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 1e5q_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPYTFH ATVIKSAIRQ KKHVVTTSYV DATA SEQUENCE SPAMMELDQA AKDAGITVMN EIGLDPGIDH LYAIKTIEEV HAAGGKIKTF DATA SEQUENCE LSYCGGLPAP ESSDNPLGYK FSWSSRGVLL ALRNAASFYK DGKVTNVAGP DATA SEQUENCE ELMATAKPYF IYPGFAFVAY PNRDSTPYKE RYQIPEADNI VRGTLRYQGF DATA SEQUENCE PQFIKVLVDI GFLSDEEQPF LKEAIPWKEA TQKIVKASSA SEQDIVSTIV DATA SEQUENCE SNATFESTEE QKRIVAGLKW LGIFSDKKIT PRGNALDTLC ATLEEKMQFE DATA SEQUENCE EGERDLVMLQ HKFEIENKDG SRETRTSSLC EYGAPIGSGG YSAMAKLVGV DATA SEQUENCE PCAVAVKFVL DGTISDRGVL APMNSKINDP LMKELKEKYG IECKEKVVA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 T N 4.388 118.937 114.554 -0.009 0.000 2.829 3 T HA 0.179 4.528 4.350 -0.000 0.000 0.293 3 T C 0.509 175.204 174.700 -0.009 0.000 0.970 3 T CA 0.422 62.509 62.100 -0.021 0.000 1.168 3 T CB 0.088 68.937 68.868 -0.032 0.000 0.911 3 T HN 0.465 nan 8.240 nan 0.000 0.535 4 K N 2.235 122.633 120.400 -0.003 0.000 2.154 4 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 4 K C 0.211 176.829 176.600 0.030 0.000 1.008 4 K CA -0.402 55.897 56.287 0.021 0.000 0.937 4 K CB 1.538 34.057 32.500 0.032 0.000 1.002 4 K HN 0.513 nan 8.250 nan 0.000 0.469 5 S N 0.673 116.414 115.700 0.067 0.000 2.538 5 S HA 0.559 5.028 4.470 -0.000 0.000 0.288 5 S C -1.299 173.425 174.600 0.206 0.000 1.108 5 S CA -0.703 57.577 58.200 0.134 0.000 0.971 5 S CB 1.011 64.269 63.200 0.097 0.000 1.041 5 S HN 0.203 nan 8.310 nan 0.000 0.483 6 V N 4.665 124.689 119.914 0.183 0.000 2.656 6 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 6 V C -0.791 175.196 176.094 -0.180 0.000 1.051 6 V CA -0.860 61.469 62.300 0.048 0.000 0.893 6 V CB 1.734 33.570 31.823 0.021 0.000 0.999 6 V HN 0.805 nan 8.190 nan 0.000 0.426 7 L N 5.640 126.632 121.223 -0.385 0.000 2.255 7 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 7 L C -0.204 176.539 176.870 -0.212 0.000 1.046 7 L CA 0.090 54.609 54.840 -0.536 0.000 0.816 7 L CB 0.909 42.611 42.059 -0.595 0.000 1.197 7 L HN 0.805 nan 8.230 nan 0.000 0.427 8 M N 6.448 125.960 119.600 -0.146 0.000 2.069 8 M HA 0.377 4.857 4.480 -0.000 0.000 0.349 8 M C -1.428 174.837 176.300 -0.059 0.000 1.194 8 M CA -0.381 54.876 55.300 -0.072 0.000 1.081 8 M CB 0.325 32.899 32.600 -0.044 0.000 1.500 8 M HN 0.552 nan 8.290 nan 0.000 0.438 9 L N 5.961 127.161 121.223 -0.038 0.000 2.313 9 L HA 0.712 5.052 4.340 -0.000 0.000 0.282 9 L C 0.632 177.502 176.870 -0.001 0.000 1.092 9 L CA -0.166 54.657 54.840 -0.028 0.000 0.831 9 L CB 0.551 42.602 42.059 -0.013 0.000 1.159 9 L HN 0.992 nan 8.230 nan 0.000 0.442 10 G N 2.207 110.999 108.800 -0.013 0.000 2.617 10 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 10 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 10 G C -0.214 174.685 174.900 -0.003 0.000 1.214 10 G CA -0.261 44.842 45.100 0.004 0.000 0.796 10 G HN 0.778 nan 8.290 nan 0.000 0.654 11 S N -0.171 115.525 115.700 -0.007 0.000 3.101 11 S HA 0.609 5.079 4.470 -0.000 0.000 0.252 11 S C 1.069 175.650 174.600 -0.031 0.000 0.920 11 S CA 0.836 59.026 58.200 -0.017 0.000 1.158 11 S CB 0.286 63.471 63.200 -0.025 0.000 1.125 11 S HN 2.091 nan 8.310 nan 0.000 0.608 12 G N 1.242 110.033 108.800 -0.015 0.000 2.504 12 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 12 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 12 G C 0.499 175.401 174.900 0.004 0.000 1.451 12 G CA -0.745 44.321 45.100 -0.056 0.000 1.059 12 G HN 0.140 nan 8.290 nan 0.000 0.550 13 F N -0.040 119.957 119.950 0.078 0.000 2.063 13 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 13 F C 2.835 178.669 175.800 0.056 0.000 1.099 13 F CA 2.325 60.381 58.000 0.094 0.000 1.220 13 F CB -0.748 38.351 39.000 0.164 0.000 0.972 13 F HN 0.118 nan 8.300 nan 0.000 0.487 14 V N -2.437 117.630 119.914 0.255 0.000 3.633 14 V HA 0.039 4.159 4.120 -0.000 0.000 0.283 14 V C 1.721 177.816 176.094 0.001 0.000 1.305 14 V CA 1.141 63.497 62.300 0.093 0.000 1.153 14 V CB -1.216 30.650 31.823 0.072 0.000 0.950 14 V HN 0.485 nan 8.190 nan 0.000 0.432 15 T N -1.484 113.081 114.554 0.018 0.000 2.978 15 T HA -0.091 4.259 4.350 -0.000 0.000 0.262 15 T C 1.930 176.599 174.700 -0.052 0.000 1.063 15 T CA 1.129 63.218 62.100 -0.018 0.000 1.140 15 T CB -0.291 68.578 68.868 0.002 0.000 0.886 15 T HN 0.444 nan 8.240 nan 0.000 0.470 16 R N 2.728 123.199 120.500 -0.048 0.000 2.096 16 R HA 0.024 4.364 4.340 -0.000 0.000 0.240 16 R C -0.802 175.425 176.300 -0.122 0.000 1.139 16 R CA 1.545 57.626 56.100 -0.032 0.000 0.952 16 R CB -1.622 28.708 30.300 0.051 0.000 0.854 16 R HN 0.357 nan 8.270 nan 0.000 0.436 17 P HA -0.063 nan 4.420 nan 0.000 0.216 17 P C 0.881 178.039 177.300 -0.235 0.000 1.150 17 P CA 1.794 64.534 63.100 -0.600 0.000 0.837 17 P CB -0.089 31.034 31.700 -0.961 0.000 0.786 18 T N -0.059 114.386 114.554 -0.182 0.000 2.737 18 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 18 T C 1.678 176.348 174.700 -0.050 0.000 1.038 18 T CA 0.973 63.006 62.100 -0.112 0.000 1.144 18 T CB -0.986 67.828 68.868 -0.090 0.000 0.866 18 T HN 0.002 nan 8.240 nan 0.000 0.434 19 L N 1.694 122.899 121.223 -0.029 0.000 2.042 19 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 19 L C 1.834 178.730 176.870 0.043 0.000 1.076 19 L CA 1.899 56.746 54.840 0.011 0.000 0.749 19 L CB -0.790 41.281 42.059 0.019 0.000 0.893 19 L HN 0.071 nan 8.230 nan 0.000 0.432 20 D N -0.804 119.631 120.400 0.059 0.000 2.084 20 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 20 D C 2.335 178.699 176.300 0.107 0.000 0.990 20 D CA 1.796 55.864 54.000 0.113 0.000 0.826 20 D CB -0.439 40.488 40.800 0.210 0.000 0.971 20 D HN 0.258 nan 8.370 nan 0.000 0.453 21 V N 1.168 121.129 119.914 0.079 0.000 2.287 21 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 21 V C 2.680 178.814 176.094 0.067 0.000 1.053 21 V CA 1.274 63.625 62.300 0.085 0.000 1.027 21 V CB -0.538 31.291 31.823 0.009 0.000 0.646 21 V HN 0.203 nan 8.190 nan 0.000 0.447 22 L N 0.445 121.689 121.223 0.036 0.000 1.994 22 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 22 L C 2.835 179.739 176.870 0.057 0.000 1.071 22 L CA 2.241 57.101 54.840 0.033 0.000 0.745 22 L CB -1.311 40.758 42.059 0.017 0.000 0.892 22 L HN 0.586 nan 8.230 nan 0.000 0.431 23 T N -4.253 110.352 114.554 0.087 0.000 2.915 23 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 23 T C 1.427 176.233 174.700 0.177 0.000 1.071 23 T CA 1.165 63.355 62.100 0.150 0.000 1.132 23 T CB -0.358 68.614 68.868 0.172 0.000 0.878 23 T HN 0.170 nan 8.240 nan 0.000 0.479 24 D N 1.333 121.810 120.400 0.129 0.000 2.310 24 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 24 D C 1.797 178.154 176.300 0.096 0.000 0.965 24 D CA 0.593 54.665 54.000 0.120 0.000 0.879 24 D CB -0.190 40.677 40.800 0.111 0.000 0.921 24 D HN 0.413 nan 8.370 nan 0.000 0.510 25 S N -1.081 114.664 115.700 0.074 0.000 2.575 25 S HA 0.278 4.748 4.470 -0.000 0.000 0.215 25 S C 1.534 176.136 174.600 0.002 0.000 0.966 25 S CA 0.432 58.658 58.200 0.044 0.000 0.911 25 S CB 0.819 64.043 63.200 0.040 0.000 0.780 25 S HN 0.395 nan 8.310 nan 0.000 0.514 26 G N 1.684 110.469 108.800 -0.026 0.000 2.143 26 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.249 26 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.249 26 G C 0.039 174.784 174.900 -0.259 0.000 0.981 26 G CA -0.203 44.772 45.100 -0.208 0.000 0.665 26 G HN 0.515 nan 8.290 nan 0.000 0.528 27 I N 1.208 121.709 120.570 -0.115 0.000 2.371 27 I HA 0.235 4.404 4.170 -0.000 0.000 0.290 27 I C 0.866 176.957 176.117 -0.042 0.000 1.028 27 I CA -0.437 60.825 61.300 -0.064 0.000 1.345 27 I CB 0.957 38.954 38.000 -0.004 0.000 1.407 27 I HN -0.041 nan 8.210 nan 0.000 0.501 28 K N 5.257 125.642 120.400 -0.026 0.000 2.350 28 K HA 0.415 4.735 4.320 -0.000 0.000 0.279 28 K C -0.903 175.753 176.600 0.093 0.000 1.027 28 K CA -0.282 56.037 56.287 0.053 0.000 0.969 28 K CB 1.256 33.790 32.500 0.058 0.000 0.954 28 K HN 0.320 nan 8.250 nan 0.000 0.474 29 V N 2.572 122.548 119.914 0.102 0.000 2.531 29 V HA 0.166 4.286 4.120 -0.000 0.000 0.301 29 V C -0.351 175.782 176.094 0.066 0.000 1.034 29 V CA -0.885 61.457 62.300 0.070 0.000 0.865 29 V CB 2.026 33.876 31.823 0.045 0.000 0.995 29 V HN 0.744 nan 8.190 nan 0.000 0.424 30 T N 4.376 118.948 114.554 0.030 0.000 2.733 30 T HA 0.444 4.794 4.350 -0.000 0.000 0.294 30 T C -0.137 174.542 174.700 -0.036 0.000 0.956 30 T CA -0.229 61.888 62.100 0.028 0.000 0.987 30 T CB 1.248 70.159 68.868 0.072 0.000 0.920 30 T HN 0.364 nan 8.240 nan 0.000 0.470 31 V N 3.527 123.435 119.914 -0.009 0.000 2.385 31 V HA 0.691 4.811 4.120 -0.000 0.000 0.269 31 V C 0.264 176.343 176.094 -0.024 0.000 1.043 31 V CA -0.588 61.700 62.300 -0.019 0.000 0.906 31 V CB 0.658 32.478 31.823 -0.005 0.000 0.995 31 V HN 1.042 nan 8.190 nan 0.000 0.467 32 A N 5.049 127.846 122.820 -0.039 0.000 2.374 32 A HA 0.917 5.237 4.320 -0.000 0.000 0.305 32 A C -0.416 177.139 177.584 -0.047 0.000 1.053 32 A CA -0.354 51.659 52.037 -0.040 0.000 0.726 32 A CB 1.540 20.511 19.000 -0.048 0.000 1.229 32 A HN 1.338 nan 8.150 nan 0.000 0.431 33 C N 0.302 119.573 119.300 -0.048 0.000 3.284 33 C HA 0.640 5.100 4.460 -0.000 0.000 0.348 33 C C 1.210 176.164 174.990 -0.060 0.000 1.448 33 C CA -0.791 58.190 59.018 -0.061 0.000 1.223 33 C CB 0.807 28.518 27.740 -0.048 0.000 1.588 33 C HN 1.021 nan 8.230 nan 0.000 0.451 34 R N 0.337 120.797 120.500 -0.068 0.000 2.081 34 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 34 R C 0.539 176.815 176.300 -0.041 0.000 1.131 34 R CA 1.624 57.690 56.100 -0.058 0.000 0.960 34 R CB -0.485 29.779 30.300 -0.061 0.000 0.856 34 R HN 0.841 nan 8.270 nan 0.000 0.436 35 T N 2.458 116.989 114.554 -0.038 0.000 2.776 35 T HA 0.062 4.412 4.350 -0.000 0.000 0.292 35 T C 1.047 175.731 174.700 -0.027 0.000 0.921 35 T CA -0.276 61.805 62.100 -0.030 0.000 1.038 35 T CB 1.062 69.911 68.868 -0.032 0.000 0.910 35 T HN 0.034 nan 8.240 nan 0.000 0.536 36 L N 3.454 124.664 121.223 -0.022 0.000 2.021 36 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 36 L C 2.300 179.161 176.870 -0.015 0.000 1.074 36 L CA 1.965 56.795 54.840 -0.017 0.000 0.760 36 L CB -0.378 41.673 42.059 -0.012 0.000 0.889 36 L HN 0.468 nan 8.230 nan 0.000 0.433 37 E N -0.386 119.805 120.200 -0.015 0.000 2.118 37 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 37 E C 2.279 178.868 176.600 -0.017 0.000 0.992 37 E CA 1.417 57.809 56.400 -0.014 0.000 0.804 37 E CB -0.348 29.343 29.700 -0.014 0.000 0.741 37 E HN 0.585 nan 8.360 nan 0.000 0.458 38 S N 0.688 116.373 115.700 -0.024 0.000 2.383 38 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 38 S C 2.045 176.631 174.600 -0.025 0.000 1.026 38 S CA 1.007 59.189 58.200 -0.031 0.000 0.981 38 S CB -0.122 63.053 63.200 -0.041 0.000 0.818 38 S HN 0.409 nan 8.310 nan 0.000 0.472 39 A N 1.848 124.655 122.820 -0.021 0.000 1.898 39 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 39 A C 2.055 179.635 177.584 -0.007 0.000 1.181 39 A CA 1.285 53.313 52.037 -0.015 0.000 0.620 39 A CB -0.369 18.622 19.000 -0.014 0.000 0.819 39 A HN 0.417 nan 8.150 nan 0.000 0.442 40 K N -0.312 120.085 120.400 -0.006 0.000 2.026 40 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 40 K C 2.211 178.810 176.600 -0.000 0.000 1.048 40 K CA 1.585 57.871 56.287 -0.002 0.000 0.929 40 K CB -0.169 32.330 32.500 -0.002 0.000 0.713 40 K HN 0.484 nan 8.250 nan 0.000 0.439 41 K N 1.137 121.535 120.400 -0.004 0.000 2.063 41 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 41 K C 2.167 178.769 176.600 0.003 0.000 1.048 41 K CA 1.084 57.369 56.287 -0.002 0.000 0.928 41 K CB -0.092 32.403 32.500 -0.009 0.000 0.713 41 K HN 0.001 nan 8.250 nan 0.000 0.442 42 L N 0.803 122.026 121.223 0.000 0.000 2.056 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 42 L C 2.038 178.919 176.870 0.017 0.000 1.078 42 L CA 2.095 56.939 54.840 0.008 0.000 0.749 42 L CB -0.310 41.749 42.059 0.001 0.000 0.901 42 L HN 0.289 nan 8.230 nan 0.000 0.433 43 S N -0.721 114.987 115.700 0.014 0.000 2.575 43 S HA 0.327 4.797 4.470 -0.000 0.000 0.215 43 S C 1.100 175.709 174.600 0.015 0.000 0.966 43 S CA -0.047 58.164 58.200 0.018 0.000 0.911 43 S CB -0.674 62.537 63.200 0.018 0.000 0.780 43 S HN 0.384 nan 8.310 nan 0.000 0.514 44 A N 1.275 124.102 122.820 0.012 0.000 2.561 44 A HA 0.473 4.793 4.320 -0.000 0.000 0.251 44 A C 1.608 179.197 177.584 0.009 0.000 1.062 44 A CA 0.379 52.422 52.037 0.009 0.000 0.761 44 A CB -1.279 17.726 19.000 0.008 0.000 0.986 44 A HN 1.602 nan 8.150 nan 0.000 0.510 45 G N 1.347 110.148 108.800 0.003 0.000 2.184 45 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 45 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 45 G C 0.255 175.152 174.900 -0.005 0.000 0.975 45 G CA 0.272 45.371 45.100 -0.002 0.000 0.642 45 G HN 1.472 nan 8.290 nan 0.000 0.536 46 V N 1.758 121.673 119.914 0.002 0.000 2.432 46 V HA 0.369 4.489 4.120 -0.000 0.000 0.271 46 V C 0.911 176.993 176.094 -0.021 0.000 1.046 46 V CA -0.246 62.058 62.300 0.007 0.000 0.945 46 V CB 1.567 33.408 31.823 0.031 0.000 0.992 46 V HN 0.514 nan 8.190 nan 0.000 0.471 47 Q N 3.874 123.633 119.800 -0.068 0.000 2.364 47 Q HA 0.046 4.386 4.340 -0.000 0.000 0.267 47 Q C 0.497 176.406 176.000 -0.152 0.000 0.999 47 Q CA 0.071 55.742 55.803 -0.220 0.000 0.886 47 Q CB 0.165 28.676 28.738 -0.378 0.000 1.243 47 Q HN 0.892 nan 8.270 nan 0.000 0.415 48 H N -0.649 118.437 119.070 0.028 0.000 3.237 48 H HA -0.161 4.395 4.556 -0.000 0.000 0.231 48 H C -0.578 174.771 175.328 0.035 0.000 1.148 48 H CA 1.080 57.147 56.048 0.031 0.000 1.155 48 H CB -2.079 27.703 29.762 0.033 0.000 1.210 48 H HN 0.588 nan 8.280 nan 0.000 0.317 49 S N -0.052 115.711 115.700 0.105 0.000 2.549 49 S HA 0.738 5.208 4.470 -0.000 0.000 0.297 49 S C 0.280 174.915 174.600 0.059 0.000 1.115 49 S CA -0.274 57.973 58.200 0.078 0.000 1.059 49 S CB 3.469 66.702 63.200 0.055 0.000 1.046 49 S HN 0.219 nan 8.310 nan 0.000 0.506 50 T N 3.847 118.435 114.554 0.057 0.000 2.949 50 T HA 0.537 4.886 4.350 -0.000 0.000 0.300 50 T C -3.037 171.685 174.700 0.036 0.000 0.988 50 T CA -0.949 61.179 62.100 0.048 0.000 0.993 50 T CB 1.874 70.781 68.868 0.063 0.000 0.984 50 T HN 0.596 nan 8.240 nan 0.000 0.442 51 P HA 0.652 nan 4.420 nan 0.000 0.290 51 P C -0.844 176.462 177.300 0.010 0.000 1.276 51 P CA -0.656 62.451 63.100 0.012 0.000 0.808 51 P CB 1.074 32.778 31.700 0.007 0.000 0.966 52 I N -1.379 119.193 120.570 0.004 0.000 3.102 52 I HA 0.592 4.762 4.170 -0.000 0.000 0.310 52 I C -0.913 175.198 176.117 -0.010 0.000 1.246 52 I CA -1.169 60.132 61.300 0.002 0.000 0.979 52 I CB 2.323 40.330 38.000 0.012 0.000 1.267 52 I HN 0.173 nan 8.210 nan 0.000 0.451 53 S N 3.369 119.062 115.700 -0.012 0.000 2.442 53 S HA 0.792 5.262 4.470 -0.000 0.000 0.297 53 S C -0.976 173.608 174.600 -0.027 0.000 1.131 53 S CA -0.430 57.756 58.200 -0.022 0.000 1.092 53 S CB 0.859 64.046 63.200 -0.020 0.000 0.998 53 S HN 0.640 nan 8.310 nan 0.000 0.478 54 L N 4.344 125.542 121.223 -0.042 0.000 2.513 54 L HA 0.626 4.966 4.340 -0.000 0.000 0.261 54 L C -1.785 175.036 176.870 -0.082 0.000 0.945 54 L CA -0.276 54.534 54.840 -0.051 0.000 0.848 54 L CB 2.295 44.327 42.059 -0.045 0.000 1.334 54 L HN 0.653 nan 8.230 nan 0.000 0.407 55 D N 2.993 123.340 120.400 -0.088 0.000 2.381 55 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 55 D C 1.083 177.293 176.300 -0.150 0.000 1.068 55 D CA -0.166 53.755 54.000 -0.132 0.000 0.832 55 D CB 1.976 42.719 40.800 -0.096 0.000 1.101 55 D HN 0.488 nan 8.370 nan 0.000 0.515 56 V N 2.287 122.054 119.914 -0.244 0.000 2.982 56 V HA -0.118 4.002 4.120 -0.000 0.000 0.265 56 V C 1.282 177.292 176.094 -0.140 0.000 1.122 56 V CA 1.040 63.212 62.300 -0.212 0.000 1.143 56 V CB -0.526 31.109 31.823 -0.314 0.000 0.726 56 V HN 0.439 nan 8.190 nan 0.000 0.507 57 N N 0.732 119.351 118.700 -0.134 0.000 2.494 57 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 57 N C 0.636 176.139 175.510 -0.011 0.000 1.076 57 N CA 0.933 53.968 53.050 -0.025 0.000 0.908 57 N CB -0.179 38.312 38.487 0.007 0.000 0.967 57 N HN 0.604 nan 8.380 nan 0.000 0.449 58 D N 1.653 122.034 120.400 -0.031 0.000 2.468 58 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 58 D C 0.427 176.721 176.300 -0.009 0.000 1.155 58 D CA -0.277 53.714 54.000 -0.016 0.000 0.924 58 D CB 0.449 41.236 40.800 -0.023 0.000 1.029 58 D HN -0.017 nan 8.370 nan 0.000 0.515 59 D N 2.851 123.253 120.400 0.003 0.000 2.116 59 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 59 D C 1.743 178.047 176.300 0.006 0.000 0.998 59 D CA 1.466 55.472 54.000 0.009 0.000 0.836 59 D CB 0.003 40.812 40.800 0.015 0.000 0.951 59 D HN 0.554 nan 8.370 nan 0.000 0.449 60 A N 1.291 124.113 122.820 0.004 0.000 1.883 60 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 60 A C 2.386 179.972 177.584 0.003 0.000 1.186 60 A CA 2.562 54.601 52.037 0.004 0.000 0.624 60 A CB -0.774 18.228 19.000 0.003 0.000 0.822 60 A HN 0.268 nan 8.150 nan 0.000 0.444 61 A N -0.754 122.065 122.820 -0.001 0.000 1.898 61 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 61 A C 2.141 179.726 177.584 0.001 0.000 1.181 61 A CA 1.724 53.759 52.037 -0.002 0.000 0.620 61 A CB -0.597 18.397 19.000 -0.010 0.000 0.819 61 A HN 0.658 nan 8.150 nan 0.000 0.442 62 L N 0.184 121.405 121.223 -0.004 0.000 2.017 62 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 62 L C 1.690 178.569 176.870 0.014 0.000 1.073 62 L CA 2.546 57.386 54.840 -0.001 0.000 0.745 62 L CB -0.773 41.281 42.059 -0.007 0.000 0.894 62 L HN 0.329 nan 8.230 nan 0.000 0.432 63 D N 0.011 120.419 120.400 0.015 0.000 2.104 63 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 63 D C 2.217 178.530 176.300 0.023 0.000 0.994 63 D CA 1.687 55.698 54.000 0.018 0.000 0.830 63 D CB -0.378 40.431 40.800 0.014 0.000 0.959 63 D HN 0.492 nan 8.370 nan 0.000 0.452 64 A N 0.651 123.482 122.820 0.019 0.000 1.883 64 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 64 A C 2.175 179.782 177.584 0.038 0.000 1.186 64 A CA 2.092 54.142 52.037 0.020 0.000 0.624 64 A CB -0.565 18.444 19.000 0.014 0.000 0.822 64 A HN 0.169 nan 8.150 nan 0.000 0.444 65 E N -0.330 119.902 120.200 0.054 0.000 2.072 65 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 65 E C 1.853 178.563 176.600 0.184 0.000 0.982 65 E CA 1.286 57.752 56.400 0.109 0.000 0.803 65 E CB -0.381 29.369 29.700 0.084 0.000 0.755 65 E HN 0.221 nan 8.360 nan 0.000 0.453 66 V N 0.987 120.968 119.914 0.112 0.000 2.392 66 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 66 V C 2.311 178.479 176.094 0.123 0.000 1.059 66 V CA 1.828 64.198 62.300 0.117 0.000 1.051 66 V CB -0.947 30.907 31.823 0.051 0.000 0.658 66 V HN 0.442 nan 8.190 nan 0.000 0.455 67 A N -0.539 122.321 122.820 0.067 0.000 2.125 67 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 67 A C 2.137 179.718 177.584 -0.005 0.000 1.156 67 A CA 1.494 53.545 52.037 0.025 0.000 0.671 67 A CB -0.380 18.625 19.000 0.008 0.000 0.794 67 A HN 0.604 nan 8.150 nan 0.000 0.459 68 K N -0.953 119.435 120.400 -0.019 0.000 2.426 68 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 68 K C -0.351 175.987 176.600 -0.436 0.000 1.028 68 K CA 0.264 56.417 56.287 -0.223 0.000 1.047 68 K CB 0.088 32.398 32.500 -0.315 0.000 0.821 68 K HN 0.684 nan 8.250 nan 0.000 0.513 69 H N -1.036 118.032 119.070 -0.003 0.000 2.864 69 H HA 0.194 4.750 4.556 -0.000 0.000 0.354 69 H C 0.148 175.473 175.328 -0.004 0.000 1.208 69 H CA -0.829 55.219 56.048 0.001 0.000 1.191 69 H CB 1.262 31.028 29.762 0.007 0.000 1.889 69 H HN -0.149 nan 8.280 nan 0.000 0.574 70 D N 0.048 120.533 120.400 0.143 0.000 2.271 70 D HA 0.042 4.682 4.640 -0.000 0.000 0.206 70 D C 0.052 176.407 176.300 0.091 0.000 0.967 70 D CA 0.807 54.857 54.000 0.084 0.000 0.867 70 D CB 0.561 41.417 40.800 0.093 0.000 0.960 70 D HN 0.148 nan 8.370 nan 0.000 0.509 71 L N -1.170 120.121 121.223 0.114 0.000 2.582 71 L HA 0.456 4.796 4.340 -0.000 0.000 0.257 71 L C -1.755 175.142 176.870 0.045 0.000 0.974 71 L CA -1.164 53.735 54.840 0.097 0.000 0.851 71 L CB 1.961 44.109 42.059 0.148 0.000 1.424 71 L HN -0.314 nan 8.230 nan 0.000 0.412 72 V N 3.138 123.070 119.914 0.030 0.000 2.495 72 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 72 V C 0.048 176.141 176.094 -0.001 0.000 1.031 72 V CA -0.412 61.881 62.300 -0.010 0.000 0.871 72 V CB 1.518 33.339 31.823 -0.003 0.000 0.988 72 V HN 0.699 nan 8.190 nan 0.000 0.432 73 I N 2.687 123.246 120.570 -0.018 0.000 2.354 73 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 73 I C 0.395 176.520 176.117 0.014 0.000 0.989 73 I CA -0.124 61.171 61.300 -0.008 0.000 1.188 73 I CB 1.819 39.809 38.000 -0.017 0.000 1.342 73 I HN 0.580 nan 8.210 nan 0.000 0.457 74 S N 7.407 123.128 115.700 0.035 0.000 2.921 74 S HA 0.434 4.903 4.470 -0.000 0.000 0.244 74 S C 0.081 174.799 174.600 0.196 0.000 1.291 74 S CA -0.581 57.697 58.200 0.130 0.000 1.010 74 S CB -0.286 63.034 63.200 0.199 0.000 1.255 74 S HN 0.490 nan 8.310 nan 0.000 0.492 75 L N 6.616 127.921 121.223 0.136 0.000 2.865 75 L HA 0.480 4.820 4.340 -0.000 0.000 0.233 75 L C 0.098 177.068 176.870 0.166 0.000 1.320 75 L CA -0.214 54.715 54.840 0.148 0.000 1.225 75 L CB -0.642 41.465 42.059 0.080 0.000 1.542 75 L HN 0.606 nan 8.230 nan 0.000 0.432 76 I N -3.749 116.960 120.570 0.231 0.000 3.322 76 I HA 0.680 4.849 4.170 -0.000 0.000 0.313 76 I C -2.542 173.702 176.117 0.213 0.000 1.129 76 I CA -2.974 58.445 61.300 0.199 0.000 0.963 76 I CB 1.187 39.276 38.000 0.148 0.000 1.273 76 I HN -0.127 nan 8.210 nan 0.000 0.473 77 P HA -0.032 nan 4.420 nan 0.000 0.262 77 P C -0.217 176.943 177.300 -0.233 0.000 1.182 77 P CA 0.252 63.340 63.100 -0.020 0.000 0.761 77 P CB 0.031 31.684 31.700 -0.078 0.000 0.795 78 Y N 0.975 121.120 120.300 -0.258 0.000 2.483 78 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 78 Y C 2.071 177.694 175.900 -0.461 0.000 1.143 78 Y CA 1.453 59.181 58.100 -0.620 0.000 1.289 78 Y CB -1.858 36.560 38.460 -0.069 0.000 0.983 78 Y HN 0.273 nan 8.280 nan 0.000 0.556 79 T N -0.131 114.136 114.554 -0.479 0.000 2.929 79 T HA -0.149 4.201 4.350 -0.000 0.000 0.271 79 T C 1.055 175.523 174.700 -0.387 0.000 1.085 79 T CA 1.465 63.313 62.100 -0.419 0.000 1.125 79 T CB -0.688 67.780 68.868 -0.666 0.000 0.874 79 T HN 0.514 nan 8.240 nan 0.000 0.494 80 F N -0.267 119.590 119.950 -0.155 0.000 2.776 80 F HA 0.213 4.740 4.527 -0.000 0.000 0.300 80 F C 2.244 178.065 175.800 0.036 0.000 1.116 80 F CA -0.228 57.735 58.000 -0.062 0.000 1.375 80 F CB -0.033 38.935 39.000 -0.054 0.000 1.109 80 F HN 0.205 nan 8.300 nan 0.000 0.585 81 H N 0.469 119.683 119.070 0.240 0.000 2.352 81 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 81 H C 2.357 177.767 175.328 0.136 0.000 1.097 81 H CA 1.129 57.285 56.048 0.180 0.000 1.311 81 H CB -0.811 29.051 29.762 0.166 0.000 1.377 81 H HN 0.290 nan 8.280 nan 0.000 0.504 82 A N 0.495 123.458 122.820 0.238 0.000 1.883 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 82 A C 2.659 180.327 177.584 0.138 0.000 1.186 82 A CA 2.453 54.583 52.037 0.156 0.000 0.624 82 A CB -1.075 17.994 19.000 0.116 0.000 0.822 82 A HN 0.457 nan 8.150 nan 0.000 0.444 83 T N -0.324 114.323 114.554 0.155 0.000 2.720 83 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 83 T C 1.865 176.636 174.700 0.119 0.000 1.037 83 T CA 1.645 63.826 62.100 0.135 0.000 1.144 83 T CB -0.456 68.514 68.868 0.171 0.000 0.864 83 T HN 0.167 nan 8.240 nan 0.000 0.444 84 V N 1.208 121.213 119.914 0.150 0.000 2.358 84 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 84 V C 2.362 178.511 176.094 0.092 0.000 1.047 84 V CA 1.360 63.730 62.300 0.117 0.000 1.035 84 V CB -0.579 31.337 31.823 0.155 0.000 0.658 84 V HN 0.489 nan 8.190 nan 0.000 0.452 85 I N -0.407 120.226 120.570 0.104 0.000 2.286 85 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 85 I C 2.505 178.658 176.117 0.059 0.000 1.115 85 I CA 1.540 62.886 61.300 0.075 0.000 1.392 85 I CB -0.399 37.648 38.000 0.078 0.000 1.065 85 I HN 0.270 nan 8.210 nan 0.000 0.418 86 K N 0.084 120.521 120.400 0.063 0.000 2.097 86 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 86 K C 2.363 178.986 176.600 0.038 0.000 1.049 86 K CA 1.613 57.929 56.287 0.048 0.000 0.933 86 K CB -0.220 32.310 32.500 0.050 0.000 0.717 86 K HN 0.191 nan 8.250 nan 0.000 0.442 87 S N 0.701 116.426 115.700 0.041 0.000 2.368 87 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 87 S C 2.096 176.711 174.600 0.025 0.000 1.029 87 S CA 1.091 59.309 58.200 0.031 0.000 0.988 87 S CB -0.136 63.083 63.200 0.031 0.000 0.838 87 S HN 0.344 nan 8.310 nan 0.000 0.462 88 A N 1.265 124.102 122.820 0.028 0.000 1.972 88 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 88 A C 2.105 179.693 177.584 0.007 0.000 1.169 88 A CA 1.344 53.392 52.037 0.017 0.000 0.635 88 A CB -0.700 18.316 19.000 0.026 0.000 0.810 88 A HN 0.634 nan 8.150 nan 0.000 0.446 89 I N -0.929 119.650 120.570 0.017 0.000 2.202 89 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 89 I C 2.739 178.859 176.117 0.005 0.000 1.091 89 I CA 1.264 62.571 61.300 0.012 0.000 1.368 89 I CB -0.338 37.675 38.000 0.021 0.000 1.058 89 I HN 0.286 nan 8.210 nan 0.000 0.410 90 R N 0.378 120.883 120.500 0.009 0.000 2.105 90 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 90 R C 1.903 178.203 176.300 -0.000 0.000 1.135 90 R CA 1.041 57.145 56.100 0.006 0.000 0.967 90 R CB -0.190 30.116 30.300 0.011 0.000 0.861 90 R HN 0.415 nan 8.270 nan 0.000 0.442 91 Q N 0.357 120.156 119.800 -0.002 0.000 2.360 91 Q HA 0.075 4.415 4.340 -0.000 0.000 0.202 91 Q C -0.098 175.885 176.000 -0.028 0.000 0.915 91 Q CA 0.157 55.955 55.803 -0.009 0.000 0.943 91 Q CB 0.604 29.342 28.738 0.000 0.000 1.064 91 Q HN 0.167 nan 8.270 nan 0.000 0.511 92 K N 1.106 121.485 120.400 -0.036 0.000 3.162 92 K HA -0.125 4.194 4.320 -0.000 0.000 0.268 92 K C -0.498 176.021 176.600 -0.136 0.000 1.062 92 K CA 0.641 56.887 56.287 -0.067 0.000 0.769 92 K CB -1.112 31.354 32.500 -0.056 0.000 1.274 92 K HN 0.103 nan 8.250 nan 0.000 0.478 93 K N 0.581 120.906 120.400 -0.125 0.000 2.259 93 K HA 0.396 4.716 4.320 -0.000 0.000 0.249 93 K C 0.228 176.729 176.600 -0.166 0.000 0.942 93 K CA -0.743 55.435 56.287 -0.182 0.000 0.816 93 K CB 0.991 33.456 32.500 -0.058 0.000 1.155 93 K HN 0.210 nan 8.250 nan 0.000 0.428 94 H N -0.641 118.445 119.070 0.027 0.000 2.671 94 H HA 0.352 4.908 4.556 -0.000 0.000 0.372 94 H C -0.090 175.248 175.328 0.016 0.000 1.227 94 H CA -0.449 55.612 56.048 0.021 0.000 1.426 94 H CB 0.821 30.597 29.762 0.023 0.000 1.480 94 H HN 0.051 nan 8.280 nan 0.000 0.611 95 V N 1.701 121.707 119.914 0.153 0.000 2.971 95 V HA 0.346 4.466 4.120 -0.000 0.000 0.309 95 V C -0.865 175.248 176.094 0.032 0.000 1.130 95 V CA -0.766 61.575 62.300 0.068 0.000 0.964 95 V CB 2.285 34.134 31.823 0.042 0.000 1.029 95 V HN 0.430 nan 8.190 nan 0.000 0.427 96 V N 2.631 122.546 119.914 0.000 0.000 2.760 96 V HA 0.865 4.985 4.120 -0.000 0.000 0.309 96 V C -0.139 175.914 176.094 -0.068 0.000 1.077 96 V CA -0.208 62.075 62.300 -0.029 0.000 0.910 96 V CB 2.382 34.192 31.823 -0.020 0.000 1.008 96 V HN 1.120 nan 8.190 nan 0.000 0.424 97 T N -0.677 113.812 114.554 -0.108 0.000 2.841 97 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 97 T C 0.200 174.834 174.700 -0.110 0.000 1.166 97 T CA 0.162 62.163 62.100 -0.163 0.000 1.007 97 T CB 2.087 70.692 68.868 -0.438 0.000 1.253 97 T HN 0.759 nan 8.240 nan 0.000 0.511 98 T N -1.218 113.291 114.554 -0.076 0.000 3.215 98 T HA 0.431 4.781 4.350 -0.000 0.000 0.271 98 T C 0.275 174.914 174.700 -0.101 0.000 1.012 98 T CA -0.466 61.584 62.100 -0.083 0.000 0.899 98 T CB -0.276 68.548 68.868 -0.073 0.000 1.089 98 T HN 0.520 nan 8.240 nan 0.000 0.552 99 S N 0.552 116.212 115.700 -0.067 0.000 2.681 99 S HA 0.635 5.104 4.470 -0.000 0.000 0.299 99 S C -0.745 173.809 174.600 -0.077 0.000 1.113 99 S CA -0.756 57.432 58.200 -0.019 0.000 1.013 99 S CB 0.542 63.917 63.200 0.292 0.000 1.076 99 S HN 0.346 nan 8.310 nan 0.000 0.534 100 Y N 0.730 121.024 120.300 -0.010 0.000 2.550 100 Y HA 0.115 4.665 4.550 -0.000 0.000 0.343 100 Y C 0.542 176.440 175.900 -0.004 0.000 1.245 100 Y CA -0.060 58.033 58.100 -0.010 0.000 1.462 100 Y CB 0.214 38.635 38.460 -0.065 0.000 1.340 100 Y HN 0.219 nan 8.280 nan 0.000 0.604 101 V N 4.182 124.206 119.914 0.183 0.000 2.372 101 V HA 0.142 4.262 4.120 -0.000 0.000 0.261 101 V C 0.077 176.221 176.094 0.082 0.000 1.055 101 V CA -0.519 61.838 62.300 0.096 0.000 0.930 101 V CB -0.196 31.656 31.823 0.049 0.000 1.031 101 V HN 0.846 nan 8.190 nan 0.000 0.479 102 S N 5.721 121.467 115.700 0.077 0.000 2.652 102 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 102 S C -1.759 172.860 174.600 0.032 0.000 1.243 102 S CA -1.351 56.874 58.200 0.042 0.000 0.999 102 S CB 1.477 64.709 63.200 0.053 0.000 0.973 102 S HN 0.415 nan 8.310 nan 0.000 0.544 103 P HA -0.086 nan 4.420 nan 0.000 0.216 103 P C 1.635 178.950 177.300 0.025 0.000 1.153 103 P CA 2.046 65.153 63.100 0.011 0.000 0.858 103 P CB -0.269 31.432 31.700 0.003 0.000 0.789 104 A N -1.081 121.761 122.820 0.038 0.000 1.908 104 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 104 A C 2.173 179.791 177.584 0.057 0.000 1.181 104 A CA 2.140 54.206 52.037 0.048 0.000 0.627 104 A CB -1.432 17.604 19.000 0.060 0.000 0.818 104 A HN 0.136 nan 8.150 nan 0.000 0.445 105 M N -2.372 117.270 119.600 0.069 0.000 2.156 105 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 105 M C 2.326 178.653 176.300 0.046 0.000 1.067 105 M CA 1.603 56.946 55.300 0.072 0.000 1.131 105 M CB -0.289 32.364 32.600 0.089 0.000 1.368 105 M HN 0.409 nan 8.290 nan 0.000 0.416 106 M N 0.886 120.505 119.600 0.033 0.000 2.279 106 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 106 M C 1.630 177.939 176.300 0.016 0.000 1.062 106 M CA 1.757 57.067 55.300 0.018 0.000 1.099 106 M CB -0.411 32.192 32.600 0.005 0.000 1.394 106 M HN 0.176 nan 8.290 nan 0.000 0.426 107 E N -0.616 119.596 120.200 0.021 0.000 2.204 107 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 107 E C 1.443 178.056 176.600 0.021 0.000 0.990 107 E CA 1.012 57.423 56.400 0.018 0.000 0.821 107 E CB -0.268 29.445 29.700 0.021 0.000 0.750 107 E HN 0.502 nan 8.360 nan 0.000 0.477 108 L N 0.478 121.718 121.223 0.028 0.000 2.592 108 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 108 L C 1.681 178.566 176.870 0.025 0.000 1.127 108 L CA -0.139 54.719 54.840 0.029 0.000 0.884 108 L CB -0.060 42.023 42.059 0.039 0.000 1.065 108 L HN 0.031 nan 8.230 nan 0.000 0.457 109 D N 0.768 121.180 120.400 0.020 0.000 2.106 109 D HA -0.291 4.348 4.640 -0.000 0.000 0.191 109 D C 2.162 178.471 176.300 0.015 0.000 0.997 109 D CA 1.604 55.613 54.000 0.016 0.000 0.834 109 D CB 0.259 41.063 40.800 0.008 0.000 0.956 109 D HN 0.133 nan 8.370 nan 0.000 0.448 110 Q N -0.015 119.792 119.800 0.012 0.000 2.084 110 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 110 Q C 1.934 177.942 176.000 0.014 0.000 0.978 110 Q CA 2.046 57.855 55.803 0.011 0.000 0.844 110 Q CB -0.793 27.950 28.738 0.008 0.000 0.898 110 Q HN 0.332 nan 8.270 nan 0.000 0.426 111 A N 0.059 122.888 122.820 0.016 0.000 1.972 111 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 111 A C 2.229 179.825 177.584 0.020 0.000 1.169 111 A CA 1.824 53.871 52.037 0.017 0.000 0.635 111 A CB -0.995 18.016 19.000 0.019 0.000 0.810 111 A HN 0.491 nan 8.150 nan 0.000 0.446 112 A N -0.172 122.663 122.820 0.024 0.000 1.873 112 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 112 A C 2.102 179.705 177.584 0.032 0.000 1.186 112 A CA 1.695 53.750 52.037 0.031 0.000 0.616 112 A CB -0.398 18.624 19.000 0.037 0.000 0.823 112 A HN 0.517 nan 8.150 nan 0.000 0.442 113 K N -0.202 120.214 120.400 0.026 0.000 2.057 113 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 113 K C 1.494 178.107 176.600 0.022 0.000 1.049 113 K CA 1.546 57.847 56.287 0.025 0.000 0.931 113 K CB -0.248 32.261 32.500 0.016 0.000 0.714 113 K HN 0.388 nan 8.250 nan 0.000 0.440 114 D N 0.541 120.951 120.400 0.017 0.000 2.178 114 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 