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 2c1w_1_B DATA FIRST_RESID 6 DATA SEQUENCE GQLNHELSKL FNELWDADQN RMKSGKDYRI SLQGKAGYVP XXXXXXXXSA DATA SEQUENCE SFPLFQFVDE EKLKSRKTFA TFISLLDNYE MDTGVAEVVT PEEIAENNNF DATA SEQUENCE LDAILETKVM KMAHDYLVRK NQAKPTRNDF KVQLYNIWFQ LYSRAPGSRP DATA SEQUENCE DSCGFEHVFV GESKRGQEMM GLHNWVQFYL QEKRKNIDYK GYVARQNKSR DATA SEQUENCE PDEDDQVLNL QFNWKEMVKP VGSSFIGVSP EFEFALYTIV FLASQEKMSR DATA SEQUENCE EVVRLEEYEL QIVVNRHGRY IGTAYPVLLS TNNP 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 6 G C 0.000 174.886 174.900 -0.023 0.000 0.946 6 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 7 Q N 0.841 120.620 119.800 -0.035 0.000 3.353 7 Q HA 0.645 4.985 4.340 0.001 0.000 0.302 7 Q C -0.376 175.580 176.000 -0.074 0.000 0.991 7 Q CA -1.208 54.573 55.803 -0.038 0.000 0.827 7 Q CB 1.114 29.838 28.738 -0.023 0.000 1.694 7 Q HN 0.545 nan 8.270 nan 0.000 0.458 8 L N 3.080 124.259 121.223 -0.073 0.000 2.700 8 L HA 0.030 4.370 4.340 0.001 0.000 0.272 8 L C -0.239 176.474 176.870 -0.261 0.000 1.176 8 L CA 0.499 55.275 54.840 -0.106 0.000 0.961 8 L CB -0.473 41.556 42.059 -0.051 0.000 1.249 8 L HN 0.551 nan 8.230 nan 0.000 0.487 9 N N 3.349 121.893 118.700 -0.259 0.000 2.508 9 N HA -0.014 4.727 4.740 0.001 0.000 0.253 9 N C 0.891 176.202 175.510 -0.331 0.000 1.145 9 N CA -0.041 52.772 53.050 -0.394 0.000 0.973 9 N CB 0.330 38.677 38.487 -0.234 0.000 1.305 9 N HN 0.743 nan 8.380 nan 0.000 0.506 10 H N 1.902 120.942 119.070 -0.050 0.000 2.352 10 H HA -0.112 4.444 4.556 0.001 0.000 0.299 10 H C 1.579 176.862 175.328 -0.074 0.000 1.097 10 H CA 1.586 57.604 56.048 -0.049 0.000 1.311 10 H CB -0.168 29.577 29.762 -0.027 0.000 1.377 10 H HN 0.549 nan 8.280 nan 0.000 0.504 11 E N 0.725 121.044 120.200 0.198 0.000 2.013 11 E HA -0.145 4.206 4.350 0.001 0.000 0.202 11 E C 1.920 178.427 176.600 -0.155 0.000 1.018 11 E CA 1.287 57.734 56.400 0.079 0.000 0.834 11 E CB -0.243 29.537 29.700 0.133 0.000 0.770 11 E HN 0.277 nan 8.360 nan 0.000 0.459 12 L N 0.595 121.620 121.223 -0.330 0.000 2.079 12 L HA -0.149 4.191 4.340 0.001 0.000 0.210 12 L C 2.466 178.921 176.870 -0.691 0.000 1.081 12 L CA 1.581 55.944 54.840 -0.796 0.000 0.752 12 L CB -1.049 40.435 42.059 -0.957 0.000 0.896 12 L HN 0.097 nan 8.230 nan 0.000 0.433 13 S N -0.766 114.744 115.700 -0.317 0.000 2.359 13 S HA -0.239 4.231 4.470 0.001 0.000 0.222 13 S C 2.101 176.679 174.600 -0.036 0.000 1.038 13 S CA 1.353 59.487 58.200 -0.110 0.000 1.051 13 S CB -0.211 62.967 63.200 -0.036 0.000 0.944 13 S HN 0.287 nan 8.310 nan 0.000 0.433 14 K N 0.968 121.347 120.400 -0.034 0.000 2.032 14 K HA -0.055 4.266 4.320 0.001 0.000 0.209 14 K C 2.145 178.759 176.600 0.024 0.000 1.048 14 K CA 1.242 57.535 56.287 0.010 0.000 0.927 14 K CB -0.833 31.676 32.500 0.015 0.000 0.712 14 K HN 0.342 nan 8.250 nan 0.000 0.441 15 L N 0.192 121.380 121.223 -0.057 0.000 2.093 15 L HA -0.029 4.311 4.340 0.001 0.000 0.208 15 L C 2.166 179.143 176.870 0.179 0.000 1.085 15 L CA 1.437 56.258 54.840 -0.031 0.000 0.755 15 L CB -0.393 41.504 42.059 -0.269 0.000 0.904 15 L HN 0.138 nan 8.230 nan 0.000 0.435 16 F N -0.451 119.503 119.950 0.006 0.000 2.206 16 F HA -0.177 4.350 4.527 0.001 0.000 0.298 16 F C 2.163 178.114 175.800 0.251 0.000 1.090 16 F CA 0.914 58.969 58.000 0.091 0.000 1.323 16 F CB -0.306 38.741 39.000 0.079 0.000 1.028 16 F HN 0.244 nan 8.300 nan 0.000 0.492 17 N N 0.232 119.152 118.700 0.366 0.000 2.166 17 N HA -0.182 4.559 4.740 0.001 0.000 0.186 17 N C 1.547 177.228 175.510 0.286 0.000 1.019 17 N CA 1.044 54.263 53.050 0.280 0.000 0.856 17 N CB -0.067 38.500 38.487 0.134 0.000 0.993 17 N HN 0.312 nan 8.380 nan 0.000 0.426 18 E N 0.493 120.829 120.200 0.227 0.000 2.072 18 E HA -0.125 4.225 4.350 0.001 0.000 0.191 18 E C 1.944 178.677 176.600 0.221 0.000 0.985 18 E CA 0.664 57.176 56.400 0.187 0.000 0.801 18 E CB -0.028 29.753 29.700 0.135 0.000 0.750 18 E HN 0.390 nan 8.360 nan 0.000 0.452 19 L N 0.547 121.933 121.223 0.272 0.000 2.079 19 L HA -0.193 4.148 4.340 0.001 0.000 0.210 19 L C 2.513 179.600 176.870 0.362 0.000 1.081 19 L CA 0.993 56.007 54.840 0.290 0.000 0.752 19 L CB -0.560 41.653 42.059 0.258 0.000 0.896 19 L HN 0.430 nan 8.230 nan 0.000 0.433 20 W N 2.005 123.453 121.300 0.247 0.000 2.333 20 W HA -0.229 4.432 4.660 0.001 0.000 0.316 20 W C 1.928 178.434 176.519 -0.021 0.000 1.215 20 W CA 1.851 59.211 57.345 0.026 0.000 1.278 20 W CB -0.288 29.184 29.460 0.020 0.000 1.154 20 W HN 0.277 nan 8.180 nan 0.000 0.486 21 D N 0.489 121.083 120.400 0.325 0.000 2.263 21 D HA -0.092 4.549 4.640 0.001 0.000 0.208 21 D C 1.951 178.291 176.300 0.067 0.000 0.971 21 D CA 1.454 55.566 54.000 0.186 0.000 0.867 21 D CB -0.506 40.410 40.800 0.193 0.000 0.929 21 D HN 0.180 nan 8.370 nan 0.000 0.492 22 A N 0.482 123.344 122.820 0.071 0.000 2.278 22 A HA -0.030 4.290 4.320 0.001 0.000 0.212 22 A C 0.753 178.328 177.584 -0.015 0.000 1.213 22 A CA -0.152 51.907 52.037 0.037 0.000 0.840 22 A CB 0.089 19.128 19.000 0.065 0.000 0.866 22 A HN -0.132 nan 8.150 nan 0.000 0.489 23 D N 0.615 120.954 120.400 -0.101 0.000 2.551 23 D HA 0.159 4.799 4.640 0.001 0.000 0.223 23 D C 1.203 177.416 176.300 -0.146 0.000 1.144 23 D CA 0.104 54.005 54.000 -0.164 0.000 1.025 23 D CB 0.076 40.651 40.800 -0.375 0.000 1.085 23 D HN 0.452 nan 8.370 nan 0.000 0.506 24 Q N 1.118 120.878 119.800 -0.067 0.000 2.124 24 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 24 Q C 0.895 176.886 176.000 -0.015 0.000 0.977 24 Q CA 1.173 56.953 55.803 -0.038 0.000 0.850 24 Q CB -0.039 28.692 28.738 -0.013 0.000 0.901 24 Q HN 0.467 nan 8.270 nan 0.000 0.429 25 N N 0.367 119.074 118.700 0.010 0.000 2.461 25 N HA -0.003 4.737 4.740 0.001 0.000 0.188 25 N C -0.049 175.584 175.510 0.205 0.000 1.134 25 N CA -0.143 52.980 53.050 0.120 0.000 0.878 25 N CB 0.119 38.692 38.487 0.144 0.000 0.972 25 N HN 0.065 nan 8.380 nan 0.000 0.456 26 R N 1.589 122.103 120.500 0.025 0.000 2.502 26 R HA -0.006 4.335 4.340 0.001 0.000 0.292 26 R C -0.062 176.256 176.300 0.030 0.000 0.998 26 R CA 0.063 56.149 56.100 -0.024 0.000 1.056 26 R CB 0.316 30.433 30.300 -0.306 0.000 0.939 26 R HN 0.027 nan 8.270 nan 0.000 0.411 27 M N 3.774 123.429 119.600 0.091 0.000 2.238 27 M HA 0.117 4.597 4.480 0.001 0.000 0.347 27 M C 0.280 176.609 176.300 0.049 0.000 1.173 27 M CA 0.354 55.695 55.300 0.069 0.000 1.147 27 M CB 0.855 33.533 32.600 0.129 0.000 1.547 27 M HN 0.395 nan 8.290 nan 0.000 0.455 28 K N 2.742 123.135 120.400 -0.012 0.000 2.240 28 K HA 0.230 4.550 4.320 0.001 0.000 0.271 28 K C -0.416 176.000 176.600 -0.307 0.000 1.018 28 K CA -0.121 56.109 56.287 -0.095 0.000 0.874 28 K CB 0.920 33.375 32.500 -0.075 0.000 1.098 28 K HN 0.859 nan 8.250 nan 0.000 0.458 29 S N 2.109 117.546 115.700 -0.439 0.000 2.563 29 S HA 0.142 4.613 4.470 0.001 0.000 0.294 29 S C 1.086 175.364 174.600 -0.537 0.000 1.279 29 S CA 0.546 58.220 58.200 -0.877 0.000 1.069 29 S CB 0.438 63.342 63.200 -0.493 0.000 0.828 29 S HN 0.910 nan 8.310 nan 0.000 0.497 30 G N 2.668 111.105 108.800 -0.604 0.000 2.184 30 G HA2 -0.316 3.644 3.960 0.001 0.000 0.264 30 G HA3 -0.316 3.644 3.960 0.001 0.000 0.264 30 G C 0.561 175.411 174.900 -0.084 0.000 0.975 30 G CA 0.757 45.700 45.100 -0.261 0.000 0.642 30 G HN 0.805 nan 8.290 nan 0.000 0.536 31 K N -0.935 119.394 120.400 -0.119 0.000 2.353 31 K HA 0.126 4.446 4.320 0.001 0.000 0.206 31 K C 1.157 177.837 176.600 0.134 0.000 1.191 31 K CA 0.573 56.870 56.287 0.016 0.000 0.897 31 K CB 0.353 32.832 32.500 -0.035 0.000 1.283 31 K HN 0.142 nan 8.250 nan 0.000 0.477 32 D N -0.491 119.914 120.400 0.008 0.000 2.392 32 D HA 0.059 4.699 4.640 0.001 0.000 0.206 32 D C -0.152 176.212 176.300 0.106 0.000 1.046 32 D CA 0.362 54.433 54.000 0.119 0.000 0.865 32 D CB 0.647 41.487 40.800 0.066 0.000 0.969 32 D HN 0.210 nan 8.370 nan 0.000 0.509 33 Y N -1.055 119.041 120.300 -0.340 0.000 2.609 33 Y HA 0.619 5.169 4.550 0.001 0.000 0.336 33 Y C -1.264 174.039 175.900 -0.994 0.000 1.129 33 Y CA -1.529 56.103 58.100 -0.778 0.000 1.040 33 Y CB 1.222 39.494 38.460 -0.315 0.000 1.310 33 Y HN -0.360 nan 8.280 nan 0.000 0.460 34 R N 3.276 123.166 120.500 -1.017 0.000 2.575 34 R HA 0.751 5.092 4.340 0.001 0.000 0.293 34 R C -1.470 174.722 176.300 -0.181 0.000 0.983 34 R CA -0.921 54.853 56.100 -0.543 0.000 0.887 34 R CB 1.719 31.786 30.300 -0.389 0.000 1.184 34 R HN 0.943 nan 8.270 nan 0.000 0.445 35 I N -0.315 120.152 120.570 -0.173 0.000 2.562 35 I HA 0.559 4.729 4.170 0.001 0.000 0.301 35 I C -0.708 175.290 176.117 -0.198 0.000 1.003 35 I CA -0.595 60.540 61.300 -0.275 0.000 1.127 35 I CB 2.353 40.080 38.000 -0.455 0.000 1.304 35 I HN 0.420 nan 8.210 nan 0.000 0.446 36 S N 4.462 120.051 115.700 -0.186 0.000 2.669 36 S HA 0.418 4.888 4.470 0.001 0.000 0.315 36 S C 0.607 175.181 174.600 -0.043 0.000 1.106 36 S CA -0.603 57.543 58.200 -0.090 0.000 1.107 36 S CB 0.886 64.062 63.200 -0.039 0.000 0.990 36 S HN 0.674 nan 8.310 nan 0.000 0.471 37 L N 4.651 125.855 121.223 -0.032 0.000 2.083 37 L HA -0.032 4.308 4.340 0.001 0.000 0.209 37 L C 1.799 178.899 176.870 0.383 0.000 1.083 37 L CA 1.746 56.635 54.840 0.081 0.000 0.752 37 L CB -1.096 40.843 42.059 -0.200 0.000 0.899 37 L HN 0.903 nan 8.230 nan 0.000 0.433 38 Q N -1.826 118.138 119.800 0.274 0.000 1.881 38 Q HA -0.245 4.095 4.340 0.001 0.000 0.372 38 Q C 0.670 176.919 176.000 0.416 0.000 0.737 38 Q CA 1.518 57.517 55.803 0.327 0.000 0.914 38 Q CB -1.940 27.034 28.738 0.394 0.000 2.970 38 Q HN 0.517 nan 8.270 nan 0.000 0.753 39 G N 0.116 109.139 108.800 0.372 0.000 2.511 39 G HA2 