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 2o5m_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 1 G C 0.000 174.861 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N 1.358 122.501 121.223 -0.132 0.000 2.357 2 L HA 0.598 4.914 4.340 -0.040 0.000 0.273 2 L C 1.412 178.183 176.870 -0.165 0.000 1.080 2 L CA -0.300 54.312 54.840 -0.379 0.000 0.803 2 L CB 1.611 42.950 42.059 -1.200 0.000 1.174 2 L HN 0.816 nan 8.230 nan 0.000 0.443 3 S N 0.046 115.662 115.700 -0.140 0.000 2.608 3 S HA 0.109 4.555 4.470 -0.040 0.000 0.261 3 S C 0.681 175.336 174.600 0.092 0.000 1.314 3 S CA -0.552 57.646 58.200 -0.004 0.000 0.992 3 S CB 0.567 63.755 63.200 -0.019 0.000 0.935 3 S HN 0.619 nan 8.310 nan 0.000 0.564 4 D N 1.731 122.222 120.400 0.153 0.000 2.104 4 D HA -0.058 4.558 4.640 -0.040 0.000 0.194 4 D C 2.146 178.533 176.300 0.144 0.000 0.994 4 D CA 1.774 55.891 54.000 0.196 0.000 0.830 4 D CB -1.137 39.738 40.800 0.124 0.000 0.959 4 D HN 0.784 nan 8.370 nan 0.000 0.452 5 G N 0.911 109.754 108.800 0.071 0.000 2.476 5 G HA2 -0.295 3.640 3.960 -0.040 0.000 0.218 5 G HA3 -0.295 3.640 3.960 -0.040 0.000 0.218 5 G C 1.567 176.482 174.900 0.025 0.000 1.164 5 G CA 0.823 45.949 45.100 0.042 0.000 0.768 5 G HN 0.313 nan 8.290 nan 0.000 0.560 6 E N -0.408 119.771 120.200 -0.037 0.000 2.051 6 E HA -0.145 4.181 4.350 -0.040 0.000 0.192 6 E C 2.240 178.771 176.600 -0.114 0.000 0.991 6 E CA 0.883 57.205 56.400 -0.131 0.000 0.799 6 E CB -0.243 29.299 29.700 -0.263 0.000 0.748 6 E HN 0.708 nan 8.360 nan 0.000 0.449 7 W N 1.491 122.799 121.300 0.013 0.000 2.321 7 W HA -0.237 4.396 4.660 -0.046 0.000 0.306 7 W C 2.631 179.159 176.519 0.014 0.000 1.217 7 W CA 1.128 58.478 57.345 0.009 0.000 1.257 7 W CB -0.103 29.360 29.460 0.006 0.000 1.145 7 W HN 0.200 nan 8.180 nan 0.000 0.509 8 Q N 0.192 120.138 119.800 0.245 0.000 2.084 8 Q HA -0.261 4.055 4.340 -0.040 0.000 0.202 8 Q C 2.258 178.331 176.000 0.122 0.000 0.978 8 Q CA 1.557 57.453 55.803 0.154 0.000 0.844 8 Q CB -0.269 28.533 28.738 0.106 0.000 0.898 8 Q HN 0.363 nan 8.270 nan 0.000 0.426 9 Q N -0.427 119.428 119.800 0.092 0.000 2.050 9 Q HA -0.154 4.161 4.340 -0.040 0.000 0.202 9 Q C 2.274 178.341 176.000 0.112 0.000 0.980 9 Q CA 1.722 57.571 55.803 0.078 0.000 0.840 9 Q CB -0.157 28.605 28.738 0.040 0.000 0.898 9 Q HN 0.314 nan 8.270 nan 0.000 0.424 10 V N 1.588 121.574 119.914 0.121 0.000 2.252 10 V HA -0.280 3.815 4.120 -0.040 0.000 0.249 10 V C 2.323 178.541 176.094 0.207 0.000 1.056 10 V CA 1.734 64.130 62.300 0.161 0.000 1.022 10 V CB -0.591 31.342 31.823 0.183 0.000 0.641 10 V HN 0.332 nan 8.190 nan 0.000 0.445 11 L N 0.126 121.473 121.223 0.207 0.000 2.291 11 L HA -0.091 4.225 4.340 -0.040 0.000 0.214 11 L C 2.436 179.409 176.870 0.171 0.000 1.120 11 L CA 1.144 56.100 54.840 0.194 0.000 0.799 11 L CB -0.696 41.447 42.059 0.140 0.000 0.925 11 L HN 0.483 nan 8.230 nan 0.000 0.446 12 N N 0.608 119.384 118.700 0.125 0.000 2.080 12 N HA -0.143 4.573 4.740 -0.040 0.000 0.189 12 N C 1.847 177.384 175.510 0.045 0.000 1.036 12 N CA 1.363 54.459 53.050 0.075 0.000 0.846 12 N CB 0.165 38.688 38.487 0.060 0.000 1.015 12 N HN 0.067 nan 8.380 nan 0.000 0.423 13 V N 0.929 120.884 119.914 0.068 0.000 2.324 13 V HA -0.230 3.866 4.120 -0.040 0.000 0.250 13 V C 2.170 178.238 176.094 -0.044 0.000 1.060 13 V CA 1.661 63.959 62.300 -0.005 0.000 1.042 13 V CB -0.826 31.037 31.823 0.067 0.000 0.650 13 V HN 0.528 nan 8.190 nan 0.000 0.450 14 W N 1.081 122.315 121.300 -0.111 0.000 2.374 14 W HA -0.142 4.494 4.660 -0.039 0.000 0.288 14 W C 2.185 178.610 176.519 -0.157 0.000 1.218 14 W CA 1.421 58.686 57.345 -0.133 0.000 1.245 14 W CB -0.418 28.999 29.460 -0.071 0.000 1.126 14 W HN 0.399 nan 8.180 nan 0.000 0.545 15 G N 1.132 109.893 108.800 -0.065 0.000 2.503 15 G HA2 -0.346 3.590 3.960 -0.040 0.000 0.221 15 G HA3 -0.346 3.590 3.960 -0.040 0.000 0.221 15 G C 1.567 176.298 174.900 -0.283 0.000 1.131 15 G CA 1.277 46.293 45.100 -0.140 0.000 0.756 15 G HN 0.277 nan 8.290 nan 0.000 0.572 16 K N -0.165 120.017 120.400 -0.363 0.000 2.026 16 K HA -0.021 4.275 4.320 -0.040 0.000 0.208 16 K C 2.587 178.801 176.600 -0.644 0.000 1.048 16 K CA 1.178 57.191 56.287 -0.456 0.000 0.929 16 K CB -0.352 31.720 32.500 -0.713 0.000 0.713 16 K HN 0.229 nan 8.250 nan 0.000 0.439 17 V N 2.041 121.374 119.914 -0.967 0.000 2.343 17 V HA -0.234 3.862 4.120 -0.040 0.000 0.247 17 V C 1.943 177.501 176.094 -0.894 0.000 1.051 17 V CA 1.793 63.270 62.300 -1.371 0.000 1.036 17 V CB -0.456 30.341 31.823 -1.710 0.000 0.654 17 V HN 0.336 nan 8.190 nan 0.000 0.451 18 E N 0.251 120.016 120.200 -0.725 0.000 2.268 18 E HA -0.131 4.195 4.350 -0.040 0.000 0.195 18 E C 2.224 178.693 176.600 -0.219 0.000 0.995 18 E CA 1.043 57.214 56.400 -0.382 0.000 0.836 18 E CB -0.243 29.316 29.700 -0.236 0.000 0.763 18 E HN 0.621 nan 8.360 nan 0.000 0.491 19 A N 1.252 123.945 122.820 -0.212 0.000 2.066 19 A HA -0.122 4.174 4.320 -0.040 0.000 0.218 19 A C 0.983 178.538 177.584 -0.049 0.000 1.157 19 A CA 1.084 53.063 52.037 -0.097 0.000 0.670 19 A CB 0.290 19.252 19.000 -0.062 0.000 0.804 19 A HN 0.103 nan 8.150 nan 0.000 0.453 20 D N -1.726 118.643 120.400 -0.052 0.000 2.823 20 D HA 0.182 4.798 4.640 -0.040 0.000 0.255 20 D C 0.354 176.692 176.300 