114 D C 1.587 177.894 176.300 0.013 0.000 0.980 114 D CA 1.173 55.181 54.000 0.013 0.000 0.842 114 D CB -0.106 40.700 40.800 0.011 0.000 0.948 114 D HN 0.230 nan 8.370 nan 0.000 0.472 115 A N -0.145 122.683 122.820 0.014 0.000 2.206 115 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 115 A C 1.760 179.350 177.584 0.010 0.000 1.158 115 A CA 1.049 53.091 52.037 0.008 0.000 0.761 115 A CB -0.341 18.662 19.000 0.005 0.000 0.801 115 A HN 0.245 nan 8.150 nan 0.000 0.473 116 G N -0.148 108.669 108.800 0.028 0.000 2.198 116 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 116 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 116 G C 0.167 175.123 174.900 0.093 0.000 1.025 116 G CA 0.559 45.688 45.100 0.049 0.000 0.769 116 G HN 1.386 nan 8.290 nan 0.000 0.507 117 I N -2.989 117.640 120.570 0.098 0.000 2.750 117 I HA 0.871 5.041 4.170 -0.000 0.000 0.308 117 I C -0.006 176.259 176.117 0.247 0.000 1.016 117 I CA -1.072 60.355 61.300 0.212 0.000 1.098 117 I CB 2.248 40.294 38.000 0.076 0.000 1.279 117 I HN -0.054 nan 8.210 nan 0.000 0.454 118 T N 3.629 118.420 114.554 0.395 0.000 2.794 118 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 118 T C -0.372 174.394 174.700 0.110 0.000 0.987 118 T CA -0.375 61.793 62.100 0.114 0.000 0.993 118 T CB 1.592 70.409 68.868 -0.086 0.000 0.939 118 T HN 0.423 nan 8.240 nan 0.000 0.449 119 V N 4.758 124.705 119.914 0.056 0.000 2.289 119 V HA 0.352 4.471 4.120 -0.000 0.000 0.272 119 V C -0.225 175.874 176.094 0.008 0.000 1.026 119 V CA -0.790 61.532 62.300 0.037 0.000 0.807 119 V CB 0.823 32.666 31.823 0.033 0.000 1.044 119 V HN 0.805 nan 8.190 nan 0.000 0.443 120 M N 5.347 124.946 119.600 -0.001 0.000 2.120 120 M HA 0.478 4.958 4.480 -0.000 0.000 0.354 120 M C -0.247 176.036 176.300 -0.030 0.000 1.287 120 M CA 0.332 55.625 55.300 -0.011 0.000 1.103 120 M CB 0.035 32.632 32.600 -0.005 0.000 1.623 120 M HN 0.647 nan 8.290 nan 0.000 0.471 121 N N 1.715 120.397 118.700 -0.029 0.000 2.890 121 N HA 0.472 5.212 4.740 -0.000 0.000 0.317 121 N C -1.191 174.302 175.510 -0.029 0.000 1.355 121 N CA -0.899 52.122 53.050 -0.049 0.000 0.803 121 N CB 0.643 39.103 38.487 -0.046 0.000 1.465 121 N HN 0.667 nan 8.380 nan 0.000 0.591 122 E N -0.449 119.718 120.200 -0.055 0.000 2.328 122 E HA -0.231 4.119 4.350 -0.000 0.000 0.233 122 E C -0.838 175.764 176.600 0.003 0.000 1.219 122 E CA 0.209 56.579 56.400 -0.049 0.000 0.717 122 E CB -0.992 28.747 29.700 0.067 0.000 1.210 122 E HN 0.321 nan 8.360 nan 0.000 0.381 123 I N -0.441 120.103 120.570 -0.042 0.000 2.976 123 I HA 0.350 4.520 4.170 -0.000 0.000 0.328 123 I C 0.550 176.623 176.117 -0.074 0.000 1.396 123 I CA -0.068 61.215 61.300 -0.029 0.000 0.869 123 I CB 0.445 38.437 38.000 -0.014 0.000 2.156 123 I HN 0.175 nan 8.210 nan 0.000 0.595 124 G N 1.186 109.918 108.800 -0.113 0.000 3.341 124 G HA2 0.262 4.222 3.960 -0.000 0.000 0.177 124 G HA3 0.262 4.222 3.960 -0.000 0.000 0.177 124 G C 0.215 175.025 174.900 -0.151 0.000 1.236 124 G CA 0.102 45.118 45.100 -0.141 0.000 0.888 124 G HN 0.266 nan 8.290 nan 0.000 0.644 125 L N -1.068 120.034 121.223 -0.201 0.000 2.189 125 L HA 0.441 4.781 4.340 -0.000 0.000 0.199 125 L C -0.212 176.515 176.870 -0.239 0.000 1.074 125 L CA 1.731 56.451 54.840 -0.201 0.000 0.783 125 L CB 0.272 42.192 42.059 -0.232 0.000 0.955 125 L HN 0.421 nan 8.230 nan 0.000 0.460 126 D N 0.618 120.831 120.400 -0.311 0.000 2.365 126 D HA 0.277 4.917 4.640 -0.000 0.000 0.235 126 D C -2.798 173.259 176.300 -0.405 0.000 1.368 126 D CA -1.580 52.215 54.000 -0.342 0.000 1.001 126 D CB 1.121 41.735 40.800 -0.310 0.000 1.364 126 D HN 0.132 nan 8.370 nan 0.000 0.577 127 P HA 0.540 nan 4.420 nan 0.000 0.275 127 P C 0.417 177.507 177.300 -0.349 0.000 1.227 127 P CA 0.224 62.999 63.100 -0.542 0.000 0.781 127 P CB 1.929 33.243 31.700 -0.643 0.000 0.906 128 G N 1.410 110.024 108.800 -0.310 0.000 1.960 128 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.066 128 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.066 128 G C 0.882 175.773 174.900 -0.015 0.000 0.709 128 G CA -0.029 45.015 45.100 -0.093 0.000 1.109 128 G HN 0.379 nan 8.290 nan 0.000 0.343 129 I N 2.952 123.518 120.570 -0.007 0.000 2.248 129 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 129 I C 2.756 178.991 176.117 0.197 0.000 1.107 129 I CA 2.294 63.661 61.300 0.111 0.000 1.373 129 I CB -0.328 37.715 38.000 0.073 0.000 1.055 129 I HN 0.617 nan 8.210 nan 0.000 0.418 130 D N 0.268 120.711 120.400 0.072 0.000 2.123 130 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 130 D C 1.898 178.381 176.300 0.305 0.000 0.992 130 D CA 1.791 55.920 54.000 0.214 0.000 0.833 130 D CB -0.749 40.044 40.800 -0.011 0.000 0.954 130 D HN 0.405 nan 8.370 nan 0.000 0.455 131 H N 0.939 120.150 119.070 0.235 0.000 2.293 131 H HA 0.011 4.566 4.556 -0.000 0.000 0.300 131 H C 2.587 177.940 175.328 0.042 0.000 1.082 131 H CA 0.976 57.154 56.048 0.217 0.000 1.308 131 H CB -0.582 29.317 29.762 0.228 0.000 1.375 131 H HN 0.211 nan 8.280 nan 0.000 0.495 132 L N -0.415 120.911 121.223 0.171 0.000 1.997 132 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 132 L C 2.348 179.082 176.870 -0.227 0.000 1.074 132 L CA 1.712 56.528 54.840 -0.040 0.000 0.763 132 L CB -0.731 41.293 42.059 -0.057 0.000 0.890 132 L HN 0.222 nan 8.230 nan 0.000 0.434 133 Y N -0.771 119.542 120.300 0.023 0.000 2.519 133 Y HA 0.033 4.583 4.550 -0.000 0.000 0.287 133 Y C 2.429 178.189 175.900 -0.234 0.000 1.128 133 Y CA 0.554 58.632 58.100 -0.036 0.000 1.282 133 Y CB -0.335 38.191 38.460 0.111 0.000 1.027 133 Y HN 0.107 nan 8.280 nan 0.000 0.551 134 A N 0.318 122.961 122.820 -0.295 0.000 1.854 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 134 A C 2.118 179.473 177.584 -0.382 0.000 1.192 134 A CA 1.464 53.276 52.037 -0.375 0.000 0.611 134 A CB -0.858 17.881 19.000 -0.435 0.000 0.832 134 A HN 0.415 nan 8.150 nan 0.000 0.442 135 I N -0.347 119.954 120.570 -0.449 0.000 2.315 135 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 135 I C 2.504 178.459 176.117 -0.271 0.000 1.117 135 I CA 1.691 62.767 61.300 -0.375 0.000 1.404 135 I CB -0.249 37.607 38.000 -0.239 0.000 1.071 135 I HN 0.410 nan 8.210 nan 0.000 0.419 136 K N 0.855 121.105 120.400 -0.249 0.000 2.009 136 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 136 K C 2.087 178.550 176.600 -0.227 0.000 1.049 136 K CA 2.228 58.380 56.287 -0.225 0.000 0.929 136 K CB -0.155 32.187 32.500 -0.263 0.000 0.714 136 K HN 0.181 nan 8.250 nan 0.000 0.440 137 T N 1.512 115.902 114.554 -0.272 0.000 2.777 137 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 137 T C 1.866 176.274 174.700 -0.486 0.000 1.040 137 T CA 1.487 63.323 62.100 -0.439 0.000 1.141 137 T CB -0.151 68.213 68.868 -0.841 0.000 0.868 137 T HN 0.204 nan 8.240 nan 0.000 0.444 138 I N 1.008 121.307 120.570 -0.453 0.000 2.208 138 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 138 I C 2.616 178.434 176.117 -0.499 0.000 1.097 138 I CA 1.428 62.439 61.300 -0.482 0.000 1.363 138 I CB -0.386 37.362 38.000 -0.419 0.000 1.051 138 I HN 0.341 nan 8.210 nan 0.000 0.413 139 E N 0.466 120.484 120.200 -0.303 0.000 2.150 139 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 139 E C 2.036 178.562 176.600 -0.123 0.000 0.985 139 E CA 0.887 57.190 56.400 -0.163 0.000 0.814 139 E CB -0.047 29.588 29.700 -0.108 0.000 0.752 139 E HN 0.531 nan 8.360 nan 0.000 0.466 140 E N 0.434 120.536 120.200 -0.163 0.000 2.077 140 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 140 E C 2.197 178.737 176.600 -0.101 0.000 0.989 140 E CA 0.972 57.300 56.400 -0.119 0.000 0.800 140 E CB 0.132 29.750 29.700 -0.137 0.000 0.746 140 E HN 0.039 nan 8.360 nan 0.000 0.452 141 V N 0.651 120.469 119.914 -0.160 0.000 2.358 141 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 141 V C 1.872 177.983 176.094 0.028 0.000 1.047 141 V CA 1.912 64.153 62.300 -0.099 0.000 1.035 141 V CB -0.577 31.149 31.823 -0.160 0.000 0.658 141 V HN 0.364 nan 8.190 nan 0.000 0.452 142 H N -0.247 118.789 119.070 -0.057 0.000 2.389 142 H HA -0.063 4.492 4.556 -0.000 0.000 0.299 142 H C 2.290 177.597 175.328 -0.035 0.000 1.081 142 H CA 0.962 56.986 56.048 -0.038 0.000 1.345 142 H CB 0.004 29.742 29.762 -0.039 0.000 1.393 142 H HN 0.472 nan 8.280 nan 0.000 0.520 143 A N 0.844 123.715 122.820 0.085 0.000 2.067 143 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 143 A C 2.173 179.767 177.584 0.017 0.000 1.158 143 A CA 1.200 53.256 52.037 0.031 0.000 0.661 143 A CB -0.297 18.705 19.000 0.003 0.000 0.801 143 A HN 0.433 nan 8.150 nan 0.000 0.452 144 A N -1.718 121.114 122.820 0.019 0.000 2.379 144 A HA 0.461 4.781 4.320 -0.000 0.000 0.236 144 A C 1.550 179.146 177.584 0.020 0.000 1.272 144 A CA 0.886 52.929 52.037 0.011 0.000 0.886 144 A CB -0.909 18.091 19.000 -0.000 0.000 0.962 144 A HN 1.766 nan 8.150 nan 0.000 0.504 145 G N -1.136 107.682 108.800 0.030 0.000 2.160 145 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.251 145 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.251 145 G C 0.676 175.600 174.900 0.040 0.000 1.008 145 G CA 0.433 45.548 45.100 0.024 0.000 0.724 145 G HN 1.342 nan 8.290 nan 0.000 0.514 146 G N -0.986 107.855 108.800 0.068 0.000 2.528 146 G HA2 0.607 4.567 3.960 -0.000 0.000 0.289 146 G HA3 0.607 4.567 3.960 -0.000 0.000 0.289 146 G C -0.321 174.663 174.900 0.139 0.000 1.192 146 G CA -0.577 44.570 45.100 0.079 0.000 0.921 146 G HN 0.228 nan 8.290 nan 0.000 0.512 147 K N 0.633 121.106 120.400 0.121 0.000 2.397 147 K HA 0.306 4.626 4.320 -0.000 0.000 0.253 147 K C -0.781 175.913 176.600 0.157 0.000 0.932 147 K CA -0.792 55.584 56.287 0.149 0.000 0.795 147 K CB 2.404 34.959 32.500 0.091 0.000 1.159 147 K HN 0.203 nan 8.250 nan 0.000 0.424 148 I N 4.544 125.238 120.570 0.207 0.000 2.278 148 I HA 0.076 4.246 4.170 -0.000 0.000 0.296 148 I C 1.353 177.585 176.117 0.191 0.000 1.121 148 I CA -0.074 61.348 61.300 0.204 0.000 1.267 148 I CB 0.332 38.458 38.000 0.211 0.000 1.447 148 I HN 0.336 nan 8.210 nan 0.000 0.509 149 K N 3.259 123.760 120.400 0.169 0.000 2.186 149 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 149 K C 0.378 177.074 176.600 0.159 0.000 1.052 149 K CA 0.723 57.094 56.287 0.140 0.000 0.965 149 K CB 0.317 32.886 32.500 0.114 0.000 0.746 149 K HN 0.432 nan 8.250 nan 0.000 0.457 150 T N 0.711 115.382 114.554 0.194 0.000 2.971 150 T HA 0.385 4.735 4.350 -0.000 0.000 0.304 150 T C -1.677 173.168 174.700 0.242 0.000 1.038 150 T CA -0.587 61.629 62.100 0.194 0.000 1.007 150 T CB 1.237 70.188 68.868 0.138 0.000 1.055 150 T HN -0.007 nan 8.240 nan 0.000 0.451 151 F N 4.539 124.539 119.950 0.085 0.000 2.507 151 F HA 0.760 5.287 4.527 -0.000 0.000 0.328 151 F C -1.830 173.946 175.800 -0.040 0.000 1.136 151 F CA -1.090 56.910 58.000 0.001 0.000 0.930 151 F CB 0.733 39.790 39.000 0.094 0.000 1.166 151 F HN 0.385 nan 8.300 nan 0.000 0.436 152 L N 4.919 125.552 121.223 -0.983 0.000 2.386 152 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 152 L C -0.664 175.595 176.870 -1.019 0.000 0.993 152 L CA -0.913 53.490 54.840 -0.728 0.000 0.819 152 L CB 2.187 44.151 42.059 -0.158 0.000 1.294 152 L HN 0.600 nan 8.230 nan 0.000 0.414 153 S N 1.770 116.948 115.700 -0.870 0.000 2.776 153 S HA 0.615 5.085 4.470 -0.000 0.000 0.284 153 S C -1.609 172.518 174.600 -0.789 0.000 1.160 153 S CA -0.315 57.490 58.200 -0.658 0.000 1.051 153 S CB 0.457 63.454 63.200 -0.338 0.000 1.037 153 S HN 0.379 nan 8.310 nan 0.000 0.485 154 Y N 2.033 121.994 120.300 -0.566 0.000 2.409 154 Y HA 0.703 5.253 4.550 -0.000 0.000 0.343 154 Y C 0.239 175.795 175.900 -0.574 0.000 0.973 154 Y CA -0.725 57.005 58.100 -0.616 0.000 1.064 154 Y CB 1.811 39.761 38.460 -0.851 0.000 1.207 154 Y HN 0.697 nan 8.280 nan 0.000 0.452 155 C N 2.024 121.078 119.300 -0.411 0.000 2.783 155 C HA 0.952 5.412 4.460 -0.000 0.000 0.312 155 C C -0.312 174.431 174.990 -0.411 0.000 1.182 155 C CA -0.267 58.502 59.018 -0.415 0.000 1.432 155 C CB 0.724 28.245 27.740 -0.366 0.000 1.933 155 C HN 1.040 nan 8.230 nan 0.000 0.473 156 G N 2.311 110.853 108.800 -0.430 0.000 2.740 156 G HA2 0.614 4.574 3.960 -0.000 0.000 0.296 156 G HA3 0.614 4.574 3.960 -0.000 0.000 0.296 156 G C -0.598 174.124 174.900 -0.298 0.000 1.439 156 G CA -0.056 44.818 45.100 -0.377 0.000 1.066 156 G HN 1.331 nan 8.290 nan 0.000 0.527 157 G N 0.912 109.619 108.800 -0.156 0.000 2.468 157 G HA2 0.606 4.566 3.960 -0.000 0.000 0.320 157 G HA3 0.606 4.566 3.960 -0.000 0.000 0.320 157 G C -0.354 174.490 174.900 -0.093 0.000 1.137 157 G CA -0.279 44.765 45.100 -0.094 0.000 0.984 157 G HN 0.597 nan 8.290 nan 0.000 0.462 158 L N 2.824 123.943 121.223 -0.173 0.000 2.322 158 L HA 0.633 4.973 4.340 -0.000 0.000 0.252 158 L C -2.228 174.645 176.870 0.005 0.000 1.055 158 L CA -2.578 52.123 54.840 -0.232 0.000 0.849 158 L CB 3.117 44.895 42.059 -0.468 0.000 1.446 158 L HN 0.249 nan 8.230 nan 0.000 0.416 159 P HA 0.174 nan 4.420 nan 0.000 0.276 159 P C -0.960 176.570 177.300 0.383 0.000 1.244 159 P CA -0.348 62.985 63.100 0.388 0.000 0.801 159 P CB 1.011 32.803 31.700 0.154 0.000 1.006 160 A N 3.682 126.733 122.820 0.386 0.000 2.466 160 A HA 0.199 4.519 4.320 -0.000 0.000 0.238 160 A C -1.257 176.536 177.584 0.349 0.000 1.074 160 A CA -0.831 51.468 52.037 0.437 0.000 0.774 160 A CB -1.313 17.985 19.000 0.497 0.000 1.015 160 A HN 0.390 nan 8.150 nan 0.000 0.498 161 P HA -0.248 nan 4.420 nan 0.000 0.216 161 P C 1.285 178.600 177.300 0.025 0.000 1.157 161 P CA 1.848 64.982 63.100 0.057 0.000 0.880 161 P CB 0.082 31.818 31.700 0.060 0.000 0.791 162 E N -0.798 119.446 120.200 0.074 0.000 2.418 162 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 162 E C 0.798 177.431 176.600 0.055 0.000 1.026 162 E CA 1.123 57.544 56.400 0.035 0.000 0.862 162 E CB -0.795 28.919 29.700 0.024 0.000 0.799 162 E HN 0.178 nan 8.360 nan 0.000 0.518 163 S N 0.560 116.326 115.700 0.109 0.000 2.578 163 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 163 S C 1.127 175.763 174.600 0.060 0.000 0.994 163 S CA 0.196 58.469 58.200 0.122 0.000 0.956 163 S CB 0.490 63.845 63.200 0.259 0.000 0.870 163 S HN 0.387 nan 8.310 nan 0.000 0.494 164 S N 0.689 116.411 115.700 0.036 0.000 2.660 164 S HA 0.110 4.580 4.470 -0.000 0.000 0.227 164 S C 0.082 174.641 174.600 -0.069 0.000 0.948 164 S CA -0.340 57.861 58.200 0.001 0.000 0.948 164 S CB -0.270 62.948 63.200 0.030 0.000 0.779 164 S HN 0.210 nan 8.310 nan 0.000 0.487 165 D N 3.691 124.043 120.400 -0.080 0.000 2.600 165 D HA 0.250 4.890 4.640 -0.000 0.000 0.226 165 D C -0.158 176.027 176.300 -0.192 0.000 1.119 165 D CA -0.072 53.858 54.000 -0.117 0.000 1.051 165 D CB -0.694 40.055 40.800 -0.084 0.000 1.106 165 D HN 0.688 nan 8.370 nan 0.000 0.491 166 N N 0.140 118.676 118.700 -0.273 0.000 2.708 166 N HA 0.400 5.140 4.740 -0.000 0.000 0.257 166 N C -2.515 172.683 175.510 -0.519 0.000 1.373 166 N CA -1.529 51.200 53.050 -0.534 0.000 0.843 166 N CB 0.893 39.069 38.487 -0.518 0.000 1.503 166 N HN -0.255 nan 8.380 nan 0.000 0.504 167 P HA -0.029 nan 4.420 nan 0.000 0.220 167 P C 0.635 177.751 177.300 -0.308 0.000 1.144 167 P CA 1.135 63.993 63.100 -0.404 0.000 0.800 167 P CB 0.271 31.771 31.700 -0.333 0.000 0.772 168 L N -3.359 117.641 121.223 -0.371 0.000 2.664 168 L HA 0.293 4.633 4.340 -0.000 0.000 0.233 168 L C 1.304 178.230 176.870 0.093 0.000 1.113 168 L CA 0.389 55.072 54.840 -0.263 0.000 0.896 168 L CB -0.513 41.350 42.059 -0.326 0.000 1.163 168 L HN 0.048 nan 8.230 nan 0.000 0.497 169 G N 0.391 109.200 108.800 0.016 0.000 2.283 169 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 169 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 169 G C -0.268 174.743 174.900 0.185 0.000 1.029 169 G CA 0.455 45.634 45.100 0.132 0.000 0.840 169 G HN 0.368 nan 8.290 nan 0.000 0.505 170 Y N -0.719 119.518 120.300 -0.106 0.000 2.470 170 Y HA 0.610 5.160 4.550 -0.000 0.000 0.341 170 Y C -0.375 175.273 175.900 -0.419 0.000 1.021 170 Y CA -1.114 56.849 58.100 -0.230 0.000 1.025 170 Y CB 1.566 39.919 38.460 -0.177 0.000 1.266 170 