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 2b2y_1_A DATA FIRST_RESID 12 DATA SEQUENCE EFETIERFMD CRIGRKGATG ATTTIYAVEA DGDPNAGFEX NKEPGEIQYL DATA SEQUENCE IKWKGWSHIH NTWETEETLK QQNVRGMKKL DNYKKKDQET KRWLKNASPE DATA SEQUENCE DVEYYNCQQE LTDDLHKQYQ IVGRIIAHSN QKSAAGYPDY YCKWQGLPYS DATA SEQUENCE ECSWEDGALI SKKFQACIDE YFSRKK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.450 176.600 -0.249 0.000 1.382 12 E CA 0.000 56.276 56.400 -0.206 0.000 0.976 12 E CB 0.000 29.521 29.700 -0.298 0.000 0.812 13 F N 2.488 122.441 119.950 0.006 0.000 2.404 13 F HA 0.500 4.962 4.527 -0.108 0.000 0.354 13 F C 0.805 176.614 175.800 0.014 0.000 1.122 13 F CA -1.119 56.880 58.000 -0.002 0.000 1.080 13 F CB 1.389 40.396 39.000 0.012 0.000 1.131 13 F HN -0.018 nan 8.300 nan 0.000 0.471 14 E N 1.762 122.063 120.200 0.169 0.000 2.442 14 E HA 0.111 4.396 4.350 -0.108 0.000 0.260 14 E C -0.352 176.394 176.600 0.243 0.000 1.148 14 E CA 0.326 56.788 56.400 0.104 0.000 0.976 14 E CB 0.662 30.194 29.700 -0.281 0.000 0.967 14 E HN 0.450 nan 8.360 nan 0.000 0.454 15 T N 1.204 115.962 114.554 0.339 0.000 2.886 15 T HA 0.477 4.762 4.350 -0.108 0.000 0.292 15 T C 0.346 175.238 174.700 0.320 0.000 1.012 15 T CA -0.612 61.658 62.100 0.283 0.000 0.982 15 T CB 0.837 69.811 68.868 0.176 0.000 1.018 15 T HN 0.220 nan 8.240 nan 0.000 0.451 16 I N 2.683 123.317 120.570 0.107 0.000 2.396 16 I HA 0.184 4.290 4.170 -0.108 0.000 0.289 16 I C 1.519 177.534 176.117 -0.170 0.000 1.056 16 I CA 0.005 61.175 61.300 -0.217 0.000 1.365 16 I CB 1.092 38.881 38.000 -0.350 0.000 1.407 16 I HN 0.834 nan 8.210 nan 0.000 0.509 17 E N 6.638 126.698 120.200 -0.233 0.000 2.132 17 E HA 0.116 4.402 4.350 -0.108 0.000 0.193 17 E C 0.644 177.134 176.600 -0.184 0.000 0.951 17 E CA 0.150 56.462 56.400 -0.147 0.000 0.843 17 E CB 0.704 30.338 29.700 -0.111 0.000 0.807 17 E HN 0.596 nan 8.360 nan 0.000 0.467 18 R N -0.669 119.637 120.500 -0.323 0.000 2.629 18 R HA 0.248 4.523 4.340 -0.108 0.000 0.266 18 R C -1.824 174.202 176.300 -0.456 0.000 1.051 18 R CA -0.583 55.363 56.100 -0.256 0.000 0.895 18 R CB 0.842 31.065 30.300 -0.130 0.000 1.246 18 R HN -0.068 nan 8.270 nan 0.000 0.459 19 F N 4.656 124.398 119.950 -0.346 0.000 2.413 19 F HA 0.202 4.662 4.527 -0.111 0.000 0.359 19 F C 1.291 176.872 175.800 -0.365 0.000 1.122 19 F CA -0.381 57.313 58.000 -0.509 0.000 1.160 19 F CB 1.272 39.727 39.000 -0.909 0.000 1.146 19 F HN 0.432 nan 8.300 nan 0.000 0.514 20 M N 0.637 120.082 119.600 -0.258 0.000 2.394 20 M HA 0.108 4.523 4.480 -0.108 0.000 0.266 20 M C 0.065 176.331 176.300 -0.057 0.000 1.098 20 M CA 0.934 56.117 55.300 -0.195 0.000 1.149 20 M CB -0.615 31.817 32.600 -0.280 0.000 1.369 20 M HN 0.486 nan 8.290 nan 0.000 0.450 21 D N -2.183 118.173 120.400 -0.074 0.000 2.725 21 D HA 0.315 4.890 4.640 -0.108 0.000 0.292 21 D C -1.835 174.623 176.300 0.265 0.000 1.288 21 D CA -0.445 53.632 54.000 0.128 0.000 0.784 21 D CB 2.004 42.878 40.800 0.123 0.000 1.308 21 D HN 0.120 nan 8.370 nan 0.000 0.429 22 C N 1.201 120.760 119.300 0.431 0.000 2.797 22 C HA 0.997 5.392 4.460 -0.108 0.000 0.306 22 C C -1.395 173.795 174.990 0.335 0.000 1.207 22 C CA -0.235 59.039 59.018 0.426 0.000 1.507 22 C CB 0.776 28.776 27.740 0.432 0.000 2.028 22 C HN 0.751 nan 8.230 nan 0.000 0.475 23 R N 3.518 124.109 120.500 0.152 0.000 2.728 23 R HA 0.740 5.015 4.340 -0.108 0.000 0.274 23 R C -2.149 174.066 176.300 -0.140 0.000 1.030 23 R CA -0.793 55.283 56.100 -0.040 0.000 0.876 23 R CB 0.830 30.959 30.300 -0.286 0.000 1.259 23 R HN 0.562 nan 8.270 nan 0.000 0.468 24 I N 0.802 121.306 120.570 -0.110 0.000 2.404 24 I HA 0.677 4.782 4.170 -0.108 0.000 0.293 24 I C 0.111 176.076 176.117 -0.253 0.000 0.992 24 I CA -0.200 61.034 61.300 -0.111 0.000 1.149 24 I CB 2.133 40.158 38.000 0.040 0.000 1.315 24 I HN 0.877 nan 8.210 nan 0.000 0.446 25 G N 4.289 112.736 108.800 -0.589 0.000 2.727 25 G HA2 0.478 4.373 3.960 -0.108 0.000 0.289 25 G HA3 0.478 4.373 3.960 -0.108 0.000 0.289 25 G C -1.299 172.728 174.900 -1.455 0.000 1.418 25 G CA -1.007 43.318 45.100 -1.291 0.000 0.818 25 G HN 0.556 nan 8.290 nan 0.000 0.486 26 R N 0.396 119.931 120.500 -1.608 0.000 2.638 26 R HA 0.095 4.370 4.340 -0.108 0.000 0.268 26 R C 0.083 176.162 176.300 -0.368 0.000 1.006 26 R CA 0.280 55.958 56.100 -0.704 0.000 1.088 26 R CB 0.258 30.378 30.300 -0.300 0.000 0.950 26 R HN 0.370 nan 8.270 nan 0.000 0.419 27 K N 2.248 122.538 120.400 -0.183 0.000 2.412 27 K HA 0.067 4.323 4.320 -0.108 0.000 0.281 27 K C 0.798 177.345 176.600 -0.088 0.000 1.027 27 K CA 0.998 57.219 56.287 -0.109 0.000 0.989 27 K CB 0.760 33.232 32.500 -0.047 0.000 0.935 27 K HN 0.929 nan 8.250 nan 0.000 0.475 28 G N 1.560 110.318 108.800 -0.071 0.000 2.176 28 G HA2 -0.312 3.583 3.960 -0.108 0.000 0.253 28 G HA3 -0.312 3.583 3.960 -0.108 0.000 0.253 28 G C 0.286 175.152 174.900 -0.057 0.000 0.979 28 G CA 0.092 45.163 45.100 -0.047 0.000 0.641 28 G HN 0.727 nan 8.290 nan 0.000 0.530 29 A N 1.103 123.861 122.820 -0.104 0.000 3.091 29 A HA 0.670 4.925 4.320 -0.108 0.000 0.264 29 A C 0.849 178.399 177.584 -0.056 0.000 1.673 29 A CA 1.338 53.308 52.037 -0.112 0.000 1.362 29 A CB -0.616 18.255 19.000 -0.215 0.000 1.137 29 A HN 1.765 nan 8.150 nan 0.000 0.617 30 T N -2.730 111.826 114.554 0.004 0.000 2.864 30 T HA 0.701 4.986 4.350 -0.108 0.000 0.299 30 T C 0.205 174.944 174.700 0.065 0.000 1.166 30 T CA -0.152 61.993 62.100 0.075 0.000 1.007 30 T CB 1.114 70.030 68.868 0.081 0.000 1.219 30 T HN 2.037 nan 8.240 nan 0.000 0.506 31 G N 0.224 109.084 108.800 0.099 0.000 3.490 31 G HA2 0.267 4.162 3.960 -0.108 0.000 0.646 31 G HA3 0.267 4.162 3.960 -0.108 0.000 0.646 31 G C 1.029 175.926 174.900 -0.006 0.000 1.058 31 G CA 0.371 45.502 45.100 0.051 0.000 1.199 31 G HN 2.445 nan 8.290 nan 0.000 0.569 32 A N 0.741 123.533 122.820 -0.046 0.000 3.716 32 A HA -0.247 4.008 4.320 -0.108 0.000 0.269 32 A C 2.200 179.731 177.584 -0.087 0.000 1.016 32 A CA 3.451 55.436 52.037 -0.087 0.000 1.012 32 A CB -2.040 16.914 19.000 -0.076 0.000 0.981 32 A HN 2.809 