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 3e0l_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLAHIFRGTF VHSTWTCPME VLRDHLLGVS DSGKIVFLEE ASQQEKLAKE DATA SEQUENCE WCFKPCEIRE LSHHEFFMPG LVDTHIHASQ YSFAGSSIDL PLLEWLTKYT DATA SEQUENCE FPAEHRFQNI DFAEEVYTRV VRRTLKNGTT TACYFATIHT DSSLLLADIT DATA SEQUENCE DKFGQRAFVG KVCMDLNDTF PEYKETTEES IKETERFVSE MLQKNYSRVK DATA SEQUENCE PIVTPGNGVS ETLMGELGNI AKTRDLHIQS HISENRDEVE AVKNLYPSYK DATA SEQUENCE NYTSVYDKNN LLTNKTVMAH GCYLSAEELN VFHERGASIA HCPNSNLSLS DATA SEQUENCE SGFLNVLEVL KHEVKIGLGT DVAGGYSYSM LDAIRRAVMV SNILLINKVN DATA SEQUENCE EKSLTLKEVF RLATLGGSQA LGLDGEIGNF EVGKEFDAIL INPKASDSPI DATA SEQUENCE DLFYGDFFGD ISEAVIQKFL YLGDDRNIEE VYVGGKQVVP FS 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.303 177.300 0.005 0.000 1.155 8 P CA 0.000 63.136 63.100 0.061 0.000 0.800 8 P CB 0.000 31.718 31.700 0.030 0.000 0.726 9 L N 1.347 122.565 121.223 -0.008 0.000 2.485 9 L HA 0.371 4.709 4.340 -0.004 0.000 0.275 9 L C 1.806 178.536 176.870 -0.233 0.000 1.207 9 L CA 0.176 54.933 54.840 -0.138 0.000 0.855 9 L CB 0.687 42.626 42.059 -0.200 0.000 1.114 9 L HN 0.583 nan 8.230 nan 0.000 0.485 10 A N 3.023 125.645 122.820 -0.330 0.000 1.930 10 A HA 0.032 4.350 4.320 -0.004 0.000 0.215 10 A C 0.656 177.711 177.584 -0.881 0.000 1.176 10 A CA 0.921 52.636 52.037 -0.538 0.000 0.632 10 A CB -0.048 18.644 19.000 -0.513 0.000 0.819 10 A HN 0.758 nan 8.150 nan 0.000 0.445 11 H N -1.718 117.101 119.070 -0.419 0.000 2.954 11 H HA 0.516 5.069 4.556 -0.004 0.000 0.361 11 H C -1.797 173.049 175.328 -0.803 0.000 1.122 11 H CA -0.841 54.798 56.048 -0.683 0.000 1.217 11 H CB 1.194 30.399 29.762 -0.928 0.000 1.776 11 H HN 0.150 nan 8.280 nan 0.000 0.533 12 I N 2.749 122.904 120.570 -0.692 0.000 2.406 12 I HA 0.264 4.432 4.170 -0.004 0.000 0.290 12 I C -0.725 175.034 176.117 -0.596 0.000 0.999 12 I CA -0.316 60.598 61.300 -0.642 0.000 1.124 12 I CB 0.944 38.586 38.000 -0.597 0.000 1.289 12 I HN 0.225 nan 8.210 nan 0.000 0.441 13 F N 4.725 124.561 119.950 -0.191 0.000 2.469 13 F HA 0.620 5.144 4.527 -0.004 0.000 0.332 13 F C 0.313 176.173 175.800 0.100 0.000 1.103 13 F CA -0.664 57.326 58.000 -0.017 0.000 0.979 13 F CB 1.672 40.700 39.000 0.047 0.000 1.137 13 F HN 0.330 nan 8.300 nan 0.000 0.463 14 R N 1.986 122.661 120.500 0.292 0.000 2.393 14 R HA 0.760 5.097 4.340 -0.004 0.000 0.315 14 R C -0.295 176.127 176.300 0.204 0.000 0.952 14 R CA -0.238 56.011 56.100 0.249 0.000 0.842 14 R CB 1.202 31.592 30.300 0.150 0.000 1.163 14 R HN 0.937 nan 8.270 nan 0.000 0.450 15 G N 1.175 110.121 108.800 0.242 0.000 2.404 15 G HA2 0.028 3.986 3.960 -0.004 0.000 0.253 15 G HA3 0.028 3.986 3.960 -0.004 0.000 0.253 15 G C -1.378 173.563 174.900 0.068 0.000 1.253 15 G CA -0.670 44.475 45.100 0.075 0.000 0.917 15 G HN 0.419 nan 8.290 nan 0.000 0.480 16 T N 0.859 115.345 114.554 -0.113 0.000 2.837 16 T HA 0.676 5.024 4.350 -0.004 0.000 0.285 16 T C -1.239 173.264 174.700 -0.328 0.000 0.984 16 T CA 0.249 62.323 62.100 -0.043 0.000 1.049 16 T CB 0.694 69.606 68.868 0.073 0.000 0.947 16 T HN 0.328 nan 8.240 nan 0.000 0.472 17 F N 1.580 121.520 119.950 -0.016 0.000 2.529 17 F HA 0.617 5.141 4.527 -0.005 0.000 0.320 17 F C -0.344 175.461 175.800 0.008 0.000 1.118 17 F CA -1.038 56.926 58.000 -0.061 0.000 0.915 17 F CB 1.793 40.558 39.000 -0.392 0.000 1.161 17 F HN 0.162 nan 8.300 nan 0.000 0.445 18 V N 3.249 123.383 119.914 0.366 0.000 2.483 18 V HA 0.573 4.691 4.120 -0.004 0.000 0.297 18 V C -0.517 175.922 176.094 0.575 0.000 1.027 18 V CA -0.661 61.808 62.300 0.281 0.000 0.855 18 V CB 1.343 33.173 31.823 0.011 0.000 0.995 18 V HN 1.038 nan 8.190 nan 0.000 0.424 19 H N 1.765 121.058 119.070 0.372 0.000 2.950 19 H HA 0.805 5.358 4.556 -0.004 0.000 0.272 19 H C -1.091 174.389 175.328 0.254 0.000 1.495 19 H CA -0.953 55.295 56.048 0.334 0.000 1.183 19 H CB 1.722 31.572 29.762 0.146 0.000 1.867 19 H HN 0.425 nan 8.280 nan 0.000 0.597 20 S N 0.068 115.670 115.700 -0.164 0.000 2.568 20 S HA 0.553 5.021 4.470 -0.004 0.000 0.293 20 S C -0.660 173.591 174.600 -0.582 0.000 1.089 20 S CA -0.230 57.791 58.200 -0.298 0.000 0.945 20 S CB 1.928 64.947 63.200 -0.301 0.000 1.077 20 S HN 0.855 nan 8.310 nan 0.000 0.485 21 T N -1.944 112.352 114.554 -0.431 0.000 2.864 21 T HA 0.499 4.846 4.350 -0.004 0.000 0.289 21 T C -0.254 174.247 174.700 -0.331 0.000 1.082 21 T CA -0.878 60.974 62.100 -0.412 0.000 1.009 21 T CB 0.615 69.355 68.868 -0.213 0.000 1.234 21 T HN 0.648 nan 8.240 nan 0.000 0.526 22 W N 0.472 121.737 121.300 -0.059 0.000 2.699 22 W HA 0.084 4.741 4.660 -0.005 0.000 0.249 22 W C 2.376 178.882 176.519 -0.022 0.000 1.280 22 W CA 0.637 57.961 57.345 -0.036 0.000 1.345 22 W CB 0.054 29.499 29.460 -0.025 0.000 1.128 22 W HN 0.942 nan 8.180 nan 0.000 0.642 23 T N -4.444 110.200 114.554 0.150 0.000 3.001 23 T HA 0.169 4.517 4.350 -0.004 0.000 0.251 23 T C 0.183 174.916 174.700 0.054 0.000 1.040 23 T CA -0.153 62.007 62.100 0.100 0.000 0.985 23 T CB -0.067 68.852 68.868 0.085 0.000 1.011 23 T HN -0.027 nan 8.240 nan 0.000 0.509 24 C N 2.421 121.732 119.300 0.019 0.000 2.620 24 C HA 0.583 5.041 4.460 -0.004 0.000 0.356 24 C C -2.072 172.910 174.990 -0.015 0.000 1.082 24 C CA -1.626 57.396 59.018 0.007 0.000 1.293 24 C CB 1.431 29.177 27.740 0.010 0.000 1.836 24 C HN 0.118 nan 8.230 nan 0.000 0.453 25 P HA -0.081 nan 4.420 nan 0.000 0.218 25 P C 0.098 177.452 177.300 0.091 0.000 1.148 25 P CA 1.293 64.410 63.100 0.029 0.000 0.822 25 P CB 0.144 31.867 31.700 0.039 0.000 0.784 26 M N -0.738 118.901 119.600 0.064 0.000 2.238 26 M HA 0.258 4.735 4.480 -0.004 0.000 0.278 26 M C -1.621 174.714 176.300 0.059 0.000 1.040 26 M CA -0.566 54.783 55.300 0.082 0.000 0.969 26 M CB 2.374 34.948 32.600 -0.044 0.000 1.694 26 M HN -0.324 nan 8.290 nan 0.000 0.472 27 E N 4.017 124.302 120.200 0.142 0.000 2.176 27 E HA 0.581 4.929 4.350 -0.004 0.000 0.267 27 E C -1.822 174.874 176.600 0.159 0.000 0.893 27 E CA -0.718 55.776 56.400 0.157 0.000 0.761 27 E CB 1.975 31.810 29.700 0.224 0.000 1.133 27 E HN 0.578 nan 8.360 nan 0.000 0.409 28 V N 6.423 126.369 119.914 0.053 0.000 2.347 28 V HA 0.283 4.400 4.120 -0.004 0.000 0.280 28 V C -0.169 175.914 176.094 -0.018 0.000 1.021 28 V CA -0.612 61.688 62.300 -0.000 0.000 0.847 28 V CB 1.115 32.903 31.823 -0.058 0.000 0.990 28 V HN 0.646 nan 8.190 nan 0.000 0.444 29 L N 6.422 127.600 121.223 -0.076 0.000 2.297 29 L HA 0.538 4.875 4.340 -0.004 0.000 0.277 29 L C 0.476 177.312 176.870 -0.058 0.000 1.040 29 L CA -0.395 54.263 54.840 -0.304 0.000 0.867 29 L CB 0.612 42.236 42.059 -0.726 0.000 1.244 29 L HN 0.523 nan 8.230 nan 0.000 0.433 30 R N 1.318 121.898 120.500 0.134 0.000 2.490 30 R HA 0.090 4.427 4.340 -0.004 0.000 0.278 30 R C -0.084 176.447 176.300 0.386 0.000 1.069 30 R CA -0.744 55.490 56.100 0.224 0.000 1.080 30 R CB 0.713 31.111 30.300 0.162 0.000 1.030 30 R HN 0.493 nan 8.270 nan 0.000 0.491 31 D N 1.508 122.080 120.400 0.286 0.000 2.755 31 D HA -0.196 4.442 4.640 -0.004 0.000 0.227 31 D C -0.887 175.591 176.300 0.298 0.000 1.211 31 D CA 1.168 55.321 54.000 0.254 0.000 0.663 31 D CB -0.752 40.144 40.800 0.161 0.000 0.983 31 D HN 0.431 nan 8.370 nan 0.000 0.407 32 H N -0.531 118.676 119.070 0.229 0.000 2.559 32 H HA 0.734 5.287 4.556 -0.004 0.000 0.343 32 H C 0.261 175.711 175.328 0.203 0.000 1.209 32 H CA -0.537 55.617 56.048 0.176 0.000 1.287 32 H CB 0.967 30.787 29.762 0.097 0.000 1.650 32 H HN 0.095 nan 8.280 nan 0.000 0.567 33 L N 1.768 123.106 121.223 0.191 0.000 2.322 33 L HA 0.427 4.764 4.340 -0.004 0.000 0.281 33 L C -1.081 175.784 176.870 -0.009 0.000 1.014 33 L CA -0.635 54.307 54.840 0.170 0.000 0.815 33 L CB 1.470 43.673 42.059 0.240 0.000 1.247 33 L HN 0.255 nan 8.230 nan 0.000 0.421 34 L N 2.590 123.680 121.223 -0.221 0.000 2.409 34 L HA 0.786 5.123 4.340 -0.004 0.000 0.272 34 L C -0.256 176.077 176.870 -0.894 0.000 0.980 34 L CA -0.195 54.257 54.840 -0.646 0.000 0.826 34 L CB 1.781 43.308 42.059 -0.887 0.000 1.268 34 L HN 0.598 nan 8.230 nan 0.000 0.407 35 G N 3.948 111.757 108.800 -1.652 0.000 2.388 35 G HA2 0.610 4.567 3.960 -0.004 0.000 0.330 35 G HA3 0.610 4.567 3.960 -0.004 0.000 0.330 35 G C -1.473 172.812 174.900 -1.023 0.000 1.142 35 G CA -0.435 43.704 45.100 -1.602 0.000 0.908 35 G HN 0.419 nan 8.290 nan 0.000 0.473 36 V N 1.683 121.162 119.914 -0.725 0.000 2.487 36 V HA 0.491 4.608 4.120 -0.004 0.000 0.298 36 V C 0.608 176.492 176.094 -0.350 0.000 1.028 36 V CA -0.793 61.210 62.300 -0.495 0.000 0.860 36 V CB 1.392 32.962 31.823 -0.422 0.000 0.991 36 V HN 1.055 nan 8.190 nan 0.000 0.427 37 S N 2.401 117.955 115.700 -0.242 0.000 2.634 37 S HA 0.147 4.615 4.470 -0.004 0.000 0.261 37 S C 0.952 175.489 174.600 -0.105 0.000 1.271 37 S CA 0.083 58.196 58.200 -0.145 0.000 0.985 37 S CB 0.762 63.920 63.200 -0.069 0.000 0.968 37 S HN 0.840 nan 8.310 nan 0.000 0.568 38 D N 0.145 120.505 120.400 -0.067 0.000 2.312 38 D HA -0.049 4.589 4.640 -0.004 0.000 0.211 38 D C 1.261 177.553 176.300 -0.013 0.000 0.964 38 D CA 0.652 54.622 54.000 -0.051 0.000 0.877 38 D CB -0.664 40.116 40.800 -0.033 0.000 0.924 38 D HN 0.391 nan 8.370 nan 0.000 0.515 39 S N -0.677 115.022 115.700 -0.002 0.000 2.603 39 S HA 0.325 4.792 4.470 -0.004 0.000 0.220 39 S C 1.609 176.226 174.600 0.030 0.000 0.967 39 S CA 0.436 58.647 58.200 0.018 0.000 0.920 39 S CB 0.155 63.369 63.200 0.024 0.000 0.773 39 S HN 0.663 nan 8.310 nan 0.000 0.529 40 G N 2.151 110.965 108.800 0.024 0.000 2.136 40 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.242 40 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.242 40 G C -0.189 174.750 174.900 0.066 0.000 0.989 40 G CA -0.155 44.987 45.100 0.070 0.000 0.682 40 G HN 0.463 nan 8.290 nan 0.000 0.522 41 K N -0.017 120.386 120.400 0.005 0.000 2.098 41 K HA 0.593 4.911 4.320 -0.004 0.000 0.258 41 K C 0.418 176.963 176.600 -0.092 0.000 0.973 41 K CA -0.983 55.302 56.287 -0.004 0.000 0.898 41 K CB 1.822 34.322 32.500 0.001 0.000 1.057 41 K HN 0.176 nan 8.250 nan 0.000 0.447 42 I N 2.813 123.343 120.570 -0.067 0.000 2.483 42 I HA -0.100 4.068 4.170 -0.004 0.000 0.291 42 I C 1.377 177.360 176.117 -0.224 0.000 1.112 42 I CA -0.113 61.081 61.300 -0.178 0.000 1.350 42 I CB 0.550 38.519 38.000 -0.051 0.000 1.419 42 I HN 0.421 nan 8.210 nan 0.000 0.523 43 V N 7.661 127.317 119.914 -0.431 0.000 2.379 43 V HA -0.001 4.117 4.120 -0.004 0.000 0.243 43 V C 0.222 176.072 176.094 -0.408 0.000 1.035 43 V CA 1.196 63.201 62.300 -0.490 0.000 1.035 43 V CB -0.196 31.141 31.823 -0.810 0.000 0.673 43 V HN 0.697 nan 8.190 nan 0.000 0.457 44 F N -1.185 118.480 119.950 -0.475 0.000 2.641 44 F HA 0.763 5.288 4.527 -0.004 0.000 0.308 44 F C -1.441 174.199 175.800 -0.266 0.000 1.105 44 F CA -1.555 56.262 58.000 -0.305 0.000 0.964 44 F CB 1.725 40.527 39.000 -0.330 0.000 1.294 44 F HN -0.147 nan 8.300 nan 0.000 0.442 45 L N 2.713 123.972 121.223 0.061 0.000 2.446 45 L HA 0.755 5.093 4.340 -0.004 0.000 0.268 45 L C -1.405 175.539 176.870 0.124 0.000 0.975 45 L CA -0.180 54.638 54.840 -0.037 0.000 0.848 45 L CB 1.498 43.444 42.059 -0.189 0.000 1.225 45 L HN 0.870 nan 8.230 nan 0.000 0.410 46 E N 1.738 122.031 120.200 0.155 0.000 2.412 46 E HA 0.430 4.778 4.350 -0.004 0.000 0.279 46 E C -1.329 175.160 176.600 -0.184 0.000 0.984 46 E CA -0.658 55.783 56.400 0.068 0.000 0.788 46 E CB 1.772 31.507 29.700 0.058 0.000 1.277 46 E HN 0.623 nan 8.360 nan 0.000 0.455 47 E N 0.882 120.807 120.200 -0.459 0.000 2.481 47 E HA 0.064 4.412 4.350 -0.004 0.000 0.263 47 E C 0.316 176.794 176.600 -0.204 0.000 0.992 47 E CA 0.540 56.593 56.400 -0.578 0.000 0.938 47 E CB 0.597 30.080 29.700 -0.361 0.000 0.933 47 E HN 0.578 nan 8.360 nan 0.000 0.453 48 A N 2.636 125.386 122.820 -0.117 0.000 2.172 48 A HA -0.169 4.148 4.320 -0.004 0.000 0.216 48 A C 2.134 179.718 177.584 0.000 0.000 1.154 48 A CA 1.419 53.456 52.037 0.000 0.000 0.701 48 A CB -0.515 18.517 19.000 0.053 0.000 0.789 48 A HN 0.629 nan 8.150 nan 0.000 0.465 49 S N -0.444 115.239 115.700 -0.027 0.000 2.402 49 S HA -0.163 4.304 4.470 -0.004 0.000 0.229 49 S C 1.402 175.990 174.600 -0.019 0.000 1.021 49 S CA 1.100 59.290 58.200 -0.017 0.000 0.974 49 S CB -0.349 62.838 63.200 -0.021 0.000 0.800 49 S HN 0.546 nan 8.310 nan 0.000 0.484 50 Q N 1.328 121.110 119.800 -0.030 0.000 2.491 50 Q HA 0.071 4.409 4.340 -0.004 0.000 0.214 50 Q C 1.850 177.834 176.000 -0.027 0.000 0.970 50 Q CA 0.446 56.229 55.803 -0.033 0.000 0.960 50 Q CB -0.600 28.113 28.738 -0.041 0.000 0.996 50 Q HN 0.883 nan 8.270 nan 0.000 0.524 51 Q N 1.160 120.963 119.800 0.005 0.000 2.096 51 Q HA -0.225 4.112 4.340 -0.004 0.000 0.204 51 Q C 1.810 177.796 176.000 -0.022 0.000 0.982 51 Q CA 1.523 57.353 55.803 0.045 0.000 0.850 51 Q CB 0.126 28.912 28.738 0.080 0.000 0.901 51 Q HN 0.459 nan 8.270 nan 0.000 0.422 52 E N -0.152 120.022 120.200 -0.044 0.000 2.031 52 E HA -0.247 4.101 4.350 -0.004 0.000 0.193 52 E C 2.248 178.776 176.600 -0.120 0.000 0.994 52 E CA 1.851 58.202 56.400 -0.081 0.000 0.800 52 E CB -0.100 29.567 29.700 -0.057 0.000 0.752 52 E HN 0.397 nan 8.360 nan 0.000 0.447 53 K N 0.993 121.336 120.400 -0.095 0.000 2.026 53 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 53 K C 2.166 178.686 176.600 -0.134 0.000 1.048 53 K CA 1.579 57.805 56.287 -0.103 0.000 0.929 53 K CB -1.212 31.245 32.500 -0.072 0.000 0.713 53 K HN 0.151 nan 8.250 nan 0.000 0.439 54 L N 0.066 121.211 121.223 -0.129 0.000 2.083 54 L HA -0.118 4.220 4.340 -0.004 0.000 0.209 54 L C 3.120 179.844 176.870 -0.244 0.000 1.083 54 L CA 1.137 55.906 54.840 -0.119 0.000 0.752 54 L CB -0.447 41.457 42.059 -0.259 0.000 0.899 54 L HN 0.479 nan 8.230 nan 0.000 0.433 55 A N 0.394 122.858 122.820 -0.593 0.000 1.933 55 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 55 A C 2.632 179.865 177.584 -0.585 0.000 1.175 55 A CA 2.307 53.617 52.037 -1.210 0.000 0.628 55 A CB -0.620 17.842 19.000 -0.896 0.000 0.814 55 A HN 0.359 nan 8.150 nan 0.000 0.444 56 K N -0.292 119.907 120.400 -0.335 0.000 1.973 56 K HA -0.089 4.229 4.320 -0.004 0.000 0.210 56 K C 1.860 178.330 176.600 -0.216 0.000 1.045 56 K CA 1.497 57.649 56.287 -0.225 0.000 0.937 56 K CB -1.006 31.392 32.500 -0.170 0.000 0.721 56 K HN 0.501 nan 8.250 nan 0.000 0.438 57 E N -1.034 119.029 120.200 -0.229 0.000 2.136 57 E HA -0.217 4.131 4.350 -0.004 0.000 0.208 57 E C 1.225 177.513 176.600 -0.519 0.000 1.035 57 E CA 2.085 58.264 56.400 -0.370 0.000 0.838 57 E CB -0.138 29.364 29.700 -0.329 0.000 0.748 57 E HN 0.820 nan 8.360 nan 0.000 0.459 58 W N -1.476 119.777 121.300 -0.077 0.000 2.684 58 W HA 0.212 4.870 4.660 -0.004 0.000 0.381 58 W C -0.055 176.536 176.519 0.121 0.000 0.975 58 W CA -0.503 56.902 57.345 0.100 0.000 1.789 58 W CB -0.049 29.609 29.460 0.331 0.000 1.161 58 W HN -0.098 nan 8.180 nan 0.000 0.564 59 C N 2.398 121.736 119.300 0.063 0.000 3.268 59 C HA -0.217 4.241 4.460 -0.004 0.000 0.277 59 C C 0.024 175.103 174.990 0.149 0.000 1.259 59 C CA -0.074 58.958 59.018 0.024 0.000 2.353 59 C CB -3.479 24.286 27.740 0.042 0.000 1.482 59 C HN 0.391 nan 8.230 nan 0.000 0.513 60 F N -1.944 118.052 119.950 0.078 0.000 2.588 60 F HA 0.858 5.383 4.527 -0.004 0.000 0.310 60 F C -0.353 175.465 175.800 0.030 0.000 1.082 60 F CA -0.761 57.273 58.000 0.056 0.000 0.929 60 F CB 0.899 39.944 39.000 0.075 0.000 1.254 60 F HN 0.264 nan 8.300 nan 0.000 0.455 61 K N 1.018 121.546 120.400 0.213 0.000 2.098 61 K HA 0.600 4.918 4.320 -0.004 0.000 0.257 61 K C -2.658 174.089 176.600 0.246 0.000 0.999 61 K CA -1.803 54.558 56.287 0.124 0.000 0.924 61 K CB -0.308 32.238 32.500 0.076 0.000 1.028 61 K HN 0.599 nan 8.250 nan 0.000 0.466 62 P HA 0.022 nan 4.420 nan 0.000 0.245 