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 1xc3_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMLGGIEAGG TKFVCAVGRE DGTIIDRIEF PTKMPDETIE KVIQYFSQFS DATA SEQUENCE LQAIGIGSFG PVDNDKTSQT YGTITATPKA GWRHYPFLQT VKNEMKIPVG DATA SEQUENCE FSTDVNAAAL GEFLFGEAKG LDSCLYITIG TGIGAGAIVE GRLLQGLSHP DATA SEQUENCE EMGHIYIRRH PDDVYQGKCP YHGDCFEGLA SGPAIEARWG KKAADLSDIA DATA SEQUENCE QVWELEGYYI AQALAQYILI LAPKKIILGG GVMQQKQVFS YIYQYVPKIM DATA SEQUENCE NSYLDFSELS DDISDYIVPP RLGSNAGIIG TLVLAHQALQ AEAAS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.003 0.000 1.274 0 A CA 0.000 52.043 52.037 0.010 0.000 0.836 0 A CB 0.000 19.004 19.000 0.006 0.000 0.831 1 M N 1.982 121.582 119.600 -0.000 0.000 2.336 1 M HA 0.634 5.114 4.480 0.001 0.000 0.342 1 M C -0.888 175.384 176.300 -0.047 0.000 1.128 1 M CA -0.398 54.890 55.300 -0.020 0.000 1.016 1 M CB 1.716 34.318 32.600 0.002 0.000 1.665 1 M HN 0.570 nan 8.290 nan 0.000 0.445 2 L N 1.666 122.846 121.223 -0.071 0.000 2.342 2 L HA 0.812 5.152 4.340 0.001 0.000 0.271 2 L C 0.312 177.090 176.870 -0.153 0.000 1.008 2 L CA -0.936 53.850 54.840 -0.090 0.000 0.818 2 L CB 1.961 43.998 42.059 -0.037 0.000 1.296 2 L HN 0.732 nan 8.230 nan 0.000 0.427 3 G N 0.169 108.813 108.800 -0.260 0.000 2.389 3 G HA2 0.658 4.618 3.960 0.001 0.000 0.328 3 G HA3 0.658 4.618 3.960 0.001 0.000 0.328 3 G C -0.671 174.160 174.900 -0.114 0.000 1.133 3 G CA -0.517 44.359 45.100 -0.375 0.000 0.891 3 G HN 0.752 nan 8.290 nan 0.000 0.485 4 G N -0.215 108.673 108.800 0.148 0.000 2.617 4 G HA2 0.580 4.541 3.960 0.001 0.000 0.306 4 G HA3 0.580 4.541 3.960 0.001 0.000 0.306 4 G C -1.001 174.087 174.900 0.314 0.000 1.360 4 G CA -0.615 44.583 45.100 0.164 0.000 0.983 4 G HN 0.637 nan 8.290 nan 0.000 0.496 5 I N 1.129 121.825 120.570 0.210 0.000 2.410 5 I HA 0.301 4.471 4.170 0.001 0.000 0.286 5 I C -0.213 175.879 176.117 -0.041 0.000 1.009 5 I CA -0.510 60.891 61.300 0.167 0.000 1.111 5 I CB 2.371 40.558 38.000 0.312 0.000 1.262 5 I HN 0.456 nan 8.210 nan 0.000 0.443 6 E N 5.985 126.105 120.200 -0.134 0.000 2.035 6 E HA 0.565 4.915 4.350 0.001 0.000 0.271 6 E C -0.701 175.649 176.600 -0.417 0.000 0.953 6 E CA -0.663 55.605 56.400 -0.220 0.000 0.777 6 E CB 1.149 30.750 29.700 -0.166 0.000 1.104 6 E HN 0.724 nan 8.360 nan 0.000 0.408 7 A N 3.844 126.365 122.820 -0.498 0.000 2.279 7 A HA 0.595 4.915 4.320 0.001 0.000 0.306 7 A C 0.239 177.667 177.584 -0.260 0.000 1.300 7 A CA -0.066 51.427 52.037 -0.907 0.000 0.925 7 A CB 0.960 19.621 19.000 -0.564 0.000 1.152 7 A HN 0.628 nan 8.150 nan 0.000 0.544 8 G N 0.690 109.316 108.800 -0.290 0.000 2.537 8 G HA2 0.473 4.433 3.960 0.001 0.000 0.323 8 G HA3 0.473 4.433 3.960 0.001 0.000 0.323 8 G C 0.859 175.413 174.900 -0.577 0.000 1.207 8 G CA -0.028 44.923 45.100 -0.248 0.000 0.976 8 G HN 0.919 nan 8.290 nan 0.000 0.487 9 G N -0.983 107.269 108.800 -0.912 0.000 2.422 9 G HA2 -0.011 3.949 3.960 0.001 0.000 0.218 9 G HA3 -0.011 3.949 3.960 0.001 0.000 0.218 9 G C 1.307 175.924 174.900 -0.472 0.000 1.140 9 G CA 1.812 46.284 45.100 -1.046 0.000 0.775 9 G HN 0.594 nan 8.290 nan 0.000 0.545 10 T N -0.522 113.860 114.554 -0.287 0.000 3.042 10 T HA 0.195 4.545 4.350 0.001 0.000 0.245 10 T C 0.760 175.417 174.700 -0.072 0.000 1.029 10 T CA 0.705 62.718 62.100 -0.145 0.000 1.120 10 T CB 0.228 69.029 68.868 -0.111 0.000 0.917 10 T HN 0.552 nan 8.240 nan 0.000 0.467 11 K N -0.087 120.273 120.400 -0.066 0.000 2.512 11 K HA 0.607 4.927 4.320 0.001 0.000 0.263 11 K C -1.853 174.779 176.600 0.054 0.000 0.966 11 K CA -0.889 55.393 56.287 -0.008 0.000 0.851 11 K CB 1.346 33.809 32.500 -0.061 0.000 1.395 11 K HN -0.152 nan 8.250 nan 0.000 0.440 12 F N 0.958 120.703 119.950 -0.341 0.000 2.422 12 F HA 0.418 4.945 4.527 0.000 0.000 0.333 12 F C -0.369 175.089 175.800 -0.569 0.000 1.095 12 F CA -0.860 56.880 58.000 -0.434 0.000 1.038 12 F CB 2.140 40.795 39.000 -0.575 0.000 1.156 12 F HN 0.193 nan 8.300 nan 0.000 0.483 13 V N 3.178 122.925 119.914 -0.278 0.000 2.448 13 V HA 0.425 4.546 4.120 0.001 0.000 0.295 13 V C -0.607 175.366 176.094 -0.201 0.000 1.025 13 V CA -0.763 61.379 62.300 -0.265 0.000 0.859 13 V CB 1.420 33.141 31.823 -0.171 0.000 0.988 13 V HN 0.835 nan 8.190 nan 0.000 0.431 14 C N 3.889 123.036 119.300 -0.254 0.000 2.493 14 C HA 0.990 5.450 4.460 0.001 0.000 0.326 14 C C 0.450 175.413 174.990 -0.046 0.000 1.200 14 C CA -0.588 58.360 59.018 -0.116 0.000 1.739 14 C CB 0.934 28.477 27.740 -0.329 0.000 2.300 14 C HN 1.047 nan 8.230 nan 0.000 0.500 15 A N 1.755 124.726 122.820 0.251 0.000 2.539 15 A HA 0.860 5.180 4.320 0.001 0.000 0.296 15 A C -1.440 176.323 177.584 0.297 0.000 1.073 15 A CA -0.352 51.821 52.037 0.226 0.000 0.700 15 A CB 1.109 20.160 19.000 0.085 0.000 1.296 15 A HN 0.683 nan 8.150 nan 0.000 0.405 16 V N 0.938 120.905 119.914 0.088 0.000 2.495 16 V HA 0.853 4.973 4.120 0.001 0.000 0.298 16 V C 0.685 176.727 176.094 -0.087 0.000 1.031 16 V CA 0.590 62.810 62.300 -0.132 0.000 0.871 16 V CB 1.384 32.834 31.823 -0.622 0.000 0.988 16 V HN 1.590 nan 8.190 nan 0.000 0.432 17 G N 4.473 113.225 108.800 -0.080 0.000 2.634 17 G HA2 0.630 4.590 3.960 0.001 0.000 0.309 17 G HA3 0.630 4.590 3.960 0.001 0.000 0.309 17 G C -1.550 173.309 174.900 -0.068 0.000 1.299 17 G CA -0.795 44.266 45.100 -0.065 0.000 0.798 17 G HN 0.426 nan 8.290 nan 0.000 0.490 18 R N -0.156 120.295 120.500 -0.081 0.000 2.919 18 R HA 0.323 4.664 4.340 0.001 0.000 0.260 18 R C 1.114 177.347 176.300 -0.112 0.000 1.067 18 R CA -0.316 55.730 56.100 -0.090 0.000 1.003 18 R CB 1.679 31.924 30.300 -0.092 0.000 1.192 18 R HN 0.946 nan 8.270 nan 0.000 0.488 19 E N 0.345 120.452 120.200 -0.156 0.000 2.265 19 E HA -0.196 4.155 4.350 0.001 0.000 0.196 19 E C 0.304 176.860 176.600 -0.072 0.000 0.996 19 E CA 1.713 57.969 56.400 -0.241 0.000 0.832 19 E CB -0.027 29.287 29.700 -0.643 0.000 0.756 19 E HN 0.553 nan 8.360 nan 0.000 0.491 20 D N -0.148 120.180 120.400 -0.120 0.000 2.328 20 D HA 0.065 4.706 4.640 0.001 0.000 0.226 20 D C 1.325 177.195 176.300 -0.715 0.000 1.066 20 D CA 0.599 54.492 54.000 -0.178 0.000 0.861 20 D CB 0.319 41.039 40.800 -0.133 0.000 0.912 20 D HN 0.374 nan 8.370 nan 0.000 0.521 21 G N -0.399 108.067 108.800 -0.556 0.000 2.175 21 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 21 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 21 G C 0.414 175.086 174.900 -0.381 0.000 0.982 21 G CA 0.230 44.933 45.100 -0.661 0.000 0.641 21 G HN 0.444 nan 8.290 nan 0.000 0.527 22 T N 1.423 115.808 114.554 -0.282 0.000 2.867 22 T HA 0.406 4.756 4.350 0.001 0.000 0.297 22 T C 0.842 175.475 174.700 -0.113 0.000 0.989 22 T CA 0.430 62.429 62.100 -0.169 0.000 1.159 22 T CB 0.928 69.722 68.868 -0.123 0.000 0.928 22 T HN 0.333 nan 8.240 nan 0.000 0.538 23 I N 4.347 124.867 120.570 -0.082 0.000 2.312 23 I HA 0.228 4.399 4.170 0.001 0.000 0.291 23 I C 1.182 177.287 176.117 -0.020 0.000 1.031 23 I CA -0.245 61.029 61.300 -0.044 0.000 1.293 23 I CB 0.969 38.951 38.000 -0.030 0.000 1.403 23 I HN 0.696 nan 8.210 nan 0.000 0.484 24 I N 3.810 124.373 120.570 -0.011 0.000 2.400 24 I HA 0.027 4.198 4.170 0.001 0.000 0.248 24 I C 0.424 176.579 176.117 0.063 0.000 1.109 24 I CA 1.019 62.330 61.300 0.019 0.000 1.425 24 I CB 0.182 38.189 38.000 0.013 0.000 1.094 24 I HN 0.633 nan 8.210 nan 0.000 0.425 25 D N -0.472 119.968 120.400 0.068 0.000 2.654 25 D HA 0.431 5.071 4.640 0.001 0.000 0.231 25 D C -1.039 175.358 176.300 0.160 0.000 1.239 25 D CA -0.730 53.361 54.000 0.151 0.000 0.790 25 D CB 1.472 42.432 40.800 0.268 0.000 1.480 25 D HN 0.067 nan 8.370 nan 0.000 0.442 26 R N 2.018 122.613 120.500 0.158 0.000 2.734 26 R HA 0.794 5.135 4.340 0.001 0.000 0.271 26 R C -1.678 174.585 176.300 -0.062 0.000 1.021 26 R CA -0.985 55.145 56.100 0.051 0.000 0.893 26 R CB 1.198 31.495 30.300 -0.004 0.000 1.244 26 R HN 0.482 nan 8.270 nan 0.000 0.464 27 I N 0.527 120.915 120.570 -0.304 0.000 2.913 27 I HA 0.377 4.547 4.170 0.001 0.000 0.302 27 I C -1.462 174.483 176.117 -0.287 0.000 1.246 27 I CA -0.688 60.434 61.300 -0.297 0.000 1.010 27 I CB 2.648 40.361 38.000 -0.479 0.000 1.259 27 I HN 0.947 nan 8.210 nan 0.000 0.434 28 E N 5.033 125.129 120.200 -0.173 0.000 2.367 28 E HA 0.662 5.012 4.350 0.001 0.000 0.273 28 E C -1.845 174.699 176.600 -0.094 0.000 0.903 28 E CA -0.653 55.582 56.400 -0.274 0.000 0.764 28 E CB 2.575 32.162 29.700 -0.189 0.000 1.252 28 E HN 0.408 nan 8.360 nan 0.000 0.446 29 F N -2.794 117.147 119.950 -0.014 0.000 2.654 29 F HA 0.574 5.102 4.527 0.000 0.000 0.308 29 F C -3.028 172.774 175.800 0.004 0.000 1.108 29 F CA -3.068 54.920 58.000 -0.019 0.000 0.957 29 F CB 0.422 39.395 39.000 -0.046 0.000 1.309 29 F HN 0.160 nan 8.300 nan 0.000 0.446 30 P HA 0.111 nan 4.420 nan 0.000 0.266 30 P C -0.427 176.966 177.300 0.156 0.000 1.195 30 P CA 0.117 63.289 63.100 0.119 0.000 0.768 30 P CB 0.557 32.307 31.700 0.083 0.000 0.838 31 T N 4.065 118.680 114.554 0.100 0.000 2.779 31 T HA 0.150 4.500 4.350 0.001 0.000 0.296 31 T C 0.533 175.307 174.700 0.124 0.000 0.938 31 T CA 0.026 62.187 62.100 0.102 0.000 1.119 31 T CB 0.329 69.226 68.868 0.048 0.000 0.891 31 T HN 0.304 nan 8.240 nan 0.000 0.526 32 K N 2.245 122.739 120.400 0.156 0.000 1.932 32 K HA 0.534 4.854 4.320 0.001 0.000 0.262 32 K C 0.395 177.120 176.600 0.208 0.000 0.987 32 K CA -0.954 55.410 56.287 0.129 0.000 1.217 32 K CB 0.497 33.011 32.500 0.025 0.000 2.659 32 K HN 0.411 nan 8.250 nan 0.000 0.982 33 M N 2.238 121.827 119.600 -0.019 0.000 2.240 33 M HA 0.071 4.551 4.480 0.001 0.000 0.333 33 M C -1.836 174.124 176.300 -0.566 0.000 1.110 33 M CA -1.580 53.562 55.300 -0.264 0.000 1.173 33 M CB 0.383 32.843 32.600 -0.234 0.000 1.458 33 M HN 0.214 nan 8.290 nan 0.000 0.458 34 P HA -0.195 nan 4.420 nan 0.000 0.214 34 P C 0.567 177.330 177.300 -0.895 0.000 1.163 34 P CA 1.448 63.499 63.100 -1.748 0.000 0.889 34 P CB 0.060 30.272 31.700 -2.480 0.000 0.790 35 D N -0.502 119.551 120.400 -0.578 0.000 2.092 35 D HA -0.192 4.448 4.640 0.001 0.000 0.193 35 D C 2.002 178.186 176.300 -0.192 0.000 0.994 35 D CA 1.423 55.273 54.000 -0.250 0.000 0.828 35 D CB -0.650 40.061 40.800 -0.148 0.000 0.963 35 D HN 0.471 nan 8.370 nan 0.000 0.450 36 E N 0.043 120.117 120.200 -0.210 0.000 2.150 36 E HA -0.112 4.238 4.350 0.001 0.000 0.193 36 E C 