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 1pip_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.171 176.117 0.090 0.000 1.063 1 I CA 0.000 61.355 61.300 0.092 0.000 1.566 1 I CB 0.000 38.075 38.000 0.125 0.000 1.214 2 P HA 0.376 nan 4.420 nan 0.000 0.275 2 P C 0.008 177.369 177.300 0.102 0.000 1.266 2 P CA -0.151 62.981 63.100 0.054 0.000 0.793 2 P CB 1.178 32.872 31.700 -0.011 0.000 1.074 3 E N -1.041 119.184 120.200 0.042 0.000 2.152 3 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 3 E C -0.159 176.283 176.600 -0.263 0.000 0.983 3 E CA 1.018 57.387 56.400 -0.052 0.000 0.818 3 E CB -0.068 29.592 29.700 -0.067 0.000 0.758 3 E HN 0.442 nan 8.360 nan 0.000 0.467 4 Y N -0.523 119.680 120.300 -0.162 0.000 2.425 4 Y HA 0.404 4.954 4.550 -0.001 0.000 0.344 4 Y C -0.381 175.194 175.900 -0.542 0.000 0.969 4 Y CA -0.867 57.035 58.100 -0.331 0.000 1.052 4 Y CB 1.966 40.318 38.460 -0.181 0.000 1.215 4 Y HN -0.333 nan 8.280 nan 0.000 0.451 5 V N 2.823 122.337 119.914 -0.667 0.000 2.709 5 V HA 0.442 4.562 4.120 -0.001 0.000 0.308 5 V C -1.393 174.434 176.094 -0.444 0.000 1.062 5 V CA -0.723 61.174 62.300 -0.672 0.000 0.901 5 V CB 2.124 33.392 31.823 -0.924 0.000 1.003 5 V HN 0.754 nan 8.190 nan 0.000 0.425 6 D N 2.625 122.775 120.400 -0.417 0.000 2.319 6 D HA 0.214 4.854 4.640 -0.001 0.000 0.237 6 D C 0.110 176.268 176.300 -0.238 0.000 1.353 6 D CA -0.415 53.455 54.000 -0.216 0.000 0.992 6 D CB 0.843 41.571 40.800 -0.121 0.000 1.368 6 D HN 0.490 nan 8.370 nan 0.000 0.564 7 W N 2.331 123.626 121.300 -0.009 0.000 2.468 7 W HA -0.025 4.634 4.660 -0.001 0.000 0.262 7 W C 2.153 178.679 176.519 0.012 0.000 1.241 7 W CA 0.169 57.518 57.345 0.006 0.000 1.232 7 W CB 0.221 29.700 29.460 0.032 0.000 1.124 7 W HN 0.272 nan 8.180 nan 0.000 0.597 8 R N -0.002 120.595 120.500 0.161 0.000 2.115 8 R HA -0.146 4.194 4.340 -0.001 0.000 0.230 8 R C 1.925 178.251 176.300 0.043 0.000 1.111 8 R CA 1.200 57.356 56.100 0.093 0.000 0.976 8 R CB -0.515 29.788 30.300 0.005 0.000 0.870 8 R HN 0.359 nan 8.270 nan 0.000 0.445 9 Q N 0.295 120.089 119.800 -0.010 0.000 2.297 9 Q HA -0.034 4.306 4.340 -0.001 0.000 0.204 9 Q C 1.197 177.189 176.000 -0.014 0.000 0.962 9 Q CA 0.770 56.552 55.803 -0.037 0.000 0.879 9 Q CB 0.312 28.997 28.738 -0.087 0.000 0.947 9 Q HN 0.112 nan 8.270 nan 0.000 0.462 10 K N -0.341 120.070 120.400 0.019 0.000 2.458 10 K HA 0.084 4.404 4.320 -0.001 0.000 0.194 10 K C 0.645 177.322 176.600 0.128 0.000 1.024 10 K CA 0.554 56.883 56.287 0.070 0.000 1.108 10 K CB 0.583 33.150 32.500 0.113 0.000 0.846 10 K HN 0.305 nan 8.250 nan 0.000 0.518 11 G N 1.609 110.474 108.800 0.108 0.000 2.305 11 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.287 11 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.287 11 G C 0.608 175.587 174.900 0.132 0.000 1.036 11 G CA 0.510 45.671 45.100 0.102 0.000 0.887 11 G HN 0.415 nan 8.290 nan 0.000 0.505 12 A N -1.314 121.623 122.820 0.195 0.000 2.470 12 A HA 0.669 4.988 4.320 -0.001 0.000 0.251 12 A C 0.830 178.496 177.584 0.136 0.000 1.245 12 A CA 0.981 53.120 52.037 0.169 0.000 0.932 12 A CB 0.618 19.754 19.000 0.227 0.000 1.037 12 A HN 1.901 nan 8.150 nan 0.000 0.522 13 V N 0.272 120.279 119.914 0.154 0.000 2.656 13 V HA 0.715 4.835 4.120 -0.001 0.000 0.307 13 V C 0.028 176.199 176.094 0.128 0.000 1.051 13 V CA 0.196 62.585 62.300 0.148 0.000 0.893 13 V CB 1.596 33.548 31.823 0.216 0.000 0.999 13 V HN 0.486 nan 8.190 nan 0.000 0.426 14 T N 4.112 118.729 114.554 0.104 0.000 2.770 14 T HA 0.619 4.968 4.350 -0.001 0.000 0.281 14 T C -2.464 172.298 174.700 0.103 0.000 0.981 14 T CA -1.449 60.700 62.100 0.081 0.000 0.955 14 T CB 0.712 69.607 68.868 0.045 0.000 1.060 14 T HN 0.682 nan 8.240 nan 0.000 0.531 15 P HA 0.197 nan 4.420 nan 0.000 0.268 15 P C -0.544 176.809 177.300 0.089 0.000 1.208 15 P CA -0.457 62.701 63.100 0.096 0.000 0.777 15 P CB 0.226 31.968 31.700 0.070 0.000 0.875 16 V N 3.806 123.772 119.914 0.087 0.000 2.637 16 V HA 0.055 4.175 4.120 -0.001 0.000 0.296 16 V C 0.827 176.945 176.094 0.040 0.000 1.046 16 V CA 0.379 62.695 62.300 0.026 0.000 1.066 16 V CB 0.145 31.965 31.823 -0.005 0.000 0.968 16 V HN 0.471 nan 8.190 nan 0.000 0.483 17 K N 3.168 123.589 120.400 0.035 0.000 2.210 17 K HA 0.461 4.781 4.320 -0.001 0.000 0.236 17 K C -0.382 176.177 176.600 -0.068 0.000 1.016 17 K CA -0.931 55.384 56.287 0.046 0.000 0.913 17 K CB 0.892 33.521 32.500 0.215 0.000 1.141 17 K HN 0.556 nan 8.250 nan 0.000 0.462 18 N N 1.550 120.183 118.700 -0.112 0.000 2.399 18 N HA 0.041 4.780 4.740 -0.001 0.000 0.284 18 N C 0.338 175.627 175.510 -0.368 0.000 1.025 18 N CA -0.164 52.787 53.050 -0.166 0.000 0.885 18 N CB 1.439 39.908 38.487 -0.030 0.000 1.339 18 N HN 0.547 nan 8.380 nan 0.000 0.487 19 Q N 2.592 122.038 119.800 -0.590 0.000 2.378 19 Q HA 0.194 4.534 4.340 -0.001 0.000 0.205 19 Q C 0.926 176.897 176.000 -0.047 0.000 0.954 19 Q CA 0.516 55.913 55.803 -0.676 0.000 0.901 19 Q CB -0.006 28.265 28.738 -0.777 0.000 0.981 19 Q HN 0.711 nan 8.270 nan 0.000 0.483 20 G N 1.152 109.931 108.800 -0.034 0.000 2.569 20 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.259 20 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.259 20 G C 0.187 175.087 174.900 0.001 0.000 1.263 20 G CA 0.028 45.141 45.100 0.021 0.000 0.928 20 G HN 0.314 nan 8.290 nan 0.000 0.572 21 S N -0.539 115.168 115.700 0.013 0.000 2.786 21 S HA 0.250 4.719 4.470 -0.001 0.000 0.223 21 S C 0.772 175.399 174.600 0.044 0.000 0.956 21 S CA 0.713 58.914 58.200 0.002 0.000 0.961 21 S CB -0.696 62.500 63.200 -0.006 0.000 0.784 21 S HN 1.059 nan 8.310 nan 0.000 0.519 22 c N 1.793 120.449 118.600 0.094 0.000 2.341 22 c HA 0.705 5.274 4.570 -0.001 0.000 0.338 22 c C 1.343 175.519 174.090 0.144 0.000 1.257 22 c CA -0.886 55.520 56.329 0.129 0.000 1.883 22 c CB -0.085 42.535 42.510 0.183 0.000 2.334 22 c HN 0.471 nan 8.230 nan 0.000 0.524 23 G N 4.175 113.072 108.800 0.161 0.000 3.197 23 G HA2 0.243 4.203 3.960 -0.001 0.000 0.257 23 G HA3 0.243 4.203 3.960 -0.001 0.000 0.257 23 G C 0.778 175.844 174.900 0.276 0.000 0.835 23 G CA 0.366 45.588 45.100 0.203 0.000 2.001 23 G HN 1.123 nan 8.290 nan 0.000 0.625 24 S N -1.025 114.774 115.700 0.165 0.000 2.575 24 S HA -0.029 4.440 4.470 -0.001 0.000 0.237 24 S C 2.173 176.693 174.600 -0.133 0.000 0.975 24 S CA 0.162 58.328 58.200 -0.056 0.000 0.960 24 S CB -0.802 62.477 63.200 0.132 0.000 0.822 24 S HN 0.698 nan 8.310 nan 0.000 0.472 25 C N 1.492 120.812 119.300 0.033 0.000 2.385 25 C HA -0.158 4.301 4.460 -0.001 0.000 0.275 25 C C 2.734 177.714 174.990 -0.017 0.000 1.199 25 C CA 0.859 59.873 59.018 -0.007 0.000 1.782 25 C CB -2.194 25.529 27.740 -0.028 0.000 2.068 25 C HN 0.902 nan 8.230 nan 0.000 0.471 26 W N 2.778 124.067 121.300 -0.019 0.000 2.325 26 W HA -0.049 4.610 4.660 -0.001 0.000 0.299 26 W C 2.182 178.667 176.519 -0.058 0.000 1.215 26 W CA 1.601 58.908 57.345 -0.064 0.000 1.244 26 W CB -1.475 27.911 29.460 -0.122 0.000 1.140 26 W HN 0.491 nan 8.180 nan 0.000 0.523 27 A N 0.586 122.971 122.820 -0.726 0.000 1.898 27 A HA 0.013 4.333 4.320 -0.001 0.000 0.214 27 A C 1.891 179.200 177.584 -0.457 0.000 1.183 27 A CA 1.052 52.647 52.037 -0.736 0.000 0.622 27 A CB -1.357 16.946 19.000 -1.161 0.000 0.824 27 A HN 0.155 nan 8.150 nan 0.000 0.444 28 F N 0.510 120.231 119.950 -0.381 0.000 2.065 28 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 28 F C 3.032 