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 3gkh_1_A DATA FIRST_RESID 23 DATA SEQUENCE QScVWYGEcG IAYGDKRYNc EYSGPPKPLP KDGYDLVQEL cPGFFFGQVS DATA SEQUENCE LccDVRQLQT LKDNLQLPLQ FLSRcPScFY NLLNLFcELT cSPRQSQFLQ DATA SEQUENCE VTATEDYVDP VTNQTKTNVK ELQYYVGQSF ANAMYNAcRD VEAPSSNDKA DATA SEQUENCE LGLLcGKDAD AcQATNWIEY MFNKDNGQAP FTITPVFSDF PVHGMEPMNN DATA SEQUENCE ATKGcDESVD EVTAPcScQD cSIVc 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.946 176.000 -0.089 0.000 1.003 23 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 23 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 24 S N 0.279 115.906 115.700 -0.122 0.000 2.546 24 S HA 0.712 5.184 4.470 0.003 0.000 0.274 24 S C -0.928 173.560 174.600 -0.186 0.000 1.121 24 S CA -0.396 57.709 58.200 -0.159 0.000 0.887 24 S CB 1.090 64.184 63.200 -0.176 0.000 1.094 24 S HN 0.681 nan 8.310 nan 0.000 0.474 25 c N 2.204 120.699 118.600 -0.176 0.000 2.325 25 c HA 0.625 5.197 4.570 0.003 0.000 0.370 25 c C 1.898 175.862 174.090 -0.209 0.000 1.217 25 c CA -0.316 55.932 56.329 -0.134 0.000 2.254 25 c CB 0.878 43.472 42.510 0.141 0.000 2.282 25 c HN 0.828 nan 8.230 nan 0.000 0.564 26 V N -1.995 117.772 119.914 -0.245 0.000 3.612 26 V HA 0.412 4.533 4.120 0.003 0.000 0.268 26 V C -0.249 175.843 176.094 -0.004 0.000 1.365 26 V CA 0.231 62.394 62.300 -0.229 0.000 1.044 26 V CB -0.238 31.355 31.823 -0.383 0.000 0.820 26 V HN 0.952 nan 8.190 nan 0.000 0.444 27 W N -1.057 120.276 121.300 0.056 0.000 3.042 27 W HA 0.819 5.480 4.660 0.002 0.000 0.342 27 W C -1.805 174.861 176.519 0.245 0.000 1.240 27 W CA -3.000 54.412 57.345 0.112 0.000 1.166 27 W CB 0.841 30.290 29.460 -0.018 0.000 1.469 27 W HN 0.006 nan 8.180 nan 0.000 0.579 28 Y N 1.844 122.328 120.300 0.306 0.000 2.299 28 Y HA 0.476 5.028 4.550 0.003 0.000 0.318 28 Y C 0.352 176.178 175.900 -0.124 0.000 1.205 28 Y CA 0.051 58.167 58.100 0.027 0.000 1.106 28 Y CB 1.117 39.416 38.460 -0.268 0.000 1.246 28 Y HN 1.641 nan 8.280 nan 0.000 0.415 29 G N 3.934 112.414 108.800 -0.534 0.000 2.795 29 G HA2 -0.129 3.832 3.960 0.003 0.000 0.664 29 G HA3 -0.129 3.832 3.960 0.003 0.000 0.664 29 G C -1.158 173.539 174.900 -0.338 0.000 1.381 29 G CA -0.476 44.381 45.100 -0.405 0.000 0.853 29 G HN 0.674 nan 8.290 nan 0.000 0.545 30 E N -0.971 119.057 120.200 -0.288 0.000 2.214 30 E HA 0.620 4.972 4.350 0.003 0.000 0.274 30 E C 0.277 176.684 176.600 -0.321 0.000 0.977 30 E CA -0.578 55.650 56.400 -0.286 0.000 0.827 30 E CB 1.895 31.453 29.700 -0.236 0.000 1.130 30 E HN 0.618 nan 8.360 nan 0.000 0.394 31 c N 1.101 119.479 118.600 -0.370 0.000 2.951 31 c HA 0.538 5.109 4.570 0.003 0.000 0.079 31 c C 0.985 174.748 174.090 -0.545 0.000 2.346 31 c CA -0.093 55.821 56.329 -0.692 0.000 1.858 31 c CB 0.315 42.462 42.510 -0.605 0.000 2.913 31 c HN 0.882 nan 8.230 nan 0.000 0.359 32 G N 0.951 109.597 108.800 -0.257 0.000 2.562 32 G HA2 0.470 4.431 3.960 0.003 0.000 0.275 32 G HA3 0.470 4.431 3.960 0.003 0.000 0.275 32 G C -0.352 174.629 174.900 0.134 0.000 1.196 32 G CA -0.215 44.993 45.100 0.179 0.000 0.908 32 G HN 0.476 nan 8.290 nan 0.000 0.524 33 I N 1.230 121.871 120.570 0.117 0.000 2.618 33 I HA 0.078 4.250 4.170 0.003 0.000 0.284 33 I C 1.373 177.461 176.117 -0.049 0.000 1.146 33 I CA -0.023 61.272 61.300 -0.007 0.000 1.425 33 I CB 0.960 38.970 38.000 0.016 0.000 1.383 33 I HN 0.588 nan 8.210 nan 0.000 0.562 34 A N 7.526 130.136 122.820 -0.348 0.000 1.859 34 A HA 0.123 4.445 4.320 0.003 0.000 0.212 34 A C 0.251 177.869 177.584 0.056 0.000 1.238 34 A CA 0.998 52.779 52.037 -0.427 0.000 0.613 34 A CB 0.050 18.588 19.000 -0.770 0.000 0.904 34 A HN 0.757 nan 8.150 nan 0.000 0.457 35 Y N -5.256 114.970 120.300 -0.125 0.000 2.641 35 Y HA 0.516 5.068 4.550 0.003 0.000 0.333 35 Y C 0.624 176.494 175.900 -0.050 0.000 1.174 35 Y CA -1.197 56.873 58.100 -0.050 0.000 1.057 35 Y CB 0.073 38.517 38.460 -0.026 0.000 1.322 35 Y HN 1.338 nan 8.280 nan 0.000 0.457 36 G N 2.201 111.009 108.800 0.013 0.000 2.634 36 G HA2 -0.414 3.547 3.960 0.003 0.000 0.309 36 G HA3 -0.414 3.547 3.960 0.003 0.000 0.309 36 G C 0.203 175.016 174.900 -0.146 0.000 1.265 36 G CA 1.175 46.233 45.100 -0.070 0.000 0.998 36 G HN 1.547 nan 8.290 nan 0.000 0.551 37 D N 1.058 121.345 120.400 -0.188 0.000 2.325 37 D HA 0.221 4.863 4.640 0.003 0.000 0.225 37 D C 0.690 176.855 176.300 -0.225 0.000 1.096 37 D CA 0.365 54.268 54.000 -0.162 0.000 0.844 37 D CB 0.016 40.749 40.800 -0.112 0.000 0.925 37 D HN 0.658 nan 8.370 nan 0.000 0.513 38 K N 0.662 120.844 120.400 -0.364 0.000 2.130 38 K HA 0.515 4.837 4.320 0.003 0.000 0.268 38 K C 0.279 176.676 176.600 -0.338 0.000 0.983 38 K CA -0.700 55.343 56.287 -0.407 0.000 0.893 38 K CB 1.854 33.940 32.500 -0.690 0.000 1.066 38 K HN -0.054 nan 8.250 nan 0.000 0.450 39 R N 1.835 122.181 120.500 -0.256 0.000 2.803 39 R HA 0.307 4.648 4.340 0.003 0.000 0.276 39 R C -0.564 175.635 176.300 -0.169 0.000 0.978 39 R CA -0.921 55.044 56.100 -0.224 0.000 0.939 39 R CB 1.055 31.260 30.300 -0.158 0.000 1.179 39 R HN 0.543 nan 8.270 nan 0.000 0.472 40 Y N 0.678 120.954 120.300 -0.040 0.000 2.314 40 Y HA 0.105 4.656 4.550 0.002 0.000 0.334 40 Y C 1.052 176.756 175.900 -0.327 0.000 1.266 40 Y CA -0.358 57.627 58.100 -0.191 0.000 1.391 40 Y CB 0.664 39.012 38.460 -0.188 0.000 1.306 40 Y HN 0.306 nan 8.280 nan 0.000 0.558 41 N N 0.224 118.711 118.700 -0.355 0.000 2.493 41 N HA 0.208 4.949 4.740 0.003 0.000 0.275 41 N C -1.131 174.240 175.510 -0.232 0.000 1.186 41 N CA -0.406 52.374 53.050 -0.450 0.000 0.978 41 N CB 0.974 38.855 38.487 -1.010 0.000 1.184 41 N HN 0.511 nan 8.380 nan 0.000 0.487 42 c N 0.608 119.103 118.600 -0.175 0.000 2.514 42 c HA 0.142 4.714 4.570 0.003 0.000 0.392 42 c C 1.239 175.383 174.090 0.090 0.000 1.294 42 c CA -0.715 55.578 56.329 -0.061 0.000 1.957 42 c CB -0.850 41.624 42.510 -0.059 0.000 2.541 42 c HN 0.602 nan 8.230 nan 0.000 0.569 43 E N 1.414 121.667 120.200 0.088 0.000 2.414 43 E HA 0.168 4.520 4.350 0.003 0.000 0.263 43 E C -1.211 175.525 176.600 0.225 0.000 1.000 43 E CA 0.231 56.715 56.400 0.140 0.000 0.914 43 E CB 0.446 30.180 29.700 0.057 0.000 0.948 43 E HN 0.678 nan 8.360 nan 0.000 0.444 44 Y N 2.349 122.694 120.300 0.075 0.000 2.390 44 Y HA 0.176 4.727 4.550 0.003 0.000 0.324 44 Y C -0.559 175.344 175.900 0.005 0.000 1.151 44 Y CA -0.506 57.625 58.100 0.051 0.000 1.053 44 Y CB 1.310 39.837 38.460 0.111 0.000 1.277 44 Y HN 0.406 nan 8.280 nan 0.000 0.432 45 S N 2.365 117.713 115.700 -0.588 0.000 2.663 45 S HA 0.510 4.981 4.470 0.003 0.000 0.243 45 S C 0.517 174.707 174.600 -0.683 0.000 1.009 45 S CA 0.054 57.946 58.200 -0.514 0.000 0.988 45 S CB 0.141 63.175 63.200 -0.275 0.000 0.896 45 S HN 0.946 nan 8.310 nan 0.000 0.502 46 G N 2.296 110.284 108.800 -1.354 0.000 2.531 46 G HA2 0.634 4.595 3.960 0.003 0.000 0.281 46 G HA3 0.634 4.595 3.960 0.003 0.000 0.281 46 G C -2.912 171.734 174.900 -0.423 0.000 1.382 46 G CA -1.918 42.709 45.100 -0.788 0.000 1.045 46 G HN 0.289 nan 8.290 nan 0.000 0.533 47 P HA 0.269 nan 4.420 nan 0.000 0.276 47 P C -2.555 174.795 177.300 0.083 0.000 1.252 47 P CA -1.299 61.784 63.100 -0.027 0.000 0.802 47 P CB 0.742 32.426 31.700 -0.026 0.000 1.035 48 P HA 0.206 nan 4.420 nan 0.000 0.272 48 P C -0.688 176.603 177.300 -0.015 0.000 1.240 48 P CA 0.082 63.207 63.100 0.042 0.000 0.791 48 P CB 0.676 32.371 31.700 -0.009 0.000 0.978 49 K N 1.635 122.011 120.400 -0.040 0.000 2.316 49 K HA 0.494 4.815 4.320 0.003 0.000 0.251 49 K C -2.550 174.055 176.600 0.007 0.000 0.934 49 K CA -2.358 53.879 56.287 -0.084 0.000 0.802 49 K CB 1.188 33.511 32.500 -0.294 0.000 1.171 49 K HN 0.250 nan 8.250 nan 0.000 0.426 50 P HA -0.032 nan 4.420 nan 0.000 0.267 50 P C -0.808 176.553 177.300 0.103 0.000 1.205 50 P CA -0.424 62.702 63.100 0.044 0.000 0.765 50 P CB 