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 1w9h_1_A DATA FIRST_RESID 11 DATA SEQUENCE LTYRIGNGAS VPISNTGELI KGLRNYGPYE VPSLKYNQIA LIHNNQFSSL DATA SEQUENCE INQLKSQISS KIDEVWHIHN INISEFIYDS PHFDSIKSQV DNAIDTGVDG DATA SEQUENCE IMLVLPEYNT PLYYKLKSYL INSIPSQFMR YDIXXXXXLT FYVDNLLVQF DATA SEQUENCE VSKLGGKPWI LNVDPEKGSD IIIGTGATRI DNVNLFCFAM VFKKDGTMLW DATA SEQUENCE NEISPIVTSS EYLTYLKSTI KKVVYGFKKS NPDWDVEKLT LHVSGKRPKM DATA SEQUENCE KDGETKILKE TVEELKKQEM VSRDVKYAIL HLNETHPFWV MXXXXXXXHP DATA SEQUENCE YEGTKVKLSS KRYLLTLLQP YLXXXXXXXV TPIKPLSVEI VSDNWTSEEY DATA SEQUENCE YHNVHEILDE IYYLSKMNWR GFRSRNLPVT VNYPKLVAGI IANVNRYGGY DATA SEQUENCE PINPEGNRSL QTNPWFL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.725 176.870 -0.242 0.000 1.165 11 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 11 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 12 T N -2.113 112.273 114.554 -0.279 0.000 2.906 12 T HA 0.626 4.976 4.350 0.001 0.000 0.295 12 T C -1.297 173.228 174.700 -0.291 0.000 1.075 12 T CA -0.418 61.517 62.100 -0.276 0.000 1.005 12 T CB 1.565 70.358 68.868 -0.124 0.000 1.136 12 T HN 0.075 nan 8.240 nan 0.000 0.498 13 Y N 0.460 120.746 120.300 -0.024 0.000 2.342 13 Y HA 0.684 5.235 4.550 0.002 0.000 0.334 13 Y C 0.638 176.582 175.900 0.074 0.000 1.067 13 Y CA -1.236 56.889 58.100 0.041 0.000 1.128 13 Y CB 1.353 39.803 38.460 -0.016 0.000 1.200 13 Y HN 0.689 nan 8.280 nan 0.000 0.464 14 R N 4.380 125.047 120.500 0.279 0.000 2.254 14 R HA 0.554 4.895 4.340 0.001 0.000 0.318 14 R C -0.619 175.891 176.300 0.351 0.000 1.031 14 R CA -0.185 56.046 56.100 0.217 0.000 0.905 14 R CB -0.134 30.231 30.300 0.108 0.000 1.050 14 R HN 0.801 nan 8.270 nan 0.000 0.456 15 I N 0.445 121.210 120.570 0.325 0.000 4.412 15 I HA 0.769 4.939 4.170 0.001 0.000 0.217 15 I C 0.647 176.940 176.117 0.293 0.000 1.248 15 I CA -1.478 60.039 61.300 0.362 0.000 1.427 15 I CB 0.209 38.382 38.000 0.289 0.000 1.430 15 I HN 0.538 nan 8.210 nan 0.000 0.486 16 G N 0.081 108.982 108.800 0.168 0.000 2.599 16 G HA2 0.202 4.162 3.960 0.001 0.000 0.264 16 G HA3 0.202 4.162 3.960 0.001 0.000 0.264 16 G C 0.014 174.943 174.900 0.047 0.000 1.200 16 G CA -0.340 44.797 45.100 0.062 0.000 0.896 16 G HN 0.847 nan 8.290 nan 0.000 0.536 17 N N -0.744 117.963 118.700 0.012 0.000 2.708 17 N HA -0.257 4.484 4.740 0.001 0.000 0.249 17 N C 1.472 176.970 175.510 -0.020 0.000 1.097 17 N CA 1.720 54.780 53.050 0.018 0.000 0.710 17 N CB -1.083 37.457 38.487 0.088 0.000 1.032 17 N HN 1.814 nan 8.380 nan 0.000 0.551 18 G N -1.583 107.217 108.800 -0.001 0.000 2.189 18 G HA2 -0.262 3.698 3.960 0.001 0.000 0.267 18 G HA3 -0.262 3.698 3.960 0.001 0.000 0.267 18 G C 0.315 175.170 174.900 -0.074 0.000 0.975 18 G CA 1.109 46.205 45.100 -0.006 0.000 0.644 18 G HN 1.068 nan 8.290 nan 0.000 0.537 19 A N -0.380 122.333 122.820 -0.178 0.000 2.371 19 A HA 0.784 5.105 4.320 0.001 0.000 0.257 19 A C 0.543 178.059 177.584 -0.114 0.000 1.089 19 A CA 0.902 52.735 52.037 -0.340 0.000 0.794 19 A CB 0.801 19.265 19.000 -0.892 0.000 1.029 19 A HN 1.084 nan 8.150 nan 0.000 0.488 20 S N -0.629 115.014 115.700 -0.095 0.000 2.548 20 S HA 0.655 5.126 4.470 0.001 0.000 0.286 20 S C -0.506 174.097 174.600 0.006 0.000 1.098 20 S CA -0.338 57.862 58.200 0.001 0.000 0.930 20 S CB 1.683 64.879 63.200 -0.006 0.000 1.070 20 S HN 1.592 nan 8.310 nan 0.000 0.480 21 V N -0.179 119.768 119.914 0.055 0.000 2.823 21 V HA 0.765 4.886 4.120 0.001 0.000 0.312 21 V C -3.151 172.943 176.094 0.000 0.000 1.072 21 V CA -3.073 59.255 62.300 0.047 0.000 0.937 21 V CB 1.238 33.113 31.823 0.087 0.000 1.013 21 V HN 0.556 nan 8.190 nan 0.000 0.430 22 P HA 0.238 nan 4.420 nan 0.000 0.267 22 P C 0.181 177.411 177.300 -0.118 0.000 1.200 22 P CA 0.108 63.161 63.100 -0.078 0.000 0.772 22 P CB 0.245 31.923 31.700 -0.036 0.000 0.855 23 I N -1.776 118.634 120.570 -0.266 0.000 3.138 23 I HA 0.237 4.408 4.170 0.001 0.000 0.288 23 I C 0.522 176.613 176.117 -0.043 0.000 1.148 23 I CA -0.338 60.776 61.300 -0.311 0.000 1.315 23 I CB 0.018 37.696 38.000 -0.536 0.000 1.426 23 I HN 0.320 nan 8.210 nan 0.000 0.615 24 S N 1.059 116.796 115.700 0.062 0.000 3.482 24 S HA -0.201 4.270 4.470 0.001 0.000 0.294 24 S C -0.096 174.543 174.600 0.065 0.000 1.244 24 S CA 1.034 59.274 58.200 0.067 0.000 0.911 24 S CB -1.864 61.358 63.200 0.037 0.000 1.070 24 S HN 0.951 nan 8.310 nan 0.000 0.614 25 N N 0.584 119.326 118.700 0.071 0.000 2.621 25 N HA 0.240 4.981 4.740 0.001 0.000 0.271 25 N C 0.749 176.281 175.510 0.036 0.000 1.181 25 N CA 0.467 53.546 53.050 0.048 0.000 0.805 25 N CB 1.325 39.829 38.487 0.029 0.000 1.351 25 N HN 0.285 nan 8.380 nan 0.000 0.539 26 T N -0.654 113.923 114.554 0.037 0.000 2.821 26 T HA -0.015 4.335 4.350 0.001 0.000 0.267 26 T C 1.921 176.547 174.700 -0.122 0.000 1.046 26 T CA 1.452 63.541 62.100 -0.018 0.000 1.139 26 T CB -0.371 68.520 68.868 0.038 0.000 0.871 26 T HN 0.333 nan 8.240 nan 0.000 0.454 27 G N 1.539 110.303 108.800 -0.061 0.000 2.476 27 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 27 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 27 G C 1.524 176.384 174.900 -0.068 0.000 1.164 27 G CA 0.998 46.059 45.100 -0.066 0.000 0.768 27 G HN 0.650 nan 8.290 nan 0.000 0.560 28 E N -0.442 119.740 120.200 -0.031 0.000 2.110 28 E HA -0.072 4.279 4.350 0.001 0.000 0.193 28 E C 2.390 178.983 176.600 -0.011 0.000 0.988 28 E CA 0.576 56.971 56.400 -0.008 0.000 0.804 28 E CB -0.149 29.560 29.700 0.015 0.000 0.745 28 E HN 0.328 nan 8.360 nan 0.000 0.458 29 L N 1.026 122.225 121.223 -0.040 0.000 2.027 29 L HA -0.128 4.212 4.340 0.001 0.000 0.206 29 L C 2.005 178.833 176.870 -0.069 0.000 1.074 29 L CA 1.533 56.344 54.840 -0.049 0.000 0.745 29 L CB -0.295 41.696 42.059 -0.113 0.000 0.898 29 L HN 0.109 nan 8.230 nan 0.000 0.433 30 I N -0.576 119.863 120.570 -0.217 0.000 2.286 30 I HA -0.299 3.871 4.170 0.001 0.000 0.248 30 I C 2.552 178.579 176.117 -0.150 0.000 1.115 30 I CA 1.363 62.501 61.300 -0.270 0.000 1.392 30 I CB -0.384 37.356 38.000 -0.433 0.000 1.065 30 I HN 0.316 nan 8.210 nan 0.000 0.418 31 K N 1.167 121.504 120.400 -0.105 0.000 2.057 31 K HA -0.138 4.182 4.320 0.001 0.000 0.206 31 K C 2.149 178.723 176.600 -0.042 0.000 1.050 31 K CA 1.510 57.755 56.287 -0.070 0.000 0.935 31 K CB -0.363 32.110 32.500 -0.046 0.000 0.715 31 K HN 0.358 nan 8.250 nan 0.000 0.439 32 G N 1.801 110.621 108.800 0.032 0.000 2.491 32 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 32 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 32 G C 1.541 176.513 174.900 0.121 0.000 1.180 32 G CA 0.998 46.203 45.100 0.175 0.000 0.774 32 G HN 0.234 nan 8.290 nan 0.000 0.562 33 L N -0.244 120.993 121.223 0.023 0.000 2.012 33 L HA -0.086 4.255 4.340 0.001 0.000 0.210 33 L C 3.192 180.028 176.870 -0.056 0.000 1.073 33 L CA 1.202 56.002 54.840 -0.068 0.000 0.748 33 L CB -0.399 41.518 42.059 -0.237 0.000 0.891 33 L HN 0.152 nan 8.230 nan 0.000 0.431 34 R N -0.087 120.378 120.500 -0.059 0.000 2.103 34 R HA -0.175 4.165 4.340 0.001 0.000 0.242 34 R C 2.049 178.383 176.300 0.055 0.000 1.142 34 R CA 1.689 57.797 56.100 0.013 0.000 0.960 34 R CB -0.477 29.781 30.300 -0.069 0.000 0.858 34 R HN 0.433 nan 8.270 nan 0.000 0.439 35 N N -0.707 117.874 118.700 -0.197 0.000 2.250 35 N HA -0.087 4.653 4.740 0.001 0.000 0.181 35 N C 0.910 176.087 175.510 -0.556 0.000 1.017 35 N CA 1.259 54.001 53.050 -0.515 0.000 0.866 35 N CB 0.072 37.901 38.487 -1.096 0.000 0.985 35 N HN 0.293 nan 8.380 nan 0.000 0.429 36 Y N -1.048 119.216 120.300 -0.061 0.000 2.423 36 Y HA 0.439 4.989 4.550 0.000 0.000 0.257 36 Y C 1.315 176.993 175.900 -0.369 0.000 1.087 36 Y CA 0.061 58.078 58.100 -0.139 0.000 1.258 36 Y CB 0.289 38.719 38.460 -0.049 0.000 1.237 36 Y HN -0.006 nan 8.280 nan 0.000 0.517 37 G N 1.444 109.944 108.800 -0.500 0.000 2.795 37 G HA2 -0.153 3.808 3.960 0.001 0.000 0.664 37 G HA3 -0.153 3.808 3.960 0.001 0.000 0.664 37 G C -2.942 171.894 174.900 -0.106 0.000 1.381 37 G CA -0.950 43.800 45.100 -0.584 0.000 0.853 37 G HN -0.022 nan 8.290 nan 0.000 0.545 38 P HA 0.180 nan 4.420 nan 0.000 0.274 38 P C 0.628 178.016 177.300 0.147 0.000 1.246 38 P CA -0.176 63.021 63.100 0.162 0.000 0.795 38 P CB 0.601 32.468 31.700 0.279 0.000 1.006 39 Y N 0.634 121.006 120.300 0.119 0.000 2.151 39 Y HA -0.160 4.391 4.550 0.001 0.000 0.284 39 Y C 0.931 176.868 175.900 0.062 0.000 1.166 39 Y CA 1.779 59.944 58.100 0.108 0.000 1.163 39 Y CB 0.255 38.812 38.460 0.161 0.000 0.974 39 Y HN 0.439 nan 8.280 nan 0.000 0.511 40 E N -0.030 120.147 120.200 -0.039 0.000 2.294 40 E HA 0.365 4.716 4.350 0.001 0.000 0.272 40 E C -1.632 174.934 176.600 -0.057 0.000 0.896 40 E CA -0.573 55.760 56.400 -0.112 0.000 0.802 40 E CB 1.490 31.148 29.700 -0.069 0.000 1.267 40 E HN -0.097 nan 8.360 nan 0.000 0.406 41 V N 5.622 125.505 119.914 -0.052 0.000 2.686 41 V HA 0.224 4.344 4.120 0.001 0.000 0.295 41 V C -1.799 174.250 176.094 -0.075 0.000 1.055 41 V CA -1.096 61.182 62.300 -0.037 0.000 1.050 41 V CB 0.732 32.546 31.823 -0.016 0.000 0.984 41 V HN 0.665 nan 8.190 nan 0.000 0.482 42 P HA 0.141 nan 4.420 nan 0.000 0.272 42 P C -0.606 176.636 177.300 -0.096 0.000 1.223 42 P CA -0.249 62.773 63.100 -0.129 0.000 0.784 42 P CB 0.483 32.066 31.700 -0.195 0.000 0.923 43 S N 1.651 117.300 115.700 -0.085 0.000 2.399 43 S HA 0.327 4.797 4.470 0.001 0.000 0.301 43 S C 0.387 174.938 174.600 -0.083 0.000 1.093 43 S CA -0.486 57.672 58.200 -0.070 0.000 1.077 43 S CB -0.445 62.722 63.200 -0.056 0.000 0.980 43 S HN 0.243 nan 8.310 nan 0.000 0.494 44 L N 3.083 124.259 121.223 -0.078 0.000 2.375 44 L HA 0.467 4.808 4.340 0.001 0.000 0.268 44 L C 1.508 178.317 176.870 -0.101 0.000 1.058 44 L CA -0.553 54.239 54.840 -0.080 0.000 0.803 44 L CB 0.865 42.888 42.059 -0.060 0.000 1.212 44 L HN 0.544 nan 8.230 nan 0.000 0.451 45 K N 0.320 120.635 120.400 -0.142 0.000 2.262 45 K HA 0.023 4.344 4.320 0.001 0.000 0.200 45 K C 1.165 177.527 176.600 -0.397 0.000 1.058 45 K CA 0.701 56.793 56.287 -0.325 0.000 0.974 45 K CB 0.306 32.501 32.500 -0.507 0.000 0.910 45 K HN 0.520 nan 8.250 nan 0.000 0.484 46 Y N 0.691 120.980 120.300 -0.017 0.000 2.462 46 Y HA 0.231 4.782 4.550 0.001 0.000 0.253 46 Y C 0.025 175.926 175.900 0.002 0.000 1.095 46 Y CA -0.386 57.712 58.100 -0.004 0.000 1.283 46 Y CB 0.429 38.891 38.460 0.002 0.000 1.138 46 Y HN 0.068 nan 8.280 nan 0.000 0.522 47 N N 1.614 120.383 118.700 0.114 0.000 2.716 47 N HA -0.259 4.481 4.740 0.001 0.000 0.250 47 N C -0.379 175.189 175.510 0.098 0.000 1.033 47 N CA 1.066 54.162 53.050 0.077 0.000 0.727 47 N CB -1.129 37.393 38.487 0.057 0.000 0.950 47 N HN 0.569 nan 8.380 nan 0.000 0.541 48 Q N -0.201 119.673 119.800 0.124 0.000 2.289 48 Q HA 0.606 4.947 4.340 0.001 0.000 0.270 48 Q C -1.449 174.614 176.000 0.105 0.000 1.038 48 Q CA -0.716 55.153 55.803 0.109 0.000 0.812 48 Q CB 1.377 30.179 28.738 0.106 0.000 1.300 48 Q HN 0.110 nan 8.270 nan 0.000 0.427 49 I N 2.265 122.905 120.570 0.116 0.000 2.545 49 I HA 0.621 4.792 4.170 0.001 0.000 0.292 49 I C -0.499 175.710 176.117 0.153 0.000 1.040 49 I CA -0.667 60.724 61.300 0.152 0.000 1.068 49 I CB 1.620 39.745 38.000 0.208 0.000 1.251 49 I HN 0.774 nan 8.210 nan 0.000 0.424 50 A N 6.296 129.202 122.820 0.142 0.000 2.301 50 A HA 0.646 4.967 4.320 0.001 0.000 0.298 50 A C -0.820 176.844 177.584 0.135 0.000 1.185 50 A CA -0.405 51.750 52.037 0.196 0.000 0.830 50 A CB 0.694 19.720 19.000 0.043 0.000 1.112 50 A HN 0.577 nan 8.150 nan 0.000 0.508 51 L N 4.350 125.689 121.223 0.192 0.000 2.294 51 L HA 0.609 4.950 4.340 0.001 0.000 0.283 51 L C -0.901 176.116 176.870 0.245 0.000 1.015 51 L CA -0.070 54.858 54.840 0.147 0.000 0.831 51 L CB 0.564 42.700 42.059 0.128 0.000 1.217 51 L HN 0.587 nan 8.230 nan 0.000 0.420 52 I N 5.772 126.442 120.570 0.168 0.000 2.378 52 I HA 0.499 4.670 4.170 0.001 0.000 0.291 52 I C -0.472 175.784 176.117 0.232 0.000 0.992 52 I CA -0.526 60.876 61.300 0.171 0.000 1.154 52 I CB 1.189 39.238 38.000 0.082 0.000 1.315 52 I HN 0.840 nan 8.210 nan 0.000 0.448 53 H N 3.630 122.731 119.070 0.052 0.000 2.950 53 H HA 0.449 5.006 4.556 0.001 0.000 0.272 53 H C -1.409 173.535 175.328 -0.640 0.000 1.495 53 H CA -1.115 54.875 56.048 -0.097 0.000 1.183 53 H CB 0.630 30.416 29.762 0.041 0.000 1.867 53 H HN 0.562 nan 8.280 nan 0.000 0.597 54 N N -0.818 117.602 118.700 -0.467 0.000 2.593 54 N HA 0.170 4.910 4.740 0.001 0.000 0.304 54 N C -0.321 175.022 175.510 -0.278 0.000 1.296 54 N CA -0.880 51.768 53.050 -0.670 0.000 0.950 54 N CB 0.809 38.934 38.487 -0.603 0.000 1.127 54 N HN 0.541 nan 8.380 nan 0.000 0.587 55 N N -0.627 117.903 118.700 -0.284 0.000 2.521 55 N HA -0.028 4.713 4.740 0.001 0.000 0.188 55 N C -0.356 175.007 175.510 -0.246 0.000 1.146 55 N CA 0.679 53.605 53.050 -0.206 0.000 0.893 55 N CB 0.074 38.449 38.487 -0.187 0.000 0.975 55 N HN 0.552 nan 8.380 nan 0.000 0.451 56 Q N -0.324 119.252 119.800 -0.374 0.000 2.240 56 Q HA 0.365 4.706 4.340 0.001 0.000 0.260 56 Q C -0.386 175.283 176.000 -0.552 0.000 1.018 56 Q CA -0.876 54.511 55.803 -0.692 0.000 0.898 56 Q CB 1.155 29.117 28.738 -1.294 0.000 1.301 56 Q HN 0.113 nan 8.270 nan 0.000 0.469 57 F N -0.118 119.788 119.950 -0.073 0.000 2.442 57 F HA -0.269 4.259 4.527 0.001 0.000 0.255 57 F C 1.119 176.903 175.800 -0.028 0.000 1.042 57 F CA 0.149 58.123 58.000 -0.043 0.000 0.979 57 F CB -1.610 37.373 39.000 -0.027 0.000 1.158 57 F HN 0.577 nan 8.300 nan 0.000 0.818 58 S N 0.982 116.730 115.700 0.081 0.000 2.338 58 S HA -0.164 4.307 4.470 0.001 0.000 0.218 58 S C 2.044 176.669 174.600 0.042 0.000 1.032 58 S CA 1.508 59.735 58.200 0.045 0.000 0.999 58 S CB -0.134 63.077 63.200 0.019 0.000 0.905 58 