178.723 175.800 -0.181 0.000 1.112 28 F CA 1.902 59.741 58.000 -0.269 0.000 1.212 28 F CB -0.541 38.294 39.000 -0.275 0.000 0.975 28 F HN 0.270 nan 8.300 nan 0.000 0.476 29 S N -0.165 115.540 115.700 0.009 0.000 2.353 29 S HA -0.257 4.212 4.470 -0.001 0.000 0.222 29 S C 2.291 176.890 174.600 -0.002 0.000 1.035 29 S CA 1.431 59.629 58.200 -0.004 0.000 1.025 29 S CB -0.696 62.502 63.200 -0.003 0.000 0.902 29 S HN 0.327 nan 8.310 nan 0.000 0.440 30 A N 0.535 123.341 122.820 -0.024 0.000 1.933 30 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 30 A C 2.380 179.931 177.584 -0.056 0.000 1.175 30 A CA 1.774 53.797 52.037 -0.023 0.000 0.628 30 A CB -0.994 17.983 19.000 -0.037 0.000 0.814 30 A HN 0.475 nan 8.150 nan 0.000 0.444 31 V N -0.207 119.643 119.914 -0.106 0.000 2.427 31 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 31 V C 2.642 178.725 176.094 -0.018 0.000 1.051 31 V CA 1.846 64.094 62.300 -0.086 0.000 1.048 31 V CB -0.326 31.389 31.823 -0.180 0.000 0.666 31 V HN 0.553 nan 8.190 nan 0.000 0.456 32 V N 0.770 120.678 119.914 -0.010 0.000 2.626 32 V HA -0.194 3.925 4.120 -0.001 0.000 0.252 32 V C 2.496 178.597 176.094 0.012 0.000 1.067 32 V CA 2.733 65.048 62.300 0.024 0.000 1.081 32 V CB -0.670 31.179 31.823 0.042 0.000 0.686 32 V HN 0.783 nan 8.190 nan 0.000 0.468 33 T N -1.880 112.676 114.554 0.003 0.000 2.985 33 T HA -0.021 4.329 4.350 -0.001 0.000 0.266 33 T C 1.890 176.570 174.700 -0.034 0.000 1.076 33 T CA 1.383 63.476 62.100 -0.012 0.000 1.135 33 T CB -0.372 68.517 68.868 0.037 0.000 0.890 33 T HN 0.403 nan 8.240 nan 0.000 0.480 34 I N 1.926 122.472 120.570 -0.040 0.000 2.193 34 I HA -0.046 4.123 4.170 -0.001 0.000 0.240 34 I C 2.613 178.722 176.117 -0.013 0.000 1.084 34 I CA 1.326 62.568 61.300 -0.097 0.000 1.365 34 I CB -1.285 36.585 38.000 -0.216 0.000 1.064 34 I HN 0.405 nan 8.210 nan 0.000 0.410 35 E N 0.994 121.272 120.200 0.130 0.000 2.097 35 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 35 E C 2.285 178.937 176.600 0.086 0.000 1.000 35 E CA 1.424 57.956 56.400 0.220 0.000 0.804 35 E CB -0.388 29.415 29.700 0.172 0.000 0.740 35 E HN 0.599 nan 8.360 nan 0.000 0.454 36 G N 1.141 109.935 108.800 -0.010 0.000 2.414 36 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.215 36 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.215 36 G C 1.572 176.371 174.900 -0.168 0.000 1.188 36 G CA 0.488 45.513 45.100 -0.126 0.000 0.783 36 G HN 0.161 nan 8.290 nan 0.000 0.537 37 I N 0.987 121.470 120.570 -0.144 0.000 2.394 37 I HA -0.045 4.125 4.170 -0.001 0.000 0.251 37 I C 2.294 178.373 176.117 -0.064 0.000 1.136 37 I CA 0.349 61.572 61.300 -0.128 0.000 1.425 37 I CB -0.094 37.851 38.000 -0.091 0.000 1.079 37 I HN 0.033 nan 8.210 nan 0.000 0.425 38 I N 0.397 120.956 120.570 -0.019 0.000 2.252 38 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 38 I C 2.418 178.565 176.117 0.050 0.000 1.102 38 I CA 1.244 62.564 61.300 0.033 0.000 1.385 38 I CB -1.512 36.562 38.000 0.123 0.000 1.064 38 I HN 0.248 nan 8.210 nan 0.000 0.414 39 K N 1.525 121.955 120.400 0.050 0.000 2.002 39 K HA -0.108 4.212 4.320 -0.001 0.000 0.209 39 K C 2.146 178.766 176.600 0.034 0.000 1.048 39 K CA 1.389 57.707 56.287 0.052 0.000 0.930 39 K CB -0.576 31.958 32.500 0.057 0.000 0.714 39 K HN 0.249 nan 8.250 nan 0.000 0.438 40 I N 0.284 120.846 120.570 -0.012 0.000 2.151 40 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 40 I C 2.640 178.765 176.117 0.014 0.000 1.080 40 I CA 1.505 62.800 61.300 -0.007 0.000 1.339 40 I CB -0.148 37.777 38.000 -0.125 0.000 1.039 40 I HN 0.141 nan 8.210 nan 0.000 0.409 41 R N 0.057 120.557 120.500 0.000 0.000 2.127 41 R HA -0.065 4.274 4.340 -0.001 0.000 0.217 41 R C 2.060 178.374 176.300 0.025 0.000 1.074 41 R CA 1.686 57.792 56.100 0.010 0.000 0.991 41 R CB -0.002 30.296 30.300 -0.003 0.000 0.895 41 R HN 0.484 nan 8.270 nan 0.000 0.450 42 T N -5.241 109.334 114.554 0.035 0.000 2.975 42 T HA 0.279 4.629 4.350 -0.001 0.000 0.257 42 T C 1.273 176.001 174.700 0.047 0.000 1.003 42 T CA 0.347 62.473 62.100 0.043 0.000 0.932 42 T CB 1.036 69.937 68.868 0.055 0.000 1.087 42 T HN 0.275 nan 8.240 nan 0.000 0.512 43 G N 1.579 110.409 108.800 0.050 0.000 2.199 43 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 43 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 43 G C -0.198 174.735 174.900 0.055 0.000 0.982 43 G CA -0.013 45.118 45.100 0.051 0.000 0.632 43 G HN 0.698 nan 8.290 nan 0.000 0.529 44 N N -0.036 118.703 118.700 0.064 0.000 2.400 44 N HA 0.614 5.353 4.740 -0.001 0.000 0.288 44 N C -0.716 174.839 175.510 0.076 0.000 1.024 44 N CA -0.720 52.369 53.050 0.066 0.000 0.894 44 N CB 2.122 40.656 38.487 0.077 0.000 1.173 44 N HN 0.194 nan 8.380 nan 0.000 0.487 45 L N 2.343 123.599 121.223 0.055 0.000 2.275 45 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 45 L C -0.946 175.933 176.870 0.015 0.000 1.046 45 L CA -0.068 54.805 54.840 0.054 0.000 0.805 45 L CB 0.312 42.399 42.059 0.047 0.000 1.193 45 L HN 0.590 nan 8.230 nan 0.000 0.426 46 N N 2.550 121.246 118.700 -0.006 0.000 2.321 46 N HA 0.513 5.253 4.740 -0.001 0.000 0.290 46 N C -1.523 173.803 175.510 -0.306 0.000 1.212 46 N CA -0.872 52.078 53.050 -0.166 0.000 0.767 46 N CB 1.572 39.956 38.487 -0.171 0.000 1.494 46 N HN 0.586 nan 8.380 nan 0.000 0.479 47 Q N 0.878 120.477 119.800 -0.335 0.000 2.241 47 Q HA 0.414 4.753 4.340 -0.001 0.000 0.254 47 Q C -1.268 174.469 176.000 -0.438 0.000 0.917 47 Q CA -0.385 55.256 55.803 -0.270 0.000 0.919 47 Q CB 1.396 30.063 28.738 -0.119 0.000 1.237 47 Q HN 0.494 nan 8.270 nan 0.000 0.434 48 Y N -0.414 119.913 120.300 0.046 0.000 2.587 48 Y HA 0.281 4.830 4.550 -0.001 0.000 0.337 48 Y C 0.225 176.087 175.900 -0.064 0.000 1.065 48 Y CA -0.991 57.123 58.100 0.022 0.000 1.126 48 Y CB 2.024 40.466 38.460 -0.030 0.000 1.279 48 Y HN 0.459 nan 8.280 nan 0.000 0.489 49 S N 0.755 116.525 115.700 0.115 0.000 2.439 49 S HA 0.156 4.625 4.470 -0.001 0.000 0.282 49 S C 0.458 174.919 174.600 -0.232 0.000 1.170 49 S CA -0.456 57.706 58.200 -0.063 0.000 1.054 49 S CB 0.324 63.504 63.200 -0.033 0.000 0.956 49 S HN 0.701 nan 8.310 nan 0.000 0.490 50 E N 3.183 123.168 120.200 -0.358 0.000 2.112 50 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 50 E C 1.896 178.276 176.600 -0.368 0.000 0.979 50 E CA 0.705 56.774 56.400 -0.551 0.000 0.814 50 E CB -0.137 28.880 29.700 -1.139 0.000 0.762 50 E HN 0.697 nan 8.360 nan 0.000 0.460 51 Q N 1.123 120.802 119.800 -0.200 0.000 2.135 51 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 51 Q C 1.933 177.645 176.000 -0.481 0.000 0.981 51 Q CA 1.923 57.613 55.803 -0.188 0.000 0.856 51 Q CB -0.092 28.611 28.738 -0.059 0.000 0.902 51 Q HN 0.392 nan 8.270 nan 0.000 0.425 52 E N -1.152 118.547 120.200 -0.835 0.000 2.077 52 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 52 E C 1.530 177.930 176.600 -0.333 0.000 0.989 52 E CA 1.007 56.883 56.400 -0.874 0.000 0.800 52 E CB -0.047 29.194 29.700 -0.765 0.000 0.746 52 E HN 0.314 nan 8.360 nan 0.000 0.452 53 L N 0.560 121.612 121.223 -0.284 0.000 2.056 53 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 53 L C 2.381 179.200 176.870 -0.085 0.000 1.078 53 L CA 1.182 55.922 54.840 -0.168 0.000 0.749 53 L CB -0.940 40.964 42.059 -0.258 0.000 0.901 53 L HN 0.292 nan 8.230 nan 0.000 0.433 54 L N -0.572 120.519 121.223 -0.221 0.000 2.042 54 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 54 L C 