0.062 0.000 1.257 20 D CA -0.442 53.585 54.000 0.045 0.000 0.803 20 D CB -0.398 40.475 40.800 0.122 0.000 1.384 20 D HN 0.115 nan 8.370 nan 0.000 0.541 21 I N 1.540 122.078 120.570 -0.053 0.000 2.179 21 I HA -0.136 4.009 4.170 -0.040 0.000 0.242 21 I C 2.040 178.149 176.117 -0.012 0.000 1.088 21 I CA 1.808 63.059 61.300 -0.081 0.000 1.357 21 I CB 0.247 38.199 38.000 -0.080 0.000 1.051 21 I HN 0.334 nan 8.210 nan 0.000 0.409 22 A N 0.417 123.235 122.820 -0.002 0.000 1.908 22 A HA -0.143 4.152 4.320 -0.040 0.000 0.218 22 A C 2.358 179.933 177.584 -0.015 0.000 1.181 22 A CA 1.829 53.864 52.037 -0.003 0.000 0.627 22 A CB -1.700 17.299 19.000 -0.001 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.445 23 G N -1.298 107.494 108.800 -0.013 0.000 2.404 23 G HA2 -0.204 3.731 3.960 -0.040 0.000 0.215 23 G HA3 -0.204 3.731 3.960 -0.040 0.000 0.215 23 G C 1.383 176.204 174.900 -0.133 0.000 1.174 23 G CA 1.274 46.326 45.100 -0.080 0.000 0.780 23 G HN 0.677 nan 8.290 nan 0.000 0.537 24 H N 0.245 119.245 119.070 -0.116 0.000 2.321 24 H HA 0.022 4.553 4.556 -0.041 0.000 0.300 24 H C 2.835 178.095 175.328 -0.113 0.000 1.087 24 H CA 1.456 57.426 56.048 -0.129 0.000 1.319 24 H CB -0.432 29.219 29.762 -0.185 0.000 1.379 24 H HN 0.356 nan 8.280 nan 0.000 0.501 25 G N 0.008 108.816 108.800 0.014 0.000 2.459 25 G HA2 -0.347 3.589 3.960 -0.040 0.000 0.217 25 G HA3 -0.347 3.589 3.960 -0.040 0.000 0.217 25 G C 1.581 176.434 174.900 -0.079 0.000 1.183 25 G CA 0.894 45.978 45.100 -0.028 0.000 0.776 25 G HN 0.439 nan 8.290 nan 0.000 0.552 26 Q N 0.139 119.887 119.800 -0.086 0.000 2.045 26 Q HA -0.198 4.117 4.340 -0.040 0.000 0.206 26 Q C 2.461 178.371 176.000 -0.149 0.000 0.991 26 Q CA 2.017 57.746 55.803 -0.125 0.000 0.851 26 Q CB -0.216 28.463 28.738 -0.099 0.000 0.911 26 Q HN 0.658 nan 8.270 nan 0.000 0.418 27 E N -0.568 119.555 120.200 -0.129 0.000 2.110 27 E HA -0.164 4.162 4.350 -0.040 0.000 0.193 27 E C 2.138 178.676 176.600 -0.103 0.000 0.988 27 E CA 1.286 57.615 56.400 -0.119 0.000 0.804 27 E CB 0.034 29.655 29.700 -0.132 0.000 0.745 27 E HN 0.220 nan 8.360 nan 0.000 0.458 28 V N 1.635 121.495 119.914 -0.090 0.000 2.255 28 V HA -0.279 3.817 4.120 -0.040 0.000 0.247 28 V C 2.335 178.317 176.094 -0.187 0.000 1.051 28 V CA 1.629 63.885 62.300 -0.073 0.000 1.018 28 V CB -0.417 31.392 31.823 -0.023 0.000 0.641 28 V HN 0.265 nan 8.190 nan 0.000 0.445 29 L N -0.964 120.074 121.223 -0.309 0.000 2.056 29 L HA -0.147 4.169 4.340 -0.040 0.000 0.207 29 L C 2.350 178.728 176.870 -0.819 0.000 1.078 29 L CA 1.497 55.922 54.840 -0.691 0.000 0.749 29 L CB -0.460 41.161 42.059 -0.730 0.000 0.901 29 L HN 0.269 nan 8.230 nan 0.000 0.433 30 I N -0.312 120.001 120.570 -0.429 0.000 2.163 30 I HA -0.330 3.816 4.170 -0.040 0.000 0.243 30 I C 2.827 178.843 176.117 -0.169 0.000 1.085 30 I CA 1.113 62.272 61.300 -0.236 0.000 1.347 30 I CB -0.260 37.657 38.000 -0.138 0.000 1.044 30 I HN 0.239 nan 8.210 nan 0.000 0.408 31 R N 1.298 121.709 120.500 -0.148 0.000 2.083 31 R HA -0.220 4.096 4.340 -0.040 0.000 0.237 31 R C 2.151 178.400 176.300 -0.085 0.000 1.137 31 R CA 1.749 57.787 56.100 -0.103 0.000 0.951 31 R CB -0.917 29.357 30.300 -0.043 0.000 0.851 31 R HN 0.260 nan 8.270 nan 0.000 0.434 32 L N -0.363 120.796 121.223 -0.107 0.000 1.989 32 L HA -0.103 4.213 4.340 -0.040 0.000 0.211 32 L C 1.923 178.860 176.870 0.112 0.000 1.071 32 L CA 1.855 56.697 54.840 0.004 0.000 0.749 32 L CB -0.691 41.303 42.059 -0.108 0.000 0.890 32 L HN 0.162 nan 8.230 nan 0.000 0.431 33 F N -0.198 119.733 119.950 -0.031 0.000 2.186 33 F HA -0.111 4.390 4.527 -0.044 0.000 0.299 33 F C 2.732 178.476 175.800 -0.092 0.000 1.090 33 F CA 1.414 59.379 58.000 -0.059 0.000 1.307 33 F CB -1.970 36.963 39.000 -0.112 0.000 1.019 33 F HN 0.332 nan 8.300 nan 0.000 0.489 34 T N -2.761 111.836 114.554 0.071 0.000 2.896 34 T HA 0.040 4.366 4.350 -0.040 0.000 0.263 34 T C 2.336 176.953 174.700 -0.138 0.000 1.050 34 T CA 1.125 63.205 62.100 -0.034 0.000 1.140 34 T CB -1.022 67.813 68.868 -0.054 0.000 0.877 34 T HN 0.232 nan 8.240 nan 0.000 0.457 35 G N 0.475 109.141 108.800 -0.224 0.000 2.464 35 G HA2 0.004 3.939 3.960 -0.040 0.000 0.217 35 G HA3 0.004 3.939 3.960 -0.040 0.000 0.217 35 G C 0.635 175.005 174.900 -0.884 0.000 1.138 35 G CA 0.117 44.901 45.100 -0.527 0.000 0.793 35 G HN 0.694 nan 8.290 nan 0.000 0.539 36 H N -0.371 118.573 119.070 -0.211 0.000 2.488 36 H HA 0.203 4.740 4.556 -0.032 0.000 0.237 36 H C -2.100 173.164 175.328 -0.107 0.000 1.395 36 H CA -1.341 54.544 56.048 -0.272 0.000 1.491 36 H CB 1.857 31.268 29.762 -0.584 0.000 1.567 36 H HN 0.104 nan 8.280 nan 0.000 0.508 37 P HA -0.196 nan 4.420 nan 0.000 0.221 37 P C 1.818 179.132 177.300 0.024 0.000 1.145 37 P CA 1.067 64.171 63.100 0.007 0.000 0.795 37 P CB 0.406 32.095 31.700 -0.018 0.000 0.775 38 E N 0.098 120.324 120.200 0.043 0.000 2.209 38 E HA -0.197 4.129 4.350 -0.040 0.000 0.196 38 E C 1.437 178.082 176.600 0.074 0.000 0.993 38 E CA 2.139 58.590 56.400 0.083 0.000 0.819 38 E CB -1.648 28.148 29.700 0.160 0.000 0.745 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.254 114.293 114.554 -0.011 0.000 2.821 39 T HA -0.116 4.209 4.350 -0.040 0.000 0.267 39 T C 2.074 176.939 174.700 0.276 0.000 1.046 39 T CA 1.001 