S HN 0.719 nan 8.310 nan 0.000 0.439 59 S N 2.026 117.756 115.700 0.049 0.000 2.447 59 S HA 0.049 4.520 4.470 0.001 0.000 0.233 59 S C 1.839 176.458 174.600 0.032 0.000 1.006 59 S CA 0.520 58.739 58.200 0.032 0.000 0.957 59 S CB -0.502 62.715 63.200 0.027 0.000 0.773 59 S HN 0.444 nan 8.310 nan 0.000 0.507 60 L N 1.498 122.756 121.223 0.059 0.000 2.027 60 L HA 0.020 4.360 4.340 0.001 0.000 0.206 60 L C 2.083 178.963 176.870 0.017 0.000 1.074 60 L CA 1.735 56.598 54.840 0.039 0.000 0.745 60 L CB -0.830 41.257 42.059 0.046 0.000 0.898 60 L HN 0.250 nan 8.230 nan 0.000 0.433 61 I N 0.295 120.868 120.570 0.006 0.000 2.315 61 I HA -0.237 3.934 4.170 0.001 0.000 0.248 61 I C 2.368 178.439 176.117 -0.076 0.000 1.117 61 I CA 0.837 62.075 61.300 -0.102 0.000 1.404 61 I CB -1.503 36.297 38.000 -0.332 0.000 1.071 61 I HN 0.355 nan 8.210 nan 0.000 0.419 62 N N 0.981 119.660 118.700 -0.034 0.000 2.069 62 N HA -0.206 4.535 4.740 0.001 0.000 0.191 62 N C 1.827 177.332 175.510 -0.008 0.000 1.031 62 N CA 1.316 54.357 53.050 -0.015 0.000 0.852 62 N CB -0.107 38.379 38.487 -0.002 0.000 1.018 62 N HN 0.512 nan 8.380 nan 0.000 0.423 63 Q N 0.248 120.046 119.800 -0.004 0.000 2.084 63 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 63 Q C 2.145 178.146 176.000 0.001 0.000 0.978 63 Q CA 0.800 56.602 55.803 -0.000 0.000 0.844 63 Q CB -0.168 28.571 28.738 0.002 0.000 0.898 63 Q HN 0.246 nan 8.270 nan 0.000 0.426 64 L N 1.340 122.560 121.223 -0.004 0.000 2.017 64 L HA -0.203 4.137 4.340 0.001 0.000 0.208 64 L C 2.258 179.125 176.870 -0.006 0.000 1.073 64 L CA 1.904 56.742 54.840 -0.003 0.000 0.745 64 L CB -0.341 41.709 42.059 -0.016 0.000 0.894 64 L HN -0.000 nan 8.230 nan 0.000 0.432 65 K N -1.138 119.253 120.400 -0.015 0.000 2.057 65 K HA -0.186 4.135 4.320 0.001 0.000 0.207 65 K C 2.374 178.983 176.600 0.014 0.000 1.049 65 K CA 1.414 57.701 56.287 0.000 0.000 0.931 65 K CB -0.258 32.242 32.500 0.001 0.000 0.714 65 K HN 0.487 nan 8.250 nan 0.000 0.440 66 S N 0.515 116.220 115.700 0.010 0.000 2.368 66 S HA -0.199 4.271 4.470 0.001 0.000 0.225 66 S C 1.932 176.544 174.600 0.020 0.000 1.030 66 S CA 1.338 59.546 58.200 0.014 0.000 0.999 66 S CB -0.159 63.044 63.200 0.007 0.000 0.844 66 S HN 0.367 nan 8.310 nan 0.000 0.459 67 Q N 0.088 119.900 119.800 0.019 0.000 2.050 67 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 67 Q C 2.307 178.337 176.000 0.051 0.000 0.980 67 Q CA 1.755 57.575 55.803 0.029 0.000 0.840 67 Q CB -0.327 28.426 28.738 0.025 0.000 0.898 67 Q HN 0.625 nan 8.270 nan 0.000 0.424 68 I N 0.298 120.895 120.570 0.046 0.000 2.163 68 I HA -0.304 3.866 4.170 0.001 0.000 0.243 68 I C 2.722 178.889 176.117 0.083 0.000 1.085 68 I CA 1.206 62.545 61.300 0.065 0.000 1.347 68 I CB -0.373 37.650 38.000 0.038 0.000 1.044 68 I HN 0.178 nan 8.210 nan 0.000 0.408 69 S N -0.241 115.496 115.700 0.063 0.000 2.356 69 S HA -0.234 4.236 4.470 0.001 0.000 0.223 69 S C 2.295 176.934 174.600 0.066 0.000 1.032 69 S CA 2.047 60.284 58.200 0.063 0.000 1.005 69 S CB -0.387 62.841 63.200 0.046 0.000 0.867 69 S HN 0.429 nan 8.310 nan 0.000 0.449 70 S N 0.767 116.498 115.700 0.052 0.000 2.359 70 S HA -0.147 4.323 4.470 0.001 0.000 0.223 70 S C 1.903 176.541 174.600 0.063 0.000 1.039 70 S CA 1.835 60.060 58.200 0.042 0.000 1.042 70 S CB -0.436 62.779 63.200 0.025 0.000 0.915 70 S HN 0.673 nan 8.310 nan 0.000 0.439 71 K N 0.238 120.700 120.400 0.103 0.000 2.116 71 K HA 0.169 4.489 4.320 0.001 0.000 0.203 71 K C 2.063 178.838 176.600 0.293 0.000 1.052 71 K CA 1.074 57.460 56.287 0.164 0.000 0.952 71 K CB -0.232 32.400 32.500 0.219 0.000 0.729 71 K HN 0.380 nan 8.250 nan 0.000 0.446 72 I N 1.478 122.213 120.570 0.275 0.000 2.208 72 I HA -0.307 3.863 4.170 0.001 0.000 0.245 72 I C 2.163 178.387 176.117 0.178 0.000 1.097 72 I CA 1.379 62.848 61.300 0.282 0.000 1.363 72 I CB -0.185 37.901 38.000 0.144 0.000 1.051 72 I HN 0.216 nan 8.210 nan 0.000 0.413 73 D N 0.571 121.028 120.400 0.094 0.000 2.091 73 D HA -0.165 4.476 4.640 0.001 0.000 0.199 73 D C 2.086 178.350 176.300 -0.059 0.000 0.980 73 D CA 1.535 55.554 54.000 0.032 0.000 0.831 73 D CB 0.145 40.986 40.800 0.069 0.000 0.987 73 D HN 0.323 nan 8.370 nan 0.000 0.460 74 E N -0.826 119.344 120.200 -0.050 0.000 2.166 74 E HA 0.018 4.368 4.350 0.001 0.000 0.192 74 E C 2.206 178.715 176.600 -0.151 0.000 0.967 74 E CA 0.282 56.597 56.400 -0.141 0.000 0.840 74 E CB 0.559 30.214 29.700 -0.075 0.000 0.795 74 E HN 0.112 nan 8.360 nan 0.000 0.470 75 V N -0.208 119.647 119.914 -0.098 0.000 2.426 75 V HA -0.113 4.007 4.120 0.001 0.000 0.242 75 V C 1.335 177.257 176.094 -0.287 0.000 1.036 75 V CA 1.238 63.391 62.300 -0.246 0.000 1.044 75 V CB -0.339 31.230 31.823 -0.424 0.000 0.688 75 V HN 0.347 nan 8.190 nan 0.000 0.462 76 W N -1.268 120.126 121.300 0.158 0.000 3.077 76 W HA 0.288 4.949 4.660 0.002 0.000 0.266 76 W C 1.078 177.667 176.519 0.117 0.000 1.300 76 W CA 0.154 57.568 57.345 0.114 0.000 1.586 76 W CB -0.230 29.240 29.460 0.016 0.000 1.103 76 W HN 0.368 nan 8.180 nan 0.000 0.652 77 H N -0.682 118.376 119.070 -0.021 0.000 2.820 77 H HA -0.178 4.379 4.556 0.001 0.000 0.295 77 H C -0.137 174.874 175.328 -0.528 0.000 1.187 77 H CA 0.790 56.670 56.048 -0.280 0.000 1.144 77 H CB -2.097 27.605 29.762 -0.100 0.000 1.354 77 H HN 0.160 nan 8.280 nan 0.000 0.395 78 I N 2.712 123.147 120.570 -0.225 0.000 2.291 78 I HA 0.135 4.305 4.170 0.001 0.000 0.290 78 I C 0.855 176.837 176.117 -0.225 0.000 1.050 78 I CA -0.156 61.020 61.300 -0.207 0.000 1.245 78 I CB 0.579 38.545 38.000 -0.056 0.000 1.405 78 I HN 0.119 nan 8.210 nan 0.000 0.478 79 H N 6.193 125.290 119.070 0.044 0.000 2.496 79 H HA 0.317 4.873 4.556 0.001 0.000 0.342 79 H C 0.462 175.803 175.328 0.022 0.000 1.170 79 H CA -0.594 55.468 56.048 0.024 0.000 1.274 79 H CB 1.052 30.823 29.762 0.015 0.000 1.538 79 H HN 0.532 nan 8.280 nan 0.000 0.542 80 N N 0.256 119.049 118.700 0.155 0.000 2.725 80 N HA -0.177 4.564 4.740 0.001 0.000 0.249 80 N C -0.473 175.078 175.510 0.070 0.000 1.103 80 N CA 0.393 53.497 53.050 0.090 0.000 0.707 80 N CB -1.044 37.489 38.487 0.077 0.000 1.043 80 N HN 0.377 nan 8.380 nan 0.000 0.553 81 I N 1.145 121.755 120.570 0.066 0.000 2.496 81 I HA 0.084 4.254 4.170 0.001 0.000 0.285 81 I C 1.039 177.192 176.117 0.060 0.000 1.080 81 I CA -0.385 60.951 61.300 0.059 0.000 1.404 81 I CB 0.470 38.501 38.000 0.052 0.000 1.403 81 I HN 0.065 nan 8.210 nan 0.000 0.539 82 N N 6.622 125.359 118.700 0.062 0.000 2.455 82 N HA 0.371 5.112 4.740 0.001 0.000 0.280 82 N C -0.806 174.746 175.510 0.069 0.000 1.055 82 N CA -0.245 52.840 53.050 0.057 0.000 0.961 82 N CB 0.759 39.277 38.487 0.053 0.000 1.121 82 N HN 0.427 nan 8.380 nan 0.000 0.476 83 I N 2.548 123.156 120.570 0.063 0.000 2.328 83 I HA 0.196 4.367 4.170 0.001 0.000 0.287 83 I C 0.028 176.184 176.117 0.065 0.000 1.012 83 I CA -0.613 60.733 61.300 0.078 0.000 1.195 83 I CB 0.849 38.891 38.000 0.071 0.000 1.350 83 I HN 0.539 nan 8.210 nan 0.000 0.464 84 S N 4.759 120.514 115.700 0.091 0.000 2.578 84 S HA 0.532 5.003 4.470 0.001 0.000 0.283 84 S C -0.441 174.185 174.600 0.044 0.000 1.195 84 S CA -0.930 57.288 58.200 0.030 0.000 1.050 84 S CB 1.735 64.957 63.200 0.036 0.000 1.012 84 S HN 0.515 nan 8.310 nan 0.000 0.511 85 E N 0.722 120.844 120.200 -0.129 0.000 2.179 85 E HA 0.530 4.881 4.350 0.001 0.000 0.275 85 E C -1.454 174.925 176.600 -0.369 0.000 0.945 85 E CA -0.456 55.905 56.400 -0.065 0.000 0.792 85 E CB 1.339 31.045 29.700 0.011 0.000 1.125 85 E HN 0.612 nan 8.360 nan 0.000 0.397 86 F N 2.157 122.054 119.950 -0.088 0.000 2.540 86 F HA 0.434 4.961 4.527 0.001 0.000 0.317 86 F C -0.291 175.365 175.800 -0.240 0.000 1.104 86 F CA -1.194 56.733 58.000 -0.120 0.000 0.913 86 F CB 1.308 40.270 39.000 -0.064 0.000 1.170 86 F HN 0.173 nan 8.300 nan 0.000 0.450 87 I N 3.494 124.010 120.570 -0.090 0.000 2.378 87 I HA 0.240 4.410 4.170 0.001 0.000 0.291 87 I C -0.557 175.511 176.117 -0.082 0.000 0.992 87 I CA -1.321 59.825 61.300 -0.257 0.000 1.154 87 I CB 1.003 38.842 38.000 -0.269 0.000 1.315 87 I HN 0.513 nan 8.210 nan 0.000 0.448 88 Y N 2.980 123.232 120.300 -0.081 0.000 2.352 88 Y HA 0.569 5.119 4.550 0.001 0.000 0.326 88 Y C 0.328 176.199 175.900 -0.049 0.000 1.166 88 Y CA -0.905 57.163 58.100 -0.052 0.000 1.182 88 Y CB 0.909 39.340 38.460 -0.050 0.000 1.216 88 Y HN 0.427 nan 8.280 nan 0.000 0.474 89 D N 0.915 121.392 120.400 0.129 0.000 2.355 89 D HA 0.041 4.682 4.640 0.001 0.000 0.206 89 D C -0.024 176.326 176.300 0.083 0.000 1.010 89 D CA 0.902 54.929 54.000 0.046 0.000 0.875 89 D CB 0.390 41.206 40.800 0.026 0.000 0.966 89 D HN 0.548 nan 8.370 nan 0.000 0.512 90 S N -0.041 115.756 115.700 0.162 0.000 2.569 90 S HA 0.525 4.996 4.470 0.001 0.000 0.280 90 S C -2.916 171.733 174.600 0.081 0.000 1.111 90 S CA -1.272 56.997 58.200 0.115 0.000 0.887 90 S CB 2.923 66.208 63.200 0.141 0.000 1.095 90 S HN -0.257 nan 8.310 nan 0.000 0.476 91 P HA 0.360 nan 4.420 nan 0.000 0.220 91 P C -1.011 176.009 177.300 -0.467 0.000 1.806 91 P CA 0.139 63.132 63.100 -0.178 0.000 0.976 91 P CB -0.692 30.948 31.700 -0.100 0.000 1.952 92 H N -0.407 118.659 119.070 -0.007 0.000 2.928 92 H HA 0.151 4.708 4.556 0.001 0.000 0.371 92 H C 0.536 175.853 175.328 -0.019 0.000 1.186 92 H CA -0.797 55.264 56.048 0.021 0.000 1.134 92 H CB 1.118 30.909 29.762 0.049 0.000 1.824 92 H HN -0.045 nan 8.280 nan 0.000 0.554 93 F N 1.769 121.761 119.950 0.070 0.000 2.065 93 F HA -0.266 4.261 4.527 0.001 0.000 0.298 93 F C 1.580 177.341 175.800 -0.064 0.000 1.112 93 F CA 2.053 60.036 58.000 -0.029 0.000 1.212 93 F CB 0.124 39.108 39.000 -0.026 0.000 0.975 93 F HN 0.490 nan 8.300 nan 0.000 0.476 94 D N -0.679 119.737 120.400 0.027 0.000 2.097 94 D HA -0.176 4.464 4.640 0.001 0.000 0.195 94 D C 2.530 178.748 176.300 -0.136 0.000 0.989 94 D CA 1.530 55.495 54.000 -0.059 0.000 0.827 94 D CB -0.797 40.041 40.800 0.063 0.000 0.966 94 D HN 0.324 nan 8.370 nan 0.000 0.456 95 S N -0.082 115.581 115.700 -0.062 0.000 2.359 95 S HA -0.128 4.343 4.470 0.001 0.000 0.224 95 S C 2.125 176.648 174.600 -0.129 0.000 1.035 95 S CA 0.873 59.048 58.200 -0.042 0.000 1.018 95 S CB -0.263 62.964 63.200 0.046 0.000 0.876 95 S HN 0.182 nan 8.310 nan 0.000 0.448 96 I N 1.344 121.730 120.570 -0.307 0.000 2.286 96 I HA -0.126 4.044 4.170 0.001 0.000 0.245 96 I C 2.536 178.424 176.117 -0.381 0.000 1.104 96 I CA 1.486 62.518 61.300 -0.447 0.000 1.397 96 I CB -0.388 37.192 38.000 -0.699 0.000 1.072 96 I HN 0.361 nan 8.210 nan 0.000 0.417 97 K N 0.963 121.031 120.400 -0.552 0.000 2.097 97 K HA -0.199 4.121 4.320 0.001 0.000 0.206 97 K C 2.258 178.682 176.600 -0.293 0.000 1.049 97 K CA 1.811 57.766 56.287 -0.554 0.000 0.933 97 K CB -0.201 31.678 32.500 -1.035 0.000 0.717 97 K HN 0.110 nan 8.250 nan 0.000 0.442 98 S N 0.153 115.720 115.700 -0.222 0.000 2.370 98 S HA -0.172 4.299 4.470 0.001 0.000 0.226 98 S C 1.968 176.519 174.600 -0.082 0.000 1.033 98 S CA 1.326 59.458 58.200 -0.113 0.000 1.011 98 S CB -0.238 62.923 63.200 -0.066 0.000 0.852 98 S HN 0.451 nan 8.310 nan 0.000 0.457 99 Q N 0.379 120.134 119.800 -0.076 0.000 2.123 99 Q HA 0.035 4.375 4.340 0.001 0.000 0.199 99 Q C 2.454 178.333 176.000 -0.201 0.000 0.966 99 Q CA 0.977 56.751 55.803 -0.048 0.000 0.845 99 Q CB -0.900 27.876 28.738 0.063 0.000 0.907 99 Q HN 0.497 nan 8.270 nan 0.000 0.439 100 V N 2.230 122.033 119.914 -0.185 0.000 2.255 100 V HA -0.272 3.849 4.120 0.001 0.000 0.247 100 V C 1.772 177.765 176.094 -0.169 0.000 1.051 100 V CA 2.234 64.422 62.300 -0.186 0.000 1.018 100 V CB -0.581 31.196 31.823 -0.076 0.000 0.641 100 V HN 0.253 nan 8.190 nan 0.000 0.445 101 D N 0.101 120.452 120.400 -0.082 0.000 2.104 101 D HA -0.149 4.491 4.640 0.001 0.000 0.194 101 D C 2.038 178.272 176.300 -0.110 0.000 0.994 101 D CA 1.329 55.297 54.000 -0.053 0.000 0.830 101 D CB -0.525 40.269 40.800 -0.010 0.000 0.959 101 D HN 0.398 nan 8.370 nan 0.000 0.452 102 N N 0.741 119.368 118.700 -0.121 0.000 2.104 102 N HA -0.118 4.623 4.740 0.001 0.000 0.190 102 N C 1.726 177.107 175.510 -0.215 0.000 1.024 102 N CA 1.360 54.359 53.050 -0.085 0.000 0.853 102 N CB -0.510 38.001 38.487 0.041 0.000 1.008 102 N HN 0.158 nan 8.380 nan 0.000 0.424 103 A N 1.271 123.702 122.820 -0.647 0.000 1.877 103 A HA -0.083 4.237 4.320 0.001 0.000 0.216 103 A C 2.341 179.691 177.584 -0.391 0.000 1.186 103 A CA 1.046 52.525 52.037 -0.930 0.000 0.620 103 A CB -0.817 17.387 19.000 -1.326 0.000 0.822 103 A HN 0.228 nan 8.150 nan 0.000 0.443 104 I N 0.078 120.473 120.570 -0.291 0.000 2.194 104 I HA -0.289 3.881 4.170 0.001 0.000 0.246 104 I C 1.643 177.658 176.117 -0.169 0.000 1.093 104 I CA 1.684 62.866 61.300 -0.197 0.000 1.355 104 I CB -0.447 37.466 38.000 -0.144 0.000 1.046 104 I HN 0.258 nan 8.210 nan 0.000 0.413 105 D N 0.013 120.335 120.400 -0.129 0.000 2.264 105 D HA -0.106 4.535 4.640 0.001 0.000 0.208 105 D C 2.136 178.387 176.300 -0.083 0.000 0.966 105 D CA 1.130 55.080 54.000 -0.083 0.000 0.864 105 D CB -0.184 40.590 40.800 -0.044 0.000 0.933 105 D HN 0.301 nan 8.370 nan 0.000 0.499 106 T N -0.708 113.794 114.554 -0.086 0.000 2.985 106 T HA 0.214 4.565 4.350 0.001 0.000 0.266 106 T C 1.093 175.670 174.700 -0.205 0.000 1.076 106 T CA 0.944 63.013 62.100 -0.052 0.000 1.135 106 T CB 0.144 69.076 68.868 0.107 0.000 0.890 106 T HN 0.319 nan 8.240 nan 0.000 0.480 107 G N 1.442 110.000 108.800 -0.405 0.000 2.780 107 G HA2 0.062 4.023 3.960 0.001 0.000 0.364 107 G HA3 0.062 4.023 3.960 0.001 0.000 0.364 107 G C -0.432 173.866 174.900 -1.003 0.000 1.045 107 G CA -0.412 44.049 45.100 -1.065 0.000 1.202 107 G HN 0.968 nan 8.290 nan 0.000 0.534 108 V N -1.196 118.315 119.914 -0.672 0.000 2.962 