1.895 178.827 176.870 0.104 0.000 1.076 54 L CA 1.848 56.671 54.840 -0.027 0.000 0.749 54 L CB -0.590 41.411 42.059 -0.095 0.000 0.893 54 L HN 0.275 nan 8.230 nan 0.000 0.432 55 D N -1.637 118.773 120.400 0.017 0.000 2.249 55 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 55 D C 1.929 178.262 176.300 0.055 0.000 0.962 55 D CA 1.230 55.264 54.000 0.056 0.000 0.860 55 D CB -0.102 40.748 40.800 0.083 0.000 0.955 55 D HN 0.431 nan 8.370 nan 0.000 0.505 56 c N 0.265 118.881 118.600 0.027 0.000 3.065 56 c HA 0.136 4.706 4.570 -0.001 0.000 0.285 56 c C 0.734 174.815 174.090 -0.014 0.000 1.257 56 c CA -0.840 55.492 56.329 0.004 0.000 1.691 56 c CB 0.044 42.546 42.510 -0.013 0.000 2.089 56 c HN 0.088 nan 8.230 nan 0.000 0.630 57 D N 1.038 121.456 120.400 0.030 0.000 2.374 57 D HA 0.160 4.800 4.640 -0.001 0.000 0.240 57 D C 1.140 177.372 176.300 -0.113 0.000 1.229 57 D CA 0.125 54.109 54.000 -0.027 0.000 0.895 57 D CB 0.560 41.382 40.800 0.037 0.000 1.046 57 D HN 0.184 nan 8.370 nan 0.000 0.498 58 R N 2.277 122.711 120.500 -0.110 0.000 2.148 58 R HA 0.039 4.378 4.340 -0.001 0.000 0.227 58 R C 1.856 178.031 176.300 -0.209 0.000 1.103 58 R CA 0.942 56.969 56.100 -0.122 0.000 0.983 58 R CB -0.046 30.212 30.300 -0.070 0.000 0.874 58 R HN 0.354 nan 8.270 nan 0.000 0.451 59 R N -0.066 120.288 120.500 -0.244 0.000 2.189 59 R HA 0.144 4.483 4.340 -0.001 0.000 0.218 59 R C 0.424 176.352 176.300 -0.620 0.000 1.074 59 R CA 0.535 56.455 56.100 -0.300 0.000 0.991 59 R CB 0.108 30.286 30.300 -0.204 0.000 0.883 59 R HN 0.039 nan 8.270 nan 0.000 0.457 60 S N -0.672 114.562 115.700 -0.776 0.000 2.707 60 S HA 0.233 4.702 4.470 -0.001 0.000 0.276 60 S C -0.247 173.711 174.600 -1.070 0.000 1.179 60 S CA -0.536 56.920 58.200 -1.240 0.000 0.992 60 S CB 0.507 62.716 63.200 -1.651 0.000 1.030 60 S HN 0.155 nan 8.310 nan 0.000 0.554 61 Y N 0.969 120.975 120.300 -0.491 0.000 2.751 61 Y HA 0.395 4.945 4.550 -0.001 0.000 0.289 61 Y C 1.440 177.322 175.900 -0.030 0.000 1.110 61 Y CA 0.064 58.041 58.100 -0.204 0.000 1.251 61 Y CB -0.361 37.978 38.460 -0.201 0.000 1.178 61 Y HN 1.000 nan 8.280 nan 0.000 0.540 62 G N 0.095 108.999 108.800 0.173 0.000 2.591 62 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.298 62 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.298 62 G C 0.339 175.471 174.900 0.386 0.000 1.195 62 G CA -0.138 45.152 45.100 0.318 0.000 0.989 62 G HN 0.407 nan 8.290 nan 0.000 0.551 63 c N 2.297 121.043 118.600 0.243 0.000 2.633 63 c HA 0.470 5.040 4.570 -0.001 0.000 0.345 63 c C 1.719 175.926 174.090 0.194 0.000 1.384 63 c CA 0.946 57.404 56.329 0.216 0.000 2.418 63 c CB -0.095 42.496 42.510 0.134 0.000 2.425 63 c HN 1.498 nan 8.230 nan 0.000 0.705 64 N N -0.064 118.729 118.700 0.155 0.000 2.661 64 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 64 N C 0.048 175.614 175.510 0.095 0.000 1.142 64 N CA 0.701 53.815 53.050 0.105 0.000 0.727 64 N CB -1.700 36.814 38.487 0.046 0.000 1.099 64 N HN 1.632 nan 8.380 nan 0.000 0.558 65 G N -2.299 106.598 108.800 0.161 0.000 2.334 65 G HA2 0.545 4.504 3.960 -0.001 0.000 0.566 65 G HA3 0.545 4.504 3.960 -0.001 0.000 0.566 65 G C -0.342 174.255 174.900 -0.505 0.000 1.413 65 G CA -0.017 45.074 45.100 -0.015 0.000 0.993 65 G HN 1.182 nan 8.290 nan 0.000 0.642 66 G N -1.308 106.878 108.800 -1.022 0.000 2.341 66 G HA2 0.681 4.640 3.960 -0.001 0.000 0.299 66 G HA3 0.681 4.640 3.960 -0.001 0.000 0.299 66 G C -2.188 171.847 174.900 -1.441 0.000 1.274 66 G CA -0.424 43.526 45.100 -1.917 0.000 0.853 66 G HN 1.325 nan 8.290 nan 0.000 0.493 67 Y N 0.292 120.082 120.300 -0.850 0.000 2.326 67 Y HA 0.478 5.027 4.550 -0.001 0.000 0.329 67 Y C -1.656 173.919 175.900 -0.542 0.000 0.973 67 Y CA -2.410 55.274 58.100 -0.694 0.000 1.162 67 Y CB 2.502 40.122 38.460 -1.400 0.000 1.147 67 Y HN 0.301 nan 8.280 nan 0.000 0.456 68 P HA -0.142 nan 4.420 nan 0.000 0.223 68 P C 1.368 178.560 177.300 -0.180 0.000 1.151 68 P CA 1.498 64.591 63.100 -0.011 0.000 0.787 68 P CB 0.083 31.840 31.700 0.096 0.000 0.788 69 W N -0.068 120.999 121.300 -0.390 0.000 2.402 69 W HA 0.010 4.670 4.660 -0.001 0.000 0.286 69 W C 1.765 178.108 176.519 -0.293 0.000 1.221 69 W CA 0.759 57.708 57.345 -0.660 0.000 1.257 69 W CB -1.927 26.652 29.460 -1.468 0.000 1.120 69 W HN -0.035 nan 8.180 nan 0.000 0.551 70 S N 1.542 116.678 115.700 -0.940 0.000 2.355 70 S HA -0.026 4.443 4.470 -0.001 0.000 0.222 70 S C 2.280 176.722 174.600 -0.262 0.000 1.031 70 S CA 2.081 59.859 58.200 -0.704 0.000 0.993 70 S CB -0.669 61.897 63.200 -1.056 0.000 0.859 70 S HN 0.276 nan 8.310 nan 0.000 0.453 71 A N 1.677 124.396 122.820 -0.167 0.000 1.865 71 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 71 A C 2.195 179.754 177.584 -0.042 0.000 1.191 71 A CA 1.618 53.654 52.037 -0.002 0.000 0.623 71 A CB -1.002 18.076 19.000 0.130 0.000 0.826 71 A HN 0.571 nan 8.150 nan 0.000 0.444 72 L N -1.004 120.190 121.223 -0.048 0.000 2.127 72 L HA -0.264 4.076 4.340 -0.001 0.000 0.211 72 L C 2.908 179.760 176.870 -0.028 0.000 1.089 72 L CA 1.779 56.600 54.840 -0.032 0.000 0.757 72 L CB -0.481 41.581 42.059 0.006 0.000 0.899 72 L HN 0.574 nan 8.230 nan 0.000 0.434 73 Q N 0.087 119.878 119.800 -0.014 0.000 2.046 73 Q HA -0.190 4.149 4.340 -0.001 0.000 0.200 73 Q C 2.456 178.456 176.000 0.001 0.000 0.975 73 Q CA 1.251 57.057 55.803 0.006 0.000 0.836 73 Q CB -0.010 28.756 28.738 0.047 0.000 0.896 73 Q HN 0.492 nan 8.270 nan 0.000 0.428 74 L N -0.029 121.205 121.223 0.018 0.000 2.021 74 L HA -0.255 4.085 4.340 -0.001 0.000 0.215 74 L C 2.346 179.231 176.870 0.026 0.000 1.074 74 L CA 1.225 56.117 54.840 0.087 0.000 0.760 74 L CB -0.475 41.604 42.059 0.033 0.000 0.889 74 L HN 0.195 nan 8.230 nan 0.000 0.433 75 V N -0.403 119.464 119.914 -0.077 0.000 2.515 75 V HA -0.240 3.879 4.120 -0.001 0.000 0.250 75 V C 2.651 178.638 176.094 -0.178 0.000 1.058 75 V CA 1.594 63.791 62.300 -0.172 0.000 1.064 75 V CB -0.838 30.874 31.823 -0.185 0.000 0.675 75 V HN 0.487 nan 8.190 nan 0.000 0.461 76 A N -0.676 122.069 122.820 -0.125 0.000 1.898 76 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 76 A C 2.223 179.705 177.584 -0.171 0.000 1.181 76 A CA 1.537 53.498 52.037 -0.126 0.000 0.620 76 A CB -0.356 18.594 19.000 -0.083 0.000 0.819 76 A HN 0.591 nan 8.150 nan 0.000 0.442 77 Q N -2.197 117.487 119.800 -0.192 0.000 2.083 77 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 77 Q C 1.396 177.029 176.000 -0.611 0.000 0.969 77 Q CA 1.616 57.193 55.803 -0.376 0.000 0.838 77 Q CB -0.110 28.375 28.738 -0.422 0.000 0.900 77 Q HN 0.850 nan 8.270 nan 0.000 0.436 78 Y N -1.386 118.763 120.300 -0.250 0.000 3.059 78 Y HA 0.409 4.959 4.550 -0.001 0.000 0.212 78 Y C 1.092 176.461 175.900 -0.886 0.000 0.947 78 Y CA 0.506 58.352 58.100 -0.423 0.000 1.571 78 Y CB 0.462 38.724 38.460 -0.329 0.000 1.432 78 Y HN 0.151 nan 8.280 nan 0.000 0.450 79 G N 0.135 108.433 108.800 -0.837 0.000 2.357 79 G HA2 0.263 4.223 3.960 -0.001 0.000 0.289 79 G HA3 0.263 4.223 3.960 -0.001 0.000 0.289 79 G C -2.103 172.345 174.900 -0.754 0.000 1.302 79 G CA -0.402 44.173 45.100 -0.876 0.000 0.936 79 G HN 0.295 nan 8.290 nan 0.000 0.513 80 I N -0.752 119.592 120.570 -0.377 0.000 2.913 80 I HA 0.658 4.828 4.170 -0.001 0.000 0.302 80 I C -0.744 175.349 176.117 -0.040 0.000 1.246 80 I CA -1.028 60.198 61.300 -0.123 0.000 1.010 80 I CB 2.155 40.021 38.000 -0.224 0.000 1.259 80 I HN 0.764 nan 8.210 nan 