1.691 178.172 176.600 -0.199 0.000 0.985 36 E CA 1.204 57.502 56.400 -0.170 0.000 0.814 36 E CB -0.404 29.209 29.700 -0.145 0.000 0.752 36 E HN 0.076 nan 8.360 nan 0.000 0.466 37 T N 1.827 116.249 114.554 -0.221 0.000 2.770 37 T HA -0.007 4.343 4.350 0.001 0.000 0.263 37 T C 1.971 176.560 174.700 -0.185 0.000 1.039 37 T CA 1.062 63.026 62.100 -0.227 0.000 1.142 37 T CB -0.119 68.613 68.868 -0.227 0.000 0.868 37 T HN 0.158 nan 8.240 nan 0.000 0.435 38 I N 1.092 121.591 120.570 -0.119 0.000 2.394 38 I HA -0.110 4.060 4.170 0.001 0.000 0.251 38 I C 2.708 178.865 176.117 0.068 0.000 1.136 38 I CA 1.127 62.473 61.300 0.076 0.000 1.425 38 I CB -0.401 37.704 38.000 0.176 0.000 1.079 38 I HN 0.236 nan 8.210 nan 0.000 0.425 39 E N 1.972 122.155 120.200 -0.027 0.000 2.085 39 E HA -0.229 4.121 4.350 0.001 0.000 0.194 39 E C 2.017 178.571 176.600 -0.077 0.000 0.994 39 E CA 1.676 58.056 56.400 -0.032 0.000 0.801 39 E CB -0.068 29.594 29.700 -0.063 0.000 0.743 39 E HN 0.311 nan 8.360 nan 0.000 0.453 40 K N -0.400 119.863 120.400 -0.228 0.000 2.097 40 K HA -0.084 4.236 4.320 0.001 0.000 0.206 40 K C 2.133 178.623 176.600 -0.183 0.000 1.049 40 K CA 1.265 57.298 56.287 -0.424 0.000 0.933 40 K CB -0.102 31.705 32.500 -1.154 0.000 0.717 40 K HN 0.029 nan 8.250 nan 0.000 0.442 41 V N 1.771 121.720 119.914 0.057 0.000 2.261 41 V HA -0.258 3.862 4.120 0.001 0.000 0.246 41 V C 2.188 178.373 176.094 0.151 0.000 1.047 41 V CA 1.482 63.913 62.300 0.218 0.000 1.015 41 V CB -0.386 31.683 31.823 0.411 0.000 0.642 41 V HN 0.237 nan 8.190 nan 0.000 0.446 42 I N -0.227 120.465 120.570 0.204 0.000 2.226 42 I HA -0.179 3.991 4.170 0.001 0.000 0.245 42 I C 2.591 178.817 176.117 0.182 0.000 1.100 42 I CA 1.392 62.835 61.300 0.238 0.000 1.374 42 I CB -1.479 36.631 38.000 0.183 0.000 1.057 42 I HN 0.352 nan 8.210 nan 0.000 0.413 43 Q N -0.357 119.506 119.800 0.106 0.000 2.084 43 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 43 Q C 2.247 178.329 176.000 0.137 0.000 0.978 43 Q CA 1.549 57.403 55.803 0.084 0.000 0.844 43 Q CB -0.828 27.923 28.738 0.021 0.000 0.898 43 Q HN 0.594 nan 8.270 nan 0.000 0.426 44 Y N 0.211 120.525 120.300 0.025 0.000 2.114 44 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 44 Y C 1.926 177.981 175.900 0.259 0.000 1.143 44 Y CA 1.480 59.624 58.100 0.073 0.000 1.135 44 Y CB -0.634 37.807 38.460 -0.032 0.000 0.980 44 Y HN 0.036 nan 8.280 nan 0.000 0.499 45 F N 0.161 120.219 119.950 0.180 0.000 2.365 45 F HA -0.176 4.352 4.527 0.001 0.000 0.300 45 F C 2.706 178.594 175.800 0.145 0.000 1.090 45 F CA 0.619 58.692 58.000 0.123 0.000 1.408 45 F CB -0.380 38.725 39.000 0.176 0.000 1.060 45 F HN 0.221 nan 8.300 nan 0.000 0.534 46 S N 0.244 116.100 115.700 0.259 0.000 2.419 46 S HA -0.264 4.206 4.470 0.001 0.000 0.235 46 S C 1.504 176.131 174.600 0.045 0.000 1.019 46 S CA 1.135 59.420 58.200 0.141 0.000 0.982 46 S CB -0.590 62.667 63.200 0.094 0.000 0.789 46 S HN 0.535 nan 8.310 nan 0.000 0.490 47 Q N -0.090 119.682 119.800 -0.046 0.000 2.482 47 Q HA 0.276 4.616 4.340 0.001 0.000 0.209 47 Q C -0.580 175.080 176.000 -0.567 0.000 0.961 47 Q CA 0.339 55.940 55.803 -0.336 0.000 0.945 47 Q CB -0.046 28.389 28.738 -0.505 0.000 1.012 47 Q HN 0.628 nan 8.270 nan 0.000 0.515 48 F N -1.038 118.896 119.950 -0.028 0.000 2.618 48 F HA 0.367 4.894 4.527 0.000 0.000 0.332 48 F C 0.120 175.917 175.800 -0.005 0.000 1.061 48 F CA -1.418 56.571 58.000 -0.019 0.000 0.974 48 F CB 1.691 40.676 39.000 -0.025 0.000 1.310 48 F HN -0.385 nan 8.300 nan 0.000 0.491 49 S N 2.538 118.355 115.700 0.194 0.000 2.528 49 S HA 0.626 5.096 4.470 0.001 0.000 0.303 49 S C -1.110 173.537 174.600 0.078 0.000 1.123 49 S CA -0.522 57.739 58.200 0.102 0.000 1.138 49 S CB -0.551 62.688 63.200 0.064 0.000 0.984 49 S HN 0.523 nan 8.310 nan 0.000 0.474 50 L N 4.069 125.317 121.223 0.043 0.000 2.325 50 L HA 0.498 4.838 4.340 0.001 0.000 0.279 50 L C 0.999 177.856 176.870 -0.023 0.000 1.054 50 L CA -0.799 54.027 54.840 -0.024 0.000 0.804 50 L CB 1.316 43.298 42.059 -0.128 0.000 1.200 50 L HN 0.475 nan 8.230 nan 0.000 0.436 51 Q N 1.703 121.491 119.800 -0.021 0.000 2.269 51 Q HA 0.309 4.649 4.340 0.001 0.000 0.201 51 Q C -0.061 175.930 176.000 -0.014 0.000 0.946 51 Q CA 0.578 56.378 55.803 -0.005 0.000 0.877 51 Q CB 0.530 29.277 28.738 0.016 0.000 0.963 51 Q HN 0.722 nan 8.270 nan 0.000 0.472 52 A N -0.855 121.940 122.820 -0.042 0.000 2.597 52 A HA 0.653 4.973 4.320 0.001 0.000 0.292 52 A C -1.539 175.984 177.584 -0.102 0.000 1.057 52 A CA -0.677 51.333 52.037 -0.044 0.000 0.674 52 A CB 0.817 19.816 19.000 -0.002 0.000 1.278 52 A HN 0.087 nan 8.150 nan 0.000 0.416 53 I N 0.433 120.946 120.570 -0.094 0.000 2.689 53 I HA 0.664 4.834 4.170 0.001 0.000 0.299 53 I C 0.540 176.633 176.117 -0.039 0.000 1.059 53 I CA -0.716 60.507 61.300 -0.129 0.000 1.055 53 I CB 2.628 40.525 38.000 -0.171 0.000 1.243 53 I HN 0.849 nan 8.210 nan 0.000 0.425 54 G N 5.508 114.294 108.800 -0.023 0.000 2.513 54 G HA2 0.757 4.718 3.960 0.001 0.000 0.317 54 G HA3 0.757 4.718 3.960 0.001 0.000 0.317 54 G C -1.082 173.807 174.900 -0.018 0.000 1.277 54 G CA -0.410 44.684 45.100 -0.010 0.000 0.955 54 G HN 0.427 nan 8.290 nan 0.000 0.484 55 I N 1.720 122.246 120.570 -0.073 0.000 2.362 55 I HA 0.471 4.642 4.170 0.001 0.000 0.289 55 I C 0.562 176.471 176.117 -0.347 0.000 0.994 55 I CA -0.770 60.426 61.300 -0.173 0.000 1.158 55 I CB 2.252 40.111 38.000 -0.235 0.000 1.315 55 I HN 0.531 nan 8.210 nan 0.000 0.451 56 G N 3.713 112.333 108.800 -0.301 0.000 2.468 56 G HA2 0.455 4.416 3.960 0.001 0.000 0.315 56 G HA3 0.455 4.416 3.960 0.001 0.000 0.315 56 G C -0.831 173.867 174.900 -0.336 0.000 1.203 56 G CA -0.257 44.629 45.100 -0.356 0.000 0.962 56 G HN 0.495 nan 8.290 nan 0.000 0.476 57 S N 1.869 117.308 115.700 -0.434 0.000 2.537 57 S HA 0.715 5.186 4.470 0.001 0.000 0.301 57 S C 0.174 174.663 174.600 -0.185 0.000 1.092 57 S CA -0.925 57.119 58.200 -0.262 0.000 1.048 57 S CB 0.466 63.533 63.200 -0.222 0.000 1.053 57 S HN 0.660 nan 8.310 nan 0.000 0.501 58 F N 2.634 122.495 119.950 -0.149 0.000 2.539 58 F HA 0.667 5.194 4.527 0.001 0.000 0.340 58 F C 0.694 176.471 175.800 -0.038 0.000 1.185 58 F CA 0.269 58.202 58.000 -0.112 0.000 1.333 58 F CB -0.091 38.834 39.000 -0.124 0.000 1.152 58 F HN 0.655 nan 8.300 nan 0.000 0.602 59 G N 0.948 109.769 108.800 0.035 0.000 2.846 59 G HA2 0.563 4.524 3.960 0.001 0.000 0.299 59 G HA3 0.563 4.524 3.960 0.001 0.000 0.299 59 G C -3.182 171.806 174.900 0.146 0.000 1.242 59 G CA -1.439 43.666 45.100 0.008 0.000 0.800 59 G HN 0.557 nan 8.290 nan 0.000 0.538 60 P HA 0.326 nan 4.420 nan 0.000 0.266 60 P C -0.086 177.367 177.300 0.254 0.000 1.193 60 P CA -0.038 63.235 63.100 0.288 0.000 0.770 60 P CB 1.066 32.877 31.700 0.185 0.000 0.836 61 V N -1.245 118.915 119.914 0.409 0.000 3.074 61 V HA 0.575 4.695 4.120 0.001 0.000 0.314 61 V C -0.519 175.787 176.094 0.352 0.000 1.117 61 V CA -0.968 61.520 62.300 0.313 0.000 1.014 61 V CB 2.266 34.275 31.823 0.310 0.000 1.057 61 V HN 0.304 nan 8.190 nan 0.000 0.438 62 D N 2.066 122.624 120.400 0.263 0.000 2.411 62 D HA 0.249 4.889 4.640 0.001 0.000 0.225 62 D C 0.035 176.536 176.300 0.335 0.000 1.156 62 D CA 0.219 54.354 54.000 0.226 0.000 0.874 62 D CB 0.577 41.455 40.800 0.131 0.000 1.034 62 D HN 0.713 nan 8.370 nan 0.000 0.502 63 N N 2.813 121.752 118.700 0.400 0.000 2.273 63 N HA -0.008 4.732 4.740 0.001 0.000 0.231 63 N C -0.899 174.835 175.510 0.375 0.000 1.134 63 N CA -0.370 52.984 53.050 0.506 0.000 0.856 63 N CB 0.241 38.974 38.487 0.411 0.000 1.068 63 N HN 0.264 nan 8.380 nan 0.000 0.510 64 D N 0.476 121.034 120.400 0.262 0.000 2.380 64 D HA 0.131 4.772 4.640 0.001 0.000 0.230 64 D C 0.682 176.869 176.300 -0.187 0.000 1.154 64 D CA -0.029 53.997 54.000 0.044 0.000 0.859 64 D CB 0.823 41.642 40.800 0.032 0.000 1.045 64 D HN 0.031 nan 8.370 nan 0.000 0.495 65 K N 1.224 121.319 120.400 -0.508 0.000 2.281 65 K HA -0.121 4.200 4.320 0.001 0.000 0.203 65 K C 1.643 177.924 176.600 -0.532 0.000 1.046 65 K CA 1.517 57.191 56.287 -1.022 0.000 0.938 65 K CB 0.085 32.192 32.500 -0.654 0.000 0.737 65 K HN 0.524 nan 8.250 nan 0.000 0.458 66 T N -2.784 111.612 114.554 -0.264 0.000 3.081 66 T HA 0.056 4.407 4.350 0.001 0.000 0.250 66 T C 0.861 175.512 174.700 -0.082 0.000 1.100 66 T CA -0.345 61.668 62.100 -0.144 0.000 1.038 66 T CB 0.323 69.133 68.868 -0.097 0.000 0.962 66 T HN -0.050 nan 8.240 nan 0.000 0.516 67 S N 0.736 116.402 115.700 -0.057 0.000 2.580 67 S HA 0.180 4.650 4.470 0.001 0.000 0.274 67 S C 1.327 175.940 174.600 0.023 0.000 1.329 67 S CA -0.657 57.544 58.200 0.001 0.000 1.036 67 S CB 0.874 64.097 63.200 0.038 0.000 0.919 67 S HN 0.277 nan 8.310 nan 0.000 0.515 68 Q N 1.903 121.705 119.800 0.003 0.000 2.224 68 Q HA -0.040 4.301 4.340 0.001 0.000 0.203 68 Q C 1.743 177.738 176.000 -0.009 0.000 0.970 68 Q CA 1.607 57.406 55.803 -0.006 0.000 0.865 68 Q CB -0.775 27.949 28.738 -0.023 0.000 0.922 68 Q HN 0.915 nan 8.270 nan 0.000 0.445 69 T N -3.173 111.375 114.554 -0.010 0.000 3.223 69 T HA 0.089 4.440 4.350 0.001 0.000 0.259 69 T C 0.214 174.909 174.700 -0.009 0.000 1.015 69 T CA -0.659 61.419 62.100 -0.037 0.000 0.908 69 T CB -0.583 68.233 68.868 -0.086 0.000 1.054 69 T HN 0.035 nan 8.240 nan 0.000 0.567 70 Y N 2.667 122.900 120.300 -0.112 0.000 2.810 70 Y HA 0.336 4.886 4.550 0.001 0.000 0.332 70 Y C 1.294 176.997 175.900 -0.328 0.000 1.243 70 Y CA 0.690 58.696 58.100 -0.156 0.000 1.537 70 Y CB -0.353 38.036 38.460 -0.119 0.000 1.265 70 Y HN 0.565 nan 8.280 nan 0.000 0.572 71 G N 3.574 111.683 108.800 -1.152 0.000 2.182 71 G HA2 -0.196 3.765 3.960 0.001 0.000 0.248 71 G HA3 -0.196 3.765 3.960 0.001 0.000 0.248 71 G C -0.080 174.285 174.900 -0.891 0.000 1.042 71 G CA 0.294 44.252 45.100 -1.904 0.000 0.775 71 G HN 1.294 nan 8.290 nan 0.000 0.501 72 T N -2.046 112.296 114.554 -0.353 0.000 2.916 72 T HA 0.754 5.104 4.350 0.001 0.000 0.292 72 T C 0.175 174.983 174.700 0.180 0.000 1.055 72 T CA -1.028 61.084 62.100 0.020 0.000 1.009 72 T CB 2.255 71.159 68.868 0.059 0.000 1.118 72 T HN 0.525 nan 8.240 nan 0.000 0.497 73 I N 2.749 123.480 120.570 0.268 0.000 2.416 73 I HA 0.219 4.389 4.170 0.001 0.000 0.288 73 I C 1.702 177.964 176.117 0.241 0.000 1.051 73 I CA -0.440 60.980 61.300 0.200 0.000 1.375 