108 V HA 0.798 4.918 4.120 0.001 0.000 0.313 108 V C 0.617 176.716 176.094 0.008 0.000 1.099 108 V CA -0.363 61.810 62.300 -0.210 0.000 0.971 108 V CB 2.244 34.011 31.823 -0.094 0.000 1.028 108 V HN 0.257 nan 8.190 nan 0.000 0.430 109 D N 2.167 122.644 120.400 0.127 0.000 2.249 109 D HA 0.295 4.936 4.640 0.001 0.000 0.205 109 D C 0.786 177.110 176.300 0.041 0.000 0.962 109 D CA 1.871 55.937 54.000 0.109 0.000 0.860 109 D CB 0.945 41.770 40.800 0.042 0.000 0.955 109 D HN 1.031 nan 8.370 nan 0.000 0.505 110 G N -0.224 108.634 108.800 0.095 0.000 2.559 110 G HA2 0.543 4.503 3.960 0.001 0.000 0.291 110 G HA3 0.543 4.503 3.960 0.001 0.000 0.291 110 G C -1.754 173.294 174.900 0.246 0.000 1.424 110 G CA -0.716 44.516 45.100 0.221 0.000 0.786 110 G HN -0.005 nan 8.290 nan 0.000 0.485 111 I N 0.621 121.301 120.570 0.184 0.000 2.466 111 I HA 0.393 4.563 4.170 0.001 0.000 0.289 111 I C -0.290 175.699 176.117 -0.213 0.000 1.026 111 I CA -0.600 60.687 61.300 -0.022 0.000 1.078 111 I CB 2.241 40.185 38.000 -0.093 0.000 1.249 111 I HN 0.227 nan 8.210 nan 0.000 0.429 112 M N 7.121 126.561 119.600 -0.266 0.000 2.066 112 M HA 0.382 4.862 4.480 0.001 0.000 0.340 112 M C -1.142 175.004 176.300 -0.256 0.000 1.053 112 M CA -0.734 54.336 55.300 -0.384 0.000 0.983 112 M CB 1.662 34.032 32.600 -0.382 0.000 1.520 112 M HN 0.278 nan 8.290 nan 0.000 0.428 113 L N 5.439 126.448 121.223 -0.356 0.000 2.305 113 L HA 0.571 4.912 4.340 0.001 0.000 0.284 113 L C -0.983 175.699 176.870 -0.313 0.000 1.013 113 L CA -0.518 54.097 54.840 -0.375 0.000 0.819 113 L CB 1.556 43.179 42.059 -0.726 0.000 1.227 113 L HN 0.443 nan 8.230 nan 0.000 0.417 114 V N 6.752 126.566 119.914 -0.166 0.000 2.383 114 V HA 0.449 4.570 4.120 0.001 0.000 0.275 114 V C 0.230 176.183 176.094 -0.235 0.000 1.036 114 V CA -0.454 61.677 62.300 -0.282 0.000 0.889 114 V CB 1.112 32.682 31.823 -0.421 0.000 0.985 114 V HN 0.631 nan 8.190 nan 0.000 0.459 115 L N 6.319 127.419 121.223 -0.205 0.000 2.333 115 L HA 0.586 4.926 4.340 0.001 0.000 0.269 115 L C -2.419 174.587 176.870 0.227 0.000 1.010 115 L CA -2.130 52.749 54.840 0.064 0.000 0.818 115 L CB 2.644 44.767 42.059 0.107 0.000 1.306 115 L HN 0.394 nan 8.230 nan 0.000 0.430 116 P HA -0.015 nan 4.420 nan 0.000 0.269 116 P C 0.322 177.771 177.300 0.249 0.000 1.215 116 P CA -0.080 63.280 63.100 0.433 0.000 0.780 116 P CB 0.655 32.524 31.700 0.281 0.000 0.898 117 E N 1.719 122.021 120.200 0.170 0.000 2.070 117 E HA -0.216 4.134 4.350 0.001 0.000 0.197 117 E C -0.020 176.680 176.600 0.167 0.000 1.004 117 E CA 1.385 57.806 56.400 0.035 0.000 0.805 117 E CB -0.139 29.419 29.700 -0.237 0.000 0.744 117 E HN 0.559 nan 8.360 nan 0.000 0.451 118 Y N -0.054 120.284 120.300 0.063 0.000 2.724 118 Y HA 0.223 4.774 4.550 0.001 0.000 0.370 118 Y C -0.077 175.847 175.900 0.041 0.000 0.978 118 Y CA -0.947 57.177 58.100 0.040 0.000 1.443 118 Y CB 0.551 39.036 38.460 0.043 0.000 1.386 118 Y HN -0.032 nan 8.280 nan 0.000 0.557 119 N N 0.372 119.178 118.700 0.177 0.000 2.722 119 N HA 0.068 4.808 4.740 0.001 0.000 0.242 119 N C 0.315 175.853 175.510 0.047 0.000 1.398 119 N CA 0.075 53.187 53.050 0.104 0.000 0.755 119 N CB 0.959 39.518 38.487 0.120 0.000 1.268 119 N HN 0.098 nan 8.380 nan 0.000 0.522 120 T N 0.939 115.471 114.554 -0.038 0.000 2.777 120 T HA -0.009 4.341 4.350 0.001 0.000 0.266 120 T C -1.041 173.471 174.700 -0.314 0.000 1.040 120 T CA 1.390 63.383 62.100 -0.178 0.000 1.141 120 T CB -0.230 68.510 68.868 -0.213 0.000 0.868 120 T HN 0.451 nan 8.240 nan 0.000 0.444 121 P HA -0.072 nan 4.420 nan 0.000 0.216 121 P C 1.729 179.057 177.300 0.046 0.000 1.150 121 P CA 0.836 63.854 63.100 -0.137 0.000 0.837 121 P CB -0.197 31.560 31.700 0.096 0.000 0.786 122 L N -0.948 120.319 121.223 0.074 0.000 2.012 122 L HA -0.178 4.162 4.340 0.001 0.000 0.210 122 L C 2.717 179.686 176.870 0.165 0.000 1.073 122 L CA 1.736 56.662 54.840 0.143 0.000 0.748 122 L CB -1.705 40.442 42.059 0.147 0.000 0.891 122 L HN -0.154 nan 8.230 nan 0.000 0.431 123 Y N -0.947 119.335 120.300 -0.031 0.000 2.097 123 Y HA -0.353 4.198 4.550 0.001 0.000 0.282 123 Y C 2.268 178.070 175.900 -0.162 0.000 1.152 123 Y CA 2.317 60.358 58.100 -0.097 0.000 1.136 123 Y CB -0.547 37.728 38.460 -0.308 0.000 0.975 123 Y HN 0.294 nan 8.280 nan 0.000 0.498 124 Y N 0.145 120.557 120.300 0.187 0.000 2.314 124 Y HA -0.156 4.395 4.550 0.001 0.000 0.293 124 Y C 2.392 178.339 175.900 0.079 0.000 1.129 124 Y CA 1.394 59.560 58.100 0.110 0.000 1.201 124 Y CB -0.205 38.365 38.460 0.184 0.000 0.999 124 Y HN 0.022 nan 8.280 nan 0.000 0.541 125 K N 0.191 120.706 120.400 0.192 0.000 2.032 125 K HA -0.188 4.133 4.320 0.001 0.000 0.209 125 K C 1.884 178.690 176.600 0.342 0.000 1.048 125 K CA 1.572 57.915 56.287 0.093 0.000 0.927 125 K CB -0.364 32.075 32.500 -0.103 0.000 0.712 125 K HN 0.308 nan 8.250 nan 0.000 0.441 126 L N 0.634 122.080 121.223 0.371 0.000 2.109 126 L HA -0.131 4.210 4.340 0.001 0.000 0.207 126 L C 2.437 179.558 176.870 0.419 0.000 1.086 126 L CA 0.784 55.884 54.840 0.433 0.000 0.760 126 L CB -0.237 41.981 42.059 0.265 0.000 0.910 126 L HN 0.052 nan 8.230 nan 0.000 0.437 127 K N 0.726 121.182 120.400 0.093 0.000 2.044 127 K HA -0.211 4.110 4.320 0.001 0.000 0.210 127 K C 2.291 178.904 176.600 0.021 0.000 1.049 127 K CA 2.152 58.250 56.287 -0.315 0.000 0.927 127 K CB -0.356 31.793 32.500 -0.585 0.000 0.713 127 K HN 0.377 nan 8.250 nan 0.000 0.443 128 S N -0.999 114.802 115.700 0.169 0.000 2.368 128 S HA -0.168 4.302 4.470 0.001 0.000 0.224 128 S C 2.120 176.882 174.600 0.270 0.000 1.029 128 S CA 0.905 59.226 58.200 0.202 0.000 0.988 128 S CB -0.928 62.411 63.200 0.233 0.000 0.838 128 S HN 0.395 nan 8.310 nan 0.000 0.462 129 Y N 2.197 122.694 120.300 0.329 0.000 2.114 129 Y HA -0.081 4.470 4.550 0.001 0.000 0.282 129 Y C 2.090 178.048 175.900 0.097 0.000 1.165 129 Y CA 1.530 59.775 58.100 0.241 0.000 1.148 129 Y CB -0.625 38.060 38.460 0.375 0.000 0.972 129 Y HN 0.223 nan 8.280 nan 0.000 0.504 130 L N -0.678 120.646 121.223 0.169 0.000 2.056 130 L HA -0.200 4.141 4.340 0.001 0.000 0.207 130 L C 2.418 179.271 176.870 -0.029 0.000 1.078 130 L CA 1.293 56.169 54.840 0.060 0.000 0.749 130 L CB -0.476 41.754 42.059 0.285 0.000 0.901 130 L HN 0.226 nan 8.230 nan 0.000 0.433 131 I N -0.265 120.297 120.570 -0.014 0.000 2.226 131 I HA -0.281 3.890 4.170 0.001 0.000 0.245 131 I C 1.727 177.734 176.117 -0.183 0.000 1.100 131 I CA 0.986 62.243 61.300 -0.071 0.000 1.374 131 I CB -0.296 37.658 38.000 -0.077 0.000 1.057 131 I HN 0.340 nan 8.210 nan 0.000 0.413 132 N N 0.072 118.651 118.700 -0.201 0.000 2.609 132 N HA -0.055 4.685 4.740 0.001 0.000 0.190 132 N C 1.461 176.814 175.510 -0.263 0.000 1.157 132 N CA 0.779 53.682 53.050 -0.244 0.000 0.918 132 N CB 0.250 38.602 38.487 -0.224 0.000 0.978 132 N HN 0.283 nan 8.380 nan 0.000 0.448 133 S N -0.430 115.111 115.700 -0.264 0.000 2.931 133 S HA 0.370 4.841 4.470 0.001 0.000 0.251 133 S C 0.493 174.994 174.600 -0.165 0.000 1.078 133 S CA -0.246 57.789 58.200 -0.275 0.000 0.835 133 S CB 1.565 64.508 63.200 -0.428 0.000 0.798 133 S HN 0.170 nan 8.310 nan 0.000 0.495 134 I N 1.383 121.886 120.570 -0.112 0.000 2.763 134 I HA 0.290 4.461 4.170 0.001 0.000 0.292 134 I C -3.144 172.976 176.117 0.005 0.000 1.610 134 I CA -2.227 59.041 61.300 -0.054 0.000 1.002 134 I CB 2.129 40.094 38.000 -0.058 0.000 1.416 134 I HN -0.063 nan 8.210 nan 0.000 0.479 135 P HA 0.147 nan 4.420 nan 0.000 0.264 135 P C -1.379 176.065 177.300 0.238 0.000 1.183 135 P CA 0.203 63.363 63.100 0.101 0.000 0.763 135 P CB 0.530 32.245 31.700 0.025 0.000 0.807 136 S N 1.719 117.575 115.700 0.261 0.000 2.570 136 S HA 0.667 5.138 4.470 0.001 0.000 0.270 136 S C -1.443 173.219 174.600 0.103 0.000 1.149 136 S CA -0.765 57.545 58.200 0.185 0.000 0.837 136 S CB 1.972 65.300 63.200 0.213 0.000 1.124 136 S HN 0.262 nan 8.310 nan 0.000 0.465 137 Q N 0.972 120.675 119.800 -0.162 0.000 2.292 137 Q HA 0.668 5.009 4.340 0.001 0.000 0.270 137 Q C -2.186 173.800 176.000 -0.024 0.000 1.024 137 Q CA -0.397 55.304 55.803 -0.170 0.000 0.768 137 Q CB 0.985 29.345 28.738 -0.630 0.000 1.250 137 Q HN 0.635 nan 8.270 nan 0.000 0.447 138 F N 3.129 122.983 119.950 -0.160 0.000 2.385 138 F HA 0.645 5.172 4.527 0.001 0.000 0.336 138 F C 0.146 175.937 175.800 -0.015 0.000 1.100 138 F CA -0.329 57.620 58.000 -0.086 0.000 1.116 138 F CB 1.173 40.130 39.000 -0.073 0.000 1.166 138 F HN 0.508 nan 8.300 nan 0.000 0.511 139 M N 2.802 122.464 119.600 0.104 0.000 2.593 139 M HA 0.529 5.010 4.480 0.001 0.000 0.290 139 M C -0.904 175.447 176.300 0.084 0.000 1.244 139 M CA -0.688 54.693 55.300 0.136 0.000 0.857 139 M CB 3.114 35.732 32.600 0.030 0.000 1.738 139 M HN 0.377 nan 8.290 nan 0.000 0.461 140 R N 0.356 120.920 120.500 0.106 0.000 2.562 140 R HA 0.376 4.716 4.340 0.001 0.000 0.298 140 R C -0.235 176.025 176.300 -0.065 0.000 0.961 140 R CA -0.601 55.499 56.100 0.000 0.000 0.881 140 R CB 1.396 31.708 30.300 0.021 0.000 1.159 140 R HN 0.714 nan 8.270 nan 0.000 0.450 141 Y N 1.413 121.734 120.300 0.035 0.000 2.114 141 Y HA -0.336 4.214 4.550 0.001 0.000 0.282 141 Y C 1.998 177.795 175.900 -0.173 0.000 1.165 141 Y CA 2.240 60.309 58.100 -0.051 0.000 1.148 141 Y CB -0.154 38.306 38.460 0.001 0.000 0.972 141 Y HN 0.724 nan 8.280 nan 0.000 0.504 142 D N 0.335 120.727 120.400 -0.012 0.000 2.263 142 D HA -0.105 4.536 4.640 0.001 0.000 0.208 142 D C 0.554 176.756 176.300 -0.163 0.000 0.971 142 D CA 1.306 55.236 54.000 -0.117 0.000 0.867 142 D CB -0.525 40.197 40.800 -0.131 0.000 0.929 142 D HN 0.505 nan 8.370 nan 0.000 0.492 150 T N -1.426 113.118 114.554 -0.018 0.000 2.746 150 T HA -0.130 4.220 4.350 0.001 0.000 0.267 150 T C 1.764 176.427 174.700 -0.062 0.000 1.039 150 T CA 2.005 64.039 62.100 -0.110 0.000 1.142 150 T CB -0.752 67.951 68.868 -0.274 0.000 0.866 150 T HN 0.200 nan 8.240 nan 0.000 0.444 151 F N 0.680 120.705 119.950 0.125 0.000 2.069 151 F HA 0.038 4.565 4.527 0.000 0.000 0.298 151 F C 2.485 178.424 175.800 0.232 0.000 1.113 151 F CA 1.040 59.132 58.000 0.154 0.000 1.214 151 F CB -1.360 37.715 39.000 0.125 0.000 0.978 151 F HN 0.133 nan 8.300 nan 0.000 0.474 152 Y N 0.822 121.286 120.300 0.273 0.000 2.128 152 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 152 Y C 2.399 178.394 175.900 0.159 0.000 1.154 152 Y CA 1.337 59.545 58.100 0.180 0.000 1.149 152 Y CB -0.867 37.662 38.460 0.116 0.000 0.976 152 Y HN -0.115 nan 8.280 nan 0.000 0.505 153 V N 0.579 120.551 119.914 0.097 0.000 2.407 153 V HA -0.283 3.837 4.120 0.001 0.000 0.248 153 V C 2.151 178.308 176.094 0.106 0.000 1.055 153 V CA 2.091 64.382 62.300 -0.015 0.000 1.049 153 V CB -0.691 31.159 31.823 0.045 0.000 0.662 153 V HN 0.374 nan 8.190 nan 0.000 0.455 154 D N 0.324 120.864 120.400 0.234 0.000 2.106 154 D HA -0.173 4.467 4.640 0.001 0.000 0.191 154 D C 2.076 178.693 176.300 0.528 0.000 0.997 154 D CA 1.472 55.740 54.000 0.446 0.000 0.834 154 D CB -0.389 40.673 40.800 0.438 0.000 0.956 154 D HN 0.345 nan 8.370 nan 0.000 0.448 155 N N 0.372 119.311 118.700 0.398 0.000 2.120 155 N HA -0.108 4.633 4.740 0.001 0.000 0.188 155 N C 2.033 177.584 175.510 0.068 0.000 1.024 155 N CA 0.602 53.809 53.050 0.262 0.000 0.852 155 N CB -0.383 38.255 38.487 0.251 0.000 1.003 155 N HN 0.267 nan 8.380 nan 0.000 0.424 156 L N -0.939 120.258 121.223 -0.042 0.000 2.131 156 L HA 0.025 4.365 4.340 0.001 0.000 0.210 156 L C 1.854 178.662 176.870 -0.102 0.000 1.092 156 L CA 1.454 56.212 54.840 -0.137 0.000 0.759 156 L CB -0.954 40.912 42.059 -0.323 0.000 0.903 156 L HN 0.037 nan 8.230 nan 0.000 0.435 157 L N -0.658 120.535 121.223 -0.051 0.000 2.141 157 L HA -0.111 4.229 4.340 0.001 0.000 0.209 157 L C 2.608 179.170 176.870 -0.514 0.000 1.094 157 L CA 0.658 55.396 54.840 -0.169 0.000 0.763 157 L CB -0.500 41.547 42.059 -0.020 0.000 0.908 157 L HN 0.192 nan 8.230 nan 0.000 0.437 158 V N -0.177 119.542 119.914 -0.325 0.000 2.252 158 V HA -0.357 3.764 4.120 0.001 0.000 0.249 158 V C 2.471 178.264 176.094 -0.502 0.000 1.056 158 V CA 1.926 63.904 62.300 -0.536 0.000 1.022 158 V CB -0.707 30.920 31.823 -0.328 0.000 0.641 158 V HN 0.524 nan 8.190 nan 0.000 0.445 159 Q N -1.186 118.458 119.800 -0.259 0.000 2.050 159 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 159 Q C 2.250 178.147 176.000 -0.172 0.000 0.980 159 Q CA 1.991 57.684 55.803 -0.183 0.000 0.840 159 Q CB -0.343 28.342 28.738 -0.087 0.000 0.898 159 Q HN 0.597 nan 8.270 nan 0.000 0.424 160 F N 1.085 120.832 119.950 -0.339 0.000 2.102 160 F HA -0.176 4.351 4.527 0.001 0.000 0.298 160 F C 2.116 177.686 175.800 -0.383 0.000 1.105 160 F CA 0.738 58.555 58.000 -0.305 0.000 1.239 160 F CB -0.503 38.340 39.000 -0.262 0.000 0.991 160 F HN -0.195 nan 8.300 nan 0.000 0.474 161 V N -0.506 119.059 119.914 -0.580 0.000 2.332 161 V HA -0.318 3.802 4.120 0.001 0.000 0.248 161 V C 2.477 178.209 176.094 -0.603 0.000 1.055 161 V CA 2.125 63.983 62.300 -0.737 0.000 1.038 161 V CB -1.031 30.129 31.823 -1.105 0.000 0.651 161 V HN 0.330 nan 8.190 nan 0.000 0.450 162 S N -0.482 114.865 115.700 -0.588 0.000 2.368 162 S HA -0.212 4.258 4.470 0.001 0.000 0.225 162 S C 1.944 176.361 174.600 -0.306 0.000 1.030 162 S CA 1.447 59.362 58.200 -0.475 0.000 0.999 162 S CB -0.281 62.694 63.200 -0.376 0.000 0.844 162 S HN 0.595 nan 8.310 nan 0.000 0.459 163 K N 0.926 121.158 120.400 -0.279 0.000 2.211 163 K HA 0.094 4.414 4.320 0.001 0.000 0.203 163 K C 1.478 177.944 176.600 -0.225 0.000 1.050 163 K CA 0.727 56.895 56.287 -0.199 0.000 0.945 163 K CB -0.222 32.237 32.500 -0.069 0.000 0.732 163 K HN 0.301 nan 8.250 nan 0.000 0.451 164 L N -0.412 120.599 121.223 -0.352 0.000 2.599 164 L HA 0.070 