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 2psh_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKVYDPEQRK RMITGPQWWA RCAQMNVLDS FINYYDSEKH AENAVIFLHG DATA SEQUENCE NATSSYLWRH VVPHIEPVAR CIIPDLIGMG KSGKSGNGSY RLLDHYKYLT DATA SEQUENCE AWFELLNLPK KIIFVGHDWG AALAFHYAYE HQDRIKAIVH MESVVDVIES DATA SEQUENCE XXXXXXXXXD IALIKSEEGE KMVLENNFFV ETVLPSKIMR KLEPEEFAAY DATA SEQUENCE LEPFKEKGEV RRPTLSWPRE IPLVKGGKPD VVQIVRNYNA YLRASDDLPK DATA SEQUENCE LFIESDPGFF SNAIVEGAKK FPNTAFVKVK GLHFLQEDAP DEMGKYIKSF DATA SEQUENCE VERVLKNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.556 174.600 -0.073 0.000 1.055 3 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 3 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 4 K N 2.657 122.995 120.400 -0.102 0.000 2.174 4 K HA 0.641 4.987 4.320 0.043 0.000 0.275 4 K C -0.061 176.430 176.600 -0.182 0.000 1.015 4 K CA -0.689 55.523 56.287 -0.125 0.000 0.933 4 K CB 1.446 33.866 32.500 -0.135 0.000 1.025 4 K HN 0.547 nan 8.250 nan 0.000 0.463 5 V N -0.256 119.561 119.914 -0.162 0.000 2.914 5 V HA 0.416 4.562 4.120 0.043 0.000 0.314 5 V C -0.839 175.163 176.094 -0.153 0.000 1.084 5 V CA -1.198 60.992 62.300 -0.184 0.000 0.963 5 V CB 0.768 32.547 31.823 -0.073 0.000 1.025 5 V HN 0.529 nan 8.190 nan 0.000 0.432 6 Y N 1.144 121.432 120.300 -0.021 0.000 2.597 6 Y HA 0.265 4.841 4.550 0.043 0.000 0.336 6 Y C 0.952 176.837 175.900 -0.024 0.000 1.216 6 Y CA 0.410 58.498 58.100 -0.021 0.000 1.463 6 Y CB 0.126 38.575 38.460 -0.018 0.000 1.303 6 Y HN 0.856 nan 8.280 nan 0.000 0.576 7 D N 5.196 125.682 120.400 0.142 0.000 2.358 7 D HA 0.042 4.707 4.640 0.043 0.000 0.258 7 D C -1.629 174.702 176.300 0.051 0.000 1.223 7 D CA -1.925 52.110 54.000 0.059 0.000 0.886 7 D CB 1.151 41.959 40.800 0.014 0.000 1.120 7 D HN 0.278 nan 8.370 nan 0.000 0.482 8 P HA -0.076 nan 4.420 nan 0.000 0.223 8 P C 0.488 177.782 177.300 -0.010 0.000 1.151 8 P CA 0.732 63.844 63.100 0.019 0.000 0.787 8 P CB 0.527 32.237 31.700 0.017 0.000 0.788 9 E N -0.422 119.767 120.200 -0.018 0.000 2.479 9 E HA -0.034 4.342 4.350 0.043 0.000 0.193 9 E C 1.862 178.434 176.600 -0.047 0.000 1.049 9 E CA 0.201 56.582 56.400 -0.032 0.000 0.870 9 E CB -0.006 29.673 29.700 -0.034 0.000 0.944 9 E HN 0.225 nan 8.360 nan 0.000 0.492 10 Q N 1.484 121.256 119.800 -0.047 0.000 2.167 10 Q HA -0.045 4.321 4.340 0.043 0.000 0.202 10 Q C 1.754 177.719 176.000 -0.057 0.000 0.970 10 Q CA 1.299 57.062 55.803 -0.066 0.000 0.855 10 Q CB 0.044 28.756 28.738 -0.044 0.000 0.911 10 Q HN 0.089 nan 8.270 nan 0.000 0.438 11 R N -0.275 120.192 120.500 -0.055 0.000 2.235 11 R HA -0.007 4.359 4.340 0.043 0.000 0.213 11 R C 1.770 178.047 176.300 -0.038 0.000 1.059 11 R CA 0.993 57.062 56.100 -0.051 0.000 0.997 11 R CB 0.036 30.292 30.300 -0.072 0.000 0.884 11 R HN 0.204 nan 8.270 nan 0.000 0.462 12 K N 0.688 121.065 120.400 -0.038 0.000 2.366 12 K HA -0.084 4.262 4.320 0.043 0.000 0.198 12 K C 1.649 178.236 176.600 -0.022 0.000 1.044 12 K CA 0.874 57.144 56.287 -0.029 0.000 0.973 12 K CB 0.210 32.693 32.500 -0.029 0.000 0.767 12 K HN 0.252 nan 8.250 nan 0.000 0.475 13 R N -0.164 120.320 120.500 -0.027 0.000 2.509 13 R HA 0.236 4.602 4.340 0.043 0.000 0.297 13 R C 0.492 176.830 176.300 0.063 0.000 0.951 13 R CA -0.264 55.834 56.100 -0.002 0.000 1.103 13 R CB -0.128 30.136 30.300 -0.060 0.000 1.283 13 R HN -0.018 nan 8.270 nan 0.000 0.534 14 M N 2.282 121.901 119.600 0.033 0.000 2.251 14 M HA 0.142 4.648 4.480 0.043 0.000 0.343 14 M C -0.824 175.506 176.300 0.050 0.000 1.245 14 M CA 0.675 56.012 55.300 0.061 0.000 1.061 14 M CB 0.554 33.163 32.600 0.016 0.000 1.723 14 M HN 0.173 nan 8.290 nan 0.000 0.449 15 I N 5.562 126.143 120.570 0.019 0.000 2.354 15 I HA 0.243 4.439 4.170 0.043 0.000 0.286 15 I C 0.509 176.620 176.117 -0.010 0.000 1.007 15 I CA -0.719 60.551 61.300 -0.050 0.000 1.167 15 I CB 1.486 39.367 38.000 -0.199 0.000 1.320 15 I HN 0.736 nan 8.210 nan 0.000 0.458 16 T N 1.813 116.359 114.554 -0.015 0.000 2.788 16 T HA 0.240 4.616 4.350 0.043 0.000 0.287 16 T C 1.456 176.034 174.700 -0.204 0.000 1.007 16 T CA -0.037 62.020 62.100 -0.071 0.000 1.005 16 T CB 1.480 70.296 68.868 -0.086 0.000 1.012 16 T HN 0.657 nan 8.240 nan 0.000 0.530 17 G N 1.160 109.624 108.800 -0.559 0.000 2.545 17 G HA2 -0.101 3.884 3.960 0.043 0.000 0.217 17 G HA3 -0.101 3.884 3.960 0.043 0.000 0.217 17 G C -0.846 173.392 174.900 -1.103 0.000 1.218 17 G CA 0.763 45.038 45.100 -1.374 0.000 0.787 17 G HN 0.662 nan 8.290 nan 0.000 0.571 18 P HA -0.107 nan 4.420 nan 0.000 0.216 18 P C 1.894 179.196 177.300 0.004 0.000 1.150 18 P CA 1.408 64.536 63.100 0.046 0.000 0.843 18 P CB -0.059 31.686 31.700 0.074 0.000 0.787 19 Q N -2.129 117.638 119.800 -0.056 0.000 2.079 19 Q HA -0.163 4.203 4.340 0.043 0.000 0.200 19 Q C 2.125 178.136 176.000 0.020 0.000 0.974 19 Q CA 1.156 56.955 55.803 -0.007 0.000 0.840 19 Q CB -0.626 28.110 28.738 -0.002 0.000 0.898 19 Q HN 0.410 nan 8.270 nan 0.000 0.430 20 W N 0.221 121.381 121.300 -0.235 0.000 2.354 20 W HA -0.208 4.478 4.660 0.043 0.000 0.315 20 W C 1.064 177.544 176.519 -0.066 0.000 1.206 20 W CA 0.924 58.136 57.345 -0.222 0.000 1.290 20 W CB -0.180 29.111 29.460 -0.282 0.000 1.152 20 W HN 0.298 nan 8.180 nan 0.000 0.489 21 W N 0.434 121.752 121.300 0.030 0.000 2.392 21 W HA -0.090 4.596 4.660 0.043 0.000 0.279 21 W C 2.586 179.030 176.519 -0.125 0.000 1.225 21 W CA 1.517 58.813 57.345 -0.082 0.000 1.233 21 W CB -1.739 27.718 29.460 -0.004 0.000 1.122 21 W HN 0.007 nan 8.180 nan 0.000 0.561 22 A N 0.465 123.343 122.820 0.097 0.000 2.121 22 A HA -0.114 4.232 4.320 0.043 0.000 0.218 22 A C 2.024 179.579 177.584 -0.049 0.000 1.154 22 A CA 1.010 53.062 52.037 0.024 0.000 0.679 22 A CB -0.534 18.481 19.000 0.025 0.000 0.795 22 A HN 0.282 nan 8.150 nan 0.000 0.458 23 R N -1.664 118.761 120.500 -0.126 0.000 2.317 23 R HA 0.165 4.531 4.340 0.043 0.000 0.208 23 R C -0.175 176.020 176.300 -0.175 0.000 0.914 23 R CA -0.143 55.871 56.100 -0.144 0.000 1.060 23 R CB -0.121 30.070 30.300 -0.181 0.000 1.015 23 R HN 0.458 nan 8.270 nan 0.000 0.498 24 C N 0.577 119.747 119.300 -0.217 0.000 2.335 24 C HA 0.780 5.266 4.460 0.043 0.000 0.363 24 C C 0.793 175.637 174.990 -0.243 0.000 1.198 24 C CA -0.772 58.105 59.018 -0.236 0.000 2.279 24 C CB 1.337 28.985 27.740 -0.154 0.000 2.334 24 C HN 0.457 nan 8.230 nan 0.000 0.559 25 A N 1.208 123.767 122.820 -0.435 0.000 2.387 25 A HA 0.843 5.189 4.320 0.043 0.000 0.303 25 A C -1.282 176.168 177.584 -0.224 0.000 1.145 25 A CA -0.414 51.404 52.037 -0.365 0.000 0.801 25 A CB 0.977 19.705 19.000 -0.453 0.000 1.342 25 A HN 0.823 nan 8.150 nan 0.000 0.440 26 Q N -0.393 119.428 119.800 0.035 0.000 2.394 26 Q HA 0.775 5.141 4.340 0.043 0.000 0.273 26 Q C -1.058 175.168 176.000 0.377 0.000 1.089 26 Q CA 0.095 56.060 55.803 0.271 0.000 0.812 26 Q CB 2.271 31.088 28.738 0.133 0.000 1.353 26 Q HN 0.688 nan 8.270 nan 0.000 0.438 27 M N 1.607 121.508 119.600 0.501 0.000 2.326 27 M HA 0.436 4.942 4.480 0.043 0.000 0.292 27 M C -1.218 175.305 176.300 0.372 0.000 1.081 27 M CA -0.855 54.690 55.300 0.409 0.000 0.919 27 M CB 1.921 34.807 32.600 0.477 0.000 1.634 27 M HN 0.568 nan 8.290 nan 0.000 0.451 28 N N 2.157 121.017 118.700 0.267 0.000 2.492 28 N HA 0.278 5.044 4.740 0.043 0.000 0.262 28 N C -1.191 174.470 175.510 0.251 0.000 1.202 28 N CA 0.170 53.373 53.050 0.256 0.000 0.926 28 N CB 1.091 39.677 38.487 0.164 0.000 1.078 28 N HN 0.321 nan 8.380 nan 0.000 0.454 29 V N 4.400 124.472 119.914 0.264 0.000 2.524 29 V HA 0.276 4.422 4.120 0.043 0.000 0.297 29 V C 0.849 177.087 176.094 0.241 0.000 1.035 29 V CA -0.659 61.794 62.300 0.255 0.000 0.867 29 V CB 0.937 32.949 31.823 0.316 0.000 1.004 29 V HN 0.719 nan 8.190 nan 0.000 0.426 30 L N 2.297 123.606 121.223 0.144 0.000 6.223 30 L HA -0.278 4.088 4.340 0.043 0.000 0.053 30 L C 1.199 178.150 176.870 0.134 0.000 2.244 30 L CA 1.740 56.632 54.840 0.087 0.000 1.647 30 L CB -0.671 41.369 42.059 -0.032 0.000 2.769 30 L HN 0.968 nan 8.230 nan 0.000 1.016 31 D N -0.510 119.991 120.400 0.168 0.000 2.395 31 D HA 0.298 4.964 4.640 0.043 0.000 0.226 31 D C 0.272 176.683 176.300 0.185 0.000 1.146 31 D CA 0.746 54.838 54.000 0.153 0.000 0.830 31 D CB 1.048 41.917 40.800 0.115 0.000 0.958 31 D HN 0.415 nan 8.370 nan 0.000 0.501 32 S N -1.002 114.836 115.700 0.231 0.000 3.287 32 S HA 0.759 5.255 4.470 0.043 0.000 0.324 32 S C -1.882 172.893 174.600 0.293 0.000 1.205 32 S CA -0.906 57.409 58.200 0.192 0.000 1.020 32 S CB 0.375 63.570 63.200 -0.009 0.000 1.398 32 S HN 0.233 nan 8.310 nan 0.000 0.679 33 F N 0.452 120.424 119.950 0.036 0.000 2.668 33 F HA 0.799 5.352 4.527 0.043 0.000 0.309 33 F C -1.681 174.132 175.800 0.021 0.000 1.117 33 F CA -1.092 56.945 58.000 0.062 0.000 0.951 33 F CB 0.898 39.935 39.000 0.061 0.000 1.323 33 F HN 0.316 nan 8.300 nan 0.000 0.451 34 I N 2.786 123.425 120.570 0.115 0.000 2.433 34 I HA 0.294 4.489 4.170 0.043 0.000 0.292 34 I C -0.808 175.449 176.117 0.234 0.000 1.001 34 I CA -0.550 60.704 61.300 -0.077 0.000 1.119 34 I CB 1.514 39.265 38.000 -0.415 0.000 1.289 34 I HN 0.811 nan 8.210 nan 0.000 0.438 35 N N 7.131 125.922 118.700 0.151 0.000 2.479 35 N HA 0.409 5.175 4.740 0.043 0.000 0.285 35 N C -1.662 174.027 175.510 0.299 0.000 1.075 35 N CA -0.041 53.164 53.050 0.258 0.000 0.967 35 N CB 1.570 40.158 38.487 0.168 0.000 1.137 35 N HN 0.553 nan 8.380 nan 0.000 0.472 36 Y N 1.150 121.541 120.300 0.151 0.000 2.624 36 Y HA 0.405 4.981 4.550 0.043 0.000 0.334 36 Y C -2.040 173.995 175.900 0.225 0.000 1.155 36 Y CA -1.333 56.896 58.100 0.215 0.000 1.046 36 Y CB 0.653 39.288 38.460 0.292 0.000 1.316 36 Y HN 0.406 nan 8.280 nan 0.000 0.457 37 Y N 2.149 122.555 120.300 0.177 0.000 2.361 37 Y HA 0.624 5.199 4.550 0.042 0.000 0.332 37 Y C -1.279 174.751 175.900 0.216 0.000 1.101 37 Y CA -0.666 57.419 58.100 -0.026 0.000 1.137 37 Y CB 1.570 39.950 38.460 -0.133 0.000 1.207 37 Y HN 0.807 nan 8.280 nan 0.000 0.463 38 D N 2.699 122.697 120.400 -0.670 0.000 2.736 38 D HA 0.141 4.807 4.640 0.043 0.000 0.243 38 D C 0.030 175.953 176.300 -0.629 0.000 1.304 38 D CA -0.116 53.682 54.000 -0.336 0.000 0.934 38 D CB 1.622 42.460 40.800 0.063 0.000 1.382 38 D HN 0.570 nan 8.370 nan 0.000 0.571 39 S N 2.898 118.347 115.700 -0.417 0.000 2.522 39 S HA -0.021 4.475 4.470 