nan 8.150 nan 0.000 0.715 33 T N -4.936 109.585 114.554 -0.055 0.000 3.043 33 T HA 0.344 4.629 4.350 -0.108 0.000 0.272 33 T C 1.030 175.704 174.700 -0.045 0.000 0.990 33 T CA 1.270 63.339 62.100 -0.052 0.000 0.897 33 T CB -0.069 68.782 68.868 -0.028 0.000 1.111 33 T HN 1.244 nan 8.240 nan 0.000 0.529 34 T N 0.269 114.812 114.554 -0.019 0.000 3.054 34 T HA 0.188 4.474 4.350 -0.108 0.000 0.255 34 T C 0.920 175.632 174.700 0.020 0.000 1.035 34 T CA 0.144 62.279 62.100 0.057 0.000 0.941 34 T CB -0.491 68.507 68.868 0.216 0.000 1.026 34 T HN 0.498 nan 8.240 nan 0.000 0.533 35 T N 0.763 115.225 114.554 -0.153 0.000 2.926 35 T HA 0.290 4.575 4.350 -0.108 0.000 0.307 35 T C 1.410 175.955 174.700 -0.257 0.000 1.059 35 T CA -0.838 61.089 62.100 -0.289 0.000 1.122 35 T CB 0.552 68.968 68.868 -0.753 0.000 0.972 35 T HN -0.025 nan 8.240 nan 0.000 0.545 36 I N 2.378 122.883 120.570 -0.109 0.000 2.229 36 I HA -0.218 3.887 4.170 -0.108 0.000 0.250 36 I C 1.849 177.984 176.117 0.029 0.000 1.096 36 I CA 1.962 63.269 61.300 0.011 0.000 1.358 36 I CB -0.784 37.273 38.000 0.094 0.000 1.047 36 I HN 0.976 nan 8.210 nan 0.000 0.422 37 Y N -0.533 119.791 120.300 0.039 0.000 2.490 37 Y HA 0.427 4.914 4.550 -0.105 0.000 0.285 37 Y C 2.263 178.182 175.900 0.031 0.000 1.117 37 Y CA 0.624 58.744 58.100 0.034 0.000 1.262 37 Y CB -1.201 37.284 38.460 0.042 0.000 1.043 37 Y HN 0.022 nan 8.280 nan 0.000 0.553 38 A N 0.835 123.469 122.820 -0.309 0.000 1.930 38 A HA -0.012 4.243 4.320 -0.108 0.000 0.215 38 A C 2.197 179.754 177.584 -0.046 0.000 1.176 38 A CA 1.495 53.449 52.037 -0.140 0.000 0.632 38 A CB -1.073 17.787 19.000 -0.233 0.000 0.819 38 A HN 0.313 nan 8.150 nan 0.000 0.445 39 V N 0.224 120.106 119.914 -0.054 0.000 2.307 39 V HA -0.258 3.797 4.120 -0.108 0.000 0.245 39 V C 2.372 178.473 176.094 0.012 0.000 1.045 39 V CA 2.311 64.605 62.300 -0.011 0.000 1.024 39 V CB -0.769 31.055 31.823 0.003 0.000 0.651 39 V HN 0.638 nan 8.190 nan 0.000 0.449 40 E N -0.003 120.214 120.200 0.029 0.000 2.150 40 E HA -0.141 4.145 4.350 -0.108 0.000 0.193 40 E C 2.194 178.815 176.600 0.036 0.000 0.985 40 E CA 1.241 57.661 56.400 0.034 0.000 0.814 40 E CB -0.240 29.486 29.700 0.042 0.000 0.752 40 E HN 0.617 nan 8.360 nan 0.000 0.466 41 A N 0.864 123.715 122.820 0.051 0.000 1.943 41 A HA -0.073 4.183 4.320 -0.108 0.000 0.213 41 A C 1.317 178.922 177.584 0.036 0.000 1.181 41 A CA 1.006 53.074 52.037 0.052 0.000 0.653 41 A CB 0.336 19.385 19.000 0.082 0.000 0.833 41 A HN 0.062 nan 8.150 nan 0.000 0.451 42 D N -1.623 118.793 120.400 0.027 0.000 2.520 42 D HA 0.362 4.938 4.640 -0.108 0.000 0.223 42 D C 0.693 176.999 176.300 0.010 0.000 1.186 42 D CA 0.931 54.942 54.000 0.018 0.000 0.821 42 D CB 0.861 41.671 40.800 0.017 0.000 1.072 42 D HN 0.598 nan 8.370 nan 0.000 0.518 43 G N 1.777 110.582 108.800 0.008 0.000 2.675 43 G HA2 -0.161 3.734 3.960 -0.108 0.000 0.686 43 G HA3 -0.161 3.734 3.960 -0.108 0.000 0.686 43 G C -1.051 173.848 174.900 -0.002 0.000 1.215 43 G CA -0.870 44.233 45.100 0.005 0.000 0.777 43 G HN 0.025 nan 8.290 nan 0.000 0.638 44 D N 1.727 122.126 120.400 -0.003 0.000 2.343 44 D HA 0.398 4.973 4.640 -0.108 0.000 0.255 44 D C -0.126 176.161 176.300 -0.022 0.000 1.187 44 D CA -1.784 52.208 54.000 -0.012 0.000 0.875 44 D CB 1.356 42.149 40.800 -0.012 0.000 1.136 44 D HN 0.132 nan 8.370 nan 0.000 0.469 45 P HA -0.090 nan 4.420 nan 0.000 0.231 45 P C 0.412 177.673 177.300 -0.064 0.000 1.158 45 P CA 0.557 63.633 63.100 -0.041 0.000 0.763 45 P CB 0.371 32.045 31.700 -0.043 0.000 0.805 46 N N -0.443 118.207 118.700 -0.083 0.000 2.214 46 N HA 0.211 4.886 4.740 -0.108 0.000 0.214 46 N C 1.521 177.025 175.510 -0.009 0.000 1.132 46 N CA 0.159 53.144 53.050 -0.108 0.000 0.856 46 N CB -0.318 38.030 38.487 -0.232 0.000 1.020 46 N HN -0.160 nan 8.380 nan 0.000 0.509 47 A N -0.198 122.621 122.820 -0.001 0.000 1.927 47 A HA -0.107 4.148 4.320 -0.108 0.000 0.220 47 A C 1.835 179.438 177.584 0.031 0.000 1.185 47 A CA 1.832 53.879 52.037 0.016 0.000 0.639 47 A CB -1.036 17.971 19.000 0.011 0.000 0.820 47 A HN 0.361 nan 8.150 nan 0.000 0.451 48 G N -2.640 106.189 108.800 0.047 0.000 3.434 48 G HA2 0.380 4.275 3.960 -0.108 0.000 0.258 48 G HA3 0.380 4.275 3.960 -0.108 0.000 0.258 48 G C -0.041 174.893 174.900 0.058 0.000 1.128 48 G CA -0.412 44.711 45.100 0.039 0.000 0.792 48 G HN 0.273 nan 8.290 nan 0.000 0.539 49 F N 2.089 122.003 119.950 -0.060 0.000 2.427 49 F HA 0.438 4.947 4.527 -0.031 0.000 0.352 49 F C 0.558 176.320 175.800 -0.064 0.000 1.100 49 F CA -0.812 57.147 58.000 -0.068 0.000 1.191 49 F CB 0.981 39.924 39.000 -0.096 0.000 1.128 49 F HN 0.235 nan 8.300 nan 0.000 0.533 53 K N -0.516 119.787 120.400 -0.162 0.000 3.573 53 K HA -0.130 4.125 4.320 -0.108 0.000 0.280 53 K C -0.817 175.722 176.600 -0.102 0.000 1.257 53 K CA 1.277 57.492 56.287 -0.119 0.000 0.990 53 K CB -0.833 31.594 32.500 -0.122 0.000 1.297 53 K HN 0.644 nan 8.250 nan 0.000 0.488 54 E N 0.463 120.586 120.200 -0.128 0.000 2.291 54 E HA 0.260 4.545 4.350 -0.108 0.000 0.276 54 E C -2.648 173.978 176.600 0.042 0.000 0.896 54 E CA -1.768 54.623 56.400 -0.015 0.000 0.774 54 E CB 2.091 31.831 29.700 0.066 0.000 1.227 54 E HN -0.071 nan 8.360 nan 0.000 0.413 55 P HA 0.139 nan 4.420 nan 0.000 0.269 55 P C 0.100 177.531 177.300 0.218 0.000 1.209 55 P CA -0.128 63.036 63.100 0.107 0.000 0.776 55 P CB 0.951 32.685 31.700 0.058 0.000 0.876 56 G N 1.028 109.965 108.800 0.228 0.000 2.537 56 G HA2 0.445 4.340 3.960 -0.108 0.000 0.297 56 G HA3 0.445 4.340 3.960 -0.108 0.000 0.297 56 G C -1.061 173.849 174.900 0.016 0.000 1.310 56 G CA -0.420 44.795 45.100 0.191 0.000 1.027 56 G HN 0.652 nan 8.290 nan 0.000 0.505 57 E N -0.614 119.537 120.200 -0.082 0.000 2.313 57 E HA 0.216 4.501 4.350 -0.108 0.000 0.280 57 E C -0.068 176.455 176.600 -0.128 0.000 0.898 57 E CA -0.709 55.639 56.400 -0.085 0.000 0.803 57 E CB 1.375 31.017 29.700 -0.098 0.000 1.286 57 E HN 0.637 nan 8.360 nan 0.000 0.401 58 I N 1.498 122.005 120.570 -0.105 0.000 2.741 58 I HA 0.103 4.208 4.170 -0.108 