62 P C 0.723 178.096 177.300 0.121 0.000 1.212 62 P CA 0.475 63.684 63.100 0.181 0.000 0.774 62 P CB -0.496 31.265 31.700 0.102 0.000 0.999 63 C N -2.917 116.438 119.300 0.091 0.000 2.697 63 C HA 0.315 4.773 4.460 -0.004 0.000 0.267 63 C C 1.719 176.731 174.990 0.036 0.000 1.278 63 C CA -0.410 58.639 59.018 0.052 0.000 1.708 63 C CB -1.541 26.222 27.740 0.038 0.000 1.860 63 C HN 0.124 nan 8.230 nan 0.000 0.589 64 E N 1.072 121.304 120.200 0.053 0.000 2.478 64 E HA 0.244 4.592 4.350 -0.004 0.000 0.194 64 E C 0.175 176.724 176.600 -0.086 0.000 1.045 64 E CA 0.001 56.395 56.400 -0.010 0.000 0.868 64 E CB 0.204 29.910 29.700 0.010 0.000 0.885 64 E HN 0.704 nan 8.360 nan 0.000 0.505 65 I N 2.163 122.707 120.570 -0.043 0.000 2.471 65 I HA 0.046 4.213 4.170 -0.004 0.000 0.286 65 I C 0.528 176.611 176.117 -0.058 0.000 1.079 65 I CA -0.085 61.168 61.300 -0.078 0.000 1.398 65 I CB 0.543 38.550 38.000 0.012 0.000 1.403 65 I HN -0.096 nan 8.210 nan 0.000 0.530 66 R N 6.681 127.122 120.500 -0.098 0.000 2.202 66 R HA 0.251 4.588 4.340 -0.004 0.000 0.334 66 R C -0.654 175.689 176.300 0.071 0.000 1.036 66 R CA -0.480 55.613 56.100 -0.012 0.000 0.878 66 R CB 0.614 30.908 30.300 -0.011 0.000 1.067 66 R HN 0.570 nan 8.270 nan 0.000 0.457 67 E N 4.624 124.849 120.200 0.043 0.000 2.089 67 E HA 0.094 4.442 4.350 -0.004 0.000 0.284 67 E C -0.438 176.153 176.600 -0.016 0.000 1.023 67 E CA -0.689 55.725 56.400 0.023 0.000 0.819 67 E CB 0.970 30.663 29.700 -0.011 0.000 1.076 67 E HN 0.279 nan 8.360 nan 0.000 0.396 68 L N 2.317 123.533 121.223 -0.011 0.000 2.467 68 L HA 0.012 4.350 4.340 -0.004 0.000 0.270 68 L C 1.009 177.745 176.870 -0.224 0.000 1.205 68 L CA 0.469 55.249 54.840 -0.100 0.000 0.828 68 L CB 0.688 42.666 42.059 -0.135 0.000 1.101 68 L HN 0.514 nan 8.230 nan 0.000 0.479 69 S N 1.960 117.510 115.700 -0.250 0.000 2.572 69 S HA -0.039 4.428 4.470 -0.004 0.000 0.267 69 S C 1.300 175.642 174.600 -0.430 0.000 1.361 69 S CA -0.006 57.982 58.200 -0.353 0.000 1.009 69 S CB 0.229 63.302 63.200 -0.213 0.000 0.888 69 S HN 0.604 nan 8.310 nan 0.000 0.553 70 H N 1.207 120.090 119.070 -0.312 0.000 2.547 70 H HA 0.049 4.602 4.556 -0.004 0.000 0.272 70 H C 0.671 175.516 175.328 -0.805 0.000 0.989 70 H CA 0.842 56.611 56.048 -0.465 0.000 1.214 70 H CB -0.168 29.299 29.762 -0.492 0.000 1.389 70 H HN 0.637 nan 8.280 nan 0.000 0.577 71 H N 0.470 119.253 119.070 -0.477 0.000 2.507 71 H HA 0.316 4.869 4.556 -0.004 0.000 0.294 71 H C 0.040 175.206 175.328 -0.269 0.000 1.064 71 H CA 0.025 55.584 56.048 -0.816 0.000 1.138 71 H CB 0.846 30.337 29.762 -0.452 0.000 1.515 71 H HN 0.459 nan 8.280 nan 0.000 0.547 72 E N 0.705 120.834 120.200 -0.118 0.000 2.299 72 E HA 0.481 4.828 4.350 -0.004 0.000 0.265 72 E C -0.993 175.579 176.600 -0.047 0.000 0.911 72 E CA -1.011 55.296 56.400 -0.154 0.000 0.789 72 E CB 2.674 32.192 29.700 -0.303 0.000 1.246 72 E HN 0.096 nan 8.360 nan 0.000 0.427 73 F N -1.150 118.640 119.950 -0.266 0.000 2.654 73 F HA 0.560 5.084 4.527 -0.005 0.000 0.308 73 F C -1.555 173.980 175.800 -0.441 0.000 1.108 73 F CA -1.248 56.561 58.000 -0.318 0.000 0.957 73 F CB 0.718 39.629 39.000 -0.148 0.000 1.309 73 F HN 0.273 nan 8.300 nan 0.000 0.446 74 F N 3.254 123.042 119.950 -0.270 0.000 2.379 74 F HA 0.716 5.240 4.527 -0.005 0.000 0.332 74 F C 0.465 176.437 175.800 0.286 0.000 1.096 74 F CA -0.587 57.317 58.000 -0.161 0.000 1.105 74 F CB 1.749 40.544 39.000 -0.341 0.000 1.189 74 F HN 0.638 nan 8.300 nan 0.000 0.515 75 M N 1.959 121.909 119.600 0.583 0.000 2.719 75 M HA 0.662 5.140 4.480 -0.004 0.000 0.291 75 M C -2.992 173.544 176.300 0.394 0.000 1.264 75 M CA -2.370 53.321 55.300 0.651 0.000 0.811 75 M CB 1.666 34.628 32.600 0.603 0.000 1.756 75 M HN 0.057 nan 8.290 nan 0.000 0.464 76 P HA 0.203 nan 4.420 nan 0.000 0.272 76 P C 0.003 177.239 177.300 -0.107 0.000 1.230 76 P CA 0.017 62.936 63.100 -0.302 0.000 0.788 76 P CB 0.228 31.655 31.700 -0.454 0.000 0.949 77 G N 1.556 110.273 108.800 -0.138 0.000 2.559 77 G HA2 0.215 4.172 3.960 -0.004 0.000 0.235 77 G HA3 0.215 4.172 3.960 -0.004 0.000 0.235 77 G C -0.401 174.441 174.900 -0.096 0.000 1.266 77 G CA -0.436 44.613 45.100 -0.086 0.000 0.847 77 G HN 0.388 nan 8.290 nan 0.000 0.583 78 L N 0.555 121.744 121.223 -0.057 0.000 2.375 78 L HA 0.368 4.706 4.340 -0.004 0.000 0.271 78 L C -0.035 176.782 176.870 -0.088 0.000 1.107 78 L CA -0.748 54.048 54.840 -0.074 0.000 0.806 78 L CB 1.647 43.689 42.059 -0.028 0.000 1.146 78 L HN 0.134 nan 8.230 nan 0.000 0.447 79 V N 1.651 121.503 119.914 -0.103 0.000 2.326 79 V HA 0.163 4.280 4.120 -0.004 0.000 0.281 79 V C -0.438 175.601 176.094 -0.091 0.000 1.015 79 V CA -0.560 61.682 62.300 -0.096 0.000 0.823 79 V CB 1.414 33.181 31.823 -0.093 0.000 1.009 79 V HN 0.612 nan 8.190 nan 0.000 0.436 80 D N 3.717 124.054 120.400 -0.105 0.000 2.365 80 D HA 0.120 4.757 4.640 -0.004 0.000 0.237 80 D C 1.363 177.597 176.300 -0.109 0.000 1.190 80 D CA -0.009 53.926 54.000 -0.108 0.000 0.867 80 D CB 1.747 42.464 40.800 -0.138 0.000 1.050 80 D HN 0.670 nan 8.370 nan 0.000 0.491 81 T N 0.869 115.383 114.554 -0.067 0.000 3.148 81 T HA 0.013 4.360 4.350 -0.004 0.000 0.253 81 T C 0.500 175.202 174.700 0.003 0.000 1.134 81 T CA 0.179 62.251 62.100 -0.047 0.000 1.051 81 T CB -0.164 68.681 68.868 -0.039 0.000 0.959 81 T HN 0.495 nan 8.240 nan 0.000 0.525 82 H N -0.427 118.556 119.070 -0.144 0.000 3.222 82 H HA 0.605 5.156 4.556 -0.009 0.000 0.315 82 H C -1.827 173.418 175.328 -0.137 0.000 1.116 82 H CA -0.997 54.955 56.048 -0.160 0.000 1.511 82 H CB 0.917 30.540 29.762 -0.231 0.000 2.059 82 H HN 0.369 nan 8.280 nan 0.000 0.420 83 I N 4.401 124.668 120.570 -0.505 0.000 2.743 83 I HA 0.300 4.468 4.170 -0.004 0.000 0.292 83 I C -1.364 174.630 176.117 -0.206 0.000 1.343 83 I CA -0.581 60.553 61.300 -0.276 0.000 1.038 83 I CB 1.644 39.605 38.000 -0.065 0.000 1.311 83 I HN 0.746 nan 8.210 nan 0.000 0.426 84 H N 7.235 126.277 119.070 -0.047 0.000 2.872 84 H HA 0.309 4.860 4.556 -0.009 0.000 0.273 84 H C 0.941 176.360 175.328 0.151 0.000 1.205 84 H CA 0.272 56.372 56.048 0.087 0.000 1.342 84 H CB 1.622 31.413 29.762 0.049 0.000 1.469 84 H HN 0.816 nan 8.280 nan 0.000 0.487 85 A N 3.187 126.167 122.820 0.268 0.000 2.024 85 A HA -0.196 4.122 4.320 -0.004 0.000 0.220 85 A C 2.267 180.018 177.584 0.279 0.000 1.164 85 A CA 1.726 53.865 52.037 0.170 0.000 0.643 85 A CB -0.292 18.557 19.000 -0.251 0.000 0.806 85 A HN 0.643 nan 8.150 nan 0.000 0.451 86 S N -1.215 114.604 115.700 0.199 0.000 2.607 86 S HA 0.004 4.471 4.470 -0.004 0.000 0.224 86 S C 1.224 175.870 174.600 0.077 0.000 0.969 86 S CA 0.778 58.899 58.200 -0.132 0.000 0.927 86 S CB -0.095 62.830 63.200 -0.459 0.000 0.772 86 S HN 0.714 nan 8.310 nan 0.000 0.533 87 Q N -1.050 118.820 119.800 0.117 0.000 2.217 87 Q HA 0.250 4.587 4.340 -0.004 0.000 0.217 87 Q C 0.661 176.495 176.000 -0.277 0.000 0.844 87 Q CA -0.249 55.499 55.803 -0.091 0.000 0.957 87 Q CB -0.009 28.630 28.738 -0.165 0.000 1.127 87 Q HN 0.608 nan 8.270 nan 0.000 0.503 88 Y N 1.783 122.025 120.300 -0.096 0.000 2.274 88 Y HA -0.241 4.305 4.550 -0.006 0.000 0.290 88 Y C 2.435 178.296 175.900 -0.064 0.000 1.145 88 Y CA 1.711 59.767 58.100 -0.072 0.000 1.203 88 Y CB -0.060 38.407 38.460 0.012 0.000 0.984 88 Y HN 0.170 nan 8.280 nan 0.000 0.533 89 S N -0.221 115.443 115.700 -0.060 0.000 2.423 89 S HA -0.201 4.267 4.470 -0.004 0.000 0.231 89 S C 1.518 176.141 174.600 0.039 0.000 1.014 89 S CA 1.204 59.386 58.200 -0.029 0.000 0.965 89 S CB -1.353 61.963 63.200 0.192 0.000 0.785 89 S HN 0.553 nan 8.310 nan 0.000 0.495 90 F N 0.875 120.841 119.950 0.026 0.000 2.682 90 F HA 0.740 5.263 4.527 -0.007 0.000 0.308 90 F C 0.591 176.386 175.800 -0.008 0.000 1.093 90 F CA -1.213 56.808 58.000 0.036 0.000 1.244 90 F CB -0.470 38.607 39.000 0.128 0.000 1.052 90 F HN 0.215 nan 8.300 nan 0.000 0.573 91 A N 1.477 124.047 122.820 -0.418 0.000 2.561 91 A HA 0.385 4.702 4.320 -0.004 0.000 0.251 91 A C 1.582 179.138 177.584 -0.047 0.000 1.062 91 A CA 0.899 52.803 52.037 -0.222 0.000 0.761 91 A CB -1.200 17.725 19.000 -0.125 0.000 0.986 91 A HN 1.612 nan 8.150 nan 0.000 0.510 92 G N 2.088 110.910 108.800 0.037 0.000 2.176 92 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.232 92 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.232 92 G C 0.559 175.438 174.900 -0.036 0.000 0.986 92 G CA 0.304 45.400 45.100 -0.007 0.000 0.643 92 G HN 1.099 nan 8.290 nan 0.000 0.522 93 S N -0.231 115.473 115.700 0.007 0.000 2.634 93 S HA 0.589 5.056 4.470 -0.004 0.000 0.261 93 S C 0.984 175.516 174.600 -0.113 0.000 1.271 93 S CA 0.457 58.636 58.200 -0.036 0.000 0.985 93 S CB 1.272 64.450 63.200 -0.037 0.000 0.968 93 S HN 1.094 nan 8.310 nan 0.000 0.568 94 S N 0.341 115.982 115.700 -0.097 0.000 2.573 94 S HA -0.005 4.463 4.470 -0.004 0.000 0.297 94 S C 0.615 175.171 174.600 -0.073 0.000 1.280 94 S CA -0.105 58.068 58.200 -0.046 0.000 1.061 94 S CB -0.631 62.624 63.200 0.091 0.000 0.812 94 S HN 0.560 nan 8.310 nan 0.000 0.500 95 I N 0.743 121.276 120.570 -0.061 0.000 3.947 95 I HA 0.442 4.610 4.170 -0.004 0.000 0.327 95 I C -0.399 175.668 176.117 -0.082 0.000 1.519 95 I CA -0.459 60.763 61.300 -0.129 0.000 1.122 95 I CB 0.453 38.299 38.000 -0.257 0.000 1.146 95 I HN 0.293 nan 8.210 nan 0.000 0.442 96 D N 4.264 124.659 120.400 -0.009 0.000 2.845 96 D HA 0.401 5.038 4.640 -0.004 0.000 0.235 96 D C -0.399 175.925 176.300 0.040 0.000 1.158 96 D CA 0.308 54.308 54.000 0.001 0.000 0.990 96 D CB 0.737 41.538 40.800 0.003 0.000 1.094 96 D HN 0.273 nan 8.370 nan 0.000 0.486 97 L N -2.162 119.089 121.223 0.048 0.000 2.671 97 L HA 0.592 4.930 4.340 -0.004 0.000 0.259 97 L C -2.940 173.969 176.870 0.066 0.000 1.021 97 L CA -2.481 52.406 54.840 0.078 0.000 0.871 97 L CB -0.448 41.696 42.059 0.142 0.000 1.472 97 L HN -0.309 nan 8.230 nan 0.000 0.410 98 P HA 0.215 nan 4.420 nan 0.000 0.267 98 P C 0.974 178.334 177.300 0.101 0.000 1.200 98 P CA -0.371 62.764 63.100 0.058 0.000 0.772 98 P CB 0.610 32.343 31.700 0.054 0.000 0.855 99 L N 3.392 124.657 121.223 0.070 0.000 2.021 99 L HA -0.235 4.102 4.340 -0.004 0.000 0.215 99 L C 1.810 178.805 176.870 0.209 0.000 1.074 99 L CA 2.080 56.994 54.840 0.122 0.000 0.760 99 L CB -1.116 40.974 42.059 0.052 0.000 0.889 99 L HN 0.285 nan 8.230 nan 0.000 0.433 100 L N -0.443 120.865 121.223 0.142 0.000 2.131 100 L HA -0.175 4.162 4.340 -0.004 0.000 0.210 100 L C 2.521 179.476 176.870 0.141 0.000 1.092 100 L CA 1.568 56.494 54.840 0.142 0.000 0.759 100 L CB -0.858 41.270 42.059 0.114 0.000 0.903 100 L HN 0.398 nan 8.230 nan 0.000 0.435 101 E N -1.980 118.305 120.200 0.141 0.000 2.072 101 E HA -0.268 4.079 4.350 -0.004 0.000 0.191 101 E C 1.964 178.655 176.600 0.152 0.000 0.985 101 E CA 1.199 57.674 56.400 0.125 0.000 0.801 101 E CB -0.289 29.480 29.700 0.116 0.000 0.750 101 E HN 0.569 nan 8.360 nan 0.000 0.452 102 W N 1.805 123.122 121.300 0.028 0.000 2.335 102 W HA -0.205 4.453 4.660 -0.004 0.000 0.311 102 W C 1.817 178.298 176.519 -0.063 0.000 1.213 102 W CA 1.465 58.840 57.345 0.050 0.000 1.274 102 W CB -0.396 29.072 29.460 0.013 0.000 1.148 102 W HN -0.036 nan 8.180 nan 0.000 0.498 103 L N -0.462 120.694 121.223 -0.111 0.000 2.046 103 L HA -0.249 4.088 4.340 -0.004 0.000 0.208 103 L C 2.425 179.068 176.870 -0.379 0.000 1.077 103 L CA 1.937 56.483 54.840 -0.491 0.000 0.747 103 L CB -1.325 40.574 42.059 -0.267 0.000 0.896 103 L HN -0.080 nan 8.230 nan 0.000 0.432 104 T N -1.007 113.508 114.554 -0.064 0.000 2.857 104 T HA -0.186 4.161 4.350 -0.004 0.000 0.266 104 T C 1.927 176.573 174.700 -0.091 0.000 1.048 104 T CA 1.315 63.461 62.100 0.076 0.000 1.139 104 T CB 0.024 68.991 68.868 0.165 0.000 0.874 104 T HN 0.239 nan 8.240 nan 0.000 0.455 105 K N -0.931 119.339 120.400 -0.216 0.000 2.166 105 K HA 0.057 4.374 4.320 -0.004 0.000 0.201 105 K C 1.387 177.558 176.600 -0.715 0.000 1.052 105 K CA 0.730 56.783 56.287 -0.391 0.000 0.969 105 K CB 0.150 32.416 32.500 -0.391 0.000 0.761 105 K HN 0.322 nan 8.250 nan 0.000 0.459 106 Y N -0.314 119.566 120.300 -0.700 0.000 2.624 106 Y HA 0.106 4.652 4.550 -0.008 0.000 0.260 106 Y C 2.447 177.537 175.900 -1.350 0.000 1.090 106 Y CA 0.814 58.222 58.100 -1.153 0.000 1.347 106 Y CB -0.285 37.245 38.460 -1.550 0.000 1.349 106 Y HN -0.088 nan 8.280 nan 0.000 0.502 107 T N 0.924 114.707 114.554 -1.286 0.000 2.652 107 T HA -0.181 4.166 4.350 -0.004 0.000 0.267 107 T C 1.764 176.014 174.700 -0.750 0.000 1.039 107 T CA 1.960 63.446 62.100 -1.025 0.000 1.153 107 T CB -0.784 67.338 68.868 -1.245 0.000 0.863 107 T HN 0.157 nan 8.240 nan 0.000 0.428 108 F N 1.164 120.650 119.950 -0.772 0.000 2.163 108 F HA 0.020 4.588 4.527 0.069 0.000 0.297 108 F C -0.504 174.701 175.800 -0.991 0.000 1.094 108 F CA 0.341 57.706 58.000 -1.059 0.000 1.290 108 F CB -1.288 36.839 39.000 -1.454 0.000 1.017 108 F HN 0.168 nan 8.300 nan 0.000 0.483 109 P HA -0.199 nan 4.420 nan 0.000 0.216 109 P C 1.357 178.627 177.300 -0.050 0.000 1.150 109 P CA 2.060 65.029 63.100 -0.218 0.000 0.837 109 P CB -0.183 31.412 31.700 -0.174 0.000 0.786 110 A N 0.230 122.996 122.820 -0.090 0.000 1.858 110 A HA -0.235 4.083 4.320 -0.004 0.000 0.216 110 A C 2.166 180.001 177.584 0.418 0.000 1.190 110 A CA 1.689 53.846 52.037 0.199 0.000 0.617 110 A CB -1.252 17.954 19.000 0.344 0.000 0.827 110 A HN 0.175 nan 8.150 nan 0.000 0.443 111 E N -1.341 118.963 120.200 0.173 0.000 2.077 111 E HA -0.252 4.095 4.350 -0.004 0.000 0.193 111 E C 1.964 178.858 176.600 0.490 0.000 0.989 111 E CA 1.401 57.911 56.400 0.184 0.000 0.800 111 E CB -0.367 29.201 29.700 -0.220 0.000 0.746 111 E HN 0.838 nan 8.360 nan 0.000 0.452 112 H N 1.324 120.481 119.070 0.145 0.000 2.422 112 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 112 H C 1.934 177.498 175.328 0.394 0.000 1.098 112 H CA 1.557 57.871 56.048 0.443 0.000 1.315 112 H CB 0.032 29.989 29.762 0.325 0.000 1.382 112 H HN -0.078 nan 8.280 nan 0.000 0.523 113 R N -0.773 119.860 120.500 0.221 0.000 2.285 113 R HA -0.073 4.264 4.340 -0.004 0.000 0.213 113 R C 1.051 177.355 176.300 0.007 0.000 1.068 113 R CA 0.659 56.727 56.100 -0.053 0.000 1.004 113 R CB -0.232 29.882 30.300 -0.309 0.000 0.873 113 R HN 0.349 nan 8.270 nan 0.000 0.467 114 F N 0.653 120.655 119.950 0.085 0.000 2.771 114 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 114 F C 1.995 177.539 175.800 -0.427 0.000 1.177 114 F CA 0.570 58.573 58.000 0.005 0.000 1.450 114 F CB 0.138 39.273 39.000 0.225 0.000 1.114 114 F HN 0.073 nan 8.300 nan 0.000 0.587 115 Q N -0.202 119.286 119.800 -0.520 0.000 2.226 115 Q HA -0.164 4.173 4.340 -0.004 0.000 0.204 115 Q C 0.918 176.814 176.000 -0.174 0.000 0.975 115 Q CA 0.580 56.134 55.803 -0.414 0.000 0.866 115 Q CB -0.213 28.353 28.738 -0.287 0.000 0.915 115 Q HN 0.177 nan 8.270 nan 0.000 0.440 116 N N 1.072 119.685 118.700 -0.146 0.000 2.402 116 N HA -0.017 4.720 4.740 -0.004 0.000 0.252 116 N C 0.373 175.852 175.510 -0.052 0.000 1.118 116 N CA 0.050 53.048 53.050 -0.086 0.000 0.945 116 N CB 0.926 39.351 38.487 -0.102 0.000 1.147 116 N HN 0.092 nan 8.380 nan 0.000 0.495 117 I N 3.568 124.125 120.570 -0.022 0.000 2.493 117 I HA -0.166 4.002 4.170 -0.004 0.000 0.254 117 I C 1.176 177.286 176.117 -0.011 0.000 1.160 117 I CA 1.152 62.457 61.300 0.007 0.000 1.445 117 I CB 0.128 38.149 38.000 0.036 0.000 1.086 117 I HN 0.497 nan 8.210 nan 0.000 0.433 118 D N -0.521 119.871 120.400 -0.013 0.000 2.123 118 D HA -0.178 4.460 4.640 -0.004 0.000 0.200 118 D C 1.891 178.164 176.300 -0.045 0.000 0.976 118 D CA 1.076 55.066 54.000 -0.015 0.000 0.831 118 D CB -0.223 40.577 40.800 0.001 0.000 0.974 118 D HN 0.316 nan 8.370 nan 0.000 0.469 119 F N 1.616 121.425 