Y HN 0.109 nan 8.280 nan 0.000 0.448 171 K N 5.016 124.810 120.400 -1.010 0.000 2.502 171 K HA 0.410 4.729 4.320 -0.000 0.000 0.257 171 K C -1.721 174.303 176.600 -0.960 0.000 0.938 171 K CA -0.850 54.821 56.287 -1.027 0.000 0.819 171 K CB 2.180 33.786 32.500 -1.491 0.000 1.333 171 K HN 0.463 nan 8.250 nan 0.000 0.434 172 F N 1.468 121.254 119.950 -0.273 0.000 2.504 172 F HA -0.010 4.517 4.527 -0.000 0.000 0.369 172 F C 1.547 177.200 175.800 -0.244 0.000 1.082 172 F CA 0.291 58.157 58.000 -0.223 0.000 1.216 172 F CB 0.837 39.785 39.000 -0.086 0.000 1.108 172 F HN 0.625 nan 8.300 nan 0.000 0.554 173 S N 2.752 118.303 115.700 -0.249 0.000 2.632 173 S HA 0.180 4.649 4.470 -0.000 0.000 0.237 173 S C -0.579 173.653 174.600 -0.612 0.000 1.037 173 S CA -0.518 57.488 58.200 -0.324 0.000 1.009 173 S CB 0.214 63.426 63.200 0.020 0.000 0.974 173 S HN 0.750 nan 8.310 nan 0.000 0.544 174 W N -0.424 120.369 121.300 -0.845 0.000 3.066 174 W HA 0.630 5.290 4.660 -0.000 0.000 0.330 174 W C -0.623 175.856 176.519 -0.067 0.000 1.253 174 W CA -1.011 56.102 57.345 -0.388 0.000 1.187 174 W CB 0.582 30.003 29.460 -0.064 0.000 1.434 174 W HN -0.032 nan 8.180 nan 0.000 0.572 175 S N 2.166 118.058 115.700 0.319 0.000 4.531 175 S HA -0.143 4.327 4.470 -0.000 0.000 0.544 175 S C 1.202 175.619 174.600 -0.306 0.000 0.972 175 S CA 1.317 59.588 58.200 0.118 0.000 1.138 175 S CB 0.125 63.486 63.200 0.270 0.000 1.052 175 S HN 0.485 nan 8.310 nan 0.000 0.472 176 S N 5.209 120.714 115.700 -0.325 0.000 2.353 176 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 176 S C 1.902 176.297 174.600 -0.343 0.000 1.035 176 S CA 1.493 59.263 58.200 -0.717 0.000 1.025 176 S CB -0.355 62.223 63.200 -1.037 0.000 0.902 176 S HN 0.926 nan 8.310 nan 0.000 0.440 177 R N 1.416 121.789 120.500 -0.211 0.000 2.096 177 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 177 R C 2.344 178.603 176.300 -0.069 0.000 1.127 177 R CA 1.566 57.602 56.100 -0.107 0.000 0.968 177 R CB -0.908 29.343 30.300 -0.082 0.000 0.861 177 R HN 0.394 nan 8.270 nan 0.000 0.440 178 G N 0.704 109.462 108.800 -0.070 0.000 2.442 178 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 178 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 178 G C 1.423 176.334 174.900 0.018 0.000 1.141 178 G CA 0.903 46.051 45.100 0.080 0.000 0.763 178 G HN 0.216 nan 8.290 nan 0.000 0.554 179 V N 0.944 120.652 119.914 -0.344 0.000 2.343 179 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 179 V C 2.914 179.025 176.094 0.028 0.000 1.051 179 V CA 1.512 63.671 62.300 -0.236 0.000 1.036 179 V CB -0.396 31.295 31.823 -0.219 0.000 0.654 179 V HN 0.360 nan 8.190 nan 0.000 0.451 180 L N -0.876 120.365 121.223 0.029 0.000 2.056 180 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 180 L C 2.427 179.347 176.870 0.083 0.000 1.078 180 L CA 1.403 56.279 54.840 0.061 0.000 0.749 180 L CB -0.593 41.497 42.059 0.053 0.000 0.901 180 L HN 0.297 nan 8.230 nan 0.000 0.433 181 L N -0.012 121.268 121.223 0.097 0.000 2.042 181 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 181 L C 2.856 179.833 176.870 0.178 0.000 1.076 181 L CA 1.236 56.154 54.840 0.131 0.000 0.749 181 L CB -0.748 41.406 42.059 0.158 0.000 0.893 181 L HN 0.253 nan 8.230 nan 0.000 0.432 182 A N -0.149 122.813 122.820 0.237 0.000 2.070 182 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 182 A C 2.154 179.860 177.584 0.202 0.000 1.159 182 A CA 1.140 53.333 52.037 0.261 0.000 0.656 182 A CB -0.590 18.639 19.000 0.382 0.000 0.800 182 A HN 0.416 nan 8.150 nan 0.000 0.453 183 L N -1.414 119.901 121.223 0.153 0.000 2.552 183 L HA -0.037 4.302 4.340 -0.000 0.000 0.227 183 L C 2.082 178.967 176.870 0.026 0.000 1.146 183 L CA 0.653 55.541 54.840 0.081 0.000 0.858 183 L CB -0.165 41.925 42.059 0.053 0.000 0.969 183 L HN 0.360 nan 8.230 nan 0.000 0.451 184 R N -1.181 119.353 120.500 0.056 0.000 2.397 184 R HA 0.137 4.477 4.340 -0.000 0.000 0.241 184 R C 0.159 176.484 176.300 0.042 0.000 0.914 184 R CA -0.194 55.928 56.100 0.036 0.000 1.071 184 R CB -0.133 30.193 30.300 0.042 0.000 1.116 184 R HN 0.301 nan 8.270 nan 0.000 0.524 185 N N 1.688 120.426 118.700 0.063 0.000 2.468 185 N HA 0.154 4.894 4.740 -0.000 0.000 0.265 185 N C -0.384 175.152 175.510 0.042 0.000 1.199 185 N CA -0.326 52.756 53.050 0.052 0.000 0.928 185 N CB 0.847 39.370 38.487 0.059 0.000 1.059 185 N HN 0.202 nan 8.380 nan 0.000 0.467 186 A N 1.878 124.714 122.820 0.026 0.000 2.425 186 A HA 0.555 4.875 4.320 -0.000 0.000 0.242 186 A C 0.077 177.684 177.584 0.039 0.000 1.077 186 A CA -0.266 51.787 52.037 0.026 0.000 0.781 186 A CB 0.382 19.386 19.000 0.007 0.000 1.020 186 A HN 0.688 nan 8.150 nan 0.000 0.494 187 A N 0.663 123.524 122.820 0.067 0.000 2.384 187 A HA 0.842 5.162 4.320 -0.000 0.000 0.312 187 A C -0.132 177.508 177.584 0.093 0.000 1.113 187 A CA -0.071 52.032 52.037 0.111 0.000 0.779 187 A CB 1.560 20.677 19.000 0.194 0.000 1.307 187 A HN 1.775 nan 8.150 nan 0.000 0.436 188 S N -0.205 115.563 115.700 0.113 0.000 2.543 188 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 188 S C -1.295 173.343 174.600 0.063 0.000 1.148 188 S CA -0.480 57.689 58.200 -0.051 0.000 0.914 188 S CB 0.624 63.761 63.200 -0.105 0.000 1.096 188 S HN 1.671 nan 8.310 nan 0.000 0.471 189 F N 0.960 120.855 119.950 -0.093 0.000 2.773 189 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 189 F C -2.150 173.580 175.800 -0.117 0.000 1.160 189 F CA -1.423 56.546 58.000 -0.053 0.000 0.920 189 F CB 0.522 39.533 39.000 0.018 0.000 1.323 189 F HN 0.455 nan 8.300 nan 0.000 0.457 190 Y N 1.469 121.939 120.300 0.284 0.000 2.326 190 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 190 Y C -0.040 176.039 175.900 0.299 0.000 1.023 190 Y CA -0.291 57.920 58.100 0.186 0.000 1.143 190 Y CB 1.596 40.154 38.460 0.163 0.000 1.183 190 Y HN 0.579 nan 8.280 nan 0.000 0.485 191 K N 3.459 124.066 120.400 0.345 0.000 2.541 191 K HA 0.203 4.523 4.320 -0.000 0.000 0.250 191 K C -1.250 175.478 176.600 0.213 0.000 0.950 191 K CA -0.523 55.951 56.287 0.311 0.000 0.805 191 K CB 0.897 33.607 32.500 0.349 0.000 1.166 191 K HN 0.723 nan 8.250 nan 0.000 0.430 192 D N 3.487 124.000 120.400 0.188 0.000 2.723 192 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 192 D C 0.652 177.037 176.300 0.141 0.000 1.138 192 D CA 1.776 55.860 54.000 0.140 0.000 0.676 192 D CB -1.167 39.700 40.800 0.112 0.000 1.069 192 D HN 1.121 nan 8.370 nan 0.000 0.430 193 G N -0.153 108.754 108.800 0.178 0.000 2.189 193 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 193 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 193 G C 0.245 175.303 174.900 0.263 0.000 0.975 193 G CA 1.181 46.387 45.100 0.177 0.000 0.644 193 G HN 0.754 nan 8.290 nan 0.000 0.537 194 K N -0.501 120.048 120.400 0.249 0.000 2.385 194 K HA 0.766 5.086 4.320 -0.000 0.000 0.248 194 K C -0.285 176.301 176.600 -0.024 0.000 0.955 194 K CA -1.163 55.214 56.287 0.151 0.000 0.816 194 K CB 2.780 35.317 32.500 0.061 0.000 1.250 194 K HN 0.088 nan 8.250 nan 0.000 0.434 195 V N 2.119 121.905 119.914 -0.214 0.000 2.529 195 V HA 0.098 4.218 4.120 -0.000 0.000 0.292 195 V C -0.257 175.606 176.094 -0.384 0.000 1.028 195 V CA 0.249 62.267 62.300 -0.469 0.000 1.074 195 V CB 0.859 32.431 31.823 -0.419 0.000 0.958 195 V HN 0.844 nan 8.190 nan 0.000 0.481 196 T N 5.455 119.651 114.554 -0.597 0.000 2.812 196 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 196 T C -0.345 173.960 174.700 -0.659 0.000 0.990 196 T CA -0.614 61.105 62.100 -0.636 0.000 0.960 196 T CB 0.875 69.215 68.868 -0.880 0.000 0.948 196 T HN 0.741 nan 8.240 nan 0.000 0.438 197 N N 0.885 119.380 118.700 -0.343 0.000 2.370 197 N HA 0.701 5.441 4.740 -0.000 0.000 0.303 197 N C -1.312 174.145 175.510 -0.088 0.000 1.103 197 N CA -0.821 52.107 53.050 -0.203 0.000 0.848 197 N CB 1.963 40.369 38.487 -0.134 0.000 1.235 197 N HN 0.248 nan 8.380 nan 0.000 0.496 198 V N 1.268 121.177 119.914 -0.008 0.000 2.482 198 V HA 0.567 4.686 4.120 -0.000 0.000 0.295 198 V C -0.164 175.947 176.094 0.029 0.000 1.026 198 V CA -0.927 61.403 62.300 0.050 0.000 0.856 198 V CB 1.311 33.219 31.823 0.142 0.000 1.001 198 V HN 0.841 nan 8.190 nan 0.000 0.424 199 A N 3.491 126.319 122.820 0.013 0.000 2.462 199 A HA 0.571 4.891 4.320 -0.000 0.000 0.243 199 A C 1.595 179.184 177.584 0.009 0.000 1.076 199 A CA 0.511 52.551 52.037 0.005 0.000 0.773 199 A CB 0.487 19.486 19.000 -0.002 0.000 1.010 199 A HN 1.219 nan 8.150 nan 0.000 0.493 200 G N 2.169 110.974 108.800 0.007 0.000 2.529 200 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 200 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 200 G C -0.658 174.238 174.900 -0.007 0.000 1.177 200 G CA 1.574 46.678 45.100 0.006 0.000 0.773 200 G HN 0.631 nan 8.290 nan 0.000 0.573 201 P HA 0.037 nan 4.420 nan 0.000 0.228 201 P C 0.981 178.266 177.300 -0.024 0.000 1.151 201 P CA 0.974 64.065 63.100 -0.014 0.000 0.770 201 P CB 0.141 31.837 31.700 -0.008 0.000 0.786 202 E N -1.819 118.370 120.200 -0.019 0.000 2.548 202 E HA 0.091 4.441 4.350 -0.000 0.000 0.206 202 E C 1.202 177.790 176.600 -0.021 0.000 1.005 202 E CA -0.275 56.114 56.400 -0.019 0.000 0.951 202 E CB -0.196 29.502 29.700 -0.004 0.000 1.035 202 E HN 0.102 nan 8.360 nan 0.000 0.470 203 L N 0.768 121.966 121.223 -0.041 0.000 2.017 203 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 203 L C 1.983 178.768 176.870 -0.142 0.000 1.073 203 L CA 1.722 56.523 54.840 -0.065 0.000 0.745 203 L CB -0.124 41.877 42.059 -0.097 0.000 0.894 203 L HN 0.171 nan 8.230 nan 0.000 0.432 204 M N -0.652 118.833 119.600 -0.191 0.000 2.279 204 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 204 M C 2.270 178.525 176.300 -0.075 0.000 1.062 204 M CA 1.509 56.688 55.300 -0.203 0.000 1.099 204 M CB -1.680 30.812 32.600 -0.180 0.000 1.394 204 M HN 0.452 nan 8.290 nan 0.000 0.426 205 A N 0.080 122.873 122.820 -0.044 0.000 2.168 205 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 205 A C 2.124 179.728 177.584 0.034 0.000 1.152 205 A CA 1.766 53.799 52.037 -0.007 0.000 0.716 205 A CB -0.934 18.060 19.000 -0.010 0.000 0.794 205 A HN 0.606 nan 8.150 nan 0.000 0.465 206 T N -2.836 111.749 114.554 0.052 0.000 3.100 206 T HA 0.480 4.830 4.350 -0.000 0.000 0.253 206 T C 0.856 175.632 174.700 0.127 0.000 1.118 206 T CA 0.428 62.587 62.100 0.098 0.000 1.058 206 T CB -0.479 68.467 68.868 0.130 0.000 0.953 206 T HN 0.619 nan 8.240 nan 0.000 0.515 207 A N 2.181 125.086 122.820 0.142 0.000 2.546 207 A HA 0.471 4.791 4.320 -0.000 0.000 0.243 207 A C 0.261 177.933 177.584 0.147 0.000 1.063 207 A CA 0.038 52.196 52.037 0.203 0.000 0.757 207 A CB 0.119 19.264 19.000 0.241 0.000 0.991 207 A HN 0.360 nan 8.150 nan 0.000 0.503 208 K N 2.308 122.791 120.400 0.138 0.000 2.477 208 K HA 0.498 4.818 4.320 -0.000 0.000 0.255 208 K C -3.109 173.568 176.600 0.128 0.000 0.952 208 K CA -2.147 54.208 56.287 0.114 0.000 0.826 208 K CB 1.571 34.127 32.500 0.093 0.000 1.331 208 K HN 0.276 nan 8.250 nan 0.000 0.437 209 P HA 0.015 nan 4.420 nan 0.000 0.265 209 P C -1.127 176.268 177.300 0.158 0.000 1.193 209 P CA 0.206 63.393 63.100 0.146 0.000 0.765 209 P CB 0.142 31.911 31.700 0.115 0.000 0.823 210 Y N 4.195 124.514 120.300 0.031 0.000 2.363 210 Y HA 0.446 4.996 4.550 -0.000 0.000 0.325 210 Y C -1.009 174.927 175.900 0.060 0.000 0.984 210 Y CA -1.266 56.795 58.100 -0.065 0.000 1.248 210 Y CB 0.410 38.692 38.460 -0.298 0.000 1.116 210 Y HN 0.204 nan 8.280 nan 0.000 0.470 211 F N 7.323 127.035 119.950 -0.396 0.000 2.456 211 F HA 0.396 4.923 4.527 -0.000 0.000 0.358 211 F C -0.134 175.485 175.800 -0.302 0.000 1.095 211 F CA 0.251 58.113 58.000 -0.230 0.000 1.216 211 F CB 0.514 39.403 39.000 -0.186 0.000 1.125 211 F HN 0.588 nan 8.300 nan 0.000 0.549 212 I N 3.883 123.948 120.570 -0.843 0.000 3.664 212 I HA 0.118 4.288 4.170 -0.000 0.000 0.251 212 I C -0.882 174.641 176.117 -0.990 0.000 1.134 212 I CA -0.474 60.370 61.300 -0.760 0.000 1.520 212 I CB 0.416 38.106 38.000 -0.518 0.000 1.638 212 I HN 0.328 nan 8.210 nan 0.000 0.431 213 Y N 0.592 120.564 120.300 -0.547 0.000 2.499 213 Y HA 0.305 4.855 4.550 -0.000 0.000 0.347 213 Y C -1.883 173.773 175.900 -0.406 0.000 0.987 213 Y CA -2.079 55.789 58.100 -0.387 0.000 1.044 213 Y CB 1.222 39.675 38.460 -0.011 0.000 1.245 213 Y HN -0.139 nan 8.280 nan 0.000 0.461 214 P HA -0.207 nan 4.420 nan 0.000 0.217 214 P C 1.459 178.780 177.300 0.034 0.000 1.151 214 P CA 2.190 65.416 63.100 0.209 0.000 0.849 214 P CB 0.125 31.942 31.700 0.195 0.000 0.787 215 G N -2.254 106.475 108.800 -0.119 0.000 2.448 215 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 215 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 215 G C 0.319 175.008 174.900 -0.352 0.000 1.135 215 G CA 0.025 44.958 45.100 -0.279 0.000 0.784 215 G HN 0.213 nan 8.290 nan 0.000 0.543 216 F N 0.200 120.035 119.950 -0.192 0.000 2.375 216 F HA 0.544 5.070 4.527 -0.000 0.000 0.333 216 F C 0.620 176.159 175.800 -0.435 0.000 1.104 216 F CA -0.802 56.914 58.000 -0.473 0.000 1.149 216 F CB 1.843 40.278 39.000 -0.941 0.000 1.190 216 F HN 0.006 nan 8.300 nan 0.000 0.533 217 A N 4.524 127.212 122.820 -0.219 0.000 3.047 217 A HA 0.516 4.836 4.320 -0.000 0.000 0.337 217 A C -0.953 176.674 177.584 0.071 0.000 1.143 217 A CA -0.404 51.598 52.037 -0.058 0.000 0.905 217 A CB -0.739 18.237 19.000 -0.040 0.000 1.088 217 A HN 0.672 nan 8.150 nan 0.000 0.488 218 F N 0.771 120.853 119.950 0.219 0.000 2.377 218 F HA 0.562 5.089 4.527 -0.000 0.000 0.328 218 F C 0.647 176.516 175.800 0.115 0.000 1.094 218 F CA -0.681 57.403 58.000 0.140 0.000 1.093 218 F CB 1.900 40.911 39.000 0.018 0.000 1.214 218 F HN 0.329 nan 8.300 nan 0.000 0.518 219 V N -0.348 119.745 119.914 0.299 0.000 3.040 219 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 219 V C -0.964 175.174 176.094 0.074 0.000 1.115 219 V CA -0.989 61.431 62.300 0.200 0.000 0.998 219 V CB 1.316 33.272 31.823 0.221 0.000 1.042 219 V HN 1.003 nan 8.190 nan 0.000 0.433 220 A N 2.306 125.141 122.820 0.024 0.000 2.539 220 A HA 1.033 5.353 4.320 -0.000 0.000 0.296 220 A C -1.362 176.244 177.584 0.038 0.000 1.073 220 A CA -0.658 51.291 52.037 -0.147 0.000 0.700 220 A CB 1.991 20.697 19.000 -0.490 0.000 1.296 220 A HN 2.095 nan 8.150 nan 0.000 0.405 221 Y N -1.772 118.542 120.300 0.024 0.000 2.588 221 Y HA 0.774 5.324 4.550 -0.000 0.000 0.343 221 Y C -3.195 172.691 175.900 -0.024 0.000 1.065 221 Y CA -3.179 54.932 58.100 0.018 0.000 1.038 221 Y CB 0.636 39.120 38.460 0.039 0.000 1.297 221 Y HN 0.406 nan 8.280 nan 0.000 0.467 222 P HA 0.060 nan 4.420 nan 0.000 0.268 222 P C -0.906 176.436 177.300 0.070 0.000 1.205 222 P CA 0.083 63.169 63.100 -0.023 0.000 0.771 222 P CB 0.537 32.264 31.700 0.045 0.000 0.858 223 N N 3.505 122.167 118.700 -0.063 0.000 2.558 223 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 223 N C -0.255 175.241 175.510 -0.024 0.000 0.979 223 N CA -0.335 52.699 53.050 -0.027 0.000 0.931 223 N CB -0.039 38.373 38.487 -0.125 0.000 1.122 223 N HN 0.314 nan 8.380 nan 0.000 0.508 224 R N 0.201 120.707 120.500 0.009 0.000 3.797 224 R HA -0.241 4.099 4.340 -0.000 0.000 0.502 224 R C -0.929 175.378 176.300 0.011 0.000 0.241 224 R CA 0.835 56.916 56.100 -0.033 0.000 1.568 224 R CB -0.865 29.335 30.300 -0.167 0.000 1.016 224 R HN 0.602 nan 8.270 nan 0.000 0.558 225 D N -0.134 120.261 120.400 -0.008 0.000 2.339 225 D HA 0.252 4.892 4.640 -0.000 0.000 0.241 225 D C 0.053 176.432 176.300 0.132 0.000 1.183 225 D CA 0.262 54.285 54.000 0.039 0.000 0.859 225 D CB 1.186 41.984 40.800 -0.004 0.000 1.067 225 D HN 0.398 nan 8.370 nan 0.000 0.484 226 S N 1.398 117.203 115.700 0.176 0.000 2.503 226 S HA -0.087 4.383 4.470 -0.000 0.000 0.217 226 S C 2.034 176.858 174.600 0.373 0.000 0.999 226 S CA 0.690 59.063 58.200 0.289 0.000 0.914 226 S CB 0.087 63.411 63.200 0.206 0.000 0.782 226 S HN 0.768 nan 8.310 nan 0.000 0.520 227 T N 1.426 116.110 114.554 0.217 0.000 2.737 227 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 227 T C -0.931 173.935 174.700 0.276 0.000 1.040 227 T CA 1.313 