73 I CB 1.539 39.590 38.000 0.084 0.000 1.407 73 I HN 1.030 nan 8.210 nan 0.000 0.516 74 T N 1.724 116.408 114.554 0.216 0.000 3.015 74 T HA 0.454 4.804 4.350 0.001 0.000 0.250 74 T C 0.443 175.232 174.700 0.149 0.000 1.057 74 T CA 0.003 62.255 62.100 0.254 0.000 1.066 74 T CB 0.424 69.425 68.868 0.221 0.000 0.959 74 T HN 0.617 nan 8.240 nan 0.000 0.488 75 A N 0.544 123.442 122.820 0.129 0.000 2.465 75 A HA 0.722 5.043 4.320 0.001 0.000 0.292 75 A C -0.527 177.158 177.584 0.168 0.000 1.041 75 A CA -0.519 51.591 52.037 0.121 0.000 0.718 75 A CB 1.714 20.779 19.000 0.107 0.000 1.266 75 A HN 0.293 nan 8.150 nan 0.000 0.403 76 T N 2.671 117.334 114.554 0.183 0.000 3.087 76 T HA 0.585 4.935 4.350 0.001 0.000 0.351 76 T C -2.434 172.376 174.700 0.184 0.000 1.520 76 T CA -0.238 62.005 62.100 0.237 0.000 1.111 76 T CB 1.583 70.673 68.868 0.370 0.000 1.353 76 T HN 0.439 nan 8.240 nan 0.000 0.481 77 P HA 0.194 nan 4.420 nan 0.000 0.245 77 P C -0.140 177.234 177.300 0.124 0.000 1.212 77 P CA 0.018 63.182 63.100 0.106 0.000 0.774 77 P CB 0.223 31.964 31.700 0.070 0.000 0.999 78 K N 1.177 121.690 120.400 0.188 0.000 2.339 78 K HA 0.415 4.735 4.320 0.001 0.000 0.286 78 K C 0.327 177.112 176.600 0.309 0.000 1.050 78 K CA -0.368 56.064 56.287 0.242 0.000 0.956 78 K CB 0.992 33.656 32.500 0.274 0.000 0.990 78 K HN 0.005 nan 8.250 nan 0.000 0.475 79 A N 2.117 125.063 122.820 0.209 0.000 2.548 79 A HA 0.331 4.651 4.320 0.001 0.000 0.247 79 A C 1.322 178.936 177.584 0.050 0.000 1.067 79 A CA 0.944 53.049 52.037 0.113 0.000 0.757 79 A CB -0.516 18.516 19.000 0.054 0.000 0.996 79 A HN 0.984 nan 8.150 nan 0.000 0.504 80 G N 1.518 110.308 108.800 -0.017 0.000 2.268 80 G HA2 -0.337 3.623 3.960 0.001 0.000 0.240 80 G HA3 -0.337 3.623 3.960 0.001 0.000 0.240 80 G C 0.796 175.580 174.900 -0.192 0.000 1.010 80 G CA 0.815 45.809 45.100 -0.176 0.000 0.618 80 G HN 0.762 nan 8.290 nan 0.000 0.516 81 W N 1.082 122.407 121.300 0.043 0.000 2.453 81 W HA 0.320 4.980 4.660 0.000 0.000 0.289 81 W C 1.735 178.334 176.519 0.134 0.000 1.215 81 W CA 0.545 57.943 57.345 0.088 0.000 1.297 81 W CB 0.117 29.689 29.460 0.187 0.000 1.113 81 W HN 0.307 nan 8.180 nan 0.000 0.551 82 R N 1.235 121.900 120.500 0.275 0.000 2.484 82 R HA -0.099 4.241 4.340 0.001 0.000 0.293 82 R C 0.037 176.405 176.300 0.114 0.000 1.023 82 R CA 0.587 56.751 56.100 0.105 0.000 1.037 82 R CB -0.234 30.017 30.300 -0.081 0.000 0.951 82 R HN 0.277 nan 8.270 nan 0.000 0.418 83 H N 0.594 119.767 119.070 0.172 0.000 3.395 83 H HA -0.293 4.263 4.556 0.001 0.000 0.222 83 H C -0.872 174.529 175.328 0.121 0.000 1.099 83 H CA 1.086 57.205 56.048 0.119 0.000 1.182 83 H CB -2.503 27.307 29.762 0.081 0.000 1.188 83 H HN 0.696 nan 8.280 nan 0.000 0.317 84 Y N 4.545 124.944 120.300 0.165 0.000 2.544 84 Y HA 0.246 4.796 4.550 0.001 0.000 0.330 84 Y C -1.847 174.124 175.900 0.119 0.000 1.136 84 Y CA -1.996 56.150 58.100 0.077 0.000 1.417 84 Y CB 1.002 39.441 38.460 -0.036 0.000 1.229 84 Y HN -0.081 nan 8.280 nan 0.000 0.532 85 P HA -0.061 nan 4.420 nan 0.000 0.235 85 P C 0.707 177.738 177.300 -0.449 0.000 1.765 85 P CA 0.629 63.464 63.100 -0.441 0.000 1.034 85 P CB -0.826 30.666 31.700 -0.348 0.000 1.984 86 F N 1.946 121.702 119.950 -0.323 0.000 2.026 86 F HA -0.266 4.261 4.527 0.001 0.000 0.296 86 F C 1.949 177.757 175.800 0.014 0.000 1.133 86 F CA 0.799 58.848 58.000 0.081 0.000 1.188 86 F CB -0.181 39.033 39.000 0.356 0.000 0.968 86 F HN 0.029 nan 8.300 nan 0.000 0.476 87 L N 1.228 122.398 121.223 -0.089 0.000 2.012 87 L HA -0.274 4.066 4.340 0.001 0.000 0.210 87 L C 2.355 179.167 176.870 -0.098 0.000 1.073 87 L CA 2.132 56.815 54.840 -0.262 0.000 0.748 87 L CB -1.229 40.437 42.059 -0.654 0.000 0.891 87 L HN 0.278 nan 8.230 nan 0.000 0.431 88 Q N -0.921 118.809 119.800 -0.116 0.000 2.124 88 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 88 Q C 2.072 178.065 176.000 -0.012 0.000 0.977 88 Q CA 2.495 58.258 55.803 -0.067 0.000 0.850 88 Q CB -0.565 28.120 28.738 -0.088 0.000 0.901 88 Q HN 0.597 nan 8.270 nan 0.000 0.429 89 T N -0.413 114.140 114.554 -0.002 0.000 2.684 89 T HA -0.122 4.228 4.350 0.001 0.000 0.267 89 T C 1.760 176.550 174.700 0.148 0.000 1.036 89 T CA 1.520 63.659 62.100 0.065 0.000 1.148 89 T CB -0.379 68.533 68.868 0.073 0.000 0.863 89 T HN 0.113 nan 8.240 nan 0.000 0.436 90 V N 1.409 121.450 119.914 0.212 0.000 2.358 90 V HA -0.166 3.954 4.120 0.001 0.000 0.246 90 V C 2.460 178.638 176.094 0.139 0.000 1.047 90 V CA 1.517 63.956 62.300 0.231 0.000 1.035 90 V CB -0.508 31.488 31.823 0.287 0.000 0.658 90 V HN 0.464 nan 8.190 nan 0.000 0.452 91 K N 0.266 120.715 120.400 0.082 0.000 2.032 91 K HA -0.193 4.127 4.320 0.001 0.000 0.209 91 K C 2.085 178.717 176.600 0.053 0.000 1.048 91 K CA 1.774 58.092 56.287 0.051 0.000 0.927 91 K CB -0.340 32.174 32.500 0.023 0.000 0.712 91 K HN 0.414 nan 8.250 nan 0.000 0.441 92 N N 0.930 119.661 118.700 0.051 0.000 2.166 92 N HA -0.141 4.600 4.740 0.001 0.000 0.186 92 N C 1.580 177.126 175.510 0.061 0.000 1.019 92 N CA 1.102 54.180 53.050 0.045 0.000 0.856 92 N CB -0.084 38.424 38.487 0.035 0.000 0.993 92 N HN 0.232 nan 8.380 nan 0.000 0.426 93 E N -0.187 120.066 120.200 0.088 0.000 2.158 93 E HA 0.032 4.383 4.350 0.001 0.000 0.191 93 E C 1.543 178.205 176.600 0.104 0.000 0.982 93 E CA 0.688 57.149 56.400 0.102 0.000 0.823 93 E CB 0.058 29.842 29.700 0.140 0.000 0.766 93 E HN 0.366 nan 8.360 nan 0.000 0.468 94 M N -0.238 119.425 119.600 0.105 0.000 2.534 94 M HA 0.083 4.563 4.480 0.001 0.000 0.263 94 M C 0.305 176.640 176.300 0.057 0.000 1.152 94 M CA 0.416 55.772 55.300 0.092 0.000 1.145 94 M CB -0.147 32.511 32.600 0.096 0.000 1.333 94 M HN -0.106 nan 8.290 nan 0.000 0.477 95 K N 1.987 122.417 120.400 0.049 0.000 3.077 95 K HA -0.174 4.146 4.320 0.001 0.000 0.264 95 K C -0.284 176.331 176.600 0.025 0.000 1.008 95 K CA 0.588 56.896 56.287 0.034 0.000 0.740 95 K CB -2.284 30.235 32.500 0.033 0.000 1.273 95 K HN 0.582 nan 8.250 nan 0.000 0.477 96 I N -5.045 115.538 120.570 0.021 0.000 3.174 96 I HA 0.608 4.778 4.170 0.001 0.000 0.313 96 I C -2.613 173.510 176.117 0.009 0.000 1.155 96 I CA -3.389 57.916 61.300 0.010 0.000 0.977 96 I CB 1.867 39.865 38.000 -0.004 0.000 1.248 96 I HN -0.327 nan 8.210 nan 0.000 0.453 97 P HA 0.174 nan 4.420 nan 0.000 0.265 97 P C -0.953 176.353 177.300 0.010 0.000 1.193 97 P CA -0.007 63.100 63.100 0.011 0.000 0.765 97 P CB 0.660 32.364 31.700 0.006 0.000 0.823 98 V N 3.360 123.289 119.914 0.025 0.000 2.443 98 V HA 0.546 4.666 4.120 0.001 0.000 0.293 98 V C 0.738 176.865 176.094 0.055 0.000 1.021 98 V CA -0.637 61.680 62.300 0.027 0.000 0.848 98 V CB 1.617 33.457 31.823 0.027 0.000 0.998 98 V HN 0.715 nan 8.190 nan 0.000 0.424 99 G N 2.745 111.576 108.800 0.053 0.000 2.507 99 G HA2 0.618 4.579 3.960 0.001 0.000 0.271 99 G HA3 0.618 4.579 3.960 0.001 0.000 0.271 99 G C -1.386 173.581 174.900 0.112 0.000 1.189 99 G CA -0.186 44.965 45.100 0.085 0.000 0.859 99 G HN 0.538 nan 8.290 nan 0.000 0.542 100 F N 0.408 120.328 119.950 -0.050 0.000 2.581 100 F HA 0.680 5.207 4.527 0.000 0.000 0.311 100 F C -0.160 175.595 175.800 -0.074 0.000 1.113 100 F CA -0.484 57.428 58.000 -0.146 0.000 0.935 100 F CB 2.358 41.164 39.000 -0.323 0.000 1.232 100 F HN 0.695 nan 8.300 nan 0.000 0.445 101 S N 1.286 116.503 115.700 -0.805 0.000 2.703 101 S HA 0.522 4.993 4.470 0.001 0.000 0.273 101 S C -1.003 173.141 174.600 -0.760 0.000 1.178 101 S CA -0.203 57.659 58.200 -0.564 0.000 0.838 101 S CB 1.117 64.165 63.200 -0.253 0.000 1.178 101 S HN 0.949 nan 8.310 nan 0.000 0.494 102 T N 0.426 114.695 114.554 -0.476 0.000 2.813 102 T HA 0.255 4.605 4.350 0.001 0.000 0.297 102 T C 0.952 175.450 174.700 -0.337 0.000 1.036 102 T CA 0.510 62.345 62.100 -0.442 0.000 1.044 102 T CB 0.197 68.805 68.868 -0.433 0.000 0.993 102 T HN 0.663 nan 8.240 nan 0.000 0.535 103 D N 1.096 121.337 120.400 -0.265 0.000 2.117 103 D HA -0.188 4.452 4.640 0.001 0.000 0.197 103 D C 2.132 178.319 176.300 -0.189 0.000 0.987 103 D CA 1.749 55.627 54.000 -0.203 0.000 0.829 103 D CB -1.195 39.525 40.800 -0.133 0.000 0.961 103 D HN 0.536 nan 8.370 nan 0.000 0.460 104 V N -1.390 118.436 119.914 -0.147 0.000 2.548 104 V HA -0.120 4.000 4.120 0.001 0.000 0.249 104 V C 1.872 177.878 176.094 -0.148 0.000 1.055 104 V CA 1.438 63.674 62.300 -0.107 0.000 1.065 104 V CB -0.873 30.965 31.823 0.025 0.000 0.681 104 V HN -0.077 nan 8.190 nan 0.000 0.462 105 N N 1.841 120.449 118.700 -0.154 0.000 2.120 105 N HA -0.067 4.674 4.740 0.001 0.000 0.188 105 N C 1.973 177.386 175.510 -0.162 0.000 1.024 105 N CA 2.121 55.085 53.050 -0.144 0.000 0.852 105 N CB -0.742 37.657 38.487 -0.147 0.000 1.003 105 N HN 0.624 nan 8.380 nan 0.000 0.424 106 A N 0.748 123.454 122.820 -0.190 0.000 1.902 106 A HA 0.002 4.322 4.320 0.001 0.000 0.217 106 A C 2.328 179.792 177.584 -0.200 0.000 1.181 106 A CA 2.001 53.936 52.037 -0.169 0.000 0.623 106 A CB -0.928 17.968 19.000 -0.172 0.000 0.818 106 A HN 0.321 nan 8.150 nan 0.000 0.443 107 A N -0.153 122.464 122.820 -0.337 0.000 1.933 107 A HA 0.158 4.478 4.320 0.001 0.000 0.218 107 A C 2.504 179.801 177.584 -0.478 0.000 1.175 107 A CA 2.072 53.758 52.037 -0.586 0.000 0.628 107 A CB -1.018 17.253 19.000 -1.216 0.000 0.814 107 A HN 1.074 nan 8.150 nan 0.000 0.444 108 A N -0.171 122.471 122.820 -0.297 0.000 1.883 108 A HA -0.103 4.218 4.320 0.001 0.000 0.217 108 A C 2.184 179.769 177.584 0.002 0.000 1.186 108 A CA 1.615 53.622 52.037 -0.050 0.000 0.624 108 A CB -0.646 18.338 19.000 -0.027 0.000 0.822 108 A HN 0.481 nan 8.150 nan 0.000 0.444 109 L N -0.774 120.429 121.223 -0.034 0.000 2.046 109 L HA -0.120 4.220 4.340 0.001 0.000 0.208 109 L C 2.868 179.765 176.870 0.045 0.000 1.077 109 L CA 0.999 55.864 54.840 0.042 0.000 0.747 109 L CB -0.896 41.165 42.059 0.004 0.000 0.896 109 L HN 0.508 nan 8.230 nan 0.000 0.432 110 G N -0.326 108.486 108.800 0.020 0.000 2.514 110 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 110 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 110 G C 1.442 176.401 174.900 0.099 0.000 1.198 110 G CA 0.615 45.772 45.100 0.096 0.000 0.780 110 G HN 0.282 nan 8.290 nan 0.000 0.565 111 E N -0.098 120.155 120.200 0.088 0.000 2.150 111 E HA -0.065 4.285 4.350 0.001 0.000 0.193 111 E C 2.068 178.731 176.600 0.105 