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 3gki_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 0.000 175.947 176.000 -0.088 0.000 1.003 23 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 23 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 24 S N 0.328 115.955 115.700 -0.121 0.000 2.536 24 S HA 0.693 5.165 4.470 0.003 0.000 0.271 24 S C -0.890 173.599 174.600 -0.186 0.000 1.134 24 S CA -0.379 57.726 58.200 -0.159 0.000 0.897 24 S CB 1.103 64.198 63.200 -0.175 0.000 1.094 24 S HN 0.682 nan 8.310 nan 0.000 0.473 25 c N 2.328 120.822 118.600 -0.178 0.000 2.325 25 c HA 0.622 5.194 4.570 0.003 0.000 0.370 25 c C 1.931 175.893 174.090 -0.212 0.000 1.217 25 c CA -0.268 55.980 56.329 -0.135 0.000 2.254 25 c CB 0.881 43.473 42.510 0.137 0.000 2.282 25 c HN 0.839 nan 8.230 nan 0.000 0.564 26 V N -1.957 117.809 119.914 -0.247 0.000 3.570 26 V HA 0.407 4.529 4.120 0.003 0.000 0.257 26 V C -0.234 175.859 176.094 -0.001 0.000 1.272 26 V CA 0.255 62.415 62.300 -0.232 0.000 1.079 26 V CB -0.224 31.366 31.823 -0.389 0.000 0.829 26 V HN 0.948 nan 8.190 nan 0.000 0.454 27 W N -1.059 120.273 121.300 0.053 0.000 3.047 27 W HA 0.819 5.480 4.660 0.002 0.000 0.341 27 W C -1.775 174.890 176.519 0.243 0.000 1.225 27 W CA -3.022 54.387 57.345 0.106 0.000 1.150 27 W CB 0.816 30.262 29.460 -0.024 0.000 1.470 27 W HN 0.009 nan 8.180 nan 0.000 0.578 28 Y N 1.877 122.357 120.300 0.298 0.000 2.299 28 Y HA 0.483 5.035 4.550 0.003 0.000 0.318 28 Y C 0.360 176.190 175.900 -0.117 0.000 1.205 28 Y CA 0.038 58.158 58.100 0.032 0.000 1.106 28 Y CB 1.173 39.478 38.460 -0.257 0.000 1.246 28 Y HN 1.617 nan 8.280 nan 0.000 0.415 29 G N 3.914 112.393 108.800 -0.534 0.000 2.795 29 G HA2 -0.135 3.826 3.960 0.003 0.000 0.664 29 G HA3 -0.135 3.826 3.960 0.003 0.000 0.664 29 G C -1.140 173.560 174.900 -0.333 0.000 1.381 29 G CA -0.516 44.344 45.100 -0.399 0.000 0.853 29 G HN 0.679 nan 8.290 nan 0.000 0.545 30 E N -0.947 119.081 120.200 -0.286 0.000 2.214 30 E HA 0.606 4.958 4.350 0.003 0.000 0.274 30 E C 0.287 176.697 176.600 -0.316 0.000 0.977 30 E CA -0.549 55.682 56.400 -0.282 0.000 0.827 30 E CB 1.838 31.397 29.700 -0.235 0.000 1.130 30 E HN 0.618 nan 8.360 nan 0.000 0.394 31 c N 1.183 119.570 118.600 -0.356 0.000 2.951 31 c HA 0.535 5.107 4.570 0.003 0.000 0.079 31 c C 0.986 174.763 174.090 -0.521 0.000 2.346 31 c CA -0.116 55.819 56.329 -0.656 0.000 1.858 31 c CB 0.305 42.484 42.510 -0.552 0.000 2.913 31 c HN 0.878 nan 8.230 nan 0.000 0.359 32 G N 0.947 109.611 108.800 -0.227 0.000 2.562 32 G HA2 0.467 4.428 3.960 0.003 0.000 0.275 32 G HA3 0.467 4.428 3.960 0.003 0.000 0.275 32 G C -0.339 174.638 174.900 0.130 0.000 1.196 32 G CA -0.225 44.987 45.100 0.186 0.000 0.908 32 G HN 0.488 nan 8.290 nan 0.000 0.524 33 I N 1.177 121.813 120.570 0.110 0.000 2.588 33 I HA 0.087 4.258 4.170 0.003 0.000 0.283 33 I C 1.355 177.425 176.117 -0.078 0.000 1.119 33 I CA -0.033 61.255 61.300 -0.020 0.000 1.419 33 I CB 1.011 39.018 38.000 0.011 0.000 1.394 33 I HN 0.588 nan 8.210 nan 0.000 0.562 34 A N 7.408 130.001 122.820 -0.379 0.000 1.859 34 A HA 0.134 4.456 4.320 0.003 0.000 0.212 34 A C 0.252 177.863 177.584 0.045 0.000 1.238 34 A CA 0.962 52.718 52.037 -0.468 0.000 0.613 34 A CB 0.077 18.597 19.000 -0.800 0.000 0.904 34 A HN 0.763 nan 8.150 nan 0.000 0.457 35 Y N -5.259 114.962 120.300 -0.131 0.000 2.641 35 Y HA 0.517 5.069 4.550 0.003 0.000 0.333 35 Y C 0.631 176.500 175.900 -0.052 0.000 1.174 35 Y CA -1.195 56.873 58.100 -0.053 0.000 1.057 35 Y CB 0.077 38.521 38.460 -0.027 0.000 1.322 35 Y HN 1.337 nan 8.280 nan 0.000 0.457 36 G N 2.019 110.833 108.800 0.023 0.000 2.651 36 G HA2 -0.381 3.581 3.960 0.003 0.000 0.315 36 G HA3 -0.381 3.581 3.960 0.003 0.000 0.315 36 G C 0.286 175.103 174.900 -0.139 0.000 