0.000 0.434 81 H N 4.123 123.315 119.070 0.204 0.000 2.496 81 H HA 0.424 4.980 4.556 -0.001 0.000 0.342 81 H C -1.167 174.279 175.328 0.197 0.000 1.170 81 H CA 0.014 56.154 56.048 0.154 0.000 1.274 81 H CB 0.910 30.806 29.762 0.224 0.000 1.538 81 H HN 0.327 nan 8.280 nan 0.000 0.542 82 Y N 0.674 121.178 120.300 0.340 0.000 2.550 82 Y HA -0.083 4.467 4.550 -0.001 0.000 0.343 82 Y C 2.053 178.015 175.900 0.104 0.000 1.245 82 Y CA 0.226 58.394 58.100 0.113 0.000 1.462 82 Y CB 0.346 38.828 38.460 0.037 0.000 1.340 82 Y HN 0.611 nan 8.280 nan 0.000 0.604 83 R N 1.308 121.918 120.500 0.183 0.000 2.096 83 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 83 R C 1.497 177.872 176.300 0.124 0.000 1.127 83 R CA 1.815 57.982 56.100 0.111 0.000 0.968 83 R CB -0.166 30.150 30.300 0.026 0.000 0.861 83 R HN 0.847 nan 8.270 nan 0.000 0.440 84 N N -0.939 117.823 118.700 0.104 0.000 2.104 84 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 84 N C 1.658 177.223 175.510 0.092 0.000 1.024 84 N CA 2.192 55.285 53.050 0.072 0.000 0.853 84 N CB -0.057 38.442 38.487 0.021 0.000 1.008 84 N HN 0.354 nan 8.380 nan 0.000 0.424 85 T N -3.116 111.530 114.554 0.153 0.000 3.043 85 T HA -0.093 4.257 4.350 -0.001 0.000 0.263 85 T C 0.204 174.950 174.700 0.077 0.000 1.094 85 T CA 0.646 62.803 62.100 0.097 0.000 1.127 85 T CB -0.018 68.928 68.868 0.130 0.000 0.905 85 T HN 0.146 nan 8.240 nan 0.000 0.490 86 Y N 3.472 123.779 120.300 0.013 0.000 2.584 86 Y HA 0.462 5.012 4.550 -0.001 0.000 0.358 86 Y C -2.751 173.155 175.900 0.009 0.000 1.028 86 Y CA -3.833 54.254 58.100 -0.022 0.000 1.148 86 Y CB 1.110 39.561 38.460 -0.015 0.000 1.126 86 Y HN 0.141 nan 8.280 nan 0.000 0.658 87 P HA -0.027 nan 4.420 nan 0.000 0.272 87 P C -0.630 176.778 177.300 0.180 0.000 1.230 87 P CA -0.037 63.156 63.100 0.155 0.000 0.788 87 P CB 1.188 32.946 31.700 0.096 0.000 0.949 88 Y N 1.100 121.423 120.300 0.038 0.000 2.465 88 Y HA 0.033 4.583 4.550 -0.001 0.000 0.331 88 Y C 1.390 177.323 175.900 0.056 0.000 1.102 88 Y CA 0.592 58.714 58.100 0.037 0.000 1.358 88 Y CB 0.437 38.942 38.460 0.076 0.000 1.213 88 Y HN 0.439 nan 8.280 nan 0.000 0.525 89 E N 3.087 122.972 120.200 -0.525 0.000 2.490 89 E HA 0.177 4.527 4.350 -0.001 0.000 0.209 89 E C 1.212 177.457 176.600 -0.593 0.000 0.971 89 E CA 0.398 56.551 56.400 -0.412 0.000 0.988 89 E CB 0.505 30.084 29.700 -0.203 0.000 1.029 89 E HN 1.055 nan 8.360 nan 0.000 0.496 90 G N 1.926 110.009 108.800 -1.196 0.000 2.160 90 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.251 90 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.251 90 G C -0.144 174.617 174.900 -0.233 0.000 1.008 90 G CA 0.608 45.306 45.100 -0.670 0.000 0.724 90 G HN 0.265 nan 8.290 nan 0.000 0.514 91 V N -0.580 119.211 119.914 -0.204 0.000 2.891 91 V HA 0.650 4.770 4.120 -0.001 0.000 0.304 91 V C -0.080 175.993 176.094 -0.034 0.000 1.171 91 V CA -0.329 61.930 62.300 -0.070 0.000 0.943 91 V CB 1.957 33.744 31.823 -0.060 0.000 1.037 91 V HN 0.564 nan 8.190 nan 0.000 0.427 92 Q N 5.739 125.555 119.800 0.026 0.000 2.288 92 Q HA 0.586 4.925 4.340 -0.001 0.000 0.254 92 Q C -0.419 175.618 176.000 0.062 0.000 0.932 92 Q CA -0.240 55.595 55.803 0.053 0.000 0.902 92 Q CB 1.007 29.799 28.738 0.090 0.000 1.203 92 Q HN 0.774 nan 8.270 nan 0.000 0.415 93 R N 1.492 122.037 120.500 0.075 0.000 3.003 93 R HA 0.282 4.622 4.340 -0.001 0.000 0.251 93 R C -1.094 175.311 176.300 0.175 0.000 1.265 93 R CA -0.934 55.245 56.100 0.131 0.000 1.026 93 R CB 0.531 30.875 30.300 0.073 0.000 1.307 93 R HN 0.625 nan 8.270 nan 0.000 0.475 94 Y N -0.691 119.629 120.300 0.034 0.000 2.683 94 Y HA 0.085 4.635 4.550 -0.001 0.000 0.340 94 Y C 0.496 176.438 175.900 0.070 0.000 1.245 94 Y CA -1.705 56.416 58.100 0.034 0.000 1.485 94 Y CB -0.181 38.284 38.460 0.008 0.000 1.328 94 Y HN 0.392 nan 8.280 nan 0.000 0.603 95 c N 5.071 123.769 118.600 0.164 0.000 2.648 95 c HA 0.336 4.905 4.570 -0.001 0.000 0.415 95 c C 1.033 175.181 174.090 0.097 0.000 1.366 95 c CA -0.549 55.861 56.329 0.135 0.000 1.756 95 c CB -1.034 41.530 42.510 0.090 0.000 2.549 95 c HN 1.006 nan 8.230 nan 0.000 0.597 96 R N 3.523 124.073 120.500 0.084 0.000 2.629 96 R HA 0.109 4.449 4.340 -0.001 0.000 0.386 96 R C 1.825 178.056 176.300 -0.114 0.000 1.071 96 R CA -0.076 55.935 56.100 -0.148 0.000 1.104 96 R CB 0.349 30.328 30.300 -0.536 0.000 1.370 96 R HN 0.790 nan 8.270 nan 0.000 0.574 97 S N 1.127 116.900 115.700 0.122 0.000 2.374 97 S HA -0.187 4.282 4.470 -0.001 0.000 0.227 97 S C 1.781 176.362 174.600 -0.032 0.000 1.037 97 S CA 1.129 59.411 58.200 0.137 0.000 1.024 97 S CB -0.088 63.270 63.200 0.265 0.000 0.861 97 S HN 0.375 nan 8.310 nan 0.000 0.456 98 R N 1.050 121.534 120.500 -0.027 0.000 2.091 98 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 98 R C 2.615 178.867 176.300 -0.080 0.000 1.136 98 R CA 1.712 57.785 56.100 -0.044 0.000 0.959 98 R CB -0.359 29.934 30.300 -0.010 0.000 0.856 98 R HN 0.726 nan 8.270 nan 0.000 0.437 99 E N 1.128 121.263 120.200 -0.110 0.000 2.150 99 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 99 E C 0.907 177.394 176.600 -0.188 0.000 0.985 99 E CA 1.156 57.478 56.400 -0.130 0.000 0.814 99 E CB 0.093 29.708 29.700 -0.142 0.000 0.752 99 E HN 0.190 nan 8.360 nan 0.000 0.466 100 K N 0.896 121.120 120.400 -0.293 0.000 2.469 100 K HA 0.172 4.491 4.320 -0.001 0.000 0.201 100 K C 0.670 177.124 176.600 -0.244 0.000 1.028 100 K CA 0.187 56.247 56.287 -0.380 0.000 1.170 100 K CB 0.633 32.706 32.500 -0.711 0.000 0.874 100 K HN 0.340 nan 8.250 nan 0.000 0.507 101 G N 2.832 111.561 108.800 -0.118 0.000 2.569 101 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.259 101 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.259 101 G C -2.604 172.325 174.900 0.049 0.000 1.263 101 G CA -0.706 44.378 45.100 -0.027 0.000 0.928 101 G HN 0.144 nan 8.290 nan 0.000 0.572 102 P HA 0.406 nan 4.420 nan 0.000 0.275 102 P C -0.700 176.518 177.300 -0.137 0.000 1.228 102 P CA -0.241 62.817 63.100 -0.071 0.000 0.786 102 P CB 0.401 32.098 31.700 -0.006 0.000 0.927 103 Y N 0.623 120.795 120.300 -0.213 0.000 2.497 103 Y HA 0.151 4.700 4.550 -0.001 0.000 0.334 103 Y C 1.979 177.692 175.900 -0.311 0.000 1.199 103 Y CA 0.334 58.138 58.100 -0.492 0.000 1.425 103 Y CB -0.049 38.220 38.460 -0.318 0.000 1.291 103 Y HN 0.475 nan 8.280 nan 0.000 0.562 104 A N 2.542 125.223 122.820 -0.230 0.000 2.016 104 A HA 0.441 4.761 4.320 -0.001 0.000 0.217 104 A C 0.910 178.388 177.584 -0.177 0.000 1.162 104 A CA 1.228 53.060 52.037 -0.342 0.000 0.662 104 A CB -0.252 18.145 19.000 -1.005 0.000 0.812 104 A HN 0.780 nan 8.150 nan 0.000 0.450 105 A N -0.989 121.730 122.820 -0.169 0.000 2.610 105 A HA 0.639 4.958 4.320 -0.001 0.000 0.291 105 A C -1.004 176.435 177.584 -0.241 0.000 1.086 105 A CA -0.421 51.504 52.037 -0.186 0.000 0.677 105 A CB 1.161 19.970 19.000 -0.317 0.000 1.278 105 A HN 0.310 nan 8.150 nan 0.000 0.414 106 K N 0.622 120.896 120.400 -0.208 0.000 2.551 106 K HA 0.718 5.037 4.320 -0.001 0.000 0.269 106 K C -1.458 175.039 176.600 -0.171 0.000 0.949 106 K CA -0.091 56.066 56.287 -0.218 0.000 0.849 106 K CB 1.688 34.080 32.500 -0.180 0.000 1.411 106 K HN 0.698 nan 8.250 nan 0.000 0.432 107 T N 1.033 115.488 114.554 -0.166 0.000 2.949 107 T HA 0.348 4.697 4.350 -0.001 0.000 0.287 107 T C 0.090 174.735 174.700 -0.092 0.000 1.034 107 T CA -0.552 61.477 62.100 -0.118 0.000 1.018 107 T CB 1.109 69.905 