119.950 -0.235 0.000 2.095 119 F HA -0.180 4.342 4.527 -0.008 0.000 0.298 119 F C 2.138 177.614 175.800 -0.540 0.000 1.104 119 F CA 1.532 59.313 58.000 -0.365 0.000 1.232 119 F CB -0.643 38.090 39.000 -0.445 0.000 0.987 119 F HN -0.045 nan 8.300 nan 0.000 0.475 120 A N -0.052 122.399 122.820 -0.616 0.000 1.873 120 A HA -0.319 3.998 4.320 -0.004 0.000 0.218 120 A C 2.252 179.611 177.584 -0.375 0.000 1.193 120 A CA 2.097 53.732 52.037 -0.671 0.000 0.629 120 A CB -1.287 17.654 19.000 -0.098 0.000 0.826 120 A HN 0.581 nan 8.150 nan 0.000 0.447 121 E N -0.456 119.666 120.200 -0.130 0.000 2.058 121 E HA -0.300 4.047 4.350 -0.004 0.000 0.194 121 E C 1.990 178.549 176.600 -0.067 0.000 0.997 121 E CA 1.714 58.108 56.400 -0.009 0.000 0.801 121 E CB -0.177 29.532 29.700 0.014 0.000 0.746 121 E HN 0.663 nan 8.360 nan 0.000 0.450 122 E N 0.196 120.298 120.200 -0.164 0.000 2.021 122 E HA -0.211 4.136 4.350 -0.004 0.000 0.200 122 E C 1.998 178.470 176.600 -0.213 0.000 1.015 122 E CA 2.327 58.623 56.400 -0.174 0.000 0.824 122 E CB -0.530 29.050 29.700 -0.200 0.000 0.762 122 E HN 0.193 nan 8.360 nan 0.000 0.454 123 V N 0.058 119.714 119.914 -0.430 0.000 2.261 123 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 123 V C 2.349 178.411 176.094 -0.053 0.000 1.047 123 V CA 2.173 64.290 62.300 -0.304 0.000 1.015 123 V CB -0.904 30.597 31.823 -0.538 0.000 0.642 123 V HN 0.334 nan 8.190 nan 0.000 0.446 124 Y N 1.308 121.579 120.300 -0.049 0.000 2.181 124 Y HA -0.202 4.343 4.550 -0.009 0.000 0.288 124 Y C 2.877 178.701 175.900 -0.126 0.000 1.146 124 Y CA 1.439 59.496 58.100 -0.071 0.000 1.164 124 Y CB -1.694 36.753 38.460 -0.021 0.000 0.982 124 Y HN 0.258 nan 8.280 nan 0.000 0.515 125 T N 0.415 115.010 114.554 0.068 0.000 2.665 125 T HA -0.195 4.152 4.350 -0.004 0.000 0.268 125 T C 2.070 176.640 174.700 -0.218 0.000 1.035 125 T CA 1.488 63.568 62.100 -0.033 0.000 1.151 125 T CB -0.108 68.784 68.868 0.040 0.000 0.862 125 T HN 0.172 nan 8.240 nan 0.000 0.438 126 R N 0.463 120.883 120.500 -0.134 0.000 2.081 126 R HA 0.046 4.383 4.340 -0.004 0.000 0.235 126 R C 2.580 178.702 176.300 -0.296 0.000 1.131 126 R CA 0.738 56.755 56.100 -0.138 0.000 0.960 126 R CB -1.403 28.936 30.300 0.065 0.000 0.856 126 R HN 0.339 nan 8.270 nan 0.000 0.436 127 V N 0.772 120.473 119.914 -0.355 0.000 2.453 127 V HA -0.143 3.975 4.120 -0.004 0.000 0.247 127 V C 2.303 178.159 176.094 -0.398 0.000 1.048 127 V CA 1.253 63.152 62.300 -0.668 0.000 1.049 127 V CB -0.084 31.429 31.823 -0.518 0.000 0.672 127 V HN 0.013 nan 8.190 nan 0.000 0.457 128 V N 0.344 120.078 119.914 -0.300 0.000 2.343 128 V HA -0.235 3.882 4.120 -0.004 0.000 0.247 128 V C 2.624 178.518 176.094 -0.333 0.000 1.051 128 V CA 2.465 64.625 62.300 -0.233 0.000 1.036 128 V CB -0.832 30.864 31.823 -0.211 0.000 0.654 128 V HN 0.496 nan 8.190 nan 0.000 0.451 129 R N -0.327 119.830 120.500 -0.572 0.000 2.081 129 R HA -0.185 4.153 4.340 -0.004 0.000 0.235 129 R C 2.519 178.659 176.300 -0.267 0.000 1.131 129 R CA 1.662 57.408 56.100 -0.590 0.000 0.960 129 R CB -0.349 29.415 30.300 -0.892 0.000 0.856 129 R HN 0.297 nan 8.270 nan 0.000 0.436 130 R N 0.735 121.021 120.500 -0.357 0.000 2.066 130 R HA -0.087 4.250 4.340 -0.004 0.000 0.232 130 R C 2.261 178.380 176.300 -0.301 0.000 1.131 130 R CA 2.361 58.225 56.100 -0.394 0.000 0.955 130 R CB -0.831 29.080 30.300 -0.649 0.000 0.851 130 R HN 0.364 nan 8.270 nan 0.000 0.432 131 T N -0.819 113.590 114.554 -0.242 0.000 2.746 131 T HA -0.109 4.239 4.350 -0.004 0.000 0.267 131 T C 2.072 176.750 174.700 -0.037 0.000 1.039 131 T CA 1.385 63.428 62.100 -0.094 0.000 1.142 131 T CB -0.558 68.284 68.868 -0.042 0.000 0.866 131 T HN 0.189 nan 8.240 nan 0.000 0.444 132 L N 1.684 122.895 121.223 -0.020 0.000 2.012 132 L HA -0.144 4.193 4.340 -0.004 0.000 0.210 132 L C 2.964 179.837 176.870 0.004 0.000 1.073 132 L CA 2.221 57.070 54.840 0.015 0.000 0.748 132 L CB -0.543 41.570 42.059 0.090 0.000 0.891 132 L HN 0.503 nan 8.230 nan 0.000 0.431 133 K N -0.826 119.610 120.400 0.059 0.000 2.442 133 K HA -0.107 4.210 4.320 -0.004 0.000 0.198 133 K C 0.984 177.596 176.600 0.020 0.000 1.042 133 K CA 1.170 57.478 56.287 0.036 0.000 0.958 133 K CB -0.186 32.397 32.500 0.139 0.000 0.766 133 K HN 0.386 nan 8.250 nan 0.000 0.474 134 N N 0.593 119.308 118.700 0.025 0.000 2.251 134 N HA 0.050 4.788 4.740 -0.004 0.000 0.217 134 N C 0.155 175.706 175.510 0.069 0.000 1.124 134 N CA 0.635 53.729 53.050 0.074 0.000 0.843 134 N CB 1.166 39.737 38.487 0.139 0.000 1.024 134 N HN 0.546 nan 8.380 nan 0.000 0.501 135 G N 0.822 109.641 108.800 0.032 0.000 2.176 135 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.253 135 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.253 135 G C 0.194 175.098 174.900 0.006 0.000 0.979 135 G CA 0.086 45.204 45.100 0.029 0.000 0.641 135 G HN 0.278 nan 8.290 nan 0.000 0.530 136 T N 1.932 116.483 114.554 -0.004 0.000 2.738 136 T HA 0.435 4.783 4.350 -0.004 0.000 0.294 136 T C 1.710 176.384 174.700 -0.044 0.000 0.914 136 T CA 0.730 62.811 62.100 -0.031 0.000 1.052 136 T CB 0.992 69.837 68.868 -0.037 0.000 0.897 136 T HN 0.602 nan 8.240 nan 0.000 0.522 137 T N -0.085 114.435 114.554 -0.057 0.000 3.051 137 T HA 0.112 4.460 4.350 -0.004 0.000 0.255 137 T C 0.800 175.458 174.700 -0.069 0.000 1.085 137 T CA 0.022 62.087 62.100 -0.058 0.000 1.109 137 T CB 0.283 69.109 68.868 -0.068 0.000 0.921 137 T HN 0.445 nan 8.240 nan 0.000 0.488 138 T N 2.010 116.512 114.554 -0.088 0.000 2.881 138 T HA 0.742 5.090 4.350 -0.004 0.000 0.291 138 T C -0.989 173.620 174.700 -0.151 0.000 0.990 138 T CA -0.621 61.417 62.100 -0.104 0.000 0.976 138 T CB 1.566 70.387 68.868 -0.079 0.000 0.970 138 T HN 0.472 nan 8.240 nan 0.000 0.438 139 A N 1.442 124.119 122.820 -0.238 0.000 2.371 139 A HA 0.664 4.981 4.320 -0.004 0.000 0.311 139 A C -0.273 177.043 177.584 -0.448 0.000 1.068 139 A CA -0.668 51.090 52.037 -0.466 0.000 0.744 139 A CB 1.117 19.592 19.000 -0.874 0.000 1.239 139 A HN 0.913 nan 8.150 nan 0.000 0.435 140 C N 3.563 122.661 119.300 -0.338 0.000 2.206 140 C HA 0.621 5.078 4.460 -0.004 0.000 0.324 140 C C -0.705 174.191 174.990 -0.157 0.000 1.120 140 C CA -0.583 58.360 59.018 -0.126 0.000 1.546 140 C CB -2.168 25.544 27.740 -0.048 0.000 2.023 140 C HN 0.671 nan 8.230 nan 0.000 0.448 141 Y N 3.665 123.984 120.300 0.032 0.000 2.304 141 Y HA 0.461 5.007 4.550 -0.007 0.000 0.328 141 Y C 0.377 176.289 175.900 0.021 0.000 1.123 141 Y CA -0.506 57.589 58.100 -0.008 0.000 1.218 141 Y CB 0.722 39.153 38.460 -0.049 0.000 1.207 141 Y HN 0.516 nan 8.280 nan 0.000 0.495 142 F N 1.720 121.624 119.950 -0.076 0.000 2.404 142 F HA 0.515 5.031 4.527 -0.019 0.000 0.345 142 F C 0.629 176.435 175.800 0.010 0.000 1.110 142 F CA -0.433 57.515 58.000 -0.087 0.000 1.130 142 F CB 0.991 39.819 39.000 -0.286 0.000 1.129 142 F HN 0.619 nan 8.300 nan 0.000 0.500 143 A N 2.081 124.957 122.820 0.093 0.000 3.658 143 A HA 0.753 5.070 4.320 -0.004 0.000 0.188 143 A C 0.322 177.973 177.584 0.113 0.000 1.601 143 A CA 0.492 52.564 52.037 0.059 0.000 1.765 143 A CB -0.029 18.941 19.000 -0.051 0.000 1.546 143 A HN 0.640 nan 8.150 nan 0.000 0.555 144 T N -2.736 111.873 114.554 0.092 0.000 2.773 144 T HA 0.480 4.828 4.350 -0.004 0.000 0.278 144 T C 1.130 175.841 174.700 0.019 0.000 1.011 144 T CA 0.187 62.387 62.100 0.166 0.000 1.014 144 T CB 0.433 69.481 68.868 0.300 0.000 1.293 144 T HN 1.016 nan 8.240 nan 0.000 0.554 145 I N -1.519 118.986 120.570 -0.108 0.000 2.756 145 I HA 0.119 4.287 4.170 -0.004 0.000 0.262 145 I C 0.275 176.248 176.117 -0.240 0.000 1.225 145 I CA 0.269 61.406 61.300 -0.271 0.000 1.472 145 I CB -1.040 36.677 38.000 -0.472 0.000 1.094 145 I HN 0.506 nan 8.210 nan 0.000 0.454 146 H N 1.715 120.839 119.070 0.089 0.000 2.955 146 H HA 0.171 4.734 4.556 0.011 0.000 0.290 146 H C 1.256 176.633 175.328 0.081 0.000 1.047 146 H CA 0.149 56.264 56.048 0.113 0.000 1.484 146 H CB 0.737 30.619 29.762 0.200 0.000 1.501 146 H HN 0.028 nan 8.280 nan 0.000 0.521 147 T N 2.112 116.766 114.554 0.167 0.000 2.737 147 T HA -0.156 4.192 4.350 -0.004 0.000 0.265 147 T C 1.258 176.112 174.700 0.257 0.000 1.038 147 T CA 1.526 63.728 62.100 0.170 0.000 1.144 147 T CB -0.055 68.930 68.868 0.193 0.000 0.866 147 T HN 0.625 nan 8.240 nan 0.000 0.434 148 D N 0.837 121.378 120.400 0.235 0.000 2.144 148 D HA -0.011 4.626 4.640 -0.004 0.000 0.200 148 D C 2.423 178.872 176.300 0.249 0.000 0.978 148 D CA 0.836 54.967 54.000 0.219 0.000 0.833 148 D CB -0.392 40.508 40.800 0.166 0.000 0.961 148 D HN 0.217 nan 8.370 nan 0.000 0.470 149 S N -0.159 115.715 115.700 0.291 0.000 2.383 149 S HA -0.074 4.393 4.470 -0.004 0.000 0.227 149 S C 2.125 176.972 174.600 0.413 0.000 1.026 149 S CA 0.748 59.174 58.200 0.375 0.000 0.981 149 S CB -0.058 63.416 63.200 0.457 0.000 0.818 149 S HN 0.165 nan 8.310 nan 0.000 0.472 150 S N 1.922 117.802 115.700 0.300 0.000 2.368 150 S HA 0.048 4.515 4.470 -0.004 0.000 0.225 150 S C 1.779 176.544 174.600 0.275 0.000 1.030 150 S CA 0.836 59.142 58.200 0.176 0.000 0.999 150 S CB -0.415 62.744 63.200 -0.068 0.000 0.844 150 S HN 0.373 nan 8.310 nan 0.000 0.459 151 L N 0.829 122.277 121.223 0.374 0.000 2.127 151 L HA -0.111 4.226 4.340 -0.004 0.000 0.211 151 L C 2.352 179.349 176.870 0.212 0.000 1.089 151 L CA 0.650 55.679 54.840 0.316 0.000 0.757 151 L CB -0.488 41.733 42.059 0.271 0.000 0.899 151 L HN 0.280 nan 8.230 nan 0.000 0.434 152 L N -0.262 121.088 121.223 0.212 0.000 2.083 152 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 152 L C 2.274 179.208 176.870 0.108 0.000 1.083 152 L CA 1.519 56.473 54.840 0.190 0.000 0.752 152 L CB -0.449 41.763 42.059 0.255 0.000 0.899 152 L HN 0.142 nan 8.230 nan 0.000 0.433 153 L N -0.088 121.112 121.223 -0.038 0.000 2.046 153 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 153 L C 2.506 179.256 176.870 -0.201 0.000 1.077 153 L CA 2.116 56.733 54.840 -0.372 0.000 0.747 153 L CB -1.198 40.283 42.059 -0.963 0.000 0.896 153 L HN 0.264 nan 8.230 nan 0.000 0.432 154 A N -0.792 121.973 122.820 -0.092 0.000 1.908 154 A HA -0.299 4.019 4.320 -0.004 0.000 0.218 154 A C 2.116 179.514 177.584 -0.310 0.000 1.181 154 A CA 2.002 53.954 52.037 -0.141 0.000 0.627 154 A CB -1.091 17.915 19.000 0.011 0.000 0.818 154 A HN 0.591 nan 8.150 nan 0.000 0.445 155 D N -0.504 119.829 120.400 -0.112 0.000 2.144 155 D HA -0.086 4.551 4.640 -0.004 0.000 0.200 155 D C 1.720 177.974 176.300 -0.077 0.000 0.978 155 D CA 1.181 55.142 54.000 -0.066 0.000 0.833 155 D CB -0.166 40.711 40.800 0.127 0.000 0.961 155 D HN 0.505 nan 8.370 nan 0.000 0.470 156 I N 0.216 120.775 120.570 -0.019 0.000 2.202 156 I HA -0.229 3.938 4.170 -0.004 0.000 0.242 156 I C 2.529 178.718 176.117 0.119 0.000 1.091 156 I CA 1.522 62.869 61.300 0.078 0.000 1.368 156 I CB -0.707 37.378 38.000 0.142 0.000 1.058 156 I HN 0.197 nan 8.210 nan 0.000 0.410 157 T N -1.879 112.675 114.554 -0.000 0.000 2.759 157 T HA -0.288 4.059 4.350 -0.004 0.000 0.269 157 T C 1.514 176.200 174.700 -0.023 0.000 1.042 157 T CA 1.982 64.098 62.100 0.026 0.000 1.140 157 T CB -0.591 68.267 68.868 -0.017 0.000 0.864 157 T HN 0.369 nan 8.240 nan 0.000 0.455 158 D N 1.070 121.360 120.400 -0.184 0.000 2.144 158 D HA -0.076 4.561 4.640 -0.004 0.000 0.200 158 D C 2.216 178.459 176.300 -0.094 0.000 0.978 158 D CA 1.114 54.986 54.000 -0.213 0.000 0.833 158 D CB -0.268 40.255 40.800 -0.461 0.000 0.961 158 D HN 0.536 nan 8.370 nan 0.000 0.470 159 K N -0.865 119.470 120.400 -0.108 0.000 2.032 159 K HA -0.151 4.166 4.320 -0.004 0.000 0.209 159 K C 1.604 178.040 176.600 -0.273 0.000 1.048 159 K CA 1.228 57.385 56.287 -0.217 0.000 0.927 159 K CB -0.256 32.035 32.500 -0.349 0.000 0.712 159 K HN 0.212 nan 8.250 nan 0.000 0.441 160 F N -0.550 119.408 119.950 0.013 0.000 2.664 160 F HA 0.181 4.705 4.527 -0.005 0.000 0.296 160 F C 1.427 177.254 175.800 0.045 0.000 1.125 160 F CA 0.712 58.752 58.000 0.067 0.000 1.444 160 F CB 0.822 39.881 39.000 0.098 0.000 1.114 160 F HN 0.366 nan 8.300 nan 0.000 0.576 161 G N 0.745 109.626 108.800 0.136 0.000 2.131 161 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.223 161 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.223 161 G C 0.108 175.041 174.900 0.055 0.000 0.990 161 G CA -0.159 44.982 45.100 0.069 0.000 0.671 161 G HN 0.371 nan 8.290 nan 0.000 0.521 162 Q N 0.124 119.967 119.800 0.072 0.000 2.288 162 Q HA 0.484 4.821 4.340 -0.004 0.000 0.254 162 Q C 0.785 176.775 176.000 -0.017 0.000 0.932 162 Q CA -0.740 55.085 55.803 0.037 0.000 0.902 162 Q CB 0.530 29.314 28.738 0.076 0.000 1.203 162 Q HN 0.476 nan 8.270 nan 0.000 0.415 163 R N 2.091 122.562 120.500 -0.049 0.000 2.438 163 R HA 0.558 4.895 4.340 -0.004 0.000 0.287 163 R C -1.496 174.725 176.300 -0.132 0.000 1.077 163 R CA 0.343 56.381 56.100 -0.104 0.000 1.034 163 R CB 0.675 30.914 30.300 -0.102 0.000 0.993 163 R HN 0.649 nan 8.270 nan 0.000 0.459 164 A N 3.864 126.557 122.820 -0.211 0.000 2.608 164 A HA 0.519 4.836 4.320 -0.004 0.000 0.292 164 A C -1.829 175.551 177.584 -0.340 0.000 1.066 164 A CA -0.761 51.168 52.037 -0.180 0.000 0.676 164 A CB 0.931 19.942 19.000 0.018 0.000 1.277 164 A HN 0.602 nan 8.150 nan 0.000 0.413 165 F N 0.546 120.455 119.950 -0.069 0.000 2.443 165 F HA 0.597 5.122 4.527 -0.004 0.000 0.335 165 F C 0.101 175.938 175.800 0.062 0.000 1.104 165 F CA -0.488 57.492 58.000 -0.034 0.000 1.013 165 F CB 2.355 41.294 39.000 -0.101 0.000 1.136 165 F HN 0.300 nan 8.300 nan 0.000 0.470 166 V N 2.410 122.489 119.914 0.275 0.000 2.409 166 V HA 0.691 4.808 4.120 -0.004 0.000 0.291 166 V C 0.041 176.334 176.094 0.331 0.000 1.020 166 V CA -0.784 61.679 62.300 0.271 0.000 0.848 166 V CB 1.538 33.497 31.823 0.227 0.000 0.990 166 V HN 0.888 nan 8.190 nan 0.000 0.430 167 G N 3.670 112.529 108.800 0.100 0.000 2.502 167 G HA2 0.435 4.393 3.960 -0.004 0.000 0.311 167 G HA3 0.435 4.393 3.960 -0.004 0.000 0.311 167 G C -0.454 174.231 174.900 -0.359 0.000 1.270 167 G CA -0.555 44.492 45.100 -0.089 0.000 0.948 167 G HN 0.556 nan 8.290 nan 0.000 0.487 168 K N 3.250 123.154 120.400 -0.828 0.000 2.412 168 K HA 0.158 4.475 4.320 -0.004 0.000 0.281 168 K C 0.006 176.380 176.600 -0.377 0.000 1.027 168 K CA -0.182 55.650 56.287 -0.759 0.000 0.989 168 K CB 0.869 32.616 32.500 -1.255 0.000 0.935 168 K HN 0.151 nan 8.250 nan 0.000 0.475 169 V N 4.122 123.917 119.914 -0.198 0.000 2.775 169 V HA 0.098 4.215 4.120 -0.004 0.000 0.299 169 V C 0.140 176.197 176.094 -0.063 0.000 1.062 169 V CA -0.664 61.591 62.300 -0.074 0.000 1.063 169 V CB 1.043 32.947 31.823 0.136 0.000 0.994 169 V HN 0.826 nan 8.190 nan 0.000 0.483 170 C N 6.549 125.848 119.300 -0.002 0.000 2.321 170 C HA 0.736 5.193 4.460 -0.004 0.000 0.323 170 C C -0.107 174.914 174.990 0.052 0.000 1.191 170 C CA -0.718 58.303 59.018 0.004 0.000 1.455 170 C CB -0.523 27.228 27.740 0.018 0.000 2.083 170 C HN 0.901 nan 8.230 nan 0.000 0.442 171 M N 2.467 122.071 119.600 0.005 0.000 2.224 171 M HA 0.424 4.902 4.480 -0.004 0.000 0.281 171 M C -0.491 175.794 176.300 -0.025 0.000 1.025 171 M CA -0.246 55.070 55.300 0.027 0.000 0.954 171 M CB 1.745 34.389 32.600 0.073 0.000 1.639 171 M HN 0.509 nan 8.290 nan 0.000 0.461 172 D N 3.350 123.752 120.400 0.004 0.000 2.424 172 D HA 0.310 4.947 4.640 -0.004 0.000 0.220 172 D C -0.508 175.786 176.300 -0.009 0.000 1.150 172 D CA 0.070 54.062 54.000 -0.012 0.000 0.831 172 D CB 0.483 41.284 40.800 0.002 0.000 0.981 172 D HN 0.618 nan 8.370 nan 0.000 0.500 173 L N 0.317 121.541 121.223 0.001 0.000 2.476 173 L HA 0.418 4.755 4.340 -0.004 0.000 0.269 173 L C -0.942 175.929 176.870 0.003 0.000 0.965 173 L CA -0.580 54.262 54.840 0.004 0.000 0.845 173 L CB 1.988 44.061 42.059 