1.258 36 G CA 1.077 46.137 45.100 -0.067 0.000 1.002 36 G HN 1.563 nan 8.290 nan 0.000 0.551 37 D N 1.160 121.447 120.400 -0.188 0.000 2.388 37 D HA 0.193 4.834 4.640 0.003 0.000 0.221 37 D C 0.640 176.805 176.300 -0.224 0.000 1.133 37 D CA 0.236 54.139 54.000 -0.161 0.000 0.831 37 D CB -0.008 40.724 40.800 -0.113 0.000 0.962 37 D HN 0.599 nan 8.370 nan 0.000 0.502 38 K N 0.550 120.733 120.400 -0.362 0.000 2.118 38 K HA 0.456 4.778 4.320 0.003 0.000 0.267 38 K C 0.330 176.727 176.600 -0.338 0.000 0.991 38 K CA -0.639 55.404 56.287 -0.408 0.000 0.916 38 K CB 1.687 33.768 32.500 -0.697 0.000 1.041 38 K HN -0.117 nan 8.250 nan 0.000 0.455 39 R N 1.926 122.270 120.500 -0.259 0.000 2.740 39 R HA 0.299 4.640 4.340 0.003 0.000 0.282 39 R C -0.655 175.543 176.300 -0.170 0.000 0.969 39 R CA -0.871 55.094 56.100 -0.225 0.000 0.918 39 R CB 1.058 31.262 30.300 -0.161 0.000 1.175 39 R HN 0.560 nan 8.270 nan 0.000 0.464 40 Y N 0.689 120.967 120.300 -0.037 0.000 2.300 40 Y HA 0.129 4.680 4.550 0.002 0.000 0.328 40 Y C 1.099 176.807 175.900 -0.320 0.000 1.270 40 Y CA -0.354 57.634 58.100 -0.185 0.000 1.352 40 Y CB 0.727 39.079 38.460 -0.179 0.000 1.286 40 Y HN 0.301 nan 8.280 nan 0.000 0.536 41 N N 0.135 118.631 118.700 -0.339 0.000 2.495 41 N HA 0.237 4.979 4.740 0.003 0.000 0.280 41 N C -1.157 174.225 175.510 -0.214 0.000 1.168 41 N CA -0.441 52.352 53.050 -0.429 0.000 0.978 41 N CB 1.026 38.933 38.487 -0.967 0.000 1.191 41 N HN 0.512 nan 8.380 nan 0.000 0.497 42 c N 0.524 119.029 118.600 -0.159 0.000 2.514 42 c HA 0.160 4.732 4.570 0.003 0.000 0.392 42 c C 1.222 175.371 174.090 0.098 0.000 1.294 42 c CA -0.715 55.585 56.329 -0.048 0.000 1.957 42 c CB -0.725 41.757 42.510 -0.047 0.000 2.541 42 c HN 0.601 nan 8.230 nan 0.000 0.569 43 E N 1.276 121.531 120.200 0.093 0.000 2.414 43 E HA 0.196 4.547 4.350 0.003 0.000 0.263 43 E C -1.231 175.504 176.600 0.225 0.000 1.000 43 E CA 0.195 56.678 56.400 0.138 0.000 0.914 43 E CB 0.461 30.195 29.700 0.056 0.000 0.948 43 E HN 0.675 nan 8.360 nan 0.000 0.444 44 Y N 2.323 122.667 120.300 0.073 0.000 2.376 44 Y HA 0.166 4.717 4.550 0.003 0.000 0.321 44 Y C -0.601 175.303 175.900 0.007 0.000 1.189 44 Y CA -0.493 57.638 58.100 0.052 0.000 1.069 44 Y CB 1.193 39.720 38.460 0.113 0.000 1.292 44 Y HN 0.408 nan 8.280 nan 0.000 0.430 45 S N 2.359 117.695 115.700 -0.608 0.000 2.663 45 S HA 0.496 4.967 4.470 0.003 0.000 0.243 45 S C 0.577 174.758 174.600 -0.698 0.000 1.009 45 S CA 0.043 57.926 58.200 -0.528 0.000 0.988 45 S CB 0.191 63.224 63.200 -0.279 0.000 0.896 45 S HN 0.949 nan 8.310 nan 0.000 0.502 46 G N 2.425 110.399 108.800 -1.377 0.000 2.525 46 G HA2 0.596 4.558 3.960 0.003 0.000 0.287 46 G HA3 0.596 4.558 3.960 0.003 0.000 0.287 46 G C -2.831 171.816 174.900 -0.422 0.000 1.350 46 G CA -1.830 42.800 45.100 -0.782 0.000 1.039 46 G HN 0.289 nan 8.290 nan 0.000 0.513 47 P HA 0.244 nan 4.420 nan 0.000 0.274 47 P C -2.529 174.824 177.300 0.088 0.000 1.246 47 P CA -1.215 61.870 63.100 -0.026 0.000 0.795 47 P CB 0.620 32.306 31.700 -0.023 0.000 1.006 48 P HA 0.176 nan 4.420 nan 0.000 0.272 48 P C -0.651 176.644 177.300 -0.008 0.000 1.230 48 P CA 0.158 63.288 63.100 0.049 0.000 0.788 48 P CB 0.678 32.374 31.700 -0.007 0.000 0.949 49 K N 1.709 122.090 120.400 -0.033 0.000 2.316 49 K HA 0.495 4.816 4.320 0.003 0.000 0.251 49 K C -2.555 174.051 176.600 0.011 0.000 0.934 49 K CA -2.414 53.824 56.287 -0.082 0.000 0.802 49 K CB 1.097 33.418 32.500 -0.299 0.000 1.171 49 K HN 0.238 nan 8.250 nan 0.000 0.426 50 P HA -0.053 nan 4.420 nan 0.000 0.264 50 P C -0.777 176.587 177.300 0.106 0.000 1.193 50 P CA -0.341 62.789 63.100 0.049 0.000 0.763 50 P CB 0.365 32.088 31.700 0.039 0.000 0.810 51 L N 7.666 128.988 121.223 0.165 0.000 2.453 51 L HA 0.278 4.619 4.340 0.003 0.000 