68.868 -0.121 0.000 1.135 107 T HN 0.494 nan 8.240 nan 0.000 0.532 108 D N -0.097 120.267 120.400 -0.060 0.000 2.389 108 D HA 0.310 4.950 4.640 -0.001 0.000 0.206 108 D C 0.844 177.120 176.300 -0.040 0.000 1.055 108 D CA 0.384 54.355 54.000 -0.049 0.000 0.856 108 D CB 0.908 41.691 40.800 -0.029 0.000 0.957 108 D HN 0.713 nan 8.370 nan 0.000 0.509 109 G N -0.387 108.394 108.800 -0.031 0.000 2.349 109 G HA2 0.397 4.356 3.960 -0.001 0.000 0.294 109 G HA3 0.397 4.356 3.960 -0.001 0.000 0.294 109 G C -1.886 173.005 174.900 -0.015 0.000 1.380 109 G CA -0.572 44.514 45.100 -0.023 0.000 0.811 109 G HN -0.074 nan 8.290 nan 0.000 0.519 110 V N 0.422 120.326 119.914 -0.015 0.000 2.638 110 V HA 0.752 4.871 4.120 -0.001 0.000 0.306 110 V C -0.342 175.706 176.094 -0.076 0.000 1.052 110 V CA -1.005 61.291 62.300 -0.006 0.000 0.885 110 V CB 1.750 33.619 31.823 0.077 0.000 0.999 110 V HN 0.795 nan 8.190 nan 0.000 0.424 111 R N 2.358 122.675 120.500 -0.304 0.000 2.803 111 R HA 0.602 4.941 4.340 -0.001 0.000 0.276 111 R C -0.968 175.036 176.300 -0.493 0.000 0.978 111 R CA -0.786 55.035 56.100 -0.465 0.000 0.939 111 R CB 2.828 32.623 30.300 -0.841 0.000 1.179 111 R HN 0.810 nan 8.270 nan 0.000 0.472 112 Q N 1.398 120.936 119.800 -0.436 0.000 2.274 112 Q HA 0.349 4.688 4.340 -0.001 0.000 0.260 112 Q C -0.833 174.938 176.000 -0.382 0.000 0.974 112 Q CA -0.706 54.675 55.803 -0.704 0.000 0.876 112 Q CB 1.970 30.199 28.738 -0.848 0.000 1.297 112 Q HN 0.338 nan 8.270 nan 0.000 0.446 113 V N 3.511 123.251 119.914 -0.289 0.000 2.686 113 V HA 0.038 4.158 4.120 -0.001 0.000 0.295 113 V C 0.297 176.293 176.094 -0.163 0.000 1.055 113 V CA -0.260 61.990 62.300 -0.084 0.000 1.050 113 V CB 1.333 33.155 31.823 -0.001 0.000 0.984 113 V HN 0.808 nan 8.190 nan 0.000 0.482 114 Q N 6.091 125.830 119.800 -0.101 0.000 2.255 114 Q HA 0.119 4.459 4.340 -0.001 0.000 0.280 114 Q C -2.192 173.732 176.000 -0.126 0.000 1.068 114 Q CA -1.204 54.534 55.803 -0.109 0.000 0.911 114 Q CB 1.018 29.713 28.738 -0.071 0.000 1.157 114 Q HN 0.498 nan 8.270 nan 0.000 0.380 115 P HA -0.041 nan 4.420 nan 0.000 0.274 115 P C -0.953 176.249 177.300 -0.163 0.000 1.246 115 P CA -0.029 62.889 63.100 -0.303 0.000 0.795 115 P CB 0.290 31.667 31.700 -0.538 0.000 1.006 116 Y N -2.610 117.758 120.300 0.112 0.000 3.721 116 Y HA -0.218 4.332 4.550 -0.001 0.000 0.218 116 Y C 0.428 176.348 175.900 0.034 0.000 1.188 116 Y CA 0.651 58.828 58.100 0.128 0.000 1.607 116 Y CB -2.818 35.656 38.460 0.025 0.000 1.496 116 Y HN 0.408 nan 8.280 nan 0.000 0.626 117 N N 0.354 119.057 118.700 0.005 0.000 2.577 117 N HA 0.190 4.930 4.740 -0.001 0.000 0.275 117 N C 0.754 176.043 175.510 -0.369 0.000 1.091 117 N CA -0.157 52.823 53.050 -0.115 0.000 0.843 117 N CB 1.172 39.611 38.487 -0.079 0.000 1.295 117 N HN 0.470 nan 8.380 nan 0.000 0.530 118 Q N 2.566 122.044 119.800 -0.536 0.000 2.050 118 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 118 Q C 1.415 177.171 176.000 -0.408 0.000 0.980 118 Q CA 2.275 57.605 55.803 -0.788 0.000 0.840 118 Q CB -0.210 28.229 28.738 -0.498 0.000 0.898 118 Q HN 0.757 nan 8.270 nan 0.000 0.424 119 G N -0.039 108.611 108.800 -0.249 0.000 2.432 119 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 119 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 119 G C 1.401 176.227 174.900 -0.123 0.000 1.135 119 G CA 0.785 45.781 45.100 -0.173 0.000 0.767 119 G HN 0.497 nan 8.290 nan 0.000 0.550 120 A N 0.422 123.166 122.820 -0.127 0.000 1.898 120 A HA 0.110 4.429 4.320 -0.001 0.000 0.216 120 A C 2.312 179.887 177.584 -0.016 0.000 1.181 120 A CA 1.567 53.571 52.037 -0.056 0.000 0.620 120 A CB -0.406 18.552 19.000 -0.071 0.000 0.819 120 A HN 0.414 nan 8.150 nan 0.000 0.442 121 L N -0.008 121.156 121.223 -0.097 0.000 2.017 121 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 121 L C 2.278 179.124 176.870 -0.040 0.000 1.073 121 L CA 1.690 56.497 54.840 -0.055 0.000 0.745 121 L CB -0.556 41.436 42.059 -0.112 0.000 0.894 121 L HN 0.403 nan 8.230 nan 0.000 0.432 122 L N -1.839 119.299 121.223 -0.143 0.000 2.083 122 L HA -0.256 4.084 4.340 -0.001 0.000 0.209 122 L C 2.544 179.359 176.870 -0.093 0.000 1.083 122 L CA 1.605 56.290 54.840 -0.258 0.000 0.752 122 L CB -0.885 40.855 42.059 -0.532 0.000 0.899 122 L HN 0.346 nan 8.230 nan 0.000 0.433 123 Y N 0.645 120.875 120.300 -0.117 0.000 2.224 123 Y HA -0.257 4.292 4.550 -0.001 0.000 0.289 123 Y C 2.808 178.698 175.900 -0.016 0.000 1.146 123 Y CA 1.756 59.829 58.100 -0.045 0.000 1.182 123 Y CB -0.078 38.348 38.460 -0.056 0.000 0.983 123 Y HN 0.063 nan 8.280 nan 0.000 0.524 124 S N 0.416 116.117 115.700 0.001 0.000 2.368 124 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 124 S C 2.001 176.552 174.600 -0.082 0.000 1.030 124 S CA 1.713 59.831 58.200 -0.137 0.000 0.999 124 S CB -0.493 62.666 63.200 -0.068 0.000 0.844 124 S HN 0.487 nan 8.310 nan 0.000 0.459 125 I N 1.789 122.406 120.570 0.078 0.000 2.286 125 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 125 I C 2.589 178.933 176.117 0.378 0.000 1.115 125 I CA 1.038 62.493 61.300 0.259 0.000 1.392 125 I CB -0.444 37.769 38.000 0.356 0.000 1.065 125 I HN 0.252 nan 8.210 nan 0.000 0.418 126 A N 0.641 123.608 122.820 0.245 0.000 2.070 126 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 126 A C 1.928 179.625 177.584 0.188 0.000 1.159 126 A CA 2.015 54.151 52.037 0.165 0.000 0.656 126 A CB -0.824 18.200 19.000 0.040 0.000 0.800 126 A HN 0.531 nan 8.150 nan 0.000 0.453 127 N N -1.081 117.666 118.700 0.078 0.000 2.409 127 N HA 0.077 4.817 4.740 -0.001 0.000 0.174 127 N C 0.221 175.752 175.510 0.034 0.000 1.037 127 N CA 0.735 53.813 53.050 0.046 0.000 0.898 127 N CB 0.200 38.563 38.487 -0.207 0.000 1.010 127 N HN 0.779 nan 8.380 nan 0.000 0.445 128 Q N -1.187 118.547 119.800 -0.112 0.000 2.848 128 Q HA 0.306 4.646 4.340 -0.001 0.000 0.288 128 Q C -3.365 172.353 176.000 -0.470 0.000 0.907 128 Q CA -1.622 53.790 55.803 -0.652 0.000 0.792 128 Q CB 1.142 29.615 28.738 -0.442 0.000 1.534 128 Q HN -0.237 nan 8.270 nan 0.000 0.419 129 P HA 0.099 nan 4.420 nan 0.000 0.265 129 P C -0.917 176.366 177.300 -0.028 0.000 1.187 129 P CA 0.019 63.015 63.100 -0.175 0.000 0.766 129 P CB 0.626 32.230 31.700 -0.160 0.000 0.820 130 V N 2.021 121.983 119.914 0.080 0.000 2.769 130 V HA 0.397 4.517 4.120 -0.001 0.000 0.312 130 V C 0.210 176.397 176.094 0.155 0.000 1.061 130 V CA -0.625 61.762 62.300 0.146 0.000 0.931 130 V CB 2.065 33.985 31.823 0.162 0.000 1.010 130 V HN 0.499 nan 8.190 nan 0.000 0.433 131 S N 2.379 118.192 115.700 0.189 0.000 2.545 131 S HA 0.669 5.139 4.470 -0.001 0.000 0.275 131 S C -0.762 173.953 174.600 0.192 0.000 1.299 131 S CA -0.223 58.082 58.200 0.175 0.000 1.048 131 S CB 1.019 64.343 63.200 0.207 0.000 0.938 131 S HN 0.597 nan 8.310 nan 0.000 0.496 132 V N 4.852 124.854 119.914 0.148 0.000 3.049 132 V HA 0.658 4.777 4.120 -0.001 0.000 0.309 132 V C -0.596 175.561 176.094 0.105 0.000 1.148 132 V CA -0.519 61.869 62.300 0.147 0.000 0.990 132 V CB 2.484 34.396 31.823 0.148 0.000 1.039 132 V HN 0.941 nan 8.190 nan 0.000 0.430 133 V N 3.216 123.194 119.914 0.107 0.000 2.994 133 V HA 0.964 5.083 4.120 -0.001 0.000 0.318 133 V C -0.873 175.243 176.094 0.036 0.000 1.085 133 V CA -0.743 61.596 62.300 0.065 0.000 0.998 133 V CB 1.565 33.451 31.823 0.105 0.000 1.063 133 V HN 1.039 nan 8.190 nan 0.000 0.447 134 L N -0.957 120.259 121.223 -0.011 0.000 2.720 134 