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 3dah_1_B DATA FIRST_RESID 5 DATA SEQUENCE DGLMVFTGNA NPALAQEVVK ILGIPLGKAM VSRFSDGEIQ VEIQENVRGK DATA SEQUENCE DVFVLQSTCA PTNDNLMELM IMVDALKRAS AGRITAAIPY FGYARQDRRP DATA SEQUENCE RSARVAISAK VVANMLEIAG VERIITMDLH ADQIQGFFDI PVDNIYATPI DATA SEQUENCE LLGDLRKQNY PDLLVVSPDV GGVVRARALA KQLNCDLAIX XXXXXXXXXX DATA SEQUENCE XXXXXXGEVE GRTCVIMDDM VDTAGTLCKA AQVLKERGAK QVFAYATHPV DATA SEQUENCE LSGGAADRIA ASALDELVVT DTIPLSAESL ACPKIRALSS AGLLAETFSR DATA SEQUENCE IRRGDSVMSL F 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.318 176.300 0.029 0.000 2.045 5 D CA 0.000 54.011 54.000 0.018 0.000 0.868 5 D CB 0.000 40.809 40.800 0.015 0.000 0.688 6 G N 1.461 110.283 108.800 0.037 0.000 2.317 6 G HA2 -0.267 3.694 3.960 0.002 0.000 0.227 6 G HA3 -0.267 3.694 3.960 0.002 0.000 0.227 6 G C 0.244 175.188 174.900 0.073 0.000 1.042 6 G CA 0.143 45.275 45.100 0.053 0.000 0.623 6 G HN 0.529 nan 8.290 nan 0.000 0.509 7 L N 2.037 123.295 121.223 0.059 0.000 2.453 7 L HA 0.741 5.082 4.340 0.002 0.000 0.272 7 L C 0.373 177.280 176.870 0.061 0.000 1.182 7 L CA 0.503 55.380 54.840 0.061 0.000 0.858 7 L CB 0.419 42.473 42.059 -0.009 0.000 1.120 7 L HN 0.351 nan 8.230 nan 0.000 0.474 8 M N 5.220 124.890 119.600 0.118 0.000 2.378 8 M HA 0.456 4.937 4.480 0.002 0.000 0.289 8 M C -1.407 174.983 176.300 0.149 0.000 1.136 8 M CA -0.747 54.616 55.300 0.104 0.000 0.917 8 M CB 2.276 35.004 32.600 0.214 0.000 1.669 8 M HN 0.242 nan 8.290 nan 0.000 0.461 9 V N 3.098 123.016 119.914 0.007 0.000 2.448 9 V HA 0.598 4.719 4.120 0.002 0.000 0.295 9 V C -1.003 175.052 176.094 -0.064 0.000 1.025 9 V CA -0.421 61.937 62.300 0.096 0.000 0.859 9 V CB 1.695 33.588 31.823 0.117 0.000 0.988 9 V HN 0.659 nan 8.190 nan 0.000 0.431 10 F N 1.698 121.717 119.950 0.115 0.000 2.594 10 F HA 0.799 5.327 4.527 0.002 0.000 0.335 10 F C 0.461 176.317 175.800 0.093 0.000 1.058 10 F CA -0.526 57.525 58.000 0.085 0.000 0.981 10 F CB 2.484 41.524 39.000 0.066 0.000 1.289 10 F HN 0.410 nan 8.300 nan 0.000 0.490 11 T N -0.251 114.469 114.554 0.276 0.000 2.923 11 T HA 0.586 4.937 4.350 0.002 0.000 0.311 11 T C -0.113 174.675 174.700 0.147 0.000 1.183 11 T CA -0.385 61.822 62.100 0.179 0.000 1.020 11 T CB 1.327 70.270 68.868 0.124 0.000 1.165 11 T HN 0.816 nan 8.240 nan 0.000 0.482 12 G N 1.451 110.318 108.800 0.110 0.000 2.829 12 G HA2 0.282 4.243 3.960 0.002 0.000 0.173 12 G HA3 0.282 4.243 3.960 0.002 0.000 0.173 12 G C 0.354 175.291 174.900 0.061 0.000 1.476 12 G CA -0.409 44.738 45.100 0.077 0.000 1.072 12 G HN 0.747 nan 8.290 nan 0.000 0.577 13 N N 0.034 118.760 118.700 0.045 0.000 2.203 13 N HA 0.306 5.047 4.740 0.002 0.000 0.207 13 N C 1.636 177.166 175.510 0.033 0.000 1.130 13 N CA 0.343 53.413 53.050 0.034 0.000 0.861 13 N CB 0.961 39.461 38.487 0.021 0.000 1.005 13 N HN 0.386 nan 8.380 nan 0.000 0.507 14 A N 1.853 124.699 122.820 0.043 0.000 1.898 14 A HA -0.085 4.236 4.320 0.002 0.000 0.216 14 A C 0.904 178.513 177.584 0.041 0.000 1.181 14 A CA 1.028 53.090 52.037 0.043 0.000 0.620 14 A CB -0.129 18.905 19.000 0.057 0.000 0.819 14 A HN 0.520 nan 8.150 nan 0.000 0.442 15 N N -2.370 116.360 118.700 0.050 0.000 2.635 15 N HA 0.149 4.890 4.740 0.002 0.000 0.252 15 N C -2.750 172.788 175.510 0.046 0.000 1.589 15 N CA -0.844 52.235 53.050 0.048 0.000 0.828 15 N CB 0.461 38.987 38.487 0.064 0.000 1.403 15 N HN 0.002 nan 8.380 nan 0.000 0.518 16 P HA -0.071 nan 4.420 nan 0.000 0.218 16 P C 1.567 178.881 177.300 0.024 0.000 1.148 16 P CA 1.445 64.565 63.100 0.033 0.000 0.822 16 P CB 0.319 32.034 31.700 0.025 0.000 0.784 17 A N -0.536 122.295 122.820 0.018 0.000 1.897 17 A HA -0.134 4.187 4.320 0.002 0.000 0.215 17 A C 2.096 179.686 177.584 0.010 0.000 1.181 17 A CA 1.196 53.239 52.037 0.011 0.000 0.620 17 A CB -1.601 17.403 19.000 0.007 0.000 0.821 17 A HN 0.153 nan 8.150 nan 0.000 0.443 18 L N 0.063 121.297 121.223 0.018 0.000 2.042 18 L HA -0.127 4.214 4.340 0.002 0.000 0.210 18 L C 2.615 179.492 176.870 0.013 0.000 1.076 18 L CA 2.275 57.125 54.840 0.016 0.000 0.749 18 L CB -0.888 41.191 42.059 0.034 0.000 0.893 18 L HN 0.351 nan 8.230 nan 0.000 0.432 19 A N -1.213 121.626 122.820 0.032 0.000 1.877 19 A HA -0.288 4.033 4.320 0.002 0.000 0.216 19 A C 2.270 179.861 177.584 0.012 0.000 1.186 19 A CA 1.827 53.889 52.037 0.041 0.000 0.620 19 A CB -0.703 18.336 19.000 0.065 0.000 0.822 19 A HN 0.580 nan 8.150 nan 0.000 0.443 20 Q N -0.627 119.176 119.800 0.004 0.000 2.061 20 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 20 Q C 2.044 178.032 176.000 -0.020 0.000 0.984 20 Q CA 1.902 57.699 55.803 -0.010 0.000 0.846 20 Q CB -0.100 28.634 28.738 -0.007 0.000 0.902 20 Q HN 0.615 nan 8.270 nan 0.000 0.421 21 E N -0.667 119.521 120.200 -0.020 0.000 2.106 21 E HA -0.128 4.223 4.350 0.002 0.000 0.192 21 E C 2.080 178.649 176.600 -0.052 0.000 0.984 21 E CA 0.909 57.291 56.400 -0.031 0.000 0.806 21 E CB -0.226 29.458 29.700 -0.026 0.000 0.750 21 E HN 0.219 nan 8.360 nan 0.000 0.458 22 V N 1.601 121.477 119.914 -0.064 0.000 2.295 22 V HA -0.225 3.896 4.120 0.002 0.000 0.246 22 V C 2.702 178.739 176.094 -0.095 0.000 1.049 22 V CA 1.856 64.085 62.300 -0.118 0.000 1.024 22 V CB -0.792 30.932 31.823 -0.164 0.000 0.648 22 V HN 0.214 nan 8.190 nan 0.000 0.447 23 V N -1.835 118.048 119.914 -0.052 0.000 2.515 23 V HA -0.207 3.914 4.120 0.002 0.000 0.250 23 V C 2.248 178.315 176.094 -0.045 0.000 1.058 23 V CA 1.764 64.038 62.300 -0.042 0.000 1.064 23 V CB -0.973 30.828 31.823 -0.036 0.000 0.675 23 V HN 0.461 nan 8.190 nan 0.000 0.461 24 K N 0.486 120.860 120.400 -0.043 0.000 2.032 24 K HA -0.029 4.292 4.320 0.002 0.000 0.209 24 K C 2.110 178.685 176.600 -0.042 0.000 1.048 24 K CA 2.215 58.479 56.287 -0.038 0.000 0.927 24 K CB -0.396 32.084 32.500 -0.034 0.000 0.712 24 K HN 0.501 nan 8.250 nan 0.000 0.441 25 I N 0.997 121.535 120.570 -0.054 0.000 2.394 25 I HA -0.240 3.931 4.170 0.002 0.000 0.251 25 I C 1.970 178.053 176.117 -0.057 0.000 1.136 25 I CA 0.987 62.252 61.300 -0.058 0.000 1.425 25 I CB -0.105 37.850 38.000 -0.074 0.000 1.079 25 I HN 0.123 nan 8.210 nan 0.000 0.425 26 L N 0.288 121.474 121.223 -0.061 0.000 2.313 26 L HA 0.101 4.441 4.340 0.002 0.000 0.214 26 L C 1.550 178.398 176.870 -0.038 0.000 1.119 26 L CA 0.731 55.541 54.840 -0.051 0.000 0.809 26 L CB -0.470 41.560 42.059 -0.049 0.000 0.933 26 L HN 0.494 nan 8.230 nan 0.000 0.449 27 G N 1.489 110.267 108.800 -0.036 0.000 2.149 27 G HA2 -0.260 3.700 3.960 0.002 0.000 0.235 27 G HA3 -0.260 3.700 3.960 0.002 0.000 0.235 27 G C 0.077 174.959 174.900 -0.029 0.000 1.018 27 G CA 0.420 45.502 45.100 -0.030 0.000 0.728 27 G HN 0.457 nan 8.290 nan 0.000 0.508 28 I N -2.909 117.640 120.570 -0.034 0.000 2.828 28 I HA 0.843 5.014 4.170 0.002 0.000 0.302 28 I C -2.317 173.772 176.117 -0.048 0.000 1.101 28 I CA -3.217 58.060 61.300 -0.038 0.000 1.031 28 I CB 2.267 40.244 38.000 -0.039 0.000 1.231 28 I HN -0.087 nan 8.210 nan 0.000 0.427 29 P HA 0.185 nan 4.420 nan 0.000 0.274 29 P C -0.690 176.547 177.300 -0.105 0.000 1.246 29 P CA -0.407 62.652 63.100 -0.068 0.000 0.795 29 P CB 0.971 32.632 31.700 -0.064 0.000 1.006 30 L N 1.433 122.590 121.223 -0.111 0.000 2.410 30 L HA 0.338 4.679 4.340 0.002 0.000 0.273 30 L C 1.011 177.707 176.870 -0.290 0.000 1.152 30 L CA 0.363 55.104 54.840 -0.165 0.000 0.855 30 L CB -0.287 41.710 42.059 -0.102 0.000 1.129 30 L HN 0.538 nan 8.230 nan 0.000 0.463 31 G N 4.534 112.976 108.800 -0.597 0.000 2.305 31 G HA2 0.036 3.997 3.960 0.002 0.000 0.243 31 G HA3 0.036 3.997 3.960 0.002 0.000 0.243 31 G C -0.239 174.306 174.900 -0.593 0.000 1.288 31 G CA -0.584 43.858 45.100 -1.097 0.000 0.901 31 G HN 0.569 nan 8.290 nan 0.000 0.516 32 K N 1.077 121.371 120.400 -0.177 0.000 2.349 32 K HA 0.467 4.788 4.320 0.002 0.000 0.289 32 K C 0.075 176.843 176.600 0.279 0.000 1.064 32 K CA 0.135 56.458 56.287 0.060 0.000 0.947 32 K CB 1.265 33.800 32.500 0.058 0.000 1.007 32 K HN 0.624 nan 8.250 nan 0.000 0.478 33 A N 3.709 126.663 122.820 0.224 0.000 2.547 33 A HA 0.432 4.753 4.320 0.002 0.000 0.297 33 A C -0.935 176.714 177.584 0.109 0.000 1.056 33 A CA -0.786 51.382 52.037 0.219 0.000 0.688 33 A CB 1.551 20.752 19.000 0.335 0.000 1.282 33 A HN 0.720 nan 8.150 nan 0.000 0.400 34 M N 3.320 122.957 119.600 0.061 0.000 2.077 34 M HA 0.496 4.977 4.480 0.002 0.000 0.348 34 M C -1.604 174.697 176.300 0.002 0.000 1.252 34 M CA -0.279 55.032 55.300 0.017 0.000 1.096 34 M CB 0.347 32.940 32.600 -0.011 0.000 1.568 34 M HN 0.408 nan 8.290 nan 0.000 0.456 35 V N 4.716 124.631 119.914 0.003 0.000 2.325 35 V HA 0.443 4.564 4.120 0.002 0.000 0.280 35 V C -0.263 175.811 176.094 -0.033 0.000 1.016 35 V CA -0.213 62.084 62.300 -0.006 0.000 0.818 35 V CB 1.035 32.874 31.823 0.026 0.000 1.019 35 V HN 0.991 nan 8.190 nan 0.000 0.434 36 S N 4.443 120.096 115.700 -0.078 0.000 3.132 36 S HA 0.769 5.240 4.470 0.002 0.000 0.322 36 S C -1.201 173.320 174.600 -0.132 0.000 1.124 36 S CA -0.781 57.355 58.200 -0.107 0.000 0.906 36 S CB 1.751 64.862 63.200 -0.149 0.000 1.349 36 S HN 0.579 nan 8.310 nan 0.000 0.686 37 R N 0.168 120.568 120.500 -0.167 0.000 2.725 37 R HA 0.491 4.832 4.340 0.002 0.000 0.277 37 R C -1.533 174.631 176.300 -0.226 0.000 0.987 37 R CA -0.464 55.557 56.100 -0.132 0.000 0.901 37 R CB 0.499 30.782 30.300 -0.028 0.000 1.207 37 R HN 0.512 nan 8.270 nan 0.000 0.463 38 F N 0.402 120.356 119.950 0.007 0.000 2.403 38 F HA 0.025 4.553 4.527 0.001 0.000 0.320 38 F C 2.226 178.030 175.800 0.006 0.000 1.176 38 F CA 0.386 58.389 58.000 0.006 0.000 1.206 38 F CB 0.650 39.652 39.000 0.005 0.000 1.235 38 F HN 0.644 nan 8.300 nan 0.000 0.565 39 S N 0.126 115.954 115.700 0.212 0.000 2.402 39 S HA -0.244 4.227 4.470 0.002 0.000 0.233 39 S C 1.467 176.123 174.600 0.094 0.000 1.030 39 S CA 1.623 59.890 58.200 0.112 0.000 1.003 39 S CB -0.691 62.562 63.200 0.088 0.000 0.813 39 S HN 0.783 nan 8.310 nan 0.000 0.477 40 D N 0.305 120.772 120.400 0.111 0.000 2.363 40 D HA 0.165 4.806 4.640 0.002 0.000 0.220 40 D C 1.518 177.865 176.300 0.079 0.000 0.994 40 D CA 0.922 54.966 54.000 0.073 0.000 0.890 40 D CB -0.731 40.096 40.800 0.044 0.000 0.906 40 D HN 0.764 nan 8.370 