0.000 0.288 58 I C -0.622 175.330 176.117 -0.274 0.000 1.192 58 I CA 0.295 61.485 61.300 -0.183 0.000 1.426 58 I CB 0.332 38.233 38.000 -0.164 0.000 1.367 58 I HN 0.468 nan 8.210 nan 0.000 0.563 59 Q N 5.025 124.635 119.800 -0.317 0.000 2.423 59 Q HA 0.557 4.833 4.340 -0.108 0.000 0.278 59 Q C -1.809 174.109 176.000 -0.137 0.000 1.097 59 Q CA -0.714 54.981 55.803 -0.180 0.000 0.809 59 Q CB 2.681 31.400 28.738 -0.032 0.000 1.391 59 Q HN 0.647 nan 8.270 nan 0.000 0.428 60 Y N 0.524 121.036 120.300 0.354 0.000 2.364 60 Y HA 0.408 4.900 4.550 -0.096 0.000 0.340 60 Y C -0.618 175.241 175.900 -0.068 0.000 0.975 60 Y CA -1.073 57.166 58.100 0.233 0.000 1.089 60 Y CB 1.209 39.809 38.460 0.233 0.000 1.192 60 Y HN 0.449 nan 8.280 nan 0.000 0.454 61 L N 5.147 126.148 121.223 -0.370 0.000 2.313 61 L HA 0.492 4.767 4.340 -0.108 0.000 0.282 61 L C -0.880 175.579 176.870 -0.685 0.000 1.092 61 L CA -0.163 54.082 54.840 -0.991 0.000 0.831 61 L CB -0.200 40.988 42.059 -1.451 0.000 1.159 61 L HN 0.518 nan 8.230 nan 0.000 0.442 62 I N 4.703 124.830 120.570 -0.740 0.000 2.433 62 I HA 0.333 4.439 4.170 -0.108 0.000 0.292 62 I C -0.441 175.089 176.117 -0.979 0.000 1.001 62 I CA -1.063 59.642 61.300 -0.990 0.000 1.119 62 I CB 1.752 38.930 38.000 -1.371 0.000 1.289 62 I HN 0.498 nan 8.210 nan 0.000 0.438 63 K N 6.429 126.322 120.400 -0.844 0.000 2.253 63 K HA 0.292 4.547 4.320 -0.108 0.000 0.277 63 K C -1.655 174.578 176.600 -0.612 0.000 1.053 63 K CA -0.151 55.758 56.287 -0.630 0.000 0.892 63 K CB 0.399 32.587 32.500 -0.521 0.000 1.102 63 K HN 0.315 nan 8.250 nan 0.000 0.469 64 W N 3.890 125.082 121.300 -0.180 0.000 2.316 64 W HA 0.339 4.934 4.660 -0.108 0.000 0.321 64 W C 0.383 176.930 176.519 0.046 0.000 1.203 64 W CA -0.787 56.524 57.345 -0.056 0.000 1.214 64 W CB 0.727 30.178 29.460 -0.016 0.000 1.169 64 W HN 0.417 nan 8.180 nan 0.000 0.561 65 K N 1.626 122.214 120.400 0.312 0.000 2.451 65 K HA 0.260 4.515 4.320 -0.108 0.000 0.280 65 K C 1.157 177.863 176.600 0.177 0.000 1.020 65 K CA 1.226 57.618 56.287 0.175 0.000 1.008 65 K CB 0.088 32.670 32.500 0.137 0.000 0.917 65 K HN 0.821 nan 8.250 nan 0.000 0.478 66 G N 3.259 112.067 108.800 0.013 0.000 2.184 66 G HA2 -0.249 3.646 3.960 -0.108 0.000 0.264 66 G HA3 -0.249 3.646 3.960 -0.108 0.000 0.264 66 G C -0.819 173.839 174.900 -0.403 0.000 0.975 66 G CA 0.422 45.407 45.100 -0.191 0.000 0.642 66 G HN 0.640 nan 8.290 nan 0.000 0.536 67 W N 1.004 122.310 121.300 0.010 0.000 2.819 67 W HA 0.662 5.258 4.660 -0.106 0.000 0.337 67 W C 0.712 177.246 176.519 0.025 0.000 1.077 67 W CA -0.315 57.043 57.345 0.023 0.000 1.226 67 W CB 1.395 30.860 29.460 0.008 0.000 1.419 67 W HN 0.443 nan 8.180 nan 0.000 0.502 68 S N 0.487 116.384 115.700 0.327 0.000 2.603 68 S HA 0.081 4.486 4.470 -0.108 0.000 0.268 68 S C 0.923 175.455 174.600 -0.113 0.000 1.317 68 S CA -0.354 57.829 58.200 -0.028 0.000 1.012 68 S CB 0.638 63.723 63.200 -0.191 0.000 0.926 68 S HN 0.613 nan 8.310 nan 0.000 0.539 69 H N 0.335 119.219 119.070 -0.310 0.000 2.520 69 H HA -0.092 4.399 4.556 -0.109 0.000 0.295 69 H C 1.573 176.775 175.328 -0.209 0.000 1.096 69 H CA 1.665 57.577 56.048 -0.226 0.000 1.249 69 H CB -0.091 29.555 29.762 -0.193 0.000 1.365 69 H HN 0.617 nan 8.280 nan 0.000 0.556 70 I N 0.841 121.257 120.570 -0.257 0.000 3.001 70 I HA -0.185 3.920 4.170 -0.108 0.000 0.268 70 I C 1.169 177.231 176.117 -0.091 0.000 1.267 70 I CA 0.810 62.005 61.300 -0.174 0.000 1.472 70 I CB -0.065 37.782 38.000 -0.254 0.000 1.089 70 I HN 0.248 nan 8.210 nan 0.000 0.468 71 H N 0.354 119.517 119.070 0.155 0.000 2.520 71 H HA 0.234 4.725 4.556 -0.108 0.000 0.284 71 H C -0.000 175.386 175.328 0.098 0.000 1.037 71 H CA -0.274 55.878 56.048 0.174 0.000 1.168 71 H CB -0.282 29.586 29.762 0.176 0.000 1.497 71 H HN 0.268 nan 8.280 nan 0.000 0.547 72 N N 2.280 121.026 118.700 0.077 0.000 2.454 72 N HA 0.009 4.684 4.740 -0.108 0.000 0.254 72 N C 0.635 176.116 175.510 -0.048 0.000 1.228 72 N CA 0.513 53.531 53.050 -0.052 0.000 0.900 72 N CB 0.861 39.236 38.487 -0.186 0.000 1.089 72 N HN 0.313 nan 8.380 nan 0.000 0.449 73 T N -2.554 111.972 114.554 -0.046 0.000 2.896 73 T HA 0.579 4.864 4.350 -0.108 0.000 0.297 73 T C -0.961 173.667 174.700 -0.120 0.000 1.108 73 T CA -0.909 61.196 62.100 0.009 0.000 1.004 73 T CB 0.754 69.739 68.868 0.196 0.000 1.159 73 T HN 0.350 nan 8.240 nan 0.000 0.499 74 W N 1.023 122.328 121.300 0.009 0.000 2.381 74 W HA 0.660 5.271 4.660 -0.081 0.000 0.329 74 W C 0.601 177.140 176.519 0.032 0.000 1.157 74 W CA -0.177 57.164 57.345 -0.005 0.000 1.240 74 W CB 0.902 30.339 29.460 -0.037 0.000 1.199 74 W HN 0.659 nan 8.180 nan 0.000 0.579 75 E N 0.308 120.684 120.200 0.293 0.000 2.445 75 E HA 0.399 4.685 4.350 -0.108 0.000 0.279 75 E C -0.824 175.935 176.600 0.265 0.000 1.018 75 E CA -0.784 55.758 56.400 0.236 0.000 0.816 75 E CB 1.760 31.590 29.700 0.218 0.000 1.356 75 E HN 0.344 nan 8.360 nan 0.000 0.462 76 T N -3.226 111.462 114.554 0.223 0.000 2.930 76 T HA 0.327 4.612 4.350 -0.108 0.000 0.290 76 T C 0.961 175.817 174.700 0.260 0.000 1.052 76 T CA -0.721 61.523 62.100 0.240 0.000 1.017 76 T CB 2.191 71.134 68.868 0.125 0.000 1.137 76 T HN 0.539 nan 8.240 nan 0.000 0.511 77 E N 0.207 120.579 120.200 0.286 0.000 2.097 77 E HA -0.267 4.018 4.350 -0.108 0.000 0.196 77 E C 1.799 178.476 176.600 0.129 0.000 1.000 77 E CA 1.831 58.350 56.400 0.198 0.000 0.804 77 E CB 0.016 29.822 29.700 0.176 0.000 0.740 77 E HN 0.838 nan 8.360 nan 0.000 0.454 78 E N -0.650 119.618 120.200 0.112 0.000 2.028 78 E HA -0.174 4.111 4.350 -0.108 0.000 0.191 78 E C 2.109 178.754 176.600 0.075 0.000 0.988 78 E CA 1.920 58.366 56.400 0.077 0.000 0.799 78 E CB -0.077 29.659 29.700 0.060 0.000 0.755 78 E HN 0.401 nan 8.360 nan 0.000 0.447 79 T N -0.415 114.193 114.554 0.090 0.000 2.833 79 T HA -0.160 4.125 4.350 -0.108 0.000 0.269 79 T C 1.894 176.652 174.700 0.098 0.000 1.054 79 T CA 0.806 62.956 62.100 0.084 0.000 1.135 79 T CB -0.262 68.661 68.868 0.092 0.000 0.869 79 T HN 0.021 nan 8.240 nan 0.000 0.466 80 L N 1.164 122.462 