63.563 62.100 0.250 0.000 1.142 227 T CB -1.953 66.867 68.868 -0.079 0.000 0.861 227 T HN 0.263 nan 8.240 nan 0.000 0.456 228 P HA -0.011 nan 4.420 nan 0.000 0.225 228 P C 0.570 177.755 177.300 -0.191 0.000 1.148 228 P CA 0.745 63.804 63.100 -0.069 0.000 0.779 228 P CB -0.370 31.216 31.700 -0.191 0.000 0.780 229 Y N -0.264 119.997 120.300 -0.065 0.000 2.571 229 Y HA -0.077 4.473 4.550 -0.000 0.000 0.294 229 Y C 2.331 178.178 175.900 -0.088 0.000 1.141 229 Y CA 0.963 58.928 58.100 -0.225 0.000 1.308 229 Y CB -0.567 37.680 38.460 -0.355 0.000 1.002 229 Y HN -0.060 nan 8.280 nan 0.000 0.551 230 K N 0.481 120.945 120.400 0.108 0.000 2.057 230 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 230 K C 1.376 177.983 176.600 0.012 0.000 1.049 230 K CA 1.936 58.245 56.287 0.036 0.000 0.931 230 K CB 0.167 32.635 32.500 -0.054 0.000 0.714 230 K HN 0.201 nan 8.250 nan 0.000 0.440 231 E N -0.297 119.891 120.200 -0.019 0.000 2.102 231 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 231 E C 1.910 178.470 176.600 -0.066 0.000 0.971 231 E CA 0.553 56.930 56.400 -0.038 0.000 0.821 231 E CB 0.012 29.682 29.700 -0.050 0.000 0.777 231 E HN 0.148 nan 8.360 nan 0.000 0.460 232 R N -0.456 119.940 120.500 -0.173 0.000 2.105 232 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 232 R C 0.937 177.223 176.300 -0.024 0.000 1.135 232 R CA 1.152 57.106 56.100 -0.244 0.000 0.967 232 R CB -0.020 29.889 30.300 -0.652 0.000 0.861 232 R HN 0.221 nan 8.270 nan 0.000 0.442 233 Y N 0.414 120.688 120.300 -0.044 0.000 2.457 233 Y HA 0.175 4.725 4.550 -0.000 0.000 0.263 233 Y C 0.135 176.016 175.900 -0.031 0.000 1.164 233 Y CA -0.278 57.789 58.100 -0.054 0.000 1.274 233 Y CB -0.012 38.370 38.460 -0.131 0.000 1.097 233 Y HN 0.098 nan 8.280 nan 0.000 0.523 234 Q N 0.686 120.567 119.800 0.136 0.000 2.460 234 Q HA -0.193 4.147 4.340 -0.000 0.000 0.311 234 Q C -0.271 175.842 176.000 0.189 0.000 1.396 234 Q CA 0.785 56.657 55.803 0.116 0.000 0.838 234 Q CB -1.986 26.818 28.738 0.110 0.000 1.140 234 Q HN 0.645 nan 8.270 nan 0.000 0.415 235 I N -3.646 117.010 120.570 0.143 0.000 2.956 235 I HA 0.282 4.452 4.170 -0.000 0.000 0.311 235 I C -1.843 174.309 176.117 0.059 0.000 1.436 235 I CA -2.199 59.197 61.300 0.159 0.000 0.872 235 I CB 0.711 38.803 38.000 0.153 0.000 2.099 235 I HN -0.122 nan 8.210 nan 0.000 0.624 236 P HA -0.183 nan 4.420 nan 0.000 0.226 236 P C 1.069 178.345 177.300 -0.041 0.000 1.153 236 P CA 1.343 64.419 63.100 -0.040 0.000 0.777 236 P CB 0.208 31.887 31.700 -0.036 0.000 0.794 237 E N 0.261 120.463 120.200 0.004 0.000 2.502 237 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 237 E C 0.503 177.124 176.600 0.035 0.000 1.062 237 E CA -0.100 56.310 56.400 0.017 0.000 0.867 237 E CB -0.460 29.262 29.700 0.037 0.000 0.888 237 E HN 0.047 nan 8.360 nan 0.000 0.510 238 A N 1.646 124.485 122.820 0.033 0.000 2.409 238 A HA 0.140 4.460 4.320 -0.000 0.000 0.267 238 A C 0.298 177.888 177.584 0.010 0.000 1.127 238 A CA -0.380 51.694 52.037 0.062 0.000 0.795 238 A CB 0.448 19.516 19.000 0.114 0.000 1.061 238 A HN -0.002 nan 8.150 nan 0.000 0.502 239 D N 0.966 121.409 120.400 0.072 0.000 2.240 239 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 239 D C -0.245 176.157 176.300 0.170 0.000 0.963 239 D CA 1.084 55.139 54.000 0.092 0.000 0.863 239 D CB 0.195 41.056 40.800 0.101 0.000 0.973 239 D HN 0.561 nan 8.370 nan 0.000 0.501 240 N N 0.669 119.484 118.700 0.191 0.000 2.399 240 N HA 0.388 5.128 4.740 -0.000 0.000 0.284 240 N C -0.679 175.000 175.510 0.281 0.000 1.025 240 N CA -0.252 52.949 53.050 0.253 0.000 0.885 240 N CB 2.667 41.273 38.487 0.199 0.000 1.339 240 N HN -0.035 nan 8.380 nan 0.000 0.487 241 I N 1.841 122.632 120.570 0.369 0.000 2.500 241 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 241 I C -0.933 175.379 176.117 0.325 0.000 1.063 241 I CA -0.843 60.695 61.300 0.397 0.000 1.062 241 I CB 2.044 40.315 38.000 0.453 0.000 1.223 241 I HN 0.005 nan 8.210 nan 0.000 0.435 242 V N 5.869 125.859 119.914 0.127 0.000 2.711 242 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 242 V C -0.412 175.471 176.094 -0.351 0.000 1.097 242 V CA -0.710 61.530 62.300 -0.100 0.000 0.906 242 V CB 2.440 34.097 31.823 -0.277 0.000 1.015 242 V HN 0.654 nan 8.190 nan 0.000 0.427 243 R N 2.226 122.524 120.500 -0.338 0.000 2.338 243 R HA 0.767 5.107 4.340 -0.000 0.000 0.317 243 R C 0.171 176.105 176.300 -0.610 0.000 0.968 243 R CA -0.309 55.510 56.100 -0.469 0.000 0.849 243 R CB 2.142 32.249 30.300 -0.321 0.000 1.128 243 R HN 0.946 nan 8.270 nan 0.000 0.448 244 G N 0.606 108.814 108.800 -0.987 0.000 2.733 244 G HA2 0.483 4.443 3.960 -0.000 0.000 0.288 244 G HA3 0.483 4.443 3.960 -0.000 0.000 0.288 244 G C -1.078 173.471 174.900 -0.585 0.000 1.373 244 G CA -0.327 44.265 45.100 -0.847 0.000 0.895 244 G HN 0.348 nan 8.290 nan 0.000 0.479 245 T N 0.511 114.754 114.554 -0.519 0.000 2.856 245 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 245 T C -0.286 174.038 174.700 -0.626 0.000 1.008 245 T CA -0.212 61.543 62.100 -0.575 0.000 0.997 245 T CB 1.257 69.735 68.868 -0.649 0.000 0.992 245 T HN 0.315 nan 8.240 nan 0.000 0.454 246 L N 3.330 124.248 121.223 -0.510 0.000 2.325 246 L HA 0.715 5.055 4.340 -0.000 0.000 0.278 246 L C 0.414 177.043 176.870 -0.401 0.000 1.023 246 L CA -0.989 53.560 54.840 -0.484 0.000 0.811 246 L CB 1.059 42.702 42.059 -0.693 0.000 1.249 246 L HN 0.345 nan 8.230 nan 0.000 0.431 247 R N 1.235 121.588 120.500 -0.244 0.000 2.846 247 R HA 0.495 4.835 4.340 -0.000 0.000 0.263 247 R C -1.345 174.949 176.300 -0.009 0.000 1.080 247 R CA -0.926 55.020 56.100 -0.257 0.000 0.961 247 R CB 1.725 31.881 30.300 -0.240 0.000 1.231 247 R HN 0.388 nan 8.270 nan 0.000 0.465 248 Y N 1.260 121.621 120.300 0.102 0.000 2.403 248 Y HA 0.137 4.687 4.550 -0.000 0.000 0.323 248 Y C 0.966 176.967 175.900 0.168 0.000 1.226 248 Y CA -0.892 57.291 58.100 0.139 0.000 1.235 248 Y CB 1.170 39.682 38.460 0.087 0.000 1.248 248 Y HN 0.399 nan 8.280 nan 0.000 0.489 249 Q N 0.969 120.963 119.800 0.324 0.000 2.348 249 Q HA 0.099 4.439 4.340 -0.000 0.000 0.331 249 Q C 0.868 177.004 176.000 0.227 0.000 1.099 249 Q CA 0.904 56.842 55.803 0.225 0.000 1.021 249 Q CB 0.074 28.896 28.738 0.141 0.000 1.166 249 Q HN 1.011 nan 8.270 nan 0.000 0.393 250 G N 2.606 111.535 108.800 0.214 0.000 2.320 250 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.242 250 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.242 250 G C 0.206 175.255 174.900 0.248 0.000 1.033 250 G CA 0.315 45.538 45.100 0.205 0.000 0.620 250 G HN 0.753 nan 8.290 nan 0.000 0.517 251 F N 3.352 123.380 119.950 0.130 0.000 2.069 251 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 251 F C 0.747 176.602 175.800 0.092 0.000 1.113 251 F CA 2.760 60.810 58.000 0.083 0.000 1.214 251 F CB -0.614 38.431 39.000 0.074 0.000 0.978 251 F HN 0.259 nan 8.300 nan 0.000 0.474 252 P HA -0.202 nan 4.420 nan 0.000 0.217 252 P C 1.126 178.407 177.300 -0.031 0.000 1.150 252 P CA 1.790 64.933 63.100 0.071 0.000 0.832 252 P CB -0.164 31.641 31.700 0.174 0.000 0.787 253 Q N -0.950 118.871 119.800 0.034 0.000 2.124 253 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 253 Q C 2.139 178.118 176.000 -0.036 0.000 0.977 253 Q CA 1.352 57.150 55.803 -0.009 0.000 0.850 253 Q CB -1.132 27.629 28.738 0.039 0.000 0.901 253 Q HN 0.259 nan 8.270 nan 0.000 0.429 254 F N 0.242 120.095 119.950 -0.161 0.000 2.075 254 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 254 F C 1.627 177.265 175.800 -0.270 0.000 1.113 254 F CA 0.812 58.698 58.000 -0.191 0.000 1.218 254 F CB 0.071 38.943 39.000 -0.212 0.000 0.984 254 F HN 0.033 nan 8.300 nan 0.000 0.472 255 I N 0.807 121.340 120.570 -0.062 0.000 2.264 255 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 255 I C 2.250 178.298 176.117 -0.116 0.000 1.111 255 I CA 1.373 62.568 61.300 -0.175 0.000 1.382 255 I CB -1.469 36.279 38.000 -0.419 0.000 1.060 255 I HN 0.169 nan 8.210 nan 0.000 0.418 256 K N 1.481 121.800 120.400 -0.134 0.000 2.074 256 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 256 K C 2.006 178.520 176.600 -0.143 0.000 1.048 256 K CA 1.530 57.737 56.287 -0.135 0.000 0.926 256 K CB -0.549 31.863 32.500 -0.148 0.000 0.713 256 K HN 0.128 nan 8.250 nan 0.000 0.444 257 V N 0.672 120.469 119.914 -0.195 0.000 2.295 257 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 257 V C 2.218 178.274 176.094 -0.063 0.000 1.049 257 V CA 1.655 63.829 62.300 -0.209 0.000 1.024 257 V CB -0.501 31.146 31.823 -0.293 0.000 0.648 257 V HN 0.215 nan 8.190 nan 0.000 0.447 258 L N -0.379 120.825 121.223 -0.031 0.000 2.079 258 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 258 L C 2.357 179.303 176.870 0.126 0.000 1.081 258 L CA 1.592 56.481 54.840 0.080 0.000 0.752 258 L CB -0.982 41.109 42.059 0.053 0.000 0.896 258 L HN 0.150 nan 8.230 nan 0.000 0.433 259 V N -0.603 119.334 119.914 0.038 0.000 2.307 259 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 259 V C 2.130 178.241 176.094 0.028 0.000 1.045 259 V CA 1.692 64.010 62.300 0.031 0.000 1.024 259 V CB -0.565 31.249 31.823 -0.015 0.000 0.651 259 V HN 0.378 nan 8.190 nan 0.000 0.449 260 D N 0.570 120.969 120.400 -0.003 0.000 2.182 260 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 260 D C 1.820 178.138 176.300 0.029 0.000 0.986 260 D CA 1.719 55.715 54.000 -0.007 0.000 0.847 260 D CB -0.206 40.563 40.800 -0.052 0.000 0.942 260 D HN 0.654 nan 8.370 nan 0.000 0.467 261 I N -4.023 116.593 120.570 0.076 0.000 3.793 261 I HA 0.328 4.498 4.170 -0.000 0.000 0.315 261 I C 1.172 177.335 176.117 0.076 0.000 1.275 261 I CA 0.492 61.856 61.300 0.107 0.000 1.214 261 I CB 0.116 38.233 38.000 0.195 0.000 1.018 261 I HN 0.013 nan 8.210 nan 0.000 0.439 262 G N 1.203 110.044 108.800 0.068 0.000 2.157 262 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 262 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 262 G C 0.345 175.241 174.900 -0.007 0.000 0.982 262 G CA 0.200 45.308 45.100 0.012 0.000 0.650 262 G HN 0.459 nan 8.290 nan 0.000 0.527 263 F N 0.239 120.229 119.950 0.067 0.000 2.604 263 F HA 0.336 4.863 4.527 -0.000 0.000 0.298 263 F C 2.144 177.983 175.800 0.065 0.000 1.131 263 F CA 0.969 59.020 58.000 0.085 0.000 1.457 263 F CB 0.224 39.272 39.000 0.081 0.000 1.095 263 F HN 0.215 nan 8.300 nan 0.000 0.574 264 L N -0.841 120.494 121.223 0.187 0.000 2.928 264 L HA 0.182 4.522 4.340 -0.000 0.000 0.246 264 L C 0.663 177.574 176.870 0.068 0.000 1.239 264 L CA -0.138 54.774 54.840 0.119 0.000 1.035 264 L CB -0.162 41.948 42.059 0.084 0.000 1.360 264 L HN -0.109 nan 8.230 nan 0.000 0.529 265 S N 0.426 116.157 115.700 0.051 0.000 2.525 265 S HA 0.163 4.633 4.470 -0.000 0.000 0.278 265 S C 0.443 175.047 174.600 0.006 0.000 1.234 265 S CA -0.629 57.582 58.200 0.018 0.000 1.058 265 S CB 0.984 64.184 63.200 0.000 0.000 0.983 265 S HN 0.432 nan 8.310 nan 0.000 0.495 266 D N 2.177 122.575 120.400 -0.005 0.000 2.463 266 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 266 D C 0.248 176.526 176.300 -0.036 0.000 1.174 266 D CA -0.315 53.673 54.000 -0.019 0.000 0.829 266 D CB -0.112 40.677 40.800 -0.018 0.000 0.993 266 D HN 0.652 nan 8.370 nan 0.000 0.497 267 E N 1.521 121.698 120.200 -0.038 0.000 2.324 267 E HA -0.013 4.337 4.350 -0.000 0.000 0.271 267 E C -0.317 176.235 176.600 -0.079 0.000 1.028 267 E CA -0.437 55.935 56.400 -0.046 0.000 0.890 267 E CB 0.563 30.243 29.700 -0.033 0.000 1.004 267 E HN 0.029 nan 8.360 nan 0.000 0.431 268 E N 3.896 124.048 120.200 -0.081 0.000 2.415 268 E HA -0.006 4.344 4.350 -0.000 0.000 0.260 268 E C -0.504 176.006 176.600 -0.150 0.000 1.016 268 E CA 0.397 56.729 56.400 -0.113 0.000 0.924 268 E CB 0.745 30.394 29.700 -0.085 0.000 0.961 268 E HN 0.463 nan 8.360 nan 0.000 0.459 269 Q N 3.600 123.240 119.800 -0.266 0.000 2.331 269 Q HA 0.245 4.585 4.340 -0.000 0.000 0.267 269 Q C -1.847 173.906 176.000 -0.411 0.000 1.006 269 Q CA -1.985 53.578 55.803 -0.400 0.000 0.818 269 Q CB 1.646 29.876 28.738 -0.847 0.000 1.276 269 Q HN 0.130 nan 8.270 nan 0.000 0.450 270 P HA -0.176 nan 4.420 nan 0.000 0.216 270 P C 1.058 178.300 177.300 -0.097 0.000 1.153 270 P CA 1.376 64.418 63.100 -0.098 0.000 0.858 270 P CB -0.079 31.627 31.700 0.010 0.000 0.789 271 F N -1.893 118.032 119.950 -0.042 0.000 2.546 271 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 271 F C 1.298 177.057 175.800 -0.068 0.000 1.120 271 F CA 0.738 58.708 58.000 -0.049 0.000 1.456 271 F CB -1.478 37.495 39.000 -0.044 0.000 1.088 271 F HN -0.183 nan 8.300 nan 0.000 0.572 272 L N 1.335 122.213 121.223 -0.575 0.000 2.629 272 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 272 L C 1.106 177.842 176.870 -0.223 0.000 1.151 272 L CA 0.124 54.721 54.840 -0.406 0.000 0.924 272 L CB -0.339 41.397 42.059 -0.539 0.000 1.137 272 L HN 0.235 nan 8.230 nan 0.000 0.457 273 K N -0.209 120.097 120.400 -0.158 0.000 2.414 273 K HA 0.243 4.563 4.320 -0.000 0.000 0.204 273 K C 0.057 176.614 176.600 -0.073 0.000 1.026 273 K CA -0.086 56.137 56.287 -0.106 0.000 1.108 273 K CB 0.982 33.428 32.500 -0.090 0.000 0.855 273 K HN 0.118 nan 8.250 nan 0.000 0.517 274 E N 1.165 121.327 120.200 -0.064 0.000 2.222 274 E HA 0.394 4.744 4.350 -0.000 0.000 0.267 274 E C -0.999 175.565 176.600 -0.060 0.000 0.884 274 E CA -0.598 55.777 56.400 -0.042 0.000 0.764 274 E CB 1.670 31.364 29.700 -0.009 0.000 1.169 274 E HN 0.228 nan 8.360 nan 0.000 0.413 275 A N 6.426 129.210 122.820 -0.061 0.000 3.046 275 A HA 0.169 4.489 4.320 -0.000 0.000 0.259 275 A C 0.518 178.059 177.584 -0.071 0.000 1.843 275 A CA -0.126 51.862 52.037 -0.081 0.000 1.451 275 A CB -1.467 17.496 19.000 -0.061 0.000 1.025 275 A HN 0.545 nan 8.150 nan 0.000 0.625 276 I N -2.479 118.045 120.570 -0.076 0.000 2.834 276 I HA 0.507 4.677 4.170 -0.000 0.000 0.305 276 I C -2.639 173.434 176.117 -0.073 0.000 1.008 276 I CA -2.868 58.404 61.300 -0.046 0.000 1.273 276 I CB 0.511 38.506 38.000 -0.008 0.000 1.432 276 I HN 0.030 nan 8.210 nan 0.000 0.557 277 P HA 0.003 nan 4.420 nan 0.000 0.268 277 P C -0.235 177.115 177.300 0.083 0.000 1.205 277 P CA 0.177 63.300 63.100 0.038 0.000 0.771 277 P CB 0.349 32.093 31.700 0.072 0.000 0.858 278 W N 2.570 123.919 121.300 0.082 0.000 2.325 278 W HA -0.237 4.423 4.660 -0.000 0.000 0.299 278 W C 2.088 178.696 176.519 0.147 0.000 1.215 278 W CA 1.181 58.594 57.345 0.114 0.000 1.244 278 W CB -0.334 29.178 29.460 0.086 0.000 1.140 278 W HN 0.425 nan 8.180 nan 0.000 0.523 279 K N 0.071 120.706 120.400 0.392 0.000 2.034 279 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 279 K C 1.663 178.396 176.600 0.222 0.000 1.051 279 K CA 2.189 58.651 56.287 0.292 0.000 0.931 279 K CB -0.523 32.087 32.500 0.184 0.000 0.715 279 K HN 0.304 nan 8.250 nan 0.000 0.446 280 E N 0.359 120.646 120.200 0.145 0.000 2.077 280 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 280 E C 2.152 178.782 176.600 0.051 0.000 0.989 280 E CA 0.979 57.414 56.400 0.059 0.000 0.800 280 E CB -0.166 29.546 29.700 0.020 0.000 0.746 280 E HN 0.353 nan 8.360 nan 0.000 0.452 281 A N 1.185 124.086 122.820 0.134 0.000 1.883 281 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 281 A C 2.426 180.174 177.584 0.273 0.000 1.186 281 A CA 2.071 54.227 52.037 0.198 0.000 0.624 281 A CB -1.000 18.033 19.000 0.055 0.000 0.822 281 A HN 0.183 nan 8.150 nan 0.000 0.444 282 T N -0.513 114.305 114.554 0.440 0.000 2.746 282 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 282 T C 2.078 176.903 174.700 0.208 0.000 1.039 282 T CA 1.487 63.857 62.100 0.450 0.000 1.142 282 T CB -0.263 68.984 68.868 0.631 0.000 0.866 282 T HN 0.626 nan 8.240 nan 0.000 0.444 283 Q N 0.653 120.536 119.800 0.138 0.000 2.061 283 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 283 Q C 2.117 178.077 176.000 -0.067 0.000 0.984 283 Q CA 1.355 57.176 55.803 0.031 0.000 0.846 283 Q CB 0.019 28.756 28.738 -0.003 0.000 0.902 283 Q HN 0.268 nan 8.270 nan 0.000 0.421 284 K N 0.351 120.635 120.400 -0.193 0.000 2.057 284 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 