.877 167 A HA -0.255 4.065 4.320 0.001 0.000 0.216 167 A C 2.182 179.791 177.584 0.041 0.000 1.186 167 A CA 1.973 54.026 52.037 0.025 0.000 0.620 167 A CB -0.490 18.515 19.000 0.008 0.000 0.822 167 A HN 0.629 nan 8.150 nan 0.000 0.443 168 E N -0.930 119.297 120.200 0.045 0.000 2.051 168 E HA -0.139 4.211 4.350 0.001 0.000 0.192 168 E C 2.110 178.737 176.600 0.045 0.000 0.991 168 E CA 1.674 58.098 56.400 0.040 0.000 0.799 168 E CB -0.353 29.369 29.700 0.038 0.000 0.748 168 E HN 0.591 nan 8.360 nan 0.000 0.449 169 T N 1.339 115.941 114.554 0.081 0.000 2.788 169 T HA -0.073 4.278 4.350 0.001 0.000 0.268 169 T C 1.689 176.403 174.700 0.023 0.000 1.044 169 T CA 0.818 62.945 62.100 0.045 0.000 1.139 169 T CB -0.011 68.902 68.868 0.075 0.000 0.867 169 T HN 0.083 nan 8.240 nan 0.000 0.454 170 L N 0.879 122.144 121.223 0.071 0.000 2.628 170 L HA 0.219 4.560 4.340 0.001 0.000 0.229 170 L C 2.514 179.400 176.870 0.026 0.000 1.137 170 L CA 0.105 54.973 54.840 0.045 0.000 0.909 170 L CB -0.371 41.733 42.059 0.075 0.000 1.137 170 L HN 0.273 nan 8.230 nan 0.000 0.470 171 Q N 1.158 120.972 119.800 0.023 0.000 2.061 171 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 171 Q C 2.297 178.305 176.000 0.012 0.000 0.984 171 Q CA 2.138 57.951 55.803 0.018 0.000 0.846 171 Q CB 0.050 28.797 28.738 0.015 0.000 0.902 171 Q HN 0.561 nan 8.270 nan 0.000 0.421 172 A N 0.468 123.291 122.820 0.005 0.000 1.933 172 A HA -0.161 4.159 4.320 0.001 0.000 0.218 172 A C 1.946 179.533 177.584 0.004 0.000 1.175 172 A CA 1.082 53.120 52.037 0.003 0.000 0.628 172 A CB -0.576 18.422 19.000 -0.004 0.000 0.814 172 A HN 0.449 nan 8.150 nan 0.000 0.444 173 L N -0.204 121.020 121.223 0.001 0.000 2.056 173 L HA -0.181 4.160 4.340 0.001 0.000 0.207 173 L C 2.513 179.390 176.870 0.011 0.000 1.078 173 L CA 2.003 56.843 54.840 0.001 0.000 0.749 173 L CB -0.660 41.396 42.059 -0.005 0.000 0.901 173 L HN 0.465 nan 8.230 nan 0.000 0.433 174 Q N -0.999 118.811 119.800 0.017 0.000 2.133 174 Q HA -0.260 4.080 4.340 0.001 0.000 0.208 174 Q C 1.963 177.986 176.000 0.038 0.000 0.991 174 Q CA 1.664 57.483 55.803 0.028 0.000 0.867 174 Q CB -0.320 28.436 28.738 0.030 0.000 0.911 174 Q HN 0.383 nan 8.270 nan 0.000 0.417 175 L N 0.623 121.862 121.223 0.027 0.000 2.362 175 L HA -0.122 4.218 4.340 0.001 0.000 0.219 175 L C 1.847 178.731 176.870 0.025 0.000 1.134 175 L CA 1.394 56.249 54.840 0.025 0.000 0.807 175 L CB -0.406 41.663 42.059 0.016 0.000 0.927 175 L HN -0.006 nan 8.230 nan 0.000 0.447 176 K N 0.129 120.543 120.400 0.024 0.000 2.486 176 K HA 0.149 4.469 4.320 0.001 0.000 0.194 176 K C 1.168 177.785 176.600 0.030 0.000 1.033 176 K CA 0.725 57.025 56.287 0.021 0.000 1.004 176 K CB -0.251 32.258 32.500 0.014 0.000 0.798 176 K HN 0.360 nan 8.250 nan 0.000 0.495 177 G N 2.306 111.134 108.800 0.046 0.000 2.273 177 G HA2 -0.262 3.699 3.960 0.001 0.000 0.280 177 G HA3 -0.262 3.699 3.960 0.001 0.000 0.280 177 G C 0.100 175.040 174.900 0.066 0.000 1.047 177 G CA 0.057 45.195 45.100 0.063 0.000 0.869 177 G HN 0.218 nan 8.290 nan 0.000 0.502 178 L N -0.213 121.044 121.223 0.056 0.000 2.467 178 L HA 0.320 4.661 4.340 0.001 0.000 0.270 178 L C 1.480 178.385 176.870 0.058 0.000 1.205 178 L CA 0.335 55.198 54.840 0.039 0.000 0.828 178 L CB 0.447 42.513 42.059 0.012 0.000 1.101 178 L HN 0.400 nan 8.230 nan 0.000 0.479 179 D N -1.664 118.763 120.400 0.045 0.000 2.433 179 D HA 0.055 4.696 4.640 0.001 0.000 0.211 179 D C -0.031 176.273 176.300 0.007 0.000 1.114 179 D CA 0.002 54.031 54.000 0.048 0.000 0.837 179 D CB 0.619 