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 3mvk_1_F DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.119 176.117 0.004 0.000 1.063 5 I CA 0.000 61.305 61.300 0.009 0.000 1.566 5 I CB 0.000 38.005 38.000 0.008 0.000 1.214 6 P HA 0.296 nan 4.420 nan 0.000 0.264 6 P C 0.870 178.159 177.300 -0.019 0.000 1.193 6 P CA 0.271 63.364 63.100 -0.012 0.000 0.763 6 P CB 0.967 32.651 31.700 -0.025 0.000 0.810 7 K N 3.101 123.493 120.400 -0.014 0.000 2.152 7 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 7 K C 1.616 178.203 176.600 -0.022 0.000 1.048 7 K CA 2.036 58.318 56.287 -0.008 0.000 0.933 7 K CB -1.405 31.098 32.500 0.004 0.000 0.721 7 K HN 0.800 nan 8.250 nan 0.000 0.447 8 I N -2.413 118.118 120.570 -0.066 0.000 2.830 8 I HA 0.185 4.355 4.170 -0.000 0.000 0.263 8 I C 0.730 176.785 176.117 -0.103 0.000 1.230 8 I CA 0.048 61.268 61.300 -0.133 0.000 1.480 8 I CB -0.148 37.625 38.000 -0.378 0.000 1.095 8 I HN 0.116 nan 8.210 nan 0.000 0.455 9 I N 4.945 125.475 120.570 -0.066 0.000 2.379 9 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 9 I C -1.807 174.304 176.117 -0.010 0.000 1.063 9 I CA -1.754 59.522 61.300 -0.041 0.000 1.351 9 I CB 0.198 38.179 38.000 -0.030 0.000 1.410 9 I HN 0.062 nan 8.210 nan 0.000 0.505 10 P HA 0.238 nan 4.420 nan 0.000 0.274 10 P C -2.342 174.966 177.300 0.015 0.000 1.246 10 P CA -1.567 61.542 63.100 0.015 0.000 0.795 10 P CB 0.320 32.034 31.700 0.024 0.000 1.006 11 P HA -0.178 nan 4.420 nan 0.000 0.216 11 P C 1.569 178.883 177.300 0.022 0.000 1.153 11 P CA 1.509 64.619 63.100 0.018 0.000 0.858 11 P CB 0.001 31.710 31.700 0.017 0.000 0.789 12 E N -0.699 119.514 120.200 0.022 0.000 2.110 12 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 12 E C 1.792 178.412 176.600 0.035 0.000 0.988 12 E CA 0.788 57.203 56.400 0.027 0.000 0.804 12 E CB -0.454 29.258 29.700 0.020 0.000 0.745 12 E HN 0.044 nan 8.360 nan 0.000 0.458 13 L N 0.903 122.143 121.223 0.028 0.000 2.156 13 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 13 L C 2.095 178.988 176.870 0.038 0.000 1.095 13 L CA 1.126 55.984 54.840 0.031 0.000 0.770 13 L CB -0.361 41.704 42.059 0.010 0.000 0.914 13 L HN 0.241 nan 8.230 nan 0.000 0.439 14 L N -0.328 120.913 121.223 0.030 0.000 2.042 14 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 14 L C 2.636 179.532 176.870 0.043 0.000 1.076 14 L CA 1.993 56.851 54.840 0.031 0.000 0.749 14 L CB -0.349 41.723 42.059 0.022 0.000 0.893 14 L HN 0.412 nan 8.230 nan 0.000 0.432 15 K N -0.549 119.879 120.400 0.046 0.000 2.057 15 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 15 K C 1.924 178.575 176.600 0.085 0.000 1.049 15 K CA 1.573 57.892 56.287 0.054 0.000 0.931 15 K CB -0.012 32.519 32.500 0.050 0.000 0.714 15 K HN 0.145 nan 8.250 nan 0.000 0.440 16 V N 1.931 121.914 119.914 0.116 0.000 2.287 16 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 16 V C 2.358 178.542 176.094 0.151 0.000 1.053 16 V CA 1.821 64.242 62.300 0.202 0.000 1.027 16 V CB -0.365 31.578 31.823 0.199 0.000 0.646 16 V HN 0.341 nan 8.190 nan 0.000 0.447 17 L N -1.033 120.260 121.223 0.117 0.000 2.141 17 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 17 L C 2.600 179.515 176.870 0.074 0.000 1.094 17 L CA 1.506 56.428 54.840 0.137 0.000 0.763 17 L CB -0.624 41.514 42.059 0.131 0.000 0.908 17 L HN 0.467 nan 8.230 nan 0.000 0.437 18 C N 0.288 119.613 119.300 0.041 0.000 2.457 18 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 18 C C 1.845 176.819 174.990 -0.027 0.000 1.309 18 C CA 0.085 59.106 59.018 0.004 0.000 1.735 18 C CB -0.801 26.945 27.740 0.009 0.000 1.992 18 C HN 0.517 nan 8.230 nan 0.000 0.493 22 H N 0.236 119.191 119.070 -0.190 0.000 3.145 22 H HA 0.423 4.979 4.556 -0.000 0.000 0.288 22 H C 1.445 176.674 175.328 -0.165 0.000 0.969 22 H CA 1.567 57.494 56.048 -0.203 0.000 1.444 22 H CB 0.238 29.856 29.762 -0.240 0.000 1.500 22 H HN 1.915 nan 8.280 nan 0.000 0.552 23 G N 4.331 113.084 108.800 -0.079 0.000 2.232 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 23 G C 0.128 174.992 174.900 -0.060 0.000 0.996 23 G CA 0.052 45.057 45.100 -0.159 0.000 0.626 23 G HN 0.653 nan 8.290 nan 0.000 0.509 24 D N 1.448 121.824 120.400 -0.041 0.000 2.399 24 D HA 0.466 5.106 4.640 -0.000 0.000 0.241 24 D C 0.722 177.077 176.300 0.092 0.000 1.133 24 D CA 0.588 54.589 54.000 0.001 0.000 0.890 24 D CB 0.684 41.441 40.800 -0.071 0.000 1.201 24 D HN 0.515 nan 8.370 nan 0.000 0.432 25 Q N 0.497 120.362 119.800 0.108 0.000 2.345 25 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 25 Q C -0.745 175.322 