0.577 4.538 3.960 0.001 0.000 0.318 39 G HA3 0.577 4.538 3.960 0.001 0.000 0.318 39 G C -1.404 173.422 174.900 -0.123 0.000 1.210 39 G CA -0.633 44.601 45.100 0.224 0.000 0.969 39 G HN 0.226 nan 8.290 nan 0.000 0.484 40 K N 0.098 120.267 120.400 -0.384 0.000 2.489 40 K HA 0.351 4.672 4.320 0.001 0.000 0.278 40 K C 0.697 177.135 176.600 -0.270 0.000 1.000 40 K CA 0.116 56.045 56.287 -0.596 0.000 1.012 40 K CB 0.538 32.809 32.500 -0.382 0.000 0.903 40 K HN 0.569 nan 8.250 nan 0.000 0.485 41 A N 2.906 125.561 122.820 -0.275 0.000 2.491 41 A HA 0.373 4.694 4.320 0.001 0.000 0.261 41 A C 1.210 178.754 177.584 -0.066 0.000 1.101 41 A CA 0.538 52.480 52.037 -0.157 0.000 0.772 41 A CB -0.524 18.390 19.000 -0.144 0.000 1.043 41 A HN 0.981 nan 8.150 nan 0.000 0.501 42 G N 0.877 109.653 108.800 -0.040 0.000 2.184 42 G HA2 -0.295 3.666 3.960 0.001 0.000 0.264 42 G HA3 -0.295 3.666 3.960 0.001 0.000 0.264 42 G C 0.041 174.957 174.900 0.026 0.000 0.975 42 G CA 0.806 45.898 45.100 -0.013 0.000 0.642 42 G HN 1.341 nan 8.290 nan 0.000 0.536 43 Y N 1.654 121.904 120.300 -0.083 0.000 2.353 43 Y HA 0.503 5.053 4.550 0.001 0.000 0.340 43 Y C 0.734 176.607 175.900 -0.046 0.000 0.972 43 Y CA -0.630 57.431 58.100 -0.065 0.000 1.157 43 Y CB 1.396 39.807 38.460 -0.082 0.000 1.157 43 Y HN 0.663 nan 8.280 nan 0.000 0.495 44 V N 6.390 126.061 119.914 -0.405 0.000 2.521 44 V HA 0.381 4.502 4.120 0.001 0.000 0.286 44 V C -1.866 174.098 176.094 -0.216 0.000 1.034 44 V CA -1.709 60.439 62.300 -0.253 0.000 1.045 44 V CB -0.331 31.359 31.823 -0.221 0.000 0.974 44 V HN 0.765 nan 8.190 nan 0.000 0.480 55 A N 3.202 126.061 122.820 0.065 0.000 3.127 55 A HA 0.595 4.916 4.320 0.001 0.000 0.319 55 A C 0.881 178.542 177.584 0.129 0.000 1.104 55 A CA -0.210 51.919 52.037 0.153 0.000 0.802 55 A CB 0.223 19.246 19.000 0.039 0.000 1.193 55 A HN 0.655 nan 8.150 nan 0.000 0.479 56 S N 0.304 116.033 115.700 0.049 0.000 2.399 56 S HA 0.072 4.542 4.470 0.001 0.000 0.231 56 S C 0.386 174.806 174.600 -0.299 0.000 1.022 56 S CA 1.320 59.376 58.200 -0.240 0.000 0.983 56 S CB -0.269 62.583 63.200 -0.580 0.000 0.803 56 S HN 0.644 nan 8.310 nan 0.000 0.480 57 F N 0.849 120.900 119.950 0.168 0.000 2.557 57 F HA 0.525 5.053 4.527 0.001 0.000 0.336 57 F C -2.474 173.468 175.800 0.236 0.000 1.058 57 F CA -2.982 55.121 58.000 0.173 0.000 0.988 57 F CB -0.131 38.959 39.000 0.150 0.000 1.275 57 F HN -0.225 nan 8.300 nan 0.000 0.488 58 P HA 0.062 nan 4.420 nan 0.000 0.272 58 P C 0.624 178.096 177.300 0.287 0.000 1.230 58 P CA -0.276 63.042 63.100 0.365 0.000 0.788 58 P CB 0.719 32.616 31.700 0.330 0.000 0.949 59 L N 2.358 123.675 121.223 0.157 0.000 1.970 59 L HA 0.002 4.342 4.340 0.001 0.000 0.212 59 L C 0.545 177.272 176.870 -0.238 0.000 1.071 59 L CA 1.627 56.271 54.840 -0.326 0.000 0.751 59 L CB -1.018 40.594 42.059 -0.744 0.000 0.889 59 L HN 0.160 nan 8.230 nan 0.000 0.432 60 F N 0.657 120.681 119.950 0.124 0.000 2.506 60 F HA 0.111 4.638 4.527 0.001 0.000 0.371 60 F C 1.546 177.439 175.800 0.155 0.000 1.078 60 F CA -0.037 58.044 58.000 0.136 0.000 1.195 60 F CB 0.417 39.584 39.000 0.279 0.000 1.099 60 F HN 0.170 nan 8.300 nan 0.000 0.548 61 Q N 3.761 123.691 119.800 0.216 0.000 2.250 61 Q HA 0.121 4.462 4.340 0.001 0.000 0.200 61 Q C -0.171 176.048 176.000 0.366 0.000 0.941 61 Q CA 0.708 56.641 55.803 0.217 0.000 0.872 61 Q CB 0.230 29.041 28.738 0.122 0.000 0.965 61 Q HN 0.669 nan 8.270 nan 0.000 0.480 62 F N -3.232 116.839 119.950 0.202 0.000 2.744 62 F HA 0.615 5.142 4.527 0.001 0.000 0.311 62 F C -1.677 174.170 175.800 0.078 0.000 1.144 62 F CA -1.479 56.608 58.000 0.145 0.000 0.938 62 F CB 0.882 39.933 39.000 0.085 0.000 1.292 62 F HN -0.348 nan 8.300 nan 0.000 0.444 63 V N 1.428 121.406 119.914 0.106 0.000 2.760 63 V HA 0.307 4.428 4.120 0.001 0.000 0.309 63 V C -1.258 174.955 176.094 0.198 0.000 1.077 63 V CA -0.639 61.618 62.300 -0.071 0.000 0.910 63 V CB 1.754 33.117 31.823 -0.768 0.000 1.008 63 V HN 0.851 nan 8.190 nan 0.000 0.424 64 D N 3.115 123.667 120.400 0.253 0.000 2.357 64 D HA 0.066 4.706 4.640 0.001 0.000 0.265 64 D C 1.103 177.437 176.300 0.057 0.000 1.334 64 D CA 0.348 54.444 54.000 0.160 0.000 0.984 64 D CB 0.815 41.696 40.800 0.135 0.000 1.077 64 D HN 0.651 nan 8.370 nan 0.000 0.514 65 E N 2.221 122.468 120.200 0.079 0.000 2.478 65 E HA -0.117 4.234 4.350 0.001 0.000 0.198 65 E C 1.218 177.840 176.600 0.036 0.000 1.046 65 E CA 0.191 56.633 56.400 0.069 0.000 0.870 65 E CB 0.406 30.176 29.700 0.117 0.000 0.818 65 E HN 0.617 nan 8.360 nan 0.000 0.527 66 E N 1.118 121.333 120.200 0.025 0.000 2.107 66 E HA -0.139 4.212 4.350 0.001 0.000 0.191 66 E C 1.568 178.168 176.600 -0.000 0.000 0.982 66 E CA 0.794 57.202 56.400 0.014 0.000 0.809 66 E CB 0.268 29.974 29.700 0.009 0.000 0.756 66 E HN 0.105 nan 8.360 nan 0.000 0.459 67 K N 0.029 120.414 120.400 -0.025 0.000 2.211 67 K HA 0.044 4.364 4.320 0.001 0.000 0.201 67 K C 2.234 178.764 176.600 -0.116 0.000 1.052 67 K CA 0.128 56.379 56.287 -0.059 0.000 0.973 67 K CB 0.170 32.624 32.500 -0.078 0.000 0.766 67 K HN 0.116 nan 8.250 nan 0.000 0.466 68 L N 1.135 122.270 121.223 -0.146 0.000 1.970 68 L HA -0.178 4.163 4.340 0.001 0.000 0.212 68 L C 0.803 177.703 176.870 0.050 0.000 1.071 68 L CA 1.382 56.164 54.840 -0.096 0.000 0.751 68 L CB -0.304 41.728 42.059 -0.044 0.000 0.889 68 L HN 0.031 nan 8.230 nan 0.000 0.432 69 K N -0.402 120.022 120.400 0.039 0.000 2.276 69 K HA 0.152 4.472 4.320 0.001 0.000 0.285 69 K C 0.747 177.374 176.600 0.045 0.000 1.062 69 K CA 0.311 56.629 56.287 0.052 0.000 0.918 69 K CB 1.278 33.800 32.500 0.036 0.000 1.055 69 K HN 0.055 nan 8.250 nan 0.000 0.477 70 S N 0.847 116.580 115.700 0.054 0.000 2.596 70 S HA -0.181 4.289 4.470 0.001 0.000 0.260 70 S C 1.093 175.716 174.600 0.038 0.000 1.282 70 S CA 1.600 59.823 58.200 0.039 0.000 1.357 70 S CB -0.582 62.634 63.200 0.026 0.000 1.674 70 S HN 0.808 nan 8.310 nan 0.000 0.641 71 R N 0.720 121.247 120.500 0.045 0.000 2.009 71 R HA 0.294 4.635 4.340 0.001 0.000 0.206 71 R C 0.295 176.632 176.300 0.063 0.000 1.356 71 R CA 0.422 56.544 56.100 0.037 0.000 1.088 71 R CB 0.039 30.352 30.300 0.021 0.000 0.959 71 R HN 0.378 nan 8.270 nan 0.000 0.469 72 K N -0.368 120.093 120.400 0.102 0.000 2.258 72 K HA 0.135 4.456 4.320 0.001 0.000 0.236 72 K C 0.432 177.185 176.600 0.255 0.000 1.008 72 K CA -0.235 56.163 56.287 0.184 0.000 0.869 72 K CB 1.613 34.268 32.500 0.258 0.000 1.171 72 K HN -0.049 nan 8.250 nan 0.000 0.447 73 T N 0.427 115.108 114.554 0.211 0.000 3.202 73 T HA -0.071 4.279 4.350 0.001 0.000 0.267 73 T C 0.854 175.611 174.700 0.094 0.000 1.183 73 T CA 1.259 63.411 62.100 0.086 0.000 1.055 73 T CB -0.383 68.438 68.868 -0.077 0.000 0.898 73 T HN 0.372 nan 8.240 nan 0.000 0.555 74 F N 0.731 120.722 119.950 0.068 0.000 2.456 74 F HA 0.297 4.825 4.527 0.001 0.000 0.298 74 F C 2.446 178.336 175.800 0.150 0.000 1.104 74 F CA 0.309 58.376 58.000 0.113 0.000 1.435 74 F CB -0.798 38.236 39.000 0.056 0.000 1.078 74 F HN 0.256 nan 8.300 nan 0.000 0.546 75 A N 0.350 123.339 122.820 0.282 0.000 1.877 75 A HA -0.223 4.097 4.320 0.001 0.000 0.216 75 A C 2.350 180.017 177.584 0.139 0.000 1.186 75 A CA 2.527 54.667 52.037 0.172 0.000 0.620 75 A CB -1.420 17.648 19.000 0.113 0.000 0.822 75 A HN 0.406 nan 8.150 nan 0.000 0.443 76 T N -3.436 111.216 114.554 0.164 0.000 2.857 76 T HA -0.117 4.234 4.350 0.001 0.000 0.266 76 T C 1.724 176.508 174.700 0.139 0.000 1.048 76 T CA 1.342 63.531 62.100 0.147 0.000 1.139 76 T CB -0.520 68.464 68.868 0.193 0.000 0.874 76 T HN 0.262 nan 8.240 nan 0.000 0.455 77 F N 2.304 122.306 119.950 0.086 0.000 2.069 77 F HA 0.029 4.556 4.527 0.001 0.000 0.298 77 F C 2.034 177.802 175.800 -0.054 0.000 1.113 77 F CA 0.849 58.780 58.000 -0.116 0.000 1.214 77 F CB -0.534 38.405 39.000 -0.103 0.000 0.978 77 F HN 0.094 nan 8.300 nan 0.000 0.474 78 I N -0.755 119.834 120.570 0.031 0.000 2.286 78 I HA -0.327 3.844 4.170 0.001 0.000 0.248 78 I C 2.428 178.490 176.117 -0.092 0.000 1.115 78 I CA 1.335 62.603 61.300 -0.054 0.000 1.392 78 I CB -0.738 37.294 38.000 0.053 0.000 1.065 78 I HN 0.075 nan 8.210 nan 0.000 0.418 79 S N 0.972 116.634 115.700 -0.064 0.000 2.353 79 S HA -0.184 4.286 4.470 0.001 0.000 0.222 79 S C 1.927 176.453 174.600 -0.123 0.000 1.035 79 S CA 1.324 59.478 58.200 -0.076 0.000 1.025 79 S CB -0.417 62.748 63.200 -0.059 0.000 0.902 79 S HN 0.198 nan 8.310 nan 0.000 0.440 80 L N 1.531 122.632 121.223 -0.203 0.000 2.013 80 L HA -0.117 4.223 4.340 0.001 0.000 0.212 80 L C 2.218 179.080 176.870 -0.013 0.000 1.073 80 L CA 1.537 56.235 54.840 -0.237 0.000 0.753 80 L CB -1.272 40.422 42.059 -0.609 0.000 0.890 80 L HN 0.313 nan 8.230 nan 0.000 0.432 81 L N -1.073 120.108 121.223 -0.070 0.000 2.046 81 L HA -0.227 4.114 4.340 0.001 0.000 0.208 81 L C 2.162 179.085 176.870 0.087 0.000 1.077 81 L CA 1.120 55.982 54.840 0.037 0.000 0.747 81 L CB -0.760 41.207 42.059 -0.154 0.000 0.896 81 L HN 0.240 nan 8.230 nan 0.000 0.432 82 D N -0.118 120.282 120.400 -0.001 0.000 2.178 82 D HA -0.148 4.492 4.640 0.001 0.000 0.201 82 D C 1.940 178.232 176.300 -0.013 0.000 0.980 82 D CA 0.773 54.770 54.000 -0.006 0.000 0.842 82 D CB -0.319 40.461 40.800 -0.032 0.000 0.948 82 D HN 0.232 nan 8.370 nan 0.000 0.472 83 N N 0.212 118.876 118.700 -0.060 0.000 2.037 83 N HA -0.209 4.532 4.740 0.001 0.000 0.196 83 N C 1.306 176.693 175.510 -0.204 0.000 1.034 83 N CA 1.006 53.945 53.050 -0.186 0.000 0.861 83 N CB -0.693 37.586 38.487 -0.347 0.000 1.039 83 N HN 0.373 nan 8.380 nan 0.000 0.427 84 Y N -0.245 120.048 120.300 -0.012 0.000 