0.272 51 L C -2.071 174.916 176.870 0.195 0.000 1.182 51 L CA -1.554 53.413 54.840 0.212 0.000 0.858 51 L CB -0.431 41.792 42.059 0.273 0.000 1.120 51 L HN 0.325 nan 8.230 nan 0.000 0.474 52 P HA 0.055 nan 4.420 nan 0.000 0.268 52 P C -0.079 177.127 177.300 -0.157 0.000 1.208 52 P CA -0.045 63.048 63.100 -0.011 0.000 0.777 52 P CB 0.437 32.131 31.700 -0.010 0.000 0.875 53 K N 1.366 121.535 120.400 -0.385 0.000 2.209 53 K HA -0.158 4.164 4.320 0.003 0.000 0.204 53 K C 1.015 177.361 176.600 -0.422 0.000 1.048 53 K CA 1.795 57.573 56.287 -0.847 0.000 0.940 53 K CB -0.425 31.698 32.500 -0.630 0.000 0.729 53 K HN 0.611 nan 8.250 nan 0.000 0.451 54 D N -0.307 119.983 120.400 -0.184 0.000 2.351 54 D HA -0.100 4.541 4.640 0.003 0.000 0.216 54 D C 1.498 177.790 176.300 -0.013 0.000 0.968 54 D CA 0.901 54.854 54.000 -0.078 0.000 0.899 54 D CB -0.317 40.453 40.800 -0.051 0.000 0.907 54 D HN 0.191 nan 8.370 nan 0.000 0.514 55 G N -1.331 107.490 108.800 0.034 0.000 3.088 55 G HA2 -0.068 3.894 3.960 0.003 0.000 0.217 55 G HA3 -0.068 3.894 3.960 0.003 0.000 0.217 55 G C 0.644 175.680 174.900 0.228 0.000 1.159 55 G CA -0.298 44.869 45.100 0.112 0.000 0.760 55 G HN 0.082 nan 8.290 nan 0.000 0.550 56 Y N 1.690 122.004 120.300 0.022 0.000 2.181 56 Y HA -0.081 4.471 4.550 0.003 0.000 0.288 56 Y C 2.338 178.109 175.900 -0.214 0.000 1.146 56 Y CA 0.484 58.566 58.100 -0.030 0.000 1.164 56 Y CB -0.297 38.230 38.460 0.113 0.000 0.982 56 Y HN 0.173 nan 8.280 nan 0.000 0.515 57 D N -0.180 120.244 120.400 0.039 0.000 2.123 57 D HA -0.168 4.474 4.640 0.003 0.000 0.196 57 D C 2.422 178.689 176.300 -0.055 0.000 0.992 57 D CA 1.081 55.056 54.000 -0.041 0.000 0.833 57 D CB -0.437 40.360 40.800 -0.004 0.000 0.954 57 D HN 0.283 nan 8.370 nan 0.000 0.455 58 L N 0.081 121.298 121.223 -0.009 0.000 2.056 58 L HA -0.114 4.228 4.340 0.003 0.000 0.207 58 L C 2.565 179.434 176.870 -0.003 0.000 1.078 58 L CA 0.546 55.388 54.840 0.003 0.000 0.749 58 L CB -0.260 41.813 42.059 0.023 0.000 0.901 58 L HN -0.055 nan 8.230 nan 0.000 0.433 59 V N -0.632 119.276 119.914 -0.010 0.000 2.427 59 V HA -0.271 3.850 4.120 0.003 0.000 0.248 59 V C 2.431 178.471 176.094 -0.090 0.000 1.051 59 V CA 1.626 63.934 62.300 0.014 0.000 1.048 59 V CB -0.095 31.792 31.823 0.107 0.000 0.666 59 V HN 0.500 nan 8.190 nan 0.000 0.456 60 Q N -0.559 119.039 119.800 -0.335 0.000 2.096 60 Q HA -0.298 4.043 4.340 0.003 0.000 0.204 60 Q C 2.222 178.162 176.000 -0.101 0.000 0.982 60 Q CA 2.295 57.889 55.803 -0.348 0.000 0.850 60 Q CB -0.085 28.355 28.738 -0.495 0.000 0.901 60 Q HN 0.797 nan 8.270 nan 0.000 0.422 61 E N 0.109 120.274 120.200 -0.057 0.000 2.072 61 E HA -0.129 4.223 4.350 0.003 0.000 0.190 61 E C 1.837 178.474 176.600 0.061 0.000 0.982 61 E CA 0.584 56.992 56.400 0.012 0.000 0.803 61 E CB 0.180 29.889 29.700 0.015 0.000 0.755 61 E HN 0.267 nan 8.360 nan 0.000 0.453 62 L N -0.743 120.514 121.223 0.056 0.000 2.286 62 L HA 0.150 4.492 4.340 0.003 0.000 0.203 62 L C 0.809 177.714 176.870 0.059 0.000 1.068 62 L CA 0.078 54.965 54.840 0.078 0.000 0.811 62 L CB 0.775 42.883 42.059 0.080 0.000 0.989 62 L HN 0.180 nan 8.230 nan 0.000 0.467 63 c N 0.070 118.705 118.600 0.059 0.000 3.370 63 c HA 0.252 4.824 4.570 0.003 0.000 0.190 63 c C -1.303 172.810 174.090 0.038 0.000 1.647 63 c CA -0.819 55.513 56.329 0.004 0.000 1.277 63 c CB 0.003 42.579 42.510 0.111 0.000 2.037 63 c HN 0.179 nan 8.230 nan 0.000 0.537 64 P HA -0.075 nan 4.420 nan 0.000 0.222 64 P C 1.640 179.066 177.300 0.210 0.000 1.147 64 P CA 1.622 64.818 63.100 0.159 0.000 0.790 64 P CB 0.145 31.931 31.700 0.142 0.000 0.780 65 G N -0.824 108.015 108.800 0.064 0.000 2.462 65 G HA2 -0.211 3.750 3.960 0.003 0.000 0.220 65 G HA3 -0.211 3.750 3.960 0.003 0.000 0.220 65 G C 1.207 176.276 174.900 0.282 