L HA 0.575 4.915 4.340 -0.001 0.000 0.261 134 L C -0.652 176.151 176.870 -0.111 0.000 1.046 134 L CA -0.872 53.933 54.840 -0.058 0.000 0.886 134 L CB 1.842 43.845 42.059 -0.093 0.000 1.493 134 L HN 0.852 nan 8.230 nan 0.000 0.407 135 Q N 0.648 120.365 119.800 -0.138 0.000 2.314 135 Q HA 0.666 5.005 4.340 -0.001 0.000 0.257 135 Q C -0.081 175.711 176.000 -0.347 0.000 0.975 135 Q CA 0.339 56.057 55.803 -0.141 0.000 0.933 135 Q CB 1.484 30.186 28.738 -0.060 0.000 1.195 135 Q HN 0.960 nan 8.270 nan 0.000 0.426 136 A N 3.490 126.092 122.820 -0.363 0.000 2.469 136 A HA 0.341 4.661 4.320 -0.001 0.000 0.245 136 A C 1.353 178.887 177.584 -0.083 0.000 1.221 136 A CA 0.587 52.255 52.037 -0.615 0.000 0.946 136 A CB 0.368 18.963 19.000 -0.676 0.000 1.049 136 A HN 0.779 nan 8.150 nan 0.000 0.529 137 A N 0.247 123.055 122.820 -0.021 0.000 2.014 137 A HA 0.379 4.699 4.320 -0.001 0.000 0.218 137 A C 1.547 179.196 177.584 0.108 0.000 1.163 137 A CA 0.930 52.998 52.037 0.051 0.000 0.652 137 A CB -0.775 18.242 19.000 0.029 0.000 0.808 137 A HN 0.756 nan 8.150 nan 0.000 0.449 138 G N -0.095 108.795 108.800 0.150 0.000 2.441 138 G HA2 0.319 4.278 3.960 -0.001 0.000 0.243 138 G HA3 0.319 4.278 3.960 -0.001 0.000 0.243 138 G C 0.702 175.747 174.900 0.240 0.000 1.281 138 G CA 0.122 45.333 45.100 0.185 0.000 0.854 138 G HN 0.589 nan 8.290 nan 0.000 0.560 139 K N 0.678 121.192 120.400 0.190 0.000 2.360 139 K HA -0.066 4.254 4.320 -0.001 0.000 0.201 139 K C 1.002 177.757 176.600 0.258 0.000 1.046 139 K CA 1.419 57.823 56.287 0.195 0.000 0.945 139 K CB 0.223 32.802 32.500 0.131 0.000 0.750 139 K HN 0.444 nan 8.250 nan 0.000 0.464 140 D N 0.663 121.249 120.400 0.311 0.000 2.117 140 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 140 D C 1.621 178.223 176.300 0.502 0.000 0.987 140 D CA 1.120 55.364 54.000 0.406 0.000 0.829 140 D CB -0.138 40.933 40.800 0.452 0.000 0.961 140 D HN 0.253 nan 8.370 nan 0.000 0.460 141 F N 1.983 122.133 119.950 0.333 0.000 2.146 141 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 141 F C 2.577 178.619 175.800 0.403 0.000 1.096 141 F CA 1.262 59.315 58.000 0.088 0.000 1.275 141 F CB -0.014 39.031 39.000 0.074 0.000 1.008 141 F HN -0.144 nan 8.300 nan 0.000 0.480 142 Q N -0.490 119.656 119.800 0.578 0.000 2.084 142 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 142 Q C 1.580 177.885 176.000 0.508 0.000 0.978 142 Q CA 1.120 57.261 55.803 0.563 0.000 0.844 142 Q CB -0.312 28.587 28.738 0.269 0.000 0.898 142 Q HN 0.311 nan 8.270 nan 0.000 0.426 143 L N 0.350 121.758 121.223 0.309 0.000 2.645 143 L HA 0.057 4.396 4.340 -0.001 0.000 0.234 143 L C 0.049 176.965 176.870 0.076 0.000 1.165 143 L CA 0.041 54.987 54.840 0.177 0.000 0.944 143 L CB -1.104 41.031 42.059 0.127 0.000 1.149 143 L HN 0.156 nan 8.230 nan 0.000 0.446 144 Y N 1.394 121.619 120.300 -0.126 0.000 2.721 144 Y HA -0.022 4.528 4.550 -0.001 0.000 0.329 144 Y C 1.589 177.162 175.900 -0.545 0.000 1.211 144 Y CA 0.288 58.155 58.100 -0.388 0.000 1.512 144 Y CB 0.333 38.349 38.460 -0.740 0.000 1.249 144 Y HN 0.381 nan 8.280 nan 0.000 0.549 145 R N 3.401 123.363 120.500 -0.896 0.000 2.476 145 R HA 0.590 4.930 4.340 -0.001 0.000 0.276 145 R C 0.093 175.841 176.300 -0.921 0.000 0.941 145 R CA 0.262 55.892 56.100 -0.783 0.000 1.088 145 R CB 0.444 30.514 30.300 -0.384 0.000 1.216 145 R HN 0.847 nan 8.270 nan 0.000 0.533 146 G N -0.896 107.077 108.800 -1.380 0.000 2.352 146 G HA2 0.389 4.348 3.960 -0.001 0.000 0.302 146 G HA3 0.389 4.348 3.960 -0.001 0.000 0.302 146 G C -0.369 174.301 174.900 -0.383 0.000 1.370 146 G CA -0.207 44.415 45.100 -0.795 0.000 0.918 146 G HN 0.731 nan 8.290 nan 0.000 0.610 147 G N -1.396 107.365 108.800 -0.066 0.000 2.685 147 G HA2 0.207 4.167 3.960 -0.001 0.000 0.387 147 G HA3 0.207 4.167 3.960 -0.001 0.000 0.387 147 G C -0.372 174.662 174.900 0.224 0.000 1.324 147 G CA -0.245 44.896 45.100 0.068 0.000 0.878 147 G HN 1.363 nan 8.290 nan 0.000 0.527 148 I N 0.652 121.325 120.570 0.172 0.000 2.325 148 I HA 0.381 4.550 4.170 -0.001 0.000 0.291 148 I C 0.233 176.501 176.117 0.251 0.000 1.019 148 I CA -0.404 61.009 61.300 0.190 0.000 1.302 148 I CB 0.985 39.072 38.000 0.145 0.000 1.401 148 I HN 0.468 nan 8.210 nan 0.000 0.485 149 F N 7.915 127.927 119.950 0.102 0.000 2.420 149 F HA 0.268 4.795 4.527 -0.001 0.000 0.352 149 F C 0.844 176.698 175.800 0.089 0.000 1.108 149 F CA -0.371 57.679 58.000 0.083 0.000 1.162 149 F CB 1.111 40.045 39.000 -0.110 0.000 1.118 149 F HN 0.273 nan 8.300 nan 0.000 0.510 150 V N 3.253 122.924 119.914 -0.405 0.000 3.528 150 V HA 0.709 4.829 4.120 -0.001 0.000 0.294 150 V C 0.736 176.556 176.094 -0.456 0.000 1.404 150 V CA 0.463 62.594 62.300 -0.282 0.000 1.065 150 V CB -0.559 31.186 31.823 -0.130 0.000 0.904 150 V HN 1.363 nan 8.190 nan 0.000 0.435 151 G N 1.133 109.295 108.800 -1.063 0.000 2.384 151 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.204 151 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.204 151 G C -2.970 171.664 174.900 -0.444 0.000 1.237 151 G CA -0.345 44.344 45.100 -0.686 0.000 1.060 151 G HN 0.438 nan 8.290 nan 0.000 0.514 152 P HA 0.503 nan 4.420 nan 0.000 0.271 152 P C 0.129 177.482 177.300 0.088 0.000 1.216 152 P CA 0.665 63.751 63.100 -0.023 0.000 0.771 152 P CB 0.553 32.263 31.700 0.017 0.000 0.864 153 c N 0.382 119.031 118.600 0.081 0.000 3.239 153 c HA 0.828 5.398 4.570 -0.001 0.000 0.329 153 c C 0.552 174.682 174.090 0.066 0.000 1.252 153 c CA -0.537 55.873 56.329 0.135 0.000 1.323 153 c CB 1.544 44.206 42.510 0.253 0.000 1.663 153 c HN 0.660 nan 8.230 nan 0.000 0.487 154 G N 0.912 109.738 108.800 0.043 0.000 2.543 154 G HA2 0.498 4.457 3.960 -0.001 0.000 0.267 154 G HA3 0.498 4.457 3.960 -0.001 0.000 0.267 154 G C 0.394 175.275 174.900 -0.030 0.000 1.406 154 G CA 0.126 45.225 45.100 -0.002 0.000 1.048 154 G HN 1.209 nan 8.290 nan 0.000 0.548 155 N N -0.982 117.660 118.700 -0.097 0.000 2.275 155 N HA 0.067 4.807 4.740 -0.001 0.000 0.236 155 N C -0.349 175.093 175.510 -0.113 0.000 1.154 155 N CA -0.262 52.700 53.050 -0.146 0.000 0.866 155 N CB 0.614 38.873 38.487 -0.380 0.000 1.093 155 N HN 0.238 nan 8.380 nan 0.000 0.515 156 K N 1.491 121.852 120.400 -0.064 0.000 2.307 156 K HA 0.132 4.451 4.320 -0.001 0.000 0.240 156 K C 0.314 176.905 176.600 -0.014 0.000 1.214 156 K CA -0.436 55.830 56.287 -0.036 0.000 1.149 156 K CB 0.445 32.932 32.500 -0.022 0.000 1.668 156 K HN 0.187 nan 8.250 nan 0.000 0.314 157 V N -0.207 119.705 119.914 -0.003 0.000 2.694 157 V HA 0.030 4.149 4.120 -0.001 0.000 0.306 157 V C 0.472 176.588 176.094 0.037 0.000 1.054 157 V CA 0.269 62.578 62.300 0.015 0.000 1.161 157 V CB 0.745 32.595 31.823 0.045 0.000 0.916 157 V HN 0.776 nan 8.190 nan 0.000 0.490 158 D N 1.040 121.463 120.400 0.040 0.000 2.480 158 D HA 0.136 4.776 4.640 -0.001 0.000 0.276 158 D C -0.049 176.331 176.300 0.133 0.000 1.294 158 D CA 0.162 54.204 54.000 0.069 0.000 0.829 158 D CB -0.421 40.406 40.800 0.044 0.000 1.242 158 D HN 0.792 nan 8.370 nan 0.000 0.513 159 H N 0.722 119.773 119.070 -0.032 0.000 2.934 159 H HA 0.739 5.295 4.556 -0.001 0.000 0.340 159 H C -1.332 173.974 175.328 -0.037 0.000 1.008 159 H CA -0.487 55.531 56.048 -0.050 0.000 1.317 159 H CB 1.757 31.422 29.762 -0.162 0.000 1.670 159 H HN 0.168 nan 8.280 nan 0.000 0.516 160 A N 4.276 126.912 122.820 -0.308 0.000 2.301 160 A HA 0.717 5.037 4.320 -0.001 0.000 0.312 160 A C -0.742 176.613 