0.398 32.119 31.700 0.036 0.000 0.828 51 L N 7.383 128.702 121.223 0.160 0.000 2.416 51 L HA 0.318 4.659 4.340 0.003 0.000 0.272 51 L C -2.126 174.874 176.870 0.217 0.000 1.161 51 L CA -1.665 53.303 54.840 0.213 0.000 0.845 51 L CB -0.353 41.865 42.059 0.265 0.000 1.119 51 L HN 0.314 nan 8.230 nan 0.000 0.464 52 P HA 0.085 nan 4.420 nan 0.000 0.269 52 P C -0.166 177.050 177.300 -0.139 0.000 1.215 52 P CA -0.259 62.843 63.100 0.003 0.000 0.780 52 P CB 0.429 32.128 31.700 -0.001 0.000 0.898 53 K N 1.743 121.916 120.400 -0.378 0.000 2.209 53 K HA -0.139 4.183 4.320 0.003 0.000 0.204 53 K C 0.974 177.332 176.600 -0.403 0.000 1.048 53 K CA 1.665 57.459 56.287 -0.822 0.000 0.940 53 K CB -0.950 31.208 32.500 -0.570 0.000 0.729 53 K HN 0.594 nan 8.250 nan 0.000 0.451 54 D N -0.161 120.134 120.400 -0.175 0.000 2.350 54 D HA -0.077 4.565 4.640 0.003 0.000 0.216 54 D C 1.565 177.860 176.300 -0.010 0.000 0.968 54 D CA 0.981 54.937 54.000 -0.073 0.000 0.894 54 D CB -0.466 40.304 40.800 -0.049 0.000 0.909 54 D HN 0.239 nan 8.370 nan 0.000 0.520 55 G N -1.190 107.634 108.800 0.039 0.000 3.088 55 G HA2 -0.084 3.877 3.960 0.003 0.000 0.217 55 G HA3 -0.084 3.877 3.960 0.003 0.000 0.217 55 G C 0.703 175.741 174.900 0.229 0.000 1.159 55 G CA -0.270 44.901 45.100 0.118 0.000 0.760 55 G HN 0.089 nan 8.290 nan 0.000 0.550 56 Y N 1.713 122.028 120.300 0.024 0.000 2.224 56 Y HA -0.077 4.474 4.550 0.003 0.000 0.289 56 Y C 2.327 178.099 175.900 -0.214 0.000 1.146 56 Y CA 0.596 58.679 58.100 -0.028 0.000 1.182 56 Y CB -0.385 38.142 38.460 0.112 0.000 0.983 56 Y HN 0.164 nan 8.280 nan 0.000 0.524 57 D N -0.292 120.132 120.400 0.041 0.000 2.123 57 D HA -0.159 4.483 4.640 0.003 0.000 0.196 57 D C 2.392 178.659 176.300 -0.054 0.000 0.992 57 D CA 1.050 55.026 54.000 -0.040 0.000 0.833 57 D CB -0.475 40.323 40.800 -0.003 0.000 0.954 57 D HN 0.257 nan 8.370 nan 0.000 0.455 58 L N -0.147 121.070 121.223 -0.009 0.000 2.056 58 L HA -0.106 4.236 4.340 0.003 0.000 0.207 58 L C 2.499 179.368 176.870 -0.003 0.000 1.078 58 L CA 0.542 55.383 54.840 0.003 0.000 0.749 58 L CB -0.272 41.800 42.059 0.023 0.000 0.901 58 L HN -0.037 nan 8.230 nan 0.000 0.433 59 V N -0.566 119.343 119.914 -0.009 0.000 2.427 59 V HA -0.283 3.838 4.120 0.003 0.000 0.248 59 V C 2.427 178.465 176.094 -0.093 0.000 1.051 59 V CA 1.682 63.988 62.300 0.010 0.000 1.048 59 V CB -0.117 31.766 31.823 0.099 0.000 0.666 59 V HN 0.509 nan 8.190 nan 0.000 0.456 60 Q N -0.590 119.022 119.800 -0.314 0.000 2.084 60 Q HA -0.279 4.062 4.340 0.003 0.000 0.202 60 Q C 2.230 178.173 176.000 -0.095 0.000 0.978 60 Q CA 2.141 57.750 55.803 -0.323 0.000 0.844 60 Q CB -0.094 28.365 28.738 -0.465 0.000 0.898 60 Q HN 0.798 nan 8.270 nan 0.000 0.426 61 E N 0.285 120.452 120.200 -0.055 0.000 2.072 61 E HA -0.144 4.208 4.350 0.003 0.000 0.190 61 E C 1.831 178.465 176.600 0.057 0.000 0.982 61 E CA 0.674 57.081 56.400 0.012 0.000 0.803 61 E CB 0.168 29.877 29.700 0.015 0.000 0.755 61 E HN 0.266 nan 8.360 nan 0.000 0.453 62 L N -0.769 120.484 121.223 0.051 0.000 2.286 62 L HA 0.148 4.490 4.340 0.003 0.000 0.203 62 L C 0.822 177.722 176.870 0.049 0.000 1.068 62 L CA 0.080 54.962 54.840 0.070 0.000 0.811 62 L CB 0.778 42.881 42.059 0.074 0.000 0.989 62 L HN 0.182 nan 8.230 nan 0.000 0.467 63 c N 0.127 118.757 118.600 0.050 0.000 3.370 63 c HA 0.253 4.825 4.570 0.003 0.000 0.190 63 c C -1.254 172.855 174.090 0.032 0.000 1.647 63 c CA -0.856 55.471 56.329 -0.003 0.000 1.277 63 c CB -0.022 42.551 42.510 0.104 0.000 2.037 63 c HN 0.185 nan 8.230 nan 0.000 0.537 64 P HA -0.089 nan 4.420 nan 0.000 0.219 64 P C 1.667 179.085 177.300 0.198 0.000 1.146 64 P CA 1.715 64.902 63.100 0.145 0.000 0.808 64 P CB 0.143 31.922 31.700 0.131 0.000 0.779 65 G N -0.854 107.981 108.800 0.059 0.000 2.462 65 G HA2 -0.216 3.745 3.960 0.003 0.000 0.220 65 G HA3 -0.216 3.745 3.960 0.003 0.000 0.220 65 G C 1.211 176.271 174.900 0.265 0.000 1.121 65 G CA 0.138 45.271 45.100 0.055 0.000 0.758 65 G HN 0.292 nan 8.290 nan 0.000 0.559 66 F N -1.286 118.835 119.950 0.284 0.000 2.765 66 F HA 0.352 4.880 4.527 0.002 0.000 0.302 66 F C 0.786 176.652 175.800 0.110 0.000 1.111 66 F CA -0.870 57.250 58.000 0.201 0.000 1.359 66 F CB 0.341 39.404 39.000 0.106 0.000 1.097 66 F HN 0.038 nan 8.300 nan 0.000 0.577 67 F N 3.235 123.327 119.950 0.237 0.000 2.626 67 F HA 0.244 4.773 4.527 0.003 0.000 0.353 67 F C -0.467 175.423 175.800 0.151 0.000 1.230 67 F CA -0.816 57.219 58.000 0.059 0.000 1.298 67 F CB -0.551 38.462 39.000 0.022 0.000 1.670 67 F HN -0.076 nan 8.300 nan 0.000 0.633 68 F N 1.205 121.005 119.950 -0.251 0.000 2.713 68 F HA 0.782 5.311 4.527 0.003 0.000 0.311 68 F C 0.154 175.842 175.800 -0.187 0.000 1.141 68 F CA -0.608 57.233 58.000 -0.264 0.000 0.939 68 F CB 0.337 39.281 39.000 -0.094 0.000 1.325 68 F HN 0.445 nan 8.300 nan 0.000 0.453 69 G N 1.528 110.316 108.800 -0.021 0.000 2.574 69 G HA2 -0.298 3.663 3.960 0.003 0.000 0.286 69 G HA3 -0.298 3.663 3.960 0.003 0.000 0.286 69 G C 0.341 175.158 174.900 -0.139 0.000 1.212 69 G CA 0.562 45.632 45.100 -0.050 0.000 0.979 69 G HN 0.995 nan 8.290 nan 0.000 0.557 70 Q N 0.082 119.810 119.800 -0.120 0.000 2.482 70 Q HA 0.329 4.671 4.340 0.003 0.000 0.209 70 Q C 1.289 177.240 176.000 -0.082 0.000 0.961 70 Q CA 0.629 56.392 55.803 -0.066 0.000 0.945 70 Q CB 0.238 28.956 28.738 -0.033 0.000 1.012 70 Q HN 1.222 nan 8.270 nan 0.000 0.515 71 V N 1.127 120.907 119.914 -0.223 0.000 5.616 71 V HA -0.230 3.892 4.120 0.003 0.000 0.301 71 V C -0.158 175.878 176.094 -0.097 0.000 0.564 71 V CA 0.871 63.055 62.300 -0.194 0.000 0.653 71 V CB -2.554 29.203 31.823 -0.109 0.000 0.372 71 V HN 0.256 nan 8.190 nan 0.000 1.029 72 S N 2.287 117.900 115.700 -0.146 0.000 2.448 72 S HA 0.706 5.178 4.470 0.003 0.000 0.279 72 S C 0.007 174.538 174.600 -0.115 0.000 1.195 72 S CA -0.321 57.827 58.200 -0.087 0.000 1.051 72 S CB 0.909 64.059 63.200 -0.083 0.000 0.948 72 S HN 0.502 nan 8.310 nan 0.000 0.493 73 L N 1.318 122.520 121.223 -0.036 0.000 2.327 73 L HA 0.485 4.827 4.340 0.003 0.000 0.258 73 L C -0.102 176.837 176.870 0.114 0.000 1.024 73 L CA -0.949 53.856 54.840 -0.058 0.000 0.825 73 L CB 1.732 43.757 42.059 -0.057 0.000 1.386 73 L HN 0.560 nan 8.230 nan 0.000 0.417 74 c N 0.669 119.330 118.600 0.101 0.000 2.525 74 c HA 0.268 4.840 4.570 0.003 0.000 0.313 74 c C 0.584 174.864 174.090 0.318 0.000 1.311 74 c CA -0.895 55.608 56.329 0.291 0.000 1.725 74 c CB -1.593 41.002 42.510 0.142 0.000 1.926 74 c HN 0.720 nan 8.230 nan 0.000 0.595 75 c N -0.161 118.510 118.600 0.119 0.000 2.802 75 c HA 0.855 5.427 4.570 0.003 0.000 0.307 75 c C -0.494 173.364 174.090 -0.387 0.000 1.222 75 c CA -0.749 55.477 56.329 -0.172 0.000 1.580 75 c CB 1.417 43.919 42.510 -0.014 0.000 2.119 75 c HN 0.541 nan 8.230 nan 0.000 0.479 76 D N 1.138 121.162 120.400 -0.627 0.000 0.000 76 D HA 0.347 4.989 4.640 0.003 0.000 0.000 76 D C 1.046 177.237 176.300 -0.181 0.000 0.000 76 D CA -0.693 53.059 54.000 -0.413 0.000 0.000 76 D CB 0.851 41.330 40.800 -0.535 0.000 0.000 76 D HN 0.308 nan 8.370 nan 0.000 0.000 77 V N 0.043 119.900 119.914 -0.095 0.000 2.343 77 V HA -0.230 3.891 4.120 0.003 0.000 0.247 77 V C 2.702 178.751 176.094 -0.075 0.000 1.051 77 V CA 2.270 64.540 62.300 -0.049 0.000 1.036 77 V CB -0.915 30.894 31.823 -0.022 0.000 0.654 77 V HN 0.575 nan 8.190 nan 0.000 0.451 78 R N 0.438 120.873 120.500 -0.108 0.000 2.096 78 R HA -0.219 4.122 4.340 0.003 0.000 0.240 78 R C 2.292 178.514 176.300 -0.129 0.000 1.139 78 R CA 2.008 58.039 56.100 -0.116 0.000 0.952 78 R CB -0.523 29.695 30.300 -0.136 0.000 0.854 78 R HN 0.610 nan 8.270 nan 0.000 0.436 79 Q N -0.416 119.281 119.800 -0.172 0.000 2.119 79 Q HA -0.104 4.237 4.340 0.003 0.000 0.201 79 Q C 2.190 178.139 176.000 -0.086 0.000 0.972 79 Q CA 1.565 