41.459 40.800 0.066 0.000 0.984 179 D HN 0.441 nan 8.370 nan 0.000 0.505 180 T N 0.434 114.987 114.554 -0.002 0.000 2.993 180 T HA 0.504 4.855 4.350 0.001 0.000 0.312 180 T C -1.670 173.021 174.700 -0.017 0.000 1.115 180 T CA -0.686 61.409 62.100 -0.008 0.000 1.027 180 T CB 2.117 70.987 68.868 0.004 0.000 1.116 180 T HN 0.077 nan 8.240 nan 0.000 0.464 181 L N 3.500 124.710 121.223 -0.020 0.000 2.439 181 L HA 0.660 5.001 4.340 0.001 0.000 0.270 181 L C -1.387 175.471 176.870 -0.020 0.000 0.972 181 L CA -0.607 54.218 54.840 -0.024 0.000 0.836 181 L CB 1.108 43.156 42.059 -0.019 0.000 1.255 181 L HN 0.703 nan 8.230 nan 0.000 0.404 182 I N 5.701 126.238 120.570 -0.056 0.000 2.416 182 I HA 0.192 4.363 4.170 0.001 0.000 0.288 182 I C -0.042 176.054 176.117 -0.036 0.000 1.051 182 I CA -0.259 61.001 61.300 -0.068 0.000 1.375 182 I CB 0.862 38.755 38.000 -0.179 0.000 1.407 182 I HN 0.476 nan 8.210 nan 0.000 0.516 183 L N 7.011 128.260 121.223 0.043 0.000 2.395 183 L HA 0.217 4.557 4.340 0.001 0.000 0.268 183 L C 1.219 178.112 176.870 0.038 0.000 1.223 183 L CA -0.210 54.720 54.840 0.148 0.000 1.093 183 L CB -0.095 42.070 42.059 0.175 0.000 1.349 183 L HN 0.794 nan 8.230 nan 0.000 0.427 184 G N 1.477 110.249 108.800 -0.046 0.000 3.471 184 G HA2 0.236 4.196 3.960 0.001 0.000 0.254 184 G HA3 0.236 4.196 3.960 0.001 0.000 0.254 184 G C -0.235 174.551 174.900 -0.190 0.000 1.199 184 G CA -0.068 44.981 45.100 -0.086 0.000 1.683 184 G HN 0.596 nan 8.290 nan 0.000 0.625 185 C N 0.050 119.129 119.300 -0.369 0.000 3.247 185 C HA 0.442 4.903 4.460 0.001 0.000 0.375 185 C C 1.855 176.670 174.990 -0.292 0.000 1.102 185 C CA 0.182 58.888 59.018 -0.521 0.000 1.227 185 C CB 0.778 27.682 27.740 -1.394 0.000 1.586 185 C HN 0.568 nan 8.230 nan 0.000 0.544 186 T N 0.704 115.206 114.554 -0.087 0.000 2.803 186 T HA -0.207 4.143 4.350 0.001 0.000 0.269 186 T C 1.130 175.853 174.700 0.038 0.000 1.052 186 T CA 2.229 64.346 62.100 0.027 0.000 1.136 186 T CB -0.423 68.503 68.868 0.096 0.000 0.864 186 T HN 0.892 nan 8.240 nan 0.000 0.467 187 H N -0.247 118.743 119.070 -0.133 0.000 2.502 187 H HA 0.204 4.760 4.556 0.001 0.000 0.283 187 H C 1.559 176.945 175.328 0.095 0.000 1.015 187 H CA 0.402 56.423 56.048 -0.045 0.000 1.298 187 H CB -0.383 29.408 29.762 0.048 0.000 1.411 187 H HN 0.398 nan 8.280 nan 0.000 0.556 188 Y N -0.194 120.148 120.300 0.070 0.000 2.439 188 Y HA 0.035 4.586 4.550 0.001 0.000 0.292 188 Y C -0.705 175.179 175.900 -0.026 0.000 1.130 188 Y CA -0.713 57.406 58.100 0.032 0.000 1.254 188 Y CB -1.494 37.022 38.460 0.093 0.000 1.000 188 Y HN 0.270 nan 8.280 nan 0.000 0.554 189 P HA -0.165 nan 4.420 nan 0.000 0.218 189 P C 1.730 179.028 177.300 -0.003 0.000 1.146 189 P CA 1.171 64.309 63.100 0.064 0.000 0.813 189 P CB 0.059 31.807 31.700 0.081 0.000 0.778 190 L N -1.718 119.426 121.223 -0.132 0.000 2.201 190 L HA -0.086 4.254 4.340 0.001 0.000 0.212 190 L C 1.938 178.701 176.870 -0.177 0.000 1.105 190 L CA 1.667 56.313 54.840 -0.323 0.000 0.775 190 L CB -1.351 40.203 42.059 -0.841 0.000 0.913 190 L HN 0.126 nan 8.230 nan 0.000 0.440 191 L N -1.328 119.827 121.223 -0.114 0.000 2.607 191 L HA 0.059 4.400 4.340 0.001 0.000 0.228 191 L C 2.391 179.216 176.870 -0.076 0.000 1.123 191 L CA -0.088 54.684 54.840 -0.115 0.000 0.890 191 L CB -0.179 41.715 42.059 -0.275 0.000 1.103 191 L HN 0.160 nan 8.230 nan 0.000 0.468 192 R N 1.399 121.887 120.500 -0.021 0.000 2.083 192 R HA -0.168 4.173 4.340 0.001 0.000 0.237 192 R C -0.530 175.763 176.300 -0.012 0.000 1.137 192 R CA 1.842 