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 8prk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLKFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.568 174.700 -0.220 0.000 1.109 1 T CA 0.000 61.975 62.100 -0.207 0.000 1.349 1 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 2 Y N 2.894 123.221 120.300 0.044 0.000 2.327 2 Y HA 0.627 5.176 4.550 -0.001 0.000 0.336 2 Y C 1.348 177.293 175.900 0.076 0.000 1.035 2 Y CA -0.185 57.947 58.100 0.053 0.000 1.165 2 Y CB 1.625 40.112 38.460 0.044 0.000 1.181 2 Y HN 0.902 nan 8.280 nan 0.000 0.494 3 T N -1.845 112.854 114.554 0.242 0.000 2.773 3 T HA 0.801 5.150 4.350 -0.001 0.000 0.278 3 T C -0.228 174.582 174.700 0.184 0.000 1.011 3 T CA -0.973 61.237 62.100 0.183 0.000 1.014 3 T CB 1.648 70.583 68.868 0.112 0.000 1.293 3 T HN 0.504 nan 8.240 nan 0.000 0.554 4 T N -1.311 113.337 114.554 0.157 0.000 2.908 4 T HA 0.680 5.029 4.350 -0.001 0.000 0.290 4 T C -0.684 174.082 174.700 0.110 0.000 1.034 4 T CA -1.039 61.148 62.100 0.145 0.000 1.010 4 T CB 1.813 70.786 68.868 0.174 0.000 1.068 4 T HN 0.898 nan 8.240 nan 0.000 0.481 5 R N 1.830 122.401 120.500 0.119 0.000 2.422 5 R HA 0.346 4.685 4.340 -0.001 0.000 0.307 5 R C -0.734 175.635 176.300 0.115 0.000 1.004 5 R CA -0.510 55.655 56.100 0.108 0.000 0.882 5 R CB 1.192 31.554 30.300 0.103 0.000 1.164 5 R HN 0.849 nan 8.270 nan 0.000 0.489 6 Q N 5.502 125.348 119.800 0.077 0.000 2.257 6 Q HA 0.305 4.645 4.340 -0.001 0.000 0.255 6 Q C -0.803 175.236 176.000 0.064 0.000 0.920 6 Q CA -0.675 55.156 55.803 0.047 0.000 0.927 6 Q CB 1.098 29.889 28.738 0.088 0.000 1.229 6 Q HN 0.505 nan 8.270 nan 0.000 0.433 7 I N 4.015 124.608 120.570 0.037 0.000 2.378 7 I HA 0.499 4.668 4.170 -0.001 0.000 0.291 7 I C 0.842 177.016 176.117 0.095 0.000 0.992 7 I CA 0.495 61.837 61.300 0.071 0.000 1.154 7 I CB 0.309 38.367 38.000 0.097 0.000 1.315 7 I HN 0.963 nan 8.210 nan 0.000 0.448 8 G N 5.093 113.963 108.800 0.117 0.000 2.698 8 G HA2 0.050 4.009 3.960 -0.001 0.000 0.233 8 G HA3 0.050 4.009 3.960 -0.001 0.000 0.233 8 G C -0.377 174.648 174.900 0.208 0.000 1.352 8 G CA -0.212 44.976 45.100 0.148 0.000 0.879 8 G HN 1.045 nan 8.290 nan 0.000 0.567 9 A N -0.262 122.666 122.820 0.180 0.000 2.303 9 A HA 0.747 5.067 4.320 -0.001 0.000 0.317 9 A C 0.561 178.170 177.584 0.042 0.000 1.149 9 A CA 0.530 52.642 52.037 0.125 0.000 0.822 9 A CB 1.042 20.080 19.000 0.064 0.000 1.131 9 A HN 1.077 nan 8.150 nan 0.000 0.493 10 K N 1.385 121.687 120.400 -0.163 0.000 2.414 10 K HA 0.061 4.381 4.320 -0.001 0.000 0.272 10 K C -0.212 176.205 176.600 -0.306 0.000 0.993 10 K CA 0.363 56.262 56.287 -0.647 0.000 0.964 10 K CB 0.058 32.252 32.500 -0.510 0.000 0.925 10 K HN 0.767 nan 8.250 nan 0.000 0.487 11 N N 0.655 119.159 118.700 -0.326 0.000 2.818 11 N HA -0.155 4.584 4.740 -0.001 0.000 0.250 11 N C -1.007 174.514 175.510 0.019 0.000 1.108 11 N CA 1.451 54.473 53.050 -0.047 0.000 0.745 11 N CB -1.890 36.646 38.487 0.082 0.000 1.104 11 N HN 0.847 nan 8.380 nan 0.000 0.557 12 T N -3.576 110.978 114.554 0.000 0.000 2.901 12 T HA 0.674 5.023 4.350 -0.001 0.000 0.293 12 T C 1.268 176.021 174.700 0.088 0.000 1.084 12 T CA -0.962 61.176 62.100 0.063 0.000 1.008 12 T CB 1.630 70.545 68.868 0.078 0.000 1.170 12 T HN -0.038 nan 8.240 nan 0.000 0.509 13 L N 0.181 121.451 121.223 0.078 0.000 2.217 13 L HA 0.056 4.396 4.340 -0.001 0.000 0.211 13 L C 2.242 179.162 176.870 0.084 0.000 1.107 13 L CA 1.121 56.003 54.840 0.070 0.000 0.783 13 L CB -0.402 41.690 42.059 0.054 0.000 0.919 13 L HN 0.706 nan 8.230 nan 0.000 0.442 14 E N -1.134 119.126 120.200 0.099 0.000 2.435 14 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 14 E C 0.108 176.783 176.600 0.126 0.000 1.029 14 E CA 0.008 56.466 56.400 0.096 0.000 0.865 14 E CB -0.147 29.606 29.700 0.088 0.000 0.833 14 E HN 0.288 nan 8.360 nan 0.000 0.510 15 Y N 2.403 122.712 120.300 0.014 0.000 2.632 15 Y HA 0.026 4.575 4.550 -0.001 0.000 0.329 15 Y C -0.267 175.622 175.900 -0.019 0.000 1.174 15 Y CA 0.182 58.286 58.100 0.007 0.000 1.469 15 Y CB 0.225 38.687 38.460 0.003 0.000 1.242 15 Y HN -0.258 nan 8.280 nan 0.000 0.540 16 K N 5.019 125.117 120.400 -0.502 0.000 2.498 16 K HA 0.632 4.951 4.320 -0.001 0.000 0.254 16 K C -1.837 174.384 176.600 -0.631 0.000 0.933 16 K CA -1.109 54.845 56.287 -0.555 0.000 0.806 16 K CB 2.576 34.888 32.500 -0.314 0.000 1.301 16 K HN 0.357 nan 8.250 nan 0.000 0.432 17 V N 3.187 122.737 119.914 -0.606 0.000 2.409 17 V HA 0.335 4.454 4.120 -0.001 0.000 0.290 17 V C -1.344 174.576 176.094 -0.290 0.000 1.017 17 V CA -0.863 61.229 62.300 -0.347 0.000 0.841 17 V CB 0.641 32.301 31.823 -0.271 0.000 1.003 17 V HN 0.614 nan 8.190 nan 0.000 0.426 18 Y N 4.095 124.347 120.300 -0.081 0.000 2.352 18 Y HA 0.600 5.149 4.550 -0.001 0.000 0.326 18 Y C 0.441 176.336 175.900 -0.009 0.000 1.166 18 Y CA -0.663 57.414 58.100 -0.039 0.000 1.182 18 Y CB 1.542 39.989 38.460 -0.022 0.000 1.216 18 Y HN 0.437 nan 8.280 nan 0.000 0.474 19 I N 2.932 123.597 120.570 0.159 0.000 2.331 19 I HA 0.225 4.395 4.170 -0.001 0.000 0.292 19 I C -0.432 175.785 176.117 0.167 0.000 0.998 19 I CA -0.437 60.933 61.300 0.117 0.000 1.267 19 I CB 1.036 39.043 38.000 0.012 0.000 1.386 19 I HN 0.594 nan 8.210 nan 0.000 0.476 20 E N 5.090 125.400 120.200 0.184 0.000 2.214 20 E HA 0.389 4.738 4.350 -0.001 0.000 0.274 20 E C -0.793 175.953 176.600 0.243 0.000 0.977 20 E CA -1.005 55.497 56.400 0.169 0.000 0.827 20 E CB 1.976 31.744 29.700 0.112 0.000 1.130 20 E HN 0.173 nan 8.360 nan 0.000 0.394 21 K N 2.510 123.015 120.400 0.175 0.000 2.483 21 K HA 0.135 4.454 4.320 -0.001 0.000 0.256 21 K C -1.272 175.332 176.600 0.007 0.000 0.961 21 K CA -0.421 55.916 56.287 0.083 0.000 0.873 21 K CB 0.348 32.927 32.500 0.131 0.000 1.107 21 K HN 0.394 nan 8.250 nan 0.000 0.432 22 D N 4.115 124.491 120.400 -0.039 0.000 2.723 22 D HA -0.192 4.447 4.640 -0.001 0.000 0.236 22 D C 0.671 176.971 176.300 0.000 0.000 1.138 22 D CA 1.867 55.851 54.000 -0.028 0.000 0.676 22 D CB -1.244 39.534 40.800 -0.037 0.000 1.069 22 D HN 1.044 nan 8.370 nan 0.000 0.430 23 G N -1.768 107.043 108.800 0.018 0.000 2.205 23 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.261 23 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.261 23 G C 0.443 175.354 174.900 0.019 0.000 0.980 23 G CA 1.298 46.410 45.100 0.020 0.000 0.632 23 G HN 1.082 nan 8.290 nan 0.000 0.533 24 K N 0.680 121.095 120.400 0.025 0.000 2.235 24 K HA 0.807 5.127 4.320 -0.001 0.000 0.266 24 K C -2.572 174.051 176.600 0.039 0.000 0.980 24 K CA -1.527 54.770 56.287 0.017 0.000 0.849 24 K CB 1.116 33.623 32.500 0.013 0.000 1.098 24 K HN 0.151 nan 8.250 nan 0.000 0.445 25 P HA 0.169 nan 4.420 nan 0.000 0.268 25 P C -0.253 177.089 177.300 0.070 0.000 1.204 25 P CA -0.311 62.810 63.100 0.036 0.000 0.768 25 P CB 0.914 32.564 31.700 -0.083 0.000 0.842 26 V N 0.061 120.049 119.914 0.124 0.000 3.126 26 V HA 0.629 4.748 4.120 -0.001 0.000 0.314 26 V C -0.046 176.135 176.094 0.145 0.000 1.138 26 V CA -1.124 61.255 62.300 0.133 0.000 1.034 26 V CB 1.835 33.758 31.823 0.165 0.000 1.075 26 V HN 0.400 nan 8.190 nan 0.000 0.442 27 S N 0.961 116.750 115.700 0.149 0.000 2.488 27 S HA 0.492 4.962 4.470 -0.001 0.000 0.278 27 S C 1.298 175.946 174.600 0.080 0.000 1.259 27 S CA 0.090 58.375 58.200 0.141 0.000 1.061 27 S CB 0.699 64.023 63.200 0.208 0.000 0.910 27 S HN 1.654 nan 8.310 nan 0.000 0.491 28 A N 5.535 128.375 122.820 0.034 0.000 2.067 28 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 28 A C 1.542 179.102 177.584 -0.039 0.000 1.158 28 A CA 0.820 52.833 52.037 -0.039 0.000 0.661 28 A CB -0.494 18.458 19.000 -0.080 0.000 0.801 28 A HN 0.864 nan 8.150 nan 0.000 0.452 29 F N -0.062 119.735 119.950 -0.256 0.000 2.220 29 F HA 0.102 4.628 4.527 -0.001 0.000 0.290 29 F C 2.043 177.628 175.800 -0.359 0.000 1.080 29 F CA 1.474 59.234 58.000 -0.400 0.000 1.318 29 F CB -0.554 38.039 39.000 -0.678 0.000 1.063 29 F HN 0.430 nan 8.300 nan 0.000 0.498 30 H N -2.093 117.170 119.070 0.321 0.000 2.604 30 H HA 0.128 4.683 4.556 -0.001 0.000 0.273 30 H C 1.164 176.641 175.328 0.249 0.000 0.971 30 H CA 0.704 56.950 56.048 0.330 0.000 1.249 30 H CB 0.220 30.165 29.762 0.306 0.000 1.449 30 H HN 0.070 nan 8.280 nan 0.000 0.512 31 D N 0.679 121.233 120.400 0.257 0.000 2.348 31 D HA 0.069 4.709 4.640 -0.001 0.000 0.211 31 D C 0.219 176.602 176.300 0.138 0.000 0.998 31 D CA 0.409 54.535 54.000 0.209 0.000 0.873 31 D CB 0.610 41.530 40.800 0.200 0.000 0.925 31 D HN 0.333 nan 8.370 nan 0.000 0.524 32 I N 2.338 122.929 120.570 0.034 0.000 2.325 32 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 32 I C -2.268 173.818 176.117 -0.050 0.000 1.019 32 I CA -2.076 59.199 61.300 -0.041 0.000 1.302 32 I CB 1.347 39.202 38.000 -0.241 0.000 1.401 32 I HN -0.388 nan 8.210 nan 0.000 0.485 33 P HA -0.048 nan 4.420 nan 0.000 0.265 33 P C 0.479 177.697 177.300 -0.137 0.000 1.193 33 P CA -0.216 62.873 63.100 -0.017 0.000 0.765 33 P CB 0.711 32.450 31.700 0.065 0.000 0.823 34 L N 4.589 125.640 121.223 -0.287 0.000 2.046 34 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 34 L C 0.195 176.778 176.870 -0.479 0.000 1.077 34 L CA 1.743 56.276 54.840 -0.510 0.000 0.747 34 L CB -0.883 40.590 42.059 -0.976 0.000 0.896 34 L HN 0.244 nan 8.230 nan 0.000 0.432 35 Y N -0.985 119.169 120.300 -0.243 0.000 2.320 35 Y HA 0.515 5.064 4.550 -0.002 0.000 0.334 35 Y C 1.083 176.860 175.900 -0.205 0.000 1.055 35 Y CA -0.204 57.702 58.100 -0.324 0.000 1.143 35 Y CB 1.159 39.422 38.460 -0.328 0.000 1.193 35 Y HN 0.041 nan 8.280 nan 0.000 0.477 36 A N 1.247 124.028 122.820 -0.064 0.000 1.956 36 A HA 0.062 4.381 4.320 -0.001 0.000 0.212 36 A C 0.143 177.694 177.584 -0.056 0.000 1.188 36 A CA 0.999 53.018 52.037 -0.031 0.000 0.675 36 A CB 0.254 19.237 19.000 -0.028 