176.000 0.111 0.000 1.054 25 Q CA -1.061 54.810 55.803 0.112 0.000 0.835 25 Q CB 2.180 30.939 28.738 0.034 0.000 1.339 25 Q HN 0.307 nan 8.270 nan 0.000 0.447 26 L N -1.623 119.622 121.223 0.036 0.000 2.333 26 L HA 0.840 5.180 4.340 -0.000 0.000 0.263 26 L C -1.032 175.772 176.870 -0.110 0.000 1.014 26 L CA -0.983 53.835 54.840 -0.037 0.000 0.820 26 L CB 1.359 43.354 42.059 -0.108 0.000 1.352 26 L HN 0.297 nan 8.230 nan 0.000 0.421 27 V N 2.733 122.585 119.914 -0.105 0.000 2.448 27 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 27 V C 0.032 176.031 176.094 -0.158 0.000 1.025 27 V CA -0.341 61.875 62.300 -0.139 0.000 0.859 27 V CB 1.580 33.320 31.823 -0.137 0.000 0.988 27 V HN 0.678 nan 8.190 nan 0.000 0.431 28 I N 4.509 124.973 120.570 -0.177 0.000 2.297 28 I HA 0.523 4.692 4.170 -0.000 0.000 0.291 28 I C 0.620 176.628 176.117 -0.181 0.000 1.033 28 I CA -0.107 61.097 61.300 -0.160 0.000 1.253 28 I CB 1.222 39.112 38.000 -0.183 0.000 1.396 28 I HN 0.695 nan 8.210 nan 0.000 0.476 29 A N 5.589 128.299 122.820 -0.184 0.000 2.274 29 A HA 0.448 4.768 4.320 -0.000 0.000 0.309 29 A C -0.212 177.342 177.584 -0.050 0.000 1.226 29 A CA -0.779 51.092 52.037 -0.278 0.000 0.853 29 A CB 0.401 19.294 19.000 -0.177 0.000 1.146 29 A HN 0.764 nan 8.150 nan 0.000 0.518 30 D N 1.840 122.236 120.400 -0.007 0.000 2.384 30 D HA 0.280 4.920 4.640 -0.000 0.000 0.244 30 D C 1.335 177.700 176.300 0.108 0.000 1.251 30 D CA 0.227 54.269 54.000 0.070 0.000 0.961 30 D CB 0.211 41.051 40.800 0.067 0.000 1.116 30 D HN 0.344 nan 8.370 nan 0.000 0.484 31 G N -0.486 108.359 108.800 0.075 0.000 2.462 31 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.220 31 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.220 31 G C 1.204 176.146 174.900 0.070 0.000 1.121 31 G CA 0.518 45.657 45.100 0.065 0.000 0.758 31 G HN 0.612 nan 8.290 nan 0.000 0.559 32 N N -1.163 117.580 118.700 0.072 0.000 2.353 32 N HA 0.177 4.917 4.740 -0.000 0.000 0.185 32 N C 0.033 175.602 175.510 0.098 0.000 1.098 32 N CA -0.498 52.582 53.050 0.050 0.000 0.872 32 N CB 0.157 38.642 38.487 -0.004 0.000 0.970 32 N HN 0.280 nan 8.380 nan 0.000 0.467 33 F N 2.710 122.663 119.950 0.005 0.000 2.471 33 F HA 0.208 4.735 4.527 -0.000 0.000 0.353 33 F C -1.737 174.074 175.800 0.018 0.000 1.113 33 F CA -2.433 55.594 58.000 0.045 0.000 1.262 33 F CB 0.709 39.758 39.000 0.082 0.000 1.146 33 F HN 0.016 nan 8.300 nan 0.000 0.578 34 P HA 0.155 nan 4.420 nan 0.000 0.237 34 P C -0.203 176.976 177.300 -0.201 0.000 1.788 34 P CA 0.205 63.084 63.100 -0.369 0.000 1.061 34 P CB 0.278 31.655 31.700 -0.537 0.000 1.967 35 A N 2.609 125.507 122.820 0.129 0.000 1.898 35 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 35 A C 2.105 179.761 177.584 0.120 0.000 1.181 35 A CA 1.210 53.424 52.037 0.295 0.000 0.620 35 A CB -0.492 18.670 19.000 0.269 0.000 0.819 35 A HN 0.231 nan 8.150 nan 0.000 0.442 36 E N 0.480 120.707 120.200 0.045 0.000 2.106 36 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 36 E C 2.488 179.081 176.600 -0.011 0.000 0.984 36 E CA 1.533 57.942 56.400 0.015 0.000 0.806 36 E CB -0.482 29.219 29.700 0.001 0.000 0.750 36 E HN 0.769 nan 8.360 nan 0.000 0.458 37 S N 0.937 116.607 115.700 -0.049 0.000 2.371 37 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 37 S C 2.087 176.649 174.600 -0.063 0.000 1.029 37 S CA 0.397 58.555 58.200 -0.071 0.000 0.978 37 S CB -0.239 62.892 63.200 -0.116 0.000 0.833 37 S HN 0.036 nan 8.310 nan 0.000 0.466 38 I N 2.770 123.294 120.570 -0.076 0.000 2.286 38 I HA -0.052 4.117 4.170 -0.000 0.000 0.248 38 I C 2.352 178.505 176.117 0.059 0.000 1.115 38 I CA 1.536 62.834 61.300 -0.003 0.000 1.392 38 I CB -1.883 36.160 38.000 0.072 0.000 1.065 38 I HN 0.539 nan 8.210 nan 0.000 0.418 39 G N 0.140 108.980 108.800 0.066 0.000 3.440 39 G HA2 0.111 4.071 3.960 -0.000 0.000 0.263 39 G HA3 0.111 4.071 3.960 -0.000 0.000 0.263 39 G C 1.604 176.507 174.900 0.006 0.000 1.236 39 G CA 0.591 45.718 45.100 0.046 0.000 0.927 39 G HN 0.438 nan 8.290 nan 0.000 0.530 40 K N 0.839 121.239 120.400 -0.001 0.000 2.152 40 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 40 K C 1.579 178.167 176.600 -0.019 0.000 1.048 40 K CA 1.386 57.666 56.287 -0.013 0.000 0.933 40 K CB -0.441 32.050 32.500 -0.015 0.000 0.721 40 K HN 0.396 nan 8.250 nan 0.000 0.447 41 N N -0.310 118.379 118.700 -0.019 0.000 2.273 41 N HA 0.334 5.074 4.740 -0.000 0.000 0.231 41 N C -0.239 175.238 175.510 -0.054 0.000 1.134 41 N CA 0.570 53.603 53.050 -0.028 0.000 0.856 41 N CB 0.981 39.459 38.487 -0.014 0.000 1.068 