284 K C 2.162 178.655 176.600 -0.178 0.000 1.050 284 K CA 1.020 57.065 56.287 -0.404 0.000 0.935 284 K CB -0.379 31.380 32.500 -1.234 0.000 0.715 284 K HN 0.360 nan 8.250 nan 0.000 0.439 285 I N 0.776 121.317 120.570 -0.049 0.000 2.179 285 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 285 I C 2.201 178.264 176.117 -0.091 0.000 1.088 285 I CA 1.053 62.319 61.300 -0.057 0.000 1.357 285 I CB -0.268 37.529 38.000 -0.338 0.000 1.051 285 I HN -0.168 nan 8.210 nan 0.000 0.409 286 V N -0.078 119.805 119.914 -0.051 0.000 3.041 286 V HA -0.092 4.028 4.120 -0.000 0.000 0.260 286 V C 0.810 176.910 176.094 0.010 0.000 1.105 286 V CA 0.669 62.980 62.300 0.019 0.000 1.125 286 V CB -0.838 31.055 31.823 0.118 0.000 0.730 286 V HN 0.475 nan 8.190 nan 0.000 0.479 287 K N -0.524 119.866 120.400 -0.018 0.000 3.239 287 K HA -0.153 4.166 4.320 -0.000 0.000 0.270 287 K C 0.166 176.756 176.600 -0.017 0.000 1.083 287 K CA 0.306 56.576 56.287 -0.029 0.000 0.782 287 K CB -1.603 30.887 32.500 -0.018 0.000 1.290 287 K HN 0.541 nan 8.250 nan 0.000 0.474 288 A N 0.550 123.362 122.820 -0.013 0.000 2.271 288 A HA 0.491 4.811 4.320 -0.000 0.000 0.288 288 A C 1.289 178.859 177.584 -0.025 0.000 1.094 288 A CA 0.130 52.160 52.037 -0.010 0.000 0.828 288 A CB 0.631 19.631 19.000 0.000 0.000 1.091 288 A HN 0.486 nan 8.150 nan 0.000 0.493 289 S N -0.518 115.167 115.700 -0.024 0.000 2.562 289 S HA 0.264 4.734 4.470 -0.000 0.000 0.221 289 S C 0.598 175.181 174.600 -0.028 0.000 0.975 289 S CA 0.620 58.804 58.200 -0.027 0.000 0.918 289 S CB -0.391 62.796 63.200 -0.023 0.000 0.772 289 S HN 1.503 nan 8.310 nan 0.000 0.531 290 S N -0.987 114.697 115.700 -0.027 0.000 2.567 290 S HA 0.647 5.117 4.470 -0.000 0.000 0.270 290 S C -0.056 174.535 174.600 -0.016 0.000 1.152 290 S CA -0.154 58.032 58.200 -0.024 0.000 0.835 290 S CB 0.873 64.059 63.200 -0.025 0.000 1.115 290 S HN 0.443 nan 8.310 nan 0.000 0.459 291 A N 1.758 124.575 122.820 -0.004 0.000 2.259 291 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 291 A C 1.071 178.661 177.584 0.011 0.000 1.201 291 A CA 0.526 52.577 52.037 0.023 0.000 0.824 291 A CB -0.709 18.313 19.000 0.037 0.000 0.838 291 A HN 1.002 nan 8.150 nan 0.000 0.485 292 S N -0.225 115.463 115.700 -0.020 0.000 2.549 292 S HA 0.059 4.529 4.470 -0.000 0.000 0.283 292 S C 1.124 175.660 174.600 -0.107 0.000 1.320 292 S CA 0.222 58.395 58.200 -0.044 0.000 1.058 292 S CB 0.784 63.957 63.200 -0.045 0.000 0.882 292 S HN 0.597 nan 8.310 nan 0.000 0.498 293 E N 2.844 122.960 120.200 -0.139 0.000 2.085 293 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 293 E C 1.927 178.349 176.600 -0.297 0.000 0.994 293 E CA 1.649 57.864 56.400 -0.307 0.000 0.801 293 E CB -0.211 29.351 29.700 -0.229 0.000 0.743 293 E HN 0.884 nan 8.360 nan 0.000 0.453 294 Q N 0.021 119.719 119.800 -0.170 0.000 2.084 294 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 294 Q C 1.422 177.349 176.000 -0.122 0.000 0.978 294 Q CA 1.891 57.614 55.803 -0.134 0.000 0.844 294 Q CB 0.075 28.762 28.738 -0.085 0.000 0.898 294 Q HN 0.317 nan 8.270 nan 0.000 0.426 295 D N 0.284 120.622 120.400 -0.104 0.000 2.123 295 D HA -0.083 4.556 4.640 -0.000 0.000 0.200 295 D C 1.979 178.230 176.300 -0.082 0.000 0.976 295 D CA 0.897 54.851 54.000 -0.076 0.000 0.831 295 D CB -0.089 40.679 40.800 -0.053 0.000 0.974 295 D HN 0.353 nan 8.370 nan 0.000 0.469 296 I N 0.691 121.188 120.570 -0.123 0.000 2.179 296 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 296 I C 2.442 178.490 176.117 -0.115 0.000 1.088 296 I CA 0.695 61.933 61.300 -0.104 0.000 1.357 296 I CB -0.169 37.734 38.000 -0.161 0.000 1.051 296 I HN -0.127 nan 8.210 nan 0.000 0.409 297 V N -0.025 119.745 119.914 -0.241 0.000 2.407 297 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 297 V C 2.607 178.658 176.094 -0.072 0.000 1.055 297 V CA 2.156 64.356 62.300 -0.167 0.000 1.049 297 V CB -0.547 31.139 31.823 -0.229 0.000 0.662 297 V HN 0.469 nan 8.190 nan 0.000 0.455 298 S N -0.332 115.323 115.700 -0.074 0.000 2.356 298 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 298 S C 2.099 176.696 174.600 -0.006 0.000 1.032 298 S CA 2.423 60.598 58.200 -0.042 0.000 1.005 298 S CB -0.377 62.797 63.200 -0.044 0.000 0.867 298 S HN 0.696 nan 8.310 nan 0.000 0.449 299 T N 2.429 116.984 114.554 0.001 0.000 2.777 299 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 299 T C 1.756 176.494 174.700 0.063 0.000 1.040 299 T CA 1.463 63.580 62.100 0.027 0.000 1.141 299 T CB -0.369 68.515 68.868 0.026 0.000 0.868 299 T HN 0.392 nan 8.240 nan 0.000 0.444 300 I N 0.895 121.517 120.570 0.087 0.000 2.179 300 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 300 I C 2.480 178.716 176.117 0.197 0.000 1.088 300 I CA 1.037 62.427 61.300 0.150 0.000 1.357 300 I CB -0.485 37.632 38.000 0.195 0.000 1.051 300 I HN 0.085 nan 8.210 nan 0.000 0.409 301 V N 0.946 120.955 119.914 0.157 0.000 2.392 301 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 301 V C 2.570 178.769 176.094 0.176 0.000 1.059 301 V CA 2.254 64.667 62.300 0.187 0.000 1.051 301 V CB -0.799 31.019 31.823 -0.009 0.000 0.658 301 V HN 0.615 nan 8.190 nan 0.000 0.455 302 S N -0.329 115.429 115.700 0.097 0.000 2.461 302 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 302 S C 1.417 176.060 174.600 0.071 0.000 1.005 302 S CA 1.439 59.681 58.200 0.070 0.000 0.942 302 S CB -0.563 62.660 63.200 0.039 0.000 0.776 302 S HN 0.764 nan 8.310 nan 0.000 0.514 303 N N 0.681 119.430 118.700 0.081 0.000 2.220 303 N HA 0.443 5.183 4.740 -0.000 0.000 0.195 303 N C 0.123 175.651 175.510 0.031 0.000 1.123 303 N CA 0.201 53.283 53.050 0.052 0.000 0.874 303 N CB 0.745 39.261 38.487 0.048 0.000 0.995 303 N HN 0.462 nan 8.380 nan 0.000 0.498 304 A N 0.648 123.497 122.820 0.049 0.000 2.346 304 A HA 0.646 4.966 4.320 -0.000 0.000 0.313 304 A C -0.069 177.400 177.584 -0.191 0.000 1.140 304 A CA -0.494 51.472 52.037 -0.118 0.000 0.826 304 A CB 0.841 19.704 19.000 -0.228 0.000 1.332 304 A HN 0.086 nan 8.150 nan 0.000 0.457 305 T N -1.535 112.758 114.554 -0.435 0.000 2.855 305 T HA 0.766 5.116 4.350 -0.000 0.000 0.281 305 T C -0.978 173.340 174.700 -0.638 0.000 1.007 305 T CA -0.327 61.587 62.100 -0.310 0.000 1.009 305 T CB 0.556 69.325 68.868 -0.164 0.000 0.983 305 T HN 0.369 nan 8.240 nan 0.000 0.455 306 F N 0.452 120.395 119.950 -0.012 0.000 2.561 306 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 306 F C 1.217 177.015 175.800 -0.003 0.000 1.126 306 F CA -1.132 56.861 58.000 -0.013 0.000 0.918 306 F CB 2.107 41.095 39.000 -0.021 0.000 1.199 306 F HN 0.663 nan 8.300 nan 0.000 0.444 307 E N 0.935 121.229 120.200 0.156 0.000 2.265 307 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 307 E C 0.204 176.863 176.600 0.098 0.000 0.996 307 E CA 1.140 57.600 56.400 0.100 0.000 0.832 307 E CB 0.143 29.890 29.700 0.078 0.000 0.756 307 E HN 0.567 nan 8.360 nan 0.000 0.491 308 S N -2.270 113.502 115.700 0.119 0.000 2.627 308 S HA 0.073 4.543 4.470 -0.000 0.000 0.268 308 S C 0.770 175.392 174.600 0.037 0.000 1.130 308 S CA -0.285 57.955 58.200 0.067 0.000 0.819 308 S CB 1.000 64.228 63.200 0.047 0.000 1.100 308 S HN 0.035 nan 8.310 nan 0.000 0.465 309 T N -0.837 113.713 114.554 -0.007 0.000 2.833 309 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 309 T C 1.267 175.933 174.700 -0.057 0.000 1.054 309 T CA 1.570 63.635 62.100 -0.059 0.000 1.135 309 T CB -0.660 68.178 68.868 -0.051 0.000 0.869 309 T HN 0.613 nan 8.240 nan 0.000 0.466 310 E N 1.413 121.603 120.200 -0.017 0.000 2.051 310 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 310 E C 2.202 178.805 176.600 0.006 0.000 0.991 310 E CA 1.471 57.867 56.400 -0.007 0.000 0.799 310 E CB -0.476 29.229 29.700 0.009 0.000 0.748 310 E HN 0.635 nan 8.360 nan 0.000 0.449 311 E N 1.363 121.587 120.200 0.041 0.000 2.077 311 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 311 E C 2.130 178.791 176.600 0.102 0.000 0.989 311 E CA 1.417 57.875 56.400 0.097 0.000 0.800 311 E CB -0.108 29.683 29.700 0.153 0.000 0.746 311 E HN 0.281 nan 8.360 nan 0.000 0.452 312 Q N 0.225 120.001 119.800 -0.040 0.000 2.084 312 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 312 Q C 2.155 177.998 176.000 -0.262 0.000 0.978 312 Q CA 1.820 57.351 55.803 -0.453 0.000 0.844 312 Q CB -0.134 28.121 28.738 -0.804 0.000 0.898 312 Q HN 0.163 nan 8.270 nan 0.000 0.426 313 K N 0.273 120.584 120.400 -0.148 0.000 2.057 313 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 313 K C 2.275 178.854 176.600 -0.035 0.000 1.049 313 K CA 1.209 57.444 56.287 -0.087 0.000 0.931 313 K CB -0.146 32.319 32.500 -0.058 0.000 0.714 313 K HN 0.092 nan 8.250 nan 0.000 0.440 314 R N 0.780 121.275 120.500 -0.008 0.000 2.070 314 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 314 R C 2.272 178.586 176.300 0.023 0.000 1.137 314 R CA 1.817 57.931 56.100 0.024 0.000 0.945 314 R CB -0.337 29.993 30.300 0.050 0.000 0.845 314 R HN 0.236 nan 8.270 nan 0.000 0.430 315 I N 0.562 121.129 120.570 -0.006 0.000 2.286 315 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 315 I C 2.317 178.319 176.117 -0.192 0.000 1.115 315 I CA 0.887 62.076 61.300 -0.186 0.000 1.392 315 I CB -0.137 37.794 38.000 -0.115 0.000 1.065 315 I HN 0.057 nan 8.210 nan 0.000 0.418 316 V N 1.093 120.979 119.914 -0.047 0.000 2.343 316 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 316 V C 2.734 178.883 176.094 0.092 0.000 1.051 316 V CA 1.995 64.322 62.300 0.045 0.000 1.036 316 V CB -0.983 30.855 31.823 0.025 0.000 0.654 316 V HN 0.499 nan 8.190 nan 0.000 0.451 317 A N 0.462 123.319 122.820 0.062 0.000 1.933 317 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 317 A C 2.397 180.060 177.584 0.131 0.000 1.175 317 A CA 1.877 53.971 52.037 0.095 0.000 0.628 317 A CB -1.096 17.942 19.000 0.062 0.000 0.814 317 A HN 0.530 nan 8.150 nan 0.000 0.444 318 G N -0.208 108.673 108.800 0.136 0.000 2.402 318 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 318 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 318 G C 1.543 176.631 174.900 0.312 0.000 1.162 318 G CA 0.943 46.244 45.100 0.335 0.000 0.777 318 G HN 0.427 nan 8.290 nan 0.000 0.539 319 L N 0.099 121.317 121.223 -0.007 0.000 2.046 319 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 319 L C 2.806 179.366 176.870 -0.517 0.000 1.077 319 L CA 1.601 56.264 54.840 -0.295 0.000 0.747 319 L CB -0.322 41.470 42.059 -0.445 0.000 0.896 319 L HN 0.222 nan 8.230 nan 0.000 0.432 320 K N -0.462 119.746 120.400 -0.319 0.000 2.097 320 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 320 K C 2.106 178.654 176.600 -0.087 0.000 1.049 320 K CA 1.538 57.700 56.287 -0.208 0.000 0.933 320 K CB -0.288 32.316 32.500 0.172 0.000 0.717 320 K HN 0.301 nan 8.250 nan 0.000 0.442 321 W N 1.439 122.660 121.300 -0.131 0.000 2.363 321 W HA -0.158 4.502 4.660 -0.000 0.000 0.296 321 W C 1.194 177.626 176.519 -0.143 0.000 1.212 321 W CA 1.232 58.523 57.345 -0.089 0.000 1.260 321 W CB -0.162 29.275 29.460 -0.038 0.000 1.131 321 W HN 0.002 nan 8.180 nan 0.000 0.530 322 L N 0.783 121.847 121.223 -0.266 0.000 2.362 322 L HA 0.038 4.377 4.340 -0.000 0.000 0.219 322 L C 2.084 178.580 176.870 -0.624 0.000 1.134 322 L CA 1.218 55.729 54.840 -0.548 0.000 0.807 322 L CB -1.109 40.713 42.059 -0.395 0.000 0.927 322 L HN 0.373 nan 8.230 nan 0.000 0.447 323 G N 0.581 109.058 108.800 -0.538 0.000 2.141 323 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 323 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 323 G C 0.793 175.330 174.900 -0.605 0.000 0.982 323 G CA 0.340 45.171 45.100 -0.448 0.000 0.662 323 G HN 0.541 nan 8.290 nan 0.000 0.527 324 I N -2.924 117.105 120.570 -0.902 0.000 3.334 324 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 324 I C 1.652 177.719 176.117 -0.084 0.000 1.313 324 I CA 0.637 61.424 61.300 -0.854 0.000 1.396 324 I CB -0.346 37.060 38.000 -0.991 0.000 1.054 324 I HN 0.195 nan 8.210 nan 0.000 0.495 325 F N 1.142 121.066 119.950 -0.043 0.000 2.682 325 F HA 0.249 4.776 4.527 -0.000 0.000 0.308 325 F C 1.642 177.485 175.800 0.071 0.000 1.093 325 F CA -0.710 57.316 58.000 0.044 0.000 1.244 325 F CB 0.341 39.349 39.000 0.013 0.000 1.052 325 F HN 0.144 nan 8.300 nan 0.000 0.573 326 S N -0.645 115.190 115.700 0.226 0.000 2.671 326 S HA 0.151 4.621 4.470 -0.000 0.000 0.272 326 S C 0.681 175.407 174.600 0.209 0.000 1.174 326 S CA -0.636 57.672 58.200 0.180 0.000 1.004 326 S CB 0.980 64.245 63.200 0.108 0.000 1.077 326 S HN 0.063 nan 8.310 nan 0.000 0.553 327 D N -0.262 120.228 120.400 0.151 0.000 2.348 327 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 327 D C 0.365 176.744 176.300 0.132 0.000 0.998 327 D CA 0.306 54.383 54.000 0.128 0.000 0.873 327 D CB -0.043 40.807 40.800 0.085 0.000 0.925 327 D HN 0.533 nan 8.370 nan 0.000 0.524 328 K N 2.071 122.568 120.400 0.162 0.000 2.511 328 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 328 K C 0.022 176.714 176.600 0.155 0.000 1.008 328 K CA 0.225 56.608 56.287 0.160 0.000 1.050 328 K CB 0.544 33.158 32.500 0.190 0.000 0.889 328 K HN -0.179 nan 8.250 nan 0.000 0.484 329 K N 4.900 125.329 120.400 0.049 0.000 2.326 329 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 329 K C 0.585 177.084 176.600 -0.169 0.000 1.018 329 K CA -0.347 55.906 56.287 -0.056 0.000 0.962 329 K CB 0.426 32.901 32.500 -0.042 0.000 0.953 329 K HN 0.549 nan 8.250 nan 0.000 0.475 330 I N -1.391 118.924 120.570 -0.424 0.000 3.004 330 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 330 I C -0.142 175.811 176.117 -0.274 0.000 1.144 330 I CA -0.293 60.631 61.300 -0.626 0.000 1.353 330 I CB 0.886 38.306 38.000 -0.967 0.000 1.417 330 I HN 0.301 nan 8.210 nan 0.000 0.602 331 T N 5.052 119.494 114.554 -0.187 0.000 2.891 331 T HA 0.335 4.685 4.350 -0.000 0.000 0.315 331 T C -2.394 172.235 174.700 -0.119 0.000 1.054 331 T CA -0.950 61.093 62.100 -0.094 0.000 0.958 331 T CB 0.268 69.121 68.868 -0.024 0.000 1.008 331 T HN 0.492 nan 8.240 nan 0.000 0.521 332 P HA 0.148 nan 4.420 nan 0.000 0.258 332 P C 0.251 177.495 177.300 -0.094 0.000 1.187 332 P CA 0.057 63.082 63.100 -0.125 0.000 0.767 332 P CB 0.401 32.038 31.700 -0.105 0.000 0.770 333 R N 2.757 123.198 120.500 -0.098 0.000 2.616 333 R HA 0.273 4.613 4.340 -0.000 0.000 0.427 333 R C 1.348 177.594 176.300 -0.089 0.000 1.030 333 R CA 0.291 56.347 56.100 -0.073 0.000 1.133 333 R CB 0.353 30.627 30.300 -0.043 0.000 1.444 333 R HN 0.749 nan 8.270 nan 0.000 0.578 334 G N 1.821 110.544 108.800 -0.127 0.000 2.609 334 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.235 334 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.235 334 G C 0.054 174.841 174.900 -0.187 0.000 1.177 334 G CA 0.794 45.803 45.100 -0.152 0.000 0.707 334 G HN 0.549 nan 8.290 nan 0.000 0.513 335 N N -0.464 118.154 118.700 -0.135 0.000 2.312 335 N HA 0.782 5.522 4.740 -0.000 0.000 0.296 335 N C 1.009 176.477 175.510 -0.071 0.000 1.193 335 N CA 0.547 53.523 53.050 -0.122 0.000 0.773 335 N CB 1.304 39.746 38.487 -0.075 0.000 1.435 335 N HN 0.786 nan 8.380 nan 0.000 0.484 336 A N 0.766 123.555 122.820 -0.051 0.000 1.883 336 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 336 A C 1.845 179.523 177.584 0.157 0.000 1.186 336 A CA 1.427 53.488 52.037 0.040 0.000 0.624 336 A CB -1.176 17.805 19.000 -0.033 0.000 0.822 336 A HN 0.748 nan 8.150 nan 0.000 0.444 337 L N -0.496 120.790 121.223 0.105 0.000 1.989 337 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 337 L C 1.944 178.877 176.870 0.105 0.000 1.071 337 L CA 2.432 57.343 54.840 0.119 0.000 0.749 337 L CB -0.479 41.619 42.059 0.064 0.000 0.890 337 L HN 0.365 nan 8.230 nan 0.000 0.431 338 D N -1.057 119.374 120.400 0.053 0.000 2.178 338 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 338 D C 2.088 178.425 176.300 0.062 0.000 0.974 338 D CA 1.697 55.717 54.000 0.033 0.000 0.841 338 D CB -0.037 40.759 40.800 -0.007 0.000 0.953 338 D HN 0.418 nan 8.370 nan 0.000 0.478 339 T N 1.299 115.902 114.554 0.082 0.000 2.821 339 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 