0.000 0.845 36 A HN 0.639 nan 8.150 nan 0.000 0.455 37 D N -1.056 119.273 120.400 -0.118 0.000 2.337 37 D HA 0.163 4.802 4.640 -0.001 0.000 0.238 37 D C 0.489 176.643 176.300 -0.243 0.000 1.331 37 D CA -0.320 53.593 54.000 -0.145 0.000 0.967 37 D CB 0.877 41.605 40.800 -0.120 0.000 1.382 37 D HN 0.153 nan 8.370 nan 0.000 0.549 38 K N 1.914 122.121 120.400 -0.321 0.000 2.001 38 K HA -0.156 4.163 4.320 -0.001 0.000 0.214 38 K C 1.140 177.485 176.600 -0.426 0.000 1.050 38 K CA 1.265 57.182 56.287 -0.617 0.000 0.934 38 K CB 0.305 32.266 32.500 -0.899 0.000 0.718 38 K HN 0.213 nan 8.250 nan 0.000 0.443 39 E N 0.445 120.472 120.200 -0.289 0.000 2.338 39 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 39 E C 0.993 177.504 176.600 -0.149 0.000 1.007 39 E CA 0.624 56.906 56.400 -0.196 0.000 0.849 39 E CB -0.078 29.534 29.700 -0.147 0.000 0.774 39 E HN 0.353 nan 8.360 nan 0.000 0.506 40 N N 0.605 119.211 118.700 -0.157 0.000 2.230 40 N HA 0.017 4.756 4.740 -0.001 0.000 0.202 40 N C -0.589 174.844 175.510 -0.128 0.000 1.119 40 N CA -0.007 52.974 53.050 -0.115 0.000 0.851 40 N CB 0.179 38.611 38.487 -0.093 0.000 0.990 40 N HN 0.137 nan 8.380 nan 0.000 0.497 41 N N 0.337 118.914 118.700 -0.205 0.000 2.740 41 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 41 N C -1.167 174.133 175.510 -0.350 0.000 1.062 41 N CA 0.355 53.250 53.050 -0.259 0.000 0.704 41 N CB -0.697 37.777 38.487 -0.022 0.000 0.968 41 N HN 0.172 nan 8.380 nan 0.000 0.547 42 I N 0.818 121.137 120.570 -0.419 0.000 2.336 42 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 42 I C 0.440 176.262 176.117 -0.493 0.000 0.991 42 I CA -0.311 60.821 61.300 -0.280 0.000 1.227 42 I CB 0.225 38.145 38.000 -0.134 0.000 1.366 42 I HN -0.042 nan 8.210 nan 0.000 0.466 43 F N 3.707 123.579 119.950 -0.131 0.000 2.523 43 F HA 0.421 4.947 4.527 -0.001 0.000 0.329 43 F C 0.637 176.347 175.800 -0.150 0.000 1.061 43 F CA -0.757 57.064 58.000 -0.297 0.000 0.967 43 F CB 1.213 39.758 39.000 -0.759 0.000 1.218 43 F HN 0.351 nan 8.300 nan 0.000 0.480 44 N N 2.019 120.731 118.700 0.020 0.000 2.422 44 N HA 0.401 5.140 4.740 -0.001 0.000 0.266 44 N C -0.935 174.656 175.510 0.134 0.000 1.007 44 N CA -0.525 52.546 53.050 0.036 0.000 0.941 44 N CB 1.074 39.540 38.487 -0.035 0.000 1.115 44 N HN 0.506 nan 8.380 nan 0.000 0.492 45 M N 3.235 122.911 119.600 0.127 0.000 2.336 45 M HA 0.392 4.871 4.480 -0.001 0.000 0.342 45 M C -1.438 174.803 176.300 -0.100 0.000 1.128 45 M CA -0.741 54.603 55.300 0.074 0.000 1.016 45 M CB 1.112 33.703 32.600 -0.016 0.000 1.665 45 M HN 0.124 nan 8.290 nan 0.000 0.445 46 V N 5.780 125.598 119.914 -0.159 0.000 2.350 46 V HA 0.299 4.418 4.120 -0.001 0.000 0.276 46 V C -0.229 175.724 176.094 -0.234 0.000 1.028 46 V CA -0.688 61.488 62.300 -0.206 0.000 0.860 46 V CB 1.293 32.993 31.823 -0.205 0.000 0.990 46 V HN 0.707 nan 8.190 nan 0.000 0.453 47 V N 5.392 125.161 119.914 -0.241 0.000 2.530 47 V HA 0.249 4.368 4.120 -0.001 0.000 0.282 47 V C 0.814 176.796 176.094 -0.186 0.000 1.048 47 V CA 0.063 62.221 62.300 -0.236 0.000 0.997 47 V CB 1.274 32.936 31.823 -0.268 0.000 0.987 47 V HN 0.994 nan 8.190 nan 0.000 0.477 48 E N 3.640 123.747 120.200 -0.154 0.000 2.256 48 E HA 0.350 4.699 4.350 -0.001 0.000 0.198 48 E C -0.202 176.339 176.600 -0.099 0.000 0.908 48 E CA 0.237 56.575 56.400 -0.105 0.000 0.915 48 E CB 0.733 30.387 29.700 -0.078 0.000 0.890 48 E HN 0.575 nan 8.360 nan 0.000 0.484 49 I N 2.580 123.064 120.570 -0.143 0.000 2.439 49 I HA 0.299 4.468 4.170 -0.001 0.000 0.285 49 I C -2.614 173.393 176.117 -0.183 0.000 1.021 49 I CA -2.585 58.582 61.300 -0.221 0.000 1.091 49 I CB 1.985 39.654 38.000 -0.552 0.000 1.242 49 I HN -0.222 nan 8.210 nan 0.000 0.439 50 P HA 0.132 nan 4.420 nan 0.000 0.272 50 P C -0.495 176.727 177.300 -0.130 0.000 1.223 50 P CA -0.538 62.506 63.100 -0.094 0.000 0.784 50 P CB 0.557 32.246 31.700 -0.019 0.000 0.923 51 R N 2.292 122.668 120.500 -0.207 0.000 2.640 51 R HA -0.052 4.287 4.340 -0.001 0.000 0.270 51 R C -0.072 176.102 176.300 -0.210 0.000 1.024 51 R CA 0.339 56.207 56.100 -0.387 0.000 1.085 51 R CB -0.227 29.624 30.300 -0.748 0.000 0.963 51 R HN 0.543 nan 8.270 nan 0.000 0.426 52 W N 0.563 121.783 121.300 -0.132 0.000 2.560 52 W HA -0.248 4.412 4.660 -0.001 0.000 0.279 52 W C -0.030 176.282 176.519 -0.344 0.000 1.090 52 W CA 1.029 58.207 57.345 -0.279 0.000 0.535 52 W CB -2.835 26.499 29.460 -0.209 0.000 2.121 52 W HN 0.695 nan 8.180 nan 0.000 1.314 53 T N -2.274 112.302 114.554 0.035 0.000 2.952 53 T HA 0.643 4.993 4.350 -0.001 0.000 0.286 53 T C 0.839 175.645 174.700 0.177 0.000 1.024 53 T CA 0.151 62.287 62.100 0.061 0.000 1.029 53 T CB 2.062 70.962 68.868 0.054 0.000 1.094 53 T HN -0.075 nan 8.240 nan 0.000 0.515 54 N N -0.006 118.840 118.700 0.243 0.000 2.407 54 N HA 0.336 5.075 4.740 -0.001 0.000 0.182 54 N C 0.558 176.320 175.510 0.419 0.000 1.079 54 N CA 0.043 53.324 53.050 0.385 0.000 0.882 54 N CB 0.212 38.934 38.487 0.393 0.000 1.106 54 N HN 0.913 nan 8.380 nan 0.000 0.461 55 A N 1.142 124.135 122.820 0.289 0.000 2.520 55 A HA 0.058 4.377 4.320 -0.001 0.000 0.245 55 A C 0.399 177.947 177.584 -0.060 0.000 1.072 55 A CA 0.184 52.172 52.037 -0.081 0.000 0.761 55 A CB 0.178 19.068 19.000 -0.184 0.000 1.004 55 A HN -0.053 nan 8.150 nan 0.000 0.499 56 K N 3.939 124.279 120.400 -0.101 0.000 2.142 56 K HA 0.267 4.586 4.320 -0.001 0.000 0.250 56 K C -0.694 175.865 176.600 -0.068 0.000 1.148 56 K CA 0.275 56.553 56.287 -0.014 0.000 1.040 56 K CB -0.657 31.875 32.500 0.054 0.000 1.569 56 K HN 0.678 nan 8.250 nan 0.000 0.361 57 L N 3.274 124.448 121.223 -0.081 0.000 2.357 57 L HA 0.389 4.728 4.340 -0.001 0.000 0.273 57 L C 0.560 177.408 176.870 -0.037 0.000 1.080 57 L CA -0.391 54.426 54.840 -0.038 0.000 0.803 57 L CB 0.958 43.018 42.059 0.002 0.000 1.174 57 L HN 0.513 nan 8.230 nan 0.000 0.443 58 E N 2.046 122.226 120.200 -0.034 0.000 2.375 58 E HA 0.374 4.723 4.350 -0.001 0.000 0.280 58 E C -1.142 175.409 176.600 -0.082 0.000 0.972 58 E CA -0.914 55.458 56.400 -0.047 0.000 0.782 58 E CB 1.677 31.367 29.700 -0.017 0.000 1.229 58 E HN 0.398 nan 8.360 nan 0.000 0.439 59 I N 2.145 122.642 120.570 -0.122 0.000 2.664 59 I HA -0.024 4.145 4.170 -0.001 0.000 0.284 59 I C 0.495 176.548 176.117 -0.106 0.000 1.154 59 I CA 0.669 61.879 61.300 -0.150 0.000 1.402 59 I CB 0.474 38.333 38.000 -0.235 0.000 1.395 59 I HN 0.523 nan 8.210 nan 0.000 0.545 60 T N 6.654 121.165 114.554 -0.073 0.000 2.794 60 T HA 0.138 4.488 4.350 -0.001 0.000 0.296 60 T C 1.175 175.911 174.700 0.059 0.000 0.949 60 T CA -0.332 61.758 62.100 -0.016 0.000 1.101 60 T CB 0.524 69.375 68.868 -0.028 0.000 0.905 60 T HN 0.569 nan 8.240 nan 0.000 0.516 61 K N 2.955 123.423 120.400 0.113 0.000 2.288 61 K HA -0.011 4.308 4.320 -0.001 0.000 0.201 61 K C 0.960 177.662 176.600 0.169 0.000 1.048 61 K CA 0.976 57.400 56.287 0.228 0.000 0.956 61 K CB 0.259 32.921 32.500 0.271 0.000 0.746 61 K HN 0.559 nan 8.250 nan 0.000 0.461 62 E N 0.721 120.986 120.200 0.109 0.000 2.451 62 E HA 0.120 4.469 4.350 -0.001 0.000 0.194 62 E C -0.815 175.826 176.600 0.068 0.000 1.027 62 E CA 0.093 56.544 56.400 0.085 0.000 0.914 62 E CB 0.541 30.284 29.700 0.071 0.000 1.054 62 E HN 0.184 nan 8.360 nan 0.000 0.461 63 E N 0.207 120.449 120.200 0.070 0.000 2.238 63 E HA 0.305 4.654 4.350 -0.001 0.000 0.267 63 E C -0.699 175.957 176.600 0.093 0.000 0.887 63 E CA -0.719 55.720 56.400 0.066 0.000 0.769 63 E CB 1.730 31.451 29.700 0.036 0.000 1.187 63 E HN -0.069 nan 8.360 nan 0.000 0.416 64 T N 3.194 117.811 114.554 0.105 0.000 2.867 64 T HA 0.072 4.421 4.350 -0.001 0.000 0.297 64 T C 1.080 175.887 174.700 0.179 0.000 0.989 64 T CA 0.294 62.466 62.100 0.119 0.000 1.159 64 T CB -0.040 68.879 68.868 0.086 0.000 0.928 64 T HN 0.551 nan 8.240 nan 0.000 0.538 65 L N 1.444 122.768 121.223 0.170 0.000 4.950 65 L HA -0.259 4.081 4.340 -0.001 0.000 0.413 65 L C 0.443 177.406 176.870 0.155 0.000 1.020 65 L CA 0.205 55.163 54.840 0.196 0.000 1.239 65 L CB -2.206 39.999 42.059 0.243 0.000 2.004 65 L HN 0.892 nan 8.230 nan 0.000 0.658 66 N N -1.605 117.159 118.700 0.107 0.000 2.669 66 N HA -0.132 4.607 4.740 -0.001 0.000 0.266 66 N C -2.087 173.366 175.510 -0.094 0.000 1.024 66 N CA 0.685 53.755 53.050 0.034 0.000 0.766 66 N CB -0.671 37.870 38.487 0.090 0.000 0.898 66 N HN 0.458 nan 8.380 nan 0.000 0.548 67 P HA 0.065 nan 4.420 nan 0.000 0.272 67 P C 0.277 177.374 177.300 -0.338 0.000 1.240 67 P CA -0.019 62.755 63.100 -0.544 0.000 0.791 67 P CB 0.902 31.863 31.700 -1.231 0.000 0.978 68 I N 2.423 122.800 120.570 -0.322 0.000 2.416 68 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 68 I C 0.910 176.883 176.117 -0.240 0.000 1.051 68 I CA -0.196 60.974 61.300 -0.217 0.000 1.375 68 I CB 0.032 37.934 38.000 -0.163 0.000 1.407 68 I HN 0.313 nan 8.210 nan 0.000 0.516 69 I N 2.808 123.302 120.570 -0.127 0.000 3.174 69 I HA 0.493 4.663 4.170 -0.001 0.000 0.313 69 I C -0.816 175.316 176.117 0.025 0.000 1.155 69 I CA -1.075 60.192 61.300 -0.055 0.000 0.977 69 I CB 1.953 39.913 38.000 -0.067 0.000 1.248 69 I HN 0.483 nan 8.210 nan 0.000 0.453 70 Q N 2.002 121.843 119.800 0.069 0.000 2.267 70 Q HA 0.182 4.521 4.340 -0.001 0.000 0.255 70 Q C -0.749 175.230 176.000 -0.034 0.000 0.923 70 Q CA -0.373 55.424 55.803 -0.010 0.000 0.925 70 Q CB 1.076 29.772 28.738 -0.071 0.000 1.195 70 Q HN 0.670 nan 8.270 nan 0.000 0.417 71 D N 1.507 121.878 120.400 -0.048 0.000 2.357 71 D HA 0.174 4.813 4.640 -0.001 0.000 0.242 71 D C -0.815 175.460 176.300 -0.042 0.000 1.153 71 D CA 0.278 54.262 54.000 -0.027 0.000 0.918 71 D CB 0.900 41.695 40.800 -0.008 0.000 1.181 71 D HN 0.623 nan 8.370 nan 0.000 0.435 72 T N -1.958 112.587 114.554 -0.014 0.000 2.901 72 T HA 0.865 5.214 4.350 -0.001 0.000 0.293 72 T C -0.609 174.095 174.700 0.006 