4.411 4.340 0.001 0.000 0.230 164 L C 1.061 177.781 176.870 -0.251 0.000 1.141 164 L CA 0.407 55.037 54.840 -0.351 0.000 0.877 164 L CB 0.031 41.776 42.059 -0.523 0.000 1.009 164 L HN 0.471 nan 8.230 nan 0.000 0.447 165 G N -0.521 108.144 108.800 -0.226 0.000 2.176 165 G HA2 -0.203 3.757 3.960 0.001 0.000 0.232 165 G HA3 -0.203 3.757 3.960 0.001 0.000 0.232 165 G C 0.545 175.347 174.900 -0.164 0.000 0.986 165 G CA -0.259 44.746 45.100 -0.158 0.000 0.643 165 G HN 0.494 nan 8.290 nan 0.000 0.522 166 G N -0.382 108.263 108.800 -0.257 0.000 2.599 166 G HA2 0.536 4.496 3.960 0.001 0.000 0.264 166 G HA3 0.536 4.496 3.960 0.001 0.000 0.264 166 G C -0.110 174.568 174.900 -0.370 0.000 1.200 166 G CA -0.347 44.590 45.100 -0.272 0.000 0.896 166 G HN 0.393 nan 8.290 nan 0.000 0.536 167 K N 2.107 122.317 120.400 -0.316 0.000 2.575 167 K HA 0.223 4.544 4.320 0.001 0.000 0.236 167 K C -2.072 174.253 176.600 -0.458 0.000 0.976 167 K CA -1.476 54.539 56.287 -0.452 0.000 0.985 167 K CB 2.860 35.467 32.500 0.179 0.000 1.198 167 K HN 0.125 nan 8.250 nan 0.000 0.464 168 P HA -0.180 nan 4.420 nan 0.000 0.214 168 P C -0.780 176.506 177.300 -0.023 0.000 1.169 168 P CA 1.496 64.248 63.100 -0.580 0.000 0.908 168 P CB 0.094 30.826 31.700 -1.613 0.000 0.791 169 W N -1.987 119.396 121.300 0.138 0.000 3.153 169 W HA 0.597 5.258 4.660 0.003 0.000 0.316 169 W C -1.683 175.078 176.519 0.403 0.000 1.255 169 W CA -1.266 56.241 57.345 0.270 0.000 1.192 169 W CB 0.153 29.697 29.460 0.140 0.000 1.400 169 W HN -0.172 nan 8.180 nan 0.000 0.568 170 I N -0.530 120.299 120.570 0.433 0.000 3.108 170 I HA 0.739 4.910 4.170 0.001 0.000 0.312 170 I C -0.775 175.521 176.117 0.299 0.000 1.095 170 I CA -1.788 59.664 61.300 0.255 0.000 1.000 170 I CB 1.879 39.792 38.000 -0.145 0.000 1.229 170 I HN 0.496 nan 8.210 nan 0.000 0.454 171 L N 2.291 123.635 121.223 0.202 0.000 2.395 171 L HA 0.299 4.640 4.340 0.001 0.000 0.269 171 L C 0.175 177.048 176.870 0.005 0.000 1.133 171 L CA -0.406 54.507 54.840 0.121 0.000 0.812 171 L CB 0.097 42.185 42.059 0.049 0.000 1.125 171 L HN 0.557 nan 8.230 nan 0.000 0.452 172 N N 2.493 121.160 118.700 -0.056 0.000 2.402 172 N HA 0.212 4.952 4.740 0.001 0.000 0.259 172 N C -0.595 174.836 175.510 -0.131 0.000 1.167 172 N CA -0.013 52.988 53.050 -0.081 0.000 0.949 172 N CB 0.825 39.260 38.487 -0.087 0.000 1.212 172 N HN 0.388 nan 8.380 nan 0.000 0.493 173 V N -0.604 119.264 119.914 -0.075 0.000 3.019 173 V HA 0.470 4.591 4.120 0.001 0.000 0.317 173 V C 0.407 176.487 176.094 -0.023 0.000 1.094 173 V CA -1.205 61.058 62.300 -0.061 0.000 1.000 173 V CB 1.938 33.757 31.823 -0.006 0.000 1.060 173 V HN 0.288 nan 8.190 nan 0.000 0.443 174 D N 2.458 122.854 120.400 -0.008 0.000 2.493 174 D HA 0.175 4.815 4.640 0.001 0.000 0.240 174 D C -1.630 174.678 176.300 0.014 0.000 1.142 174 D CA -1.050 52.953 54.000 0.005 0.000 0.872 174 D CB 1.960 42.770 40.800 0.016 0.000 1.173 174 D HN 0.453 nan 8.370 nan 0.000 0.467 175 P HA -0.105 nan 4.420 nan 0.000 0.218 175 P C 1.018 178.322 177.300 0.007 0.000 1.149 175 P CA 0.665 63.770 63.100 0.009 0.000 0.817 175 P CB 0.354 32.057 31.700 0.005 0.000 0.785 176 E N 0.213 120.420 120.200 0.011 0.000 2.187 176 E HA -0.202 4.148 4.350 0.001 0.000 0.199 176 E C 1.281 177.898 176.600 0.030 0.000 1.004 176 E CA 1.390 57.800 56.400 0.017 0.000 0.813 176 E CB -0.381 29.331 29.700 0.019 0.000 0.736 176 E HN 0.255 nan 8.360 nan 0.000 0.468 177 K N -0.791 119.632 120.400 0.038 0.000 2.374 177 K HA 0.157 4.477 4.320 0.001 0.000 0.196 177 K C 1.615 178.262 176.600 0.079 0.000 1.023 177 K CA 0.505 56.828 56.287 0.060 0.000 1.103 177 K CB 0.058 32.592 32.500 0.058 0.000 0.848 177 K HN 0.129 nan 8.250 nan 0.000 0.528 178 G N 0.324 109.154 108.800 0.049 0.000 2.550 178 G HA2 -0.270 3.690 3.960 0.001 0.000 0.222 178 G HA3 -0.270 3.690 3.960 0.001 0.000 0.222 178 G C 1.229 176.172 174.900 0.072 0.000 1.113 178 G CA 1.365 46.489 45.100 0.040 0.000 0.748 178 G HN 0.326 nan 8.290 nan 0.000 0.585 179 S N 0.274 116.027 115.700 0.087 0.000 2.539 179 S HA 0.191 4.662 4.470 0.001 0.000 0.221 179 S C -0.160 174.763 174.600 0.539 0.000 0.987 179 S CA -0.542 57.794 58.200 0.227 0.000 0.929 179 S CB 0.382 63.538 63.200 -0.072 0.000 0.832 179 S HN 0.319 nan 8.310 nan 0.000 0.492 180 D N 2.432 123.020 120.400 0.313 0.000 2.400 180 D HA 0.287 4.928 4.640 0.001 0.000 0.238 180 D C 0.209 176.644 176.300 0.225 0.000 1.157 180 D CA 0.145 54.286 54.000 0.236 0.000 0.889 180 D CB 0.500 41.387 40.800 0.146 0.000 1.199 180 D HN 0.384 nan 8.370 nan 0.000 0.436 181 I N -2.172 118.454 120.570 0.092 0.000 2.646 181 I HA 0.598 4.769 4.170 0.001 0.000 0.299 181 I C -0.946 175.136 176.117 -0.058 0.000 1.036 181 I CA -1.028 60.240 61.300 -0.053 0.000 1.074 181 I CB 1.752 39.544 38.000 -0.347 0.000 1.258 181 I HN 0.130 nan 8.210 nan 0.000 0.430 182 I N 5.473 125.997 120.570 -0.077 0.000 2.465 182 I HA 0.456 4.626 4.170 0.001 0.000 0.291 182 I C -0.630 175.444 176.117 -0.073 0.000 1.014 182 I CA -0.590 60.625 61.300 -0.141 0.000 1.093 182 I CB 2.177 40.020 38.000 -0.263 0.000 1.267 182 I HN 0.464 nan 8.210 nan 0.000 0.431 183 I N 4.927 125.443 120.570 -0.090 0.000 2.355 183 I HA 0.362 4.532 4.170 0.001 0.000 0.288 183 I C 0.623 176.769 176.117 0.049 0.000 0.999 183 I CA -0.458 60.841 61.300 -0.002 0.000 1.163 183 I CB 1.584 39.557 38.000 -0.045 0.000 1.316 183 I HN 0.649 nan 8.210 nan 0.000 0.454 184 G N 3.782 112.704 108.800 0.204 0.000 2.333 184 G HA2 0.475 4.436 3.960 0.001 0.000 0.290 184 G HA3 0.475 4.436 3.960 0.001 0.000 0.290 184 G C -0.405 174.688 174.900 0.322 0.000 1.150 184 G CA 0.027 45.293 45.100 0.277 0.000 0.895 184 G HN 0.531 nan 8.290 nan 0.000 0.444 185 T N 0.251 114.914 114.554 0.182 0.000 2.787 185 T HA 0.862 5.213 4.350 0.001 0.000 0.297 185 T C 0.264 174.623 174.700 -0.569 0.000 1.221 185 T CA 0.855 62.828 62.100 -0.212 0.000 1.006 185 T CB 1.459 70.235 68.868 -0.152 0.000 1.328 185 T HN 1.944 nan 8.240 nan 0.000 0.509 186 G N 0.489 108.715 108.800 -0.956 0.000 2.260 186 G HA2 0.550 4.510 3.960 0.001 0.000 0.250 186 G HA3 0.550 4.510 3.960 0.001 0.000 0.250 186 G C -1.135 173.295 174.900 -0.783 0.000 1.340 186 G CA 0.027 44.744 45.100 -0.639 0.000 1.056 186 G HN 1.536 nan 8.290 nan 0.000 0.471 187 A N -1.708 120.901 122.820 -0.352 0.000 2.594 187 A HA 0.950 5.271 4.320 0.001 0.000 0.291 187 A C -0.557 176.929 177.584 -0.162 0.000 1.105 187 A CA 0.377 52.258 52.037 -0.260 0.000 0.694 187 A CB 1.714 20.548 19.000 -0.277 0.000 1.291 187 A HN 1.553 nan 8.150 nan 0.000 0.410 188 T N 1.382 115.690 114.554 -0.410 0.000 2.848 188 T HA 0.446 4.796 4.350 0.001 0.000 0.285 188 T C -0.326 174.203 174.700 -0.284 0.000 0.995 188 T CA -0.488 61.424 62.100 -0.313 0.000 0.970 188 T CB 1.061 69.772 68.868 -0.262 0.000 0.976 188 T HN 0.601 nan 8.240 nan 0.000 0.441 189 R N 2.434 122.838 120.500 -0.159 0.000 2.491 189 R HA 0.250 4.591 4.340 0.001 0.000 0.283 189 R C 0.742 177.032 176.300 -0.018 0.000 1.072 189 R CA -0.583 55.461 56.100 -0.093 0.000 1.048 189 R CB 0.513 30.762 30.300 -0.086 0.000 0.983 189 R HN 0.445 nan 8.270 nan 0.000 0.450 190 I N 1.706 122.292 120.570 0.027 0.000 2.480 190 I HA -0.083 4.087 4.170 0.001 0.000 0.251 190 I C 0.739 176.860 176.117 0.006 0.000 1.124 190 I CA 1.232 62.563 61.300 0.051 0.000 1.444 190 I CB -0.958 37.089 38.000 0.078 0.000 1.098 190 I HN 0.711 nan 8.210 nan 0.000 0.428 191 D N -2.898 117.497 120.400 -0.008 0.000 3.057 191 D HA 0.133 4.774 4.640 0.001 0.000 0.328 191 D C 0.553 176.838 176.300 -0.025 0.000 1.317 191 D CA -0.584 53.405 54.000 -0.019 0.000 0.973 191 D CB -0.058 40.730 40.800 -0.020 0.000 1.424 191 D HN -0.355 nan 8.370 nan 0.000 0.569 192 N N -1.053 117.633 118.700 -0.024 0.000 2.289 192 N HA -0.052 4.689 4.740 0.001 0.000 0.184 192 N C 1.313 176.807 175.510 -0.027 0.000 1.016 192 N CA 0.906 53.941 53.050 -0.026 0.000 0.872 192 N CB 0.076 38.551 38.487 -0.020 0.000 0.973 192 N HN 0.312 nan 8.380 nan 0.000 0.433 193 V N -0.238 119.662 119.914 -0.022 0.000 3.013 193 V HA 0.122 4.243 4.120 0.001 0.000 0.238 193 V C 0.384 176.467 176.094 -0.018 0.000 1.161 193 V CA 0.158 62.447 62.300 -0.018 0.000 1.170 193 V CB 0.157 31.973 31.823 -0.011 0.000 0.917 193 V HN 0.167 nan 8.190 nan 0.000 0.478 194 N N 1.784 120.476 118.700 -0.013 0.000 2.509 194 N HA 0.643 5.383 4.740 0.001 0.000 0.287 194 N C -0.788 174.723 175.510 0.002 0.000 1.121 194 N CA -0.090 52.959 53.050 -0.002 0.000 0.977 194 N CB 2.323 40.816 38.487 0.009 0.000 1.167 194 N HN 0.276 nan 8.380 nan 0.000 0.476 195 L N -1.768 119.463 121.223 0.014 0.000 2.630 195 L HA 0.785 5.125 4.340 0.001 0.000 0.258 195 L C -1.118 175.816 176.870 0.106 0.000 1.072 195 L CA -1.169 53.671 54.840 0.000 0.000 0.885 195 L CB 1.158 43.150 42.059 -0.112 0.000 1.502 195 L HN 0.439 nan 8.230 nan 0.000 0.406 196 F N -1.691 118.287 119.950 0.047 0.000 2.588 196 F HA 0.927 5.455 4.527 0.001 0.000 0.314 196 F C -0.689 175.201 175.800 0.150 0.000 1.069 196 F CA -1.160 56.886 58.000 0.076 0.000 0.931 196 F CB 1.170 40.224 39.000 0.090 0.000 1.260 196 F HN 0.705 nan 8.300 nan 0.000 0.465 197 C N 2.352 121.762 119.300 0.183 0.000 2.358 197 C HA 0.835 5.296 4.460 0.001 0.000 0.354 197 C C -0.425 174.744 174.990 0.299 0.000 1.183 197 C CA -0.696 58.364 59.018 0.070 0.000 2.150 197 C CB 0.744 28.543 27.740 0.098 0.000 2.361 197 C HN 0.807 nan 8.230 nan 0.000 0.535 198 F N -0.452 119.593 119.950 0.157 0.000 2.613 198 F HA 0.863 5.391 4.527 0.001 0.000 0.314 198 F C -0.422 175.456 175.800 0.130 0.000 1.075 198 F CA -1.195 56.932 58.000 0.212 0.000 0.945 198 F CB 1.226 40.370 39.000 0.240 0.000 1.310 198 F HN 0.724 nan 8.300 nan 0.000 0.467 199 A N 3.628 126.625 122.820 0.294 0.000 2.456 199 A HA 0.745 5.066 4.320 0.001 0.000 0.288 199 A C -1.435 176.286 177.584 0.229 0.000 1.042 199 A CA -0.631 51.514 52.037 0.180 0.000 0.738 199 A CB 1.201 20.230 19.000 0.048 0.000 1.266 199 A HN 0.834 nan 8.150 nan 0.000 0.407 200 M N 2.602 122.344 119.600 0.236 0.000 2.326 200 M HA 0.420 4.900 4.480 0.001 0.000 0.306 200 M C -0.996 175.320 176.300 0.027 0.000 1.054 200 M CA -0.840 54.532 55.300 0.119 0.000 0.922 200 M CB 2.206 34.878 32.600 0.120 0.000 1.632 200 M HN 0.359 nan 8.290 nan 0.000 0.436 201 V N 3.789 123.636 119.914 -0.112 0.000 2.383 201 V HA 0.454 4.575 4.120 0.001 0.000 0.275 201 V C -0.759 175.142 176.094 -0.323 0.000 1.036 201 V CA -0.160 62.023 62.300 -0.196 0.000 0.889 201 V CB 0.699 32.321 31.823 -0.336 0.000 0.985 201 V HN 0.588 nan 8.190 nan 0.000 0.459 202 F N 3.022 122.887 119.950 -0.141 0.000 2.538 202 F HA 0.549 5.076 4.527 0.001 0.000 0.325 202 F C 0.624 176.366 175.800 -0.097 0.000 1.066 202 F CA -0.907 57.036 58.000 -0.095 0.000 0.946 202 F CB 1.686 40.622 39.000 -0.107 0.000 1.199 202 F HN 0.288 nan 8.300 nan 0.000 0.473 203 K N 1.407 121.926 120.400 0.197 0.000 2.168 203 K HA 0.189 4.509 4.320 0.001 0.000 0.258 203 K C 0.851 177.557 176.600 0.177 0.000 1.010 203 K CA -0.599 55.822 56.287 0.224 0.000 0.929 203 K CB 0.871 33.545 32.500 0.290 0.000 0.998 203 K HN 0.604 nan 8.250 nan 0.000 0.479 204 K N 1.251 121.743 120.400 0.154 0.000 2.211 204 K HA -0.176 4.144 4.320 0.001 0.000 0.204 204 K C 1.046 177.698 176.600 0.086 0.000 1.047 204 K CA 1.839 58.187 56.287 0.103 0.000 0.935 204 K CB -0.058 32.505 32.500 0.104 0.000 0.728 204 K HN 0.621 nan 8.250 nan 0.000 0.452 205 D N -0.962 119.494 120.400 0.094 0.000 2.363 205 D HA -0.030 4.611 4.640 0.001 0.000 0.226 205 D C 1.010 177.342 176.300 0.053 0.000 1.020 205 D CA 0.906 54.942 54.000 0.061 0.000 0.892 205 D CB 0.103 40.926 40.800 0.038 0.000 0.900 205 D HN 0.258 nan 8.370 nan 0.000 0.531 206 G N -0.221 108.612 108.800 0.054 0.000 2.159 206 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 206 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 206 G C 0.359 175.274 174.900 0.026 0.000 0.986 206 G CA 0.238 45.327 45.100 -0.019 0.000 0.651 206 G HN 0.767 nan 8.290 nan 0.000 0.523 207 T N -1.188 113.421 114.554 0.092 0.000 2.817 207 T HA 0.636 4.987 4.350 0.001 0.000 0.293 207 T C 0.588 175.339 174.700 0.085 0.000 0.964 207 T CA -0.356 61.772 62.100 0.047 0.000 1.085 207 T CB 1.848 70.822 68.868 0.176 0.000 0.921 207 T HN 0.453 nan 8.240 nan 0.000 0.502 208 M N 4.350 123.896 119.600 -0.090 0.000 2.162 208 M HA 0.272 4.752 4.480 0.001 0.000 0.356 208 M C 0.002 176.207 176.300 -0.159 0.000 1.303 208 M CA -0.468 54.547 55.300 -0.475 0.000 1.116 208 M CB 0.337 32.722 32.600 -0.358 0.000 1.632 208 M HN 0.787 nan 8.290 nan 0.000 0.469 209 L N 4.771 125.918 121.223 -0.127 0.000 2.253 209 L HA 0.208 4.548 4.340 0.001 0.000 0.205 209 L C -0.405 176.506 176.870 0.069 0.000 1.078 209 L CA 0.415 55.319 54.840 0.107 0.000 0.805 209 L CB 0.202 42.417 42.059 0.259 0.000 0.963 209 L HN 0.667 nan 8.230 nan 0.000 0.459 210 W N 0.357 121.609 121.300 -0.081 0.000 3.372 210 W HA 0.327 4.987 4.660 0.001 0.000 0.315 210 W C -1.009 175.503 176.519 -0.012 0.000 1.223 210 W CA -0.725 56.623 57.345 0.005 0.000 1.202 210 W CB 1.094 30.584 29.460 0.050 0.000 1.367 210 W HN -0.095 nan 8.180 nan 0.000 0.531 211 N N 1.597 120.462 118.700 0.275 0.000 2.287 211 N HA 0.504 5.244 4.740 0.001 0.000 0.289 211 N C -1.320 174.385 175.510 0.325 0.000 1.066 211 N CA -0.724 52.489 53.050 0.272 0.000 0.841 211 N CB 2.836 41.492 38.487 0.282 0.000 1.599 211 N HN 0.299 nan 8.380 nan 0.000 0.476 212 E N 1.701 122.083 120.200 0.303 0.000 2.340 212 E HA 0.509 4.860 4.350 0.001 0.000 0.273 212 E C -0.463 176.322 176.600 0.309 0.000 0.891 212 E CA -0.602 55.966 56.400 0.280 0.000 0.757 212 E CB 2.780 32.616 29.700 0.227 0.000 1.231 212 E HN 0.702 nan 8.360 nan 0.000 0.439 213 I N -1.572 119.170 