0.000 1.121 65 G CA 0.124 45.260 45.100 0.060 0.000 0.758 65 G HN 0.289 nan 8.290 nan 0.000 0.559 66 F N -1.250 118.879 119.950 0.299 0.000 2.765 66 F HA 0.350 4.879 4.527 0.002 0.000 0.302 66 F C 0.807 176.679 175.800 0.121 0.000 1.111 66 F CA -0.866 57.261 58.000 0.212 0.000 1.359 66 F CB 0.331 39.398 39.000 0.111 0.000 1.097 66 F HN 0.037 nan 8.300 nan 0.000 0.577 67 F N 3.289 123.389 119.950 0.250 0.000 2.626 67 F HA 0.236 4.765 4.527 0.003 0.000 0.353 67 F C -0.451 175.444 175.800 0.159 0.000 1.230 67 F CA -0.794 57.246 58.000 0.067 0.000 1.298 67 F CB -0.584 38.432 39.000 0.027 0.000 1.670 67 F HN -0.078 nan 8.300 nan 0.000 0.633 68 F N 1.182 120.984 119.950 -0.247 0.000 2.713 68 F HA 0.791 5.319 4.527 0.003 0.000 0.311 68 F C 0.207 175.894 175.800 -0.189 0.000 1.141 68 F CA -0.611 57.227 58.000 -0.271 0.000 0.939 68 F CB 0.307 39.248 39.000 -0.100 0.000 1.325 68 F HN 0.434 nan 8.300 nan 0.000 0.453 69 G N 1.428 110.214 108.800 -0.024 0.000 2.596 69 G HA2 -0.312 3.649 3.960 0.003 0.000 0.295 69 G HA3 -0.312 3.649 3.960 0.003 0.000 0.295 69 G C 0.350 175.170 174.900 -0.134 0.000 1.240 69 G CA 0.627 45.698 45.100 -0.049 0.000 0.985 69 G HN 0.998 nan 8.290 nan 0.000 0.555 70 Q N 0.039 119.770 119.800 -0.114 0.000 2.482 70 Q HA 0.341 4.683 4.340 0.003 0.000 0.209 70 Q C 1.270 177.228 176.000 -0.070 0.000 0.961 70 Q CA 0.579 56.347 55.803 -0.058 0.000 0.945 70 Q CB 0.194 28.913 28.738 -0.032 0.000 1.012 70 Q HN 1.179 nan 8.270 nan 0.000 0.515 71 V N 1.171 120.959 119.914 -0.209 0.000 5.479 71 V HA -0.236 3.886 4.120 0.003 0.000 0.289 71 V C -0.195 175.851 176.094 -0.080 0.000 0.595 71 V CA 0.869 63.063 62.300 -0.175 0.000 0.649 71 V CB -2.477 29.298 31.823 -0.079 0.000 0.390 71 V HN 0.254 nan 8.190 nan 0.000 0.974 72 S N 2.322 117.941 115.700 -0.134 0.000 2.448 72 S HA 0.728 5.199 4.470 0.003 0.000 0.279 72 S C -0.007 174.529 174.600 -0.107 0.000 1.195 72 S CA -0.357 57.797 58.200 -0.077 0.000 1.051 72 S CB 1.000 64.154 63.200 -0.078 0.000 0.948 72 S HN 0.499 nan 8.310 nan 0.000 0.493 73 L N 1.319 122.525 121.223 -0.028 0.000 2.359 73 L HA 0.480 4.822 4.340 0.003 0.000 0.256 73 L C -0.233 176.706 176.870 0.115 0.000 1.026 73 L CA -0.931 53.874 54.840 -0.057 0.000 0.828 73 L CB 1.799 43.821 42.059 -0.062 0.000 1.406 73 L HN 0.563 nan 8.230 nan 0.000 0.413 74 c N 0.877 119.535 118.600 0.096 0.000 2.435 74 c HA 0.296 4.867 4.570 0.003 0.000 0.326 74 c C 0.496 174.764 174.090 0.298 0.000 1.328 74 c CA -0.894 55.608 56.329 0.288 0.000 1.741 74 c CB -1.678 40.922 42.510 0.151 0.000 1.998 74 c HN 0.706 nan 8.230 nan 0.000 0.585 75 c N -0.305 118.354 118.600 0.098 0.000 2.898 75 c HA 0.835 5.407 4.570 0.003 0.000 0.304 75 c C -0.441 173.408 174.090 -0.402 0.000 1.237 75 c CA -0.773 55.438 56.329 -0.197 0.000 1.529 75 c CB 1.338 43.832 42.510 -0.027 0.000 2.021 75 c HN 0.545 nan 8.230 nan 0.000 0.474 76 D N 1.285 121.287 120.400 -0.664 0.000 2.549 76 D HA 0.334 4.975 4.640 0.003 0.000 0.270 76 D C 1.044 177.234 176.300 -0.184 0.000 1.181 76 D CA -0.684 53.066 54.000 -0.416 0.000 1.070 76 D CB 0.696 41.188 40.800 -0.512 0.000 1.154 76 D HN 0.308 nan 8.370 nan 0.000 0.602 77 V N -0.121 119.734 119.914 -0.098 0.000 2.427 77 V HA -0.196 3.925 4.120 0.003 0.000 0.248 77 V C 2.687 178.735 176.094 -0.077 0.000 1.051 77 V CA 2.105 64.374 62.300 -0.051 0.000 1.048 77 V CB -0.902 30.906 31.823 -0.024 0.000 0.666 77 V HN 0.560 nan 8.190 nan 0.000 0.456 78 R N 0.504 120.937 120.500 -0.112 0.000 2.091 78 R HA -0.209 4.133 4.340 0.003 0.000 0.238 78 R C 2.256 178.476 176.300 -0.134 0.000 1.136 78 R CA 1.929 57.957 56.100 -0.119 0.000 0.959 78 R CB -0.477 29.741 30.300 -0.137 0.000 0.856 78 R HN 0.593 nan 8.270 nan 0.000 0.437 79 Q N -0.376 119.318 119.800 -0.177 0.000 2.167 79 