0.000 1.084 72 T CA -0.990 61.106 62.100 -0.007 0.000 1.008 72 T CB 1.452 70.323 68.868 0.006 0.000 1.170 72 T HN 0.474 nan 8.240 nan 0.000 0.509 73 K N -0.868 119.541 120.400 0.015 0.000 2.581 73 K HA 0.801 5.120 4.320 -0.001 0.000 0.249 73 K C 0.168 176.782 176.600 0.023 0.000 0.966 73 K CA -0.352 55.945 56.287 0.016 0.000 0.811 73 K CB 0.378 32.887 32.500 0.015 0.000 1.223 73 K HN 2.073 nan 8.250 nan 0.000 0.438 74 K N 0.243 120.655 120.400 0.019 0.000 3.148 74 K HA 0.069 4.388 4.320 -0.001 0.000 0.267 74 K C 1.976 178.592 176.600 0.027 0.000 0.996 74 K CA 2.082 58.381 56.287 0.021 0.000 0.737 74 K CB -2.708 29.805 32.500 0.020 0.000 1.308 74 K HN 2.857 nan 8.250 nan 0.000 0.470 75 G N -3.600 105.215 108.800 0.026 0.000 2.168 75 G HA2 0.239 4.198 3.960 -0.001 0.000 0.263 75 G HA3 0.239 4.198 3.960 -0.001 0.000 0.263 75 G C 0.461 175.383 174.900 0.037 0.000 0.977 75 G CA 1.826 46.944 45.100 0.029 0.000 0.659 75 G HN 2.357 nan 8.290 nan 0.000 0.533 76 K N 0.058 120.483 120.400 0.042 0.000 2.259 76 K HA 0.873 5.192 4.320 -0.001 0.000 0.249 76 K C 0.394 177.026 176.600 0.054 0.000 0.942 76 K CA -0.587 55.737 56.287 0.061 0.000 0.816 76 K CB 0.950 33.497 32.500 0.078 0.000 1.155 76 K HN 0.712 nan 8.250 nan 0.000 0.428 77 L N 2.048 123.309 121.223 0.064 0.000 2.540 77 L HA 0.116 4.455 4.340 -0.001 0.000 0.276 77 L C 0.962 177.796 176.870 -0.061 0.000 1.212 77 L CA 0.059 54.880 54.840 -0.031 0.000 0.893 77 L CB 0.564 42.602 42.059 -0.036 0.000 1.138 77 L HN 0.741 nan 8.230 nan 0.000 0.491 78 K N 3.697 123.991 120.400 -0.177 0.000 2.248 78 K HA 0.424 4.743 4.320 -0.001 0.000 0.281 78 K C -1.319 175.119 176.600 -0.270 0.000 1.054 78 K CA -0.359 55.864 56.287 -0.107 0.000 0.903 78 K CB 0.542 33.014 32.500 -0.046 0.000 1.077 78 K HN 0.239 nan 8.250 nan 0.000 0.474 79 F N 2.901 122.892 119.950 0.069 0.000 2.520 79 F HA 0.298 4.824 4.527 -0.001 0.000 0.322 79 F C -0.097 175.760 175.800 0.095 0.000 1.103 79 F CA -0.966 57.090 58.000 0.093 0.000 0.926 79 F CB 1.808 40.858 39.000 0.083 0.000 1.154 79 F HN 0.088 nan 8.300 nan 0.000 0.453 80 V N 4.334 124.448 119.914 0.333 0.000 2.649 80 V HA 0.393 4.512 4.120 -0.001 0.000 0.292 80 V C 0.281 176.494 176.094 0.199 0.000 1.055 80 V CA -0.826 61.605 62.300 0.219 0.000 1.023 80 V CB 0.881 32.840 31.823 0.226 0.000 0.992 80 V HN 0.551 nan 8.190 nan 0.000 0.480 81 R N 2.741 123.283 120.500 0.070 0.000 2.528 81 R HA 0.343 4.682 4.340 -0.001 0.000 0.271 81 R C -0.243 176.168 176.300 0.186 0.000 1.056 81 R CA -0.760 55.398 56.100 0.096 0.000 1.117 81 R CB 0.134 30.323 30.300 -0.186 0.000 1.085 81 R HN 0.595 nan 8.270 nan 0.000 0.530 82 N N 0.589 119.501 118.700 0.353 0.000 2.430 82 N HA 0.098 4.837 4.740 -0.001 0.000 0.265 82 N C -0.703 175.139 175.510 0.554 0.000 1.100 82 N CA 0.058 53.379 53.050 0.452 0.000 0.961 82 N CB 0.673 39.375 38.487 0.358 0.000 1.075 82 N HN 0.355 nan 8.380 nan 0.000 0.478 83 C N 3.700 123.256 119.300 0.426 0.000 2.264 83 C HA 0.280 4.739 4.460 -0.001 0.000 0.322 83 C C 0.613 175.674 174.990 0.117 0.000 1.210 83 C CA -1.215 57.944 59.018 0.235 0.000 1.539 83 C CB -1.443 26.331 27.740 0.057 0.000 2.167 83 C HN 0.654 nan 8.230 nan 0.000 0.463 84 F N 7.043 126.663 119.950 -0.550 0.000 2.635 84 F HA 0.141 4.668 4.527 -0.001 0.000 0.379 84 F C -0.893 174.505 175.800 -0.670 0.000 1.094 84 F CA -0.887 56.437 58.000 -1.126 0.000 1.300 84 F CB 0.839 38.602 39.000 -2.062 0.000 1.035 84 F HN 0.483 nan 8.300 nan 0.000 0.581 85 P HA -0.002 nan 4.420 nan 0.000 0.256 85 P C -0.698 176.355 177.300 -0.412 0.000 1.384 85 P CA 0.321 62.483 63.100 -1.564 0.000 0.879 85 P CB -0.106 30.740 31.700 -1.424 0.000 1.403 86 H N 0.300 119.486 119.070 0.192 0.000 2.511 86 H HA 0.237 4.792 4.556 -0.001 0.000 0.346 86 H C -0.151 175.505 175.328 0.547 0.000 1.128 86 H CA -0.010 56.265 56.048 0.379 0.000 1.342 86 H CB 0.864 30.878 29.762 0.420 0.000 1.470 86 H HN 0.231 nan 8.280 nan 0.000 0.546 87 H N 0.940 120.243 119.070 0.388 0.000 2.685 87 H HA 0.335 4.890 4.556 -0.001 0.000 0.307 87 H C 0.743 176.270 175.328 0.332 0.000 1.017 87 H CA -0.015 56.150 56.048 0.196 0.000 1.237 87 H CB 0.293 30.003 29.762 -0.086 0.000 1.409 87 H HN 0.980 nan 8.280 nan 0.000 0.488 88 G N 3.296 112.287 108.800 0.318 0.000 2.582 88 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.288 88 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.288 88 G C -0.767 174.262 174.900 0.215 0.000 1.247 88 G CA 0.256 45.502 45.100 0.243 0.000 0.972 88 G HN 0.647 nan 8.290 nan 0.000 0.557 89 Y N 0.900 121.149 120.300 -0.085 0.000 2.359 89 Y HA 0.408 4.958 4.550 -0.001 0.000 0.330 89 Y C 1.885 177.408 175.900 -0.628 0.000 1.143 89 Y CA 0.512 58.267 58.100 -0.575 0.000 1.318 89 Y CB 0.821 39.001 38.460 -0.468 0.000 1.234 89 Y HN 0.595 nan 8.280 nan 0.000 0.522 90 I N -0.418 119.578 120.570 -0.958 0.000 3.812 90 I HA 0.280 4.449 4.170 -0.001 0.000 0.320 90 I C -0.649 174.880 176.117 -0.980 0.000 1.276 90 I CA 0.073 60.868 61.300 -0.842 0.000 1.164 90 I CB -0.324 37.198 38.000 -0.798 0.000 1.009 90 I HN 0.514 nan 8.210 nan 0.000 0.431 91 H N -0.849 117.980 119.070 -0.403 0.000 2.985 91 H HA 0.457 5.013 4.556 -0.001 0.000 0.360 91 H C -0.755 174.425 175.328 -0.246 0.000 1.221 91 H CA -1.030 54.839 56.048 -0.299 0.000 1.121 91 H CB 0.436 30.090 29.762 -0.179 0.000 1.854 91 H HN -0.062 nan 8.280 nan 0.000 0.551 92 N N 1.359 119.998 118.700 -0.103 0.000 2.416 92 N HA 0.013 4.753 4.740 -0.001 0.000 0.265 92 N C -1.181 174.278 175.510 -0.085 0.000 1.195 92 N CA 0.163 53.133 53.050 -0.133 0.000 0.943 92 N CB 0.148 38.541 38.487 -0.156 0.000 1.115 92 N HN 0.454 nan 8.380 nan 0.000 0.481 93 Y N 1.447 121.602 120.300 -0.241 0.000 2.341 93 Y HA 0.614 5.163 4.550 -0.001 0.000 0.337 93 Y C 0.654 176.390 175.900 -0.274 0.000 1.014 93 Y CA -0.130 57.821 58.100 -0.249 0.000 1.111 93 Y CB 0.961 39.241 38.460 -0.301 0.000 1.194 93 Y HN 0.561 nan 8.280 nan 0.000 0.462 94 G N 2.059 110.463 108.800 -0.661 0.000 2.694 94 G HA2 0.732 4.691 3.960 -0.001 0.000 0.246 94 G HA3 0.732 4.691 3.960 -0.001 0.000 0.246 94 G C -1.890 172.620 174.900 -0.650 0.000 1.205 94 G CA -0.300 44.500 45.100 -0.501 0.000 0.891 94 G HN 1.018 nan 8.290 nan 0.000 0.515 95 A N -1.526 120.993 122.820 -0.503 0.000 2.588 95 A HA 0.761 5.080 4.320 -0.001 0.000 0.290 95 A C -2.136 175.205 177.584 -0.405 0.000 1.136 95 A CA -0.574 51.163 52.037 -0.500 0.000 0.681 95 A CB 1.152 19.941 19.000 -0.351 0.000 1.282 95 A HN 0.741 nan 8.150 nan 0.000 0.421 96 F N 1.560 121.337 119.950 -0.289 0.000 2.415 96 F HA 0.537 5.063 4.527 -0.001 0.000 0.348 96 F C -1.846 173.792 175.800 -0.270 0.000 1.119 96 F CA -2.565 55.265 58.000 -0.284 0.000 1.069 96 F CB 1.528 40.332 39.000 -0.328 0.000 1.124 96 F HN 0.272 nan 8.300 nan 0.000 0.472 97 P HA 0.043 nan 4.420 nan 0.000 0.274 97 P C -0.797 176.327 177.300 -0.295 0.000 1.246 97 P CA 0.043 63.048 63.100 -0.157 0.000 0.795 97 P CB 0.735 32.337 31.700 -0.163 0.000 1.006 98 Q N -2.736 116.745 119.800 -0.533 0.000 2.494 98 Q HA -0.142 4.198 4.340 -0.001 0.000 0.272 98 Q C -0.034 175.649 176.000 -0.529 0.000 1.145 98 Q CA 1.086 56.005 55.803 -1.475 0.000 0.943 98 Q CB -2.629 25.287 28.738 -1.371 0.000 1.338 98 Q HN 0.812 nan 8.270 nan 0.000 0.492 99 T N -3.572 110.967 114.554 -0.026 0.000 2.901 99 T HA 0.736 5.085 4.350 -0.001 0.000 0.293 99 T C -1.412 173.642 174.700 0.591 0.000 1.084 99 T CA -0.763 61.520 62.100 0.305 0.000 1.008 99 T CB 2.486 71.460 68.868 0.177 0.000 1.170 99 T HN 0.326 nan 8.240 nan 0.000 0.509 100 W N 1.115 122.624 121.300 0.348 0.000 3.615 100 W HA 0.431 5.091 4.660 -0.001 0.000 0.319 100 W C -1.515 175.172 176.519 0.279 0.000 1.172 100 W CA -0.741 56.819 57.345 0.360 0.000 1.240 100 W CB 1.547 31.283 29.460 0.460 0.000 1.313 100 W HN 0.706 nan 8.180 nan 0.000 0.487 101 E N 3.920 124.163 120.200 0.071 0.000 1.893 101 E HA 0.017 4.366 4.350 -0.001 0.000 0.269 101 E C -0.295 176.026 176.600 -0.465 0.000 1.129 101 E CA -0.073 56.303 56.400 -0.040 0.000 0.904 101 E CB 0.584 30.273 29.700 -0.019 0.000 1.077 101 E HN 0.289 nan 8.360 nan 0.000 0.407 102 D N 4.438 124.584 120.400 -0.424 0.000 2.502 102 D HA -0.055 4.584 4.640 -0.001 0.000 0.249 102 D C -1.446 174.638 176.300 -0.359 0.000 1.188 102 D CA -1.253 52.304 54.000 -0.739 0.000 0.890 102 D CB 0.927 41.539 40.800 -0.313 0.000 1.140 102 D HN 0.169 nan 8.370 nan 0.000 0.505 103 P HA 0.032 nan 4.420 nan 0.000 0.255 103 P C 0.284 177.534 177.300 -0.084 0.000 1.248 103 P CA 0.105 63.091 63.100 -0.189 0.000 0.807 103 P CB 0.558 32.181 31.700 -0.128 0.000 1.150 104 N N 0.255 118.901 118.700 -0.091 0.000 2.280 104 N HA 0.072 4.811 4.740 -0.001 0.000 0.192 104 N C 0.604 176.117 175.510 0.004 0.000 1.109 104 N CA 0.384 53.427 53.050 -0.012 0.000 0.855 104 N CB 1.000 39.504 38.487 0.028 0.000 0.974 104 N HN 0.182 nan 8.380 nan 0.000 0.482 105 V N -2.675 117.247 119.914 0.013 0.000 2.841 105 V HA 0.511 4.630 4.120 -0.001 0.000 0.310 105 V C 0.006 176.168 176.094 0.115 0.000 1.090 105 V CA -1.122 61.195 62.300 0.029 0.000 0.930 105 V CB 1.931 33.738 31.823 -0.026 0.000 1.014 105 V HN -0.107 nan 8.190 nan 0.000 0.425 106 S N 2.005 117.762 115.700 0.095 0.000 2.505 106 S HA 0.408 4.878 4.470 -0.001 0.000 0.276 106 S C -0.229 174.492 174.600 0.202 0.000 1.274 106 S CA -0.224 58.059 58.200 0.138 0.000 1.053 106 S CB -0.425 62.813 63.200 0.063 0.000 0.919 106 S HN 0.883 nan 8.310 nan 0.000 0.490 107 H N 6.404 125.486 119.070 0.021 0.000 2.767 107 H HA 0.212 4.767 4.556 -0.001 0.000 0.316 107 H C -1.228 174.148 175.328 0.079 0.000 1.059 107 H CA -1.651 54.441 56.048 0.075 0.000 1.461 107 H CB 0.567 30.405 29.762 0.128 0.000 1.475 107 H HN 0.480 nan 8.280 nan 0.000 0.531 108 P HA -0.157 nan 4.420 nan 0.000 0.218 108 P C 0.525 177.934 177.300 0.181 0.000 1.148 108 P CA 1.108 64.296 63.100 