nan 0.000 0.530 41 G N 0.118 108.984 108.800 0.110 0.000 2.176 41 G HA2 -0.263 3.698 3.960 0.002 0.000 0.232 41 G HA3 -0.263 3.698 3.960 0.002 0.000 0.232 41 G C -0.025 174.940 174.900 0.109 0.000 0.986 41 G CA 0.003 45.156 45.100 0.088 0.000 0.643 41 G HN 0.449 nan 8.290 nan 0.000 0.522 42 E N 0.001 120.301 120.200 0.166 0.000 2.383 42 E HA 0.435 4.786 4.350 0.002 0.000 0.264 42 E C 0.705 177.463 176.600 0.263 0.000 1.050 42 E CA -0.429 56.085 56.400 0.190 0.000 0.896 42 E CB 0.967 30.769 29.700 0.170 0.000 0.982 42 E HN 0.397 nan 8.360 nan 0.000 0.424 43 I N 2.334 123.011 120.570 0.178 0.000 2.648 43 I HA -0.074 4.097 4.170 0.002 0.000 0.284 43 I C 0.488 176.688 176.117 0.139 0.000 1.153 43 I CA 0.623 61.988 61.300 0.108 0.000 1.426 43 I CB 0.425 38.465 38.000 0.067 0.000 1.381 43 I HN 0.390 nan 8.210 nan 0.000 0.571 44 Q N 5.969 125.705 119.800 -0.108 0.000 2.333 44 Q HA 0.600 4.941 4.340 0.002 0.000 0.265 44 Q C -1.776 174.149 176.000 -0.125 0.000 0.989 44 Q CA -0.577 55.050 55.803 -0.293 0.000 0.842 44 Q CB 1.744 29.928 28.738 -0.924 0.000 1.262 44 Q HN 0.504 nan 8.270 nan 0.000 0.451 45 V N 3.832 123.729 119.914 -0.028 0.000 2.686 45 V HA 0.458 4.579 4.120 0.002 0.000 0.306 45 V C -1.074 175.020 176.094 0.000 0.000 1.065 45 V CA -0.674 61.618 62.300 -0.013 0.000 0.894 45 V CB 1.982 33.806 31.823 0.000 0.000 1.004 45 V HN 0.850 nan 8.190 nan 0.000 0.424 46 E N 4.392 124.590 120.200 -0.004 0.000 2.263 46 E HA 0.448 4.799 4.350 0.002 0.000 0.268 46 E C -1.298 175.309 176.600 0.012 0.000 0.884 46 E CA -0.791 55.613 56.400 0.006 0.000 0.766 46 E CB 1.577 31.285 29.700 0.014 0.000 1.196 46 E HN 0.532 nan 8.360 nan 0.000 0.416 47 I N 4.211 124.773 120.570 -0.012 0.000 2.505 47 I HA 0.015 4.186 4.170 0.002 0.000 0.287 47 I C 0.659 176.816 176.117 0.067 0.000 1.104 47 I CA 0.583 61.884 61.300 0.001 0.000 1.387 47 I CB 0.690 38.621 38.000 -0.114 0.000 1.404 47 I HN 0.756 nan 8.210 nan 0.000 0.528 48 Q N 4.628 124.505 119.800 0.129 0.000 2.242 48 Q HA 0.260 4.601 4.340 0.002 0.000 0.246 48 Q C -0.112 175.956 176.000 0.112 0.000 0.883 48 Q CA 0.114 55.977 55.803 0.099 0.000 0.984 48 Q CB 0.590 29.377 28.738 0.082 0.000 1.096 48 Q HN 0.611 nan 8.270 nan 0.000 0.452 49 E N -0.413 119.873 120.200 0.142 0.000 2.390 49 E HA 0.155 4.506 4.350 0.002 0.000 0.280 49 E C -1.437 175.243 176.600 0.133 0.000 0.992 49 E CA -0.740 55.745 56.400 0.142 0.000 0.790 49 E CB 1.150 30.966 29.700 0.194 0.000 1.248 49 E HN 0.024 nan 8.360 nan 0.000 0.447 50 N N 1.661 120.421 118.700 0.100 0.000 2.468 50 N HA 0.032 4.773 4.740 0.002 0.000 0.265 50 N C 0.234 175.810 175.510 0.109 0.000 1.199 50 N CA 0.427 53.525 53.050 0.081 0.000 0.928 50 N CB 1.125 39.647 38.487 0.059 0.000 1.059 50 N HN 0.363 nan 8.380 nan 0.000 0.467 51 V N 1.716 121.681 119.914 0.085 0.000 3.330 51 V HA 0.339 4.460 4.120 0.002 0.000 0.309 51 V C 0.762 176.890 176.094 0.057 0.000 1.481 51 V CA -0.550 61.806 62.300 0.094 0.000 1.068 51 V CB -0.439 31.427 31.823 0.072 0.000 0.935 51 V HN 0.560 nan 8.190 nan 0.000 0.453 52 R N 1.840 122.365 120.500 0.042 0.000 2.473 52 R HA 0.373 4.714 4.340 0.002 0.000 0.315 52 R C 1.357 177.676 176.300 0.032 0.000 0.972 52 R CA 1.317 57.434 56.100 0.029 0.000 1.047 52 R CB -0.231 30.084 30.300 0.024 0.000 0.932 52 R HN 1.059 nan 8.270 nan 0.000 0.411 53 G N 3.293 112.108 108.800 0.026 0.000 2.155 53 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 53 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 53 G C -0.223 174.700 174.900 0.038 0.000 0.983 53 G CA 0.190 45.306 45.100 0.026 0.000 0.676 53 G HN 0.534 nan 8.290 nan 0.000 0.528 54 K N 0.483 120.914 120.400 0.051 0.000 2.118 54 K HA 0.347 4.668 4.320 0.002 0.000 0.264 54 K C -0.523 176.126 176.600 0.083 0.000 1.000 54 K CA -0.754 55.578 56.287 0.076 0.000 0.929 54 K CB 1.020 33.584 32.500 0.106 0.000 1.021 54 K HN 0.098 nan 8.250 nan 0.000 0.463 55 D N 2.166 122.631 120.400 0.109 0.000 2.453 55 D HA 0.118 4.759 4.640 0.002 0.000 0.223 55 D C -0.956 175.486 176.300 0.236 0.000 1.183 55 D CA -0.267 53.818 54.000 0.141 0.000 0.933 55 D CB 0.150 41.052 40.800 0.170 0.000 1.038 55 D HN 0.018 nan 8.370 nan 0.000 0.513 56 V N 4.901 124.915 119.914 0.167 0.000 2.394 56 V HA 0.380 4.501 4.120 0.002 0.000 0.282 56 V C 0.080 176.276 176.094 0.170 0.000 1.031 56 V CA -0.634 61.808 62.300 0.236 0.000 0.881 56 V CB 0.890 32.803 31.823 0.151 0.000 0.982 56 V HN 0.288 nan 8.190 nan 0.000 0.451 57 F N 3.411 123.367 119.950 0.010 0.000 2.444 57 F HA 0.576 5.104 4.527 0.002 0.000 0.342 57 F C 0.043 175.876 175.800 0.055 0.000 1.121 57 F CA -0.948 56.997 58.000 -0.091 0.000 0.997 57 F CB 2.025 40.812 39.000 -0.354 0.000 1.130 57 F HN 0.184 nan 8.300 nan 0.000 0.454 58 V N 5.165 125.180 119.914 0.168 0.000 2.370 58 V HA 0.254 4.375 4.120 0.002 0.000 0.283 58 V C -0.550 175.664 176.094 0.200 0.000 1.023 58 V CA -0.698 61.718 62.300 0.195 0.000 0.857 58 V CB 1.511 33.400 31.823 0.110 0.000 0.985 58 V HN 0.419 nan 8.190 nan 0.000 0.443 59 L N 5.500 126.869 121.223 0.243 0.000 2.272 59 L HA 0.631 4.972 4.340 0.002 0.000 0.284 59 L C -0.353 176.623 176.870 0.176 0.000 1.045 59 L CA 0.103 55.092 54.840 0.248 0.000 0.842 59 L CB 0.757 42.989 42.059 0.287 0.000 1.224 59 L HN 0.869 nan 8.230 nan 0.000 0.430 60 Q N 2.726 122.618 119.800 0.152 0.000 2.334 60 Q HA 0.408 4.749 4.340 0.002 0.000 0.249 60 Q C -1.201 174.863 176.000 0.107 0.000 0.909 60 Q CA -0.038 55.834 55.803 0.115 0.000 0.823 60 Q CB 1.507 30.301 28.738 0.093 0.000 1.353 60 Q HN 0.633 nan 8.270 nan 0.000 0.433 61 S N 1.579 117.348 115.700 0.115 0.000 2.562 61 S HA 0.199 4.670 4.470 0.002 0.000 0.281 61 S C 0.186 174.839 174.600 0.087 0.000 1.333 61 S CA 0.244 58.519 58.200 0.124 0.000 1.052 61 S CB 0.576 63.879 63.200 0.172 0.000 0.884 61 S HN 0.630 nan 8.310 nan 0.000 0.506 62 T N -0.073 114.506 114.554 0.042 0.000 3.285 62 T HA 0.301 4.652 4.350 0.002 0.000 0.232 62 T C 0.660 175.414 174.700 0.090 0.000 0.973 62 T CA -0.830 61.265 62.100 -0.009 0.000 1.023 62 T CB -1.549 67.221 68.868 -0.164 0.000 1.158 62 T HN 0.651 nan 8.240 nan 0.000 0.590 63 C N 0.206 119.606 119.300 0.167 0.000 2.470 63 C HA 0.883 5.344 4.460 0.002 0.000 0.350 63 C C 1.310 176.315 174.990 0.026 0.000 1.341 63 C CA -1.439 57.658 59.018 0.131 0.000 2.440 63 C CB -0.511 27.232 27.740 0.006 0.000 2.295 63 C HN 0.802 nan 8.230 nan 0.000 0.645 64 A N 2.377 125.184 122.820 -0.023 0.000 2.540 64 A HA 0.458 4.779 4.320 0.002 0.000 0.239 64 A C -1.657 175.917 177.584 -0.017 0.000 1.061 64 A CA -0.377 51.641 52.037 -0.032 0.000 0.758 64 A CB -0.807 18.164 19.000 -0.049 0.000 0.991 64 A HN 0.865 nan 8.150 nan 0.000 0.502 65 P HA 0.137 nan 4.420 nan 0.000 0.276 65 P C 0.650 177.949 177.300 -0.001 0.000 1.264 65 P CA -0.001 63.095 63.100 -0.007 0.000 0.769 65 P CB 0.779 32.480 31.700 0.002 0.000 0.840 66 T N 2.550 117.093 114.554 -0.018 0.000 2.708 66 T HA -0.154 4.197 4.350 0.002 0.000 0.266 66 T C 1.539 176.263 174.700 0.040 0.000 1.037 66 T CA 1.976 64.061 62.100 -0.026 0.000 1.146 66 T CB -0.593 68.182 68.868 -0.155 0.000 0.865 66 T HN 0.500 nan 8.240 nan 0.000 0.435 67 N N 1.086 119.828 118.700 0.070 0.000 2.188 67 N HA -0.090 4.651 4.740 0.002 0.000 0.184 67 N C 1.471 177.011 175.510 0.051 0.000 1.018 67 N CA 1.078 54.181 53.050 0.089 0.000 0.858 67 N CB -0.089 38.452 38.487 0.090 0.000 0.989 67 N HN 0.283 nan 8.380 nan 0.000 0.426 68 D N 0.610 121.032 120.400 0.037 0.000 2.117 68 D HA -0.073 4.568 4.640 0.002 0.000 0.198 68 D C 1.455 177.772 176.300 0.029 0.000 0.982 68 D CA 0.881 54.899 54.000 0.031 0.000 0.828 68 D CB -0.355 40.460 40.800 0.025 0.000 0.967 68 D HN 0.216 nan 8.370 nan 0.000 0.464 69 N N 0.577 119.293 118.700 0.027 0.000 2.188 69 N HA -0.101 4.640 4.740 0.002 0.000 0.184 69 N C 1.865 177.389 175.510 0.024 0.000 1.018 69 N CA 0.248 53.314 53.050 0.027 0.000 0.858 69 N CB -0.320 38.183 38.487 0.027 0.000 0.989 69 N HN 0.163 nan 8.380 nan 0.000 0.426 70 L N 0.528 121.765 121.223 0.022 0.000 2.027 70 L HA 0.030 4.371 4.340 0.002 0.000 0.206 70 L C 1.936 178.817 176.870 0.018 0.000 1.074 70 L CA 1.477 56.325 54.840 0.013 0.000 0.745 70 L CB -0.486 41.585 42.059 0.021 0.000 0.898 70 L HN 0.014 nan 8.230 nan 0.000 0.433 71 M N -0.596 119.018 119.600 0.023 0.000 2.229 71 M HA -0.146 4.335 4.480 0.002 0.000 0.264 71 M C 2.141 178.456 176.300 0.024 0.000 1.063 71 M CA 1.315 56.628 55.300 0.022 0.000 1.114 71 M CB -1.017 31.599 32.600 0.026 0.000 1.387 71 M HN 0.392 nan 8.290 nan 0.000 0.420 72 E N -0.053 120.163 120.200 0.026 0.000 2.077 72 E HA -0.219 4.132 4.350 0.002 0.000 0.193 72 E C 1.958 178.573 176.600 0.023 0.000 0.989 72 E CA 0.980 57.396 56.400 0.026 0.000 0.800 72 E CB -0.234 29.484 29.700 0.029 0.000 0.746 72 E HN 0.225 nan 8.360 nan 0.000 0.452 73 L N 0.836 122.075 121.223 0.026 0.000 2.017 73 L HA -0.196 4.144 4.340 0.002 0.000 0.208 73 L C 2.147 179.026 176.870 0.016 0.000 1.073 73 L CA 1.672 56.528 54.840 0.026 0.000 0.745 73 L CB -0.371 41.708 42.059 0.033 0.000 0.894 73 L HN 0.137 nan 8.230 nan 0.000 0.432 74 M N -0.802 118.808 119.600 0.016 0.000 2.065 74 M HA -0.223 4.258 4.480 0.002 0.000 0.259 74 M C 2.423 178.725 176.300 0.003 0.000 1.069 74 M CA 1.964 57.270 55.300 0.011 0.000 1.110 74 M CB -1.066 31.540 32.600 0.010 0.000 1.328 74 M HN 0.285 nan 8.290 nan 0.000 0.405 75 I N -0.563 120.011 120.570 0.007 0.000 2.353 75 I HA -0.284 3.887 4.170 0.002 0.000 0.248 75 I C 2.520 178.630 176.117 -0.013 0.000 1.119 75 I CA 0.949 62.252 61.300 0.006 0.000 1.417 75 I CB -0.306 37.708 38.000 0.024 0.000 1.078 75 I HN 0.255 nan 8.210 nan 0.000 0.421 76 M N -0.164 119.424 119.600 -0.020 0.000 2.117 76 M HA -0.178 4.303 4.480 0.002 0.000 0.262 76 M C 2.434 178.685 176.300 -0.083 0.000 1.065 76 M CA 1.510 56.776 55.300 -0.057 0.000 1.114 76 M CB -0.370 32.204 32.600 -0.043 0.000 1.361 76 M HN 0.089 nan 8.290 nan 0.000 0.408 77 V N 0.517 120.401 119.914 -0.051 0.000 2.295 77 V HA -0.302 3.819 4.120 0.002 0.000 0.246 77 V C 1.844 177.907 176.094 -0.052 0.000 1.049 77 V CA 2.340 64.609 62.300 -0.052 0.000 1.024 77 V CB -0.695 31.113 31.823 -0.025 0.000 0.648 77 V HN 0.460 nan 8.190 nan 0.000 0.447 78 D N -0.059 120.320 