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 2g0w_1_A DATA FIRST_RESID 10 DATA SEQUENCE KCPITISSYT LGTEVSFPKR VKVAAENGFD GIGLRAENYV DALAAGLTDE DATA SEQUENCE DXLRILDEHN XKVTEVEYIT QWGTAEDRTA EQQKKEQTTF HXARLFGVKH DATA SEQUENCE INCGLLEKIP EEQIIVALGE LCDRAEELII GLEFXPYSGV ADLQAAWRVA DATA SEQUENCE EACGRDNAQL ICDTWHWARA NQTAESIKNV PADRIVSIQL CDVHETPYKE DATA SEQUENCE LREESLHDRL APGEGYGDTV GFAKILKEHG VNPRVXGVEV ISDSXVATGL DATA SEQUENCE EYAALKVYNA TKKVLDEAWP EISPR 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.566 176.600 -0.057 0.000 0.988 10 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 10 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 11 C N 5.523 124.773 119.300 -0.082 0.000 2.781 11 C HA 0.511 4.969 4.460 -0.003 0.000 0.348 11 C C -2.660 172.283 174.990 -0.079 0.000 1.051 11 C CA -1.417 57.538 59.018 -0.104 0.000 1.347 11 C CB 0.515 28.132 27.740 -0.205 0.000 1.846 11 C HN 0.569 nan 8.230 nan 0.000 0.473 12 P HA 0.187 nan 4.420 nan 0.000 0.271 12 P C -0.278 177.033 177.300 0.019 0.000 1.226 12 P CA 0.166 63.268 63.100 0.004 0.000 0.765 12 P CB 0.419 32.135 31.700 0.026 0.000 0.835 13 I N 3.757 124.355 120.570 0.048 0.000 2.436 13 I HA 0.108 4.276 4.170 -0.003 0.000 0.289 13 I C 0.753 177.027 176.117 0.260 0.000 1.083 13 I CA 0.619 61.987 61.300 0.113 0.000 1.372 13 I CB -0.438 37.609 38.000 0.078 0.000 1.408 13 I HN 0.243 nan 8.210 nan 0.000 0.516 14 T N 7.671 122.335 114.554 0.182 0.000 2.807 14 T HA 0.460 4.808 4.350 -0.003 0.000 0.279 14 T C 0.074 174.715 174.700 -0.097 0.000 0.993 14 T CA -0.411 61.727 62.100 0.064 0.000 0.970 14 T CB 1.983 70.862 68.868 0.019 0.000 0.950 14 T HN 0.423 nan 8.240 nan 0.000 0.441 15 I N 3.319 123.637 120.570 -0.421 0.000 2.301 15 I HA 0.304 4.472 4.170 -0.003 0.000 0.292 15 I C 0.356 176.274 176.117 -0.333 0.000 1.046 15 I CA -0.075 60.837 61.300 -0.647 0.000 1.282 15 I CB 0.355 37.569 38.000 -1.311 0.000 1.409 15 I HN 0.525 nan 8.210 nan 0.000 0.484 16 S N 4.453 120.028 115.700 -0.208 0.000 2.584 16 S HA -0.005 4.464 4.470 -0.003 0.000 0.270 16 S C 1.311 175.822 174.600 -0.150 0.000 1.346 16 S CA -0.077 58.042 58.200 -0.135 0.000 1.018 16 S CB 1.621 64.781 63.200 -0.066 0.000 0.899 16 S HN 0.836 nan 8.310 nan 0.000 0.542 17 S N 0.755 116.358 115.700 -0.162 0.000 2.359 17 S HA -0.198 4.270 4.470 -0.003 0.000 0.223 17 S C 1.547 176.052 174.600 -0.157 0.000 1.039 17 S CA 1.617 59.694 58.200 -0.205 0.000 1.042 17 S CB -0.586 62.434 63.200 -0.300 0.000 0.915 17 S HN 0.711 nan 8.310 nan 0.000 0.439 18 Y N 2.026 122.253 120.300 -0.121 0.000 2.421 18 Y HA -0.011 4.538 4.550 -0.003 0.000 0.292 18 Y C 2.837 178.661 175.900 -0.126 0.000 1.136 18 Y CA 1.256 59.277 58.100 -0.131 0.000 1.255 18 Y CB -1.186 37.172 38.460 -0.169 0.000 0.991 18 Y HN 0.296 nan 8.280 nan 0.000 0.552 19 T N -0.085 114.476 114.554 0.012 0.000 2.929 19 T HA -0.127 4.222 4.350 -0.003 0.000 0.271 19 T C 1.380 176.056 174.700 -0.040 0.000 1.085 19 T CA 1.140 63.216 62.100 -0.040 0.000 1.125 19 T CB -0.305 68.503 68.868 -0.100 0.000 0.874 19 T HN 0.233 nan 8.240 nan 0.000 0.494 20 L N 0.332 121.526 121.223 -0.048 0.000 2.965 20 L HA 0.419 4.757 4.340 -0.003 0.000 0.254 20 L C 1.303 178.169 176.870 -0.007 0.000 1.220 20 L CA -0.504 54.312 54.840 -0.040 0.000 1.023 20 L CB -0.309 41.699 42.059 -0.085 0.000 1.355 20 L HN 0.356 nan 8.230 nan 0.000 0.545 21 G N 1.138 109.957 108.800 0.031 0.000 2.642 21 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.231 21 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.231 21 G C 0.408 175.344 174.900 0.059 0.000 1.338 21 G CA 0.072 45.207 45.100 0.058 0.000 0.883 21 G HN 0.289 nan 8.290 nan 0.000 0.570 22 T N -3.816 110.774 114.554 0.059 0.000 3.111 22 T HA 0.515 4.863 4.350 -0.003 0.000 0.284 22 T C 1.017 175.736 174.700 0.031 0.000 0.983 22 T CA 1.019 63.149 62.100 0.051 0.000 0.900 22 T CB 0.760 69.683 68.868 0.091 0.000 1.132 22 T HN 0.438 nan 8.240 nan 0.000 0.531 23 E N 0.779 120.993 120.200 0.024 0.000 2.364 23 E HA 0.239 4.587 4.350 -0.003 0.000 0.203 23 E C 0.878 177.486 176.600 0.013 0.000 0.888 23 E CA 0.064 56.476 56.400 0.020 0.000 0.989 23 E CB 0.513 30.225 29.700 0.021 0.000 0.985 23 E HN 0.394 nan 8.360 nan 0.000 0.499 24 V N 3.356 123.272 119.914 0.004 0.000 2.694 24 V HA -0.026 4.093 4.120 -0.003 0.000 0.306 24 V C 0.605 176.700 176.094 0.002 0.000 1.054 24 V CA 0.081 62.377 62.300 -0.007 0.000 1.161 24 V CB 0.622 32.427 31.823 -0.030 0.000 0.916 24 V HN 0.334 nan 8.190 nan 0.000 0.490 25 S N 6.050 121.755 115.700 0.009 0.000 2.576 25 S HA 0.050 4.518 4.470 -0.003 0.000 0.272 25 S C 0.777 175.402 174.600 0.041 0.000 1.352 25 S CA 0.555 58.779 58.200 0.041 0.000 1.021 25 S CB 0.328 63.553 63.200 0.042 0.000 0.887 25 S HN 0.864 nan 8.310 nan 0.000 0.542 26 F N 3.142 123.072 119.950 -0.034 0.000 2.091 26 F HA 0.062 4.587 4.527 -0.003 0.000 0.299 26 F C -1.071 174.692 175.800 -0.061 0.000 1.103 26 F CA 1.460 59.434 58.000 -0.042 0.000 1.228 26 F CB -1.380 37.612 39.000 -0.013 0.000 0.984 26 F HN 0.486 nan 8.300 nan 0.000 0.477 27 P HA -0.131 nan 4.420 nan 0.000 0.221 27 P C 1.167 178.342 177.300 -0.209 0.000 1.150 27 P CA 1.523 64.561 63.100 -0.103 0.000 0.800 27 P CB -0.047 31.685 31.700 0.054 0.000 0.787 28 K N 0.345 120.660 120.400 -0.141 0.000 2.076 28 K HA -0.055 4.264 4.320 -0.003 0.000 0.204 28 K C 2.300 178.781 176.600 -0.198 0.000 1.051 28 K CA 0.956 57.164 56.287 -0.132 0.000 0.949 28 K CB -0.475 31.986 32.500 -0.065 0.000 0.726 28 K HN -0.227 nan 8.250 nan 0.000 0.443 29 R N 0.002 120.359 120.500 -0.238 0.000 2.096 29 R HA -0.136 4.203 4.340 -0.003 0.000 0.240 29 R C 1.867 177.946 176.300 -0.369 0.000 1.139 29 R CA 1.931 57.861 56.100 -0.282 0.000 0.952 29 R CB -0.409 29.712 30.300 -0.299 0.000 0.854 29 R HN 0.098 nan 8.270 nan 0.000 0.436 30 V N 1.260 120.850 119.914 -0.539 0.000 2.295 30 V HA -0.250 3.869 4.120 -0.003 0.000 0.246 30 V C 2.458 178.260 176.094 -0.487 0.000 1.049 30 V CA 2.191 64.159 62.300 -0.553 0.000 1.024 30 V CB -0.541 30.865 31.823 -0.694 0.000 0.648 30 V HN 0.419 nan 8.190 nan 0.000 0.447 31 K N -0.135 119.947 120.400 -0.531 0.000 2.057 31 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 31 K C 2.064 178.572 176.600 -0.154 0.000 1.050 31 K CA 1.492 57.535 56.287 -0.406 0.000 0.935 31 K CB -0.170 32.189 32.500 -0.235 0.000 0.715 31 K HN 0.290 nan 8.250 nan 0.000 0.439 32 V N 1.285 121.116 119.914 -0.137 0.000 2.343 32 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 32 V C 2.409 178.486 176.094 -0.028 0.000 1.051 32 V CA 1.926 64.186 62.300 -0.067 0.000 1.036 32 V CB -0.602 31.180 31.823 -0.067 0.000 0.654 32 V HN 0.513 nan 8.190 nan 0.000 0.451 33 A N 0.030 122.810 122.820 -0.066 0.000 1.883 33 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 33 A C 2.429 180.085 177.584 0.121 0.000 1.186 33 A CA 2.349 54.406 52.037 0.033 0.000 0.624 33 A CB -0.873 18.061 19.000 -0.110 0.000 0.822 33 A HN 0.573 nan 8.150 nan 0.000 0.444 34 A N -0.403 122.424 122.820 0.011 0.000 1.873 34 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 34 A C 1.903 179.490 177.584 0.005 0.000 1.186 34 A CA 1.628 53.683 52.037 0.031 0.000 0.616 34 A CB -0.625 18.417 19.000 0.069 0.000 0.823 34 A HN 0.620 nan 8.150 nan 0.000 0.442 35 E N -0.102 120.098 120.200 0.000 0.000 2.209 35 E HA -0.142 4.207 4.350 -0.003 0.000 0.196 35 E C 0.832 177.372 176.600 -0.100 0.000 0.993 35 E CA 0.995 57.378 56.400 -0.029 0.000 0.819 35 E CB -0.111 29.583 29.700 -0.011 0.000 0.745 35 E HN 0.540 nan 8.360 nan 0.000 0.477 36 N N -0.863 117.772 118.700 -0.108 0.000 2.230 36 N HA 0.035 4.774 4.740 -0.003 0.000 0.202 36 N C 0.662 175.712 175.510 -0.766 0.000 1.119 36 N CA 0.746 53.623 53.050 -0.288 0.000 0.851 36 N CB 1.629 40.079 38.487 -0.063 0.000 0.990 36 N HN 0.240 nan 8.380 nan 0.000 0.497 37 G N 0.689 109.177 108.800 -0.521 0.000 2.159 37 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.227 37 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.227 37 G C -0.126 174.580 174.900 -0.323 0.000 0.986 37 G CA -0.498 44.250 45.100 -0.587 0.000 0.651 37 G HN 0.192 nan 8.290 nan 0.000 0.523 38 F N 1.558 121.481 119.950 -0.046 0.000 2.429 38 F HA 0.387 4.912 4.527 -0.002 0.000 0.348 38 F C 1.476 177.281 175.800 0.007 0.000 1.109 38 F CA -0.092 57.931 58.000 0.039 0.000 1.232 38 F CB 0.726 39.732 39.000 0.009 0.000 1.157 38 F HN -0.048 nan 8.300 nan 0.000 0.564 39 D N 1.175 121.700 120.400 0.209 0.000 2.289 39 D HA 0.135 4.774 4.640 -0.003 0.000 0.207 39 D C 0.923 177.274 176.300 0.085 0.000 0.966 39 D CA 0.761 54.826 54.000 0.109 0.000 0.868 39 D CB 0.357 41.203 40.800 0.077 0.000 0.943 39 D HN 0.623 nan 8.370 nan 0.000 0.514 40 G N 0.360 109.219 108.800 0.098 0.000 2.660 40 G HA2 0.540 4.498 3.960 -0.003 0.000 0.290 40 G HA3 0.540 4.498 3.960 -0.003 0.000 0.290 40 G C -1.212 173.654 174.900 -0.055 0.000 1.432 40 G CA -0.838 44.270 45.100 0.012 0.000 0.807 40 G HN 0.085 nan 8.290 nan 0.000 0.485 41 I N -1.272 119.223 120.570 -0.125 0.000 2.648 41 I HA 0.891 5.060 4.170 -0.003 0.000 0.304 41 I C 0.486 176.504 176.117 -0.165 0.000 