0.146 0.000 0.822 108 P CB 0.620 32.390 31.700 0.116 0.000 0.784 109 E N -0.157 120.214 120.200 0.284 0.000 2.107 109 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 109 E C 1.968 178.605 176.600 0.062 0.000 0.982 109 E CA 1.944 58.553 56.400 0.348 0.000 0.809 109 E CB -1.058 29.075 29.700 0.721 0.000 0.756 109 E HN 0.426 nan 8.360 nan 0.000 0.459 110 T N -3.790 110.770 114.554 0.010 0.000 3.001 110 T HA 0.280 4.629 4.350 -0.001 0.000 0.251 110 T C 1.147 175.780 174.700 -0.112 0.000 1.040 110 T CA 0.430 62.425 62.100 -0.176 0.000 0.985 110 T CB -0.037 68.663 68.868 -0.280 0.000 1.011 110 T HN 0.156 nan 8.240 nan 0.000 0.509 111 K N -0.081 120.308 120.400 -0.018 0.000 3.117 111 K HA 0.180 4.499 4.320 -0.001 0.000 0.269 111 K C 0.229 176.809 176.600 -0.034 0.000 1.098 111 K CA 1.189 57.469 56.287 -0.011 0.000 0.785 111 K CB -2.695 29.788 32.500 -0.029 0.000 1.242 111 K HN 1.813 nan 8.250 nan 0.000 0.491 112 A N -1.144 121.652 122.820 -0.040 0.000 2.606 112 A HA 0.876 5.195 4.320 -0.001 0.000 0.293 112 A C 0.389 177.922 177.584 -0.086 0.000 1.082 112 A CA -0.097 51.893 52.037 -0.080 0.000 0.685 112 A CB 1.326 20.238 19.000 -0.146 0.000 1.284 112 A HN 1.740 nan 8.150 nan 0.000 0.408 113 V N 0.015 119.879 119.914 -0.083 0.000 3.051 113 V HA 0.711 4.830 4.120 -0.001 0.000 0.306 113 V C 0.881 176.804 176.094 -0.285 0.000 1.083 113 V CA 0.122 62.374 62.300 -0.080 0.000 1.104 113 V CB 0.505 32.299 31.823 -0.048 0.000 1.027 113 V HN 1.596 nan 8.190 nan 0.000 0.483 114 G N 1.240 109.836 108.800 -0.340 0.000 2.572 114 G HA2 0.288 4.247 3.960 -0.001 0.000 0.261 114 G HA3 0.288 4.247 3.960 -0.001 0.000 0.261 114 G C 0.394 175.163 174.900 -0.219 0.000 1.197 114 G CA 0.279 45.141 45.100 -0.398 0.000 0.870 114 G HN 1.106 nan 8.290 nan 0.000 0.548 115 D N -0.876 119.426 120.400 -0.163 0.000 2.324 115 D HA -0.054 4.585 4.640 -0.001 0.000 0.235 115 D C 0.989 177.281 176.300 -0.013 0.000 1.095 115 D CA -0.224 53.730 54.000 -0.077 0.000 0.871 115 D CB -0.284 40.486 40.800 -0.050 0.000 0.906 115 D HN 0.392 nan 8.370 nan 0.000 0.522 116 N N -0.186 118.475 118.700 -0.065 0.000 2.828 116 N HA -0.163 4.576 4.740 -0.001 0.000 0.248 116 N C -1.387 174.356 175.510 0.389 0.000 1.044 116 N CA 1.130 54.248 53.050 0.113 0.000 0.851 116 N CB -0.897 37.725 38.487 0.226 0.000 1.136 116 N HN 0.305 nan 8.380 nan 0.000 0.572 117 D N -0.926 119.609 120.400 0.226 0.000 2.350 117 D HA 0.493 5.132 4.640 -0.001 0.000 0.238 117 D C -2.340 174.078 176.300 0.197 0.000 0.989 117 D CA -1.431 52.692 54.000 0.205 0.000 0.921 117 D CB 1.198 42.038 40.800 0.068 0.000 1.297 117 D HN -0.043 nan 8.370 nan 0.000 0.490 118 P HA 0.088 nan 4.420 nan 0.000 0.270 118 P C 0.126 177.421 177.300 -0.008 0.000 1.227 118 P CA -0.214 62.886 63.100 -0.001 0.000 0.788 118 P CB 0.678 32.193 31.700 -0.308 0.000 0.926 119 I N 1.792 122.373 120.570 0.019 0.000 2.692 119 I HA -0.013 4.156 4.170 -0.001 0.000 0.284 119 I C 0.147 176.130 176.117 -0.223 0.000 1.159 119 I CA 0.190 61.470 61.300 -0.033 0.000 1.423 119 I CB 0.295 38.307 38.000 0.021 0.000 1.380 119 I HN 0.249 nan 8.210 nan 0.000 0.580 120 D N 6.726 126.975 120.400 -0.251 0.000 2.264 120 D HA 0.354 4.994 4.640 -0.001 0.000 0.249 120 D C -0.669 175.256 176.300 -0.625 0.000 1.070 120 D CA -0.056 53.666 54.000 -0.464 0.000 0.912 120 D CB 1.897 42.480 40.800 -0.361 0.000 1.193 120 D HN 0.137 nan 8.370 nan 0.000 0.427 121 V N 2.004 121.417 119.914 -0.834 0.000 2.638 121 V HA 0.322 4.441 4.120 -0.001 0.000 0.306 121 V C -0.132 175.559 176.094 -0.671 0.000 1.052 121 V CA -0.834 60.984 62.300 -0.804 0.000 0.885 121 V CB 1.815 33.007 31.823 -1.051 0.000 0.999 121 V HN 0.317 nan 8.190 nan 0.000 0.424 122 L N 3.905 124.825 121.223 -0.505 0.000 2.277 122 L HA 0.553 4.892 4.340 -0.001 0.000 0.284 122 L C 0.139 176.806 176.870 -0.337 0.000 1.028 122 L CA -0.223 54.357 54.840 -0.433 0.000 0.835 122 L CB 1.252 42.937 42.059 -0.624 0.000 1.215 122 L HN 0.593 nan 8.230 nan 0.000 0.425 123 E N 4.727 124.775 120.200 -0.255 0.000 2.130 123 E HA 0.147 4.497 4.350 -0.001 0.000 0.284 123 E C 0.518 177.017 176.600 -0.168 0.000 1.018 123 E CA -0.369 55.910 56.400 -0.203 0.000 0.817 123 E CB 1.611 31.203 29.700 -0.181 0.000 1.078 123 E HN 0.711 nan 8.360 nan 0.000 0.396 124 I N 1.734 122.177 120.570 -0.211 0.000 3.810 124 I HA 0.342 4.512 4.170 -0.001 0.000 0.322 124 I C 0.839 176.841 176.117 -0.192 0.000 1.288 124 I CA -0.548 60.594 61.300 -0.264 0.000 1.143 124 I CB 0.132 37.812 38.000 -0.533 0.000 1.012 124 I HN 0.272 nan 8.210 nan 0.000 0.423 125 G N 2.023 110.766 108.800 -0.095 0.000 2.667 125 G HA2 0.059 4.018 3.960 -0.001 0.000 0.250 125 G HA3 0.059 4.018 3.960 -0.001 0.000 0.250 125 G C 0.803 175.728 174.900 0.041 0.000 1.212 125 G CA 0.222 45.333 45.100 0.018 0.000 0.874 125 G HN 0.647 nan 8.290 nan 0.000 0.561 126 E N -0.896 119.356 120.200 0.088 0.000 2.106 126 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 126 E C 0.657 177.272 176.600 0.025 0.000 0.984 126 E CA 0.936 57.381 56.400 0.074 0.000 0.806 126 E CB -0.346 29.408 29.700 0.090 0.000 0.750 126 E HN 0.272 nan 8.360 nan 0.000 0.458 127 T N 2.081 116.647 114.554 0.020 0.000 2.884 127 T HA 0.274 4.623 4.350 -0.001 0.000 0.298 127 T C 0.356 175.042 174.700 -0.023 0.000 0.998 127 T CA -0.378 61.733 62.100 0.018 0.000 1.124 127 T CB 0.879 69.769 68.868 0.035 0.000 0.931 127 T HN 0.089 nan 8.240 nan 0.000 0.531 128 I N 2.862 123.427 120.570 -0.008 0.000 2.471 128 I HA 0.321 4.491 4.170 -0.001 0.000 0.286 128 I C 1.011 177.134 176.117 0.010 0.000 1.079 128 I CA -0.509 60.769 61.300 -0.037 0.000 1.398 128 I CB 0.588 38.598 38.000 0.017 0.000 1.403 128 I HN 0.684 nan 8.210 nan 0.000 0.530 129 A N 7.038 129.838 122.820 -0.034 0.000 2.259 129 A HA 0.556 4.875 4.320 -0.001 0.000 0.278 129 A C -0.809 176.805 177.584 0.050 0.000 1.107 129 A CA -0.177 51.841 52.037 -0.031 0.000 0.828 129 A CB 0.483 19.398 19.000 -0.142 0.000 1.111 129 A HN 0.683 nan 8.150 nan 0.000 0.498 130 Y N -2.230 118.059 120.300 -0.018 0.000 2.485 130 Y HA 0.642 5.192 4.550 -0.002 0.000 0.345 130 Y C 0.099 175.996 175.900 -0.005 0.000 0.998 130 Y CA -0.994 57.105 58.100 -0.001 0.000 1.059 130 Y CB 0.341 38.812 38.460 0.018 0.000 1.234 130 Y HN 0.461 nan 8.280 nan 0.000 0.461 131 T N 3.132 117.768 114.554 0.137 0.000 2.871 131 T HA 0.350 4.700 4.350 -0.001 0.000 0.296 131 T C 1.166 175.909 174.700 0.073 0.000 0.998 131 T CA 1.773 63.914 62.100 0.067 0.000 1.162 131 T CB -0.061 68.901 68.868 0.157 0.000 0.947 131 T HN 1.476 nan 8.240 nan 0.000 0.536 132 G N 2.780 111.544 108.800 -0.060 0.000 2.199 132 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 132 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 132 G C 0.138 174.957 174.900 -0.134 0.000 0.982 132 G CA 0.263 45.331 45.100 -0.054 0.000 0.632 132 G HN 0.851 nan 8.290 nan 0.000 0.529 133 Q N 0.494 120.033 119.800 -0.435 0.000 2.337 133 Q HA 0.453 4.792 4.340 -0.001 0.000 0.270 133 Q C -0.234 175.558 176.000 -0.346 0.000 1.002 133 Q CA -0.074 55.300 55.803 -0.716 0.000 0.888 133 Q CB 0.841 28.706 28.738 -1.454 0.000 1.222 133 Q HN 0.288 nan 8.270 nan 0.000 0.400 134 V N 5.668 125.463 119.914 -0.198 0.000 2.334 134 V HA 0.329 4.448 4.120 -0.001 0.000 0.281 134 V C -0.459 175.593 176.094 -0.069 0.000 1.016 134 V CA -0.474 61.733 62.300 -0.156 0.000 0.832 134 V CB 0.981 32.672 31.823 -0.221 0.000 0.999 134 V HN 0.808 nan 8.190 nan 0.000 0.439 135 K N 3.518 123.872 120.400 -0.078 0.000 2.328 135 K HA 0.834 5.153 4.320 -0.001 0.000 0.246 135 K C -1.105 175.503 176.600 0.013 0.000 0.955 135 K CA -1.122 55.148 56.287 -0.029 0.000 0.817 135 K CB 2.030 34.492 32.500 -0.062 0.000 1.208 135 K HN 0.290 nan 8.250 nan 0.000 0.432 136 Q N 1.193 121.012 119.800 0.032 0.000 2.274 136 Q HA 0.380 4.719 4.340 -0.001 0.000 0.256 136 Q C -0.548 175.487 176.000 0.058 0.000 0.927 136 Q CA -0.686 55.146 55.803 0.048 0.000 0.939 136 Q CB 1.787 30.546 28.738 0.034 0.000 1.201 136 Q HN 0.573 nan 8.270 nan 0.000 0.426 137 V N -1.187 118.794 119.914 0.112 0.000 3.074 137 V HA 0.701 4.820 4.120 -0.001 0.000 0.314 137 V C -0.826 175.377 176.094 0.182 0.000 1.117 137 V CA -1.197 61.179 62.300 0.126 0.000 1.014 137 V CB 2.343 34.248 31.823 0.137 0.000 1.057 137 V HN 0.601 nan 8.190 nan 0.000 0.438 138 K N 1.697 122.180 120.400 0.138 0.000 2.182 138 K HA 0.824 5.143 4.320 -0.001 0.000 0.262 138 K C -0.328 176.369 176.600 0.160 0.000 0.957 138 K CA -0.297 56.083 56.287 0.154 0.000 0.842 138 K CB 2.082 34.629 32.500 0.078 0.000 1.099 138 K HN 1.107 nan 8.250 nan 0.000 0.438 139 A N 3.268 126.215 122.820 0.211 0.000 2.328 139 A HA 0.347 4.666 4.320 -0.001 0.000 0.284 139 A C 0.437 178.066 177.584 0.075 0.000 1.160 139 A CA -0.433 51.676 52.037 0.120 0.000 0.818 139 A CB 0.026 19.089 19.000 0.104 0.000 1.087 139 A HN 0.841 nan 8.150 nan 0.000 0.504 140 L N 1.998 123.238 121.223 0.027 0.000 2.609 140 L HA 0.441 4.780 4.340 -0.001 0.000 0.230 140 L C 1.158 178.038 176.870 0.018 0.000 1.064 140 L CA 0.657 55.511 54.840 0.023 0.000 0.873 140 L CB 0.244 42.304 42.059 0.002 0.000 1.139 140 L HN 0.856 nan 8.230 nan 0.000 0.490 141 G N -0.280 108.521 108.800 0.001 0.000 2.427 141 G HA2 0.526 4.485 3.960 -0.001 0.000 0.306 141 G HA3 0.526 4.485 3.960 -0.001 0.000 0.306 141 G C -2.154 172.746 174.900 -0.000 0.000 1.280 141 G CA -0.310 44.792 45.100 0.004 0.000 0.837 141 G HN -0.135 nan 8.290 nan 0.000 0.482 142 I N -0.673 119.911 120.570 0.023 0.000 2.828 142 I HA 0.608 4.777 4.170 -0.001 0.000 0.295 142 I C -1.372 174.851 176.117 0.176 0.000 1.459 142 I CA -1.037 60.319 61.300 0.093 0.000 1.015 142 I CB 2.111 40.179 38.000 0.114 0.000 1.345 142 I HN 0.591 nan 8.210 nan 0.000 0.449 143 M N 5.889 125.635 119.600 0.243 0.000 2.393 143 M HA 0.547 5.027 4.480 -0.001 0.000 0.316 143 M C -0.286 176.200 