57.941 56.100 -0.002 0.000 0.951 192 R CB -0.855 29.461 30.300 0.027 0.000 0.851 192 R HN 0.199 nan 8.270 nan 0.000 0.434 193 P HA -0.097 nan 4.420 nan 0.000 0.217 193 P C 1.242 178.528 177.300 -0.022 0.000 1.150 193 P CA 0.951 64.049 63.100 -0.003 0.000 0.832 193 P CB 0.088 31.796 31.700 0.012 0.000 0.787 194 V N -0.348 119.542 119.914 -0.039 0.000 2.307 194 V HA -0.215 3.906 4.120 0.001 0.000 0.245 194 V C 2.329 178.379 176.094 -0.074 0.000 1.045 194 V CA 1.569 63.831 62.300 -0.063 0.000 1.024 194 V CB -1.058 30.708 31.823 -0.096 0.000 0.651 194 V HN 0.041 nan 8.190 nan 0.000 0.449 195 I N -0.174 120.341 120.570 -0.091 0.000 2.208 195 I HA -0.307 3.864 4.170 0.001 0.000 0.245 195 I C 2.643 178.734 176.117 -0.042 0.000 1.097 195 I CA 1.729 62.987 61.300 -0.069 0.000 1.363 195 I CB -0.354 37.610 38.000 -0.060 0.000 1.051 195 I HN 0.332 nan 8.210 nan 0.000 0.413 196 Q N 1.195 120.973 119.800 -0.037 0.000 2.124 196 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 196 Q C 1.917 177.896 176.000 -0.034 0.000 0.977 196 Q CA 1.696 57.476 55.803 -0.038 0.000 0.850 196 Q CB -0.103 28.620 28.738 -0.025 0.000 0.901 196 Q HN 0.404 nan 8.270 nan 0.000 0.429 197 N N -0.800 117.885 118.700 -0.025 0.000 2.120 197 N HA -0.126 4.614 4.740 0.001 0.000 0.188 197 N C 1.632 177.135 175.510 -0.012 0.000 1.024 197 N CA 1.488 54.529 53.050 -0.015 0.000 0.852 197 N CB -0.334 38.144 38.487 -0.015 0.000 1.003 197 N HN 0.136 nan 8.380 nan 0.000 0.424 198 V N 1.179 121.081 119.914 -0.019 0.000 2.358 198 V HA -0.121 3.999 4.120 0.001 0.000 0.246 198 V C 2.185 178.275 176.094 -0.007 0.000 1.047 198 V CA 1.184 63.478 62.300 -0.009 0.000 1.035 198 V CB -0.284 31.534 31.823 -0.009 0.000 0.658 198 V HN 0.250 nan 8.190 nan 0.000 0.452 199 M N -0.586 118.994 119.600 -0.032 0.000 2.388 199 M HA 0.270 4.750 4.480 0.001 0.000 0.265 199 M C 1.118 177.347 176.300 -0.118 0.000 1.088 199 M CA 1.182 56.443 55.300 -0.065 0.000 1.134 199 M CB -0.972 31.571 32.600 -0.094 0.000 1.384 199 M HN 0.516 nan 8.290 nan 0.000 0.447 200 G N 0.369 109.117 108.800 -0.087 0.000 2.675 200 G HA2 -0.146 3.815 3.960 0.001 0.000 0.686 200 G HA3 -0.146 3.815 3.960 0.001 0.000 0.686 200 G C 0.506 175.314 174.900 -0.153 0.000 1.215 200 G CA 0.061 45.130 45.100 -0.050 0.000 0.777 200 G HN 0.352 nan 8.290 nan 0.000 0.638 201 S N 0.179 115.886 115.700 0.012 0.000 2.442 201 S HA -0.187 4.283 4.470 0.001 0.000 0.236 201 S C 1.781 176.380 174.600 -0.002 0.000 1.007 201 S CA 1.992 60.197 58.200 0.008 0.000 0.965 201 S CB -0.462 62.770 63.200 0.054 0.000 0.773 201 S HN 1.604 nan 8.310 nan 0.000 0.504 202 H N 0.398 119.471 119.070 0.006 0.000 2.551 202 H HA 0.308 4.865 4.556 0.001 0.000 0.266 202 H C 0.069 175.401 175.328 0.007 0.000 0.977 202 H CA 0.073 56.125 56.048 0.006 0.000 1.163 202 H CB -0.712 29.052 29.762 0.005 0.000 1.381 202 H HN 0.301 nan 8.280 nan 0.000 0.581 203 V N 2.896 122.538 119.914 -0.453 0.000 2.406 203 V HA 0.097 4.217 4.120 0.001 0.000 0.272 203 V C 0.301 176.327 176.094 -0.113 0.000 1.043 203 V CA -0.408 61.741 62.300 -0.251 0.000 0.915 203 V CB 1.311 32.962 31.823 -0.288 0.000 0.988 203 V HN 0.284 nan 8.190 nan 0.000 0.466 204 T N 7.400 121.924 114.554 -0.052 0.000 2.761 204 T HA 0.471 4.822 4.350 0.001 0.000 0.296 204 T C -0.037 174.652 174.700 -0.019 0.000 0.934 204 T CA -0.106 61.980 62.100 -0.023 0.000 1.091 204 T CB 0.199 69.065 68.868 -0.003 0.000 0.896 204 T HN 0.345 nan 8.240 nan 0.000 0.515 205 L N 4.302 125.519 121.223 -0.011 0.000 2.307 205 L HA 0.514 4.854 4.340 0.001 0.000 0.282 205 