1.009 41 I CA -1.171 60.016 61.300 -0.189 0.000 1.114 41 I CB 2.262 40.115 38.000 -0.245 0.000 1.293 41 I HN 0.654 nan 8.210 nan 0.000 0.449 42 G N 4.827 113.529 108.800 -0.164 0.000 2.425 42 G HA2 0.649 4.607 3.960 -0.003 0.000 0.302 42 G HA3 0.649 4.607 3.960 -0.003 0.000 0.302 42 G C -1.024 173.789 174.900 -0.145 0.000 1.159 42 G CA -0.772 44.246 45.100 -0.137 0.000 0.865 42 G HN 0.612 nan 8.290 nan 0.000 0.515 43 L N 1.116 122.266 121.223 -0.121 0.000 2.410 43 L HA 0.458 4.796 4.340 -0.003 0.000 0.270 43 L C 0.224 177.053 176.870 -0.067 0.000 0.983 43 L CA -0.832 53.960 54.840 -0.081 0.000 0.822 43 L CB 2.458 44.487 42.059 -0.050 0.000 1.285 43 L HN 0.530 nan 8.230 nan 0.000 0.409 44 R N 1.138 121.583 120.500 -0.091 0.000 2.531 44 R HA 0.359 4.698 4.340 -0.003 0.000 0.273 44 R C 1.079 177.393 176.300 0.023 0.000 1.070 44 R CA 0.173 56.227 56.100 -0.076 0.000 1.112 44 R CB 1.195 31.378 30.300 -0.195 0.000 1.049 44 R HN 0.816 nan 8.270 nan 0.000 0.508 45 A N 2.266 125.112 122.820 0.045 0.000 1.948 45 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 45 A C 1.712 179.381 177.584 0.142 0.000 1.177 45 A CA 1.788 53.891 52.037 0.110 0.000 0.636 45 A CB -0.370 18.674 19.000 0.072 0.000 0.815 45 A HN 0.829 nan 8.150 nan 0.000 0.449 46 E N 0.256 120.497 120.200 0.068 0.000 2.085 46 E HA -0.178 4.171 4.350 -0.003 0.000 0.194 46 E C 1.789 178.420 176.600 0.053 0.000 0.994 46 E CA 1.652 58.081 56.400 0.050 0.000 0.801 46 E CB -0.422 29.291 29.700 0.022 0.000 0.743 46 E HN 0.824 nan 8.360 nan 0.000 0.453 47 N N -0.822 117.910 118.700 0.053 0.000 2.166 47 N HA -0.205 4.534 4.740 -0.003 0.000 0.186 47 N C 1.638 177.220 175.510 0.121 0.000 1.019 47 N CA 0.984 54.079 53.050 0.075 0.000 0.856 47 N CB -0.194 38.339 38.487 0.076 0.000 0.993 47 N HN 0.174 nan 8.380 nan 0.000 0.426 48 Y N 1.680 121.999 120.300 0.032 0.000 2.184 48 Y HA -0.092 4.456 4.550 -0.002 0.000 0.290 48 Y C 2.116 178.022 175.900 0.010 0.000 1.129 48 Y CA 0.877 58.997 58.100 0.033 0.000 1.144 48 Y CB -0.460 38.049 38.460 0.081 0.000 0.995 48 Y HN -0.207 nan 8.280 nan 0.000 0.513 49 V N 0.843 120.709 119.914 -0.079 0.000 2.343 49 V HA -0.299 3.820 4.120 -0.003 0.000 0.247 49 V C 2.000 178.017 176.094 -0.128 0.000 1.051 49 V CA 2.246 64.464 62.300 -0.138 0.000 1.036 49 V CB -0.671 31.147 31.823 -0.008 0.000 0.654 49 V HN 0.403 nan 8.190 nan 0.000 0.451 50 D N 0.359 120.722 120.400 -0.062 0.000 2.144 50 D HA -0.126 4.512 4.640 -0.003 0.000 0.199 50 D C 2.211 178.472 176.300 -0.065 0.000 0.984 50 D CA 1.646 55.622 54.000 -0.041 0.000 0.834 50 D CB -0.273 40.527 40.800 0.001 0.000 0.955 50 D HN 0.463 nan 8.370 nan 0.000 0.465 51 A N 0.649 123.408 122.820 -0.101 0.000 1.873 51 A HA -0.088 4.230 4.320 -0.003 0.000 0.215 51 A C 2.414 179.891 177.584 -0.178 0.000 1.186 51 A CA 0.779 52.743 52.037 -0.122 0.000 0.616 51 A CB -0.758 18.128 19.000 -0.191 0.000 0.823 51 A HN 0.180 nan 8.150 nan 0.000 0.442 52 L N -0.567 120.484 121.223 -0.286 0.000 2.012 52 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 52 L C 3.092 179.876 176.870 -0.144 0.000 1.073 52 L CA 1.219 55.908 54.840 -0.252 0.000 0.748 52 L CB -0.652 41.201 42.059 -0.343 0.000 0.891 52 L HN 0.427 nan 8.230 nan 0.000 0.431 53 A N 0.063 122.812 122.820 -0.119 0.000 1.978 53 A HA -0.166 4.153 4.320 -0.003 0.000 0.220 53 A C 2.333 179.887 177.584 -0.050 0.000 1.170 53 A CA 1.748 53.743 52.037 -0.070 0.000 0.636 53 A CB -0.651 18.318 19.000 -0.052 0.000 0.810 53 A HN 0.427 nan 8.150 nan 0.000 0.448 54 A N -1.990 120.801 122.820 -0.049 0.000 2.235 54 A HA 0.410 4.728 4.320 -0.003 0.000 0.208 54 A C 1.727 179.295 177.584 -0.027 0.000 1.172 54 A CA 1.195 53.217 52.037 -0.026 0.000 0.786 54 A CB -0.913 18.081 19.000 -0.009 0.000 0.804 54 A HN 1.902 nan 8.150 nan 0.000 0.479 55 G N -1.561 107.212 108.800 -0.045 0.000 2.159 55 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.227 55 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.227 55 G C 0.056 174.931 174.900 -0.042 0.000 0.986 55 G CA 0.118 45.195 45.100 -0.038 0.000 0.651 55 G HN 0.385 nan 8.290 nan 0.000 0.523 56 L N 1.621 122.807 121.223 -0.061 0.000 2.395 56 L HA 0.611 4.950 4.340 -0.003 0.000 0.269 56 L C 1.367 178.177 176.870 -0.100 0.000 1.133 56 L CA 0.163 54.961 54.840 -0.070 0.000 0.812 56 L CB 1.282 43.286 42.059 -0.092 0.000 1.125 56 L HN 0.414 nan 8.230 nan 0.000 0.452 57 T N -3.021 111.491 114.554 -0.070 0.000 2.948 57 T HA 0.222 4.571 4.350 -0.003 0.000 0.285 57 T C 0.587 175.260 174.700 -0.046 0.000 1.019 57 T CA -0.832 61.233 62.100 -0.059 0.000 1.013 57 T CB 1.657 70.509 68.868 -0.026 0.000 1.117 57 T HN 0.473 nan 8.240 nan 0.000 0.533 58 D N 0.742 121.140 120.400 -0.003 0.000 2.126 58 D HA -0.117 4.521 4.640 -0.003 0.000 0.190 58 D C 1.902 178.197 176.300 -0.008 0.000 1.001 58 D CA 1.726 55.738 54.000 0.019 0.000 0.841 58 D CB -0.264 40.565 40.800 0.049 0.000 0.949 58 D HN 0.762 nan 8.370 nan 0.000 0.446 59 E N 0.976 121.177 120.200 0.000 0.000 2.070 59 E HA -0.093 4.255 4.350 -0.003 0.000 0.197 59 E C 0.634 177.255 176.600 0.037 0.000 1.004 59 E CA 0.903 57.311 56.400 0.014 0.000 0.805 59 E CB -0.088 29.619 29.700 0.011 0.000 0.744 59 E HN 0.370 nan 8.360 nan 0.000 0.451 63 R N 1.501 122.089 120.500 0.147 0.000 2.083 63 R HA -0.111 4.227 4.340 -0.003 0.000 0.237 63 R C 2.072 178.471 176.300 0.165 0.000 1.137 63 R CA 2.146 58.322 56.100 0.126 0.000 0.951 63 R CB -0.176 30.182 30.300 0.096 0.000 0.851 63 R HN 0.317 nan 8.270 nan 0.000 0.434 64 I N 0.853 121.560 120.570 0.228 0.000 2.179 64 I HA -0.320 3.848 4.170 -0.003 0.000 0.242 64 I C 2.277 178.567 176.117 0.288 0.000 1.088 64 I CA 1.224 62.694 61.300 0.283 0.000 1.357 64 I CB -0.239 37.976 38.000 0.360 0.000 1.051 64 I HN 0.219 nan 8.210 nan 0.000 0.409 65 L N 0.160 121.545 121.223 0.271 0.000 2.012 65 L HA -0.281 4.057 4.340 -0.003 0.000 0.210 65 L C 2.229 179.198 176.870 0.166 0.000 1.073 65 L CA 1.420 56.373 54.840 0.189 0.000 0.748 65 L CB -0.739 41.445 42.059 0.209 0.000 0.891 65 L HN 0.275 nan 8.230 nan 0.000 0.431 66 D N -0.123 120.368 120.400 0.152 0.000 2.117 66 D HA -0.182 4.457 4.640 -0.003 0.000 0.197 66 D C 2.138 178.485 176.300 0.078 0.000 0.987 66 D CA 1.110 55.172 54.000 0.104 0.000 0.829 66 D CB -0.049 40.803 40.800 0.088 0.000 0.961 66 D HN 0.399 nan 8.370 nan 0.000 0.460 67 E N -0.335 119.918 120.200 0.087 0.000 2.160 67 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 67 E C 1.255 177.770 176.600 -0.142 0.000 0.991 67 E CA 0.771 57.164 56.400 -0.011 0.000 0.810 67 E CB 0.002 29.704 29.700 0.004 0.000 0.742 67 E HN 0.520 nan 8.360 nan 0.000 0.466 68 H N -0.128 118.951 119.070 0.015 0.000 2.520 68 H HA 0.111 4.666 4.556 -0.003 0.000 0.284 68 H C 0.308 175.636 175.328 0.000 0.000 1.037 68 H CA -0.183 55.864 56.048 -0.002 0.000 1.168 68 H CB 0.092 29.841 29.762 -0.021 0.000 1.497 68 H HN 0.082 nan 8.280 nan 0.000 0.547 72 V N 2.230 122.073 119.914 -0.118 0.000 2.432 72 V HA 0.156 4.274 4.120 -0.003 0.000 0.271 72 V C 1.035 177.073 176.094 -0.093 0.000 1.046 72 V CA 0.311 62.466 62.300 -0.242 0.000 0.945 72 V CB 0.885 32.278 31.823 -0.716 0.000 0.992 72 V HN 1.020 nan 8.190 nan 0.000 0.471 73 T N 0.634 115.146 114.554 -0.070 0.000 3.040 73 T HA 0.319 4.667 4.350 -0.003 0.000 0.266 73 T C 0.155 174.843 174.700 -0.021 0.000 1.005 73 T CA -0.187 61.907 62.100 -0.010 0.000 0.906 73 T CB 0.234 69.114 68.868 0.019 0.000 1.082 73 T HN 0.620 nan 8.240 nan 0.000 0.531 74 E N 0.618 120.771 120.200 -0.077 0.000 2.308 74 E HA 0.579 4.928 4.350 -0.003 0.000 0.275 74 E C -2.017 174.511 176.600 -0.120 0.000 0.890 74 E CA -0.798 55.535 56.400 -0.112 0.000 0.754 74 E CB 2.576 32.254 29.700 -0.037 0.000 1.207 74 E HN 0.055 nan 8.360 nan 0.000 0.426 75 V N 4.097 123.925 119.914 -0.144 0.000 2.638 75 V HA 0.505 4.624 4.120 -0.003 0.000 0.306 75 V C -0.644 175.429 176.094 -0.035 0.000 1.052 75 V CA -0.464 61.790 62.300 -0.077 0.000 0.885 75 V CB 1.685 33.474 31.823 -0.058 0.000 0.999 75 V HN 0.823 nan 8.190 nan 0.000 0.424 76 E N 3.800 124.007 120.200 0.011 0.000 2.447 76 E HA 0.572 4.920 4.350 -0.003 0.000 0.279 76 E C -2.132 174.530 176.600 0.103 0.000 1.053 76 E CA -0.943 55.520 56.400 0.106 0.000 0.840 76 E CB 2.475 32.306 29.700 0.219 0.000 1.409 76 E HN 0.418 nan 8.360 nan 0.000 0.461 77 Y N 0.907 121.197 120.300 -0.016 0.000 2.346 77 Y HA 0.471 5.019 4.550 -0.003 0.000 0.332 77 Y C -1.207 174.729 175.900 0.059 0.000 0.985 77 Y CA -0.908 57.211 58.100 0.032 0.000 1.112 77 Y CB 1.328 39.824 38.460 0.060 0.000 1.170 77 Y HN 0.544 nan 8.280 nan 0.000 0.447 78 I N 6.707 127.165 120.570 -0.186 0.000 2.352 78 I HA 0.343 4.512 4.170 -0.003 0.000 0.290 78 I C 0.230 176.371 176.117 0.039 0.000 1.036 78 I CA 0.116 61.373 61.300 -0.071 0.000 1.336 78 I CB 0.817 38.753 38.000 -0.108 0.000 1.407 78 I HN 0.761 nan 8.210 nan 0.000 0.497 79 T N 1.123 115.801 114.554 0.207 0.000 2.716 79 T HA 0.377 4.725 4.350 -0.003 0.000 0.286 79 T C -0.173 174.609 174.700 0.138 0.000 1.052 79 T CA -0.710 61.510 62.100 0.200 0.000 1.024 79 T CB 1.708 70.670 68.868 0.156 0.000 1.349 79 T HN 0.606 nan 