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 79 Q C 2.156 178.101 176.000 -0.091 0.000 0.970 79 Q CA 1.529 57.227 55.803 -0.174 0.000 0.855 79 Q CB -0.059 28.534 28.738 -0.242 0.000 0.911 79 Q HN 0.371 nan 8.270 nan 0.000 0.438 80 L N 0.121 121.309 121.223 -0.059 0.000 2.056 80 L HA -0.220 4.122 4.340 0.003 0.000 0.207 80 L C 2.548 179.408 176.870 -0.017 0.000 1.078 80 L CA 0.946 55.781 54.840 -0.008 0.000 0.749 80 L CB -0.268 41.801 42.059 0.017 0.000 0.901 80 L HN 0.219 nan 8.230 nan 0.000 0.433 81 Q N -0.129 119.650 119.800 -0.035 0.000 2.096 81 Q HA -0.181 4.161 4.340 0.003 0.000 0.204 81 Q C 2.089 178.060 176.000 -0.048 0.000 0.982 81 Q CA 2.432 58.213 55.803 -0.037 0.000 0.850 81 Q CB -0.440 28.272 28.738 -0.044 0.000 0.901 81 Q HN 0.352 nan 8.270 nan 0.000 0.422 82 T N 0.918 115.431 114.554 -0.069 0.000 2.746 82 T HA -0.128 4.223 4.350 0.003 0.000 0.267 82 T C 1.598 176.253 174.700 -0.075 0.000 1.039 82 T CA 1.137 63.187 62.100 -0.084 0.000 1.142 82 T CB -0.408 68.394 68.868 -0.111 0.000 0.866 82 T HN 0.268 nan 8.240 nan 0.000 0.444 83 L N 1.701 122.891 121.223 -0.055 0.000 2.012 83 L HA -0.067 4.275 4.340 0.003 0.000 0.210 83 L C 2.323 179.170 176.870 -0.038 0.000 1.073 83 L CA 1.961 56.775 54.840 -0.044 0.000 0.748 83 L CB -0.647 41.420 42.059 0.014 0.000 0.891 83 L HN 0.116 nan 8.230 nan 0.000 0.431 84 K N -0.751 119.642 120.400 -0.012 0.000 2.009 84 K HA -0.222 4.100 4.320 0.003 0.000 0.210 84 K C 1.789 178.384 176.600 -0.009 0.000 1.049 84 K CA 1.986 58.278 56.287 0.008 0.000 0.929 84 K CB -0.259 32.247 32.500 0.010 0.000 0.714 84 K HN 0.413 nan 8.250 nan 0.000 0.440 85 D N 0.600 120.982 120.400 -0.031 0.000 2.123 85 D HA -0.156 4.485 4.640 0.003 0.000 0.196 85 D C 1.541 177.811 176.300 -0.049 0.000 0.992 85 D CA 0.959 54.935 54.000 -0.041 0.000 0.833 85 D CB -0.396 40.372 40.800 -0.053 0.000 0.954 85 D HN 0.265 nan 8.370 nan 0.000 0.455 86 N N 0.176 118.832 118.700 -0.074 0.000 2.494 86 N HA -0.055 4.686 4.740 0.003 0.000 0.182 86 N C 1.226 176.680 175.510 -0.094 0.000 1.076 86 N CA 0.078 53.068 53.050 -0.100 0.000 0.908 86 N CB 0.140 38.537 38.487 -0.151 0.000 0.967 86 N HN 0.111 nan 8.380 nan 0.000 0.449 87 L N 1.204 122.398 121.223 -0.048 0.000 2.591 87 L HA 0.127 4.469 4.340 0.003 0.000 0.228 87 L C 1.986 178.913 176.870 0.095 0.000 1.133 87 L CA 0.701 55.562 54.840 0.036 0.000 0.880 87 L CB -0.580 41.561 42.059 0.136 0.000 1.033 87 L HN 0.091 nan 8.230 nan 0.000 0.450 88 Q N -0.823 118.992 119.800 0.026 0.000 2.096 88 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 88 Q C 2.127 178.119 176.000 -0.012 0.000 0.982 88 Q CA 1.437 57.236 55.803 -0.008 0.000 0.850 88 Q CB -0.059 28.663 28.738 -0.027 0.000 0.901 88 Q HN 0.472 nan 8.270 nan 0.000 0.422 89 L N -0.124 121.125 121.223 0.043 0.000 2.095 89 L HA -0.081 4.261 4.340 0.003 0.000 0.204 89 L C -0.733 176.256 176.870 0.199 0.000 1.080 89 L CA 0.703 55.597 54.840 0.091 0.000 0.759 89 L CB -1.329 40.843 42.059 0.190 0.000 0.914 89 L HN 0.130 nan 8.230 nan 0.000 0.439 90 P HA -0.209 nan 4.420 nan 0.000 0.216 90 P C 1.758 179.233 177.300 0.292 0.000 1.153 90 P CA 1.181 64.525 63.100 0.407 0.000 0.858 90 P CB 0.072 32.054 31.700 0.469 0.000 0.789 91 L N -0.152 121.132 121.223 0.101 0.000 2.046 91 L HA -0.183 4.159 4.340 0.003 0.000 0.208 91 L C 2.478 179.212 176.870 -0.225 0.000 1.077 91 L CA 1.884 56.568 54.840 -0.261 0.000 0.747 91 L CB -1.736 40.142 42.059 -0.300 0.000 0.896 91 L HN -0.094 nan 8.230 nan 0.000 0.432 92 Q N -0.963 118.682 119.800 -0.258 0.000 2.133 92 Q HA -0.247 4.095 4.340 0.003 0.000 0.208 92 Q C 1.827 177.470 176.000 -0.594 0.000 0.991 92 Q CA 2.410 57.901 55.803 -0.520 0.000 0.867 92 Q CB -0.292 27.956 28.738 -0.817 0.000 0.911 92 Q HN 0.567 nan 8.270 nan 0.000 0.417 93 F N -2.121 117.842 119.950 