63.135 62.100 0.058 0.000 1.139 39 T CB -0.507 68.423 68.868 0.103 0.000 0.871 39 T HN 0.128 nan 8.240 nan 0.000 0.454 40 L N 1.441 122.693 121.223 0.049 0.000 2.079 40 L HA -0.064 4.252 4.340 -0.040 0.000 0.210 40 L C 2.500 179.383 176.870 0.021 0.000 1.081 40 L CA 1.806 56.483 54.840 -0.272 0.000 0.752 40 L CB -0.634 41.158 42.059 -0.445 0.000 0.896 40 L HN 0.138 nan 8.230 nan 0.000 0.433 41 E N -0.192 120.045 120.200 0.062 0.000 2.265 41 E HA -0.178 4.148 4.350 -0.040 0.000 0.196 41 E C 1.932 178.592 176.600 0.099 0.000 0.996 41 E CA 0.601 57.048 56.400 0.078 0.000 0.832 41 E CB -0.218 29.532 29.700 0.083 0.000 0.756 41 E HN 0.478 nan 8.360 nan 0.000 0.491 42 K N -0.054 120.429 120.400 0.139 0.000 2.365 42 K HA -0.010 4.286 4.320 -0.040 0.000 0.199 42 K C 0.227 176.711 176.600 -0.193 0.000 1.045 42 K CA 0.269 56.558 56.287 0.003 0.000 0.962 42 K CB -0.115 32.393 32.500 0.013 0.000 0.759 42 K HN 0.091 nan 8.250 nan 0.000 0.469 43 F N 1.437 121.383 119.950 -0.006 0.000 2.311 43 F HA 0.161 4.664 4.527 -0.040 0.000 0.371 43 F C 0.994 176.720 175.800 -0.124 0.000 1.083 43 F CA -0.826 57.119 58.000 -0.090 0.000 1.113 43 F CB 1.163 40.145 39.000 -0.031 0.000 1.349 43 F HN -0.173 nan 8.300 nan 0.000 0.470 44 D N 1.649 122.055 120.400 0.009 0.000 2.182 44 D HA -0.200 4.415 4.640 -0.040 0.000 0.201 44 D C 2.052 178.337 176.300 -0.024 0.000 0.986 44 D CA 1.357 55.355 54.000 -0.004 0.000 0.847 44 D CB 0.079 40.867 40.800 -0.022 0.000 0.942 44 D HN 0.566 nan 8.370 nan 0.000 0.467 45 K N -0.481 119.831 120.400 -0.148 0.000 2.486 45 K HA -0.033 4.263 4.320 -0.040 0.000 0.194 45 K C 0.683 177.134 176.600 -0.248 0.000 1.033 45 K CA 0.693 56.821 56.287 -0.265 0.000 1.004 45 K CB -0.007 32.207 32.500 -0.477 0.000 0.798 45 K HN 0.052 nan 8.250 nan 0.000 0.495 46 F N 1.715 121.688 119.950 0.038 0.000 2.746 46 F HA 0.241 4.742 4.527 -0.043 0.000 0.320 46 F C 1.515 177.110 175.800 -0.340 0.000 1.097 46 F CA -0.883 56.980 58.000 -0.228 0.000 1.195 46 F CB 0.490 39.242 39.000 -0.413 0.000 1.056 46 F HN -0.013 nan 8.300 nan 0.000 0.562 47 K N 0.833 121.235 120.400 0.005 0.000 2.211 47 K HA -0.235 4.061 4.320 -0.040 0.000 0.204 47 K C 1.396 177.975 176.600 -0.034 0.000 1.047 47 K CA 2.276 58.546 56.287 -0.029 0.000 0.935 47 K CB -1.038 31.477 32.500 0.025 0.000 0.728 47 K HN 0.493 nan 8.250 nan 0.000 0.452 48 H N 0.328 119.410 119.070 0.021 0.000 2.546 48 H HA 0.151 4.683 4.556 -0.040 0.000 0.277 48 H C 0.332 175.670 175.328 0.017 0.000 1.004 48 H CA 0.049 56.109 56.048 0.019 0.000 1.231 48 H CB -0.308 29.470 29.762 0.027 0.000 1.382 48 H HN 0.045 nan 8.280 nan 0.000 0.580 49 L N 1.967 122.900 121.223 -0.484 0.000 2.385 49 L HA 0.113 4.429 4.340 -0.040 0.000 0.285 49 L C 0.661 177.444 176.870 -0.145 0.000 1.125 49 L CA -0.347 54.301 54.840 -0.320 0.000 0.890 49 L CB 0.682 42.523 42.059 -0.363 0.000 1.251 49 L HN 0.200 nan 8.230 nan 0.000 0.445 50 K N 0.909 121.270 120.400 -0.064 0.000 2.314 50 K HA 0.094 4.390 4.320 -0.040 0.000 0.198 50 K C 0.805 177.384 176.600 -0.035 0.000 1.045 50 K CA 0.370 56.634 56.287 -0.038 0.000 0.988 50 K CB 0.215 32.709 32.500 -0.008 0.000 0.783 50 K HN 0.675 nan 8.250 nan 0.000 0.484 51 T N -3.567 110.967 114.554 -0.034 0.000 2.906 51 T HA 0.280 4.606 4.350 -0.040 0.000 0.295 51 T C 0.932 175.614 174.700 -0.030 0.000 1.075 51 T CA -0.835 61.249 62.100 -0.027 0.000 1.005 51 T CB 2.468 71.327 68.868 -0.016 0.000 1.136 51 T HN 0.016 nan 8.240 nan 0.000 0.498 52 E N 0.712 120.896 120.200 -0.027 0.000 2.118 52 E HA -0.141 4.184 4.350 -0.040 0.000 0.195 52 E C 2.209 178.793 176.600 -0.027 0.000 0.992 52 E CA 1.403 57.786 56.400 -0.028 0.000 0.804 52 E CB -0.478 29.204 29.700 -0.030 0.000 0.741 52 E HN 0.774 nan 8.360 nan 0.000 0.458 53 A N 1.074 123.882 122.820 -0.021 0.000 1.883 53 A HA -0.267 4.029 4.320 -0.040 0.000 0.217 53 A C 1.955 179.533 177.584 -0.010 0.000 1.186 53 A CA 1.865 53.893 52.037 -0.015 0.000 0.624 53 A CB -0.588 18.406 19.000 -0.009 0.000 0.822 53 A HN 0.349 nan 8.150 nan 0.000 0.444 54 E N -0.737 119.459 120.200 -0.007 0.000 2.077 54 E HA -0.190 4.136 4.350 -0.040 0.000 0.193 54 E C 2.146 178.740 176.600 -0.010 0.000 0.989 54 E CA 1.528 57.932 56.400 0.006 0.000 0.800 54 E CB -0.274 29.433 29.700 0.010 0.000 0.746 54 E HN 0.679 nan 8.360 nan 0.000 0.452 55 M N 0.449 120.025 119.600 -0.040 0.000 2.080 55 M HA -0.204 4.251 4.480 -0.040 0.000 0.260 55 M C 2.366 178.631 176.300 -0.058 0.000 1.068 55 M CA 1.400 56.661 55.300 -0.064 0.000 1.109 55 M CB -0.227 32.344 32.600 -0.047 0.000 1.342 55 M HN -0.127 nan 8.290 nan 0.000 0.405 56 K N 0.779 121.152 120.400 -0.044 0.000 2.147 56 K HA -0.052 4.243 4.320 -0.040 0.000 0.205 56 K C 1.637 178.222 176.600 -0.025 0.000 1.049 56 K CA 1.604 57.866 56.287 -0.042 0.000 0.936 56 K CB -0.256 32.221 32.500 -0.038 0.000 0.722 56 K HN 0.305 nan 8.250 nan 0.000 0.446 57 A N -0.306 122.509 122.820 -0.008 0.000 2.208 57 A HA 0.093 4.388 4.320 -0.040 0.000 0.209 57 A C 0.824 178.426 177.584 0.031 0.000 1.161 57 A CA 0.367 52.410 52.037 0.010 0.000 0.782 57 A CB -0.218 18.793 19.000 0.018 0.000 0.816 57 A HN 0.239 nan 8.150 nan 0.000 0.477 58 S N 0.538 116.258 115.700 0.032 0.000 2.448 58 S HA 0.175 4.620 4.470 -0.040 0.000 0.279 58 S C 0.841 175.482 174.600 