8.240 nan 0.000 0.525 80 Q N 0.189 119.928 119.800 -0.102 0.000 2.494 80 Q HA -0.126 4.213 4.340 -0.003 0.000 0.266 80 Q C 0.160 176.150 176.000 -0.016 0.000 1.053 80 Q CA 1.158 56.913 55.803 -0.080 0.000 1.029 80 Q CB -1.440 27.306 28.738 0.015 0.000 1.423 80 Q HN 0.905 nan 8.270 nan 0.000 0.516 81 W N -2.568 118.735 121.300 0.005 0.000 3.220 81 W HA 0.433 5.092 4.660 -0.002 0.000 0.328 81 W C 0.994 177.521 176.519 0.014 0.000 1.205 81 W CA 0.386 57.736 57.345 0.007 0.000 1.773 81 W CB -0.389 29.073 29.460 0.003 0.000 1.086 81 W HN 0.139 nan 8.180 nan 0.000 0.622 82 G N 1.958 110.576 108.800 -0.303 0.000 2.511 82 G HA2 0.000 3.958 3.960 -0.003 0.000 0.217 82 G HA3 0.000 3.958 3.960 -0.003 0.000 0.217 82 G C 0.506 175.378 174.900 -0.047 0.000 1.133 82 G CA 1.556 46.515 45.100 -0.236 0.000 0.792 82 G HN 0.213 nan 8.290 nan 0.000 0.539 83 T N -4.546 109.993 114.554 -0.025 0.000 2.916 83 T HA 0.647 4.996 4.350 -0.003 0.000 0.305 83 T C 1.181 175.896 174.700 0.025 0.000 1.119 83 T CA 0.306 62.407 62.100 0.001 0.000 1.008 83 T CB 1.825 70.681 68.868 -0.021 0.000 1.129 83 T HN 0.268 nan 8.240 nan 0.000 0.480 84 A N 1.459 124.298 122.820 0.030 0.000 1.903 84 A HA -0.018 4.301 4.320 -0.003 0.000 0.219 84 A C 2.492 180.091 177.584 0.024 0.000 1.191 84 A CA 2.864 54.921 52.037 0.032 0.000 0.638 84 A CB -1.816 17.200 19.000 0.027 0.000 0.823 84 A HN 1.374 nan 8.150 nan 0.000 0.451 85 E N -0.373 119.835 120.200 0.014 0.000 2.204 85 E HA -0.225 4.124 4.350 -0.003 0.000 0.195 85 E C 1.593 178.199 176.600 0.010 0.000 0.990 85 E CA 1.594 58.000 56.400 0.010 0.000 0.821 85 E CB -0.732 28.971 29.700 0.005 0.000 0.750 85 E HN 0.708 nan 8.360 nan 0.000 0.477 86 D N -0.416 119.988 120.400 0.007 0.000 2.213 86 D HA 0.006 4.645 4.640 -0.003 0.000 0.205 86 D C 0.851 177.166 176.300 0.026 0.000 0.961 86 D CA 0.330 54.333 54.000 0.005 0.000 0.853 86 D CB -0.050 40.736 40.800 -0.024 0.000 0.967 86 D HN 0.303 nan 8.370 nan 0.000 0.496 87 R N 1.812 122.337 120.500 0.041 0.000 4.164 87 R HA 0.104 4.442 4.340 -0.003 0.000 0.195 87 R C 0.541 176.866 176.300 0.042 0.000 1.712 87 R CA -0.065 56.069 56.100 0.058 0.000 1.457 87 R CB -0.326 30.020 30.300 0.077 0.000 1.387 87 R HN 0.158 nan 8.270 nan 0.000 0.785 88 T N -2.814 111.760 114.554 0.033 0.000 2.732 88 T HA 0.234 4.583 4.350 -0.003 0.000 0.287 88 T C 1.594 176.309 174.700 0.024 0.000 0.993 88 T CA -0.256 61.859 62.100 0.025 0.000 0.966 88 T CB 1.354 70.235 68.868 0.021 0.000 1.047 88 T HN 0.278 nan 8.240 nan 0.000 0.527 89 A N -0.015 122.816 122.820 0.018 0.000 1.969 89 A HA 0.016 4.334 4.320 -0.003 0.000 0.218 89 A C 2.437 180.027 177.584 0.011 0.000 1.169 89 A CA 1.461 53.507 52.037 0.015 0.000 0.635 89 A CB -1.127 17.881 19.000 0.012 0.000 0.810 89 A HN 0.824 nan 8.150 nan 0.000 0.445 90 E N -0.916 119.292 120.200 0.013 0.000 2.072 90 E HA -0.164 4.185 4.350 -0.003 0.000 0.190 90 E C 2.321 178.928 176.600 0.012 0.000 0.982 90 E CA 0.958 57.365 56.400 0.012 0.000 0.803 90 E CB -0.466 29.244 29.700 0.016 0.000 0.755 90 E HN 0.729 nan 8.360 nan 0.000 0.453 91 Q N 0.155 119.966 119.800 0.019 0.000 2.030 91 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 91 Q C 2.248 178.249 176.000 0.002 0.000 0.986 91 Q CA 1.676 57.493 55.803 0.024 0.000 0.843 91 Q CB -0.229 28.535 28.738 0.043 0.000 0.904 91 Q HN 0.351 nan 8.270 nan 0.000 0.420 92 Q N 0.390 120.194 119.800 0.005 0.000 2.124 92 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 92 Q C 2.002 177.975 176.000 -0.044 0.000 0.977 92 Q CA 1.103 56.900 55.803 -0.011 0.000 0.850 92 Q CB -0.252 28.495 28.738 0.016 0.000 0.901 92 Q HN 0.365 nan 8.270 nan 0.000 0.429 93 K N 1.089 121.473 120.400 -0.027 0.000 2.057 93 K HA -0.183 4.136 4.320 -0.003 0.000 0.207 93 K C 2.067 178.633 176.600 -0.057 0.000 1.049 93 K CA 1.350 57.619 56.287 -0.030 0.000 0.931 93 K CB 0.033 32.528 32.500 -0.008 0.000 0.714 93 K HN -0.022 nan 8.250 nan 0.000 0.440 94 K N 0.826 121.193 120.400 -0.054 0.000 2.025 94 K HA -0.155 4.164 4.320 -0.003 0.000 0.207 94 K C 1.835 178.325 176.600 -0.183 0.000 1.049 94 K CA 1.576 57.823 56.287 -0.066 0.000 0.933 94 K CB 0.048 32.535 32.500 -0.021 0.000 0.714 94 K HN 0.190 nan 8.250 nan 0.000 0.438 95 E N 0.193 120.239 120.200 -0.256 0.000 2.033 95 E HA -0.249 4.099 4.350 -0.003 0.000 0.199 95 E C 2.239 178.268 176.600 -0.952 0.000 1.011 95 E CA 1.411 57.452 56.400 -0.598 0.000 0.815 95 E CB 0.003 29.410 29.700 -0.489 0.000 0.755 95 E HN 0.327 nan 8.360 nan 0.000 0.451 96 Q N -0.096 119.405 119.800 -0.498 0.000 2.096 96 Q HA -0.145 4.193 4.340 -0.003 0.000 0.204 96 Q C 2.338 178.262 176.000 -0.127 0.000 0.982 96 Q CA 1.635 57.295 55.803 -0.238 0.000 0.850 96 Q CB -0.627 28.086 28.738 -0.042 0.000 0.901 96 Q HN 0.318 nan 8.270 nan 0.000 0.422 97 T N 0.961 115.446 114.554 -0.116 0.000 2.708 97 T HA -0.154 4.194 4.350 -0.003 0.000 0.266 97 T C 2.057 176.707 174.700 -0.083 0.000 1.037 97 T CA 2.181 64.262 62.100 -0.031 0.000 1.146 97 T CB -0.564 68.321 68.868 0.029 0.000 0.865 97 T HN 0.633 nan 8.240 nan 0.000 0.435 98 T N 0.875 115.330 114.554 -0.166 0.000 2.759 98 T HA -0.121 4.227 4.350 -0.003 0.000 0.269 98 T C 1.688 176.395 174.700 0.012 0.000 1.042 98 T CA 0.992 63.018 62.100 -0.123 0.000 1.140 98 T CB -0.736 68.043 68.868 -0.147 0.000 0.864 98 T HN 0.216 nan 8.240 nan 0.000 0.455 99 F N 1.700 121.629 119.950 -0.035 0.000 2.102 99 F HA 0.176 4.701 4.527 -0.003 0.000 0.298 99 F C 1.794 177.565 175.800 -0.048 0.000 1.105 99 F CA -0.010 57.968 58.000 -0.038 0.000 1.239 99 F CB -1.675 37.316 39.000 -0.015 0.000 0.991 99 F HN 0.374 nan 8.300 nan 0.000 0.474 103 R N -0.132 120.290 120.500 -0.130 0.000 2.083 103 R HA -0.136 4.202 4.340 -0.003 0.000 0.237 103 R C 2.078 178.234 176.300 -0.240 0.000 1.137 103 R CA 1.792 57.800 56.100 -0.154 0.000 0.951 103 R CB -0.507 29.710 30.300 -0.139 0.000 0.851 103 R HN 0.493 nan 8.270 nan 0.000 0.434 104 L N 0.135 121.078 121.223 -0.466 0.000 1.990 104 L HA -0.164 4.174 4.340 -0.003 0.000 0.213 104 L C 1.572 178.170 176.870 -0.453 0.000 1.072 104 L CA 1.882 56.357 54.840 -0.608 0.000 0.755 104 L CB -0.351 41.067 42.059 -1.069 0.000 0.889 104 L HN 0.035 nan 8.230 nan 0.000 0.432 105 F N -0.004 119.869 119.950 -0.128 0.000 2.727 105 F HA 0.395 4.921 4.527 -0.003 0.000 0.302 105 F C 1.814 177.589 175.800 -0.041 0.000 1.097 105 F CA 0.195 58.157 58.000 -0.062 0.000 1.330 105 F CB -0.489 38.478 39.000 -0.055 0.000 1.084 105 F HN 0.233 nan 8.300 nan 0.000 0.578 106 G N 0.819 109.664 108.800 0.075 0.000 2.147 106 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.244 106 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.244 106 G C 0.006 174.939 174.900 0.055 0.000 1.005 106 G CA 0.126 45.255 45.100 0.047 0.000 0.713 106 G HN 0.143 nan 8.290 nan 0.000 0.515 107 V N 0.430 120.378 119.914 0.057 0.000 2.583 107 V HA 0.394 4.513 4.120 -0.003 0.000 0.287 107 V C 1.292 177.403 176.094 0.028 0.000 1.051 107 V CA -0.106 62.214 62.300 0.033 0.000 1.010 107 V CB 1.631 33.444 31.823 -0.017 0.000 0.988 107 V HN 0.168 nan 8.190 nan 0.000 0.478 108 K N 2.697 123.149 120.400 0.086 0.000 2.352 108 K HA 0.142 4.460 4.320 -0.003 0.000 0.194 108 K C 0.539 177.223 176.600 0.141 0.000 1.038 108 K CA 0.565 56.913 56.287 0.102 0.000 1.023 108 K CB -0.060 32.509 32.500 0.116 0.000 0.840 108 K HN 0.941 nan 8.250 nan 0.000 0.519 109 H N -1.598 117.486 119.070 0.023 0.000 2.895 109 H HA 0.526 5.081 4.556 -0.002 0.000 0.373 109 H C -0.932 174.423 175.328 0.044 0.000 1.174 109 H CA -1.002 55.063 56.048 0.028 0.000 1.144 109 H CB 1.324 31.104 29.762 0.031 0.000 1.793 109 H HN -0.212 nan 8.280 nan 0.000 0.551 110 I N 2.310 122.874 120.570 -0.011 0.000 2.498 110 I HA 0.156 4.324 4.170 -0.003 0.000 0.290 110 I C -0.555 175.576 176.117 0.024 0.000 1.032 110 I CA -0.997 60.275 61.300 -0.046 0.000 1.073 110 I CB 1.790 39.807 38.000 0.029 0.000 1.251 110 I HN 0.430 nan 8.210 nan 0.000 0.426 111 N N 4.728 123.452 118.700 0.040 0.000 2.492 111 N HA 0.308 5.047 4.740 -0.003 0.000 0.262 111 N C -1.026 174.373 175.510 -0.185 0.000 1.202 111 N CA -0.099 53.013 53.050 0.103 0.000 0.926 111 N CB 0.798 39.483 38.487 0.331 0.000 1.078 111 N HN 0.488 nan 8.380 nan 0.000 0.454 112 C N 0.319 119.434 119.300 -0.307 0.000 2.880 112 C HA 0.876 5.334 4.460 -0.003 0.000 0.320 112 C C 0.511 175.319 174.990 -0.303 0.000 1.176 112 C CA -0.924 57.824 59.018 -0.451 0.000 1.390 112 C CB 1.527 29.150 27.740 -0.196 0.000 1.846 112 C HN 0.797 nan 8.230 nan 0.000 0.478 113 G N 0.898 109.565 108.800 -0.221 0.000 2.690 113 G HA2 0.696 4.654 3.960 -0.003 0.000 0.293 113 G HA3 0.696 4.654 3.960 -0.003 0.000 0.293 113 G C -2.220 172.804 174.900 0.206 0.000 1.399 113 G CA -0.417 44.778 45.100 0.159 0.000 0.890 113 G HN 0.647 nan 8.290 nan 0.000 0.485 114 L N 1.844 123.113 121.223 0.078 0.000 2.388 114 L HA 0.480 4.818 4.340 -0.003 0.000 0.267 114 L C 0.697 177.506 176.870 -0.101 0.000 0.995 114 L CA -0.705 54.008 54.840 -0.212 0.000 0.864 114 L CB 1.428 43.215 42.059 -0.454 0.000 1.216 114 L HN 0.503 nan 8.230 nan 0.000 0.430 115 L N 2.300 123.492 121.223 -0.052 