121.223 0.125 0.000 1.989 80 L HA 0.033 4.309 4.340 -0.108 0.000 0.211 80 L C 2.780 179.697 176.870 0.078 0.000 1.071 80 L CA 1.799 56.718 54.840 0.133 0.000 0.749 80 L CB -0.940 41.197 42.059 0.130 0.000 0.890 80 L HN 0.241 nan 8.230 nan 0.000 0.431 81 K N -1.094 119.340 120.400 0.056 0.000 2.026 81 K HA -0.184 4.071 4.320 -0.108 0.000 0.208 81 K C 2.086 178.691 176.600 0.009 0.000 1.048 81 K CA 1.377 57.676 56.287 0.020 0.000 0.929 81 K CB -0.180 32.333 32.500 0.022 0.000 0.713 81 K HN 0.374 nan 8.250 nan 0.000 0.439 82 Q N 0.241 120.057 119.800 0.027 0.000 2.197 82 Q HA -0.223 4.053 4.340 -0.108 0.000 0.207 82 Q C 1.539 177.556 176.000 0.028 0.000 0.984 82 Q CA 1.459 57.277 55.803 0.025 0.000 0.869 82 Q CB 0.002 28.759 28.738 0.031 0.000 0.906 82 Q HN 0.401 nan 8.270 nan 0.000 0.426 83 Q N 0.128 119.948 119.800 0.033 0.000 2.320 83 Q HA 0.035 4.310 4.340 -0.108 0.000 0.201 83 Q C -0.714 175.305 176.000 0.033 0.000 0.910 83 Q CA -0.128 55.705 55.803 0.049 0.000 0.946 83 Q CB 0.176 28.932 28.738 0.030 0.000 1.062 83 Q HN 0.429 nan 8.270 nan 0.000 0.503 84 N N -0.274 118.383 118.700 -0.071 0.000 2.705 84 N HA -0.179 4.496 4.740 -0.108 0.000 0.255 84 N C -0.342 174.977 175.510 -0.318 0.000 1.008 84 N CA 0.397 53.269 53.050 -0.297 0.000 0.742 84 N CB -1.752 36.347 38.487 -0.646 0.000 0.906 84 N HN 0.173 nan 8.380 nan 0.000 0.541 85 V N -2.592 117.279 119.914 -0.071 0.000 3.083 85 V HA 0.443 4.499 4.120 -0.108 0.000 0.306 85 V C 0.991 177.089 176.094 0.008 0.000 1.077 85 V CA -0.708 61.617 62.300 0.042 0.000 1.073 85 V CB 1.346 33.295 31.823 0.210 0.000 1.081 85 V HN 0.209 nan 8.190 nan 0.000 0.474 86 R N 1.314 121.860 120.500 0.076 0.000 2.573 86 R HA 0.615 4.891 4.340 -0.108 0.000 0.272 86 R C 1.016 177.355 176.300 0.064 0.000 1.009 86 R CA -0.058 56.073 56.100 0.051 0.000 1.059 86 R CB 1.160 31.506 30.300 0.076 0.000 1.112 86 R HN 1.535 nan 8.270 nan 0.000 0.517 87 G N 0.850 109.675 108.800 0.042 0.000 2.175 87 G HA2 -0.241 3.655 3.960 -0.108 0.000 0.244 87 G HA3 -0.241 3.655 3.960 -0.108 0.000 0.244 87 G C 0.934 175.864 174.900 0.050 0.000 0.982 87 G CA 0.060 45.184 45.100 0.039 0.000 0.641 87 G HN 0.438 nan 8.290 nan 0.000 0.527 88 M N -0.176 119.450 119.600 0.042 0.000 2.252 88 M HA -0.127 4.288 4.480 -0.108 0.000 0.257 88 M C 2.316 178.643 176.300 0.044 0.000 1.077 88 M CA 2.267 57.596 55.300 0.048 0.000 1.066 88 M CB -0.724 31.889 32.600 0.022 0.000 1.380 88 M HN 0.340 nan 8.290 nan 0.000 0.412 89 K N 0.770 121.190 120.400 0.033 0.000 2.152 89 K HA -0.118 4.137 4.320 -0.108 0.000 0.206 89 K C 1.728 178.343 176.600 0.026 0.000 1.048 89 K CA 1.403 57.702 56.287 0.020 0.000 0.933 89 K CB -0.115 32.396 32.500 0.019 0.000 0.721 89 K HN 0.338 nan 8.250 nan 0.000 0.447 90 K N -0.133 120.315 120.400 0.080 0.000 2.147 90 K HA -0.137 4.118 4.320 -0.108 0.000 0.205 90 K C 1.885 178.477 176.600 -0.014 0.000 1.049 90 K CA 1.173 57.537 56.287 0.128 0.000 0.936 90 K CB -0.237 32.425 32.500 0.271 0.000 0.722 90 K HN 0.097 nan 8.250 nan 0.000 0.446 91 L N 1.891 123.106 121.223 -0.014 0.000 2.046 91 L HA -0.168 4.107 4.340 -0.108 0.000 0.208 91 L C 1.477 178.157 176.870 -0.315 0.000 1.077 91 L CA 1.931 56.529 54.840 -0.403 0.000 0.747 91 L CB -0.380 41.617 42.059 -0.102 0.000 0.896 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 D N -0.343 119.974 120.400 -0.139 0.000 2.117 92 D HA -0.164 4.412 4.640 -0.108 0.000 0.197 92 D C 1.801 178.039 176.300 -0.104 0.000 0.987 92 D CA 1.253 55.193 54.000 -0.100 0.000 0.829 92 D CB -0.276 40.493 40.800 -0.051 0.000 0.961 92 D HN 0.437 nan 8.370 nan 0.000 0.460 93 N N 0.344 118.992 118.700 -0.086 0.000 2.142 93 N HA -0.176 4.500 4.740 -0.108 0.000 0.186 93 N C 1.843 177.294 175.510 -0.099 0.000 1.023 93 N CA 0.543 53.555 53.050 -0.064 0.000 0.852 93 N CB -0.703 37.773 38.487 -0.017 0.000 0.998 93 N HN 0.295 nan 8.380 nan 0.000 0.424 94 Y N 2.094 122.194 120.300 -0.334 0.000 2.165 94 Y HA -0.176 4.306 4.550 -0.113 0.000 0.286 94 Y C 2.079 177.816 175.900 -0.273 0.000 1.155 94 Y CA 1.697 59.559 58.100 -0.398 0.000 1.164 94 Y CB -0.060 37.848 38.460 -0.920 0.000 0.978 94 Y HN -0.030 nan 8.280 nan 0.000 0.513 95 K N -0.009 120.251 120.400 -0.233 0.000 2.097 95 K HA -0.156 4.099 4.320 -0.108 0.000 0.206 95 K C 2.022 178.515 176.600 -0.178 0.000 1.049 95 K CA 1.704 57.883 56.287 -0.180 0.000 0.933 95 K CB -0.102 32.344 32.500 -0.090 0.000 0.717 95 K HN 0.299 nan 8.250 nan 0.000 0.442 96 K N 0.617 120.927 120.400 -0.151 0.000 2.103 96 K HA -0.114 4.141 4.320 -0.108 0.000 0.204 96 K C 2.064 178.581 176.600 -0.139 0.000 1.052 96 K CA 0.910 57.123 56.287 -0.122 0.000 0.945 96 K CB 0.015 32.464 32.500 -0.085 0.000 0.722 96 K HN -0.099 nan 8.250 nan 0.000 0.443 97 K N 1.932 122.232 120.400 -0.166 0.000 2.103 97 K HA -0.147 4.108 4.320 -0.108 0.000 0.204 97 K C 1.571 178.058 176.600 -0.189 0.000 1.052 97 K CA 1.609 57.809 56.287 -0.145 0.000 0.945 97 K CB -0.375 32.044 32.500 -0.135 0.000 0.722 97 K HN 0.014 nan 8.250 nan 0.000 0.443 98 D N -0.394 119.815 120.400 -0.317 0.000 2.104 98 D HA -0.162 4.413 4.640 -0.108 0.000 0.194 98 D C 1.754 177.955 176.300 -0.164 0.000 0.994 98 D CA 1.219 55.055 54.000 -0.273 0.000 0.830 98 D CB 0.105 40.690 40.800 -0.357 0.000 0.959 98 D HN 0.167 nan 8.370 nan 0.000 0.452 99 Q N 0.103 119.805 119.800 -0.162 0.000 2.124 99 Q HA -0.191 4.084 4.340 -0.108 0.000 0.202 99 Q C 2.117 177.993 176.000 -0.207 0.000 0.977 99 Q CA 1.206 56.916 55.803 -0.156 0.000 0.850 99 Q CB -0.336 28.316 28.738 -0.143 0.000 0.901 99 Q HN 0.566 nan 8.270 nan 0.000 0.429 100 E N 0.089 120.164 120.200 -0.208 0.000 2.051 100 E HA -0.147 4.138 4.350 -0.108 0.000 0.192 100 E C 1.795 178.242 176.600 -0.255 0.000 0.991 100 E CA 1.769 57.984 56.400 -0.308 0.000 0.799 100 E CB 0.142 29.757 29.700 -0.142 0.000 0.748 100 E HN 0.254 nan 8.360 nan 0.000 0.449 101 T N 1.285 115.802 114.554 -0.063 0.000 2.674 101 T HA -0.144 4.141 4.350 -0.108 0.000 0.265 101 T C 1.695 176.375 174.700 -0.033 0.000 1.039 101 T CA 1.401 63.526 62.100 0.042 0.000 1.150 101 T CB -0.161 68.746 68.868 0.065 0.000 0.864 101 T HN 0.131 nan 8.240 nan 0.000 0.427 102 K N 0.888 121.231 120.400 -0.095 0.000 2.074 102 K HA -0.132 4.123 4.320 -0.108 0.000 0.209 102 K C 2.472 179.000 176.600 -0.120 0.000 1.048 102 K CA 1.201 57.421 56.287 -0.112 0.000 0.926 102 K CB -0.273 32.164 32.500 -0.106 0.000 0.713 102 K HN 0.287 nan 8.250 nan 0.000 0.444 103 R N 0.069 120.451 120.500 -0.197 0.000 2.062 103 R HA -0.099 4.176 4.340 -0.108 0.000 0.229 103 R C 1.930 178.156 176.300 -0.123 0.000 1.128 103 R CA 1.247 57.192 56.100 -0.259 0.000 0.960 103 R CB -0.227 29.773 30.300 -0.500 0.000 0.855 103 R HN 0.293 nan 8.270 nan 0.000 0.432 104 W N -0.005 121.271 121.300 -0.040 0.000 2.848 104 W HA -0.056 4.539 4.660 -0.108 0.000 0.241 104 W C 0.311 176.805 176.519 -0.041 0.000 1.289 104 W CA -0.723 56.604 57.345 -0.030 0.000 1.396 104 W CB 0.332 29.783 29.460 -0.015 0.000 1.138 104 W HN 0.122 nan 8.180 nan 0.000 0.677 105 L N 0.345 121.651 121.223 0.138 0.000 3.017 105 L HA 0.158 4.433 4.340 -0.108 0.000 0.255 105 L C 1.613 178.491 176.870 0.014 0.000 1.247 105 L CA -0.087 54.773 54.840 0.033 0.000 1.038 105 L CB -0.858 41.141 42.059 -0.101 0.000 1.380 105 L HN -0.133 nan 8.230 nan 0.000 0.548 106 K N -0.089 120.345 120.400 0.057 0.000 2.032 106 K HA -0.234 4.021 4.320 -0.108 0.000 0.218 106 K C 1.662 178.274 176.600 0.019 0.000 1.054 106 K CA 2.107 58.413 56.287 0.032 0.000 0.941 106 K CB 0.090 32.632 32.500 0.071 0.000 0.720 106 K HN 0.369 nan 8.250 nan 0.000 0.449 107 N N -1.104 117.615 118.700 0.032 0.000 3.048 107 N HA 0.026 4.701 4.740 -0.108 0.000 0.225 107 N C -1.045 174.477 175.510 0.019 0.000 1.103 107 N CA 0.998 54.060 53.050 0.020 0.000 1.182 107 N CB 0.664 39.165 38.487 0.023 0.000 1.553 107 N HN 0.102 nan 8.380 nan 0.000 0.584 108 A N 1.389 124.226 122.820 0.027 0.000 1.822 108 A HA -0.073 4.182 4.320 -0.108 0.000 0.430 108 A C 0.452 178.049 177.584 0.022 0.000 0.670 108 A CA 0.662 52.714 52.037 0.026 0.000 0.445 108 A CB -2.154 16.863 19.000 0.028 0.000 2.517 108 A HN 0.846 nan 8.150 nan 0.000 0.345 109 S N 3.079 118.792 115.700 0.021 0.000 2.549 109 S HA 0.339 4.744 4.470 -0.108 0.000 0.278 109 S C -1.019 173.600 174.600 0.032 0.000 1.344 109 S CA 0.064 58.277 58.200 0.021 0.000 1.025 109 S CB 0.120 63.330 63.200 0.015 0.000 0.851 109 S HN 0.572 nan 8.310 nan 0.000 0.530 110 P HA -0.069 nan 4.420 nan 0.000 0.221 110 P C 1.356 178.692 177.300 0.059 0.000 1.145 110 P CA 1.147 64.271 63.100 0.040 0.000 0.795 110 P CB 0.048 31.767 31.700 0.031 0.000 0.775 111 E N -0.241 119.991 120.200 0.053 0.000 2.072 111 E HA -0.199 4.086 4.350 -0.108 0.000 0.191 111 E C 1.295 177.957 176.600 0.104 0.000 0.985 111 E CA 1.126 57.565 56.400 0.065 0.000 0.801 111 E CB -0.233 29.488 29.700 0.035 0.000 0.750 111 E HN 0.153 nan 8.360 nan 0.000 0.452 112 D N -0.192 120.261 120.400 0.088 0.000 2.149 112 D HA -0.103 4.473 4.640 -0.108 0.000 0.201 112 D C 2.031 178.447 176.300 0.192 0.000 0.972 112 D CA 0.725 54.802 54.000 0.127 0.000 0.835 112 D CB 0.063 40.908 40.800 0.074 0.000 0.966 112 D HN 0.106 nan 8.370 nan 0.000 0.476 113 V N 1.064 121.057 119.914 0.131 0.000 2.427 113 V HA -0.185 3.870 4.120 -0.108 0.000 0.248 113 V C 2.400 178.609 176.094 0.191 0.000 1.051 113 V CA 1.377 63.758 62.300 0.135 0.000 1.048 113 V CB -0.300 31.562 31.823 0.065 0.000 0.666 113 V HN 0.070 nan 8.190 nan 0.000 0.456 114 E N 0.028 120.321 120.200 0.155 0.000 2.072 114 E HA -0.250 4.035 4.350 -0.108 0.000 0.191 114 E C 2.055 178.751 176.600 0.160 0.000 0.985 114 E CA 1.641 58.122 56.400 0.135 0.000 0.801 114 E CB -0.500 29.265 29.700 0.108 0.000 0.750 114 E HN 0.652 nan 8.360 nan 0.000 0.452 115 Y N -0.372 119.977 120.300 0.082 0.000 2.163 115 Y HA -0.234 4.252 4.550 -0.107 0.000 0.288 115 Y C 2.164 178.114 175.900 0.084 0.000 1.136 115 Y CA 2.109 60.249 58.100 0.067 0.000 1.147 115 Y CB -0.749 37.750 38.460 0.064 0.000 0.987 115 Y HN 0.239 nan 8.280 nan 0.000 0.509 116 Y N 1.256 121.620 120.300 0.107 0.000 2.053 116 Y HA -0.344 4.137 4.550 -0.114 0.000 0.277 116 Y C 2.327 178.195 175.900 -0.053 0.000 1.159 116 Y CA 2.373 60.489 58.100 0.027 0.000 1.125 116 Y CB -0.845 37.666 38.460 0.085 0.000 0.969 116 Y HN 0.139 nan 8.280 nan 0.000 0.492 117 N N -0.124 118.645 118.700 0.115 0.000 2.104 117 N HA -0.229 4.446 4.740 -0.108 0.000 0.190 117 N C 1.955 177.382 175.510 -0.138 0.000 1.024 117 N CA 1.803 54.848 53.050 -0.008 0.000 0.853 117 N CB -0.945 37.601 38.487 0.098 0.000 1.008 117 N HN 0.444 nan 8.380 nan 0.000 0.424 118 C N 1.230 120.447 119.300 -0.138 0.000 2.413 118 C HA -0.063 4.332 4.460 -0.108 0.000 0.277 118 C C 2.766 177.597 174.990 -0.265 0.000 1.228 118 C CA 0.442 59.355 59.018 -0.174 0.000 1.731 118 C CB -0.876 26.768 27.740 -0.160 0.000 2.042 118 C HN 0.466 nan 8.230 nan 0.000 0.468 119 Q N 0.330 119.883 119.800 -0.413 0.000 2.084 119 Q HA -0.193 4.083 4.340 -0.108 0.000 0.202 119 Q C 2.111 177.912 176.000 -0.331 0.000 0.978 119 Q CA 1.553 57.110 55.803 -0.411 0.000 0.844 119 Q CB -0.711 27.706 28.738 -0.536 0.000 0.898 119 Q HN 0.618 nan 8.270 nan 0.000 0.426 120 Q N 0.702 120.261 119.800 -0.403 0.000 2.226 120 Q HA -0.141 4.134 4.340 -0.108 0.000 0.204 120 Q C 1.636 177.496 176.000 -0.233 0.000 0.975 120 Q CA 1.351 56.937 55.803 -0.361 0.000 0.866 120 Q CB -0.036 28.382 28.738 -0.533 0.000 0.915 120 Q HN 0.463 nan 8.270 nan 0.000 0.440 121 E N -1.068 119.010 120.200 -0.204 0.000 2.122 121 E HA -0.064 4.221 4.350 -0.108 0.000 0.190 121 E C 1.686 178.190 176.600 -0.160 0.000 0.977 121 E CA 0.325 56.638 56.400 -0.145 0.000 0.820 121 E CB 0.065 29.700 29.700 -0.108 0.000 0.770 121 E HN 0.335 nan 8.360 nan 0.000 0.462 122 L N 0.618 121.734 121.223 -0.180 0.000 2.017 122 L HA -0.173 4.103 4.340 -0.108 0.000 0.208 122 L C 2.884 179.615 176.870 -0.232 0.000 1.073 122 L CA 1.793 56.529 54.840 -0.174 0.000 0.745 122 L CB -0.778 41.185 42.059 -0.160 0.000 0.894 122 L HN 0.331 nan 8.230 nan 0.000 0.432 123 T N -4.294 110.091 114.554 -0.283 0.000 2.867 123 T HA -0.164 4.121 4.350 -0.108 0.000 0.268 123 