120.400 -0.035 0.000 2.117 78 D HA -0.151 4.490 4.640 0.002 0.000 0.197 78 D C 2.120 178.396 176.300 -0.041 0.000 0.987 78 D CA 1.471 55.453 54.000 -0.030 0.000 0.829 78 D CB -0.159 40.632 40.800 -0.016 0.000 0.961 78 D HN 0.386 nan 8.370 nan 0.000 0.460 79 A N -0.075 122.714 122.820 -0.052 0.000 1.902 79 A HA -0.120 4.201 4.320 0.002 0.000 0.217 79 A C 2.040 179.571 177.584 -0.088 0.000 1.181 79 A CA 0.937 52.937 52.037 -0.062 0.000 0.623 79 A CB -0.644 18.313 19.000 -0.072 0.000 0.818 79 A HN 0.301 nan 8.150 nan 0.000 0.443 80 L N -0.127 121.021 121.223 -0.124 0.000 2.027 80 L HA -0.093 4.248 4.340 0.002 0.000 0.206 80 L C 2.357 179.178 176.870 -0.083 0.000 1.074 80 L CA 2.234 56.988 54.840 -0.144 0.000 0.745 80 L CB -1.109 40.838 42.059 -0.187 0.000 0.898 80 L HN 0.522 nan 8.230 nan 0.000 0.433 81 K N -0.292 120.069 120.400 -0.064 0.000 2.032 81 K HA -0.179 4.142 4.320 0.002 0.000 0.209 81 K C 2.149 178.730 176.600 -0.032 0.000 1.048 81 K CA 1.407 57.669 56.287 -0.042 0.000 0.927 81 K CB 0.007 32.486 32.500 -0.034 0.000 0.712 81 K HN 0.201 nan 8.250 nan 0.000 0.441 82 R N -0.413 120.068 120.500 -0.031 0.000 2.189 82 R HA -0.022 4.319 4.340 0.002 0.000 0.223 82 R C 1.792 178.081 176.300 -0.020 0.000 1.092 82 R CA 0.843 56.930 56.100 -0.022 0.000 0.989 82 R CB -0.026 30.263 30.300 -0.018 0.000 0.876 82 R HN 0.175 nan 8.270 nan 0.000 0.457 83 A N 0.576 123.379 122.820 -0.029 0.000 2.278 83 A HA 0.101 4.422 4.320 0.002 0.000 0.212 83 A C 0.392 177.967 177.584 -0.015 0.000 1.213 83 A CA 0.018 52.041 52.037 -0.022 0.000 0.840 83 A CB 0.168 19.147 19.000 -0.035 0.000 0.866 83 A HN 0.163 nan 8.150 nan 0.000 0.489 84 S N -1.638 114.052 115.700 -0.017 0.000 3.812 84 S HA -0.140 4.331 4.470 0.002 0.000 0.341 84 S C 0.476 175.072 174.600 -0.005 0.000 1.057 84 S CA 0.207 58.401 58.200 -0.009 0.000 1.015 84 S CB -2.382 60.817 63.200 -0.002 0.000 0.893 84 S HN 1.789 nan 8.310 nan 0.000 0.476 85 A N 0.798 123.609 122.820 -0.015 0.000 2.540 85 A HA 0.577 4.898 4.320 0.002 0.000 0.239 85 A C 1.593 179.176 177.584 -0.003 0.000 1.061 85 A CA 0.395 52.428 52.037 -0.006 0.000 0.758 85 A CB 0.004 18.989 19.000 -0.025 0.000 0.991 85 A HN 1.045 nan 8.150 nan 0.000 0.502 86 G N 1.095 109.901 108.800 0.011 0.000 2.418 86 G HA2 0.062 4.022 3.960 0.002 0.000 0.217 86 G HA3 0.062 4.022 3.960 0.002 0.000 0.217 86 G C 0.822 175.718 174.900 -0.008 0.000 1.158 86 G CA 1.209 46.313 45.100 0.007 0.000 0.771 86 G HN 0.923 nan 8.290 nan 0.000 0.545 87 R N -1.278 119.212 120.500 -0.016 0.000 2.594 87 R HA 0.540 4.881 4.340 0.002 0.000 0.265 87 R C -1.986 174.264 176.300 -0.083 0.000 1.070 87 R CA -0.741 55.328 56.100 -0.051 0.000 0.909 87 R CB 1.149 31.415 30.300 -0.058 0.000 1.243 87 R HN 0.033 nan 8.270 nan 0.000 0.455 88 I N 2.723 123.222 120.570 -0.119 0.000 2.418 88 I HA 0.326 4.497 4.170 0.002 0.000 0.287 88 I C -0.680 175.295 176.117 -0.237 0.000 1.008 88 I CA -0.651 60.561 61.300 -0.147 0.000 1.104 88 I CB 2.425 40.368 38.000 -0.094 0.000 1.264 88 I HN 0.520 nan 8.210 nan 0.000 0.438 89 T N 5.314 119.633 114.554 -0.392 0.000 2.786 89 T HA 0.539 4.890 4.350 0.002 0.000 0.283 89 T C -0.024 174.482 174.700 -0.323 0.000 0.992 89 T CA -0.499 61.290 62.100 -0.517 0.000 0.954 89 T CB 1.480 69.642 68.868 -1.176 0.000 0.934 89 T HN 0.621 nan 8.240 nan 0.000 0.440 90 A N 2.890 125.603 122.820 -0.178 0.000 2.310 90 A HA 0.681 5.002 4.320 0.002 0.000 0.300 90 A C 0.577 178.152 177.584 -0.016 0.000 1.269 90 A CA -0.750 51.256 52.037 -0.053 0.000 0.909 90 A CB -0.070 18.934 19.000 0.007 0.000 1.144 90 A HN 0.970 nan 8.150 nan 0.000 0.540 91 A N 3.854 126.717 122.820 0.072 0.000 2.478 91 A HA 0.588 4.909 4.320 0.002 0.000 0.327 91 A C -0.212 177.489 177.584 0.195 0.000 1.431 91 A CA -0.240 51.910 52.037 0.190 0.000 1.014 91 A CB -0.547 18.695 19.000 0.404 0.000 1.143 91 A HN 0.736 nan 8.150 nan 0.000 0.532 92 I N 4.828 125.499 120.570 0.167 0.000 2.479 92 I HA 0.226 4.397 4.170 0.002 0.000 0.279 92 I C -1.878 174.344 176.117 0.175 0.000 1.102 92 I CA -1.779 59.623 61.300 0.169 0.000 1.196 92 I CB 1.724 39.847 38.000 0.205 0.000 1.427 92 I HN 0.385 nan 8.210 nan 0.000 0.503 93 P HA -0.206 nan 4.420 nan 0.000 0.215 93 P C -0.059 177.382 177.300 0.235 0.000 1.157 93 P CA 1.316 64.544 63.100 0.214 0.000 0.868 93 P CB 0.059 31.889 31.700 0.217 0.000 0.788 94 Y N -0.192 120.117 120.300 0.015 0.000 2.353 94 Y HA 0.433 4.985 4.550 0.002 0.000 0.340 94 Y C -0.830 175.025 175.900 -0.075 0.000 0.972 94 Y CA -1.596 56.351 58.100 -0.255 0.000 1.157 94 Y CB -0.020 38.263 38.460 -0.296 0.000 1.157 94 Y HN -0.235 nan 8.280 nan 0.000 0.495 95 F N 6.579 126.099 119.950 -0.718 0.000 2.368 95 F HA 0.505 5.034 4.527 0.002 0.000 0.362 95 F C 0.826 176.177 175.800 -0.749 0.000 1.137 95 F CA -0.536 57.172 58.000 -0.487 0.000 1.161 95 F CB 0.026 38.900 39.000 -0.209 0.000 1.265 95 F HN 0.711 nan 8.300 nan 0.000 0.530 96 G N 3.550 111.849 108.800 -0.834 0.000 2.544 96 G HA2 0.137 4.098 3.960 0.002 0.000 0.242 96 G HA3 0.137 4.098 3.960 0.002 0.000 0.242 96 G C -0.580 174.145 174.900 -0.292 0.000 1.247 96 G CA -0.034 44.735 45.100 -0.551 0.000 0.840 96 G HN 0.873 nan 8.290 nan 0.000 0.578 97 Y N -1.130 119.085 120.300 -0.142 0.000 4.929 97 Y HA -0.322 4.229 4.550 0.002 0.000 0.253 97 Y C 2.333 178.291 175.900 0.096 0.000 0.946 97 Y CA 0.875 58.959 58.100 -0.026 0.000 1.905 97 Y CB -1.660 36.777 38.460 -0.039 0.000 1.400 97 Y HN 0.744 nan 8.280 nan 0.000 0.531 98 A N 0.076 123.035 122.820 0.231 0.000 2.070 98 A HA -0.169 4.152 4.320 0.002 0.000 0.220 98 A C 2.173 179.875 177.584 0.196 0.000 1.159 98 A CA 1.781 53.990 52.037 0.288 0.000 0.656 98 A CB -0.413 18.731 19.000 0.241 0.000 0.800 98 A HN 0.571 nan 8.150 nan 0.000 0.453 99 R N -1.381 119.135 120.500 0.026 0.000 2.275 99 R HA 0.018 4.359 4.340 0.002 0.000 0.199 99 R C 0.549 176.918 176.300 0.114 0.000 0.989 99 R CA 0.522 56.594 56.100 -0.046 0.000 1.016 99 R CB 0.083 30.261 30.300 -0.203 0.000 0.918 99 R HN 0.402 nan 8.270 nan 0.000 0.473 100 Q N 1.298 121.201 119.800 0.171 0.000 2.771 100 Q HA 0.010 4.351 4.340 0.002 0.000 0.239 100 Q C -0.793 175.338 176.000 0.218 0.000 1.231 100 Q CA -0.087 55.821 55.803 0.176 0.000 1.056 100 Q CB 0.507 29.352 28.738 0.179 0.000 1.284 100 Q HN 0.171 nan 8.270 nan 0.000 0.558 101 D N 1.389 121.936 120.400 0.245 0.000 2.469 101 D HA 0.117 4.758 4.640 0.002 0.000 0.215 101 D C -0.032 176.450 176.300 0.302 0.000 1.154 101 D CA -0.165 54.057 54.000 0.370 0.000 0.832 101 D CB 0.330 41.324 40.800 0.325 0.000 1.008 101 D HN 0.489 nan 8.370 nan 0.000 0.506 102 R N -1.558 119.041 120.500 0.166 0.000 2.752 102 R HA 0.540 4.881 4.340 0.002 0.000 0.277 102 R C -1.479 174.860 176.300 0.065 0.000 1.024 102 R CA -1.041 55.126 56.100 0.110 0.000 0.866 102 R CB 0.829 31.196 30.300 0.112 0.000 1.278 102 R HN -0.219 nan 8.270 nan 0.000 0.473 103 R N 0.883 121.409 120.500 0.043 0.000 2.247 103 R HA 0.359 4.700 4.340 0.002 0.000 0.329 103 R C -2.455 173.865 176.300 0.034 0.000 1.014 103 R CA -1.857 54.261 56.100 0.029 0.000 0.907 103 R CB 1.359 31.666 30.300 0.012 0.000 1.146 103 R HN 0.352 nan 8.270 nan 0.000 0.499 104 P HA -0.066 nan 4.420 nan 0.000 0.264 104 P C -0.134 177.182 177.300 0.027 0.000 1.183 104 P CA -0.031 63.091 63.100 0.037 0.000 0.763 104 P CB 0.512 32.235 31.700 0.039 0.000 0.807 105 R N 2.911 123.426 120.500 0.026 0.000 3.108 105 R HA -0.290 4.051 4.340 0.002 0.000 0.226 105 R C -0.079 176.231 176.300 0.016 0.000 0.875 105 R CA 1.082 57.193 56.100 0.020 0.000 0.595 105 R CB -2.117 28.194 30.300 0.018 0.000 1.074 105 R HN 0.490 nan 8.270 nan 0.000 0.492 106 S N -3.134 112.576 115.700 0.017 0.000 3.635 106 S HA -0.260 4.211 4.470 0.002 0.000 0.328 106 S C 0.381 174.986 174.600 0.008 0.000 1.135 106 S CA 0.545 58.752 58.200 0.011 0.000 0.942 106 S CB -1.136 62.069 63.200 0.008 0.000 0.930 106 S HN 0.840 nan 8.310 nan 0.000 0.512 107 A N 0.926 123.753 122.820 0.011 0.000 2.448 107 A HA 0.375 4.696 4.320 0.002 0.000 0.239 107 A C 0.798 178.385 177.584 0.005 0.000 1.080 107 A CA 0.127 52.170 52.037 0.010 0.000 0.779 107 A CB 0.196 19.204 19.000 0.014 0.000 1.026 107 A HN 0.543 nan 8.150 nan 0.000 0.499 108 R N 0.613 121.115 120.500 0.002 0.000 4.164 108 R HA 0.269 4.610 4.340 0.002 0.000 0.195 108 R C -0.161 176.137 176.300 -0.004 0.000 1.712 108 R CA -0.025 56.073 56.100 -0.003 0.000 1.457 108 R CB -0.730 29.567 30.300 -0.004 0.000 1.387 108 R HN 0.593 nan 8.270 nan 0.000 0.785 109 V N -2.552 117.360 119.914 -0.003 0.000 3.166 109 V HA 0.873 4.994 4.120 0.002 0.000 0.317 109 V C 0.101 176.185 176.094 -0.016 0.000 1.136 109 V CA -1.405 60.893 62.300 -0.002 0.000 1.035 109 V CB 1.767 33.597 31.823 0.012 0.000 1.110 109 V HN 0.309 nan 8.190 nan 0.000 0.450 110 A N 1.087 123.894 122.820 -0.021 0.000 2.302 110 A HA 0.773 5.094 4.320 0.002 0.000 0.285 110 A C -0.045 177.510 177.584 -0.047 0.000 1.105 110 A CA -0.727 51.281 52.037 -0.049 0.000 0.816 110 A CB 0.185 19.145 19.000 -0.067 0.000 1.067 110 A HN 0.877 nan 8.150 nan 0.000 0.489 111 I N 2.797 123.313 120.570 -0.090 0.000 2.224 111 I HA 0.039 4.210 4.170 0.002 0.000 0.293 111 I C 0.983 177.019 176.117 -0.136 0.000 1.155 111 I CA -0.066 61.170 61.300 -0.107 0.000 1.297 111 I CB 0.181 38.060 38.000 -0.200 0.000 1.487 111 I HN 0.701 nan 8.210 nan 0.000 0.564 112 S N 3.385 119.044 115.700 -0.068 0.000 2.400 112 S HA -0.226 4.245 4.470 0.002 0.000 0.232 112 S C 2.258 176.806 174.600 -0.086 0.000 1.025 112 S CA 1.568 59.682 58.200 -0.143 0.000 0.993 112 S CB -0.009 63.109 63.200 -0.137 0.000 0.808 112 S HN 0.799 nan 8.310 nan 0.000 0.478 113 A N 1.466 124.354 122.820 0.113 0.000 2.015 113 A HA -0.064 4.257 4.320 0.002 0.000 0.219 113 A C 2.010 179.700 177.584 0.176 0.000 1.163 113 A CA 1.776 54.014 52.037 0.334 0.000 0.646 113 A CB -0.395 18.938 19.000 0.555 0.000 0.806 113 A HN 0.377 nan 8.150 nan 0.000 0.448 114 K N 0.018 120.283 120.400 -0.226 0.000 2.062 114 K HA -0.013 4.308 4.320 0.002 0.000 0.205 114 K C 1.622 178.052 176.600 -0.283 0.000 1.051 114 K CA 1.681 57.669 56.287 -0.499 0.000 0.941 114 K CB -0.694 31.259 32.500 -0.912 0.000 0.719 114 K HN 0.145 nan 8.250 nan 0.000 0.440 115 V N 0.457 120.234 