57.268 55.803 -0.167 0.000 0.847 79 Q CB -0.083 28.515 28.738 -0.233 0.000 0.903 79 Q HN 0.367 nan 8.270 nan 0.000 0.433 80 L N 0.175 121.365 121.223 -0.056 0.000 2.056 80 L HA -0.232 4.109 4.340 0.003 0.000 0.207 80 L C 2.567 179.428 176.870 -0.015 0.000 1.078 80 L CA 0.998 55.834 54.840 -0.006 0.000 0.749 80 L CB -0.292 41.778 42.059 0.018 0.000 0.901 80 L HN 0.227 nan 8.230 nan 0.000 0.433 81 Q N -0.143 119.637 119.800 -0.033 0.000 2.096 81 Q HA -0.188 4.154 4.340 0.003 0.000 0.204 81 Q C 2.100 178.072 176.000 -0.046 0.000 0.982 81 Q CA 2.489 58.270 55.803 -0.035 0.000 0.850 81 Q CB -0.470 28.243 28.738 -0.042 0.000 0.901 81 Q HN 0.354 nan 8.270 nan 0.000 0.422 82 T N 0.883 115.398 114.554 -0.066 0.000 2.746 82 T HA -0.128 4.224 4.350 0.003 0.000 0.267 82 T C 1.603 176.260 174.700 -0.071 0.000 1.039 82 T CA 1.147 63.199 62.100 -0.080 0.000 1.142 82 T CB -0.403 68.402 68.868 -0.106 0.000 0.866 82 T HN 0.274 nan 8.240 nan 0.000 0.444 83 L N 1.634 122.826 121.223 -0.051 0.000 2.012 83 L HA -0.047 4.295 4.340 0.003 0.000 0.210 83 L C 2.314 179.160 176.870 -0.040 0.000 1.073 83 L CA 1.944 56.760 54.840 -0.041 0.000 0.748 83 L CB -0.632 41.438 42.059 0.018 0.000 0.891 83 L HN 0.099 nan 8.230 nan 0.000 0.431 84 K N -0.674 119.718 120.400 -0.013 0.000 2.020 84 K HA -0.230 4.091 4.320 0.003 0.000 0.212 84 K C 1.796 178.389 176.600 -0.012 0.000 1.050 84 K CA 2.028 58.318 56.287 0.005 0.000 0.929 84 K CB -0.260 32.244 32.500 0.008 0.000 0.714 84 K HN 0.427 nan 8.250 nan 0.000 0.443 85 D N 0.593 120.973 120.400 -0.033 0.000 2.123 85 D HA -0.165 4.477 4.640 0.003 0.000 0.196 85 D C 1.605 177.873 176.300 -0.053 0.000 0.992 85 D CA 1.066 55.041 54.000 -0.043 0.000 0.833 85 D CB -0.493 40.274 40.800 -0.055 0.000 0.954 85 D HN 0.258 nan 8.370 nan 0.000 0.455 86 N N 0.072 118.725 118.700 -0.078 0.000 2.459 86 N HA -0.063 4.679 4.740 0.003 0.000 0.181 86 N C 1.243 176.687 175.510 -0.110 0.000 1.046 86 N CA 0.128 53.114 53.050 -0.107 0.000 0.904 86 N CB 0.013 38.407 38.487 -0.155 0.000 0.964 86 N HN 0.109 nan 8.380 nan 0.000 0.444 87 L N 1.079 122.260 121.223 -0.071 0.000 2.591 87 L HA 0.161 4.503 4.340 0.003 0.000 0.228 87 L C 1.931 178.847 176.870 0.077 0.000 1.133 87 L CA 0.623 55.467 54.840 0.006 0.000 0.880 87 L CB -0.613 41.504 42.059 0.097 0.000 1.033 87 L HN 0.109 nan 8.230 nan 0.000 0.450 88 Q N -0.799 119.011 119.800 0.016 0.000 2.096 88 Q HA -0.197 4.144 4.340 0.003 0.000 0.204 88 Q C 2.113 178.104 176.000 -0.014 0.000 0.982 88 Q CA 1.475 57.271 55.803 -0.012 0.000 0.850 88 Q CB -0.013 28.707 28.738 -0.029 0.000 0.901 88 Q HN 0.475 nan 8.270 nan 0.000 0.422 89 L N -0.150 121.098 121.223 0.041 0.000 2.095 89 L HA -0.084 4.257 4.340 0.003 0.000 0.204 89 L C -0.779 176.211 176.870 0.200 0.000 1.080 89 L CA 0.661 55.558 54.840 0.094 0.000 0.759 89 L CB -1.222 40.950 42.059 0.189 0.000 0.914 89 L HN 0.137 nan 8.230 nan 0.000 0.439 90 P HA -0.202 nan 4.420 nan 0.000 0.216 90 P C 1.720 179.180 177.300 0.266 0.000 1.150 90 P CA 1.124 64.459 63.100 0.393 0.000 0.837 90 P CB 0.082 32.056 31.700 0.458 0.000 0.786 91 L N -0.056 121.202 121.223 0.060 0.000 2.046 91 L HA -0.172 4.169 4.340 0.003 0.000 0.208 91 L C 2.465 179.185 176.870 -0.249 0.000 1.077 91 L CA 1.894 56.552 54.840 -0.303 0.000 0.747 91 L CB -1.605 40.253 42.059 -0.335 0.000 0.896 91 L HN -0.121 nan 8.230 nan 0.000 0.432 92 Q N -0.920 118.718 119.800 -0.270 0.000 2.173 92 Q HA -0.248 4.093 4.340 0.003 0.000 0.208 92 Q C 1.754 177.387 176.000 -0.612 0.000 0.989 92 Q CA 2.480 57.966 55.803 -0.529 0.000 0.872 92 Q CB -0.289 27.960 28.738 -0.814 0.000 0.909 92 Q HN 0.588 nan 8.270 nan 0.000 0.420 93 F N -2.183 117.772 119.950 0.008 0.000 2.694 93 F HA 0.236 4.765 4.527 0.003 0.000 0.292 93 F C 1.219 177.026 175.800 0.012 0.000 1.121 93 F CA -0.033 57.975 58.000 0.013 0.000 1.352 93 F CB 0.554 39.577 39.000 0.038 0.000 1.107 93 F HN -0.045 nan 8.300 nan 0.000 0.597 94 L N -0.662 120.659 121.223 0.163 0.000 2.766 94 L HA 0.120 4.462 4.340 0.003 0.000 0.242 94 L C 2.256 179.144 176.870 0.029 0.000 1.136 94 L CA 0.333 55.266 54.840 0.155 0.000 0.933 94 L CB -0.168 42.097 42.059 0.344 0.000 1.241 94 L HN 0.093 nan 8.230 nan 0.000 0.522 95 S N 0.363 115.987 115.700 -0.127 0.000 2.419 95 S HA -0.169 4.303 4.470 0.003 0.000 0.233 95 S C 1.961 176.506 174.600 -0.092 0.000 1.016 95 S CA 0.782 58.846 58.200 -0.227 0.000 0.974 95 S CB -0.233 62.804 63.200 -0.271 0.000 0.786 95 S HN 0.429 nan 8.310 nan 0.000 0.492 96 R N -0.317 120.157 120.500 -0.043 0.000 2.235 96 R HA 0.135 4.476 4.340 0.003 0.000 0.213 96 R C 0.466 176.770 176.300 0.007 0.000 1.059 96 R CA 0.618 56.706 56.100 -0.020 0.000 0.997 96 R CB -0.478 29.812 30.300 -0.017 0.000 0.884 96 R HN 0.466 nan 8.270 nan 0.000 0.462 97 c N 1.967 120.589 118.600 0.036 0.000 2.248 97 c HA 0.388 4.960 4.570 0.003 0.000 0.320 97 c C -1.656 172.504 174.090 0.116 0.000 1.065 97 c CA -2.459 53.906 56.329 0.060 0.000 1.558 97 c CB 0.544 43.087 42.510 0.055 0.000 1.787 97 c HN 0.162 nan 8.230 nan 0.000 0.426 98 P HA -0.099 nan 4.420 nan 0.000 0.216 98 P C 1.758 179.180 177.300 0.203 0.000 1.150 98 P CA 1.432 64.628 63.100 0.160 0.000 0.837 98 P CB 0.224 31.975 31.700 0.085 0.000 0.786 99 S N -0.989 114.784 115.700 0.123 0.000 2.368 99 S HA -0.205 4.267 4.470 0.003 0.000 0.225 99 S C 2.118 176.837 174.600 0.199 0.000 1.030 99 S CA 1.398 59.675 58.200 0.128 0.000 0.999 99 S CB -1.517 61.715 63.200 0.053 0.000 0.844 99 S HN 0.328 nan 8.310 nan 0.000 0.459 100 c N 1.144 119.851 118.600 0.178 0.000 2.413 100 c HA -0.102 4.469 4.570 0.003 0.000 0.276 100 c C 2.264 176.530 174.090 0.292 0.000 1.236 100 c CA 0.814 57.263 56.329 0.200 0.000 1.735 100 c CB -1.563 41.048 42.510 0.167 0.000 2.031 100 c HN 0.561 nan 8.230 nan 0.000 0.474 101 F N 0.118 120.176 119.950 0.179 0.000 2.234 101 F HA -0.019 4.509 4.527 0.003 0.000 0.299 101 F C 2.090 178.020 175.800 0.217 0.000 1.087 101 F CA 1.855 59.972 58.000 0.195 0.000 1.340 101 F CB -0.997 38.096 39.000 0.155 0.000 1.031 101 F HN 0.483 nan 8.300 nan 0.000 0.500 102 Y N 1.477 121.822 120.300 0.075 0.000 2.128 102 Y HA -0.290 4.261 4.550 0.003 0.000 0.284 102 Y C 2.281 178.167 175.900 -0.023 0.000 1.154 102 Y CA 2.312 60.412 58.100 0.000 0.000 1.149 102 Y CB -0.831 37.664 38.460 0.060 0.000 0.976 102 Y HN 0.031 nan 8.280 nan 0.000 0.505 103 N N 0.354 119.059 118.700 0.009 0.000 2.166 103 N HA -0.168 4.574 4.740 0.003 0.000 0.186 103 N C 1.851 177.370 175.510 0.014 0.000 1.019 103 N CA 1.386 54.396 53.050 -0.066 0.000 0.856 103 N CB -0.623 37.793 38.487 -0.119 0.000 0.993 103 N HN 0.403 nan 8.380 nan 0.000 0.426 104 L N 1.448 122.660 121.223 -0.018 0.000 2.056 104 L HA 0.004 4.346 4.340 0.003 0.000 0.207 104 L C 2.134 179.015 176.870 0.018 0.000 1.078 104 L CA 1.152 56.000 54.840 0.013 0.000 0.749 104 L CB -0.713 41.371 42.059 0.043 0.000 0.901 104 L HN 0.100 nan 8.230 nan 0.000 0.433 105 L N -0.398 120.667 121.223 -0.264 0.000 2.042 105 L HA -0.280 4.062 4.340 0.003 0.000 0.210 105 L C 2.266 179.102 176.870 -0.057 0.000 1.076 105 L CA 1.527 56.240 54.840 -0.212 0.000 0.749 105 L CB -0.553 41.294 42.059 -0.353 0.000 0.893 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 N N -0.197 118.414 118.700 -0.149 0.000 2.166 106 N HA -0.195 4.547 4.740 0.003 0.000 0.186 106 N C 1.670 177.156 175.510 -0.040 0.000 1.019 106 N CA 0.984 53.955 53.050 -0.131 0.000 0.856 106 N CB -0.432 37.933 38.487 -0.204 0.000 0.993 106 N HN 0.178 nan 8.380 nan 0.000 0.426 107 L N 0.091 121.329 121.223 0.025 0.000 2.013 107 L HA -0.106 4.235 4.340 0.003 0.000 0.212 107 L C 1.776 178.628 176.870 -0.029 0.000 1.073 107 L CA 1.647 56.423 54.840 -0.106 0.000 0.753 107 L CB -0.707 41.298 42.059 -0.091 0.000 0.890 107 L HN -0.015 nan 8.230 nan 0.000 0.432 108 F N -1.309 118.720 