0.043 0.000 0.227 39 S C 0.979 175.516 174.600 -0.104 0.000 0.986 39 S CA 1.016 59.086 58.200 -0.216 0.000 0.929 39 S CB -0.153 63.081 63.200 0.058 0.000 0.769 39 S HN 0.696 nan 8.310 nan 0.000 0.529 40 E N 0.064 120.212 120.200 -0.087 0.000 4.540 40 E HA -0.256 4.120 4.350 0.043 0.000 0.175 40 E C -0.182 176.374 176.600 -0.074 0.000 1.236 40 E CA 1.836 58.194 56.400 -0.071 0.000 2.396 40 E CB -1.677 27.971 29.700 -0.087 0.000 1.797 40 E HN 0.593 nan 8.360 nan 0.000 0.437 41 K N 1.009 121.347 120.400 -0.103 0.000 2.380 41 K HA 0.157 4.503 4.320 0.043 0.000 0.267 41 K C -0.208 176.280 176.600 -0.187 0.000 0.990 41 K CA 0.775 56.904 56.287 -0.262 0.000 0.946 41 K CB -0.001 32.244 32.500 -0.425 0.000 0.937 41 K HN 0.327 nan 8.250 nan 0.000 0.491 42 H N -0.881 118.185 119.070 -0.008 0.000 2.819 42 H HA -0.163 4.420 4.556 0.044 0.000 0.315 42 H C 0.482 175.799 175.328 -0.020 0.000 1.242 42 H CA 0.308 56.351 56.048 -0.009 0.000 1.157 42 H CB -1.698 28.066 29.762 0.003 0.000 1.451 42 H HN 0.751 nan 8.280 nan 0.000 0.430 43 A N 1.057 123.888 122.820 0.017 0.000 2.239 43 A HA -0.124 4.222 4.320 0.043 0.000 0.209 43 A C 2.230 179.804 177.584 -0.018 0.000 1.171 43 A CA 0.974 53.004 52.037 -0.012 0.000 0.768 43 A CB -0.164 18.811 19.000 -0.040 0.000 0.790 43 A HN 0.714 nan 8.150 nan 0.000 0.478 44 E N 0.464 120.667 120.200 0.004 0.000 2.204 44 E HA -0.115 4.261 4.350 0.043 0.000 0.195 44 E C -0.070 176.515 176.600 -0.025 0.000 0.990 44 E CA 0.694 57.088 56.400 -0.009 0.000 0.821 44 E CB -0.283 29.420 29.700 0.005 0.000 0.750 44 E HN 0.565 nan 8.360 nan 0.000 0.477 45 N N 0.195 118.883 118.700 -0.020 0.000 2.381 45 N HA 0.554 5.320 4.740 0.043 0.000 0.294 45 N C -1.326 174.144 175.510 -0.067 0.000 1.216 45 N CA -0.327 52.693 53.050 -0.050 0.000 0.803 45 N CB 2.158 40.619 38.487 -0.043 0.000 1.372 45 N HN 0.151 nan 8.380 nan 0.000 0.500 46 A N 0.737 123.483 122.820 -0.123 0.000 2.402 46 A HA 0.513 4.859 4.320 0.043 0.000 0.291 46 A C -1.140 176.310 177.584 -0.224 0.000 1.051 46 A CA -0.548 51.392 52.037 -0.161 0.000 0.716 46 A CB 0.761 19.617 19.000 -0.240 0.000 1.223 46 A HN 0.289 nan 8.150 nan 0.000 0.425 47 V N 4.248 124.074 119.914 -0.147 0.000 2.334 47 V HA 0.385 4.531 4.120 0.043 0.000 0.281 47 V C -0.236 175.734 176.094 -0.206 0.000 1.016 47 V CA -0.136 62.020 62.300 -0.240 0.000 0.832 47 V CB 0.942 32.666 31.823 -0.165 0.000 0.999 47 V HN 0.732 nan 8.190 nan 0.000 0.439 48 I N 5.394 125.733 120.570 -0.385 0.000 2.339 48 I HA 0.449 4.645 4.170 0.043 0.000 0.290 48 I C -0.743 175.295 176.117 -0.131 0.000 0.994 48 I CA -0.167 61.048 61.300 -0.142 0.000 1.191 48 I CB 1.171 39.011 38.000 -0.267 0.000 1.343 48 I HN 0.419 nan 8.210 nan 0.000 0.458 49 F N 6.747 126.632 119.950 -0.107 0.000 2.415 49 F HA 0.498 5.052 4.527 0.045 0.000 0.348 49 F C -0.086 175.639 175.800 -0.125 0.000 1.119 49 F CA -0.645 57.078 58.000 -0.462 0.000 1.069 49 F CB 1.190 39.534 39.000 -1.093 0.000 1.124 49 F HN 0.173 nan 8.300 nan 0.000 0.472 50 L N 4.469 125.830 121.223 0.229 0.000 2.342 50 L HA 0.359 4.725 4.340 0.043 0.000 0.276 50 L C -0.100 177.171 176.870 0.668 0.000 0.997 50 L CA -1.033 54.055 54.840 0.415 0.000 0.838 50 L CB 1.021 43.249 42.059 0.282 0.000 1.224 50 L HN 0.691 nan 8.230 nan 0.000 0.416 51 H N 1.243 120.790 119.070 0.795 0.000 2.730 51 H HA 0.643 5.225 4.556 0.043 0.000 0.376 51 H C 0.342 175.874 175.328 0.341 0.000 1.299 51 H CA 0.042 56.446 56.048 0.593 0.000 1.447 51 H CB 0.832 30.873 29.762 0.465 0.000 1.493 51 H HN 0.525 nan 8.280 nan 0.000 0.619 52 G N -0.211 108.819 108.800 0.383 0.000 3.234 52 G HA2 0.128 4.114 3.960 0.043 0.000 0.159 52 G HA3 0.128 4.114 3.960 0.043 0.000 0.159 52 G C -0.470 174.534 174.900 0.173 0.000 1.175 52 G CA -0.950 44.183 45.100 0.056 0.000 0.900 52 G HN 0.803 nan 8.290 nan 0.000 0.621 53 N N 0.056 118.749 118.700 -0.011 0.000 2.479 53 N HA 0.348 5.114 4.740 0.043 0.000 0.257 53 N C 1.065 176.744 175.510 0.282 0.000 1.232 53 N CA 1.323 54.432 53.050 0.100 0.000 0.920 53 N CB 0.940 39.438 38.487 0.019 0.000 1.105 53 N HN 1.417 nan 8.380 nan 0.000 0.444 54 A N 0.106 123.073 122.820 0.245 0.000 3.930 54 A HA -0.227 4.119 4.320 0.043 0.000 0.267 54 A C 0.813 178.514 177.584 0.195 0.000 0.971 54 A CA 2.079 54.223 52.037 0.177 0.000 1.197 54 A CB -2.865 16.216 19.000 0.134 0.000 1.073 54 A HN 0.926 nan 8.150 nan 0.000 0.871 55 T N -2.984 111.714 114.554 0.239 0.000 2.819 55 T HA 0.885 5.261 4.350 0.043 0.000 0.271 55 T C 0.244 174.886 174.700 -0.097 0.000 0.986 55 T CA 0.711 62.906 62.100 0.158 0.000 0.989 55 T CB 1.618 70.564 68.868 0.129 0.000 1.396 55 T HN 2.182 nan 8.240 nan 0.000 0.597 56 S N -1.050 114.475 115.700 -0.291 0.000 2.757 56 S HA 0.414 4.909 4.470 0.043 0.000 0.285 56 S C 1.337 175.877 174.600 -0.100 0.000 1.196 56 S CA 0.039 57.900 58.200 -0.565 0.000 0.856 56 S CB 0.646 63.839 63.200 -0.011 0.000 1.212 56 S HN 1.316 nan 8.310 nan 0.000 0.516 57 S N 0.027 115.912 115.700 0.309 0.000 2.419 57 S HA -0.209 4.287 4.470 0.043 0.000 0.235 57 S C 1.558 176.302 174.600 0.241 0.000 1.019 57 S CA 1.471 60.024 58.200 0.589 0.000 0.982 57 S CB -1.261 62.414 63.200 0.791 0.000 0.789 57 S HN 0.805 nan 8.310 nan 0.000 0.490 58 Y N 2.103 122.279 120.300 -0.206 0.000 2.241 58 Y HA -0.146 4.430 4.550 0.044 0.000 0.286 58 Y C 2.098 177.539 175.900 -0.766 0.000 1.166 58 Y CA 1.382 58.910 58.100 -0.954 0.000 1.203 58 Y CB -0.601 37.402 38.460 -0.761 0.000 0.977 58 Y HN 0.327 nan 8.280 nan 0.000 0.529 59 L N -0.736 120.280 121.223 -0.343 0.000 2.137 59 L HA -0.237 4.129 4.340 0.043 0.000 0.213 59 L C 1.288 177.779 176.870 -0.633 0.000 1.085 59 L CA 1.998 56.583 54.840 -0.424 0.000 0.760 59 L CB -0.719 41.068 42.059 -0.454 0.000 0.893 59 L HN 0.377 nan 8.230 nan 0.000 0.434 60 W N -0.224 120.864 121.300 -0.355 0.000 3.278 60 W HA 0.161 4.846 4.660 0.042 0.000 0.308 60 W C 2.291 178.469 176.519 -0.569 0.000 1.253 60 W CA 0.102 57.242 57.345 -0.343 0.000 1.759 60 W CB -0.179 29.131 29.460 -0.251 0.000 1.093 60 W HN 0.125 nan 8.180 nan 0.000 0.648 61 R N 0.119 120.124 120.500 -0.825 0.000 2.105 61 R HA -0.183 4.183 4.340 0.043 0.000 0.239 61 R C 1.054 176.957 176.300 -0.663 0.000 1.135 61 R CA 1.683 57.105 56.100 -1.129 0.000 0.967 61 R CB -0.941 28.314 30.300 -1.742 0.000 0.861 61 R HN 0.283 nan 8.270 nan 0.000 0.442 62 H N -0.156 118.730 119.070 -0.307 0.000 2.575 62 H HA 0.186 4.768 4.556 0.043 0.000 0.267 62 H C 1.916 177.260 175.328 0.027 0.000 0.966 62 H CA 0.493 56.462 56.048 -0.133 0.000 1.165 62 H CB 0.725 30.410 29.762 -0.128 0.000 1.433 62 H HN 0.073 nan 8.280 nan 0.000 0.544 63 V N 0.048 120.033 119.914 0.119 0.000 2.426 63 V HA -0.119 4.027 4.120 0.043 0.000 0.242 63 V C 2.516 178.737 176.094 0.212 0.000 1.036 63 V CA 0.925 63.364 62.300 0.233 0.000 1.044 63 V CB -0.455 31.570 31.823 0.336 0.000 0.688 63 V HN 0.183 nan 8.190 nan 0.000 0.462 64 V N 1.730 121.641 119.914 -0.006 0.000 2.469 64 V HA -0.118 4.027 4.120 0.043 0.000 0.251 64 V C -0.073 176.063 176.094 0.070 0.000 1.064 64 V CA 2.425 64.671 62.300 -0.090 0.000 1.066 64 V CB -1.016 30.654 31.823 -0.255 0.000 0.667 64 V HN 0.481 nan 8.190 nan 0.000 0.461 65 P HA -0.154 nan 4.420 nan 0.000 0.218 65 P C 1.389 178.667 177.300 -0.038 0.000 1.148 65 P CA 1.551 64.641 63.100 -0.016 0.000 0.822 65 P CB -0.270 31.364 31.700 -0.111 0.000 0.784 66 H N -1.334 117.787 119.070 0.085 0.000 2.456 66 H HA -0.011 4.571 4.556 0.044 0.000 0.296 66 H C 1.710 177.100 175.328 0.105 0.000 1.079 66 H CA 1.159 57.259 56.048 0.086 0.000 1.322 66 H CB -0.248 29.566 29.762 0.087 0.000 1.388 66 H HN 0.215 nan 8.280 nan 0.000 0.538 67 I N 0.384 121.105 120.570 0.252 0.000 3.081 67 I HA -0.071 4.125 4.170 0.043 0.000 0.274 67 I C 2.171 178.391 176.117 0.172 0.000 1.178 67 I CA 0.350 61.786 61.300 0.227 0.000 1.460 67 I CB -0.068 38.134 38.000 0.337 0.000 1.137 67 I HN 0.013 nan 8.210 nan 0.000 0.443 68 E N 1.149 121.455 120.200 0.177 0.000 2.136 68 E HA -0.248 4.128 4.350 0.043 0.000 0.202 68 E C -0.646 176.042 176.600 0.146 0.000 1.019 68 E CA 1.691 58.197 56.400 0.177 0.000 0.819 68 E CB -1.165 28.642 29.700 0.178 0.000 0.739 68 E HN 0.435 nan 8.360 nan 0.000 0.458 69 P HA -0.118 nan 4.420 nan 0.000 0.225 69 P C 1.308 178.424 177.300 -0.306 0.000 1.148 69 P CA 1.058 64.134 63.100 -0.040 0.000 0.779 69 P CB 0.068 31.764 31.700 -0.008 0.000 0.780 70 V N -5.506 114.307 119.914 -0.168 0.000 3.565 70 V HA 0.654 4.799 4.120 0.043 0.000 0.260 70 V C 0.628 176.639 176.094 -0.138 0.000 1.231 70 V CA 0.416 62.600 62.300 -0.194 0.000 1.100 70 V CB -0.495 31.288 31.823 -0.065 0.000 0.807 70 V HN 0.033 nan 8.190 nan 0.000 0.454 71 A N 0.113 122.924 122.820 -0.015 0.000 2.599 71 A HA 0.629 4.975 4.320 0.043 0.000 0.294 71 A C -0.428 177.244 177.584 0.147 0.000 1.055 71 A CA -0.830 51.251 52.037 0.073 0.000 0.683 71 A CB 1.054 20.073 19.000 0.031 0.000 1.278 71 A HN 0.301 nan 8.150 nan 0.000 0.412 72 R N 0.745 121.319 120.500 0.123 0.000 2.484 72 R HA 0.335 4.701 4.340 0.043 0.000 0.293 72 R C -1.021 175.351 176.300 0.119 0.000 1.023 72 R CA 0.295 56.453 56.100 0.098 0.000 1.037 72 R CB -0.228 30.090 30.300 0.030 0.000 0.951 72 R HN 0.697 nan 8.270 nan 0.000 0.418 73 C N 6.994 126.402 119.300 0.181 0.000 2.322 73 C HA 0.539 5.025 4.460 0.043 0.000 0.324 73 C C -0.089 175.073 174.990 0.288 0.000 1.284 73 C CA -0.702 58.507 59.018 0.318 0.000 1.606 73 C CB 0.135 28.111 27.740 0.393 0.000 2.251 73 C HN 0.713 nan 8.230 nan 0.000 0.502 74 I N 4.318 125.097 120.570 0.349 0.000 2.466 74 I HA 0.576 4.772 4.170 0.043 0.000 0.289 74 I C -0.690 175.764 176.117 0.561 0.000 1.026 74 I CA -0.480 61.062 61.300 0.403 0.000 1.078 74 I CB 1.265 39.422 38.000 0.262 0.000 1.249 74 I HN 0.464 nan 8.210 nan 0.000 0.429 75 I N 7.208 128.161 120.570 0.638 0.000 2.517 75 I HA 0.337 4.533 4.170 0.043 0.000 0.280 75 I C -2.615 173.846 176.117 0.574 0.000 1.061 75 I CA -1.701 59.954 61.300 0.590 0.000 1.091 75 I CB 2.088 40.416 38.000 0.546 0.000 1.205 75 I HN 0.265 nan 8.210 nan 0.000 0.459 76 P HA 0.231 nan 4.420 nan 0.000 0.281 76 P C -1.156 176.340 177.300 0.326 0.000 1.249 76 P CA -0.361 62.788 63.100 0.082 0.000 0.810 76 P CB 1.298 32.696 31.700 -0.503 0.000 1.008 77 D N 1.892 122.449 120.400 0.261 0.000 2.277 77 D HA 0.240 4.906 4.640 0.043 0.000 0.249 77 D C 0.682 177.140 