119.914 -0.228 0.000 2.282 115 V HA -0.274 3.847 4.120 0.002 0.000 0.249 115 V C 2.307 178.317 176.094 -0.141 0.000 1.057 115 V CA 2.003 64.192 62.300 -0.185 0.000 1.032 115 V CB -0.527 31.173 31.823 -0.205 0.000 0.645 115 V HN 0.177 nan 8.190 nan 0.000 0.447 116 V N 0.190 120.041 119.914 -0.106 0.000 2.343 116 V HA -0.242 3.879 4.120 0.002 0.000 0.247 116 V C 2.702 178.834 176.094 0.063 0.000 1.051 116 V CA 1.865 64.155 62.300 -0.017 0.000 1.036 116 V CB -1.255 30.569 31.823 0.003 0.000 0.654 116 V HN 0.562 nan 8.190 nan 0.000 0.451 117 A N 0.718 123.510 122.820 -0.046 0.000 1.865 117 A HA -0.273 4.048 4.320 0.002 0.000 0.217 117 A C 2.093 179.562 177.584 -0.191 0.000 1.191 117 A CA 2.288 54.064 52.037 -0.435 0.000 0.623 117 A CB -0.772 17.562 19.000 -1.109 0.000 0.826 117 A HN 0.580 nan 8.150 nan 0.000 0.444 118 N N -0.383 118.218 118.700 -0.165 0.000 2.104 118 N HA -0.151 4.590 4.740 0.002 0.000 0.190 118 N C 1.760 177.250 175.510 -0.033 0.000 1.024 118 N CA 1.814 54.810 53.050 -0.091 0.000 0.853 118 N CB -0.497 37.925 38.487 -0.108 0.000 1.008 118 N HN 0.583 nan 8.380 nan 0.000 0.424 119 M N 0.253 119.836 119.600 -0.029 0.000 2.080 119 M HA -0.129 4.352 4.480 0.002 0.000 0.260 119 M C 1.988 178.309 176.300 0.035 0.000 1.068 119 M CA 1.365 56.662 55.300 -0.006 0.000 1.109 119 M CB -0.337 32.251 32.600 -0.020 0.000 1.342 119 M HN 0.073 nan 8.290 nan 0.000 0.405 120 L N -0.516 120.760 121.223 0.089 0.000 2.056 120 L HA -0.200 4.141 4.340 0.002 0.000 0.207 120 L C 2.288 179.227 176.870 0.115 0.000 1.078 120 L CA 1.356 56.276 54.840 0.133 0.000 0.749 120 L CB -0.699 41.516 42.059 0.259 0.000 0.901 120 L HN 0.324 nan 8.230 nan 0.000 0.433 121 E N 0.059 120.337 120.200 0.130 0.000 2.077 121 E HA -0.258 4.093 4.350 0.002 0.000 0.193 121 E C 2.125 178.751 176.600 0.044 0.000 0.989 121 E CA 1.202 57.659 56.400 0.095 0.000 0.800 121 E CB -0.106 29.654 29.700 0.101 0.000 0.746 121 E HN 0.300 nan 8.360 nan 0.000 0.452 122 I N 0.631 121.217 120.570 0.026 0.000 2.493 122 I HA -0.166 4.005 4.170 0.002 0.000 0.254 122 I C 1.970 178.091 176.117 0.007 0.000 1.160 122 I CA 0.770 62.075 61.300 0.008 0.000 1.445 122 I CB -0.059 37.938 38.000 -0.005 0.000 1.086 122 I HN 0.004 nan 8.210 nan 0.000 0.433 123 A N -0.380 122.448 122.820 0.013 0.000 2.067 123 A HA 0.351 4.672 4.320 0.002 0.000 0.217 123 A C 1.851 179.435 177.584 -0.001 0.000 1.156 123 A CA 0.879 52.920 52.037 0.006 0.000 0.683 123 A CB -0.665 18.341 19.000 0.010 0.000 0.808 123 A HN 0.690 nan 8.150 nan 0.000 0.455 124 G N -1.916 106.887 108.800 0.005 0.000 2.147 124 G HA2 -0.083 3.878 3.960 0.002 0.000 0.128 124 G HA3 -0.083 3.878 3.960 0.002 0.000 0.128 124 G C -0.042 174.850 174.900 -0.013 0.000 1.026 124 G CA -0.142 44.954 45.100 -0.006 0.000 0.693 124 G HN 0.623 nan 8.290 nan 0.000 0.499 125 V N 0.661 120.577 119.914 0.002 0.000 2.521 125 V HA 0.276 4.397 4.120 0.002 0.000 0.286 125 V C 1.367 177.448 176.094 -0.022 0.000 1.034 125 V CA 0.955 63.246 62.300 -0.014 0.000 1.045 125 V CB 1.403 33.239 31.823 0.021 0.000 0.974 125 V HN 0.500 nan 8.190 nan 0.000 0.480 126 E N 3.600 123.760 120.200 -0.067 0.000 2.307 126 E HA 0.201 4.552 4.350 0.002 0.000 0.195 126 E C 0.301 176.841 176.600 -0.099 0.000 0.975 126 E CA 0.336 56.694 56.400 -0.070 0.000 0.878 126 E CB 0.490 30.141 29.700 -0.082 0.000 0.845 126 E HN 0.587 nan 8.360 nan 0.000 0.488 127 R N 0.482 120.889 120.500 -0.155 0.000 2.626 127 R HA 0.428 4.769 4.340 0.002 0.000 0.274 127 R C -1.165 174.999 176.300 -0.226 0.000 1.031 127 R CA -0.690 55.294 56.100 -0.192 0.000 0.898 127 R CB 1.955 32.123 30.300 -0.221 0.000 1.222 127 R HN -0.065 nan 8.270 nan 0.000 0.455 128 I N 3.914 124.325 120.570 -0.265 0.000 2.433 128 I HA 0.450 4.621 4.170 0.002 0.000 0.292 128 I C -0.101 175.900 176.117 -0.193 0.000 1.001 128 I CA -0.684 60.448 61.300 -0.280 0.000 1.119 128 I CB 1.709 39.373 38.000 -0.560 0.000 1.289 128 I HN 0.534 nan 8.210 nan 0.000 0.438 129 I N 4.582 125.099 120.570 -0.089 0.000 2.406 129 I HA 0.459 4.630 4.170 0.002 0.000 0.290 129 I C 0.167 176.302 176.117 0.029 0.000 0.999 129 I CA -0.212 61.090 61.300 0.003 0.000 1.124 129 I CB 2.169 40.258 38.000 0.149 0.000 1.289 129 I HN 0.505 nan 8.210 nan 0.000 0.441 130 T N 6.481 121.023 114.554 -0.019 0.000 2.883 130 T HA 0.571 4.922 4.350 0.002 0.000 0.301 130 T C -1.264 173.409 174.700 -0.044 0.000 1.158 130 T CA -0.649 61.452 62.100 0.001 0.000 1.007 130 T CB 1.827 70.671 68.868 -0.039 0.000 1.186 130 T HN 0.565 nan 8.240 nan 0.000 0.499 131 M N 2.792 122.412 119.600 0.033 0.000 2.243 131 M HA 0.353 4.834 4.480 0.002 0.000 0.324 131 M C -0.714 175.637 176.300 0.085 0.000 1.031 131 M CA -0.193 55.104 55.300 -0.006 0.000 0.949 131 M CB 0.853 33.513 32.600 0.100 0.000 1.615 131 M HN 0.763 nan 8.290 nan 0.000 0.430 132 D N 2.998 123.311 120.400 -0.145 0.000 2.704 132 D HA -0.178 4.463 4.640 0.002 0.000 0.232 132 D C -0.504 175.873 176.300 0.128 0.000 1.183 132 D CA 0.498 54.480 54.000 -0.030 0.000 0.647 132 D CB -0.946 39.869 40.800 0.025 0.000 1.013 132 D HN 0.455 nan 8.370 nan 0.000 0.415 133 L N 0.827 122.043 121.223 -0.012 0.000 2.640 133 L HA -0.110 4.231 4.340 0.002 0.000 0.280 133 L C 1.921 178.828 176.870 0.061 0.000 1.229 133 L CA 0.746 55.583 54.840 -0.005 0.000 0.919 133 L CB 0.470 42.452 42.059 -0.128 0.000 1.168 133 L HN 0.229 nan 8.230 nan 0.000 0.496 134 H N 3.939 123.029 119.070 0.033 0.000 2.387 134 H HA 0.093 4.650 4.556 0.002 0.000 0.299 134 H C 0.181 175.527 175.328 0.030 0.000 1.099 134 H CA 1.394 57.481 56.048 0.066 0.000 1.315 134 H CB 0.338 30.151 29.762 0.085 0.000 1.380 134 H HN 0.660 nan 8.280 nan 0.000 0.513 135 A N -0.288 122.488 122.820 -0.073 0.000 2.359 135 A HA 0.271 4.592 4.320 0.002 0.000 0.303 135 A C 0.173 177.669 177.584 -0.147 0.000 1.066 135 A CA -0.395 51.555 52.037 -0.145 0.000 0.730 135 A CB 1.152 20.101 19.000 -0.085 0.000 1.211 135 A HN 0.357 nan 8.150 nan 0.000 0.439 136 D N 1.409 121.735 120.400 -0.124 0.000 2.218 136 D HA -0.134 4.507 4.640 0.002 0.000 0.204 136 D C 1.420 177.622 176.300 -0.164 0.000 0.976 136 D CA 1.539 55.471 54.000 -0.114 0.000 0.853 136 D CB 0.149 40.914 40.800 -0.058 0.000 0.939 136 D HN 0.685 nan 8.370 nan 0.000 0.481 137 Q N 0.124 119.802 119.800 -0.203 0.000 2.291 137 Q HA 0.021 4.362 4.340 0.002 0.000 0.205 137 Q C 2.156 177.801 176.000 -0.592 0.000 0.970 137 Q CA 0.289 55.925 55.803 -0.278 0.000 0.876 137 Q CB -0.166 28.448 28.738 -0.206 0.000 0.935 137 Q HN 0.374 nan 8.270 nan 0.000 0.455 138 I N 0.510 120.669 120.570 -0.685 0.000 2.423 138 I HA -0.346 3.825 4.170 0.002 0.000 0.254 138 I C 2.122 177.992 176.117 -0.412 0.000 1.151 138 I CA 1.156 61.898 61.300 -0.930 0.000 1.421 138 I CB -0.287 37.408 38.000 -0.507 0.000 1.079 138 I HN 0.307 nan 8.210 nan 0.000 0.431 139 Q N 0.335 120.001 119.800 -0.224 0.000 2.197 139 Q HA -0.192 4.149 4.340 0.002 0.000 0.207 139 Q C 2.266 178.294 176.000 0.046 0.000 0.984 139 Q CA 1.588 57.364 55.803 -0.045 0.000 0.869 139 Q CB -0.411 28.277 28.738 -0.083 0.000 0.906 139 Q HN 0.682 nan 8.270 nan 0.000 0.426 140 G N -0.786 107.979 108.800 -0.059 0.000 2.744 140 G HA2 -0.124 3.837 3.960 0.002 0.000 0.211 140 G HA3 -0.124 3.837 3.960 0.002 0.000 0.211 140 G C 0.777 175.791 174.900 0.190 0.000 1.143 140 G CA -0.084 45.041 45.100 0.042 0.000 0.788 140 G HN 0.198 nan 8.290 nan 0.000 0.534 141 F N 0.205 120.131 119.950 -0.040 0.000 2.661 141 F HA 0.368 4.895 4.527 0.001 0.000 0.298 141 F C 0.558 176.165 175.800 -0.323 0.000 1.137 141 F CA -1.107 56.770 58.000 -0.204 0.000 1.454 141 F CB -0.581 38.221 39.000 -0.330 0.000 1.103 141 F HN -0.060 nan 8.300 nan 0.000 0.577 142 F N -0.080 119.940 119.950 0.117 0.000 2.470 142 F HA 0.311 4.839 4.527 0.001 0.000 0.329 142 F C 1.163 176.980 175.800 0.029 0.000 1.072 142 F CA -0.754 57.275 58.000 0.049 0.000 0.989 142 F CB 0.881 39.880 39.000 -0.002 0.000 1.193 142 F HN -0.282 nan 8.300 nan 0.000 0.481 143 D N 2.031 122.561 120.400 0.217 0.000 2.440 143 D HA 0.178 4.819 4.640 0.002 0.000 0.216 143 D C -0.027 176.334 176.300 0.101 0.000 1.150 143 D CA 0.446 54.519 54.000 0.122 0.000 0.832 143 D CB 0.382 41.226 40.800 0.073 0.000 0.992 143 D HN 0.374 nan 8.370 nan 0.000 0.502 144 I N -2.568 118.081 120.570 0.132 0.000 2.863 144 I HA 0.576 4.747 4.170 0.002 0.000 0.311 144 I C -2.611 173.497 176.117 -0.015 0.000 1.026 144 I CA -2.664 58.664 61.300 0.047 0.000 1.077 144 I CB 1.351 39.374 38.000 0.038 0.000 1.262 144 I HN -0.395 nan 8.210 nan 0.000 0.461 145 P HA 0.138 nan 4.420 nan 0.000 0.264 145 P C -0.871 176.331 177.300 -0.164 0.000 1.193 145 P CA -0.017 63.035 63.100 -0.080 0.000 0.763 145 P CB 0.699 32.361 31.700 -0.064 0.000 0.810 146 V N 4.148 123.961 119.914 -0.169 0.000 2.407 146 V HA 0.226 4.347 4.120 0.002 0.000 0.291 146 V C -0.260 175.743 176.094 -0.151 0.000 1.018 146 V CA -0.461 61.689 62.300 -0.250 0.000 0.842 146 V CB 1.763 33.385 31.823 -0.336 0.000 0.996 146 V HN 0.436 nan 8.190 nan 0.000 0.426 147 D N 3.750 124.073 120.400 -0.128 0.000 2.373 147 D HA 0.225 4.866 4.640 0.002 0.000 0.227 147 D C -0.311 175.920 176.300 -0.115 0.000 1.091 147 D CA -0.099 53.861 54.000 -0.067 0.000 0.840 147 D CB 1.519 42.323 40.800 0.007 0.000 1.060 147 D HN 0.503 nan 8.370 nan 0.000 0.502 148 N N 3.136 121.735 118.700 -0.169 0.000 2.439 148 N HA 0.231 4.972 4.740 0.002 0.000 0.249 148 N C -0.309 174.882 175.510 -0.532 0.000 1.003 148 N CA -0.521 52.338 53.050 -0.319 0.000 0.942 148 N CB 0.457 38.741 38.487 -0.338 0.000 1.115 148 N HN 0.388 nan 8.380 nan 0.000 0.505 149 I N -0.315 119.937 120.570 -0.530 0.000 2.783 149 I HA 0.550 4.721 4.170 0.002 0.000 0.312 149 I C -0.974 174.513 176.117 -1.051 0.000 0.988 149 I CA -0.908 59.918 61.300 -0.791 0.000 1.182 149 I CB 1.065 38.909 38.000 -0.260 0.000 1.368 149 I HN 0.290 nan 8.210 nan 0.000 0.511 150 Y N 1.614 121.257 120.300 -1.095 0.000 2.393 150 Y HA 0.580 5.130 4.550 0.001 0.000 0.341 150 Y C 0.865 176.656 175.900 -0.182 0.000 0.988 150 Y CA -0.768 57.017 58.100 -0.525 0.000 1.078 150 Y CB 2.172 40.353 38.460 -0.465 0.000 1.203 150 Y HN 0.682 nan 8.280 nan 0.000 0.453 151 A N 1.172 124.026 122.820 0.056 0.000 2.238 151 A HA -0.014 4.307 