119.950 0.132 0.000 2.206 108 F HA -0.158 4.371 4.527 0.003 0.000 0.298 108 F C 2.621 178.512 175.800 0.151 0.000 1.090 108 F CA 1.344 59.441 58.000 0.162 0.000 1.323 108 F CB -1.124 37.944 39.000 0.113 0.000 1.028 108 F HN 0.175 nan 8.300 nan 0.000 0.492 109 c N -0.090 118.670 118.600 0.268 0.000 2.429 109 c HA -0.149 4.423 4.570 0.003 0.000 0.277 109 c C 2.784 177.119 174.090 0.409 0.000 1.262 109 c CA 0.876 57.374 56.329 0.281 0.000 1.733 109 c CB -0.734 41.836 42.510 0.100 0.000 2.010 109 c HN 0.398 nan 8.230 nan 0.000 0.483 110 E N 0.470 120.841 120.200 0.285 0.000 2.072 110 E HA -0.166 4.186 4.350 0.003 0.000 0.191 110 E C 2.034 178.819 176.600 0.308 0.000 0.985 110 E CA 0.884 57.493 56.400 0.349 0.000 0.801 110 E CB -0.662 29.080 29.700 0.071 0.000 0.750 110 E HN 0.571 nan 8.360 nan 0.000 0.452 111 L N 1.155 122.451 121.223 0.122 0.000 2.012 111 L HA -0.148 4.194 4.340 0.003 0.000 0.210 111 L C 2.139 179.102 176.870 0.155 0.000 1.073 111 L CA 2.045 56.821 54.840 -0.107 0.000 0.748 111 L CB -0.932 41.013 42.059 -0.190 0.000 0.891 111 L HN 0.015 nan 8.230 nan 0.000 0.431 112 T N -1.875 112.883 114.554 0.340 0.000 2.851 112 T HA -0.104 4.248 4.350 0.003 0.000 0.262 112 T C 1.616 176.567 174.700 0.418 0.000 1.043 112 T CA 1.601 63.989 62.100 0.480 0.000 1.140 112 T CB -0.316 68.753 68.868 0.336 0.000 0.872 112 T HN 0.486 nan 8.240 nan 0.000 0.446 113 c N 0.795 119.557 118.600 0.269 0.000 3.757 113 c HA 0.438 5.009 4.570 0.003 0.000 0.358 113 c C 1.224 175.213 174.090 -0.168 0.000 1.484 113 c CA -1.165 55.222 56.329 0.096 0.000 1.862 113 c CB -0.338 42.245 42.510 0.121 0.000 2.654 113 c HN 0.484 nan 8.230 nan 0.000 0.699 114 S N 3.275 118.932 115.700 -0.072 0.000 2.546 114 S HA 0.074 4.545 4.470 0.003 0.000 0.290 114 S C -0.907 173.572 174.600 -0.201 0.000 1.290 114 S CA -0.398 57.694 58.200 -0.180 0.000 1.069 114 S CB 0.801 64.175 63.200 0.290 0.000 0.846 114 S HN 0.386 nan 8.310 nan 0.000 0.495 115 P HA -0.055 nan 4.420 nan 0.000 0.234 115 P C 0.172 177.409 177.300 -0.104 0.000 1.167 115 P CA 0.674 63.688 63.100 -0.143 0.000 0.763 115 P CB -0.137 31.483 31.700 -0.133 0.000 0.835 116 R N -0.598 119.853 120.500 -0.082 0.000 2.767 116 R HA 0.305 4.647 4.340 0.003 0.000 0.377 116 R C 1.285 177.357 176.300 -0.380 0.000 1.151 116 R CA -0.422 55.605 56.100 -0.122 0.000 1.046 116 R CB -0.472 29.831 30.300 0.005 0.000 1.404 116 R HN 0.071 nan 8.270 nan 0.000 0.580 117 Q N 1.382 120.868 119.800 -0.523 0.000 2.156 117 Q HA -0.224 4.117 4.340 0.003 0.000 0.211 117 Q C 1.839 177.282 176.000 -0.928 0.000 0.995 117 Q CA 2.681 57.907 55.803 -0.961 0.000 0.877 117 Q CB -0.086 28.271 28.738 -0.634 0.000 0.920 117 Q HN 0.574 nan 8.270 nan 0.000 0.416 118 S N -0.060 115.322 115.700 -0.531 0.000 2.469 118 S HA -0.170 4.302 4.470 0.003 0.000 0.238 118 S C 1.652 176.055 174.600 -0.329 0.000 0.998 118 S CA 0.900 58.870 58.200 -0.383 0.000 0.957 118 S CB -0.101 62.940 63.200 -0.265 0.000 0.764 118 S HN 0.360 nan 8.310 nan 0.000 0.514 119 Q N 0.057 119.651 119.800 -0.343 0.000 2.230 119 Q HA 0.069 4.410 4.340 0.003 0.000 0.202 119 Q C 1.126 177.081 176.000 -0.075 0.000 0.963 119 Q CA 1.290 56.999 55.803 -0.157 0.000 0.866 119 Q CB -0.111 28.619 28.738 -0.012 0.000 0.931 119 Q HN 0.983 nan 8.270 nan 0.000 0.452 120 F N -2.764 117.151 119.950 -0.058 0.000 2.856 120 F HA 0.403 4.931 4.527 0.002 0.000 0.338 120 F C -0.210 175.669 175.800 0.131 0.000 1.100 120 F CA -0.595 57.437 58.000 0.053 0.000 1.150 120 F CB 0.229 39.308 39.000 0.131 0.000 1.101 120 F HN -0.277 nan 8.300 nan 0.000 0.548 121 L N 2.140 123.253 121.223 -0.185 0.000 2.354 121 L HA 0.596 4.938 4.340 0.003 0.000 0.269 121 L C -0.842 175.958 176.870 -0.116 0.000 1.005 121 L CA -0.780 53.972 54.840 -0.147 0.000 0.819 121 L CB 2.256 44.028 42.059 -0.478 0.000 1.311 121 L HN 0.168 nan 8.230 nan 0.000 0.423 122 Q N 2.113 121.900 119.800 -0.022 0.000 2.275 122 Q HA 0.387 4.728 4.340 0.003 0.000 0.266 122 Q C -1.592 174.380 176.000 -0.047 0.000 1.002 122 Q CA -0.571 55.222 55.803 -0.017 0.000 0.761 122 Q CB 2.579 31.384 28.738 0.112 0.000 1.255 122 Q HN 0.482 nan 8.270 nan 0.000 0.446 123 V N 3.593 123.456 119.914 -0.085 0.000 2.585 123 V HA 0.069 4.191 4.120 0.003 0.000 0.296 123 V C 1.288 177.360 176.094 -0.037 0.000 1.035 123 V CA 1.184 63.443 62.300 -0.069 0.000 1.084 123 V CB 1.001 32.780 31.823 -0.074 0.000 0.953 123 V HN 1.012 nan 8.190 nan 0.000 0.483 124 T N 0.559 115.099 114.554 -0.022 0.000 2.959 124 T HA 0.588 4.940 4.350 0.003 0.000 0.254 124 T C 0.274 174.966 174.700 -0.014 0.000 1.003 124 T CA 0.465 62.559 62.100 -0.010 0.000 0.950 124 T CB 0.579 69.451 68.868 0.006 0.000 1.090 124 T HN 1.041 nan 8.240 nan 0.000 0.503 125 A N 1.358 124.163 122.820 -0.025 0.000 2.517 125 A HA 0.740 5.062 4.320 0.003 0.000 0.297 125 A C -0.312 177.225 177.584 -0.079 0.000 1.050 125 A CA -0.548 51.466 52.037 -0.039 0.000 0.694 125 A CB 1.502 20.489 19.000 -0.021 0.000 1.277 125 A HN 0.608 nan 8.150 nan 0.000 0.400 126 T N -0.902 113.600 114.554 -0.086 0.000 2.883 126 T HA 0.864 5.216 4.350 0.003 0.000 0.296 126 T C -0.837 173.791 174.700 -0.119 0.000 1.117 126 T CA -0.338 61.690 62.100 -0.119 0.000 1.006 126 T CB 1.931 70.753 68.868 -0.078 0.000 1.191 126 T HN 1.263 nan 8.240 nan 0.000 0.508 127 E N 0.399 120.515 120.200 -0.141 0.000 2.412 127 E HA 0.483 4.834 4.350 0.003 0.000 0.279 127 E C -1.854 174.719 176.600 -0.045 0.000 0.984 127 E CA -0.943 55.403 56.400 -0.089 0.000 0.788 127 E CB 1.283 30.923 29.700 -0.100 0.000 1.277 127 E HN 0.530 nan 8.360 nan 0.000 0.455 128 D N 0.804 121.199 120.400 -0.009 0.000 2.372 128 D HA 0.147 4.788 4.640 0.003 0.000 0.243 128 D C -1.342 175.005 176.300 0.079 0.000 1.121 128 D CA 0.408 54.424 54.000 0.026 0.000 0.898 128 D CB 0.414 41.218 40.800 0.007 0.000 1.202 128 D HN 0.344 nan 8.370 nan 0.000 0.428 129 Y N 1.781 122.070 120.300 -0.018 0.000 2.341 129 Y HA 0.439 4.990 4.550 0.003 0.000 0.338 129 Y C -1.033 174.868 175.900 0.001 0.000 0.965 129 Y CA -1.097 57.002 58.100 -0.002 0.000 1.108 129 Y CB 1.052 39.514 38.460 0.003 0.000 1.180 129 Y HN 0.220 nan 8.280 nan 0.000 0.458 130 V N 3.652 123.173 119.914 -0.655 0.000 2.370 130 V HA 0.340 4.462 4.120 0.003 0.000 0.283 130 V C -0.195 175.442 176.094 -0.762 0.000 1.023 130 V CA -0.938 61.055 62.300 -0.511 0.000 0.857 130 V CB 1.474 33.145 31.823 -0.253 0.000 0.985 130 V HN 0.857 nan 8.190 nan 0.000 0.443 131 D N 7.534 127.660 120.400 -0.457 0.000 2.382 131 D HA 0.141 4.783 4.640 0.003 0.000 0.259 131 D C -1.255 174.947 176.300 -0.163 0.000 1.224 131 D CA -1.232 52.629 54.000 -0.232 0.000 0.894 131 D CB 2.143 42.931 40.800 -0.020 0.000 1.127 131 D HN 0.457 nan 8.370 nan 0.000 0.487 132 P HA -0.158 nan 4.420 nan 0.000 0.218 132 P C 1.392 178.664 177.300 -0.046 0.000 1.149 132 P CA 0.503 63.554 63.100 -0.081 0.000 0.817 132 P CB 0.450 32.121 31.700 -0.049 0.000 0.785 133 V N 0.285 120.183 119.914 -0.028 0.000 2.492 133 V HA -0.053 4.069 4.120 0.003 0.000 0.241 133 V C 2.314 178.399 176.094 -0.016 0.000 1.041 133 V CA 2.556 64.847 62.300 -0.015 0.000 1.057 133 V CB -1.154 30.668 31.823 -0.003 0.000 0.711 133 V HN 0.224 nan 8.190 nan 0.000 0.468 134 T N -3.398 111.148 114.554 -0.014 0.000 3.065 134 T HA 0.095 4.447 4.350 0.003 0.000 0.252 134 T C 1.028 175.716 174.700 -0.020 0.000 1.099 134 T CA 0.776 62.870 62.100 -0.010 0.000 1.063 134 T CB -0.759 68.111 68.868 0.002 0.000 0.948 134 T HN 0.692 nan 8.240 nan 0.000 0.506 135 N N 1.159 119.835 118.700 -0.039 0.000 2.678 135 N HA -0.159 4.583 4.740 0.003 0.000 0.250 135 N C -0.812 174.671 175.510 -0.044 0.000 1.136 135 N CA 0.222 53.240 53.050 -0.053 0.000 0.757 135 N CB -0.647 37.815 38.487 -0.042 0.000 1.135 135 N HN 0.530 nan 8.380 nan 0.000 0.565 136 Q N 0.695 120.479 119.800 -0.027 0.000 