176.300 0.309 0.000 1.087 143 M CA -0.668 54.791 55.300 0.265 0.000 0.937 143 M CB 2.089 34.796 32.600 0.179 0.000 1.668 143 M HN 0.623 nan 8.290 nan 0.000 0.438 144 A N 3.593 126.495 122.820 0.137 0.000 2.923 144 A HA 0.457 4.777 4.320 -0.001 0.000 0.306 144 A C -0.658 176.702 177.584 -0.374 0.000 1.542 144 A CA -0.445 51.266 52.037 -0.542 0.000 1.225 144 A CB -0.496 18.010 19.000 -0.824 0.000 1.147 144 A HN 0.730 nan 8.150 nan 0.000 0.542 145 L N 2.623 123.570 121.223 -0.461 0.000 2.397 145 L HA 0.364 4.703 4.340 -0.001 0.000 0.271 145 L C -0.518 175.988 176.870 -0.607 0.000 1.148 145 L CA -0.091 54.247 54.840 -0.837 0.000 0.825 145 L CB 0.696 42.285 42.059 -0.783 0.000 1.117 145 L HN 0.415 nan 8.230 nan 0.000 0.456 146 L N 4.976 125.865 121.223 -0.557 0.000 2.313 146 L HA 0.318 4.657 4.340 -0.001 0.000 0.273 146 L C -0.709 175.984 176.870 -0.295 0.000 1.028 146 L CA -0.244 54.370 54.840 -0.375 0.000 0.871 146 L CB 0.587 42.460 42.059 -0.310 0.000 1.242 146 L HN 0.641 nan 8.230 nan 0.000 0.434 147 D N 4.153 124.416 120.400 -0.229 0.000 2.347 147 D HA 0.137 4.777 4.640 -0.001 0.000 0.235 147 D C 0.350 176.577 176.300 -0.123 0.000 1.149 147 D CA 0.123 54.042 54.000 -0.135 0.000 0.850 147 D CB 0.634 41.405 40.800 -0.048 0.000 1.061 147 D HN 0.501 nan 8.370 nan 0.000 0.487 148 E N 2.458 122.582 120.200 -0.126 0.000 2.269 148 E HA -0.246 4.103 4.350 -0.001 0.000 0.223 148 E C 0.832 177.367 176.600 -0.108 0.000 1.244 148 E CA 0.492 56.825 56.400 -0.112 0.000 0.713 148 E CB -1.499 28.143 29.700 -0.098 0.000 1.178 148 E HN 0.902 nan 8.360 nan 0.000 0.370 149 G N 0.164 108.888 108.800 -0.126 0.000 2.155 149 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 149 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 149 G C -0.051 174.764 174.900 -0.142 0.000 0.983 149 G CA 0.921 45.945 45.100 -0.127 0.000 0.676 149 G HN 0.442 nan 8.290 nan 0.000 0.528 150 E N 0.165 120.269 120.200 -0.159 0.000 2.212 150 E HA 0.467 4.816 4.350 -0.001 0.000 0.268 150 E C -0.174 176.276 176.600 -0.251 0.000 0.902 150 E CA -0.692 55.599 56.400 -0.181 0.000 0.779 150 E CB 1.206 30.823 29.700 -0.139 0.000 1.172 150 E HN 0.073 nan 8.360 nan 0.000 0.409 151 T N 2.048 116.407 114.554 -0.325 0.000 2.831 151 T HA 0.004 4.353 4.350 -0.001 0.000 0.291 151 T C -0.267 174.238 174.700 -0.325 0.000 0.981 151 T CA 0.645 62.490 62.100 -0.424 0.000 1.174 151 T CB -0.090 68.409 68.868 -0.615 0.000 0.929 151 T HN 0.358 nan 8.240 nan 0.000 0.532 152 D N 3.135 123.322 120.400 -0.355 0.000 2.849 152 D HA 0.197 4.836 4.640 -0.001 0.000 0.314 152 D C -0.714 175.473 176.300 -0.189 0.000 1.210 152 D CA -0.640 53.233 54.000 -0.211 0.000 0.756 152 D CB 0.062 40.747 40.800 -0.192 0.000 1.222 152 D HN 0.489 nan 8.370 nan 0.000 0.521 153 W N 2.049 123.284 121.300 -0.108 0.000 2.293 153 W HA 0.134 4.793 4.660 -0.001 0.000 0.342 153 W C 0.881 177.305 176.519 -0.159 0.000 1.274 153 W CA -0.030 57.268 57.345 -0.080 0.000 1.290 153 W CB 0.666 30.119 29.460 -0.011 0.000 1.176 153 W HN -0.132 nan 8.180 nan 0.000 0.570 154 K N 3.281 123.732 120.400 0.085 0.000 2.507 154 K HA 0.343 4.663 4.320 -0.001 0.000 0.253 154 K C -1.007 175.540 176.600 -0.089 0.000 0.969 154 K CA -0.911 55.299 56.287 -0.129 0.000 0.908 154 K CB 1.214 33.541 32.500 -0.288 0.000 1.127 154 K HN 0.180 nan 8.250 nan 0.000 0.437 155 V N 4.798 124.599 119.914 -0.188 0.000 2.488 155 V HA 0.252 4.371 4.120 -0.001 0.000 0.277 155 V C 0.678 176.630 176.094 -0.235 0.000 1.046 155 V CA -0.537 61.651 62.300 -0.187 0.000 0.986 155 V CB 0.585 32.249 31.823 -0.266 0.000 0.989 155 V HN 0.535 nan 8.190 nan 0.000 0.475 156 I N 4.916 125.391 120.570 -0.159 0.000 2.325 156 I HA 0.626 4.795 4.170 -0.001 0.000 0.291 156 I C 0.452 176.483 176.117 -0.143 0.000 1.019 156 I CA 0.467 61.660 61.300 -0.178 0.000 1.302 156 I CB 1.069 38.990 38.000 -0.131 0.000 1.401 156 I HN 0.764 nan 8.210 nan 0.000 0.485 157 A N 6.575 129.291 122.820 -0.173 0.000 2.532 157 A HA 0.907 5.226 4.320 -0.001 0.000 0.290 157 A C -1.467 176.046 177.584 -0.119 0.000 1.143 157 A CA -0.551 51.424 52.037 -0.103 0.000 0.728 157 A CB 1.720 20.678 19.000 -0.069 0.000 1.317 157 A HN 0.573 nan 8.150 nan 0.000 0.414 158 I N 0.272 120.807 120.570 -0.057 0.000 2.619 158 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 158 I C -0.888 175.221 176.117 -0.013 0.000 1.100 158 I CA -0.271 60.996 61.300 -0.056 0.000 1.043 158 I CB 1.892 39.867 38.000 -0.040 0.000 1.239 158 I HN 0.691 nan 8.210 nan 0.000 0.420 159 D N 6.572 126.960 120.400 -0.019 0.000 2.493 159 D HA 0.016 4.655 4.640 -0.001 0.000 0.240 159 D C 1.519 177.826 176.300 0.011 0.000 1.142 159 D CA 0.277 54.275 54.000 -0.003 0.000 0.872 159 D CB 0.857 41.651 40.800 -0.010 0.000 1.173 159 D HN 0.593 nan 8.370 nan 0.000 0.467 160 I N 1.313 121.893 120.570 0.018 0.000 2.567 160 I HA -0.195 3.975 4.170 -0.001 0.000 0.257 160 I C 1.000 177.125 176.117 0.012 0.000 1.184 160 I CA 0.926 62.235 61.300 0.015 0.000 1.451 160 I CB -0.331 37.678 38.000 0.014 0.000 1.089 160 I HN 0.203 nan 8.210 nan 0.000 0.441 161 N N 0.806 119.515 118.700 0.015 0.000 2.467 161 N HA -0.035 4.704 4.740 -0.001 0.000 0.184 161 N C 0.180 175.701 175.510 0.019 0.000 1.106 161 N CA 0.042 53.103 53.050 0.017 0.000 0.892 161 N CB -0.050 38.451 38.487 0.023 0.000 0.969 161 N HN 0.467 nan 8.380 nan 0.000 0.454 162 D N 0.414 120.826 120.400 0.020 0.000 2.424 162 D HA 0.030 4.669 4.640 -0.001 0.000 0.244 162 D C -1.545 174.766 176.300 0.018 0.000 1.134 162 D CA -1.735 52.282 54.000 0.029 0.000 0.881 162 D CB 1.164 41.991 40.800 0.046 0.000 1.191 162 D HN -0.090 nan 8.370 nan 0.000 0.445 163 P HA -0.123 nan 4.420 nan 0.000 0.217 163 P C 0.887 178.171 177.300 -0.028 0.000 1.148 163 P CA 0.998 64.097 63.100 -0.001 0.000 0.828 163 P CB 0.179 31.882 31.700 0.005 0.000 0.783 164 L N -2.254 118.952 121.223 -0.027 0.000 2.567 164 L HA 0.133 4.472 4.340 -0.001 0.000 0.225 164 L C 2.218 179.033 176.870 -0.091 0.000 1.119 164 L CA 0.223 55.002 54.840 -0.102 0.000 0.871 164 L CB -0.673 41.324 42.059 -0.103 0.000 1.036 164 L HN -0.058 nan 8.230 nan 0.000 0.459 165 A N 1.564 124.367 122.820 -0.027 0.000 1.903 165 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 165 A C -0.155 177.406 177.584 -0.038 0.000 1.191 165 A CA 1.862 53.889 52.037 -0.017 0.000 0.638 165 A CB -1.744 17.256 19.000 -0.001 0.000 0.823 165 A HN 0.271 nan 8.150 nan 0.000 0.451 166 P HA -0.115 nan 4.420 nan 0.000 0.221 166 P C 0.905 178.169 177.300 -0.060 0.000 1.145 166 P CA 1.401 64.476 63.100 -0.042 0.000 0.795 166 P CB -0.006 31.672 31.700 -0.036 0.000 0.775 167 K N -1.443 118.877 120.400 -0.132 0.000 2.367 167 K HA 0.161 4.480 4.320 -0.001 0.000 0.194 167 K C 0.264 176.777 176.600 -0.144 0.000 1.027 167 K CA 0.094 56.268 56.287 -0.189 0.000 1.075 167 K CB 0.173 32.390 32.500 -0.471 0.000 0.845 167 K HN 0.168 nan 8.250 nan 0.000 0.529 168 L N 0.939 122.109 121.223 -0.088 0.000 2.264 168 L HA 0.234 4.574 4.340 -0.001 0.000 0.287 168 L C 0.940 177.831 176.870 0.035 0.000 1.039 168 L CA -0.267 54.583 54.840 0.017 0.000 0.829 168 L CB 1.150 43.235 42.059 0.045 0.000 1.211 168 L HN 0.159 nan 8.230 nan 0.000 0.427 169 N N 1.548 120.283 118.700 0.058 0.000 2.503 169 N HA 0.075 4.814 4.740 -0.001 0.000 0.210 169 N C 0.215 175.758 175.510 0.055 0.000 1.077 169 N CA 0.057 53.137 53.050 0.049 0.000 0.855 169 N CB 0.566 39.081 38.487 0.045 0.000 1.323 169 N HN 0.574 nan 8.380 nan 0.000 0.452 170 D N -1.922 118.518 120.400 0.066 0.000 2.592 170 D HA 0.368 5.008 4.640 -0.001 0.000 0.263 170 D C 0.663 177.001 176.300 0.064 0.000 1.132 170 D CA -0.615 53.420 54.000 0.059 0.000 0.996 170 D CB 2.115 42.946 40.800 0.053 0.000 1.442 170 D HN -0.024 nan 8.370 nan 0.000 0.486 171 I N 1.457 122.055 120.570 0.047 0.000 2.315 171 I HA -0.246 3.923 4.170 -0.001 0.000 0.251 171 I C 1.524 177.677 176.117 0.059 0.000 1.125 171 I CA 1.890 63.214 61.300 0.040 0.000 1.392 171 I CB -0.097 37.914 38.000 0.018 0.000 1.065 171 I HN 0.374 nan 8.210 nan 0.000 0.424 172 E N 0.251 120.488 120.200 0.061 0.000 2.153 172 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 172 E C 1.780 178.443 176.600 0.104 0.000 0.988 172 E CA 1.349 57.789 56.400 0.066 0.000 0.811 172 E CB -0.472 29.259 29.700 0.052 0.000 0.746 172 E HN 0.516 nan 8.360 nan 0.000 0.466 173 D N 0.158 120.647 120.400 0.148 0.000 2.219 173 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 173 D C 1.827 178.341 176.300 0.356 0.000 0.970 173 D CA 0.669 54.827 54.000 0.264 0.000 0.851 173 D CB 0.024 40.989 40.800 0.275 0.000 0.943 173 D HN 0.097 nan 8.370 nan 0.000 0.488 174 V N 0.900 120.968 119.914 0.256 0.000 2.427 174 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 174 V C 2.426 178.706 176.094 0.311 0.000 1.051 174 V CA 1.400 63.884 62.300 0.307 0.000 1.048 174 V CB -0.349 31.535 31.823 0.101 0.000 0.666 174 V HN 0.045 nan 8.190 nan 0.000 0.456 175 E N 0.724 121.027 120.200 0.172 0.000 2.150 175 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 175 E C 2.178 178.821 176.600 0.070 0.000 0.985 175 E CA 1.428 57.898 56.400 0.116 0.000 0.814 175 E CB -0.244 29.494 29.700 0.063 0.000 0.752 175 E HN 0.588 nan 8.360 nan 0.000 0.466 176 K N -1.066 119.352 120.400 0.030 0.000 2.001 176 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 176 K C 1.616 178.029 176.600 -0.312 0.000 1.048 176 K CA 1.488 57.672 56.287 -0.171 0.000 0.932 176 K CB -0.253 32.083 32.500 -0.273 0.000 0.715 176 K HN 0.194 nan 8.250 nan 0.000 0.437 177 Y N -1.195 119.119 120.300 0.024 0.000 2.490 177 Y HA 0.102 4.652 4.550 -0.001 0.000 0.285 177 Y C 0.293 175.920 175.900 -0.455 0.000 1.117 177 Y CA 0.237 58.216 58.100 -0.203 0.000 1.262 177 Y CB 0.515 38.827 38.460 -0.247 0.000 1.043 177 Y HN -0.047 nan 8.280 nan 0.000 0.553 178 F N 1.102 121.132 119.950 0.134 0.000 2.679 