0.067 0.000 1.195 58 S CA -0.491 57.756 58.200 0.077 0.000 1.051 58 S CB 0.253 63.507 63.200 0.089 0.000 0.948 58 S HN 0.404 nan 8.310 nan 0.000 0.493 59 E N 3.769 124.019 120.200 0.085 0.000 2.152 59 E HA -0.109 4.217 4.350 -0.040 0.000 0.192 59 E C 1.166 177.838 176.600 0.119 0.000 0.983 59 E CA 0.897 57.343 56.400 0.077 0.000 0.818 59 E CB -0.171 29.568 29.700 0.066 0.000 0.758 59 E HN 0.815 nan 8.360 nan 0.000 0.467 60 D N 0.624 121.135 120.400 0.184 0.000 2.183 60 D HA -0.079 4.536 4.640 -0.040 0.000 0.203 60 D C 2.034 178.564 176.300 0.383 0.000 0.969 60 D CA 0.299 54.466 54.000 0.279 0.000 0.842 60 D CB 0.025 41.020 40.800 0.326 0.000 0.957 60 D HN 0.095 nan 8.370 nan 0.000 0.484 61 L N 0.232 121.591 121.223 0.225 0.000 2.056 61 L HA -0.121 4.195 4.340 -0.040 0.000 0.207 61 L C 2.265 179.130 176.870 -0.009 0.000 1.078 61 L CA 1.340 56.102 54.840 -0.130 0.000 0.749 61 L CB -0.288 41.510 42.059 -0.435 0.000 0.901 61 L HN -0.043 nan 8.230 nan 0.000 0.433 62 K N 0.211 120.622 120.400 0.018 0.000 2.057 62 K HA -0.275 4.021 4.320 -0.040 0.000 0.207 62 K C 2.266 178.905 176.600 0.065 0.000 1.049 62 K CA 1.720 58.017 56.287 0.016 0.000 0.931 62 K CB -0.146 32.360 32.500 0.010 0.000 0.714 62 K HN 0.240 nan 8.250 nan 0.000 0.440 63 K N -0.117 120.353 120.400 0.118 0.000 2.009 63 K HA -0.273 4.023 4.320 -0.040 0.000 0.210 63 K C 2.207 178.911 176.600 0.173 0.000 1.049 63 K CA 2.103 58.472 56.287 0.136 0.000 0.929 63 K CB -0.334 32.261 32.500 0.158 0.000 0.714 63 K HN 0.285 nan 8.250 nan 0.000 0.440 64 H N -0.407 118.775 119.070 0.186 0.000 2.352 64 H HA -0.057 4.473 4.556 -0.043 0.000 0.299 64 H C 1.851 177.266 175.328 0.143 0.000 1.097 64 H CA 2.161 58.343 56.048 0.224 0.000 1.311 64 H CB -0.594 29.417 29.762 0.415 0.000 1.377 64 H HN 0.417 nan 8.280 nan 0.000 0.504 65 G N -1.297 107.525 108.800 0.037 0.000 2.440 65 G HA2 -0.284 3.652 3.960 -0.040 0.000 0.218 65 G HA3 -0.284 3.652 3.960 -0.040 0.000 0.218 65 G C 1.784 176.662 174.900 -0.037 0.000 1.154 65 G CA 1.341 46.418 45.100 -0.037 0.000 0.767 65 G HN 0.465 nan 8.290 nan 0.000 0.552 66 T N 0.762 115.311 114.554 -0.008 0.000 2.746 66 T HA -0.112 4.214 4.350 -0.040 0.000 0.267 66 T C 2.536 177.236 174.700 -0.000 0.000 1.039 66 T CA 1.202 63.304 62.100 0.005 0.000 1.142 66 T CB -0.266 68.615 68.868 0.022 0.000 0.866 66 T HN 0.066 nan 8.240 nan 0.000 0.444 67 V N 1.190 121.084 119.914 -0.033 0.000 2.295 67 V HA -0.165 3.931 4.120 -0.040 0.000 0.246 67 V C 2.652 178.717 176.094 -0.048 0.000 1.049 67 V CA 1.379 63.657 62.300 -0.036 0.000 1.024 67 V CB -0.706 31.091 31.823 -0.043 0.000 0.648 67 V HN 0.314 nan 8.190 nan 0.000 0.447 68 V N -0.249 119.582 119.914 -0.137 0.000 2.233 68 V HA -0.278 3.818 4.120 -0.040 0.000 0.247 68 V C 2.280 178.397 176.094 0.038 0.000 1.050 68 V CA 2.198 64.470 62.300 -0.047 0.000 1.010 68 V CB -0.543 31.247 31.823 -0.055 0.000 0.637 68 V HN 0.436 nan 8.190 nan 0.000 0.444 69 L N -0.550 120.713 121.223 0.067 0.000 2.156 69 L HA -0.128 4.188 4.340 -0.040 0.000 0.208 69 L C 2.593 179.619 176.870 0.260 0.000 1.095 69 L CA 1.612 56.569 54.840 0.195 0.000 0.770 69 L CB -0.917 41.216 42.059 0.124 0.000 0.914 69 L HN 0.396 nan 8.230 nan 0.000 0.439 70 T N 0.110 114.748 114.554 0.141 0.000 2.746 70 T HA -0.150 4.175 4.350 -0.040 0.000 0.267 70 T C 2.049 176.795 174.700 0.078 0.000 1.039 70 T CA 1.353 63.531 62.100 0.130 0.000 1.142 70 T CB -0.142 68.774 68.868 0.079 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 A N 1.373 124.222 122.820 0.049 0.000 1.877 71 A HA -0.027 4.268 4.320 -0.040 0.000 0.216 71 A C 2.245 179.792 177.584 -0.061 0.000 1.186 71 A CA 1.357 53.405 52.037 0.018 0.000 0.620 71 A CB -0.904 18.125 19.000 0.048 0.000 0.822 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.258 121.416 121.223 -0.108 0.000 2.012 72 L HA -0.073 4.243 4.340 -0.040 0.000 0.210 72 L C 2.416 178.983 176.870 -0.505 0.000 1.073 72 L CA 2.432 57.072 54.840 -0.335 0.000 0.748 72 L CB -1.149 40.722 42.059 -0.314 0.000 0.891 72 L HN 0.318 nan 8.230 nan 0.000 0.431 73 G N -1.232 107.311 108.800 -0.427 0.000 2.442 73 G HA2 -0.226 3.710 3.960 -0.040 0.000 0.219 73 G HA3 -0.226 3.710 3.960 -0.040 0.000 0.219 73 G C 1.529 176.195 174.900 -0.391 0.000 1.141 73 G CA 0.641 45.319 45.100 -0.703 0.000 0.763 73 G HN 0.616 nan 8.290 nan 0.000 0.554 74 G N 1.083 109.779 108.800 -0.173 0.000 2.446 74 G HA2 -0.206 3.729 3.960 -0.040 0.000 0.217 74 G HA3 -0.206 3.729 3.960 -0.040 0.000 0.217 74 G C 1.781 176.603 174.900 -0.130 0.000 1.168 74 G CA 0.905 45.941 45.100 -0.106 0.000 0.771 74 G HN 0.442 nan 8.290 nan 0.000 0.551 75 I N 0.357 120.841 120.570 -0.144 0.000 2.179 75 I HA -0.140 4.006 4.170 -0.040 0.000 0.242 75 I C 2.762 178.819 176.117 -0.099 0.000 1.088 75 I CA 0.735 61.989 61.300 -0.077 0.000 1.357 75 I CB -0.219 37.730 38.000 -0.085 0.000 1.051 75 I HN 0.128 nan 8.210 nan 0.000 0.409 76 L N 0.381 121.446 121.223 -0.263 0.000 2.042 76 L HA -0.232 4.084 4.340 -0.040 0.000 0.210 76 L C 2.358 179.067 176.870 -0.269 0.000 1.076 76 L CA 1.521 56.218 54.840 -0.238 0.000 0.749 76 L CB -0.589 41.182 42.059 -0.480 0.000 0.893 76 L HN 0.183 nan 8.230 nan 0.000 0.432 77 K N -0.285 119.948 120.400 -0.280 0.000 2.442 77 K HA -0.107 4.189 4.320 -0.040 0.000 0.198 