T C 1.517 175.816 174.700 -0.668 0.000 1.057 123 T CA 1.217 63.044 62.100 -0.456 0.000 1.136 123 T CB -0.307 68.335 68.868 -0.376 0.000 0.874 123 T HN 0.173 nan 8.240 nan 0.000 0.466 124 D N 1.725 121.900 120.400 -0.375 0.000 2.117 124 D HA -0.068 4.507 4.640 -0.108 0.000 0.198 124 D C 2.013 178.178 176.300 -0.225 0.000 0.982 124 D CA 1.076 54.928 54.000 -0.247 0.000 0.828 124 D CB -0.338 40.402 40.800 -0.100 0.000 0.967 124 D HN 0.466 nan 8.370 nan 0.000 0.464 125 D N 0.417 120.694 120.400 -0.206 0.000 2.117 125 D HA -0.117 4.458 4.640 -0.108 0.000 0.198 125 D C 2.284 178.449 176.300 -0.226 0.000 0.982 125 D CA 0.118 54.023 54.000 -0.159 0.000 0.828 125 D CB -0.073 40.656 40.800 -0.118 0.000 0.967 125 D HN 0.119 nan 8.370 nan 0.000 0.464 126 L N 1.274 122.307 121.223 -0.315 0.000 1.978 126 L HA -0.246 4.029 4.340 -0.108 0.000 0.218 126 L C 2.320 178.806 176.870 -0.641 0.000 1.075 126 L CA 1.967 56.578 54.840 -0.383 0.000 0.767 126 L CB -1.348 40.468 42.059 -0.404 0.000 0.890 126 L HN 0.268 nan 8.230 nan 0.000 0.434 127 H N -0.771 117.867 119.070 -0.719 0.000 2.387 127 H HA -0.188 4.303 4.556 -0.110 0.000 0.299 127 H C 2.229 177.184 175.328 -0.622 0.000 1.099 127 H CA 1.184 56.650 56.048 -0.970 0.000 1.315 127 H CB 0.117 29.609 29.762 -0.450 0.000 1.380 127 H HN 0.346 nan 8.280 nan 0.000 0.513 128 K N 0.725 120.999 120.400 -0.210 0.000 2.097 128 K HA -0.168 4.087 4.320 -0.108 0.000 0.206 128 K C 2.156 178.716 176.600 -0.067 0.000 1.049 128 K CA 1.199 57.433 56.287 -0.089 0.000 0.933 128 K CB -0.013 32.464 32.500 -0.039 0.000 0.717 128 K HN 0.410 nan 8.250 nan 0.000 0.442 129 Q N -0.478 119.250 119.800 -0.121 0.000 2.224 129 Q HA -0.141 4.135 4.340 -0.108 0.000 0.203 129 Q C 1.373 177.449 176.000 0.127 0.000 0.970 129 Q CA 1.014 56.821 55.803 0.005 0.000 0.865 129 Q CB 0.001 28.739 28.738 0.001 0.000 0.922 129 Q HN 0.364 nan 8.270 nan 0.000 0.445 130 Y N 0.651 120.902 120.300 -0.082 0.000 2.483 130 Y HA -0.164 4.323 4.550 -0.106 0.000 0.291 130 Y C 1.632 177.421 175.900 -0.185 0.000 1.143 130 Y CA 0.797 58.782 58.100 -0.192 0.000 1.289 130 Y CB -0.323 37.780 38.460 -0.595 0.000 0.983 130 Y HN 0.215 nan 8.280 nan 0.000 0.556 131 Q N 0.175 120.019 119.800 0.074 0.000 2.392 131 Q HA 0.149 4.424 4.340 -0.108 0.000 0.203 131 Q C 0.343 176.529 176.000 0.310 0.000 0.917 131 Q CA 0.067 55.900 55.803 0.050 0.000 0.939 131 Q CB 0.204 28.994 28.738 0.087 0.000 1.063 131 Q HN 0.487 nan 8.270 nan 0.000 0.516 132 I N -2.176 118.591 120.570 0.328 0.000 2.359 132 I HA 0.360 4.465 4.170 -0.108 0.000 0.294 132 I C -0.121 175.994 176.117 -0.003 0.000 0.987 132 I CA -1.174 60.287 61.300 0.268 0.000 1.225 132 I CB 1.273 39.451 38.000 0.296 0.000 1.366 132 I HN -0.361 nan 8.210 nan 0.000 0.466 133 V N 6.395 125.849 119.914 -0.767 0.000 2.485 133 V HA 0.104 4.159 4.120 -0.108 0.000 0.287 133 V C 1.449 177.266 176.094 -0.463 0.000 1.022 133 V CA 0.801 62.547 62.300 -0.924 0.000 1.067 133 V CB 0.711 31.724 31.823 -1.350 0.000 0.967 133 V HN 1.090 nan 8.190 nan 0.000 0.479 134 G N 5.063 113.641 108.800 -0.371 0.000 2.662 134 G HA2 0.137 4.032 3.960 -0.108 0.000 0.212 134 G HA3 0.137 4.032 3.960 -0.108 0.000 0.212 134 G C 0.607 175.378 174.900 -0.215 0.000 1.141 134 G CA -0.006 44.970 45.100 -0.207 0.000 0.797 134 G HN 0.587 nan 8.290 nan 0.000 0.531 135 R N -0.609 119.693 120.500 -0.330 0.000 2.725 135 R HA 0.242 4.517 4.340 -0.108 0.000 0.254 135 R C -1.888 174.192 176.300 -0.367 0.000 1.076 135 R CA -0.739 55.206 56.100 -0.259 0.000 0.940 135 R CB 0.919 31.123 30.300 -0.160 0.000 1.260 135 R HN -0.090 nan 8.270 nan 0.000 0.466 136 I N 5.287 125.672 120.570 -0.308 0.000 2.365 136 I HA 0.183 4.289 4.170 -0.108 0.000 0.291 136 I C 0.945 176.863 176.117 -0.331 0.000 1.004 136 I CA -0.222 60.824 61.300 -0.424 0.000 1.311 136 I CB 1.501 39.190 38.000 -0.519 0.000 1.401 136 I HN 0.715 nan 8.210 nan 0.000 0.491 137 I N 4.759 125.134 120.570 -0.325 0.000 3.939 137 I HA 0.301 4.406 4.170 -0.108 0.000 0.313 137 I C 0.686 176.763 176.117 -0.067 0.000 1.274 137 I CA 0.464 61.708 61.300 -0.093 0.000 1.301 137 I CB 0.422 38.453 38.000 0.053 0.000 1.105 137 I HN 0.714 nan 8.210 nan 0.000 0.427 138 A N -1.127 121.520 122.820 -0.290 0.000 2.511 138 A HA 0.662 4.917 4.320 -0.108 0.000 0.293 138 A C -1.430 176.143 177.584 -0.020 0.000 1.098 138 A CA -0.558 51.432 52.037 -0.078 0.000 0.643 138 A CB 0.849 19.844 19.000 -0.008 0.000 1.302 138 A HN 0.246 nan 8.150 nan 0.000 0.446 139 H N -0.641 118.532 119.070 0.172 0.000 2.990 139 H HA 0.812 5.304 4.556 -0.108 0.000 0.343 139 H C -0.589 174.936 175.328 0.330 0.000 1.270 139 H CA -0.046 56.150 56.048 0.246 0.000 1.118 139 H CB 1.108 30.964 29.762 0.155 0.000 1.861 139 H HN 1.125 nan 8.280 nan 0.000 0.544 140 S N 0.103 115.906 115.700 0.172 0.000 2.610 140 S HA 0.065 4.470 4.470 -0.108 0.000 0.273 140 S C 0.857 175.412 174.600 -0.075 0.000 1.274 140 S CA -0.472 57.679 58.200 -0.081 0.000 1.023 140 S CB 1.547 64.656 63.200 -0.152 0.000 0.962 140 S HN 0.782 nan 8.310 nan 0.000 0.523 141 N N 1.156 119.784 118.700 -0.119 0.000 2.270 141 N HA -0.095 4.580 4.740 -0.108 0.000 0.181 141 N C 0.396 175.900 175.510 -0.010 0.000 1.016 141 N CA 0.584 53.600 53.050 -0.057 0.000 0.870 141 N CB -0.010 38.432 38.487 -0.075 0.000 0.979 141 N HN 0.808 nan 8.380 nan 0.000 0.431 142 Q N 0.928 120.705 119.800 -0.039 0.000 2.261 142 Q HA 0.213 4.488 4.340 -0.108 0.000 0.252 142 Q C -0.928 175.080 176.000 0.012 0.000 0.915 142 Q CA -0.217 55.574 55.803 -0.020 0.000 0.915 142 Q CB 1.082 29.791 28.738 -0.050 0.000 1.204 142 Q HN 0.069 nan 8.270 nan 0.000 0.421 143 K N 0.882 121.301 120.400 0.031 0.000 2.221 143 K HA 0.381 4.636 4.320 -0.108 0.000 0.243 143 K C -0.294 176.338 176.600 0.053 0.000 0.968 143 K CA -0.690 55.630 56.287 0.056 0.000 0.846 143 K CB 1.658 34.191 32.500 0.055 0.000 1.141 143 K HN 0.755 nan 8.250 nan 0.000 0.434 144 S N 0.077 115.831 115.700 0.090 0.000 2.634 144 S HA 0.195 4.600 4.470 -0.108 0.000 0.261 144 S C 1.238 175.877 174.600 0.065 0.000 1.271 144 S CA -0.122 58.133 