178 F HA 0.347 4.873 4.527 -0.001 0.000 0.354 178 F C -2.463 173.374 175.800 0.062 0.000 1.423 178 F CA -3.100 54.958 58.000 0.097 0.000 1.141 178 F CB 0.126 39.185 39.000 0.099 0.000 1.168 178 F HN -0.204 nan 8.300 nan 0.000 0.530 179 P HA 0.066 nan 4.420 nan 0.000 0.260 179 P C 0.993 178.356 177.300 0.106 0.000 1.172 179 P CA 1.486 64.641 63.100 0.091 0.000 0.760 179 P CB 1.106 32.825 31.700 0.032 0.000 0.773 180 G N 2.480 111.337 108.800 0.096 0.000 2.225 180 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.254 180 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.254 180 G C 0.631 175.597 174.900 0.112 0.000 0.988 180 G CA 0.275 45.431 45.100 0.093 0.000 0.625 180 G HN 0.549 nan 8.290 nan 0.000 0.527 181 L N 0.928 122.235 121.223 0.141 0.000 2.017 181 L HA 0.263 4.602 4.340 -0.001 0.000 0.208 181 L C 2.753 179.688 176.870 0.109 0.000 1.073 181 L CA 2.533 57.455 54.840 0.136 0.000 0.745 181 L CB -0.485 41.673 42.059 0.166 0.000 0.894 181 L HN 0.416 nan 8.230 nan 0.000 0.432 182 L N -0.742 120.531 121.223 0.085 0.000 2.046 182 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 182 L C 2.798 179.689 176.870 0.036 0.000 1.077 182 L CA 1.605 56.474 54.840 0.048 0.000 0.747 182 L CB -0.571 41.501 42.059 0.021 0.000 0.896 182 L HN 0.327 nan 8.230 nan 0.000 0.432 183 R N 0.388 120.915 120.500 0.045 0.000 2.075 183 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 183 R C 2.296 178.640 176.300 0.073 0.000 1.126 183 R CA 1.401 57.525 56.100 0.040 0.000 0.963 183 R CB -0.205 30.124 30.300 0.048 0.000 0.858 183 R HN 0.320 nan 8.270 nan 0.000 0.435 184 A N -0.203 122.677 122.820 0.100 0.000 2.015 184 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 184 A C 2.049 179.676 177.584 0.070 0.000 1.163 184 A CA 1.734 53.844 52.037 0.120 0.000 0.646 184 A CB -0.538 18.555 19.000 0.155 0.000 0.806 184 A HN 0.437 nan 8.150 nan 0.000 0.448 185 T N 0.346 114.977 114.554 0.128 0.000 2.777 185 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 185 T C 2.021 176.933 174.700 0.353 0.000 1.040 185 T CA 1.205 63.469 62.100 0.273 0.000 1.141 185 T CB -0.397 68.661 68.868 0.316 0.000 0.868 185 T HN 0.683 nan 8.240 nan 0.000 0.444 186 N N 1.236 120.017 118.700 0.135 0.000 2.069 186 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 186 N C 1.952 177.614 175.510 0.254 0.000 1.031 186 N CA 1.646 54.692 53.050 -0.007 0.000 0.852 186 N CB -0.123 38.228 38.487 -0.225 0.000 1.018 186 N HN 0.568 nan 8.380 nan 0.000 0.423 187 E N -0.486 119.822 120.200 0.181 0.000 2.051 187 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 187 E C 1.943 178.647 176.600 0.173 0.000 0.991 187 E CA 1.149 57.658 56.400 0.182 0.000 0.799 187 E CB -0.431 29.379 29.700 0.183 0.000 0.748 187 E HN 0.476 nan 8.360 nan 0.000 0.449 188 W N 0.204 121.442 121.300 -0.103 0.000 2.317 188 W HA -0.230 4.429 4.660 -0.001 0.000 0.318 188 W C 1.880 178.260 176.519 -0.233 0.000 1.227 188 W CA 1.953 59.103 57.345 -0.325 0.000 1.269 188 W CB -0.506 28.540 29.460 -0.691 0.000 1.155 188 W HN 0.120 nan 8.180 nan 0.000 0.484 189 F N 0.037 120.222 119.950 0.391 0.000 2.365 189 F HA -0.066 4.460 4.527 -0.001 0.000 0.300 189 F C 2.455 178.411 175.800 0.260 0.000 1.090 189 F CA 1.525 59.727 58.000 0.337 0.000 1.408 189 F CB -0.759 38.491 39.000 0.416 0.000 1.060 189 F HN -0.188 nan 8.300 nan 0.000 0.534 190 R N 0.272 120.994 120.500 0.370 0.000 2.075 190 R HA -0.010 4.329 4.340 -0.001 0.000 0.226 190 R C 2.105 178.433 176.300 0.048 0.000 1.114 190 R CA 1.712 57.935 56.100 0.204 0.000 0.972 190 R CB -0.329 30.109 30.300 0.229 0.000 0.869 190 R HN 0.403 nan 8.270 nan 0.000 0.437 191 I N -1.934 118.633 120.570 -0.006 0.000 3.941 191 I HA 0.030 4.199 4.170 -0.001 0.000 0.321 191 I C 1.757 177.723 176.117 -0.253 0.000 1.284 191 I CA -0.022 61.212 61.300 -0.111 0.000 1.226 191 I CB -0.173 37.788 38.000 -0.064 0.000 1.045 191 I HN 0.027 nan 8.210 nan 0.000 0.420 192 Y N 2.284 122.213 120.300 -0.618 0.000 2.384 192 Y HA 0.011 4.560 4.550 -0.001 0.000 0.289 192 Y C 1.687 177.262 175.900 -0.542 0.000 1.152 192 Y CA 0.951 58.551 58.100 -0.834 0.000 1.258 192 Y CB -0.819 36.624 38.460 -1.696 0.000 0.979 192 Y HN 0.092 nan 8.280 nan 0.000 0.549 193 K N 0.235 120.134 120.400 -0.834 0.000 2.358 193 K HA 0.252 4.571 4.320 -0.001 0.000 0.197 193 K C 1.615 177.973 176.600 -0.404 0.000 1.025 193 K CA 0.265 56.153 56.287 -0.665 0.000 1.104 193 K CB 0.131 32.209 32.500 -0.703 0.000 0.855 193 K HN 0.359 nan 8.250 nan 0.000 0.531 194 I N 1.798 122.167 120.570 -0.336 0.000 2.264 194 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 194 I C -0.960 175.007 176.117 -0.250 0.000 1.111 194 I CA 1.246 62.408 61.300 -0.230 0.000 1.382 194 I CB -0.859 37.047 38.000 -0.156 0.000 1.060 194 I HN 0.028 nan 8.210 nan 0.000 0.418 195 P HA -0.121 nan 4.420 nan 0.000 0.222 195 P C 0.709 177.765 177.300 -0.406 0.000 1.147 195 P CA 1.227 63.963 63.100 -0.606 0.000 0.790 195 P CB -0.014 30.941 31.700 -1.242 0.000 0.780 196 D N -1.746 118.467 120.400 -0.313 0.000 2.340 196 D HA 0.102 4.741 4.640 -0.001 0.000 0.220 196 D C 1.522 177.738 176.300 -0.140 0.000 1.039 196 D CA 0.867 54.747 54.000 -0.200 0.000 0.866 196 D CB -0.219 40.462 40.800 -0.198 0.000 0.913 196 D HN 0.129 nan 8.370 nan 0.000 0.523 197 G N 1.123 109.840 108.800 -0.139 0.000 2.141 197 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 197 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 197 G C 0.311 175.149 174.900 -0.104 0.000 0.982 197 G CA -0.119 44.924 45.100 -0.094 0.000 0.662 197 G HN 0.292 nan 8.290 nan 0.000 0.527 198 K N 0.576 120.889 120.400 -0.145 0.000 2.095 198 K HA 0.546 4.866 4.320 -0.001 0.000 0.252 198 K C -2.308 174.207 176.600 -0.142 0.000 0.977 198 K CA -1.978 54.221 56.287 -0.147 0.000 0.900 198 K CB 1.154 33.540 32.500 -0.191 0.000 1.060 198 K HN 0.003 nan 8.250 nan 0.000 0.449 199 P HA -0.026 nan 4.420 nan 0.000 0.272 199 P C -0.885 176.344 177.300 -0.118 0.000 1.240 199 P CA -0.336 62.704 63.100 -0.101 0.000 0.791 199 P CB 0.473 32.123 31.700 -0.084 0.000 0.978 200 E N 1.631 121.778 120.200 -0.088 0.000 2.384 200 E HA 0.005 4.354 4.350 -0.001 0.000 0.266 200 E C -0.022 176.533 176.600 -0.076 0.000 1.012 200 E CA -0.263 56.092 56.400 -0.076 0.000 0.901 200 E CB 0.260 29.939 29.700 -0.036 0.000 0.967 200 E HN 0.300 nan 8.360 nan 0.000 0.435 201 N N 2.363 121.018 118.700 -0.076 0.000 2.327 201 N HA 0.174 4.913 4.740 -0.001 0.000 0.257 201 N C -0.680 174.785 175.510 -0.076 0.000 1.281 201 N CA 0.036 53.027 53.050 -0.099 0.000 0.942 201 N CB 0.830 39.254 38.487 -0.106 0.000 1.199 201 N HN 0.493 nan 8.380 nan 0.000 0.532 202 Q N -0.593 119.113 119.800 -0.156 0.000 2.456 202 Q HA 0.507 4.847 4.340 -0.001 0.000 0.284 202 Q C -1.340 174.513 176.000 -0.244 0.000 1.061 202 Q CA -0.586 55.160 55.803 -0.095 0.000 0.799 202 Q CB 2.008 30.700 28.738 -0.077 0.000 1.445 202 Q HN 0.388 nan 8.270 nan 0.000 0.411 203 F N 0.327 120.220 119.950 -0.094 0.000 2.522 203 F HA 0.702 5.228 4.527 -0.001 0.000 0.324 203 F C 0.258 175.926 175.800 -0.220 0.000 1.077 203 F CA -0.722 57.189 58.000 -0.148 0.000 0.944 203 F CB 1.625 40.580 39.000 -0.075 0.000 1.175 203 F HN 0.625 nan 8.300 nan 0.000 0.468 204 A N 1.211 123.918 122.820 -0.188 0.000 2.272 204 A HA 0.577 4.896 4.320 -0.001 0.000 0.275 204 A C -0.410 176.954 177.584 -0.367 0.000 1.096 204 A CA -0.406 51.325 52.037 -0.510 0.000 0.822 204 A CB -0.271 18.115 19.000 -1.024 0.000 1.088 204 A HN 0.854 nan 8.150 nan 0.000 0.495 205 F N -0.743 119.216 119.950 0.014 0.000 3.084 205 F HA -0.247 4.279 4.527 -0.002 0.000 0.286 205 F C 1.130 176.933 175.800 0.006 0.000 0.855 205 F CA 0.912 58.918 58.000 0.010 0.000 1.091 205 F CB -2.676 36.319 39.000 -0.009 0.000 1.177 205 F HN 0.752 nan 8.300 nan 0.000 0.542 206 S N -2.011 113.748 115.700 0.098 0.000 3.521 206 S HA 0.010 4.479 4.470 -0.001 0.000 0.328 206 S C 1.602 176.229 174.600 0.045 0.000 1.165 206 S CA 1.134 59.376 58.200 0.070 0.000 0.941 206 S CB -1.559 61.680 63.200 0.064 0.000 0.951 206 S HN 2.364 nan 8.310 nan 0.000 0.539 207 G N 0.351 109.179 108.800 0.048 0.000 2.179 207 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 207 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 207 G C -0.229 174.583 174.900 -0.147 0.000 0.977 207 G CA 0.551 45.550 45.100 -0.168 0.000 0.641 207 G HN 0.913 nan 8.290 nan 0.000 0.533 208 E N 0.709 120.916 120.200 0.012 0.000 2.452 208 E HA 0.443 4.792 4.350 -0.001 0.000 0.261 208 E C 0.680 177.268 176.600 -0.020 0.000 0.987 208 E CA 0.184 56.583 56.400 -0.001 0.000 0.926 208 E CB 0.391 30.108 29.700 0.028 0.000 0.934 208 E HN 0.822 nan 8.360 nan 0.000 0.452 209 A N 5.948 128.738 122.820 -0.050 0.000 2.279 209 A HA 0.213 4.532 4.320 -0.001 0.000 0.306 209 A C -0.280 177.264 177.584 -0.067 0.000 1.300 209 A CA -0.709 51.302 52.037 -0.043 0.000 0.925 209 A CB 0.433 19.408 19.000 -0.041 0.000 1.152 209 A HN 0.475 nan 8.150 nan 0.000 0.544 210 K N 1.902 122.230 120.400 -0.120 0.000 2.219 210 K HA 0.077 4.396 4.320 -0.001 0.000 0.258 210 K C 0.518 177.077 176.600 -0.068 0.000 1.008 210 K CA -0.198 55.957 56.287 -0.219 0.000 0.928 210 K CB 0.570 32.688 32.500 -0.636 0.000 0.983 210 K HN 0.931 nan 8.250 nan 0.000 0.484 211 N N 0.323 119.017 118.700 -0.011 0.000 2.327 211 N HA -0.030 4.709 4.740 -0.001 0.000 0.257 211 N C 0.779 176.330 175.510 0.069 0.000 1.281 211 N CA -0.091 52.981 53.050 0.037 0.000 0.942 211 N CB 0.438 38.950 38.487 0.042 0.000 1.199 211 N HN 0.513 nan 8.380 nan 0.000 0.532 212 K N -0.763 119.672 120.400 0.058 0.000 2.074 212 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 212 K C 2.027 178.670 176.600 0.072 0.000 1.048 212 K CA 2.355 58.680 56.287 0.063 0.000 0.926 212 K CB -0.523 32.013 32.500 0.059 0.000 0.713 212 K HN 0.601 nan 8.250 nan 0.000 0.444 213 K N 0.423 