77 K C 1.719 178.171 176.600 -0.246 0.000 1.042 77 K CA 0.544 56.697 56.287 -0.225 0.000 0.958 77 K CB 0.072 32.479 32.500 -0.155 0.000 0.766 77 K HN 0.110 nan 8.250 nan 0.000 0.474 78 K N 0.842 121.100 120.400 -0.238 0.000 2.418 78 K HA 0.022 4.318 4.320 -0.040 0.000 0.195 78 K C -0.014 176.348 176.600 -0.396 0.000 1.035 78 K CA 0.349 56.506 56.287 -0.215 0.000 1.003 78 K CB 0.197 32.651 32.500 -0.077 0.000 0.793 78 K HN 0.089 nan 8.250 nan 0.000 0.494 79 K N -0.037 119.881 120.400 -0.804 0.000 3.148 79 K HA -0.245 4.051 4.320 -0.040 0.000 0.267 79 K C 0.653 176.609 176.600 -1.074 0.000 0.996 79 K CA 0.328 55.502 56.287 -1.855 0.000 0.737 79 K CB -1.967 29.605 32.500 -1.545 0.000 1.308 79 K HN 0.498 nan 8.250 nan 0.000 0.470 80 G N -0.300 108.149 108.800 -0.585 0.000 2.241 80 G HA2 -0.316 3.619 3.960 -0.040 0.000 0.244 80 G HA3 -0.316 3.619 3.960 -0.040 0.000 0.244 80 G C -0.027 174.377 174.900 -0.827 0.000 0.998 80 G CA 0.444 45.237 45.100 -0.511 0.000 0.621 80 G HN 0.580 nan 8.290 nan 0.000 0.519 81 H N 1.222 120.034 119.070 -0.431 0.000 2.768 81 H HA 0.437 4.971 4.556 -0.037 0.000 0.228 81 H C 1.368 176.599 175.328 -0.162 0.000 1.812 81 H CA 0.591 56.478 56.048 -0.268 0.000 1.273 81 H CB -0.568 29.079 29.762 -0.192 0.000 1.631 81 H HN 0.797 nan 8.280 nan 0.000 0.526 82 H N -1.221 117.853 119.070 0.007 0.000 2.662 82 H HA 0.133 4.664 4.556 -0.041 0.000 0.268 82 H C 1.271 176.609 175.328 0.016 0.000 1.152 82 H CA -0.044 56.009 56.048 0.008 0.000 1.072 82 H CB 0.622 30.392 29.762 0.013 0.000 1.660 82 H HN 0.324 nan 8.280 nan 0.000 0.584 83 E N 2.797 123.131 120.200 0.224 0.000 2.065 83 E HA -0.233 4.092 4.350 -0.040 0.000 0.201 83 E C 2.364 179.020 176.600 0.094 0.000 1.016 83 E CA 2.366 58.855 56.400 0.149 0.000 0.818 83 E CB -0.332 29.418 29.700 0.084 0.000 0.749 83 E HN 0.525 nan 8.360 nan 0.000 0.453 84 A N -0.013 122.852 122.820 0.076 0.000 1.933 84 A HA -0.198 4.097 4.320 -0.040 0.000 0.218 84 A C 2.072 179.686 177.584 0.050 0.000 1.175 84 A CA 1.940 54.007 52.037 0.051 0.000 0.628 84 A CB -0.631 18.393 19.000 0.039 0.000 0.814 84 A HN 0.338 nan 8.150 nan 0.000 0.444 85 E N -0.626 119.612 120.200 0.063 0.000 2.076 85 E HA -0.018 4.308 4.350 -0.040 0.000 0.190 85 E C 1.933 178.553 176.600 0.035 0.000 0.979 85 E CA 0.969 57.400 56.400 0.051 0.000 0.807 85 E CB -0.224 29.510 29.700 0.056 0.000 0.761 85 E HN 0.597 nan 8.360 nan 0.000 0.454 86 L N 0.533 121.764 121.223 0.013 0.000 2.127 86 L HA -0.022 4.294 4.340 -0.040 0.000 0.203 86 L C 2.213 179.060 176.870 -0.038 0.000 1.080 86 L CA 1.118 55.922 54.840 -0.060 0.000 0.768 86 L CB -0.059 41.868 42.059 -0.220 0.000 0.924 86 L HN -0.020 nan 8.230 nan 0.000 0.444 87 K N 0.205 120.605 120.400 -0.001 0.000 2.034 87 K HA -0.196 4.099 4.320 -0.040 0.000 0.214 87 K C -0.632 175.980 176.600 0.020 0.000 1.051 87 K CA 2.244 58.537 56.287 0.010 0.000 0.931 87 K CB -1.096 31.418 32.500 0.022 0.000 0.715 87 K HN 0.315 nan 8.250 nan 0.000 0.446 88 P HA -0.152 nan 4.420 nan 0.000 0.218 88 P C 1.573 178.919 177.300 0.076 0.000 1.149 88 P CA 1.250 64.377 63.100 0.044 0.000 0.817 88 P CB -0.049 31.680 31.700 0.048 0.000 0.785 89 L N -0.378 120.887 121.223 0.070 0.000 2.027 89 L HA -0.142 4.174 4.340 -0.040 0.000 0.206 89 L C 2.793 179.709 176.870 0.077 0.000 1.074 89 L CA 1.684 56.576 54.840 0.085 0.000 0.745 89 L CB -1.317 40.744 42.059 0.003 0.000 0.898 89 L HN -0.047 nan 8.230 nan 0.000 0.433 90 A N -0.310 122.516 122.820 0.009 0.000 1.892 90 A HA -0.297 3.999 4.320 -0.040 0.000 0.218 90 A C 2.185 179.874 177.584 0.175 0.000 1.188 90 A CA 1.964 54.057 52.037 0.093 0.000 0.631 90 A CB -0.586 18.429 19.000 0.025 0.000 0.822 90 A HN 0.528 nan 8.150 nan 0.000 0.447 91 Q N -0.313 119.533 119.800 0.075 0.000 2.083 91 Q HA -0.124 4.192 4.340 -0.040 0.000 0.198 91 Q C 2.520 178.485 176.000 -0.060 0.000 0.969 91 Q CA 1.784 57.584 55.803 -0.004 0.000 0.838 91 Q CB -0.274 28.456 28.738 -0.013 0.000 0.900 91 Q HN 0.876 nan 8.270 nan 0.000 0.436 92 S N -0.055 115.654 115.700 0.015 0.000 2.387 92 S HA -0.162 4.283 4.470 -0.040 0.000 0.226 92 S C 1.550 176.016 174.600 -0.225 0.000 1.026 92 S CA 1.093 59.219 58.200 -0.124 0.000 0.972 92 S CB -0.386 62.798 63.200 -0.026 0.000 0.814 92 S HN 0.388 nan 8.310 nan 0.000 0.477 93 H N 2.000 121.045 119.070 -0.041 0.000 2.389 93 H HA 0.352 4.883 4.556 -0.042 0.000 0.299 93 H C 2.481 177.618 175.328 -0.317 0.000 1.081 93 H CA 1.255 57.328 56.048 0.040 0.000 1.345 93 H CB -0.654 29.250 29.762 0.236 0.000 1.393 93 H HN 0.579 nan 8.280 nan 0.000 0.520 94 A N -0.278 122.251 122.820 -0.485 0.000 1.854 94 A HA -0.115 4.180 4.320 -0.040 0.000 0.214 94 A C 2.318 179.245 177.584 -1.096 0.000 1.192 94 A CA 1.963 53.135 52.037 -1.441 0.000 0.611 94 A CB -0.673 17.570 19.000 -1.262 0.000 0.832 94 A HN 0.425 nan 8.150 nan 0.000 0.442 95 T N -1.077 113.128 114.554 -0.580 0.000 2.976 95 T HA 0.031 4.357 4.350 -0.040 0.000 0.257 95 T C 1.969 176.459 174.700 -0.350 0.000 1.051 95 T CA 1.406 63.268 62.100 -0.397 0.000 1.141 95 T CB 0.054 68.771 68.868 -0.252 0.000 0.881 95 T HN 0.480 nan 8.240 nan 0.000 0.461 96 K N -0.130 120.016 120.400 -0.424 0.000 2.161 96 K HA 0.023 4.319 4.320 -0.040 0.000 0.205 96 K C 2.120 178.488 176.600 -0.387 0.000 1.035 96 K CA 