177.584 -0.381 0.000 1.182 160 A CA -0.341 51.583 52.037 -0.187 0.000 0.826 160 A CB 0.814 19.809 19.000 -0.008 0.000 1.134 160 A HN 0.526 nan 8.150 nan 0.000 0.501 161 V N 0.171 119.959 119.914 -0.210 0.000 3.112 161 V HA 0.873 4.993 4.120 -0.001 0.000 0.310 161 V C -0.580 175.491 176.094 -0.038 0.000 1.364 161 V CA 0.084 62.269 62.300 -0.192 0.000 1.058 161 V CB 2.376 34.075 31.823 -0.207 0.000 1.079 161 V HN 1.576 nan 8.190 nan 0.000 0.463 162 A N 0.830 123.653 122.820 0.007 0.000 2.393 162 A HA 0.945 5.264 4.320 -0.001 0.000 0.306 162 A C -0.567 177.093 177.584 0.128 0.000 1.050 162 A CA -0.055 52.025 52.037 0.071 0.000 0.724 162 A CB 1.609 20.647 19.000 0.063 0.000 1.248 162 A HN 1.636 nan 8.150 nan 0.000 0.424 163 A N 1.292 124.210 122.820 0.164 0.000 2.274 163 A HA 0.554 4.873 4.320 -0.001 0.000 0.309 163 A C 0.560 178.299 177.584 0.259 0.000 1.226 163 A CA 0.148 52.318 52.037 0.223 0.000 0.853 163 A CB 0.198 19.336 19.000 0.229 0.000 1.146 163 A HN 1.949 nan 8.150 nan 0.000 0.518 164 V N 0.386 120.493 119.914 0.322 0.000 3.176 164 V HA 0.682 4.801 4.120 -0.001 0.000 0.332 164 V C 0.482 176.829 176.094 0.422 0.000 1.414 164 V CA 0.425 62.973 62.300 0.414 0.000 1.133 164 V CB -0.660 31.393 31.823 0.385 0.000 1.088 164 V HN 1.608 nan 8.190 nan 0.000 0.473 165 G N 0.048 109.041 108.800 0.320 0.000 2.320 165 G HA2 0.570 4.530 3.960 -0.001 0.000 0.296 165 G HA3 0.570 4.530 3.960 -0.001 0.000 0.296 165 G C -1.632 173.397 174.900 0.214 0.000 1.306 165 G CA -0.025 45.159 45.100 0.139 0.000 0.836 165 G HN 1.150 nan 8.290 nan 0.000 0.517 166 Y N -2.582 117.740 120.300 0.037 0.000 2.713 166 Y HA 0.846 5.396 4.550 -0.001 0.000 0.335 166 Y C 0.094 175.708 175.900 -0.476 0.000 1.222 166 Y CA -0.773 57.225 58.100 -0.170 0.000 1.061 166 Y CB 0.873 39.250 38.460 -0.138 0.000 1.314 166 Y HN 1.518 nan 8.280 nan 0.000 0.453 167 G N -0.425 107.890 108.800 -0.807 0.000 3.022 167 G HA2 0.564 4.524 3.960 -0.001 0.000 0.284 167 G HA3 0.564 4.524 3.960 -0.001 0.000 0.284 167 G C -2.767 171.774 174.900 -0.599 0.000 1.375 167 G CA -2.007 42.519 45.100 -0.957 0.000 0.902 167 G HN 0.366 nan 8.290 nan 0.000 0.538 168 P HA -0.034 nan 4.420 nan 0.000 0.218 168 P C 0.857 178.078 177.300 -0.132 0.000 1.148 168 P CA 1.636 64.576 63.100 -0.265 0.000 0.822 168 P CB 0.047 31.620 31.700 -0.212 0.000 0.784 169 N N -3.394 115.259 118.700 -0.078 0.000 2.241 169 N HA 0.143 4.882 4.740 -0.001 0.000 0.238 169 N C -0.364 175.257 175.510 0.185 0.000 1.244 169 N CA -0.620 52.472 53.050 0.071 0.000 0.880 169 N CB 0.172 38.740 38.487 0.136 0.000 1.179 169 N HN 0.171 nan 8.380 nan 0.000 0.513 170 Y N -1.685 118.680 120.300 0.109 0.000 2.656 170 Y HA 0.606 5.156 4.550 -0.001 0.000 0.334 170 Y C -1.874 174.140 175.900 0.189 0.000 1.179 170 Y CA -1.559 56.630 58.100 0.148 0.000 1.050 170 Y CB 1.050 39.600 38.460 0.151 0.000 1.308 170 Y HN -0.210 nan 8.280 nan 0.000 0.456 171 I N 2.710 123.528 120.570 0.412 0.000 2.474 171 I HA 0.360 4.529 4.170 -0.001 0.000 0.294 171 I C -1.285 175.121 176.117 0.482 0.000 1.005 171 I CA -1.104 60.424 61.300 0.379 0.000 1.113 171 I CB 2.016 40.199 38.000 0.305 0.000 1.289 171 I HN 0.619 nan 8.210 nan 0.000 0.436 172 L N 8.012 129.516 121.223 0.468 0.000 2.265 172 L HA 0.542 4.881 4.340 -0.001 0.000 0.288 172 L C -0.808 176.274 176.870 0.354 0.000 1.058 172 L CA 0.261 55.346 54.840 0.409 0.000 0.809 172 L CB 0.572 42.862 42.059 0.385 0.000 1.179 172 L HN 0.377 nan 8.230 nan 0.000 0.429 173 I N 4.894 125.668 120.570 0.340 0.000 2.465 173 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 173 I C -0.281 175.988 176.117 0.254 0.000 1.014 173 I CA -0.785 60.681 61.300 0.278 0.000 1.093 173 I CB 1.759 39.882 38.000 0.205 0.000 1.267 173 I HN 0.545 nan 8.210 nan 0.000 0.431 174 K N 5.243 125.714 120.400 0.119 0.000 2.284 174 K HA 0.226 4.546 4.320 -0.001 0.000 0.287 174 K C -0.421 176.057 176.600 -0.203 0.000 1.081 174 K CA -0.339 55.816 56.287 -0.221 0.000 0.910 174 K CB 0.498 32.942 32.500 -0.092 0.000 1.088 174 K HN 0.464 nan 8.250 nan 0.000 0.478 175 N N 0.904 119.442 118.700 -0.270 0.000 2.476 175 N HA 0.170 4.909 4.740 -0.001 0.000 0.276 175 N C -0.549 174.771 175.510 -0.317 0.000 1.204 175 N CA -0.518 52.326 53.050 -0.343 0.000 0.974 175 N CB 1.372 39.536 38.487 -0.537 0.000 1.204 175 N HN 0.492 nan 8.380 nan 0.000 0.543 176 S N -0.728 114.743 115.700 -0.382 0.000 2.581 176 S HA 0.343 4.812 4.470 -0.001 0.000 0.245 176 S C -0.314 174.218 174.600 -0.113 0.000 1.115 176 S CA -0.826 57.194 58.200 -0.300 0.000 1.093 176 S CB -0.361 62.548 63.200 -0.484 0.000 0.853 176 S HN 0.396 nan 8.310 nan 0.000 0.479 177 W N 1.432 122.574 121.300 -0.263 0.000 2.879 177 W HA 0.782 5.442 4.660 -0.001 0.000 0.491 177 W C 1.204 177.664 176.519 -0.099 0.000 1.615 177 W CA -0.905 56.297 57.345 -0.237 0.000 1.532 177 W CB -0.367 28.851 29.460 -0.403 0.000 2.340 177 W HN 0.279 nan 8.180 nan 0.000 0.706 178 G N -0.315 108.615 108.800 0.216 0.000 2.516 178 G HA2 0.292 4.251 3.960 -0.001 0.000 0.276 178 G HA3 0.292 4.251 3.960 -0.001 0.000 0.276 178 G C 0.669 175.671 174.900 0.171 0.000 1.390 178 G CA 0.429 45.616 45.100 0.145 0.000 1.050 178 G HN 0.372 nan 8.290 nan 0.000 0.519 179 T N -3.187 111.444 114.554 0.129 0.000 3.118 179 T HA 0.097 4.446 4.350 -0.001 0.000 0.260 179 T C 2.008 176.794 174.700 0.144 0.000 1.139 179 T CA 1.066 63.247 62.100 0.135 0.000 1.085 179 T CB 0.172 69.103 68.868 0.104 0.000 0.934 179 T HN 0.579 nan 8.240 nan 0.000 0.518 180 G N -0.118 108.771 108.800 0.149 0.000 2.880 180 G HA2 0.177 4.136 3.960 -0.001 0.000 0.209 180 G HA3 0.177 4.136 3.960 -0.001 0.000 0.209 180 G C 0.021 175.024 174.900 0.171 0.000 1.157 180 G CA -0.739 44.434 45.100 0.123 0.000 0.779 180 G HN 0.622 nan 8.290 nan 0.000 0.539 181 W N 1.211 122.559 121.300 0.079 0.000 2.376 181 W HA 0.490 5.150 4.660 -0.001 0.000 0.322 181 W C 1.030 177.606 176.519 0.095 0.000 1.160 181 W CA 0.612 58.023 57.345 0.110 0.000 1.218 181 W CB 0.972 30.574 29.460 0.238 0.000 1.205 181 W HN 0.503 nan 8.180 nan 0.000 0.559 182 G N 3.497 111.807 108.800 -0.816 0.000 2.582 182 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.288 182 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.288 182 G C -0.269 174.434 174.900 -0.327 0.000 1.247 182 G CA 0.341 44.953 45.100 -0.812 0.000 0.972 182 G HN 0.698 nan 8.290 nan 0.000 0.557 183 E N 2.181 122.328 120.200 -0.088 0.000 2.069 183 E HA 0.348 4.698 4.350 -0.001 0.000 0.254 183 E C 0.291 176.985 176.600 0.156 0.000 1.088 183 E CA 0.206 56.612 56.400 0.010 0.000 1.017 183 E CB -0.758 28.977 29.700 0.059 0.000 1.226 183 E HN 0.544 nan 8.360 nan 0.000 0.458 184 N N 1.315 120.085 118.700 0.116 0.000 2.735 184 N HA -0.268 4.471 4.740 -0.001 0.000 0.248 184 N C 0.692 176.365 175.510 0.272 0.000 1.083 184 N CA 0.059 53.216 53.050 0.179 0.000 0.703 184 N CB -0.719 37.873 38.487 0.175 0.000 1.005 184 N HN 0.768 nan 8.380 nan 0.000 0.550 185 G N -2.296 106.658 108.800 0.256 0.000 2.176 185 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.232 185 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.232 185 G C -0.185 174.765 174.900 0.083 0.000 0.986 185 G CA 0.347 45.577 45.100 0.215 0.000 0.643 185 G HN 0.445 nan 8.290 nan 0.000 0.522 186 Y N -0.429 120.015 120.300 0.240 0.000 2.567 186 Y HA 0.847 5.397 4.550 -0.001 0.000 0.333 186 Y C 0.389 176.401 175.900 0.187 0.000 1.106 186 Y CA -1.254 56.970 58.100 0.207 