0.000 0.985 111 E CA 0.384 56.860 56.400 0.126 0.000 0.814 111 E CB -0.301 29.514 29.700 0.191 0.000 0.752 111 E HN 0.498 nan 8.360 nan 0.000 0.466 112 F N 0.789 120.703 119.950 -0.059 0.000 2.146 112 F HA -0.123 4.404 4.527 0.000 0.000 0.298 112 F C 1.930 177.623 175.800 -0.178 0.000 1.096 112 F CA 0.894 58.841 58.000 -0.089 0.000 1.275 112 F CB -0.031 38.919 39.000 -0.084 0.000 1.008 112 F HN -0.071 nan 8.300 nan 0.000 0.480 113 L N -1.528 119.437 121.223 -0.430 0.000 2.202 113 L HA 0.014 4.354 4.340 0.001 0.000 0.205 113 L C 0.957 177.353 176.870 -0.790 0.000 1.083 113 L CA 1.322 55.648 54.840 -0.857 0.000 0.790 113 L CB -0.391 40.897 42.059 -1.285 0.000 0.942 113 L HN 0.066 nan 8.230 nan 0.000 0.452 114 F N -2.326 117.590 119.950 -0.056 0.000 2.856 114 F HA 0.470 4.997 4.527 0.000 0.000 0.338 114 F C 1.123 176.911 175.800 -0.020 0.000 1.100 114 F CA -0.175 57.801 58.000 -0.040 0.000 1.150 114 F CB -0.492 38.492 39.000 -0.028 0.000 1.101 114 F HN -0.103 nan 8.300 nan 0.000 0.548 115 G N -0.331 108.536 108.800 0.112 0.000 3.234 115 G HA2 0.236 4.196 3.960 0.001 0.000 0.159 115 G HA3 0.236 4.196 3.960 0.001 0.000 0.159 115 G C 0.617 175.555 174.900 0.063 0.000 1.175 115 G CA -0.175 44.986 45.100 0.102 0.000 0.900 115 G HN -0.104 nan 8.290 nan 0.000 0.621 116 E N 0.183 120.430 120.200 0.077 0.000 2.409 116 E HA -0.001 4.349 4.350 0.001 0.000 0.198 116 E C 1.891 178.527 176.600 0.060 0.000 1.024 116 E CA 0.840 57.277 56.400 0.062 0.000 0.861 116 E CB 0.193 29.932 29.700 0.065 0.000 0.788 116 E HN 0.363 nan 8.360 nan 0.000 0.521 117 A N 0.840 123.702 122.820 0.071 0.000 2.430 117 A HA 0.076 4.396 4.320 0.001 0.000 0.243 117 A C 0.921 178.495 177.584 -0.018 0.000 1.254 117 A CA -0.372 51.718 52.037 0.088 0.000 0.914 117 A CB -0.018 19.103 19.000 0.203 0.000 0.998 117 A HN -0.043 nan 8.150 nan 0.000 0.515 118 K N 0.265 120.614 120.400 -0.084 0.000 2.484 118 K HA 0.279 4.599 4.320 0.001 0.000 0.280 118 K C 1.269 177.788 176.600 -0.135 0.000 1.013 118 K CA 1.140 57.314 56.287 -0.187 0.000 1.029 118 K CB -0.059 32.373 32.500 -0.115 0.000 0.902 118 K HN 0.763 nan 8.250 nan 0.000 0.481 119 G N 3.049 111.736 108.800 -0.189 0.000 2.225 119 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 119 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 119 G C 0.048 174.923 174.900 -0.043 0.000 0.988 119 G CA 0.361 45.401 45.100 -0.099 0.000 0.625 119 G HN 0.493 nan 8.290 nan 0.000 0.527 120 L N 0.710 121.925 121.223 -0.013 0.000 2.400 120 L HA 0.592 4.932 4.340 0.001 0.000 0.264 120 L C 1.065 178.069 176.870 0.223 0.000 1.061 120 L CA -0.213 54.683 54.840 0.093 0.000 0.799 120 L CB 0.966 43.101 42.059 0.126 0.000 1.240 120 L HN 0.218 nan 8.230 nan 0.000 0.461 121 D N -1.654 118.882 120.400 0.227 0.000 2.431 121 D HA 0.067 4.707 4.640 0.001 0.000 0.213 121 D C 0.111 176.507 176.300 0.160 0.000 1.130 121 D CA -0.068 54.108 54.000 0.293 0.000 0.834 121 D CB 0.669 41.562 40.800 0.155 0.000 0.985 121 D HN 0.296 nan 8.370 nan 0.000 0.504 122 S N -0.386 115.406 115.700 0.153 0.000 2.536 122 S HA 0.729 5.200 4.470 0.001 0.000 0.271 122 S C -0.839 173.811 174.600 0.083 0.000 1.134 122 S CA -0.425 57.804 58.200 0.047 0.000 0.897 122 S CB 1.019 64.240 63.200 0.035 0.000 1.094 122 S HN 0.660 nan 8.310 nan 0.000 0.473 123 C N 2.709 122.023 119.300 0.022 0.000 3.295 123 C HA 0.882 5.342 4.460 0.001 0.000 0.341 123 C C -1.986 173.006 174.990 0.002 0.000 1.418 123 C CA -0.912 58.132 59.018 0.044 0.000 1.240 123 C CB 0.329 28.134 27.740 0.109 0.000 1.562 123 C HN 1.053 nan 8.230 nan 0.000 0.457 124 L N 1.556 122.781 121.223 0.004 0.000 2.439 124 L HA 0.653 4.993 4.340 0.001 0.000 0.270 124 L C -1.413 175.470 176.870 0.022 0.000 0.972 124 L CA -0.350 54.480 54.840 -0.017 0.000 0.836 124 L CB 1.513 43.533 42.059 -0.065 0.000 1.255 124 L HN 0.905 nan 8.230 nan 0.000 0.404 125 Y N 5.698 125.965 120.300 -0.054 0.000 2.331 125 Y HA 0.739 5.289 4.550 0.001 0.000 0.338 125 Y C -0.796 175.080 175.900 -0.039 0.000 0.976 125 Y CA -0.528 57.555 58.100 -0.027 0.000 1.137 125 Y CB 1.077 39.526 38.460 -0.018 0.000 1.172 125 Y HN 0.558 nan 8.280 nan 0.000 0.478 126 I N 5.437 125.775 120.570 -0.386 0.000 2.433 126 I HA 0.262 4.433 4.170 0.001 0.000 0.292 126 I C -0.192 175.758 176.117 -0.279 0.000 1.001 126 I CA -0.718 60.472 61.300 -0.182 0.000 1.119 126 I CB 2.130 40.092 38.000 -0.064 0.000 1.289 126 I HN 0.512 nan 8.210 nan 0.000 0.438 127 T N 7.080 121.627 114.554 -0.013 0.000 2.795 127 T HA 0.665 5.016 4.350 0.001 0.000 0.282 127 T C -0.506 174.170 174.700 -0.039 0.000 0.980 127 T CA -0.325 61.789 62.100 0.023 0.000 1.012 127 T CB 0.376 69.341 68.868 0.162 0.000 0.936 127 T HN 0.341 nan 8.240 nan 0.000 0.457 128 I N 4.717 125.254 120.570 -0.055 0.000 2.420 128 I HA 0.558 4.728 4.170 0.001 0.000 0.282 128 I C 0.729 176.816 176.117 -0.049 0.000 1.019 128 I CA -0.496 60.755 61.300 -0.082 0.000 1.130 128 I CB 1.322 39.272 38.000 -0.082 0.000 1.262 128 I HN 0.836 nan 8.210 nan 0.000 0.454 129 G N 2.771 111.540 108.800 -0.051 0.000 3.508 129 G HA2 0.088 4.048 3.960 0.001 0.000 0.172 129 G HA3 0.088 4.048 3.960 0.001 0.000 0.172 129 G C 0.587 175.466 174.900 -0.036 0.000 1.231 129 G CA 0.168 45.251 45.100 -0.028 0.000 1.218 129 G HN 0.277 nan 8.290 nan 0.000 0.709 130 T N 0.629 115.162 114.554 -0.035 0.000 2.833 130 T HA 0.244 4.594 4.350 0.001 0.000 0.269 130 T C 1.030 175.705 174.700 -0.043 0.000 1.054 130 T CA 1.697 63.775 62.100 -0.037 0.000 1.135 130 T CB -0.340 68.500 68.868 -0.048 0.000 0.869 130 T HN 0.802 nan 8.240 nan 0.000 0.466 131 G N -0.488 108.280 108.800 -0.053 0.000 2.798 131 G HA2 0.694 4.654 3.960 0.001 0.000 0.286 131 G HA3 0.694 4.654 3.960 0.001 0.000 0.286 131 G C -1.599 173.229 174.900 -0.119 0.000 1.389 131 G CA -0.902 44.155 45.100 -0.072 0.000 0.894 131 G HN 0.275 nan 8.290 nan 0.000 0.488 132 I N 0.409 120.870 120.570 -0.180 0.000 2.436 132 I HA 0.657 4.827 4.170 0.001 0.000 0.289 132 I C 0.342 176.403 176.117 -0.094 0.000 1.010 132 I CA -0.622 60.550 61.300 -0.212 0.000 1.098 132 I CB 2.105 39.809 38.000 -0.493 0.000 1.266 132 I HN 0.704 nan 8.210 nan 0.000 0.434 133 G N 3.915 112.700 108.800 -0.025 0.000 2.690 133 G HA2 0.836 4.796 3.960 0.001 0.000 0.293 133 G HA3 0.836 4.796 3.960 0.001 0.000 0.293 133 G C -1.981 172.937 174.900 0.030 0.000 1.399 133 G CA -0.615 44.501 45.100 0.026 0.000 0.890 133 G HN 0.781 nan 8.290 nan 0.000 0.485 134 A N -0.706 122.122 122.820 0.013 0.000 2.515 134 A HA 0.956 5.277 4.320 0.001 0.000 0.298 134 A C -0.131 177.447 177.584 -0.010 0.000 1.059 134 A CA -0.109 51.920 52.037 -0.013 0.000 0.698 134 A CB 1.981 20.883 19.000 -0.163 0.000 1.289 134 A HN 1.882 nan 8.150 nan 0.000 0.404 135 G N -0.162 108.649 108.800 0.019 0.000 2.495 135 G HA2 0.772 4.732 3.960 0.001 0.000 0.318 135 G HA3 0.772 4.732 3.960 0.001 0.000 0.318 135 G C -0.545 174.340 174.900 -0.026 0.000 1.257 135 G CA 0.126 45.216 45.100 -0.015 0.000 0.962 135 G HN 1.641 nan 8.290 nan 0.000 0.483 136 A N 2.000 124.785 122.820 -0.058 0.000 2.365 136 A HA 0.787 5.107 4.320 0.001 0.000 0.318 136 A C -0.623 176.890 177.584 -0.117 0.000 1.091 136 A CA -0.635 51.357 52.037 -0.075 0.000 0.763 136 A CB 1.204 20.160 19.000 -0.073 0.000 1.248 136 A HN 0.571 nan 8.150 nan 0.000 0.442 137 I N 2.452 122.925 120.570 -0.162 0.000 2.354 137 I HA 0.449 4.619 4.170 0.001 0.000 0.292 137 I C -0.753 175.245 176.117 -0.198 0.000 0.989 137 I CA -0.497 60.632 61.300 -0.285 0.000 1.188 137 I CB 1.341 38.997 38.000 -0.573 0.000 1.342 137 I HN 0.285 nan 8.210 nan 0.000 0.457 138 V N 5.910 125.721 119.914 -0.172 0.000 2.525 138 V HA 0.304 4.424 4.120 0.001 0.000 0.299 138 V C 0.008 176.047 176.094 -0.092 0.000 1.034 138 V CA -0.610 61.631 62.300 -0.098 0.000 0.863 138 V CB 1.630 33.416 31.823 -0.063 0.000 0.999 138 V HN 0.802 nan 8.190 nan 0.000 0.423 139 E N 3.595 123.764 120.200 -0.052 0.000 2.328 139 E HA -0.277 4.073 4.350 0.001 0.000 0.233 139 E C 1.251 177.833 176.600 -0.031 0.000 1.219 139 E CA 1.118 57.506 56.400 -0.020 0.000 0.717 139 E CB -1.418 28.274 29.700 -0.014 0.000 1.210 139 E HN 1.667 nan 8.360 nan 0.000 0.381 140 G N -0.434 108.315 108.800 -0.084 0.000 2.184 140 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 140 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 140 G C 0.158 174.914 174.900 -0.240 0.000 0.975 140 G CA 0.670 45.709 45.100 -0.101 0.000 0.642 140 G HN 0.220 nan 8.290 nan 0.000 0.536 141 R N -0.609 119.750 120.500 -0.235 0.000 2.686 141 R HA 0.550 4.890 4.340 0.001 0.000 0.283 141 R C 0.367 176.551 176.300 -0.194 0.000 0.978 141 R CA -1.069 54.922 56.100 -0.181 0.000 0.897 141 R CB 1.116 31.361 30.300 -0.091 0.000 1.192 141 R HN 0.185 nan 8.270 nan 0.000 0.457 142 L N 2.403 123.528 121.223 -0.163 0.000 2.525 142 L HA -0.019 4.322 4.340 0.001 0.000 0.278 142 L C 0.544 177.365 176.870 -0.081 0.000 1.218 142 L CA -0.221 54.543 54.840 -0.126 0.000 0.878 142 L CB 0.021 42.026 42.059 -0.090 0.000 1.127 142 L HN 0.304 nan 8.230 nan 0.000 0.492 143 L N 4.483 125.664 121.223 -0.070 0.000 2.433 143 L HA 0.164 4.504 4.340 0.001 0.000 0.275 143 L C -0.203 176.663 176.870 -0.008 0.000 1.128 143 L CA 0.490 55.307 54.840 -0.039 0.000 0.875 143 L CB 0.500 42.535 42.059 -0.039 0.000 1.171 143 L HN 0.628 nan 8.230 nan 0.000 0.463 144 Q N 3.751 123.550 119.800 -0.001 0.000 2.650 144 Q HA 0.560 4.900 4.340 0.001 0.000 0.239 144 Q C -0.298 175.705 176.000 0.005 0.000 0.893 144 Q CA 0.157 55.973 55.803 0.021 0.000 0.755 144 Q CB 1.278 30.037 28.738 0.034 0.000 1.349 144 Q HN 0.777 nan 8.270 nan 0.000 0.461 145 G N 1.540 110.340 108.800 -0.001 0.000 3.372 145 G HA2 0.105 4.065 3.960 0.001 0.000 0.178 145 G HA3 0.105 4.065 3.960 0.001 0.000 0.178 145 G C 0.475 175.367 174.900 -0.013 0.000 1.817 145 G CA 0.080 45.175 45.100 -0.009 0.000 0.996 145 G HN 0.570 nan 8.290 nan 0.000 0.559 146 L N -0.168 121.043 121.223 -0.020 0.000 2.083 146 L HA 0.192 4.532 4.340 0.001 0.000 0.209 146 L C 1.202 178.048 176.870 -0.041 0.000 1.083 146 L CA 2.114 56.939 54.840 -0.025 0.000 0.752 146 L CB -0.266 41.778 42.059 -0.026 0.000 0.899 146 L HN 0.431 nan 8.230 nan 0.000 0.433 147 S N -2.690 112.968 115.700 -0.071 0.000 2.661 147 S HA 0.451 4.921 4.470 0.001 0.000 0.285 147 S C -0.847 173.678 174.600 -0.125 0.000 1.138 