0.000 2.093 115 L HA 0.132 4.471 4.340 -0.003 0.000 0.208 115 L C 0.575 177.441 176.870 -0.005 0.000 1.085 115 L CA 1.212 56.073 54.840 0.035 0.000 0.755 115 L CB -0.143 41.971 42.059 0.091 0.000 0.904 115 L HN 0.615 nan 8.230 nan 0.000 0.435 116 E N 0.698 120.849 120.200 -0.081 0.000 2.376 116 E HA 0.052 4.400 4.350 -0.003 0.000 0.266 116 E C -0.175 176.382 176.600 -0.071 0.000 1.009 116 E CA 0.477 56.832 56.400 -0.074 0.000 0.902 116 E CB 0.278 29.910 29.700 -0.115 0.000 0.972 116 E HN 0.089 nan 8.360 nan 0.000 0.439 117 K N 3.893 124.274 120.400 -0.031 0.000 2.180 117 K HA 0.224 4.543 4.320 -0.003 0.000 0.250 117 K C 0.033 176.616 176.600 -0.027 0.000 1.135 117 K CA -0.144 56.132 56.287 -0.018 0.000 1.037 117 K CB -0.441 32.065 32.500 0.010 0.000 1.624 117 K HN 0.519 nan 8.250 nan 0.000 0.382 118 I N -1.646 118.896 120.570 -0.047 0.000 2.793 118 I HA 0.547 4.716 4.170 -0.003 0.000 0.313 118 I C -2.424 173.680 176.117 -0.021 0.000 0.998 118 I CA -3.120 58.157 61.300 -0.038 0.000 1.140 118 I CB 0.968 38.933 38.000 -0.058 0.000 1.327 118 I HN 0.100 nan 8.210 nan 0.000 0.491 119 P HA 0.040 nan 4.420 nan 0.000 0.266 119 P C 0.217 177.517 177.300 0.000 0.000 1.195 119 P CA 0.110 63.207 63.100 -0.004 0.000 0.768 119 P CB 0.612 32.310 31.700 -0.002 0.000 0.838 120 E N 1.530 121.731 120.200 0.003 0.000 2.153 120 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 120 E C 1.011 177.620 176.600 0.015 0.000 0.988 120 E CA 1.213 57.619 56.400 0.010 0.000 0.811 120 E CB 0.105 29.808 29.700 0.004 0.000 0.746 120 E HN 0.462 nan 8.360 nan 0.000 0.466 121 E N 0.280 120.485 120.200 0.009 0.000 2.153 121 E HA -0.191 4.158 4.350 -0.003 0.000 0.194 121 E C 1.968 178.583 176.600 0.024 0.000 0.988 121 E CA 0.988 57.395 56.400 0.011 0.000 0.811 121 E CB -0.010 29.693 29.700 0.005 0.000 0.746 121 E HN 0.310 nan 8.360 nan 0.000 0.466 122 Q N -0.058 119.756 119.800 0.024 0.000 2.123 122 Q HA -0.053 4.285 4.340 -0.003 0.000 0.199 122 Q C 2.151 178.189 176.000 0.063 0.000 0.966 122 Q CA 0.851 56.674 55.803 0.033 0.000 0.845 122 Q CB -0.006 28.741 28.738 0.015 0.000 0.907 122 Q HN 0.360 nan 8.270 nan 0.000 0.439 123 I N 0.415 121.021 120.570 0.060 0.000 2.179 123 I HA -0.298 3.871 4.170 -0.003 0.000 0.242 123 I C 2.117 178.341 176.117 0.179 0.000 1.088 123 I CA 1.135 62.508 61.300 0.122 0.000 1.357 123 I CB -0.296 37.759 38.000 0.092 0.000 1.051 123 I HN 0.188 nan 8.210 nan 0.000 0.409 124 I N 0.177 120.807 120.570 0.099 0.000 2.163 124 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 124 I C 2.513 178.676 176.117 0.076 0.000 1.085 124 I CA 1.358 62.701 61.300 0.071 0.000 1.347 124 I CB -0.354 37.659 38.000 0.022 0.000 1.044 124 I HN 0.031 nan 8.210 nan 0.000 0.408 125 V N 0.773 120.732 119.914 0.076 0.000 2.307 125 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 125 V C 2.644 178.800 176.094 0.104 0.000 1.045 125 V CA 1.953 64.294 62.300 0.068 0.000 1.024 125 V CB -0.973 30.883 31.823 0.054 0.000 0.651 125 V HN 0.497 nan 8.190 nan 0.000 0.449 126 A N -0.337 122.587 122.820 0.173 0.000 1.969 126 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 126 A C 2.130 179.869 177.584 0.258 0.000 1.169 126 A CA 1.831 54.029 52.037 0.270 0.000 0.635 126 A CB -0.481 18.750 19.000 0.386 0.000 0.810 126 A HN 0.438 nan 8.150 nan 0.000 0.445 127 L N 0.128 121.491 121.223 0.235 0.000 2.027 127 L HA 0.036 4.375 4.340 -0.003 0.000 0.206 127 L C 2.413 179.234 176.870 -0.082 0.000 1.074 127 L CA 2.291 57.101 54.840 -0.050 0.000 0.745 127 L CB -1.251 40.831 42.059 0.037 0.000 0.898 127 L HN 0.295 nan 8.230 nan 0.000 0.433 128 G N -0.919 107.878 108.800 -0.006 0.000 2.476 128 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.218 128 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.218 128 G C 1.427 176.314 174.900 -0.021 0.000 1.164 128 G CA 1.026 46.116 45.100 -0.016 0.000 0.768 128 G HN 0.550 nan 8.290 nan 0.000 0.560 129 E N -0.241 119.963 120.200 0.008 0.000 2.058 129 E HA -0.138 4.211 4.350 -0.003 0.000 0.194 129 E C 2.400 178.995 176.600 -0.008 0.000 0.997 129 E CA 0.991 57.401 56.400 0.016 0.000 0.801 129 E CB -0.261 29.471 29.700 0.054 0.000 0.746 129 E HN 0.335 nan 8.360 nan 0.000 0.450 130 L N 0.945 122.137 121.223 -0.051 0.000 2.042 130 L HA -0.205 4.134 4.340 -0.003 0.000 0.210 130 L C 2.166 178.975 176.870 -0.101 0.000 1.076 130 L CA 1.737 56.511 54.840 -0.110 0.000 0.749 130 L CB -0.551 41.273 42.059 -0.392 0.000 0.893 130 L HN 0.213 nan 8.230 nan 0.000 0.432 131 C N -0.171 119.052 119.300 -0.129 0.000 2.425 131 C HA -0.125 4.333 4.460 -0.003 0.000 0.277 131 C C 2.331 177.259 174.990 -0.103 0.000 1.280 131 C CA 0.677 59.627 59.018 -0.112 0.000 1.744 131 C CB -1.167 26.521 27.740 -0.087 0.000 1.989 131 C HN 0.597 nan 8.230 nan 0.000 0.491 132 D N 0.611 120.968 120.400 -0.071 0.000 2.104 132 D HA -0.123 4.516 4.640 -0.003 0.000 0.194 132 D C 2.335 178.582 176.300 -0.088 0.000 0.994 132 D CA 1.151 55.113 54.000 -0.064 0.000 0.830 132 D CB -0.487 40.294 40.800 -0.032 0.000 0.959 132 D HN 0.496 nan 8.370 nan 0.000 0.452 133 R N 0.459 120.925 120.500 -0.057 0.000 2.127 133 R HA -0.045 4.293 4.340 -0.003 0.000 0.238 133 R C 2.137 178.219 176.300 -0.363 0.000 1.134 133 R CA 1.180 57.253 56.100 -0.045 0.000 0.975 133 R CB -0.236 30.154 30.300 0.151 0.000 0.865 133 R HN 0.118 nan 8.270 nan 0.000 0.447 134 A N 0.738 123.275 122.820 -0.470 0.000 2.066 134 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 134 A C 0.653 177.888 177.584 -0.581 0.000 1.157 134 A CA 0.983 52.494 52.037 -0.876 0.000 0.670 134 A CB -0.031 18.719 19.000 -0.416 0.000 0.804 134 A HN 0.434 nan 8.150 nan 0.000 0.453 135 E N -1.586 118.416 120.200 -0.330 0.000 3.221 135 E HA -0.333 4.015 4.350 -0.003 0.000 0.410 135 E C 1.268 177.771 176.600 -0.162 0.000 1.531 135 E CA 1.373 57.649 56.400 -0.207 0.000 1.285 135 E CB -1.131 28.449 29.700 -0.201 0.000 1.542 135 E HN 0.712 nan 8.360 nan 0.000 0.482 136 E N 2.959 123.072 120.200 -0.145 0.000 2.358 136 E HA -0.043 4.305 4.350 -0.003 0.000 0.195 136 E C 0.948 177.495 176.600 -0.088 0.000 1.010 136 E CA 0.580 56.923 56.400 -0.095 0.000 0.856 136 E CB -0.108 29.549 29.700 -0.071 0.000 0.795 136 E HN 0.391 nan 8.360 nan 0.000 0.504 137 L N 1.559 122.700 121.223 -0.137 0.000 2.439 137 L HA 0.261 4.600 4.340 -0.003 0.000 0.269 137 L C 0.697 177.533 176.870 -0.057 0.000 1.179 137 L CA -0.433 54.353 54.840 -0.090 0.000 0.828 137 L CB 0.658 42.645 42.059 -0.120 0.000 1.106 137 L HN -0.047 nan 8.230 nan 0.000 0.467 138 I N 3.285 123.864 120.570 0.015 0.000 2.365 138 I HA 0.164 4.332 4.170 -0.003 0.000 0.291 138 I C -0.078 176.074 176.117 0.057 0.000 1.004 138 I CA -0.436 60.889 61.300 0.042 0.000 1.311 138 I CB 1.236 39.287 38.000 0.085 0.000 1.401 138 I HN 0.313 nan 8.210 nan 0.000 0.491 139 I N 5.699 126.279 120.570 0.017 0.000 2.322 139 I HA 0.173 4.341 4.170 -0.003 0.000 0.292 139 I C 0.897 177.040 176.117 0.043 0.000 1.060 139 I CA 0.042 61.339 61.300 -0.005 0.000 1.309 139 I CB 0.601 38.538 38.000 -0.105 0.000 1.415 139 I HN 0.615 nan 8.210 nan 0.000 0.492 140 G N 7.443 116.298 108.800 0.092 0.000 2.663 140 G HA2 0.369 4.327 3.960 -0.003 0.000 0.320 140 G HA3 0.369 4.327 3.960 -0.003 0.000 0.320 140 G C -0.407 174.563 174.900 0.116 0.000 0.937 140 G CA -0.377 44.806 45.100 0.138 0.000 1.332 140 G HN 0.474 nan 8.290 nan 0.000 0.461 141 L N 1.678 122.972 121.223 0.119 0.000 2.361 141 L HA 0.390 4.728 4.340 -0.003 0.000 0.278 141 L C 0.310 177.302 176.870 0.204 0.000 1.113 141 L CA -0.347 54.584 54.840 0.152 0.000 0.849 141 L CB 0.980 43.146 42.059 0.178 0.000 1.155 141 L HN 0.515 nan 8.230 nan 0.000 0.452 142 E N 5.388 125.703 120.200 0.192 0.000 2.092 142 E HA 0.252 4.601 4.350 -0.003 0.000 0.271 142 E C -0.634 176.024 176.600 0.097 0.000 0.919 142 E CA -0.799 55.687 56.400 0.143 0.000 0.760 142 E CB 0.593 30.404 29.700 0.185 0.000 1.106 142 E HN 0.519 nan 8.360 nan 0.000 0.408 146 Y N 1.528 121.943 120.300 0.192 0.000 2.571 146 Y HA 0.697 5.246 4.550 -0.002 0.000 0.275 146 Y C 0.663 176.621 175.900 0.098 0.000 1.179 146 Y CA -0.373 57.811 58.100 0.141 0.000 1.242 146 Y CB -0.450 38.109 38.460 0.164 0.000 1.126 146 Y HN 0.027 nan 8.280 nan 0.000 0.524 147 S N -0.953 114.756 115.700 0.015 0.000 2.798 147 S HA 0.654 5.123 4.470 -0.003 0.000 0.312 147 S C 1.243 175.859 174.600 0.027 0.000 1.122 147 S CA -0.327 57.887 58.200 0.023 0.000 0.949 147 S CB 0.964 64.110 63.200 -0.089 0.000 1.235 147 S HN 0.284 nan 8.310 nan 0.000 0.552 148 G N -0.667 108.134 108.800 0.002 0.000 2.744 148 G HA2 0.305 4.264 3.960 -0.003 0.000 0.211 148 G HA3 0.305 4.264 3.960 -0.003 0.000 0.211 148 G C -0.186 174.723 174.900 0.014 0.000 1.143 148 G CA 0.246 45.340 45.100 -0.010 0.000 0.788 148 G HN 0.678 nan 8.290 nan 0.000 0.534 149 V N 0.827 120.766 119.914 0.041 0.000 2.340 149 V HA 0.538 4.657 4.120 -0.003 0.000 0.277 149 V C 0.655 176.817 176.094 0.113 0.000 1.017 149 V CA -0.259 62.096 62.300 0.091 0.000 0.820 149 V CB 0.853 32.769 31.823 0.155 0.000 1.028 149 V HN 0.198 nan 8.190 nan 0.000 0.436 150 A N 3.392 126.256 122.820 0.074 0.000 