0.021 0.000 2.678 93 F HA 0.235 4.764 4.527 0.003 0.000 0.291 93 F C 1.215 177.029 175.800 0.023 0.000 1.123 93 F CA -0.020 57.994 58.000 0.023 0.000 1.395 93 F CB 0.559 39.586 39.000 0.046 0.000 1.121 93 F HN -0.041 nan 8.300 nan 0.000 0.592 94 L N -0.701 120.628 121.223 0.177 0.000 2.766 94 L HA 0.128 4.469 4.340 0.003 0.000 0.242 94 L C 2.245 179.141 176.870 0.044 0.000 1.136 94 L CA 0.313 55.256 54.840 0.171 0.000 0.933 94 L CB -0.157 42.117 42.059 0.358 0.000 1.241 94 L HN 0.088 nan 8.230 nan 0.000 0.522 95 S N 0.424 116.054 115.700 -0.115 0.000 2.400 95 S HA -0.188 4.284 4.470 0.003 0.000 0.232 95 S C 1.966 176.509 174.600 -0.096 0.000 1.025 95 S CA 0.872 58.935 58.200 -0.228 0.000 0.993 95 S CB -0.248 62.794 63.200 -0.263 0.000 0.808 95 S HN 0.433 nan 8.310 nan 0.000 0.478 96 R N -0.335 120.139 120.500 -0.043 0.000 2.235 96 R HA 0.127 4.468 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 0.682 56.770 56.100 -0.020 0.000 0.997 96 R CB -0.422 29.869 30.300 -0.015 0.000 0.884 96 R HN 0.471 nan 8.270 nan 0.000 0.462 97 c N 1.635 120.257 118.600 0.037 0.000 2.317 97 c HA 0.396 4.968 4.570 0.003 0.000 0.306 97 c C -1.700 172.459 174.090 0.115 0.000 1.087 97 c CA -2.508 53.857 56.329 0.060 0.000 1.529 97 c CB 0.693 43.237 42.510 0.057 0.000 1.880 97 c HN 0.166 nan 8.230 nan 0.000 0.417 98 P HA -0.101 nan 4.420 nan 0.000 0.216 98 P C 1.743 179.167 177.300 0.206 0.000 1.150 98 P CA 1.469 64.663 63.100 0.157 0.000 0.837 98 P CB 0.223 31.972 31.700 0.080 0.000 0.786 99 S N -1.007 114.769 115.700 0.128 0.000 2.368 99 S HA -0.198 4.273 4.470 0.003 0.000 0.225 99 S C 2.122 176.844 174.600 0.202 0.000 1.030 99 S CA 1.374 59.656 58.200 0.137 0.000 0.999 99 S CB -1.519 61.717 63.200 0.061 0.000 0.844 99 S HN 0.329 nan 8.310 nan 0.000 0.459 100 c N 1.162 119.870 118.600 0.180 0.000 2.413 100 c HA -0.097 4.475 4.570 0.003 0.000 0.277 100 c C 2.262 176.527 174.090 0.293 0.000 1.228 100 c CA 0.796 57.246 56.329 0.201 0.000 1.731 100 c CB -1.555 41.055 42.510 0.168 0.000 2.042 100 c HN 0.560 nan 8.230 nan 0.000 0.468 101 F N 0.113 120.172 119.950 0.182 0.000 2.234 101 F HA -0.025 4.504 4.527 0.003 0.000 0.299 101 F C 2.100 178.033 175.800 0.222 0.000 1.087 101 F CA 1.900 60.020 58.000 0.200 0.000 1.340 101 F CB -0.981 38.116 39.000 0.160 0.000 1.031 101 F HN 0.476 nan 8.300 nan 0.000 0.500 102 Y N 1.552 121.912 120.300 0.100 0.000 2.128 102 Y HA -0.300 4.251 4.550 0.003 0.000 0.284 102 Y C 2.298 178.190 175.900 -0.013 0.000 1.154 102 Y CA 2.337 60.448 58.100 0.019 0.000 1.149 102 Y CB -0.874 37.628 38.460 0.070 0.000 0.976 102 Y HN 0.043 nan 8.280 nan 0.000 0.505 103 N N 0.287 118.988 118.700 0.001 0.000 2.188 103 N HA -0.167 4.575 4.740 0.003 0.000 0.184 103 N C 1.867 177.377 175.510 0.000 0.000 1.018 103 N CA 1.381 54.383 53.050 -0.080 0.000 0.858 103 N CB -0.650 37.752 38.487 -0.142 0.000 0.989 103 N HN 0.397 nan 8.380 nan 0.000 0.426 104 L N 1.490 122.699 121.223 -0.023 0.000 2.017 104 L HA -0.002 4.340 4.340 0.003 0.000 0.208 104 L C 2.142 179.023 176.870 0.018 0.000 1.073 104 L CA 1.179 56.022 54.840 0.004 0.000 0.745 104 L CB -0.741 41.348 42.059 0.050 0.000 0.894 104 L HN 0.104 nan 8.230 nan 0.000 0.432 105 L N -0.428 120.648 121.223 -0.246 0.000 2.042 105 L HA -0.268 4.073 4.340 0.003 0.000 0.210 105 L C 2.209 179.050 176.870 -0.048 0.000 1.076 105 L CA 1.406 56.129 54.840 -0.195 0.000 0.749 105 L CB -0.503 41.350 42.059 -0.345 0.000 0.893 105 L HN 0.433 nan 8.230 nan 0.000 0.432 106 N N -0.254 118.360 118.700 -0.143 0.000 2.188 106 N HA -0.184 4.557 4.740 0.003 0.000 0.184 106 N C 1.664 177.143 175.510 -0.051 0.000 1.018 106 N CA 0.925 53.894 53.050 -0.135 0.000 0.858 106 N CB -0.380 37.980 38.487 -0.211 0.000 0.989 106 N HN 0.183 nan 8.380 nan 0.000 0.426 107 L N 0.031 121.255 