147 S CA -0.590 57.517 58.200 -0.155 0.000 0.855 147 S CB 0.605 63.653 63.200 -0.254 0.000 1.136 147 S HN 0.573 nan 8.310 nan 0.000 0.484 148 H N 0.359 119.443 119.070 0.024 0.000 2.852 148 H HA 0.487 5.043 4.556 0.000 0.000 0.362 148 H C -2.706 172.623 175.328 0.002 0.000 1.122 148 H CA -0.988 55.066 56.048 0.009 0.000 1.419 148 H CB -1.117 28.651 29.762 0.010 0.000 1.401 148 H HN 0.292 nan 8.280 nan 0.000 0.609 149 P HA 0.069 nan 4.420 nan 0.000 0.271 149 P C -0.300 177.107 177.300 0.179 0.000 1.233 149 P CA -0.056 63.097 63.100 0.090 0.000 0.789 149 P CB 0.509 32.233 31.700 0.040 0.000 0.951 150 E N 1.243 121.508 120.200 0.109 0.000 3.935 150 E HA 0.167 4.518 4.350 0.001 0.000 0.226 150 E C 0.580 177.272 176.600 0.154 0.000 1.220 150 E CA -0.117 56.376 56.400 0.156 0.000 1.226 150 E CB 0.205 29.977 29.700 0.119 0.000 1.237 150 E HN 0.470 nan 8.360 nan 0.000 0.417 151 M N -0.776 118.890 119.600 0.109 0.000 2.460 151 M HA -0.014 4.467 4.480 0.001 0.000 0.263 151 M C 1.773 178.238 176.300 0.275 0.000 1.071 151 M CA 1.074 56.458 55.300 0.138 0.000 1.096 151 M CB 0.011 32.538 32.600 -0.121 0.000 1.408 151 M HN 0.215 nan 8.290 nan 0.000 0.463 152 G N -1.019 107.881 108.800 0.166 0.000 2.598 152 G HA2 -0.123 3.837 3.960 0.001 0.000 0.215 152 G HA3 -0.123 3.837 3.960 0.001 0.000 0.215 152 G C 1.071 175.882 174.900 -0.149 0.000 1.131 152 G CA 0.352 45.465 45.100 0.020 0.000 0.785 152 G HN 0.528 nan 8.290 nan 0.000 0.539 153 H N 0.034 119.116 119.070 0.020 0.000 2.520 153 H HA 0.192 4.748 4.556 0.000 0.000 0.284 153 H C 1.009 176.126 175.328 -0.351 0.000 1.037 153 H CA -0.448 55.502 56.048 -0.162 0.000 1.168 153 H CB 0.310 29.987 29.762 -0.143 0.000 1.497 153 H HN 0.445 nan 8.280 nan 0.000 0.547 154 I N -1.840 118.694 120.570 -0.059 0.000 2.696 154 I HA 0.118 4.289 4.170 0.001 0.000 0.284 154 I C -0.280 175.736 176.117 -0.169 0.000 1.129 154 I CA -0.502 60.741 61.300 -0.095 0.000 1.410 154 I CB 0.418 38.438 38.000 0.032 0.000 1.399 154 I HN -0.178 nan 8.210 nan 0.000 0.579 155 Y N 5.626 125.901 120.300 -0.042 0.000 2.359 155 Y HA 0.464 5.014 4.550 0.001 0.000 0.330 155 Y C 0.660 176.523 175.900 -0.062 0.000 1.143 155 Y CA -0.342 57.735 58.100 -0.038 0.000 1.318 155 Y CB 0.819 39.260 38.460 -0.031 0.000 1.234 155 Y HN 0.513 nan 8.280 nan 0.000 0.522 156 I N 0.134 120.765 120.570 0.102 0.000 3.170 156 I HA 0.626 4.796 4.170 0.001 0.000 0.312 156 I C -0.601 175.560 176.117 0.074 0.000 1.085 156 I CA -1.690 59.611 61.300 0.002 0.000 0.999 156 I CB 1.492 39.426 38.000 -0.111 0.000 1.233 156 I HN 0.285 nan 8.210 nan 0.000 0.467 157 R N 2.611 123.148 120.500 0.061 0.000 2.401 157 R HA 0.270 4.611 4.340 0.001 0.000 0.299 157 R C -0.409 176.069 176.300 0.297 0.000 1.064 157 R CA -0.231 55.941 56.100 0.120 0.000 1.000 157 R CB 0.288 30.632 30.300 0.072 0.000 0.973 157 R HN 0.623 nan 8.270 nan 0.000 0.438 158 R N 1.890 122.544 120.500 0.257 0.000 2.570 158 R HA -0.019 4.321 4.340 0.001 0.000 0.277 158 R C 0.635 177.165 176.300 0.383 0.000 1.039 158 R CA -0.066 56.255 56.100 0.368 0.000 1.065 158 R CB 0.331 30.750 30.300 0.198 0.000 0.964 158 R HN 0.441 nan 8.270 nan 0.000 0.428 159 H N 5.665 124.944 119.070 0.347 0.000 2.929 159 H HA 0.019 4.575 4.556 0.000 0.000 0.317 159 H C -1.442 173.870 175.328 -0.027 0.000 1.031 159 H CA -1.759 54.256 56.048 -0.055 0.000 1.466 159 H CB 1.264 30.762 29.762 -0.440 0.000 1.482 159 H HN 0.429 nan 8.280 nan 0.000 0.561 160 P HA -0.141 nan 4.420 nan 0.000 0.219 160 P C 0.629 177.997 177.300 0.113 0.000 1.146 160 P CA 1.045 64.157 63.100 0.020 0.000 0.808 160 P CB 0.504 32.162 31.700 -0.071 0.000 0.779 161 D N -0.815 119.752 120.400 0.279 0.000 2.323 161 D HA -0.045 4.596 4.640 0.001 0.000 0.209 161 D C 0.514 176.834 176.300 0.033 0.000 0.973 161 D CA 0.733 54.807 54.000 0.122 0.000 0.874 161 D CB -0.488 40.353 40.800 0.069 0.000 0.930 161 D HN 0.192 nan 8.370 nan 0.000 0.521 162 D N 0.327 120.768 120.400 0.067 0.000 2.343 162 D HA 0.029 4.670 4.640 0.001 0.000 0.255 162 D C 0.986 177.312 176.300 0.043 0.000 1.187 162 D CA -0.140 53.875 54.000 0.025 0.000 0.875 162 D CB 1.610 42.496 40.800 0.143 0.000 1.136 162 D HN -0.249 nan 8.370 nan 0.000 0.469 163 V N 4.438 124.348 119.914 -0.007 0.000 3.307 163 V HA -0.025 4.096 4.120 0.001 0.000 0.253 163 V C 0.584 176.689 176.094 0.019 0.000 1.149 163 V CA -0.083 62.216 62.300 -0.002 0.000 1.112 163 V CB -0.784 31.021 31.823 -0.029 0.000 0.777 163 V HN 0.582 nan 8.190 nan 0.000 0.464 164 Y N 3.101 123.331 120.300 -0.116 0.000 2.810 164 Y HA -0.065 4.485 4.550 0.000 0.000 0.332 164 Y C 1.840 177.704 175.900 -0.060 0.000 1.243 164 Y CA -0.235 57.796 58.100 -0.116 0.000 1.537 164 Y CB 0.717 39.071 38.460 -0.176 0.000 1.265 164 Y HN 0.334 nan 8.280 nan 0.000 0.572 165 Q N 4.554 123.941 119.800 -0.688 0.000 2.331 165 Q HA 0.236 4.576 4.340 0.001 0.000 0.203 165 Q C 0.581 176.247 176.000 -0.555 0.000 0.944 165 Q CA 0.846 56.356 55.803 -0.487 0.000 0.892 165 Q CB -0.016 28.534 28.738 -0.314 0.000 0.983 165 Q HN 1.027 nan 8.270 nan 0.000 0.482 166 G N 1.622 109.777 108.800 -1.075 0.000 2.885 166 G HA2 -0.127 3.833 3.960 0.001 0.000 0.685 166 G HA3 -0.127 3.833 3.960 0.001 0.000 0.685 166 G C -0.408 174.322 174.900 -0.283 0.000 1.216 166 G CA -0.120 44.671 45.100 -0.515 0.000 0.790 166 G HN 0.101 nan 8.290 nan 0.000 0.631 167 K N 0.382 120.776 120.400 -0.009 0.000 2.305 167 K HA 0.141 4.461 4.320 0.001 0.000 0.199 167 K C 1.554 178.181 176.600 0.045 0.000 1.047 167 K CA 0.887 57.220 56.287 0.076 0.000 0.976 167 K CB -0.206 32.383 32.500 0.149 0.000 0.765 167 K HN 0.959 nan 8.250 nan 0.000 0.474 168 C N 3.199 122.531 119.300 0.053 0.000 2.627 168 C HA 0.226 4.686 4.460 0.001 0.000 0.404 168 C C -1.151 173.882 174.990 0.072 0.000 1.340 168 C CA -1.938 57.149 59.018 0.114 0.000 1.758 168 C CB 0.397 28.261 27.740 0.206 0.000 2.501 168 C HN 0.442 nan 8.230 nan 0.000 0.588 169 P HA -0.091 nan 4.420 nan 0.000 0.223 169 P C 0.608 177.783 177.300 -0.208 0.000 1.151 169 P CA 1.602 64.650 63.100 -0.085 0.000 0.787 169 P CB 0.029 31.655 31.700 -0.123 0.000 0.788 170 Y N -0.657 119.532 120.300 -0.186 0.000 2.343 170 Y HA 0.000 4.551 4.550 0.001 0.000 0.294 170 Y C 2.259 177.890 175.900 -0.448 0.000 1.122 170 Y CA 1.390 59.236 58.100 -0.423 0.000 1.173 170 Y CB -0.408 37.584 38.460 -0.781 0.000 1.077 170 Y HN 0.112 nan 8.280 nan 0.000 0.542 171 H N -2.582 116.622 119.070 0.223 0.000 3.058 171 H HA 0.352 4.909 4.556 0.000 0.000 0.258 171 H C 1.773 177.211 175.328 0.184 0.000 1.015 171 H CA 0.243 56.405 56.048 0.191 0.000 1.210 171 H CB 0.785 30.550 29.762 0.005 0.000 1.481 171 H HN 0.348 nan 8.280 nan 0.000 0.492 172 G N 1.959 110.863 108.800 0.174 0.000 4.026 172 G HA2 -0.394 3.567 3.960 0.001 0.000 0.309 172 G HA3 -0.394 3.567 3.960 0.001 0.000 0.309 172 G C 0.430 175.375 174.900 0.077 0.000 1.411 172 G CA 0.591 45.743 45.100 0.085 0.000 1.037 172 G HN 0.520 nan 8.290 nan 0.000 0.687 173 D N 2.052 122.545 120.400 0.154 0.000 2.894 173 D HA 0.397 5.037 4.640 0.001 0.000 0.248 173 D C 1.350 177.750 176.300 0.166 0.000 1.291 173 D CA 0.353 54.416 54.000 0.106 0.000 0.840 173 D CB -1.168 39.669 40.800 0.062 0.000 1.044 173 D HN 0.976 nan 8.370 nan 0.000 0.484 174 C N -2.443 116.865 119.300 0.014 0.000 2.640 174 C HA 0.353 4.813 4.460 0.001 0.000 0.330 174 C C 1.990 176.952 174.990 -0.047 0.000 1.416 174 C CA -0.968 57.927 59.018 -0.204 0.000 2.396 174 C CB -0.507 27.007 27.740 -0.377 0.000 2.330 174 C HN 0.296 nan 8.230 nan 0.000 0.704 175 F N 1.418 121.237 119.950 -0.219 0.000 2.065 175 F HA -0.117 4.411 4.527 0.000 0.000 0.298 175 F C 2.433 178.131 175.800 -0.171 0.000 1.112 175 F CA 2.460 60.351 58.000 -0.182 0.000 1.212 175 F CB -1.021 37.906 39.000 -0.121 0.000 0.975 175 F HN 0.900 nan 8.300 nan 0.000 0.476 176 E N -0.431 119.563 120.200 -0.343 0.000 2.085 176 E HA -0.165 4.185 4.350 0.001 0.000 0.194 176 E C 2.480 178.963 176.600 -0.195 0.000 0.994 176 E CA 1.245 57.400 56.400 -0.409 0.000 0.801 176 E CB -0.820 28.579 29.700 -0.503 0.000 0.743 176 E HN 0.510 nan 8.360 nan 0.000 0.453 177 G N 0.745 109.482 108.800 -0.105 0.000 2.450 177 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 177 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 177 G C 1.488 176.403 174.900 0.025 0.000 1.130 177 G CA 0.714 45.806 45.100 -0.014 0.000 0.760 177 G HN 0.229 nan 8.290 nan 0.000 0.557 178 L N -0.591 120.598 121.223 -0.057 0.000 2.416 178 L HA 0.346 4.686 4.340 0.001 0.000 0.216 178 L C 2.435 179.291 176.870 -0.023 0.000 1.098 178 L CA 0.755 55.535 54.840 -0.099 0.000 0.840 178 L CB 0.298 42.036 42.059 -0.536 0.000 0.981 178 L HN 0.291 nan 8.230 nan 0.000 0.462 179 A N -1.065 121.732 122.820 -0.040 0.000 2.600 179 A HA 0.226 4.546 4.320 0.001 0.000 0.252 179 A C 0.904 178.449 177.584 -0.064 0.000 1.200 179 A CA 0.010 52.065 52.037 0.031 0.000 0.981 179 A CB 0.123 19.235 19.000 0.188 0.000 1.207 179 A HN 0.244 nan 8.150 nan 0.000 0.577 180 S N -0.810 114.825 115.700 -0.108 0.000 2.608 180 S HA 0.436 4.907 4.470 0.001 0.000 0.261 180 S C 1.508 176.102 174.600 -0.010 0.000 1.314 180 S CA 0.246 58.391 58.200 -0.092 0.000 0.992 180 S CB 0.784 63.928 63.200 -0.093 0.000 0.935 180 S HN 0.826 nan 8.310 nan 0.000 0.564 181 G N 1.503 110.304 108.800 0.002 0.000 2.586 181 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 181 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 181 G C -0.990 173.924 174.900 0.023 0.000 1.216 181 G CA 1.104 46.225 45.100 0.034 0.000 0.786 181 G HN 0.681 nan 8.290 nan 0.000 0.583 182 P HA -0.051 nan 4.420 nan 0.000 0.218 182 P C 2.017 179.316 177.300 -0.002 0.000 1.146 182 P CA 1.894 64.998 63.100 0.007 0.000 0.813 182 P CB -0.138 31.569 31.700 0.012 0.000 0.778 183 A N -0.843 121.980 122.820 0.006 0.000 1.897 183 A HA -0.135 4.185 4.320 0.001 0.000 0.215 183 A C 2.185 179.654 177.584 -0.192 0.000 1.181 183 A CA 1.165 53.197 52.037 -0.009 0.000 0.620 183 A CB -1.456 17.600 19.000 0.092 0.000 0.821 183 A HN 0.094 nan 8.150 nan 0.000 0.443 184 I N -0.466 120.071 120.570 -0.056 0.000 2.163 184 I HA -0.295 3.875 4.170 0.001 0.000 0.243 184 I C 2.597 178.711 176.117 -0.005 0.000 1.085 184 I CA 1.992 63.300 61.300 0.013 0.000 1.347 184 I CB -0.354 37.697 38.000 0.086 0.000 1.044 184 I HN 0.578 nan 8.210 nan 0.000 0.408 