0.401 56.425 56.287 -0.437 0.000 0.970 96 K CB 0.132 32.264 32.500 -0.614 0.000 0.866 96 K HN 0.256 nan 8.250 nan 0.000 0.461 97 H N 1.610 120.523 119.070 -0.262 0.000 2.535 97 H HA 0.098 4.627 4.556 -0.044 0.000 0.273 97 H C -0.116 175.090 175.328 -0.203 0.000 0.983 97 H CA 0.635 56.523 56.048 -0.267 0.000 1.238 97 H CB 0.309 29.831 29.762 -0.400 0.000 1.412 97 H HN 0.134 nan 8.280 nan 0.000 0.562 98 K N 0.568 120.850 120.400 -0.197 0.000 3.393 98 K HA -0.141 4.154 4.320 -0.040 0.000 0.272 98 K C -0.604 176.079 176.600 0.139 0.000 1.004 98 K CA 0.289 56.504 56.287 -0.120 0.000 0.764 98 K CB -2.115 30.414 32.500 0.048 0.000 1.373 98 K HN 0.250 nan 8.250 nan 0.000 0.458 99 I N 2.208 122.851 120.570 0.122 0.000 2.306 99 I HA 0.180 4.326 4.170 -0.040 0.000 0.288 99 I C -1.638 174.702 176.117 0.372 0.000 1.036 99 I CA -2.775 58.670 61.300 0.242 0.000 1.221 99 I CB 0.468 38.684 38.000 0.359 0.000 1.385 99 I HN -0.040 nan 8.210 nan 0.000 0.472 100 P HA 0.063 nan 4.420 nan 0.000 0.267 100 P C 1.275 178.603 177.300 0.048 0.000 1.200 100 P CA -0.165 62.901 63.100 -0.055 0.000 0.772 100 P CB 1.472 32.894 31.700 -0.463 0.000 0.855 101 I N 2.347 123.003 120.570 0.144 0.000 2.315 101 I HA -0.290 3.856 4.170 -0.040 0.000 0.251 101 I C 2.321 178.363 176.117 -0.125 0.000 1.125 101 I CA 1.851 63.134 61.300 -0.029 0.000 1.392 101 I CB -0.356 37.586 38.000 -0.097 0.000 1.065 101 I HN 0.332 nan 8.210 nan 0.000 0.424 102 K N -0.423 119.853 120.400 -0.206 0.000 2.113 102 K HA -0.247 4.049 4.320 -0.040 0.000 0.208 102 K C 1.930 178.191 176.600 -0.564 0.000 1.047 102 K CA 1.753 57.803 56.287 -0.396 0.000 0.928 102 K CB -0.266 31.994 32.500 -0.400 0.000 0.716 102 K HN 0.361 nan 8.250 nan 0.000 0.446 103 Y N 0.485 120.546 120.300 -0.399 0.000 2.314 103 Y HA -0.056 4.476 4.550 -0.030 0.000 0.293 103 Y C 1.822 177.718 175.900 -0.006 0.000 1.129 103 Y CA 0.575 58.575 58.100 -0.166 0.000 1.201 103 Y CB -0.471 38.084 38.460 0.160 0.000 0.999 103 Y HN 0.022 nan 8.280 nan 0.000 0.541 104 L N -0.273 121.036 121.223 0.144 0.000 2.093 104 L HA -0.180 4.136 4.340 -0.040 0.000 0.208 104 L C 2.445 179.374 176.870 0.100 0.000 1.085 104 L CA 1.519 56.440 54.840 0.135 0.000 0.755 104 L CB -0.504 41.571 42.059 0.027 0.000 0.904 104 L HN 0.186 nan 8.230 nan 0.000 0.435 105 E N 0.530 120.721 120.200 -0.015 0.000 2.038 105 E HA -0.240 4.085 4.350 -0.040 0.000 0.195 105 E C 2.245 178.921 176.600 0.127 0.000 1.000 105 E CA 1.531 57.934 56.400 0.005 0.000 0.803 105 E CB -0.045 29.592 29.700 -0.105 0.000 0.750 105 E HN 0.283 nan 8.360 nan 0.000 0.448 106 F N 1.117 121.081 119.950 0.022 0.000 2.065 106 F HA -0.211 4.310 4.527 -0.010 0.000 0.298 106 F C 2.484 178.307 175.800 0.038 0.000 1.112 106 F CA 1.004 58.952 58.000 -0.088 0.000 1.212 106 F CB -0.943 37.838 39.000 -0.366 0.000 0.975 106 F HN 0.144 nan 8.300 nan 0.000 0.476 107 I N -0.917 119.825 120.570 0.286 0.000 2.394 107 I HA -0.262 3.883 4.170 -0.040 0.000 0.251 107 I C 2.287 178.518 176.117 0.191 0.000 1.136 107 I CA 0.897 62.328 61.300 0.219 0.000 1.425 107 I CB -0.230 37.907 38.000 0.228 0.000 1.079 107 I HN 0.026 nan 8.210 nan 0.000 0.425 108 S N 0.742 116.560 115.700 0.196 0.000 2.359 108 S HA -0.224 4.222 4.470 -0.040 0.000 0.224 108 S C 1.546 176.254 174.600 0.181 0.000 1.035 108 S CA 1.736 60.042 58.200 0.177 0.000 1.018 108 S CB -0.378 62.925 63.200 0.172 0.000 0.876 108 S HN 0.509 nan 8.310 nan 0.000 0.448 109 D N 1.585 122.104 120.400 0.197 0.000 2.117 109 D HA -0.003 4.612 4.640 -0.040 0.000 0.197 109 D C 2.169 178.599 176.300 0.216 0.000 0.987 109 D CA 1.220 55.345 54.000 0.209 0.000 0.829 109 D CB -0.554 40.380 40.800 0.224 0.000 0.961 109 D HN 0.370 nan 8.370 nan 0.000 0.460 110 A N 0.731 123.667 122.820 0.194 0.000 1.908 110 A HA -0.178 4.117 4.320 -0.040 0.000 0.218 110 A C 2.388 180.077 177.584 0.175 0.000 1.181 110 A CA 1.069 53.206 52.037 0.168 0.000 0.627 110 A CB -0.782 18.286 19.000 0.113 0.000 0.818 110 A HN 0.217 nan 8.150 nan 0.000 0.445 111 I N -0.112 120.549 120.570 0.151 0.000 2.179 111 I HA -0.245 3.901 4.170 -0.040 0.000 0.242 111 I C 2.202 178.393 176.117 0.123 0.000 1.088 111 I CA 0.936 62.308 61.300 0.121 0.000 1.357 111 I CB -0.279 37.794 38.000 0.123 0.000 1.051 111 I HN 0.255 nan 8.210 nan 0.000 0.409 112 I N 0.355 121.043 120.570 0.197 0.000 2.208 112 I HA -0.334 3.812 4.170 -0.040 0.000 0.245 112 I C 2.613 178.924 176.117 0.322 0.000 1.097 112 I CA 1.947 63.420 61.300 0.289 0.000 1.363 112 I CB -1.607 36.593 38.000 0.334 0.000 1.051 112 I HN 0.371 nan 8.210 nan 0.000 0.413 113 H N 0.991 120.187 119.070 0.211 0.000 2.293 113 H HA -0.107 4.425 4.556 -0.041 0.000 0.300 113 H C 2.205 177.615 175.328 0.136 0.000 1.082 113 H CA 2.107 58.271 56.048 0.193 0.000 1.308 113 H CB -0.163 29.671 29.762 0.120 0.000 1.375 113 H HN 0.011 nan 8.280 nan 0.000 0.495 114 V N 0.817 120.787 119.914 0.092 0.000 2.332 114 V HA -0.288 3.807 4.120 -0.040 0.000 0.248 114 V C 2.724 178.767 176.094 -0.084 0.000 1.055 114 V CA 1.963 64.249 62.300 -0.024 0.000 1.038 114 V CB -0.720 31.115 31.823 0.020 0.000 0.651 114 V HN 0.412 nan 8.190 nan 0.000 0.450 115 L N -1.093 120.071 121.223 -0.098 0.000 2.012 115 L HA -0.203 4.112 4.340 -0.040 0.000 0.210 115 L C 2.690 179.484 176.870 -0.127 0.000 1.073 