4.320 0.002 0.000 0.208 151 A C 1.794 179.454 177.584 0.127 0.000 1.177 151 A CA 1.062 53.152 52.037 0.088 0.000 0.804 151 A CB -0.837 18.175 19.000 0.020 0.000 0.823 151 A HN 0.925 nan 8.150 nan 0.000 0.482 152 T N 1.688 116.334 114.554 0.154 0.000 2.624 152 T HA -0.150 4.200 4.350 0.002 0.000 0.268 152 T C -0.197 174.564 174.700 0.102 0.000 1.041 152 T CA 2.142 64.309 62.100 0.112 0.000 1.159 152 T CB -1.347 67.572 68.868 0.085 0.000 0.863 152 T HN 0.423 nan 8.240 nan 0.000 0.434 153 P HA -0.004 nan 4.420 nan 0.000 0.216 153 P C 1.424 178.765 177.300 0.068 0.000 1.150 153 P CA 0.931 64.094 63.100 0.104 0.000 0.837 153 P CB -0.224 31.557 31.700 0.135 0.000 0.786 154 I N -1.622 119.002 120.570 0.090 0.000 2.162 154 I HA -0.202 3.969 4.170 0.002 0.000 0.238 154 I C 2.326 178.487 176.117 0.075 0.000 1.076 154 I CA 1.309 62.653 61.300 0.073 0.000 1.353 154 I CB -0.770 37.278 38.000 0.080 0.000 1.063 154 I HN -0.138 nan 8.210 nan 0.000 0.408 155 L N 0.218 121.495 121.223 0.089 0.000 2.017 155 L HA -0.204 4.137 4.340 0.002 0.000 0.208 155 L C 2.547 179.354 176.870 -0.105 0.000 1.073 155 L CA 1.325 56.231 54.840 0.110 0.000 0.745 155 L CB -0.599 41.553 42.059 0.154 0.000 0.894 155 L HN 0.264 nan 8.230 nan 0.000 0.432 156 L N -0.370 120.792 121.223 -0.102 0.000 2.093 156 L HA -0.101 4.240 4.340 0.002 0.000 0.208 156 L C 2.688 179.492 176.870 -0.110 0.000 1.085 156 L CA 1.209 55.961 54.840 -0.147 0.000 0.755 156 L CB -1.121 40.887 42.059 -0.086 0.000 0.904 156 L HN 0.349 nan 8.230 nan 0.000 0.435 157 G N -0.198 108.571 108.800 -0.051 0.000 2.491 157 G HA2 -0.352 3.609 3.960 0.002 0.000 0.218 157 G HA3 -0.352 3.609 3.960 0.002 0.000 0.218 157 G C 1.334 176.205 174.900 -0.049 0.000 1.180 157 G CA 1.066 46.143 45.100 -0.039 0.000 0.774 157 G HN 0.406 nan 8.290 nan 0.000 0.562 158 D N 0.041 120.432 120.400 -0.015 0.000 2.144 158 D HA -0.086 4.555 4.640 0.002 0.000 0.200 158 D C 2.489 178.763 176.300 -0.042 0.000 0.978 158 D CA 0.830 54.840 54.000 0.017 0.000 0.833 158 D CB -0.047 40.842 40.800 0.148 0.000 0.961 158 D HN 0.198 nan 8.370 nan 0.000 0.470 159 L N 1.517 122.647 121.223 -0.155 0.000 2.046 159 L HA -0.097 4.244 4.340 0.002 0.000 0.208 159 L C 2.513 179.242 176.870 -0.235 0.000 1.077 159 L CA 1.512 56.190 54.840 -0.270 0.000 0.747 159 L CB -0.478 41.253 42.059 -0.546 0.000 0.896 159 L HN -0.097 nan 8.230 nan 0.000 0.432 160 R N -0.558 119.834 120.500 -0.179 0.000 2.075 160 R HA -0.165 4.176 4.340 0.002 0.000 0.232 160 R C 2.338 178.538 176.300 -0.166 0.000 1.126 160 R CA 1.441 57.452 56.100 -0.148 0.000 0.963 160 R CB -0.358 29.880 30.300 -0.103 0.000 0.858 160 R HN 0.328 nan 8.270 nan 0.000 0.435 161 K N 0.594 120.903 120.400 -0.152 0.000 2.113 161 K HA -0.210 4.111 4.320 0.002 0.000 0.208 161 K C 1.945 178.410 176.600 -0.225 0.000 1.047 161 K CA 1.417 57.615 56.287 -0.147 0.000 0.928 161 K CB 0.174 32.611 32.500 -0.104 0.000 0.716 161 K HN 0.059 nan 8.250 nan 0.000 0.446 162 Q N 0.420 120.001 119.800 -0.366 0.000 2.167 162 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 162 Q C 0.472 176.083 176.000 -0.648 0.000 0.970 162 Q CA 0.717 56.134 55.803 -0.643 0.000 0.855 162 Q CB -0.407 27.605 28.738 -1.211 0.000 0.911 162 Q HN 0.370 nan 8.270 nan 0.000 0.438 163 N N -0.464 117.955 118.700 -0.469 0.000 2.756 163 N HA -0.182 4.559 4.740 0.002 0.000 0.248 163 N C -1.626 173.789 175.510 -0.157 0.000 1.062 163 N CA 0.261 53.167 53.050 -0.239 0.000 0.696 163 N CB -1.374 37.022 38.487 -0.152 0.000 0.946 163 N HN 0.144 nan 8.380 nan 0.000 0.548 164 Y N 0.315 120.591 120.300 -0.040 0.000 2.425 164 Y HA 0.282 4.833 4.550 0.001 0.000 0.331 164 Y C -1.228 174.684 175.900 0.020 0.000 1.157 164 Y CA -1.667 56.431 58.100 -0.002 0.000 1.372 164 Y CB -0.012 38.456 38.460 0.013 0.000 1.253 164 Y HN 0.161 nan 8.280 nan 0.000 0.536 165 P HA 0.058 nan 4.420 nan 0.000 0.278 165 P C -0.532 176.837 177.300 0.114 0.000 1.238 165 P CA -0.206 62.970 63.100 0.125 0.000 0.794 165 P CB 0.798 32.560 31.700 0.103 0.000 0.955 166 D N -0.831 119.616 120.400 0.078 0.000 2.723 166 D HA -0.172 4.469 4.640 0.002 0.000 0.236 166 D C 0.024 176.366 176.300 0.069 0.000 1.138 166 D CA 0.480 54.516 54.000 0.061 0.000 0.676 166 D CB -1.244 39.585 40.800 0.049 0.000 1.069 166 D HN 0.277 nan 8.370 nan 0.000 0.430 167 L N 0.711 121.984 121.223 0.083 0.000 2.462 167 L HA 0.271 4.612 4.340 0.002 0.000 0.272 167 L C -0.255 176.653 176.870 0.065 0.000 1.166 167 L CA 0.186 55.084 54.840 0.096 0.000 0.880 167 L CB 0.572 42.694 42.059 0.106 0.000 1.142 167 L HN 0.233 nan 8.230 nan 0.000 0.473 168 L N 5.706 126.968 121.223 0.064 0.000 2.385 168 L HA 0.591 4.932 4.340 0.002 0.000 0.273 168 L C -0.999 175.901 176.870 0.050 0.000 0.990 168 L CA -0.352 54.515 54.840 0.045 0.000 0.821 168 L CB 2.027 44.106 42.059 0.034 0.000 1.279 168 L HN 0.330 nan 8.230 nan 0.000 0.412 169 V N 5.478 125.415 119.914 0.038 0.000 2.509 169 V HA 0.530 4.651 4.120 0.002 0.000 0.284 169 V C -0.353 175.761 176.094 0.034 0.000 1.047 169 V CA -0.445 61.878 62.300 0.039 0.000 0.952 169 V CB 1.669 33.508 31.823 0.026 0.000 0.988 169 V HN 0.563 nan 8.190 nan 0.000 0.469 170 V N 4.097 124.035 119.914 0.040 0.000 2.540 170 V HA 0.427 4.548 4.120 0.002 0.000 0.302 170 V C 0.075 176.190 176.094 0.035 0.000 1.035 170 V CA -0.635 61.684 62.300 0.033 0.000 0.873 170 V CB 2.281 34.122 31.823 0.029 0.000 0.992 170 V HN 0.959 nan 8.190 nan 0.000 0.428 171 S N 5.594 121.311 115.700 0.028 0.000 2.439 171 S HA 0.370 4.841 4.470 0.002 0.000 0.282 171 S C -1.404 173.213 174.600 0.028 0.000 1.170 171 S CA -1.090 57.128 58.200 0.030 0.000 1.054 171 S CB 1.325 64.540 63.200 0.024 0.000 0.956 171 S HN 0.644 nan 8.310 nan 0.000 0.490 172 P HA 0.011 nan 4.420 nan 0.000 0.220 172 P C 0.083 177.399 177.300 0.027 0.000 1.152 172 P CA 0.884 64.001 63.100 0.029 0.000 0.812 172 P CB 0.175 31.897 31.700 0.036 0.000 0.792 173 D N -0.781 119.638 120.400 0.031 0.000 2.311 173 D HA 0.138 4.779 4.640 0.002 0.000 0.284 173 D C 1.614 177.928 176.300 0.024 0.000 1.182 173 D CA 0.284 54.302 54.000 0.030 0.000 1.111 173 D CB 0.465 41.286 40.800 0.036 0.000 1.176 173 D HN -0.102 nan 8.370 nan 0.000 0.539 174 V N -2.926 117.002 119.914 0.024 0.000 3.151 174 V HA 0.318 4.439 4.120 0.002 0.000 0.235 174 V C 1.428 177.534 176.094 0.020 0.000 1.501 174 V CA 0.280 62.592 62.300 0.020 0.000 1.211 174 V CB -0.253 31.581 31.823 0.018 0.000 1.049 174 V HN 0.406 nan 8.190 nan 0.000 0.455 175 G N 0.723 109.537 108.800 0.024 0.000 3.397 175 G HA2 0.447 4.408 3.960 0.002 0.000 0.248 175 G HA3 0.447 4.408 3.960 0.002 0.000 0.248 175 G C 0.779 175.691 174.900 0.020 0.000 1.284 175 G CA 0.796 45.909 45.100 0.021 0.000 1.570 175 G HN 0.892 nan 8.290 nan 0.000 0.587 176 G N -1.383 107.430 108.800 0.020 0.000 3.941 176 G HA2 0.103 4.064 3.960 0.002 0.000 0.222 176 G HA3 0.103 4.064 3.960 0.002 0.000 0.222 176 G C 1.018 175.928 174.900 0.017 0.000 1.118 176 G CA 0.325 45.438 45.100 0.021 0.000 0.880 176 G HN 0.176 nan 8.290 nan 0.000 0.546 177 V N 0.935 120.858 119.914 0.014 0.000 2.759 177 V HA -0.123 3.998 4.120 0.002 0.000 0.256 177 V C 2.747 178.845 176.094 0.007 0.000 1.080 177 V CA 1.493 63.800 62.300 0.011 0.000 1.101 177 V CB -0.074 31.755 31.823 0.010 0.000 0.698 177 V HN 0.231 nan 8.190 nan 0.000 0.477 178 V N 0.479 120.396 119.914 0.004 0.000 2.244 178 V HA -0.276 3.845 4.120 0.002 0.000 0.244 178 V C 2.580 178.672 176.094 -0.003 0.000 1.042 178 V CA 2.566 64.865 62.300 -0.001 0.000 1.006 178 V CB -0.707 31.114 31.823 -0.003 0.000 0.641 178 V HN 0.529 nan 8.190 nan 0.000 0.446 179 R N 0.445 120.944 120.500 -0.000 0.000 2.081 179 R HA -0.137 4.203 4.340 0.002 0.000 0.235 179 R C 2.208 178.510 176.300 0.002 0.000 1.131 179 R CA 1.750 57.849 56.100 -0.001 0.000 0.960 179 R CB -0.555 29.750 30.300 0.009 0.000 0.856 179 R HN 0.462 nan 8.270 nan 0.000 0.436 180 A N 0.799 123.624 122.820 0.009 0.000 1.902 180 A HA -0.163 4.158 4.320 0.002 0.000 0.217 180 A C 2.245 179.833 177.584 0.005 0.000 1.181 180 A CA 1.512 53.556 52.037 0.012 0.000 0.623 180 A CB -0.567 18.444 19.000 0.019 0.000 0.818 180 A HN 0.410 nan 8.150 nan 0.000 0.443 181 R N -0.657 119.845 120.500 0.002 0.000 2.115 181 R HA -0.021 4.320 4.340 0.002 0.000 0.226 181 R C 2.310 178.606 176.300 -0.007 0.000 1.100 181 R CA 1.109 57.209 56.100 -0.001 0.000 0.980 181 R CB -0.325 29.975 30.300 -0.001 0.000 0.875 181 R HN 0.468 nan 8.270 nan 0.000 0.445 182 A N 0.849 123.662 122.820 -0.011 0.000 1.933 182 A HA -0.177 4.144 4.320 0.002 0.000 0.218 182 A C 1.990 179.561 177.584 -0.023 0.000 1.175 182 A CA 1.120 53.145 52.037 -0.020 0.000 0.628 182 A CB -0.453 18.529 19.000 -0.029 0.000 0.814 182 A HN 0.356 nan 8.150 nan 0.000 0.444 183 L N -0.690 120.523 121.223 -0.018 0.000 2.109 183 L HA 0.023 4.364 4.340 0.002 0.000 0.207 183 L C 2.717 179.578 176.870 -0.016 0.000 1.086 183 L CA 1.747 56.576 54.840 -0.019 0.000 0.760 183 L CB -0.456 41.596 42.059 -0.012 0.000 0.910 183 L HN 0.336 nan 8.230 nan 0.000 0.437 184 A N -0.783 122.033 122.820 -0.007 0.000 1.898 184 A HA -0.247 4.074 4.320 0.002 0.000 0.216 184 A C 2.413 179.993 177.584 -0.007 0.000 1.181 184 A CA 1.839 53.874 52.037 -0.003 0.000 0.620 184 A CB -0.538 18.463 19.000 0.002 0.000 0.819 184 A HN 0.416 nan 8.150 nan 0.000 0.442 185 K N -0.829 119.564 120.400 -0.010 0.000 2.211 185 K HA -0.141 4.180 4.320 0.002 0.000 0.203 185 K C 2.181 178.772 176.600 -0.016 0.000 1.050 185 K CA 1.433 57.713 56.287 -0.012 0.000 0.945 185 K CB -0.090 32.402 32.500 -0.013 0.000 0.732 185 K HN 0.637 nan 8.250 nan 0.000 0.451 186 Q N -0.183 119.604 119.800 -0.021 0.000 2.302 186 Q HA 0.026 4.367 4.340 0.002 0.000 0.202 186 Q C 1.537 177.522 176.000 -0.026 0.000 0.936 186 Q CA 0.529 56.317 55.803 -0.025 0.000 0.886 186 Q CB 0.386 29.105 28.738 -0.032 0.000 0.986 186 Q HN 0.308 nan 8.270 nan 0.000 0.487 187 L N -0.200 121.009 121.223 -0.023 0.000 2.590 187 L HA 0.149 4.490 4.340 0.002 0.000 0.227 187 L C 0.052 176.915 176.870 -0.012 0.000 1.099 187 L CA -0.213 54.614 54.840 -0.022 0.000 0.872 187 L CB 0.228 42.275 42.059 -0.021 0.000 1.088 187 L HN 0.220 nan 8.230 nan 0.000 0.479 188 N N 0.662 119.357 118.700 -0.010 0.000 