0.024 0.000 1.259 173 L HN -0.159 nan 8.230 nan 0.000 0.403 174 N N 1.621 120.307 118.700 -0.023 0.000 2.976 174 N HA 0.096 4.834 4.740 -0.004 0.000 0.220 174 N C -0.119 175.370 175.510 -0.035 0.000 1.428 174 N CA -0.178 52.847 53.050 -0.042 0.000 0.748 174 N CB 0.972 39.382 38.487 -0.128 0.000 1.484 174 N HN 0.494 nan 8.380 nan 0.000 0.578 175 D N -0.308 120.090 120.400 -0.003 0.000 2.117 175 D HA -0.137 4.500 4.640 -0.004 0.000 0.198 175 D C 1.682 177.990 176.300 0.014 0.000 0.982 175 D CA 1.470 55.469 54.000 -0.003 0.000 0.828 175 D CB 0.147 40.953 40.800 0.010 0.000 0.967 175 D HN 0.600 nan 8.370 nan 0.000 0.464 176 T N -1.718 112.874 114.554 0.064 0.000 2.915 176 T HA -0.158 4.189 4.350 -0.004 0.000 0.269 176 T C 0.456 175.265 174.700 0.181 0.000 1.071 176 T CA 0.550 62.730 62.100 0.134 0.000 1.132 176 T CB -0.111 68.894 68.868 0.227 0.000 0.878 176 T HN 0.074 nan 8.240 nan 0.000 0.479 177 F N 0.900 120.773 119.950 -0.128 0.000 3.065 177 F HA 0.429 4.933 4.527 -0.038 0.000 0.383 177 F C -2.666 172.998 175.800 -0.227 0.000 1.259 177 F CA -2.044 55.846 58.000 -0.183 0.000 1.217 177 F CB 1.585 40.449 39.000 -0.228 0.000 2.042 177 F HN -0.075 nan 8.300 nan 0.000 0.641 178 P HA -0.122 nan 4.420 nan 0.000 0.225 178 P C 1.255 178.455 177.300 -0.167 0.000 1.148 178 P CA 1.096 64.097 63.100 -0.166 0.000 0.779 178 P CB 0.319 31.925 31.700 -0.157 0.000 0.780 179 E N -1.683 118.335 120.200 -0.305 0.000 2.274 179 E HA -0.113 4.234 4.350 -0.004 0.000 0.194 179 E C 0.181 176.779 176.600 -0.003 0.000 0.996 179 E CA 0.645 56.908 56.400 -0.228 0.000 0.840 179 E CB -0.397 29.014 29.700 -0.482 0.000 0.772 179 E HN 0.356 nan 8.360 nan 0.000 0.491 180 Y N 2.121 122.413 120.300 -0.013 0.000 2.804 180 Y HA 0.204 4.752 4.550 -0.003 0.000 0.330 180 Y C 0.012 175.887 175.900 -0.042 0.000 1.092 180 Y CA -0.425 57.711 58.100 0.060 0.000 1.315 180 Y CB -0.335 38.162 38.460 0.062 0.000 1.188 180 Y HN -0.160 nan 8.280 nan 0.000 0.512 181 K N 2.301 122.564 120.400 -0.228 0.000 2.735 181 K HA 0.480 4.798 4.320 -0.004 0.000 0.295 181 K C -1.713 174.789 176.600 -0.164 0.000 1.052 181 K CA -1.097 55.047 56.287 -0.239 0.000 0.853 181 K CB 1.520 33.944 32.500 -0.127 0.000 1.535 181 K HN 0.367 nan 8.250 nan 0.000 0.383 182 E N 0.724 120.848 120.200 -0.127 0.000 2.320 182 E HA 0.308 4.655 4.350 -0.004 0.000 0.264 182 E C -0.765 175.809 176.600 -0.042 0.000 0.923 182 E CA -1.235 55.119 56.400 -0.077 0.000 0.796 182 E CB 2.116 31.770 29.700 -0.077 0.000 1.262 182 E HN 0.695 nan 8.360 nan 0.000 0.428 183 T N -1.591 112.950 114.554 -0.022 0.000 2.860 183 T HA 0.049 4.396 4.350 -0.004 0.000 0.299 183 T C 1.107 175.804 174.700 -0.005 0.000 1.045 183 T CA -0.338 61.755 62.100 -0.011 0.000 1.071 183 T CB 1.007 69.874 68.868 -0.003 0.000 0.985 183 T HN 0.349 nan 8.240 nan 0.000 0.537 184 T N 0.550 115.105 114.554 0.001 0.000 2.684 184 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 184 T C 1.740 176.449 174.700 0.014 0.000 1.036 184 T CA 1.798 63.904 62.100 0.010 0.000 1.148 184 T CB -0.436 68.441 68.868 0.014 0.000 0.863 184 T HN 0.883 nan 8.240 nan 0.000 0.436 185 E N 1.129 121.336 120.200 0.013 0.000 2.051 185 E HA -0.229 4.118 4.350 -0.004 0.000 0.192 185 E C 2.270 178.881 176.600 0.018 0.000 0.991 185 E CA 1.409 57.819 56.400 0.017 0.000 0.799 185 E CB -0.173 29.536 29.700 0.015 0.000 0.748 185 E HN 0.648 nan 8.360 nan 0.000 0.449 186 E N 0.164 120.373 120.200 0.014 0.000 2.118 186 E HA -0.214 4.133 4.350 -0.004 0.000 0.195 186 E C 2.100 178.710 176.600 0.016 0.000 0.992 186 E CA 1.386 57.796 56.400 0.016 0.000 0.804 186 E CB -0.179 29.527 29.700 0.010 0.000 0.741 186 E HN 0.180 nan 8.360 nan 0.000 0.458 187 S N -0.106 115.598 115.700 0.008 0.000 2.356 187 S HA -0.122 4.346 4.470 -0.004 0.000 0.223 187 S C 1.958 176.573 174.600 0.024 0.000 1.032 187 S CA 1.178 59.381 58.200 0.005 0.000 1.005 187 S CB -0.264 62.936 63.200 -0.000 0.000 0.867 187 S HN 0.336 nan 8.310 nan 0.000 0.449 188 I N 1.269 121.857 120.570 0.030 0.000 2.099 188 I HA -0.240 3.928 4.170 -0.004 0.000 0.239 188 I C 2.580 178.726 176.117 0.047 0.000 1.066 188 I CA 1.524 62.847 61.300 0.039 0.000 1.324 188 I CB -0.382 37.639 38.000 0.036 0.000 1.037 188 I HN 0.246 nan 8.210 nan 0.000 0.401 189 K N 0.346 120.771 120.400 0.042 0.000 2.063 189 K HA -0.183 4.134 4.320 -0.004 0.000 0.208 189 K C 2.052 178.690 176.600 0.063 0.000 1.048 189 K CA 1.248 57.563 56.287 0.047 0.000 0.928 189 K CB -0.124 32.399 32.500 0.040 0.000 0.713 189 K HN 0.275 nan 8.250 nan 0.000 0.442 190 E N 0.093 120.331 120.200 0.063 0.000 2.285 190 E HA -0.066 4.281 4.350 -0.004 0.000 0.194 190 E C 1.923 178.596 176.600 0.123 0.000 0.997 190 E CA 0.956 57.407 56.400 0.084 0.000 0.845 190 E CB 0.008 29.745 29.700 0.060 0.000 0.782 190 E HN 0.295 nan 8.360 nan 0.000 0.491 191 T N 1.535 116.152 114.554 0.105 0.000 2.770 191 T HA -0.092 4.255 4.350 -0.004 0.000 0.263 191 T C 1.605 176.411 174.700 0.176 0.000 1.039 191 T CA 0.792 62.984 62.100 0.153 0.000 1.142 191 T CB -0.022 68.906 68.868 0.100 0.000 0.868 191 T HN 0.108 nan 8.240 nan 0.000 0.435 192 E N 1.135 121.402 120.200 0.112 0.000 2.097 192 E HA -0.185 4.163 4.350 -0.004 0.000 0.196 192 E C 2.316 178.969 176.600 0.088 0.000 1.000 192 E CA 1.100 57.551 56.400 0.085 0.000 0.804 192 E CB -0.234 29.502 29.700 0.059 0.000 0.740 192 E HN 0.419 nan 8.360 nan 0.000 0.454 193 R N -0.209 120.355 120.500 0.108 0.000 2.090 193 R HA -0.117 4.221 4.340 -0.004 0.000 0.228 193 R C 2.353 178.729 176.300 0.127 0.000 1.110 193 R CA 0.897 57.057 56.100 0.100 0.000 0.973 193 R CB -0.347 30.014 30.300 0.102 0.000 0.869 193 R HN 0.111 nan 8.270 nan 0.000 0.440 194 F N 0.994 120.971 119.950 0.044 0.000 2.046 194 F HA -0.218 4.313 4.527 0.007 0.000 0.297 194 F C 1.888 177.719 175.800 0.051 0.000 1.123 194 F CA 1.757 59.788 58.000 0.053 0.000 1.199 194 F CB -0.724 38.307 39.000 0.053 0.000 0.972 194 F HN -0.192 nan 8.300 nan 0.000 0.474 195 V N 0.081 119.933 119.914 -0.103 0.000 2.231 195 V HA -0.370 3.747 4.120 -0.004 0.000 0.248 195 V C 2.574 178.564 176.094 -0.175 0.000 1.054 195 V CA 2.297 64.478 62.300 -0.198 0.000 1.015 195 V CB -1.329 30.494 31.823 0.000 0.000 0.638 195 V HN 0.442 nan 8.190 nan 0.000 0.444 196 S N -0.674 114.981 115.700 -0.075 0.000 2.359 196 S HA -0.250 4.218 4.470 -0.004 0.000 0.224 196 S C 1.922 176.469 174.600 -0.087 0.000 1.035 196 S CA 1.842 60.006 58.200 -0.060 0.000 1.018 196 S CB -0.374 62.815 63.200 -0.018 0.000 0.876 196 S HN 0.696 nan 8.310 nan 0.000 0.448 197 E N 0.339 120.488 120.200 -0.085 0.000 2.204 197 E HA -0.086 4.262 4.350 -0.004 0.000 0.194 197 E C 2.003 178.524 176.600 -0.131 0.000 0.989 197 E CA 0.682 57.036 56.400 -0.077 0.000 0.824 197 E CB -0.170 29.523 29.700 -0.013 0.000 0.756 197 E HN 0.509 nan 8.360 nan 0.000 0.477 198 M N 0.696 120.164 119.600 -0.221 0.000 2.098 198 M HA -0.119 4.359 4.480 -0.004 0.000 0.262 198 M C 2.070 178.260 176.300 -0.185 0.000 1.072 198 M CA 1.278 56.453 55.300 -0.208 0.000 1.133 198 M CB 0.067 32.447 32.600 -0.366 0.000 1.344 198 M HN 0.046 nan 8.290 nan 0.000 0.414 199 L N 0.065 121.192 121.223 -0.160 0.000 2.081 199 L HA -0.277 4.061 4.340 -0.004 0.000 0.212 199 L C 2.435 179.218 176.870 -0.146 0.000 1.080 199 L CA 1.539 56.308 54.840 -0.119 0.000 0.754 199 L CB -0.894 41.117 42.059 -0.080 0.000 0.893 199 L HN 0.466 nan 8.230 nan 0.000 0.433 200 Q N -0.377 119.336 119.800 -0.145 0.000 2.364 200 Q HA -0.169 4.169 4.340 -0.004 0.000 0.209 200 Q C 1.964 177.841 176.000 -0.204 0.000 0.977 200 Q CA 0.798 56.519 55.803 -0.137 0.000 0.885 200 Q CB 0.104 28.780 28.738 -0.103 0.000 0.941 200 Q HN 0.318 nan 8.270 nan 0.000 0.464 201 K N 0.442 120.638 120.400 -0.340 0.000 2.296 201 K HA -0.057 4.260 4.320 -0.004 0.000 0.200 201 K C 0.476 176.765 176.600 -0.519 0.000 1.048 201 K CA 0.323 56.264 56.287 -0.577 0.000 0.966 201 K CB -0.067 31.693 32.500 -1.232 0.000 0.754 201 K HN 0.159 nan 8.250 nan 0.000 0.466 202 N N 0.413 118.907 118.700 -0.343 0.000 2.746 202 N HA -0.222 4.516 4.740 -0.004 0.000 0.250 202 N C -1.384 174.048 175.510 -0.130 0.000 1.055 202 N CA 0.369 53.309 53.050 -0.182 0.000 0.699 202 N CB -1.988 36.428 38.487 -0.119 0.000 0.919 202 N HN 0.222 nan 8.380 nan 0.000 0.548 203 Y N 0.047 120.324 120.300 -0.039 0.000 2.377 203 Y HA 0.109 4.656 4.550 -0.006 0.000 0.330 203 Y C 1.941 177.816 175.900 -0.042 0.000 1.108 203 Y CA -0.279 57.797 58.100 -0.041 0.000 1.308 203 Y CB 0.888 39.317 38.460 -0.052 0.000 1.216 203 Y HN 0.178 nan 8.280 nan 0.000 0.518 204 S N 2.273 118.063 115.700 0.150 0.000 2.402 204 S HA -0.130 4.337 4.470 -0.004 0.000 0.229 204 S C 1.587 176.201 174.600 0.022 0.000 1.021 204 S CA 1.312 59.550 58.200 0.063 0.000 0.974 204 S CB -0.047 63.183 63.200 0.049 0.000 0.800 204 S HN 0.645 nan 8.310 nan 0.000 0.484 205 R N -0.098 120.404 120.500 0.003 0.000 2.539 205 R HA 0.231 4.568 4.340 -0.004 0.000 0.342 205 R C -1.216 174.990 176.300 -0.158 0.000 0.941 205 R CA 0.121 56.176 56.100 -0.075 0.000 1.146 205 R CB 1.112 31.377 30.300 -0.060 0.000 1.541 205 R HN 0.116 nan 8.270 nan 0.000 0.525 206 V N 1.254 121.088 119.914 -0.134 0.000 2.495 206 V HA 0.483 4.600 4.120 -0.004 0.000 0.298 206 V C -0.445 175.575 176.094 -0.123 0.000 1.031 206 V CA -0.878 61.306 62.300 -0.192 0.000 0.871 206 V CB 1.870 33.546 31.823 -0.244 0.000 0.988 206 V HN 0.034 nan 8.190 nan 0.000 0.432 207 K N 4.627 124.890 120.400 -0.230 0.000 2.385 207 K HA 0.620 4.938 4.320 -0.004 0.000 0.248 207 K C -2.903 173.755 176.600 0.096 0.000 0.955 207 K CA -1.895 54.346 56.287 -0.077 0.000 0.816 207 K CB 2.846 35.277 32.500 -0.115 0.000 1.250 207 K HN 0.411 nan 8.250 nan 0.000 0.434 208 P HA 0.289 nan 4.420 nan 0.000 0.277 208 P C -0.974 176.509 177.300 0.304 0.000 1.240 208 P CA -0.367 62.831 63.100 0.164 0.000 0.798 208 P CB 1.029 32.688 31.700 -0.067 0.000 0.979 209 I N 1.268 122.032 120.570 0.324 0.000 2.534 209 I HA 0.219 4.386 4.170 -0.004 0.000 0.288 209 I C -0.913 175.279 176.117 0.126 0.000 1.077 209 I CA -1.268 60.151 61.300 0.199 0.000 1.051 209 I CB 2.096 40.154 38.000 0.096 0.000 1.234 209 I HN -0.055 nan 8.210 nan 0.000 0.425 210 V N 6.276 126.240 119.914 0.082 0.000 2.485 210 V HA 0.178 4.295 4.120 -0.004 0.000 0.287 210 V C 0.261 176.329 176.094 -0.042 0.000 1.022 210 V CA 0.437 62.763 62.300 0.043 0.000 1.067 210 V CB 0.687 32.538 31.823 0.046 0.000 0.967 210 V HN 0.796 nan 8.190 nan 0.000 0.479 211 T N 7.645 122.146 114.554 -0.088 0.000 3.241 211 T HA 0.299 4.646 4.350 -0.004 0.000 0.387 211 T C -2.653 172.006 174.700 -0.067 0.000 1.451 211 T CA -1.101 60.872 62.100 -0.212 0.000 1.363 211 T CB 1.023 69.604 68.868 -0.478 0.000 1.074 211 T HN 0.408 nan 8.240 nan 0.000 0.598 212 P HA 0.274 nan 4.420 nan 0.000 0.271 212 P C 0.716 178.189 177.300 0.289 0.000 1.233 212 P CA 0.102 63.308 63.100 0.175 0.000 0.764 212 P CB 0.598 32.457 31.700 0.264 0.000 0.825 213 G N 2.011 110.986 108.800 0.291 0.000 2.516 213 G HA2 0.389 4.347 3.960 -0.004 0.000 0.276 213 G HA3 0.389 4.347 3.960 -0.004 0.000 0.276 213 G C -0.043 175.114 174.900 0.428 0.000 1.390 213 G CA -0.473 44.885 45.100 0.430 0.000 1.050 213 G HN 0.606 nan 8.290 nan 0.000 0.519 214 N N -0.777 118.184 118.700 0.434 0.000 2.437 214 N HA 0.569 5.307 4.740 -0.004 0.000 0.243 214 N C 0.568 176.253 175.510 0.292 0.000 1.041 214 N CA 0.097 53.364 53.050 0.362 0.000 0.940 214 N CB 0.676 39.364 38.487 0.334 0.000 1.133 214 N HN 1.993 nan 8.380 nan 0.000 0.506 215 G N 0.089 109.028 108.800 0.232 0.000 2.857 215 G HA2 0.192 4.149 3.960 -0.004 0.000 0.166 215 G HA3 0.192 4.149 3.960 -0.004 0.000 0.166 215 G C -0.865 174.116 174.900 0.135 0.000 1.060 215 G CA -0.064 45.132 45.100 0.160 0.000 0.976 215 G HN 1.250 nan 8.290 nan 0.000 0.549 216 V N 1.693 121.699 119.914 0.154 0.000 2.482 216 V HA 0.690 4.807 4.120 -0.004 0.000 0.295 216 V C 0.940 177.119 176.094 0.142 0.000 1.026 216 V CA -0.259 62.124 62.300 0.138 0.000 0.856 216 V CB 1.595 33.514 31.823 0.161 0.000 1.001 216 V HN 1.200 nan 8.190 nan 0.000 0.424 217 S N 2.704 118.457 115.700 0.088 0.000 2.580 217 S HA 0.117 4.585 4.470 -0.004 0.000 0.266 217 S C 1.109 175.787 174.600 0.130 0.000 1.354 217 S CA 0.392 58.634 58.200 0.070 0.000 1.008 217 S CB 1.011 64.231 63.200 0.033 0.000 0.898 217 S HN 0.857 nan 8.310 nan 0.000 0.555 218 E N 0.740 121.028 120.200 0.146 0.000 2.106 218 E HA -0.130 4.217 4.350 -0.004 0.000 0.192 218 E C 1.678 178.349 176.600 0.118 0.000 0.984 218 E CA 1.531 58.048 56.400 0.195 0.000 0.806 218 E CB -0.484 29.358 29.700 0.236 0.000 0.750 218 E HN 0.838 nan 8.360 nan 0.000 0.458 219 T N 1.371 115.975 114.554 0.084 0.000 2.708 219 T HA -0.168 4.180 4.350 -0.004 0.000 0.266 219 T C 1.708 176.443 174.700 0.059 0.000 1.037 219 T CA 1.137 63.276 62.100 0.064 0.000 1.146 219 T CB -0.247 68.648 68.868 0.045 0.000 0.865 219 T HN 0.121 nan 8.240 nan 0.000 0.435 220 L N 0.459 121.718 121.223 0.059 0.000 2.141 220 L HA 0.119 4.457 4.340 -0.004 0.000 0.209 220 L C 2.292 179.201 176.870 0.065 0.000 1.094 220 L CA 1.564 56.438 54.840 0.057 0.000 0.763 220 L CB -0.707 41.385 42.059 0.056 0.000 0.908 220 L HN 0.172 nan 8.230 nan 0.000 0.437 221 M N -0.493 119.150 119.600 0.071 0.000 2.065 221 M HA -0.099 4.378 4.480 -0.004 0.000 0.259 221 M C 2.098 178.432 176.300 0.056 0.000 1.071 221 M CA 2.223 57.557 55.300 0.057 0.000 1.109 221 M CB -1.110 31.500 32.600 0.017 0.000 1.313 221 M HN 0.270 nan 8.290 nan 0.000 0.408 222 G N -0.914 107.921 108.800 0.059 0.000 2.432 222 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.219 222 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.219 222 G C 1.446 176.375 174.900 0.049 0.000 1.135 222 G CA 0.783 45.916 45.100 0.057 0.000 0.767 222 G HN 0.487 nan 8.290 nan 0.000 0.550 223 E N 0.233 120.463 120.200 0.049 0.000 2.107 223 E HA 0.034 4.382 4.350 -0.004 0.000 0.191 223 E C 2.675 179.302 176.600 0.046 0.000 0.982 223 E CA 0.251 56.677 56.400 0.044 0.000 0.809 223 E CB -0.157 29.568 29.700 0.042 0.000 0.756 223 E HN 0.425 nan 8.360 nan 0.000 0.459 224 L N 0.307 121.561 121.223 0.052 0.000 2.093 224 L HA -0.086 4.251 4.340 -0.004 0.000 0.208 224 L C 2.545 179.444 176.870 0.049 0.000 1.085 224 L CA 1.205 56.078 54.840 0.055 0.000 0.755 224 L CB -0.757 41.342 42.059 0.067 0.000 0.904 224 L HN 0.179 nan 8.230 nan 0.000 0.435 225 G N 0.159 108.988 108.800 0.050 0.000 2.446 225 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.217 225 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.217 225 G C 1.330 176.246 174.900 0.026 0.000 1.168 225 G CA 1.243 46.365 45.100 0.037 0.000 0.771 225 G HN 0.386 nan 8.290 nan 0.000 0.551 226 N N 0.673 119.391 118.700 0.030 0.000 2.069 226 N HA -0.097 4.640 4.740 -0.004 0.000 0.191 226 N C 2.220 177.744 175.510 0.023 0.000 1.031 226 N CA 1.442 54.506 53.050 0.024 0.000 0.852 226 N CB -0.286 38.217 38.487 0.027 0.000 1.018 226 N HN 0.414 nan 8.380 nan 0.000 0.423 227 I N -0.007 120.581 120.570 0.030 0.000 2.208 227 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 227 I C 2.281 178.415 176.117 0.029 0.000 1.097 227 I CA 1.219 62.540 61.300 0.034 0.000 1.363 227 I CB -0.575 37.453 38.000 0.047 0.000 1.051 227 I HN 0.251 nan 8.210 nan 0.000 0.413 228 A N 0.777 123.612 122.820 0.024 0.000 1.898 228 A HA -0.224 4.093 4.320 -0.004 0.000 0.216 228 A C 2.428 180.009 177.584 -0.006 0.000 1.181 228 A CA 1.677 53.720 52.037 0.010 0.000 0.620 228 A CB -0.483 18.516 19.000 -0.001 0.000 0.819 228 A HN 0.330 nan 8.150 nan 0.000 0.442 229 K N -0.334 120.062 120.400 -0.006 0.000 1.991 229 K HA -0.190 4.128 4.320 -0.004 0.000 0.212 229 K C 2.240 178.835 176.600 -0.008 0.000 1.049 229 K CA 2.290 58.569 56.287 -0.013 