2.619 84 Y HA 0.034 4.584 4.550 0.001 0.000 0.308 84 Y C 1.545 177.448 175.900 0.005 0.000 1.192 84 Y CA 0.315 58.416 58.100 0.001 0.000 1.319 84 Y CB 0.101 38.567 38.460 0.011 0.000 1.030 84 Y HN 0.051 nan 8.280 nan 0.000 0.517 85 E N 0.117 120.377 120.200 0.100 0.000 2.511 85 E HA 0.202 4.552 4.350 0.001 0.000 0.209 85 E C -0.254 176.365 176.600 0.031 0.000 0.986 85 E CA 0.152 56.596 56.400 0.073 0.000 0.974 85 E CB 0.252 29.984 29.700 0.054 0.000 1.030 85 E HN 0.256 nan 8.360 nan 0.000 0.490 86 M N 1.095 120.696 119.600 0.002 0.000 2.036 86 M HA 0.383 4.864 4.480 0.001 0.000 0.337 86 M C -0.767 175.520 176.300 -0.021 0.000 1.012 86 M CA -0.567 54.724 55.300 -0.016 0.000 0.962 86 M CB 1.397 33.975 32.600 -0.036 0.000 1.423 86 M HN -0.302 nan 8.290 nan 0.000 0.405 87 D N 3.618 124.015 120.400 -0.004 0.000 2.455 87 D HA 0.085 4.726 4.640 0.001 0.000 0.234 87 D C 1.128 177.418 176.300 -0.017 0.000 1.224 87 D CA 0.343 54.339 54.000 -0.006 0.000 0.999 87 D CB 0.888 41.693 40.800 0.009 0.000 1.072 87 D HN 0.721 nan 8.370 nan 0.000 0.514 88 T N -1.250 113.286 114.554 -0.031 0.000 3.111 88 T HA 0.211 4.561 4.350 0.001 0.000 0.236 88 T C 1.105 175.787 174.700 -0.031 0.000 0.984 88 T CA -0.206 61.876 62.100 -0.031 0.000 1.195 88 T CB 0.139 68.985 68.868 -0.038 0.000 0.929 88 T HN 0.194 nan 8.240 nan 0.000 0.431 89 G N 1.359 110.133 108.800 -0.043 0.000 2.410 89 G HA2 0.587 4.548 3.960 0.001 0.000 0.330 89 G HA3 0.587 4.548 3.960 0.001 0.000 0.330 89 G C -0.585 174.295 174.900 -0.034 0.000 1.142 89 G CA -0.521 44.555 45.100 -0.040 0.000 0.902 89 G HN 0.366 nan 8.290 nan 0.000 0.491 90 V N 0.742 120.642 119.914 -0.023 0.000 3.319 90 V HA 0.405 4.526 4.120 0.001 0.000 0.303 90 V C 1.690 177.776 176.094 -0.014 0.000 1.094 90 V CA 0.558 62.850 62.300 -0.014 0.000 1.106 90 V CB 1.533 33.351 31.823 -0.008 0.000 1.099 90 V HN 1.008 nan 8.190 nan 0.000 0.476 91 A N 2.176 124.995 122.820 -0.002 0.000 2.206 91 A HA 0.045 4.366 4.320 0.001 0.000 0.211 91 A C 1.563 179.146 177.584 -0.002 0.000 1.158 91 A CA 1.076 53.118 52.037 0.008 0.000 0.761 91 A CB -0.319 18.691 19.000 0.016 0.000 0.801 91 A HN 0.920 nan 8.150 nan 0.000 0.473 92 E N -1.140 119.056 120.200 -0.007 0.000 2.452 92 E HA 0.152 4.502 4.350 0.001 0.000 0.197 92 E C 0.261 176.861 176.600 -0.001 0.000 1.022 92 E CA 0.071 56.467 56.400 -0.006 0.000 0.890 92 E CB 0.591 30.288 29.700 -0.004 0.000 0.918 92 E HN 0.246 nan 8.360 nan 0.000 0.496 93 V N 1.280 121.190 119.914 -0.006 0.000 2.406 93 V HA 0.265 4.386 4.120 0.001 0.000 0.272 93 V C -0.425 175.664 176.094 -0.008 0.000 1.043 93 V CA -0.745 61.552 62.300 -0.006 0.000 0.915 93 V CB 1.387 33.202 31.823 -0.012 0.000 0.988 93 V HN -0.058 nan 8.190 nan 0.000 0.466 94 V N 6.995 126.915 119.914 0.010 0.000 2.432 94 V HA 0.471 4.592 4.120 0.001 0.000 0.275 94 V C 0.493 176.588 176.094 0.001 0.000 1.043 94 V CA 0.273 62.582 62.300 0.016 0.000 0.925 94 V CB 1.802 33.664 31.823 0.065 0.000 0.985 94 V HN 1.090 nan 8.190 nan 0.000 0.466 95 T N 9.350 123.891 114.554 -0.021 0.000 2.895 95 T HA 0.450 4.800 4.350 0.001 0.000 0.283 95 T C -1.621 173.062 174.700 -0.029 0.000 1.014 95 T CA -1.343 60.738 62.100 -0.032 0.000 1.037 95 T CB 1.872 70.707 68.868 -0.055 0.000 1.006 95 T HN 0.650 nan 8.240 nan 0.000 0.468 96 P HA -0.158 nan 4.420 nan 0.000 0.216 96 P C 1.175 178.452 177.300 -0.039 0.000 1.153 96 P CA 1.118 64.201 63.100 -0.028 0.000 0.858 96 P CB 0.404 32.089 31.700 -0.026 0.000 0.789 97 E N 0.857 121.029 120.200 -0.048 0.000 2.077 97 E HA -0.203 4.147 4.350 0.001 0.000 0.193 97 E C 2.039 178.590 176.600 -0.082 0.000 0.989 97 E CA 1.523 57.886 56.400 -0.061 0.000 0.800 97 E CB -0.769 28.894 29.700 -0.062 0.000 0.746 97 E HN 0.258 nan 8.360 nan 0.000 0.452 98 E N -0.171 119.976 120.200 -0.088 0.000 2.058 98 E HA -0.183 4.168 4.350 0.001 0.000 0.194 98 E C 2.200 178.739 176.600 -0.102 0.000 0.997 98 E CA 1.573 57.906 56.400 -0.112 0.000 0.801 98 E CB -0.244 29.396 29.700 -0.100 0.000 0.746 98 E HN 0.318 nan 8.360 nan 0.000 0.450 99 I N 1.064 121.610 120.570 -0.039 0.000 2.118 99 I HA -0.366 3.805 4.170 0.001 0.000 0.241 99 I C 2.488 178.577 176.117 -0.047 0.000 1.070 99 I CA 1.347 62.648 61.300 0.002 0.000 1.327 99 I CB -0.427 37.579 38.000 0.010 0.000 1.034 99 I HN 0.131 nan 8.210 nan 0.000 0.405 100 A N 0.273 123.056 122.820 -0.061 0.000 1.873 100 A HA -0.312 4.009 4.320 0.001 0.000 0.218 100 A C 2.237 179.764 177.584 -0.094 0.000 1.193 100 A CA 2.295 54.293 52.037 -0.066 0.000 0.629 100 A CB -0.880 18.085 19.000 -0.057 0.000 0.826 100 A HN 0.494 nan 8.150 nan 0.000 0.447 101 E N -0.322 119.804 120.200 -0.124 0.000 2.118 101 E HA -0.211 4.139 4.350 0.001 0.000 0.195 101 E C 1.915 178.359 176.600 -0.259 0.000 0.992 101 E CA 1.466 57.767 56.400 -0.165 0.000 0.804 101 E CB -0.294 29.296 29.700 -0.184 0.000 0.741 101 E HN 0.785 nan 8.360 nan 0.000 0.458 102 N N 0.339 118.814 118.700 -0.375 0.000 2.142 102 N HA -0.110 4.631 4.740 0.001 0.000 0.186 102 N C 1.738 177.023 175.510 -0.376 0.000 1.023 102 N CA 0.577 53.179 53.050 -0.747 0.000 0.852 102 N CB -0.029 37.950 38.487 -0.846 0.000 0.998 102 N HN 0.127 nan 8.380 nan 0.000 0.424 103 N N 1.209 119.821 118.700 -0.147 0.000 2.084 103 N HA -0.088 4.652 4.740 0.001 0.000 0.190 103 N C 1.200 176.665 175.510 -0.074 0.000 1.030 103 N CA 1.001 54.012 53.050 -0.064 0.000 0.849 103 N CB -0.271 38.193 38.487 -0.040 0.000 1.012 103 N HN 0.274 nan 8.380 nan 0.000 0.423 104 N N 1.054 119.711 118.700 -0.072 0.000 2.069 104 N HA -0.169 4.572 4.740 0.001 0.000 0.191 104 N C 1.633 177.114 175.510 -0.048 0.000 1.031 104 N CA 0.754 53.773 53.050 -0.052 0.000 0.852 104 N CB -0.849 37.616 38.487 -0.036 0.000 1.018 104 N HN 0.253 nan 8.380 nan 0.000 0.423 105 F N 1.622 121.456 119.950 -0.193 0.000 2.102 105 F HA -0.041 4.487 4.527 0.001 0.000 0.298 105 F C 2.072 177.751 175.800 -0.203 0.000 1.105 105 F CA 1.069 58.952 58.000 -0.195 0.000 1.239 105 F CB -0.427 38.437 39.000 -0.227 0.000 0.991 105 F HN -0.063 nan 8.300 nan 0.000 0.474 106 L N -0.025 121.025 121.223 -0.290 0.000 2.046 106 L HA -0.230 4.110 4.340 0.001 0.000 0.208 106 L C 2.243 178.942 176.870 -0.286 0.000 1.077 106 L CA 1.467 56.108 54.840 -0.332 0.000 0.747 106 L CB -0.966 41.065 42.059 -0.048 0.000 0.896 106 L HN 0.095 nan 8.230 nan 0.000 0.432 107 D N 0.339 120.633 120.400 -0.177 0.000 2.108 107 D HA -0.212 4.428 4.640 0.001 0.000 0.190 107 D C 2.240 178.441 176.300 -0.164 0.000 0.995 107 D CA 1.757 55.682 54.000 -0.125 0.000 0.834 107 D CB -0.269 40.484 40.800 -0.078 0.000 0.967 107 D HN 0.287 nan 8.370 nan 0.000 0.446 108 A N 1.029 123.732 122.820 -0.196 0.000 1.903 108 A HA -0.233 4.088 4.320 0.001 0.000 0.219 108 A C 2.410 179.830 177.584 -0.273 0.000 1.191 108 A CA 2.411 54.328 52.037 -0.200 0.000 0.638 108 A CB -1.135 17.764 19.000 -0.168 0.000 0.823 108 A HN 0.501 nan 8.150 nan 0.000 0.451 109 I N -3.548 116.730 120.570 -0.487 0.000 2.439 109 I HA -0.079 4.092 4.170 0.001 0.000 0.251 109 I C 1.759 177.724 176.117 -0.254 0.000 1.139 109 I CA 0.954 61.964 61.300 -0.483 0.000 1.438 109 I CB -0.383 37.099 38.000 -0.864 0.000 1.085 109 I HN 0.090 nan 8.210 nan 0.000 0.427 110 L N 1.389 122.492 121.223 -0.199 0.000 2.450 110 L HA -0.072 4.268 4.340 0.001 0.000 0.224 110 L C 2.169 179.030 176.870 -0.015 0.000 1.149 110 L CA 1.499 56.313 54.840 -0.044 0.000 0.816 110 L CB -1.319 40.738 42.059 -0.004 0.000 0.932 110 L HN 0.403 nan 8.230 nan 0.000 0.449 111 E N -1.487 118.680 120.200 -0.055 0.000 2.478 111 E HA 0.002 4.352 4.350 0.001 0.000 0.194 111 E C 0.646 177.234 176.600 -0.021 0.000 1.045 111 E CA 0.177 56.559 56.400 -0.029 0.000 0.868 111 E CB 0.236 29.912 29.700 -0.041 0.000 0.885 111 E HN 0.476 nan 8.360 nan 0.000 0.505 112 T N -1.843 112.691 114.554 -0.034 0.000 2.922 112 T HA 0.208 4.559 4.350 0.001 0.000 0.285 112 T C 0.863 175.566 174.700 0.005 0.000 1.005 112 T CA -0.795 61.290 62.100 -0.025 0.000 1.061 112 T CB 2.144 70.980 68.868 -0.054 0.000 1.007 112 T HN -0.148 nan 8.240 nan 0.000 0.502 113 K N 0.738 121.144 120.400 0.011 0.000 2.103 113 K HA -0.094 4.227 4.320 0.001 0.000 0.207 113 K C 1.949 178.574 176.600 0.043 0.000 1.048 113 K CA 1.069 57.372 56.287 0.027 0.000 0.930 113 K CB -0.458 32.057 32.500 0.024 0.000 0.716 113 K HN 0.515 nan 8.250 nan 0.000 0.444 114 V N 1.245 121.181 119.914 0.036 0.000 2.287 114 V HA -0.300 3.821 4.120 0.001 0.000 0.248 114 V C 2.425 178.565 176.094 0.078 0.000 1.053 114 V CA 1.609 63.944 62.300 0.058 0.000 1.027 114 V CB -0.309 31.543 31.823 0.049 0.000 0.646 114 V HN 0.422 nan 8.190 nan 0.000 0.447 115 M N -0.813 118.830 119.600 0.072 0.000 2.288 115 M HA -0.036 4.445 4.480 0.001 0.000 0.266 115 M C 2.070 178.459 176.300 0.150 0.000 1.072 115 M CA 1.354 56.734 55.300 0.134 0.000 1.132 115 M CB -1.036 31.633 32.600 0.115 0.000 1.386 115 M HN 0.309 nan 8.290 nan 0.000 0.432 116 K N -0.339 120.123 120.400 0.104 0.000 2.209 116 K HA -0.081 4.240 4.320 0.001 0.000 0.204 116 K C 1.943 178.585 176.600 0.069 0.000 1.048 116 K CA 1.136 57.477 56.287 0.090 0.000 0.940 116 K CB -0.103 32.431 32.500 0.057 0.000 0.729 116 K HN 0.328 nan 8.250 nan 0.000 0.451 117 M N -0.158 119.493 119.600 0.085 0.000 2.248 117 M HA -0.016 4.465 4.480 0.001 0.000 0.265 117 M C 2.424 178.806 176.300 0.135 0.000 1.079 117 M CA 1.016 56.372 55.300 0.093 0.000 1.150 117 M CB -0.172 32.485 32.600 0.095 0.000 1.366 117 M HN 0.167 nan 8.290 nan 0.000 0.433 118 A N -0.146 122.769 122.820 0.159 0.000 1.892 118 A HA -0.276 4.044 4.320 0.001 0.000 0.218 118 A C 1.951 179.667 177.584 0.219 0.000 1.188 