41 N HN 0.587 nan 8.380 nan 0.000 0.510 42 A N 0.057 122.837 122.820 -0.068 0.000 2.437 42 A HA 0.728 5.048 4.320 -0.000 0.000 0.288 42 A C -0.469 177.027 177.584 -0.147 0.000 1.201 42 A CA -0.571 51.391 52.037 -0.126 0.000 0.795 42 A CB 1.007 19.962 19.000 -0.075 0.000 1.359 42 A HN 0.097 nan 8.150 nan 0.000 0.435 43 I N 0.952 121.391 120.570 -0.218 0.000 2.325 43 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 43 I C -0.821 175.247 176.117 -0.081 0.000 1.019 43 I CA -0.381 60.824 61.300 -0.159 0.000 1.302 43 I CB 1.394 39.265 38.000 -0.215 0.000 1.401 43 I HN 0.200 nan 8.210 nan 0.000 0.485 44 V N 7.763 127.652 119.914 -0.041 0.000 2.370 44 V HA 0.309 4.429 4.120 -0.000 0.000 0.283 44 V C 0.028 176.120 176.094 -0.002 0.000 1.023 44 V CA -0.626 61.669 62.300 -0.008 0.000 0.857 44 V CB 1.697 33.525 31.823 0.009 0.000 0.985 44 V HN 0.376 nan 8.190 nan 0.000 0.443 45 V N 6.385 126.302 119.914 0.005 0.000 2.370 45 V HA 0.531 4.651 4.120 -0.000 0.000 0.283 45 V C 0.417 176.526 176.094 0.025 0.000 1.023 45 V CA -0.908 61.399 62.300 0.012 0.000 0.857 45 V CB 1.516 33.345 31.823 0.010 0.000 0.985 45 V HN 0.769 nan 8.190 nan 0.000 0.443 49 G N -0.380 108.311 108.800 -0.183 0.000 3.088 49 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 49 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 49 G C 0.172 174.806 174.900 -0.442 0.000 1.173 49 G CA 0.323 45.231 45.100 -0.319 0.000 0.779 49 G HN 0.200 nan 8.290 nan 0.000 0.540 50 H N -0.555 118.526 119.070 0.018 0.000 2.622 50 H HA 0.514 5.069 4.556 -0.000 0.000 0.363 50 H C 0.352 175.698 175.328 0.029 0.000 1.151 50 H CA -0.509 55.551 56.048 0.021 0.000 1.184 50 H CB 1.723 31.496 29.762 0.018 0.000 1.643 50 H HN 0.105 nan 8.280 nan 0.000 0.531 51 G N -0.215 108.689 108.800 0.173 0.000 2.528 51 G HA2 0.307 4.267 3.960 -0.000 0.000 0.289 51 G HA3 0.307 4.267 3.960 -0.000 0.000 0.289 51 G C 1.019 176.003 174.900 0.141 0.000 1.192 51 G CA -0.076 45.099 45.100 0.124 0.000 0.921 51 G HN 0.632 nan 8.290 nan 0.000 0.512 52 G N -0.197 108.704 108.800 0.168 0.000 2.418 52 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 52 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 52 G C 1.736 176.821 174.900 0.308 0.000 1.158 52 G CA 1.478 46.733 45.100 0.259 0.000 0.771 52 G HN 0.920 nan 8.290 nan 0.000 0.545 53 G N 0.347 109.334 108.800 0.311 0.000 2.421 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 53 G C 1.530 176.512 174.900 0.136 0.000 1.171 53 G CA 1.191 46.445 45.100 0.257 0.000 0.775 53 G HN 0.517 nan 8.290 nan 0.000 0.543 54 E N -0.007 120.253 120.200 0.101 0.000 2.058 54 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 54 E C 2.532 179.132 176.600 0.001 0.000 0.997 54 E CA 0.971 57.402 56.400 0.052 0.000 0.801 54 E CB -0.183 29.558 29.700 0.068 0.000 0.746 54 E HN 0.534 nan 8.360 nan 0.000 0.450 55 I N 0.573 121.142 120.570 -0.000 0.000 2.179 55 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 55 I C 2.555 178.626 176.117 -0.076 0.000 1.088 55 I CA 0.479 61.745 61.300 -0.057 0.000 1.357 55 I CB -0.252 37.724 38.000 -0.041 0.000 1.051 55 I HN 0.237 nan 8.210 nan 0.000 0.409 56 L N 1.294 122.478 121.223 -0.064 0.000 2.012 56 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 56 L C 2.476 179.313 176.870 -0.055 0.000 1.073 56 L CA 1.962 56.734 54.840 -0.114 0.000 0.748 56 L CB -0.726 41.237 42.059 -0.160 0.000 0.891 56 L HN 0.111 nan 8.230 nan 0.000 0.431 57 K N -0.784 119.622 120.400 0.009 0.000 2.032 57 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 57 K C 1.997 178.604 176.600 0.013 0.000 1.048 57 K CA 1.541 57.855 56.287 0.045 0.000 0.927 57 K CB -0.309 32.230 32.500 0.064 0.000 0.712 57 K HN 0.476 nan 8.250 nan 0.000 0.441 58 A N 1.454 124.260 122.820 -0.023 0.000 1.877 58 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 58 A C 2.054 179.604 177.584 -0.056 0.000 1.186 58 A CA 1.450 53.463 52.037 -0.039 0.000 0.620 58 A CB -0.531 18.426 19.000 -0.071 0.000 0.822 58 A HN 0.303 nan 8.150 nan 0.000 0.443 59 I N 0.041 120.555 120.570 -0.093 0.000 2.179 59 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 59 I C 2.409 178.473 176.117 -0.089 0.000 1.088 59 I CA 1.288 62.515 61.300 -0.122 0.000 1.357 59 I CB -1.331 36.520 38.000 -0.249 0.000 1.051 59 I HN 0.296 nan 8.210 nan 0.000 0.409 60 L N 0.597 121.737 121.223 -0.139 0.000 2.275 60 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 60 L C 2.602 179.178 176.870 -0.489 0.000 1.119 60 L CA 1.582 56.251 54.840 -0.285 0.000 0.790 60 L CB -0.856 41.007 42.059 -0.326 0.000 0.919 60 L HN 0.408 