2.648 188 N HA -0.178 4.563 4.740 0.002 0.000 0.265 188 N C -0.679 174.832 175.510 0.001 0.000 1.100 188 N CA 0.752 53.799 53.050 -0.005 0.000 0.715 188 N CB -0.823 37.660 38.487 -0.007 0.000 0.881 188 N HN 0.520 nan 8.380 nan 0.000 0.548 189 C N -1.313 117.990 119.300 0.005 0.000 3.336 189 C HA 0.719 5.180 4.460 0.002 0.000 0.339 189 C C -0.129 174.867 174.990 0.011 0.000 1.468 189 C CA -1.322 57.703 59.018 0.012 0.000 1.287 189 C CB 1.221 28.972 27.740 0.019 0.000 1.682 189 C HN 0.427 nan 8.230 nan 0.000 0.451 190 D N 0.558 120.967 120.400 0.015 0.000 2.383 190 D HA 0.398 5.039 4.640 0.002 0.000 0.248 190 D C -0.746 175.563 176.300 0.014 0.000 1.170 190 D CA -0.017 53.990 54.000 0.013 0.000 0.977 190 D CB 1.026 41.834 40.800 0.013 0.000 1.120 190 D HN 0.592 nan 8.370 nan 0.000 0.481 191 L N 0.249 121.479 121.223 0.012 0.000 2.362 191 L HA 0.617 4.958 4.340 0.002 0.000 0.275 191 L C -1.300 175.578 176.870 0.013 0.000 0.998 191 L CA -0.429 54.419 54.840 0.013 0.000 0.820 191 L CB 1.303 43.367 42.059 0.010 0.000 1.270 191 L HN 0.450 nan 8.230 nan 0.000 0.415 192 A N 5.453 128.282 122.820 0.015 0.000 2.384 192 A HA 0.871 5.192 4.320 0.002 0.000 0.312 192 A C -0.833 176.759 177.584 0.014 0.000 1.113 192 A CA -0.591 51.454 52.037 0.013 0.000 0.779 192 A CB 1.718 20.725 19.000 0.012 0.000 1.307 192 A HN 0.704 nan 8.150 nan 0.000 0.436 212 E N -1.046 119.157 120.200 0.006 0.000 2.183 212 E HA 0.654 5.005 4.350 0.002 0.000 0.271 212 E C 0.013 176.616 176.600 0.005 0.000 0.919 212 E CA -0.679 55.724 56.400 0.005 0.000 0.781 212 E CB 2.746 32.449 29.700 0.005 0.000 1.140 212 E HN 0.268 nan 8.360 nan 0.000 0.402 213 V N 1.177 121.093 119.914 0.003 0.000 3.426 213 V HA 0.040 4.161 4.120 0.002 0.000 0.271 213 V C 0.233 176.326 176.094 -0.001 0.000 1.530 213 V CA -0.094 62.207 62.300 0.001 0.000 1.021 213 V CB 0.522 32.343 31.823 -0.003 0.000 0.824 213 V HN 0.665 nan 8.190 nan 0.000 0.432 214 E N 1.031 121.230 120.200 -0.001 0.000 2.414 214 E HA 0.293 4.644 4.350 0.002 0.000 0.263 214 E C 1.256 177.856 176.600 0.001 0.000 1.000 214 E CA 1.035 57.433 56.400 -0.003 0.000 0.914 214 E CB 0.674 30.373 29.700 -0.002 0.000 0.948 214 E HN 0.469 nan 8.360 nan 0.000 0.444 215 G N 4.284 113.084 108.800 -0.001 0.000 2.176 215 G HA2 -0.291 3.670 3.960 0.002 0.000 0.253 215 G HA3 -0.291 3.670 3.960 0.002 0.000 0.253 215 G C 0.199 175.105 174.900 0.010 0.000 0.979 215 G CA 0.377 45.479 45.100 0.004 0.000 0.641 215 G HN 0.573 nan 8.290 nan 0.000 0.530 216 R N 0.195 120.700 120.500 0.008 0.000 2.664 216 R HA 0.567 4.908 4.340 0.002 0.000 0.286 216 R C -0.494 175.814 176.300 0.012 0.000 0.967 216 R CA -0.439 55.671 56.100 0.018 0.000 0.933 216 R CB 1.181 31.493 30.300 0.020 0.000 1.146 216 R HN 0.104 nan 8.270 nan 0.000 0.468 217 T N 2.339 116.914 114.554 0.035 0.000 2.727 217 T HA 0.133 4.484 4.350 0.002 0.000 0.295 217 T C -0.089 174.643 174.700 0.054 0.000 0.915 217 T CA -0.084 62.037 62.100 0.034 0.000 1.066 217 T CB -0.143 68.770 68.868 0.075 0.000 0.891 217 T HN 0.481 nan 8.240 nan 0.000 0.516 218 C N 3.921 123.233 119.300 0.019 0.000 2.330 218 C HA 0.683 5.144 4.460 0.002 0.000 0.344 218 C C 0.563 175.609 174.990 0.095 0.000 1.273 218 C CA -0.905 58.136 59.018 0.038 0.000 1.879 218 C CB 0.324 28.063 27.740 -0.002 0.000 2.376 218 C HN 0.694 nan 8.230 nan 0.000 0.534 219 V N 5.771 125.760 119.914 0.125 0.000 2.487 219 V HA 0.619 4.740 4.120 0.002 0.000 0.298 219 V C -0.647 175.532 176.094 0.141 0.000 1.028 219 V CA -0.322 62.092 62.300 0.189 0.000 0.860 219 V CB 1.408 33.363 31.823 0.219 0.000 0.991 219 V HN 0.806 nan 8.190 nan 0.000 0.427 220 I N 7.171 127.840 120.570 0.166 0.000 2.377 220 I HA 0.517 4.688 4.170 0.002 0.000 0.293 220 I C -0.124 176.095 176.117 0.170 0.000 0.987 220 I CA -0.246 61.131 61.300 0.128 0.000 1.185 220 I CB 1.752 39.808 38.000 0.093 0.000 1.341 220 I HN 0.559 nan 8.210 nan 0.000 0.455 221 M N 6.018 125.695 119.600 0.128 0.000 2.190 221 M HA 0.423 4.904 4.480 0.002 0.000 0.312 221 M C -1.635 174.728 176.300 0.105 0.000 0.990 221 M CA -0.293 55.089 55.300 0.137 0.000 0.927 221 M CB 1.210 33.870 32.600 0.101 0.000 1.571 221 M HN 0.525 nan 8.290 nan 0.000 0.427 222 D N 2.062 122.530 120.400 0.113 0.000 2.423 222 D HA 0.195 4.836 4.640 0.002 0.000 0.235 222 D C -0.191 176.174 176.300 0.108 0.000 1.011 222 D CA -0.111 53.953 54.000 0.106 0.000 0.963 222 D CB 1.937 42.801 40.800 0.106 0.000 1.349 222 D HN 0.737 nan 8.370 nan 0.000 0.508 223 D N 0.450 120.929 120.400 0.131 0.000 2.277 223 D HA -0.050 4.591 4.640 0.002 0.000 0.208 223 D C 0.647 177.053 176.300 0.177 0.000 0.962 223 D CA 0.548 54.633 54.000 0.142 0.000 0.865 223 D CB 0.981 41.902 40.800 0.201 0.000 0.939 223 D HN 0.242 nan 8.370 nan 0.000 0.510 224 M N 0.447 120.163 119.600 0.194 0.000 2.470 224 M HA 0.365 4.846 4.480 0.002 0.000 0.285 224 M C -2.260 174.114 176.300 0.123 0.000 1.213 224 M CA -0.907 54.519 55.300 0.210 0.000 0.901 224 M CB 3.292 36.054 32.600 0.270 0.000 1.718 224 M HN -0.209 nan 8.290 nan 0.000 0.469 225 V N 4.245 124.209 119.914 0.083 0.000 2.482 225 V HA 0.388 4.509 4.120 0.002 0.000 0.295 225 V C -1.088 175.015 176.094 0.016 0.000 1.026 225 V CA -0.128 62.199 62.300 0.044 0.000 0.856 225 V CB 1.632 33.471 31.823 0.027 0.000 1.001 225 V HN 1.058 nan 8.190 nan 0.000 0.424 226 D N 3.388 123.797 120.400 0.016 0.000 2.733 226 D HA 0.054 4.695 4.640 0.002 0.000 0.262 226 D C 1.831 178.126 176.300 -0.008 0.000 1.497 226 D CA 1.793 55.790 54.000 -0.004 0.000 1.101 226 D CB 0.687 41.488 40.800 0.003 0.000 1.014 226 D HN 0.624 nan 8.370 nan 0.000 0.319 227 T N -2.046 112.508 114.554 -0.001 0.000 3.035 227 T HA 0.396 4.747 4.350 0.002 0.000 0.259 227 T C 1.412 176.112 174.700 -0.001 0.000 1.078 227 T CA 1.600 63.698 62.100 -0.003 0.000 1.132 227 T CB 0.166 69.034 68.868 -0.001 0.000 0.900 227 T HN 0.531 nan 8.240 nan 0.000 0.480 228 A N 0.077 122.900 122.820 0.006 0.000 3.384 228 A HA -0.091 4.230 4.320 0.002 0.000 0.260 228 A C 1.906 179.493 177.584 0.005 0.000 1.168 228 A CA 1.390 53.431 52.037 0.006 0.000 1.253 228 A CB -2.525 16.474 19.000 -0.002 0.000 1.122 228 A HN 1.038 nan 8.150 nan 0.000 0.934 229 G N -1.194 107.609 108.800 0.006 0.000 2.450 229 G HA2 -0.038 3.923 3.960 0.002 0.000 0.220 229 G HA3 -0.038 3.923 3.960 0.002 0.000 0.220 229 G C 1.333 176.237 174.900 0.008 0.000 1.130 229 G CA 2.270 47.373 45.100 0.005 0.000 0.760 229 G HN 0.812 nan 8.290 nan 0.000 0.557 230 T N 1.097 115.659 114.554 0.014 0.000 2.809 230 T HA 0.076 4.427 4.350 0.002 0.000 0.260 230 T C 2.247 176.956 174.700 0.015 0.000 1.039 230 T CA 0.282 62.393 62.100 0.018 0.000 1.141 230 T CB -0.164 68.721 68.868 0.028 0.000 0.869 230 T HN 0.014 nan 8.240 nan 0.000 0.437 231 L N 1.108 122.342 121.223 0.017 0.000 1.990 231 L HA -0.144 4.197 4.340 0.002 0.000 0.213 231 L C 2.491 179.361 176.870 -0.000 0.000 1.072 231 L CA 1.909 56.757 54.840 0.014 0.000 0.755 231 L CB -1.029 41.039 42.059 0.015 0.000 0.889 231 L HN 0.399 nan 8.230 nan 0.000 0.432 232 C N -0.893 118.404 119.300 -0.005 0.000 2.446 232 C HA -0.094 4.367 4.460 0.002 0.000 0.279 232 C C 2.686 177.667 174.990 -0.015 0.000 1.366 232 C CA 0.205 59.214 59.018 -0.015 0.000 1.763 232 C CB -0.551 27.179 27.740 -0.016 0.000 1.929 232 C HN 0.435 nan 8.230 nan 0.000 0.509 233 K N 1.365 121.761 120.400 -0.008 0.000 2.057 233 K HA -0.086 4.235 4.320 0.002 0.000 0.207 233 K C 2.239 178.833 176.600 -0.009 0.000 1.049 233 K CA 1.534 57.816 56.287 -0.007 0.000 0.931 233 K CB -0.283 32.217 32.500 -0.001 0.000 0.714 233 K HN 0.441 nan 8.250 nan 0.000 0.440 234 A N 1.069 123.886 122.820 -0.005 0.000 1.883 234 A HA -0.178 4.143 4.320 0.002 0.000 0.217 234 A C 2.329 179.902 177.584 -0.019 0.000 1.186 234 A CA 2.050 54.084 52.037 -0.006 0.000 0.624 234 A CB -0.975 18.027 19.000 0.004 0.000 0.822 234 A HN 0.383 nan 8.150 nan 0.000 0.444 235 A N -0.932 121.871 122.820 -0.028 0.000 1.892 235 A HA -0.278 4.043 4.320 0.002 0.000 0.218 235 A C 2.234 179.787 177.584 -0.051 0.000 1.188 235 A CA 1.981 53.987 52.037 -0.052 0.000 0.631 235 A CB -0.677 18.284 19.000 -0.067 0.000 0.822 235 A HN 0.676 nan 8.150 nan 0.000 0.447 236 Q N -0.286 119.491 119.800 -0.039 0.000 2.030 236 Q HA -0.156 4.184 4.340 0.002 0.000 0.204 236 Q C 2.122 178.104 176.000 -0.029 0.000 0.986 236 Q CA 2.325 58.107 55.803 -0.034 0.000 0.843 236 Q CB -0.277 28.446 28.738 -0.025 0.000 0.904 236 Q HN 0.432 nan 8.270 nan 0.000 0.420 237 V N 1.350 121.251 119.914 -0.022 0.000 2.287 237 V HA -0.312 3.809 4.120 0.002 0.000 0.248 237 V C 2.498 178.580 176.094 -0.020 0.000 1.053 237 V CA 1.763 64.053 62.300 -0.017 0.000 1.027 237 V CB -0.646 31.171 31.823 -0.010 0.000 0.646 237 V HN 0.381 nan 8.190 nan 0.000 0.447 238 L N -0.444 120.765 121.223 -0.024 0.000 2.043 238 L HA -0.239 4.102 4.340 0.002 0.000 0.212 238 L C 2.596 179.445 176.870 -0.034 0.000 1.075 238 L CA 1.788 56.611 54.840 -0.027 0.000 0.752 238 L CB -0.600 41.439 42.059 -0.034 0.000 0.891 238 L HN 0.291 nan 8.230 nan 0.000 0.432 239 K N -0.431 119.942 120.400 -0.044 0.000 2.362 239 K HA -0.155 4.166 4.320 0.002 0.000 0.200 239 K C 1.857 178.437 176.600 -0.033 0.000 1.046 239 K CA 0.895 57.153 56.287 -0.047 0.000 0.952 239 K CB 0.024 32.489 32.500 -0.059 0.000 0.753 239 K HN 0.401 nan 8.250 nan 0.000 0.466 240 E N 0.233 120.417 120.200 -0.027 0.000 2.170 240 E HA -0.029 4.322 4.350 0.002 0.000 0.191 240 E C 1.410 178.001 176.600 -0.016 0.000 0.981 240 E CA 0.373 56.760 56.400 -0.020 0.000 0.830 240 E CB 0.389 30.078 29.700 -0.017 0.000 0.775 240 E HN 0.010 nan 8.360 nan 0.000 0.470 241 R N -0.472 120.018 120.500 -0.016 0.000 2.320 241 R HA 0.118 4.459 4.340 0.002 0.000 0.211 241 R C 0.767 177.059 176.300 -0.014 0.000 0.931 241 R CA 0.650 56.742 56.100 -0.013 0.000 1.071 241 R CB 0.425 30.718 30.300 -0.010 0.000 1.025 241 R HN 0.288 nan 8.270 nan 0.000 0.495 242 G N 0.188 108.977 108.800 -0.019 0.000 2.131 242 G HA2 -0.282 3.679 3.960 0.002 0.000 0.223 242 G HA3 -0.282 3.679 3.960 0.002 0.000 0.223 242 G C 0.310 175.196 174.900 -0.023 0.000 0.990 242 G CA 0.042 45.130 45.100 -0.019 0.000 0.671 242 G HN 0.537 nan 8.290 nan 0.000 0.521 243 A N 0.230 123.032 122.820 -0.031 