118 A CA 2.179 54.349 52.037 0.220 0.000 0.631 118 A CB -1.460 17.692 19.000 0.252 0.000 0.822 118 A HN 0.655 nan 8.150 nan 0.000 0.447 119 H N -0.924 118.096 119.070 -0.083 0.000 2.321 119 H HA -0.140 4.417 4.556 0.001 0.000 0.300 119 H C 1.491 176.687 175.328 -0.220 0.000 1.087 119 H CA 1.162 56.932 56.048 -0.463 0.000 1.319 119 H CB 0.003 29.359 29.762 -0.677 0.000 1.379 119 H HN 0.417 nan 8.280 nan 0.000 0.501 120 D N 0.069 120.388 120.400 -0.135 0.000 2.149 120 D HA -0.186 4.455 4.640 0.001 0.000 0.198 120 D C 1.901 178.188 176.300 -0.021 0.000 0.990 120 D CA 1.024 54.936 54.000 -0.146 0.000 0.839 120 D CB -0.555 40.196 40.800 -0.082 0.000 0.948 120 D HN 0.477 nan 8.370 nan 0.000 0.460 121 Y N 1.675 121.962 120.300 -0.020 0.000 2.089 121 Y HA -0.186 4.364 4.550 0.001 0.000 0.282 121 Y C 2.316 178.234 175.900 0.030 0.000 1.139 121 Y CA 1.398 59.510 58.100 0.020 0.000 1.123 121 Y CB -0.578 37.922 38.460 0.066 0.000 0.980 121 Y HN -0.124 nan 8.280 nan 0.000 0.493 122 L N -0.867 120.413 121.223 0.095 0.000 2.043 122 L HA -0.289 4.051 4.340 0.001 0.000 0.212 122 L C 2.349 179.189 176.870 -0.050 0.000 1.075 122 L CA 1.426 56.288 54.840 0.036 0.000 0.752 122 L CB -1.016 41.192 42.059 0.247 0.000 0.891 122 L HN 0.174 nan 8.230 nan 0.000 0.432 123 V N 0.093 119.974 119.914 -0.055 0.000 2.261 123 V HA -0.302 3.818 4.120 0.001 0.000 0.246 123 V C 2.717 178.745 176.094 -0.110 0.000 1.047 123 V CA 2.194 64.451 62.300 -0.073 0.000 1.015 123 V CB -0.775 30.966 31.823 -0.137 0.000 0.642 123 V HN 0.540 nan 8.190 nan 0.000 0.446 124 R N 0.829 121.239 120.500 -0.149 0.000 2.119 124 R HA -0.221 4.119 4.340 0.001 0.000 0.246 124 R C 1.929 178.118 176.300 -0.186 0.000 1.146 124 R CA 1.837 57.845 56.100 -0.154 0.000 0.962 124 R CB -0.281 29.930 30.300 -0.149 0.000 0.863 124 R HN 0.357 nan 8.270 nan 0.000 0.442 125 K N 0.588 120.817 120.400 -0.284 0.000 2.487 125 K HA -0.030 4.291 4.320 0.001 0.000 0.192 125 K C 0.248 176.771 176.600 -0.129 0.000 1.027 125 K CA 0.337 56.471 56.287 -0.255 0.000 1.054 125 K CB -0.190 32.056 32.500 -0.423 0.000 0.824 125 K HN 0.282 nan 8.250 nan 0.000 0.510 126 N N 2.053 120.699 118.700 -0.089 0.000 2.721 126 N HA -0.200 4.540 4.740 0.001 0.000 0.249 126 N C -0.088 175.420 175.510 -0.004 0.000 1.072 126 N CA 0.765 53.794 53.050 -0.035 0.000 0.710 126 N CB -1.022 37.446 38.487 -0.031 0.000 0.993 126 N HN 0.410 nan 8.380 nan 0.000 0.547 127 Q N -1.826 117.982 119.800 0.013 0.000 2.189 127 Q HA 0.489 4.829 4.340 0.001 0.000 0.223 127 Q C 0.027 176.119 176.000 0.153 0.000 0.828 127 Q CA 0.612 56.453 55.803 0.064 0.000 0.967 127 Q CB 1.003 29.777 28.738 0.061 0.000 1.139 127 Q HN 0.464 nan 8.270 nan 0.000 0.497 128 A N 0.814 123.737 122.820 0.171 0.000 2.556 128 A HA 0.554 4.875 4.320 0.001 0.000 0.294 128 A C -1.045 176.681 177.584 0.237 0.000 1.091 128 A CA -0.878 51.333 52.037 0.290 0.000 0.704 128 A CB 1.296 20.545 19.000 0.415 0.000 1.300 128 A HN -0.125 nan 8.150 nan 0.000 0.406 129 K N 1.324 121.900 120.400 0.294 0.000 2.382 129 K HA 0.255 4.575 4.320 0.001 0.000 0.275 129 K C -2.189 174.597 176.600 0.310 0.000 1.009 129 K CA -1.414 55.019 56.287 0.243 0.000 0.970 129 K CB 0.538 33.181 32.500 0.239 0.000 0.934 129 K HN 0.392 nan 8.250 nan 0.000 0.479 130 P HA 0.016 nan 4.420 nan 0.000 0.254 130 P C -0.220 177.173 177.300 0.154 0.000 1.494 130 P CA 0.027 63.207 63.100 0.133 0.000 0.961 130 P CB 0.169 31.887 31.700 0.031 0.000 1.493 131 T N -4.199 110.508 114.554 0.255 0.000 2.932 131 T HA 0.401 4.752 4.350 0.001 0.000 0.289 131 T C 1.136 176.022 174.700 0.310 0.000 1.039 131 T CA -0.917 61.319 62.100 0.226 0.000 1.024 131 T CB 2.302 71.256 68.868 0.143 0.000 1.090 131 T HN -0.209 nan 8.240 nan 0.000 0.496 132 R N 1.082 121.728 120.500 0.244 0.000 2.070 132 R HA -0.133 4.208 4.340 0.001 0.000 0.233 132 R C 2.326 178.722 176.300 0.160 0.000 1.137 132 R CA 2.261 58.481 56.100 0.200 0.000 0.945 132 R CB -0.534 29.853 30.300 0.144 0.000 0.845 132 R HN 0.909 nan 8.270 nan 0.000 0.430 133 N N 0.043 118.818 118.700 0.125 0.000 2.120 133 N HA -0.186 4.554 4.740 0.001 0.000 0.188 133 N C 0.877 176.451 175.510 0.106 0.000 1.024 133 N CA 1.504 54.611 53.050 0.095 0.000 0.852 133 N CB -0.481 38.047 38.487 0.068 0.000 1.003 133 N HN 0.209 nan 8.380 nan 0.000 0.424 134 D N 0.576 121.054 120.400 0.129 0.000 2.117 134 D HA -0.128 4.512 4.640 0.001 0.000 0.197 134 D C 1.662 178.068 176.300 0.177 0.000 0.987 134 D CA 0.698 54.782 54.000 0.140 0.000 0.829 134 D CB -0.564 40.324 40.800 0.146 0.000 0.961 134 D HN 0.226 nan 8.370 nan 0.000 0.460 135 F N 2.113 122.067 119.950 0.007 0.000 2.161 135 F HA -0.156 4.371 4.527 0.001 0.000 0.300 135 F C 2.216 178.040 175.800 0.040 0.000 1.089 135 F CA 1.318 59.282 58.000 -0.060 0.000 1.282 135 F CB -0.048 38.684 39.000 -0.447 0.000 1.010 135 F HN -0.207 nan 8.300 nan 0.000 0.485 136 K N -0.085 120.344 120.400 0.049 0.000 2.097 136 K HA -0.126 4.194 4.320 0.001 0.000 0.206 136 K C 1.970 178.630 176.600 0.101 0.000 1.049 136 K CA 1.632 57.938 56.287 0.033 0.000 0.933 136 K CB -0.301 32.243 32.500 0.073 0.000 0.717 136 K HN 0.238 nan 8.250 nan 0.000 0.442 137 V N 1.470 121.445 119.914 0.102 0.000 2.358 137 V HA -0.241 3.880 4.120 0.001 0.000 0.246 137 V C 2.557 178.751 176.094 0.167 0.000 1.047 137 V CA 1.911 64.293 62.300 0.136 0.000 1.035 137 V CB -0.486 31.390 31.823 0.087 0.000 0.658 137 V HN 0.480 nan 8.190 nan 0.000 0.452 138 Q N -0.499 119.353 119.800 0.087 0.000 2.061 138 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 138 Q C 2.182 178.241 176.000 0.098 0.000 0.984 138 Q CA 1.776 57.625 55.803 0.076 0.000 0.846 138 Q CB -0.078 28.686 28.738 0.042 0.000 0.902 138 Q HN 0.482 nan 8.270 nan 0.000 0.421 139 L N -0.359 120.879 121.223 0.026 0.000 2.093 139 L HA -0.155 4.186 4.340 0.001 0.000 0.208 139 L C 2.123 179.292 176.870 0.498 0.000 1.085 139 L CA 1.576 56.573 54.840 0.261 0.000 0.755 139 L CB -1.260 40.919 42.059 0.200 0.000 0.904 139 L HN 0.314 nan 8.230 nan 0.000 0.435 140 Y N 0.925 121.440 120.300 0.358 0.000 2.081 140 Y HA -0.324 4.227 4.550 0.001 0.000 0.280 140 Y C 2.549 178.697 175.900 0.414 0.000 1.163 140 Y CA 1.956 60.334 58.100 0.462 0.000 1.135 140 Y CB -0.075 38.550 38.460 0.275 0.000 0.970 140 Y HN 0.274 nan 8.280 nan 0.000 0.498 141 N N 0.353 119.361 118.700 0.513 0.000 2.188 141 N HA -0.168 4.573 4.740 0.001 0.000 0.184 141 N C 1.922 177.652 175.510 0.367 0.000 1.018 141 N CA 1.739 55.060 53.050 0.453 0.000 0.858 141 N CB -0.345 38.353 38.487 0.353 0.000 0.989 141 N HN 0.459 nan 8.380 nan 0.000 0.426 142 I N -1.123 119.541 120.570 0.156 0.000 2.226 142 I HA -0.219 3.951 4.170 0.001 0.000 0.245 142 I C 1.541 177.455 176.117 -0.339 0.000 1.100 142 I CA 1.291 62.479 61.300 -0.187 0.000 1.374 142 I CB -0.112 37.633 38.000 -0.426 0.000 1.057 142 I HN 0.177 nan 8.210 nan 0.000 0.413 143 W N -1.283 119.931 121.300 -0.143 0.000 2.792 143 W HA 0.162 4.822 4.660 0.001 0.000 0.262 143 W C 1.768 177.952 176.519 -0.559 0.000 1.212 143 W CA -0.130 56.985 57.345 -0.383 0.000 1.433 143 W CB 0.000 29.172 29.460 -0.480 0.000 1.004 143 W HN -0.131 nan 8.180 nan 0.000 0.608 144 F N -0.724 119.266 119.950 0.067 0.000 2.752 144 F HA 0.210 4.738 4.527 0.001 0.000 0.310 144 F C 1.263 176.976 175.800 -0.146 0.000 1.097 144 F CA -0.358 57.531 58.000 -0.185 0.000 1.238 144 F CB -0.359 38.227 39.000 -0.690 0.000 1.061 144 F HN -0.441 nan 8.300 nan 0.000 0.591 145 Q N 2.483 122.357 119.800 0.123 0.000 2.300 145 Q HA 0.166 4.506 4.340 0.001 0.000 0.280 145 Q C -0.607 175.358 176.000 -0.059 0.000 1.033 145 Q CA 0.461 56.355 55.803 0.151 0.000 0.903 145 Q CB 0.456 29.363 28.738 0.282 0.000 1.195 145 Q HN 0.348 nan 8.270 nan 0.000 0.386 146 L N 5.845 127.041 121.223 -0.045 0.000 2.397 146 L HA 0.342 4.682 4.340 0.001 0.000 0.271 146 L C -0.389 176.376 176.870 -0.176 0.000 1.148 146 L CA -0.552 54.202 54.840 -0.144 0.000 0.825 146 L CB 0.095 42.118 42.059 -0.059 0.000 1.117 146 L HN 0.755 nan 8.230 nan 0.000 0.456 147 Y N 0.058 120.194 120.300 -0.273 0.000 2.588 147 Y HA 0.709 5.260 4.550 0.001 0.000 0.343 147 Y C -0.663 175.173 175.900 -0.107 0.000 1.065 147 Y CA -1.459 56.492 58.100 -0.247 0.000 1.038 147 Y CB 1.490 39.690 38.460 -0.432 0.000 1.297 147 Y HN 0.420 nan 8.280 nan 0.000 0.467 148 S N 1.863 117.650 115.700 0.145 0.000 2.640 148 S HA 0.473 4.944 4.470 0.001 0.000 0.320 148 S C -0.516 174.201 174.600 0.195 0.000 1.097 148 S CA -1.112 57.148 58.200 0.100 0.000 1.092 148 S CB 1.132 64.368 63.200 0.059 0.000 0.988 148 S HN 0.682 nan 8.310 nan 0.000 0.470 149 R N 2.355 122.991 120.500 0.226 0.000 4.860 149 R HA 0.389 4.730 4.340 0.001 0.000 0.191 149 R C -0.037 176.359 176.300 0.159 0.000 1.936 149 R CA 0.091 56.339 56.100 0.247 0.000 1.609 149 R CB -0.901 29.648 30.300 0.415 0.000 1.392 149 R HN 0.859 nan 8.270 nan 0.000 0.844 150 A N 1.711 124.603 122.820 0.121 0.000 2.601 150 A HA 0.250 4.571 4.320 0.001 0.000 0.292 150 A C -2.709 174.917 177.584 0.070 0.000 1.284 150 A CA -1.130 50.955 52.037 0.081 0.000 0.893 150 A CB 0.857 19.894 19.000 0.061 0.000 1.440 150 A HN 0.020 nan 8.150 nan 0.000 0.510 151 P HA 0.503 nan 4.420 nan 0.000 0.276 151 P C 1.018 178.348 177.300 0.050 0.000 1.235 151 P CA 1.503 64.643 63.100 0.066 0.000 0.772 151 P CB 1.529 33.268 31.700 0.064 0.000 0.871 152 G N 2.443 111.272 108.800 0.048 0.000 2.561 152 G HA2 -0.208 3.753 3.960 0.001 0.000 0.203 152 G HA3 -0.208 3.753 3.960 0.001 0.000 0.203 152 G C 0.301 175.222 174.900 0.034 0.000 1.101 152 G CA 0.195 45.317 45.100 0.038 0.000 0.711 152 G HN 0.814 nan 8.290 nan 0.000 