176.300 0.264 0.000 1.134 77 D CA -0.107 54.105 54.000 0.354 0.000 0.863 77 D CB 0.574 41.498 40.800 0.207 0.000 1.143 77 D HN 0.247 nan 8.370 nan 0.000 0.458 78 L N 1.831 123.350 121.223 0.493 0.000 2.482 78 L HA 0.071 4.437 4.340 0.043 0.000 0.273 78 L C 0.983 178.010 176.870 0.261 0.000 1.228 78 L CA -0.581 54.455 54.840 0.325 0.000 0.827 78 L CB 0.242 42.511 42.059 0.352 0.000 1.099 78 L HN 0.299 nan 8.230 nan 0.000 0.494 79 I N 1.459 122.147 120.570 0.196 0.000 2.710 79 I HA 0.109 4.305 4.170 0.043 0.000 0.286 79 I C 1.158 177.329 176.117 0.091 0.000 1.181 79 I CA 1.477 62.742 61.300 -0.058 0.000 1.430 79 I CB 0.693 38.458 38.000 -0.391 0.000 1.367 79 I HN 0.754 nan 8.210 nan 0.000 0.577 80 G N 5.494 114.287 108.800 -0.011 0.000 2.168 80 G HA2 -0.275 3.710 3.960 0.043 0.000 0.263 80 G HA3 -0.275 3.710 3.960 0.043 0.000 0.263 80 G C 0.204 175.079 174.900 -0.041 0.000 0.977 80 G CA 0.685 45.742 45.100 -0.071 0.000 0.659 80 G HN 0.550 nan 8.290 nan 0.000 0.533 81 M N -1.049 118.583 119.600 0.053 0.000 2.690 81 M HA 0.596 5.102 4.480 0.043 0.000 0.302 81 M C 1.332 177.619 176.300 -0.021 0.000 1.234 81 M CA -0.137 55.237 55.300 0.123 0.000 0.853 81 M CB 1.796 34.652 32.600 0.427 0.000 1.748 81 M HN 1.157 nan 8.290 nan 0.000 0.469 82 G N 1.416 110.160 108.800 -0.093 0.000 2.652 82 G HA2 -0.259 3.727 3.960 0.043 0.000 0.318 82 G HA3 -0.259 3.727 3.960 0.043 0.000 0.318 82 G C 0.286 175.048 174.900 -0.231 0.000 1.295 82 G CA 0.187 45.239 45.100 -0.081 0.000 0.999 82 G HN 0.665 nan 8.290 nan 0.000 0.548 83 K N 1.048 121.327 120.400 -0.201 0.000 2.397 83 K HA 0.369 4.715 4.320 0.043 0.000 0.202 83 K C 1.099 177.614 176.600 -0.142 0.000 1.022 83 K CA 0.217 56.339 56.287 -0.276 0.000 1.141 83 K CB 0.409 32.666 32.500 -0.404 0.000 0.857 83 K HN 0.325 nan 8.250 nan 0.000 0.514 84 S N 0.230 115.801 115.700 -0.214 0.000 2.600 84 S HA 0.333 4.829 4.470 0.043 0.000 0.265 84 S C 0.864 174.970 174.600 -0.822 0.000 1.325 84 S CA -0.405 57.505 58.200 -0.484 0.000 1.002 84 S CB 0.942 63.959 63.200 -0.305 0.000 0.921 84 S HN 0.414 nan 8.310 nan 0.000 0.554 85 G N 1.222 109.068 108.800 -1.590 0.000 2.683 85 G HA2 0.301 4.287 3.960 0.043 0.000 0.260 85 G HA3 0.301 4.287 3.960 0.043 0.000 0.260 85 G C -0.383 174.243 174.900 -0.456 0.000 1.238 85 G CA -0.377 44.096 45.100 -1.044 0.000 0.934 85 G HN 0.446 nan 8.290 nan 0.000 0.534 86 K N -0.375 119.885 120.400 -0.233 0.000 2.106 86 K HA 0.428 4.774 4.320 0.043 0.000 0.246 86 K C 0.300 176.772 176.600 -0.213 0.000 0.987 86 K CA -0.730 55.501 56.287 -0.093 0.000 0.904 86 K CB 1.376 33.892 32.500 0.026 0.000 1.071 86 K HN 0.385 nan 8.250 nan 0.000 0.453 87 S N 0.113 115.678 115.700 -0.226 0.000 2.533 87 S HA 0.142 4.638 4.470 0.043 0.000 0.282 87 S C 1.520 176.010 174.600 -0.182 0.000 1.304 87 S CA 0.116 58.047 58.200 -0.448 0.000 1.063 87 S CB 0.261 62.886 63.200 -0.958 0.000 0.881 87 S HN 0.617 nan 8.310 nan 0.000 0.493 88 G N 3.760 112.559 108.800 -0.002 0.000 2.442 88 G HA2 -0.238 3.748 3.960 0.043 0.000 0.219 88 G HA3 -0.238 3.748 3.960 0.043 0.000 0.219 88 G C 1.020 175.906 174.900 -0.023 0.000 1.141 88 G CA 1.015 46.133 45.100 0.031 0.000 0.763 88 G HN 0.852 nan 8.290 nan 0.000 0.554 89 N N -0.298 118.362 118.700 -0.066 0.000 2.238 89 N HA 0.236 5.002 4.740 0.043 0.000 0.222 89 N C 1.358 176.790 175.510 -0.130 0.000 1.133 89 N CA 0.318 53.319 53.050 -0.081 0.000 0.854 89 N CB -0.150 38.293 38.487 -0.073 0.000 1.041 89 N HN 0.435 nan 8.380 nan 0.000 0.510 90 G N -0.570 108.114 108.800 -0.194 0.000 2.187 90 G HA2 -0.295 3.691 3.960 0.043 0.000 0.261 90 G HA3 -0.295 3.691 3.960 0.043 0.000 0.261 90 G C -0.170 174.524 174.900 -0.344 0.000 1.000 90 G CA 0.716 45.695 45.100 -0.201 0.000 0.718 90 G HN 0.660 nan 8.290 nan 0.000 0.519 91 S N -0.967 114.422 115.700 -0.519 0.000 2.525 91 S HA 0.744 5.240 4.470 0.043 0.000 0.290 91 S C -0.085 174.065 174.600 -0.751 0.000 1.152 91 S CA -0.598 57.348 58.200 -0.423 0.000 1.072 91 S CB 0.801 63.857 63.200 -0.239 0.000 1.027 91 S HN 0.391 nan 8.310 nan 0.000 0.500 92 Y N 2.505 122.651 120.300 -0.256 0.000 2.685 92 Y HA 0.364 4.940 4.550 0.043 0.000 0.257 92 Y C 0.760 176.371 175.900 -0.481 0.000 1.053 92 Y CA -0.707 57.126 58.100 -0.444 0.000 1.106 92 Y CB 0.322 38.548 38.460 -0.390 0.000 1.193 92 Y HN 0.433 nan 8.280 nan 0.000 0.602 93 R N 0.067 120.413 120.500 -0.256 0.000 2.649 93 R HA 0.124 4.490 4.340 0.043 0.000 0.270 93 R C 1.303 177.472 176.300 -0.219 0.000 1.105 93 R CA -0.505 55.443 56.100 -0.253 0.000 1.193 93 R CB 0.713 30.929 30.300 -0.140 0.000 1.120 93 R HN 0.283 nan 8.270 nan 0.000 0.561 94 L N 1.606 122.728 121.223 -0.168 0.000 2.013 94 L HA -0.208 4.158 4.340 0.043 0.000 0.212 94 L C 1.956 178.929 176.870 0.170 0.000 1.073 94 L CA 1.836 56.719 54.840 0.072 0.000 0.753 94 L CB -0.541 41.619 42.059 0.168 0.000 0.890 94 L HN 0.598 nan 8.230 nan 0.000 0.432 95 L N -0.848 120.429 121.223 0.090 0.000 2.201 95 L HA -0.171 4.195 4.340 0.043 0.000 0.212 95 L C 2.229 179.202 176.870 0.173 0.000 1.105 95 L CA 0.989 55.928 54.840 0.165 0.000 0.775 95 L CB -0.821 41.297 42.059 0.098 0.000 0.913 95 L HN 0.357 nan 8.230 nan 0.000 0.440 96 D N -0.499 119.933 120.400 0.053 0.000 2.097 96 D HA -0.194 4.471 4.640 0.043 0.000 0.195 96 D C 1.970 178.337 176.300 0.111 0.000 0.989 96 D CA 1.532 55.534 54.000 0.002 0.000 0.827 96 D CB -0.200 40.496 40.800 -0.172 0.000 0.966 96 D HN 0.449 nan 8.370 nan 0.000 0.456 97 H N -0.870 118.284 119.070 0.140 0.000 2.352 97 H HA -0.160 4.422 4.556 0.044 0.000 0.299 97 H C 1.862 177.367 175.328 0.294 0.000 1.097 97 H CA 1.497 57.684 56.048 0.231 0.000 1.311 97 H CB -0.152 29.757 29.762 0.246 0.000 1.377 97 H HN 0.150 nan 8.280 nan 0.000 0.504 98 Y N 1.716 122.193 120.300 0.295 0.000 2.224 98 Y HA -0.214 4.361 4.550 0.043 0.000 0.289 98 Y C 2.444 178.429 175.900 0.141 0.000 1.146 98 Y CA 1.651 59.898 58.100 0.243 0.000 1.182 98 Y CB -0.108 38.541 38.460 0.314 0.000 0.983 98 Y HN 0.030 nan 8.280 nan 0.000 0.524 99 K N -0.956 119.503 120.400 0.099 0.000 2.020 99 K HA -0.269 4.077 4.320 0.043 0.000 0.212 99 K C 1.853 178.326 176.600 -0.211 0.000 1.050 99 K CA 2.224 58.438 56.287 -0.121 0.000 0.929 99 K CB -0.609 31.782 32.500 -0.182 0.000 0.714 99 K HN 0.371 nan 8.250 nan 0.000 0.443 100 Y N 0.402 120.681 120.300 -0.036 0.000 2.220 100 Y HA -0.154 4.422 4.550 0.043 0.000 0.291 100 Y C 2.121 177.991 175.900 -0.050 0.000 1.129 100 Y CA 0.930 59.011 58.100 -0.033 0.000 1.161 100 Y CB -0.312 38.128 38.460 -0.034 0.000 0.997 100 Y HN 0.094 nan 8.280 nan 0.000 0.522 101 L N -0.036 121.214 121.223 0.045 0.000 2.012 101 L HA -0.208 4.158 4.340 0.043 0.000 0.210 101 L C 2.524 179.042 176.870 -0.588 0.000 1.073 101 L CA 2.589 57.316 54.840 -0.188 0.000 0.748 101 L CB -1.148 40.809 42.059 -0.170 0.000 0.891 101 L HN 0.426 nan 8.230 nan 0.000 0.431 102 T N -3.361 110.885 114.554 -0.513 0.000 2.857 102 T HA -0.052 4.324 4.350 0.043 0.000 0.266 102 T C 1.915 176.528 174.700 -0.146 0.000 1.048 102 T CA 0.865 62.709 62.100 -0.428 0.000 1.139 102 T CB -0.848 67.792 68.868 -0.380 0.000 0.874 102 T HN 0.338 nan 8.240 nan 0.000 0.455 103 A N 0.736 123.500 122.820 -0.093 0.000 1.902 103 A HA -0.027 4.319 4.320 0.043 0.000 0.217 103 A C 2.057 179.699 177.584 0.097 0.000 1.181 103 A CA 1.567 53.606 52.037 0.004 0.000 0.623 103 A CB -1.455 17.538 19.000 -0.012 0.000 0.818 103 A HN 0.751 nan 8.150 nan 0.000 0.443 104 W N 0.180 121.434 121.300 -0.077 0.000 2.355 104 W HA -0.171 4.515 4.660 0.042 0.000 0.309 104 W C 1.612 178.178 176.519 0.077 0.000 1.206 104 W CA 1.766 59.098 57.345 -0.022 0.000 1.284 104 W CB -0.549 28.887 29.460 -0.041 0.000 1.145 104 W HN 0.293 nan 8.180 nan 0.000 0.502 105 F N 1.426 121.297 119.950 -0.132 0.000 2.154 105 F HA -0.217 4.336 4.527 0.044 0.000 0.301 105 F C 2.367 178.010 175.800 -0.262 0.000 1.087 105 F CA 1.657 59.461 58.000 -0.328 0.000 1.274 105 F CB -1.489 37.403 39.000 -0.181 0.000 1.009 105 F HN -0.018 nan 8.300 nan 0.000 0.485 106 E N 0.075 120.310 120.200 0.058 0.000 2.265 106 E HA -0.136 4.240 4.350 0.043 0.000 0.196 106 E C 2.089 178.661 176.600 -0.046 0.000 0.996 106 E CA 0.755 57.166 56.400 0.017 0.000 0.832 106 E CB -0.316 29.405 29.700 0.035 0.000 0.756 106 E HN 0.412 nan 8.360 nan 0.000 0.491 107 L N 0.104 121.265 121.223 -0.103 0.000 2.607 107 L HA 0.136 4.502 4.340 0.043 0.000 0.228 107 L C 1.860 178.614 176.870 -0.194 0.000 1.123 107 L CA -0.053 54.719 54.840 -0.112 0.000 0.890 107 L CB 0.144 42.165 42.059 -0.063 0.000 1.103 107 L HN -0.014 nan 8.230 nan 0.000 0.468 108 L N -0.445 120.605 121.223 -0.287 0.000 2.585 108 L HA 0.144 4.510 4.340 0.043 0.000 0.226 108 L C 0.504 177.243 176.870 -0.218 0.000 1.113 108 L CA -0.071 54.559 54.840 -0.350 0.000 0.876 108 L CB -0.004 41.705 42.059 -0.583 0.000 1.072 108 L HN 0.346 nan 8.230 nan 0.000 0.468 109 N N 1.246 119.852 118.700 -0.156 0.000 2.727 109 N HA -0.191 4.575 4.740 0.043 0.000 0.251 109 N C -0.445 174.986 175.510 -0.131 0.000 1.040 109 N CA 0.455 53.437 53.050 -0.113 0.000 0.712 109 N CB -1.281 37.155 38.487 -0.085 0.000 0.912 109 N HN 0.212 nan 8.380 nan 0.000 0.545 110 L N 0.354 121.481 121.223 -0.161 0.000 2.453 110 L HA 0.452 4.817 4.340 0.043 0.000 0.261 110 L C -0.970 175.825 176.870 -0.126 0.000 1.179 110 L CA -1.387 53.341 54.840 -0.187 0.000 0.813 110 L CB 0.049 41.949 42.059 -0.266 0.000 1.110 110 L HN 0.197 nan 8.230 nan 0.000 0.466 111 P HA 0.069 nan 4.420 nan 0.000 0.275 111 P C 0.098 177.358 177.300 -0.068 0.000 1.266 111 P CA -0.575 62.475 63.100 -0.083 0.000 0.793 111 P CB 0.769 32.420 31.700 -0.082 0.000 1.074 112 K N 0.080 120.458 120.400 -0.037 0.000 2.057 112 K HA -0.080 4.266 4.320 0.043 0.000 0.207 112 K C 0.235 176.836 176.600 0.002 0.000 1.049 112 K CA 1.343 57.625 56.287 -0.010 0.000 0.931 112 K CB 0.050 32.549 32.500 -0.001 0.000 0.714 112 K HN 0.379 nan 8.250 nan 0.000 0.440 113 K N 1.058 121.448 120.400 -0.017 0.000 2.274 113 K HA 0.383 4.729 4.320 0.043 0.000 0.262 113 K C -0.622 175.939 176.600 -0.066 0.000 0.961 113 K CA -0.422 55.862 56.287 -0.005 0.000 0.833 113 K CB 1.967 34.471 32.500 0.007 0.000 1.102 113 K HN 0.003 nan 8.250 nan 0.000 0.436 114 I N 3.541 124.060 120.570 -0.086 0.000 2.562 114 I HA 0.417 4.613 4.170 0.043 0.000 0.301 114 I C -0.125 175.830 176.117 -0.271 0.000 