115 L CA 1.688 56.382 54.840 -0.243 0.000 0.748 115 L CB -0.906 40.592 42.059 -0.936 0.000 0.891 115 L HN 0.398 nan 8.230 nan 0.000 0.431 116 H N -1.246 117.859 119.070 0.059 0.000 2.352 116 H HA -0.161 4.370 4.556 -0.042 0.000 0.299 116 H C 2.615 177.903 175.328 -0.066 0.000 1.097 116 H CA 1.801 57.915 56.048 0.111 0.000 1.311 116 H CB -0.118 29.711 29.762 0.112 0.000 1.377 116 H HN 0.269 nan 8.280 nan 0.000 0.504 117 S N 0.274 115.912 115.700 -0.103 0.000 2.368 117 S HA -0.088 4.358 4.470 -0.040 0.000 0.224 117 S C 1.913 176.403 174.600 -0.184 0.000 1.029 117 S CA 1.067 59.154 58.200 -0.189 0.000 0.988 117 S CB 0.136 63.157 63.200 -0.299 0.000 0.838 117 S HN 0.374 nan 8.310 nan 0.000 0.462 118 K N -0.463 119.772 120.400 -0.275 0.000 2.305 118 K HA 0.073 4.369 4.320 -0.040 0.000 0.199 118 K C 0.160 176.332 176.600 -0.714 0.000 1.047 118 K CA 0.644 56.612 56.287 -0.532 0.000 0.976 118 K CB 0.053 32.104 32.500 -0.749 0.000 0.765 118 K HN 0.495 nan 8.250 nan 0.000 0.474 119 H N 0.409 119.453 119.070 -0.043 0.000 2.624 119 H HA 0.189 4.720 4.556 -0.041 0.000 0.233 119 H C -2.625 172.744 175.328 0.068 0.000 1.376 119 H CA -1.970 54.078 56.048 -0.001 0.000 1.137 119 H CB 0.335 30.080 29.762 -0.028 0.000 1.867 119 H HN 0.060 nan 8.280 nan 0.000 0.547 120 P HA 0.063 nan 4.420 nan 0.000 0.271 120 P C 1.190 178.569 177.300 0.133 0.000 1.226 120 P CA 1.026 64.208 63.100 0.135 0.000 0.765 120 P CB 1.151 32.884 31.700 0.054 0.000 0.835 121 G N 3.015 111.914 108.800 0.164 0.000 2.179 121 G HA2 -0.258 3.678 3.960 -0.040 0.000 0.260 121 G HA3 -0.258 3.678 3.960 -0.040 0.000 0.260 121 G C 0.483 175.458 174.900 0.126 0.000 0.977 121 G CA 0.495 45.667 45.100 0.119 0.000 0.641 121 G HN 0.576 nan 8.290 nan 0.000 0.533 122 D N -1.203 119.301 120.400 0.173 0.000 2.535 122 D HA 0.371 4.987 4.640 -0.040 0.000 0.229 122 D C -0.261 176.167 176.300 0.214 0.000 1.238 122 D CA -0.512 53.581 54.000 0.154 0.000 0.824 122 D CB -0.027 40.855 40.800 0.137 0.000 1.045 122 D HN 0.165 nan 8.370 nan 0.000 0.500 123 F N 0.730 120.697 119.950 0.028 0.000 2.691 123 F HA 0.613 5.114 4.527 -0.043 0.000 0.371 123 F C 0.328 176.136 175.800 0.014 0.000 1.159 123 F CA -1.097 56.867 58.000 -0.059 0.000 1.174 123 F CB 0.418 39.279 39.000 -0.231 0.000 1.419 123 F HN -0.104 nan 8.300 nan 0.000 0.514 124 G N 1.931 110.714 108.800 -0.029 0.000 2.651 124 G HA2 0.390 4.326 3.960 -0.040 0.000 0.260 124 G HA3 0.390 4.326 3.960 -0.040 0.000 0.260 124 G C 0.865 175.647 174.900 -0.196 0.000 1.216 124 G CA -0.100 44.956 45.100 -0.074 0.000 0.913 124 G HN 0.844 nan 8.290 nan 0.000 0.535 125 A N 0.161 122.912 122.820 -0.116 0.000 1.908 125 A HA -0.128 4.168 4.320 -0.040 0.000 0.218 125 A C 2.086 179.590 177.584 -0.133 0.000 1.181 125 A CA 2.432 54.396 52.037 -0.123 0.000 0.627 125 A CB -0.617 18.343 19.000 -0.067 0.000 0.818 125 A HN 0.716 nan 8.150 nan 0.000 0.445 126 D N 0.519 120.863 120.400 -0.093 0.000 2.097 126 D HA -0.053 4.563 4.640 -0.040 0.000 0.195 126 D C 1.872 178.123 176.300 -0.083 0.000 0.989 126 D CA 1.675 55.632 54.000 -0.072 0.000 0.827 126 D CB -0.966 39.811 40.800 -0.039 0.000 0.966 126 D HN 0.402 nan 8.370 nan 0.000 0.456 127 A N 0.521 123.286 122.820 -0.091 0.000 1.865 127 A HA -0.300 3.996 4.320 -0.040 0.000 0.217 127 A C 2.318 179.838 177.584 -0.106 0.000 1.191 127 A CA 2.308 54.328 52.037 -0.028 0.000 0.623 127 A CB -1.106 17.946 19.000 0.086 0.000 0.826 127 A HN 0.389 nan 8.150 nan 0.000 0.444 128 Q N -0.747 118.731 119.800 -0.536 0.000 2.096 128 Q HA -0.134 4.182 4.340 -0.040 0.000 0.204 128 Q C 2.077 177.999 176.000 -0.130 0.000 0.982 128 Q CA 1.772 57.269 55.803 -0.511 0.000 0.850 128 Q CB -0.572 27.800 28.738 -0.610 0.000 0.901 128 Q HN 0.598 nan 8.270 nan 0.000 0.422 129 G N 0.238 108.966 108.800 -0.120 0.000 2.440 129 G HA2 -0.280 3.656 3.960 -0.040 0.000 0.218 129 G HA3 -0.280 3.656 3.960 -0.040 0.000 0.218 129 G C 1.417 176.279 174.900 -0.062 0.000 1.154 129 G CA 1.022 46.080 45.100 -0.070 0.000 0.767 129 G HN 0.513 nan 8.290 nan 0.000 0.552 130 A N 0.116 122.899 122.820 -0.062 0.000 1.854 130 A HA 0.095 4.390 4.320 -0.040 0.000 0.214 130 A C 2.326 179.869 177.584 -0.068 0.000 1.192 130 A CA 2.194 54.175 52.037 -0.093 0.000 0.611 130 A CB -0.416 18.541 19.000 -0.071 0.000 0.832 130 A HN 0.353 nan 8.150 nan 0.000 0.442 131 M N 0.287 119.914 119.600 0.045 0.000 2.108 131 M HA -0.118 4.337 4.480 -0.040 0.000 0.261 131 M C 1.977 178.324 176.300 0.077 0.000 1.066 131 M CA 2.451 57.817 55.300 0.109 0.000 1.107 131 M CB -1.156 31.609 32.600 0.275 0.000 1.356 131 M HN 0.390 nan 8.290 nan 0.000 0.406 132 T N 0.329 114.924 114.554 0.069 0.000 2.708 132 T HA -0.155 4.170 4.350 -0.040 0.000 0.266 132 T C 1.847 176.557 174.700 0.018 0.000 1.037 132 T CA 1.688 63.824 62.100 0.060 0.000 1.146 132 T CB -0.182 68.715 68.868 0.049 0.000 0.865 132 T HN 0.423 nan 8.240 nan 0.000 0.435 133 K N 0.893 121.270 120.400 -0.039 0.000 2.074 133 K HA -0.093 4.203 4.320 -0.040 0.000 0.209 133 K C 2.619 179.165 176.600 -0.090 0.000 1.048 133 K CA 1.350 57.586 56.287 -0.084 0.000 0.926 133 K CB -0.328 32.073 32.500 -0.166 0.000 0.713 133 K HN 0.297 nan 8.250 nan 0.000 0.444 134 A N 1.187 123.931 122.820 -0.127 0.000 1.902 134 A HA -0.139 4.157 4.320 -0.040 0.000 