121.223 0.002 0.000 2.012 107 L HA -0.093 4.248 4.340 0.003 0.000 0.210 107 L C 1.712 178.545 176.870 -0.061 0.000 1.073 107 L CA 1.631 56.386 54.840 -0.142 0.000 0.748 107 L CB -0.637 41.325 42.059 -0.162 0.000 0.891 107 L HN -0.025 nan 8.230 nan 0.000 0.431 108 F N -1.350 118.684 119.950 0.140 0.000 2.206 108 F HA -0.139 4.389 4.527 0.003 0.000 0.298 108 F C 2.618 178.512 175.800 0.156 0.000 1.090 108 F CA 1.268 59.369 58.000 0.168 0.000 1.323 108 F CB -1.211 37.857 39.000 0.114 0.000 1.028 108 F HN 0.163 nan 8.300 nan 0.000 0.492 109 c N -0.034 118.728 118.600 0.270 0.000 2.429 109 c HA -0.151 4.421 4.570 0.003 0.000 0.277 109 c C 2.790 177.135 174.090 0.424 0.000 1.262 109 c CA 0.890 57.393 56.329 0.290 0.000 1.733 109 c CB -0.732 41.844 42.510 0.111 0.000 2.010 109 c HN 0.397 nan 8.230 nan 0.000 0.483 110 E N 0.492 120.872 120.200 0.301 0.000 2.077 110 E HA -0.176 4.175 4.350 0.003 0.000 0.193 110 E C 2.028 178.828 176.600 0.334 0.000 0.989 110 E CA 0.929 57.553 56.400 0.374 0.000 0.800 110 E CB -0.669 29.080 29.700 0.082 0.000 0.746 110 E HN 0.595 nan 8.360 nan 0.000 0.452 111 L N 1.113 122.425 121.223 0.149 0.000 2.012 111 L HA -0.146 4.196 4.340 0.003 0.000 0.210 111 L C 2.139 179.122 176.870 0.188 0.000 1.073 111 L CA 2.039 56.833 54.840 -0.076 0.000 0.748 111 L CB -0.882 41.077 42.059 -0.167 0.000 0.891 111 L HN 0.009 nan 8.230 nan 0.000 0.431 112 T N -1.889 112.882 114.554 0.363 0.000 2.851 112 T HA -0.102 4.250 4.350 0.003 0.000 0.262 112 T C 1.627 176.583 174.700 0.428 0.000 1.043 112 T CA 1.585 63.980 62.100 0.491 0.000 1.140 112 T CB -0.324 68.742 68.868 0.330 0.000 0.872 112 T HN 0.489 nan 8.240 nan 0.000 0.446 113 c N 0.655 119.417 118.600 0.271 0.000 3.757 113 c HA 0.435 5.007 4.570 0.003 0.000 0.358 113 c C 1.247 175.226 174.090 -0.185 0.000 1.484 113 c CA -1.128 55.253 56.329 0.088 0.000 1.862 113 c CB -0.286 42.293 42.510 0.114 0.000 2.654 113 c HN 0.479 nan 8.230 nan 0.000 0.699 114 S N 3.181 118.828 115.700 -0.088 0.000 2.546 114 S HA 0.062 4.534 4.470 0.003 0.000 0.290 114 S C -0.985 173.490 174.600 -0.208 0.000 1.290 114 S CA -0.361 57.721 58.200 -0.196 0.000 1.069 114 S CB 0.795 64.159 63.200 0.273 0.000 0.846 114 S HN 0.384 nan 8.310 nan 0.000 0.495 115 P HA -0.038 nan 4.420 nan 0.000 0.237 115 P C 0.221 177.458 177.300 -0.104 0.000 1.178 115 P CA 0.627 63.641 63.100 -0.143 0.000 0.766 115 P CB -0.133 31.487 31.700 -0.134 0.000 0.876 116 R N -0.582 119.868 120.500 -0.084 0.000 2.700 116 R HA 0.303 4.645 4.340 0.003 0.000 0.377 116 R C 1.205 177.278 176.300 -0.378 0.000 1.130 116 R CA -0.388 55.641 56.100 -0.119 0.000 1.055 116 R CB -0.495 29.811 30.300 0.011 0.000 1.387 116 R HN 0.076 nan 8.270 nan 0.000 0.580 117 Q N 1.350 120.837 119.800 -0.523 0.000 2.133 117 Q HA -0.206 4.136 4.340 0.003 0.000 0.208 117 Q C 1.789 177.247 176.000 -0.904 0.000 0.991 117 Q CA 2.635 57.860 55.803 -0.964 0.000 0.867 117 Q CB -0.067 28.282 28.738 -0.648 0.000 0.911 117 Q HN 0.574 nan 8.270 nan 0.000 0.417 118 S N -0.031 115.359 115.700 -0.517 0.000 2.474 118 S HA -0.156 4.316 4.470 0.003 0.000 0.235 118 S C 1.665 176.073 174.600 -0.320 0.000 0.997 118 S CA 0.792 58.768 58.200 -0.373 0.000 0.949 118 S CB -0.082 62.962 63.200 -0.260 0.000 0.766 118 S HN 0.351 nan 8.310 nan 0.000 0.517 119 Q N 0.134 119.733 119.800 -0.335 0.000 2.172 119 Q HA 0.052 4.394 4.340 0.003 0.000 0.200 119 Q C 1.153 177.111 176.000 -0.071 0.000 0.964 119 Q CA 1.338 57.050 55.803 -0.152 0.000 0.855 119 Q CB -0.122 28.611 28.738 -0.009 0.000 0.918 119 Q HN 0.975 nan 8.270 nan 0.000 0.444 120 F N -2.618 117.301 119.950 -0.052 0.000 2.781 120 F HA 0.417 4.946 4.527 0.002 0.000 0.322 120 F C -0.211 175.675 175.800 0.143 0.000 1.108 120 F CA -0.568 57.469 58.000 0.062 0.000 1.179 120 F CB 0.235 