0.000 2.565 243 A HA 0.469 4.790 4.320 0.002 0.000 0.237 243 A C 1.528 179.082 177.584 -0.050 0.000 1.053 243 A CA 1.579 53.593 52.037 -0.039 0.000 0.755 243 A CB 0.319 19.288 19.000 -0.053 0.000 0.980 243 A HN 0.565 nan 8.150 nan 0.000 0.506 244 K N 1.132 121.507 120.400 -0.041 0.000 2.002 244 K HA -0.120 4.201 4.320 0.002 0.000 0.209 244 K C 0.496 177.045 176.600 -0.085 0.000 1.048 244 K CA 1.603 57.866 56.287 -0.039 0.000 0.930 244 K CB -0.047 32.448 32.500 -0.008 0.000 0.714 244 K HN 0.868 nan 8.250 nan 0.000 0.438 245 Q N -0.698 119.020 119.800 -0.135 0.000 2.501 245 Q HA 0.413 4.754 4.340 0.002 0.000 0.288 245 Q C -1.808 173.952 176.000 -0.399 0.000 1.051 245 Q CA -0.925 54.691 55.803 -0.312 0.000 0.788 245 Q CB 3.122 31.639 28.738 -0.368 0.000 1.469 245 Q HN -0.069 nan 8.270 nan 0.000 0.416 246 V N 1.702 121.240 119.914 -0.625 0.000 2.525 246 V HA 0.557 4.678 4.120 0.002 0.000 0.299 246 V C -1.322 174.348 176.094 -0.708 0.000 1.034 246 V CA -0.607 61.411 62.300 -0.470 0.000 0.863 246 V CB 0.953 32.630 31.823 -0.243 0.000 0.999 246 V HN 0.547 nan 8.190 nan 0.000 0.423 247 F N 2.343 122.261 119.950 -0.053 0.000 2.522 247 F HA 0.871 5.399 4.527 0.001 0.000 0.324 247 F C 0.393 176.241 175.800 0.081 0.000 1.077 247 F CA -0.722 57.281 58.000 0.004 0.000 0.944 247 F CB 2.168 41.204 39.000 0.061 0.000 1.175 247 F HN 0.564 nan 8.300 nan 0.000 0.468 248 A N 2.425 125.369 122.820 0.207 0.000 2.343 248 A HA 0.778 5.099 4.320 0.002 0.000 0.316 248 A C -2.059 175.552 177.584 0.046 0.000 1.104 248 A CA -0.540 51.587 52.037 0.150 0.000 0.768 248 A CB 0.592 19.628 19.000 0.060 0.000 1.213 248 A HN 0.718 nan 8.150 nan 0.000 0.456 249 Y N 0.884 121.238 120.300 0.090 0.000 2.350 249 Y HA 0.622 5.173 4.550 0.002 0.000 0.338 249 Y C 0.377 176.305 175.900 0.047 0.000 0.961 249 Y CA -0.054 58.087 58.100 0.069 0.000 1.100 249 Y CB 2.357 40.858 38.460 0.068 0.000 1.179 249 Y HN 0.972 nan 8.280 nan 0.000 0.454 250 A N 1.828 124.721 122.820 0.121 0.000 2.520 250 A HA 0.545 4.866 4.320 0.002 0.000 0.298 250 A C 0.253 177.846 177.584 0.015 0.000 1.051 250 A CA -0.566 51.516 52.037 0.074 0.000 0.690 250 A CB 1.201 20.235 19.000 0.057 0.000 1.281 250 A HN 0.690 nan 8.150 nan 0.000 0.402 251 T N 1.165 115.682 114.554 -0.062 0.000 2.732 251 T HA 0.029 4.380 4.350 0.002 0.000 0.261 251 T C 0.402 174.941 174.700 -0.268 0.000 1.040 251 T CA 1.373 63.327 62.100 -0.243 0.000 1.145 251 T CB -0.295 68.273 68.868 -0.501 0.000 0.866 251 T HN 0.668 nan 8.240 nan 0.000 0.427 252 H N 1.808 120.923 119.070 0.075 0.000 2.541 252 H HA 0.293 4.850 4.556 0.001 0.000 0.316 252 H C -2.655 172.632 175.328 -0.069 0.000 1.043 252 H CA -2.891 53.161 56.048 0.008 0.000 1.232 252 H CB 0.980 30.793 29.762 0.085 0.000 1.406 252 H HN 0.153 nan 8.280 nan 0.000 0.469 253 P HA 0.056 nan 4.420 nan 0.000 0.232 253 P C 1.060 178.289 177.300 -0.118 0.000 1.814 253 P CA -0.192 62.880 63.100 -0.046 0.000 1.085 253 P CB 0.361 32.039 31.700 -0.037 0.000 1.901 254 V N 3.035 122.861 119.914 -0.146 0.000 2.237 254 V HA -0.201 3.920 4.120 0.002 0.000 0.245 254 V C 1.539 177.568 176.094 -0.110 0.000 1.046 254 V CA 0.993 63.176 62.300 -0.195 0.000 1.007 254 V CB -1.144 30.582 31.823 -0.160 0.000 0.638 254 V HN 0.413 nan 8.190 nan 0.000 0.445 255 L N 1.230 122.413 121.223 -0.066 0.000 3.664 255 L HA -0.162 4.179 4.340 0.002 0.000 0.560 255 L C 0.245 177.090 176.870 -0.042 0.000 1.285 255 L CA 0.202 55.016 54.840 -0.045 0.000 0.864 255 L CB -1.666 40.367 42.059 -0.043 0.000 1.512 255 L HN 0.633 nan 8.230 nan 0.000 0.853 256 S N -1.788 113.889 115.700 -0.037 0.000 2.689 256 S HA 0.829 5.300 4.470 0.002 0.000 0.306 256 S C 0.912 175.500 174.600 -0.021 0.000 1.104 256 S CA -0.147 58.034 58.200 -0.031 0.000 0.973 256 S CB 2.015 65.194 63.200 -0.035 0.000 1.121 256 S HN 0.246 nan 8.310 nan 0.000 0.523 257 G N -0.227 108.563 108.800 -0.017 0.000 2.490 257 G HA2 0.316 4.277 3.960 0.002 0.000 0.211 257 G HA3 0.316 4.277 3.960 0.002 0.000 0.211 257 G C 0.875 175.766 174.900 -0.015 0.000 1.159 257 G CA 0.186 45.276 45.100 -0.017 0.000 0.819 257 G HN 1.109 nan 8.290 nan 0.000 0.539 258 G N 0.476 109.268 108.800 -0.012 0.000 3.702 258 G HA2 0.458 4.419 3.960 0.002 0.000 0.288 258 G HA3 0.458 4.419 3.960 0.002 0.000 0.288 258 G C 1.230 176.123 174.900 -0.012 0.000 1.193 258 G CA 0.939 46.032 45.100 -0.012 0.000 0.952 258 G HN 0.482 nan 8.290 nan 0.000 0.544 259 A N 1.038 123.850 122.820 -0.014 0.000 1.855 259 A HA 0.255 4.576 4.320 0.002 0.000 0.215 259 A C 2.755 180.329 177.584 -0.015 0.000 1.191 259 A CA 2.025 54.054 52.037 -0.014 0.000 0.613 259 A CB -0.619 18.371 19.000 -0.017 0.000 0.829 259 A HN 0.746 nan 8.150 nan 0.000 0.442 260 A N -0.081 122.729 122.820 -0.017 0.000 1.908 260 A HA -0.216 4.105 4.320 0.002 0.000 0.218 260 A C 1.826 179.402 177.584 -0.014 0.000 1.181 260 A CA 1.993 54.021 52.037 -0.016 0.000 0.627 260 A CB -0.655 18.335 19.000 -0.016 0.000 0.818 260 A HN 0.471 nan 8.150 nan 0.000 0.445 261 D N -0.477 119.915 120.400 -0.013 0.000 2.097 261 D HA -0.173 4.468 4.640 0.002 0.000 0.195 261 D C 2.227 178.519 176.300 -0.013 0.000 0.989 261 D CA 1.745 55.738 54.000 -0.012 0.000 0.827 261 D CB -0.323 40.471 40.800 -0.010 0.000 0.966 261 D HN 0.755 nan 8.370 nan 0.000 0.456 262 R N 0.515 121.007 120.500 -0.013 0.000 2.189 262 R HA 0.040 4.381 4.340 0.002 0.000 0.218 262 R C 2.257 178.547 176.300 -0.016 0.000 1.074 262 R CA 0.685 56.777 56.100 -0.013 0.000 0.991 262 R CB -0.511 29.783 30.300 -0.011 0.000 0.883 262 R HN 0.154 nan 8.270 nan 0.000 0.457 263 I N 1.730 122.290 120.570 -0.017 0.000 2.252 263 I HA -0.176 3.995 4.170 0.002 0.000 0.245 263 I C 2.746 178.850 176.117 -0.022 0.000 1.102 263 I CA 1.269 62.557 61.300 -0.020 0.000 1.385 263 I CB -0.360 37.629 38.000 -0.019 0.000 1.064 263 I HN 0.346 nan 8.210 nan 0.000 0.414 264 A N 0.752 123.561 122.820 -0.018 0.000 1.892 264 A HA -0.202 4.119 4.320 0.002 0.000 0.218 264 A C 2.307 179.879 177.584 -0.019 0.000 1.188 264 A CA 2.033 54.060 52.037 -0.017 0.000 0.631 264 A CB -0.910 18.082 19.000 -0.013 0.000 0.822 264 A HN 0.433 nan 8.150 nan 0.000 0.447 265 A N -0.191 122.618 122.820 -0.018 0.000 2.259 265 A HA 0.403 4.724 4.320 0.002 0.000 0.208 265 A C 1.237 178.807 177.584 -0.024 0.000 1.201 265 A CA 0.795 52.820 52.037 -0.019 0.000 0.824 265 A CB -0.768 18.223 19.000 -0.015 0.000 0.838 265 A HN 0.803 nan 8.150 nan 0.000 0.485 266 S N -2.005 113.678 115.700 -0.029 0.000 2.722 266 S HA 0.633 5.104 4.470 0.002 0.000 0.292 266 S C 0.967 175.538 174.600 -0.050 0.000 1.135 266 S CA -0.053 58.125 58.200 -0.036 0.000 1.003 266 S CB 1.585 64.764 63.200 -0.035 0.000 1.067 266 S HN 0.783 nan 8.310 nan 0.000 0.546 267 A N 0.071 122.857 122.820 -0.056 0.000 2.248 267 A HA 0.211 4.532 4.320 0.002 0.000 0.210 267 A C 0.693 178.208 177.584 -0.114 0.000 1.174 267 A CA 0.204 52.195 52.037 -0.077 0.000 0.750 267 A CB -0.847 18.111 19.000 -0.069 0.000 0.780 267 A HN 0.738 nan 8.150 nan 0.000 0.478 268 L N 0.641 121.801 121.223 -0.105 0.000 2.360 268 L HA 0.147 4.488 4.340 0.002 0.000 0.276 268 L C 0.698 177.468 176.870 -0.167 0.000 1.121 268 L CA 0.268 55.025 54.840 -0.139 0.000 0.845 268 L CB 0.400 42.409 42.059 -0.084 0.000 1.143 268 L HN 0.299 nan 8.230 nan 0.000 0.452 269 D N 2.863 123.078 120.400 -0.310 0.000 2.120 269 D HA -0.055 4.586 4.640 0.002 0.000 0.202 269 D C 0.228 176.494 176.300 -0.056 0.000 0.972 269 D CA 1.026 54.846 54.000 -0.299 0.000 0.837 269 D CB 0.611 40.982 40.800 -0.715 0.000 0.989 269 D HN 0.728 nan 8.370 nan 0.000 0.469 270 E N -0.225 120.003 120.200 0.046 0.000 2.412 270 E HA 0.371 4.722 4.350 0.002 0.000 0.279 270 E C -1.947 174.696 176.600 0.072 0.000 0.984 270 E CA -0.842 55.638 56.400 0.133 0.000 0.788 270 E CB 1.962 31.794 29.700 0.221 0.000 1.277 270 E HN -0.071 nan 8.360 nan 0.000 0.455 271 L N 2.737 123.951 121.223 -0.014 0.000 2.343 271 L HA 0.504 4.845 4.340 0.002 0.000 0.278 271 L C -1.767 175.008 176.870 -0.158 0.000 0.996 271 L CA -0.598 54.194 54.840 -0.081 0.000 0.831 271 L CB 1.651 43.682 42.059 -0.046 0.000 1.232 271 L HN 0.464 nan 8.230 nan 0.000 0.413 272 V N 6.019 125.723 119.914 -0.349 0.000 2.394 272 V HA 0.705 4.826 4.120 0.002 0.000 0.282 272 V C 0.082 176.063 176.094 -0.188 0.000 1.031 272 V CA -0.230 61.855 62.300 -0.358 0.000 0.881 272 V CB 1.474 32.870 31.823 -0.712 0.000 0.982 272 V HN 0.704 nan 8.190 nan 0.000 0.451 273 V N 1.739 121.603 119.914 -0.083 0.000 3.155 273 V HA 0.891 5.012 4.120 0.002 0.000 0.313 273 V C 0.055 176.145 176.094 -0.006 0.000 1.162 273 V CA -0.480 61.802 62.300 -0.030 0.000 1.048 273 V CB 2.001 33.808 31.823 -0.027 0.000 1.092 273 V HN 0.841 nan 8.190 nan 0.000 0.447 274 T N -1.306 113.247 114.554 -0.002 0.000 2.897 274 T HA 0.462 4.812 4.350 0.002 0.000 0.278 274 T C 0.090 174.801 174.700 0.018 0.000 0.981 274 T CA 0.228 62.335 62.100 0.011 0.000 0.973 274 T CB 1.276 70.149 68.868 0.008 0.000 1.092 274 T HN 1.019 nan 8.240 nan 0.000 0.543 275 D N -0.460 119.956 120.400 0.028 0.000 2.706 275 D HA 0.059 4.700 4.640 0.002 0.000 0.236 275 D C 1.541 177.875 176.300 0.056 0.000 1.231 275 D CA -0.162 53.856 54.000 0.030 0.000 0.828 275 D CB -0.629 40.182 40.800 0.019 0.000 1.015 275 D HN 0.687 nan 8.370 nan 0.000 0.484 276 T N -2.062 112.551 114.554 0.098 0.000 2.951 276 T HA 0.027 4.378 4.350 0.002 0.000 0.268 276 T C 1.075 175.845 174.700 0.116 0.000 1.073 276 T CA 0.404 62.603 62.100 0.166 0.000 1.134 276 T CB -0.105 68.977 68.868 0.358 0.000 0.884 276 T HN 0.226 nan 8.240 nan 0.000 0.479 277 I N 2.194 122.791 120.570 0.046 0.000 2.465 277 I HA 0.419 4.590 4.170 0.002 0.000 0.291 277 I C -2.748 173.357 176.117 -0.019 0.000 1.014 277 I CA -3.124 58.157 61.300 -0.031 0.000 1.093 277 I CB 2.220 40.124 38.000 -0.161 0.000 1.267 277 I HN -0.120 nan 8.210 nan 0.000 0.431 278 P HA 0.211 nan 4.420 nan 0.000 0.271 278 P C -0.667 176.619 177.300 -0.023 0.000 1.216 278 P CA -0.215 62.878 63.100 -0.011 0.000 0.771 278 P CB 0.485 32.182 31.700 -0.004 0.000 0.864 279 L N 1.757 122.968 121.223 -0.019 0.000 2.426 279 L HA 0.182 4.523 4.340 0.002 0.000 0.271 279 L C 1.392 178.250 176.870 -0.020 0.000 1.169 279 L CA -0.205 54.621 54.840 -0.023 