L C -0.111 176.768 176.870 0.016 0.000 1.051 205 L CA -1.037 53.804 54.840 0.003 0.000 0.804 205 L CB 0.859 42.923 42.059 0.008 0.000 1.197 205 L HN 0.368 nan 8.230 nan 0.000 0.431 206 I N 2.390 122.974 120.570 0.023 0.000 2.362 206 I HA 0.201 4.372 4.170 0.001 0.000 0.289 206 I C -0.214 175.930 176.117 0.046 0.000 0.994 206 I CA -0.262 61.057 61.300 0.032 0.000 1.158 206 I CB 1.526 39.545 38.000 0.032 0.000 1.315 206 I HN 0.567 nan 8.210 nan 0.000 0.451 207 D N 4.462 124.890 120.400 0.048 0.000 2.313 207 D HA 0.186 4.827 4.640 0.001 0.000 0.239 207 D C 0.838 177.173 176.300 0.059 0.000 1.142 207 D CA -0.002 54.032 54.000 0.057 0.000 0.847 207 D CB 1.497 42.329 40.800 0.054 0.000 1.082 207 D HN 0.408 nan 8.370 nan 0.000 0.480 208 S N 2.582 118.321 115.700 0.065 0.000 2.359 208 S HA -0.122 4.348 4.470 0.001 0.000 0.224 208 S C 1.902 176.538 174.600 0.060 0.000 1.035 208 S CA 1.311 59.554 58.200 0.072 0.000 1.018 208 S CB -0.184 63.061 63.200 0.076 0.000 0.876 208 S HN 0.743 nan 8.310 nan 0.000 0.448 209 G N 1.177 110.012 108.800 0.059 0.000 2.418 209 G HA2 -0.033 3.928 3.960 0.001 0.000 0.217 209 G HA3 -0.033 3.928 3.960 0.001 0.000 0.217 209 G C 1.565 176.495 174.900 0.050 0.000 1.158 209 G CA 0.904 46.040 45.100 0.060 0.000 0.771 209 G HN 0.577 nan 8.290 nan 0.000 0.545 210 A N 0.801 123.649 122.820 0.047 0.000 1.902 210 A HA -0.031 4.289 4.320 0.001 0.000 0.217 210 A C 2.260 179.860 177.584 0.027 0.000 1.181 210 A CA 1.957 54.015 52.037 0.034 0.000 0.623 210 A CB -0.283 18.735 19.000 0.031 0.000 0.818 210 A HN 0.291 nan 8.150 nan 0.000 0.443 211 E N -0.402 119.817 120.200 0.032 0.000 2.107 211 E HA -0.095 4.256 4.350 0.001 0.000 0.191 211 E C 2.128 178.740 176.600 0.020 0.000 0.982 211 E CA 1.593 58.008 56.400 0.025 0.000 0.809 211 E CB -0.899 28.821 29.700 0.034 0.000 0.756 211 E HN 0.591 nan 8.360 nan 0.000 0.459 212 T N 1.334 115.904 114.554 0.027 0.000 2.777 212 T HA -0.080 4.271 4.350 0.001 0.000 0.266 212 T C 2.158 176.868 174.700 0.017 0.000 1.040 212 T CA 1.117 63.230 62.100 0.022 0.000 1.141 212 T CB -0.185 68.701 68.868 0.030 0.000 0.868 212 T HN -0.034 nan 8.240 nan 0.000 0.444 213 V N 1.398 121.326 119.914 0.022 0.000 2.427 213 V HA -0.059 4.062 4.120 0.001 0.000 0.248 213 V C 2.852 178.950 176.094 0.006 0.000 1.051 213 V CA 1.795 64.106 62.300 0.018 0.000 1.048 213 V CB -1.308 30.528 31.823 0.022 0.000 0.666 213 V HN 0.590 nan 8.190 nan 0.000 0.456 214 G N -0.524 108.278 108.800 0.003 0.000 2.442 214 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 214 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 214 G C 1.482 176.370 174.900 -0.020 0.000 1.141 214 G CA 0.864 45.960 45.100 -0.006 0.000 0.763 214 G HN 0.557 nan 8.290 nan 0.000 0.554 215 E N -0.123 120.065 120.200 -0.021 0.000 2.072 215 E HA -0.062 4.288 4.350 0.001 0.000 0.191 215 E C 2.778 179.346 176.600 -0.054 0.000 0.985 215 E CA 0.781 57.156 56.400 -0.042 0.000 0.801 215 E CB -0.120 29.561 29.700 -0.032 0.000 0.750 215 E HN 0.304 nan 8.360 nan 0.000 0.452 216 V N 1.077 120.976 119.914 -0.025 0.000 2.287 216 V HA -0.291 3.830 4.120 0.001 0.000 0.248 216 V C 2.484 178.558 176.094 -0.033 0.000 1.053 216 V CA 1.990 64.281 62.300 -0.016 0.000 1.027 216 V CB -0.567 31.266 31.823 0.016 0.000 0.646 216 V HN 0.264 nan 8.190 nan 0.000 0.447 217 S N -0.806 114.880 115.700 -0.023 0.000 2.365 217 S HA -0.270 4.201 4.470 0.001 0.000 0.225 217 S C 2.016 176.589 174.600 -0.046 0.000 1.039 217 S CA 2.263 60.450 58.200 -0.021 0.000 1.033 217 S CB -0.300 62.894 63.200 -0.011 0.000 