nan 8.230 nan 0.000 0.443 61 T N -2.669 111.756 114.554 -0.215 0.000 2.929 61 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 61 T C 1.337 176.013 174.700 -0.039 0.000 1.085 61 T CA 1.356 63.416 62.100 -0.067 0.000 1.125 61 T CB -0.188 68.704 68.868 0.040 0.000 0.874 61 T HN 0.310 nan 8.240 nan 0.000 0.494 62 V N -3.718 116.183 119.914 -0.022 0.000 3.398 62 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 62 V C 0.022 176.158 176.094 0.070 0.000 1.496 62 V CA -0.945 61.368 62.300 0.022 0.000 1.044 62 V CB -0.554 31.290 31.823 0.034 0.000 0.880 62 V HN 0.352 nan 8.190 nan 0.000 0.443 63 F N 4.511 124.388 119.950 -0.121 0.000 2.500 63 F HA 0.807 5.334 4.527 -0.000 0.000 0.349 63 F C -2.722 173.011 175.800 -0.112 0.000 1.127 63 F CA -2.491 55.449 58.000 -0.101 0.000 0.998 63 F CB 2.168 41.111 39.000 -0.096 0.000 1.237 63 F HN -0.040 nan 8.300 nan 0.000 0.439 64 P HA 0.179 nan 4.420 nan 0.000 0.276 64 P C -0.788 176.387 177.300 -0.210 0.000 1.235 64 P CA -0.065 62.926 63.100 -0.182 0.000 0.772 64 P CB 1.509 33.094 31.700 -0.192 0.000 0.871 65 L N 2.490 123.704 121.223 -0.016 0.000 2.371 65 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 65 L C 1.094 177.976 176.870 0.020 0.000 1.124 65 L CA -0.522 54.345 54.840 0.046 0.000 0.816 65 L CB 0.071 42.192 42.059 0.103 0.000 1.129 65 L HN 0.340 nan 8.230 nan 0.000 0.448 66 D N 1.309 121.741 120.400 0.053 0.000 2.487 66 D HA -0.040 4.600 4.640 -0.000 0.000 0.243 66 D C 1.076 177.459 176.300 0.137 0.000 1.154 66 D CA 0.146 54.218 54.000 0.121 0.000 0.876 66 D CB 1.189 42.091 40.800 0.169 0.000 1.161 66 D HN 0.664 nan 8.370 nan 0.000 0.478 67 T N 1.048 115.703 114.554 0.170 0.000 3.107 67 T HA -0.026 4.324 4.350 -0.000 0.000 0.249 67 T C 1.443 176.176 174.700 0.055 0.000 1.096 67 T CA 0.213 62.358 62.100 0.075 0.000 1.012 67 T CB -0.304 68.554 68.868 -0.017 0.000 0.977 67 T HN 0.342 nan 8.240 nan 0.000 0.527 68 Y N 2.260 122.606 120.300 0.076 0.000 2.511 68 Y HA 0.369 4.918 4.550 -0.000 0.000 0.279 68 Y C 1.148 177.073 175.900 0.041 0.000 1.157 68 Y CA -0.778 57.370 58.100 0.080 0.000 1.300 68 Y CB 0.076 38.633 38.460 0.161 0.000 1.052 68 Y HN 0.293 nan 8.280 nan 0.000 0.529 69 V N -4.346 115.666 119.914 0.163 0.000 2.914 69 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 69 V C 0.289 176.413 176.094 0.051 0.000 1.084 69 V CA -0.967 61.383 62.300 0.084 0.000 0.963 69 V CB 2.082 33.947 31.823 0.069 0.000 1.025 69 V HN -0.188 nan 8.190 nan 0.000 0.432 70 D N 0.860 121.278 120.400 0.029 0.000 2.183 70 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 70 D C 0.563 176.875 176.300 0.020 0.000 0.969 70 D CA 1.416 55.426 54.000 0.018 0.000 0.842 70 D CB 0.190 40.995 40.800 0.009 0.000 0.957 70 D HN 0.633 nan 8.370 nan 0.000 0.484 71 K N 1.155 121.568 120.400 0.021 0.000 2.679 71 K HA 0.202 4.522 4.320 -0.000 0.000 0.188 71 K C -2.161 174.451 176.600 0.021 0.000 1.055 71 K CA -1.180 55.116 56.287 0.015 0.000 1.006 71 K CB 2.301 34.803 32.500 0.003 0.000 1.317 71 K HN 0.004 nan 8.250 nan 0.000 0.584 72 P HA -0.045 nan 4.420 nan 0.000 0.237 72 P C 0.013 177.337 177.300 0.040 0.000 1.178 72 P CA 0.387 63.518 63.100 0.051 0.000 0.766 72 P CB 0.402 32.149 31.700 0.077 0.000 0.876 73 A N -0.221 122.609 122.820 0.017 0.000 2.330 73 A HA 0.634 4.954 4.320 -0.000 0.000 0.327 73 A C -0.325 177.247 177.584 -0.019 0.000 1.155 73 A CA -0.227 51.804 52.037 -0.010 0.000 0.803 73 A CB 0.875 19.862 19.000 -0.021 0.000 1.208 73 A HN -0.052 nan 8.150 nan 0.000 0.477 74 T N 3.003 117.549 114.554 -0.014 0.000 2.841 74 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 74 T C -0.121 174.654 174.700 0.125 0.000 0.991 74 T CA -0.201 61.914 62.100 0.024 0.000 0.966 74 T CB 0.759 69.628 68.868 0.002 0.000 0.962 74 T HN 0.493 nan 8.240 nan 0.000 0.438 78 K N 1.038 121.292 120.400 -0.244 0.000 2.382 78 K HA 0.219 4.539 4.320 -0.000 0.000 0.275 78 K C -0.105 176.394 176.600 -0.168 0.000 1.009 78 K CA -0.365 55.529 56.287 -0.655 0.000 0.970 78 K CB 0.654 32.794 32.500 -0.601 0.000 0.934 78 K HN 0.153 nan 8.250 nan 0.000 0.479 79 V N 5.059 124.977 119.914 0.007 0.000 2.617 79 V HA -0.017 4.103 4.120 -0.000 0.000 0.304 79 V C -1.968 174.151 176.094 0.042 0.000 1.040 79 V CA -1.169 61.189 62.300 0.097 0.000 1.149 79 V CB 0.094 32.023 31.823 0.177 0.000 0.914 79 V HN 0.667 nan 8.190 nan 0.000 0.487 80 P HA 0.173 nan 4.420 nan 0.000 0.261 80 P C 0.949 178.268 177.300 0.032 0.000 1.183 80 P CA 1.564 64.682 63.100 0.030 0.000 0.761 80 P CB 0.387 32.111 31.700 0.040 0.000 0.785 81 G N 2.412 111.221 108.800 