2.147 150 A HA 0.363 4.681 4.320 -0.003 0.000 0.211 150 A C 0.642 178.265 177.584 0.065 0.000 1.160 150 A CA 1.000 53.082 52.037 0.075 0.000 0.781 150 A CB -0.014 19.009 19.000 0.040 0.000 0.842 150 A HN 0.826 nan 8.150 nan 0.000 0.475 151 D N -3.422 116.919 120.400 -0.097 0.000 2.643 151 D HA 0.226 4.864 4.640 -0.003 0.000 0.283 151 D C 0.275 176.141 176.300 -0.724 0.000 1.242 151 D CA -0.650 53.020 54.000 -0.550 0.000 0.863 151 D CB 0.099 40.681 40.800 -0.363 0.000 1.382 151 D HN -0.122 nan 8.370 nan 0.000 0.444 152 L N 0.163 120.713 121.223 -1.122 0.000 2.083 152 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 152 L C 2.015 178.835 176.870 -0.084 0.000 1.083 152 L CA 1.903 56.439 54.840 -0.507 0.000 0.752 152 L CB -0.699 41.164 42.059 -0.327 0.000 0.899 152 L HN 0.391 nan 8.230 nan 0.000 0.433 153 Q N -0.246 119.491 119.800 -0.106 0.000 2.096 153 Q HA -0.184 4.154 4.340 -0.003 0.000 0.204 153 Q C 2.302 178.338 176.000 0.059 0.000 0.982 153 Q CA 1.812 57.632 55.803 0.029 0.000 0.850 153 Q CB -0.629 28.095 28.738 -0.023 0.000 0.901 153 Q HN 0.690 nan 8.270 nan 0.000 0.422 154 A N 0.991 123.810 122.820 -0.001 0.000 1.873 154 A HA -0.067 4.252 4.320 -0.003 0.000 0.215 154 A C 2.361 179.996 177.584 0.086 0.000 1.186 154 A CA 1.884 53.937 52.037 0.026 0.000 0.616 154 A CB -0.722 18.285 19.000 0.011 0.000 0.823 154 A HN 0.370 nan 8.150 nan 0.000 0.442 155 A N -1.163 121.742 122.820 0.141 0.000 1.883 155 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 155 A C 2.182 179.932 177.584 0.277 0.000 1.186 155 A CA 1.478 53.653 52.037 0.231 0.000 0.624 155 A CB -1.040 18.154 19.000 0.323 0.000 0.822 155 A HN 0.884 nan 8.150 nan 0.000 0.444 156 W N 0.357 121.696 121.300 0.065 0.000 2.381 156 W HA -0.180 4.479 4.660 -0.001 0.000 0.301 156 W C 2.381 178.928 176.519 0.046 0.000 1.205 156 W CA 1.325 58.706 57.345 0.059 0.000 1.285 156 W CB -0.188 29.300 29.460 0.046 0.000 1.133 156 W HN 0.370 nan 8.180 nan 0.000 0.521 157 R N 0.778 121.203 120.500 -0.125 0.000 2.112 157 R HA -0.257 4.081 4.340 -0.003 0.000 0.242 157 R C 2.334 178.483 176.300 -0.252 0.000 1.137 157 R CA 3.309 59.245 56.100 -0.273 0.000 0.944 157 R CB -0.892 29.344 30.300 -0.106 0.000 0.857 157 R HN 0.268 nan 8.270 nan 0.000 0.435 158 V N -2.231 117.628 119.914 -0.092 0.000 2.453 158 V HA 0.014 4.132 4.120 -0.003 0.000 0.247 158 V C 2.185 178.244 176.094 -0.059 0.000 1.048 158 V CA 1.596 63.871 62.300 -0.041 0.000 1.049 158 V CB -0.962 30.895 31.823 0.056 0.000 0.672 158 V HN 0.387 nan 8.190 nan 0.000 0.457 159 A N 0.561 123.364 122.820 -0.028 0.000 1.902 159 A HA -0.223 4.096 4.320 -0.003 0.000 0.217 159 A C 2.332 179.821 177.584 -0.158 0.000 1.181 159 A CA 1.961 54.005 52.037 0.012 0.000 0.623 159 A CB -0.679 18.459 19.000 0.229 0.000 0.818 159 A HN 0.737 nan 8.150 nan 0.000 0.443 160 E N -0.039 119.816 120.200 -0.576 0.000 2.031 160 E HA -0.139 4.210 4.350 -0.003 0.000 0.193 160 E C 2.064 178.446 176.600 -0.364 0.000 0.994 160 E CA 1.187 57.102 56.400 -0.807 0.000 0.800 160 E CB -0.287 28.481 29.700 -1.554 0.000 0.752 160 E HN 0.503 nan 8.360 nan 0.000 0.447 161 A N 0.749 123.391 122.820 -0.296 0.000 2.015 161 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 161 A C 2.519 180.046 177.584 -0.095 0.000 1.163 161 A CA 1.262 53.199 52.037 -0.167 0.000 0.646 161 A CB -1.033 17.887 19.000 -0.133 0.000 0.806 161 A HN 0.702 nan 8.150 nan 0.000 0.448 162 C N -1.917 117.337 119.300 -0.077 0.000 2.432 162 C HA 0.367 4.825 4.460 -0.003 0.000 0.282 162 C C 2.086 177.056 174.990 -0.033 0.000 1.388 162 C CA 0.376 59.373 59.018 -0.036 0.000 1.777 162 C CB -1.410 26.319 27.740 -0.017 0.000 1.882 162 C HN 1.723 nan 8.230 nan 0.000 0.520 163 G N 0.548 109.323 108.800 -0.042 0.000 2.179 163 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.257 163 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.257 163 G C -0.201 174.696 174.900 -0.005 0.000 1.010 163 G CA 0.481 45.568 45.100 -0.022 0.000 0.736 163 G HN 0.713 nan 8.290 nan 0.000 0.513 164 R N 0.301 120.800 120.500 -0.002 0.000 2.346 164 R HA 0.521 4.859 4.340 -0.003 0.000 0.311 164 R C 0.827 177.143 176.300 0.026 0.000 0.983 164 R CA -0.817 55.284 56.100 0.002 0.000 0.880 164 R CB 0.834 31.125 30.300 -0.015 0.000 1.100 164 R HN 0.058 nan 8.270 nan 0.000 0.453 165 D N 1.108 121.524 120.400 0.027 0.000 2.310 165 D HA -0.125 4.513 4.640 -0.003 0.000 0.212 165 D C 0.563 176.889 176.300 0.043 0.000 0.965 165 D CA 0.891 54.919 54.000 0.046 0.000 0.879 165 D CB 0.192 41.012 40.800 0.033 0.000 0.921 165 D HN 0.508 nan 8.370 nan 0.000 0.510 166 N N 0.510 119.221 118.700 0.018 0.000 2.314 166 N HA 0.037 4.775 4.740 -0.003 0.000 0.200 166 N C -0.021 175.501 175.510 0.020 0.000 1.135 166 N CA -0.166 52.891 53.050 0.011 0.000 0.835 166 N CB 0.052 38.526 38.487 -0.022 0.000 0.989 166 N HN -0.134 nan 8.380 nan 0.000 0.478 167 A N 0.606 123.451 122.820 0.043 0.000 2.343 167 A HA 0.404 4.722 4.320 -0.003 0.000 0.305 167 A C 0.018 177.680 177.584 0.130 0.000 1.308 167 A CA -0.391 51.682 52.037 0.059 0.000 0.949 167 A CB 0.273 19.307 19.000 0.057 0.000 1.148 167 A HN 0.353 nan 8.150 nan 0.000 0.545 168 Q N 0.909 120.778 119.800 0.115 0.000 3.022 168 Q HA 0.796 5.134 4.340 -0.003 0.000 0.313 168 Q C -1.321 174.769 176.000 0.150 0.000 1.018 168 Q CA -0.850 55.032 55.803 0.133 0.000 0.799 168 Q CB 1.888 30.672 28.738 0.078 0.000 1.498 168 Q HN 0.681 nan 8.270 nan 0.000 0.494 169 L N 1.014 122.322 121.223 0.141 0.000 2.401 169 L HA 0.627 4.966 4.340 -0.003 0.000 0.266 169 L C -1.097 175.871 176.870 0.164 0.000 0.991 169 L CA -0.655 54.297 54.840 0.188 0.000 0.818 169 L CB 1.939 44.130 42.059 0.220 0.000 1.321 169 L HN 0.442 nan 8.230 nan 0.000 0.413 170 I N 1.213 121.903 120.570 0.201 0.000 2.433 170 I HA 0.380 4.549 4.170 -0.003 0.000 0.292 170 I C -0.804 175.441 176.117 0.214 0.000 1.001 170 I CA -0.449 60.961 61.300 0.182 0.000 1.119 170 I CB 2.138 40.247 38.000 0.182 0.000 1.289 170 I HN 0.533 nan 8.210 nan 0.000 0.438 171 C N 4.180 123.625 119.300 0.241 0.000 2.281 171 C HA 0.388 4.846 4.460 -0.003 0.000 0.323 171 C C -0.165 175.012 174.990 0.311 0.000 1.270 171 C CA -0.439 58.788 59.018 0.349 0.000 1.559 171 C CB 0.250 28.236 27.740 0.411 0.000 2.239 171 C HN 0.621 nan 8.230 nan 0.000 0.488 172 D N 2.206 122.697 120.400 0.151 0.000 2.278 172 D HA 0.225 4.863 4.640 -0.003 0.000 0.245 172 D C 1.046 177.289 176.300 -0.094 0.000 1.052 172 D CA -0.228 53.816 54.000 0.072 0.000 0.834 172 D CB 1.757 42.642 40.800 0.142 0.000 1.194 172 D HN 0.491 nan 8.370 nan 0.000 0.481 173 T N 2.597 116.896 114.554 -0.425 0.000 2.759 173 T HA -0.154 4.194 4.350 -0.003 0.000 0.269 173 T C 1.429 175.986 174.700 -0.239 0.000 1.042 173 T CA 0.992 62.607 62.100 -0.807 0.000 1.140 173 T CB -0.344 68.043 68.868 -0.803 0.000 0.864 173 T HN 0.607 nan 8.240 nan 0.000 0.455 174 W N 1.645 122.770 121.300 -0.291 0.000 2.354 174 W HA -0.184 4.474 4.660 -0.003 0.000 0.315 174 W C 2.455 178.860 176.519 -0.189 0.000 1.206 174 W CA 1.434 58.622 57.345 -0.262 0.000 1.290 174 W CB -0.320 28.905 29.460 -0.393 0.000 1.152 174 W HN 0.333 nan 8.180 nan 0.000 0.489 175 H N -1.307 117.968 119.070 0.343 0.000 2.387 175 H HA -0.238 4.316 4.556 -0.003 0.000 0.299 175 H C 1.996 177.493 175.328 0.282 0.000 1.090 175 H CA 1.695 57.864 56.048 0.201 0.000 1.332 175 H CB -1.453 28.236 29.762 -0.122 0.000 1.386 175 H HN 0.414 nan 8.280 nan 0.000 0.516 176 W N 1.905 123.326 121.300 0.202 0.000 2.355 176 W HA -0.172 4.487 4.660 -0.002 0.000 0.309 176 W C 2.361 178.972 176.519 0.153 0.000 1.206 176 W CA 2.054 59.631 57.345 0.386 0.000 1.284 176 W CB -0.332 29.321 29.460 0.321 0.000 1.145 176 W HN 0.161 nan 8.180 nan 0.000 0.502 177 A N 0.947 123.918 122.820 0.252 0.000 1.930 177 A HA -0.126 4.193 4.320 -0.003 0.000 0.217 177 A C 2.015 179.531 177.584 -0.113 0.000 1.175 177 A CA 1.139 53.204 52.037 0.046 0.000 0.627 177 A CB -0.718 18.245 19.000 -0.063 0.000 0.815 177 A HN 0.203 nan 8.150 nan 0.000 0.443 178 R N -0.557 119.803 120.500 -0.233 0.000 2.275 178 R HA 0.133 4.471 4.340 -0.003 0.000 0.199 178 R C 1.524 177.799 176.300 -0.041 0.000 0.989 178 R CA 0.910 56.859 56.100 -0.252 0.000 1.016 178 R CB -0.374 29.569 30.300 -0.596 0.000 0.918 178 R HN 0.471 nan 8.270 nan 0.000 0.473 179 A N 0.749 123.592 122.820 0.038 0.000 2.379 179 A HA 0.093 4.411 4.320 -0.003 0.000 0.236 179 A C -0.003 177.529 177.584 -0.087 0.000 1.272 179 A CA -0.286 51.771 52.037 0.034 0.000 0.886 179 A CB -0.365 18.724 19.000 0.147 0.000 0.962 179 A HN 0.433 nan 8.150 nan 0.000 0.504 180 N N 0.241 118.878 118.700 -0.105 0.000 2.727 180 N HA -0.154 4.585 4.740 -0.003 0.000 0.249 180 N C -0.485 174.869 175.510 -0.260 0.000 1.048 180 N CA 0.677 53.645 53.050 -0.137 0.000 0.714 180 N CB -0.773 37.662 38.487 -0.087 0.000 0.959 180 N HN 0.561 nan 8.380 nan 0.000 0.544 181 Q N 0.154 119.653 119.800 -0.502 0.000 2.394 181 Q HA 0.351 4.689 4.340 -0.003 0.000 0.248 181 Q C 1.109 176.725 176.000 -0.640 0.000 0.992 181 Q CA 0.453 55.745 55.803 -0.853 0.000 0.888 181 Q CB 1.109 28.762 28.738 -1.809 0.000 1.257 181 Q HN 