0.511 153 S N 1.455 117.176 115.700 0.035 0.000 2.593 153 S HA 0.632 5.103 4.470 0.001 0.000 0.269 153 S C 0.469 175.086 174.600 0.029 0.000 1.334 153 S CA -0.206 58.011 58.200 0.029 0.000 1.015 153 S CB 1.057 64.273 63.200 0.026 0.000 0.912 153 S HN 0.664 nan 8.310 nan 0.000 0.541 154 R N 1.316 121.828 120.500 0.020 0.000 2.537 154 R HA 0.220 4.561 4.340 0.001 0.000 0.280 154 R C -2.533 173.772 176.300 0.009 0.000 1.058 154 R CA -1.278 54.832 56.100 0.016 0.000 1.057 154 R CB -0.494 29.812 30.300 0.010 0.000 0.973 154 R HN 0.463 nan 8.270 nan 0.000 0.438 155 P HA -0.026 nan 4.420 nan 0.000 0.266 155 P C -0.403 176.869 177.300 -0.047 0.000 1.215 155 P CA 0.399 63.490 63.100 -0.014 0.000 0.763 155 P CB 0.557 32.255 31.700 -0.003 0.000 0.806 156 D N 0.625 120.969 120.400 -0.093 0.000 2.516 156 D HA 0.043 4.684 4.640 0.001 0.000 0.241 156 D C -0.193 176.039 176.300 -0.114 0.000 1.246 156 D CA -0.038 53.914 54.000 -0.079 0.000 0.808 156 D CB 0.199 40.967 40.800 -0.053 0.000 1.147 156 D HN 0.315 nan 8.370 nan 0.000 0.527 157 S N -0.588 114.970 115.700 -0.235 0.000 2.656 157 S HA 0.747 5.218 4.470 0.001 0.000 0.273 157 S C -0.414 173.902 174.600 -0.473 0.000 1.168 157 S CA -0.478 57.578 58.200 -0.240 0.000 0.817 157 S CB 1.880 64.957 63.200 -0.205 0.000 1.146 157 S HN 0.653 nan 8.310 nan 0.000 0.475 158 C N -1.107 118.029 119.300 -0.273 0.000 3.285 158 C HA 0.948 5.409 4.460 0.001 0.000 0.320 158 C C 1.766 176.597 174.990 -0.265 0.000 1.411 158 C CA 0.013 58.844 59.018 -0.311 0.000 1.429 158 C CB 0.643 28.356 27.740 -0.045 0.000 1.812 158 C HN 1.253 nan 8.230 nan 0.000 0.454 159 G N -0.232 108.425 108.800 -0.239 0.000 2.403 159 G HA2 -0.050 3.911 3.960 0.001 0.000 0.216 159 G HA3 -0.050 3.911 3.960 0.001 0.000 0.216 159 G C 1.049 175.935 174.900 -0.024 0.000 1.154 159 G CA 1.039 45.910 45.100 -0.383 0.000 0.784 159 G HN 0.854 nan 8.290 nan 0.000 0.538 160 F N 1.511 121.545 119.950 0.140 0.000 2.120 160 F HA -0.150 4.377 4.527 0.001 0.000 0.300 160 F C 2.533 178.405 175.800 0.120 0.000 1.095 160 F CA 2.292 60.455 58.000 0.272 0.000 1.249 160 F CB -0.001 38.961 39.000 -0.063 0.000 0.995 160 F HN 0.321 nan 8.300 nan 0.000 0.480 161 E N -0.758 119.524 120.200 0.136 0.000 2.047 161 E HA -0.246 4.105 4.350 0.001 0.000 0.191 161 E C 2.133 178.659 176.600 -0.124 0.000 0.987 161 E CA 1.656 57.959 56.400 -0.161 0.000 0.799 161 E CB -0.508 29.022 29.700 -0.285 0.000 0.752 161 E HN 0.677 nan 8.360 nan 0.000 0.449 162 H N -0.663 118.265 119.070 -0.237 0.000 2.423 162 H HA -0.065 4.491 4.556 0.001 0.000 0.297 162 H C 2.227 177.417 175.328 -0.230 0.000 1.075 162 H CA 0.995 56.915 56.048 -0.214 0.000 1.342 162 H CB 0.386 30.045 29.762 -0.171 0.000 1.395 162 H HN 0.108 nan 8.280 nan 0.000 0.530 163 V N 0.175 119.979 119.914 -0.183 0.000 2.374 163 V HA -0.142 3.978 4.120 0.001 0.000 0.241 163 V C 1.726 177.543 176.094 -0.460 0.000 1.034 163 V CA 1.417 63.464 62.300 -0.423 0.000 1.037 163 V CB -0.297 31.148 31.823 -0.630 0.000 0.682 163 V HN 0.204 nan 8.190 nan 0.000 0.463 164 F N -0.837 118.975 119.950 -0.231 0.000 2.437 164 F HA 0.159 4.687 4.527 0.001 0.000 0.288 164 F C 2.109 177.715 175.800 -0.324 0.000 1.085 164 F CA 0.407 58.227 58.000 -0.300 0.000 1.430 164 F CB -0.697 37.909 39.000 -0.656 0.000 1.120 164 F HN -0.142 nan 8.300 nan 0.000 0.556 165 V N -0.246 119.506 119.914 -0.271 0.000 2.667 165 V HA 0.050 4.170 4.120 0.001 0.000 0.252 165 V C 2.036 177.996 176.094 -0.224 0.000 1.065 165 V CA 1.600 63.737 62.300 -0.271 0.000 1.083 165 V CB -0.993 30.515 31.823 -0.524 0.000 0.692 165 V HN 0.610 nan 8.190 nan 0.000 0.468 166 G N 0.647 109.330 108.800 -0.196 0.000 2.157 166 G HA2 -0.224 3.736 3.960 0.001 0.000 0.248 166 G HA3 -0.224 3.736 3.960 0.001 0.000 0.248 166 G C -0.022 174.729 174.900 -0.248 0.000 0.979 166 G CA 0.430 45.429 45.100 -0.168 0.000 0.650 166 G HN 0.596 nan 8.290 nan 0.000 0.529 167 E N -0.068 119.959 120.200 -0.289 0.000 2.367 167 E HA 0.724 5.074 4.350 0.001 0.000 0.273 167 E C 0.977 177.343 176.600 -0.390 0.000 0.903 167 E CA -0.092 56.116 56.400 -0.320 0.000 0.764 167 E CB 1.246 30.755 29.700 -0.319 0.000 1.252 167 E HN 0.369 nan 8.360 nan 0.000 0.446 168 S N 2.116 117.544 115.700 -0.454 0.000 2.556 168 S HA 0.236 4.706 4.470 0.001 0.000 0.216 168 S C -0.034 174.293 174.600 -0.454 0.000 0.970 168 S CA -0.222 57.525 58.200 -0.755 0.000 0.912 168 S CB -0.328 62.477 63.200 -0.658 0.000 0.790 168 S HN 0.414 nan 8.310 nan 0.000 0.504 169 K N 0.472 120.710 120.400 -0.270 0.000 2.579 169 K HA 0.355 4.675 4.320 0.001 0.000 0.257 169 K C -0.336 176.222 176.600 -0.071 0.000 0.950 169 K CA -0.752 55.449 56.287 -0.143 0.000 0.862 169 K CB 1.155 33.585 32.500 -0.118 0.000 1.317 169 K HN -0.052 nan 8.250 nan 0.000 0.436 170 R N 1.360 121.864 120.500 0.005 0.000 2.204 170 R HA -0.174 4.167 4.340 0.001 0.000 0.253 170 R C 1.266 177.599 176.300 0.055 0.000 1.172 170 R CA 2.667 58.811 56.100 0.074 0.000 0.994 170 R CB -0.153 30.210 30.300 0.105 0.000 0.874 170 R HN 0.875 nan 8.270 nan 0.000 0.462 171 G N -2.123 106.695 108.800 0.029 0.000 2.958 171 G HA2 -0.031 3.930 3.960 0.001 0.000 0.225 171 G HA3 -0.031 3.930 3.960 0.001 0.000 0.225 171 G C 0.827 175.753 174.900 0.044 0.000 1.036 171 G CA -0.375 44.753 45.100 0.046 0.000 0.880 171 G HN 0.132 nan 8.290 nan 0.000 0.557 172 Q N 1.038 120.842 119.800 0.007 0.000 2.096 172 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 172 Q C 1.724 177.733 176.000 0.014 0.000 0.982 172 Q CA 1.776 57.577 55.803 -0.003 0.000 0.850 172 Q CB -0.231 28.476 28.738 -0.052 0.000 0.901 172 Q HN 0.910 nan 8.270 nan 0.000 0.422 173 E N -1.773 118.408 120.200 -0.030 0.000 3.680 173 E HA -0.227 4.123 4.350 0.001 0.000 0.309 173 E C -0.483 175.917 176.600 -0.332 0.000 0.793 173 E CA 0.940 57.309 56.400 -0.052 0.000 1.083 173 E CB -1.271 28.602 29.700 0.289 0.000 1.548 173 E HN 0.193 nan 8.360 nan 0.000 0.456 174 M N 1.192 120.655 119.600 -0.227 0.000 2.144 174 M HA 0.382 4.863 4.480 0.001 0.000 0.356 174 M C 0.226 176.302 176.300 -0.373 0.000 1.217 174 M CA -0.117 55.007 55.300 -0.293 0.000 1.087 174 M CB 1.008 33.583 32.600 -0.043 0.000 1.609 174 M HN 0.105 nan 8.290 nan 0.000 0.467 175 M N 2.162 121.484 119.600 -0.463 0.000 2.144 175 M HA 0.284 4.764 4.480 0.001 0.000 0.356 175 M C 1.029 177.188 176.300 -0.235 0.000 1.217 175 M CA -0.105 54.951 55.300 -0.406 0.000 1.087 175 M CB 0.597 32.923 32.600 -0.457 0.000 1.609 175 M HN 0.849 nan 8.290 nan 0.000 0.467 176 G N 4.424 113.109 108.800 -0.193 0.000 3.639 176 G HA2 0.239 4.200 3.960 0.001 0.000 0.279 176 G HA3 0.239 4.200 3.960 0.001 0.000 0.279 176 G C 0.002 174.871 174.900 -0.052 0.000 1.312 176 G CA -0.210 44.817 45.100 -0.121 0.000 1.355 176 G HN 0.538 nan 8.290 nan 0.000 0.595 177 L N 1.153 122.328 121.223 -0.081 0.000 2.315 177 L HA 0.391 4.732 4.340 0.001 0.000 0.283 177 L C 0.048 176.993 176.870 0.125 0.000 1.089 177 L CA 0.214 55.087 54.840 0.056 0.000 0.833 177 L CB 0.111 42.220 42.059 0.083 0.000 1.170 177 L HN 0.308 nan 8.230 nan 0.000 0.442 178 H N 3.138 122.375 119.070 0.279 0.000 3.583 178 H HA 0.107 4.664 4.556 0.001 0.000 0.251 178 H C 0.378 175.962 175.328 0.426 0.000 1.060 178 H CA -0.261 56.000 56.048 0.355 0.000 1.159 178 H CB 0.892 30.830 29.762 0.293 0.000 1.496 178 H HN 0.601 nan 8.280 nan 0.000 0.540 179 N N 2.439 121.458 118.700 0.533 0.000 2.447 179 N HA -0.081 4.660 4.740 0.001 0.000 0.263 179 N C 1.454 177.239 175.510 0.459 0.000 1.226 179 N CA -0.039 53.329 53.050 0.530 0.000 0.906 179 N CB 0.596 39.423 38.487 0.566 0.000 1.060 179 N HN 0.482 nan 8.380 nan 0.000 0.468 180 W N 5.051 126.558 121.300 0.344 0.000 2.388 180 W HA -0.079 4.582 4.660 0.001 0.000 0.294 180 W C 0.804 177.465 176.519 0.235 0.000 1.212 180 W CA 0.289 57.801 57.345 0.279 0.000 1.271 180 W CB -0.897 28.666 29.460 0.171 0.000 1.126 180 W HN 0.262 nan 8.180 nan 0.000 0.535 181 V N 2.099 121.575 119.914 -0.731 0.000 2.295 181 V HA -0.352 3.768 4.120 0.001 0.000 0.246 181 V C 2.804 178.820 176.094 -0.131 0.000 1.049 181 V CA 2.772 64.635 62.300 -0.728 0.000 1.024 181 V CB -1.252 30.294 31.823 -0.462 0.000 0.648 181 V HN 0.218 nan 8.190 nan 0.000 0.447 182 Q N -0.075 119.750 119.800 0.042 0.000 2.124 182 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 182 Q C 1.956 178.006 176.000 0.083 0.000 0.977 182 Q CA 2.063 57.903 55.803 0.062 0.000 0.850 182 Q CB -0.613 28.183 28.738 0.095 0.000 0.901 182 Q HN 0.611 nan 8.270 nan 0.000 0.429 183 F N -0.324 119.633 119.950 0.011 0.000 2.043 183 F HA -0.348 4.179 4.527 0.001 0.000 0.297 183 F C 2.061 177.871 175.800 0.016 0.000 1.121 183 F CA 1.958 59.953 58.000 -0.008 0.000 1.199 183 F CB -0.547 38.539 39.000 0.144 0.000 0.968 183 F HN 0.309 nan 8.300 nan 0.000 0.478 184 Y N 1.194 121.593 120.300 0.164 0.000 2.114 184 Y HA -0.288 4.262 4.550 0.001 0.000 0.282 184 Y C 1.963 177.809 175.900 -0.090 0.000 1.165 184 Y CA 2.149 60.119 58.100 -0.217 0.000 1.148 184 Y CB -0.859 37.125 38.460 -0.794 0.000 0.972 184 Y HN 0.157 nan 8.280 nan 0.000 0.504 185 L N -0.387 120.646 121.223 -0.316 0.000 2.072 185 L HA -0.200 4.140 4.340 0.001 0.000 0.205 185 L C 2.582 179.323 176.870 -0.216 0.000 1.079 185 L CA 1.214 55.835 54.840 -0.366 0.000 0.752 185 L CB -0.683 41.264 42.059 -0.187 0.000 0.906 185 L HN 0.190 nan 8.230 nan 0.000 0.436 186 Q N -0.052 119.677 119.800 -0.119 0.000 2.167 186 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 186 Q C 1.992 177.931 176.000 -0.101 0.000 0.970 186 Q CA 1.356 57.127 55.803 -0.053 0.000 0.855 186 Q CB -0.060 28.692 28.738 0.024 0.000 0.911 186 Q HN 