0.000 0.932 229 K CB -0.474 32.021 32.500 -0.007 0.000 0.717 229 K HN 0.582 nan 8.250 nan 0.000 0.441 230 T N -1.073 113.482 114.554 0.002 0.000 2.915 230 T HA -0.032 4.316 4.350 -0.004 0.000 0.269 230 T C 1.722 176.425 174.700 0.004 0.000 1.071 230 T CA 0.628 62.730 62.100 0.003 0.000 1.132 230 T CB -0.067 68.806 68.868 0.008 0.000 0.878 230 T HN 0.190 nan 8.240 nan 0.000 0.479 231 R N 0.730 121.235 120.500 0.007 0.000 2.334 231 R HA 0.142 4.479 4.340 -0.004 0.000 0.216 231 R C 0.382 176.686 176.300 0.007 0.000 0.905 231 R CA 0.623 56.730 56.100 0.011 0.000 1.064 231 R CB -0.379 29.934 30.300 0.021 0.000 1.046 231 R HN 0.477 nan 8.270 nan 0.000 0.508 232 D N 0.851 121.247 120.400 -0.007 0.000 2.699 232 D HA -0.158 4.479 4.640 -0.004 0.000 0.239 232 D C -1.054 175.230 176.300 -0.027 0.000 1.136 232 D CA 0.501 54.486 54.000 -0.025 0.000 0.668 232 D CB -1.104 39.685 40.800 -0.017 0.000 1.060 232 D HN 0.164 nan 8.370 nan 0.000 0.429 233 L N 0.417 121.628 121.223 -0.020 0.000 2.352 233 L HA 0.535 4.872 4.340 -0.004 0.000 0.269 233 L C 1.079 177.915 176.870 -0.057 0.000 1.034 233 L CA -1.170 53.679 54.840 0.017 0.000 0.806 233 L CB 1.093 43.189 42.059 0.062 0.000 1.244 233 L HN 0.113 nan 8.230 nan 0.000 0.447 234 H N 0.767 119.834 119.070 -0.004 0.000 2.771 234 H HA 0.398 4.951 4.556 -0.006 0.000 0.364 234 H C -0.563 174.700 175.328 -0.108 0.000 1.133 234 H CA 0.591 56.577 56.048 -0.104 0.000 1.423 234 H CB 0.672 30.285 29.762 -0.248 0.000 1.425 234 H HN 0.283 nan 8.280 nan 0.000 0.606 235 I N 1.779 122.329 120.570 -0.034 0.000 2.608 235 I HA 0.289 4.456 4.170 -0.004 0.000 0.295 235 I C -0.887 175.163 176.117 -0.111 0.000 1.049 235 I CA -0.778 60.480 61.300 -0.070 0.000 1.063 235 I CB 1.906 39.853 38.000 -0.087 0.000 1.248 235 I HN 0.607 nan 8.210 nan 0.000 0.424 236 Q N 4.123 123.855 119.800 -0.115 0.000 2.289 236 Q HA 0.796 5.133 4.340 -0.004 0.000 0.270 236 Q C -1.486 174.499 176.000 -0.025 0.000 1.038 236 Q CA -0.640 55.112 55.803 -0.085 0.000 0.812 236 Q CB 2.619 31.324 28.738 -0.055 0.000 1.300 236 Q HN 0.580 nan 8.270 nan 0.000 0.427 237 S N 0.542 116.234 115.700 -0.014 0.000 2.790 237 S HA 0.512 4.980 4.470 -0.004 0.000 0.292 237 S C -1.721 172.834 174.600 -0.075 0.000 1.197 237 S CA -0.591 57.665 58.200 0.092 0.000 0.851 237 S CB 1.123 64.298 63.200 -0.041 0.000 1.217 237 S HN 0.755 nan 8.310 nan 0.000 0.526 238 H N 0.369 119.551 119.070 0.188 0.000 2.463 238 H HA 0.743 5.295 4.556 -0.008 0.000 0.332 238 H C -0.609 174.723 175.328 0.006 0.000 1.127 238 H CA -0.281 55.832 56.048 0.110 0.000 1.238 238 H CB 1.423 31.339 29.762 0.257 0.000 1.478 238 H HN 0.440 nan 8.280 nan 0.000 0.499 239 I N 0.589 121.151 120.570 -0.013 0.000 2.722 239 I HA 0.136 4.303 4.170 -0.004 0.000 0.295 239 I C -0.405 175.545 176.117 -0.278 0.000 1.161 239 I CA -0.372 60.663 61.300 -0.442 0.000 1.032 239 I CB 1.494 39.289 38.000 -0.342 0.000 1.244 239 I HN 0.781 nan 8.210 nan 0.000 0.421 240 S N 3.379 118.820 115.700 -0.432 0.000 3.425 240 S HA -0.232 4.236 4.470 -0.004 0.000 0.377 240 S C 1.133 175.871 174.600 0.230 0.000 0.989 240 S CA 1.404 59.675 58.200 0.118 0.000 1.183 240 S CB -1.265 62.009 63.200 0.123 0.000 0.908 240 S HN 0.894 nan 8.310 nan 0.000 0.472 241 E N 1.845 122.156 120.200 0.185 0.000 2.072 241 E HA -0.144 4.203 4.350 -0.004 0.000 0.190 241 E C 0.835 177.535 176.600 0.167 0.000 0.982 241 E CA 1.186 57.629 56.400 0.071 0.000 0.803 241 E CB 0.170 29.773 29.700 -0.162 0.000 0.755 241 E HN 0.934 nan 8.360 nan 0.000 0.453 242 N N -1.965 116.836 118.700 0.168 0.000 2.610 242 N HA 0.168 4.905 4.740 -0.004 0.000 0.264 242 N C 0.136 175.506 175.510 -0.234 0.000 1.348 242 N CA -0.721 52.371 53.050 0.069 0.000 0.819 242 N CB 0.944 39.426 38.487 -0.008 0.000 1.521 242 N HN -0.141 nan 8.380 nan 0.000 0.497 243 R N -0.144 120.064 120.500 -0.486 0.000 2.105 243 R HA -0.113 4.225 4.340 -0.004 0.000 0.239 243 R C 0.508 176.676 176.300 -0.220 0.000 1.135 243 R CA 1.890 57.682 56.100 -0.513 0.000 0.967 243 R CB -0.250 29.785 30.300 -0.442 0.000 0.861 243 R HN 0.573 nan 8.270 nan 0.000 0.442 244 D N 0.191 120.514 120.400 -0.129 0.000 2.144 244 D HA -0.152 4.485 4.640 -0.004 0.000 0.200 244 D C 1.770 178.053 176.300 -0.030 0.000 0.978 244 D CA 1.082 55.045 54.000 -0.062 0.000 0.833 244 D CB -0.103 40.676 40.800 -0.034 0.000 0.961 244 D HN 0.141 nan 8.370 nan 0.000 0.470 245 E N 0.414 120.613 120.200 -0.001 0.000 2.072 245 E HA -0.101 4.246 4.350 -0.004 0.000 0.191 245 E C 2.041 178.664 176.600 0.040 0.000 0.985 245 E CA 0.464 56.901 56.400 0.062 0.000 0.801 245 E CB -0.195 29.600 29.700 0.159 0.000 0.750 245 E HN -0.008 nan 8.360 nan 0.000 0.452 246 V N 0.553 120.496 119.914 0.048 0.000 2.332 246 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 246 V C 2.307 178.381 176.094 -0.033 0.000 1.055 246 V CA 2.199 64.525 62.300 0.043 0.000 1.038 246 V CB -0.476 31.357 31.823 0.017 0.000 0.651 246 V HN 0.285 nan 8.190 nan 0.000 0.450 247 E N 0.293 120.467 120.200 -0.044 0.000 2.072 247 E HA -0.098 4.250 4.350 -0.004 0.000 0.190 247 E C 2.166 178.747 176.600 -0.030 0.000 0.982 247 E CA 1.340 57.719 56.400 -0.036 0.000 0.803 247 E CB -0.494 29.182 29.700 -0.040 0.000 0.755 247 E HN 0.507 nan 8.360 nan 0.000 0.453 248 A N -0.017 122.786 122.820 -0.029 0.000 2.024 248 A HA -0.148 4.169 4.320 -0.004 0.000 0.220 248 A C 2.382 179.950 177.584 -0.026 0.000 1.164 248 A CA 1.530 53.554 52.037 -0.020 0.000 0.643 248 A CB -0.556 18.443 19.000 -0.001 0.000 0.806 248 A HN 0.220 nan 8.150 nan 0.000 0.451 249 V N -0.289 119.580 119.914 -0.076 0.000 2.591 249 V HA -0.174 3.943 4.120 -0.004 0.000 0.249 249 V C 2.338 178.452 176.094 0.033 0.000 1.053 249 V CA 1.935 64.186 62.300 -0.081 0.000 1.068 249 V CB -0.439 31.066 31.823 -0.529 0.000 0.689 249 V HN 0.539 nan 8.190 nan 0.000 0.462 250 K N 0.237 120.637 120.400 -0.000 0.000 2.097 250 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 250 K C 1.942 178.567 176.600 0.040 0.000 1.049 250 K CA 1.590 57.898 56.287 0.035 0.000 0.933 250 K CB -0.213 32.298 32.500 0.017 0.000 0.717 250 K HN 0.455 nan 8.250 nan 0.000 0.442 251 N N 1.075 119.780 118.700 0.009 0.000 2.148 251 N HA -0.120 4.617 4.740 -0.004 0.000 0.186 251 N C 1.766 177.243 175.510 -0.055 0.000 1.031 251 N CA 0.761 53.801 53.050 -0.016 0.000 0.848 251 N CB -0.420 38.050 38.487 -0.028 0.000 1.005 251 N HN 0.010 nan 8.380 nan 0.000 0.427 252 L N 0.033 121.190 121.223 -0.111 0.000 2.191 252 L HA -0.064 4.273 4.340 -0.004 0.000 0.212 252 L C -0.218 176.340 176.870 -0.521 0.000 1.103 252 L CA 1.441 56.072 54.840 -0.348 0.000 0.769 252 L CB -0.251 41.520 42.059 -0.480 0.000 0.908 252 L HN 0.163 nan 8.230 nan 0.000 0.438 253 Y N -0.819 119.481 120.300 0.001 0.000 2.748 253 Y HA 0.370 4.911 4.550 -0.015 0.000 0.359 253 Y C -1.683 174.292 175.900 0.125 0.000 1.030 253 Y CA -2.221 55.940 58.100 0.101 0.000 1.169 253 Y CB 0.079 38.583 38.460 0.072 0.000 1.127 253 Y HN 0.025 nan 8.280 nan 0.000 0.644 254 P HA -0.080 nan 4.420 nan 0.000 0.225 254 P C 1.051 178.403 177.300 0.086 0.000 1.156 254 P CA 1.030 64.189 63.100 0.097 0.000 0.787 254 P CB 0.475 32.197 31.700 0.037 0.000 0.802 255 S N -0.833 114.911 115.700 0.074 0.000 2.359 255 S HA -0.147 4.320 4.470 -0.004 0.000 0.224 255 S C 0.895 175.423 174.600 -0.119 0.000 1.035 255 S CA 1.077 59.220 58.200 -0.095 0.000 1.018 255 S CB -1.240 61.789 63.200 -0.285 0.000 0.876 255 S HN 0.155 nan 8.310 nan 0.000 0.448 256 Y N 1.693 122.026 120.300 0.055 0.000 2.298 256 Y HA 0.325 4.874 4.550 -0.002 0.000 0.329 256 Y C 1.674 177.595 175.900 0.034 0.000 1.293 256 Y CA -0.702 57.419 58.100 0.036 0.000 1.388 256 Y CB 0.516 38.984 38.460 0.013 0.000 1.309 256 Y HN -0.106 nan 8.280 nan 0.000 0.544 257 K N 0.538 121.059 120.400 0.201 0.000 2.031 257 K HA -0.125 4.193 4.320 -0.004 0.000 0.205 257 K C -0.368 176.310 176.600 0.130 0.000 1.049 257 K CA 1.661 58.026 56.287 0.130 0.000 0.939 257 K CB 0.065 32.630 32.500 0.109 0.000 0.717 257 K HN 0.947 nan 8.250 nan 0.000 0.438 258 N N -3.662 115.125 118.700 0.145 0.000 3.106 258 N HA -0.039 4.698 4.740 -0.004 0.000 0.253 258 N C -0.010 175.580 175.510 0.133 0.000 1.506 258 N CA -0.711 52.420 53.050 0.135 0.000 0.876 258 N CB -0.280 38.296 38.487 0.149 0.000 1.452 258 N HN -0.239 nan 8.380 nan 0.000 0.542 259 Y N 0.454 120.774 120.300 0.033 0.000 2.139 259 Y HA -0.185 4.360 4.550 -0.009 0.000 0.282 259 Y C 2.011 177.947 175.900 0.059 0.000 1.179 259 Y CA 2.470 60.575 58.100 0.008 0.000 1.161 259 Y CB -0.768 37.755 38.460 0.104 0.000 0.970 259 Y HN 0.700 nan 8.280 nan 0.000 0.511 260 T N -0.923 113.830 114.554 0.332 0.000 2.777 260 T HA -0.174 4.173 4.350 -0.004 0.000 0.266 260 T C 2.235 177.039 174.700 0.173 0.000 1.040 260 T CA 1.775 64.046 62.100 0.286 0.000 1.141 260 T CB -0.589 68.446 68.868 0.278 0.000 0.868 260 T HN 0.552 nan 8.240 nan 0.000 0.444 261 S N 1.635 117.412 115.700 0.127 0.000 2.368 261 S HA -0.110 4.357 4.470 -0.004 0.000 0.225 261 S C 2.176 176.763 174.600 -0.022 0.000 1.030 261 S CA 1.108 59.372 58.200 0.107 0.000 0.999 261 S CB -1.084 62.223 63.200 0.179 0.000 0.844 261 S HN 0.276 nan 8.310 nan 0.000 0.459 262 V N 0.899 120.635 119.914 -0.297 0.000 2.250 262 V HA -0.265 3.852 4.120 -0.004 0.000 0.253 262 V C 2.410 178.176 176.094 -0.546 0.000 1.065 262 V CA 2.422 64.185 62.300 -0.895 0.000 1.039 262 V CB -1.190 29.980 31.823 -1.087 0.000 0.647 262 V HN 0.536 nan 8.190 nan 0.000 0.446 263 Y N -0.038 120.139 120.300 -0.205 0.000 2.220 263 Y HA -0.136 4.410 4.550 -0.007 0.000 0.291 263 Y C 2.439 178.281 175.900 -0.097 0.000 1.129 263 Y CA 1.592 59.617 58.100 -0.125 0.000 1.161 263 Y CB -0.608 37.803 38.460 -0.082 0.000 0.997 263 Y HN 0.307 nan 8.280 nan 0.000 0.522 264 D N 0.370 120.821 120.400 0.085 0.000 2.104 264 D HA -0.166 4.472 4.640 -0.004 0.000 0.194 264 D C 1.476 177.802 176.300 0.043 0.000 0.994 264 D CA 1.497 55.517 54.000 0.033 0.000 0.830 264 D CB -0.048 40.769 40.800 0.028 0.000 0.959 264 D HN 0.209 nan 8.370 nan 0.000 0.452 265 K N -0.392 120.052 120.400 0.073 0.000 2.504 265 K HA 0.045 4.362 4.320 -0.004 0.000 0.195 265 K C 0.761 177.418 176.600 0.094 0.000 1.036 265 K CA 0.278 56.633 56.287 0.113 0.000 0.984 265 K CB 0.145 32.786 32.500 0.235 0.000 0.788 265 K HN 0.144 nan 8.250 nan 0.000 0.488 266 N N 1.165 119.897 118.700 0.054 0.000 2.238 266 N HA 0.030 4.768 4.740 -0.004 0.000 0.222 266 N C -0.650 174.886 175.510 0.044 0.000 1.133 266 N CA 0.096 53.174 53.050 0.047 0.000 0.854 266 N CB 0.683 39.178 38.487 0.012 0.000 1.041 266 N HN 0.051 nan 8.380 nan 0.000 0.510 267 N N 0.125 118.845 118.700 0.034 0.000 2.776 267 N HA -0.162 4.575 4.740 -0.004 0.000 0.250 267 N C -0.059 175.457 175.510 0.009 0.000 1.112 267 N CA 0.477 53.535 53.050 0.014 0.000 0.733 267 N CB -1.573 36.922 38.487 0.014 0.000 1.097 267 N HN 0.356 nan 8.380 nan 0.000 0.558 268 L N -0.770 120.472 121.223 0.032 0.000 2.965 268 L HA 0.324 4.662 4.340 -0.004 0.000 0.254 268 L C 0.103 176.932 176.870 -0.069 0.000 1.220 268 L CA -0.121 54.738 54.840 0.032 0.000 1.023 268 L CB 0.441 42.617 42.059 0.195 0.000 1.355 268 L HN 0.043 nan 8.230 nan 0.000 0.545 269 L N 0.943 122.105 121.223 -0.103 0.000 2.470 269 L HA 0.366 4.703 4.340 -0.004 0.000 0.253 269 L C 0.228 176.977 176.870 -0.202 0.000 1.163 269 L CA 0.110 54.818 54.840 -0.221 0.000 0.932 269 L CB 1.027 42.946 42.059 -0.233 0.000 1.213 269 L HN 0.089 nan 8.230 nan 0.000 0.485 270 T N -1.465 112.973 114.554 -0.193 0.000 2.841 270 T HA 0.384 4.731 4.350 -0.004 0.000 0.276 270 T C 0.842 175.442 174.700 -0.168 0.000 1.003 270 T CA -0.210 61.795 62.100 -0.159 0.000 0.995 270 T CB 1.077 69.865 68.868 -0.133 0.000 1.260 270 T HN 0.386 nan 8.240 nan 0.000 0.581 271 N N -0.599 118.015 118.700 -0.144 0.000 2.501 271 N HA 0.073 4.811 4.740 -0.004 0.000 0.195 271 N C 0.386 175.810 175.510 -0.143 0.000 1.213 271 N CA -0.053 52.919 53.050 -0.129 0.000 0.864 271 N CB -0.263 38.159 38.487 -0.108 0.000 0.999 271 N HN 0.670 nan 8.380 nan 0.000 0.454 272 K N -0.727 119.556 120.400 -0.195 0.000 2.592 272 K HA 0.185 4.502 4.320 -0.004 0.000 0.203 272 K C -0.624 175.879 176.600 -0.161 0.000 1.070 272 K CA -0.185 55.931 56.287 -0.284 0.000 1.062 272 K CB 0.869 32.993 32.500 -0.627 0.000 0.814 272 K HN 0.017 nan 8.250 nan 0.000 0.502 273 T N 1.526 115.993 114.554 -0.144 0.000 2.767 273 T HA 0.305 4.652 4.350 -0.004 0.000 0.284 273 T C -0.222 174.405 174.700 -0.122 0.000 0.973 273 T CA -0.437 61.571 62.100 -0.154 0.000 0.996 273 T CB 1.711 70.441 68.868 -0.229 0.000 0.927 273 T HN -0.176 nan 8.240 nan 0.000 0.456 274 V N 4.995 124.839 119.914 -0.116 0.000 2.435 274 V HA 0.528 4.646 4.120 -0.004 0.000 0.290 274 V C -0.142 175.888 176.094 -0.107 0.000 1.030 274 V CA -0.826 61.420 62.300 -0.089 0.000 0.881 274 V CB 1.523 33.287 31.823 -0.099 0.000 0.983 274 V HN 0.774 nan 8.190 nan 0.000 0.445 275 M N 3.835 123.401 119.600 -0.057 0.000 2.125 275 M HA 0.568 5.046 4.480 -0.004 0.000 0.321 275 M C 0.043 176.236 176.300 -0.178 0.000 0.983 275 M CA -0.394 54.848 55.300 -0.095 0.000 0.934 275 M CB 1.674 34.324 32.600 0.083 0.000 1.542 275 M HN 0.784 nan 8.290 nan 0.000 0.424 276 A N 2.951 125.548 122.820 -0.372 0.000 2.425 276 A HA 0.535 4.852 4.320 -0.004 0.000 0.249 276 A C 0.663 178.013 177.584 -0.389 0.000 1.084 276 A CA 0.386 52.024 52.037 -0.665 0.000 0.781 276 A CB 0.078 18.200 19.000 -1.465 0.000 1.019 276 A HN 1.042 nan 8.150 nan 0.000 0.490 277 H N 0.951 119.941 119.070 -0.134 0.000 4.733 277 H HA -0.258 4.294 4.556 -0.007 0.000 0.059 277 H C 1.502 176.781 175.328 -0.082 0.000 0.616 277 H CA 1.738 57.750 56.048 -0.059 0.000 0.914 277 H CB -1.796 27.956 29.762 -0.016 0.000 0.432 277 H HN 2.326 nan 8.280 nan 0.000 0.812 278 G N 0.294 109.111 108.800 0.029 0.000 2.203 278 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.263 278 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.263 278 G C 1.206 176.042 174.900 -0.107 0.000 1.012 278 G CA 1.283 46.321 45.100 -0.103 0.000 0.749 278 G HN 0.740 nan 8.290 nan 0.000 0.512 279 C N -1.797 117.455 119.300 -0.079 0.000 2.411 279 C HA 0.011 4.468 4.460 -0.004 0.000 0.279 279 C C 1.712 176.410 174.990 -0.488 0.000 1.288 279 C CA 1.420 60.258 59.018 -0.300 0.000 1.764 279 C CB -0.893 26.592 27.740 -0.425 0.000 1.974 279 C HN 0.627 nan 8.230 nan 0.000 0.498 280 Y N -0.234 120.052 120.300 -0.024 0.000 2.720 280 Y HA 0.457 5.004 4.550 -0.005 0.000 0.268 280 Y C 0.474 176.369 175.900 -0.009 0.000 1.142 280 Y CA -0.415 57.682 58.100 -0.006 0.000 1.193 280 Y CB -0.224 38.249 38.460 0.021 0.000 1.176 280 Y HN 0.132 nan 8.280 nan 0.000 0.542 281 L N 1.574 122.802 121.223 0.009 0.000 2.360 281 L HA 0.166 4.504 4.340 -0.004 0.000 0.276 281 L C 0.935 177.777 176.870 -0.046 0.000 1.121 281 L CA -0.348 54.467 54.840 -0.043 0.000 0.845 281 L CB 0.616 42.554 42.059 -0.202 0.000 1.143 281 L HN 0.285 nan 8.230 nan 0.000 0.452 282 S N 2.540 118.236 115.700 -0.007 0.000 2.617 282 S HA 0.274 4.741 4.470 -0.004 0.000 0.259 282 S C 1.201 175.746 174.600 -0.092 0.000 1.301 282 S CA -0.128 58.064 58.200 -0.013 0.000 0.984 282 S CB 1.329 64.543 63.200 0.024 0.000 0.954 282 S HN 0.672 nan 8.310 nan 0.000 0.572 283 A N 0.787 123.559 122.820 -0.081 0.000 1.898 283 A HA 0.107 4.425 4.320 -0.004 0.000 0.216 283 A C 2.438 179.911 177.584 -0.185 0.000 1.181 283 A CA 1.837 53.761 52.037 -0.189 0.000 0.620 283 A CB -2.053 16.969 19.000 0.037 0.000 0.819 283 A HN 1.207 nan 8.150 nan 0.000 0.442 284 E N 0.340 120.514 120.200 -0.044 0.000 2.085 284 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 284 E C 1.740 178.342 176.600 0.002 0.000 0.994 284 E CA 1.727 58.127 56.400 0.000 0.000 0.801 284 E CB -0.823 28.898 