120.570 0.286 0.000 2.545 213 I HA 0.543 4.714 4.170 0.001 0.000 0.292 213 I C 0.371 176.646 176.117 0.263 0.000 1.040 213 I CA -0.930 60.571 61.300 0.335 0.000 1.068 213 I CB 2.049 40.217 38.000 0.280 0.000 1.251 213 I HN 0.377 nan 8.210 nan 0.000 0.424 214 S N 4.372 120.261 115.700 0.315 0.000 2.608 214 S HA 0.546 5.017 4.470 0.001 0.000 0.261 214 S C -2.311 172.385 174.600 0.160 0.000 1.314 214 S CA -0.763 57.588 58.200 0.251 0.000 0.992 214 S CB 0.109 63.466 63.200 0.263 0.000 0.935 214 S HN 0.600 nan 8.310 nan 0.000 0.564 215 P HA 0.222 nan 4.420 nan 0.000 0.271 215 P C -0.409 176.884 177.300 -0.012 0.000 1.233 215 P CA -0.372 62.726 63.100 -0.002 0.000 0.789 215 P CB 0.138 31.806 31.700 -0.054 0.000 0.951 216 I N 0.555 121.129 120.570 0.008 0.000 2.618 216 I HA 0.129 4.300 4.170 0.001 0.000 0.284 216 I C 0.693 176.766 176.117 -0.073 0.000 1.146 216 I CA 0.387 61.707 61.300 0.034 0.000 1.425 216 I CB 0.089 38.116 38.000 0.046 0.000 1.383 216 I HN 0.113 nan 8.210 nan 0.000 0.562 217 V N 1.675 121.536 119.914 -0.087 0.000 3.167 217 V HA 0.682 4.803 4.120 0.001 0.000 0.310 217 V C -0.043 176.021 176.094 -0.051 0.000 1.207 217 V CA -0.802 61.409 62.300 -0.149 0.000 1.059 217 V CB 1.583 33.190 31.823 -0.360 0.000 1.079 217 V HN 0.744 nan 8.190 nan 0.000 0.446 218 T N -1.516 113.022 114.554 -0.027 0.000 2.874 218 T HA 0.358 4.708 4.350 0.001 0.000 0.281 218 T C 1.105 175.821 174.700 0.026 0.000 0.994 218 T CA 0.381 62.482 62.100 0.001 0.000 1.015 218 T CB 1.147 70.021 68.868 0.010 0.000 1.028 218 T HN 0.820 nan 8.240 nan 0.000 0.523 219 S N 1.080 116.791 115.700 0.017 0.000 2.383 219 S HA -0.164 4.307 4.470 0.001 0.000 0.229 219 S C 2.376 177.027 174.600 0.084 0.000 1.030 219 S CA 1.582 59.800 58.200 0.029 0.000 1.002 219 S CB -0.841 62.353 63.200 -0.011 0.000 0.829 219 S HN 0.971 nan 8.310 nan 0.000 0.467 220 S N 1.486 117.225 115.700 0.065 0.000 2.440 220 S HA -0.139 4.332 4.470 0.001 0.000 0.240 220 S C 1.200 175.862 174.600 0.105 0.000 1.014 220 S CA 1.070 59.314 58.200 0.073 0.000 0.980 220 S CB -0.377 62.855 63.200 0.052 0.000 0.775 220 S HN 0.640 nan 8.310 nan 0.000 0.499 221 E N -0.736 119.544 120.200 0.134 0.000 2.498 221 E HA 0.137 4.487 4.350 0.001 0.000 0.203 221 E C 1.026 177.774 176.600 0.247 0.000 1.013 221 E CA -0.180 56.337 56.400 0.195 0.000 0.927 221 E CB -0.089 29.741 29.700 0.216 0.000 1.012 221 E HN 0.632 nan 8.360 nan 0.000 0.482 222 Y N 1.846 122.187 120.300 0.069 0.000 2.081 222 Y HA -0.273 4.278 4.550 0.001 0.000 0.280 222 Y C 1.682 177.615 175.900 0.055 0.000 1.163 222 Y CA 1.668 59.794 58.100 0.043 0.000 1.135 222 Y CB -0.353 38.100 38.460 -0.011 0.000 0.970 222 Y HN -0.008 nan 8.280 nan 0.000 0.498 223 L N -0.865 120.205 121.223 -0.254 0.000 2.093 223 L HA -0.204 4.137 4.340 0.001 0.000 0.208 223 L C 2.334 179.061 176.870 -0.238 0.000 1.085 223 L CA 1.652 56.242 54.840 -0.417 0.000 0.755 223 L CB -0.983 40.940 42.059 -0.227 0.000 0.904 223 L HN 0.233 nan 8.230 nan 0.000 0.435 224 T N -1.011 113.480 114.554 -0.106 0.000 2.652 224 T HA -0.242 4.109 4.350 0.001 0.000 0.267 224 T C 1.659 176.240 174.700 -0.198 0.000 1.039 224 T CA 1.727 63.747 62.100 -0.134 0.000 1.153 224 T CB -0.364 68.454 68.868 -0.084 0.000 0.863 224 T HN 0.246 nan 8.240 nan 0.000 0.428 225 Y N 0.322 120.570 120.300 -0.087 0.000 2.457 225 Y HA 0.190 4.740 4.550 0.001 0.000 0.292 225 Y C 1.967 177.805 175.900 -0.102 0.000 1.125 225 Y CA -0.148 57.920 58.100 -0.053 0.000 1.254 225 Y CB -0.294 38.176 38.460 0.018 0.000 1.012 225 Y HN 0.093 nan 8.280 nan 0.000 0.555 226 L N 0.934 122.093 121.223 -0.106 0.000 1.994 226 L HA -0.195 4.146 4.340 0.001 0.000 0.208 226 L C 2.431 179.195 176.870 -0.178 0.000 1.071 226 L CA 1.951 56.662 54.840 -0.215 0.000 0.745 226 L CB -0.789 40.961 42.059 -0.515 0.000 0.892 226 L HN 0.105 nan 8.230 nan 0.000 0.431 227 K N -0.619 119.664 120.400 -0.195 0.000 2.020 227 K HA -0.229 4.091 4.320 0.001 0.000 0.212 227 K C 2.182 178.685 176.600 -0.163 0.000 1.050 227 K CA 2.171 58.354 56.287 -0.173 0.000 0.929 227 K CB -0.386 32.014 32.500 -0.166 0.000 0.714 227 K HN 0.614 nan 8.250 nan 0.000 0.443 228 S N -0.235 115.368 115.700 -0.161 0.000 2.383 228 S HA -0.141 4.330 4.470 0.001 0.000 0.229 228 S C 1.962 176.502 174.600 -0.100 0.000 1.030 228 S CA 1.831 59.944 58.200 -0.146 0.000 1.002 228 S CB -0.835 62.249 63.200 -0.194 0.000 0.829 228 S HN 0.403 nan 8.310 nan 0.000 0.467 229 T N 2.768 117.297 114.554 -0.042 0.000 2.737 229 T HA 0.128 4.478 4.350 0.001 0.000 0.265 229 T C 1.775 176.440 174.700 -0.057 0.000 1.038 229 T CA 1.471 63.576 62.100 0.008 0.000 1.144 229 T CB -0.499 68.416 68.868 0.079 0.000 0.866 229 T HN 0.408 nan 8.240 nan 0.000 0.434 230 I N 0.908 121.413 120.570 -0.108 0.000 2.127 230 I HA -0.210 3.960 4.170 0.001 0.000 0.241 230 I C 2.605 178.580 176.117 -0.237 0.000 1.075 230 I CA 1.422 62.636 61.300 -0.143 0.000 1.334 230 I CB -0.341 37.569 38.000 -0.149 0.000 1.040 230 I HN 0.173 nan 8.210 nan 0.000 0.405 231 K N 0.779 120.986 120.400 -0.321 0.000 2.044 231 K HA -0.283 4.038 4.320 0.001 0.000 0.210 231 K C 2.187 178.185 176.600 -1.004 0.000 1.049 231 K CA 1.708 57.617 56.287 -0.630 0.000 0.927 231 K CB -0.288 31.886 32.500 -0.543 0.000 0.713 231 K HN 0.259 nan 8.250 nan 0.000 0.443 232 K N 1.185 121.269 120.400 -0.527 0.000 2.009 232 K HA -0.168 4.152 4.320 0.001 0.000 0.210 232 K C 2.107 178.634 176.600 -0.120 0.000 1.049 232 K CA 1.456 57.605 56.287 -0.231 0.000 0.929 232 K CB -0.267 32.228 32.500 -0.007 0.000 0.714 232 K HN -0.008 nan 8.250 nan 0.000 0.440 233 V N 0.737 120.605 119.914 -0.077 0.000 2.343 233 V HA -0.203 3.917 4.120 0.001 0.000 0.247 233 V C 2.170 178.194 176.094 -0.116 0.000 1.051 233 V CA 1.755 64.058 62.300 0.005 0.000 1.036 233 V CB 0.028 31.896 31.823 0.075 0.000 0.654 233 V HN 0.268 nan 8.190 nan 0.000 0.451 234 V N -0.523 119.285 119.914 -0.177 0.000 2.343 234 V HA -0.237 3.884 4.120 0.001 0.000 0.247 234 V C 2.276 178.340 176.094 -0.050 0.000 1.051 234 V CA 2.114 64.344 62.300 -0.116 0.000 1.036 234 V CB -0.976 30.763 31.823 -0.140 0.000 0.654 234 V HN 0.577 nan 8.190 nan 0.000 0.451 235 Y N 1.635 121.849 120.300 -0.143 0.000 2.097 235 Y HA -0.150 4.400 4.550 0.001 0.000 0.282 235 Y C 2.640 178.328 175.900 -0.353 0.000 1.152 235 Y CA 1.059 59.048 58.100 -0.186 0.000 1.136 235 Y CB -1.666 36.720 38.460 -0.124 0.000 0.975 235 Y HN 0.248 nan 8.280 nan 0.000 0.498 236 G N -0.285 108.321 108.800 -0.323 0.000 2.553 236 G HA2 -0.361 3.600 3.960 0.001 0.000 0.218 236 G HA3 -0.361 3.600 3.960 0.001 0.000 0.218 236 G C 1.744 175.669 174.900 -1.627 0.000 1.195 236 G CA 1.178 45.601 45.100 -1.128 0.000 0.779 236 G HN 0.407 nan 8.290 nan 0.000 0.577 237 F N 1.827 120.855 119.950 -1.536 0.000 2.095 237 F HA -0.062 4.466 4.527 0.001 0.000 0.298 237 F C 2.561 178.045 175.800 -0.525 0.000 1.104 237 F CA 2.078 59.420 58.000 -1.096 0.000 1.232 237 F CB -0.027 38.576 39.000 -0.661 0.000 0.987 237 F HN -0.045 nan 8.300 nan 0.000 0.475 238 K N 0.698 120.765 120.400 -0.556 0.000 2.148 238 K HA -0.153 4.167 4.320 0.001 0.000 0.204 238 K C 2.144 178.548 176.600 -0.326 0.000 1.050 238 K CA 1.134 57.146 56.287 -0.459 0.000 0.942 238 K CB -0.545 31.854 32.500 -0.169 0.000 0.724 238 K HN 0.356 nan 8.250 nan 0.000 0.446 239 K N 1.158 121.388 120.400 -0.283 0.000 2.097 239 K HA -0.103 4.218 4.320 0.001 0.000 0.206 239 K C 2.041 178.557 176.600 -0.140 0.000 1.049 239 K CA 1.681 57.860 56.287 -0.180 0.000 0.933 239 K CB 0.077 32.491 32.500 -0.143 0.000 0.717 239 K HN 0.163 nan 8.250 nan 0.000 0.442 240 S N -0.299 115.297 115.700 -0.173 0.000 2.501 240 S HA 0.053 4.523 4.470 0.001 0.000 0.220 240 S C 0.568 175.132 174.600 -0.060 0.000 0.997 240 S CA -0.004 58.189 58.200 -0.013 0.000 0.919 240 S CB 0.128 63.470 63.200 0.237 0.000 0.778 240 S HN 0.192 nan 8.310 nan 0.000 0.523 241 N N 2.317 120.861 118.700 -0.260 0.000 2.813 241 N HA 0.245 4.986 4.740 0.001 0.000 0.282 241 N C -2.446 172.963 175.510 -0.169 0.000 1.748 241 N CA -1.033 51.900 53.050 -0.194 0.000 0.860 241 N CB 1.719 39.992 38.487 -0.356 0.000 1.204 241 N HN 0.347 nan 8.380 nan 0.000 0.490 242 P HA -0.017 nan 4.420 nan 0.000 0.223 242 P C 0.167 177.468 177.300 0.001 0.000 1.151 242 P CA 1.086 64.147 63.100 -0.065 0.000 0.787 242 P CB 0.549 32.224 31.700 -0.043 0.000 0.788 243 D N -2.364 118.062 120.400 0.044 0.000 2.369 243 D HA -0.001 4.639 4.640 0.001 0.000 0.211 243 D C 0.111 176.497 176.300 0.143 0.000 1.077 243 D CA -0.081 53.960 54.000 0.069 0.000 0.842 243 D CB -0.296 40.529 40.800 0.042 0.000 0.947 243 D HN 0.187 nan 8.370 nan 0.000 0.509 244 W N 3.322 124.597 121.300 -0.041 0.000 2.481 244 W HA 0.150 4.810 4.660 0.001 0.000 0.320 244 W C -0.608 175.950 176.519 0.065 0.000 1.209 244 W CA -0.515 56.845 57.345 0.025 0.000 1.400 244 W CB 0.040 29.514 29.460 0.024 0.000 1.361 244 W HN -0.158 nan 8.180 nan 0.000 0.456 245 D N 4.582 125.232 120.400 0.416 0.000 2.317 245 D HA 0.079 4.719 4.640 0.001 0.000 0.252 245 D C -0.202 176.338 176.300 0.401 0.000 1.174 245 D CA 0.008 54.195 54.000 0.311 0.000 0.866 245 D CB 1.816 42.725 40.800 0.183 0.000 1.127 245 D HN -0.028 nan 8.370 nan 0.000 0.467 246 V N 4.197 124.294 119.914 0.304 0.000 2.322 246 V HA 0.026 4.147 4.120 0.001 0.000 0.258 246 V C 1.289 177.497 176.094 0.191 0.000 1.074 246 V CA -0.121 62.333 62.300 0.256 0.000 0.909 246 V CB 0.771 32.693 31.823 0.165 0.000 1.090 246 V HN 0.418 nan 8.190 nan 0.000 0.486 247 E N 2.983 123.301 120.200 0.196 0.000 2.364 247 E HA 0.168 4.519 4.350 0.001 0.000 0.196 247 E C 0.230 176.930 176.600 0.165 0.000 0.990 247 E CA 0.334 56.831 56.400 0.160 0.000 0.886 247 E CB 0.702 30.485 29.700 0.139 0.000 0.866 247 E HN 0.563 nan 8.360 nan 0.000 0.493 248 K N 0.814 121.317 120.400 0.173 0.000 2.565 248 K HA 0.401 4.721 4.320 0.001 0.000 0.249 248 K C -1.311 175.388 176.600 0.164 0.000 0.958 248 K CA -0.695 55.699 56.287 0.177 0.000 0.806 248 K CB 2.361 34.950 32.500 0.148 0.000 1.194 248 K HN -0.131 nan 8.250 nan 0.000 0.434 249 L N 1.392 122.729 121.223 0.189 0.000 2.410 249 L HA 0.541 4.881 4.340 0.001 0.000 0.270 249 L C -1.274 175.695 176.870 0.164 0.000 0.983 249 L CA 0.123 55.044 54.840 0.136 0.000 0.822 249 L CB 2.382 44.509 42.059 0.115 0.000 1.285 249 L HN 0.542 nan 8.230 nan 0.000 0.409 250 T N 5.361 119.964 114.554 0.081 0.000 2.841 250 T HA 0.655 5.006 4.350 0.001 0.000 0.283 250 T C -0.967 173.733 174.700 0.001 0.000 1.000 250 T CA -0.359 61.791 62.100 0.084 0.000 0.977 250 T CB 1.415 70.324 68.868 0.069 0.000 0.979 250 T HN 0.338 nan 8.240 nan 0.000 0.446 251 L N 3.033 124.303 121.223 0.078 0.000 2.307 251 L HA 0.401 4.742 4.340 0.001 0.000 0.284 251 L C -0.065 176.932 176.870 0.211 0.000 1.023 251 L CA -0.306 54.575 54.840 0.068 0.000 0.810 251 L CB 0.888 42.986 42.059 0.066 0.000 1.231 251 L HN 0.705 nan 8.230 nan 0.000 0.423 252 H N 2.966 122.066 119.070 0.049 0.000 2.638 252 H HA 0.480 5.036 4.556 0.001 0.000 0.303 252 H C -0.911 174.451 175.328 0.057 0.000 1.034 252 H CA -0.926 55.149 56.048 0.044 0.000 1.225 252 H CB 1.353 31.117 29.762 0.003 0.000 1.394 252 H HN 0.270 nan 8.280 nan 0.000 0.477 253 V N 3.678 123.686 119.914 0.157 0.000 2.439 253 V HA 0.333 4.454 4.120 0.001 0.000 0.282 253 V C 0.241 176.331 176.094 -0.005 0.000 1.039 253 V CA -0.356 61.969 62.300 0.041 0.000 0.913 253 V CB 1.156 32.961 31.823 -0.030 0.000 0.983 253 V HN 0.883 nan 8.190 nan 0.000 0.460 254 S N 2.591 118.322 115.700 0.051 0.000 2.688 254 S HA 0.985 5.456 4.470 0.001 0.000 0.275 254 S C -0.323 174.347 174.600 0.116 0.000 1.175 254 S CA -0.202 58.034 58.200 0.059 0.000 0.818 254 S CB 1.810 65.066 63.200 0.094 0.000 1.157 254 S HN 2.333 nan 8.310 nan 0.000 0.482 255 G N 0.333 109.164 108.800 0.052 0.000 2.674 255 G HA2 0.050 4.011 3.960 0.001 0.000 0.686 255 G HA3 0.050 4.011 3.960 0.001 0.000 0.686 255 G C -1.053 173.807 174.900 -0.067 0.000 1.195 255 G CA -0.784 44.336 45.100 0.032 0.000 0.776 255 G HN 0.788 nan 8.290 nan 0.000 0.654 256 K N 1.412 121.765 120.400 -0.078 0.000 2.294 256 K HA 0.303 4.623 4.320 0.001 0.000 0.288 256 K C 1.006 177.504 176.600 -0.170 0.000 1.072 256 K CA 0.201 56.426 56.287 -0.104 0.000 0.960 256 K CB 0.001 32.455 32.500 -0.077 0.000 1.043 256 K HN 0.733 nan 8.250 nan 0.000 0.455 257 R N 2.596 122.964 120.500 -0.220 0.000 2.781 257 R HA 0.477 4.818 4.340 0.001 0.000 0.269 257 R C -3.050 173.039 176.300 -0.352 0.000 1.025 257 R CA -2.205 53.664 56.100 -0.385 0.000 0.914 257 R CB 0.266 30.236 30.300 -0.551 0.000 1.236 257 R HN 0.162 nan 8.270 nan 0.000 0.465 258 P HA 0.006 nan 4.420 nan 0.000 0.262 258 P C -0.887 176.336 177.300 -0.128 0.000 1.199 258 P CA -0.023 62.937 63.100 -0.232 0.000 0.763 258 P CB 0.380 31.971 31.700 -0.182 0.000 0.790 259 K N 4.574 124.934 120.400 -0.067 0.000 2.079 259 K HA 0.111 4.431 4.320 0.001 0.000 0.255 259 K C 0.099 176.712 176.600 0.021 0.000 1.114 259 K CA 0.622 56.897 56.287 -0.021 0.000 1.056 259 K CB -0.411 32.079 32.500 -0.017 0.000 1.176 259 K HN 0.566 nan 8.250 nan 0.000 0.353 260 M N 2.870 122.506 119.600 0.060 0.000 2.236 260 M HA 0.133 4.614 4.480 0.001 0.000 0.228 260 M C 0.820 177.180 176.300 0.099 0.000 0.906 260 M CA -0.274 55.078 55.300 0.088 0.000 0.761 260 M CB 0.998 33.683 32.600 0.141 0.000 1.439 260 M HN 0.260 nan 8.290 nan 0.000 0.394 261 K N 0.532 120.980 120.400 0.079 0.000 1.964 261 K HA -0.137 4.184 4.320 0.001 0.000 0.218 261 K C 0.956 177.599 176.600 0.072 0.000 1.043 261 K CA 1.792 58.135 56.287 0.094 0.000 0.966 261 K CB 0.076 32.611 32.500 0.058 0.000 0.739 261 K HN 0.519 nan 8.250 nan 0.000 0.443 262 D N -0.007 120.415 120.400 0.037 0.000 2.104 262 D HA -0.137 4.504 4.640 