58.200 0.093 0.000 0.985 144 S CB 1.163 64.461 63.200 0.164 0.000 0.968 144 S HN 0.683 nan 8.310 nan 0.000 0.568 145 A N 0.704 123.559 122.820 0.059 0.000 1.972 145 A HA 0.180 4.435 4.320 -0.108 0.000 0.219 145 A C 2.204 179.803 177.584 0.026 0.000 1.169 145 A CA 1.569 53.628 52.037 0.036 0.000 0.635 145 A CB -1.552 17.470 19.000 0.037 0.000 0.810 145 A HN 1.375 nan 8.150 nan 0.000 0.446 146 A N -1.647 121.208 122.820 0.058 0.000 2.235 146 A HA 0.396 4.651 4.320 -0.108 0.000 0.208 146 A C 1.735 179.220 177.584 -0.165 0.000 1.172 146 A CA 1.185 53.227 52.037 0.008 0.000 0.786 146 A CB -1.044 18.057 19.000 0.167 0.000 0.804 146 A HN 1.909 nan 8.150 nan 0.000 0.479 147 G N -2.388 106.360 108.800 -0.086 0.000 2.137 147 G HA2 -0.268 3.628 3.960 -0.108 0.000 0.237 147 G HA3 -0.268 3.628 3.960 -0.108 0.000 0.237 147 G C -0.257 174.558 174.900 -0.142 0.000 1.002 147 G CA 0.310 45.333 45.100 -0.129 0.000 0.702 147 G HN 0.411 nan 8.290 nan 0.000 0.515 148 Y N 1.008 121.343 120.300 0.058 0.000 2.341 148 Y HA 0.584 5.069 4.550 -0.107 0.000 0.337 148 Y C -1.602 174.320 175.900 0.037 0.000 1.014 148 Y CA -2.376 55.770 58.100 0.077 0.000 1.111 148 Y CB 2.157 40.676 38.460 0.098 0.000 1.194 148 Y HN 0.055 nan 8.280 nan 0.000 0.462 149 P HA 0.219 nan 4.420 nan 0.000 0.285 149 P C -1.009 176.184 177.300 -0.178 0.000 1.285 149 P CA -0.573 62.535 63.100 0.014 0.000 0.854 149 P CB 1.892 33.637 31.700 0.075 0.000 1.180 150 D N -0.017 120.324 120.400 -0.098 0.000 2.312 150 D HA 0.300 4.875 4.640 -0.108 0.000 0.248 150 D C -0.487 175.777 176.300 -0.059 0.000 1.086 150 D CA 0.414 54.418 54.000 0.007 0.000 0.948 150 D CB 0.533 41.449 40.800 0.192 0.000 1.162 150 D HN 0.323 nan 8.370 nan 0.000 0.446 151 Y N 0.039 120.539 120.300 0.335 0.000 2.446 151 Y HA 0.216 4.701 4.550 -0.108 0.000 0.345 151 Y C -0.363 175.412 175.900 -0.209 0.000 0.984 151 Y CA -1.149 56.999 58.100 0.080 0.000 1.058 151 Y CB 1.429 39.846 38.460 -0.073 0.000 1.220 151 Y HN 0.247 nan 8.280 nan 0.000 0.455 152 Y N 3.132 123.018 120.300 -0.690 0.000 2.452 152 Y HA 0.403 4.889 4.550 -0.107 0.000 0.348 152 Y C -0.488 175.005 175.900 -0.679 0.000 0.985 152 Y CA -1.137 56.294 58.100 -1.115 0.000 1.214 152 Y CB 0.100 37.697 38.460 -1.438 0.000 1.136 152 Y HN 0.663 nan 8.280 nan 0.000 0.523 153 C N 6.556 125.314 119.300 -0.904 0.000 2.358 153 C HA 0.456 4.852 4.460 -0.108 0.000 0.342 153 C C -0.125 174.142 174.990 -1.206 0.000 1.234 153 C CA -1.346 57.057 59.018 -1.025 0.000 1.969 153 C CB 0.870 27.852 27.740 -1.263 0.000 2.346 153 C HN 0.651 nan 8.230 nan 0.000 0.525 154 K N 2.129 121.898 120.400 -1.053 0.000 2.265 154 K HA 0.306 4.562 4.320 -0.108 0.000 0.267 154 K C -1.398 174.689 176.600 -0.855 0.000 0.994 154 K CA -0.131 55.608 56.287 -0.913 0.000 0.860 154 K CB 0.664 32.673 32.500 -0.818 0.000 1.099 154 K HN 0.807 nan 8.250 nan 0.000 0.448 155 W N 3.128 124.217 121.300 -0.352 0.000 2.376 155 W HA 0.269 4.866 4.660 -0.106 0.000 0.322 155 W C 0.767 177.186 176.519 -0.166 0.000 1.160 155 W CA -0.704 56.496 57.345 -0.241 0.000 1.218 155 W CB 0.692 30.046 29.460 -0.178 0.000 1.205 155 W HN 0.270 nan 8.180 nan 0.000 0.559 156 Q N 1.509 121.393 119.800 0.140 0.000 2.300 156 Q HA 0.196 4.471 4.340 -0.108 0.000 0.280 156 Q C 1.123 177.227 176.000 0.174 0.000 1.033 156 Q CA 1.334 57.197 55.803 0.100 0.000 0.903 156 Q CB 0.730 29.524 28.738 0.093 0.000 1.195 156 Q HN 0.997 nan 8.270 nan 0.000 0.386 157 G N 2.119 110.996 108.800 0.128 0.000 2.179 157 G HA2 -0.260 3.635 3.960 -0.108 0.000 0.260 157 G HA3 -0.260 3.635 3.960 -0.108 0.000 0.260 157 G C -0.018 174.954 174.900 0.121 0.000 0.977 157 G CA -0.003 45.207 45.100 0.183 0.000 0.641 157 G HN 0.452 nan 8.290 nan 0.000 0.533 158 L N 1.497 122.739 121.223 0.030 0.000 2.354 158 L HA 0.546 4.821 4.340 -0.108 0.000 0.269 158 L C -1.858 174.996 176.870 -0.027 0.000 1.005 158 L CA -2.441 52.360 54.840 -0.066 0.000 0.819 158 L CB 2.355 44.317 42.059 -0.162 0.000 1.311 158 L HN -0.089 nan 8.230 nan 0.000 0.423 159 P HA 0.022 nan 4.420 nan 0.000 0.272 159 P C 0.081 177.415 177.300 0.056 0.000 1.240 159 P CA -0.205 62.937 63.100 0.071 0.000 0.791 159 P CB 0.668 32.411 31.700 0.072 0.000 0.978 160 Y N 0.292 120.582 120.300 -0.017 0.000 2.384 160 Y HA -0.191 4.294 4.550 -0.107 0.000 0.289 160 Y C 2.638 178.535 175.900 -0.005 0.000 1.152 160 Y CA 2.170 60.256 58.100 -0.024 0.000 1.258 160 Y CB -1.004 37.452 38.460 -0.006 0.000 0.979 160 Y HN 0.371 nan 8.280 nan 0.000 0.549 161 S N -0.971 114.809 115.700 0.133 0.000 2.555 161 S HA -0.075 4.330 4.470 -0.108 0.000 0.230 161 S C 1.181 175.808 174.600 0.045 0.000 0.978 161 S CA 0.811 59.065 58.200 0.091 0.000 0.934 161 S CB -0.081 63.160 63.200 0.069 0.000 0.766 161 S HN 0.364 nan 8.310 nan 0.000 0.533 162 E N 0.365 120.571 120.200 0.010 0.000 2.476 162 E HA 0.245 4.531 4.350 -0.108 0.000 0.196 162 E C 0.090 176.703 176.600 0.022 0.000 1.029 162 E CA -0.245 56.160 56.400 0.008 0.000 0.896 162 E CB -0.213 29.480 29.700 -0.011 0.000 1.012 162 E HN 0.480 nan 8.360 nan 0.000 0.475 163 C N 2.187 121.403 119.300 -0.140 0.000 2.676 163 C HA 0.367 4.762 4.460 -0.108 0.000 0.416 163 C C 1.115 175.857 174.990 -0.414 0.000 1.299 163 C CA -0.264 58.479 59.018 -0.458 0.000 2.048 163 C CB -0.233 26.987 27.740 -0.867 0.000 2.713 163 C HN 0.352 nan 8.230 nan 0.000 0.624 164 S N 0.850 116.275 115.700 -0.459 0.000 2.579 164 S HA 0.604 5.009 4.470 -0.108 0.000 0.272 164 S C -1.506 172.973 174.600 -0.202 0.000 1.141 164 S CA -0.815 57.292 58.200 -0.155 0.000 0.843 164 S CB 0.495 63.794 63.200 0.166 0.000 1.122 164 S HN 0.734 nan 8.310 nan 0.000 0.468 165 W N 1.397 122.774 121.300 0.128 0.000 2.272 165 W HA 0.538 5.133 4.660 -0.108 0.000 0.318 165 W C 0.563 177.166 176.519 0.140 0.000 1.255 165 W CA 0.206 57.650 57.345 0.165 0.000 1.200 165 W CB 0.672 30.227 29.460 0.157 0.000 1.170 165 W HN 0.543 nan 8.180 nan 0.000 0.549 166 E N 1.937 122.353 120.200 0.359 0.000 2.293 166 E HA 0.059 4.344 4.350 -0.108 0.000 0.270 166 E C -1.111 175.647 176.600 0.262 0.000 0.879 166 E CA -1.036 