0.577 nan 8.270 nan 0.000 0.438 187 E N 1.032 121.141 120.200 -0.150 0.000 2.072 187 E HA -0.149 4.201 4.350 0.001 0.000 0.190 187 E C 1.891 178.465 176.600 -0.043 0.000 0.982 187 E CA 0.743 57.093 56.400 -0.084 0.000 0.803 187 E CB 0.132 29.860 29.700 0.048 0.000 0.755 187 E HN 0.112 nan 8.360 nan 0.000 0.453 188 K N 0.525 120.847 120.400 -0.130 0.000 2.209 188 K HA -0.130 4.190 4.320 0.001 0.000 0.204 188 K C 1.860 178.402 176.600 -0.097 0.000 1.048 188 K CA 1.349 57.550 56.287 -0.145 0.000 0.940 188 K CB 0.022 32.303 32.500 -0.364 0.000 0.729 188 K HN 0.127 nan 8.250 nan 0.000 0.451 189 R N 0.104 120.545 120.500 -0.099 0.000 2.388 189 R HA 0.113 4.454 4.340 0.001 0.000 0.247 189 R C -0.291 175.970 176.300 -0.065 0.000 0.931 189 R CA 0.039 56.098 56.100 -0.069 0.000 1.082 189 R CB -0.007 30.256 30.300 -0.062 0.000 1.135 189 R HN -0.029 nan 8.270 nan 0.000 0.525 190 K N 0.165 120.529 120.400 -0.060 0.000 3.230 190 K HA -0.175 4.146 4.320 0.001 0.000 0.285 190 K C -0.154 176.371 176.600 -0.124 0.000 1.196 190 K CA 0.824 57.072 56.287 -0.065 0.000 0.838 190 K CB -1.343 31.126 32.500 -0.052 0.000 1.262 190 K HN 0.265 nan 8.250 nan 0.000 0.492 191 N N 0.453 119.066 118.700 -0.146 0.000 2.368 191 N HA 0.128 4.869 4.740 0.001 0.000 0.176 191 N C 0.606 176.002 175.510 -0.190 0.000 1.021 191 N CA 0.645 53.516 53.050 -0.299 0.000 0.888 191 N CB 0.336 38.635 38.487 -0.313 0.000 0.995 191 N HN 0.303 nan 8.380 nan 0.000 0.437 192 I N 0.865 121.395 120.570 -0.066 0.000 2.396 192 I HA 0.072 4.242 4.170 0.001 0.000 0.292 192 I C -0.501 175.615 176.117 -0.001 0.000 0.999 192 I CA -0.498 60.774 61.300 -0.046 0.000 1.310 192 I CB 1.142 38.910 38.000 -0.386 0.000 1.404 192 I HN -0.110 nan 8.210 nan 0.000 0.496 193 D N 6.029 126.490 120.400 0.101 0.000 2.453 193 D HA 0.109 4.749 4.640 0.001 0.000 0.238 193 D C -0.876 175.578 176.300 0.256 0.000 1.088 193 D CA -0.407 53.674 54.000 0.135 0.000 0.854 193 D CB 0.614 41.461 40.800 0.079 0.000 1.076 193 D HN 0.225 nan 8.370 nan 0.000 0.533 194 Y N 4.100 124.519 120.300 0.198 0.000 2.537 194 Y HA 0.157 4.708 4.550 0.001 0.000 0.339 194 Y C 0.712 176.762 175.900 0.250 0.000 1.066 194 Y CA 0.048 58.342 58.100 0.323 0.000 1.357 194 Y CB 0.827 39.524 38.460 0.395 0.000 1.175 194 Y HN 0.214 nan 8.280 nan 0.000 0.525 195 K N 4.441 124.649 120.400 -0.319 0.000 2.356 195 K HA 0.396 4.717 4.320 0.001 0.000 0.195 195 K C 0.636 176.920 176.600 -0.526 0.000 1.037 195 K CA 0.707 56.803 56.287 -0.317 0.000 1.014 195 K CB -0.012 32.407 32.500 -0.135 0.000 0.815 195 K HN 0.914 nan 8.250 nan 0.000 0.507 196 G N 1.009 109.177 108.800 -1.053 0.000 2.347 196 G HA2 0.005 3.965 3.960 0.001 0.000 0.477 196 G HA3 0.005 3.965 3.960 0.001 0.000 0.477 196 G C -1.365 173.461 174.900 -0.124 0.000 1.349 196 G CA -0.769 43.994 45.100 -0.561 0.000 1.000 196 G HN 0.089 nan 8.290 nan 0.000 0.605 197 Y N -1.288 119.074 120.300 0.104 0.000 2.458 197 Y HA 0.843 5.394 4.550 0.001 0.000 0.322 197 Y C 0.031 175.971 175.900 0.067 0.000 1.259 197 Y CA -1.609 56.582 58.100 0.151 0.000 1.302 197 Y CB 1.433 40.000 38.460 0.177 0.000 1.314 197 Y HN 0.577 nan 8.280 nan 0.000 0.509 198 V N 1.805 121.788 119.914 0.115 0.000 2.540 198 V HA 0.724 4.844 4.120 0.001 0.000 0.302 198 V C -0.441 175.739 176.094 0.144 0.000 1.035 198 V CA -0.886 61.421 62.300 0.013 0.000 0.873 198 V CB 1.176 33.008 31.823 0.015 0.000 0.992 198 V HN 1.086 nan 8.190 nan 0.000 0.428 199 A N 4.802 127.670 122.820 0.081 0.000 2.260 199 A HA 0.633 4.953 4.320 0.001 0.000 0.314 199 A C 0.367 177.978 177.584 0.046 0.000 1.257 199 A CA -0.771 51.332 52.037 0.109 0.000 0.871 199 A CB 0.213 19.286 19.000 0.121 0.000 1.166 199 A HN 0.965 nan 8.150 nan 0.000 0.522 200 R N 2.937 123.470 120.500 0.056 0.000 2.808 200 R HA 0.026 4.367 4.340 0.001 0.000 0.248 200 R C 0.726 177.044 176.300 0.029 0.000 1.539 200 R CA 0.082 56.205 56.100 0.038 0.000 1.071 200 R CB -0.363 29.965 30.300 0.046 0.000 1.172 200 R HN 0.869 nan 8.270 nan 0.000 0.579 201 Q N 2.480 122.287 119.800 0.012 0.000 2.050 201 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 201 Q C 0.584 176.589 176.000 0.009 0.000 0.980 201 Q CA 1.635 57.440 55.803 0.003 0.000 0.840 201 Q CB 0.059 28.777 28.738 -0.032 0.000 0.898 201 Q HN 0.754 nan 8.270 nan 0.000 0.424 202 N N 0.926 119.629 118.700 0.006 0.000 2.617 202 N HA -0.061 4.679 4.740 0.001 0.000 0.198 202 N C -0.082 175.434 175.510 0.009 0.000 1.317 202 N CA -0.114 52.940 53.050 0.005 0.000 0.892 202 N CB 0.098 38.588 38.487 0.004 0.000 1.041 202 N HN 0.263 nan 8.380 nan 0.000 0.450 203 K N -0.361 120.048 120.400 0.016 0.000 2.679 203 K HA 0.273 4.594 4.320 0.001 0.000 0.280 203 K C 0.304 176.912 176.600 0.013 0.000 1.040 203 K CA -0.666 55.630 56.287 0.015 0.000 1.002 203 K CB 0.204 32.721 32.500 0.027 0.000 1.276 203 K HN -0.260 nan 8.250 nan 0.000 0.492 204 S N -0.204 115.502 115.700 0.009 0.000 2.610 204 S HA 0.121 4.591 4.470 0.001 0.000 0.273 204 S C -0.142 174.468 174.600 0.017 0.000 1.274 204 S CA -0.807 57.396 58.200 0.006 0.000 1.023 204 S CB 0.568 63.763 63.200 -0.008 0.000 0.962 204 S HN 0.487 nan 8.310 nan 0.000 0.523 205 R N 3.151 123.660 120.500 0.015 0.000 2.484 205 R HA 0.182 4.523 4.340 0.001 0.000 0.293 205 R C -2.290 173.990 176.300 -0.034 0.000 1.023 205 R CA -1.247 54.864 56.100 0.017 0.000 1.037 205 R CB 0.113 30.426 30.300 0.022 0.000 0.951 205 R HN 0.530 nan 8.270 nan 0.000 0.418 206 P HA 0.056 nan 4.420 nan 0.000 0.276 206 P C -0.791 176.399 177.300 -0.183 0.000 1.230 206 P CA -0.251 62.783 63.100 -0.110 0.000 0.776 206 P CB 0.823 32.449 31.700 -0.124 0.000 0.888 207 D N 0.901 121.235 120.400 -0.111 0.000 2.494 207 D HA 0.038 4.678 4.640 0.001 0.000 0.259 207 D C 0.976 177.207 176.300 -0.115 0.000 1.109 207 D CA -0.720 53.211 54.000 -0.115 0.000 1.040 207 D CB 0.531 41.288 40.800 -0.072 0.000 1.175 207 D HN 0.482 nan 8.370 nan 0.000 0.584 208 E N -0.803 119.330 120.200 -0.111 0.000 2.463 208 E HA -0.166 4.184 4.350 0.001 0.000 0.201 208 E C -0.171 176.371 176.600 -0.096 0.000 1.045 208 E CA 0.807 57.136 56.400 -0.118 0.000 0.872 208 E CB -0.221 29.407 29.700 -0.121 0.000 0.797 208 E HN 0.315 nan 8.360 nan 0.000 0.538 209 D N 1.085 121.446 120.400 -0.065 0.000 2.395 209 D HA 0.066 4.707 4.640 0.001 0.000 0.213 209 D C -0.364 175.958 176.300 0.035 0.000 1.110 209 D CA -0.083 53.896 54.000 -0.035 0.000 0.835 209 D CB 0.117 40.892 40.800 -0.041 0.000 0.965 209 D HN 0.151 nan 8.370 nan 0.000 0.505 210 D N 1.383 121.804 120.400 0.035 0.000 2.455 210 D HA 0.010 4.650 4.640 0.001 0.000 0.241 210 D C 1.222 177.561 176.300 0.064 0.000 1.138 210 D CA 0.439 54.503 54.000 0.107 0.000 0.877 210 D CB 1.362 42.205 40.800 0.071 0.000 1.187 210 D HN 0.102 nan 8.370 nan 0.000 0.451 211 Q N 0.533 120.395 119.800 0.104 0.000 2.282 211 Q HA 0.145 4.485 4.340 0.001 0.000 0.206 211 Q C -0.206 175.718 176.000 -0.127 0.000 0.878 211 Q CA 0.167 56.006 55.803 0.060 0.000 0.944 211 Q CB 1.505 30.468 28.738 0.374 0.000 1.100 211 Q HN 0.202 nan 8.270 nan 0.000 0.509 212 V N 1.493 121.115 119.914 -0.486 0.000 2.638 212 V HA 0.516 4.637 4.120 0.001 0.000 0.306 212 V C -0.634 175.314 176.094 -0.243 0.000 1.052 212 V CA -0.571 61.448 62.300 -0.468 0.000 0.885 212 V CB 2.464 33.808 31.823 -0.799 0.000 0.999 212 V HN 0.099 nan 8.190 nan 0.000 0.424 213 L N 3.518 124.677 121.223 -0.107 0.000 2.472 213 L HA 0.515 4.856 4.340 0.001 0.000 0.260 213 L C -0.423 176.487 176.870 0.067 0.000 0.963 213 L CA -0.479 54.357 54.840 -0.006 0.000 0.829 213 L CB 2.682 44.728 42.059 -0.021 0.000 1.348 213 L HN 0.589 nan 8.230 nan 0.000 0.408 214 N N 3.275 122.049 118.700 0.122 0.000 2.420 214 N HA 0.387 5.127 4.740 0.001 0.000 0.249 214 N C -1.357 174.291 175.510 0.230 0.000 1.033 214 N CA -0.526 52.619 53.050 0.159 0.000 0.944 214 N CB 1.048 39.615 38.487 0.133 0.000 1.113 214 N HN 0.155 nan 8.380 nan 0.000 0.502 215 L N 2.052 123.433 121.223 0.264 0.000 2.342 215 L HA 0.452 4.793 4.340 0.001 0.000 0.271 215 L C 0.044 177.113 176.870 0.332 0.000 1.008 215 L CA -0.420 54.669 54.840 0.416 0.000 0.818 215 L CB 1.729 44.108 42.059 0.534 0.000 1.296 215 L HN 0.539 nan 8.230 nan 0.000 0.427 216 Q N 2.510 122.510 119.800 0.334 0.000 2.323 216 Q HA 0.667 5.008 4.340 0.001 0.000 0.271 216 Q C -1.812 174.300 176.000 0.187 0.000 1.048 216 Q CA -0.506 55.334 55.803 0.060 0.000 0.792 216 Q CB 2.214 30.922 28.738 -0.050 0.000 1.280 216 Q HN 0.449 nan 8.270 nan 0.000 0.441 217 F N -0.184 119.851 119.950 0.142 0.000 2.626 217 F HA 0.532 5.060 4.527 0.001 0.000 0.311 217 F C -0.885 174.955 175.800 0.066 0.000 1.088 217 F CA -1.148 56.921 58.000 0.114 0.000 0.949 217 F CB 1.246 40.322 39.000 0.127 0.000 1.322 217 F HN 0.360 nan 8.300 nan 0.000 0.461 218 N N 1.550 120.384 118.700 0.224 0.000 2.455 218 N HA 0.086 4.827 4.740 0.001 0.000 0.280 218 N C -1.591 174.081 175.510 0.270 0.000 1.055 218 N CA -0.640 52.502 53.050 0.154 0.000 0.961 218 N CB 1.138 39.664 38.487 0.066 0.000 1.121 218 N HN 0.727 nan 8.380 nan 0.000 0.476 219 W N 4.679 126.034 121.300 0.093 0.000 2.291 219 W HA 0.234 4.894 4.660 0.001 0.000 0.312 219 W C -0.497 176.038 176.519 0.026 0.000 1.061 219 W CA -0.576 56.819 57.345 0.083 0.000 1.296 219 W CB 0.114 29.628 29.460 0.090 0.000 1.223 219 W HN 0.623 nan 8.180 nan 0.000 0.421 220 K N 5.076 125.075 120.400 -0.668 0.000 3.451 220 K HA -0.300 4.021 4.320 0.001 0.000 0.273 220 K C 0.412 176.867 176.600 -0.242 0.000 0.944 220 K CA 1.496 57.450 56.287 -0.555 0.000 0.734 220 K CB -0.926 31.106 32.500 -0.780 0.000 1.437 220 K HN 0.744 nan 8.250 nan 0.000 0.454 221 E