1.003 114 I CA -1.046 60.084 61.300 -0.283 0.000 1.127 114 I CB 1.653 39.333 38.000 -0.533 0.000 1.304 114 I HN 0.367 nan 8.210 nan 0.000 0.446 115 I N 4.444 124.797 120.570 -0.362 0.000 2.359 115 I HA 0.347 4.543 4.170 0.043 0.000 0.294 115 I C -0.907 174.935 176.117 -0.458 0.000 0.987 115 I CA -0.303 60.853 61.300 -0.240 0.000 1.225 115 I CB 1.001 38.911 38.000 -0.150 0.000 1.366 115 I HN 0.297 nan 8.210 nan 0.000 0.466 116 F N 5.070 124.969 119.950 -0.084 0.000 2.480 116 F HA 0.573 5.124 4.527 0.041 0.000 0.329 116 F C -0.106 175.586 175.800 -0.181 0.000 1.091 116 F CA -0.781 57.138 58.000 -0.135 0.000 0.972 116 F CB 1.935 40.910 39.000 -0.041 0.000 1.150 116 F HN -0.029 nan 8.300 nan 0.000 0.467 117 V N 2.136 121.964 119.914 -0.143 0.000 2.409 117 V HA 0.744 4.890 4.120 0.043 0.000 0.290 117 V C -0.088 175.973 176.094 -0.054 0.000 1.017 117 V CA -0.706 61.456 62.300 -0.229 0.000 0.841 117 V CB 1.356 32.736 31.823 -0.738 0.000 1.003 117 V HN 0.900 nan 8.190 nan 0.000 0.426 118 G N 2.060 110.936 108.800 0.127 0.000 2.542 118 G HA2 0.641 4.627 3.960 0.043 0.000 0.311 118 G HA3 0.641 4.627 3.960 0.043 0.000 0.311 118 G C -1.686 173.419 174.900 0.341 0.000 1.298 118 G CA -0.567 44.649 45.100 0.194 0.000 0.973 118 G HN 0.813 nan 8.290 nan 0.000 0.487 119 H N 1.103 120.349 119.070 0.295 0.000 2.600 119 H HA 0.507 5.088 4.556 0.042 0.000 0.357 119 H C 0.408 175.753 175.328 0.029 0.000 1.106 119 H CA 0.666 56.809 56.048 0.159 0.000 1.193 119 H CB 1.880 31.742 29.762 0.166 0.000 1.594 119 H HN 0.807 nan 8.280 nan 0.000 0.526 120 D N 2.263 122.315 120.400 -0.580 0.000 3.528 120 D HA -0.341 4.325 4.640 0.043 0.000 0.163 120 D C 0.571 176.618 176.300 -0.422 0.000 1.069 120 D CA 2.349 56.039 54.000 -0.517 0.000 1.082 120 D CB -1.024 39.485 40.800 -0.485 0.000 0.538 120 D HN 0.669 nan 8.370 nan 0.000 0.579 121 W N 0.235 121.265 121.300 -0.450 0.000 2.465 121 W HA 0.161 4.848 4.660 0.046 0.000 0.268 121 W C 2.481 178.728 176.519 -0.455 0.000 1.242 121 W CA 0.727 57.698 57.345 -0.623 0.000 1.248 121 W CB -0.511 28.031 29.460 -1.530 0.000 1.118 121 W HN 0.434 nan 8.180 nan 0.000 0.587 122 G N 0.312 109.038 108.800 -0.123 0.000 2.450 122 G HA2 -0.240 3.746 3.960 0.043 0.000 0.220 122 G HA3 -0.240 3.746 3.960 0.043 0.000 0.220 122 G C 1.653 176.513 174.900 -0.066 0.000 1.130 122 G CA 1.219 46.314 45.100 -0.009 0.000 0.760 122 G HN 0.301 nan 8.290 nan 0.000 0.557 123 A N 1.163 123.869 122.820 -0.190 0.000 1.898 123 A HA 0.314 4.660 4.320 0.043 0.000 0.216 123 A C 2.827 179.944 177.584 -0.777 0.000 1.181 123 A CA 2.094 53.803 52.037 -0.547 0.000 0.620 123 A CB -0.774 17.924 19.000 -0.504 0.000 0.819 123 A HN 0.759 nan 8.150 nan 0.000 0.442 124 A N -0.144 122.483 122.820 -0.320 0.000 1.908 124 A HA -0.089 4.257 4.320 0.043 0.000 0.218 124 A C 2.173 179.773 177.584 0.027 0.000 1.181 124 A CA 1.578 53.599 52.037 -0.027 0.000 0.627 124 A CB -0.640 18.560 19.000 0.334 0.000 0.818 124 A HN 0.478 nan 8.150 nan 0.000 0.445 125 L N -0.880 120.405 121.223 0.104 0.000 2.046 125 L HA -0.209 4.157 4.340 0.043 0.000 0.208 125 L C 3.118 180.047 176.870 0.098 0.000 1.077 125 L CA 1.104 56.080 54.840 0.227 0.000 0.747 125 L CB -0.543 41.688 42.059 0.286 0.000 0.896 125 L HN 0.446 nan 8.230 nan 0.000 0.432 126 A N -0.134 122.586 122.820 -0.166 0.000 1.902 126 A HA -0.204 4.142 4.320 0.043 0.000 0.217 126 A C 2.018 179.455 177.584 -0.246 0.000 1.181 126 A CA 1.513 53.292 52.037 -0.431 0.000 0.623 126 A CB -0.702 18.017 19.000 -0.468 0.000 0.818 126 A HN 0.290 nan 8.150 nan 0.000 0.443 127 F N -0.605 119.159 119.950 -0.310 0.000 2.146 127 F HA -0.106 4.447 4.527 0.043 0.000 0.298 127 F C 2.326 177.957 175.800 -0.283 0.000 1.096 127 F CA 1.051 58.757 58.000 -0.490 0.000 1.275 127 F CB -1.244 36.978 39.000 -1.296 0.000 1.008 127 F HN 0.500 nan 8.300 nan 0.000 0.480 128 H N -1.618 117.407 119.070 -0.075 0.000 2.363 128 H HA -0.223 4.359 4.556 0.043 0.000 0.301 128 H C 2.331 177.774 175.328 0.190 0.000 1.074 128 H CA 1.592 57.717 56.048 0.129 0.000 1.354 128 H CB -0.435 29.346 29.762 0.030 0.000 1.397 128 H HN 0.280 nan 8.280 nan 0.000 0.516 129 Y N 1.221 121.591 120.300 0.116 0.000 2.128 129 Y HA -0.272 4.303 4.550 0.042 0.000 0.284 129 Y C 2.681 178.687 175.900 0.176 0.000 1.154 129 Y CA 2.008 60.256 58.100 0.248 0.000 1.149 129 Y CB -0.642 37.900 38.460 0.138 0.000 0.976 129 Y HN 0.284 nan 8.280 nan 0.000 0.505 130 A N -0.330 122.568 122.820 0.131 0.000 1.883 130 A HA -0.293 4.053 4.320 0.043 0.000 0.217 130 A C 2.150 179.580 177.584 -0.257 0.000 1.186 130 A CA 1.858 53.943 52.037 0.080 0.000 0.624 130 A CB -1.757 17.416 19.000 0.289 0.000 0.822 130 A HN 0.720 nan 8.150 nan 0.000 0.444 131 Y N 0.943 120.977 120.300 -0.444 0.000 2.151 131 Y HA -0.218 4.357 4.550 0.041 0.000 0.284 131 Y C 2.038 177.636 175.900 -0.504 0.000 1.166 131 Y CA 2.309 59.987 58.100 -0.702 0.000 1.163 131 Y CB -0.181 38.130 38.460 -0.248 0.000 0.974 131 Y HN 0.489 nan 8.280 nan 0.000 0.511 132 E N -1.696 118.230 120.200 -0.456 0.000 2.474 132 E HA -0.017 4.359 4.350 0.043 0.000 0.194 132 E C -0.295 175.825 176.600 -0.801 0.000 1.041 132 E CA 0.336 56.382 56.400 -0.590 0.000 0.874 132 E CB 0.084 29.530 29.700 -0.424 0.000 0.914 132 E HN 0.607 nan 8.360 nan 0.000 0.498 133 H N -0.298 118.476 119.070 -0.493 0.000 2.712 133 H HA 0.178 4.760 4.556 0.042 0.000 0.226 133 H C 0.261 175.447 175.328 -0.236 0.000 1.422 133 H CA -0.205 55.603 56.048 -0.400 0.000 1.270 133 H CB 0.250 29.605 29.762 -0.678 0.000 1.891 133 H HN -0.020 nan 8.280 nan 0.000 0.518 134 Q N 0.649 120.346 119.800 -0.172 0.000 2.291 134 Q HA -0.129 4.237 4.340 0.043 0.000 0.206 134 Q C 1.077 177.104 176.000 0.045 0.000 0.976 134 Q CA 1.427 57.186 55.803 -0.072 0.000 0.875 134 Q CB 0.268 28.931 28.738 -0.124 0.000 0.927 134 Q HN 0.666 nan 8.270 nan 0.000 0.450 135 D N -0.565 119.848 120.400 0.022 0.000 2.349 135 D HA -0.086 4.580 4.640 0.043 0.000 0.215 135 D C 1.094 177.442 176.300 0.081 0.000 1.016 135 D CA 0.285 54.312 54.000 0.045 0.000 0.870 135 D CB 0.140 40.950 40.800 0.017 0.000 0.917 135 D HN 0.044 nan 8.370 nan 0.000 0.524 136 R N 0.482 121.060 120.500 0.129 0.000 2.468 136 R HA 0.249 4.615 4.340 0.043 0.000 0.280 136 R C -0.094 176.342 176.300 0.227 0.000 0.963 136 R CA -0.289 55.917 56.100 0.177 0.000 1.083 136 R CB 0.889 31.346 30.300 0.263 0.000 1.200 136 R HN 0.182 nan 8.270 nan 0.000 0.541 137 I N 0.785 121.483 120.570 0.213 0.000 2.382 137 I HA 0.251 4.447 4.170 0.043 0.000 0.286 137 I C 1.139 177.349 176.117 0.155 0.000 1.002 137 I CA -0.678 60.775 61.300 0.255 0.000 1.135 137 I CB 1.941 40.133 38.000 0.321 0.000 1.288 137 I HN -0.106 nan 8.210 nan 0.000 0.448 138 K N 4.595 125.056 120.400 0.102 0.000 2.128 138 K HA 0.419 4.764 4.320 0.043 0.000 0.202 138 K C 0.470 177.111 176.600 0.068 0.000 1.050 138 K CA 0.834 57.149 56.287 0.047 0.000 0.966 138 K CB 0.636 33.127 32.500 -0.015 0.000 0.759 138 K HN 0.797 nan 8.250 nan 0.000 0.454 139 A N 0.203 123.098 122.820 0.124 0.000 2.601 139 A HA 0.570 4.915 4.320 0.043 0.000 0.291 139 A C -1.656 176.106 177.584 0.296 0.000 1.075 139 A CA -0.826 51.337 52.037 0.210 0.000 0.671 139 A CB 1.030 20.129 19.000 0.165 0.000 1.277 139 A HN 0.138 nan 8.150 nan 0.000 0.417 140 I N 1.055 121.835 120.570 0.350 0.000 2.499 140 I HA 0.461 4.657 4.170 0.043 0.000 0.288 140 I C -0.935 175.347 176.117 0.275 0.000 1.048 140 I CA -0.979 60.517 61.300 0.326 0.000 1.062 140 I CB 2.111 40.309 38.000 0.330 0.000 1.238 140 I HN 0.358 nan 8.210 nan 0.000 0.426 141 V N 5.774 125.802 119.914 0.191 0.000 2.435 141 V HA 0.493 4.639 4.120 0.043 0.000 0.290 141 V C -0.339 175.897 176.094 0.236 0.000 1.030 141 V CA -0.463 61.884 62.300 0.079 0.000 0.881 141 V CB 1.279 33.081 31.823 -0.036 0.000 0.983 141 V HN 0.755 nan 8.190 nan 0.000 0.445 142 H N 4.562 123.717 119.070 0.141 0.000 2.928 142 H HA 0.838 5.418 4.556 0.040 0.000 0.371 142 H C -1.173 174.291 175.328 0.225 0.000 1.186 142 H CA -1.435 54.744 56.048 0.218 0.000 1.134 142 H CB 2.290 32.256 29.762 0.340 0.000 1.824 142 H HN 0.689 nan 8.280 nan 0.000 0.554 143 M N 0.165 119.883 119.600 0.197 0.000 2.414 143 M HA 0.313 4.819 4.480 0.043 0.000 0.287 143 M C -1.164 175.215 176.300 0.132 0.000 1.181 143 M CA -0.693 54.625 55.300 0.031 0.000 0.933 143 M CB 2.796 35.393 32.600 -0.005 0.000 1.732 143 M HN 0.612 nan 8.290 nan 0.000 0.486 144 E N 1.124 121.382 120.200 0.097 0.000 2.199 144 E HA -0.150 4.226 4.350 0.043 0.000 0.208 144 E C -0.793 175.787 176.600 -0.033 0.000 1.310 144 E CA 1.360 57.778 56.400 0.031 0.000 0.709 144 E CB -1.289 28.321 29.700 -0.150 0.000 1.127 144 E HN 0.867 nan 8.360 nan 0.000 0.354 145 S N -2.234 113.550 115.700 0.139 0.000 2.638 145 S HA 0.578 5.074 4.470 0.043 0.000 0.298 145 S C 0.374 175.023 174.600 0.082 0.000 1.111 145 S CA -0.982 57.284 58.200 0.110 0.000 1.027 145 S CB 2.478 65.921 63.200 0.405 0.000 1.064 145 S HN 0.011 nan 8.310 nan 0.000 0.525 146 V N 3.191 123.092 119.914 -0.022 0.000 2.229 146 V HA 0.080 4.226 4.120 0.043 0.000 0.245 146 V C 1.406 177.703 176.094 0.338 0.000 1.243 146 V CA -0.063 62.214 62.300 -0.038 0.000 1.176 146 V CB -0.536 31.057 31.823 -0.384 0.000 1.323 146 V HN 0.860 nan 8.190 nan 0.000 0.499 147 V N -0.474 119.613 119.914 0.288 0.000 2.788 147 V HA 0.215 4.361 4.120 0.043 0.000 0.251 147 V C 0.623 176.861 176.094 0.239 0.000 1.068 147 V CA 1.183 63.677 62.300 0.324 0.000 1.090 147 V CB 0.124 32.001 31.823 0.090 0.000 0.710 147 V HN 0.683 nan 8.190 nan 0.000 0.467 148 D N -1.198 119.263 120.400 0.101 0.000 2.665 148 D HA 0.415 5.081 4.640 0.043 0.000 0.287 148 D C -0.668 175.617 176.300 -0.024 0.000 1.266 148 D CA 0.268 54.276 54.000 0.013 0.000 0.830 148 D CB 2.277 43.071 40.800 -0.012 0.000 1.356 148 D HN 0.271 nan 8.370 nan 0.000 0.437 149 V N -0.674 119.210 119.914 -0.050 0.000 3.185 149 V HA 0.493 4.639 4.120 0.043 0.000 0.305 149 V C 0.429 176.511 176.094 -0.019 0.000 1.090 149 V CA -0.254 62.026 62.300 -0.034 0.000 1.107 149 V CB 0.510 32.308 31.823 -0.042 0.000 1.061 149 V HN 0.420 nan 8.190 nan 0.000 0.480 150 I N 1.929 122.497 120.570 -0.003 0.000 2.328 150 I HA 0.555 4.751 4.170 0.043 0.000 0.287 150 I C 0.448 176.564 176.117 -0.002 0.000 1.012 150 I CA 0.132 61.432 61.300 0.000 0.000 1.195 150 I CB 1.019 39.030 38.000 0.018 0.000 1.350 