2.352 136 Q HA 0.142 4.483 4.340 0.003 0.000 0.260 136 Q C 0.216 176.210 176.000 -0.009 0.000 0.976 136 Q CA 0.749 56.549 55.803 -0.006 0.000 0.881 136 Q CB 0.678 29.427 28.738 0.019 0.000 1.235 136 Q HN 0.058 nan 8.270 nan 0.000 0.419 137 T N 3.523 118.079 114.554 0.005 0.000 2.771 137 T HA 0.381 4.732 4.350 0.003 0.000 0.291 137 T C 0.267 175.014 174.700 0.077 0.000 0.954 137 T CA -0.468 61.642 62.100 0.015 0.000 1.045 137 T CB 0.869 69.740 68.868 0.004 0.000 0.917 137 T HN 0.285 nan 8.240 nan 0.000 0.484 138 K N 1.352 121.849 120.400 0.162 0.000 2.307 138 K HA 0.739 5.060 4.320 0.003 0.000 0.239 138 K C -0.465 176.230 176.600 0.157 0.000 1.083 138 K CA -0.998 55.398 56.287 0.181 0.000 0.913 138 K CB 1.268 33.910 32.500 0.236 0.000 1.322 138 K HN 0.355 nan 8.250 nan 0.000 0.514 139 T N 1.351 115.967 114.554 0.102 0.000 2.881 139 T HA 0.296 4.647 4.350 0.003 0.000 0.291 139 T C -0.987 173.708 174.700 -0.009 0.000 0.990 139 T CA -0.912 61.215 62.100 0.044 0.000 0.976 139 T CB 0.701 69.582 68.868 0.021 0.000 0.970 139 T HN 0.348 nan 8.240 nan 0.000 0.438 140 N N 1.928 120.592 118.700 -0.060 0.000 2.497 140 N HA 0.218 4.959 4.740 0.003 0.000 0.271 140 N C -0.254 175.107 175.510 -0.248 0.000 1.142 140 N CA -0.260 52.677 53.050 -0.188 0.000 0.965 140 N CB 1.288 39.548 38.487 -0.379 0.000 1.077 140 N HN 0.318 nan 8.380 nan 0.000 0.462 141 V N 3.448 123.229 119.914 -0.221 0.000 2.387 141 V HA 0.041 4.163 4.120 0.003 0.000 0.260 141 V C 1.650 177.533 176.094 -0.352 0.000 1.054 141 V CA 0.014 62.195 62.300 -0.198 0.000 0.967 141 V CB 0.797 32.605 31.823 -0.025 0.000 1.036 141 V HN 0.676 nan 8.190 nan 0.000 0.481 142 K N 3.616 123.820 120.400 -0.327 0.000 2.186 142 K HA 0.127 4.448 4.320 0.003 0.000 0.202 142 K C 0.678 177.301 176.600 0.039 0.000 1.052 142 K CA 0.811 56.919 56.287 -0.298 0.000 0.965 142 K CB 0.471 32.809 32.500 -0.271 0.000 0.746 142 K HN 0.770 nan 8.250 nan 0.000 0.457 143 E N -0.074 120.139 120.200 0.022 0.000 2.375 143 E HA 0.337 4.689 4.350 0.003 0.000 0.280 143 E C -1.791 174.845 176.600 0.060 0.000 0.972 143 E CA -0.777 55.693 56.400 0.116 0.000 0.782 143 E CB 1.381 31.142 29.700 0.102 0.000 1.229 143 E HN 0.172 nan 8.360 nan 0.000 0.439 144 L N -0.064 121.210 121.223 0.085 0.000 2.491 144 L HA 0.678 5.020 4.340 0.003 0.000 0.254 144 L C -1.343 175.530 176.870 0.004 0.000 1.048 144 L CA -1.044 53.803 54.840 0.012 0.000 0.855 144 L CB 1.985 44.009 42.059 -0.059 0.000 1.466 144 L HN 0.528 nan 8.230 nan 0.000 0.409 145 Q N 0.958 120.749 119.800 -0.015 0.000 2.282 145 Q HA 0.432 4.773 4.340 0.003 0.000 0.260 145 Q C -1.982 174.011 176.000 -0.012 0.000 0.964 145 Q CA -0.599 55.171 55.803 -0.055 0.000 0.880 145 Q CB 1.696 30.389 28.738 -0.076 0.000 1.286 145 Q HN 0.586 nan 8.270 nan 0.000 0.445 146 Y N 4.145 124.300 120.300 -0.242 0.000 2.328 146 Y HA 0.335 4.886 4.550 0.003 0.000 0.333 146 Y C -1.807 173.934 175.900 -0.265 0.000 0.958 146 Y CA -1.666 56.350 58.100 -0.140 0.000 1.167 146 Y CB 0.496 38.847 38.460 -0.182 0.000 1.151 146 Y HN 0.641 nan 8.280 nan 0.000 0.470 147 Y N 5.312 125.748 120.300 0.226 0.000 2.539 147 Y HA 0.410 4.962 4.550 0.003 0.000 0.352 147 Y C 0.035 175.824 175.900 -0.185 0.000 1.004 147 Y CA -0.294 57.804 58.100 -0.003 0.000 1.278 147 Y CB 0.558 39.069 38.460 0.085 0.000 1.136 147 Y HN 0.245 nan 8.280 nan 0.000 0.528 148 V N 3.210 122.897 119.914 -0.378 0.000 2.459 148 V HA 0.495 4.616 4.120 0.003 0.000 0.295 148 V C 0.663 176.666 176.094 -0.151 0.000 1.029 148 V CA -1.206 60.801 62.300 -0.487 0.000 0.874 148 V CB 1.654 33.071 31.823 -0.677 0.000 0.985 148 V HN 0.933 nan 8.190 nan 0.000 0.438 149 G N 2.137 110.881 108.800 -0.093 0.000 2.353 149 G HA2 0.087 4.049 3.960 0.003 0.000 0.239 149 G HA3 0.087 4.049 3.960 0.003 0.000 0.239 149 G C 0.629 175.613 174.900 0.140 0.000 1.295 149 G CA 0.137 45.253 45.100 0.025 0.000 0.884 149 G HN 0.869 nan 8.290 nan 0.000 0.537 150 Q N 1.796 121.649 119.800 0.089 0.000 2.084 150 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 150 Q C 2.387 178.416 176.000 0.049 0.000 0.978 150 Q CA 1.813 57.674 55.803 0.096 0.000 0.844 150 Q CB -0.135 28.619 28.738 0.026 0.000 0.898 150 Q HN 0.572 nan 8.270 nan 0.000 0.426 151 S N 0.274 115.987 115.700 0.021 0.000 2.368 151 S HA -0.106 4.365 4.470 0.003 0.000 0.224 151 S C 1.383 176.001 174.600 0.029 0.000 1.029 151 S CA 0.982 59.188 58.200 0.010 0.000 0.988 151 S CB -0.427 62.768 63.200 -0.008 0.000 0.838 151 S HN 0.475 nan 8.310 nan 0.000 0.462 152 F N 2.625 122.555 119.950 -0.034 0.000 2.069 152 F HA -0.194 4.334 4.527 0.002 0.000 0.298 152 F C 2.350 178.143 175.800 -0.012 0.000 1.113 152 F CA 1.330 59.310 58.000 -0.034 0.000 1.214 152 F CB -0.726 38.228 39.000 -0.076 0.000 0.978 152 F HN 0.184 nan 8.300 nan 0.000 0.474 153 A N 0.115 123.065 122.820 0.217 0.000 1.902 153 A HA -0.237 4.085 4.320 0.003 0.000 0.217 153 A C 2.005 179.594 177.584 0.008 0.000 1.181 153 A CA 2.078 54.193 52.037 0.130 0.000 0.623 153 A CB -1.246 17.837 19.000 0.138 0.000 0.818 153 A HN 0.637 nan 8.150 nan 0.000 0.443 154 N N -0.074 118.617 118.700 -0.015 0.000 2.166 154 N HA -0.068 4.674 4.740 0.003 0.000 0.186 154 N C 1.927 177.455 175.510 0.029 0.000 1.019 154 N CA 0.987 54.041 53.050 0.006 0.000 0.856 154 N CB -0.220 38.257 38.487 -0.016 0.000 0.993 154 N HN 0.508 nan 8.380 nan 0.000 0.426 155 A N 1.185 123.962 122.820 -0.072 0.000 1.929 155 A HA -0.099 4.222 4.320 0.003 0.000 0.216 155 A C 2.131 179.645 177.584 -0.117 0.000 1.176 155 A CA 0.864 52.837 52.037 -0.105 0.000 0.628 155 A CB -0.495 18.397 19.000 -0.181 0.000 0.816 155 A HN 0.263 nan 8.150 nan 0.000 0.444 156 M N -1.862 117.606 119.600 -0.221 0.000 2.080 156 M HA -0.197 4.285 4.480 0.003 0.000 0.260 156 M C 2.127 178.551 176.300 0.208 0.000 1.068 156 M CA 2.279 57.522 55.300 -0.096 0.000 1.109 156 M CB -0.314 32.174 32.600 -0.186 0.000 1.342 156 M HN 0.567 nan 8.290 nan 0.000 0.405 157 Y N 1.048 121.432 120.300 0.140 0.000 2.163 157 Y HA -0.272 4.280 4.550 0.003 0.000 0.288 157 Y C 2.317 178.244 175.900 0.046 0.000 1.136 157 Y CA 2.334 60.544 58.100 0.183 0.000 1.147 157 Y CB -0.706 37.828 38.460 0.124 0.000 0.987 157 Y HN 0.438 nan 8.280 nan 0.000 0.509 158 N N 0.559 119.306 118.700 0.079 0.000 2.094 158 N HA -0.243 4.499 4.740 0.003 0.000 0.191 158 N C 1.840 177.295 175.510 -0.092 0.000 1.023 158 N CA 1.625 54.657 53.050 -0.029 0.000 0.857 158 N CB -0.313 38.191 38.487 0.027 0.000 1.013 158 N HN 0.499 nan 8.380 nan 0.000 0.426 159 A N -0.163 122.631 122.820 -0.044 0.000 2.067 159 A HA -0.039 4.282 4.320 0.003 0.000 0.219 159 A C 2.318 179.875 177.584 -0.044 0.000 1.158 159 A CA 0.989 53.011 52.037 -0.025 0.000 0.661 159 A CB -0.366 18.644 19.000 0.017 0.000 0.801 159 A HN 0.607 nan 8.150 nan 0.000 0.452 160 c N -1.069 117.470 118.600 -0.102 0.000 3.065 160 c HA 0.151 4.723 4.570 0.003 0.000 0.285 160 c C 2.456 176.345 174.090 -0.336 0.000 1.257 160 c CA 0.170 56.408 56.329 -0.150 0.000 1.691 160 c CB -0.764 41.691 42.510 -0.091 0.000 2.089 160 c HN 0.815 nan 8.230 nan 0.000 0.630 161 R N 0.985 121.193 120.500 -0.487 0.000 2.237 161 R HA -0.040 4.302 4.340 0.003 0.000 0.219 161 R C 0.442 176.549 176.300 -0.322 0.000 1.080 161 R CA 1.604 57.345 56.100 -0.599 0.000 0.995 161 R CB -0.377 29.432 30.300 -0.818 0.000 0.875 161 R HN 0.311 nan 8.270 nan 0.000 0.462 162 D N 0.728 121.000 120.400 -0.214 0.000 2.369 162 D HA 0.117 4.758 4.640 0.003 0.000 0.211 162 D C -0.175 176.061 176.300 -0.107 0.000 1.077 162 D CA -0.026 53.892 54.000 -0.136 0.000 0.842 162 D CB 0.655 41.397 40.800 -0.096 0.000 0.947 162 D HN -0.052 nan 8.370 nan 0.000 0.509 163 V N 1.955 121.799 119.914 -0.115 0.000 2.540 163 V HA -0.042 4.079 4.120 0.003 0.000 0.297 163 V C 0.863 176.919 176.094 -0.063 0.000 1.024 163 V CA 0.184 62.443 