0.887 217 S HN 0.512 nan 8.310 nan 0.000 0.447 218 M N 0.381 119.940 119.600 -0.069 0.000 2.117 218 M HA -0.050 4.431 4.480 0.001 0.000 0.262 218 M C 2.108 178.308 176.300 -0.167 0.000 1.065 218 M CA 1.328 56.572 55.300 -0.093 0.000 1.114 218 M CB -0.466 32.074 32.600 -0.100 0.000 1.361 218 M HN 0.337 nan 8.290 nan 0.000 0.408 219 L N -0.143 120.922 121.223 -0.262 0.000 2.141 219 L HA -0.184 4.156 4.340 0.001 0.000 0.209 219 L C 2.292 178.864 176.870 -0.498 0.000 1.094 219 L CA 0.852 55.338 54.840 -0.591 0.000 0.763 219 L CB -0.533 41.182 42.059 -0.573 0.000 0.908 219 L HN 0.325 nan 8.230 nan 0.000 0.437 220 L N -0.531 120.594 121.223 -0.164 0.000 2.083 220 L HA -0.235 4.105 4.340 0.001 0.000 0.209 220 L C 2.169 179.035 176.870 -0.008 0.000 1.083 220 L CA 1.139 55.967 54.840 -0.019 0.000 0.752 220 L CB -0.523 41.552 42.059 0.027 0.000 0.899 220 L HN 0.292 nan 8.230 nan 0.000 0.433 221 D N -1.215 119.168 120.400 -0.028 0.000 2.149 221 D HA -0.190 4.451 4.640 0.001 0.000 0.201 221 D C 1.946 178.256 176.300 0.017 0.000 0.972 221 D CA 1.080 55.083 54.000 0.005 0.000 0.835 221 D CB -0.056 40.751 40.800 0.012 0.000 0.966 221 D HN 0.270 nan 8.370 nan 0.000 0.476 222 Y N 0.356 120.544 120.300 -0.187 0.000 2.242 222 Y HA -0.132 4.418 4.550 0.001 0.000 0.291 222 Y C 1.805 177.710 175.900 0.009 0.000 1.137 222 Y CA 1.439 59.444 58.100 -0.159 0.000 1.181 222 Y CB -0.335 37.944 38.460 -0.303 0.000 0.989 222 Y HN -0.084 nan 8.280 nan 0.000 0.527 223 F N -0.399 119.627 119.950 0.127 0.000 2.797 223 F HA 0.064 4.591 4.527 0.001 0.000 0.302 223 F C 0.682 176.484 175.800 0.004 0.000 1.130 223 F CA 0.398 58.429 58.000 0.051 0.000 1.387 223 F CB -0.015 39.035 39.000 0.082 0.000 1.107 223 F HN -0.064 nan 8.300 nan 0.000 0.577 224 D N 1.742 122.220 120.400 0.130 0.000 2.699 224 D HA -0.222 4.418 4.640 0.001 0.000 0.239 224 D C 0.252 176.604 176.300 0.086 0.000 1.136 224 D CA 0.742 54.784 54.000 0.070 0.000 0.668 224 D CB -1.188 39.630 40.800 0.031 0.000 1.060 224 D HN 0.614 nan 8.370 nan 0.000 0.429 225 I N -3.385 117.254 120.570 0.114 0.000 3.813 225 I HA 0.588 4.759 4.170 0.001 0.000 0.323 225 I C 0.649 176.822 176.117 0.094 0.000 1.536 225 I CA -0.658 60.705 61.300 0.105 0.000 1.083 225 I CB 0.320 38.406 38.000 0.144 0.000 1.265 225 I HN 0.153 nan 8.210 nan 0.000 0.507 226 A N 1.234 124.102 122.820 0.079 0.000 2.445 226 A HA 0.228 4.549 4.320 0.001 0.000 0.242 226 A C -0.090 177.557 177.584 0.104 0.000 1.075 226 A CA 0.062 52.153 52.037 0.091 0.000 0.777 226 A CB -0.155 18.887 19.000 0.070 0.000 1.013 226 A HN 0.660 nan 8.150 nan 0.000 0.493 227 H N 0.831 119.923 119.070 0.037 0.000 2.852 227 H HA 0.294 4.850 4.556 0.001 0.000 0.362 227 H C 1.216 176.559 175.328 0.025 0.000 1.122 227 H CA 1.088 57.155 56.048 0.032 0.000 1.419 227 H CB 0.604 30.388 29.762 0.037 0.000 1.401 227 H HN 0.841 nan 8.280 nan 0.000 0.609 228 T N 2.755 117.266 114.554 -0.073 0.000 2.906 228 T HA 0.067 4.418 4.350 0.001 0.000 0.320 228 T C -2.238 172.575 174.700 0.188 0.000 1.088 228 T CA -1.431 60.689 62.100 0.033 0.000 1.120 228 T CB 0.659 69.496 68.868 -0.053 0.000 1.000 228 T HN 0.502 nan 8.240 nan 0.000 0.550 229 P HA 0.220 nan 4.420 nan 0.000 0.237 229 P C -0.342 177.009 177.300 0.085 0.000 1.788 229 P CA 0.056 63.211 63.100 0.091 0.000 1.061 229 P CB -0.614 31.118 31.700 0.053 0.000 1.967 230 E N 0.669 120.941 120.200 0.121 0.000 2.442 230 E HA 0.649 5.000 4.350 0.001 0.000 0.278 230 E C -1.394 175.246 176.600 0.067 0.000 1.082 230 E CA -1.341 55.112 56.400 0.087 0.000 0.861 230 E CB 0.508 