0.015 0.000 2.234 81 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 81 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 81 G C 0.110 175.020 174.900 0.017 0.000 0.997 81 G CA -0.047 45.063 45.100 0.017 0.000 0.623 81 G HN 0.615 nan 8.290 nan 0.000 0.514 82 D N 1.574 121.986 120.400 0.020 0.000 2.411 82 D HA 0.522 5.162 4.640 -0.000 0.000 0.225 82 D C 1.625 177.909 176.300 -0.028 0.000 1.156 82 D CA 0.540 54.558 54.000 0.031 0.000 0.874 82 D CB 0.664 41.530 40.800 0.109 0.000 1.034 82 D HN 0.296 nan 8.370 nan 0.000 0.502 83 T N 0.256 114.794 114.554 -0.027 0.000 3.145 83 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 83 T C 0.982 175.635 174.700 -0.079 0.000 1.039 83 T CA -0.468 61.596 62.100 -0.060 0.000 0.928 83 T CB -0.099 68.744 68.868 -0.041 0.000 1.029 83 T HN 0.157 nan 8.240 nan 0.000 0.554 84 V N 2.734 122.615 119.914 -0.055 0.000 2.752 84 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 84 V C 0.863 176.870 176.094 -0.144 0.000 1.099 84 V CA -0.332 61.933 62.300 -0.058 0.000 1.240 84 V CB -0.480 31.355 31.823 0.020 0.000 0.887 84 V HN 0.762 nan 8.190 nan 0.000 0.499 85 A N 4.952 127.685 122.820 -0.143 0.000 2.498 85 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 85 A C 0.746 178.151 177.584 -0.298 0.000 1.068 85 A CA 0.408 52.321 52.037 -0.206 0.000 0.766 85 A CB 0.134 19.046 19.000 -0.147 0.000 1.003 85 A HN 1.476 nan 8.150 nan 0.000 0.497 86 T N 0.199 114.466 114.554 -0.478 0.000 3.444 86 T HA 0.449 4.799 4.350 -0.000 0.000 0.265 86 T C -1.908 172.476 174.700 -0.526 0.000 1.537 86 T CA -0.973 60.700 62.100 -0.712 0.000 1.530 86 T CB 0.677 68.557 68.868 -1.647 0.000 0.958 86 T HN 0.485 nan 8.240 nan 0.000 0.684 87 P HA 0.032 nan 4.420 nan 0.000 0.222 87 P C 1.495 178.709 177.300 -0.143 0.000 1.147 87 P CA 0.198 63.197 63.100 -0.168 0.000 0.790 87 P CB 0.257 31.886 31.700 -0.119 0.000 0.780 88 I N -1.555 118.892 120.570 -0.205 0.000 2.454 88 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 88 I C 1.787 177.755 176.117 -0.247 0.000 1.156 88 I CA 1.047 62.176 61.300 -0.285 0.000 1.433 88 I CB -0.262 37.513 38.000 -0.375 0.000 1.082 88 I HN -0.115 nan 8.210 nan 0.000 0.432 89 W N 1.293 122.442 121.300 -0.251 0.000 2.342 89 W HA -0.209 4.451 4.660 -0.000 0.000 0.297 89 W C 2.315 178.811 176.519 -0.038 0.000 1.213 89 W CA 0.767 58.050 57.345 -0.103 0.000 1.251 89 W CB -1.296 28.146 29.460 -0.029 0.000 1.136 89 W HN 0.260 nan 8.180 nan 0.000 0.526 90 D N -0.353 120.148 120.400 0.169 0.000 2.149 90 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 90 D C 2.326 178.675 176.300 0.082 0.000 0.972 90 D CA 1.290 55.354 54.000 0.107 0.000 0.835 90 D CB -0.683 40.152 40.800 0.058 0.000 0.966 90 D HN 0.008 nan 8.370 nan 0.000 0.476 91 V N 1.307 121.234 119.914 0.023 0.000 2.255 91 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 91 V C 2.307 178.505 176.094 0.173 0.000 1.051 91 V CA 1.434 63.756 62.300 0.037 0.000 1.018 91 V CB -0.736 31.057 31.823 -0.051 0.000 0.641 91 V HN 0.108 nan 8.190 nan 0.000 0.445 92 Y N 0.766 121.123 120.300 0.095 0.000 2.128 92 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 92 Y C 2.606 178.543 175.900 0.062 0.000 1.154 92 Y CA 0.937 59.081 58.100 0.074 0.000 1.149 92 Y CB -1.544 36.959 38.460 0.072 0.000 0.976 92 Y HN 0.224 nan 8.280 nan 0.000 0.505 93 A N 0.112 123.071 122.820 0.232 0.000 1.902 93 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 93 A C 2.699 180.352 177.584 0.115 0.000 1.181 93 A CA 1.756 53.879 52.037 0.143 0.000 0.623 93 A CB -1.431 17.639 19.000 0.117 0.000 0.818 93 A HN 0.456 nan 8.150 nan 0.000 0.443 94 G N -0.030 108.837 108.800 0.113 0.000 2.446 94 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 94 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 94 G C 1.548 176.504 174.900 0.094 0.000 1.168 94 G CA 1.141 46.293 45.100 0.087 0.000 0.771 94 G HN 0.446 nan 8.290 nan 0.000 0.551 95 L N -0.034 121.266 121.223 0.128 0.000 2.093 95 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 95 L C 2.839 179.803 176.870 0.156 0.000 1.085 95 L CA 0.497 55.420 54.840 0.139 0.000 0.755 95 L CB -0.309 41.844 42.059 0.157 0.000 0.904 95 L HN 0.197 nan 8.230 nan 0.000 0.435 96 I N -0.078 120.571 120.570 0.132 0.000 2.252 96 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 96 I C 2.637 178.823 176.117 0.115 0.000 1.102 96 I CA 0.982 62.357 61.300 0.124 0.000 1.385 96 I CB -0.179 37.873 38.000 0.087 0.000 1.064 96 I HN 0.167 nan 8.210 nan 0.000 0.414 97 K N 1.642 122.092 120.400 0.083 0.000 2.113 97 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 