62.300 -0.067 0.000 1.105 163 V CB 0.564 32.362 31.823 -0.042 0.000 0.938 163 V HN -0.007 nan 8.190 nan 0.000 0.482 164 E N 2.871 123.050 120.200 -0.034 0.000 2.301 164 E HA 0.534 4.886 4.350 0.003 0.000 0.275 164 E C 0.198 176.804 176.600 0.010 0.000 1.030 164 E CA -0.521 55.865 56.400 -0.025 0.000 0.852 164 E CB 1.271 30.960 29.700 -0.019 0.000 1.060 164 E HN 0.859 nan 8.360 nan 0.000 0.401 165 A N 4.782 127.614 122.820 0.020 0.000 2.546 165 A HA 0.152 4.474 4.320 0.003 0.000 0.243 165 A C -2.180 175.445 177.584 0.068 0.000 1.063 165 A CA -1.019 51.074 52.037 0.092 0.000 0.757 165 A CB -0.389 18.660 19.000 0.081 0.000 0.991 165 A HN 0.325 nan 8.150 nan 0.000 0.503 166 P HA 0.011 nan 4.420 nan 0.000 0.265 166 P C 0.596 177.911 177.300 0.024 0.000 1.187 166 P CA 1.413 64.531 63.100 0.029 0.000 0.766 166 P CB 0.384 32.088 31.700 0.006 0.000 0.820 167 S N 0.246 115.951 115.700 0.009 0.000 3.410 167 S HA -0.174 4.298 4.470 0.003 0.000 0.369 167 S C -0.005 174.601 174.600 0.009 0.000 0.961 167 S CA 0.960 59.163 58.200 0.005 0.000 1.248 167 S CB -2.381 60.820 63.200 0.002 0.000 0.914 167 S HN 0.450 nan 8.310 nan 0.000 0.497 168 S N 0.541 116.246 115.700 0.008 0.000 2.705 168 S HA 0.653 5.125 4.470 0.003 0.000 0.280 168 S C -0.107 174.489 174.600 -0.007 0.000 1.174 168 S CA -1.044 57.157 58.200 0.003 0.000 0.823 168 S CB 1.173 64.379 63.200 0.009 0.000 1.162 168 S HN 0.403 nan 8.310 nan 0.000 0.487 169 N N 1.242 119.934 118.700 -0.013 0.000 2.338 169 N HA 0.256 4.997 4.740 0.003 0.000 0.251 169 N C -1.274 174.218 175.510 -0.031 0.000 1.199 169 N CA -0.059 52.978 53.050 -0.021 0.000 0.879 169 N CB 0.493 38.969 38.487 -0.019 0.000 1.159 169 N HN 0.498 nan 8.380 nan 0.000 0.514 170 D N 0.625 121.004 120.400 -0.034 0.000 2.299 170 D HA 0.263 4.905 4.640 0.003 0.000 0.243 170 D C -0.293 175.968 176.300 -0.065 0.000 0.982 170 D CA -0.268 53.702 54.000 -0.052 0.000 0.924 170 D CB 1.882 42.649 40.800 -0.055 0.000 1.238 170 D HN -0.280 nan 8.370 nan 0.000 0.484 171 K N 0.848 121.192 120.400 -0.093 0.000 2.205 171 K HA 0.349 4.671 4.320 0.003 0.000 0.279 171 K C 0.499 177.009 176.600 -0.150 0.000 1.027 171 K CA -0.332 55.884 56.287 -0.120 0.000 0.932 171 K CB 1.493 33.906 32.500 -0.144 0.000 1.032 171 K HN 0.438 nan 8.250 nan 0.000 0.466 172 A N 3.824 126.563 122.820 -0.135 0.000 1.940 172 A HA -0.150 4.172 4.320 0.003 0.000 0.219 172 A C 1.942 179.367 177.584 -0.265 0.000 1.176 172 A CA 1.379 53.333 52.037 -0.139 0.000 0.631 172 A CB -0.509 18.482 19.000 -0.015 0.000 0.814 172 A HN 0.697 nan 8.150 nan 0.000 0.446 173 L N -0.706 120.316 121.223 -0.335 0.000 2.191 173 L HA -0.149 4.192 4.340 0.003 0.000 0.212 173 L C 2.602 179.251 176.870 -0.369 0.000 1.103 173 L CA 0.890 55.440 54.840 -0.483 0.000 0.769 173 L CB -0.781 40.901 42.059 -0.628 0.000 0.908 173 L HN 0.521 nan 8.230 nan 0.000 0.438 174 G N -0.209 108.418 108.800 -0.287 0.000 2.586 174 G HA2 -0.121 3.841 3.960 0.003 0.000 0.215 174 G HA3 -0.121 3.841 3.960 0.003 0.000 0.215 174 G C 1.440 176.172 174.900 -0.281 0.000 1.128 174 G CA 0.310 45.264 45.100 -0.243 0.000 0.774 174 G HN 0.345 nan 8.290 nan 0.000 0.543 175 L N -1.077 119.913 121.223 -0.388 0.000 2.638 175 L HA 0.405 4.747 4.340 0.003 0.000 0.232 175 L C 1.669 178.316 176.870 -0.372 0.000 1.099 175 L CA 0.084 54.612 54.840 -0.520 0.000 0.883 175 L CB 0.406 41.813 42.059 -1.087 0.000 1.136 175 L HN 0.093 nan 8.230 nan 0.000 0.492 176 L N -1.914 119.184 121.223 -0.209 0.000 2.906 176 L HA 0.142 4.483 4.340 0.003 0.000 0.255 176 L C 1.376 178.400 176.870 0.257 0.000 1.166 176 L CA -0.047 54.873 54.840 0.133 0.000 0.977 176 L CB 0.914 43.160 42.059 0.311 0.000 1.313 176 L HN 0.197 nan 8.230 nan 0.000 0.549 177 c N -0.031 118.495 118.600 -0.124 0.000 3.183 177 c HA 0.412 4.984 4.570 0.003 0.000 0.285 177 c C 1.846 175.429 174.090 -0.844 0.000 1.313 177 c CA 0.386 56.591 56.329 -0.206 0.000 1.711 177 c CB -0.791 41.611 42.510 -0.180 0.000 2.135 177 c HN 0.760 nan 8.230 nan 0.000 0.651 178 G N 2.322 110.463 108.800 -1.098 0.000 2.179 178 G HA2 -0.235 3.726 3.960 0.003 0.000 0.257 178 G HA3 -0.235 3.726 3.960 0.003 0.000 0.257 178 G C -0.120 174.531 174.900 -0.416 0.000 1.010 178 G CA 1.095 45.597 45.100 -0.996 0.000 0.736 178 G HN 0.828 nan 8.290 nan 0.000 0.513 179 K N -1.558 118.659 120.400 -0.305 0.000 2.685 179 K HA 0.450 4.772 4.320 0.003 0.000 0.290 179 K C -1.497 175.007 176.600 -0.160 0.000 1.018 179 K CA -1.173 55.008 56.287 -0.177 0.000 0.860 179 K CB 0.578 32.997 32.500 -0.135 0.000 1.498 179 K HN -0.107 nan 8.250 nan 0.000 0.390 180 D N 0.503 120.832 120.400 -0.117 0.000 2.378 180 D HA 0.106 4.748 4.640 0.003 0.000 0.238 180 D C 1.191 177.425 176.300 -0.109 0.000 1.180 180 D CA 0.479 54.414 54.000 -0.108 0.000 0.895 180 D CB 1.082 41.834 40.800 -0.079 0.000 1.192 180 D HN 0.679 nan 8.370 nan 0.000 0.438 181 A N 1.745 124.497 122.820 -0.113 0.000 1.972 181 A HA -0.215 4.107 4.320 0.003 0.000 0.219 181 A C 1.471 179.016 177.584 -0.064 0.000 1.169 181 A CA 1.765 53.736 52.037 -0.110 0.000 0.635 181 A CB -0.432 18.493 19.000 -0.125 0.000 0.810 181 A HN 0.648 nan 8.150 nan 0.000 0.446 182 D N -0.308 120.058 120.400 -0.056 0.000 2.348 182 D HA 0.149 4.790 4.640 0.003 0.000 0.216 182 D C 1.238 177.517 176.300 -0.035 0.000 0.970 182 D CA 1.132 55.110 54.000 -0.037 0.000 0.889 182 D CB -0.205 40.573 40.800 -0.036 0.000 0.912 182 D HN 0.371 nan 8.370 nan 0.000 0.524 183 A N -0.705 122.087 122.820 -0.047 0.000 2.229 183 A HA 0.205 4.526 4.320 0.003 0.000 0.211 183 A C 0.928 178.481 177.584 -0.052 0.000 1.193 183 A CA -0.240 51.768 52.037 -0.048 0.000 0.879 183 A CB -0.232 18.736 19.000 -0.052 0.000 0.911 183 A HN 0.369 nan 8.150 nan 0.000 0.492 184 c N 1.512 120.084 118.600 -0.047 0.000 2.576 184 c HA 0.544 5.116 4.570 0.003 0.000 0.401 184 c C 0.123 174.185 174.090 -0.047 0.000 1.314 184 c CA -0.066 56.245 56.329 -0.030 0.000 1.855 184 c CB -0.816 41.665 42.510 -0.048 0.000 2.537 184 c HN 0.659 nan 8.230 nan 0.000 0.578 185 Q N 3.322 123.030 119.800 -0.153 0.000 2.528 185 Q HA 0.499 4.840 4.340 0.003 0.000 0.289 185 Q C 0.764 176.475 176.000 -0.482 0.000 1.091 185 Q CA -0.383 55.127 55.803 -0.489 0.000 0.797 185 Q CB 1.789 30.326 28.738 -0.335 0.000 1.466 185 Q HN 0.745 nan 8.270 nan 0.000 0.436 186 A N 0.207 122.568 122.820 -0.764 0.000 1.892 186 A HA -0.239 4.083 4.320 0.003 0.000 0.218 186 A C 1.945 179.392 177.584 -0.229 0.000 1.188 186 A CA 2.806 54.648 52.037 -0.325 0.000 0.631 186 A CB -1.168 17.647 19.000 -0.308 0.000 0.822 186 A HN 0.878 nan 8.150 nan 0.000 0.447 187 T N -1.091 113.201 114.554 -0.437 0.000 2.978 187 T HA -0.110 4.242 4.350 0.003 0.000 0.262 187 T C 1.458 176.062 174.700 -0.160 0.000 1.063 187 T CA 1.234 62.944 62.100 -0.650 0.000 1.140 187 T CB -0.630 67.662 68.868 -0.960 0.000 0.886 187 T HN 0.680 nan 8.240 nan 0.000 0.470 188 N N 0.069 118.727 118.700 -0.069 0.000 2.354 188 N HA -0.074 4.668 4.740 0.003 0.000 0.179 188 N C 1.481 177.108 175.510 0.194 0.000 1.021 188 N CA 0.559 53.647 53.050 0.064 0.000 0.887 188 N CB -0.946 37.561 38.487 0.033 0.000 0.974 188 N HN 0.542 nan 8.380 nan 0.000 0.437 189 W N 1.565 122.856 121.300 -0.015 0.000 2.354 189 W HA 0.126 4.787 4.660 0.002 0.000 0.315 189 W C 1.755 178.307 176.519 0.055 0.000 1.206 189 W CA 0.965 58.346 57.345 0.058 0.000 1.290 189 W CB -0.625 28.886 29.460 0.085 0.000 1.152 189 W HN 0.054 nan 8.180 nan 0.000 0.489 190 I N 0.367 120.853 120.570 -0.140 0.000 2.202 190 I HA -0.273 3.899 4.170 0.003 0.000 0.242 190 I C 2.661 178.586 176.117 -0.319 0.000 1.091 190 I CA 1.841 62.855 61.300 -0.477 0.000 1.368 190 I CB -0.774 37.042 38.000 -0.306 0.000 1.058 190 I HN -0.017 nan 8.210 nan 0.000 0.410 191 E N 1.021 121.250 120.200 0.049 0.000 2.070 191 E HA -0.310 4.041 4.350 0.003 0.000 