29.700 0.035 0.000 0.743 284 E HN 0.853 nan 8.360 nan 0.000 0.453 285 E N -0.277 119.922 120.200 -0.001 0.000 2.106 285 E HA -0.012 4.335 4.350 -0.004 0.000 0.192 285 E C 2.282 178.922 176.600 0.067 0.000 0.984 285 E CA 0.904 57.344 56.400 0.067 0.000 0.806 285 E CB -0.146 29.598 29.700 0.074 0.000 0.750 285 E HN 0.518 nan 8.360 nan 0.000 0.458 286 L N 0.796 121.925 121.223 -0.157 0.000 2.141 286 L HA -0.176 4.161 4.340 -0.004 0.000 0.209 286 L C 1.876 178.722 176.870 -0.039 0.000 1.094 286 L CA 1.055 55.755 54.840 -0.234 0.000 0.763 286 L CB -0.403 41.319 42.059 -0.562 0.000 0.908 286 L HN 0.163 nan 8.230 nan 0.000 0.437 287 N N -0.636 118.034 118.700 -0.050 0.000 2.120 287 N HA -0.164 4.573 4.740 -0.004 0.000 0.188 287 N C 1.835 177.445 175.510 0.167 0.000 1.024 287 N CA 1.133 54.248 53.050 0.110 0.000 0.852 287 N CB -0.062 38.484 38.487 0.098 0.000 1.003 287 N HN 0.034 nan 8.380 nan 0.000 0.424 288 V N 0.702 120.703 119.914 0.146 0.000 2.287 288 V HA -0.239 3.879 4.120 -0.004 0.000 0.248 288 V C 1.737 177.909 176.094 0.130 0.000 1.053 288 V CA 1.581 63.955 62.300 0.124 0.000 1.027 288 V CB -0.756 31.134 31.823 0.112 0.000 0.646 288 V HN 0.215 nan 8.190 nan 0.000 0.447 289 F N 0.240 120.192 119.950 0.005 0.000 2.091 289 F HA -0.234 4.288 4.527 -0.007 0.000 0.299 289 F C 2.512 178.323 175.800 0.020 0.000 1.103 289 F CA 2.307 60.304 58.000 -0.006 0.000 1.228 289 F CB -0.768 38.219 39.000 -0.021 0.000 0.984 289 F HN 0.266 nan 8.300 nan 0.000 0.477 290 H N 0.129 119.297 119.070 0.163 0.000 2.290 290 H HA -0.137 4.416 4.556 -0.005 0.000 0.298 290 H C 2.191 177.539 175.328 0.033 0.000 1.087 290 H CA 2.158 58.256 56.048 0.083 0.000 1.291 290 H CB -0.206 29.606 29.762 0.082 0.000 1.369 290 H HN 0.049 nan 8.280 nan 0.000 0.492 291 E N 0.319 120.497 120.200 -0.037 0.000 2.085 291 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 291 E C 2.241 178.760 176.600 -0.135 0.000 0.994 291 E CA 0.921 57.255 56.400 -0.110 0.000 0.801 291 E CB -0.026 29.670 29.700 -0.008 0.000 0.743 291 E HN 0.489 nan 8.360 nan 0.000 0.453 292 R N -0.748 119.684 120.500 -0.112 0.000 2.200 292 R HA 0.033 4.371 4.340 -0.004 0.000 0.208 292 R C 1.391 177.604 176.300 -0.145 0.000 1.033 292 R CA 0.797 56.816 56.100 -0.135 0.000 1.000 292 R CB -0.185 30.009 30.300 -0.176 0.000 0.906 292 R HN 0.297 nan 8.270 nan 0.000 0.462 293 G N 0.795 109.511 108.800 -0.140 0.000 2.147 293 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.244 293 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.244 293 G C 0.210 175.057 174.900 -0.089 0.000 1.005 293 G CA 0.314 45.346 45.100 -0.112 0.000 0.713 293 G HN 0.595 nan 8.290 nan 0.000 0.515 294 A N -0.237 122.510 122.820 -0.122 0.000 2.371 294 A HA 0.797 5.115 4.320 -0.004 0.000 0.257 294 A C 0.778 178.409 177.584 0.079 0.000 1.089 294 A CA 0.796 52.734 52.037 -0.165 0.000 0.794 294 A CB 0.699 19.351 19.000 -0.580 0.000 1.029 294 A HN 1.010 nan 8.150 nan 0.000 0.488 295 S N 0.329 116.075 115.700 0.077 0.000 2.690 295 S HA 0.676 5.144 4.470 -0.004 0.000 0.291 295 S C -0.313 174.398 174.600 0.184 0.000 1.138 295 S CA -0.327 57.950 58.200 0.129 0.000 1.013 295 S CB 1.009 64.234 63.200 0.041 0.000 1.053 295 S HN 0.542 nan 8.310 nan 0.000 0.539 296 I N 1.341 121.960 120.570 0.082 0.000 2.474 296 I HA 0.510 4.677 4.170 -0.004 0.000 0.294 296 I C -0.233 175.862 176.117 -0.037 0.000 1.005 296 I CA -0.823 60.473 61.300 -0.008 0.000 1.113 296 I CB 1.705 39.638 38.000 -0.112 0.000 1.289 296 I HN 0.664 nan 8.210 nan 0.000 0.436 297 A N 4.651 127.415 122.820 -0.094 0.000 2.280 297 A HA 0.339 4.657 4.320 -0.004 0.000 0.320 297 A C -0.643 176.885 177.584 -0.094 0.000 1.366 297 A CA -0.307 51.668 52.037 -0.103 0.000 0.938 297 A CB -0.258 18.644 19.000 -0.163 0.000 1.157 297 A HN 0.721 nan 8.150 nan 0.000 0.536 298 H N 1.751 120.750 119.070 -0.118 0.000 2.878 298 H HA 0.335 4.888 4.556 -0.005 0.000 0.290 298 H C -0.696 174.589 175.328 -0.072 0.000 1.065 298 H CA -0.804 55.191 56.048 -0.088 0.000 1.477 298 H CB 0.400 30.127 29.762 -0.058 0.000 1.484 298 H HN 0.463 nan 8.280 nan 0.000 0.504 299 C N 10.212 129.389 119.300 -0.205 0.000 2.566 299 C HA 0.196 4.654 4.460 -0.004 0.000 0.300 299 C C -1.191 173.661 174.990 -0.230 0.000 1.147 299 C CA -1.039 57.864 59.018 -0.193 0.000 1.644 299 C CB 0.370 28.092 27.740 -0.031 0.000 1.691 299 C HN 0.780 nan 8.230 nan 0.000 0.440 300 P HA -0.157 nan 4.420 nan 0.000 0.216 300 P C 1.566 178.778 177.300 -0.146 0.000 1.153 300 P CA 1.533 64.445 63.100 -0.313 0.000 0.848 300 P CB 0.195 31.679 31.700 -0.361 0.000 0.787 301 N N 0.026 118.617 118.700 -0.182 0.000 2.084 301 N HA -0.133 4.604 4.740 -0.004 0.000 0.190 301 N C 2.001 177.411 175.510 -0.166 0.000 1.030 301 N CA 1.646 54.570 53.050 -0.211 0.000 0.849 301 N CB -0.743 37.533 38.487 -0.353 0.000 1.012 301 N HN -0.018 nan 8.380 nan 0.000 0.423 302 S N 0.881 116.509 115.700 -0.120 0.000 2.359 302 S HA -0.120 4.347 4.470 -0.004 0.000 0.223 302 S C 1.617 176.165 174.600 -0.087 0.000 1.039 302 S CA 1.422 59.578 58.200 -0.073 0.000 1.042 302 S CB -0.402 62.836 63.200 0.063 0.000 0.915 302 S HN 0.416 nan 8.310 nan 0.000 0.439 303 N N 1.371 120.043 118.700 -0.046 0.000 2.149 303 N HA -0.045 4.692 4.740 -0.004 0.000 0.188 303 N C 1.710 177.171 175.510 -0.081 0.000 1.019 303 N CA 1.246 54.254 53.050 -0.070 0.000 0.857 303 N CB -0.583 37.900 38.487 -0.007 0.000 0.997 303 N HN 0.440 nan 8.380 nan 0.000 0.426 304 L N -0.187 121.016 121.223 -0.034 0.000 2.127 304 L HA 0.026 4.364 4.340 -0.004 0.000 0.203 304 L C 2.194 179.045 176.870 -0.032 0.000 1.080 304 L CA 0.618 55.458 54.840 -0.000 0.000 0.768 304 L CB -0.342 41.744 42.059 0.045 0.000 0.924 304 L HN 0.037 nan 8.230 nan 0.000 0.444 305 S N 0.195 115.864 115.700 -0.052 0.000 2.382 305 S HA -0.066 4.401 4.470 -0.004 0.000 0.228 305 S C 1.692 176.212 174.600 -0.133 0.000 1.027 305 S CA 1.146 59.318 58.200 -0.046 0.000 0.991 305 S CB -0.124 63.065 63.200 -0.019 0.000 0.823 305 S HN 0.299 nan 8.310 nan 0.000 0.469 306 L N 1.170 122.282 121.223 -0.184 0.000 2.628 306 L HA 0.244 4.582 4.340 -0.004 0.000 0.229 306 L C 0.234 177.004 176.870 -0.166 0.000 1.137 306 L CA -0.184 54.513 54.840 -0.239 0.000 0.909 306 L CB -0.273 41.594 42.059 -0.320 0.000 1.137 306 L HN 0.061 nan 8.230 nan 0.000 0.470 307 S N -0.101 115.523 115.700 -0.126 0.000 3.550 307 S HA -0.194 4.273 4.470 -0.004 0.000 0.372 307 S C 1.352 175.874 174.600 -0.130 0.000 0.966 307 S CA 0.611 58.743 58.200 -0.114 0.000 1.229 307 S CB -1.112 62.039 63.200 -0.082 0.000 0.917 307 S HN 0.555 nan 8.310 nan 0.000 0.496 308 S N 0.056 115.665 115.700 -0.151 0.000 2.327 308 S HA 0.501 4.969 4.470 -0.004 0.000 0.213 308 S C 1.319 175.866 174.600 -0.088 0.000 1.032 308 S CA 0.539 58.676 58.200 -0.105 0.000 0.960 308 S CB 0.233 63.348 63.200 -0.142 0.000 0.900 308 S HN 1.312 nan 8.310 nan 0.000 0.469 309 G N -0.175 108.433 108.800 -0.319 0.000 2.323 309 G HA2 0.437 4.395 3.960 -0.004 0.000 0.291 309 G HA3 0.437 4.395 3.960 -0.004 0.000 0.291 309 G C -2.065 172.394 174.900 -0.736 0.000 1.278 309 G CA -1.043 43.671 45.100 -0.643 0.000 0.860 309 G HN 0.206 nan 8.290 nan 0.000 0.504 310 F N -0.008 119.830 119.950 -0.187 0.000 2.493 310 F HA 0.598 5.124 4.527 -0.002 0.000 0.329 310 F C 0.079 175.780 175.800 -0.166 0.000 1.126 310 F CA -0.950 56.982 58.000 -0.114 0.000 0.937 310 F CB 2.152 41.104 39.000 -0.079 0.000 1.146 310 F HN 0.388 nan 8.300 nan 0.000 0.442 311 L N 4.296 125.559 121.223 0.067 0.000 2.361 311 L HA 0.295 4.632 4.340 -0.004 0.000 0.278 311 L C 0.092 176.890 176.870 -0.121 0.000 1.113 311 L CA 0.003 54.797 54.840 -0.076 0.000 0.849 311 L CB 0.209 42.205 42.059 -0.104 0.000 1.155 311 L HN 0.542 nan 8.230 nan 0.000 0.452 312 N N 4.389 123.021 118.700 -0.114 0.000 2.508 312 N HA 0.035 4.772 4.740 -0.004 0.000 0.253 312 N C 0.757 176.181 175.510 -0.142 0.000 1.145 312 N CA 0.029 53.017 53.050 -0.102 0.000 0.973 312 N CB 0.802 39.252 38.487 -0.061 0.000 1.305 312 N HN 0.605 nan 8.380 nan 0.000 0.506 313 V N 3.518 123.315 119.914 -0.195 0.000 2.548 313 V HA -0.159 3.958 4.120 -0.004 0.000 0.249 313 V C 2.133 178.161 176.094 -0.109 0.000 1.055 313 V CA 0.684 62.859 62.300 -0.208 0.000 1.065 313 V CB -0.332 31.323 31.823 -0.280 0.000 0.681 313 V HN 0.506 nan 8.190 nan 0.000 0.462 314 L N -0.061 121.113 121.223 -0.083 0.000 2.131 314 L HA -0.104 4.233 4.340 -0.004 0.000 0.210 314 L C 2.472 179.316 176.870 -0.042 0.000 1.092 314 L CA 1.810 56.618 54.840 -0.054 0.000 0.759 314 L CB -0.805 41.225 42.059 -0.048 0.000 0.903 314 L HN 0.312 nan 8.230 nan 0.000 0.435 315 E N -1.064 119.117 120.200 -0.032 0.000 2.112 315 E HA -0.069 4.278 4.350 -0.004 0.000 0.190 315 E C 2.346 178.996 176.600 0.083 0.000 0.979 315 E CA 0.931 57.343 56.400 0.020 0.000 0.814 315 E CB -0.323 29.401 29.700 0.040 0.000 0.762 315 E HN 0.280 nan 8.360 nan 0.000 0.460 316 V N 1.943 121.859 119.914 0.003 0.000 2.252 316 V HA -0.279 3.839 4.120 -0.004 0.000 0.249 316 V C 2.582 178.683 176.094 0.012 0.000 1.056 316 V CA 1.650 63.940 62.300 -0.016 0.000 1.022 316 V CB -0.657 31.106 31.823 -0.099 0.000 0.641 316 V HN 0.200 nan 8.190 nan 0.000 0.445 317 L N -0.430 120.784 121.223 -0.015 0.000 2.083 317 L HA -0.199 4.138 4.340 -0.004 0.000 0.209 317 L C 2.606 179.454 176.870 -0.038 0.000 1.083 317 L CA 1.766 56.597 54.840 -0.014 0.000 0.752 317 L CB -0.634 41.418 42.059 -0.012 0.000 0.899 317 L HN 0.307 nan 8.230 nan 0.000 0.433 318 K N -0.216 120.147 120.400 -0.061 0.000 2.097 318 K HA -0.204 4.114 4.320 -0.004 0.000 0.206 318 K C 1.661 178.128 176.600 -0.222 0.000 1.049 318 K CA 1.500 57.702 56.287 -0.142 0.000 0.933 318 K CB -0.049 32.344 32.500 -0.179 0.000 0.717 318 K HN 0.411 nan 8.250 nan 0.000 0.442 319 H N 0.448 119.453 119.070 -0.109 0.000 2.547 319 H HA 0.086 4.640 4.556 -0.003 0.000 0.266 319 H C -0.449 174.748 175.328 -0.219 0.000 0.988 319 H CA 0.548 56.507 56.048 -0.149 0.000 1.147 319 H CB 0.227 29.931 29.762 -0.096 0.000 1.365 319 H HN 0.255 nan 8.280 nan 0.000 0.589 320 E N -0.511 119.644 120.200 -0.074 0.000 2.389 320 E HA -0.170 4.177 4.350 -0.004 0.000 0.243 320 E C -0.883 175.774 176.600 0.095 0.000 1.154 320 E CA 0.075 56.438 56.400 -0.062 0.000 0.723 320 E CB -1.477 28.110 29.700 -0.188 0.000 1.261 320 E HN 0.151 nan 8.360 nan 0.000 0.390 321 V N 0.959 120.928 119.914 0.093 0.000 2.509 321 V HA 0.147 4.264 4.120 -0.004 0.000 0.284 321 V C 0.705 176.846 176.094 0.079 0.000 1.047 321 V CA -0.413 61.964 62.300 0.129 0.000 0.952 321 V CB 1.571 33.443 31.823 0.082 0.000 0.988 321 V HN 0.140 nan 8.190 nan 0.000 0.469 322 K N 4.348 124.801 120.400 0.088 0.000 2.401 322 K HA 0.524 4.841 4.320 -0.004 0.000 0.278 322 K C -0.458 176.180 176.600 0.063 0.000 1.018 322 K CA 0.339 56.667 56.287 0.068 0.000 0.981 322 K CB 0.665 33.200 32.500 0.058 0.000 0.933 322 K HN 0.628 nan 8.250 nan 0.000 0.477 323 I N 0.859 121.467 120.570 0.063 0.000 2.710 323 I HA 0.477 4.644 4.170 -0.004 0.000 0.290 323 I C -0.763 175.380 176.117 0.042 0.000 1.318 323 I CA -0.289 61.033 61.300 0.036 0.000 1.045 323 I CB 1.677 39.679 38.000 0.004 0.000 1.307 323 I HN 0.710 nan 8.210 nan 0.000 0.424 324 G N 6.496 115.311 108.800 0.025 0.000 3.140 324 G HA2 0.724 4.681 3.960 -0.004 0.000 0.271 324 G HA3 0.724 4.681 3.960 -0.004 0.000 0.271 324 G C -1.553 173.360 174.900 0.022 0.000 1.370 324 G CA -0.871 44.235 45.100 0.011 0.000 1.014 324 G HN 0.552 nan 8.290 nan 0.000 0.541 325 L N -0.215 121.003 121.223 -0.009 0.000 2.334 325 L HA 0.772 5.109 4.340 -0.004 0.000 0.273 325 L C 0.532 177.371 176.870 -0.052 0.000 1.013 325 L CA -0.825 54.000 54.840 -0.025 0.000 0.816 325 L CB 2.091 44.125 42.059 -0.042 0.000 1.278 325 L HN 0.727 nan 8.230 nan 0.000 0.431 326 G N -0.505 108.253 108.800 -0.070 0.000 2.658 326 G HA2 0.452 4.409 3.960 -0.004 0.000 0.292 326 G HA3 0.452 4.409 3.960 -0.004 0.000 0.292 326 G C -0.166 174.700 174.900 -0.057 0.000 1.320 326 G CA -0.094 44.980 45.100 -0.044 0.000 0.933 326 G HN 0.491 nan 8.290 nan 0.000 0.476 327 T N -0.936 113.599 114.554 -0.031 0.000 3.034 327 T HA 0.088 4.435 4.350 -0.004 0.000 0.248 327 T C 1.016 175.723 174.700 0.012 0.000 1.040 327 T CA 1.129 63.207 62.100 -0.038 0.000 1.107 327 T CB -0.346 68.510 68.868 -0.019 0.000 0.932 327 T HN 0.752 nan 8.240 nan 0.000 0.474 328 D N 1.068 121.517 120.400 0.083 0.000 2.751 328 D HA -0.136 4.502 4.640 -0.004 0.000 0.233 328 D C -0.347 176.068 176.300 0.193 0.000 1.149 328 D CA 0.094 54.223 54.000 0.216 0.000 0.682 328 D CB -1.766 39.256 40.800 0.371 0.000 1.068 328 D HN 0.222 nan 8.370 nan 0.000 0.429 329 V N 0.151 120.146 119.914 0.135 0.000 2.681 329 V HA 0.172 4.289 4.120 -0.004 0.000 0.306 329 V C 1.793 177.986 176.094 0.165 0.000 1.077 329 V CA 1.165 63.548 62.300 0.138 0.000 1.224 329 V CB 0.903 32.834 31.823 0.180 0.000 0.879 329 V HN 0.488 nan 8.190 nan 0.000 0.494 330 A N 4.290 127.160 122.820 0.084 0.000 2.390 330 A HA 0.366 4.683 4.320 -0.004 0.000 0.232 330 A C 2.081 179.794 177.584 0.216 0.000 1.233 330 A CA 0.652 52.728 52.037 0.065 0.000 0.907 330 A CB -0.143 18.667 19.000 -0.316 0.000 0.967 330 A HN 0.974 nan 8.150 nan 0.000 0.512 331 G N 0.959 109.894 108.800 0.225 0.000 2.574 331 G HA2 0.041 3.998 3.960 -0.004 0.000 0.220 331 G HA3 0.041 3.998 3.960 -0.004 0.000 0.220 331 G C 0.970 175.829 174.900 -0.068 0.000 1.173 331 G CA 0.976 46.062 45.100 -0.025 0.000 0.772 331 G HN 0.855 nan 8.290 nan 0.000 0.585 332 G N -0.685 108.103 108.800 -0.020 0.000 2.325 332 G HA2 0.438 4.396 3.960 -0.004 0.000 0.298 332 G HA3 0.438 4.396 3.960 -0.004 0.000 0.298 332 G C 0.455 175.281 174.900 -0.123 0.000 1.134 332 G CA 0.019 45.028 45.100 -0.152 0.000 0.876 332 G HN 0.463 nan 8.290 nan 0.000 0.452 333 Y N 1.514 121.784 120.300 -0.049 0.000 2.457 333 Y HA 0.238 4.785 4.550 -0.006 0.000 0.292 333 Y C 1.561 177.417 175.900 -0.072 0.000 1.125 333 Y CA -0.079 57.991 58.100 -0.050 0.000 1.254 333 Y CB -0.085 38.336 38.460 -0.065 0.000 1.012 333 Y HN 0.386 nan 8.280 nan 0.000 0.555 334 S N 0.713 116.240 115.700 -0.288 0.000 2.537 334 S HA 0.138 4.606 4.470 -0.004 0.000 0.275 334 S C 0.297 174.786 174.600 -0.185 0.000 1.272 334 S CA -0.799 57.223 58.200 -0.296 0.000 1.050 334 S CB 0.162 63.136 63.200 -0.376 0.000 0.961 334 S HN 0.503 nan 8.310 nan 0.000 0.496 335 Y N 2.470 122.816 120.300 0.075 0.000 2.490 335 Y HA 0.425 4.972 4.550 -0.006 0.000 0.281 335 Y C 0.874 176.772 175.900 -0.003 0.000 1.174 335 Y CA -0.564 57.564 58.100 0.047 0.000 1.295 335 Y CB -0.163 38.342 38.460 0.076 0.000 1.062 335 Y HN 0.456 nan 8.280 nan 0.000 0.522 336 S N 1.065 116.766 115.700 0.002 0.000 2.442 336 S HA 0.281 4.748 4.470 -0.004 0.000 0.297 336 S C 0.980 175.571 174.600 -0.015 0.000 1.131 336 S CA -0.792 57.450 58.200 0.071 0.000 1.092 336 S CB 0.697 63.894 63.200 -0.005 0.000 0.998 336 S HN 0.361 nan 8.310 nan 0.000 0.478 337 M N 4.384 123.987 119.600 0.004 0.000 2.374 337 M HA -0.010 4.467 4.480 -0.004 0.000 0.264 337 M C 1.326 177.597 176.300 -0.048 0.000 1.067 337 M CA 0.790 56.071 55.300 -0.032 0.000 1.103 337 M CB -1.114 31.470 32.600 -0.027 0.000 1.402 337 M HN 0.603 nan 8.290 nan 0.000 0.444 338 L N 0.625 121.817 121.223 -0.051 0.000 2.012 338 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 338 L C 2.095 178.906 176.870 -0.099 0.000 1.073 338 L CA 2.046 56.825 54.840 -0.103 0.000 0.748 338 L CB -1.318 40.648 42.059 -0.154 0.000 0.891 338 L HN 0.308 nan 8.230 nan 0.000 0.431 339 D N -1.010 119.333 120.400 -0.095 0.000 2.123 339 D HA -0.196 4.441 4.640 -0.004 0.000 0.196 339 D C 2.140 178.374 176.300 -0.110 0.000 0.992 339 D CA 1.292 55.229 54.000 -0.106 0.000 0.833 339 D CB 0.107 40.816 40.800 -0.152 0.000 