339 T C 1.913 176.789 174.700 0.293 0.000 1.046 339 T CA 0.350 62.509 62.100 0.099 0.000 1.139 339 T CB -0.145 68.731 68.868 0.013 0.000 0.871 339 T HN 0.037 nan 8.240 nan 0.000 0.454 340 L N 0.810 122.273 121.223 0.400 0.000 2.056 340 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 340 L C 2.624 179.642 176.870 0.246 0.000 1.078 340 L CA 1.389 56.494 54.840 0.442 0.000 0.749 340 L CB -1.081 41.208 42.059 0.383 0.000 0.901 340 L HN 0.338 nan 8.230 nan 0.000 0.433 341 C N -0.309 119.092 119.300 0.168 0.000 2.401 341 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 341 C C 3.024 178.057 174.990 0.071 0.000 1.233 341 C CA 0.923 59.994 59.018 0.090 0.000 1.753 341 C CB -1.409 26.344 27.740 0.021 0.000 2.029 341 C HN 0.710 nan 8.230 nan 0.000 0.478 342 A N -0.950 121.925 122.820 0.091 0.000 1.940 342 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 342 A C 2.286 179.937 177.584 0.112 0.000 1.176 342 A CA 2.657 54.738 52.037 0.073 0.000 0.631 342 A CB -1.131 17.909 19.000 0.065 0.000 0.814 342 A HN 0.628 nan 8.150 nan 0.000 0.446 343 T N 0.065 114.733 114.554 0.191 0.000 2.942 343 T HA 0.074 4.424 4.350 -0.000 0.000 0.265 343 T C 1.746 176.491 174.700 0.075 0.000 1.062 343 T CA 0.977 63.175 62.100 0.163 0.000 1.139 343 T CB -0.260 68.765 68.868 0.262 0.000 0.883 343 T HN 0.369 nan 8.240 nan 0.000 0.468 344 L N 0.742 122.038 121.223 0.123 0.000 2.056 344 L HA -0.070 4.269 4.340 -0.000 0.000 0.207 344 L C 2.573 179.657 176.870 0.356 0.000 1.078 344 L CA 1.432 56.404 54.840 0.220 0.000 0.749 344 L CB -0.578 41.687 42.059 0.343 0.000 0.901 344 L HN 0.306 nan 8.230 nan 0.000 0.433 345 E N -0.061 120.265 120.200 0.209 0.000 2.204 345 E HA -0.253 4.096 4.350 -0.000 0.000 0.195 345 E C 2.045 178.743 176.600 0.163 0.000 0.990 345 E CA 1.037 57.523 56.400 0.143 0.000 0.821 345 E CB 0.035 29.716 29.700 -0.032 0.000 0.750 345 E HN 0.451 nan 8.360 nan 0.000 0.477 346 E N 0.578 120.841 120.200 0.105 0.000 2.072 346 E HA -0.109 4.240 4.350 -0.000 0.000 0.190 346 E C 1.503 178.126 176.600 0.038 0.000 0.982 346 E CA 0.848 57.283 56.400 0.058 0.000 0.803 346 E CB 0.259 29.975 29.700 0.026 0.000 0.755 346 E HN 0.042 nan 8.360 nan 0.000 0.453 347 K N -0.733 119.668 120.400 0.002 0.000 2.361 347 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 347 K C 0.674 177.354 176.600 0.133 0.000 1.032 347 K CA 0.177 56.426 56.287 -0.062 0.000 1.048 347 K CB 0.508 32.721 32.500 -0.479 0.000 0.842 347 K HN 0.111 nan 8.250 nan 0.000 0.526 348 M N 1.051 120.756 119.600 0.176 0.000 2.869 348 M HA 0.169 4.649 4.480 -0.000 0.000 0.353 348 M C -0.467 175.854 176.300 0.035 0.000 1.224 348 M CA -0.298 55.048 55.300 0.078 0.000 0.917 348 M CB 1.016 33.563 32.600 -0.089 0.000 1.322 348 M HN -0.154 nan 8.290 nan 0.000 0.516 349 Q N 0.188 120.063 119.800 0.125 0.000 2.227 349 Q HA 0.467 4.807 4.340 -0.000 0.000 0.245 349 Q C -0.996 175.037 176.000 0.054 0.000 0.926 349 Q CA -0.059 55.851 55.803 0.178 0.000 0.895 349 Q CB 0.958 29.831 28.738 0.226 0.000 1.230 349 Q HN 0.263 nan 8.270 nan 0.000 0.450 350 F N 1.739 121.770 119.950 0.134 0.000 2.484 350 F HA 0.154 4.681 4.527 0.000 0.000 0.360 350 F C 0.840 176.699 175.800 0.099 0.000 1.101 350 F CA 0.376 58.431 58.000 0.091 0.000 1.251 350 F CB 0.701 39.753 39.000 0.086 0.000 1.132 350 F HN 0.455 nan 8.300 nan 0.000 0.570 351 E N 0.728 121.076 120.200 0.248 0.000 2.239 351 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 351 E C -0.792 175.904 176.600 0.160 0.000 1.016 351 E CA -1.245 55.258 56.400 0.173 0.000 0.882 351 E CB 0.751 30.523 29.700 0.120 0.000 1.190 351 E HN 0.386 nan 8.360 nan 0.000 0.415 352 E N 0.034 120.304 120.200 0.116 0.000 2.765 352 E HA -0.081 4.269 4.350 -0.000 0.000 0.256 352 E C 0.730 177.381 176.600 0.085 0.000 0.935 352 E CA 1.753 58.207 56.400 0.090 0.000 0.954 352 E CB -0.174 29.567 29.700 0.068 0.000 0.908 352 E HN 0.703 nan 8.360 nan 0.000 0.500 353 G N 3.449 112.293 108.800 0.074 0.000 2.205 353 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 353 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 353 G C 0.146 175.094 174.900 0.080 0.000 0.980 353 G CA 0.517 45.654 45.100 0.062 0.000 0.632 353 G HN 0.565 nan 8.290 nan 0.000 0.533 354 E N 0.135 120.411 120.200 0.127 0.000 2.312 354 E HA 0.656 5.006 4.350 -0.000 0.000 0.259 354 E C 0.650 177.330 176.600 0.133 0.000 1.122 354 E CA -0.378 56.133 56.400 0.185 0.000 0.922 354 E CB 0.645 30.535 29.700 0.315 0.000 1.109 354 E HN 0.704 nan 8.360 nan 0.000 0.442 355 R N -0.075 120.509 120.500 0.139 0.000 2.764 355 R HA 0.328 4.668 4.340 -0.000 0.000 0.270 355 R C -1.304 174.947 176.300 -0.081 0.000 1.014 355 R CA -0.968 55.104 56.100 -0.048 0.000 0.904 355 R CB 0.928 31.263 30.300 0.059 0.000 1.236 355 R HN 0.494 nan 8.270 nan 0.000 0.466 356 D N 1.128 121.335 120.400 -0.323 0.000 2.549 356 D HA 0.547 5.187 4.640 -0.000 0.000 0.270 356 D C -0.723 175.573 176.300 -0.008 0.000 1.181 356 D CA -0.668 53.225 54.000 -0.179 0.000 1.070 356 D CB 1.290 41.861 40.800 -0.381 0.000 1.154 356 D HN 0.380 nan 8.370 nan 0.000 0.602 357 L N -0.744 120.449 121.223 -0.050 0.000 2.482 357 L HA 0.503 4.843 4.340 -0.000 0.000 0.263 357 L C -1.887 174.857 176.870 -0.209 0.000 0.957 357 L CA -0.658 54.069 54.840 -0.188 0.000 0.836 357 L CB 2.142 44.073 42.059 -0.215 0.000 1.324 357 L HN 0.285 nan 8.230 nan 0.000 0.406 358 V N 5.511 125.279 119.914 -0.244 0.000 2.409 358 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 358 V C -0.332 175.586 176.094 -0.294 0.000 1.020 358 V CA -0.295 61.858 62.300 -0.245 0.000 0.848 358 V CB 1.562 33.267 31.823 -0.197 0.000 0.990 358 V HN 0.875 nan 8.190 nan 0.000 0.430 359 M N 7.107 126.482 119.600 -0.375 0.000 2.181 359 M HA 0.710 5.190 4.480 -0.000 0.000 0.323 359 M C -1.664 174.371 176.300 -0.441 0.000 1.004 359 M CA -0.524 54.512 55.300 -0.439 0.000 0.941 359 M CB 1.393 33.580 32.600 -0.688 0.000 1.579 359 M HN 0.543 nan 8.290 nan 0.000 0.427 360 L N 4.767 125.772 121.223 -0.363 0.000 2.406 360 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 360 L C -1.745 174.901 176.870 -0.374 0.000 0.980 360 L CA 0.126 54.736 54.840 -0.383 0.000 0.831 360 L CB 1.959 43.819 42.059 -0.333 0.000 1.253 360 L HN 0.843 nan 8.230 nan 0.000 0.406 361 Q N 3.894 123.441 119.800 -0.422 0.000 2.271 361 Q HA 0.405 4.744 4.340 -0.000 0.000 0.268 361 Q C -1.656 174.115 176.000 -0.381 0.000 1.021 361 Q CA -0.666 54.939 55.803 -0.329 0.000 0.802 361 Q CB 1.389 29.990 28.738 -0.227 0.000 1.282 361 Q HN 0.726 nan 8.270 nan 0.000 0.431 362 H N 2.612 121.581 119.070 -0.169 0.000 2.467 362 H HA 0.416 4.972 4.556 -0.000 0.000 0.331 362 H C -0.789 174.294 175.328 -0.409 0.000 1.120 362 H CA -0.351 55.464 56.048 -0.388 0.000 1.270 362 H CB 1.738 31.341 29.762 -0.266 0.000 1.466 362 H HN 0.421 nan 8.280 nan 0.000 0.504 363 K N 2.956 123.039 120.400 -0.528 0.000 2.471 363 K HA 0.348 4.668 4.320 -0.000 0.000 0.252 363 K C -1.663 174.662 176.600 -0.459 0.000 0.938 363 K CA -0.587 55.528 56.287 -0.288 0.000 0.796 363 K CB 1.033 33.475 32.500 -0.097 0.000 1.161 363 K HN 0.268 nan 8.250 nan 0.000 0.425 364 F N 2.213 122.206 119.950 0.073 0.000 2.493 364 F HA 0.327 4.854 4.527 -0.000 0.000 0.329 364 F C 0.126 175.978 175.800 0.087 0.000 1.126 364 F CA -0.977 57.086 58.000 0.105 0.000 0.937 364 F CB 1.667 40.737 39.000 0.118 0.000 1.146 364 F HN 0.224 nan 8.300 nan 0.000 0.442 365 E N 4.526 124.876 120.200 0.250 0.000 2.081 365 E HA 0.435 4.785 4.350 -0.000 0.000 0.281 365 E C -0.384 176.322 176.600 0.178 0.000 0.986 365 E CA -0.131 56.374 56.400 0.174 0.000 0.796 365 E CB 1.568 31.347 29.700 0.132 0.000 1.085 365 E HN 0.540 nan 8.360 nan 0.000 0.398 366 I N 1.367 122.025 120.570 0.146 0.000 2.562 366 I HA 0.242 4.412 4.170 -0.000 0.000 0.301 366 I C 0.477 176.645 176.117 0.086 0.000 1.003 366 I CA -0.719 60.651 61.300 0.115 0.000 1.127 366 I CB 1.718 39.769 38.000 0.085 0.000 1.304 366 I HN 0.292 nan 8.210 nan 0.000 0.446 367 E N 5.849 126.097 120.200 0.079 0.000 2.149 367 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 367 E C -0.911 175.721 176.600 0.053 0.000 0.888 367 E CA -0.705 55.733 56.400 0.062 0.000 0.742 367 E CB 0.730 30.467 29.700 0.062 0.000 1.164 367 E HN 0.517 nan 8.360 nan 0.000 0.422 368 N N 3.183 121.908 118.700 0.043 0.000 2.340 368 N HA -0.057 4.683 4.740 -0.000 0.000 0.236 368 N C 0.878 176.405 175.510 0.030 0.000 1.296 368 N CA 0.069 53.139 53.050 0.034 0.000 0.896 368 N CB 0.744 39.247 38.487 0.027 0.000 1.127 368 N HN 0.553 nan 8.380 nan 0.000 0.442 369 K N 0.555 120.970 120.400 0.024 0.000 2.074 369 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 369 K C 0.383 176.993 176.600 0.016 0.000 1.048 369 K CA 1.732 58.030 56.287 0.019 0.000 0.926 369 K CB -0.088 32.421 32.500 0.014 0.000 0.713 369 K HN 0.590 nan 8.250 nan 0.000 0.444 370 D N -1.162 119.247 120.400 0.016 0.000 2.332 370 D HA 0.042 4.681 4.640 -0.000 0.000 0.244 370 D C 0.970 177.281 176.300 0.017 0.000 1.136 370 D CA 0.740 54.749 54.000 0.015 0.000 0.884 370 D CB -0.064 40.744 40.800 0.013 0.000 0.906 370 D HN 0.452 nan 8.370 nan 0.000 0.520 371 G N -0.529 108.284 108.800 0.020 0.000 2.212 371 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.266 371 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.266 371 G C 0.484 175.399 174.900 0.026 0.000 0.978 371 G CA 0.494 45.607 45.100 0.023 0.000 0.632 371 G HN 0.684 nan 8.290 nan 0.000 0.537 372 S N -0.218 115.497 115.700 0.025 0.000 2.589 372 S HA 0.667 5.137 4.470 -0.000 0.000 0.265 372 S C 0.670 175.290 174.600 0.034 0.000 1.342 372 S CA 0.191 58.407 58.200 0.027 0.000 1.005 372 S CB 0.544 63.759 63.200 0.024 0.000 0.909 372 S HN 0.544 nan 8.310 nan 0.000 0.555 373 R N 1.198 121.720 120.500 0.036 0.000 2.750 373 R HA 0.535 4.875 4.340 -0.000 0.000 0.281 373 R C -1.075 175.253 176.300 0.047 0.000 0.972 373 R CA -0.721 55.406 56.100 0.045 0.000 0.912 373 R CB 1.878 32.206 30.300 0.046 0.000 1.187 373 R HN 0.874 nan 8.270 nan 0.000 0.464 374 E N 0.292 120.527 120.200 0.058 0.000 2.423 374 E HA 0.383 4.733 4.350 -0.000 0.000 0.280 374 E C -1.473 175.177 176.600 0.084 0.000 1.030 374 E CA -0.938 55.499 56.400 0.062 0.000 0.812 374 E CB 2.061 31.793 29.700 0.053 0.000 1.313 374 E HN 0.278 nan 8.360 nan 0.000 0.456 375 T N 1.463 116.070 114.554 0.089 0.000 2.792 375 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 375 T C -0.635 174.146 174.700 0.135 0.000 0.990 375 T CA -0.852 61.318 62.100 0.116 0.000 0.960 375 T CB 0.821 69.746 68.868 0.094 0.000 0.939 375 T HN 0.245 nan 8.240 nan 0.000 0.439 376 R N 1.965 122.587 120.500 0.204 0.000 2.637 376 R HA 0.718 5.058 4.340 -0.000 0.000 0.291 376 R C -0.292 176.208 176.300 0.334 0.000 0.963 376 R CA -0.781 55.459 56.100 0.233 0.000 0.901 376 R CB 2.004 32.416 30.300 0.188 0.000 1.160 376 R HN 0.788 nan 8.270 nan 0.000 0.457 377 T N -2.253 112.456 114.554 0.258 0.000 2.876 377 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 377 T C -0.461 174.392 174.700 0.256 0.000 1.014 377 T CA -0.751 61.487 62.100 0.231 0.000 0.986 377 T CB 2.003 70.947 68.868 0.128 0.000 1.021 377 T HN 0.315 nan 8.240 nan 0.000 0.458 378 S N 1.408 117.280 115.700 0.286 0.000 2.596 378 S HA 0.700 5.170 4.470 -0.000 0.000 0.318 378 S C -0.839 173.834 174.600 0.121 0.000 1.097 378 S CA -0.552 57.812 58.200 0.273 0.000 1.080 378 S CB 0.537 64.043 63.200 0.509 0.000 0.991 378 S HN 0.829 nan 8.310 nan 0.000 0.471 379 S N 3.473 119.201 115.700 0.047 0.000 2.568 379 S HA 0.784 5.254 4.470 -0.000 0.000 0.293 379 S C -1.574 172.991 174.600 -0.059 0.000 1.089 379 S CA -0.678 57.511 58.200 -0.019 0.000 0.945 379 S CB 1.677 64.914 63.200 0.062 0.000 1.077 379 S HN 0.702 nan 8.310 nan 0.000 0.485 380 L N 1.989 123.154 121.223 -0.098 0.000 2.482 380 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 380 L C -1.525 175.289 176.870 -0.093 0.000 0.967 380 L CA -0.339 54.440 54.840 -0.103 0.000 0.851 380 L CB 1.197 43.163 42.059 -0.156 0.000 1.242 380 L HN 0.873 nan 8.230 nan 0.000 0.404 381 C N 4.948 124.232 119.300 -0.027 0.000 2.407 381 C HA 0.779 5.239 4.460 -0.000 0.000 0.328 381 C C -0.651 174.315 174.990 -0.041 0.000 1.137 381 C CA -0.199 58.801 59.018 -0.031 0.000 1.390 381 C CB 0.153 27.981 27.740 0.146 0.000 1.989 381 C HN 0.989 nan 8.230 nan 0.000 0.432 382 E N 4.145 124.270 120.200 -0.126 0.000 2.272 382 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 382 E C -1.660 174.858 176.600 -0.137 0.000 0.877 382 E CA -0.450 55.913 56.400 -0.062 0.000 0.755 382 E CB 1.338 31.027 29.700 -0.018 0.000 1.192 382 E HN 0.704 nan 8.360 nan 0.000 0.422 383 Y N 1.124 121.448 120.300 0.039 0.000 2.320 383 Y HA 0.501 5.051 4.550 -0.000 0.000 0.324 383 Y C 1.056 176.956 175.900 0.000 0.000 1.190 383 Y CA 0.026 58.144 58.100 0.031 0.000 1.215 383 Y CB 1.757 40.248 38.460 0.051 0.000 1.221 383 Y HN 0.613 nan 8.280 nan 0.000 0.486 384 G N 0.479 109.347 108.800 0.115 0.000 2.547 384 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 384 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 384 G C -0.798 174.128 174.900 0.044 0.000 1.211 384 G CA -0.629 44.494 45.100 0.038 0.000 0.950 384 G HN 0.834 nan 8.290 nan 0.000 0.504 385 A N 0.574 123.409 122.820 0.024 0.000 2.388 385 A HA 0.612 4.932 4.320 -0.000 0.000 0.257 385 A C -2.100 175.482 177.584 -0.003 0.000 1.095 385 A CA -0.997 51.047 52.037 0.010 0.000 0.791 385 A CB 0.109 19.105 19.000 -0.005 0.000 1.029 385 A HN 0.455 nan 8.150 nan 0.000 0.489 386 P HA 0.041 nan 4.420 nan 0.000 0.266 386 P C -0.194 177.118 177.300 0.020 0.000 1.195 386 P CA -0.095 63.013 63.100 0.013 0.000 0.768 386 P CB 0.250 31.959 31.700 0.016 0.000 0.838 387 I N 2.581 123.174 120.570 0.038 0.000 2.741 387 I HA 0.041 4.211 4.170 -0.000 0.000 0.288 387 I C 1.775 177.925 176.117 0.055 0.000 1.192 387 I CA 1.464 62.800 61.300 0.061 0.000 1.426 387 I CB -0.943 37.123 38.000 0.111 0.000 1.367 387 I HN 0.823 nan 8.210 nan 0.000 0.563 388 G N 4.616 113.445 108.800 0.049 0.000 2.213 388 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 388 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 388 G C 0.868 175.783 174.900 0.024 0.000 0.992 388 G CA 0.448 45.571 45.100 0.039 0.000 0.632 388 G HN 0.665 nan 8.290 nan 0.000 0.511 389 S N -0.053 115.657 115.700 0.018 0.000 2.528 389 S HA 0.420 4.890 4.470 -0.000 0.000 0.219 389 S C 2.297 176.893 174.600 -0.007 0.000 0.985 389 S CA 1.540 59.741 58.200 0.002 0.000 0.914 389 S CB 0.342 63.539 63.200 -0.005 0.000 0.776 389 S HN 2.371 nan 8.310 nan 0.000 0.526 390 G N 0.545 109.348 108.800 0.004 0.000 2.179 390 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.260 390 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.260 390 G C 0.457 175.334 174.900 -0.037 0.000 0.977 390 G CA -0.011 45.088 45.100 -0.001 0.000 0.641 390 G HN 1.082 nan 8.290 nan 0.000 0.533 391 G N -1.009 107.759 108.800 -0.053 0.000 2.580 391 G HA2 0.567 4.527 3.960 -0.000 0.000 0.278 391 G HA3 0.567 4.527 3.960 -0.000 0.000 0.278 391 G C -0.159 174.737 174.900 -0.006 0.000 1.212 391 G CA -0.702 44.320 45.100 -0.131 0.000 0.939 391 G HN 0.230 nan 8.290 nan 0.000 0.513 392 Y N -0.024 120.281 120.300 0.010 0.000 2.304 392 Y HA 0.383 4.933 4.550 -0.000 0.000 0.327 392 Y C 1.339 177.228 175.900 -0.019 0.000 1.209 392 Y CA -1.395 56.706 58.100 0.003 0.000 1.299 392 Y CB 0.878 39.338 38.460 0.001 0.000 1.249 392 Y HN 0.555 nan 8.280 nan 0.000 0.519 393 S N 0.428 116.211 115.700 0.138 0.000 2.614 393 S HA 0.465 4.935 4.470 -0.000 0.000 0.265 393 S C 1.180 175.790 174.600 0.017 0.000 1.303 393 S CA -0.359 57.839 58.200 -0.005 0.000 1.000 393 S CB 1.223 64.369 63.200 -0.090 0.000 0.935 393 S HN 0.835 nan 8.310 nan 0.000 0.551 394 A N 1.483 124.284 122.820 -0.031 0.000 1.902 394 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 394 A C 2.098 179.647 177.584 -0.059 0.000 1.181 394 A CA 1.988 54.007 52.037 -0.031 0.000 0.623 394 A CB -0.976 17.985 19.000 -0.064 0.000 0.818 394 A HN 0.902 nan 8.150 nan 0.000 0.443 395 M N 0.368 119.924 119.600 -0.074 0.000 2.067 