185 E N 1.347 121.535 120.200 -0.019 0.000 2.038 185 E HA -0.262 4.088 4.350 0.001 0.000 0.195 185 E C 2.224 178.766 176.600 -0.096 0.000 1.000 185 E CA 1.596 57.987 56.400 -0.015 0.000 0.803 185 E CB -0.130 29.572 29.700 0.002 0.000 0.750 185 E HN 0.454 nan 8.360 nan 0.000 0.448 186 A N 1.142 123.858 122.820 -0.174 0.000 2.019 186 A HA -0.185 4.135 4.320 0.001 0.000 0.219 186 A C 2.199 179.502 177.584 -0.469 0.000 1.164 186 A CA 1.517 53.421 52.037 -0.221 0.000 0.644 186 A CB -0.557 18.388 19.000 -0.093 0.000 0.805 186 A HN 0.268 nan 8.150 nan 0.000 0.449 187 R N -1.652 118.367 120.500 -0.802 0.000 2.062 187 R HA -0.120 4.220 4.340 0.001 0.000 0.226 187 R C 1.514 177.411 176.300 -0.671 0.000 1.125 187 R CA 1.594 57.099 56.100 -0.992 0.000 0.966 187 R CB -0.237 29.325 30.300 -1.230 0.000 0.861 187 R HN 0.662 nan 8.270 nan 0.000 0.433 188 W N -0.756 120.387 121.300 -0.262 0.000 3.211 188 W HA 0.325 4.986 4.660 0.000 0.000 0.292 188 W C 1.146 177.586 176.519 -0.132 0.000 1.268 188 W CA 0.294 57.525 57.345 -0.189 0.000 1.702 188 W CB 0.700 30.029 29.460 -0.219 0.000 1.092 188 W HN 0.459 nan 8.180 nan 0.000 0.643 189 G N 0.860 109.684 108.800 0.039 0.000 2.184 189 G HA2 -0.303 3.657 3.960 0.001 0.000 0.264 189 G HA3 -0.303 3.657 3.960 0.001 0.000 0.264 189 G C 0.259 175.182 174.900 0.038 0.000 0.975 189 G CA 0.312 45.426 45.100 0.023 0.000 0.642 189 G HN 0.280 nan 8.290 nan 0.000 0.536 190 K N 0.309 120.745 120.400 0.060 0.000 2.385 190 K HA 0.501 4.821 4.320 0.001 0.000 0.248 190 K C 0.211 176.840 176.600 0.048 0.000 0.955 190 K CA -1.120 55.193 56.287 0.044 0.000 0.816 190 K CB 1.719 34.241 32.500 0.037 0.000 1.250 190 K HN 0.187 nan 8.250 nan 0.000 0.434 191 K N 0.331 120.758 120.400 0.044 0.000 2.355 191 K HA 0.167 4.487 4.320 0.001 0.000 0.270 191 K C -0.129 176.524 176.600 0.089 0.000 1.003 191 K CA -0.120 56.201 56.287 0.056 0.000 0.957 191 K CB 0.691 33.217 32.500 0.043 0.000 0.939 191 K HN 0.661 nan 8.250 nan 0.000 0.482 192 A N 1.755 124.653 122.820 0.130 0.000 3.052 192 A HA 0.360 4.680 4.320 0.001 0.000 0.266 192 A C 0.800 178.511 177.584 0.213 0.000 1.855 192 A CA 0.458 52.649 52.037 0.258 0.000 1.473 192 A CB -1.201 18.013 19.000 0.356 0.000 1.038 192 A HN 0.910 nan 8.150 nan 0.000 0.619 193 A N -0.233 122.682 122.820 0.159 0.000 1.792 193 A HA 0.171 4.492 4.320 0.001 0.000 0.189 193 A C 1.228 178.865 177.584 0.088 0.000 1.926 193 A CA 0.491 52.586 52.037 0.097 0.000 1.493 193 A CB -0.086 18.945 19.000 0.052 0.000 1.554 193 A HN 0.354 nan 8.150 nan 0.000 0.340 194 D N 0.493 120.938 120.400 0.075 0.000 2.378 194 D HA 0.035 4.676 4.640 0.001 0.000 0.222 194 D C 1.311 177.644 176.300 0.055 0.000 0.980 194 D CA 0.883 54.915 54.000 0.052 0.000 0.907 194 D CB 0.152 40.973 40.800 0.034 0.000 0.899 194 D HN 0.508 nan 8.370 nan 0.000 0.527 195 L N -0.635 120.656 121.223 0.113 0.000 2.664 195 L HA 0.108 4.448 4.340 0.001 0.000 0.233 195 L C 2.078 179.163 176.870 0.358 0.000 1.113 195 L CA -0.032 54.857 54.840 0.081 0.000 0.896 195 L CB 0.155 42.148 42.059 -0.109 0.000 1.163 195 L HN -0.157 nan 8.230 nan 0.000 0.497 196 S N 1.027 116.944 115.700 0.361 0.000 2.441 196 S HA -0.206 4.264 4.470 0.001 0.000 0.242 196 S C 1.533 176.280 174.600 0.245 0.000 1.018 196 S CA 2.069 60.428 58.200 0.264 0.000 0.988 196 S CB -0.162 63.064 63.200 0.042 0.000 0.778 196 S HN 0.645 nan 8.310 nan 0.000 0.498 197 D N -0.301 120.204 120.400 0.175 0.000 2.366 197 D HA 0.070 4.710 4.640 0.001 0.000 0.205 197 D C 0.136 176.478 176.300 0.069 0.000 1.022 197 D CA -0.093 53.965 54.000 0.097 0.000 0.868 197 D CB -0.320 40.507 40.800 0.043 0.000 0.953 197 D HN 0.401 nan 8.370 nan 0.000 0.514 198 I N 1.754 122.334 120.570 0.016 0.000 2.308 198 I HA 0.205 4.376 4.170 0.001 0.000 0.293 198 I C 1.556 177.569 176.117 -0.173 0.000 1.078 198 I CA -0.334 60.873 61.300 -0.156 0.000 1.292 198 I CB 1.448 39.225 38.000 -0.371 0.000 1.423 198 I HN -0.076 nan 8.210 nan 0.000 0.493 199 A N 5.389 128.174 122.820 -0.058 0.000 1.972 199 A HA -0.197 4.123 4.320 0.001 0.000 0.219 199 A C 2.077 179.557 177.584 -0.174 0.000 1.169 199 A CA 1.531 53.593 52.037 0.043 0.000 0.635 199 A CB -0.501 18.569 19.000 0.117 0.000 0.810 199 A HN 0.848 nan 8.150 nan 0.000 0.446 200 Q N -0.523 119.088 119.800 -0.315 0.000 2.378 200 Q HA 0.011 4.351 4.340 0.001 0.000 0.205 200 Q C 1.378 177.042 176.000 -0.560 0.000 0.954 200 Q CA 1.304 56.888 55.803 -0.365 0.000 0.901 200 Q CB -0.380 28.209 28.738 -0.248 0.000 0.981 200 Q HN 0.281 nan 8.270 nan 0.000 0.483 201 V N 0.264 119.588 119.914 -0.983 0.000 2.358 201 V HA -0.199 3.922 4.120 0.001 0.000 0.246 201 V C 1.417 176.950 176.094 -0.934 0.000 1.047 201 V CA 1.938 63.455 62.300 -1.305 0.000 1.035 201 V CB -0.612 29.970 31.823 -2.068 0.000 0.658 201 V HN 0.536 nan 8.190 nan 0.000 0.452 202 W N -0.308 120.806 121.300 -0.309 0.000 2.737 202 W HA 0.125 4.785 4.660 0.001 0.000 0.262 202 W C 2.327 178.472 176.519 -0.624 0.000 1.282 202 W CA 0.292 57.468 57.345 -0.282 0.000 1.386 202 W CB -0.029 29.366 29.460 -0.108 0.000 1.099 202 W HN 0.178 nan 8.180 nan 0.000 0.621 203 E N 1.013 120.758 120.200 -0.759 0.000 2.047 203 E HA -0.225 4.125 4.350 0.001 0.000 0.191 203 E C 2.092 178.535 176.600 -0.262 0.000 0.987 203 E CA 1.252 57.171 56.400 -0.802 0.000 0.799 203 E CB -0.192 29.219 29.700 -0.483 0.000 0.752 203 E HN 0.152 nan 8.360 nan 0.000 0.449 204 L N 1.154 122.221 121.223 -0.259 0.000 2.056 204 L HA -0.136 4.204 4.340 0.001 0.000 0.207 204 L C 2.166 178.986 176.870 -0.083 0.000 1.078 204 L CA 1.925 56.618 54.840 -0.244 0.000 0.749 204 L CB -0.364 41.598 42.059 -0.161 0.000 0.901 204 L HN 0.079 nan 8.230 nan 0.000 0.433 205 E N -0.412 119.817 120.200 0.048 0.000 2.047 205 E HA -0.114 4.237 4.350 0.001 0.000 0.191 205 E C 2.139 178.870 176.600 0.219 0.000 0.987 205 E CA 1.511 58.043 56.400 0.220 0.000 0.799 205 E CB -0.830 29.030 29.700 0.267 0.000 0.752 205 E HN 0.467 nan 8.360 nan 0.000 0.449 206 G N -0.634 108.273 108.800 0.177 0.000 2.422 206 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 206 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 206 G C 1.575 176.597 174.900 0.203 0.000 1.146 206 G CA 1.010 46.255 45.100 0.243 0.000 0.769 206 G HN 0.444 nan 8.290 nan 0.000 0.547 207 Y N 0.234 120.455 120.300 -0.131 0.000 2.145 207 Y HA -0.154 4.397 4.550 0.001 0.000 0.286 207 Y C 2.595 178.346 175.900 -0.249 0.000 1.145 207 Y CA 1.542 59.331 58.100 -0.518 0.000 1.148 207 Y CB -0.241 37.767 38.460 -0.754 0.000 0.981 207 Y HN 0.206 nan 8.280 nan 0.000 0.507 208 Y N 0.192 120.508 120.300 0.026 0.000 2.181 208 Y HA -0.222 4.329 4.550 0.000 0.000 0.288 208 Y C 2.450 178.245 175.900 -0.175 0.000 1.146 208 Y CA 1.466 59.544 58.100 -0.036 0.000 1.164 208 Y CB -0.866 37.724 38.460 0.217 0.000 0.982 208 Y HN 0.163 nan 8.280 nan 0.000 0.515 209 I N -0.654 120.012 120.570 0.159 0.000 2.226 209 I HA -0.303 3.868 4.170 0.001 0.000 0.245 209 I C 2.541 178.569 176.117 -0.149 0.000 1.100 209 I CA 1.172 62.505 61.300 0.053 0.000 1.374 209 I CB -0.624 37.486 38.000 0.183 0.000 1.057 209 I HN 0.135 nan 8.210 nan 0.000 0.413 210 A N 0.182 122.942 122.820 -0.099 0.000 1.933 210 A HA -0.214 4.107 4.320 0.001 0.000 0.218 210 A C 2.292 179.734 177.584 -0.237 0.000 1.175 210 A CA 1.294 53.274 52.037 -0.096 0.000 0.628 210 A CB -0.421 18.596 19.000 0.029 0.000 0.814 210 A HN 0.383 nan 8.150 nan 0.000 0.444 211 Q N -0.431 119.141 119.800 -0.379 0.000 2.084 211 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 211 Q C 2.444 178.159 176.000 -0.475 0.000 0.978 211 Q CA 1.688 57.248 55.803 -0.405 0.000 0.844 211 Q CB -0.720 27.766 28.738 -0.420 0.000 0.898 211 Q HN 0.666 nan 8.270 nan 0.000 0.426 212 A N 0.929 123.326 122.820 -0.704 0.000 1.898 212 A HA -0.111 4.209 4.320 0.001 0.000 0.216 212 A C 2.266 179.203 177.584 -1.079 0.000 1.181 212 A CA 0.974 52.382 52.037 -1.049 0.000 0.620 212 A CB -0.663 17.338 19.000 -1.664 0.000 0.819 212 A HN 0.296 nan 8.150 nan 0.000 0.442 213 L N -0.784 120.097 121.223 -0.570 0.000 2.046 213 L HA -0.191 4.150 4.340 0.001 0.000 0.208 213 L C 3.108 179.885 176.870 -0.155 0.000 1.077 213 L CA 1.037 55.731 54.840 -0.242 0.000 0.747 213 L CB -0.746 41.312 42.059 -0.001 0.000 0.896 213 L HN 0.442 nan 8.230 nan 0.000 0.432 214 A N -0.275 122.449 122.820 -0.160 0.000 1.908 214 A HA -0.241 4.080 4.320 0.001 0.000 0.218 214 A C 2.289 179.814 177.584 -0.098 0.000 1.181 214 A CA 1.489 53.480 52.037 -0.076 0.000 0.627 214 A CB -0.418 18.535 19.000 -0.079 0.000 0.818 214 A HN 0.437 nan 8.150 nan 0.000 0.445 215 Q N -0.990 118.669 119.800 -0.235 0.000 2.061 215 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 215 Q C 2.014 177.993 176.000 -0.035 0.000 0.984 215 Q CA 1.796 57.490 55.803 -0.182 0.000 0.846 215 Q CB -0.691 27.870 28.738 -0.295 0.000 0.902 215 Q HN 0.832 nan 8.270 nan 0.000 0.421 216 Y N 0.534 120.829 120.300 -0.008 0.000 2.224 216 Y HA -0.101 4.449 4.550 0.001 0.000 0.289 216 Y C 2.336 178.259 175.900 0.038 0.000 1.146 216 Y CA 0.150 58.258 58.100 0.014 0.000 1.182 216 Y CB -0.872 37.595 38.460 0.012 0.000 0.983 216 Y HN 0.041 nan 8.280 nan 0.000 0.524 217 I N -0.606 120.078 120.570 0.190 0.000 2.252 217 I HA -0.282 3.888 4.170 0.001 0.000 0.245 217 I C 2.105 178.287 176.117 0.108 0.000 1.102 217 I CA 1.270 62.666 61.300 0.161 0.000 1.385 217 I CB -0.483 37.619 38.000 0.170 0.000 1.064 217 I HN 0.136 nan 8.210 nan 0.000 0.414 218 L N -0.016 121.264 121.223 0.094 0.000 2.217 218 L HA -0.140 4.200 4.340 0.001 0.000 0.211 218 L C 2.271 179.191 176.870 0.082 0.000 1.107 218 L CA 1.223 56.118 54.840 0.092 0.000 0.783 218 L CB -0.211 41.894 42.059 0.077 0.000 0.919 218 L HN 0.242 nan 8.230 nan 0.000 0.442 219 I N -1.451 119.172 120.570 0.088 0.000 2.685 219 I HA -0.144 4.026 4.170 0.001 0.000 0.251 219 I C 2.049 178.208 176.117 0.070 0.000 1.102 219 I CA 0.784 62.132 61.300 0.080 0.000 1.442 219 I CB 0.152 38.208 38.000 0.093 0.000 1.194 219 I HN 0.081 nan 8.210 nan 0.000 0.448 220 L N 0.308 121.581 121.223 0.085 0.000 2.316 220 L HA 0.290 4.630 4.340 0.001 0.000 0.207 220 L C 1.076 177.974 176.870 0.046 0.000 1.070 220 L CA 0.435 55.310 54.840 0.058 0.000 0.820 220 L CB 0.060 42.151 42.059 0.054 0.000 0.992 220 L HN 0.288 nan 8.230 nan 0.000 0.466 221 A N 0.729 123.588 122.820 