150 I HN 1.003 nan 8.210 nan 0.000 0.464 151 E N 2.301 122.494 120.200 -0.012 0.000 4.393 151 E HA -0.114 4.262 4.350 0.043 0.000 0.400 151 E C -0.752 175.838 176.600 -0.016 0.000 0.566 151 E CA 0.551 56.943 56.400 -0.013 0.000 1.524 151 E CB -0.756 28.940 29.700 -0.006 0.000 1.913 151 E HN 0.661 nan 8.360 nan 0.000 0.328 163 I N 1.728 122.355 120.570 0.095 0.000 2.406 163 I HA 0.099 4.295 4.170 0.043 0.000 0.249 163 I C 2.558 178.721 176.117 0.076 0.000 1.122 163 I CA 1.246 62.609 61.300 0.105 0.000 1.431 163 I CB -1.297 36.769 38.000 0.109 0.000 1.087 163 I HN 0.080 nan 8.210 nan 0.000 0.424 164 A N 1.061 123.915 122.820 0.056 0.000 1.940 164 A HA -0.220 4.126 4.320 0.043 0.000 0.219 164 A C 2.313 179.915 177.584 0.030 0.000 1.176 164 A CA 1.569 53.630 52.037 0.039 0.000 0.631 164 A CB -0.898 18.120 19.000 0.030 0.000 0.814 164 A HN 0.376 nan 8.150 nan 0.000 0.446 165 L N -0.650 120.588 121.223 0.025 0.000 1.994 165 L HA -0.105 4.261 4.340 0.043 0.000 0.208 165 L C 2.168 179.043 176.870 0.008 0.000 1.071 165 L CA 2.093 56.934 54.840 0.002 0.000 0.745 165 L CB -0.609 41.439 42.059 -0.019 0.000 0.892 165 L HN 0.312 nan 8.230 nan 0.000 0.431 166 I N -0.329 120.266 120.570 0.042 0.000 2.361 166 I HA -0.257 3.939 4.170 0.043 0.000 0.251 166 I C 2.281 178.443 176.117 0.074 0.000 1.133 166 I CA 1.499 62.846 61.300 0.079 0.000 1.413 166 I CB -0.374 37.730 38.000 0.175 0.000 1.073 166 I HN 0.276 nan 8.210 nan 0.000 0.424 167 K N 0.019 120.456 120.400 0.062 0.000 2.432 167 K HA 0.033 4.379 4.320 0.043 0.000 0.196 167 K C 1.100 177.719 176.600 0.032 0.000 1.038 167 K CA 0.578 56.894 56.287 0.049 0.000 0.986 167 K CB -0.151 32.378 32.500 0.048 0.000 0.782 167 K HN 0.462 nan 8.250 nan 0.000 0.485 168 S N 0.439 116.153 115.700 0.023 0.000 2.661 168 S HA 0.078 4.574 4.470 0.043 0.000 0.265 168 S C 0.937 175.543 174.600 0.010 0.000 1.225 168 S CA -0.619 57.589 58.200 0.013 0.000 0.986 168 S CB 1.099 64.302 63.200 0.004 0.000 1.008 168 S HN 0.016 nan 8.310 nan 0.000 0.565 169 E N 0.481 120.685 120.200 0.005 0.000 2.204 169 E HA -0.080 4.296 4.350 0.043 0.000 0.195 169 E C 1.899 178.498 176.600 -0.003 0.000 0.990 169 E CA 1.046 57.449 56.400 0.004 0.000 0.821 169 E CB -0.135 29.567 29.700 0.003 0.000 0.750 169 E HN 0.558 nan 8.360 nan 0.000 0.477 170 E N 0.024 120.216 120.200 -0.013 0.000 2.085 170 E HA -0.139 4.237 4.350 0.043 0.000 0.194 170 E C 2.223 178.798 176.600 -0.042 0.000 0.994 170 E CA 1.205 57.586 56.400 -0.032 0.000 0.801 170 E CB -0.660 29.014 29.700 -0.044 0.000 0.743 170 E HN 0.397 nan 8.360 nan 0.000 0.453 171 G N 1.425 110.210 108.800 -0.025 0.000 2.476 171 G HA2 -0.317 3.669 3.960 0.043 0.000 0.218 171 G HA3 -0.317 3.669 3.960 0.043 0.000 0.218 171 G C 1.464 176.375 174.900 0.018 0.000 1.164 171 G CA 1.041 46.137 45.100 -0.007 0.000 0.768 171 G HN 0.318 nan 8.290 nan 0.000 0.560 172 E N -0.030 120.183 120.200 0.022 0.000 2.110 172 E HA -0.069 4.307 4.350 0.043 0.000 0.193 172 E C 2.392 179.004 176.600 0.020 0.000 0.988 172 E CA 0.919 57.337 56.400 0.030 0.000 0.804 172 E CB -0.050 29.665 29.700 0.025 0.000 0.745 172 E HN 0.410 nan 8.360 nan 0.000 0.458 173 K N 0.496 120.897 120.400 0.002 0.000 2.001 173 K HA -0.111 4.235 4.320 0.043 0.000 0.208 173 K C 2.160 178.754 176.600 -0.010 0.000 1.048 173 K CA 1.302 57.587 56.287 -0.004 0.000 0.932 173 K CB -0.010 32.481 32.500 -0.015 0.000 0.715 173 K HN 0.050 nan 8.250 nan 0.000 0.437 174 M N 0.038 119.610 119.600 -0.046 0.000 2.106 174 M HA -0.232 4.274 4.480 0.043 0.000 0.259 174 M C 2.040 178.346 176.300 0.009 0.000 1.068 174 M CA 1.629 56.879 55.300 -0.084 0.000 1.100 174 M CB -0.113 32.333 32.600 -0.257 0.000 1.351 174 M HN 0.037 nan 8.290 nan 0.000 0.404 175 V N -0.906 119.036 119.914 0.047 0.000 2.403 175 V HA -0.123 4.023 4.120 0.043 0.000 0.239 175 V C 2.059 178.196 176.094 0.073 0.000 1.041 175 V CA 0.826 63.192 62.300 0.109 0.000 1.051 175 V CB -0.500 31.437 31.823 0.189 0.000 0.704 175 V HN 0.261 nan 8.190 nan 0.000 0.472 176 L N -0.029 121.228 121.223 0.055 0.000 2.083 176 L HA -0.077 4.289 4.340 0.043 0.000 0.209 176 L C 2.450 179.348 176.870 0.047 0.000 1.083 176 L CA 1.780 56.647 54.840 0.046 0.000 0.752 176 L CB -0.903 41.180 42.059 0.040 0.000 0.899 176 L HN 0.315 nan 8.230 nan 0.000 0.433 177 E N -0.711 119.513 120.200 0.040 0.000 2.075 177 E HA 0.036 4.412 4.350 0.043 0.000 0.190 177 E C 1.089 177.716 176.600 0.045 0.000 0.969 177 E CA 0.576 56.999 56.400 0.037 0.000 0.815 177 E CB 0.012 29.728 29.700 0.025 0.000 0.776 177 E HN 0.442 nan 8.360 nan 0.000 0.457 178 N N 2.240 120.969 118.700 0.048 0.000 2.238 178 N HA -0.041 4.725 4.740 0.043 0.000 0.222 178 N C -0.406 175.156 175.510 0.086 0.000 1.133 178 N CA -0.035 53.051 53.050 0.060 0.000 0.854 178 N CB -0.135 38.381 38.487 0.048 0.000 1.041 178 N HN 0.112 nan 8.380 nan 0.000 0.510 179 N N 1.289 120.041 118.700 0.087 0.000 3.024 179 N HA -0.262 4.504 4.740 0.043 0.000 0.296 179 N C 0.729 176.298 175.510 0.098 0.000 1.053 179 N CA 0.053 53.160 53.050 0.095 0.000 0.866 179 N CB -1.396 37.138 38.487 0.079 0.000 0.929 179 N HN 0.228 nan 8.380 nan 0.000 0.619 180 F N 1.158 121.041 119.950 -0.111 0.000 2.063 180 F HA -0.252 4.301 4.527 0.043 0.000 0.298 180 F C 1.597 177.246 175.800 -0.250 0.000 1.105 180 F CA 1.849 59.699 58.000 -0.251 0.000 1.215 180 F CB -0.433 38.290 39.000 -0.462 0.000 0.972 180 F HN 0.234 nan 8.300 nan 0.000 0.483 181 F N -0.527 119.408 119.950 -0.024 0.000 2.186 181 F HA -0.130 4.423 4.527 0.043 0.000 0.299 181 F C 2.282 178.012 175.800 -0.117 0.000 1.090 181 F CA 1.379 59.299 58.000 -0.133 0.000 1.307 181 F CB -1.098 37.907 39.000 0.008 0.000 1.019 181 F HN -0.160 nan 8.300 nan 0.000 0.489 182 V N -0.772 119.191 119.914 0.082 0.000 2.426 182 V HA -0.114 4.031 4.120 0.043 0.000 0.242 182 V C 1.859 178.041 176.094 0.148 0.000 1.036 182 V CA 1.490 63.834 62.300 0.073 0.000 1.044 182 V CB -0.402 31.475 31.823 0.091 0.000 0.688 182 V HN 0.232 nan 8.190 nan 0.000 0.462 183 E N -0.497 119.787 120.200 0.140 0.000 2.400 183 E HA -0.011 4.365 4.350 0.043 0.000 0.195 183 E C 1.833 178.454 176.600 0.035 0.000 1.012 183 E CA 1.043 57.575 56.400 0.219 0.000 0.875 183 E CB 0.365 30.177 29.700 0.187 0.000 0.859 183 E HN 0.548 nan 8.360 nan 0.000 0.498 184 T N -0.444 114.046 114.554 -0.107 0.000 3.182 184 T HA 0.027 4.403 4.350 0.043 0.000 0.244 184 T C 1.985 176.497 174.700 -0.313 0.000 0.981 184 T CA 0.077 62.039 62.100 -0.230 0.000 1.182 184 T CB 0.094 68.790 68.868 -0.286 0.000 1.043 184 T HN -0.103 nan 8.240 nan 0.000 0.424 185 V N 2.326 121.970 119.914 -0.450 0.000 2.323 185 V HA -0.007 4.139 4.120 0.043 0.000 0.244 185 V C 2.410 178.444 176.094 -0.100 0.000 1.041 185 V CA 1.337 63.430 62.300 -0.345 0.000 1.025 185 V CB -0.686 30.949 31.823 -0.315 0.000 0.656 185 V HN 0.339 nan 8.190 nan 0.000 0.451 186 L N 0.992 122.197 121.223 -0.031 0.000 1.990 186 L HA -0.129 4.237 4.340 0.043 0.000 0.213 186 L C -0.068 176.759 176.870 -0.070 0.000 1.072 186 L CA 2.298 57.098 54.840 -0.067 0.000 0.755 186 L CB -1.335 40.556 42.059 -0.280 0.000 0.889 186 L HN 0.321 nan 8.230 nan 0.000 0.432 187 P HA -0.129 nan 4.420 nan 0.000 0.220 187 P C 1.788 179.034 177.300 -0.090 0.000 1.148 187 P CA 1.724 64.776 63.100 -0.081 0.000 0.803 187 P CB -0.240 31.356 31.700 -0.173 0.000 0.782 188 S N -0.742 114.889 115.700 -0.114 0.000 2.447 188 S HA -0.073 4.423 4.470 0.043 0.000 0.233 188 S C 1.440 175.949 174.600 -0.151 0.000 1.006 188 S CA 0.885 58.995 58.200 -0.150 0.000 0.957 188 S CB -0.754 62.322 63.200 -0.207 0.000 0.773 188 S HN -0.018 nan 8.310 nan 0.000 0.507 189 K N 0.972 121.336 120.400 -0.060 0.000 2.498 189 K HA 0.484 4.830 4.320 0.043 0.000 0.207 189 K C -0.515 176.169 176.600 0.140 0.000 1.033 189 K CA -0.072 56.205 56.287 -0.016 0.000 1.138 189 K CB 0.070 32.564 32.500 -0.009 0.000 0.860 189 K HN 0.501 nan 8.250 nan 0.000 0.490 190 I N 0.571 121.183 120.570 0.069 0.000 2.465 190 I HA 0.258 4.454 4.170 0.043 0.000 0.291 190 I C 1.320 177.435 176.117 -0.002 0.000 1.014 190 I CA -0.454 60.877 61.300 0.052 0.000 1.093 190 I CB 2.026 40.044 38.000 0.031 0.000 1.267 190 I HN -0.144 nan 8.210 nan 0.000 0.431 191 M N 4.026 123.624 119.600 -0.002 0.000 2.236 191 M HA 0.020 4.526 4.480 0.043 0.000 0.266 191 M C 1.141 177.422 176.300 -0.032 0.000 1.070 191 M CA 1.203 56.492 55.300 -0.017 0.000 1.137 191 M CB -0.186 32.409 32.600 -0.008 0.000 1.378 191 M HN 0.551 nan 8.290 nan 0.000 0.426 192 R N 1.307 121.792 120.500 -0.024 0.000 2.580 192 R HA 0.313 4.679 4.340 0.043 0.000 0.267 192 R C -0.257 176.009 176.300 -0.057 0.000 1.125 192 R CA -0.610 55.470 56.100 -0.034 0.000 1.188 192 R CB 0.660 30.956 30.300 -0.007 0.000 1.155 192 R HN -0.088 nan 8.270 nan 0.000 0.586 193 K N 1.777 122.115 120.400 -0.102 0.000 2.276 193 K HA 0.196 4.542 4.320 0.043 0.000 0.285 193 K C -0.334 176.283 176.600 0.028 0.000 1.062 193 K CA -0.446 55.743 56.287 -0.163 0.000 0.918 193 K CB 0.693 32.881 32.500 -0.520 0.000 1.055 193 K HN 0.460 nan 8.250 nan 0.000 0.477 194 L N 3.883 125.153 121.223 0.077 0.000 2.456 194 L HA 0.040 4.406 4.340 0.043 0.000 0.272 194 L C 0.860 177.908 176.870 0.296 0.000 1.189 194 L CA -0.172 54.777 54.840 0.183 0.000 0.846 194 L CB 0.417 42.605 42.059 0.215 0.000 1.111 194 L HN 0.566 nan 8.230 nan 0.000 0.475 195 E N 3.322 123.664 120.200 0.237 0.000 2.415 195 E HA -0.007 4.369 4.350 0.043 0.000 0.262 195 E C -1.584 175.111 176.600 0.158 0.000 1.038 195 E CA -1.542 54.943 56.400 0.142 0.000 0.921 195 E CB 0.329 30.045 29.700 0.027 0.000 0.950 195 E HN 0.356 nan 8.360 nan 0.000 0.438 196 P HA -0.175 nan 4.420 nan 0.000 0.216 196 P C 0.678 178.049 177.300 0.119 0.000 1.153 196 P CA 1.430 64.609 63.100 0.131 0.000 0.858 196 P CB 0.314 32.058 31.700 0.072 0.000 0.789 197 E N -0.544 119.688 120.200 0.052 0.000 2.204 197 E HA -0.154 4.221 4.350 0.043 0.000 0.194 197 E C 1.880 178.460 176.600 -0.033 0.000 0.989 197 E CA 0.964 57.364 56.400 0.000 0.000 0.824 197 E CB -0.547 29.139 29.700 -0.023 0.000 0.756 197 E HN 0.441 nan 8.360 nan 0.000 0.477 198 E N -0.255 119.976 120.200 0.051 0.000 2.046 198 E HA -0.124 4.252 4.350 0.043 0.000 0.190 198 E C 1.701 178.335 176.600 0.056 0.000 0.982 198 E CA 0.661 57.108 56.400 0.079 0.000 0.800 198 E CB -0.189 29.616 29.700 0.176 0.000 0.756 198 