97 K C 1.787 178.401 176.600 0.023 0.000 1.047 97 K CA 1.684 58.002 56.287 0.051 0.000 0.928 97 K CB -0.191 32.334 32.500 0.042 0.000 0.716 97 K HN 0.356 nan 8.250 nan 0.000 0.446 98 E N -1.398 118.804 120.200 0.003 0.000 2.209 98 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 98 E C 1.470 177.913 176.600 -0.261 0.000 0.993 98 E CA 1.526 57.850 56.400 -0.126 0.000 0.819 98 E CB -0.141 29.457 29.700 -0.171 0.000 0.745 98 E HN 0.586 nan 8.360 nan 0.000 0.477 99 H N -1.347 117.739 119.070 0.027 0.000 2.855 99 H HA 0.192 4.748 4.556 -0.000 0.000 0.259 99 H C -0.039 175.302 175.328 0.021 0.000 0.972 99 H CA 0.134 56.197 56.048 0.025 0.000 1.213 99 H CB 0.971 30.754 29.762 0.034 0.000 1.451 99 H HN -0.101 nan 8.280 nan 0.000 0.484 100 D N -0.156 120.317 120.400 0.121 0.000 2.686 100 D HA 0.119 4.759 4.640 -0.000 0.000 0.249 100 D C 0.865 177.193 176.300 0.047 0.000 1.260 100 D CA 0.296 54.343 54.000 0.079 0.000 0.910 100 D CB 1.406 42.257 40.800 0.084 0.000 1.323 100 D HN 0.424 nan 8.370 nan 0.000 0.561 101 E N 3.323 123.540 120.200 0.029 0.000 2.187 101 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 101 E C 1.731 178.343 176.600 0.020 0.000 1.004 101 E CA 1.507 57.918 56.400 0.018 0.000 0.813 101 E CB -0.532 29.173 29.700 0.009 0.000 0.736 101 E HN 0.577 nan 8.360 nan 0.000 0.468 102 R N -0.900 119.614 120.500 0.023 0.000 2.152 102 R HA 0.149 4.489 4.340 -0.000 0.000 0.232 102 R C 2.186 178.503 176.300 0.028 0.000 1.117 102 R CA 0.474 56.587 56.100 0.022 0.000 0.981 102 R CB -0.605 29.707 30.300 0.021 0.000 0.870 102 R HN 0.580 nan 8.270 nan 0.000 0.451 103 G N 0.658 109.480 108.800 0.037 0.000 2.672 103 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.324 103 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.324 103 G C 1.040 175.966 174.900 0.043 0.000 1.286 103 G CA 0.902 46.029 45.100 0.044 0.000 1.004 103 G HN 0.427 nan 8.290 nan 0.000 0.548 104 A N -0.902 121.944 122.820 0.043 0.000 2.032 104 A HA -0.020 4.300 4.320 -0.000 0.000 0.221 104 A C 1.952 179.550 177.584 0.024 0.000 1.165 104 A CA 2.554 54.615 52.037 0.041 0.000 0.645 104 A CB -0.511 18.517 19.000 0.046 0.000 0.807 104 A HN 0.626 nan 8.150 nan 0.000 0.453 105 D N -0.184 120.229 120.400 0.022 0.000 2.350 105 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 105 D C 1.725 178.032 176.300 0.012 0.000 0.968 105 D CA 1.063 55.071 54.000 0.014 0.000 0.894 105 D CB -0.152 40.656 40.800 0.013 0.000 0.909 105 D HN 0.484 nan 8.370 nan 0.000 0.520 106 A N 0.121 122.952 122.820 0.018 0.000 2.251 106 A HA 0.140 4.460 4.320 -0.000 0.000 0.209 106 A C 0.955 178.545 177.584 0.009 0.000 1.187 106 A CA -0.073 51.975 52.037 0.019 0.000 0.823 106 A CB -0.096 18.923 19.000 0.031 0.000 0.846 106 A HN 0.118 nan 8.150 nan 0.000 0.486 107 I N 0.324 120.892 120.570 -0.003 0.000 2.339 107 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 107 I C 0.873 176.963 176.117 -0.046 0.000 0.994 107 I CA -0.528 60.755 61.300 -0.028 0.000 1.191 107 I CB 1.505 39.480 38.000 -0.042 0.000 1.343 107 I HN 0.159 nan 8.210 nan 0.000 0.458 108 G N 3.886 112.659 108.800 -0.044 0.000 2.828 108 G HA2 0.783 4.743 3.960 -0.000 0.000 0.244 108 G HA3 0.783 4.743 3.960 -0.000 0.000 0.244 108 G C -0.761 174.096 174.900 -0.071 0.000 1.365 108 G CA -0.407 44.666 45.100 -0.045 0.000 1.041 108 G HN 0.640 nan 8.290 nan 0.000 0.560 109 S N -1.827 113.847 115.700 -0.044 0.000 2.570 109 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 109 S C -1.379 173.243 174.600 0.037 0.000 1.149 109 S CA -0.792 57.386 58.200 -0.036 0.000 0.837 109 S CB 1.637 64.765 63.200 -0.121 0.000 1.124 109 S HN 0.587 nan 8.310 nan 0.000 0.465 110 L N 1.353 122.643 121.223 0.113 0.000 2.422 110 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 110 L C -0.041 176.909 176.870 0.134 0.000 0.984 110 L CA -0.753 54.169 54.840 0.137 0.000 0.819 110 L CB 1.972 44.142 42.059 0.184 0.000 1.330 110 L HN 0.844 nan 8.230 nan 0.000 0.410 111 E N 2.915 123.178 120.200 0.105 0.000 2.436 111 E HA -0.075 4.275 4.350 -0.000 0.000 0.262 111 E C 0.900 177.556 176.600 0.093 0.000 1.063 111 E CA 0.234 56.694 56.400 0.100 0.000 0.944 111 E CB 0.957 30.727 29.700 0.116 0.000 0.950 111 E HN 0.607 nan 8.360 nan 0.000 0.444 112 R N 2.880 123.391 120.500 0.018 0.000 2.136 112 R HA -0.230 4.109 4.340 -0.000 0.000 0.242 112 R C 2.084 178.135 176.300 -0.416 0.000 1.131 112 R CA 2.443 58.394 56.100 -0.248 0.000 0.937 112 R CB -0.413 29.701 30.300 -0.309 0.000 0.863 112 R HN 0.584 nan 8.270 nan 0.000 0.435 113 F N 0.303 120.238 