0.197 191 E C 2.188 178.891 176.600 0.173 0.000 1.004 191 E CA 1.910 58.407 56.400 0.161 0.000 0.805 191 E CB -0.408 29.416 29.700 0.208 0.000 0.744 191 E HN 0.540 nan 8.360 nan 0.000 0.451 192 Y N 0.666 121.019 120.300 0.087 0.000 2.145 192 Y HA -0.157 4.394 4.550 0.002 0.000 0.286 192 Y C 2.521 178.500 175.900 0.131 0.000 1.145 192 Y CA 2.180 60.353 58.100 0.123 0.000 1.148 192 Y CB -0.365 38.189 38.460 0.158 0.000 0.981 192 Y HN -0.006 nan 8.280 nan 0.000 0.507 193 M N -1.394 118.226 119.600 0.033 0.000 2.213 193 M HA -0.201 4.281 4.480 0.003 0.000 0.263 193 M C 0.985 177.374 176.300 0.147 0.000 1.062 193 M CA 1.250 56.556 55.300 0.010 0.000 1.105 193 M CB -0.274 32.319 32.600 -0.012 0.000 1.385 193 M HN 0.219 nan 8.290 nan 0.000 0.417 194 F N -0.110 119.851 119.950 0.018 0.000 2.797 194 F HA 0.170 4.698 4.527 0.002 0.000 0.302 194 F C 0.929 176.726 175.800 -0.003 0.000 1.130 194 F CA -0.402 57.616 58.000 0.029 0.000 1.387 194 F CB -0.848 38.179 39.000 0.044 0.000 1.107 194 F HN 0.056 nan 8.300 nan 0.000 0.577 195 N N 1.161 119.922 118.700 0.102 0.000 2.437 195 N HA 0.057 4.798 4.740 0.003 0.000 0.259 195 N C 1.064 176.563 175.510 -0.018 0.000 0.983 195 N CA -0.036 53.040 53.050 0.043 0.000 0.937 195 N CB 1.320 39.816 38.487 0.016 0.000 1.122 195 N HN 0.088 nan 8.380 nan 0.000 0.499 196 K N 2.349 122.769 120.400 0.033 0.000 2.360 196 K HA -0.047 4.275 4.320 0.003 0.000 0.201 196 K C 0.517 177.081 176.600 -0.060 0.000 1.046 196 K CA 1.331 57.638 56.287 0.032 0.000 0.945 196 K CB 0.166 32.729 32.500 0.105 0.000 0.750 196 K HN 0.305 nan 8.250 nan 0.000 0.464 197 D N 1.425 121.793 120.400 -0.054 0.000 2.311 197 D HA -0.154 4.488 4.640 0.003 0.000 0.212 197 D C 0.989 177.262 176.300 -0.046 0.000 0.972 197 D CA 1.192 55.158 54.000 -0.058 0.000 0.887 197 D CB -0.356 40.445 40.800 0.001 0.000 0.915 197 D HN 0.653 nan 8.370 nan 0.000 0.497 198 N N -0.146 118.497 118.700 -0.095 0.000 2.550 198 N HA -0.040 4.702 4.740 0.003 0.000 0.186 198 N C 1.463 176.984 175.510 0.020 0.000 1.110 198 N CA 1.223 54.213 53.050 -0.100 0.000 0.912 198 N CB -0.173 38.031 38.487 -0.473 0.000 0.968 198 N HN 0.127 nan 8.380 nan 0.000 0.448 199 G N -0.948 107.877 108.800 0.041 0.000 2.179 199 G HA2 -0.374 3.588 3.960 0.003 0.000 0.260 199 G HA3 -0.374 3.588 3.960 0.003 0.000 0.260 199 G C 0.858 175.902 174.900 0.239 0.000 0.977 199 G CA 0.750 45.938 45.100 0.148 0.000 0.641 199 G HN 0.534 nan 8.290 nan 0.000 0.533 200 Q N -0.050 119.842 119.800 0.153 0.000 2.580 200 Q HA 0.690 5.032 4.340 0.003 0.000 0.239 200 Q C 1.617 177.634 176.000 0.029 0.000 0.873 200 Q CA 1.300 57.150 55.803 0.079 0.000 0.951 200 Q CB 0.027 28.797 28.738 0.054 0.000 1.172 200 Q HN 1.205 nan 8.270 nan 0.000 0.616 201 A N 2.482 125.319 122.820 0.029 0.000 2.524 201 A HA 0.218 4.540 4.320 0.003 0.000 0.250 201 A C -1.758 175.812 177.584 -0.025 0.000 1.078 201 A CA -0.746 51.264 52.037 -0.046 0.000 0.761 201 A CB -0.099 18.888 19.000 -0.021 0.000 1.012 201 A HN 0.352 nan 8.150 nan 0.000 0.500 202 P HA 0.011 nan 4.420 nan 0.000 0.221 202 P C -0.104 177.236 177.300 0.066 0.000 1.150 202 P CA 1.193 64.185 63.100 -0.180 0.000 0.800 202 P CB -0.178 31.386 31.700 -0.226 0.000 0.787 203 F N -4.573 115.447 119.950 0.118 0.000 2.693 203 F HA 0.571 5.100 4.527 0.002 0.000 0.309 203 F C -0.752 175.150 175.800 0.170 0.000 1.129 203 F CA -1.360 56.753 58.000 0.188 0.000 0.948 203 F CB 0.109 39.281 39.000 0.287 0.000 1.315 203 F HN -0.522 nan 8.300 nan 0.000 0.447 204 T N 2.601 117.378 114.554 0.372 0.000 2.869 204 T HA 0.635 4.987 4.350 0.003 0.000 0.295 204 T C -0.429 174.428 174.700 0.261 0.000 0.987 204 T CA 0.014 62.254 62.100 0.232 0.000 1.109 204 T CB 0.681 69.658 68.868 0.182 0.000 0.932 204 T HN 0.453 nan 8.240 nan 0.000 0.518 205 I N 2.952 123.603 120.570 0.135 0.000 2.406 205 I HA 0.300 4.472 4.170 0.003 0.000 0.290 205 I C 0.587 176.762 176.117 0.096 0.000 0.999 205 I CA -0.622 60.692 61.300 0.023 0.000 1.124 205 I CB 1.996 39.738 38.000 -0.430 0.000 1.289 205 I HN 0.613 nan 8.210 nan 0.000 0.441 206 T N 4.317 118.909 114.554 0.063 0.000 2.753 206 T HA 0.544 4.895 4.350 0.003 0.000 0.297 206 T C -2.591 172.094 174.700 -0.025 0.000 0.981 206 T CA -2.061 60.073 62.100 0.057 0.000 0.956 206 T CB 0.979 69.861 68.868 0.022 0.000 0.936 206 T HN 0.236 nan 8.240 nan 0.000 0.463 207 P HA 0.447 nan 4.420 nan 0.000 0.282 207 P C -0.939 176.028 177.300 -0.555 0.000 1.249 207 P CA -0.641 62.261 63.100 -0.332 0.000 0.806 207 P CB 1.406 32.892 31.700 -0.358 0.000 0.984 208 V N 4.043 123.495 119.914 -0.770 0.000 2.483 208 V HA 0.356 4.478 4.120 0.003 0.000 0.297 208 V C -0.387 175.346 176.094 -0.601 0.000 1.027 208 V CA -0.376 61.581 62.300 -0.571 0.000 0.855 208 V CB 0.903 32.343 31.823 -0.638 0.000 0.995 208 V HN 0.341 nan 8.190 nan 0.000 0.424 209 F N 3.072 122.998 119.950 -0.040 0.000 2.404 209 F HA 0.743 5.272 4.527 0.002 0.000 0.354 209 F C 0.507 176.329 175.800 0.036 0.000 1.122 209 F CA -0.188 57.800 58.000 -0.021 0.000 1.080 209 F CB 1.906 40.888 39.000 -0.030 0.000 1.131 209 F HN 0.453 nan 8.300 nan 0.000 0.471 210 S N 1.627 117.428 115.700 0.168 0.000 2.542 210 S HA 0.270 4.742 4.470 0.003 0.000 0.276 210 S C -0.576 173.980 174.600 -0.074 0.000 1.148 210 S CA -0.755 57.520 58.200 0.126 0.000 0.886 210 S CB 1.219 64.560 63.200 0.235 0.000 1.109 210 S HN 0.565 nan 8.310 nan 0.000 0.458 211 D N 2.067 122.202 120.400 -0.441 0.000 2.328 211 D HA 0.297 4.938 4.640 0.003 0.000 0.221 211 D C -0.567 175.266 176.300 -0.777 0.000 1.072 211 D CA 0.665 54.262 54.000 -0.672 0.000 0.850 211 D CB -0.027 40.259 40.800 -0.856 0.000 0.922 211 D HN 0.401 nan 8.370 nan 0.000 0.516 212 F N -0.288 119.700 119.950 0.064 0.000 2.577 212 F HA 0.443 4.971 4.527 0.002 0.000 0.318 212 F C -2.105 173.722 175.800 0.045 0.000 1.065 212 F CA -2.931 55.096 58.000 0.045 0.000 0.929 212 F CB 0.791 39.813 39.000 0.037 0.000 1.237 212 F HN -0.373 nan 8.300 nan 0.000 0.468 213 P HA 0.156 nan 4.420 nan 0.000 0.268 213 P C -1.069 176.291 177.300 0.100 0.000 1.208 213 P CA -0.120 63.040 63.100 0.099 0.000 0.777 213 P CB 0.613 32.344 31.700 0.051 0.000 0.875 214 V N 3.856 123.797 119.914 0.044 0.000 2.419 214 V HA 0.179 4.301 4.120 0.003 0.000 0.287 214 V C 0.173 176.295 176.094 0.047 0.000 1.017 214 V CA -0.451 61.898 62.300 0.081 0.000 0.844 214 V CB 0.384 32.339 31.823 0.220 0.000 1.011 214 V HN 0.737 nan 8.190 nan 0.000 0.429 215 H N 3.817 122.874 119.070 -0.021 0.000 2.626 215 H HA -0.248 4.309 4.556 0.002 0.000 0.317 215 H C 1.538 176.815 175.328 -0.084 0.000 1.140 215 H CA 1.255 57.278 56.048 -0.042 0.000 1.134 215 H CB -0.769 28.977 29.762 -0.027 0.000 1.486 215 H HN 1.382 nan 8.280 nan 0.000 0.417 216 G N -0.832 107.949 108.800 -0.032 0.000 2.225 216 G HA2 -0.329 3.632 3.960 0.003 0.000 0.254 216 G HA3 -0.329 3.632 3.960 0.003 0.000 0.254 216 G C 0.418 175.262 174.900 -0.094 0.000 0.988 216 G CA 0.413 45.483 45.100 -0.050 0.000 0.625 216 G HN 0.309 nan 8.290 nan 0.000 0.527 217 M N 1.266 120.761 119.600 -0.176 0.000 2.211 217 M HA 0.415 4.897 4.480 0.003 0.000 0.356 217 M C 0.224 176.444 176.300 -0.132 0.000 1.216 217 M CA 0.066 55.203 55.300 -0.272 0.000 1.134 217 M CB 0.633 32.778 32.600 -0.758 0.000 1.564 217 M HN 0.247 nan 8.290 nan 0.000 0.463 218 E N 3.939 124.120 120.200 -0.031 0.000 2.073 218 E HA 0.365 4.716 4.350 0.003 0.000 0.269 218 E C -2.302 174.368 176.600 0.115 0.000 0.917 218 E CA -1.782 54.646 56.400 0.046 0.000 0.757 218 E CB 0.901 30.637 29.700 0.060 0.000 1.111 218 E HN 0.326 nan 8.360 nan 0.000 0.410 219 P HA -0.075 nan 4.420 nan 0.000 0.267 219 P C -0.298 176.977 177.300 -0.041 0.000 1.200 219 P CA -0.154 63.000 63.100 0.091 0.000 0.772 219 P CB 0.472 32.208 31.700 0.060 0.000 0.855 220 M N 3.999 123.455 119.600 -0.240 0.000 2.292 