0.217 134 A C 2.102 179.737 177.584 0.085 0.000 1.181 134 A CA 1.281 53.278 52.037 -0.068 0.000 0.623 134 A CB -0.561 18.404 19.000 -0.058 0.000 0.818 134 A HN 0.176 nan 8.150 nan 0.000 0.443 135 L N -0.902 120.368 121.223 0.078 0.000 2.093 135 L HA -0.168 4.147 4.340 -0.040 0.000 0.208 135 L C 2.583 179.564 176.870 0.185 0.000 1.085 135 L CA 1.415 56.338 54.840 0.139 0.000 0.755 135 L CB -0.556 41.574 42.059 0.118 0.000 0.904 135 L HN 0.469 nan 8.230 nan 0.000 0.435 136 E N 0.041 120.305 120.200 0.107 0.000 2.051 136 E HA -0.268 4.058 4.350 -0.040 0.000 0.192 136 E C 2.087 178.735 176.600 0.081 0.000 0.991 136 E CA 1.140 57.585 56.400 0.075 0.000 0.799 136 E CB -0.177 29.545 29.700 0.036 0.000 0.748 136 E HN 0.225 nan 8.360 nan 0.000 0.449 137 L N 0.803 122.090 121.223 0.106 0.000 2.012 137 L HA -0.198 4.118 4.340 -0.040 0.000 0.210 137 L C 2.123 179.108 176.870 0.192 0.000 1.073 137 L CA 1.667 56.596 54.840 0.148 0.000 0.748 137 L CB -0.701 41.476 42.059 0.197 0.000 0.891 137 L HN 0.106 nan 8.230 nan 0.000 0.431 138 F N 0.533 120.513 119.950 0.051 0.000 2.043 138 F HA -0.282 4.241 4.527 -0.007 0.000 0.297 138 F C 2.780 178.519 175.800 -0.103 0.000 1.121 138 F CA 2.316 60.276 58.000 -0.067 0.000 1.199 138 F CB -0.529 38.432 39.000 -0.065 0.000 0.968 138 F HN 0.087 nan 8.300 nan 0.000 0.478 139 R N 0.203 120.628 120.500 -0.126 0.000 2.083 139 R HA -0.250 4.066 4.340 -0.040 0.000 0.237 139 R C 2.194 178.343 176.300 -0.250 0.000 1.137 139 R CA 2.030 57.975 56.100 -0.258 0.000 0.951 139 R CB -0.678 29.592 30.300 -0.050 0.000 0.851 139 R HN 0.416 nan 8.270 nan 0.000 0.434 140 N N 0.043 118.671 118.700 -0.121 0.000 2.188 140 N HA -0.136 4.579 4.740 -0.040 0.000 0.184 140 N C 1.000 176.444 175.510 -0.109 0.000 1.018 140 N CA 1.702 54.697 53.050 -0.092 0.000 0.858 140 N CB -0.027 38.444 38.487 -0.028 0.000 0.989 140 N HN 0.213 nan 8.380 nan 0.000 0.426 141 D N -0.135 120.201 120.400 -0.108 0.000 2.149 141 D HA -0.028 4.587 4.640 -0.040 0.000 0.201 141 D C 1.911 178.094 176.300 -0.195 0.000 0.972 141 D CA 0.578 54.526 54.000 -0.086 0.000 0.835 141 D CB -0.113 40.708 40.800 0.035 0.000 0.966 141 D HN 0.373 nan 8.370 nan 0.000 0.476 142 I N 1.153 121.495 120.570 -0.379 0.000 2.179 142 I HA -0.272 3.873 4.170 -0.040 0.000 0.242 142 I C 2.457 178.310 176.117 -0.440 0.000 1.088 142 I CA 1.049 62.058 61.300 -0.485 0.000 1.357 142 I CB -0.304 37.235 38.000 -0.769 0.000 1.051 142 I HN -0.070 nan 8.210 nan 0.000 0.409 143 A N 0.918 123.504 122.820 -0.391 0.000 1.948 143 A HA -0.261 4.035 4.320 -0.040 0.000 0.220 143 A C 2.548 180.097 177.584 -0.058 0.000 1.177 143 A CA 2.170 54.068 52.037 -0.232 0.000 0.636 143 A CB -0.879 18.026 19.000 -0.158 0.000 0.815 143 A HN 0.476 nan 8.150 nan 0.000 0.449 144 A N -0.337 122.448 122.820 -0.059 0.000 1.883 144 A HA -0.171 4.125 4.320 -0.040 0.000 0.217 144 A C 2.087 179.695 177.584 0.040 0.000 1.186 144 A CA 1.871 53.906 52.037 -0.004 0.000 0.624 144 A CB -0.364 18.629 19.000 -0.011 0.000 0.822 144 A HN 0.390 nan 8.150 nan 0.000 0.444 145 K N -1.037 119.387 120.400 0.041 0.000 2.097 145 K HA -0.114 4.182 4.320 -0.040 0.000 0.205 145 K C 1.808 178.544 176.600 0.228 0.000 1.050 145 K CA 1.213 57.562 56.287 0.103 0.000 0.938 145 K CB -0.692 31.859 32.500 0.085 0.000 0.718 145 K HN 0.593 nan 8.250 nan 0.000 0.442 146 Y N 1.792 122.101 120.300 0.017 0.000 2.181 146 Y HA -0.172 4.351 4.550 -0.045 0.000 0.288 146 Y C 2.529 178.471 175.900 0.070 0.000 1.146 146 Y CA 0.997 59.151 58.100 0.090 0.000 1.164 146 Y CB -0.518 38.015 38.460 0.121 0.000 0.982 146 Y HN 0.094 nan 8.280 nan 0.000 0.515 147 K N 0.527 121.043 120.400 0.193 0.000 2.057 147 K HA -0.244 4.052 4.320 -0.040 0.000 0.207 147 K C 2.153 178.795 176.600 0.070 0.000 1.049 147 K CA 1.674 58.019 56.287 0.097 0.000 0.931 147 K CB -0.215 32.319 32.500 0.057 0.000 0.714 147 K HN 0.366 nan 8.250 nan 0.000 0.440 148 E N 0.585 120.827 120.200 0.069 0.000 2.086 148 E HA -0.225 4.101 4.350 -0.040 0.000 0.200 148 E C 1.756 178.379 176.600 0.040 0.000 1.012 148 E CA 1.611 58.038 56.400 0.046 0.000 0.812 148 E CB -0.093 29.633 29.700 0.043 0.000 0.743 148 E HN 0.383 nan 8.360 nan 0.000 0.453 149 L N -0.546 120.709 121.223 0.053 0.000 2.554 149 L HA 0.146 4.462 4.340 -0.040 0.000 0.226 149 L C 1.457 178.352 176.870 0.041 0.000 1.137 149 L CA 0.336 55.194 54.840 0.030 0.000 0.863 149 L CB -0.056 42.003 42.059 -0.000 0.000 0.985 149 L HN 0.421 nan 8.230 nan 0.000 0.451 150 G N 0.747 109.578 108.800 0.051 0.000 2.249 150 G HA2 -0.352 3.583 3.960 -0.040 0.000 0.273 150 G HA3 -0.352 3.583 3.960 -0.040 0.000 0.273 150 G C 0.035 174.956 174.900 0.036 0.000 1.036 150 G CA -0.009 45.109 45.100 0.031 0.000 0.824 150 G HN 0.266 nan 8.290 nan 0.000 0.504 151 F N 0.914 120.794 119.950 -0.116 0.000 2.420 151 F HA 0.626 5.117 4.527 -0.060 0.000 0.352 151 F C 0.553 176.266 175.800 -0.145 0.000 1.108 151 F CA -0.346 57.532 58.000 -0.204 0.000 1.162 151 F CB 0.906 39.644 39.000 -0.437 0.000 1.118 151 F HN 0.525 nan 8.300 nan 0.000 0.510 152 Q N 0.000 119.245 119.800 -0.926 0.000 2.315 152 Q HA 0.000 4.316 4.340 -0.040 0.000 0.214 152 Q CA 0.000 55.344 55.803 -0.765 0.000 1.022 152 Q CB 0.000 28.201 28.738 -0.895 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481