0.506 nan 8.270 nan 0.000 0.462 182 T N -3.478 110.814 114.554 -0.436 0.000 2.693 182 T HA 0.622 4.970 4.350 -0.003 0.000 0.278 182 T C 0.964 175.704 174.700 0.066 0.000 0.994 182 T CA -0.226 61.828 62.100 -0.077 0.000 1.033 182 T CB 0.737 69.575 68.868 -0.050 0.000 1.342 182 T HN 0.415 nan 8.240 nan 0.000 0.538 183 A N 0.105 123.002 122.820 0.128 0.000 1.948 183 A HA -0.088 4.231 4.320 -0.003 0.000 0.220 183 A C 2.128 179.734 177.584 0.037 0.000 1.177 183 A CA 2.385 54.488 52.037 0.111 0.000 0.636 183 A CB -1.350 17.692 19.000 0.070 0.000 0.815 183 A HN 0.932 nan 8.150 nan 0.000 0.449 184 E N 0.271 120.468 120.200 -0.006 0.000 2.268 184 E HA -0.074 4.275 4.350 -0.003 0.000 0.195 184 E C 2.018 178.581 176.600 -0.062 0.000 0.995 184 E CA 1.147 57.530 56.400 -0.029 0.000 0.836 184 E CB -0.283 29.395 29.700 -0.036 0.000 0.763 184 E HN 0.537 nan 8.360 nan 0.000 0.491 185 S N -0.105 115.524 115.700 -0.117 0.000 2.419 185 S HA -0.135 4.333 4.470 -0.003 0.000 0.233 185 S C 1.645 176.185 174.600 -0.100 0.000 1.016 185 S CA 0.901 58.991 58.200 -0.184 0.000 0.974 185 S CB -0.184 62.754 63.200 -0.436 0.000 0.786 185 S HN 0.302 nan 8.310 nan 0.000 0.492 186 I N 1.268 121.798 120.570 -0.066 0.000 3.419 186 I HA 0.075 4.243 4.170 -0.003 0.000 0.286 186 I C 0.173 176.191 176.117 -0.166 0.000 1.268 186 I CA 0.198 61.395 61.300 -0.172 0.000 1.414 186 I CB -0.142 37.637 38.000 -0.368 0.000 1.074 186 I HN -0.113 nan 8.210 nan 0.000 0.457 187 K N 2.659 123.027 120.400 -0.053 0.000 2.504 187 K HA -0.130 4.189 4.320 -0.003 0.000 0.278 187 K C 0.584 177.217 176.600 0.056 0.000 1.025 187 K CA 0.468 56.768 56.287 0.022 0.000 1.093 187 K CB -0.218 32.297 32.500 0.024 0.000 0.873 187 K HN 0.314 nan 8.250 nan 0.000 0.483 188 N N -0.653 118.096 118.700 0.082 0.000 2.936 188 N HA -0.183 4.556 4.740 -0.003 0.000 0.236 188 N C -0.500 175.015 175.510 0.008 0.000 0.930 188 N CA 0.970 54.088 53.050 0.114 0.000 0.966 188 N CB -1.301 37.298 38.487 0.187 0.000 1.090 188 N HN 0.304 nan 8.380 nan 0.000 0.592 189 V N 2.099 121.920 119.914 -0.155 0.000 2.389 189 V HA 0.247 4.366 4.120 -0.003 0.000 0.264 189 V C -1.869 174.024 176.094 -0.335 0.000 1.049 189 V CA -1.150 60.798 62.300 -0.586 0.000 0.932 189 V CB 0.945 32.540 31.823 -0.380 0.000 1.011 189 V HN -0.072 nan 8.190 nan 0.000 0.475 190 P HA 0.094 nan 4.420 nan 0.000 0.263 190 P C 0.814 178.000 177.300 -0.191 0.000 1.195 190 P CA 0.136 63.060 63.100 -0.293 0.000 0.762 190 P CB 0.883 32.397 31.700 -0.309 0.000 0.799 191 A N 4.454 127.198 122.820 -0.127 0.000 1.958 191 A HA -0.240 4.078 4.320 -0.003 0.000 0.221 191 A C 1.565 179.117 177.584 -0.055 0.000 1.178 191 A CA 2.212 54.215 52.037 -0.057 0.000 0.642 191 A CB -1.154 17.722 19.000 -0.206 0.000 0.816 191 A HN 0.622 nan 8.150 nan 0.000 0.453 192 D N -1.746 118.602 120.400 -0.088 0.000 2.352 192 D HA -0.044 4.595 4.640 -0.003 0.000 0.232 192 D C 1.425 177.691 176.300 -0.056 0.000 1.055 192 D CA 0.224 54.189 54.000 -0.057 0.000 0.891 192 D CB -0.252 40.519 40.800 -0.048 0.000 0.897 192 D HN 0.282 nan 8.370 nan 0.000 0.529 193 R N -0.075 120.366 120.500 -0.099 0.000 2.312 193 R HA 0.299 4.638 4.340 -0.003 0.000 0.205 193 R C 0.282 176.567 176.300 -0.025 0.000 0.904 193 R CA -0.175 55.875 56.100 -0.084 0.000 1.052 193 R CB 0.413 30.553 30.300 -0.266 0.000 1.014 193 R HN 0.291 nan 8.270 nan 0.000 0.503 194 I N 1.181 121.741 120.570 -0.016 0.000 2.287 194 I HA 0.010 4.178 4.170 -0.003 0.000 0.290 194 I C 1.480 177.595 176.117 -0.002 0.000 1.069 194 I CA -0.086 61.229 61.300 0.025 0.000 1.237 194 I CB 1.743 39.772 38.000 0.049 0.000 1.418 194 I HN -0.212 nan 8.210 nan 0.000 0.481 195 V N 5.151 125.050 119.914 -0.025 0.000 2.788 195 V HA 0.026 4.144 4.120 -0.003 0.000 0.251 195 V C 0.887 176.850 176.094 -0.219 0.000 1.068 195 V CA 1.514 63.734 62.300 -0.132 0.000 1.090 195 V CB 0.269 31.989 31.823 -0.171 0.000 0.710 195 V HN 0.829 nan 8.190 nan 0.000 0.467 196 S N -1.200 114.437 115.700 -0.104 0.000 2.588 196 S HA 0.657 5.125 4.470 -0.003 0.000 0.269 196 S C -1.171 173.459 174.600 0.050 0.000 1.157 196 S CA -0.799 57.365 58.200 -0.059 0.000 0.824 196 S CB 1.925 65.090 63.200 -0.059 0.000 1.126 196 S HN 0.121 nan 8.310 nan 0.000 0.464 197 I N 0.916 121.524 120.570 0.063 0.000 2.608 197 I HA 0.484 4.652 4.170 -0.003 0.000 0.295 197 I C -0.735 175.463 176.117 0.134 0.000 1.049 197 I CA -0.586 60.793 61.300 0.131 0.000 1.063 197 I CB 2.324 40.390 38.000 0.110 0.000 1.248 197 I HN 0.652 nan 8.210 nan 0.000 0.424 198 Q N 5.774 125.680 119.800 0.176 0.000 2.321 198 Q HA 0.631 4.970 4.340 -0.003 0.000 0.270 198 Q C -1.468 174.577 176.000 0.076 0.000 1.032 198 Q CA -0.681 55.187 55.803 0.108 0.000 0.784 198 Q CB 3.200 31.991 28.738 0.089 0.000 1.264 198 Q HN 0.488 nan 8.270 nan 0.000 0.448 199 L N 2.578 123.831 121.223 0.050 0.000 2.325 199 L HA 0.757 5.096 4.340 -0.003 0.000 0.278 199 L C -0.016 176.841 176.870 -0.022 0.000 1.023 199 L CA -0.625 54.222 54.840 0.012 0.000 0.811 199 L CB 1.139 43.231 42.059 0.054 0.000 1.249 199 L HN 0.916 nan 8.230 nan 0.000 0.431 200 C N -0.310 118.954 119.300 -0.061 0.000 3.299 200 C HA 0.669 5.127 4.460 -0.003 0.000 0.350 200 C C -1.710 173.249 174.990 -0.052 0.000 1.794 200 C CA -0.759 58.239 59.018 -0.033 0.000 1.114 200 C CB 1.446 29.183 27.740 -0.004 0.000 2.072 200 C HN 0.799 nan 8.230 nan 0.000 0.406 201 D N -1.104 119.295 120.400 -0.001 0.000 2.692 201 D HA 0.650 5.288 4.640 -0.003 0.000 0.290 201 D C -1.403 174.913 176.300 0.026 0.000 1.281 201 D CA 0.318 54.305 54.000 -0.022 0.000 0.804 201 D CB 2.224 43.002 40.800 -0.037 0.000 1.331 201 D HN 1.722 nan 8.370 nan 0.000 0.432 202 V N -0.550 119.350 119.914 -0.023 0.000 2.680 202 V HA 0.611 4.729 4.120 -0.003 0.000 0.309 202 V C 0.221 176.366 176.094 0.085 0.000 1.052 202 V CA -0.686 61.590 62.300 -0.039 0.000 0.908 202 V CB 1.591 33.258 31.823 -0.259 0.000 1.001 202 V HN 0.568 nan 8.190 nan 0.000 0.431 203 H N 1.443 120.613 119.070 0.165 0.000 2.895 203 H HA 0.114 4.668 4.556 -0.002 0.000 0.371 203 H C 1.062 176.374 175.328 -0.026 0.000 1.219 203 H CA 1.317 57.446 56.048 0.134 0.000 1.431 203 H CB 1.282 31.126 29.762 0.137 0.000 1.414 203 H HN 1.010 nan 8.280 nan 0.000 0.617 204 E N 0.690 120.753 120.200 -0.229 0.000 2.051 204 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 204 E C -0.190 176.303 176.600 -0.178 0.000 0.991 204 E CA 0.917 56.973 56.400 -0.572 0.000 0.799 204 E CB 0.292 29.413 29.700 -0.965 0.000 0.748 204 E HN 0.401 nan 8.360 nan 0.000 0.449 205 T N 3.492 117.995 114.554 -0.086 0.000 2.756 205 T HA 0.271 4.619 4.350 -0.003 0.000 0.290 205 T C -2.507 172.239 174.700 0.077 0.000 0.985 205 T CA -1.526 60.558 62.100 -0.027 0.000 0.955 205 T CB 1.611 70.442 68.868 -0.061 0.000 0.930 205 T HN 0.107 nan 8.240 nan 0.000 0.451 206 P HA 0.063 nan 4.420 nan 0.000 0.268 206 P C -0.453 177.004 177.300 0.262 0.000 1.208 206 P CA -0.385 62.822 63.100 0.179 0.000 0.777 206 P CB 0.484 32.249 31.700 0.108 0.000 0.875 207 Y N 1.131 121.489 120.300 0.096 0.000 2.550 207 Y HA -0.014 4.535 4.550 -0.002 0.000 0.343 207 Y C 2.156 178.086 175.900 0.050 0.000 1.245 207 Y CA 0.213 58.351 58.100 0.063 0.000 1.462 207 Y CB 0.041 38.551 38.460 0.084 0.000 1.340 207 Y HN 0.417 nan 8.280 nan 0.000 0.604 208 K N 1.333 121.810 120.400 0.128 0.000 2.032 208 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 208 K C 0.629 177.297 176.600 0.113 0.000 1.048 208 K CA 1.795 58.130 56.287 0.080 0.000 0.927 208 K CB -0.088 32.423 32.500 0.019 0.000 0.712 208 K HN 0.732 nan 8.250 nan 0.000 0.441 209 E N 1.650 121.937 120.200 0.145 0.000 1.993 209 E HA 0.174 4.522 4.350 -0.003 0.000 0.271 209 E C 0.706 177.380 176.600 0.122 0.000 1.008 209 E CA -0.176 56.285 56.400 0.101 0.000 0.814 209 E CB -0.153 29.587 29.700 0.066 0.000 1.098 209 E HN 0.177 nan 8.360 nan 0.000 0.407 210 L N 0.700 121.995 121.223 0.120 0.000 2.079 210 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 210 L C 2.856 179.692 176.870 -0.057 0.000 1.081 210 L CA 1.948 56.915 54.840 0.211 0.000 0.752 210 L CB -0.048 42.251 42.059 0.399 0.000 0.896 210 L HN 0.690 nan 8.230 nan 0.000 0.433 211 R N 0.384 120.580 120.500 -0.507 0.000 2.096 211 R HA -0.232 4.106 4.340 -0.003 0.000 0.235 211 R C 2.222 178.289 176.300 -0.389 0.000 1.127 211 R CA 1.731 57.309 56.100 -0.871 0.000 0.968 211 R CB -0.130 29.629 30.300 -0.901 0.000 0.861 211 R HN 0.376 nan 8.270 nan 0.000 0.440 212 E N 0.477 120.571 120.200 -0.178 0.000 2.070 212 E HA -0.295 4.054 4.350 -0.003 0.000 0.197 212 E C 1.807 178.293 176.600 -0.191 0.000 1.004 212 E CA 1.798 58.183 56.400 -0.025 0.000 0.805 212 E CB -0.081 29.668 29.700 0.080 0.000 0.744 212 E HN 0.477 nan 8.360 nan 0.000 0.451 213 E N -0.087 119.862 120.200 -0.418 0.000 2.051 213 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 213 E C 2.087 178.341 176.600 -0.576 0.000 0.991 213 E CA 1.286 57.254 56.400 -0.719 0.000 0.799 213 E CB -0.189 29.296 29.700 -0.359 0.000 0.748 213 E HN 0.204 nan 8.360 nan 0.000 0.449 214 S N -0.018 115.200 115.700 -0.803 0.000 2.368 214 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 