30.263 29.700 0.091 0.000 1.462 230 E HN 0.013 nan 8.360 nan 0.000 0.458 231 A N 1.015 123.854 122.820 0.032 0.000 2.425 231 A HA 0.508 4.828 4.320 0.001 0.000 0.249 231 A C -2.226 175.353 177.584 -0.010 0.000 1.084 231 A CA -0.931 51.094 52.037 -0.019 0.000 0.781 231 A CB -0.509 18.481 19.000 -0.017 0.000 1.019 231 A HN 0.400 nan 8.150 nan 0.000 0.490 232 P HA 0.194 nan 4.420 nan 0.000 0.272 232 P C 0.686 177.983 177.300 -0.005 0.000 1.230 232 P CA -0.072 62.994 63.100 -0.056 0.000 0.788 232 P CB 0.613 32.196 31.700 -0.195 0.000 0.949 233 T N -0.485 114.099 114.554 0.049 0.000 3.081 233 T HA 0.063 4.414 4.350 0.001 0.000 0.250 233 T C 0.320 175.019 174.700 -0.001 0.000 1.100 233 T CA 0.689 62.802 62.100 0.022 0.000 1.038 233 T CB -0.153 68.737 68.868 0.038 0.000 0.962 233 T HN 0.351 nan 8.240 nan 0.000 0.516 234 Q N 1.912 121.704 119.800 -0.013 0.000 2.377 234 Q HA 0.447 4.787 4.340 0.001 0.000 0.271 234 Q C -2.641 173.309 176.000 -0.084 0.000 1.077 234 Q CA -2.365 53.423 55.803 -0.025 0.000 0.820 234 Q CB 2.020 30.760 28.738 0.003 0.000 1.347 234 Q HN 0.179 nan 8.270 nan 0.000 0.444 235 P HA 0.029 nan 4.420 nan 0.000 0.274 235 P C -0.744 176.475 177.300 -0.135 0.000 1.237 235 P CA -0.210 62.812 63.100 -0.129 0.000 0.793 235 P CB 0.552 32.238 31.700 -0.024 0.000 0.977 236 H N 0.349 119.414 119.070 -0.009 0.000 2.929 236 H HA 0.136 4.693 4.556 0.001 0.000 0.358 236 H C 0.435 175.629 175.328 -0.222 0.000 1.111 236 H CA 0.740 56.709 56.048 -0.132 0.000 1.409 236 H CB 0.329 30.009 29.762 -0.136 0.000 1.373 236 H HN 0.440 nan 8.280 nan 0.000 0.610 237 E N 1.212 121.237 120.200 -0.291 0.000 2.238 237 E HA 0.417 4.768 4.350 0.001 0.000 0.267 237 E C -0.964 175.222 176.600 -0.690 0.000 0.887 237 E CA -0.535 55.666 56.400 -0.333 0.000 0.769 237 E CB 1.657 31.305 29.700 -0.087 0.000 1.187 237 E HN 0.282 nan 8.360 nan 0.000 0.416 238 F N 1.615 121.386 119.950 -0.299 0.000 2.539 238 F HA 0.442 4.969 4.527 0.001 0.000 0.318 238 F C -0.885 174.521 175.800 -0.656 0.000 1.135 238 F CA -0.698 57.144 58.000 -0.263 0.000 0.915 238 F CB 1.142 40.078 39.000 -0.106 0.000 1.176 238 F HN 0.369 nan 8.300 nan 0.000 0.440 239 Y N 0.444 120.720 120.300 -0.039 0.000 2.462 239 Y HA 0.665 5.216 4.550 0.001 0.000 0.346 239 Y C 0.101 175.822 175.900 -0.298 0.000 0.976 239 Y CA -0.946 57.075 58.100 -0.132 0.000 1.044 239 Y CB 2.702 41.153 38.460 -0.016 0.000 1.230 239 Y HN 0.551 nan 8.280 nan 0.000 0.455 240 T N -0.514 113.957 114.554 -0.139 0.000 2.900 240 T HA 0.275 4.626 4.350 0.001 0.000 0.303 240 T C 0.436 175.087 174.700 -0.082 0.000 1.142 240 T CA -0.233 61.786 62.100 -0.136 0.000 1.007 240 T CB 1.152 69.921 68.868 -0.165 0.000 1.156 240 T HN 0.757 nan 8.240 nan 0.000 0.490 241 T N 0.412 114.921 114.554 -0.076 0.000 3.107 241 T HA 0.372 4.722 4.350 0.001 0.000 0.249 241 T C 1.109 175.797 174.700 -0.020 0.000 1.096 241 T CA 0.325 62.378 62.100 -0.078 0.000 1.012 241 T CB -0.026 68.764 68.868 -0.131 0.000 0.977 241 T HN 0.675 nan 8.240 nan 0.000 0.527 242 G N 1.083 109.893 108.800 0.017 0.000 2.641 242 G HA2 0.454 4.415 3.960 0.001 0.000 0.239 242 G HA3 0.454 4.415 3.960 0.001 0.000 0.239 242 G C -0.527 174.407 174.900 0.056 0.000 1.402 242 G CA -0.623 44.504 45.100 0.046 0.000 1.046 242 G HN 0.306 nan 8.290 nan 0.000 0.565 243 S N -0.276 115.468 115.700 0.073 0.000 2.488 243 S HA 0.368 4.839 4.470 0.001 0.000 0.278 243 S C 1.543 176.206 174.600 0.104 0.000 1.259 243 S CA 0.329 58.573 58.200 0.073 0.000 1.061 243 S CB 0.742 63.981 63.200 0.065 0.000 0.910 243 S HN 0.976 