119.950 -0.025 0.000 2.259 113 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 113 F C 2.536 178.416 175.800 0.134 0.000 1.088 113 F CA 0.936 58.997 58.000 0.101 0.000 1.358 113 F CB -0.410 38.679 39.000 0.149 0.000 1.040 113 F HN 0.228 nan 8.300 nan 0.000 0.505 114 A N -0.301 122.668 122.820 0.249 0.000 1.933 114 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 114 A C 2.086 179.767 177.584 0.161 0.000 1.175 114 A CA 1.335 53.480 52.037 0.181 0.000 0.628 114 A CB -1.296 17.786 19.000 0.138 0.000 0.814 114 A HN 0.427 nan 8.150 nan 0.000 0.444 115 F N -0.834 119.115 119.950 -0.003 0.000 2.113 115 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 115 F C 2.150 178.019 175.800 0.115 0.000 1.103 115 F CA 1.673 59.672 58.000 -0.002 0.000 1.248 115 F CB -0.228 38.719 39.000 -0.090 0.000 0.999 115 F HN 0.290 nan 8.300 nan 0.000 0.475 116 Y N 1.103 121.631 120.300 0.381 0.000 2.128 116 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 116 Y C 2.529 178.511 175.900 0.137 0.000 1.154 116 Y CA 1.391 59.642 58.100 0.252 0.000 1.149 116 Y CB -1.191 37.333 38.460 0.106 0.000 0.976 116 Y HN 0.103 nan 8.280 nan 0.000 0.505 117 E N -0.209 120.161 120.200 0.284 0.000 2.077 117 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 117 E C 2.192 178.840 176.600 0.081 0.000 0.989 117 E CA 1.381 57.879 56.400 0.163 0.000 0.800 117 E CB -0.337 29.449 29.700 0.144 0.000 0.746 117 E HN 0.463 nan 8.360 nan 0.000 0.452 118 Q N 0.648 120.459 119.800 0.019 0.000 2.119 118 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 118 Q C 1.913 177.861 176.000 -0.086 0.000 0.972 118 Q CA 1.685 57.449 55.803 -0.066 0.000 0.847 118 Q CB -0.359 28.285 28.738 -0.156 0.000 0.903 118 Q HN 0.202 nan 8.270 nan 0.000 0.433 119 A N 0.454 123.222 122.820 -0.087 0.000 2.019 119 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 119 A C 1.865 179.498 177.584 0.082 0.000 1.164 119 A CA 1.511 53.546 52.037 -0.003 0.000 0.644 119 A CB -0.414 18.723 19.000 0.228 0.000 0.805 119 A HN 0.390 nan 8.150 nan 0.000 0.449 120 K N -0.044 120.412 120.400 0.093 0.000 2.360 120 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 120 K C 0.698 177.323 176.600 0.041 0.000 1.046 120 K CA 1.015 57.344 56.287 0.071 0.000 0.945 120 K CB -0.080 32.459 32.500 0.066 0.000 0.750 120 K HN 0.395 nan 8.250 nan 0.000 0.464 121 N N 0.525 119.242 118.700 0.028 0.000 2.336 121 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 121 N C -0.033 175.497 175.510 0.034 0.000 1.113 121 N CA 0.113 53.177 53.050 0.024 0.000 0.858 121 N CB 0.331 38.825 38.487 0.012 0.000 0.970 121 N HN 0.088 nan 8.380 nan 0.000 0.471 122 A N 0.164 123.002 122.820 0.031 0.000 2.445 122 A HA 0.017 4.337 4.320 -0.000 0.000 0.242 122 A C 0.996 178.632 177.584 0.086 0.000 1.075 122 A CA -0.283 51.784 52.037 0.051 0.000 0.777 122 A CB 0.217 19.231 19.000 0.023 0.000 1.013 122 A HN 0.311 nan 8.150 nan 0.000 0.493 123 Y N 1.057 121.362 120.300 0.009 0.000 2.242 123 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 123 Y C 0.964 176.872 175.900 0.014 0.000 1.137 123 Y CA 1.491 59.600 58.100 0.015 0.000 1.181 123 Y CB 0.078 38.554 38.460 0.027 0.000 0.989 123 Y HN 0.777 nan 8.280 nan 0.000 0.527 124 C N 0.492 119.828 119.300 0.060 0.000 2.782 124 C HA 0.678 5.138 4.460 -0.000 0.000 0.328 124 C C -1.349 173.640 174.990 -0.001 0.000 1.145 124 C CA -0.963 58.049 59.018 -0.009 0.000 1.358 124 C CB 0.550 28.334 27.740 0.072 0.000 1.841 124 C HN -0.089 nan 8.230 nan 0.000 0.477 125 V N 6.751 126.661 119.914 -0.008 0.000 2.384 125 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 125 V C -0.076 176.016 176.094 -0.003 0.000 1.020 125 V CA -0.244 62.058 62.300 0.004 0.000 0.850 125 V CB 1.524 33.387 31.823 0.066 0.000 0.987 125 V HN 0.756 nan 8.190 nan 0.000 0.436 126 I N 4.186 124.739 120.570 -0.029 0.000 2.312 126 I HA 0.517 4.686 4.170 -0.000 0.000 0.290 126 I C 0.674 176.793 176.117 0.003 0.000 1.008 126 I CA -0.268 61.022 61.300 -0.018 0.000 1.226 126 I CB 1.538 39.510 38.000 -0.047 0.000 1.371 126 I HN 0.683 nan 8.210 nan 0.000 0.468 127 A N 5.849 128.690 122.820 0.035 0.000 2.650 127 A HA 0.454 4.774 4.320 -0.000 0.000 0.320 127 A C 0.541 178.160 177.584 0.058 0.000 1.466 127 A CA -0.407 51.666 52.037 0.060 0.000 1.099 127 A CB -0.135 18.907 19.000 0.071 0.000 1.136 127 A HN 0.757 nan 8.150 nan 0.000 0.532 128 S N 1.738 117.471 115.700 0.055 0.000 2.634 128 S HA 0.488 4.958 4.470 -0.000 0.000 0.261 128 S C 0.961 175.599 174.600 0.062 0.000 1.271 128 S CA 0.138 58.379 58.200 0.069 0.000 0.985 128 S CB 1.204 64.447 