0.954 339 D HN 0.304 nan 8.370 nan 0.000 0.455 340 A N 0.008 122.761 122.820 -0.113 0.000 1.933 340 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 340 A C 2.369 179.899 177.584 -0.089 0.000 1.175 340 A CA 1.040 53.005 52.037 -0.120 0.000 0.628 340 A CB -0.723 18.209 19.000 -0.113 0.000 0.814 340 A HN 0.384 nan 8.150 nan 0.000 0.444 341 I N -0.837 119.693 120.570 -0.067 0.000 2.142 341 I HA -0.307 3.861 4.170 -0.004 0.000 0.240 341 I C 2.797 178.895 176.117 -0.032 0.000 1.078 341 I CA 1.669 62.942 61.300 -0.046 0.000 1.343 341 I CB -0.389 37.579 38.000 -0.055 0.000 1.046 341 I HN 0.303 nan 8.210 nan 0.000 0.405 342 R N 0.251 120.731 120.500 -0.032 0.000 2.091 342 R HA -0.195 4.142 4.340 -0.004 0.000 0.238 342 R C 2.424 178.738 176.300 0.024 0.000 1.136 342 R CA 1.458 57.577 56.100 0.032 0.000 0.959 342 R CB -0.339 29.987 30.300 0.044 0.000 0.856 342 R HN 0.177 nan 8.270 nan 0.000 0.437 343 R N 0.283 120.768 120.500 -0.025 0.000 2.090 343 R HA 0.030 4.367 4.340 -0.004 0.000 0.228 343 R C 2.151 178.448 176.300 -0.005 0.000 1.110 343 R CA 1.457 57.537 56.100 -0.033 0.000 0.973 343 R CB -0.654 29.590 30.300 -0.092 0.000 0.869 343 R HN 0.275 nan 8.270 nan 0.000 0.440 344 A N 0.039 122.856 122.820 -0.006 0.000 1.902 344 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 344 A C 2.263 179.910 177.584 0.106 0.000 1.181 344 A CA 1.647 53.748 52.037 0.106 0.000 0.623 344 A CB -0.741 18.337 19.000 0.130 0.000 0.818 344 A HN 0.110 nan 8.150 nan 0.000 0.443 345 V N 0.090 120.042 119.914 0.065 0.000 2.332 345 V HA -0.350 3.767 4.120 -0.004 0.000 0.248 345 V C 2.663 178.783 176.094 0.044 0.000 1.055 345 V CA 2.370 64.707 62.300 0.061 0.000 1.038 345 V CB -0.701 31.177 31.823 0.092 0.000 0.651 345 V HN 0.584 nan 8.190 nan 0.000 0.450 346 M N -0.991 118.632 119.600 0.039 0.000 2.200 346 M HA -0.115 4.363 4.480 -0.004 0.000 0.265 346 M C 2.233 178.524 176.300 -0.015 0.000 1.066 346 M CA 1.324 56.630 55.300 0.009 0.000 1.127 346 M CB -0.482 32.123 32.600 0.008 0.000 1.379 346 M HN 0.247 nan 8.290 nan 0.000 0.420 347 V N 0.695 120.622 119.914 0.023 0.000 2.332 347 V HA -0.278 3.840 4.120 -0.004 0.000 0.248 347 V C 2.623 178.684 176.094 -0.055 0.000 1.055 347 V CA 2.288 64.594 62.300 0.011 0.000 1.038 347 V CB -1.078 30.844 31.823 0.164 0.000 0.651 347 V HN 0.626 nan 8.190 nan 0.000 0.450 348 S N 0.707 116.397 115.700 -0.015 0.000 2.399 348 S HA -0.222 4.246 4.470 -0.004 0.000 0.231 348 S C 1.775 176.333 174.600 -0.069 0.000 1.022 348 S CA 1.655 59.828 58.200 -0.045 0.000 0.983 348 S CB -0.623 62.565 63.200 -0.021 0.000 0.803 348 S HN 0.606 nan 8.310 nan 0.000 0.480 349 N N 2.086 120.748 118.700 -0.062 0.000 2.188 349 N HA 0.117 4.855 4.740 -0.004 0.000 0.184 349 N C 1.705 177.144 175.510 -0.118 0.000 1.018 349 N CA 1.410 54.417 53.050 -0.072 0.000 0.858 349 N CB -0.631 37.825 38.487 -0.052 0.000 0.989 349 N HN 0.495 nan 8.380 nan 0.000 0.426 350 I N 0.921 121.384 120.570 -0.177 0.000 2.163 350 I HA -0.262 3.906 4.170 -0.004 0.000 0.243 350 I C 1.941 177.888 176.117 -0.283 0.000 1.085 350 I CA 1.012 62.142 61.300 -0.284 0.000 1.347 350 I CB -0.273 37.415 38.000 -0.520 0.000 1.044 350 I HN 0.081 nan 8.210 nan 0.000 0.408 351 L N -0.249 120.819 121.223 -0.258 0.000 2.141 351 L HA -0.200 4.137 4.340 -0.004 0.000 0.209 351 L C 2.544 179.346 176.870 -0.112 0.000 1.094 351 L CA 0.710 55.442 54.840 -0.180 0.000 0.763 351 L CB -0.516 41.464 42.059 -0.132 0.000 0.908 351 L HN 0.304 nan 8.230 nan 0.000 0.437 352 L N 0.271 121.436 121.223 -0.097 0.000 2.027 352 L HA -0.168 4.169 4.340 -0.004 0.000 0.206 352 L C 2.313 179.142 176.870 -0.067 0.000 1.074 352 L CA 1.712 56.510 54.840 -0.069 0.000 0.745 352 L CB -0.370 41.655 42.059 -0.056 0.000 0.898 352 L HN 0.066 nan 8.230 nan 0.000 0.433 353 I N 0.113 120.634 120.570 -0.083 0.000 2.208 353 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 353 I C 1.523 177.601 176.117 -0.065 0.000 1.097 353 I CA 1.247 62.504 61.300 -0.072 0.000 1.363 353 I CB -0.416 37.533 38.000 -0.084 0.000 1.051 353 I HN 0.374 nan 8.210 nan 0.000 0.413 354 N N 1.107 119.758 118.700 -0.081 0.000 2.461 354 N HA -0.028 4.709 4.740 -0.004 0.000 0.188 354 N C 0.205 175.691 175.510 -0.040 0.000 1.134 354 N CA 0.348 53.363 53.050 -0.058 0.000 0.878 354 N CB 0.163 38.608 38.487 -0.070 0.000 0.972 354 N HN 0.250 nan 8.380 nan 0.000 0.456 355 K N -1.598 118.775 120.400 -0.044 0.000 3.339 355 K HA -0.135 4.183 4.320 -0.004 0.000 0.299 355 K C 0.822 177.407 176.600 -0.026 0.000 1.270 355 K CA 0.254 56.522 56.287 -0.031 0.000 0.875 355 K CB -1.888 30.600 32.500 -0.021 0.000 1.298 355 K HN -0.055 nan 8.250 nan 0.000 0.485 356 V N 0.180 120.075 119.914 -0.033 0.000 2.358 356 V HA -0.153 3.964 4.120 -0.004 0.000 0.246 356 V C 1.033 177.111 176.094 -0.026 0.000 1.047 356 V CA 1.499 63.785 62.300 -0.023 0.000 1.035 356 V CB -0.207 31.602 31.823 -0.024 0.000 0.658 356 V HN 0.353 nan 8.190 nan 0.000 0.452 357 N N -0.594 118.084 118.700 -0.038 0.000 2.384 357 N HA 0.465 5.203 4.740 -0.004 0.000 0.301 357 N C 0.856 176.346 175.510 -0.034 0.000 1.133 357 N CA 0.415 53.443 53.050 -0.036 0.000 0.853 357 N CB 1.682 40.143 38.487 -0.043 0.000 1.241 357 N HN 0.230 nan 8.380 nan 0.000 0.502 358 E N 0.669 120.851 120.200 -0.029 0.000 2.371 358 E HA -0.045 4.302 4.350 -0.004 0.000 0.194 358 E C 0.353 176.937 176.600 -0.027 0.000 1.012 358 E CA 1.043 57.427 56.400 -0.026 0.000 0.860 358 E CB -0.279 29.407 29.700 -0.023 0.000 0.811 358 E HN 0.641 nan 8.360 nan 0.000 0.502 359 K N -1.704 118.679 120.400 -0.029 0.000 2.533 359 K HA 0.603 4.921 4.320 -0.004 0.000 0.284 359 K C -0.324 176.258 176.600 -0.030 0.000 1.025 359 K CA -0.183 56.088 56.287 -0.027 0.000 0.900 359 K CB 1.609 34.097 32.500 -0.021 0.000 1.519 359 K HN 0.191 nan 8.250 nan 0.000 0.432 360 S N 0.129 115.814 115.700 -0.025 0.000 2.798 360 S HA 0.590 5.058 4.470 -0.004 0.000 0.312 360 S C -0.230 174.362 174.600 -0.014 0.000 1.122 360 S CA -1.036 57.150 58.200 -0.025 0.000 0.949 360 S CB 0.608 63.794 63.200 -0.024 0.000 1.235 360 S HN 0.493 nan 8.310 nan 0.000 0.552 361 L N 1.893 123.112 121.223 -0.008 0.000 2.375 361 L HA 0.454 4.791 4.340 -0.004 0.000 0.271 361 L C 0.978 177.856 176.870 0.015 0.000 1.107 361 L CA -0.648 54.194 54.840 0.003 0.000 0.806 361 L CB 1.317 43.380 42.059 0.007 0.000 1.146 361 L HN 0.961 nan 8.230 nan 0.000 0.447 362 T N -0.775 113.789 114.554 0.016 0.000 2.882 362 T HA 0.161 4.508 4.350 -0.004 0.000 0.287 362 T C 0.964 175.676 174.700 0.021 0.000 1.014 362 T CA -0.739 61.374 62.100 0.021 0.000 1.049 362 T CB 1.124 70.000 68.868 0.013 0.000 1.001 362 T HN 0.471 nan 8.240 nan 0.000 0.525 363 L N 1.462 122.693 121.223 0.012 0.000 2.081 363 L HA -0.045 4.292 4.340 -0.004 0.000 0.212 363 L C 2.524 179.388 176.870 -0.010 0.000 1.080 363 L CA 1.872 56.685 54.840 -0.045 0.000 0.754 363 L CB -0.922 41.042 42.059 -0.158 0.000 0.893 363 L HN 0.805 nan 8.230 nan 0.000 0.433 364 K N -0.669 119.729 120.400 -0.004 0.000 2.057 364 K HA -0.169 4.148 4.320 -0.004 0.000 0.206 364 K C 1.988 178.652 176.600 0.106 0.000 1.050 364 K CA 1.719 58.031 56.287 0.040 0.000 0.935 364 K CB -0.203 32.297 32.500 0.000 0.000 0.715 364 K HN 0.458 nan 8.250 nan 0.000 0.439 365 E N 0.439 120.673 120.200 0.056 0.000 2.110 365 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 365 E C 1.963 178.588 176.600 0.043 0.000 0.988 365 E CA 1.097 57.523 56.400 0.045 0.000 0.804 365 E CB 0.077 29.795 29.700 0.029 0.000 0.745 365 E HN 0.043 nan 8.360 nan 0.000 0.458 366 V N 0.788 120.733 119.914 0.051 0.000 2.548 366 V HA -0.191 3.927 4.120 -0.004 0.000 0.249 366 V C 1.883 178.005 176.094 0.046 0.000 1.055 366 V CA 1.288 63.613 62.300 0.041 0.000 1.065 366 V CB -0.417 31.428 31.823 0.036 0.000 0.681 366 V HN 0.261 nan 8.190 nan 0.000 0.462 367 F N 1.615 121.522 119.950 -0.071 0.000 2.171 367 F HA -0.186 4.338 4.527 -0.004 0.000 0.300 367 F C 2.509 178.260 175.800 -0.081 0.000 1.090 367 F CA 2.088 60.044 58.000 -0.072 0.000 1.293 367 F CB -0.236 38.722 39.000 -0.070 0.000 1.013 367 F HN -0.017 nan 8.300 nan 0.000 0.486 368 R N 0.556 120.972 120.500 -0.140 0.000 2.073 368 R HA -0.131 4.206 4.340 -0.004 0.000 0.234 368 R C 2.285 178.420 176.300 -0.275 0.000 1.134 368 R CA 1.914 57.841 56.100 -0.288 0.000 0.952 368 R CB -0.536 29.668 30.300 -0.161 0.000 0.850 368 R HN 0.435 nan 8.270 nan 0.000 0.433 369 L N 0.305 121.446 121.223 -0.137 0.000 2.043 369 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 369 L C 2.577 179.368 176.870 -0.132 0.000 1.075 369 L CA 1.468 56.256 54.840 -0.086 0.000 0.752 369 L CB -0.648 41.402 42.059 -0.014 0.000 0.891 369 L HN 0.365 nan 8.230 nan 0.000 0.432 370 A N -0.763 121.951 122.820 -0.178 0.000 2.168 370 A HA -0.089 4.228 4.320 -0.004 0.000 0.215 370 A C 1.994 179.437 177.584 -0.235 0.000 1.152 370 A CA 1.809 53.742 52.037 -0.173 0.000 0.716 370 A CB -0.495 18.420 19.000 -0.142 0.000 0.794 370 A HN 0.597 nan 8.150 nan 0.000 0.465 371 T N -3.909 110.442 114.554 -0.339 0.000 3.426 371 T HA 0.173 4.521 4.350 -0.004 0.000 0.195 371 T C 1.522 176.038 174.700 -0.306 0.000 0.963 371 T CA 0.491 62.373 62.100 -0.364 0.000 1.154 371 T CB -0.769 67.757 68.868 -0.570 0.000 1.377 371 T HN 0.094 nan 8.240 nan 0.000 0.342 372 L N 2.562 123.544 121.223 -0.401 0.000 2.093 372 L HA 0.325 4.663 4.340 -0.004 0.000 0.208 372 L C 2.559 179.272 176.870 -0.262 0.000 1.085 372 L CA 2.370 56.956 54.840 -0.422 0.000 0.755 372 L CB -1.191 40.428 42.059 -0.734 0.000 0.904 372 L HN 0.583 nan 8.230 nan 0.000 0.435 373 G N -1.034 107.642 108.800 -0.206 0.000 2.421 373 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.216 373 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.216 373 G C 1.518 176.441 174.900 0.039 0.000 1.171 373 G CA 0.566 45.681 45.100 0.025 0.000 0.775 373 G HN 0.573 nan 8.290 nan 0.000 0.543 374 G N 0.882 109.660 108.800 -0.037 0.000 2.422 374 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.218 374 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.218 374 G C 2.248 177.143 174.900 -0.007 0.000 1.146 374 G CA 2.007 47.091 45.100 -0.027 0.000 0.769 374 G HN 0.719 nan 8.290 nan 0.000 0.547 375 S N 0.167 115.855 115.700 -0.021 0.000 2.368 375 S HA -0.223 4.244 4.470 -0.004 0.000 0.225 375 S C 2.254 176.897 174.600 0.072 0.000 1.030 375 S CA 1.777 59.982 58.200 0.009 0.000 0.999 375 S CB -0.501 62.682 63.200 -0.029 0.000 0.844 375 S HN 0.533 nan 8.310 nan 0.000 0.459 376 Q N 1.344 121.220 119.800 0.126 0.000 2.084 376 Q HA -0.048 4.289 4.340 -0.004 0.000 0.202 376 Q C 2.260 178.321 176.000 0.103 0.000 0.978 376 Q CA 1.430 57.335 55.803 0.169 0.000 0.844 376 Q CB -0.645 28.279 28.738 0.309 0.000 0.898 376 Q HN 0.736 nan 8.270 nan 0.000 0.426 377 A N 0.233 123.099 122.820 0.077 0.000 2.019 377 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 377 A C 1.649 179.242 177.584 0.014 0.000 1.164 377 A CA 0.937 52.998 52.037 0.040 0.000 0.644 377 A CB -0.184 18.828 19.000 0.021 0.000 0.805 377 A HN 0.413 nan 8.150 nan 0.000 0.449 378 L N -0.934 120.299 121.223 0.017 0.000 2.592 378 L HA 0.261 4.599 4.340 -0.004 0.000 0.227 378 L C 1.617 178.549 176.870 0.103 0.000 1.127 378 L CA 0.739 55.564 54.840 -0.026 0.000 0.884 378 L CB -0.929 41.151 42.059 0.035 0.000 1.065 378 L HN 0.592 nan 8.230 nan 0.000 0.457 379 G N 0.166 109.046 108.800 0.134 0.000 2.249 379 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.273 379 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.273 379 G C 0.734 175.734 174.900 0.167 0.000 1.036 379 G CA 0.676 45.878 45.100 0.170 0.000 0.824 379 G HN 0.416 nan 8.290 nan 0.000 0.504 380 L N 0.218 121.520 121.223 0.132 0.000 2.959 380 L HA 0.216 4.554 4.340 -0.004 0.000 0.259 380 L C 1.844 178.761 176.870 0.077 0.000 1.185 380 L CA 0.386 55.288 54.840 0.104 0.000 0.998 380 L CB 0.222 42.333 42.059 0.087 0.000 1.337 380 L HN 0.317 nan 8.230 nan 0.000 0.555 381 D N 0.208 120.668 120.400 0.100 0.000 2.351 381 D HA -0.127 4.511 4.640 -0.004 0.000 0.216 381 D C 1.702 178.064 176.300 0.103 0.000 0.968 381 D CA 1.059 55.126 54.000 0.112 0.000 0.899 381 D CB 0.025 40.956 40.800 0.219 0.000 0.907 381 D HN 0.286 nan 8.370 nan 0.000 0.514 382 G N 0.212 109.066 108.800 0.090 0.000 2.813 382 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.209 382 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.209 382 G C 1.265 176.201 174.900 0.060 0.000 1.150 382 G CA -0.056 45.091 45.100 0.078 0.000 0.785 382 G HN 0.320 nan 8.290 nan 0.000 0.535 383 E N -0.981 119.248 120.200 0.048 0.000 2.474 383 E HA 0.282 4.629 4.350 -0.004 0.000 0.215 383 E C 0.667 177.277 176.600 0.017 0.000 0.867 383 E CA -0.050 56.372 56.400 0.036 0.000 1.135 383 E CB 0.844 30.564 29.700 0.033 0.000 1.147 383 E HN 0.581 nan 8.360 nan 0.000 0.534 384 I N -5.280 115.288 120.570 -0.002 0.000 3.458 384 I HA 0.768 4.935 4.170 -0.004 0.000 0.316 384 I C 0.634 176.698 176.117 -0.087 0.000 1.202 384 I CA -0.597 60.675 61.300 -0.046 0.000 0.929 384 I CB 1.864 39.831 38.000 -0.055 0.000 1.340 384 I HN 0.044 nan 8.210 nan 0.000 0.481 385 G N 1.505 110.209 108.800 -0.160 0.000 2.339 385 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.209 385 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.209 385 G C -0.218 174.490 174.900 -0.321 0.000 1.015 385 G CA 0.404 45.370 45.100 -0.224 0.000 0.635 385 G HN 1.356 nan 8.290 nan 0.000 0.499 386 N N -0.999 117.525 118.700 -0.293 0.000 3.522 386 N HA 0.638 5.375 4.740 -0.004 0.000 0.328 386 N C -0.499 174.873 175.510 -0.231 0.000 1.623 386 N CA -1.027 51.831 53.050 -0.321 0.000 0.812 386 N CB -0.299 38.010 38.487 -0.296 0.000 2.008 386 N HN -0.000 nan 8.380 nan 0.000 0.601 387 F N 0.336 120.536 119.950 0.416 0.000 2.837 387 F HA 0.405 4.930 4.527 -0.004 0.000 0.298 387 F C 0.182 176.051 175.800 0.114 0.000 1.161 387 F CA -0.567 57.532 58.000 0.166 0.000 1.353 387 F CB -0.508 38.447 39.000 -0.075 0.000 0.951 387 F HN 0.240 nan 8.300 nan 0.000 0.508 388 E N 0.567 120.907 120.200 0.234 0.000 2.414 388 E HA 0.114 4.462 4.350 -0.004 0.000 0.263 388 E C 0.085 176.752 176.600 0.111 0.000 1.000 388 E CA -0.275 56.217 56.400 0.153 0.000 0.914 388 E CB 1.300 31.059 29.700 0.097 0.000 0.948 388 E HN -0.089 nan 8.360 nan 0.000 0.444 389 V N 2.756 122.722 119.914 0.087 0.000 2.694 389 V HA 0.070 4.188 4.120 -0.004 0.000 0.306 389 V C 1.473 177.602 176.094 0.058 0.000 1.054 389 V CA 1.824 64.155 62.300 0.053 0.000 1.161 389 V CB 0.565 32.428 31.823 0.067 0.000 0.916 389 V HN 1.101 nan 8.190 nan 0.000 0.490 390 G N 3.589 112.410 108.800 0.036 0.000 2.217 390 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.246 390 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.246 390 G C 0.341 175.271 174.900 0.049 0.000 0.990 390 G CA 0.188 45.316 45.100 0.046 0.000 0.627 390 G HN 0.596 nan 8.290 nan 0.000 0.522 391 K N 0.899 121.334 120.400 0.058 0.000 2.138 391 K HA 0.361 4.678 4.320 -0.004 0.000 0.251 391 K C 0.392 177.036 176.600 0.074 0.000 1.015 391 K CA -0.435 55.888 56.287 0.061 0.000 0.917 391 K CB 0.548 33.082 32.500 0.057 0.000 1.021 391 K HN 0.288 nan 8.250 nan 0.000 0.485 392 E N 1.161 121.401 120.200 0.067 0.000 2.373 392 E HA -0.038 4.310 4.350 -0.004 0.000 0.267 392 E C -0.472 176.217 176.600 0.148 0.000 1.032 392 E CA 0.068 56.523 56.400 0.091 0.000 0.889 392 E CB 0.330 30.063 29.700 0.055 0.000 0.984 392 E HN 0.305 nan 8.360 nan 0.000 0.425 393 F N 3.552 123.510 119.950 0.014 0.000 2.652 393 F HA 0.058 4.583 4.527 -0.004 0.000 0.352 393 F C -0.502 175.332 175.800 0.057 0.000 1.259 393 F CA -0.663 57.351 58.000 0.022 0.000 1.249 393 F CB -0.254 38.727 39.000 -0.031 0.000 1.628 393 F HN 0.124 nan 8.300 nan 0.000 0.654 394 