120.864 120.400 0.068 0.000 2.025 213 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 213 K C 1.972 178.600 176.600 0.046 0.000 1.049 213 K CA 1.625 57.941 56.287 0.048 0.000 0.933 213 K CB -1.321 31.199 32.500 0.033 0.000 0.714 213 K HN 0.400 nan 8.250 nan 0.000 0.438 214 Y N 1.143 121.414 120.300 -0.048 0.000 2.145 214 Y HA -0.061 4.488 4.550 -0.001 0.000 0.286 214 Y C 2.853 178.674 175.900 -0.131 0.000 1.145 214 Y CA 1.370 59.418 58.100 -0.086 0.000 1.148 214 Y CB -0.643 37.767 38.460 -0.083 0.000 0.981 214 Y HN 0.304 nan 8.280 nan 0.000 0.507 215 A N 0.135 123.049 122.820 0.156 0.000 1.917 215 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 215 A C 2.344 179.903 177.584 -0.042 0.000 1.182 215 A CA 2.021 54.074 52.037 0.026 0.000 0.633 215 A CB -1.241 17.771 19.000 0.020 0.000 0.819 215 A HN 0.546 nan 8.150 nan 0.000 0.448 216 L N -0.542 120.685 121.223 0.007 0.000 2.083 216 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 216 L C 2.081 178.942 176.870 -0.014 0.000 1.083 216 L CA 1.468 56.330 54.840 0.037 0.000 0.752 216 L CB -0.714 41.404 42.059 0.099 0.000 0.899 216 L HN 0.349 nan 8.230 nan 0.000 0.433 217 D N 0.112 120.463 120.400 -0.081 0.000 2.117 217 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 217 D C 2.242 178.439 176.300 -0.171 0.000 0.982 217 D CA 1.118 55.037 54.000 -0.135 0.000 0.828 217 D CB 0.061 40.715 40.800 -0.244 0.000 0.967 217 D HN 0.197 nan 8.370 nan 0.000 0.464 218 I N 1.005 121.420 120.570 -0.259 0.000 2.286 218 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 218 I C 2.568 178.557 176.117 -0.214 0.000 1.104 218 I CA 0.567 61.648 61.300 -0.364 0.000 1.397 218 I CB -0.896 36.639 38.000 -0.773 0.000 1.072 218 I HN 0.003 nan 8.210 nan 0.000 0.417 219 I N 0.894 121.363 120.570 -0.169 0.000 2.163 219 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 219 I C 2.467 178.568 176.117 -0.027 0.000 1.085 219 I CA 1.555 62.779 61.300 -0.125 0.000 1.347 219 I CB -0.360 37.475 38.000 -0.275 0.000 1.044 219 I HN 0.199 nan 8.210 nan 0.000 0.408 220 K N 0.446 120.860 120.400 0.023 0.000 2.097 220 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 220 K C 2.002 178.686 176.600 0.140 0.000 1.050 220 K CA 1.274 57.642 56.287 0.135 0.000 0.938 220 K CB -0.122 32.463 32.500 0.141 0.000 0.718 220 K HN 0.386 nan 8.250 nan 0.000 0.442 221 E N 0.117 120.349 120.200 0.053 0.000 2.051 221 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 221 E C 2.151 178.823 176.600 0.120 0.000 0.991 221 E CA 1.846 58.278 56.400 0.053 0.000 0.799 221 E CB -0.227 29.464 29.700 -0.014 0.000 0.748 221 E HN 0.457 nan 8.360 nan 0.000 0.449 222 T N -1.073 113.558 114.554 0.128 0.000 2.881 222 T HA -0.216 4.133 4.350 -0.001 0.000 0.270 222 T C 1.831 176.732 174.700 0.334 0.000 1.068 222 T CA 1.601 63.835 62.100 0.223 0.000 1.131 222 T CB -0.326 68.657 68.868 0.192 0.000 0.871 222 T HN 0.169 nan 8.240 nan 0.000 0.479 223 H N 1.877 121.045 119.070 0.163 0.000 2.357 223 H HA 0.018 4.573 4.556 -0.001 0.000 0.301 223 H C 1.814 177.336 175.328 0.323 0.000 1.082 223 H CA 1.714 57.884 56.048 0.203 0.000 1.342 223 H CB -0.602 29.215 29.762 0.091 0.000 1.389 223 H HN 0.287 nan 8.280 nan 0.000 0.511 224 D N -0.596 119.930 120.400 0.209 0.000 2.144 224 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 224 D C 2.262 178.661 176.300 0.164 0.000 0.984 224 D CA 1.234 55.304 54.000 0.117 0.000 0.834 224 D CB -0.194 40.663 40.800 0.096 0.000 0.955 224 D HN 0.322 nan 8.370 nan 0.000 0.465 225 S N -0.021 115.830 115.700 0.251 0.000 2.368 225 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 225 S C 1.637 176.514 174.600 0.462 0.000 1.030 225 S CA 0.832 59.240 58.200 0.348 0.000 0.999 225 S CB -0.349 63.082 63.200 0.386 0.000 0.844 225 S HN 0.490 nan 8.310 nan 0.000 0.459 226 W N 2.515 123.975 121.300 0.267 0.000 2.402 226 W HA -0.002 4.657 4.660 -0.002 0.000 0.286 226 W C 1.812 178.322 176.519 -0.015 0.000 1.221 226 W CA 0.879 58.318 57.345 0.155 0.000 1.257 226 W CB -0.108 29.486 29.460 0.223 0.000 1.120 226 W HN 0.119 nan 8.180 nan 0.000 0.551 227 K N -0.219 120.181 120.400 -0.000 0.000 2.097 227 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 227 K C 2.137 178.548 176.600 -0.316 0.000 1.049 227 K CA 1.440 57.555 56.287 -0.287 0.000 0.933 227 K CB -0.267 32.170 32.500 -0.105 0.000 0.717 227 K HN 0.125 nan 8.250 nan 0.000 0.442 228 Q N 0.725 120.438 119.800 -0.146 0.000 2.079 228 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 228 Q C 2.225 178.097 176.000 -0.214 0.000 0.974 228 Q CA 1.012 56.745 55.803 -0.117 0.000 0.840 228 Q CB -0.449 28.295 28.738 0.010 0.000 0.898 228 Q HN 0.226 nan 8.270 nan 0.000 0.430 229 L N 0.442 121.500 121.223 -0.275 0.000 1.989 229 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 229 L C 2.143 178.642 176.870 -0.619 0.000 1.071 229 L CA 1.485 56.032 54.840 -0.489 0.000 0.749 229 L CB -0.694 40.896 42.059 -0.781 0.000 0.890 229 L HN 0.173 nan 8.230 nan 0.000 0.431 230 I N -0.162 119.879 120.570 -0.881 0.000 2.493 230 I HA -0.124 4.045 4.170 -0.001 0.000 0.254 230 I C 2.215 178.001 176.117 -0.551 0.000 1.160 230 I CA 1.344 62.109 61.300 -0.892 0.000 1.445 230 I CB -0.590 36.576 38.000 -1.389 0.000 1.086 230 I HN 0.321 nan 8.210 nan 0.000 0.433 231 A N -0.172 122.382 122.820 -0.444 0.000 2.206 231 A HA 0.366 4.686 4.320 -0.001 0.000 0.211 231 A C 1.861 179.314 177.584 -0.219 0.000 1.158 231 A CA 0.645 52.513 52.037 -0.282 0.000 0.761 231 A CB -0.999 17.867 19.000 -0.224 0.000 0.801 231 A HN 0.791 nan 8.150 nan 0.000 0.473 232 G N -0.662 107.990 108.800 -0.248 0.000 2.137 232 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.237 232 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.237 232 G C 0.510 175.333 174.900 -0.129 0.000 1.002 232 G CA 0.628 45.617 45.100 -0.185 0.000 0.702 232 G HN 0.542 nan 8.290 nan 0.000 0.515 233 K N 0.092 120.417 120.400 -0.126 0.000 2.372 233 K HA 0.326 4.645 4.320 -0.001 0.000 0.200 233 K C 1.287 177.873 176.600 -0.023 0.000 1.022 233 K CA 0.488 56.733 56.287 -0.069 0.000 1.125 233 K CB 0.758 33.218 32.500 -0.067 0.000 0.855 233 K HN 0.300 nan 8.250 nan 0.000 0.524 234 S N 0.539 116.231 115.700 -0.014 0.000 2.592 234 S HA 0.031 4.500 4.470 -0.001 0.000 0.271 234 S C 1.375 176.018 174.600 0.072 0.000 1.326 234 S CA -0.433 57.817 58.200 0.084 0.000 1.024 234 S CB 1.065 64.369 63.200 0.173 0.000 0.921 234 S HN 0.339 nan 8.310 nan 0.000 0.527 235 S N 1.837 117.595 115.700 0.096 0.000 2.447 235 S HA 0.029 4.499 4.470 -0.001 0.000 0.233 235 S C 0.174 174.822 174.600 0.078 0.000 1.006 235 S CA 0.693 58.934 58.200 0.068 0.000 0.957 235 S CB -0.214 63.023 63.200 0.061 0.000 0.773 235 S HN 0.779 nan 8.310 nan 0.000 0.507 236 D N 0.522 120.999 120.400 0.128 0.000 2.333 236 D HA 0.199 4.838 4.640 -0.001 0.000 0.225 236 D C 0.140 176.570 176.300 0.215 0.000 1.345 236 D CA -0.042 54.037 54.000 0.133 0.000 0.971 236 D CB 1.278 42.151 40.800 0.121 0.000 1.451 236 D HN 0.117 nan 8.370 nan 0.000 0.561 237 S N 2.415 118.188 115.700 0.123 0.000 2.650 237 S HA -0.018 4.451 4.470 -0.001 0.000 0.219 237 S C 0.783 175.466 174.600 0.137 0.000 0.960 237 S CA -0.234 58.012 58.200 0.076 0.000 0.925 237 S CB -0.144 62.994 63.200 -0.104 0.000 0.775 237 S HN 0.470 nan 8.310 nan 0.000 0.525 238 K N 0.606 121.105 120.400 0.165 0.000 3.016 238 K HA -0.210 4.110 4.320 -0.001 0.000 0.262 238 K C 0.974 177.642 176.600 0.113 0.000 1.043 238 K CA 0.737 57.117 56.287 0.155 0.000 0.761 238 K CB -2.579 30.059 32.500 0.229 0.000 1.230 238 K HN 1.207 nan 8.250 nan 0.000 0.485 239 G N 0.102 108.944 108.800 0.070 0.000 2.148 239 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.254 239 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.254 239 G C 0.323 175.256 174.900 0.055 0.000 0.981 239 G CA 0.311 45.442 45.100 0.052 0.000 0.670 239 G HN 0.441 nan 8.290 nan 0.000 0.528 240 I N 1.185 121.785 120.570 0.050 0.000 2.618 240 I HA 0.084 4.254 4.170 -0.001 0.000 0.284 240 I C 0.478 176.598 176.117 0.005 0.000 1.146 240 I CA -0.205 61.127 61.300 0.054 0.000 1.425 240 I CB 0.570 38.575 38.000 0.007 0.000 1.383 240 I HN 0.042 nan 8.210 nan 0.000 0.562 241 D N 7.301 127.738 120.400 0.062 0.000 2.339 241 D HA 0.136 4.775 4.640 -0.001 0.000 0.256 241 D C 0.397 176.729 176.300 0.053 0.000 1.214 241 D CA 0.081 54.109 54.000 0.047 0.000 0.877 241 D CB 1.010 41.859 40.800 0.083 0.000 1.111 241 D HN 0.397 nan 8.370 nan 0.000 0.478 242 L N 3.001 124.154 121.223 -0.116 0.000 2.700 242 L HA 0.110 4.449 4.340 -0.001 0.000 0.234 242 L C 0.848 177.556 176.870 -0.271 0.000 1.156 242 L CA -0.121 54.482 54.840 -0.395 0.000 0.946 242 L CB 0.106 41.881 42.059 -0.474 0.000 1.216 242 L HN 0.225 nan 8.230 nan 0.000 0.493 243 T N 1.973 116.495 114.554 -0.054 0.000 2.902 243 T HA 0.168 4.518 4.350 -0.001 0.000 0.301 243 T C 0.067 174.811 174.700 0.074 0.000 1.012 243 T CA 0.127 62.224 62.100 -0.006 0.000 1.151 243 T CB 0.217 69.097 68.868 0.020 0.000 0.946 243 T HN 0.494 nan 8.240 nan 0.000 0.542 244 N N -0.311 118.418 118.700 0.048 0.000 2.494 244 N HA 0.487 5.226 4.740 -0.001 0.000 0.270 244 N C -0.076 175.461 175.510 0.046 0.000 1.285 244 N CA -1.067 52.058 53.050 0.125 0.000 0.812 244 N CB 1.470 40.069 38.487 0.186 0.000 1.557 244 N HN 0.282 nan 8.380 nan 0.000 0.487 245 V N -3.495 116.466 119.914 0.078 0.000 3.380 245 V HA 0.374 4.493 4.120 -0.001 0.000 0.307 245 V C 0.674 176.890 176.094 0.203 0.000 1.434 245 V CA 0.891 63.177 62.300 -0.024 0.000 1.075 245 V CB -0.336 31.469 31.823 -0.031 0.000 0.954 245 V HN 0.974 nan 8.190 nan 0.000 0.444 246 T N -1.966 112.780 114.554 0.320 0.000 3.058 246 T HA 0.432 4.781 4.350 -0.001 0.000 0.278 246 T C 0.329 175.187 174.700 0.264 0.000 0.974 246 T CA 0.063 62.350 62.100 0.312 0.000 0.893 246 T CB -0.115 68.883 68.868 0.217 0.000 1.138 246 