E HN 0.219 nan 8.360 nan 0.000 0.449 199 F N 1.770 121.757 119.950 0.062 0.000 2.171 199 F HA -0.163 4.390 4.527 0.043 0.000 0.300 199 F C 2.142 177.964 175.800 0.035 0.000 1.090 199 F CA 1.254 59.318 58.000 0.107 0.000 1.293 199 F CB -0.247 38.801 39.000 0.082 0.000 1.013 199 F HN -0.060 nan 8.300 nan 0.000 0.486 200 A N 0.463 123.257 122.820 -0.043 0.000 1.908 200 A HA -0.106 4.240 4.320 0.043 0.000 0.218 200 A C 2.445 179.877 177.584 -0.253 0.000 1.181 200 A CA 1.816 53.778 52.037 -0.126 0.000 0.627 200 A CB -1.572 17.412 19.000 -0.026 0.000 0.818 200 A HN 0.490 nan 8.150 nan 0.000 0.445 201 A N -1.581 120.973 122.820 -0.443 0.000 1.978 201 A HA -0.085 4.261 4.320 0.043 0.000 0.220 201 A C 2.054 179.289 177.584 -0.582 0.000 1.170 201 A CA 1.648 53.246 52.037 -0.732 0.000 0.636 201 A CB -0.708 17.247 19.000 -1.741 0.000 0.810 201 A HN 0.587 nan 8.150 nan 0.000 0.448 202 Y N -1.283 118.747 120.300 -0.450 0.000 2.286 202 Y HA -0.001 4.575 4.550 0.043 0.000 0.293 202 Y C 2.126 177.845 175.900 -0.301 0.000 1.124 202 Y CA 0.967 58.862 58.100 -0.341 0.000 1.178 202 Y CB -0.426 37.814 38.460 -0.368 0.000 1.010 202 Y HN 0.324 nan 8.280 nan 0.000 0.536 203 L N 0.322 121.348 121.223 -0.328 0.000 2.109 203 L HA -0.110 4.256 4.340 0.043 0.000 0.207 203 L C 2.212 179.025 176.870 -0.096 0.000 1.086 203 L CA 1.678 56.384 54.840 -0.225 0.000 0.760 203 L CB -0.667 41.196 42.059 -0.326 0.000 0.910 203 L HN 0.101 nan 8.230 nan 0.000 0.437 204 E N 0.176 120.312 120.200 -0.107 0.000 2.065 204 E HA -0.208 4.168 4.350 0.043 0.000 0.201 204 E C -0.453 176.022 176.600 -0.208 0.000 1.016 204 E CA 2.231 58.577 56.400 -0.090 0.000 0.818 204 E CB -1.318 28.400 29.700 0.029 0.000 0.749 204 E HN 0.364 nan 8.360 nan 0.000 0.453 205 P HA -0.096 nan 4.420 nan 0.000 0.218 205 P C 0.161 177.086 177.300 -0.625 0.000 1.148 205 P CA 1.157 63.870 63.100 -0.644 0.000 0.822 205 P CB 0.012 31.085 31.700 -1.045 0.000 0.784 206 F N -1.468 118.457 119.950 -0.041 0.000 2.708 206 F HA 0.344 4.896 4.527 0.043 0.000 0.300 206 F C 1.780 177.573 175.800 -0.012 0.000 1.118 206 F CA -0.640 57.348 58.000 -0.021 0.000 1.307 206 F CB -0.389 38.611 39.000 0.000 0.000 0.986 206 F HN -0.221 nan 8.300 nan 0.000 0.522 207 K N 0.351 120.794 120.400 0.072 0.000 2.097 207 K HA -0.068 4.278 4.320 0.043 0.000 0.205 207 K C 0.617 177.257 176.600 0.066 0.000 1.050 207 K CA 0.993 57.314 56.287 0.057 0.000 0.938 207 K CB 0.223 32.730 32.500 0.012 0.000 0.718 207 K HN 0.064 nan 8.250 nan 0.000 0.442 208 E N 2.084 122.318 120.200 0.056 0.000 2.343 208 E HA 0.011 4.387 4.350 0.043 0.000 0.269 208 E C -0.393 176.252 176.600 0.074 0.000 1.047 208 E CA -0.057 56.375 56.400 0.053 0.000 0.874 208 E CB 1.238 30.958 29.700 0.033 0.000 1.033 208 E HN 0.280 nan 8.360 nan 0.000 0.409 209 K N 0.121 120.557 120.400 0.061 0.000 2.102 209 K HA 0.577 4.923 4.320 0.043 0.000 0.244 209 K C 0.702 177.336 176.600 0.057 0.000 1.021 209 K CA -0.179 56.145 56.287 0.062 0.000 0.913 209 K CB 0.609 33.139 32.500 0.050 0.000 1.062 209 K HN 0.588 nan 8.250 nan 0.000 0.485 210 G N 1.116 109.949 108.800 0.054 0.000 2.482 210 G HA2 -0.297 3.689 3.960 0.043 0.000 0.214 210 G HA3 -0.297 3.689 3.960 0.043 0.000 0.214 210 G C 0.458 175.390 174.900 0.053 0.000 1.271 210 G CA 0.321 45.450 45.100 0.047 0.000 0.944 210 G HN 0.705 nan 8.290 nan 0.000 0.568 211 E N -0.461 119.769 120.200 0.051 0.000 2.204 211 E HA 0.003 4.379 4.350 0.043 0.000 0.195 211 E C 2.562 179.201 176.600 0.064 0.000 0.990 211 E CA 1.932 58.366 56.400 0.056 0.000 0.821 211 E CB -0.249 29.486 29.700 0.058 0.000 0.750 211 E HN 1.113 nan 8.360 nan 0.000 0.477 212 V N 0.505 120.464 119.914 0.076 0.000 2.660 212 V HA -0.259 3.887 4.120 0.043 0.000 0.257 212 V C 1.684 177.889 176.094 0.186 0.000 1.088 212 V CA 2.044 64.407 62.300 0.105 0.000 1.106 212 V CB -0.279 31.605 31.823 0.101 0.000 0.686 212 V HN 0.254 nan 8.190 nan 0.000 0.481 213 R N -0.840 119.731 120.500 0.117 0.000 2.310 213 R HA 0.040 4.406 4.340 0.043 0.000 0.202 213 R C 2.167 178.396 176.300 -0.118 0.000 0.933 213 R CA 0.281 56.370 56.100 -0.018 0.000 1.054 213 R CB -0.236 30.055 30.300 -0.016 0.000 0.985 213 R HN 0.337 nan 8.270 nan 0.000 0.489 214 R N 2.011 122.472 120.500 -0.066 0.000 2.113 214 R HA -0.132 4.233 4.340 0.043 0.000 0.244 214 R C -0.990 175.207 176.300 -0.171 0.000 1.142 214 R CA 1.847 57.905 56.100 -0.069 0.000 0.953 214 R CB -1.297 29.020 30.300 0.028 0.000 0.860 214 R HN 0.128 nan 8.270 nan 0.000 0.438 215 P HA -0.100 nan 4.420 nan 0.000 0.218 215 P C 0.879 178.082 177.300 -0.161 0.000 1.148 215 P CA 2.104 64.990 63.100 -0.355 0.000 0.822 215 P CB -0.305 31.180 31.700 -0.359 0.000 0.784 216 T N -3.768 110.672 114.554 -0.190 0.000 3.055 216 T HA -0.030 4.346 4.350 0.043 0.000 0.265 216 T C 1.561 176.237 174.700 -0.039 0.000 1.111 216 T CA 0.438 62.467 62.100 -0.118 0.000 1.118 216 T CB -0.762 67.956 68.868 -0.251 0.000 0.909 216 T HN -0.062 nan 8.240 nan 0.000 0.501 217 L N 1.103 122.327 121.223 0.002 0.000 2.221 217 L HA 0.369 4.735 4.340 0.043 0.000 0.202 217 L C 2.527 179.404 176.870 0.012 0.000 1.074 217 L CA 1.213 56.100 54.840 0.079 0.000 0.795 217 L CB -0.684 41.424 42.059 0.082 0.000 0.960 217 L HN 0.168 nan 8.230 nan 0.000 0.458 218 S N -0.982 114.681 115.700 -0.061 0.000 2.399 218 S HA -0.186 4.310 4.470 0.043 0.000 0.231 218 S C 1.617 176.111 174.600 -0.178 0.000 1.022 218 S CA 1.505 59.633 58.200 -0.120 0.000 0.983 218 S CB -0.584 62.521 63.200 -0.159 0.000 0.803 218 S HN 0.571 nan 8.310 nan 0.000 0.480 219 W N 2.200 123.356 121.300 -0.240 0.000 2.353 219 W HA -0.089 4.597 4.660 0.045 0.000 0.319 219 W C -0.701 175.599 176.519 -0.366 0.000 1.207 219 W CA 0.637 57.677 57.345 -0.508 0.000 1.291 219 W CB -1.286 27.890 29.460 -0.473 0.000 1.159 219 W HN 0.236 nan 8.180 nan 0.000 0.478 220 P HA -0.155 nan 4.420 nan 0.000 0.219 220 P C 0.836 178.243 177.300 0.178 0.000 1.146 220 P CA 1.675 64.877 63.100 0.170 0.000 0.808 220 P CB -0.245 31.490 31.700 0.059 0.000 0.779 221 R N -0.141 120.416 120.500 0.094 0.000 2.237 221 R HA -0.042 4.324 4.340 0.043 0.000 0.219 221 R C 1.663 178.002 176.300 0.065 0.000 1.080 221 R CA 0.648 56.793 56.100 0.075 0.000 0.995 221 R CB -0.242 30.079 30.300 0.035 0.000 0.875 221 R HN 0.238 nan 8.270 nan 0.000 0.462 222 E N 0.765 120.985 120.200 0.034 0.000 2.502 222 E HA -0.007 4.369 4.350 0.043 0.000 0.194 222 E C 0.633 177.431 176.600 0.330 0.000 1.062 222 E CA -0.075 56.350 56.400 0.041 0.000 0.867 222 E CB -0.002 29.520 29.700 -0.297 0.000 0.888 222 E HN 0.350 nan 8.360 nan 0.000 0.510 223 I N 3.705 124.522 120.570 0.411 0.000 2.821 223 I HA -0.078 4.118 4.170 0.043 0.000 0.294 223 I C -1.817 174.471 176.117 0.285 0.000 1.210 223 I CA -0.889 60.681 61.300 0.449 0.000 1.430 223 I CB 0.807 38.987 38.000 0.301 0.000 1.356 223 I HN -0.199 nan 8.210 nan 0.000 0.563 224 P HA 0.133 nan 4.420 nan 0.000 0.218 224 P C -0.579 176.767 177.300 0.076 0.000 1.793 224 P CA -0.019 63.164 63.100 0.137 0.000 0.941 224 P CB -0.263 31.496 31.700 0.098 0.000 1.919 225 L N 0.904 122.176 121.223 0.082 0.000 2.418 225 L HA 0.023 4.389 4.340 0.043 0.000 0.274 225 L C 2.096 178.987 176.870 0.035 0.000 1.135 225 L CA -0.391 54.481 54.840 0.054 0.000 0.870 225 L CB 0.916 43.012 42.059 0.062 0.000 1.154 225 L HN -0.036 nan 8.230 nan 0.000 0.462 226 V N 2.078 122.004 119.914 0.019 0.000 2.287 226 V HA -0.195 3.951 4.120 0.043 0.000 0.248 226 V C 1.102 177.203 176.094 0.013 0.000 1.053 226 V CA 1.508 63.813 62.300 0.009 0.000 1.027 226 V CB -0.530 31.292 31.823 -0.001 0.000 0.646 226 V HN 0.636 nan 8.190 nan 0.000 0.447 227 K N 0.671 121.080 120.400 0.015 0.000 2.250 227 K HA 0.478 4.824 4.320 0.043 0.000 0.285 227 K C 0.842 177.457 176.600 0.025 0.000 1.097 227 K CA 0.507 56.804 56.287 0.016 0.000 0.913 227 K CB 0.154 32.662 32.500 0.013 0.000 1.179 227 K HN 0.489 nan 8.250 nan 0.000 0.462 228 G N 1.904 110.719 108.800 0.026 0.000 2.232 228 G HA2 -0.220 3.765 3.960 0.043 0.000 0.226 228 G HA3 -0.220 3.765 3.960 0.043 0.000 0.226 228 G C 0.579 175.503 174.900 0.041 0.000 0.996 228 G CA -0.259 44.860 45.100 0.032 0.000 0.626 228 G HN 0.775 nan 8.290 nan 0.000 0.509 229 G N 0.417 109.244 108.800 0.046 0.000 2.503 229 G HA2 0.474 4.460 3.960 0.043 0.000 0.257 229 G HA3 0.474 4.460 3.960 0.043 0.000 0.257 229 G C 0.213 175.142 174.900 0.048 0.000 1.214 229 G CA -0.257 44.879 45.100 0.060 0.000 0.839 229 G HN 0.428 nan 8.290 nan 0.000 0.559 230 K N 2.888 123.320 120.400 0.054 0.000 2.437 230 K HA -0.004 4.342 4.320 0.043 0.000 0.277 230 K C -1.512 175.105 176.600 0.029 0.000 1.073 230 K CA -0.813 55.496 56.287 0.036 0.000 1.105 230 K CB 1.190 33.711 32.500 0.034 0.000 0.881 230 K HN 0.219 nan 8.250 nan 0.000 0.475 231 P HA -0.225 nan 4.420 nan 0.000 0.216 231 P C 0.660 177.961 177.300 0.002 0.000 1.150 231 P CA 1.325 64.430 63.100 0.009 0.000 0.837 231 P CB 0.144 31.848 31.700 0.006 0.000 0.786 232 D N -0.596 119.806 120.400 0.003 0.000 2.117 232 D HA -0.116 4.550 4.640 0.043 0.000 0.197 232 D C 1.803 178.095 176.300 -0.013 0.000 0.987 232 D CA 1.089 55.086 54.000 -0.005 0.000 0.829 232 D CB -1.390 39.408 40.800 -0.003 0.000 0.961 232 D HN 0.049 nan 8.370 nan 0.000 0.460 233 V N 0.778 120.698 119.914 0.009 0.000 2.358 233 V HA -0.193 3.953 4.120 0.043 0.000 0.246 233 V C 2.890 178.990 176.094 0.010 0.000 1.047 233 V CA 1.168 63.489 62.300 0.034 0.000 1.035 233 V CB -0.424 31.467 31.823 0.113 0.000 0.658 233 V HN 0.110 nan 8.190 nan 0.000 0.452 234 V N -0.195 119.725 119.914 0.010 0.000 2.324 234 V HA -0.343 3.803 4.120 0.043 0.000 0.250 234 V C 2.507 178.556 176.094 -0.074 0.000 1.060 234 V CA 2.373 64.661 62.300 -0.021 0.000 1.042 234 V CB -0.705 31.115 31.823 -0.005 0.000 0.650 234 V HN 0.529 nan 8.190 nan 0.000 0.450 235 Q N -0.132 119.630 119.800 -0.064 0.000 2.079 235 Q HA -0.094 4.272 4.340 0.043 0.000 0.200 235 Q C 1.959 177.874 176.000 -0.142 0.000 0.974 235 Q CA 1.721 57.474 55.803 -0.084 0.000 0.840 235 Q CB -0.426 28.285 28.738 -0.046 0.000 0.898 235 Q HN 0.653 nan 8.270 nan 0.000 0.430 236 I N -0.838 119.647 120.570 -0.141 0.000 2.163 236 I HA -0.291 3.905 4.170 0.043 0.000 0.243 236 I C 1.957 177.832 176.117 -0.403 0.000 1.085 236 I CA 1.025 62.209 61.300 -0.194 0.000 1.347 236 I CB -0.219 37.657 38.000 -0.206 0.000 1.044 236 I HN 