214 S C 1.812 175.880 174.600 -0.885 0.000 1.030 214 S CA 0.914 58.265 58.200 -1.415 0.000 0.999 214 S CB -0.132 62.417 63.200 -1.084 0.000 0.844 214 S HN 0.330 nan 8.310 nan 0.000 0.459 215 L N -0.053 120.777 121.223 -0.656 0.000 2.591 215 L HA 0.239 4.577 4.340 -0.003 0.000 0.228 215 L C 1.455 177.743 176.870 -0.970 0.000 1.133 215 L CA 0.309 54.671 54.840 -0.797 0.000 0.880 215 L CB -0.109 41.492 42.059 -0.764 0.000 1.033 215 L HN 0.442 nan 8.230 nan 0.000 0.450 216 H N -2.778 116.069 119.070 -0.371 0.000 3.838 216 H HA 0.189 4.744 4.556 -0.002 0.000 0.255 216 H C -0.142 175.088 175.328 -0.162 0.000 1.074 216 H CA 0.099 56.008 56.048 -0.232 0.000 1.143 216 H CB 1.469 31.135 29.762 -0.161 0.000 1.479 216 H HN 0.044 nan 8.280 nan 0.000 0.644 217 D N 1.135 121.465 120.400 -0.115 0.000 3.100 217 D HA 0.152 4.791 4.640 -0.003 0.000 0.350 217 D C -0.121 176.209 176.300 0.051 0.000 1.310 217 D CA -0.161 53.858 54.000 0.032 0.000 0.741 217 D CB 0.636 41.507 40.800 0.118 0.000 1.248 217 D HN 0.082 nan 8.370 nan 0.000 0.527 218 R N 0.011 120.473 120.500 -0.063 0.000 2.560 218 R HA 0.583 4.922 4.340 -0.003 0.000 0.270 218 R C 0.295 176.567 176.300 -0.046 0.000 1.074 218 R CA -0.531 55.565 56.100 -0.007 0.000 1.140 218 R CB 1.548 31.784 30.300 -0.107 0.000 1.073 218 R HN 0.109 nan 8.270 nan 0.000 0.527 219 L N 0.799 121.986 121.223 -0.060 0.000 2.358 219 L HA 0.504 4.842 4.340 -0.003 0.000 0.268 219 L C 0.442 177.295 176.870 -0.029 0.000 1.032 219 L CA -1.012 53.782 54.840 -0.078 0.000 0.805 219 L CB 1.434 43.418 42.059 -0.124 0.000 1.253 219 L HN 0.660 nan 8.230 nan 0.000 0.452 220 A N 1.385 124.189 122.820 -0.025 0.000 2.386 220 A HA 0.449 4.767 4.320 -0.003 0.000 0.248 220 A C -2.354 175.216 177.584 -0.023 0.000 1.082 220 A CA -1.183 50.843 52.037 -0.019 0.000 0.789 220 A CB -0.499 18.488 19.000 -0.022 0.000 1.025 220 A HN 0.410 nan 8.150 nan 0.000 0.490 221 P HA 0.145 nan 4.420 nan 0.000 0.261 221 P C 1.029 178.311 177.300 -0.030 0.000 1.173 221 P CA 2.148 65.235 63.100 -0.023 0.000 0.760 221 P CB 0.397 32.090 31.700 -0.012 0.000 0.783 222 G N 2.865 111.644 108.800 -0.036 0.000 2.175 222 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.265 222 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.265 222 G C 0.689 175.548 174.900 -0.069 0.000 0.979 222 G CA 0.146 45.218 45.100 -0.046 0.000 0.663 222 G HN 0.616 nan 8.290 nan 0.000 0.533 223 E N -0.018 120.144 120.200 -0.063 0.000 2.463 223 E HA 0.377 4.725 4.350 -0.003 0.000 0.193 223 E C 1.560 178.105 176.600 -0.093 0.000 1.041 223 E CA 0.249 56.610 56.400 -0.065 0.000 0.879 223 E CB 0.547 30.229 29.700 -0.029 0.000 0.997 223 E HN 0.552 nan 8.360 nan 0.000 0.478 224 G N -0.281 108.442 108.800 -0.128 0.000 3.252 224 G HA2 0.219 4.178 3.960 -0.003 0.000 0.181 224 G HA3 0.219 4.178 3.960 -0.003 0.000 0.181 224 G C -0.519 174.166 174.900 -0.357 0.000 1.187 224 G CA -0.393 44.654 45.100 -0.088 0.000 0.886 224 G HN 0.081 nan 8.290 nan 0.000 0.615 225 Y N -0.085 120.208 120.300 -0.012 0.000 2.612 225 Y HA 0.356 4.904 4.550 -0.002 0.000 0.250 225 Y C 1.940 177.835 175.900 -0.010 0.000 1.175 225 Y CA -0.126 57.975 58.100 0.001 0.000 1.205 225 Y CB 1.220 39.690 38.460 0.017 0.000 1.201 225 Y HN 0.487 nan 8.280 nan 0.000 0.532 226 G N -0.737 108.092 108.800 0.049 0.000 3.434 226 G HA2 0.023 3.982 3.960 -0.003 0.000 0.258 226 G HA3 0.023 3.982 3.960 -0.003 0.000 0.258 226 G C -0.192 174.740 174.900 0.053 0.000 1.128 226 G CA 0.038 45.157 45.100 0.031 0.000 0.792 226 G HN 0.247 nan 8.290 nan 0.000 0.539 227 D N 0.128 120.551 120.400 0.037 0.000 2.735 227 D HA -0.172 4.467 4.640 -0.003 0.000 0.235 227 D C 1.553 177.905 176.300 0.086 0.000 1.175 227 D CA 1.024 55.061 54.000 0.061 0.000 0.683 227 D CB -1.294 39.568 40.800 0.103 0.000 1.008 227 D HN 0.256 nan 8.370 nan 0.000 0.416 228 T N -1.137 113.437 114.554 0.032 0.000 2.737 228 T HA -0.166 4.182 4.350 -0.003 0.000 0.269 228 T C 2.113 176.898 174.700 0.142 0.000 1.040 228 T CA 1.245 63.375 62.100 0.049 0.000 1.142 228 T CB 0.014 68.882 68.868 -0.001 0.000 0.861 228 T HN 0.289 nan 8.240 nan 0.000 0.456 229 V N 1.381 121.344 119.914 0.082 0.000 2.295 229 V HA -0.096 4.023 4.120 -0.003 0.000 0.246 229 V C 2.887 179.022 176.094 0.069 0.000 1.049 229 V CA 2.034 64.376 62.300 0.070 0.000 1.024 229 V CB -1.320 30.523 31.823 0.032 0.000 0.648 229 V HN 0.599 nan 8.190 nan 0.000 0.447 230 G N -0.880 107.969 108.800 0.082 0.000 2.408 230 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.217 230 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.217 230 G C 1.550 176.492 174.900 0.070 0.000 1.150 230 G CA 0.964 46.110 45.100 0.075 0.000 0.776 230 G HN 0.509 nan 8.290 nan 0.000 0.542 231 F N 2.501 122.405 119.950 -0.076 0.000 2.069 231 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 231 F C 2.768 178.406 175.800 -0.269 0.000 1.113 231 F CA 1.805 59.632 58.000 -0.290 0.000 1.214 231 F CB -0.425 38.334 39.000 -0.401 0.000 0.978 231 F HN 0.221 nan 8.300 nan 0.000 0.474 232 A N 0.304 123.042 122.820 -0.137 0.000 1.908 232 A HA -0.231 4.088 4.320 -0.003 0.000 0.218 232 A C 2.256 179.704 177.584 -0.227 0.000 1.181 232 A CA 2.051 54.002 52.037 -0.143 0.000 0.627 232 A CB -0.856 18.241 19.000 0.162 0.000 0.818 232 A HN 0.519 nan 8.150 nan 0.000 0.445 233 K N -0.605 119.694 120.400 -0.169 0.000 2.057 233 K HA -0.066 4.253 4.320 -0.003 0.000 0.207 233 K C 1.783 178.222 176.600 -0.268 0.000 1.049 233 K CA 1.468 57.621 56.287 -0.222 0.000 0.931 233 K CB -0.360 32.068 32.500 -0.120 0.000 0.714 233 K HN 0.546 nan 8.250 nan 0.000 0.440 234 I N 0.972 121.403 120.570 -0.231 0.000 2.151 234 I HA -0.347 3.821 4.170 -0.003 0.000 0.243 234 I C 2.098 178.055 176.117 -0.266 0.000 1.080 234 I CA 1.419 62.600 61.300 -0.198 0.000 1.339 234 I CB -0.205 37.717 38.000 -0.129 0.000 1.039 234 I HN 0.147 nan 8.210 nan 0.000 0.409 235 L N 0.144 121.114 121.223 -0.422 0.000 2.056 235 L HA -0.206 4.133 4.340 -0.003 0.000 0.207 235 L C 2.628 179.272 176.870 -0.377 0.000 1.078 235 L CA 1.178 55.807 54.840 -0.351 0.000 0.749 235 L CB -0.608 41.195 42.059 -0.427 0.000 0.901 235 L HN 0.204 nan 8.230 nan 0.000 0.433 236 K N 0.732 120.683 120.400 -0.747 0.000 2.020 236 K HA -0.238 4.080 4.320 -0.003 0.000 0.212 236 K C 1.883 178.140 176.600 -0.571 0.000 1.050 236 K CA 1.980 57.555 56.287 -1.187 0.000 0.929 236 K CB -0.059 31.523 32.500 -1.529 0.000 0.714 236 K HN 0.382 nan 8.250 nan 0.000 0.443 237 E N -1.016 118.955 120.200 -0.382 0.000 2.204 237 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 237 E C 1.918 178.443 176.600 -0.125 0.000 0.989 237 E CA 0.861 57.127 56.400 -0.224 0.000 0.824 237 E CB -0.167 29.437 29.700 -0.160 0.000 0.756 237 E HN 0.437 nan 8.360 nan 0.000 0.477 238 H N -0.195 118.755 119.070 -0.200 0.000 2.521 238 H HA -0.012 4.543 4.556 -0.002 0.000 0.286 238 H C 1.140 176.391 175.328 -0.127 0.000 1.034 238 H CA 1.446 57.411 56.048 -0.139 0.000 1.278 238 H CB 0.076 29.764 29.762 -0.122 0.000 1.386 238 H HN 0.256 nan 8.280 nan 0.000 0.567 239 G N -0.418 108.294 108.800 -0.146 0.000 2.134 239 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.209 239 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.209 239 G C -0.023 174.844 174.900 -0.054 0.000 0.993 239 G CA 0.200 45.216 45.100 -0.140 0.000 0.669 239 G HN 0.340 nan 8.290 nan 0.000 0.519 240 V N 1.027 120.947 119.914 0.010 0.000 2.673 240 V HA 0.243 4.362 4.120 -0.003 0.000 0.303 240 V C 0.406 176.621 176.094 0.202 0.000 1.046 240 V CA 0.065 62.426 62.300 0.101 0.000 1.126 240 V CB 1.177 33.076 31.823 0.127 0.000 0.934 240 V HN 0.387 nan 8.190 nan 0.000 0.487 241 N N 4.776 123.553 118.700 0.130 0.000 2.804 241 N HA 0.341 5.079 4.740 -0.003 0.000 0.251 241 N C -2.576 172.955 175.510 0.036 0.000 1.250 241 N CA -0.909 52.209 53.050 0.115 0.000 0.820 241 N CB 1.564 40.087 38.487 0.059 0.000 1.156 241 N HN 0.492 nan 8.380 nan 0.000 0.512 242 P HA 0.241 nan 4.420 nan 0.000 0.275 242 P C 0.685 177.932 177.300 -0.088 0.000 1.228 242 P CA -0.276 62.789 63.100 -0.058 0.000 0.786 242 P CB 1.847 33.498 31.700 -0.081 0.000 0.927 243 R N 0.479 120.911 120.500 -0.113 0.000 2.115 243 R HA 0.122 4.461 4.340 -0.003 0.000 0.226 243 R C 0.549 176.830 176.300 -0.031 0.000 1.100 243 R CA 0.826 56.876 56.100 -0.083 0.000 0.980 243 R CB 0.073 30.287 30.300 -0.143 0.000 0.875 243 R HN 0.336 nan 8.270 nan 0.000 0.445 247 V N 0.992 120.914 119.914 0.014 0.000 2.325 247 V HA 0.537 4.655 4.120 -0.003 0.000 0.280 247 V C -0.107 175.968 176.094 -0.032 0.000 1.016 247 V CA -0.478 61.832 62.300 0.017 0.000 0.818 247 V CB 1.416 33.290 31.823 0.085 0.000 1.019 247 V HN 0.814 nan 8.190 nan 0.000 0.434 248 E N 4.172 124.359 120.200 -0.022 0.000 2.683 248 E HA 0.439 4.787 4.350 -0.003 0.000 0.224 248 E C -1.400 175.166 176.600 -0.057 0.000 1.046 248 E CA -0.236 56.142 56.400 -0.037 0.000 0.811 248 E CB 1.377 31.064 29.700 -0.022 0.000 1.296 248 E HN 0.497 nan 8.360 nan 0.000 0.421 249 V N 6.299 126.180 119.914 -0.055 0.000 2.275 249 V HA 0.305 4.424 4.120 -0.003 0.000 0.272 249 V C 0.088 176.136 