0.000 1.157 186 Y CB 1.660 40.197 38.460 0.128 0.000 1.277 186 Y HN 0.126 nan 8.280 nan 0.000 0.490 187 I N 1.730 122.467 120.570 0.277 0.000 2.644 187 I HA 0.382 4.552 4.170 -0.001 0.000 0.291 187 I C -1.430 174.725 176.117 0.063 0.000 1.180 187 I CA -0.956 60.325 61.300 -0.032 0.000 1.040 187 I CB 1.900 39.721 38.000 -0.299 0.000 1.255 187 I HN 0.706 nan 8.210 nan 0.000 0.422 188 R N 7.635 128.153 120.500 0.030 0.000 2.246 188 R HA 0.612 4.952 4.340 -0.001 0.000 0.332 188 R C -0.623 175.768 176.300 0.152 0.000 0.974 188 R CA -0.640 55.511 56.100 0.085 0.000 0.837 188 R CB 1.559 31.749 30.300 -0.183 0.000 1.145 188 R HN 0.433 nan 8.270 nan 0.000 0.467 189 I N 3.016 123.736 120.570 0.250 0.000 2.359 189 I HA 0.185 4.354 4.170 -0.001 0.000 0.294 189 I C 0.719 177.010 176.117 0.290 0.000 0.987 189 I CA -0.916 60.555 61.300 0.285 0.000 1.225 189 I CB 1.340 39.511 38.000 0.286 0.000 1.366 189 I HN 0.317 nan 8.210 nan 0.000 0.466 190 K N 6.979 127.523 120.400 0.240 0.000 2.524 190 K HA -0.011 4.308 4.320 -0.001 0.000 0.279 190 K C 0.054 176.766 176.600 0.186 0.000 0.993 190 K CA 0.397 56.802 56.287 0.196 0.000 1.030 190 K CB 0.572 33.145 32.500 0.123 0.000 0.891 190 K HN 0.757 nan 8.250 nan 0.000 0.488 191 R N 0.544 121.151 120.500 0.178 0.000 2.912 191 R HA 0.598 4.937 4.340 -0.001 0.000 0.262 191 R C 0.429 176.806 176.300 0.128 0.000 1.057 191 R CA -0.229 55.982 56.100 0.185 0.000 0.981 191 R CB 0.818 31.219 30.300 0.169 0.000 1.201 191 R HN 0.550 nan 8.270 nan 0.000 0.484 192 G N -0.057 108.821 108.800 0.130 0.000 2.137 192 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.237 192 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.237 192 G C 0.502 175.445 174.900 0.072 0.000 1.002 192 G CA 0.539 45.683 45.100 0.073 0.000 0.702 192 G HN 0.632 nan 8.290 nan 0.000 0.515 193 T N -0.425 114.186 114.554 0.095 0.000 3.055 193 T HA 0.362 4.711 4.350 -0.001 0.000 0.265 193 T C 2.309 177.047 174.700 0.065 0.000 1.111 193 T CA 2.337 64.481 62.100 0.073 0.000 1.118 193 T CB -0.389 68.524 68.868 0.077 0.000 0.909 193 T HN 2.058 nan 8.240 nan 0.000 0.501 194 G N 1.677 110.524 108.800 0.079 0.000 2.225 194 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 194 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 194 G C 0.207 175.143 174.900 0.060 0.000 0.988 194 G CA 0.177 45.311 45.100 0.057 0.000 0.625 194 G HN 0.581 nan 8.290 nan 0.000 0.527 195 N N 0.861 119.609 118.700 0.080 0.000 2.442 195 N HA 0.458 5.198 4.740 -0.001 0.000 0.265 195 N C 1.366 176.943 175.510 0.112 0.000 1.138 195 N CA 0.831 53.921 53.050 0.067 0.000 0.956 195 N CB 1.304 39.840 38.487 0.082 0.000 1.067 195 N HN 0.140 nan 8.380 nan 0.000 0.474 196 S N 3.622 119.330 115.700 0.014 0.000 2.406 196 S HA -0.097 4.372 4.470 -0.001 0.000 0.228 196 S C 1.180 175.913 174.600 0.222 0.000 1.020 196 S CA 0.816 59.059 58.200 0.072 0.000 0.965 196 S CB -0.317 62.788 63.200 -0.158 0.000 0.798 196 S HN 0.637 nan 8.310 nan 0.000 0.488 197 Y N 1.817 122.220 120.300 0.172 0.000 2.333 197 Y HA 0.219 4.768 4.550 -0.001 0.000 0.290 197 Y C 1.759 177.609 175.900 -0.084 0.000 1.144 197 Y CA 0.314 58.528 58.100 0.190 0.000 1.228 197 Y CB -0.948 37.552 38.460 0.067 0.000 0.985 197 Y HN 0.467 nan 8.280 nan 0.000 0.542 198 G N -0.619 108.071 108.800 -0.183 0.000 2.712 198 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.686 198 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.686 198 G C -0.847 173.897 174.900 -0.261 0.000 1.321 198 G CA -0.744 43.880 45.100 -0.794 0.000 0.813 198 G HN 0.070 nan 8.290 nan 0.000 0.599 199 V N 1.237 121.055 119.914 -0.160 0.000 2.599 199 V HA 0.266 4.386 4.120 -0.001 0.000 0.300 199 V C 1.936 178.049 176.094 0.033 0.000 1.034 199 V CA 0.907 63.204 62.300 -0.005 0.000 1.115 199 V CB 0.397 32.254 31.823 0.057 0.000 0.934 199 V HN 2.109 nan 8.190 nan 0.000 0.485 200 c N 3.308 121.948 118.600 0.067 0.000 4.297 200 c HA -0.171 4.399 4.570 -0.001 0.000 0.290 200 c C 1.593 175.687 174.090 0.005 0.000 1.444 200 c CA 0.586 56.955 56.329 0.066 0.000 1.982 200 c CB -2.458 40.137 42.510 0.142 0.000 1.276 200 c HN 2.060 nan 8.230 nan 0.000 0.797 201 G N -0.978 107.819 108.800 -0.005 0.000 2.137 201 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.237 201 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.237 201 G C 0.406 175.317 174.900 0.018 0.000 1.002 201 G CA 0.443 45.557 45.100 0.024 0.000 0.702 201 G HN 1.103 nan 8.290 nan 0.000 0.515 202 L N -0.599 120.575 121.223 -0.083 0.000 2.261 202 L HA 0.113 4.452 4.340 -0.001 0.000 0.216 202 L C 1.992 178.910 176.870 0.080 0.000 1.114 202 L CA 1.793 56.608 54.840 -0.042 0.000 0.777 202 L CB -0.310 41.709 42.059 -0.066 0.000 0.910 202 L HN 0.388 nan 8.230 nan 0.000 0.440 203 Y N -1.619 118.756 120.300 0.125 0.000 2.532 203 Y HA 0.221 4.770 4.550 -0.001 0.000 0.283 203 Y C 2.208 178.042 175.900 -0.109 0.000 1.181 203 Y CA -0.149 57.976 58.100 0.041 0.000 1.256 203 Y CB -1.626 36.884 38.460 0.083 0.000 1.112 203 Y HN 0.051 nan 8.280 nan 0.000 0.521 204 T N -1.093 113.495 114.554 0.057 0.000 2.737 204 T HA -0.092 4.257 4.350 -0.001 0.000 0.265 204 T C 0.693 175.315 174.700 -0.130 0.000 1.038 204 T CA 1.615 63.667 62.100 -0.080 0.000 1.144 204 T CB -0.094 68.844 68.868 0.117 0.000 0.866 204 T HN 0.185 nan 8.240 nan 0.000 0.434 205 S N 0.535 116.240 115.700 0.008 0.000 2.653 205 S HA 0.499 4.968 4.470 -0.001 0.000 0.268 205 S C -1.481 173.193 174.600 0.124 0.000 1.153 205 S CA -0.700 57.529 58.200 0.048 0.000 1.036 205 S CB 0.981 64.317 63.200 0.227 0.000 1.103 205 S HN 0.160 nan 8.310 nan 0.000 0.466 206 S N 3.993 119.660 115.700 -0.055 0.000 2.532 206 S HA 0.802 5.271 4.470 -0.001 0.000 0.299 206 S C -1.375 173.152 174.600 -0.122 0.000 1.105 206 S CA -0.474 57.758 58.200 0.053 0.000 1.018 206 S CB 0.797 64.031 63.200 0.057 0.000 1.021 206 S HN 0.568 nan 8.310 nan 0.000 0.483 207 F N 1.937 121.958 119.950 0.118 0.000 2.577 207 F HA 0.699 5.226 4.527 -0.001 0.000 0.318 207 F C -0.549 175.330 175.800 0.131 0.000 1.065 207 F CA -0.936 57.102 58.000 0.063 0.000 0.929 207 F CB 1.572 40.625 39.000 0.088 0.000 1.237 207 F HN 0.663 nan 8.300 nan 0.000 0.468 208 Y N -0.060 120.366 120.300 0.210 0.000 2.534 208 Y HA 0.734 5.284 4.550 -0.001 0.000 0.345 208 Y C -3.324 172.631 175.900 0.091 0.000 1.031 208 Y CA -3.539 54.627 58.100 0.111 0.000 1.022 208 Y CB 1.098 39.586 38.460 0.047 0.000 1.292 208 Y HN 0.249 nan 8.280 nan 0.000 0.459 209 P HA 0.148 nan 4.420 nan 0.000 0.275 209 P C -0.801 176.599 177.300 0.166 0.000 1.227 209 P CA -0.083 63.083 63.100 0.110 0.000 0.781 209 P CB 2.243 33.966 31.700 0.039 0.000 0.906 210 V N 4.111 124.080 119.914 0.092 0.000 2.435 210 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 210 V C 0.303 176.416 176.094 0.032 0.000 1.030 210 V CA -0.194 62.166 62.300 0.101 0.000 0.881 210 V CB 1.311 33.178 31.823 0.073 0.000 0.983 210 V HN 0.559 nan 8.190 nan 0.000 0.445 211 K N 4.751 125.163 120.400 0.021 0.000 2.464 211 K HA 0.511 4.830 4.320 -0.001 0.000 0.253 211 K C -0.828 175.773 176.600 0.001 0.000 0.933 211 K CA -0.515 55.767 56.287 -0.009 0.000 0.801 211 K CB 1.871 34.355 32.500 -0.026 0.000 1.271 211 K HN 0.793 nan 8.250 nan 0.000 0.430 212 N N 0.000 118.697 118.700 -0.005 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.050 53.050 0.001 0.000 0.885 212 N CB 0.000 38.487 38.487 0.000 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667