nan 8.310 nan 0.000 0.491 244 A N 5.760 128.626 122.820 0.077 0.000 1.933 244 A HA -0.077 4.243 4.320 0.001 0.000 0.218 244 A C 2.116 179.769 177.584 0.114 0.000 1.175 244 A CA 1.709 53.797 52.037 0.085 0.000 0.628 244 A CB -0.607 18.417 19.000 0.040 0.000 0.814 244 A HN 0.925 nan 8.150 nan 0.000 0.444 245 K N -0.763 119.684 120.400 0.078 0.000 2.032 245 K HA -0.159 4.162 4.320 0.001 0.000 0.209 245 K C 2.072 178.711 176.600 0.065 0.000 1.048 245 K CA 1.946 58.269 56.287 0.061 0.000 0.927 245 K CB -0.270 32.255 32.500 0.041 0.000 0.712 245 K HN 0.508 nan 8.250 nan 0.000 0.441 246 M N -0.449 119.195 119.600 0.074 0.000 2.132 246 M HA -0.117 4.363 4.480 0.001 0.000 0.263 246 M C 2.063 178.394 176.300 0.051 0.000 1.065 246 M CA 1.444 56.774 55.300 0.051 0.000 1.122 246 M CB -0.309 32.321 32.600 0.050 0.000 1.365 246 M HN 0.174 nan 8.290 nan 0.000 0.411 247 F N 1.445 121.380 119.950 -0.024 0.000 2.102 247 F HA -0.232 4.296 4.527 0.001 0.000 0.298 247 F C 2.176 177.924 175.800 -0.087 0.000 1.105 247 F CA 1.826 59.801 58.000 -0.042 0.000 1.239 247 F CB -0.062 38.935 39.000 -0.005 0.000 0.991 247 F HN 0.125 nan 8.300 nan 0.000 0.474 248 E N -0.132 120.188 120.200 0.201 0.000 2.085 248 E HA -0.293 4.057 4.350 0.001 0.000 0.194 248 E C 2.147 178.716 176.600 -0.052 0.000 0.994 248 E CA 1.523 57.959 56.400 0.060 0.000 0.801 248 E CB -0.319 29.418 29.700 0.060 0.000 0.743 248 E HN 0.573 nan 8.360 nan 0.000 0.453 249 E N 0.702 120.879 120.200 -0.040 0.000 2.051 249 E HA -0.203 4.147 4.350 0.001 0.000 0.192 249 E C 2.081 178.625 176.600 -0.093 0.000 0.991 249 E CA 1.008 57.377 56.400 -0.052 0.000 0.799 249 E CB -0.001 29.680 29.700 -0.032 0.000 0.748 249 E HN 0.221 nan 8.360 nan 0.000 0.449 250 I N 0.703 121.179 120.570 -0.156 0.000 2.163 250 I HA -0.229 3.942 4.170 0.001 0.000 0.240 250 I C 2.612 178.601 176.117 -0.214 0.000 1.081 250 I CA 1.006 62.185 61.300 -0.203 0.000 1.353 250 I CB -0.382 37.435 38.000 -0.305 0.000 1.054 250 I HN 0.167 nan 8.210 nan 0.000 0.407 251 A N 0.960 123.558 122.820 -0.370 0.000 1.902 251 A HA -0.215 4.105 4.320 0.001 0.000 0.217 251 A C 2.523 179.990 177.584 -0.196 0.000 1.181 251 A CA 2.208 54.027 52.037 -0.364 0.000 0.623 251 A CB -0.886 17.739 19.000 -0.625 0.000 0.818 251 A HN 0.534 nan 8.150 nan 0.000 0.443 252 S N -0.559 115.041 115.700 -0.167 0.000 2.368 252 S HA -0.172 4.298 4.470 0.001 0.000 0.225 252 S C 2.179 176.742 174.600 -0.061 0.000 1.030 252 S CA 1.778 59.913 58.200 -0.108 0.000 0.999 252 S CB -0.844 62.309 63.200 -0.078 0.000 0.844 252 S HN 0.562 nan 8.310 nan 0.000 0.459 253 S N 0.479 116.160 115.700 -0.031 0.000 2.345 253 S HA -0.103 4.367 4.470 0.001 0.000 0.220 253 S C 1.544 176.175 174.600 0.052 0.000 1.031 253 S CA 1.182 59.387 58.200 0.008 0.000 0.996 253 S CB -0.897 62.318 63.200 0.025 0.000 0.882 253 S HN 0.806 nan 8.310 nan 0.000 0.445 254 W N 1.421 122.638 121.300 -0.138 0.000 2.358 254 W HA -0.044 4.617 4.660 0.001 0.000 0.303 254 W C 1.331 177.777 176.519 -0.122 0.000 1.208 254 W CA 0.914 58.178 57.345 -0.134 0.000 1.274 254 W CB -0.188 29.160 29.460 -0.186 0.000 1.138 254 W HN 0.338 nan 8.180 nan 0.000 0.515 255 L N 0.664 121.784 121.223 -0.171 0.000 2.529 255 L HA 0.224 4.564 4.340 0.001 0.000 0.223 255 L C 1.649 178.407 176.870 -0.187 0.000 1.113 255 L CA 0.710 55.394 54.840 -0.260 0.000 0.861 255 L CB -0.956 41.024 42.059 -0.132 0.000 1.012 255 L HN 0.180 nan 8.230 nan 0.000 0.461 256 G N 1.746 110.464 108.800 -0.136 0.000 2.246 256 G HA2 -0.284 3.677 3.960 0.001 0.000 0.273 256 G HA3 -0.284 3.677 