0.000 0.836 279 L CB 0.278 42.326 42.059 -0.019 0.000 1.112 279 L HN 0.486 nan 8.230 nan 0.000 0.465 280 S N 1.900 117.587 115.700 -0.022 0.000 2.633 280 S HA 0.300 4.771 4.470 0.002 0.000 0.257 280 S C 1.131 175.723 174.600 -0.014 0.000 1.265 280 S CA -0.129 58.060 58.200 -0.019 0.000 0.980 280 S CB 0.966 64.154 63.200 -0.021 0.000 1.017 280 S HN 0.679 nan 8.310 nan 0.000 0.577 281 A N 1.078 123.890 122.820 -0.012 0.000 1.855 281 A HA -0.092 4.229 4.320 0.002 0.000 0.215 281 A C 2.215 179.793 177.584 -0.010 0.000 1.191 281 A CA 1.475 53.506 52.037 -0.010 0.000 0.613 281 A CB -1.370 17.625 19.000 -0.008 0.000 0.829 281 A HN 0.979 nan 8.150 nan 0.000 0.442 282 E N -0.223 119.971 120.200 -0.011 0.000 2.265 282 E HA -0.116 4.235 4.350 0.002 0.000 0.196 282 E C 1.837 178.430 176.600 -0.012 0.000 0.996 282 E CA 1.402 57.795 56.400 -0.011 0.000 0.832 282 E CB -0.339 29.354 29.700 -0.011 0.000 0.756 282 E HN 0.451 nan 8.360 nan 0.000 0.491 283 S N 0.844 116.535 115.700 -0.015 0.000 2.425 283 S HA 0.081 4.552 4.470 0.002 0.000 0.225 283 S C 1.879 176.470 174.600 -0.014 0.000 1.024 283 S CA 0.314 58.504 58.200 -0.016 0.000 0.951 283 S CB -0.046 63.141 63.200 -0.021 0.000 0.796 283 S HN 0.191 nan 8.310 nan 0.000 0.498 284 L N 0.975 122.191 121.223 -0.012 0.000 2.291 284 L HA 0.013 4.354 4.340 0.002 0.000 0.214 284 L C 2.551 179.416 176.870 -0.007 0.000 1.120 284 L CA 0.824 55.658 54.840 -0.009 0.000 0.799 284 L CB -0.435 41.620 42.059 -0.008 0.000 0.925 284 L HN 0.306 nan 8.230 nan 0.000 0.446 285 A N -1.155 121.660 122.820 -0.008 0.000 1.930 285 A HA -0.155 4.166 4.320 0.002 0.000 0.215 285 A C 1.383 178.963 177.584 -0.006 0.000 1.176 285 A CA 0.283 52.316 52.037 -0.006 0.000 0.632 285 A CB -0.731 18.265 19.000 -0.006 0.000 0.819 285 A HN 0.447 nan 8.150 nan 0.000 0.445 286 C N 2.684 121.980 119.300 -0.008 0.000 2.662 286 C HA 0.266 4.727 4.460 0.002 0.000 0.402 286 C C -0.449 174.538 174.990 -0.005 0.000 1.397 286 C CA -0.870 58.144 59.018 -0.008 0.000 1.575 286 C CB -0.020 27.714 27.740 -0.011 0.000 2.406 286 C HN 0.480 nan 8.230 nan 0.000 0.609 287 P HA -0.036 nan 4.420 nan 0.000 0.237 287 P C 0.782 178.087 177.300 0.008 0.000 1.178 287 P CA 1.185 64.287 63.100 0.004 0.000 0.766 287 P CB 0.010 31.713 31.700 0.006 0.000 0.876 288 K N -0.402 120.000 120.400 0.004 0.000 2.400 288 K HA 0.179 4.500 4.320 0.002 0.000 0.194 288 K C 0.803 177.404 176.600 0.000 0.000 1.033 288 K CA 0.222 56.515 56.287 0.009 0.000 1.021 288 K CB 0.139 32.637 32.500 -0.002 0.000 0.808 288 K HN 0.240 nan 8.250 nan 0.000 0.505 289 I N 1.822 122.386 120.570 -0.009 0.000 2.307 289 I HA 0.224 4.395 4.170 0.002 0.000 0.289 289 I C -0.285 175.819 176.117 -0.022 0.000 1.021 289 I CA -0.675 60.612 61.300 -0.022 0.000 1.224 289 I CB 1.148 39.135 38.000 -0.022 0.000 1.376 289 I HN -0.079 nan 8.210 nan 0.000 0.470 290 R N 5.323 125.801 120.500 -0.036 0.000 2.437 290 R HA 0.795 5.136 4.340 0.002 0.000 0.310 290 R C -1.111 175.166 176.300 -0.038 0.000 0.955 290 R CA -0.463 55.618 56.100 -0.031 0.000 0.851 290 R CB 1.708 31.991 30.300 -0.029 0.000 1.161 290 R HN 0.742 nan 8.270 nan 0.000 0.446 291 A N 5.745 128.552 122.820 -0.021 0.000 2.318 291 A HA 0.560 4.881 4.320 0.002 0.000 0.324 291 A C -0.957 176.625 177.584 -0.003 0.000 1.170 291 A CA -0.768 51.261 52.037 -0.014 0.000 0.810 291 A CB 0.858 19.852 19.000 -0.010 0.000 1.198 291 A HN 0.669 nan 8.150 nan 0.000 0.484 292 L N 1.446 122.673 121.223 0.006 0.000 2.325 292 L HA 0.482 4.823 4.340 0.002 0.000 0.278 292 L C 0.746 177.625 176.870 0.016 0.000 1.023 292 L CA -0.692 54.157 54.840 0.016 0.000 0.811 292 L CB 1.947 44.026 42.059 0.034 0.000 1.249 292 L HN 0.672 nan 8.230 nan 0.000 0.431 293 S N 0.220 115.927 115.700 0.012 0.000 2.510 293 S HA 0.070 4.541 4.470 0.002 0.000 0.279 293 S C 1.007 175.615 174.600 0.014 0.000 1.284 293 S CA -0.448 57.757 58.200 0.008 0.000 1.059 293 S CB 0.634 63.833 63.200 -0.002 0.000 0.901 293 S HN 0.740 nan 8.310 nan 0.000 0.491 294 S N 4.031 119.741 115.700 0.017 0.000 2.575 294 S HA 0.206 4.677 4.470 0.002 0.000 0.215 294 S C 1.663 176.259 174.600 -0.007 0.000 0.966 294 S CA 0.119 58.332 58.200 0.022 0.000 0.911 294 S CB 0.040 63.265 63.200 0.041 0.000 0.780 294 S HN 0.758 nan 8.310 nan 0.000 0.514 295 A N 2.187 124.992 122.820 -0.026 0.000 1.902 295 A HA 0.196 4.517 4.320 0.002 0.000 0.217 295 A C 2.278 179.805 177.584 -0.094 0.000 1.181 295 A CA 1.503 53.499 52.037 -0.067 0.000 0.623 295 A CB -1.644 17.323 19.000 -0.054 0.000 0.818 295 A HN 0.630 nan 8.150 nan 0.000 0.443 296 G N -0.493 108.273 108.800 -0.057 0.000 2.418 296 G HA2 -0.121 3.840 3.960 0.002 0.000 0.217 296 G HA3 -0.121 3.840 3.960 0.002 0.000 0.217 296 G C 1.460 176.327 174.900 -0.055 0.000 1.158 296 G CA 1.154 46.219 45.100 -0.057 0.000 0.771 296 G HN 0.374 nan 8.290 nan 0.000 0.545 297 L N 0.203 121.417 121.223 -0.016 0.000 2.046 297 L HA 0.117 4.458 4.340 0.002 0.000 0.208 297 L C 2.833 179.704 176.870 0.002 0.000 1.077 297 L CA 1.156 56.020 54.840 0.040 0.000 0.747 297 L CB -0.336 41.789 42.059 0.109 0.000 0.896 297 L HN 0.189 nan 8.230 nan 0.000 0.432 298 L N -1.588 119.574 121.223 -0.102 0.000 2.056 298 L HA -0.152 4.189 4.340 0.002 0.000 0.207 298 L C 2.606 179.120 176.870 -0.594 0.000 1.078 298 L CA 1.118 55.788 54.840 -0.284 0.000 0.749 298 L CB -0.816 41.039 42.059 -0.340 0.000 0.901 298 L HN 0.270 nan 8.230 nan 0.000 0.433 299 A N -0.136 122.400 122.820 -0.475 0.000 1.898 299 A HA -0.237 4.084 4.320 0.002 0.000 0.216 299 A C 2.192 179.663 177.584 -0.187 0.000 1.181 299 A CA 1.812 53.595 52.037 -0.423 0.000 0.620 299 A CB -0.434 18.414 19.000 -0.253 0.000 0.819 299 A HN 0.373 nan 8.150 nan 0.000 0.442 300 E N -0.141 119.996 120.200 -0.105 0.000 2.077 300 E HA -0.112 4.239 4.350 0.002 0.000 0.193 300 E C 1.994 178.614 176.600 0.033 0.000 0.989 300 E CA 1.991 58.372 56.400 -0.032 0.000 0.800 300 E CB -0.671 29.009 29.700 -0.034 0.000 0.746 300 E HN 0.498 nan 8.360 nan 0.000 0.452 301 T N 0.549 115.147 114.554 0.073 0.000 2.652 301 T HA -0.142 4.209 4.350 0.002 0.000 0.267 301 T C 1.379 176.272 174.700 0.321 0.000 1.039 301 T CA 1.509 63.732 62.100 0.205 0.000 1.153 301 T CB -0.494 68.538 68.868 0.274 0.000 0.863 301 T HN 0.124 nan 8.240 nan 0.000 0.428 302 F N 1.506 121.469 119.950 0.022 0.000 2.091 302 F HA -0.126 4.401 4.527 0.001 0.000 0.299 302 F C 2.965 178.712 175.800 -0.087 0.000 1.103 302 F CA 0.906 58.851 58.000 -0.091 0.000 1.228 302 F CB -1.519 37.269 39.000 -0.353 0.000 0.984 302 F HN 0.151 nan 8.300 nan 0.000 0.477 303 S N -0.159 115.627 115.700 0.143 0.000 2.356 303 S HA -0.163 4.308 4.470 0.002 0.000 0.223 303 S C 2.273 176.913 174.600 0.066 0.000 1.032 303 S CA 1.134 59.370 58.200 0.059 0.000 1.005 303 S CB -0.123 63.089 63.200 0.019 0.000 0.867 303 S HN 0.325 nan 8.310 nan 0.000 0.449 304 R N 0.185 120.732 120.500 0.079 0.000 2.096 304 R HA 0.019 4.360 4.340 0.002 0.000 0.235 304 R C 2.309 178.665 176.300 0.094 0.000 1.127 304 R CA 1.656 57.800 56.100 0.072 0.000 0.968 304 R CB -0.543 29.796 30.300 0.066 0.000 0.861 304 R HN 0.469 nan 8.270 nan 0.000 0.440 305 I N 0.535 121.190 120.570 0.140 0.000 2.226 305 I HA -0.282 3.889 4.170 0.002 0.000 0.245 305 I C 2.550 178.749 176.117 0.137 0.000 1.100 305 I CA 1.208 62.600 61.300 0.154 0.000 1.374 305 I CB -0.176 37.965 38.000 0.234 0.000 1.057 305 I HN 0.103 nan 8.210 nan 0.000 0.413 306 R N 0.753 121.333 120.500 0.134 0.000 2.096 306 R HA -0.093 4.248 4.340 0.002 0.000 0.235 306 R C 2.178 178.520 176.300 0.069 0.000 1.127 306 R CA 1.255 57.418 56.100 0.104 0.000 0.968 306 R CB -0.360 29.980 30.300 0.065 0.000 0.861 306 R HN 0.440 nan 8.270 nan 0.000 0.440 307 R N -0.998 119.536 120.500 0.057 0.000 2.280 307 R HA 0.105 4.446 4.340 0.002 0.000 0.195 307 R C 1.063 177.387 176.300 0.039 0.000 0.935 307 R CA 0.590 56.714 56.100 0.040 0.000 1.033 307 R CB 0.400 30.718 30.300 0.030 0.000 0.964 307 R HN 0.343 nan 8.270 nan 0.000 0.489 308 G N 1.756 110.585 108.800 0.048 0.000 2.136 308 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 308 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 308 G C -0.446 174.476 174.900 0.037 0.000 0.989 308 G CA 0.088 45.213 45.100 0.042 0.000 0.682 308 G HN 0.251 nan 8.290 nan 0.000 0.522 309 D N 0.175 120.597 120.400 0.037 0.000 2.358 309 D HA 0.445 5.086 4.640 0.002 0.000 0.244 309 D C 0.819 177.140 176.300 0.036 0.000 1.163 309 D CA 0.487 54.504 54.000 0.029 0.000 0.945 309 D CB 1.227 42.040 40.800 0.021 0.000 1.152 309 D HN 0.186 nan 8.370 nan 0.000 0.451 310 S N 0.185 115.900 115.700 0.025 0.000 2.510 310 S HA 0.098 4.569 4.470 0.002 0.000 0.279 310 S C 1.090 175.711 174.600 0.035 0.000 1.284 310 S CA -0.718 57.501 58.200 0.032 0.000 1.059 310 S CB 0.425 63.636 63.200 0.019 0.000 0.901 310 S HN 0.233 nan 8.310 nan 0.000 0.491 311 V N 7.561 127.520 119.914 0.075 0.000 2.500 311 V HA -0.089 4.032 4.120 0.002 0.000 0.243 311 V C 2.436 178.610 176.094 0.134 0.000 1.039 311 V CA 1.644 64.014 62.300 0.116 0.000 1.053 311 V CB -0.781 31.157 31.823 0.192 0.000 0.695 311 V HN 1.017 nan 8.190 nan 0.000 0.463 312 M N 0.329 120.034 119.600 0.175 0.000 2.124 312 M HA -0.312 4.169 4.480 0.002 0.000 0.253 312 M C 2.308 178.651 176.300 0.072 0.000 1.077 312 M CA 2.607 58.032 55.300 0.208 0.000 1.085 312 M CB -0.449 32.233 32.600 0.136 0.000 1.320 312 M HN 0.421 nan 8.290 nan 0.000 0.404 313 S N 1.179 116.868 115.700 -0.019 0.000 2.408 313 S HA -0.247 4.224 4.470 0.002 0.000 0.241 313 S C 1.715 176.187 174.600 -0.213 0.000 1.080 313 S CA 2.039 60.187 58.200 -0.087 0.000 1.109 313 S CB -0.751 62.400 63.200 -0.080 0.000 0.966 313 S HN 0.625 nan 8.310 nan 0.000 0.449 314 L N -0.617 120.332 121.223 -0.457 0.000 2.261 314 L HA -0.056 4.285 4.340 0.002 0.000 0.216 314 L C 0.164 176.499 176.870 -0.892 0.000 1.114 314 L CA 0.770 55.113 54.840 -0.827 0.000 0.777 314 L CB -0.347 40.928 42.059 -1.305 0.000 0.910 314 L HN 0.237 nan 8.230 nan 0.000 0.440 315 F N 0.000 119.976 119.950 0.043 0.000 2.286 315 F HA 0.000 4.528 4.527 0.001 0.000 0.279 315 F CA 0.000 58.008 58.000 0.013 0.000 1.383 315 F CB 0.000 39.053 39.000 0.088 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574