0.065 0.000 2.519 221 A HA -0.127 4.193 4.320 0.001 0.000 0.297 221 A C -2.097 175.520 177.584 0.054 0.000 1.472 221 A CA -0.190 51.869 52.037 0.037 0.000 0.739 221 A CB -2.300 16.671 19.000 -0.047 0.000 1.096 221 A HN 0.237 nan 8.150 nan 0.000 0.414 222 P HA 0.239 nan 4.420 nan 0.000 0.272 222 P C 0.641 178.063 177.300 0.202 0.000 1.230 222 P CA -0.173 62.990 63.100 0.104 0.000 0.788 222 P CB 0.555 32.293 31.700 0.063 0.000 0.949 223 K N 0.094 120.590 120.400 0.159 0.000 2.426 223 K HA 0.054 4.374 4.320 0.001 0.000 0.193 223 K C 0.490 177.273 176.600 0.303 0.000 1.028 223 K CA 0.620 57.036 56.287 0.215 0.000 1.047 223 K CB 0.072 32.641 32.500 0.116 0.000 0.821 223 K HN 0.257 nan 8.250 nan 0.000 0.513 224 K N 0.947 121.432 120.400 0.142 0.000 2.557 224 K HA 0.349 4.669 4.320 0.001 0.000 0.257 224 K C -1.905 174.573 176.600 -0.204 0.000 0.933 224 K CA -0.256 56.004 56.287 -0.044 0.000 0.820 224 K CB 1.227 33.758 32.500 0.052 0.000 1.330 224 K HN -0.106 nan 8.250 nan 0.000 0.432 225 I N 5.566 125.891 120.570 -0.409 0.000 2.389 225 I HA 0.452 4.622 4.170 0.001 0.000 0.288 225 I C -0.599 175.447 176.117 -0.118 0.000 0.999 225 I CA -0.910 60.236 61.300 -0.257 0.000 1.129 225 I CB 1.424 39.232 38.000 -0.320 0.000 1.288 225 I HN 0.468 nan 8.210 nan 0.000 0.444 226 I N 7.133 127.653 120.570 -0.083 0.000 2.362 226 I HA 0.364 4.534 4.170 0.001 0.000 0.289 226 I C -0.488 175.464 176.117 -0.275 0.000 0.994 226 I CA -0.269 60.983 61.300 -0.081 0.000 1.158 226 I CB 1.392 39.408 38.000 0.027 0.000 1.315 226 I HN 0.302 nan 8.210 nan 0.000 0.451 227 L N 6.343 127.499 121.223 -0.112 0.000 2.298 227 L HA 0.756 5.096 4.340 0.001 0.000 0.284 227 L C 0.470 177.254 176.870 -0.143 0.000 1.013 227 L CA -0.306 54.429 54.840 -0.176 0.000 0.824 227 L CB 1.246 43.240 42.059 -0.108 0.000 1.221 227 L HN 0.740 nan 8.230 nan 0.000 0.418 228 G N 1.056 109.680 108.800 -0.293 0.000 3.211 228 G HA2 0.832 4.792 3.960 0.001 0.000 0.262 228 G HA3 0.832 4.792 3.960 0.001 0.000 0.262 228 G C -0.365 174.525 174.900 -0.017 0.000 1.352 228 G CA -0.493 44.570 45.100 -0.062 0.000 1.004 228 G HN 0.889 nan 8.290 nan 0.000 0.559 229 G N -2.478 106.355 108.800 0.055 0.000 2.662 229 G HA2 0.386 4.346 3.960 0.001 0.000 0.686 229 G HA3 0.386 4.346 3.960 0.001 0.000 0.686 229 G C 1.032 175.938 174.900 0.011 0.000 1.271 229 G CA 0.237 45.355 45.100 0.030 0.000 0.816 229 G HN 1.778 nan 8.290 nan 0.000 0.608 230 G N -0.931 107.872 108.800 0.005 0.000 2.440 230 G HA2 0.030 3.991 3.960 0.001 0.000 0.218 230 G HA3 0.030 3.991 3.960 0.001 0.000 0.218 230 G C 1.963 176.860 174.900 -0.005 0.000 1.154 230 G CA 2.397 47.497 45.100 0.001 0.000 0.767 230 G HN 1.467 nan 8.290 nan 0.000 0.552 231 V N 1.238 121.154 119.914 0.002 0.000 2.392 231 V HA -0.159 3.962 4.120 0.001 0.000 0.249 231 V C 2.738 178.800 176.094 -0.053 0.000 1.059 231 V CA 1.587 63.898 62.300 0.018 0.000 1.051 231 V CB -0.309 31.548 31.823 0.056 0.000 0.658 231 V HN 0.300 nan 8.190 nan 0.000 0.455 232 M N -0.641 118.920 119.600 -0.066 0.000 2.686 232 M HA -0.016 4.464 4.480 0.001 0.000 0.246 232 M C 1.945 178.225 176.300 -0.033 0.000 1.096 232 M CA 0.825 56.062 55.300 -0.104 0.000 1.076 232 M CB -0.916 31.622 32.600 -0.104 0.000 1.504 232 M HN 0.383 nan 8.290 nan 0.000 0.524 233 Q N 0.303 120.074 119.800 -0.048 0.000 2.291 233 Q HA -0.039 4.302 4.340 0.001 0.000 0.205 233 Q C 0.475 176.400 176.000 -0.124 0.000 0.970 233 Q CA 0.740 56.514 55.803 -0.048 0.000 0.876 233 Q CB -0.055 28.657 28.738 -0.043 0.000 0.935 233 Q HN 0.506 nan 8.270 nan 0.000 0.455 234 Q N 1.272 120.920 119.800 -0.252 0.000 2.815 234 Q HA 0.053 4.394 4.340 0.001 0.000 0.235 234 Q C 0.617 176.452 176.000 -0.276 0.000 1.354 234 Q CA 0.173 55.702 55.803 -0.456 0.000 0.953 234 Q CB 0.061 28.166 28.738 -1.055 0.000 1.613 234 Q HN 0.241 nan 8.270 nan 0.000 0.572 235 K N 0.804 121.144 120.400 -0.101 0.000 2.362 235 K HA -0.233 4.088 4.320 0.001 0.000 0.202 235 K C 1.353 178.004 176.600 0.085 0.000 1.045 235 K CA 1.169 57.511 56.287 0.092 0.000 0.936 235 K CB 0.268 32.807 32.500 0.065 0.000 0.747 235 K HN 0.391 nan 8.250 nan 0.000 0.467 236 Q N 0.273 120.040 119.800 -0.054 0.000 2.226 236 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 236 Q C 2.126 178.208 176.000 0.137 0.000 0.975 236 Q CA 1.434 57.241 55.803 0.006 0.000 0.866 236 Q CB -0.609 28.131 28.738 0.004 0.000 0.915 236 Q HN 0.358 nan 8.270 nan 0.000 0.440 237 V N -2.299 117.671 119.914 0.093 0.000 2.469 237 V HA -0.240 3.880 4.120 0.001 0.000 0.251 237 V C 1.768 177.877 176.094 0.025 0.000 1.064 237 V CA 1.402 63.807 62.300 0.175 0.000 1.066 237 V CB -0.851 30.987 31.823 0.024 0.000 0.667 237 V HN 0.131 nan 8.190 nan 0.000 0.461 238 F N 2.697 122.566 119.950 -0.135 0.000 2.095 238 F HA -0.185 4.342 4.527 0.000 0.000 0.298 238 F C 3.063 178.416 175.800 -0.745 0.000 1.104 238 F CA 2.602 60.315 58.000 -0.479 0.000 1.232 238 F CB -0.956 37.780 39.000 -0.440 0.000 0.987 238 F HN 0.395 nan 8.300 nan 0.000 0.475 239 S N -0.695 114.880 115.700 -0.208 0.000 2.370 239 S HA -0.277 4.194 4.470 0.001 0.000 0.226 239 S C 1.943 176.431 174.600 -0.187 0.000 1.033 239 S CA 1.444 59.533 58.200 -0.185 0.000 1.011 239 S CB -1.336 61.733 63.200 -0.217 0.000 0.852 239 S HN 0.402 nan 8.310 nan 0.000 0.457 240 Y N 1.830 122.128 120.300 -0.003 0.000 2.145 240 Y HA 0.065 4.615 4.550 0.000 0.000 0.286 240 Y C 2.415 178.391 175.900 0.127 0.000 1.145 240 Y CA 0.859 58.994 58.100 0.057 0.000 1.148 240 Y CB -0.715 37.869 38.460 0.207 0.000 0.981 240 Y HN 0.224 nan 8.280 nan 0.000 0.507 241 I N -1.162 119.534 120.570 0.209 0.000 2.163 241 I HA -0.371 3.799 4.170 0.001 0.000 0.243 241 I C 1.942 178.200 176.117 0.235 0.000 1.085 241 I CA 1.425 62.828 61.300 0.172 0.000 1.347 241 I CB -0.579 37.424 38.000 0.006 0.000 1.044 241 I HN 0.169 nan 8.210 nan 0.000 0.408 242 Y N 0.936 121.343 120.300 0.179 0.000 2.256 242 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 242 Y C 2.659 178.602 175.900 0.072 0.000 1.155 242 Y CA 0.964 59.140 58.100 0.127 0.000 1.203 242 Y CB -1.151 37.368 38.460 0.099 0.000 0.980 242 Y HN 0.305 nan 8.280 nan 0.000 0.530 243 Q N -1.768 118.121 119.800 0.148 0.000 2.083 243 Q HA -0.167 4.173 4.340 0.001 0.000 0.198 243 Q C 1.835 177.835 176.000 -0.000 0.000 0.969 243 Q CA 1.431 57.223 55.803 -0.019 0.000 0.838 243 Q CB -0.257 28.339 28.738 -0.237 0.000 0.900 243 Q HN 0.472 nan 8.270 nan 0.000 0.436 244 Y N -0.624 119.776 120.300 0.166 0.000 2.314 244 Y HA -0.124 4.426 4.550 0.000 0.000 0.294 244 Y C 2.208 178.161 175.900 0.089 0.000 1.119 244 Y CA 0.299 58.479 58.100 0.132 0.000 1.179 244 Y CB -0.374 38.165 38.460 0.132 0.000 1.025 244 Y HN -0.112 nan 8.280 nan 0.000 0.541 245 V N 1.129 121.199 119.914 0.260 0.000 2.255 245 V HA -0.261 3.859 4.120 0.001 0.000 0.247 245 V C -0.406 175.778 176.094 0.151 0.000 1.051 245 V CA 2.339 64.747 62.300 0.179 0.000 1.018 245 V CB -1.746 30.198 31.823 0.203 0.000 0.641 245 V HN 0.270 nan 8.190 nan 0.000 0.445 246 P HA -0.133 nan 4.420 nan 0.000 0.218 246 P C 1.586 178.951 177.300 0.109 0.000 1.149 246 P CA 1.353 64.522 63.100 0.116 0.000 0.817 246 P CB -0.045 31.714 31.700 0.098 0.000 0.785 247 K N -0.556 119.920 120.400 0.128 0.000 2.026 247 K HA -0.094 4.226 4.320 0.001 0.000 0.208 247 K C 2.063 178.729 176.600 0.110 0.000 1.048 247 K CA 1.281 57.645 56.287 0.129 0.000 0.929 247 K CB -0.633 31.978 32.500 0.185 0.000 0.713 247 K HN 0.154 nan 8.250 nan 0.000 0.439 248 I N 0.640 121.273 120.570 0.105 0.000 2.226 248 I HA -0.272 3.899 4.170 0.001 0.000 0.245 248 I C 2.344 178.488 176.117 0.045 0.000 1.100 248 I CA 1.330 62.660 61.300 0.049 0.000 1.374 248 I CB -0.080 37.919 38.000 -0.002 0.000 1.057 248 I HN 0.186 nan 8.210 nan 0.000 0.413 249 M N -0.554 119.090 119.600 0.073 0.000 2.476 249 M HA 0.007 4.488 4.480 0.001 0.000 0.262 249 M C 0.471 176.841 176.300 0.117 0.000 1.111 249 M CA 0.274 55.631 55.300 0.096 0.000 1.127 249 M CB -0.008 32.665 32.600 0.122 0.000 1.376 249 M HN 0.198 nan 8.290 nan 0.000 0.465 250 N N 1.462 120.221 118.700 0.097 0.000 2.725 250 N HA -0.189 4.552 4.740 0.001 0.000 0.251 250 N C -0.328 175.247 175.510 0.109 0.000 1.031 250 N CA 0.974 54.078 53.050 0.089 0.000 0.720 250 N CB -1.102 37.427 38.487 0.069 0.000 0.930 250 N HN 0.378 nan 8.380 nan 0.000 0.543 251 S N -2.777 112.985 115.700 0.104 0.000 3.380 251 S HA -0.300 4.170 4.470 0.001 0.000 0.300 251 S C 0.773 175.436 174.600 0.105 0.000 1.255 251 S CA 0.925 59.174 58.200 0.081 0.000 0.963 251 S CB -1.956 61.273 63.200 0.049 0.000 1.106 251 S HN 0.646 nan 8.310 nan 0.000 0.629 252 Y N 1.140 121.459 120.300 0.032 0.000 2.224 252 Y HA 0.237 4.787 4.550 0.001 0.000 0.289 252 Y C 0.698 176.628 175.900 0.050 0.000 1.146 252 Y CA 1.375 59.495 58.100 0.034 0.000 1.182 252 Y CB 0.189 38.671 38.460 0.036 0.000 0.983 252 Y HN 0.463 nan 8.280 nan 0.000 0.524 253 L N 1.426 122.632 121.223 -0.027 0.000 2.319 253 L HA 0.227 4.567 4.340 0.001 0.000 0.281 253 L C -1.056 175.836 176.870 0.037 0.000 1.005 253 L CA -0.793 54.045 54.840 -0.003 0.000 0.828 253 L CB 1.380 43.560 42.059 0.202 0.000 1.227 253 L HN -0.094 nan 8.230 nan 0.000 0.415 254 D N 3.826 124.085 120.400 -0.234 0.000 2.468 254 D HA 0.401 5.041 4.640 0.001 0.000 0.218 254 D C -1.276 174.589 176.300 -0.725 0.000 1.155 254 D CA 0.260 54.051 54.000 -0.349 0.000 0.924 254 D CB 0.062 40.656 40.800 -0.344 0.000 1.029 254 D HN 0.075 nan 8.370 nan 0.000 0.515 255 F N 0.875 120.771 119.950 -0.090 0.000 2.581 255 F HA 0.157 4.684 4.527 0.000 0.000 0.311 255 F C 1.627 177.359 175.800 -0.113 0.000 1.113 255 F CA -0.907 57.028 58.000 -0.108 0.000 0.935 255 F CB 1.746 40.658 39.000 -0.146 0.000 1.232 255 F HN 0.171 nan 8.300 nan 0.000 0.445 256 S N 0.092 115.822 115.700 0.050 0.000 2.400 256 S HA -0.205 4.265 4.470 0.001 0.000 0.232 256 S C 1.445 176.028 174.600 -0.029 0.000 1.025 256 S CA 1.696 59.896 58.200 0.001 0.000 0.993 256 S CB -0.327 62.870 63.200 -0.005 0.000 0.808 256 S HN 0.732 nan 8.310 nan 0.000 0.478 257 E N 1.494 121.642 120.200 -0.086 0.000 2.160 257 E HA -0.003 4.348 4.350 0.001 0.000 0.195 257 E C 1.687 178.129 176.600 -0.264 0.000 0.991 257 E CA 1.197 57.428 56.400 -0.282 0.000 0.810 257 E CB -0.388 28.861 29.700 -0.752 0.000 0.742 257 E HN 0.610 nan 8.360 nan 0.000 0.466 258 