3.960 0.001 0.000 0.273 256 G C -0.015 174.849 174.900 -0.059 0.000 1.055 256 G CA -0.038 45.006 45.100 -0.094 0.000 0.851 256 G HN 0.341 nan 8.290 nan 0.000 0.500 257 I N 0.457 120.996 120.570 -0.053 0.000 2.428 257 I HA 0.287 4.458 4.170 0.001 0.000 0.279 257 I C 0.332 176.432 176.117 -0.028 0.000 1.040 257 I CA -0.891 60.396 61.300 -0.021 0.000 1.171 257 I CB 1.273 39.276 38.000 0.004 0.000 1.312 257 I HN 0.149 nan 8.210 nan 0.000 0.470 258 E N 5.999 126.188 120.200 -0.018 0.000 2.383 258 E HA 0.110 4.460 4.350 0.001 0.000 0.264 258 E C 0.489 177.084 176.600 -0.009 0.000 1.050 258 E CA 0.438 56.827 56.400 -0.017 0.000 0.896 258 E CB 0.396 30.089 29.700 -0.013 0.000 0.982 258 E HN 0.473 nan 8.360 nan 0.000 0.424 259 N N 1.536 120.229 118.700 -0.011 0.000 2.741 259 N HA -0.262 4.478 4.740 0.001 0.000 0.251 259 N C -0.306 175.207 175.510 0.006 0.000 1.112 259 N CA 0.705 53.755 53.050 -0.001 0.000 0.750 259 N CB -1.752 36.739 38.487 0.006 0.000 1.119 259 N HN 0.562 nan 8.380 nan 0.000 0.561 260 L N 0.422 121.636 121.223 -0.015 0.000 2.559 260 L HA -0.041 4.300 4.340 0.001 0.000 0.282 260 L C 0.362 177.232 176.870 0.000 0.000 1.232 260 L CA 0.773 55.599 54.840 -0.024 0.000 0.885 260 L CB 0.389 42.351 42.059 -0.161 0.000 1.131 260 L HN -0.088 nan 8.230 nan 0.000 0.498 261 K N 4.587 125.019 120.400 0.054 0.000 2.259 261 K HA 0.764 5.084 4.320 0.001 0.000 0.252 261 K C -0.845 175.805 176.600 0.083 0.000 0.936 261 K CA -0.468 55.854 56.287 0.058 0.000 0.810 261 K CB 1.964 34.495 32.500 0.052 0.000 1.143 261 K HN 0.681 nan 8.250 nan 0.000 0.427 262 A N 1.991 124.834 122.820 0.038 0.000 2.430 262 A HA 0.674 4.994 4.320 0.001 0.000 0.300 262 A C -1.103 176.442 177.584 -0.065 0.000 1.124 262 A CA -0.635 51.376 52.037 -0.043 0.000 0.766 262 A CB 1.434 20.361 19.000 -0.122 0.000 1.328 262 A HN 0.612 nan 8.150 nan 0.000 0.424 263 Q N 0.324 120.049 119.800 -0.124 0.000 2.365 263 Q HA 0.405 4.746 4.340 0.001 0.000 0.269 263 Q C -1.007 175.025 176.000 0.054 0.000 1.061 263 Q CA -0.580 55.230 55.803 0.011 0.000 0.816 263 Q CB 2.473 31.276 28.738 0.109 0.000 1.325 263 Q HN 0.770 nan 8.270 nan 0.000 0.446 264 Q N 2.690 122.529 119.800 0.064 0.000 2.274 264 Q HA 0.460 4.800 4.340 0.001 0.000 0.256 264 Q C -1.053 174.989 176.000 0.070 0.000 0.927 264 Q CA -0.362 55.469 55.803 0.047 0.000 0.939 264 Q CB 0.593 29.354 28.738 0.039 0.000 1.201 264 Q HN 0.563 nan 8.270 nan 0.000 0.426 265 I N -0.406 120.170 120.570 0.010 0.000 3.108 265 I HA 0.547 4.717 4.170 0.001 0.000 0.312 265 I C -1.230 174.858 176.117 -0.048 0.000 1.095 265 I CA -1.026 60.258 61.300 -0.028 0.000 1.000 265 I CB 1.902 39.773 38.000 -0.215 0.000 1.229 265 I HN 0.637 nan 8.210 nan 0.000 0.454 266 H N 2.049 121.049 119.070 -0.116 0.000 2.495 266 H HA 0.819 5.375 4.556 0.001 0.000 0.348 266 H C -1.657 173.599 175.328 -0.121 0.000 1.113 266 H CA -0.562 55.428 56.048 -0.097 0.000 1.195 266 H CB 1.328 31.067 29.762 -0.037 0.000 1.521 266 H HN 0.683 nan 8.280 nan 0.000 0.509 267 L N 4.342 125.152 121.223 -0.689 0.000 2.333 267 L HA 0.679 5.019 4.340 0.001 0.000 0.269 267 L C 0.505 177.043 176.870 -0.553 0.000 1.010 267 L CA -0.342 54.220 54.840 -0.464 0.000 0.818 267 L CB 1.924 43.788 42.059 -0.326 0.000 1.306 267 L HN 1.062 nan 8.230 nan 0.000 0.430 268 G N 0.000 108.687 108.800 -0.189 0.000 5.446 268 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 268 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 268 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 268 G HN 0.000 nan 8.290 nan 0.000 0.925