220 M HA 0.034 4.515 4.480 0.003 0.000 0.342 220 M C -0.215 175.875 176.300 -0.349 0.000 1.538 220 M CA 0.796 55.786 55.300 -0.515 0.000 1.163 220 M CB -1.126 30.893 32.600 -0.968 0.000 1.823 220 M HN 0.221 nan 8.290 nan 0.000 0.462 221 N N 4.212 122.800 118.700 -0.187 0.000 2.610 221 N HA 0.193 4.934 4.740 0.003 0.000 0.307 221 N C -1.031 174.513 175.510 0.057 0.000 1.813 221 N CA -0.218 52.815 53.050 -0.027 0.000 0.901 221 N CB 0.175 38.659 38.487 -0.005 0.000 1.354 221 N HN 0.596 nan 8.380 nan 0.000 0.491 222 N N 0.476 119.189 118.700 0.022 0.000 2.374 222 N HA 0.099 4.841 4.740 0.003 0.000 0.241 222 N C 0.289 175.937 175.510 0.229 0.000 1.262 222 N CA 0.239 53.354 53.050 0.108 0.000 0.880 222 N CB 0.621 39.135 38.487 0.045 0.000 1.105 222 N HN 0.293 nan 8.380 nan 0.000 0.438 223 A N 0.892 123.798 122.820 0.144 0.000 2.520 223 A HA 0.338 4.659 4.320 0.003 0.000 0.235 223 A C 0.463 178.134 177.584 0.145 0.000 1.065 223 A CA 0.131 52.242 52.037 0.124 0.000 0.764 223 A CB -0.258 18.800 19.000 0.096 0.000 1.002 223 A HN 0.694 nan 8.150 nan 0.000 0.502 224 T N -0.103 114.499 114.554 0.080 0.000 2.916 224 T HA 0.695 5.047 4.350 0.003 0.000 0.292 224 T C -0.711 174.037 174.700 0.080 0.000 1.064 224 T CA -1.057 61.068 62.100 0.042 0.000 1.011 224 T CB 1.490 70.264 68.868 -0.157 0.000 1.152 224 T HN 0.561 nan 8.240 nan 0.000 0.510 225 K N 0.791 121.262 120.400 0.118 0.000 2.292 225 K HA 0.554 4.876 4.320 0.003 0.000 0.257 225 K C 0.423 177.044 176.600 0.035 0.000 0.940 225 K CA -0.825 55.503 56.287 0.068 0.000 0.811 225 K CB 2.241 34.765 32.500 0.039 0.000 1.120 225 K HN 0.900 nan 8.250 nan 0.000 0.428 226 G N 0.260 109.065 108.800 0.008 0.000 2.634 226 G HA2 0.063 4.025 3.960 0.003 0.000 0.255 226 G HA3 0.063 4.025 3.960 0.003 0.000 0.255 226 G C 1.139 176.041 174.900 0.003 0.000 1.205 226 G CA -0.676 44.424 45.100 -0.000 0.000 0.884 226 G HN 0.890 nan 8.290 nan 0.000 0.549 227 c N -0.564 118.035 118.600 -0.001 0.000 2.472 227 c HA 0.067 4.639 4.570 0.003 0.000 0.278 227 c C 1.591 175.677 174.090 -0.007 0.000 1.447 227 c CA 0.576 56.906 56.329 0.001 0.000 1.773 227 c CB -0.838 41.668 42.510 -0.007 0.000 1.793 227 c HN 0.675 nan 8.230 nan 0.000 0.544 228 D N 0.532 120.925 120.400 -0.011 0.000 2.340 228 D HA 0.040 4.682 4.640 0.003 0.000 0.220 228 D C 0.332 176.623 176.300 -0.015 0.000 1.039 228 D CA 0.287 54.280 54.000 -0.013 0.000 0.866 228 D CB -0.400 40.392 40.800 -0.013 0.000 0.913 228 D HN 0.684 nan 8.370 nan 0.000 0.523 229 E N 0.088 120.277 120.200 -0.019 0.000 2.207 229 E HA 0.415 4.767 4.350 0.003 0.000 0.270 229 E C -0.674 175.900 176.600 -0.043 0.000 0.927 229 E CA -0.837 55.546 56.400 -0.029 0.000 0.799 229 E CB 1.757 31.439 29.700 -0.030 0.000 1.172 229 E HN -0.131 nan 8.360 nan 0.000 0.404 230 S N 1.052 116.721 115.700 -0.052 0.000 2.548 230 S HA 0.015 4.487 4.470 0.003 0.000 0.277 230 S C 1.314 175.839 174.600 -0.125 0.000 1.315 230 S CA -0.531 57.628 58.200 -0.068 0.000 1.050 230 S CB 1.273 64.441 63.200 -0.053 0.000 0.918 230 S HN 0.355 nan 8.310 nan 0.000 0.497 231 V N 2.182 121.994 119.914 -0.171 0.000 2.358 231 V HA -0.085 4.036 4.120 0.003 0.000 0.246 231 V C 0.738 176.673 176.094 -0.264 0.000 1.047 231 V CA 1.952 64.043 62.300 -0.348 0.000 1.035 231 V CB -0.773 30.828 31.823 -0.371 0.000 0.658 231 V HN 1.010 nan 8.190 nan 0.000 0.452 232 D N -3.355 116.961 120.400 -0.139 0.000 2.838 232 D HA 0.184 4.825 4.640 0.003 0.000 0.334 232 D C 0.315 176.587 176.300 -0.046 0.000 1.315 232 D CA -0.599 53.353 54.000 -0.080 0.000 0.917 232 D CB 0.421 41.188 40.800 -0.055 0.000 1.435 232 D HN -0.208 nan 8.370 nan 0.000 0.517 233 E N -0.952 119.233 120.200 -0.025 0.000 2.265 233 E HA 0.012 4.364 4.350 0.003 0.000 0.196 233 E C 1.526 178.119 176.600 -0.011 0.000 0.996 233 E CA 1.434 57.825 56.400 -0.015 0.000 0.832 233 E CB -0.100 29.597 29.700 -0.005 0.000 0.756 233 E HN 0.415 nan 8.360 nan 0.000 0.491 234 V N -3.161 116.747 119.914 -0.010 0.000 3.483 234 V HA 0.308 4.430 4.120 0.003 0.000 0.301 234 V C 0.185 176.275 176.094 -0.008 0.000 1.389 234 V CA -0.171 62.126 62.300 -0.004 0.000 1.101 234 V CB 0.339 32.164 31.823 0.004 0.000 0.971 234 V HN -0.096 nan 8.190 nan 0.000 0.434 235 T N 2.026 116.569 114.554 -0.017 0.000 2.841 235 T HA 0.821 5.172 4.350 0.003 0.000 0.285 235 T C 0.099 174.785 174.700 -0.024 0.000 0.991 235 T CA 0.260 62.349 62.100 -0.018 0.000 0.966 235 T CB 1.608 70.463 68.868 -0.022 0.000 0.962 235 T HN 0.633 nan 8.240 nan 0.000 0.438 236 A N 4.470 127.280 122.820 -0.016 0.000 2.313 236 A HA 0.731 5.053 4.320 0.003 0.000 0.261 236 A C -2.289 175.285 177.584 -0.017 0.000 1.090 236 A CA -1.408 50.620 52.037 -0.016 0.000 0.807 236 A CB -0.420 18.573 19.000 -0.011 0.000 1.055 236 A HN 0.536 nan 8.150 nan 0.000 0.492 237 P HA 0.216 nan 4.420 nan 0.000 0.271 237 P C -0.428 176.868 177.300 -0.007 0.000 1.244 237 P CA -0.424 62.667 63.100 -0.014 0.000 0.793 237 P CB 0.224 31.915 31.700 -0.015 0.000 0.984 238 c N 0.294 118.893 118.600 -0.002 0.000 2.649 238 c HA 0.303 4.875 4.570 0.003 0.000 0.377 238 c C 1.306 175.391 174.090 -0.007 0.000 1.321 238 c CA -0.233 56.096 56.329 -0.000 0.000 2.368 238 c CB -0.480 42.032 42.510 0.004 0.000 2.597 238 c HN 0.654 nan 8.230 nan 0.000 0.678 239 S N 0.349 116.045 115.700 -0.008 0.000 2.614 239 S HA 0.074 4.545 4.470 0.003 0.000 0.265 239 S C 1.056 175.648 174.600 -0.014 0.000 1.303 239 S CA -0.153 58.041 58.200 -0.011 0.000 1.000 239 S CB 0.344 63.538 63.200 -0.011 0.000 0.935 239 S HN 1.007 nan 8.310 nan 0.000 0.551 240 c N 1.117 119.708 118.600 -0.014 0.000 2.413 240 c HA -0.126 4.446 4.570 0.003 0.000 0.277 240 c C 2.688 176.766 174.090 -0.019 0.000 1.265 240 c CA 1.647 57.966 56.329 -0.016 0.000 1.752 240 c CB -1.872 40.630 42.510 -0.015 0.000 1.998 240 c HN 1.053 nan 8.230 nan 0.000 0.489 241 Q N -0.379 119.410 119.800 -0.018 0.000 2.181 241 Q HA -0.187 4.154 4.340 0.003 0.000 0.205 241 Q C 1.053 177.038 176.000 -0.025 0.000 0.980 241 Q CA 2.113 57.904 55.803 -0.020 0.000 0.862 241 Q CB -0.067 28.661 28.738 -0.017 0.000 0.905 241 Q HN 0.681 nan 8.270 nan 0.000 0.429 242 D N -1.588 118.797 120.400 -0.024 0.000 2.398 242 D HA 0.113 4.755 4.640 0.003 0.000 0.210 242 D C -0.698 175.579 176.300 -0.038 0.000 1.094 242 D CA 0.149 54.131 54.000 -0.030 0.000 0.839 242 D CB 0.726 41.516 40.800 -0.017 0.000 0.963 242 D HN 0.058 nan 8.370 nan 0.000 0.506 243 c N 1.570 120.150 118.600 -0.034 0.000 3.102 243 c HA 0.170 4.742 4.570 0.003 0.000 0.363 243 c C 1.640 175.712 174.090 -0.031 0.000 1.048 243 c CA -0.357 55.951 56.329 -0.035 0.000 1.330 243 c CB -0.486 42.010 42.510 -0.024 0.000 1.771 243 c HN 0.187 nan 8.230 nan 0.000 0.526 244 S N 3.253 118.932 115.700 -0.035 0.000 2.469 244 S HA -0.098 4.373 4.470 0.003 0.000 0.238 244 S C 1.538 176.125 174.600 -0.022 0.000 0.998 244 S CA 1.328 59.511 58.200 -0.028 0.000 0.957 244 S CB -0.409 62.773 63.200 -0.030 0.000 0.764 244 S HN 0.824 nan 8.310 nan 0.000 0.514 245 I N 2.294 122.850 120.570 -0.022 0.000 2.208 245 I HA -0.144 4.028 4.170 0.003 0.000 0.245 245 I C 2.491 178.599 176.117 -0.015 0.000 1.097 245 I CA 1.398 62.688 61.300 -0.017 0.000 1.363 245 I CB -0.722 37.268 38.000 -0.016 0.000 1.051 245 I HN 0.389 nan 8.210 nan 0.000 0.413 246 V N -1.953 117.952 119.914 -0.015 0.000 3.510 246 V HA 0.034 4.156 4.120 0.003 0.000 0.270 246 V C 1.301 177.387 176.094 -0.013 0.000 1.201 246 V CA -0.447 61.845 62.300 -0.013 0.000 1.166 246 V CB -1.690 30.125 31.823 -0.013 0.000 0.825 246 V HN 0.348 nan 8.190 nan 0.000 0.484 247 c N 0.000 118.592 118.600 -0.014 0.000 2.653 247 c HA 0.000 4.572 4.570 0.003 0.000 0.325 247 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 247 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 247 c HN 0.000 nan 8.230 nan 0.000 0.568