N -2.285 117.835 120.200 -0.134 0.000 2.971 221 E HA -0.269 4.082 4.350 0.001 0.000 0.271 221 E C -0.134 176.451 176.600 -0.025 0.000 1.053 221 E CA 1.593 57.957 56.400 -0.061 0.000 0.817 221 E CB -0.545 29.116 29.700 -0.064 0.000 1.410 221 E HN 0.487 nan 8.360 nan 0.000 0.445 222 M N 0.658 120.262 119.600 0.006 0.000 2.108 222 M HA 0.228 4.708 4.480 0.001 0.000 0.354 222 M C -0.538 175.790 176.300 0.047 0.000 1.229 222 M CA -0.608 54.721 55.300 0.049 0.000 1.081 222 M CB 1.290 33.969 32.600 0.131 0.000 1.606 222 M HN 0.023 nan 8.290 nan 0.000 0.467 223 V N 6.599 126.518 119.914 0.010 0.000 2.470 223 V HA 0.334 4.455 4.120 0.001 0.000 0.276 223 V C -0.595 175.475 176.094 -0.040 0.000 1.040 223 V CA -0.037 62.253 62.300 -0.017 0.000 1.008 223 V CB 0.358 32.164 31.823 -0.028 0.000 0.990 223 V HN 0.921 nan 8.190 nan 0.000 0.477 224 K N 8.363 128.709 120.400 -0.089 0.000 2.244 224 K HA 0.622 4.942 4.320 0.001 0.000 0.260 224 K C -2.617 173.855 176.600 -0.213 0.000 0.951 224 K CA -2.248 53.943 56.287 -0.160 0.000 0.826 224 K CB 1.980 34.335 32.500 -0.242 0.000 1.108 224 K HN 0.569 nan 8.250 nan 0.000 0.433 225 P HA -0.122 nan 4.420 nan 0.000 0.266 225 P C 0.073 177.255 177.300 -0.197 0.000 1.193 225 P CA -0.307 62.703 63.100 -0.151 0.000 0.770 225 P CB 0.552 32.181 31.700 -0.117 0.000 0.836 226 V N 2.191 122.029 119.914 -0.127 0.000 2.902 226 V HA 0.187 4.308 4.120 0.001 0.000 0.297 226 V C 0.657 176.703 176.094 -0.079 0.000 1.230 226 V CA 1.525 63.775 62.300 -0.083 0.000 1.344 226 V CB -0.332 31.484 31.823 -0.011 0.000 0.889 226 V HN 0.898 nan 8.190 nan 0.000 0.515 227 G N 4.383 113.165 108.800 -0.030 0.000 2.612 227 G HA2 0.605 4.565 3.960 0.001 0.000 0.298 227 G HA3 0.605 4.565 3.960 0.001 0.000 0.298 227 G C -0.934 174.105 174.900 0.231 0.000 1.336 227 G CA -0.446 44.697 45.100 0.071 0.000 0.953 227 G HN 0.925 nan 8.290 nan 0.000 0.482 228 S N -0.042 115.844 115.700 0.310 0.000 2.586 228 S HA 0.740 5.211 4.470 0.001 0.000 0.274 228 S C -0.007 174.751 174.600 0.263 0.000 1.281 228 S CA -0.451 57.864 58.200 0.191 0.000 1.035 228 S CB 1.443 64.678 63.200 0.058 0.000 0.962 228 S HN 0.612 nan 8.310 nan 0.000 0.512 229 S N 1.417 117.192 115.700 0.125 0.000 2.547 229 S HA 0.522 4.993 4.470 0.001 0.000 0.281 229 S C -0.800 173.796 174.600 -0.008 0.000 1.118 229 S CA -0.763 57.533 58.200 0.162 0.000 0.947 229 S CB 0.501 63.876 63.200 0.291 0.000 1.053 229 S HN 0.488 nan 8.310 nan 0.000 0.482 230 F N 2.679 122.741 119.950 0.187 0.000 2.607 230 F HA 0.238 4.766 4.527 0.001 0.000 0.374 230 F C 0.550 176.368 175.800 0.029 0.000 1.104 230 F CA -0.151 57.923 58.000 0.123 0.000 1.296 230 F CB 0.209 39.354 39.000 0.241 0.000 1.085 230 F HN 0.282 nan 8.300 nan 0.000 0.584 231 I N 1.948 122.514 120.570 -0.007 0.000 2.498 231 I HA 0.373 4.544 4.170 0.001 0.000 0.290 231 I C 0.855 176.483 176.117 -0.816 0.000 1.032 231 I CA -0.490 60.520 61.300 -0.484 0.000 1.073 231 I CB 0.896 38.672 38.000 -0.374 0.000 1.251 231 I HN 0.758 nan 8.210 nan 0.000 0.426 232 G N 4.851 112.530 108.800 -1.868 0.000 2.347 232 G HA2 -0.249 3.711 3.960 0.001 0.000 0.247 232 G HA3 -0.249 3.711 3.960 0.001 0.000 0.247 232 G C 0.465 175.076 174.900 -0.481 0.000 1.037 232 G CA 0.152 44.461 45.100 -1.318 0.000 0.622 232 G HN 0.480 nan 8.290 nan 0.000 0.521 233 V N 2.747 122.431 119.914 -0.384 0.000 2.843 233 V HA 0.313 4.434 4.120 0.001 0.000 0.305 233 V C 1.503 177.669 176.094 0.121 0.000 1.120 233 V CA 0.873 63.031 62.300 -0.236 0.000 1.254 233 V CB 1.045 32.701 31.823 -0.279 0.000 0.901 233 V HN 1.217 nan 8.190 nan 0.000 0.503 234 S N 5.265 120.924 115.700 -0.069 0.000 2.603 234 S HA 0.299 4.769 4.470 0.001 0.000 0.268 234 S C -1.728 172.632 174.600 -0.400 0.000 1.317 234 S CA -1.100 56.952 58.200 -0.247 0.000 1.012 234 S CB 1.111 64.166 63.200 -0.241 0.000 0.926 234 S HN 0.551 nan 8.310 nan 0.000 0.539 235 P HA -0.180 nan 4.420 nan 0.000 0.216 235 P C 1.624 178.660 177.300 -0.439 0.000 1.153 235 P CA 1.370 63.937 63.100 -0.887 0.000 0.858 235 P CB -0.039 30.892 31.700 -1.282 0.000 0.789 236 E N -0.572 119.425 120.200 -0.340 0.000 2.204 236 E HA -0.209 4.141 4.350 0.001 0.000 0.195 236 E C 1.992 178.554 176.600 -0.064 0.000 0.990 236 E CA 1.053 57.340 56.400 -0.189 0.000 0.821 236 E CB -1.536 28.039 29.700 -0.210 0.000 0.750 236 E HN 0.301 nan 8.360 nan 0.000 0.477 237 F N 2.626 122.433 119.950 -0.239 0.000 2.051 237 F HA -0.139 4.388 4.527 0.001 0.000 0.296 237 F C 2.179 177.781 175.800 -0.329 0.000 1.122 237 F CA 2.057 59.893 58.000 -0.273 0.000 1.201 237 F CB -0.036 38.750 39.000 -0.356 0.000 0.978 237 F HN -0.103 nan 8.300 nan 0.000 0.472 238 E N -0.278 119.737 120.200 -0.308 0.000 2.085 238 E HA -0.272 4.078 4.350 0.001 0.000 0.194 238 E C 2.133 178.518 176.600 -0.359 0.000 0.994 238 E CA 1.656 57.752 56.400 -0.506 0.000 0.801 238 E CB -0.665 29.040 29.700 0.007 0.000 0.743 238 E HN 0.546 nan 8.360 nan 0.000 0.453 239 F N 1.689 121.564 119.950 -0.125 0.000 2.126 239 F HA -0.208 4.320 4.527 0.001 0.000 0.299 239 F C 2.301 178.089 175.800 -0.020 0.000 1.096 239 F CA 1.382 59.387 58.000 0.008 0.000 1.255 239 F CB -0.217 38.711 39.000 -0.120 0.000 0.997 239 F HN -0.043 nan 8.300 nan 0.000 0.479 240 A N 0.798 123.639 122.820 0.034 0.000 1.865 240 A HA -0.160 4.161 4.320 0.001 0.000 0.217 240 A C 2.305 179.768 177.584 -0.202 0.000 1.191 240 A CA 1.877 53.895 52.037 -0.033 0.000 0.623 240 A CB -1.166 17.766 19.000 -0.113 0.000 0.826 240 A HN 0.460 nan 8.150 nan 0.000 0.444 241 L N -2.008 118.848 121.223 -0.611 0.000 2.017 241 L HA -0.218 4.122 4.340 0.001 0.000 0.208 241 L C 2.693 179.432 176.870 -0.219 0.000 1.073 241 L CA 1.807 56.172 54.840 -0.792 0.000 0.745 241 L CB -1.041 40.227 42.059 -1.318 0.000 0.894 241 L HN 0.548 nan 8.230 nan 0.000 0.432 242 Y N 0.211 120.481 120.300 -0.050 0.000 2.200 242 Y HA -0.223 4.328 4.550 0.001 0.000 0.290 242 Y C 2.917 178.905 175.900 0.147 0.000 1.137 242 Y CA 1.122 59.271 58.100 0.083 0.000 1.163 242 Y CB -0.598 37.980 38.460 0.196 0.000 0.988 242 Y HN 0.180 nan 8.280 nan 0.000 0.518 243 T N 0.970 115.719 114.554 0.326 0.000 2.622 243 T HA -0.230 4.121 4.350 0.001 0.000 0.266 243 T C 1.862 176.768 174.700 0.344 0.000 1.047 243 T CA 1.785 64.066 62.100 0.303 0.000 1.159 243 T CB -0.639 68.375 68.868 0.242 0.000 0.863 243 T HN 0.219 nan 8.240 nan 0.000 0.422 244 I N 0.844 121.601 120.570 0.313 0.000 2.091 244 I HA -0.242 3.928 4.170 0.001 0.000 0.240 244 I C 2.533 178.836 176.117 0.311 0.000 1.046 244 I CA 1.375 62.883 61.300 0.346 0.000 1.306 244 I CB -0.621 37.591 38.000 0.354 0.000 1.018 244 I HN 0.098 nan 8.210 nan 0.000 0.404 245 V N 0.350 120.449 119.914 0.309 0.000 2.343 245 V HA -0.303 3.818 4.120 0.001 0.000 0.247 245 V C 2.226 178.416 176.094 0.160 0.000 1.051 245 V CA 1.896 64.337 62.300 0.234 0.000 1.036 245 V CB -0.779 31.195 31.823 0.251 0.000 0.654 245 V HN 0.369 nan 8.190 nan 0.000 0.451 246 F N 0.460 120.442 119.950 0.053 0.000 2.087 246 F HA -0.238 4.289 4.527 0.001 0.000 0.299 246 F C 1.957 177.753 175.800 -0.006 0.000 1.100 246 F CA 1.761 59.744 58.000 -0.028 0.000 1.226 246 F CB -0.189 38.745 39.000 -0.110 0.000 0.983 246 F HN 0.058 nan 8.300 nan 0.000 0.479 247 L N 0.066 121.302 121.223 0.021 0.000 2.478 247 L HA 0.078 4.418 4.340 0.001 0.000 0.223 247 L C 2.561 179.399 176.870 -0.054 0.000 1.140 247 L CA 1.304 56.117 54.840 -0.046 0.000 0.842 247 L CB -2.288 39.869 42.059 0.164 0.000 0.953 247 L HN 0.303 nan 8.230 nan 0.000 0.452 248 A N -1.723 121.092 122.820 -0.009 0.000 2.067 248 A HA 0.050 4.371 4.320 0.001 0.000 0.219 248 A C 1.418 178.968 177.584 -0.057 0.000 1.158 248 A CA 1.210 53.253 52.037 0.010 0.000 0.661 248 A CB -0.005 19.026 19.000 0.052 0.000 0.801 248 A HN 0.397 nan 8.150 nan 0.000 0.452 249 S N -3.632 111.987 115.700 -0.134 0.000 2.643 249 S HA 0.494 4.964 4.470 0.001 0.000 0.270 249 S C -0.422 174.042 174.600 -0.228 0.000 1.166 249 S CA -0.281 57.833 58.200 -0.144 0.000 0.815 249 S CB 1.360 64.496 63.200 -0.106 0.000 1.139 249 S HN 0.130 nan 8.310 nan 0.000 0.472 250 Q N 0.330 120.023 119.800 -0.180 0.000 2.185 250 Q HA 0.372 4.712 4.340 0.001 0.000 0.234 250 Q C 1.159 177.067 176.000 -0.153 0.000 0.819 250 Q CA 0.064 55.751 55.803 -0.193 0.000 0.961 250 Q CB 0.329 28.978 28.738 -0.148 0.000 1.140 250 Q HN 0.738 nan 8.270 nan 0.000 0.492 251 E N 1.474 121.599 120.200 -0.125 0.000 2.393 251 E HA -0.302 4.049 4.350 0.001 0.000 0.201 251 E C 0.587 177.124 176.600 -0.105 0.000 1.025 251 E CA 1.482 57.822 56.400 -0.099 0.000 0.856 251 E CB 0.106 29.758 29.700 -0.079 0.000 0.771 251 E HN 0.314 nan 8.360 nan 0.000 0.526 252 K N -1.745 118.578 120.400 -0.127 0.000 3.578 252 K HA -0.203 4.117 4.320 0.001 0.000 0.270 252 K C -0.354 176.183 176.600 -0.104 0.000 1.003 252 K CA 1.524 57.736 56.287 -0.125 0.000 1.128 252 K CB -0.958 31.462 32.500 -0.134 0.000 1.341 252 K HN 0.150 nan 8.250 nan 0.000 0.499 253 M N 1.816 121.365 119.600 -0.086 0.000 2.267 253 M HA 0.332 4.813 4.480 0.001 0.000 0.289 253 M C -1.362 174.899 176.300 -0.066 0.000 1.043 253 M CA -0.532 54.725 55.300 -0.071 0.000 0.928 253 M CB 2.353 34.919 32.600 -0.057 0.000 1.613 253 M HN 0.199 nan 8.290 nan 0.000 0.450 254 S N 3.101 118.764 115.700 -0.063 0.000 2.557 254 S HA 0.598 5.068 4.470 0.001 0.000 0.291 254 S C -0.770 173.804 174.600 -0.044 0.000 1.116 254 S CA -0.805 57.366 58.200 -0.048 0.000 0.992 254 S CB 1.740 64.917 63.200 -0.038 0.000 1.028 254 S HN 0.641 nan 8.310 nan 0.000 0.484 255 R N 2.149 122.629 120.500 -0.033 0.000 2.477 255 R HA 0.259 4.600 4.340 0.001 0.000 0.285 255 R C -0.963 