55.548 56.400 0.306 0.000 0.756 166 E CB 1.866 31.728 29.700 0.270 0.000 1.208 166 E HN 0.307 nan 8.360 nan 0.000 0.428 167 D N 1.057 121.578 120.400 0.203 0.000 2.533 167 D HA -0.010 4.565 4.640 -0.108 0.000 0.236 167 D C 1.195 177.560 176.300 0.110 0.000 1.137 167 D CA 0.564 54.640 54.000 0.127 0.000 0.867 167 D CB 1.091 41.940 40.800 0.081 0.000 1.170 167 D HN 0.600 nan 8.370 nan 0.000 0.474 168 G N 3.324 112.183 108.800 0.097 0.000 2.418 168 G HA2 -0.215 3.681 3.960 -0.108 0.000 0.217 168 G HA3 -0.215 3.681 3.960 -0.108 0.000 0.217 168 G C 1.456 176.203 174.900 -0.255 0.000 1.158 168 G CA 1.040 46.238 45.100 0.163 0.000 0.771 168 G HN 0.655 nan 8.290 nan 0.000 0.545 169 A N 0.452 122.868 122.820 -0.673 0.000 1.978 169 A HA -0.000 4.255 4.320 -0.108 0.000 0.220 169 A C 2.302 179.653 177.584 -0.388 0.000 1.170 169 A CA 1.491 52.919 52.037 -1.015 0.000 0.636 169 A CB -0.358 18.296 19.000 -0.576 0.000 0.810 169 A HN 0.366 nan 8.150 nan 0.000 0.448 170 L N 0.551 121.656 121.223 -0.197 0.000 1.973 170 L HA -0.114 4.161 4.340 -0.108 0.000 0.208 170 L C 2.371 179.224 176.870 -0.028 0.000 1.073 170 L CA 2.463 57.223 54.840 -0.133 0.000 0.746 170 L CB -0.838 41.122 42.059 -0.166 0.000 0.891 170 L HN 0.598 nan 8.230 nan 0.000 0.433 171 I N -1.128 119.492 120.570 0.083 0.000 2.830 171 I HA -0.099 4.006 4.170 -0.108 0.000 0.263 171 I C 2.404 178.620 176.117 0.164 0.000 1.230 171 I CA 1.349 62.804 61.300 0.257 0.000 1.480 171 I CB -1.757 36.397 38.000 0.256 0.000 1.095 171 I HN 0.330 nan 8.210 nan 0.000 0.455 172 S N 1.523 117.254 115.700 0.051 0.000 2.423 172 S HA -0.158 4.247 4.470 -0.108 0.000 0.231 172 S C 1.919 176.521 174.600 0.003 0.000 1.014 172 S CA 0.834 59.060 58.200 0.044 0.000 0.965 172 S CB -0.414 62.834 63.200 0.079 0.000 0.785 172 S HN 0.378 nan 8.310 nan 0.000 0.495 173 K N 1.567 121.949 120.400 -0.030 0.000 2.063 173 K HA 0.019 4.274 4.320 -0.108 0.000 0.208 173 K C 2.195 178.717 176.600 -0.130 0.000 1.048 173 K CA 1.594 57.851 56.287 -0.049 0.000 0.928 173 K CB -0.089 32.392 32.500 -0.033 0.000 0.713 173 K HN 0.535 nan 8.250 nan 0.000 0.442 174 K N -1.759 118.475 120.400 -0.277 0.000 2.435 174 K HA 0.113 4.369 4.320 -0.108 0.000 0.199 174 K C -0.291 175.846 176.600 -0.772 0.000 1.153 174 K CA 0.051 55.984 56.287 -0.589 0.000 0.974 174 K CB 0.608 32.578 32.500 -0.884 0.000 0.997 174 K HN -0.025 nan 8.250 nan 0.000 0.547 175 F N 1.473 121.415 119.950 -0.014 0.000 2.928 175 F HA 0.276 4.738 4.527 -0.109 0.000 0.337 175 F C 1.222 176.983 175.800 -0.066 0.000 1.259 175 F CA -0.630 57.342 58.000 -0.046 0.000 1.267 175 F CB 0.825 39.775 39.000 -0.083 0.000 0.986 175 F HN -0.023 nan 8.300 nan 0.000 0.507 176 Q N 1.704 121.529 119.800 0.042 0.000 2.226 176 Q HA -0.102 4.173 4.340 -0.108 0.000 0.204 176 Q C 2.148 178.174 176.000 0.044 0.000 0.975 176 Q CA 1.842 57.668 55.803 0.038 0.000 0.866 176 Q CB -0.075 28.681 28.738 0.030 0.000 0.915 176 Q HN 0.470 nan 8.270 nan 0.000 0.440 177 A N -0.778 122.072 122.820 0.051 0.000 1.898 177 A HA -0.172 4.083 4.320 -0.108 0.000 0.216 177 A C 2.386 180.002 177.584 0.053 0.000 1.181 177 A CA 1.412 53.480 52.037 0.052 0.000 0.620 177 A CB -1.032 17.998 19.000 0.051 0.000 0.819 177 A HN 0.573 nan 8.150 nan 0.000 0.442 178 C N -0.642 118.688 119.300 0.050 0.000 2.440 178 C HA -0.028 4.368 4.460 -0.108 0.000 0.278 178 C C 2.564 177.545 174.990 -0.014 0.000 1.295 178 C CA 0.800 59.816 59.018 -0.004 0.000 1.738 178 C CB -1.300 26.397 27.740 -0.073 0.000 1.987 178 C HN 0.618 nan 8.230 nan 0.000 0.492 179 I N 1.056 121.600 120.570 -0.043 0.000 2.142 179 I HA -0.194 3.911 4.170 -0.108 0.000 0.240 179 I C 2.251 178.513 176.117 0.242 0.000 1.078 179 I CA 1.598 62.888 61.300 -0.017 0.000 1.343 179 I CB -0.707 37.219 38.000 -0.124 0.000 1.046 179 I HN 0.308 nan 8.210 nan 0.000 0.405 180 D N 0.974 121.469 120.400 0.158 0.000 2.116 180 D HA -0.213 4.362 4.640 -0.108 0.000 0.193 180 D C 2.083 178.483 176.300 0.167 0.000 0.998 180 D CA 1.504 55.601 54.000 0.162 0.000 0.836 180 D CB -0.308 40.540 40.800 0.081 0.000 0.951 180 D HN 0.456 nan 8.370 nan 0.000 0.449 181 E N -0.460 119.811 120.200 0.118 0.000 2.110 181 E HA -0.198 4.087 4.350 -0.108 0.000 0.193 181 E C 2.043 178.704 176.600 0.103 0.000 0.988 181 E CA 0.578 57.032 56.400 0.089 0.000 0.804 181 E CB -0.243 29.493 29.700 0.060 0.000 0.745 181 E HN 0.373 nan 8.360 nan 0.000 0.458 182 Y N 0.710 121.002 120.300 -0.013 0.000 2.097 182 Y HA -0.282 4.204 4.550 -0.108 0.000 0.282 182 Y C 1.783 177.619 175.900 -0.106 0.000 1.152 182 Y CA 1.659 59.700 58.100 -0.098 0.000 1.136 182 Y CB -0.574 37.766 38.460 -0.200 0.000 0.975 182 Y HN -0.052 nan 8.280 nan 0.000 0.498 183 F N 0.251 120.083 119.950 -0.196 0.000 2.293 183 F HA -0.153 4.309 4.527 -0.108 0.000 0.300 183 F C 2.924 178.623 175.800 -0.168 0.000 1.086 183 F CA 1.510 59.340 58.000 -0.283 0.000 1.375 183 F CB -0.734 38.198 39.000 -0.113 0.000 1.045 183 F HN 0.255 nan 8.300 nan 0.000 0.516 184 S N 0.447 116.194 115.700 0.078 0.000 2.406 184 S HA -0.141 4.264 4.470 -0.108 0.000 0.228 184 S C 1.992 176.587 174.600 -0.007 0.000 1.020 184 S CA 0.576 58.800 58.200 0.040 0.000 0.965 184 S CB -0.416 62.812 63.200 0.047 0.000 0.798 184 S HN 0.360 nan 8.310 nan 0.000 0.488 185 R N 0.873 121.349 120.500 -0.040 0.000 2.328 185 R HA 0.123 4.398 4.340 -0.108 0.000 0.207 185 R C 1.694 177.955 176.300 -0.065 0.000 1.056 185 R CA 0.984 57.058 56.100 -0.044 0.000 1.016 185 R CB -0.071 30.207 30.300 -0.037 0.000 0.872 185 R HN 0.519 nan 8.270 nan 0.000 0.471 186 K N -0.541 119.803 120.400 -0.093 0.000 2.360 186 K HA 0.118 4.373 4.320 -0.108 0.000 0.196 186 K C 0.661 177.245 176.600 -0.026 0.000 1.049 186 K CA 0.449 56.691 56.287 -0.076 0.000 1.049 186 K CB 1.047 33.487 32.500 -0.100 0.000 0.881 186 K HN -0.003 nan 8.250 nan 0.000 0.542 187 K N 0.000 120.396 120.400 -0.007 0.000 2.780 187 K HA 0.000 4.255 4.320 -0.108 0.000 0.191 187 K CA 0.000 56.290 56.287 0.005 0.000 0.838 187 K CB 0.000 32.509 32.500 0.015 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543