0.001 0.000 0.194 262 D C 1.969 178.282 176.300 0.022 0.000 0.994 262 D CA 1.491 55.502 54.000 0.018 0.000 0.830 262 D CB -0.868 39.936 40.800 0.007 0.000 0.959 262 D HN 0.446 nan 8.370 nan 0.000 0.452 263 G N 0.703 109.519 108.800 0.028 0.000 2.459 263 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 263 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 263 G C 1.458 176.364 174.900 0.010 0.000 1.183 263 G CA 0.961 46.072 45.100 0.018 0.000 0.776 263 G HN 0.361 nan 8.290 nan 0.000 0.552 264 E N -0.255 119.972 120.200 0.045 0.000 2.077 264 E HA -0.134 4.216 4.350 0.001 0.000 0.193 264 E C 2.552 179.169 176.600 0.029 0.000 0.989 264 E CA 1.529 57.950 56.400 0.035 0.000 0.800 264 E CB -0.139 29.643 29.700 0.138 0.000 0.746 264 E HN 0.386 nan 8.360 nan 0.000 0.452 265 T N 0.808 115.396 114.554 0.056 0.000 2.777 265 T HA -0.157 4.194 4.350 0.001 0.000 0.266 265 T C 1.773 176.476 174.700 0.005 0.000 1.040 265 T CA 1.505 63.629 62.100 0.039 0.000 1.141 265 T CB -0.178 68.699 68.868 0.015 0.000 0.868 265 T HN 0.175 nan 8.240 nan 0.000 0.444 266 K N 0.618 121.016 120.400 -0.004 0.000 2.044 266 K HA -0.127 4.194 4.320 0.001 0.000 0.210 266 K C 2.012 178.590 176.600 -0.037 0.000 1.049 266 K CA 1.386 57.663 56.287 -0.017 0.000 0.927 266 K CB -0.224 32.266 32.500 -0.017 0.000 0.713 266 K HN 0.119 nan 8.250 nan 0.000 0.443 267 I N 1.305 121.843 120.570 -0.054 0.000 2.315 267 I HA -0.188 3.983 4.170 0.001 0.000 0.248 267 I C 2.113 178.171 176.117 -0.097 0.000 1.117 267 I CA 1.152 62.400 61.300 -0.087 0.000 1.404 267 I CB -0.810 37.114 38.000 -0.127 0.000 1.071 267 I HN 0.277 nan 8.210 nan 0.000 0.419 268 L N -0.006 121.171 121.223 -0.078 0.000 2.072 268 L HA -0.194 4.147 4.340 0.001 0.000 0.205 268 L C 2.534 179.346 176.870 -0.097 0.000 1.079 268 L CA 1.111 55.902 54.840 -0.082 0.000 0.752 268 L CB -0.514 41.524 42.059 -0.035 0.000 0.906 268 L HN 0.177 nan 8.230 nan 0.000 0.436 269 K N 0.484 120.850 120.400 -0.057 0.000 2.032 269 K HA -0.220 4.100 4.320 0.001 0.000 0.209 269 K C 1.928 178.465 176.600 -0.105 0.000 1.048 269 K CA 1.652 57.904 56.287 -0.058 0.000 0.927 269 K CB 0.039 32.550 32.500 0.019 0.000 0.712 269 K HN 0.341 nan 8.250 nan 0.000 0.441 270 E N -0.515 119.636 120.200 -0.082 0.000 2.110 270 E HA -0.148 4.202 4.350 0.001 0.000 0.193 270 E C 1.972 178.508 176.600 -0.108 0.000 0.988 270 E CA 1.583 57.934 56.400 -0.082 0.000 0.804 270 E CB -0.081 29.576 29.700 -0.070 0.000 0.745 270 E HN 0.352 nan 8.360 nan 0.000 0.458 271 T N 1.100 115.577 114.554 -0.128 0.000 2.708 271 T HA -0.127 4.224 4.350 0.001 0.000 0.266 271 T C 2.159 176.757 174.700 -0.170 0.000 1.037 271 T CA 1.088 63.102 62.100 -0.143 0.000 1.146 271 T CB -0.224 68.552 68.868 -0.152 0.000 0.865 271 T HN -0.023 nan 8.240 nan 0.000 0.435 272 V N 1.673 121.446 119.914 -0.236 0.000 2.343 272 V HA -0.136 3.984 4.120 0.001 0.000 0.247 272 V C 2.695 178.645 176.094 -0.241 0.000 1.051 272 V CA 1.544 63.649 62.300 -0.325 0.000 1.036 272 V CB -0.494 30.924 31.823 -0.675 0.000 0.654 272 V HN 0.422 nan 8.190 nan 0.000 0.451 273 E N 0.050 120.134 120.200 -0.194 0.000 2.110 273 E HA -0.216 4.135 4.350 0.001 0.000 0.193 273 E C 2.206 178.765 176.600 -0.068 0.000 0.988 273 E CA 1.241 57.579 56.400 -0.103 0.000 0.804 273 E CB -0.181 29.481 29.700 -0.063 0.000 0.745 273 E HN 0.715 nan 8.360 nan 0.000 0.458 274 E N 0.594 120.750 120.200 -0.073 0.000 2.072 274 E HA -0.106 4.245 4.350 0.001 0.000 0.191 274 E C 2.340 178.922 176.600 -0.031 0.000 0.985 274 E CA 0.593 56.965 56.400 -0.046 0.000 0.801 274 E CB -0.128 29.543 29.700 -0.049 0.000 0.750 274 E HN 0.183 nan 8.360 nan 0.000 0.452 275 L N 0.990 122.180 121.223 -0.054 0.000 2.131 275 L HA -0.200 4.141 4.340 0.001 0.000 0.210 275 L C 2.282 179.147 176.870 -0.009 0.000 1.092 275 L CA 1.189 56.012 54.840 -0.028 0.000 0.759 275 L CB -0.333 41.685 42.059 -0.067 0.000 0.903 275 L HN 0.047 nan 8.230 nan 0.000 0.435 276 K N 0.257 120.642 120.400 -0.025 0.000 2.147 276 K HA -0.183 4.137 4.320 0.001 0.000 0.205 276 K C 2.073 178.679 176.600 0.010 0.000 1.049 276 K CA 1.289 57.575 56.287 -0.001 0.000 0.936 276 K CB -0.024 32.474 32.500 -0.003 0.000 0.722 276 K HN 0.310 nan 8.250 nan 0.000 0.446 277 K N 0.765 121.168 120.400 0.004 0.000 2.076 277 K HA -0.076 4.244 4.320 0.001 0.000 0.204 277 K C 1.641 178.249 176.600 0.013 0.000 1.051 277 K CA 0.899 57.191 56.287 0.007 0.000 0.949 277 K CB 0.108 32.609 32.500 0.002 0.000 0.726 277 K HN 0.139 nan 8.250 nan 0.000 0.443 278 Q N 1.358 121.173 119.800 0.026 0.000 2.547 278 Q HA -0.049 4.291 4.340 0.001 0.000 0.217 278 Q C -0.657 175.359 176.000 0.026 0.000 0.978 278 Q CA 0.244 56.067 55.803 0.034 0.000 0.962 278 Q CB 0.009 28.800 28.738 0.089 0.000 0.990 278 Q HN 0.163 nan 8.270 nan 0.000 0.538 279 E N -0.496 119.717 120.200 0.023 0.000 2.365 279 E HA -0.275 4.075 4.350 0.001 0.000 0.237 279 E C 0.482 177.103 176.600 0.035 0.000 1.238 279 E CA 0.657 57.073 56.400 0.026 0.000 0.718 279 E CB -0.611 29.099 29.700 0.018 0.000 1.218 279 E HN 0.522 nan 8.360 nan 0.000 0.387 280 M N -1.041 118.585 119.600 0.044 0.000 2.394 280 M HA 0.026 4.507 4.480 0.001 0.000 0.266 280 M C 1.388 177.725 176.300 0.062 0.000 1.098 280 M CA 0.898 56.232 55.300 0.056 0.000 1.149 280 M CB -0.165 32.483 32.600 0.080 0.000 1.369 280 M HN 0.121 nan 8.290 nan 0.000 0.450 281 V N -2.182 117.762 119.914 0.050 0.000 3.113 281 V HA 0.684 4.804 4.120 0.001 0.000 0.316 281 V C 0.245 176.381 176.094 0.070 0.000 1.125 281 V CA -1.337 61.003 62.300 0.067 0.000 1.026 281 V CB 1.395 33.243 31.823 0.041 0.000 1.080 281 V HN 0.308 nan 8.190 nan 0.000 0.444 282 S N 1.634 117.389 115.700 0.091 0.000 2.576 282 S HA 0.211 4.681 4.470 0.001 0.000 0.276 282 S C 1.258 175.903 174.600 0.075 0.000 1.339 282 S CA 0.300 58.551 58.200 0.085 0.000 1.039 282 S CB 0.697 63.957 63.200 0.099 0.000 0.902 282 S HN 1.097 nan 8.310 nan 0.000 0.516 283 R N 1.487 122.025 120.500 0.063 0.000 2.139 283 R HA -0.139 4.201 4.340 0.001 0.000 0.243 283 R C -0.067 176.279 176.300 0.076 0.000 1.145 283 R CA 1.861 57.996 56.100 0.059 0.000 0.976 283 R CB -1.063 29.266 30.300 0.048 0.000 0.866 283 R HN 0.778 nan 8.270 nan 0.000 0.449 284 D N 0.637 121.088 120.400 0.086 0.000 2.755 284 D HA 0.106 4.747 4.640 0.001 0.000 0.257 284 D C -0.017 176.362 176.300 0.133 0.000 1.291 284 D CA -0.619 53.442 54.000 0.103 0.000 0.836 284 D CB 0.443 41.294 40.800 0.086 0.000 1.059 284 D HN 0.039 nan 8.370 nan 0.000 0.486 285 V N 0.800 120.803 119.914 0.149 0.000 2.720 285 V HA -0.014 4.107 4.120 0.001 0.000 0.307 285 V C 0.055 176.304 176.094 0.259 0.000 1.071 285 V CA 0.192 62.607 62.300 0.191 0.000 1.199 285 V CB 0.515 32.443 31.823 0.174 0.000 0.900 285 V HN 0.120 nan 8.190 nan 0.000 0.494 286 K N 7.308 127.863 120.400 0.258 0.000 2.240 286 K HA 0.399 4.719 4.320 0.001 0.000 0.271 286 K C -0.817 175.998 176.600 0.359 0.000 1.018 286 K CA -0.102 56.363 56.287 0.297 0.000 0.874 286 K CB 1.458 34.136 32.500 0.297 0.000 1.098 286 K HN 0.793 nan 8.250 nan 0.000 0.458 287 Y N -0.767 119.643 120.300 0.184 0.000 2.609 287 Y HA 0.807 5.358 4.550 0.001 0.000 0.342 287 Y C -1.258 174.582 175.900 -0.100 0.000 1.058 287 Y CA -1.404 56.754 58.100 0.096 0.000 1.055 287 Y CB 1.617 40.092 38.460 0.024 0.000 1.292 287 Y HN 0.470 nan 8.280 nan 0.000 0.476 288 A N 2.350 125.182 122.820 0.020 0.000 2.515 288 A HA 0.787 5.107 4.320 0.001 0.000 0.298 288 A C -1.819 175.803 177.584 0.064 0.000 1.059 288 A CA -0.850 51.049 52.037 -0.229 0.000 0.698 288 A CB 1.227 20.000 19.000 -0.378 0.000 1.289 288 A HN 0.767 nan 8.150 nan 0.000 0.404 289 I N 2.122 122.708 120.570 0.027 0.000 2.389 289 I HA 0.407 4.577 4.170 0.001 0.000 0.288 289 I C -1.272 174.886 176.117 0.069 0.000 0.999 289 I CA -0.667 60.691 61.300 0.096 0.000 1.129 289 I CB 1.577 39.640 38.000 0.104 0.000 1.288 289 I HN 0.355 nan 8.210 nan 0.000 0.444 290 L N 6.135 127.445 121.223 0.146 0.000 2.346 290 L HA 0.448 4.789 4.340 0.001 0.000 0.274 290 L C -0.187 176.838 176.870 0.258 0.000 1.007 290 L CA -0.640 54.282 54.840 0.137 0.000 0.818 290 L CB 1.310 43.435 42.059 0.111 0.000 1.284 290 L HN 0.458 nan 8.230 nan 0.000 0.424 291 H N 3.452 122.535 119.070 0.021 0.000 2.552 291 H HA 0.487 5.044 4.556 0.001 0.000 0.311 291 H C -1.000 174.319 175.328 -0.016 0.000 1.071 291 H CA -0.888 55.167 56.048 0.011 0.000 1.307 291 H CB 1.630 31.399 29.762 0.011 0.000 1.416 291 H HN 0.218 nan 8.280 nan 0.000 0.464 292 L N 3.976 125.228 121.223 0.048 0.000 2.333 292 L HA 0.282 4.623 4.340 0.001 0.000 0.280 292 L C -0.429 176.426 176.870 -0.026 0.000 1.004 292 L CA -0.201 54.624 54.840 -0.024 0.000 0.820 292 L CB 1.433 43.427 42.059 -0.108 0.000 1.247 292 L HN 0.665 nan 8.230 nan 0.000 0.416 293 N N 1.523 120.207 118.700 -0.026 0.000 2.336 293 N HA 0.356 5.097 4.740 0.001 0.000 0.290 293 N C -1.405 174.076 175.510 -0.049 0.000 1.058 293 N CA -0.838 52.190 53.050 -0.037 0.000 0.865 293 N CB 1.990 40.460 38.487 -0.028 0.000 1.581 293 N HN 0.514 nan 8.380 nan 0.000 0.480 294 E N 1.083 121.248 120.200 -0.058 0.000 2.360 294 E HA 0.123 4.473 4.350 0.001 0.000 0.269 294 E C 0.237 176.788 176.600 -0.082 0.000 1.022 294 E CA 0.040 56.400 56.400 -0.067 0.000 0.887 294 E CB 0.682 30.346 29.700 -0.061 0.000 0.990 294 E HN 0.565 nan 8.360 nan 0.000 0.426 295 T N -0.588 113.915 114.554 -0.084 0.000 2.844 295 T HA 0.231 4.582 4.350 0.001 0.000 0.274 295 T C 0.071 174.731 174.700 -0.067 0.000 0.991 295 T CA -0.940 61.094 62.100 -0.110 0.000 0.983 295 T CB 0.630 69.465 68.868 -0.056 0.000 1.310 295 T HN 0.341 nan 8.240 nan 0.000 0.596 296 H N 2.560 121.629 119.070 -0.003 0.000 2.929 296 H HA 0.291 4.847 4.556 0.001 0.000 0.317 296 H C -1.902 173.375 175.328 -0.084 0.000 1.031 296 H CA -1.526 54.518 56.048 -0.007 0.000 1.466 296 H CB 0.231 30.023 29.762 0.049 0.000 1.482 296 H HN 0.453 nan 8.280 nan 0.000 0.561 297 P HA 0.009 nan 4.420 nan 0.000 0.268 297 P C -0.553 176.394 177.300 -0.589 0.000 1.208 297 P CA 0.241 63.052 63.100 -0.482 0.000 0.777 297 P CB 0.502 31.889 31.700 -0.521 0.000 0.875 298 F N -1.571 117.909 119.950 -0.784 0.000 2.692 298 F HA 0.735 5.262 4.527 0.000 0.000 0.320 298 F C -1.629 173.689 175.800 -0.804 0.000 1.123 298 F CA -1.436 56.170 58.000 -0.657 0.000 0.961 298 F CB 1.201 40.092 39.000 -0.183 0.000 1.383 298 F HN 0.240 nan 8.300 nan 0.000 0.483 299 W N 2.080 123.556 121.300 0.293 0.000 2.499 299 W HA 0.562 5.222 4.660 0.000 0.000 0.320 299 W C -1.510 175.081 176.519 0.120 0.000 1.010 299 W CA -1.118 56.312 57.345 0.142 0.000 1.267 299 W CB 2.067 31.568 29.460 0.068 0.000 1.316 299 W HN 0.309 nan 8.180 nan 0.000 0.431 300 V N 5.393 125.426 119.914 0.199 0.000 2.439 300 V HA 0.096 4.216 4.120 0.001 0.000 0.271 300 V C 0.584 176.699 176.094 0.034 0.000 1.040 300 V CA 0.236 62.536 62.300 -0.000 0.000 1.002 300 V CB 0.232 31.881 31.823 -0.291 0.000 1.000 300 V HN 0.498 nan 8.190 nan 0.000 0.477 310 P HA -0.044 nan 4.420 nan 0.000 0.217 310 P C 0.088 177.128 177.300 -0.433 0.000 1.150 310 P CA 1.271 64.057 63.100 -0.524 0.000 0.832 310 P CB -0.038 31.062 31.700 -1.001 0.000 0.787 311 Y N -0.474 119.830 120.300 0.008 0.000 2.921 311 Y HA 0.327 4.879 4.550 0.003 0.000 0.346 311 Y C 1.459 177.358 175.900 -0.002 0.000 1.182 311 Y CA -0.406 57.704 58.100 0.017 0.000 1.319 311 Y CB 0.296 38.788 38.460 0.053 0.000 1.403 311 Y HN 0.051 nan 8.280 nan 0.000 0.554 312 E N 0.606 120.830 120.200 0.039 0.000 3.875 312 E HA 0.187 4.538 4.350 0.001 0.000 0.239 312 E C 1.499 177.991 176.600 -0.179 0.000 1.293 312 E CA 0.359 56.748 56.400 -0.019 0.000 1.646 312 E CB -0.204 29.480 29.700 -0.027 0.000 1.954 312 E HN 0.398 nan 8.360 nan 0.000 0.686 313 G N 1.412 109.952 108.800 -0.434 0.000 3.440 313 G HA2 0.190 4.150 3.960 0.001 0.000 0.263 313 G HA3 0.190 4.150 3.960 0.001 0.000 0.263 313 G C -0.175 174.465 174.900 -0.433 0.000 1.236 313 G CA 0.062 44.579 45.100 -0.972 0.000 0.927 313 G HN 0.139 nan 8.290 nan 0.000 0.530 314 T N 1.262 115.695 114.554 -0.202 0.000 2.851 314 T HA 0.331 4.682 4.350 0.001 0.000 0.298 314 T C 0.125 174.810 174.700 -0.026 0.000 0.977 314 T CA 0.203 62.261 62.100 -0.071 0.000 1.126 314 T CB 1.277 70.160 68.868 0.025 0.000 0.916 314 T HN 0.193 nan 8.240 nan 0.000 0.529 315 K N 2.078 122.479 120.400 0.002 0.000 2.221 315 K HA 0.665 4.986 4.320 0.001 0.000 0.258 315 K C -1.145 175.514 176.600 0.098 0.000 0.944 315 K CA -0.851 55.469 56.287 0.056 0.000 0.823 315 K CB 2.099 34.629 32.500 0.050 0.000 1.113 315 K HN 0.258 nan 8.250 nan 0.000 0.431 316 V N 2.971 122.964 119.914 0.133 0.000 2.444 316 V HA 0.258 4.378 4.120 0.001 0.000 0.294 316 V C -0.448 175.708 176.094 0.104 0.000 1.022 316 V CA -0.886 61.472 62.300 0.096 0.000 0.850 316 V CB 1.524 33.385 31.823 0.065 0.000 0.992 316 V HN 0.661 nan 8.190 nan 0.000 0.426 317 K N 4.243 124.672 120.400 0.049 0.000 2.227 317 K HA 0.516 4.837 4.320 0.001 0.000 0.280 317 K C 0.162 176.636 176.600 -0.210 0.000 1.041 317 K CA -0.501 55.690 56.287 -0.160 0.000 0.905 317 K CB 1.099 33.568 32.500 -0.053 0.000 1.068 317 K HN 0.658 nan 8.250 nan 0.000 0.470 318 L N 2.184 123.216 121.223 -0.320 0.000 2.408 318 L HA 0.093 4.433 4.340 0.001 0.000 0.215 318 L C 0.551 177.299 176.870 -0.204 0.000 1.081 318 L CA 0.035 54.753 54.840 -0.203 0.000 0.840 318 L CB 0.298 42.262 42.059 -0.159 0.000 1.002 318 L HN 0.781 nan 8.230 nan 0.000 0.468 319 S N -2.802 112.719 115.700 -0.298 0.000 2.661 319 S HA 0.133 4.604 4.470 0.001 0.000 0.268 319 S C 0.662 175.117 174.600 -0.241 0.000 1.162 319 S CA -0.067 58.008 58.200 -0.209 0.000 0.817 319 S CB 0.997 64.109 63.200 -0.145 0.000 1.141 319 S HN 0.055 nan 8.310 nan 0.000 0.477 320 S N 0.749 116.384 115.700 -0.108 0.000 2.400 320 S HA -0.092 4.378 4.470 0.001 0.000 0.232 320 S C 1.204 175.901 174.600 0.162 0.000 1.025 320 S CA 0.957 59.163 58.200 0.010 0.000 0.993 320 S CB -0.543 62.629 63.200 -0.047 0.000 0.808 320 S HN 0.609 nan 8.310 nan 0.000 0.478 321 K N 0.851 121.276 120.400 0.043 0.000 2.354 321 K HA 0.262 4.583 4.320 0.001 0.000 0.194 321 K C 0.753 177.406 176.600 0.088 0.000 1.038 321 K CA 0.109 56.486 56.287 0.150 0.000 1.052 321 K CB 0.322 32.848 32.500 0.043 0.000 0.861 321 K HN 0.622 nan 8.250 nan 0.000 0.535 322 R N 0.024 120.392 120.500 -0.219 0.000 2.575 322 R HA 0.357 4.697 4.340 0.001 0.000 0.293 322 R C -1.568 174.394 176.300 -0.564 0.000 0.983 322 R CA -0.438 55.544 56.100 -0.196 0.000 0.887 322 R CB 1.015 31.246 30.300 -0.115 0.000 1.184 322 R HN -0.222 nan 8.270 nan 0.000 0.445 323 Y N 2.571 122.878 120.300 0.012 0.000 2.576 323 Y HA 0.532 5.082 4.550 0.000 0.000 0.346 323 Y C -0.490 175.414 175.900 0.007 0.000 1.018 323 Y CA -0.976 57.129 58.100 0.009 0.000 1.050 323 Y CB 2.464 40.929 38.460 0.007 0.000 1.280 323 Y HN 0.317 nan 8.280 nan 0.000 0.474 324 L N 2.503 123.818 121.223 0.153 0.000 2.386 324 L HA 0.523 4.863 4.340 0.001 0.000 0.271 324 L C -1.572 175.360 176.870 0.103 0.000 0.993 324 L CA -1.036 53.868 54.840 0.107 0.000 0.819 324 L CB 1.940 44.059 42.059 0.100 0.000 1.294 324 L HN 0.414 nan 8.230 nan 0.000 0.414 325 L N 1.885 123.146 121.223 0.063 0.000 2.322 325 L HA 0.368 4.709 4.340 0.001 0.000 0.281 325 L C 0.576 177.463 176.870 0.028 0.000 1.014 325 L CA -0.163 54.701 54.840 0.040 0.000 0.815 325 L CB 1.859 43.933 42.059 0.025 0.000 1.247 325 L HN 0.570 nan 8.230 nan 0.000 0.421 326 T N 1.953 116.528 114.554 0.035 0.000 3.945 326 T HA 0.405 4.755 4.350 0.001 0.000 0.306 326 T C 0.263 174.953 174.700 -0.018 0.000 1.475 326 T CA -0.558 61.551 62.100 0.015 0.000 1.177 326 T CB -1.024 67.907 68.868 0.105 0.000 1.272 326 T HN 0.281 nan 8.240 nan 0.000 0.930 327 L N 2.372 123.571 121.223 -0.040 0.000 2.453 327 L HA 0.262 4.602 4.340 0.001 0.000 0.272 327 L C 0.436 177.262 176.870 -0.073 0.000 1.182 327 L CA -1.028 53.805 54.840 -0.011 0.000 0.858 327 L CB 0.165 42.210 42.059 -0.024 0.000 1.120 327 L HN 0.283 nan 8.230 nan 0.000 0.474 328 L N 2.845 124.054 121.223 -0.023 0.000 2.426 328 L HA 0.095 4.436 4.340 0.001 0.000 0.271 328 L C 0.547 177.359 176.870 -0.096 0.000 1.169 328 L CA 0.476 55.286 54.840 -0.051 0.000 0.836 328 L CB 0.490 42.552 42.059 0.006 0.000 1.112 328 L HN 0.592 nan 8.230 nan 0.000 0.465 329 Q N 5.343 125.073 119.800 -0.115 0.000 2.286 329 Q HA 0.084 4.425 4.340 0.001 0.000 0.290 329 Q C -2.137 173.783 176.000 -0.134 0.000 1.049 329 Q CA -1.092 54.642 55.803 -0.116 0.000 0.923 329 Q CB 0.653 29.352 28.738 -0.065 0.000 1.183 329 Q HN 0.363 nan 8.270 nan 0.000 0.383 330 P HA -0.040 nan 4.420 nan 0.000 0.274 330 P C -1.064 175.987 177.300 -0.415 0.000 1.246 330 P CA 0.039 62.828 63.100 -0.517 0.000 0.795 330 P CB 0.242 31.330 31.700 -1.019 0.000 1.006 331 Y N -2.964 117.377 120.300 0.068 0.000 4.177 331 Y HA -0.157 4.394 4.550 0.001 0.000 0.227 331 Y C 1.274 177.205 175.900 0.052 0.000 1.154 331 Y CA 0.587 58.725 58.100 0.063 0.000 1.887 331 Y CB -2.958 35.539 38.460 0.062 0.000 1.594 331 Y HN 0.678 nan 8.280 nan 0.000 0.668 341 T N 5.481 120.141 114.554 0.176 0.000 2.743 341 T HA 0.647 4.997 4.350 0.001 0.000 0.292 341 T C -2.850 171.916 174.700 0.111 0.000 0.972 341 T CA -1.082 61.107 62.100 0.149 0.000 0.967 341 T CB 1.353 70.320 68.868 0.165 0.000 0.926 341 T HN 0.802 nan 8.240 nan 0.000 0.459 342 P HA 0.346 nan 4.420 nan 0.000 0.287 342 P C -0.675 176.446 177.300 -0.298 0.000 1.294 342 P CA -0.539 62.476 63.100 -0.142 0.000 0.776 342 P CB 0.462 32.203 31.700 0.067 0.000 0.889 343 I N 4.149 124.370 120.570 -0.582 0.000 2.412 343 I HA 0.310 4.481 4.170 0.001 0.000 0.296 343 I C 0.592 176.282 176.117 -0.711 0.000 0.987 343 I CA -0.862 60.065 61.300 -0.623 0.000 1.180 343 I CB 1.577 39.043 38.000 -0.889 0.000 1.340 343 I HN 0.135 nan 8.210 nan 0.000 0.455 344 K N 6.742 126.867 120.400 -0.458 0.000 2.423 344 K HA 0.400 4.721 4.320 0.001 0.000 0.234 344 K C -2.557 173.862 176.600 -0.300 0.000 1.051 344 K CA -1.837 54.233 56.287 -0.362 0.000 1.021 344 K CB 0.976 33.344 32.500 -0.220 0.000 1.474 344 K HN 0.263 nan 8.250 nan 0.000 0.474 345 P HA 0.155 nan 4.420 nan 0.000 0.275 345 P C -0.524 176.715 177.300 -0.103 0.000 1.228 345 P CA -0.716 62.263 63.100 -0.202 0.000 0.786 345 P CB 0.835 32.456 31.700 -0.131 0.000 0.927 346 L N 1.968 123.158 121.223 -0.055 0.000 2.319 346 L HA 0.442 4.782 4.340 0.001 0.000 0.281 346 L C 0.034 176.898 176.870 -0.009 0.000 1.005 346 L CA -0.391 54.424 54.840 -0.043 0.000 0.828 346 L CB 1.482 43.510 42.059 -0.052 0.000 1.227 346 L HN 0.312 nan 8.230 nan 0.000 0.415 347 S N 4.156 119.853 115.700 -0.006 0.000 2.545 347 S HA 0.676 5.146 4.470 0.001 0.000 0.275 347 S C -0.671 173.946 174.600 0.029 0.000 1.299 347 S CA -0.454 57.759 58.200 0.021 0.000 1.048 347 S CB 0.694 63.902 63.200 0.013 0.000 0.938 347 S HN 0.481 nan 8.310 nan 0.000 0.496 348 V N 5.429 125.386 119.914 0.071 0.000 2.447 348 V HA 0.477 4.598 4.120 0.001 0.000 0.292 348 V C -0.265 175.915 176.094 0.143 0.000 1.021 348 V CA -0.668 61.678 62.300 0.078 0.000 0.850 348 V CB 1.369 33.225 31.823 0.054 0.000 1.005 348 V HN 0.950 nan 8.190 nan 0.000 0.426 349 E N 4.300 124.566 120.200 0.110 0.000 2.176 349 E HA 0.567 4.917 4.350 0.001 0.000 0.267 349 E C -1.331 175.299 176.600 0.050 0.000 0.893 349 E CA -0.920 55.532 56.400 0.087 0.000 0.761 349 E CB 1.712 31.423 29.700 0.018 0.000 1.133 349 E HN 0.581 nan 8.360 nan 0.000 0.409 350 I N 5.702 126.325 120.570 0.090 0.000 2.347 350 I HA -0.001 4.169 4.170 0.001 0.000 0.294 350 I C 1.146 177.233 176.117 -0.050 0.000 1.090 350 I CA 0.106 61.428 61.300 0.036 0.000 1.314 350 I CB 1.162 39.239 38.000 0.129 0.000 1.423 350 I HN 0.527 nan 8.210 nan 0.000 0.503 351 V N 1.897 121.731 119.914 -0.135 0.000 3.307 351 V HA 0.345 4.465 4.120 0.001 0.000 0.253 351 V C 0.690 176.711 176.094 -0.122 0.000 1.149 351 V CA 0.394 62.583 62.300 -0.186 0.000 1.112 351 V CB 0.181 31.777 31.823 -0.378 0.000 0.777 351 V HN 0.640 nan 8.190 nan 0.000 0.464 352 S N 0.267 115.894 115.700 -0.121 0.000 2.558 352 S HA 0.568 5.038 4.470 0.001 0.000 0.277 352 S C -2.098 172.329 174.600 -0.287 0.000 1.143 352 S CA -0.014 58.108 58.200 -0.130 0.000 0.865 352 S CB 1.796 64.987 63.200 -0.016 0.000 1.102 352 S HN 0.992 nan 8.310 nan 0.000 0.454 353 D N 0.844 120.977 120.400 -0.446 0.000 2.648 353 D HA 0.339 4.980 4.640 0.001 0.000 0.244 353 D C -0.620 175.221 176.300 -0.765 0.000 1.244 353 D CA -0.722 52.739 54.000 -0.898 0.000 0.772 353 D CB 0.413 40.389 40.800 -1.372 0.000 1.379 353 D HN 0.319 nan 8.370 nan 0.000 0.428 354 N N 0.407 118.546 118.700 -0.934 0.000 2.328 354 N HA 0.110 4.850 4.740 0.001 0.000 0.247 354 N C -0.934 174.523 175.510 -0.088 0.000 1.165 354 N CA -0.564 52.240 53.050 -0.410 0.000 0.873 354 N CB -0.054 38.243 38.487 -0.315 0.000 1.125 354 N HN 0.383 nan 8.380 nan 0.000 0.513 355 W N 1.743 122.989 121.300 -0.090 0.000 2.126 355 W HA 0.301 4.962 4.660 0.001 0.000 0.346 355 W C 1.127 177.668 176.519 0.036 0.000 1.279 355 W CA -0.837 56.511 57.345 0.005 0.000 1.259 355 W CB -0.291 29.210 29.460 0.068 0.000 1.133 355 W HN -0.041 nan 8.180 nan 0.000 0.592 356 T N -1.619 113.108 114.554 0.288 0.000 2.898 356 T HA 0.090 4.441 4.350 0.001 0.000 0.301 356 T C 1.410 176.249 174.700 0.232 0.000 1.049 356 T CA 0.128 62.340 62.100 0.186 0.000 1.095 356 T CB 1.040 69.985 68.868 0.128 0.000 0.976 356 T HN 0.438 nan 8.240 nan 0.000 0.539 357 S N 1.161 116.952 115.700 0.152 0.000 2.402 357 S HA -0.204 4.267 4.470 0.001 0.000 0.233 357 S C 1.505 176.213 174.600 0.181 0.000 1.030 357 S CA 1.334 59.616 58.200 0.137 0.000 1.003 357 S CB -0.673 62.557 63.200 0.051 0.000 0.813 357 S HN 0.823 nan 8.310 nan 0.000 0.477 358 E N 1.501 121.788 120.200 0.146 0.000 2.107 358 E HA 0.012 4.362 4.350 0.001 0.000 0.191 358 E C 2.106 178.796 176.600 0.151 0.000 0.982 358 E CA 1.297 57.777 56.400 0.133 0.000 0.809 358 E CB -0.329 29.419 29.700 0.080 0.000 0.756 358 E HN 0.748 nan 8.360 nan 0.000 0.459 359 E N -0.483 119.805 120.200 0.146 0.000 2.204 359 E HA -0.171 4.180 4.350 0.001 0.000 0.194 359 E C 1.507 178.155 176.600 0.080 0.000 0.989 359 E CA 0.444 56.890 56.400 0.076 0.000 0.824 359 E CB -0.164 29.552 29.700 0.027 0.000 0.756 359 E HN 0.300 nan 8.360 nan 0.000 0.477 360 Y N 0.490 120.873 120.300 0.140 0.000 2.114 360 Y HA -0.380 4.170 4.550 0.001 0.000 0.282 360 Y C 2.038 178.040 175.900 0.169 0.000 1.165 360 Y CA 2.023 60.261 58.100 0.231 0.000 1.148 360 Y CB -0.350 38.294 38.460 0.307 0.000 0.972 360 Y HN 0.136 nan 8.280 nan 0.000 0.504 361 Y N -0.847 119.550 120.300 0.162 0.000 2.097 361 Y HA -0.428 4.123 4.550 0.001 0.000 0.282 361 Y C 2.882 178.763 175.900 -0.033 0.000 1.152 361 Y CA 1.717 59.863 58.100 0.076 0.000 1.136 361 Y CB -0.474 38.052 38.460 0.109 0.000 0.975 361 Y HN 0.365 nan 8.280 nan 0.000 0.498 362 H N 0.150 119.262 119.070 0.071 0.000 2.321 362 H HA -0.174 4.382 4.556 0.000 0.000 0.300 362 H C 1.816 177.015 175.328 -0.215 0.000 1.087 362 H CA 2.350 58.350 56.048 -0.081 0.000 1.319 362 H CB -0.370 29.318 29.762 -0.123 0.000 1.379 362 H HN 0.260 nan 8.280 nan 0.000 0.501 363 N N -0.055 118.334 118.700 -0.518 0.000 2.166 363 N HA -0.126 4.615 4.740 0.001 0.000 0.186 363 N C 2.130 177.219 175.510 -0.701 0.000 1.019 363 N CA 1.143 53.636 53.050 -0.929 0.000 0.856 363 N CB -0.527 36.782 38.487 -1.964 0.000 0.993 363 N HN 0.228 nan 8.380 nan 0.000 0.426 364 V N 0.852 120.444 119.914 -0.536 0.000 2.255 364 V HA -0.262 3.858 4.120 0.001 0.000 0.247 364 V C 2.306 178.212 176.094 -0.313 0.000 1.051 364 V CA 1.944 63.998 62.300 -0.410 0.000 1.018 364 V CB -0.639 30.909 31.823 -0.459 0.000 0.641 364 V HN 0.410 nan 8.190 nan 0.000 0.445 365 H N 0.601 119.496 119.070 -0.291 0.000 2.352 365 H HA -0.167 4.389 4.556 0.001 0.000 0.299 365 H C 2.212 177.374 175.328 -0.277 0.000 1.097 365 H CA 2.343 58.251 56.048 -0.234 0.000 1.311 365 H CB -0.146 29.527 29.762 -0.149 0.000 1.377 365 H HN 0.556 nan 8.280 nan 0.000 0.504 366 E N -0.251 119.612 120.200 -0.561 0.000 2.077 366 E HA -0.113 4.237 4.350 0.001 0.000 0.193 366 E C 2.451 178.832 176.600 -0.366 0.000 0.989 366 E CA 1.241 57.308 56.400 -0.554 0.000 0.800 366 E CB -0.025 29.351 29.700 -0.541 0.000 0.746 366 E HN 0.519 nan 8.360 nan 0.000 0.452 367 I N 0.938 121.341 120.570 -0.279 0.000 2.315 367 I HA -0.263 3.907 4.170 0.001 0.000 0.248 367 I C 2.229 178.244 176.117 -0.169 0.000 1.117 367 I CA 0.907 62.126 61.300 -0.135 0.000 1.404 367 I CB -0.069 37.919 38.000 -0.020 0.000 1.071 367 I HN 0.109 nan 8.210 nan 0.000 0.419 368 L N -0.082 121.000 121.223 -0.235 0.000 2.072 368 L HA -0.198 4.143 4.340 0.001 0.000 0.205 368 L C 2.121 178.843 176.870 -0.246 0.000 1.079 368 L CA 1.063 55.778 54.840 -0.209 0.000 0.752 368 L CB -0.682 41.261 42.059 -0.193 0.000 0.906 368 L HN 0.216 nan 8.230 nan 0.000 0.436 369 D N -0.017 120.155 120.400 -0.380 0.000 2.104 369 D HA -0.228 4.413 4.640 0.001 0.000 0.194 369 D C 2.059 177.846 176.300 -0.855 0.000 0.994 369 D CA 1.288 54.922 54.000 -0.609 0.000 0.830 369 D CB 0.004 40.401 40.800 -0.672 0.000 0.959 369 D HN 0.224 nan 8.370 nan 0.000 0.452 370 E N 0.715 120.632 120.200 -0.472 0.000 2.077 370 E HA -0.108 4.242 4.350 0.001 0.000 0.193 370 E C 2.168 178.682 176.600 -0.143 0.000 0.989 370 E CA 0.725 56.993 56.400 -0.219 0.000 0.800 370 E CB -0.452 29.221 29.700 -0.045 0.000 0.746 370 E HN 0.303 nan 8.360 nan 0.000 0.452 371 I N 0.052 120.543 120.570 -0.130 0.000 2.151 371 I HA -0.305 3.865 4.170 0.001 0.000 0.243 371 I C 2.223 178.275 176.117 -0.108 0.000 1.080 371 I CA 1.601 62.833 61.300 -0.114 0.000 1.339 371 I CB -0.495 37.403 38.000 -0.170 0.000 1.039 371 I HN 0.221 nan 8.210 nan 0.000 0.409 372 Y N 1.226 121.379 120.300 -0.245 0.000 2.128 372 Y HA -0.339 4.212 4.550 0.001 0.000 0.284 372 Y C 2.439 178.305 175.900 -0.057 0.000 1.154 372 Y CA 1.572 59.562 58.100 -0.184 0.000 1.149 372 Y CB -0.692 37.626 38.460 -0.237 0.000 0.976 372 Y HN 0.103 nan 8.280 nan 0.000 0.505 373 Y N -0.057 120.112 120.300 -0.218 0.000 2.181 373 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 373 Y C 2.557 178.314 175.900 -0.238 0.000 1.146 373 Y CA 1.140 59.073 58.100 -0.278 0.000 1.164 373 Y CB -1.330 37.062 38.460 -0.112 0.000 0.982 373 Y HN 0.148 nan 8.280 nan 0.000 0.515 374 L N -0.012 121.191 121.223 -0.034 0.000 2.265 374 L HA -0.204 4.136 4.340 0.001 0.000 0.215 374 L C 2.399 179.168 176.870 -0.168 0.000 1.117 374 L CA 1.565 56.333 54.840 -0.120 0.000 0.782 374 L CB -0.713 41.252 42.059 -0.156 0.000 0.914 374 L HN 0.323 nan 8.230 nan 0.000 0.441 375 S N -0.923 114.672 115.700 -0.175 0.000 2.507 375 S HA -0.086 4.385 4.470 0.001 0.000 0.235 375 S C 1.664 176.193 174.600 -0.119 0.000 0.988 375 S CA 0.492 58.596 58.200 -0.160 0.000 0.944 375 S CB -0.075 63.032 63.200 -0.155 0.000 0.762 375 S HN 0.307 nan 8.310 nan 0.000 0.526 376 K N 0.301 120.640 120.400 -0.101 0.000 2.374 376 K HA 0.334 4.654 4.320 0.001 0.000 0.196 376 K C 0.196 176.945 176.600 0.249 0.000 1.023 376 K CA -0.039 56.277 56.287 0.048 0.000 1.103 376 K CB -0.162 32.320 32.500 -0.030 0.000 0.848 376 K HN 0.490 nan 8.250 nan 0.000 0.528 377 M N 2.361 122.024 119.600 0.105 0.000 2.080 377 M HA 0.258 4.739 4.480 0.001 0.000 0.350 377 M C -1.315 174.984 176.300 -0.002 0.000 1.173 377 M CA -0.520 54.825 55.300 0.075 0.000 1.052 377 M CB 0.430 32.950 32.600 -0.133 0.000 1.577 377 M HN -0.046 nan 8.290 nan 0.000 0.455 378 N N 4.636 123.444 118.700 0.181 0.000 2.697 378 