175.333 176.300 -0.006 0.000 1.415 255 R CA -0.651 55.433 56.100 -0.027 0.000 1.446 255 R CB 0.837 31.121 30.300 -0.027 0.000 1.110 255 R HN 0.456 nan 8.270 nan 0.000 0.590 256 E N 2.279 122.489 120.200 0.016 0.000 2.257 256 E HA 0.088 4.438 4.350 0.001 0.000 0.278 256 E C -0.013 176.608 176.600 0.035 0.000 1.049 256 E CA -0.263 56.149 56.400 0.019 0.000 0.876 256 E CB 1.726 31.453 29.700 0.046 0.000 1.035 256 E HN 0.132 nan 8.360 nan 0.000 0.419 257 V N 4.151 124.066 119.914 0.001 0.000 2.385 257 V HA 0.251 4.371 4.120 0.001 0.000 0.269 257 V C 0.339 176.436 176.094 0.004 0.000 1.043 257 V CA -0.462 61.844 62.300 0.011 0.000 0.906 257 V CB 1.338 33.157 31.823 -0.007 0.000 0.995 257 V HN 0.358 nan 8.190 nan 0.000 0.467 258 V N 5.501 125.448 119.914 0.054 0.000 2.971 258 V HA 0.609 4.729 4.120 0.001 0.000 0.309 258 V C -0.513 175.639 176.094 0.095 0.000 1.130 258 V CA -1.025 61.314 62.300 0.065 0.000 0.964 258 V CB 2.742 34.651 31.823 0.144 0.000 1.029 258 V HN 0.930 nan 8.190 nan 0.000 0.427 259 R N 3.747 124.291 120.500 0.073 0.000 2.215 259 R HA 0.586 4.927 4.340 0.001 0.000 0.336 259 R C -1.232 175.123 176.300 0.091 0.000 0.996 259 R CA -0.310 55.830 56.100 0.067 0.000 0.847 259 R CB 1.117 31.431 30.300 0.023 0.000 1.127 259 R HN 0.559 nan 8.270 nan 0.000 0.465 260 L N 6.298 127.593 121.223 0.120 0.000 2.504 260 L HA 0.244 4.584 4.340 0.001 0.000 0.249 260 L C 0.228 177.030 176.870 -0.114 0.000 1.120 260 L CA 0.485 55.380 54.840 0.092 0.000 0.997 260 L CB -0.472 41.733 42.059 0.244 0.000 1.349 260 L HN 1.035 nan 8.230 nan 0.000 0.439 261 E N 0.955 121.050 120.200 -0.175 0.000 3.141 261 E HA -0.427 3.924 4.350 0.001 0.000 0.398 261 E C 0.431 176.882 176.600 -0.248 0.000 1.504 261 E CA 1.489 57.739 56.400 -0.249 0.000 1.266 261 E CB -1.149 28.326 29.700 -0.374 0.000 1.586 261 E HN 0.611 nan 8.360 nan 0.000 0.497 262 E N 1.442 121.380 120.200 -0.436 0.000 2.371 262 E HA -0.029 4.322 4.350 0.001 0.000 0.194 262 E C 0.152 176.449 176.600 -0.505 0.000 1.012 262 E CA 0.516 56.609 56.400 -0.512 0.000 0.860 262 E CB -0.160 29.151 29.700 -0.649 0.000 0.811 262 E HN 0.449 nan 8.360 nan 0.000 0.502 263 Y N 1.942 122.192 120.300 -0.083 0.000 2.367 263 Y HA 0.325 4.875 4.550 0.001 0.000 0.342 263 Y C 0.189 176.085 175.900 -0.007 0.000 0.979 263 Y CA -0.892 57.186 58.100 -0.036 0.000 1.161 263 Y CB 0.954 39.400 38.460 -0.024 0.000 1.155 263 Y HN -0.103 nan 8.280 nan 0.000 0.503 264 E N 4.322 124.594 120.200 0.120 0.000 2.223 264 E HA 0.405 4.756 4.350 0.001 0.000 0.282 264 E C -1.193 175.475 176.600 0.113 0.000 1.046 264 E CA -0.241 56.217 56.400 0.096 0.000 0.857 264 E CB 0.808 30.540 29.700 0.052 0.000 1.055 264 E HN 0.619 nan 8.360 nan 0.000 0.409 265 L N 3.024 124.317 121.223 0.117 0.000 2.422 265 L HA 0.304 4.644 4.340 0.001 0.000 0.264 265 L C -0.366 176.563 176.870 0.097 0.000 0.984 265 L CA -0.620 54.284 54.840 0.107 0.000 0.819 265 L CB 2.302 44.445 42.059 0.140 0.000 1.330 265 L HN 0.392 nan 8.230 nan 0.000 0.410 266 Q N 2.478 122.323 119.800 0.073 0.000 2.256 266 Q HA 0.480 4.821 4.340 0.001 0.000 0.254 266 Q C -1.018 175.024 176.000 0.070 0.000 0.916 266 Q CA -0.536 55.304 55.803 0.062 0.000 0.932 266 Q CB 1.501 30.261 28.738 0.037 0.000 1.207 266 Q HN 0.324 nan 8.270 nan 0.000 0.426 267 I N 4.764 125.392 120.570 0.097 0.000 2.337 267 I HA 0.167 4.338 4.170 0.001 0.000 0.285 267 I C -0.150 175.969 176.117 0.003 0.000 1.041 267 I CA -0.473 60.900 61.300 0.121 0.000 1.199 267 I CB 0.628 38.784 38.000 0.261 0.000 1.370 267 I HN 0.346 nan 8.210 nan 0.000 0.470 268 V N 7.442 127.242 119.914 -0.191 0.000 2.439 268 V HA 0.801 4.921 4.120 0.001 0.000 0.282 268 V C -0.240 175.654 176.094 -0.333 0.000 1.039 268 V CA -0.455 61.657 62.300 -0.313 0.000 0.913 268 V CB 1.743 33.264 31.823 -0.502 0.000 0.983 268 V HN 0.463 nan 8.190 nan 0.000 0.460 269 V N 2.611 122.415 119.914 -0.183 0.000 2.638 269 V HA 0.682 4.803 4.120 0.001 0.000 0.306 269 V C -0.615 175.425 176.094 -0.090 0.000 1.052 269 V CA -0.781 61.433 62.300 -0.143 0.000 0.885 269 V CB 1.359 33.174 31.823 -0.012 0.000 0.999 269 V HN 0.976 nan 8.190 nan 0.000 0.424 270 N N 3.787 122.442 118.700 -0.075 0.000 2.438 270 N HA 0.668 5.408 4.740 0.001 0.000 0.282 270 N C -0.719 174.819 175.510 0.047 0.000 1.037 270 N CA -0.765 52.274 53.050 -0.018 0.000 0.942 270 N CB 1.482 39.995 38.487 0.044 0.000 1.136 270 N HN 0.705 nan 8.380 nan 0.000 0.481 271 R N 1.290 121.786 120.500 -0.007 0.000 2.562 271 R HA 0.371 4.712 4.340 0.001 0.000 0.298 271 R C -0.814 175.412 176.300 -0.123 0.000 0.961 271 R CA -0.738 55.404 56.100 0.071 0.000 0.881 271 R CB 1.651 31.964 30.300 0.021 0.000 1.159 271 R HN 0.620 nan 8.270 nan 0.000 0.450 272 H N 2.182 121.192 119.070 -0.099 0.000 2.418 272 H HA 0.177 4.733 4.556 0.001 0.000 0.238 272 H C 0.918 176.155 175.328 -0.151 0.000 1.403 272 H CA 0.131 56.087 56.048 -0.154 0.000 1.419 272 H CB 1.303 30.885 29.762 -0.300 0.000 1.463 272 H HN 1.055 nan 8.280 nan 0.000 0.515 273 G N 2.249 111.022 108.800 -0.046 0.000 2.602 273 G HA2 -0.427 3.533 3.960 0.001 0.000 0.310 273 G HA3 -0.427 3.533 3.960 0.001 0.000 0.310 273 G C 0.938 175.757 174.900 -0.136 0.000 1.183 273 G CA 0.340 45.382 45.100 -0.098 0.000 0.979 273 G HN 0.504 nan 8.290 nan 0.000 0.545 274 R N 0.333 120.626 120.500 -0.344 0.000 2.320 274 R HA 0.388 4.728 4.340 0.001 0.000 0.211 274 R C -0.196 175.796 176.300 -0.514 0.000 0.931 274 R CA 0.244 56.106 56.100 -0.396 0.000 1.071 274 R CB -0.111 29.860 30.300 -0.548 0.000 1.025 274 R HN 0.426 nan 8.270 nan 0.000 0.495 275 Y N -0.979 119.265 120.300 -0.093 0.000 2.509 275 Y HA 0.371 4.921 4.550 0.001 0.000 0.341 275 Y C 0.140 175.708 175.900 -0.555 0.000 1.038 275 Y CA -1.880 55.971 58.100 -0.415 0.000 1.089 275 Y CB 0.953 39.021 38.460 -0.653 0.000 1.241 275 Y HN -0.159 nan 8.280 nan 0.000 0.468 276 I N 1.682 121.737 120.570 -0.858 0.000 2.474 276 I HA 0.492 4.663 4.170 0.001 0.000 0.287 276 I C 0.666 176.494 176.117 -0.482 0.000 1.048 276 I CA 0.419 61.209 61.300 -0.851 0.000 1.383 276 I CB 0.557 37.670 38.000 -1.478 0.000 1.412 276 I HN 0.834 nan 8.210 nan 0.000 0.531 277 G N 4.371 113.050 108.800 -0.201 0.000 2.773 277 G HA2 0.236 4.197 3.960 0.001 0.000 0.186 277 G HA3 0.236 4.197 3.960 0.001 0.000 0.186 277 G C -0.357 174.457 174.900 -0.144 0.000 1.411 277 G CA -0.360 44.667 45.100 -0.121 0.000 1.054 277 G HN 0.533 nan 8.290 nan 0.000 0.579 278 T N 0.433 115.042 114.554 0.093 0.000 2.939 278 T HA 0.439 4.790 4.350 0.001 0.000 0.319 278 T C 0.202 174.821 174.700 -0.134 0.000 1.082 278 T CA 1.066 63.190 62.100 0.040 0.000 1.133 278 T CB 0.789 69.761 68.868 0.174 0.000 1.019 278 T HN 1.137 nan 8.240 nan 0.000 0.548 279 A N 2.308 124.973 122.820 -0.258 0.000 2.566 279 A HA 0.742 5.062 4.320 0.001 0.000 0.297 279 A C -1.476 175.792 177.584 -0.527 0.000 1.059 279 A CA -1.105 50.573 52.037 -0.598 0.000 0.691 279 A CB 1.219 19.627 19.000 -0.987 0.000 1.282 279 A HN 0.971 nan 8.150 nan 0.000 0.401 280 Y N -0.913 119.149 120.300 -0.397 0.000 2.702 280 Y HA 0.803 5.354 4.550 0.001 0.000 0.336 280 Y C -3.322 172.521 175.900 -0.096 0.000 1.203 280 Y CA -2.247 55.670 58.100 -0.305 0.000 1.072 280 Y CB 0.879 38.831 38.460 -0.847 0.000 1.327 280 Y HN 0.498 nan 8.280 nan 0.000 0.456 281 P HA 0.530 nan 4.420 nan 0.000 0.283 281 P C -1.229 176.104 177.300 0.056 0.000 1.278 281 P CA -0.655 62.430 63.100 -0.025 0.000 0.834 281 P CB 2.607 34.102 31.700 -0.341 0.000 1.150 282 V N 1.760 121.708 119.914 0.057 0.000 2.482 282 V HA 0.195 4.315 4.120 0.001 0.000 0.295 282 V C -0.073 176.050 176.094 0.049 0.000 1.026 282 V CA -0.736 61.622 62.300 0.097 0.000 0.856 282 V CB 1.435 33.342 31.823 0.139 0.000 1.001 282 V HN 0.419 nan 8.190 nan 0.000 0.424 283 L N 5.788 127.032 121.223 0.036 0.000 2.315 283 L HA 0.397 4.738 4.340 0.001 0.000 0.283 283 L C 0.698 177.607 176.870 0.065 0.000 1.089 283 L CA 0.611 55.477 54.840 0.043 0.000 0.833 283 L CB 0.539 42.617 42.059 0.032 0.000 1.170 283 L HN 0.619 nan 8.230 nan 0.000 0.442 284 L N 3.025 124.288 121.223 0.068 0.000 2.202 284 L HA 0.234 4.574 4.340 0.001 0.000 0.205 284 L C 0.733 177.637 176.870 0.058 0.000 1.083 284 L CA 0.674 55.549 54.840 0.058 0.000 0.790 284 L CB -0.158 41.931 42.059 0.050 0.000 0.942 284 L HN 0.785 nan 8.230 nan 0.000 0.452 285 S N -1.404 114.338 115.700 0.070 0.000 2.543 285 S HA 0.383 4.854 4.470 0.001 0.000 0.273 285 S C -0.778 173.868 174.600 0.077 0.000 1.152 285 S CA -0.538 57.697 58.200 0.059 0.000 0.910 285 S CB 2.149 65.370 63.200 0.034 0.000 1.105 285 S HN -0.014 nan 8.310 nan 0.000 0.465 286 T N 2.603 117.194 114.554 0.061 0.000 2.940 286 T HA 0.603 4.953 4.350 0.001 0.000 0.288 286 T C -0.804 173.863 174.700 -0.055 0.000 1.033 286 T CA -0.153 61.965 62.100 0.029 0.000 1.033 286 T CB 0.220 69.151 68.868 0.106 0.000 1.079 286 T HN 0.905 nan 8.240 nan 0.000 0.496 287 N N 3.133 121.741 118.700 -0.153 0.000 2.621 287 N HA -0.136 4.605 4.740 0.001 0.000 0.269 287 N C -0.869 174.579 175.510 -0.105 0.000 1.154 287 N CA 0.420 53.388 53.050 -0.137 0.000 0.696 287 N CB -1.053 37.386 38.487 -0.080 0.000 0.878 287 N HN 0.687 nan 8.380 nan 0.000 0.550 288 N N 0.567 119.189 118.700 -0.129 0.000 3.091 288 N HA 0.539 5.279 4.740 0.001 0.000 0.329 288 N C -2.167 173.285 175.510 -0.097 0.000 1.430 288 N CA -0.969 52.027 53.050 -0.090 0.000 0.755 288 N CB 0.322 38.767 38.487 -0.069 0.000 1.626 288 N HN -0.019 nan 8.380 nan 0.000 0.614 289 P HA 0.000 nan 4.420 nan 0.000 0.216 289 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 289 P CB 0.000 31.674 31.700 -0.042 0.000 0.726