L N -0.501 120.635 121.223 -0.144 0.000 2.607 258 L HA 0.187 4.527 4.340 0.001 0.000 0.228 258 L C 1.357 178.250 176.870 0.039 0.000 1.123 258 L CA 0.221 55.044 54.840 -0.029 0.000 0.890 258 L CB 0.047 42.117 42.059 0.017 0.000 1.103 258 L HN 0.143 nan 8.230 nan 0.000 0.468 259 S N -2.143 113.567 115.700 0.016 0.000 3.669 259 S HA 0.129 4.600 4.470 0.001 0.000 0.171 259 S C 1.033 175.633 174.600 -0.000 0.000 0.855 259 S CA -0.238 57.974 58.200 0.020 0.000 1.037 259 S CB -0.060 63.148 63.200 0.012 0.000 1.477 259 S HN 0.034 nan 8.310 nan 0.000 0.854 260 D N 2.359 122.751 120.400 -0.013 0.000 2.144 260 D HA 0.005 4.645 4.640 0.001 0.000 0.200 260 D C 0.125 176.399 176.300 -0.043 0.000 0.978 260 D CA 1.188 55.173 54.000 -0.025 0.000 0.833 260 D CB -0.342 40.444 40.800 -0.023 0.000 0.961 260 D HN 0.426 nan 8.370 nan 0.000 0.470 261 D N 0.173 120.549 120.400 -0.039 0.000 2.525 261 D HA 0.118 4.758 4.640 0.001 0.000 0.229 261 D C 1.687 177.957 176.300 -0.050 0.000 1.202 261 D CA -0.235 53.736 54.000 -0.048 0.000 0.828 261 D CB 0.271 41.057 40.800 -0.023 0.000 1.008 261 D HN 0.201 nan 8.370 nan 0.000 0.493 262 I N 1.031 121.560 120.570 -0.068 0.000 2.335 262 I HA -0.290 3.880 4.170 0.001 0.000 0.251 262 I C 2.055 178.018 176.117 -0.258 0.000 1.129 262 I CA 1.176 62.458 61.300 -0.030 0.000 1.402 262 I CB 0.208 38.233 38.000 0.042 0.000 1.069 262 I HN -0.024 nan 8.210 nan 0.000 0.424 263 S N -0.644 114.702 115.700 -0.589 0.000 2.474 263 S HA -0.135 4.336 4.470 0.001 0.000 0.235 263 S C 1.375 175.795 174.600 -0.300 0.000 0.997 263 S CA 1.086 58.741 58.200 -0.909 0.000 0.949 263 S CB -0.312 62.452 63.200 -0.728 0.000 0.766 263 S HN 0.476 nan 8.310 nan 0.000 0.517 264 D N -0.571 119.752 120.400 -0.128 0.000 2.349 264 D HA 0.165 4.805 4.640 0.001 0.000 0.214 264 D C 0.899 177.256 176.300 0.095 0.000 1.063 264 D CA 0.207 54.198 54.000 -0.014 0.000 0.847 264 D CB 0.066 40.863 40.800 -0.005 0.000 0.933 264 D HN 0.566 nan 8.370 nan 0.000 0.513 265 Y N 0.685 120.976 120.300 -0.015 0.000 2.464 265 Y HA 0.304 4.854 4.550 0.000 0.000 0.288 265 Y C 0.362 176.327 175.900 0.109 0.000 1.133 265 Y CA 0.219 58.344 58.100 0.043 0.000 1.223 265 Y CB 0.509 38.993 38.460 0.041 0.000 1.187 265 Y HN -0.287 nan 8.280 nan 0.000 0.539 266 I N 3.074 123.703 120.570 0.098 0.000 2.330 266 I HA 0.378 4.549 4.170 0.001 0.000 0.286 266 I C -0.998 175.321 176.117 0.337 0.000 1.025 266 I CA -0.774 60.625 61.300 0.165 0.000 1.197 266 I CB 1.098 39.309 38.000 0.352 0.000 1.358 266 I HN -0.069 nan 8.210 nan 0.000 0.467 267 V N 4.597 124.637 119.914 0.210 0.000 3.078 267 V HA 0.729 4.849 4.120 0.001 0.000 0.311 267 V C -2.790 173.373 176.094 0.116 0.000 1.138 267 V CA -2.384 59.951 62.300 0.059 0.000 1.007 267 V CB 1.877 33.700 31.823 0.001 0.000 1.045 267 V HN 0.351 nan 8.190 nan 0.000 0.432 268 P HA 0.354 nan 4.420 nan 0.000 0.274 268 P C -2.832 174.517 177.300 0.082 0.000 1.237 268 P CA -1.563 61.602 63.100 0.108 0.000 0.793 268 P CB -0.233 31.461 31.700 -0.010 0.000 0.977 269 P HA 0.150 nan 4.420 nan 0.000 0.268 269 P C 0.913 178.275 177.300 0.104 0.000 1.205 269 P CA 0.005 63.203 63.100 0.162 0.000 0.771 269 P CB 0.605 32.470 31.700 0.275 0.000 0.858 270 R N 2.845 123.401 120.500 0.094 0.000 2.115 270 R HA -0.030 4.311 4.340 0.001 0.000 0.230 270 R C 1.637 177.977 176.300 0.065 0.000 1.111 270 R CA 1.170 57.309 56.100 0.065 0.000 0.976 270 R CB -0.511 29.827 30.300 0.063 0.000 0.870 270 R HN 0.440 nan 8.270 nan 0.000 0.445 271 L N 0.516 121.792 121.223 0.087 0.000 2.610 271 L HA 0.163 4.503 4.340 0.001 0.000 0.232 271 L C 1.378 178.284 176.870 0.060 0.000 1.149 271 L CA 0.263 55.144 54.840 0.068 0.000 0.872 271 L CB -0.604 41.502 42.059 0.079 0.000 0.992 271 L HN 0.546 nan 8.230 nan 0.000 0.447 272 G N 1.060 109.905 108.800 0.075 0.000 2.574 272 G HA2 -0.419 3.541 3.960 0.001 0.000 0.286 272 G HA3 -0.419 3.541 3.960 0.001 0.000 0.286 272 G C 0.790 175.739 174.900 0.082 0.000 1.212 272 G CA 0.468 45.609 45.100 0.069 0.000 0.979 272 G HN 0.438 nan 8.290 nan 0.000 0.557 273 S N 0.495 116.228 115.700 0.054 0.000 2.660 273 S HA 0.101 4.572 4.470 0.001 0.000 0.223 273 S C 1.303 175.916 174.600 0.022 0.000 0.963 273 S CA 1.245 59.473 58.200 0.047 0.000 0.932 273 S CB 0.002 63.217 63.200 0.026 0.000 0.775 273 S HN 0.567 nan 8.310 nan 0.000 0.531 274 N N 1.080 119.791 118.700 0.018 0.000 2.230 274 N HA 0.369 5.109 4.740 0.001 0.000 0.202 274 N C 1.559 177.061 175.510 -0.012 0.000 1.119 274 N CA 0.664 53.711 53.050 -0.005 0.000 0.851 274 N CB 0.297 38.779 38.487 -0.008 0.000 0.990 274 N HN 0.510 nan 8.380 nan 0.000 0.497 275 A N 0.926 123.742 122.820 -0.007 0.000 1.892 275 A HA -0.103 4.217 4.320 0.001 0.000 0.218 275 A C 2.282 179.791 177.584 -0.125 0.000 1.188 275 A CA 2.166 54.171 52.037 -0.052 0.000 0.631 275 A CB -1.142 17.799 19.000 -0.098 0.000 0.822 275 A HN 0.315 nan 8.150 nan 0.000 0.447 276 G N -0.420 108.279 108.800 -0.169 0.000 2.433 276 G HA2 -0.165 3.795 3.960 0.001 0.000 0.216 276 G HA3 -0.165 3.795 3.960 0.001 0.000 0.216 276 G C 1.502 176.337 174.900 -0.108 0.000 1.186 276 G CA 1.207 46.201 45.100 -0.178 0.000 0.779 276 G HN 0.478 nan 8.290 nan 0.000 0.543 277 I N 0.879 121.403 120.570 -0.076 0.000 2.315 277 I HA -0.011 4.159 4.170 0.001 0.000 0.248 277 I C 2.544 178.648 176.117 -0.021 0.000 1.117 277 I CA 0.689 61.959 61.300 -0.050 0.000 1.404 277 I CB -0.123 37.851 38.000 -0.044 0.000 1.071 277 I HN 0.202 nan 8.210 nan 0.000 0.419 278 I N 0.169 120.732 120.570 -0.012 0.000 2.226 278 I HA -0.206 3.964 4.170 0.001 0.000 0.245 278 I C 2.479 178.644 176.117 0.080 0.000 1.100 278 I CA 1.406 62.721 61.300 0.026 0.000 1.374 278 I CB -1.076 36.947 38.000 0.037 0.000 1.057 278 I HN 0.347 nan 8.210 nan 0.000 0.413 279 G N 0.469 109.292 108.800 0.039 0.000 2.448 279 G HA2 -0.276 3.684 3.960 0.001 0.000 0.219 279 G HA3 -0.276 3.684 3.960 0.001 0.000 0.219 279 G C 1.737 176.639 174.900 0.003 0.000 1.127 279 G CA 1.395 46.509 45.100 0.023 0.000 0.766 279 G HN 0.473 nan 8.290 nan 0.000 0.552 280 T N -0.371 114.170 114.554 -0.020 0.000 2.915 280 T HA 0.045 4.396 4.350 0.001 0.000 0.269 280 T C 2.374 177.083 174.700 0.014 0.000 1.071 280 T CA 0.884 62.970 62.100 -0.025 0.000 1.132 280 T CB -0.237 68.611 68.868 -0.034 0.000 0.878 280 T HN 0.218 nan 8.240 nan 0.000 0.479 281 L N 0.670 121.916 121.223 0.037 0.000 2.093 281 L HA -0.003 4.337 4.340 0.001 0.000 0.208 281 L C 2.927 179.860 176.870 0.105 0.000 1.085 281 L CA 0.618 55.490 54.840 0.052 0.000 0.755 281 L CB -0.643 41.438 42.059 0.036 0.000 0.904 281 L HN 0.167 nan 8.230 nan 0.000 0.435 282 V N 0.232 120.227 119.914 0.134 0.000 2.295 282 V HA -0.292 3.828 4.120 0.001 0.000 0.246 282 V C 2.437 178.599 176.094 0.113 0.000 1.049 282 V CA 1.683 64.076 62.300 0.156 0.000 1.024 282 V CB -0.442 31.453 31.823 0.120 0.000 0.648 282 V HN 0.337 nan 8.190 nan 0.000 0.447 283 L N 0.105 121.361 121.223 0.055 0.000 2.079 283 L HA -0.211 4.129 4.340 0.001 0.000 0.210 283 L C 2.735 179.629 176.870 0.039 0.000 1.081 283 L CA 1.626 56.483 54.840 0.027 0.000 0.752 283 L CB -0.814 41.236 42.059 -0.016 0.000 0.896 283 L HN 0.377 nan 8.230 nan 0.000 0.433 284 A N -0.547 122.301 122.820 0.047 0.000 1.858 284 A HA -0.312 4.008 4.320 0.001 0.000 0.216 284 A C 2.152 179.785 177.584 0.081 0.000 1.190 284 A CA 2.057 54.119 52.037 0.041 0.000 0.617 284 A CB -0.877 18.134 19.000 0.017 0.000 0.827 284 A HN 0.504 nan 8.150 nan 0.000 0.443 285 H N -0.175 118.901 119.070 0.011 0.000 2.352 285 H HA -0.123 4.434 4.556 0.000 0.000 0.299 285 H C 2.140 177.479 175.328 0.018 0.000 1.097 285 H CA 2.262 58.321 56.048 0.019 0.000 1.311 285 H CB -0.276 29.510 29.762 0.039 0.000 1.377 285 H HN 0.613 nan 8.280 nan 0.000 0.504 286 Q N -0.516 119.255 119.800 -0.048 0.000 2.084 286 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 286 Q C 2.547 178.502 176.000 -0.076 0.000 0.978 286 Q CA 1.302 57.045 55.803 -0.100 0.000 0.844 286 Q CB -0.165 28.560 28.738 -0.022 0.000 0.898 286 Q HN 0.597 nan 8.270 nan 0.000 0.426 287 A N 0.727 123.532 122.820 -0.025 0.000 1.933 287 A HA -0.175 4.145 4.320 0.001 0.000 0.218 287 A C 2.030 179.598 177.584 -0.026 0.000 1.175 287 A CA 1.083 53.116 52.037 -0.008 0.000 0.628 287 A CB -0.549 18.462 19.000 0.020 0.000 0.814 287 A HN 0.337 nan 8.150 nan 0.000 0.444 288 L N -0.239 120.962 121.223 -0.037 0.000 2.017 288 L HA -0.190 4.150 4.340 0.001 0.000 0.208 288 L C 2.495 179.324 176.870 -0.069 0.000 1.073 288 L CA 2.282 57.102 54.840 -0.033 0.000 0.745 288 L CB -0.671 41.394 42.059 0.010 0.000 0.894 288 L HN 0.493 nan 8.230 nan 0.000 0.432 289 Q N -0.975 118.734 119.800 -0.152 0.000 2.124 289 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 289 Q C 2.188 178.139 176.000 -0.082 0.000 0.977 289 Q CA 1.554 57.268 55.803 -0.148 0.000 0.850 289 Q CB -0.301 28.289 28.738 -0.247 0.000 0.901 289 Q HN 0.690 nan 8.270 nan 0.000 0.429 290 A N 0.622 123.401 122.820 -0.068 0.000 1.968 290 A HA -0.153 4.168 4.320 0.001 0.000 0.217 290 A C 1.937 179.505 177.584 -0.028 0.000 1.169 290 A CA 0.972 52.984 52.037 -0.041 0.000 0.638 290 A CB -0.148 18.833 19.000 -0.031 0.000 0.812 290 A HN 0.175 nan 8.150 nan 0.000 0.446 291 E N 0.012 120.198 120.200 -0.024 0.000 2.158 291 E HA 0.011 4.362 4.350 0.001 0.000 0.191 291 E C 2.082 178.674 176.600 -0.013 0.000 0.982 291 E CA 0.908 57.300 56.400 -0.013 0.000 0.823 291 E CB -0.152 29.544 29.700 -0.007 0.000 0.766 291 E HN 0.486 nan 8.360 nan 0.000 0.468 292 A N 0.400 123.208 122.820 -0.019 0.000 2.172 292 A HA 0.070 4.390 4.320 0.001 0.000 0.216 292 A C 1.778 179.353 177.584 -0.014 0.000 1.154 292 A CA 1.291 53.320 52.037 -0.014 0.000 0.701 292 A CB -0.077 18.914 19.000 -0.015 0.000 0.789 292 A HN 0.168 nan 8.150 nan 0.000 0.465 293 A N -0.778 122.031 122.820 -0.019 0.000 2.637 293 A HA 0.573 4.893 4.320 0.001 0.000 0.293 293 A C 0.838 178.413 177.584 -0.015 0.000 1.216 293 A CA -0.011 52.016 52.037 -0.017 0.000 0.956 293 A CB -0.191 18.796 19.000 -0.021 0.000 1.174 293 A HN 0.230 nan 8.150 nan 0.000 0.525 294 S N 0.000 115.692 115.700 -0.013 0.000 2.498 294 S HA 0.000 4.470 4.470 0.001 0.000 0.327 294 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 294 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 294 S HN 0.000 nan 8.310 nan 0.000 0.517