0.057 nan 8.210 nan 0.000 0.408 237 V N 0.414 120.045 119.914 -0.471 0.000 2.358 237 V HA -0.227 3.919 4.120 0.043 0.000 0.246 237 V C 2.504 178.193 176.094 -0.675 0.000 1.047 237 V CA 1.630 63.390 62.300 -0.900 0.000 1.035 237 V CB -0.744 30.818 31.823 -0.434 0.000 0.658 237 V HN 0.342 nan 8.190 nan 0.000 0.452 238 R N 0.300 120.588 120.500 -0.353 0.000 2.103 238 R HA -0.185 4.181 4.340 0.043 0.000 0.242 238 R C 2.274 178.417 176.300 -0.261 0.000 1.142 238 R CA 1.847 57.806 56.100 -0.235 0.000 0.960 238 R CB -0.440 29.774 30.300 -0.144 0.000 0.858 238 R HN 0.533 nan 8.270 nan 0.000 0.439 239 N N 0.411 118.904 118.700 -0.346 0.000 2.080 239 N HA -0.189 4.577 4.740 0.043 0.000 0.189 239 N C 1.767 176.944 175.510 -0.556 0.000 1.036 239 N CA 1.683 54.441 53.050 -0.486 0.000 0.846 239 N CB -0.572 37.508 38.487 -0.678 0.000 1.015 239 N HN 0.494 nan 8.380 nan 0.000 0.423 240 Y N 0.070 120.099 120.300 -0.452 0.000 2.352 240 Y HA 0.073 4.648 4.550 0.042 0.000 0.292 240 Y C 2.074 177.906 175.900 -0.113 0.000 1.136 240 Y CA 0.820 58.805 58.100 -0.191 0.000 1.227 240 Y CB -0.474 37.999 38.460 0.021 0.000 0.991 240 Y HN -0.016 nan 8.280 nan 0.000 0.545 241 N N 1.762 120.461 118.700 -0.001 0.000 2.084 241 N HA -0.216 4.550 4.740 0.043 0.000 0.190 241 N C 2.031 177.533 175.510 -0.013 0.000 1.030 241 N CA 1.518 54.577 53.050 0.014 0.000 0.849 241 N CB -0.230 38.256 38.487 -0.002 0.000 1.012 241 N HN 0.542 nan 8.380 nan 0.000 0.423 242 A N 0.375 123.185 122.820 -0.017 0.000 1.902 242 A HA -0.193 4.153 4.320 0.043 0.000 0.217 242 A C 2.143 179.749 177.584 0.037 0.000 1.181 242 A CA 1.345 53.390 52.037 0.013 0.000 0.623 242 A CB -1.218 17.792 19.000 0.016 0.000 0.818 242 A HN 0.633 nan 8.150 nan 0.000 0.443 243 Y N 0.512 120.800 120.300 -0.021 0.000 2.128 243 Y HA -0.175 4.405 4.550 0.050 0.000 0.284 243 Y C 1.825 177.664 175.900 -0.102 0.000 1.154 243 Y CA 1.949 60.069 58.100 0.033 0.000 1.149 243 Y CB -0.449 38.155 38.460 0.241 0.000 0.976 243 Y HN 0.189 nan 8.280 nan 0.000 0.505 244 L N 0.168 121.007 121.223 -0.641 0.000 2.093 244 L HA -0.154 4.212 4.340 0.043 0.000 0.208 244 L C 2.565 179.020 176.870 -0.691 0.000 1.085 244 L CA 1.282 55.477 54.840 -1.074 0.000 0.755 244 L CB -0.467 40.566 42.059 -1.711 0.000 0.904 244 L HN 0.137 nan 8.230 nan 0.000 0.435 245 R N -0.095 120.233 120.500 -0.287 0.000 2.241 245 R HA -0.058 4.307 4.340 0.043 0.000 0.224 245 R C 1.667 177.937 176.300 -0.051 0.000 1.101 245 R CA 0.998 57.106 56.100 0.013 0.000 0.995 245 R CB -0.194 30.160 30.300 0.090 0.000 0.870 245 R HN 0.306 nan 8.270 nan 0.000 0.463 246 A N 0.617 123.357 122.820 -0.133 0.000 2.430 246 A HA 0.049 4.395 4.320 0.043 0.000 0.243 246 A C 0.799 178.307 177.584 -0.127 0.000 1.254 246 A CA -0.249 51.737 52.037 -0.086 0.000 0.914 246 A CB 0.429 19.409 19.000 -0.032 0.000 0.998 246 A HN 0.168 nan 8.150 nan 0.000 0.515 247 S N -0.193 115.365 115.700 -0.237 0.000 3.548 247 S HA 0.213 4.709 4.470 0.043 0.000 0.195 247 S C -0.200 174.332 174.600 -0.114 0.000 1.432 247 S CA -0.152 57.900 58.200 -0.247 0.000 1.087 247 S CB -0.271 62.623 63.200 -0.510 0.000 1.337 247 S HN 0.351 nan 8.310 nan 0.000 0.505 248 D N 1.655 122.023 120.400 -0.053 0.000 2.218 248 D HA -0.094 4.572 4.640 0.043 0.000 0.204 248 D C 0.940 177.242 176.300 0.002 0.000 0.976 248 D CA 0.980 54.972 54.000 -0.012 0.000 0.853 248 D CB 0.041 40.842 40.800 0.001 0.000 0.939 248 D HN 0.445 nan 8.370 nan 0.000 0.481 249 D N -0.077 120.324 120.400 0.001 0.000 2.349 249 D HA 0.013 4.679 4.640 0.043 0.000 0.224 249 D C 0.127 176.442 176.300 0.026 0.000 1.029 249 D CA 0.087 54.096 54.000 0.016 0.000 0.879 249 D CB 0.200 41.012 40.800 0.021 0.000 0.906 249 D HN 0.161 nan 8.370 nan 0.000 0.528 250 L N 2.921 124.156 121.223 0.020 0.000 2.272 250 L HA 0.336 4.702 4.340 0.043 0.000 0.284 250 L C -2.528 174.390 176.870 0.081 0.000 1.045 250 L CA -2.190 52.678 54.840 0.048 0.000 0.842 250 L CB 0.968 43.041 42.059 0.022 0.000 1.224 250 L HN -0.295 nan 8.230 nan 0.000 0.430 251 P HA 0.178 nan 4.420 nan 0.000 0.271 251 P C -1.326 176.194 177.300 0.367 0.000 1.216 251 P CA -0.036 63.184 63.100 0.200 0.000 0.771 251 P CB 0.649 32.421 31.700 0.120 0.000 0.864 252 K N 1.939 122.533 120.400 0.324 0.000 2.385 252 K HA 0.652 4.997 4.320 0.043 0.000 0.248 252 K C -1.063 175.444 176.600 -0.155 0.000 0.955 252 K CA -1.041 55.365 56.287 0.198 0.000 0.816 252 K CB 1.943 34.549 32.500 0.177 0.000 1.250 252 K HN 0.234 nan 8.250 nan 0.000 0.434 253 L N 2.596 123.522 121.223 -0.496 0.000 2.349 253 L HA 0.507 4.873 4.340 0.043 0.000 0.278 253 L C -1.708 174.973 176.870 -0.314 0.000 0.996 253 L CA -0.523 53.899 54.840 -0.697 0.000 0.825 253 L CB 1.061 42.340 42.059 -1.299 0.000 1.243 253 L HN 0.591 nan 8.230 nan 0.000 0.412 254 F N 6.471 126.126 119.950 -0.491 0.000 2.388 254 F HA 0.594 5.144 4.527 0.039 0.000 0.358 254 F C -0.554 175.067 175.800 -0.298 0.000 1.122 254 F CA -0.918 56.789 58.000 -0.488 0.000 1.056 254 F CB 0.825 39.563 39.000 -0.437 0.000 1.155 254 F HN 0.343 nan 8.300 nan 0.000 0.461 255 I N 5.990 126.054 120.570 -0.842 0.000 2.291 255 I HA 0.191 4.387 4.170 0.043 0.000 0.290 255 I C -0.035 175.554 176.117 -0.880 0.000 1.050 255 I CA -0.406 60.515 61.300 -0.633 0.000 1.245 255 I CB 0.910 38.726 38.000 -0.308 0.000 1.405 255 I HN 0.590 nan 8.210 nan 0.000 0.478 256 E N 4.840 124.632 120.200 -0.680 0.000 2.283 256 E HA 0.197 4.573 4.350 0.043 0.000 0.278 256 E C -0.522 175.955 176.600 -0.205 0.000 1.027 256 E CA -0.303 55.822 56.400 -0.458 0.000 0.843 256 E CB 1.233 30.849 29.700 -0.141 0.000 1.062 256 E HN 0.496 nan 8.360 nan 0.000 0.401 257 S N 3.093 118.719 115.700 -0.122 0.000 2.537 257 S HA 0.110 4.606 4.470 0.043 0.000 0.275 257 S C -0.902 173.697 174.600 -0.002 0.000 1.272 257 S CA -0.581 57.590 58.200 -0.048 0.000 1.050 257 S CB 0.818 64.008 63.200 -0.016 0.000 0.961 257 S HN 0.542 nan 8.310 nan 0.000 0.496 258 D N 4.069 124.473 120.400 0.006 0.000 2.469 258 D HA 0.408 5.073 4.640 0.043 0.000 0.251 258 D C -1.827 174.490 176.300 0.029 0.000 1.173 258 D CA -2.034 51.978 54.000 0.021 0.000 0.882 258 D CB 1.771 42.581 40.800 0.015 0.000 1.129 258 D HN 0.248 nan 8.370 nan 0.000 0.549 259 P HA 0.206 nan 4.420 nan 0.000 0.251 259 P C 0.773 178.122 177.300 0.082 0.000 1.223 259 P CA 0.350 63.486 63.100 0.059 0.000 0.796 259 P CB 0.407 32.149 31.700 0.069 0.000 1.068 260 G N 1.026 109.880 108.800 0.090 0.000 2.645 260 G HA2 -0.215 3.771 3.960 0.043 0.000 0.239 260 G HA3 -0.215 3.771 3.960 0.043 0.000 0.239 260 G C -1.222 173.814 174.900 0.227 0.000 1.331 260 G CA -0.229 44.949 45.100 0.131 0.000 0.890 260 G HN 0.365 nan 8.290 nan 0.000 0.572 261 F N -0.555 119.425 119.950 0.050 0.000 2.915 261 F HA 0.543 5.096 4.527 0.043 0.000 0.350 261 F C 0.135 176.008 175.800 0.122 0.000 1.248 261 F CA -0.786 57.219 58.000 0.008 0.000 1.084 261 F CB 0.419 39.339 39.000 -0.133 0.000 1.391 261 F HN 1.029 nan 8.300 nan 0.000 0.548 262 F N 2.243 121.909 119.950 -0.473 0.000 3.090 262 F HA -0.258 4.294 4.527 0.042 0.000 0.282 262 F C 1.179 176.895 175.800 -0.139 0.000 0.923 262 F CA 1.149 58.928 58.000 -0.369 0.000 0.977 262 F CB -2.321 36.364 39.000 -0.526 0.000 0.954 262 F HN 0.480 nan 8.300 nan 0.000 0.695 263 S N -1.192 114.576 115.700 0.115 0.000 2.575 263 S HA 0.038 4.533 4.470 0.043 0.000 0.215 263 S C 1.615 176.264 174.600 0.083 0.000 0.966 263 S CA 0.111 58.380 58.200 0.115 0.000 0.911 263 S CB 0.066 63.349 63.200 0.139 0.000 0.780 263 S HN 0.412 nan 8.310 nan 0.000 0.514 264 N N 3.047 121.769 118.700 0.038 0.000 2.149 264 N HA -0.047 4.719 4.740 0.043 0.000 0.188 264 N C 1.788 177.293 175.510 -0.009 0.000 1.019 264 N CA 1.374 54.428 53.050 0.008 0.000 0.857 264 N CB -0.493 37.978 38.487 -0.028 0.000 0.997 264 N HN 0.486 nan 8.380 nan 0.000 0.426 265 A N 0.788 123.600 122.820 -0.013 0.000 2.015 265 A HA -0.008 4.338 4.320 0.043 0.000 0.219 265 A C 2.270 179.832 177.584 -0.036 0.000 1.163 265 A CA 0.649 52.666 52.037 -0.033 0.000 0.646 265 A CB -0.480 18.503 19.000 -0.027 0.000 0.806 265 A HN 0.212 nan 8.150 nan 0.000 0.448 266 I N -0.550 120.027 120.570 0.012 0.000 2.202 266 I HA -0.191 4.005 4.170 0.043 0.000 0.242 266 I C 2.308 178.381 176.117 -0.074 0.000 1.091 266 I CA 1.120 62.437 61.300 0.029 0.000 1.368 266 I CB -0.466 37.627 38.000 0.156 0.000 1.058 266 I HN 0.136 nan 8.210 nan 0.000 0.410 267 V N 0.709 120.629 119.914 0.009 0.000 2.343 267 V HA -0.292 3.854 4.120 0.043 0.000 0.247 267 V C 2.482 178.460 176.094 -0.195 0.000 1.051 267 V CA 1.988 64.254 62.300 -0.058 0.000 1.036 267 V CB -0.690 31.201 31.823 0.115 0.000 0.654 267 V HN 0.462 nan 8.190 nan 0.000 0.451 268 E N 0.216 120.331 120.200 -0.142 0.000 2.110 268 E HA -0.183 4.193 4.350 0.043 0.000 0.193 268 E C 2.285 178.747 176.600 -0.230 0.000 0.988 268 E CA 1.318 57.622 56.400 -0.160 0.000 0.804 268 E CB -0.355 29.277 29.700 -0.114 0.000 0.745 268 E HN 0.613 nan 8.360 nan 0.000 0.458 269 G N 0.695 109.336 108.800 -0.266 0.000 2.402 269 G HA2 -0.237 3.749 3.960 0.043 0.000 0.216 269 G HA3 -0.237 3.749 3.960 0.043 0.000 0.216 269 G C 1.654 176.116 174.900 -0.731 0.000 1.162 269 G CA 0.861 45.729 45.100 -0.387 0.000 0.777 269 G HN 0.388 nan 8.290 nan 0.000 0.539 270 A N 0.872 123.276 122.820 -0.694 0.000 1.940 270 A HA -0.057 4.289 4.320 0.043 0.000 0.219 270 A C 2.220 179.494 177.584 -0.517 0.000 1.176 270 A CA 1.884 53.432 52.037 -0.814 0.000 0.631 270 A CB -0.325 17.871 19.000 -1.341 0.000 0.814 270 A HN 0.394 nan 8.150 nan 0.000 0.446 271 K N -0.482 119.745 120.400 -0.288 0.000 2.486 271 K HA -0.006 4.340 4.320 0.043 0.000 0.194 271 K C 1.276 177.831 176.600 -0.076 0.000 1.033 271 K CA 0.811 57.081 56.287 -0.030 0.000 1.004 271 K CB 0.004 32.428 32.500 -0.127 0.000 0.798 271 K HN 0.430 nan 8.250 nan 0.000 0.495 272 K N 0.073 120.324 120.400 -0.248 0.000 2.426 272 K HA 0.055 4.401 4.320 0.043 0.000 0.193 272 K C -0.286 176.379 176.600 0.109 0.000 1.028 272 K CA 0.227 56.448 56.287 -0.110 0.000 1.047 272 K CB 0.271 32.682 32.500 -0.148 0.000 0.821 272 K HN -0.072 nan 8.250 nan 0.000 0.513 273 F N 2.699 122.620 119.950 -0.048 0.000 2.404 273 F HA 0.266 4.814 4.527 0.036 0.000 0.358 273 F C -1.883 173.896 175.800 -0.035 0.000 1.120 273 F CA -4.090 53.860 58.000 -0.083 0.000 1.144 273 F CB 0.187 39.107 39.000 -0.132 0.000 