395 M HA -0.053 4.427 4.480 -0.000 0.000 0.260 395 M C 2.190 178.447 176.300 -0.071 0.000 1.069 395 M CA 1.911 57.162 55.300 -0.082 0.000 1.117 395 M CB -0.813 31.766 32.600 -0.035 0.000 1.334 395 M HN 0.371 nan 8.290 nan 0.000 0.407 396 A N -0.060 122.739 122.820 -0.035 0.000 1.883 396 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 396 A C 2.293 179.769 177.584 -0.181 0.000 1.186 396 A CA 2.317 54.312 52.037 -0.069 0.000 0.624 396 A CB -0.959 18.019 19.000 -0.037 0.000 0.822 396 A HN 0.650 nan 8.150 nan 0.000 0.444 397 K N -0.275 120.043 120.400 -0.138 0.000 2.002 397 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 397 K C 1.719 178.234 176.600 -0.141 0.000 1.048 397 K CA 1.610 57.814 56.287 -0.138 0.000 0.930 397 K CB -0.344 32.199 32.500 0.072 0.000 0.714 397 K HN 0.458 nan 8.250 nan 0.000 0.438 398 L N 0.787 121.945 121.223 -0.108 0.000 2.551 398 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 398 L C 1.868 178.654 176.870 -0.140 0.000 1.153 398 L CA 0.071 54.842 54.840 -0.115 0.000 0.851 398 L CB 0.156 42.149 42.059 -0.111 0.000 0.959 398 L HN 0.079 nan 8.230 nan 0.000 0.451 399 V N -1.050 118.773 119.914 -0.151 0.000 2.743 399 V HA 0.119 4.238 4.120 -0.000 0.000 0.237 399 V C 2.455 178.459 176.094 -0.149 0.000 1.113 399 V CA 1.263 63.474 62.300 -0.148 0.000 1.141 399 V CB -0.457 31.285 31.823 -0.134 0.000 0.873 399 V HN 0.379 nan 8.190 nan 0.000 0.486 400 G N 0.245 108.942 108.800 -0.172 0.000 2.422 400 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 400 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 400 G C 1.611 176.370 174.900 -0.235 0.000 1.146 400 G CA 1.425 46.407 45.100 -0.197 0.000 0.769 400 G HN 0.325 nan 8.290 nan 0.000 0.547 401 V N 1.717 121.460 119.914 -0.286 0.000 2.323 401 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 401 V C 0.281 176.188 176.094 -0.312 0.000 1.041 401 V CA 1.948 64.020 62.300 -0.381 0.000 1.025 401 V CB -0.918 30.599 31.823 -0.510 0.000 0.656 401 V HN 0.254 nan 8.190 nan 0.000 0.451 402 P HA -0.152 nan 4.420 nan 0.000 0.216 402 P C 1.999 179.207 177.300 -0.154 0.000 1.150 402 P CA 1.511 64.515 63.100 -0.160 0.000 0.837 402 P CB -0.184 31.453 31.700 -0.105 0.000 0.786 403 C N -0.268 118.945 119.300 -0.145 0.000 2.432 403 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 403 C C 2.796 177.710 174.990 -0.128 0.000 1.249 403 C CA 1.551 60.499 59.018 -0.117 0.000 1.725 403 C CB -1.671 26.009 27.740 -0.100 0.000 2.028 403 C HN 0.206 nan 8.230 nan 0.000 0.477 404 A N -0.096 122.630 122.820 -0.156 0.000 1.933 404 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 404 A C 2.332 179.805 177.584 -0.185 0.000 1.175 404 A CA 2.198 54.148 52.037 -0.144 0.000 0.628 404 A CB -0.817 18.095 19.000 -0.148 0.000 0.814 404 A HN 0.494 nan 8.150 nan 0.000 0.444 405 V N -0.169 119.589 119.914 -0.259 0.000 2.343 405 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 405 V C 3.038 178.815 176.094 -0.528 0.000 1.051 405 V CA 1.872 63.912 62.300 -0.434 0.000 1.036 405 V CB -1.206 30.363 31.823 -0.423 0.000 0.654 405 V HN 0.610 nan 8.190 nan 0.000 0.451 406 A N -0.280 122.377 122.820 -0.271 0.000 1.902 406 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 406 A C 2.409 179.961 177.584 -0.054 0.000 1.181 406 A CA 1.993 53.964 52.037 -0.111 0.000 0.623 406 A CB -0.666 18.303 19.000 -0.050 0.000 0.818 406 A HN 0.321 nan 8.150 nan 0.000 0.443 407 V N 0.202 120.072 119.914 -0.075 0.000 2.295 407 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 407 V C 2.473 178.564 176.094 -0.005 0.000 1.049 407 V CA 2.461 64.744 62.300 -0.028 0.000 1.024 407 V CB -0.665 31.138 31.823 -0.032 0.000 0.648 407 V HN 0.571 nan 8.190 nan 0.000 0.447 408 K N -0.826 119.544 120.400 -0.050 0.000 2.097 408 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 408 K C 2.070 178.764 176.600 0.157 0.000 1.049 408 K CA 1.471 57.762 56.287 0.007 0.000 0.933 408 K CB -0.282 32.182 32.500 -0.060 0.000 0.717 408 K HN 0.315 nan 8.250 nan 0.000 0.442 409 F N 0.582 120.527 119.950 -0.008 0.000 2.186 409 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 409 F C 2.228 177.998 175.800 -0.051 0.000 1.090 409 F CA 0.442 58.429 58.000 -0.022 0.000 1.307 409 F CB -0.819 38.169 39.000 -0.020 0.000 1.019 409 F HN -0.238 nan 8.300 nan 0.000 0.489 410 V N -0.028 119.960 119.914 0.123 0.000 2.453 410 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 410 V C 2.470 178.528 176.094 -0.060 0.000 1.048 410 V CA 1.183 63.460 62.300 -0.038 0.000 1.049 410 V CB -0.644 31.130 31.823 -0.082 0.000 0.672 410 V HN 0.240 nan 8.190 nan 0.000 0.457 411 L N 1.032 122.274 121.223 0.032 0.000 2.093 411 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 411 L C 2.075 178.980 176.870 0.057 0.000 1.085 411 L CA 1.831 56.708 54.840 0.061 0.000 0.755 411 L CB -0.623 41.480 42.059 0.073 0.000 0.904 411 L HN 0.561 nan 8.230 nan 0.000 0.435 412 D N -1.125 119.318 120.400 0.072 0.000 2.328 412 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 412 D C 1.386 177.697 176.300 0.020 0.000 1.072 412 D CA 0.654 54.688 54.000 0.057 0.000 0.850 412 D CB 0.413 41.263 40.800 0.084 0.000 0.922 412 D HN 0.251 nan 8.370 nan 0.000 0.516 413 G N -0.494 108.305 108.800 -0.003 0.000 2.199 413 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 413 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 413 G C 1.280 176.136 174.900 -0.074 0.000 0.982 413 G CA 0.599 45.675 45.100 -0.039 0.000 0.632 413 G HN 0.346 nan 8.290 nan 0.000 0.529 414 T N 0.374 114.868 114.554 -0.100 0.000 2.759 414 T HA 0.062 4.412 4.350 -0.000 0.000 0.269 414 T C 1.237 175.823 174.700 -0.191 0.000 1.042 414 T CA 1.329 63.278 62.100 -0.251 0.000 1.140 414 T CB 0.034 68.522 68.868 -0.633 0.000 0.864 414 T HN 0.485 nan 8.240 nan 0.000 0.455 415 I N 1.758 122.277 120.570 -0.085 0.000 2.359 415 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 415 I C 0.613 176.683 176.117 -0.078 0.000 1.018 415 I CA -0.324 60.944 61.300 -0.053 0.000 1.173 415 I CB 1.641 39.651 38.000 0.017 0.000 1.326 415 I HN 0.104 nan 8.210 nan 0.000 0.462 416 S N 1.427 117.083 115.700 -0.073 0.000 2.632 416 S HA 0.194 4.663 4.470 -0.000 0.000 0.237 416 S C 0.288 174.860 174.600 -0.047 0.000 1.037 416 S CA -0.548 57.610 58.200 -0.070 0.000 1.009 416 S CB 0.043 63.211 63.200 -0.054 0.000 0.974 416 S HN 0.455 nan 8.310 nan 0.000 0.544 417 D N 3.235 123.611 120.400 -0.039 0.000 2.443 417 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 417 D C 0.319 176.612 176.300 -0.012 0.000 1.136 417 D CA 0.340 54.327 54.000 -0.022 0.000 0.879 417 D CB 0.519 41.306 40.800 -0.022 0.000 1.195 417 D HN 0.098 nan 8.370 nan 0.000 0.443 418 R N 0.815 121.318 120.500 0.005 0.000 2.596 418 R HA 0.783 5.123 4.340 -0.000 0.000 0.267 418 R C 0.865 177.177 176.300 0.021 0.000 1.026 418 R CA -0.705 55.411 56.100 0.026 0.000 1.087 418 R CB 0.711 31.035 30.300 0.040 0.000 1.132 418 R HN 0.678 nan 8.270 nan 0.000 0.531 419 G N -0.639 108.181 108.800 0.033 0.000 2.526 419 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.250 419 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.250 419 G C -1.346 173.566 174.900 0.021 0.000 1.289 419 G CA -0.599 44.515 45.100 0.023 0.000 0.947 419 G HN 0.384 nan 8.290 nan 0.000 0.517 420 V N 1.645 121.567 119.914 0.013 0.000 2.368 420 V HA 0.577 4.697 4.120 -0.000 0.000 0.266 420 V C 0.843 176.936 176.094 -0.002 0.000 1.045 420 V CA -0.047 62.258 62.300 0.010 0.000 0.899 420 V CB 0.248 32.079 31.823 0.013 0.000 1.006 420 V HN 0.664 nan 8.190 nan 0.000 0.470 421 L N 4.049 125.269 121.223 -0.005 0.000 2.271 421 L HA 1.062 5.402 4.340 -0.000 0.000 0.265 421 L C 0.060 176.920 176.870 -0.016 0.000 1.013 421 L CA -0.818 54.014 54.840 -0.014 0.000 0.820 421 L CB 1.815 43.867 42.059 -0.012 0.000 1.352 421 L HN 0.629 nan 8.230 nan 0.000 0.443 422 A N -0.363 122.442 122.820 -0.025 0.000 2.609 422 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 422 A C -2.745 174.825 177.584 -0.023 0.000 1.096 422 A CA -1.287 50.735 52.037 -0.025 0.000 0.684 422 A CB 1.468 20.430 19.000 -0.063 0.000 1.282 422 A HN 0.461 nan 8.150 nan 0.000 0.412 423 P HA 0.204 nan 4.420 nan 0.000 0.241 423 P C -0.142 177.154 177.300 -0.007 0.000 1.760 423 P CA 0.381 63.497 63.100 0.027 0.000 1.081 423 P CB -0.071 31.690 31.700 0.102 0.000 1.975 424 M N -0.194 119.388 119.600 -0.030 0.000 2.412 424 M HA 0.206 4.686 4.480 -0.000 0.000 0.315 424 M C 0.028 176.317 176.300 -0.018 0.000 1.092 424 M CA 0.135 55.420 55.300 -0.026 0.000 0.974 424 M CB -0.264 32.302 32.600 -0.057 0.000 1.437 424 M HN 0.079 nan 8.290 nan 0.000 0.524 425 N N 0.271 118.957 118.700 -0.022 0.000 2.310 425 N HA 0.169 4.909 4.740 -0.000 0.000 0.292 425 N C 0.589 176.077 175.510 -0.037 0.000 1.049 425 N CA 0.244 53.276 53.050 -0.029 0.000 0.849 425 N CB 1.805 40.275 38.487 -0.030 0.000 1.532 425 N HN 0.054 nan 8.380 nan 0.000 0.479 426 S N 2.779 118.451 115.700 -0.046 0.000 2.440 426 S HA -0.176 4.293 4.470 -0.000 0.000 0.238 426 S C 1.609 176.177 174.600 -0.054 0.000 1.010 426 S CA 1.083 59.249 58.200 -0.057 0.000 0.972 426 S CB -0.077 63.087 63.200 -0.060 0.000 0.774 426 S HN 0.729 nan 8.310 nan 0.000 0.501 427 K N 1.676 122.045 120.400 -0.051 0.000 2.103 427 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 427 K C 2.041 178.598 176.600 -0.073 0.000 1.048 427 K CA 1.964 58.215 56.287 -0.060 0.000 0.930 427 K CB -0.347 32.121 32.500 -0.054 0.000 0.716 427 K HN 0.793 nan 8.250 nan 0.000 0.444 428 I N -3.891 116.648 120.570 -0.053 0.000 4.139 428 I HA 0.134 4.304 4.170 -0.000 0.000 0.320 428 I C 0.998 177.118 176.117 0.005 0.000 1.290 428 I CA -0.100 61.176 61.300 -0.040 0.000 1.253 428 I CB -0.057 37.938 38.000 -0.010 0.000 1.122 428 I HN -0.115 nan 8.210 nan 0.000 0.421 429 N N 2.233 120.926 118.700 -0.011 0.000 2.188 429 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 429 N C 1.356 176.848 175.510 -0.030 0.000 1.018 429 N CA 1.638 54.680 53.050 -0.014 0.000 0.858 429 N CB -0.276 38.182 38.487 -0.048 0.000 0.989 429 N HN 0.397 nan 8.380 nan 0.000 0.426 430 D N 0.042 120.415 120.400 -0.045 0.000 2.097 430 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 430 D C -0.659 175.644 176.300 0.005 0.000 0.984 430 D CA 1.102 55.075 54.000 -0.044 0.000 0.826 430 D CB -1.497 39.271 40.800 -0.054 0.000 0.973 430 D HN 0.262 nan 8.370 nan 0.000 0.460 431 P HA -0.071 nan 4.420 nan 0.000 0.216 431 P C 1.795 179.289 177.300 0.322 0.000 1.150 431 P CA 0.750 63.869 63.100 0.031 0.000 0.837 431 P CB 0.027 31.561 31.700 -0.276 0.000 0.786 432 L N -1.939 119.489 121.223 0.342 0.000 1.994 432 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 432 L C 2.579 179.558 176.870 0.181 0.000 1.071 432 L CA 1.704 56.742 54.840 0.330 0.000 0.745 432 L CB -0.770 41.407 42.059 0.196 0.000 0.892 432 L HN -0.023 nan 8.230 nan 0.000 0.431 433 M N -0.651 119.008 119.600 0.098 0.000 2.117 433 M HA -0.245 4.234 4.480 -0.000 0.000 0.262 433 M C 2.390 178.767 176.300 0.129 0.000 1.065 433 M CA 1.658 57.004 55.300 0.078 0.000 1.114 433 M CB -0.390 32.155 32.600 -0.091 0.000 1.361 433 M HN 0.156 nan 8.290 nan 0.000 0.408 434 K N 0.620 121.089 120.400 0.115 0.000 2.032 434 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 434 K C 1.877 178.563 176.600 0.143 0.000 1.048 434 K CA 1.997 58.353 56.287 0.115 0.000 0.927 434 K CB -0.031 32.525 32.500 0.092 0.000 0.712 434 K HN 0.120 nan 8.250 nan 0.000 0.441 435 E N 0.855 121.173 120.200 0.196 0.000 2.051 435 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 435 E C 2.007 178.740 176.600 0.222 0.000 0.991 435 E CA 1.349 57.865 56.400 0.194 0.000 0.799 435 E CB -0.236 29.590 29.700 0.210 0.000 0.748 435 E HN 0.354 nan 8.360 nan 0.000 0.449 436 L N 0.414 121.773 121.223 0.226 0.000 2.042 436 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 436 L C 2.734 179.751 176.870 0.245 0.000 1.076 436 L CA 1.813 56.813 54.840 0.267 0.000 0.749 436 L CB -0.502 41.659 42.059 0.170 0.000 0.893 436 L HN 0.167 nan 8.230 nan 0.000 0.432 437 K N 0.409 120.923 120.400 0.190 0.000 1.991 437 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 437 K C 1.961 178.621 176.600 0.100 0.000 1.045 437 K CA 1.463 57.841 56.287 0.151 0.000 0.937 437 K CB 0.002 32.596 32.500 0.157 0.000 0.720 437 K HN 0.286 nan 8.250 nan 0.000 0.438 438 E N 0.272 120.517 120.200 0.076 0.000 2.106 438 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 438 E C 2.026 178.603 176.600 -0.039 0.000 0.984 438 E CA 1.089 57.504 56.400 0.026 0.000 0.806 438 E CB 0.093 29.809 29.700 0.026 0.000 0.750 438 E HN 0.243 nan 8.360 nan 0.000 0.458 439 K N -0.348 119.993 120.400 -0.098 0.000 2.211 439 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 439 K C 0.881 177.154 176.600 -0.545 0.000 1.052 439 K CA 0.690 56.758 56.287 -0.366 0.000 0.973 439 K CB 0.339 32.510 32.500 -0.548 0.000 0.766 439 K HN 0.105 nan 8.250 nan 0.000 0.466 440 Y N -1.468 118.854 120.300 0.037 0.000 2.453 440 Y HA 0.280 4.830 4.550 0.000 0.000 0.247 440 Y C 1.050 176.974 175.900 0.040 0.000 1.124 440 Y CA 0.028 58.152 58.100 0.040 0.000 1.243 440 Y CB 1.592 40.076 38.460 0.041 0.000 1.213 440 Y HN 0.188 nan 8.280 nan 0.000 0.523 441 G N 1.424 110.310 108.800 0.143 0.000 2.148 441 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 441 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 441 G C 0.008 174.969 174.900 0.102 0.000 0.981 441 G CA 0.104 45.265 45.100 0.101 0.000 0.670 441 G HN 0.324 nan 8.290 nan 0.000 0.528 442 I N 1.448 122.100 120.570 0.136 0.000 2.352 442 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 442 I C 0.502 176.672 176.117 0.088 0.000 1.036 442 I CA 0.050 61.406 61.300 0.094 0.000 1.336 442 I CB 0.835 38.893 38.000 0.097 0.000 1.407 442 I HN 0.542 nan 8.210 nan 0.000 0.497 443 E N 4.780 124.968 120.200 -0.021 0.000 2.403 443 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 443 E C -1.926 174.407 176.600 -0.445 0.000 1.101 443 E CA -0.991 55.299 56.400 -0.183 0.000 0.856 443 E CB 1.187 30.879 29.700 -0.013 0.000 1.303 443 E HN 0.400 nan 8.360 nan 0.000 0.441 444 C N 1.308 119.987 119.300 -1.034 0.000 2.329 444 C HA 0.494 4.954 4.460 -0.000 0.000 0.329 444 C C -0.317 174.476 174.990 -0.327 0.000 1.275 444 C CA -0.578 58.059 59.018 -0.635 0.000 1.726 444 C CB 0.161 27.498 27.740 -0.672 0.000 2.291 444 C HN 0.492 nan 8.230 nan 0.000 0.514 445 K N 2.561 122.894 120.400 -0.112 0.000 2.227 445 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 445 K C 0.034 176.665 176.600 0.051 0.000 1.041 445 K CA -0.033 56.248 56.287 -0.010 0.000 0.905 445 K CB 1.163 33.669 32.500 0.011 0.000 1.068 445 K HN 0.681 nan 8.250 nan 0.000 0.470 446 E N 2.197 122.442 120.200 0.076 0.000 2.345 446 E HA 0.240 4.590 4.350 -0.000 0.000 0.259 446 E C -0.572 176.081 176.600 0.088 0.000 1.117 446 E CA -0.428 56.033 56.400 0.102 0.000 0.913 446 E CB 1.157 30.909 29.700 0.088 0.000 1.057 446 E HN 0.306 nan 8.360 nan 0.000 0.432 447 K N 0.544 121.005 120.400 0.101 0.000 2.600 447 K HA 0.172 4.492 4.320 -0.000 0.000 0.262 447 K C -1.915 174.743 176.600 0.096 0.000 0.935 447 K CA -0.454 55.886 56.287 0.089 0.000 0.866 447 K CB 1.562 34.120 32.500 0.097 0.000 1.354 447 K HN 0.276 nan 8.250 nan 0.000 0.419 448 V N 4.703 124.662 119.914 0.076 0.000 2.408 448 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 448 V C 1.015 177.155 176.094 0.078 0.000 1.047 448 V CA -0.360 61.986 62.300 0.076 0.000 0.937 448 V CB 1.139 32.996 31.823 0.056 0.000 0.999 448 V HN 0.686 nan 8.190 nan 0.000 0.472 449 V N 3.902 123.870 119.914 0.089 0.000 3.052 449 V HA 0.395 4.515 4.120 -0.000 0.000 0.254 449 V C 0.889 177.025 176.094 0.070 0.000 1.100 449 V CA 1.445 63.796 62.300 0.086 0.000 1.112 449 V CB -0.126 31.754 31.823 0.096 0.000 0.738 449 V HN 0.978 nan 8.190 nan 0.000 0.469 450 A N 0.000 122.860 122.820 0.066 0.000 2.254 450 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 450 A CA 0.000 52.069 52.037 0.054 0.000 0.836 450 A CB 0.000 19.030 19.000 0.050 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486