63.200 0.071 0.000 0.968 128 S HN 1.049 nan 8.310 nan 0.000 0.568 129 G N -0.475 108.359 108.800 0.056 0.000 3.434 129 G HA2 0.200 4.160 3.960 -0.000 0.000 0.258 129 G HA3 0.200 4.160 3.960 -0.000 0.000 0.258 129 G C 0.068 174.992 174.900 0.040 0.000 1.128 129 G CA -0.351 44.770 45.100 0.035 0.000 0.792 129 G HN 0.760 nan 8.290 nan 0.000 0.539 130 E N 1.393 121.628 120.200 0.058 0.000 2.585 130 E HA 0.065 4.415 4.350 -0.000 0.000 0.252 130 E C 1.639 178.260 176.600 0.036 0.000 0.981 130 E CA 0.369 56.804 56.400 0.058 0.000 0.943 130 E CB 0.681 30.435 29.700 0.089 0.000 0.923 130 E HN 0.203 nan 8.360 nan 0.000 0.486 131 S N 3.174 118.885 115.700 0.019 0.000 2.528 131 S HA 0.196 4.666 4.470 -0.000 0.000 0.219 131 S C 0.901 175.497 174.600 -0.007 0.000 0.985 131 S CA -0.001 58.202 58.200 0.004 0.000 0.914 131 S CB 0.171 63.370 63.200 -0.002 0.000 0.776 131 S HN 0.552 nan 8.310 nan 0.000 0.526 132 A N 1.593 124.409 122.820 -0.007 0.000 2.425 132 A HA 0.418 4.738 4.320 -0.000 0.000 0.249 132 A C 0.291 177.864 177.584 -0.020 0.000 1.084 132 A CA -0.434 51.589 52.037 -0.022 0.000 0.781 132 A CB 0.158 19.135 19.000 -0.039 0.000 1.019 132 A HN 0.564 nan 8.150 nan 0.000 0.490 133 Q N -0.195 119.582 119.800 -0.038 0.000 2.368 133 Q HA 0.336 4.676 4.340 -0.000 0.000 0.237 133 Q C -0.893 175.117 176.000 0.017 0.000 0.987 133 Q CA -0.177 55.557 55.803 -0.113 0.000 0.896 133 Q CB 0.352 28.969 28.738 -0.202 0.000 1.241 133 Q HN 0.667 nan 8.270 nan 0.000 0.485 134 Y N -1.390 118.938 120.300 0.047 0.000 3.491 134 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 134 Y C 0.528 176.591 175.900 0.272 0.000 1.219 134 Y CA 0.503 58.689 58.100 0.143 0.000 1.485 134 Y CB -2.049 36.557 38.460 0.244 0.000 1.450 134 Y HN 0.654 nan 8.280 nan 0.000 0.603 135 A N -0.994 121.959 122.820 0.221 0.000 2.387 135 A HA 0.189 4.509 4.320 -0.000 0.000 0.234 135 A C 0.798 178.552 177.584 0.283 0.000 1.253 135 A CA -0.359 51.847 52.037 0.282 0.000 0.894 135 A CB 0.018 19.116 19.000 0.165 0.000 0.963 135 A HN 0.377 nan 8.150 nan 0.000 0.508 136 N N 0.318 119.066 118.700 0.079 0.000 2.518 136 N HA 0.382 5.122 4.740 -0.000 0.000 0.266 136 N C -1.053 174.488 175.510 0.053 0.000 1.196 136 N CA 0.215 53.226 53.050 -0.065 0.000 0.947 136 N CB 1.676 39.942 38.487 -0.368 0.000 1.098 136 N HN 0.257 nan 8.380 nan 0.000 0.450 137 L N 2.344 123.589 121.223 0.037 0.000 2.470 137 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 137 L C -1.103 175.758 176.870 -0.014 0.000 0.964 137 L CA -0.393 54.450 54.840 0.004 0.000 0.839 137 L CB 1.477 43.358 42.059 -0.295 0.000 1.276 137 L HN 0.436 nan 8.230 nan 0.000 0.403 138 I N 5.580 126.155 120.570 0.010 0.000 2.353 138 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 138 I C -0.683 175.381 176.117 -0.089 0.000 0.992 138 I CA -0.516 60.719 61.300 -0.109 0.000 1.268 138 I CB 1.157 39.023 38.000 -0.222 0.000 1.387 138 I HN 0.423 nan 8.210 nan 0.000 0.478 139 L N 6.130 127.296 121.223 -0.096 0.000 2.362 139 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 139 L C -0.455 176.505 176.870 0.150 0.000 0.998 139 L CA -0.585 54.244 54.840 -0.019 0.000 0.820 139 L CB 1.943 43.889 42.059 -0.189 0.000 1.270 139 L HN 0.583 nan 8.230 nan 0.000 0.415 140 Q N 3.293 123.221 119.800 0.213 0.000 2.307 140 Q HA 0.291 4.631 4.340 -0.000 0.000 0.262 140 Q C -0.773 175.349 176.000 0.202 0.000 0.961 140 Q CA -0.712 55.211 55.803 0.200 0.000 0.882 140 Q CB 1.974 30.765 28.738 0.088 0.000 1.264 140 Q HN 0.418 nan 8.270 nan 0.000 0.446 141 K N 2.332 122.774 120.400 0.069 0.000 2.298 141 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 141 K C -0.040 176.460 176.600 -0.167 0.000 1.032 141 K CA 0.003 56.032 56.287 -0.431 0.000 0.958 141 K CB 0.654 32.793 32.500 -0.602 0.000 0.978 141 K HN 0.774 nan 8.250 nan 0.000 0.472 142 G N 1.918 110.566 108.800 -0.253 0.000 2.574 142 G HA2 0.302 4.262 3.960 -0.000 0.000 0.248 142 G HA3 0.302 4.262 3.960 -0.000 0.000 0.248 142 G C -0.794 173.896 174.900 -0.351 0.000 1.422 142 G CA -0.720 44.275 45.100 -0.176 0.000 1.051 142 G HN 0.486 nan 8.290 nan 0.000 0.560 143 V N -0.811 118.849 119.914 -0.422 0.000 2.743 143 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 143 V C 0.360 176.326 176.094 -0.214 0.000 1.057 143 V CA -0.395 61.673 62.300 -0.386 0.000 1.006 143 V CB 1.616 33.209 31.823 -0.383 0.000 1.024 143 V HN 0.405 nan 8.190 nan 0.000 0.473 144 V N 0.000 119.812 119.914 -0.171 0.000 2.409 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 144 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556