T HN 0.367 nan 8.240 nan 0.000 0.529 247 L N 2.926 124.328 121.223 0.298 0.000 2.426 247 L HA 0.430 4.769 4.340 -0.001 0.000 0.255 247 L C -1.688 175.078 176.870 -0.173 0.000 1.080 247 L CA -2.329 52.567 54.840 0.094 0.000 0.960 247 L CB 1.163 43.303 42.059 0.134 0.000 1.326 247 L HN -0.066 nan 8.230 nan 0.000 0.441 248 P HA -0.192 nan 4.420 nan 0.000 0.219 248 P C 0.870 177.861 177.300 -0.515 0.000 1.146 248 P CA 1.906 64.317 63.100 -1.147 0.000 0.808 248 P CB 0.201 31.436 31.700 -0.775 0.000 0.779 249 D N -0.451 119.784 120.400 -0.275 0.000 2.339 249 D HA 0.049 4.688 4.640 -0.001 0.000 0.217 249 D C 1.047 177.271 176.300 -0.127 0.000 1.050 249 D CA 0.547 54.448 54.000 -0.164 0.000 0.856 249 D CB -0.571 40.158 40.800 -0.118 0.000 0.922 249 D HN 0.324 nan 8.370 nan 0.000 0.518 250 T N -3.087 111.396 114.554 -0.119 0.000 2.909 250 T HA 0.443 4.792 4.350 -0.001 0.000 0.286 250 T C -1.909 172.757 174.700 -0.057 0.000 1.002 250 T CA -1.283 60.754 62.100 -0.105 0.000 1.074 250 T CB 1.815 70.609 68.868 -0.123 0.000 0.984 250 T HN -0.186 nan 8.240 nan 0.000 0.495 251 P HA -0.005 nan 4.420 nan 0.000 0.220 251 P C 1.209 178.491 177.300 -0.029 0.000 1.148 251 P CA 0.874 63.942 63.100 -0.054 0.000 0.803 251 P CB -0.073 31.578 31.700 -0.082 0.000 0.782 252 T N -5.706 108.819 114.554 -0.048 0.000 3.186 252 T HA 0.083 4.432 4.350 -0.001 0.000 0.257 252 T C 0.193 174.905 174.700 0.020 0.000 1.029 252 T CA -0.550 61.525 62.100 -0.042 0.000 0.916 252 T CB -1.108 67.690 68.868 -0.117 0.000 1.041 252 T HN -0.042 nan 8.240 nan 0.000 0.562 253 Y N 2.411 122.672 120.300 -0.065 0.000 2.526 253 Y HA 0.424 4.973 4.550 -0.002 0.000 0.330 253 Y C 0.099 175.987 175.900 -0.020 0.000 1.156 253 Y CA -0.365 57.715 58.100 -0.033 0.000 1.419 253 Y CB 0.525 38.968 38.460 -0.028 0.000 1.250 253 Y HN 0.202 nan 8.280 nan 0.000 0.540 254 S N 4.514 119.903 115.700 -0.518 0.000 2.737 254 S HA 0.442 4.911 4.470 -0.001 0.000 0.269 254 S C -0.075 174.227 174.600 -0.495 0.000 1.150 254 S CA -0.311 57.649 58.200 -0.400 0.000 1.077 254 S CB 0.391 63.487 63.200 -0.173 0.000 1.075 254 S HN 0.889 nan 8.310 nan 0.000 0.476 255 K N 1.845 121.949 120.400 -0.494 0.000 2.589 255 K HA 0.636 4.956 4.320 -0.001 0.000 0.204 255 K C 1.060 177.568 176.600 -0.153 0.000 1.029 255 K CA 0.632 56.730 56.287 -0.314 0.000 1.177 255 K CB -0.396 31.988 32.500 -0.194 0.000 0.902 255 K HN 0.886 nan 8.250 nan 0.000 0.501 256 A N -1.080 121.657 122.820 -0.138 0.000 2.242 256 A HA 0.612 4.931 4.320 -0.001 0.000 0.205 256 A C 2.414 179.952 177.584 -0.076 0.000 1.353 256 A CA 0.950 52.937 52.037 -0.085 0.000 1.005 256 A CB 0.040 19.001 19.000 -0.065 0.000 1.127 256 A HN 0.695 nan 8.150 nan 0.000 0.498 257 A N 0.100 122.867 122.820 -0.087 0.000 1.978 257 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 257 A C 2.375 179.923 177.584 -0.060 0.000 1.170 257 A CA 2.292 54.292 52.037 -0.061 0.000 0.636 257 A CB -0.740 18.230 19.000 -0.051 0.000 0.810 257 A HN 0.614 nan 8.150 nan 0.000 0.448 258 S N -0.299 115.361 115.700 -0.065 0.000 2.355 258 S HA -0.162 4.307 4.470 -0.001 0.000 0.222 258 S C 1.524 176.074 174.600 -0.083 0.000 1.031 258 S CA 1.579 59.740 58.200 -0.065 0.000 0.993 258 S CB -0.457 62.718 63.200 -0.042 0.000 0.859 258 S HN 0.564 nan 8.310 nan 0.000 0.453 259 D N 1.192 121.551 120.400 -0.068 0.000 2.348 259 D HA 0.144 4.783 4.640 -0.001 0.000 0.216 259 D C 1.795 178.053 176.300 -0.070 0.000 0.970 259 D CA 0.864 54.826 54.000 -0.064 0.000 0.889 259 D CB -0.321 40.451 40.800 -0.047 0.000 0.912 259 D HN 0.493 nan 8.370 nan 0.000 0.524 260 A N 0.403 123.179 122.820 -0.073 0.000 2.167 260 A HA -0.004 4.315 4.320 -0.001 0.000 0.214 260 A C 0.970 178.496 177.584 -0.096 0.000 1.151 260 A CA 0.090 52.087 52.037 -0.066 0.000 0.735 260 A CB -0.083 18.888 19.000 -0.049 0.000 0.802 260 A HN 0.038 nan 8.150 nan 0.000 0.467 261 I N 1.181 121.656 120.570 -0.159 0.000 2.496 261 I HA 0.208 4.378 4.170 -0.001 0.000 0.285 261 I C -2.234 173.759 176.117 -0.207 0.000 1.080 261 I CA -2.675 58.458 61.300 -0.278 0.000 1.404 261 I CB 0.044 37.727 38.000 -0.529 0.000 1.403 261 I HN 0.007 nan 8.210 nan 0.000 0.539 262 P HA 0.183 nan 4.420 nan 0.000 0.270 262 P C -2.383 174.861 177.300 -0.094 0.000 1.223 262 P CA -0.715 62.333 63.100 -0.088 0.000 0.785 262 P CB -0.245 31.432 31.700 -0.037 0.000 0.923 263 P HA 0.144 nan 4.420 nan 0.000 0.276 263 P C -0.781 176.513 177.300 -0.009 0.000 1.261 263 P CA -0.352 62.728 63.100 -0.034 0.000 0.800 263 P CB 0.438 32.126 31.700 -0.019 0.000 1.066 264 A N 1.426 124.249 122.820 0.005 0.000 2.531 264 A HA 0.306 4.625 4.320 -0.001 0.000 0.236 264 A C 0.763 178.367 177.584 0.032 0.000 1.062 264 A CA 0.547 52.602 52.037 0.029 0.000 0.760 264 A CB -0.752 18.268 19.000 0.033 0.000 0.995 264 A HN 0.571 nan 8.150 nan 0.000 0.501 265 S N 2.027 117.756 115.700 0.047 0.000 2.598 265 S HA 0.291 4.760 4.470 -0.001 0.000 0.209 265 S C -0.376 174.263 174.600 0.064 0.000 1.029 265 S CA -0.427 57.802 58.200 0.048 0.000 1.172 265 S CB -0.649 62.579 63.200 0.047 0.000 1.427 265 S HN 0.824 nan 8.310 nan 0.000 0.418 266 L N 2.290 123.551 121.223 0.064 0.000 2.499 266 L HA 0.343 4.683 4.340 -0.001 0.000 0.273 266 L C -0.196 176.716 176.870 0.070 0.000 1.195 266 L CA 0.579 55.467 54.840 0.079 0.000 0.882 266 L CB 0.384 42.484 42.059 0.069 0.000 1.133 266 L HN 0.415 nan 8.230 nan 0.000 0.483 267 K N 3.865 124.315 120.400 0.084 0.000 2.400 267 K HA 0.689 5.008 4.320 -0.001 0.000 0.246 267 K C -0.673 175.964 176.600 0.061 0.000 0.995 267 K CA -0.925 55.402 56.287 0.065 0.000 0.840 267 K CB 1.701 34.241 32.500 0.067 0.000 1.293 267 K HN 0.675 nan 8.250 nan 0.000 0.445 268 A N 1.233 124.079 122.820 0.043 0.000 2.425 268 A HA 0.098 4.417 4.320 -0.001 0.000 0.242 268 A C -0.550 177.050 177.584 0.026 0.000 1.077 268 A CA -0.160 51.897 52.037 0.033 0.000 0.781 268 A CB -0.067 18.948 19.000 0.025 0.000 1.020 268 A HN 0.658 nan 8.150 nan 0.000 0.494 269 D N 0.620 121.028 120.400 0.014 0.000 2.506 269 D HA 0.373 5.012 4.640 -0.001 0.000 0.234 269 D C 0.589 176.891 176.300 0.004 0.000 1.143 269 D CA 1.326 55.321 54.000 -0.007 0.000 0.871 269 D CB 0.598 41.392 40.800 -0.010 0.000 1.190 269 D HN 0.734 nan 8.370 nan 0.000 0.459 270 A N 3.190 126.010 122.820 0.001 0.000 2.286 270 A HA 0.545 4.865 4.320 -0.001 0.000 0.286 270 A C -2.213 175.383 177.584 0.021 0.000 1.097 270 A CA -1.211 50.837 52.037 0.018 0.000 0.821 270 A CB 0.149 19.166 19.000 0.028 0.000 1.076 270 A HN 0.353 nan 8.150 nan 0.000 0.490 271 P HA 0.302 nan 4.420 nan 0.000 0.269 271 P C -0.887 176.417 177.300 0.007 0.000 1.209 271 P CA 0.263 63.368 63.100 0.008 0.000 0.776 271 P CB 0.417 32.119 31.700 0.004 0.000 0.876 272 I N 1.337 121.889 120.570 -0.030 0.000 2.412 272 I HA 0.212 4.381 4.170 -0.001 0.000 0.296 272 I C 0.501 176.530 176.117 -0.145 0.000 0.987 272 I CA -0.801 60.432 61.300 -0.112 0.000 1.180 272 I CB 1.399 39.288 38.000 -0.186 0.000 1.340 272 I HN 0.305 nan 8.210 nan 0.000 0.455 273 D N 4.385 124.678 120.400 -0.179 0.000 2.533 273 D HA 0.036 4.675 4.640 -0.001 0.000 0.236 273 D C 1.260 177.481 176.300 -0.133 0.000 1.137 273 D CA 0.523 54.448 54.000 -0.124 0.000 0.867 273 D CB 1.129 41.869 40.800 -0.100 0.000 1.170 273 D HN 0.624 nan 8.370 nan 0.000 0.474 274 K N 1.898 122.251 120.400 -0.078 0.000 2.360 274 K HA -0.152 4.167 4.320 -0.001 0.000 0.201 274 K C 1.986 178.552 176.600 -0.056 0.000 1.046 274 K CA 1.757 58.005 56.287 -0.064 0.000 0.940 274 K CB -1.034 31.440 32.500 -0.043 0.000 0.748 274 K HN 0.607 nan 8.250 nan 0.000 0.465 275 S N 0.627 116.297 115.700 -0.050 0.000 2.447 275 S HA -0.074 4.395 4.470 -0.001 0.000 0.233 275 S C 1.851 176.453 174.600 0.004 0.000 1.006 275 S CA 1.056 59.249 58.200 -0.013 0.000 0.957 275 S CB -0.258 62.950 63.200 0.013 0.000 0.773 275 S HN 0.403 nan 8.310 nan 0.000 0.507 276 I N 2.922 123.449 120.570 -0.071 0.000 2.756 276 I HA -0.070 4.099 4.170 -0.001 0.000 0.262 276 I C 1.457 177.580 176.117 0.010 0.000 1.225 276 I CA 0.701 61.963 61.300 -0.063 0.000 1.472 276 I CB -1.476 36.349 38.000 -0.291 0.000 1.094 276 I HN 0.225 nan 8.210 nan 0.000 0.454 277 D N 1.078 121.467 120.400 -0.020 0.000 2.117 277 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 277 D C 1.340 177.632 176.300 -0.014 0.000 0.982 277 D CA 0.619 54.596 54.000 -0.037 0.000 0.828 277 D CB -0.188 40.575 40.800 -0.061 0.000 0.967 277 D HN 0.254 nan 8.370 nan 0.000 0.464 278 K N 0.505 120.918 120.400 0.022 0.000 2.513 278 K HA -0.149 4.170 4.320 -0.001 0.000 0.275 278 K C -0.638 176.047 176.600 0.143 0.000 1.025 278 K CA 0.100 56.390 56.287 0.006 0.000 1.125 278 K CB 0.260 32.674 32.500 -0.142 0.000 0.843 278 K HN -0.002 nan 8.250 nan 0.000 0.486 279 W N 6.584 127.856 121.300 -0.046 0.000 2.314 279 W HA 0.274 4.933 4.660 -0.001 0.000 0.310 279 W C -1.118 175.357 176.519 -0.073 0.000 1.075 279 W CA -1.252 56.094 57.345 0.002 0.000 1.253 279 W CB 0.077 29.531 29.460 -0.010 0.000 1.238 279 W HN 0.399 nan 8.180 nan 0.000 0.440 280 F N 5.313 125.376 119.950 0.187 0.000 2.410 280 F HA 0.263 4.789 4.527 -0.001 0.000 0.348 280 F C -0.015 175.686 175.800 -0.164 0.000 1.106 280 F CA -0.334 57.717 58.000 0.085 0.000 1.163 280 F CB 0.419 39.461 39.000 0.070 0.000 1.129 280 F HN 0.012 nan 8.300 nan 0.000 0.516 281 F N 5.320 125.308 119.950 0.064 0.000 2.318 281 F HA 0.408 4.934 4.527 -0.001 0.000 0.356 281 F C -0.031 175.782 175.800 0.022 0.000 1.109 281 F CA -0.893 57.078 58.000 -0.048 0.000 1.234 281 F CB -0.195 38.674 39.000 -0.218 0.000 1.545 281 F HN 0.172 nan 8.300 nan 0.000 0.534 282 I N 0.000 120.653 120.570 0.138 0.000 2.984 282 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 282 I CA 0.000 61.361 61.300 0.101 0.000 1.566 282 I CB 0.000 38.053 38.000 0.087 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494