1.133 273 F HN -0.120 nan 8.300 nan 0.000 0.495 274 P HA 0.009 nan 4.420 nan 0.000 0.273 274 P C 0.177 177.518 177.300 0.068 0.000 1.250 274 P CA -0.144 63.008 63.100 0.086 0.000 0.793 274 P CB 0.570 32.296 31.700 0.044 0.000 1.011 275 N N -1.237 117.502 118.700 0.064 0.000 2.738 275 N HA -0.124 4.641 4.740 0.043 0.000 0.249 275 N C -1.147 174.391 175.510 0.047 0.000 1.047 275 N CA 0.816 53.903 53.050 0.061 0.000 0.707 275 N CB -1.619 36.902 38.487 0.056 0.000 0.937 275 N HN 0.357 nan 8.380 nan 0.000 0.545 276 T N 0.367 114.907 114.554 -0.022 0.000 2.779 276 T HA 0.705 5.081 4.350 0.043 0.000 0.280 276 T C 0.265 174.722 174.700 -0.405 0.000 0.987 276 T CA -0.001 61.953 62.100 -0.243 0.000 0.966 276 T CB 1.525 70.124 68.868 -0.448 0.000 0.933 276 T HN 0.428 nan 8.240 nan 0.000 0.442 277 A N 3.376 126.004 122.820 -0.320 0.000 2.331 277 A HA 0.754 5.100 4.320 0.043 0.000 0.283 277 A C -0.737 176.563 177.584 -0.473 0.000 1.142 277 A CA -0.467 51.423 52.037 -0.245 0.000 0.812 277 A CB 0.005 18.971 19.000 -0.056 0.000 1.074 277 A HN 0.737 nan 8.150 nan 0.000 0.497 278 F N 1.755 121.686 119.950 -0.031 0.000 2.436 278 F HA 0.551 5.091 4.527 0.022 0.000 0.340 278 F C 0.466 176.163 175.800 -0.172 0.000 1.113 278 F CA -0.382 57.592 58.000 -0.044 0.000 1.022 278 F CB 2.155 41.166 39.000 0.019 0.000 1.128 278 F HN 0.557 nan 8.300 nan 0.000 0.466 279 V N -0.188 119.648 119.914 -0.131 0.000 3.181 279 V HA 0.718 4.864 4.120 0.043 0.000 0.308 279 V C -1.276 174.681 176.094 -0.228 0.000 1.214 279 V CA -1.165 60.929 62.300 -0.343 0.000 1.053 279 V CB 2.472 33.726 31.823 -0.949 0.000 1.069 279 V HN 0.703 nan 8.190 nan 0.000 0.441 280 K N 0.884 121.190 120.400 -0.156 0.000 2.427 280 K HA 0.835 5.181 4.320 0.043 0.000 0.252 280 K C -1.286 175.342 176.600 0.047 0.000 0.931 280 K CA -0.635 55.618 56.287 -0.056 0.000 0.793 280 K CB 2.449 34.943 32.500 -0.011 0.000 1.211 280 K HN 1.153 nan 8.250 nan 0.000 0.426 281 V N -1.325 118.602 119.914 0.022 0.000 3.130 281 V HA 0.507 4.653 4.120 0.043 0.000 0.310 281 V C -0.656 175.445 176.094 0.011 0.000 1.158 281 V CA -1.229 61.103 62.300 0.052 0.000 1.029 281 V CB 1.797 33.661 31.823 0.068 0.000 1.057 281 V HN 0.741 nan 8.190 nan 0.000 0.436 282 K N 1.102 121.508 120.400 0.011 0.000 2.451 282 K HA 0.565 4.911 4.320 0.043 0.000 0.280 282 K C 0.092 176.689 176.600 -0.006 0.000 1.020 282 K CA 1.143 57.432 56.287 0.003 0.000 1.008 282 K CB 0.061 32.560 32.500 -0.001 0.000 0.917 282 K HN 1.675 nan 8.250 nan 0.000 0.478 283 G N 2.329 111.129 108.800 0.001 0.000 2.321 283 G HA2 0.121 4.107 3.960 0.043 0.000 0.298 283 G HA3 0.121 4.107 3.960 0.043 0.000 0.298 283 G C -0.654 174.259 174.900 0.022 0.000 1.385 283 G CA -0.854 44.246 45.100 0.001 0.000 0.856 283 G HN 0.530 nan 8.290 nan 0.000 0.584 284 L N -1.333 119.907 121.223 0.028 0.000 2.562 284 L HA 0.364 4.730 4.340 0.043 0.000 0.188 284 L C 2.085 178.997 176.870 0.069 0.000 1.342 284 L CA 0.764 55.641 54.840 0.062 0.000 1.104 284 L CB -0.229 41.844 42.059 0.024 0.000 1.257 284 L HN 0.758 nan 8.230 nan 0.000 0.632 285 H N -1.060 117.943 119.070 -0.112 0.000 2.430 285 H HA 0.188 4.770 4.556 0.043 0.000 0.297 285 H C 0.404 175.560 175.328 -0.287 0.000 1.016 285 H CA 0.224 56.127 56.048 -0.242 0.000 1.294 285 H CB 0.298 29.772 29.762 -0.481 0.000 1.465 285 H HN 0.088 nan 8.280 nan 0.000 0.547 286 F N 3.152 123.057 119.950 -0.076 0.000 2.669 286 F HA 0.134 4.687 4.527 0.044 0.000 0.353 286 F C 0.690 176.338 175.800 -0.253 0.000 1.192 286 F CA -0.492 57.357 58.000 -0.252 0.000 1.317 286 F CB 0.061 38.955 39.000 -0.178 0.000 1.652 286 F HN 0.192 nan 8.300 nan 0.000 0.608 287 L N -1.183 119.940 121.223 -0.167 0.000 2.265 287 L HA -0.156 4.210 4.340 0.043 0.000 0.215 287 L C 1.751 178.548 176.870 -0.122 0.000 1.117 287 L CA 1.159 55.931 54.840 -0.114 0.000 0.782 287 L CB -1.864 40.132 42.059 -0.105 0.000 0.914 287 L HN 0.234 nan 8.230 nan 0.000 0.441 288 Q N 0.505 120.176 119.800 -0.215 0.000 2.234 288 Q HA -0.143 4.223 4.340 0.043 0.000 0.206 288 Q C 2.020 177.952 176.000 -0.113 0.000 0.980 288 Q CA 1.507 57.191 55.803 -0.198 0.000 0.869 288 Q CB -0.300 28.198 28.738 -0.400 0.000 0.912 288 Q HN 0.593 nan 8.270 nan 0.000 0.436 289 E N -0.231 119.923 120.200 -0.077 0.000 2.442 289 E HA -0.044 4.332 4.350 0.043 0.000 0.195 289 E C 0.521 177.107 176.600 -0.023 0.000 1.030 289 E CA 0.479 56.861 56.400 -0.030 0.000 0.869 289 E CB 0.375 30.078 29.700 0.005 0.000 0.857 289 E HN 0.413 nan 8.360 nan 0.000 0.505 290 D N -0.283 120.099 120.400 -0.029 0.000 2.431 290 D HA 0.121 4.787 4.640 0.043 0.000 0.227 290 D C 0.424 176.705 176.300 -0.032 0.000 1.030 290 D CA 0.416 54.401 54.000 -0.025 0.000 0.897 290 D CB 0.840 41.631 40.800 -0.015 0.000 1.058 290 D HN 0.014 nan 8.370 nan 0.000 0.500 291 A N 1.421 124.220 122.820 -0.035 0.000 3.234 291 A HA 0.303 4.649 4.320 0.043 0.000 0.247 291 A C -1.908 175.656 177.584 -0.035 0.000 0.938 291 A CA -0.700 51.315 52.037 -0.035 0.000 1.039 291 A CB 0.732 19.718 19.000 -0.022 0.000 1.197 291 A HN -0.116 nan 8.150 nan 0.000 0.498 292 P HA -0.144 nan 4.420 nan 0.000 0.217 292 P C 0.498 177.786 177.300 -0.020 0.000 1.150 292 P CA 1.176 64.281 63.100 0.009 0.000 0.832 292 P CB 0.326 32.054 31.700 0.047 0.000 0.787 293 D N 0.258 120.622 120.400 -0.061 0.000 2.123 293 D HA -0.120 4.546 4.640 0.043 0.000 0.200 293 D C 1.878 177.964 176.300 -0.357 0.000 0.976 293 D CA 1.084 54.960 54.000 -0.208 0.000 0.831 293 D CB -0.243 40.534 40.800 -0.038 0.000 0.974 293 D HN 0.187 nan 8.370 nan 0.000 0.469 294 E N 0.907 120.975 120.200 -0.221 0.000 2.051 294 E HA -0.145 4.231 4.350 0.043 0.000 0.192 294 E C 2.041 178.500 176.600 -0.234 0.000 0.991 294 E CA 0.606 56.836 56.400 -0.284 0.000 0.799 294 E CB -0.288 29.308 29.700 -0.173 0.000 0.748 294 E HN 0.244 nan 8.360 nan 0.000 0.449 295 M N -0.030 119.536 119.600 -0.056 0.000 2.086 295 M HA -0.112 4.394 4.480 0.043 0.000 0.261 295 M C 2.136 178.474 176.300 0.062 0.000 1.067 295 M CA 2.240 57.590 55.300 0.084 0.000 1.116 295 M CB -0.367 32.296 32.600 0.105 0.000 1.348 295 M HN 0.233 nan 8.290 nan 0.000 0.407 296 G N 0.413 109.173 108.800 -0.067 0.000 2.418 296 G HA2 -0.216 3.770 3.960 0.043 0.000 0.217 296 G HA3 -0.216 3.770 3.960 0.043 0.000 0.217 296 G C 1.538 176.386 174.900 -0.086 0.000 1.158 296 G CA 0.955 46.028 45.100 -0.046 0.000 0.771 296 G HN 0.480 nan 8.290 nan 0.000 0.545 297 K N -0.750 119.466 120.400 -0.307 0.000 2.057 297 K HA -0.041 4.305 4.320 0.043 0.000 0.206 297 K C 2.252 178.845 176.600 -0.011 0.000 1.050 297 K CA 1.019 57.202 56.287 -0.173 0.000 0.935 297 K CB -0.278 32.050 32.500 -0.286 0.000 0.715 297 K HN 0.300 nan 8.250 nan 0.000 0.439 298 Y N 1.222 121.518 120.300 -0.008 0.000 2.181 298 Y HA -0.155 4.423 4.550 0.048 0.000 0.288 298 Y C 2.046 177.998 175.900 0.086 0.000 1.146 298 Y CA 0.758 58.876 58.100 0.029 0.000 1.164 298 Y CB -0.422 38.033 38.460 -0.008 0.000 0.982 298 Y HN 0.002 nan 8.280 nan 0.000 0.515 299 I N -0.333 120.393 120.570 0.260 0.000 2.315 299 I HA -0.295 3.901 4.170 0.043 0.000 0.248 299 I C 2.536 178.808 176.117 0.258 0.000 1.117 299 I CA 1.344 62.793 61.300 0.248 0.000 1.404 299 I CB -0.353 37.780 38.000 0.223 0.000 1.071 299 I HN 0.125 nan 8.210 nan 0.000 0.419 300 K N 0.915 121.438 120.400 0.205 0.000 2.026 300 K HA -0.159 4.187 4.320 0.043 0.000 0.208 300 K C 2.289 178.975 176.600 0.143 0.000 1.048 300 K CA 1.806 58.192 56.287 0.164 0.000 0.929 300 K CB 0.027 32.616 32.500 0.147 0.000 0.713 300 K HN 0.157 nan 8.250 nan 0.000 0.439 301 S N 0.651 116.449 115.700 0.164 0.000 2.368 301 S HA -0.145 4.351 4.470 0.043 0.000 0.225 301 S C 1.530 176.231 174.600 0.169 0.000 1.030 301 S CA 1.281 59.572 58.200 0.151 0.000 0.999 301 S CB -0.425 62.881 63.200 0.177 0.000 0.844 301 S HN 0.392 nan 8.310 nan 0.000 0.459 302 F N 2.608 122.602 119.950 0.072 0.000 2.102 302 F HA -0.130 4.416 4.527 0.032 0.000 0.298 302 F C 2.142 177.961 175.800 0.030 0.000 1.105 302 F CA 1.073 59.101 58.000 0.046 0.000 1.239 302 F CB -0.658 38.367 39.000 0.043 0.000 0.991 302 F HN -0.039 nan 8.300 nan 0.000 0.474 303 V N 0.635 120.540 119.914 -0.015 0.000 2.295 303 V HA -0.303 3.843 4.120 0.043 0.000 0.246 303 V C 2.297 178.309 176.094 -0.137 0.000 1.049 303 V CA 2.335 64.554 62.300 -0.135 0.000 1.024 303 V CB -0.791 31.037 31.823 0.008 0.000 0.648 303 V HN 0.349 nan 8.190 nan 0.000 0.447 304 E N -0.221 119.947 120.200 -0.053 0.000 2.097 304 E HA -0.294 4.082 4.350 0.043 0.000 0.196 304 E C 2.426 178.982 176.600 -0.074 0.000 1.000 304 E CA 1.668 58.040 56.400 -0.047 0.000 0.804 304 E CB -0.215 29.481 29.700 -0.006 0.000 0.740 304 E HN 0.457 nan 8.360 nan 0.000 0.454 305 R N 0.583 121.029 120.500 -0.090 0.000 2.075 305 R HA -0.110 4.256 4.340 0.043 0.000 0.232 305 R C 2.277 178.484 176.300 -0.155 0.000 1.126 305 R CA 0.907 56.951 56.100 -0.093 0.000 0.963 305 R CB -0.123 30.144 30.300 -0.056 0.000 0.858 305 R HN 0.006 nan 8.270 nan 0.000 0.435 306 V N 1.543 121.282 119.914 -0.292 0.000 2.282 306 V HA -0.292 3.854 4.120 0.043 0.000 0.249 306 V C 2.334 178.329 176.094 -0.166 0.000 1.057 306 V CA 1.905 64.028 62.300 -0.296 0.000 1.032 306 V CB -0.407 31.131 31.823 -0.476 0.000 0.645 306 V HN 0.373 nan 8.190 nan 0.000 0.447 307 L N -0.536 120.602 121.223 -0.142 0.000 2.141 307 L HA -0.178 4.188 4.340 0.043 0.000 0.209 307 L C 2.535 179.366 176.870 -0.065 0.000 1.094 307 L CA 1.528 56.314 54.840 -0.090 0.000 0.763 307 L CB -0.550 41.463 42.059 -0.076 0.000 0.908 307 L HN 0.295 nan 8.230 nan 0.000 0.437 308 K N 0.637 120.999 120.400 -0.063 0.000 2.062 308 K HA -0.087 4.259 4.320 0.043 0.000 0.205 308 K C 1.803 178.381 176.600 -0.037 0.000 1.051 308 K CA 1.156 57.418 56.287 -0.041 0.000 0.941 308 K CB -0.050 32.430 32.500 -0.033 0.000 0.719 308 K HN 0.130 nan 8.250 nan 0.000 0.440 309 N N 0.800 119.472 118.700 -0.047 0.000 2.364 309 N HA -0.072 4.694 4.740 0.043 0.000 0.183 309 N C -0.455 175.035 175.510 -0.033 0.000 1.022 309 N CA 0.924 53.952 53.050 -0.037 0.000 0.883 309 N CB 0.074 38.535 38.487 -0.043 0.000 0.965 309 N HN 0.206 nan 8.380 nan 0.000 0.438 310 E N 0.000 120.175 120.200 -0.042 0.000 2.725 310 E HA 0.000 4.376 4.350 0.043 0.000 0.291 310 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 310 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440