N HA 0.205 4.945 4.740 0.001 0.000 0.271 378 N C -1.533 174.238 175.510 0.435 0.000 1.149 378 N CA -0.288 52.924 53.050 0.270 0.000 0.939 378 N CB 0.560 39.214 38.487 0.278 0.000 1.534 378 N HN 0.685 nan 8.380 nan 0.000 0.556 379 W N 2.726 124.162 121.300 0.227 0.000 3.438 379 W HA 0.336 4.996 4.660 0.000 0.000 0.322 379 W C 1.484 177.967 176.519 -0.060 0.000 1.261 379 W CA -0.344 56.960 57.345 -0.068 0.000 1.788 379 W CB -0.311 29.014 29.460 -0.225 0.000 1.065 379 W HN 0.548 nan 8.180 nan 0.000 0.715 380 R N -0.114 120.547 120.500 0.267 0.000 2.189 380 R HA 0.112 4.452 4.340 0.001 0.000 0.223 380 R C 1.111 177.501 176.300 0.151 0.000 1.092 380 R CA 1.215 57.416 56.100 0.168 0.000 0.989 380 R CB 0.046 30.466 30.300 0.201 0.000 0.876 380 R HN 0.190 nan 8.270 nan 0.000 0.457 381 G N -2.384 106.539 108.800 0.206 0.000 2.321 381 G HA2 0.077 4.037 3.960 0.001 0.000 0.296 381 G HA3 0.077 4.037 3.960 0.001 0.000 0.296 381 G C -0.578 174.490 174.900 0.280 0.000 1.287 381 G CA -0.830 44.385 45.100 0.191 0.000 0.846 381 G HN -0.033 nan 8.290 nan 0.000 0.508 382 F N 0.548 120.740 119.950 0.403 0.000 2.416 382 F HA 0.297 4.824 4.527 0.001 0.000 0.296 382 F C 1.945 177.883 175.800 0.231 0.000 1.099 382 F CA 0.636 58.825 58.000 0.315 0.000 1.427 382 F CB 0.220 39.349 39.000 0.215 0.000 1.079 382 F HN -0.084 nan 8.300 nan 0.000 0.536 383 R N 0.511 121.284 120.500 0.455 0.000 2.265 383 R HA 0.218 4.559 4.340 0.001 0.000 0.314 383 R C 0.459 176.994 176.300 0.392 0.000 1.053 383 R CA -0.321 56.023 56.100 0.407 0.000 0.931 383 R CB 1.083 31.677 30.300 0.490 0.000 1.024 383 R HN -0.056 nan 8.270 nan 0.000 0.457 384 S N 1.488 117.357 115.700 0.281 0.000 2.573 384 S HA -0.082 4.388 4.470 0.001 0.000 0.297 384 S C 1.278 175.946 174.600 0.114 0.000 1.280 384 S CA -0.187 58.141 58.200 0.212 0.000 1.061 384 S CB 0.581 63.875 63.200 0.156 0.000 0.812 384 S HN 0.604 nan 8.310 nan 0.000 0.500 385 R N 3.548 124.116 120.500 0.112 0.000 2.236 385 R HA 0.072 4.412 4.340 0.001 0.000 0.208 385 R C 0.517 176.752 176.300 -0.108 0.000 1.036 385 R CA 1.362 57.473 56.100 0.018 0.000 1.001 385 R CB -0.721 29.648 30.300 0.116 0.000 0.896 385 R HN 0.868 nan 8.270 nan 0.000 0.464 386 N N -0.940 117.715 118.700 -0.075 0.000 2.693 386 N HA -0.237 4.504 4.740 0.001 0.000 0.249 386 N C -1.322 174.138 175.510 -0.084 0.000 1.119 386 N CA 1.265 54.264 53.050 -0.085 0.000 0.717 386 N CB -1.332 37.093 38.487 -0.102 0.000 1.071 386 N HN 0.231 nan 8.380 nan 0.000 0.555 387 L N -0.286 120.891 121.223 -0.076 0.000 2.386 387 L HA 0.597 4.937 4.340 0.001 0.000 0.271 387 L C -2.266 174.532 176.870 -0.121 0.000 0.993 387 L CA -1.909 52.879 54.840 -0.086 0.000 0.819 387 L CB 1.687 43.707 42.059 -0.065 0.000 1.294 387 L HN -0.246 nan 8.230 nan 0.000 0.414 388 P HA -0.032 nan 4.420 nan 0.000 0.264 388 P C 0.860 177.987 177.300 -0.288 0.000 1.183 388 P CA 0.202 63.182 63.100 -0.200 0.000 0.763 388 P CB 0.698 32.289 31.700 -0.180 0.000 0.807 389 V N 3.568 123.218 119.914 -0.440 0.000 2.568 389 V HA -0.235 3.886 4.120 0.001 0.000 0.253 389 V C 1.895 177.523 176.094 -0.776 0.000 1.072 389 V CA 2.919 64.776 62.300 -0.739 0.000 1.084 389 V CB -1.317 29.941 31.823 -0.942 0.000 0.676 389 V HN 0.745 nan 8.190 nan 0.000 0.469 390 T N -3.549 110.570 114.554 -0.724 0.000 3.035 390 T HA -0.043 4.308 4.350 0.001 0.000 0.268 390 T C 1.552 176.175 174.700 -0.129 0.000 1.109 390 T CA 1.412 63.197 62.100 -0.524 0.000 1.119 390 T CB 0.267 68.994 68.868 -0.235 0.000 0.900 390 T HN 0.334 nan 8.240 nan 0.000 0.503 391 V N 1.194 121.019 119.914 -0.149 0.000 2.788 391 V HA 0.129 4.250 4.120 0.001 0.000 0.241 391 V C 2.639 178.661 176.094 -0.120 0.000 1.083 391 V CA 0.881 63.129 62.300 -0.088 0.000 1.103 391 V CB -0.332 31.443 31.823 -0.080 0.000 0.800 391 V HN 0.379 nan 8.190 nan 0.000 0.476 392 N N 0.064 118.691 118.700 -0.121 0.000 2.106 392 N HA -0.178 4.562 4.740 0.001 0.000 0.188 392 N C 1.822 177.354 175.510 0.036 0.000 1.029 392 N CA 1.760 54.786 53.050 -0.039 0.000 0.848 392 N CB -0.276 38.208 38.487 -0.004 0.000 1.007 392 N HN 0.397 nan 8.380 nan 0.000 0.423 393 Y N 0.396 120.591 120.300 -0.175 0.000 2.181 393 Y HA -0.001 4.550 4.550 0.001 0.000 0.288 393 Y C -0.593 174.914 175.900 -0.655 0.000 1.146 393 Y CA 0.516 58.395 58.100 -0.367 0.000 1.164 393 Y CB -1.795 36.514 38.460 -0.252 0.000 0.982 393 Y HN 0.235 nan 8.280 nan 0.000 0.515 394 P HA -0.173 nan 4.420 nan 0.000 0.216 394 P C 1.466 178.476 177.300 -0.483 0.000 1.150 394 P CA 2.211 64.871 63.100 -0.733 0.000 0.843 394 P CB -0.036 30.920 31.700 -1.239 0.000 0.787 395 K N -0.745 119.482 120.400 -0.289 0.000 2.057 395 K HA -0.095 4.226 4.320 0.001 0.000 0.207 395 K C 2.021 178.570 176.600 -0.085 0.000 1.049 395 K CA 1.167 57.371 56.287 -0.137 0.000 0.931 395 K CB -0.658 31.802 32.500 -0.067 0.000 0.714 395 K HN 0.171 nan 8.250 nan 0.000 0.440 396 L N 0.426 121.582 121.223 -0.112 0.000 2.017 396 L HA -0.186 4.155 4.340 0.001 0.000 0.208 396 L C 2.365 179.170 176.870 -0.107 0.000 1.073 396 L CA 0.868 55.670 54.840 -0.062 0.000 0.745 396 L CB -0.624 41.428 42.059 -0.011 0.000 0.894 396 L HN -0.018 nan 8.230 nan 0.000 0.432 397 V N 0.455 120.191 119.914 -0.297 0.000 2.282 397 V HA -0.358 3.763 4.120 0.001 0.000 0.249 397 V C 2.822 178.943 176.094 0.044 0.000 1.057 397 V CA 2.044 64.215 62.300 -0.215 0.000 1.032 397 V CB -0.933 30.726 31.823 -0.272 0.000 0.645 397 V HN 0.511 nan 8.190 nan 0.000 0.447 398 A N 0.274 123.173 122.820 0.131 0.000 1.908 398 A HA -0.122 4.199 4.320 0.001 0.000 0.218 398 A C 2.427 180.100 177.584 0.149 0.000 1.181 398 A CA 2.018 54.229 52.037 0.290 0.000 0.627 398 A CB -1.264 17.863 19.000 0.212 0.000 0.818 398 A HN 0.558 nan 8.150 nan 0.000 0.445 399 G N -0.043 108.807 108.800 0.085 0.000 2.440 399 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 399 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 399 G C 1.523 176.462 174.900 0.065 0.000 1.154 399 G CA 1.169 46.313 45.100 0.073 0.000 0.767 399 G HN 0.494 nan 8.290 nan 0.000 0.552 400 I N 0.378 121.017 120.570 0.114 0.000 2.163 400 I HA -0.098 4.072 4.170 0.001 0.000 0.240 400 I C 2.674 178.838 176.117 0.078 0.000 1.081 400 I CA 0.810 62.208 61.300 0.163 0.000 1.353 400 I CB -0.202 37.974 38.000 0.293 0.000 1.054 400 I HN 0.125 nan 8.210 nan 0.000 0.407 401 I N 0.785 121.383 120.570 0.046 0.000 2.226 401 I HA -0.294 3.876 4.170 0.001 0.000 0.245 401 I C 2.810 178.908 176.117 -0.032 0.000 1.100 401 I CA 1.355 62.620 61.300 -0.057 0.000 1.374 401 I CB -0.498 37.303 38.000 -0.331 0.000 1.057 401 I HN 0.199 nan 8.210 nan 0.000 0.413 402 A N 0.936 123.765 122.820 0.014 0.000 1.908 402 A HA -0.218 4.103 4.320 0.001 0.000 0.218 402 A C 2.088 179.611 177.584 -0.102 0.000 1.181 402 A CA 1.930 53.964 52.037 -0.006 0.000 0.627 402 A CB -0.636 18.381 19.000 0.028 0.000 0.818 402 A HN 0.434 nan 8.150 nan 0.000 0.445 403 N N -0.092 118.500 118.700 -0.180 0.000 2.250 403 N HA -0.072 4.668 4.740 0.001 0.000 0.181 403 N C 1.765 177.162 175.510 -0.188 0.000 1.017 403 N CA 1.387 54.224 53.050 -0.355 0.000 0.866 403 N CB -0.312 37.562 38.487 -1.021 0.000 0.985 403 N HN 0.265 nan 8.380 nan 0.000 0.429 404 V N 1.870 121.733 119.914 -0.085 0.000 2.295 404 V HA -0.236 3.884 4.120 0.001 0.000 0.246 404 V C 2.169 178.267 176.094 0.006 0.000 1.049 404 V CA 1.686 64.017 62.300 0.052 0.000 1.024 404 V CB -0.714 31.153 31.823 0.073 0.000 0.648 404 V HN 0.332 nan 8.190 nan 0.000 0.447 405 N N 0.135 118.811 118.700 -0.040 0.000 2.120 405 N HA -0.231 4.509 4.740 0.001 0.000 0.188 405 N C 2.029 177.476 175.510 -0.104 0.000 1.024 405 N CA 1.705 54.721 53.050 -0.057 0.000 0.852 405 N CB -0.238 38.222 38.487 -0.045 0.000 1.003 405 N HN 0.404 nan 8.380 nan 0.000 0.424 406 R N -1.173 119.217 120.500 -0.184 0.000 2.075 406 R HA -0.125 4.216 4.340 0.001 0.000 0.232 406 R C 0.908 176.958 176.300 -0.418 0.000 1.126 406 R CA 1.383 57.270 56.100 -0.355 0.000 0.963 406 R CB -0.256 29.718 30.300 -0.543 0.000 0.858 406 R HN 0.366 nan 8.270 nan 0.000 0.435 407 Y N -0.394 119.882 120.300 -0.041 0.000 2.457 407 Y HA 0.315 4.866 4.550 0.001 0.000 0.263 407 Y C 1.174 177.051 175.900 -0.038 0.000 1.164 407 Y CA 0.381 58.481 58.100 -0.001 0.000 1.274 407 Y CB 0.811 39.326 38.460 0.091 0.000 1.097 407 Y HN 0.396 nan 8.280 nan 0.000 0.523 408 G N 0.409 109.219 108.800 0.017 0.000 2.198 408 G HA2 -0.226 3.734 3.960 0.001 0.000 0.257 408 G HA3 -0.226 3.734 3.960 0.001 0.000 0.257 408 G C 0.742 175.561 174.900 -0.136 0.000 1.042 408 G CA 0.000 45.066 45.100 -0.057 0.000 0.791 408 G HN 0.721 nan 8.290 nan 0.000 0.502 409 G N -1.297 107.452 108.800 -0.085 0.000 2.653 409 G HA2 0.514 4.475 3.960 0.001 0.000 0.265 409 G HA3 0.514 4.475 3.960 0.001 0.000 0.265 409 G C 0.056 174.836 174.900 -0.200 0.000 1.237 409 G CA -0.836 44.151 45.100 -0.189 0.000 0.946 409 G HN 0.386 nan 8.290 nan 0.000 0.522 410 Y N 0.369 120.692 120.300 0.039 0.000 2.377 410 Y HA 0.260 4.811 4.550 0.001 0.000 0.330 410 Y C -1.542 174.360 175.900 0.003 0.000 1.108 410 Y CA -1.610 56.507 58.100 0.027 0.000 1.308 410 Y CB 0.463 38.965 38.460 0.071 0.000 1.216 410 Y HN 0.229 nan 8.280 nan 0.000 0.518 411 P HA -0.077 nan 4.420 nan 0.000 0.264 411 P C -0.420 176.872 177.300 -0.014 0.000 1.183 411 P CA 0.146 63.263 63.100 0.030 0.000 0.763 411 P CB 0.399 32.107 31.700 0.013 0.000 0.807 412 I N 3.414 123.929 120.570 -0.091 0.000 2.505 412 I HA 0.031 4.201 4.170 0.001 0.000 0.287 412 I C 0.851 176.840 176.117 -0.212 0.000 1.104 412 I CA 0.585 61.752 61.300 -0.220 0.000 1.387 412 I CB -0.978 36.790 38.000 -0.388 0.000 1.404 412 I HN 0.332 nan 8.210 nan 0.000 0.528 413 N N 9.332 127.908 118.700 -0.206 0.000 2.776 413 N HA 0.338 5.079 4.740 0.001 0.000 0.245 413 N C -1.928 173.484 175.510 -0.163 0.000 1.121 413 N CA -1.673 51.292 53.050 -0.142 0.000 0.852 413 N CB 1.661 40.095 38.487 -0.087 0.000 1.142 413 N HN 0.197 nan 8.380 nan 0.000 0.514 414 P HA -0.024 nan 4.420 nan 0.000 0.226 414 P C -0.501 176.769 177.300 -0.050 0.000 1.153 414 P CA 0.628 63.652 63.100 -0.127 0.000 0.777 414 P CB 0.253 31.910 31.700 -0.072 0.000 0.794 415 E N 0.469 120.654 120.200 -0.025 0.000 2.606 415 E HA 0.192 4.543 4.350 0.001 0.000 0.248 415 E C 1.174 177.770 176.600 -0.008 0.000 1.005 415 E CA 0.680 57.084 56.400 0.006 0.000 0.946 415 E CB -0.766 28.941 29.700 0.011 0.000 0.928 415 E HN 0.212 nan 8.360 nan 0.000 0.494 416 G N 3.824 112.632 108.800 0.012 0.000 2.143 416 G HA2 -0.287 3.674 3.960 0.001 0.000 0.249 416 G HA3 -0.287 3.674 3.960 0.001 0.000 0.249 416 G C 0.031 174.921 174.900 -0.016 0.000 0.981 416 G CA -0.072 45.031 45.100 0.004 0.000 0.665 416 G HN 0.534 nan 8.290 nan 0.000 0.528 417 N N 0.149 118.832 118.700 -0.029 0.000 2.800 417 N HA 0.295 5.036 4.740 0.001 0.000 0.240 417 N C 1.375 176.847 175.510 -0.064 0.000 1.096 417 N CA -0.496 52.517 53.050 -0.062 0.000 0.877 417 N CB 0.549 38.970 38.487 -0.110 0.000 1.138 417 N HN 0.380 nan 8.380 nan 0.000 0.509 418 R N 1.106 121.575 120.500 -0.051 0.000 2.105 418 R HA -0.127 4.213 4.340 0.001 0.000 0.239 418 R C 1.626 177.824 176.300 -0.171 0.000 1.135 418 R CA 1.532 57.572 56.100 -0.101 0.000 0.967 418 R CB 0.018 30.288 30.300 -0.050 0.000 0.861 418 R HN 0.423 nan 8.270 nan 0.000 0.442 419 S N 0.510 116.138 115.700 -0.120 0.000 2.359 419 S HA -0.134 4.336 4.470 0.001 0.000 0.224 419 S C 1.990 176.525 174.600 -0.108 0.000 1.035 419 S CA 1.266 59.397 58.200 -0.115 0.000 1.018 419 S CB -0.185 62.962 63.200 -0.089 0.000 0.876 419 S HN 0.379 nan 8.310 nan 0.000 0.448 420 L N 0.713 121.867 121.223 -0.114 0.000 2.046 420 L HA -0.122 4.218 4.340 0.001 0.000 0.208 420 L C 2.817 179.701 176.870 0.024 0.000 1.077 420 L CA 1.526 56.310 54.840 -0.093 0.000 0.747 420 L CB -0.551 41.337 42.059 -0.285 0.000 0.896 420 L HN 0.443 nan 8.230 nan 0.000 0.432 421 Q N -0.935 118.807 119.800 -0.097 0.000 2.364 421 Q HA -0.128 4.212 4.340 0.001 0.000 0.207 421 Q C 1.496 177.246 176.000 -0.415 0.000 0.970 421 Q CA 1.730 57.447 55.803 -0.143 0.000 0.888 421 Q CB 0.035 28.668 28.738 -0.175 0.000 0.951 421 Q HN 0.591 nan 8.270 nan 0.000 0.469 422 T N -3.245 111.036 114.554 -0.454 0.000 3.091 422 T HA 0.234 4.584 4.350 0.001 0.000 0.277 422 T C 0.229 174.799 174.700 -0.216 0.000 0.996 422 T CA -0.524 61.268 62.100 -0.512 0.000 0.897 422 T CB 0.349 68.827 68.868 -0.651 0.000 1.109 422 T HN -0.060 nan 8.240 nan 0.000 0.534 423 N N 2.242 120.881 118.700 -0.102 0.000 2.262 423 N HA 0.393 5.134 4.740 0.001 0.000 0.295 423 N C -3.189 172.219 175.510 -0.170 0.000 1.161 423 N CA -1.635 51.356 53.050 -0.097 0.000 0.767 423 N CB 2.684 41.116 38.487 -0.091 0.000 1.499 423 N HN -0.036 nan 8.380 nan 0.000 0.476 424 P HA 0.115 nan 4.420 nan 0.000 0.225 424 P C 1.178 177.774 177.300 -1.173 0.000 1.813 424 P CA -0.402 61.988 63.100 -1.184 0.000 1.013 424 P CB -0.777 30.393 31.700 -0.883 0.000 1.961 425 W N 1.660 122.530 121.300 -0.717 0.000 2.387 425 W HA -0.172 4.489 4.660 0.001 0.000 0.272 425 W C 0.447 176.759 176.519 -0.346 0.000 1.224 425 W CA 0.258 57.370 57.345 -0.388 0.000 1.210 425 W CB -1.712 27.642 29.460 -0.176 0.000 1.125 425 W HN 0.097 nan 8.180 nan 0.000 0.572 426 F N 0.149 119.597 119.950 -0.836 0.000 2.797 426 F HA 0.401 4.929 4.527 0.000 0.000 0.302 426 F C 1.124 176.679 175.800 -0.408 0.000 1.130 426 F CA -1.056 56.461 58.000 -0.806 0.000 1.387 426 F CB -1.489 36.735 39.000 -1.294 0.000 1.107 426 F HN -0.318 nan 8.300 nan 0.000 0.577 427 L N 0.000 120.929 121.223 -0.490 0.000 2.949 427 L HA 0.000 4.340 4.340 0.001 0.000 0.249 427 L CA 0.000 54.697 54.840 -0.238 0.000 0.813 427 L CB 0.000 41.881 42.059 -0.296 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502