D N 4.400 124.688 120.400 -0.185 0.000 2.359 394 D HA 0.605 5.243 4.640 -0.004 0.000 0.230 394 D C -0.377 175.696 176.300 -0.378 0.000 1.118 394 D CA 0.129 53.994 54.000 -0.226 0.000 0.844 394 D CB 1.277 41.998 40.800 -0.132 0.000 1.059 394 D HN 0.513 nan 8.370 nan 0.000 0.493 395 A N 2.064 124.631 122.820 -0.421 0.000 2.609 395 A HA 0.794 5.111 4.320 -0.004 0.000 0.291 395 A C -1.204 176.409 177.584 0.049 0.000 1.096 395 A CA -0.880 50.984 52.037 -0.288 0.000 0.684 395 A CB 1.197 19.709 19.000 -0.813 0.000 1.282 395 A HN 0.522 nan 8.150 nan 0.000 0.412 396 I N -0.826 119.871 120.570 0.210 0.000 2.499 396 I HA 0.706 4.874 4.170 -0.004 0.000 0.288 396 I C -1.343 174.744 176.117 -0.051 0.000 1.048 396 I CA -0.924 60.442 61.300 0.110 0.000 1.062 396 I CB 1.718 39.731 38.000 0.023 0.000 1.238 396 I HN 0.517 nan 8.210 nan 0.000 0.426 397 L N 7.615 128.651 121.223 -0.313 0.000 2.281 397 L HA 0.513 4.851 4.340 -0.004 0.000 0.285 397 L C -0.576 175.896 176.870 -0.664 0.000 1.074 397 L CA -0.081 54.245 54.840 -0.856 0.000 0.817 397 L CB 0.698 42.225 42.059 -0.886 0.000 1.168 397 L HN 0.457 nan 8.230 nan 0.000 0.434 398 I N 4.815 124.838 120.570 -0.913 0.000 2.377 398 I HA 0.347 4.514 4.170 -0.004 0.000 0.293 398 I C -0.192 175.438 176.117 -0.811 0.000 0.987 398 I CA -0.467 60.220 61.300 -1.023 0.000 1.185 398 I CB 1.255 38.172 38.000 -1.805 0.000 1.341 398 I HN 0.596 nan 8.210 nan 0.000 0.455 399 N N 8.335 126.745 118.700 -0.484 0.000 2.682 399 N HA 0.396 5.134 4.740 -0.004 0.000 0.252 399 N C -2.225 173.221 175.510 -0.108 0.000 1.081 399 N CA -2.048 50.853 53.050 -0.248 0.000 0.844 399 N CB 1.921 40.296 38.487 -0.187 0.000 1.167 399 N HN 0.109 nan 8.380 nan 0.000 0.523 400 P HA -0.077 nan 4.420 nan 0.000 0.221 400 P C 0.107 177.453 177.300 0.077 0.000 1.145 400 P CA 1.247 64.413 63.100 0.110 0.000 0.795 400 P CB 0.312 32.155 31.700 0.238 0.000 0.775 401 K N -0.774 119.648 120.400 0.037 0.000 2.577 401 K HA 0.341 4.659 4.320 -0.004 0.000 0.210 401 K C 0.527 177.102 176.600 -0.042 0.000 1.048 401 K CA -0.480 55.783 56.287 -0.039 0.000 1.188 401 K CB 0.151 32.560 32.500 -0.151 0.000 0.910 401 K HN 0.069 nan 8.250 nan 0.000 0.483 402 A N 0.786 123.589 122.820 -0.028 0.000 2.366 402 A HA 0.155 4.472 4.320 -0.004 0.000 0.250 402 A C 0.210 177.781 177.584 -0.021 0.000 1.099 402 A CA -0.179 51.838 52.037 -0.033 0.000 0.794 402 A CB 0.312 19.291 19.000 -0.035 0.000 1.056 402 A HN 0.255 nan 8.150 nan 0.000 0.499 403 S N 0.555 116.243 115.700 -0.020 0.000 2.544 403 S HA 0.245 4.712 4.470 -0.004 0.000 0.290 403 S C 0.448 175.047 174.600 -0.001 0.000 1.276 403 S CA 1.103 59.297 58.200 -0.011 0.000 1.075 403 S CB 0.136 63.331 63.200 -0.009 0.000 0.849 403 S HN 0.869 nan 8.310 nan 0.000 0.494 404 D N 1.172 121.572 120.400 0.000 0.000 3.041 404 D HA -0.176 4.461 4.640 -0.004 0.000 0.220 404 D C 0.122 176.432 176.300 0.017 0.000 1.157 404 D CA 0.994 55.000 54.000 0.009 0.000 0.876 404 D CB -1.223 39.585 40.800 0.014 0.000 1.107 404 D HN 0.509 nan 8.370 nan 0.000 0.422 405 S N 0.021 115.730 115.700 0.014 0.000 2.563 405 S HA 0.132 4.599 4.470 -0.004 0.000 0.294 405 S C -0.873 173.750 174.600 0.038 0.000 1.279 405 S CA -0.325 57.893 58.200 0.030 0.000 1.069 405 S CB 1.069 64.284 63.200 0.024 0.000 0.828 405 S HN 0.153 nan 8.310 nan 0.000 0.497 406 P HA 0.097 nan 4.420 nan 0.000 0.234 406 P C -0.206 177.131 177.300 0.063 0.000 1.167 406 P CA 0.651 63.785 63.100 0.055 0.000 0.763 406 P CB -0.127 31.609 31.700 0.061 0.000 0.835 407 I N 0.261 120.874 120.570 0.071 0.000 2.441 407 I HA 0.319 4.487 4.170 -0.004 0.000 0.295 407 I C -0.010 176.140 176.117 0.056 0.000 0.994 407 I CA -0.836 60.514 61.300 0.083 0.000 1.144 407 I CB 1.615 39.682 38.000 0.112 0.000 1.314 407 I HN -0.347 nan 8.210 nan 0.000 0.445 408 D N 7.097 127.541 120.400 0.074 0.000 2.280 408 D HA 0.489 5.126 4.640 -0.004 0.000 0.236 408 D C -0.463 175.839 176.300 0.004 0.000 1.082 408 D CA -0.201 53.796 54.000 -0.004 0.000 0.834 408 D CB 2.047 42.867 40.800 0.034 0.000 1.100 408 D HN 0.269 nan 8.370 nan 0.000 0.486 409 L N 2.063 123.207 121.223 -0.132 0.000 2.334 409 L HA 0.530 4.868 4.340 -0.004 0.000 0.275 409 L C -0.406 176.302 176.870 -0.269 0.000 1.036 409 L CA -0.772 54.053 54.840 -0.026 0.000 0.807 409 L CB 0.782 42.876 42.059 0.058 0.000 1.231 409 L HN 0.179 nan 8.230 nan 0.000 0.438 410 F N -0.251 119.750 119.950 0.084 0.000 2.577 410 F HA 0.303 4.827 4.527 -0.005 0.000 0.318 410 F C -0.135 175.764 175.800 0.165 0.000 1.065 410 F CA -0.829 57.243 58.000 0.119 0.000 0.929 410 F CB 1.179 40.231 39.000 0.087 0.000 1.237 410 F HN 0.207 nan 8.300 nan 0.000 0.468 411 Y N 1.584 122.058 120.300 0.290 0.000 2.881 411 Y HA 0.306 4.853 4.550 -0.004 0.000 0.335 411 Y C 0.988 177.039 175.900 0.252 0.000 1.263 411 Y CA 1.645 59.920 58.100 0.293 0.000 1.572 411 Y CB 0.095 38.710 38.460 0.259 0.000 1.237 411 Y HN 0.779 nan 8.280 nan 0.000 0.568 412 G N 3.932 112.513 108.800 -0.365 0.000 2.316 412 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.203 412 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.203 412 G C 0.872 175.445 174.900 -0.546 0.000 0.999 412 G CA 0.218 44.957 45.100 -0.602 0.000 0.649 412 G HN 0.565 nan 8.290 nan 0.000 0.489 413 D N -0.270 120.003 120.400 -0.210 0.000 2.183 413 D HA 0.125 4.763 4.640 -0.004 0.000 0.203 413 D C 1.254 177.397 176.300 -0.262 0.000 0.969 413 D CA 0.684 54.574 54.000 -0.184 0.000 0.842 413 D CB -0.069 40.707 40.800 -0.041 0.000 0.957 413 D HN 0.351 nan 8.370 nan 0.000 0.484 414 F N -0.287 119.611 119.950 -0.086 0.000 2.708 414 F HA 0.202 4.726 4.527 -0.004 0.000 0.300 414 F C -0.230 175.631 175.800 0.102 0.000 1.118 414 F CA -0.640 57.387 58.000 0.044 0.000 1.307 414 F CB 0.142 39.252 39.000 0.183 0.000 0.986 414 F HN -0.245 nan 8.300 nan 0.000 0.522 415 F N -2.550 117.426 119.950 0.044 0.000 2.685 415 F HA 0.842 5.366 4.527 -0.004 0.000 0.315 415 F C 0.444 176.225 175.800 -0.033 0.000 1.126 415 F CA -1.022 56.983 58.000 0.008 0.000 0.950 415 F CB 0.518 39.503 39.000 -0.025 0.000 1.360 415 F HN 0.044 nan 8.300 nan 0.000 0.469 416 G N 0.965 109.861 108.800 0.160 0.000 2.528 416 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.262 416 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.262 416 G C -0.965 173.914 174.900 -0.036 0.000 1.200 416 G CA 0.256 45.377 45.100 0.036 0.000 0.951 416 G HN 1.150 nan 8.290 nan 0.000 0.566 417 D N 1.874 122.224 120.400 -0.084 0.000 2.470 417 D HA 0.359 4.997 4.640 -0.004 0.000 0.226 417 D C 1.991 178.205 176.300 -0.143 0.000 1.196 417 D CA 0.179 54.126 54.000 -0.088 0.000 0.979 417 D CB -0.540 40.216 40.800 -0.073 0.000 1.059 417 D HN 0.686 nan 8.370 nan 0.000 0.515 418 I N 0.509 120.987 120.570 -0.153 0.000 2.928 418 I HA -0.092 4.075 4.170 -0.004 0.000 0.266 418 I C 1.833 177.798 176.117 -0.254 0.000 1.234 418 I CA 0.428 61.591 61.300 -0.229 0.000 1.483 418 I CB -0.319 37.536 38.000 -0.241 0.000 1.097 418 I HN 0.179 nan 8.210 nan 0.000 0.455 419 S N 1.055 116.629 115.700 -0.210 0.000 2.469 419 S HA -0.096 4.372 4.470 -0.004 0.000 0.238 419 S C 1.530 176.025 174.600 -0.175 0.000 0.998 419 S CA 0.980 59.051 58.200 -0.216 0.000 0.957 419 S CB -0.447 62.654 63.200 -0.165 0.000 0.764 419 S HN 0.617 nan 8.310 nan 0.000 0.514 420 E N 0.318 120.429 120.200 -0.148 0.000 2.481 420 E HA 0.452 4.799 4.350 -0.004 0.000 0.198 420 E C 1.083 177.615 176.600 -0.113 0.000 1.027 420 E CA 0.543 56.877 56.400 -0.110 0.000 0.900 420 E CB 0.814 30.460 29.700 -0.091 0.000 0.993 420 E HN 0.661 nan 8.360 nan 0.000 0.482 421 A N 0.842 123.566 122.820 -0.161 0.000 2.751 421 A HA 0.229 4.547 4.320 -0.004 0.000 0.201 421 A C 1.871 179.353 177.584 -0.170 0.000 1.619 421 A CA 0.445 52.384 52.037 -0.164 0.000 1.607 421 A CB -0.762 18.104 19.000 -0.224 0.000 1.580 421 A HN -0.019 nan 8.150 nan 0.000 0.499 422 V N -0.159 119.587 119.914 -0.280 0.000 2.370 422 V HA -0.278 3.839 4.120 -0.004 0.000 0.252 422 V C 2.225 178.228 176.094 -0.151 0.000 1.068 422 V CA 2.397 64.528 62.300 -0.283 0.000 1.061 422 V CB -1.364 30.044 31.823 -0.692 0.000 0.656 422 V HN 0.533 nan 8.190 nan 0.000 0.455 423 I N 0.193 120.601 120.570 -0.269 0.000 2.226 423 I HA -0.221 3.946 4.170 -0.004 0.000 0.245 423 I C 3.041 179.110 176.117 -0.081 0.000 1.100 423 I CA 1.884 63.037 61.300 -0.245 0.000 1.374 423 I CB -0.461 37.249 38.000 -0.483 0.000 1.057 423 I HN 0.378 nan 8.210 nan 0.000 0.413 424 Q N 0.699 120.427 119.800 -0.120 0.000 2.119 424 Q HA -0.184 4.153 4.340 -0.004 0.000 0.201 424 Q C 2.153 178.174 176.000 0.035 0.000 0.972 424 Q CA 1.090 56.832 55.803 -0.102 0.000 0.847 424 Q CB -0.190 28.542 28.738 -0.011 0.000 0.903 424 Q HN 0.526 nan 8.270 nan 0.000 0.433 425 K N 0.374 120.825 120.400 0.085 0.000 2.057 425 K HA -0.151 4.167 4.320 -0.004 0.000 0.207 425 K C 1.969 178.658 176.600 0.148 0.000 1.049 425 K CA 1.248 57.616 56.287 0.135 0.000 0.931 425 K CB -0.275 32.282 32.500 0.095 0.000 0.714 425 K HN 0.106 nan 8.250 nan 0.000 0.440 426 F N 2.050 122.024 119.950 0.040 0.000 2.102 426 F HA -0.170 4.355 4.527 -0.004 0.000 0.298 426 F C 1.760 177.580 175.800 0.034 0.000 1.105 426 F CA 1.326 59.365 58.000 0.065 0.000 1.239 426 F CB -0.401 38.688 39.000 0.150 0.000 0.991 426 F HN -0.113 nan 8.300 nan 0.000 0.474 427 L N -1.130 119.902 121.223 -0.319 0.000 2.083 427 L HA -0.247 4.091 4.340 -0.004 0.000 0.209 427 L C 2.212 178.843 176.870 -0.398 0.000 1.083 427 L CA 1.279 55.820 54.840 -0.499 0.000 0.752 427 L CB -0.791 41.039 42.059 -0.381 0.000 0.899 427 L HN 0.194 nan 8.230 nan 0.000 0.433 428 Y N -1.088 119.117 120.300 -0.158 0.000 2.448 428 Y HA 0.055 4.602 4.550 -0.005 0.000 0.289 428 Y C 1.924 177.764 175.900 -0.101 0.000 1.114 428 Y CA 0.648 58.683 58.100 -0.108 0.000 1.235 428 Y CB 0.221 38.641 38.460 -0.066 0.000 1.045 428 Y HN 0.021 nan 8.280 nan 0.000 0.554 429 L N -1.969 119.286 121.223 0.054 0.000 3.039 429 L HA 0.381 4.718 4.340 -0.004 0.000 0.269 429 L C 1.197 178.073 176.870 0.010 0.000 1.169 429 L CA -0.155 54.710 54.840 0.041 0.000 0.986 429 L CB 0.275 42.380 42.059 0.075 0.000 1.377 429 L HN -0.003 nan 8.230 nan 0.000 0.575 430 G N 0.434 109.188 108.800 -0.076 0.000 2.599 430 G HA2 0.421 4.378 3.960 -0.004 0.000 0.264 430 G HA3 0.421 4.378 3.960 -0.004 0.000 0.264 430 G C -1.006 173.881 174.900 -0.023 0.000 1.200 430 G CA 0.139 45.233 45.100 -0.010 0.000 0.896 430 G HN 0.288 nan 8.290 nan 0.000 0.536 431 D N -3.009 117.444 120.400 0.089 0.000 2.921 431 D HA 0.206 4.843 4.640 -0.004 0.000 0.329 431 D C 0.539 176.922 176.300 0.138 0.000 1.293 431 D CA -0.034 54.022 54.000 0.093 0.000 0.964 431 D CB 0.041 40.892 40.800 0.083 0.000 1.435 431 D HN 0.392 nan 8.370 nan 0.000 0.548 432 D N -0.986 119.487 120.400 0.122 0.000 2.354 432 D HA -0.139 4.498 4.640 -0.004 0.000 0.216 432 D C 1.456 177.796 176.300 0.068 0.000 0.970 432 D CA 0.778 54.837 54.000 0.098 0.000 0.905 432 D CB -0.054 40.798 40.800 0.086 0.000 0.903 432 D HN 0.252 nan 8.370 nan 0.000 0.508 433 R N -0.289 120.254 120.500 0.071 0.000 2.148 433 R HA 0.047 4.384 4.340 -0.004 0.000 0.223 433 R C 1.200 177.515 176.300 0.025 0.000 1.088 433 R CA 1.202 57.328 56.100 0.043 0.000 0.985 433 R CB -0.216 30.111 30.300 0.046 0.000 0.880 433 R HN 0.342 nan 8.270 nan 0.000 0.451 434 N N -0.115 118.619 118.700 0.057 0.000 2.424 434 N HA 0.078 4.815 4.740 -0.004 0.000 0.178 434 N C -0.111 175.341 175.510 -0.097 0.000 1.060 434 N CA 0.232 53.288 53.050 0.010 0.000 0.901 434 N CB 0.470 39.038 38.487 0.136 0.000 0.979 434 N HN 0.038 nan 8.380 nan 0.000 0.451 435 I N 1.611 122.159 120.570 -0.037 0.000 2.278 435 I HA 0.038 4.205 4.170 -0.004 0.000 0.296 435 I C 0.847 176.890 176.117 -0.123 0.000 1.121 435 I CA -0.087 61.155 61.300 -0.096 0.000 1.267 435 I CB 0.818 38.816 38.000 -0.004 0.000 1.447 435 I HN 0.116 nan 8.210 nan 0.000 0.509 436 E N 4.827 124.915 120.200 -0.186 0.000 2.086 436 E HA 0.041 4.389 4.350 -0.004 0.000 0.190 436 E C 0.010 176.513 176.600 -0.161 0.000 0.975 436 E CA 0.943 57.246 56.400 -0.162 0.000 0.813 436 E CB 0.343 29.930 29.700 -0.189 0.000 0.768 436 E HN 0.659 nan 8.360 nan 0.000 0.457 437 E N -0.116 119.978 120.200 -0.177 0.000 2.356 437 E HA 0.460 4.807 4.350 -0.004 0.000 0.275 437 E C -1.331 175.160 176.600 -0.182 0.000 0.904 437 E CA -0.482 55.799 56.400 -0.198 0.000 0.757 437 E CB 3.123 32.753 29.700 -0.117 0.000 1.232 437 E HN -0.218 nan 8.360 nan 0.000 0.442 438 V N 2.420 122.138 119.914 -0.326 0.000 2.588 438 V HA 0.421 4.539 4.120 -0.004 0.000 0.304 438 V C -1.417 174.449 176.094 -0.380 0.000 1.042 438 V CA -0.778 61.388 62.300 -0.223 0.000 0.877 438 V CB 0.981 32.687 31.823 -0.196 0.000 0.996 438 V HN 0.593 nan 8.190 nan 0.000 0.425 439 Y N 2.677 122.918 120.300 -0.097 0.000 2.376 439 Y HA 0.707 5.254 4.550 -0.004 0.000 0.340 439 Y C -0.170 175.662 175.900 -0.112 0.000 0.965 439 Y CA -0.921 57.131 58.100 -0.079 0.000 1.078 439 Y CB 2.293 40.691 38.460 -0.103 0.000 1.193 439 Y HN 0.354 nan 8.280 nan 0.000 0.452 440 V N 2.099 122.065 119.914 0.087 0.000 2.444 440 V HA 0.529 4.647 4.120 -0.004 0.000 0.294 440 V C 0.513 176.667 176.094 0.099 0.000 1.022 440 V CA -0.682 61.646 62.300 0.048 0.000 0.850 440 V CB 1.255 33.086 31.823 0.013 0.000 0.992 440 V HN 1.023 nan 8.190 nan 0.000 0.426 441 G N 3.571 112.426 108.800 0.091 0.000 2.341 441 G HA2 0.022 3.979 3.960 -0.004 0.000 0.292 441 G HA3 0.022 3.979 3.960 -0.004 0.000 0.292 441 G C 1.244 176.262 174.900 0.197 0.000 1.021 441 G CA 0.948 46.118 45.100 0.118 0.000 0.905 441 G HN 2.340 nan 8.290 nan 0.000 0.508 442 G N -2.491 106.504 108.800 0.325 0.000 2.205 442 G HA2 0.230 4.188 3.960 -0.004 0.000 0.261 442 G HA3 0.230 4.188 3.960 -0.004 0.000 0.261 442 G C 0.642 175.849 174.900 0.513 0.000 0.980 442 G CA 1.745 47.125 45.100 0.467 0.000 0.632 442 G HN 2.172 nan 8.290 nan 0.000 0.533 443 K N 0.538 121.150 120.400 0.354 0.000 2.227 443 K HA 0.770 5.088 4.320 -0.004 0.000 0.280 443 K C 0.334 177.055 176.600 0.203 0.000 1.041 443 K CA 0.288 56.743 56.287 0.279 0.000 0.905 443 K CB 0.826 33.413 32.500 0.146 0.000 1.068 443 K HN 0.686 nan 8.250 nan 0.000 0.470 444 Q N 2.013 121.875 119.800 0.103 0.000 2.307 444 Q HA 0.250 4.587 4.340 -0.004 0.000 0.261 444 Q C 0.661 176.530 176.000 -0.218 0.000 1.051 444 Q CA -0.086 55.514 55.803 -0.339 0.000 0.911 444 Q CB 0.690 29.197 28.738 -0.384 0.000 1.227 444 Q HN 0.658 nan 8.270 nan 0.000 0.418 445 V N 1.558 121.314 119.914 -0.263 0.000 3.565 445 V HA 0.270 4.387 4.120 -0.004 0.000 0.260 445 V C 0.300 176.153 176.094 -0.401 0.000 1.231 445 V CA -0.108 62.080 62.300 -0.186 0.000 1.100 445 V CB 0.770 32.545 31.823 -0.080 0.000 0.807 445 V HN 0.373 nan 8.190 nan 0.000 0.454 446 V N 1.483 121.099 119.914 -0.496 0.000 2.686 446 V HA 0.517 4.634 4.120 -0.004 0.000 0.306 446 V C -2.745 173.097 176.094 -0.420 0.000 1.065 446 V CA -1.893 60.019 62.300 -0.646 0.000 0.894 446 V CB 2.086 33.537 31.823 -0.620 0.000 1.004 446 V HN 0.148 nan 8.190 nan 0.000 0.424 447 P HA 0.181 nan 4.420 nan 0.000 0.269 447 P C -0.674 176.449 177.300 -0.294 0.000 1.215 447 P CA -0.019 62.908 63.100 -0.289 0.000 0.780 447 P CB 0.287 31.926 31.700 -0.102 0.000 0.898 448 F N 0.007 119.963 119.950 0.010 0.000 2.443 448 F HA 0.134 4.659 4.527 -0.004 0.000 0.353 448 F C 1.745 177.569 175.800 0.041 0.000 1.101 448 F CA -0.001 58.032 58.000 0.056 0.000 1.226 448 F CB -0.031 39.031 39.000 0.102 0.000 1.140 448 F HN 0.275 nan 8.300 nan 0.000 0.557 449 S N 0.000 115.822 115.700 0.203 0.000 2.498 449 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 449 S CA 0.000 58.268 58.200 0.113 0.000 1.107 449 S CB 0.000 63.245 63.200 0.076 0.000 0.593 449 S HN 0.000 nan 8.310 nan 0.000 0.517