176.094 -0.077 0.000 1.028 249 V CA -0.540 61.724 62.300 -0.060 0.000 0.810 249 V CB 0.685 32.490 31.823 -0.031 0.000 1.043 249 V HN 0.587 nan 8.190 nan 0.000 0.453 250 I N 3.563 124.047 120.570 -0.143 0.000 2.291 250 I HA 0.439 4.608 4.170 -0.003 0.000 0.292 250 I C 0.312 176.333 176.117 -0.159 0.000 1.064 250 I CA 0.346 61.532 61.300 -0.189 0.000 1.269 250 I CB 1.045 38.825 38.000 -0.367 0.000 1.418 250 I HN 0.557 nan 8.210 nan 0.000 0.485 251 S N 4.450 120.105 115.700 -0.074 0.000 2.737 251 S HA 0.227 4.695 4.470 -0.003 0.000 0.269 251 S C 0.357 174.976 174.600 0.031 0.000 1.150 251 S CA -0.680 57.518 58.200 -0.004 0.000 1.077 251 S CB 0.964 64.184 63.200 0.034 0.000 1.075 251 S HN 0.554 nan 8.310 nan 0.000 0.476 252 D N 2.333 122.764 120.400 0.051 0.000 2.149 252 D HA -0.053 4.586 4.640 -0.003 0.000 0.198 252 D C 1.527 177.871 176.300 0.074 0.000 0.990 252 D CA 1.420 55.463 54.000 0.071 0.000 0.839 252 D CB -0.361 40.506 40.800 0.112 0.000 0.948 252 D HN 0.714 nan 8.370 nan 0.000 0.460 256 A N 0.151 123.001 122.820 0.050 0.000 1.969 256 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 256 A C 2.057 179.635 177.584 -0.009 0.000 1.169 256 A CA 2.621 54.671 52.037 0.021 0.000 0.635 256 A CB -0.591 18.421 19.000 0.019 0.000 0.810 256 A HN 0.518 nan 8.150 nan 0.000 0.445 257 T N -0.688 113.847 114.554 -0.032 0.000 2.777 257 T HA 0.323 4.672 4.350 -0.003 0.000 0.266 257 T C 0.939 175.581 174.700 -0.096 0.000 1.040 257 T CA 1.458 63.462 62.100 -0.161 0.000 1.141 257 T CB -0.216 68.390 68.868 -0.438 0.000 0.868 257 T HN 1.148 nan 8.240 nan 0.000 0.444 258 G N -0.826 108.001 108.800 0.045 0.000 2.341 258 G HA2 0.331 4.289 3.960 -0.003 0.000 0.300 258 G HA3 0.331 4.289 3.960 -0.003 0.000 0.300 258 G C 0.111 175.102 174.900 0.151 0.000 1.706 258 G CA -0.888 44.267 45.100 0.092 0.000 0.916 258 G HN 0.171 nan 8.290 nan 0.000 0.716 259 L N 0.624 121.898 121.223 0.086 0.000 2.046 259 L HA -0.031 4.307 4.340 -0.003 0.000 0.208 259 L C 2.781 179.693 176.870 0.070 0.000 1.077 259 L CA 1.595 56.471 54.840 0.062 0.000 0.747 259 L CB -0.196 41.874 42.059 0.019 0.000 0.896 259 L HN 0.671 nan 8.230 nan 0.000 0.432 260 E N -0.720 119.527 120.200 0.079 0.000 2.077 260 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 260 E C 1.910 178.574 176.600 0.106 0.000 0.989 260 E CA 1.399 57.844 56.400 0.074 0.000 0.800 260 E CB -0.419 29.320 29.700 0.064 0.000 0.746 260 E HN 0.411 nan 8.360 nan 0.000 0.452 261 Y N 1.025 121.338 120.300 0.023 0.000 2.097 261 Y HA -0.286 4.263 4.550 -0.002 0.000 0.282 261 Y C 2.168 178.094 175.900 0.044 0.000 1.152 261 Y CA 1.795 59.914 58.100 0.031 0.000 1.136 261 Y CB -0.664 37.811 38.460 0.025 0.000 0.975 261 Y HN 0.036 nan 8.280 nan 0.000 0.498 262 A N 0.720 123.572 122.820 0.054 0.000 1.865 262 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 262 A C 2.482 180.041 177.584 -0.041 0.000 1.191 262 A CA 2.371 54.387 52.037 -0.035 0.000 0.623 262 A CB -1.691 17.346 19.000 0.062 0.000 0.826 262 A HN 0.670 nan 8.150 nan 0.000 0.444 263 A N -0.579 122.259 122.820 0.030 0.000 1.883 263 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 263 A C 2.194 179.889 177.584 0.185 0.000 1.186 263 A CA 1.921 54.040 52.037 0.138 0.000 0.624 263 A CB -0.703 18.374 19.000 0.127 0.000 0.822 263 A HN 0.852 nan 8.150 nan 0.000 0.444 264 L N -0.207 121.043 121.223 0.046 0.000 2.056 264 L HA -0.091 4.248 4.340 -0.003 0.000 0.207 264 L C 2.278 179.150 176.870 0.004 0.000 1.078 264 L CA 2.694 57.542 54.840 0.014 0.000 0.749 264 L CB -0.500 41.544 42.059 -0.025 0.000 0.901 264 L HN 0.463 nan 8.230 nan 0.000 0.433 265 K N -0.652 119.670 120.400 -0.131 0.000 2.001 265 K HA -0.146 4.173 4.320 -0.003 0.000 0.208 265 K C 1.993 178.570 176.600 -0.039 0.000 1.048 265 K CA 2.033 58.215 56.287 -0.176 0.000 0.932 265 K CB -0.269 31.979 32.500 -0.420 0.000 0.715 265 K HN 0.396 nan 8.250 nan 0.000 0.437 266 V N -0.837 119.091 119.914 0.024 0.000 2.667 266 V HA -0.164 3.955 4.120 -0.003 0.000 0.252 266 V C 2.102 178.309 176.094 0.188 0.000 1.065 266 V CA 1.312 63.670 62.300 0.097 0.000 1.083 266 V CB -0.995 30.894 31.823 0.110 0.000 0.692 266 V HN 0.390 nan 8.190 nan 0.000 0.468 267 Y N 2.535 122.897 120.300 0.105 0.000 2.133 267 Y HA -0.123 4.425 4.550 -0.003 0.000 0.287 267 Y C 2.552 178.386 175.900 -0.110 0.000 1.134 267 Y CA 2.341 60.378 58.100 -0.105 0.000 1.133 267 Y CB -0.369 37.873 38.460 -0.362 0.000 0.987 267 Y HN 0.274 nan 8.280 nan 0.000 0.502 268 N N 0.600 119.349 118.700 0.081 0.000 2.104 268 N HA -0.204 4.535 4.740 -0.003 0.000 0.190 268 N C 1.934 177.390 175.510 -0.089 0.000 1.024 268 N CA 1.556 54.601 53.050 -0.008 0.000 0.853 268 N CB -0.824 37.685 38.487 0.037 0.000 1.008 268 N HN 0.546 nan 8.380 nan 0.000 0.424 269 A N 0.323 123.109 122.820 -0.058 0.000 1.898 269 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 269 A C 2.398 179.935 177.584 -0.078 0.000 1.181 269 A CA 1.919 53.923 52.037 -0.055 0.000 0.620 269 A CB -1.079 17.903 19.000 -0.031 0.000 0.819 269 A HN 0.292 nan 8.150 nan 0.000 0.442 270 T N -0.332 114.161 114.554 -0.101 0.000 2.684 270 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 270 T C 2.116 176.702 174.700 -0.189 0.000 1.036 270 T CA 1.928 63.955 62.100 -0.121 0.000 1.148 270 T CB -0.246 68.553 68.868 -0.115 0.000 0.863 270 T HN 0.515 nan 8.240 nan 0.000 0.436 271 K N 1.172 121.378 120.400 -0.323 0.000 2.057 271 K HA -0.061 4.258 4.320 -0.003 0.000 0.207 271 K C 2.274 178.782 176.600 -0.153 0.000 1.049 271 K CA 1.318 57.424 56.287 -0.302 0.000 0.931 271 K CB -0.432 31.827 32.500 -0.401 0.000 0.714 271 K HN 0.470 nan 8.250 nan 0.000 0.440 272 K N -0.104 120.227 120.400 -0.115 0.000 2.032 272 K HA -0.100 4.219 4.320 -0.003 0.000 0.209 272 K C 2.155 178.731 176.600 -0.040 0.000 1.048 272 K CA 1.861 58.110 56.287 -0.064 0.000 0.927 272 K CB -0.491 31.980 32.500 -0.049 0.000 0.712 272 K HN 0.177 nan 8.250 nan 0.000 0.441 273 V N 1.835 121.727 119.914 -0.036 0.000 2.307 273 V HA -0.227 3.892 4.120 -0.003 0.000 0.245 273 V C 2.276 178.383 176.094 0.021 0.000 1.045 273 V CA 1.565 63.864 62.300 -0.001 0.000 1.024 273 V CB -0.361 31.469 31.823 0.012 0.000 0.651 273 V HN 0.277 nan 8.190 nan 0.000 0.449 274 L N -0.409 120.816 121.223 0.003 0.000 2.109 274 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 274 L C 2.376 179.268 176.870 0.036 0.000 1.086 274 L CA 1.196 56.058 54.840 0.035 0.000 0.760 274 L CB -0.778 41.261 42.059 -0.034 0.000 0.910 274 L HN 0.326 nan 8.230 nan 0.000 0.437 275 D N 0.182 120.576 120.400 -0.010 0.000 2.116 275 D HA -0.258 4.380 4.640 -0.003 0.000 0.193 275 D C 2.008 178.319 176.300 0.018 0.000 0.998 275 D CA 1.484 55.482 54.000 -0.003 0.000 0.836 275 D CB 0.036 40.822 40.800 -0.024 0.000 0.951 275 D HN 0.401 nan 8.370 nan 0.000 0.449 276 E N -0.110 120.100 120.200 0.017 0.000 2.046 276 E HA -0.046 4.303 4.350 -0.003 0.000 0.190 276 E C 1.887 178.506 176.600 0.031 0.000 0.982 276 E CA 0.928 57.338 56.400 0.018 0.000 0.800 276 E CB 0.063 29.768 29.700 0.009 0.000 0.756 276 E HN 0.174 nan 8.360 nan 0.000 0.449 277 A N -0.181 122.674 122.820 0.060 0.000 1.984 277 A HA -0.032 4.287 4.320 -0.003 0.000 0.214 277 A C 0.768 178.429 177.584 0.129 0.000 1.173 277 A CA 0.407 52.484 52.037 0.067 0.000 0.673 277 A CB 0.105 19.156 19.000 0.084 0.000 0.830 277 A HN 0.528 nan 8.150 nan 0.000 0.453 278 W N 0.435 121.708 121.300 -0.045 0.000 1.169 278 W HA 0.311 4.968 4.660 -0.004 0.000 0.318 278 W C -2.756 173.736 176.519 -0.044 0.000 0.906 278 W CA -1.841 55.476 57.345 -0.047 0.000 1.379 278 W CB 0.722 30.149 29.460 -0.055 0.000 1.491 278 W HN 0.122 nan 8.180 nan 0.000 0.459 279 P HA -0.226 nan 4.420 nan 0.000 0.218 279 P C 1.227 178.572 177.300 0.075 0.000 1.148 279 P CA 1.759 64.918 63.100 0.098 0.000 0.822 279 P CB 0.234 31.971 31.700 0.061 0.000 0.784 280 E N 0.378 120.663 120.200 0.143 0.000 2.204 280 E HA -0.147 4.201 4.350 -0.003 0.000 0.195 280 E C 1.776 178.362 176.600 -0.022 0.000 0.990 280 E CA 0.913 57.364 56.400 0.086 0.000 0.821 280 E CB -0.351 29.445 29.700 0.160 0.000 0.750 280 E HN 0.357 nan 8.360 nan 0.000 0.477 281 I N -2.511 117.976 120.570 -0.140 0.000 4.082 281 I HA 0.246 4.414 4.170 -0.003 0.000 0.337 281 I C 0.746 176.732 176.117 -0.219 0.000 1.352 281 I CA -0.556 60.575 61.300 -0.282 0.000 1.097 281 I CB 0.647 38.275 38.000 -0.620 0.000 1.048 281 I HN -0.156 nan 8.210 nan 0.000 0.393 282 S N 3.732 119.349 115.700 -0.139 0.000 2.568 282 S HA 0.248 4.717 4.470 -0.003 0.000 0.282 282 S C -2.076 172.445 174.600 -0.131 0.000 1.338 282 S CA -0.832 57.290 58.200 -0.131 0.000 1.045 282 S CB 0.160 63.310 63.200 -0.084 0.000 0.873 282 S HN 0.245 nan 8.310 nan 0.000 0.516 283 P HA 0.311 nan 4.420 nan 0.000 0.275 283 P C -0.615 176.637 177.300 -0.080 0.000 1.227 283 P CA -0.176 62.842 63.100 -0.137 0.000 0.781 283 P CB 0.551 32.103 31.700 -0.246 0.000 0.906 284 R N 0.000 120.495 120.500 -0.009 0.000 2.786 284 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 284 R CA 0.000 56.101 56.100 0.002 0.000 0.921 284 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535