39.317 39.000 0.137 0.000 1.072 120 F HN -0.273 nan 8.300 nan 0.000 0.545 121 L N 2.143 123.265 121.223 -0.169 0.000 2.362 121 L HA 0.577 4.918 4.340 0.003 0.000 0.271 121 L C -0.895 175.907 176.870 -0.112 0.000 1.002 121 L CA -0.766 53.986 54.840 -0.146 0.000 0.818 121 L CB 2.327 44.088 42.059 -0.498 0.000 1.298 121 L HN 0.180 nan 8.230 nan 0.000 0.420 122 Q N 2.265 122.055 119.800 -0.016 0.000 2.275 122 Q HA 0.396 4.737 4.340 0.003 0.000 0.266 122 Q C -1.592 174.379 176.000 -0.049 0.000 1.002 122 Q CA -0.596 55.197 55.803 -0.016 0.000 0.761 122 Q CB 2.548 31.354 28.738 0.114 0.000 1.255 122 Q HN 0.472 nan 8.270 nan 0.000 0.446 123 V N 3.705 123.566 119.914 -0.089 0.000 2.585 123 V HA 0.069 4.191 4.120 0.003 0.000 0.296 123 V C 1.256 177.327 176.094 -0.039 0.000 1.035 123 V CA 1.140 63.397 62.300 -0.072 0.000 1.084 123 V CB 0.956 32.732 31.823 -0.078 0.000 0.953 123 V HN 1.019 nan 8.190 nan 0.000 0.483 124 T N 0.583 115.122 114.554 -0.024 0.000 2.959 124 T HA 0.595 4.946 4.350 0.003 0.000 0.254 124 T C 0.298 174.988 174.700 -0.016 0.000 1.003 124 T CA 0.468 62.561 62.100 -0.011 0.000 0.950 124 T CB 0.593 69.464 68.868 0.005 0.000 1.090 124 T HN 1.035 nan 8.240 nan 0.000 0.503 125 A N 1.352 124.155 122.820 -0.028 0.000 2.547 125 A HA 0.748 5.069 4.320 0.003 0.000 0.297 125 A C -0.332 177.203 177.584 -0.082 0.000 1.056 125 A CA -0.558 51.454 52.037 -0.041 0.000 0.688 125 A CB 1.505 20.490 19.000 -0.024 0.000 1.282 125 A HN 0.590 nan 8.150 nan 0.000 0.400 126 T N -0.998 113.503 114.554 -0.089 0.000 2.883 126 T HA 0.865 5.216 4.350 0.003 0.000 0.296 126 T C -0.840 173.788 174.700 -0.121 0.000 1.117 126 T CA -0.328 61.699 62.100 -0.122 0.000 1.006 126 T CB 1.923 70.743 68.868 -0.079 0.000 1.191 126 T HN 1.259 nan 8.240 nan 0.000 0.508 127 E N 0.288 120.402 120.200 -0.142 0.000 2.413 127 E HA 0.495 4.847 4.350 0.003 0.000 0.277 127 E C -1.839 174.737 176.600 -0.041 0.000 0.958 127 E CA -0.951 55.396 56.400 -0.087 0.000 0.779 127 E CB 1.221 30.864 29.700 -0.096 0.000 1.278 127 E HN 0.473 nan 8.360 nan 0.000 0.456 128 D N 0.826 121.222 120.400 -0.007 0.000 2.372 128 D HA 0.135 4.776 4.640 0.003 0.000 0.243 128 D C -1.333 175.015 176.300 0.080 0.000 1.121 128 D CA 0.418 54.435 54.000 0.027 0.000 0.898 128 D CB 0.341 41.146 40.800 0.007 0.000 1.202 128 D HN 0.336 nan 8.370 nan 0.000 0.428 129 Y N 1.810 122.101 120.300 -0.015 0.000 2.364 129 Y HA 0.444 4.995 4.550 0.003 0.000 0.340 129 Y C -0.941 174.962 175.900 0.004 0.000 0.975 129 Y CA -1.097 57.004 58.100 0.002 0.000 1.089 129 Y CB 1.118 39.583 38.460 0.007 0.000 1.192 129 Y HN 0.199 nan 8.280 nan 0.000 0.454 130 V N 3.775 123.262 119.914 -0.711 0.000 2.357 130 V HA 0.338 4.460 4.120 0.003 0.000 0.284 130 V C -0.232 175.382 176.094 -0.800 0.000 1.018 130 V CA -0.956 61.020 62.300 -0.540 0.000 0.841 130 V CB 1.396 33.061 31.823 -0.263 0.000 0.991 130 V HN 0.866 nan 8.190 nan 0.000 0.437 131 D N 7.766 127.880 120.400 -0.476 0.000 2.451 131 D HA 0.109 4.750 4.640 0.003 0.000 0.254 131 D C -1.243 174.962 176.300 -0.158 0.000 1.204 131 D CA -1.032 52.843 54.000 -0.208 0.000 0.896 131 D CB 2.105 42.911 40.800 0.010 0.000 1.136 131 D HN 0.482 nan 8.370 nan 0.000 0.499 132 P HA -0.142 nan 4.420 nan 0.000 0.220 132 P C 1.382 178.657 177.300 -0.042 0.000 1.148 132 P CA 0.422 63.475 63.100 -0.078 0.000 0.803 132 P CB 0.445 32.118 31.700 -0.045 0.000 0.782 133 V N 0.410 120.310 119.914 -0.022 0.000 2.492 133 V HA -0.052 4.070 4.120 0.003 0.000 0.241 133 V C 2.301 178.388 176.094 -0.013 0.000 1.041 133 V CA 2.570 64.863 62.300 -0.011 0.000 1.057 133 V CB -1.147 30.677 31.823 0.001 0.000 0.711 133 V HN 0.222 nan 8.190 nan 0.000 0.468 134 T N -3.397 111.151 114.554 -0.010 0.000 3.057 134 T HA 0.108 4.460 4.350 0.003 0.000 0.254 134 T C 1.004 175.693 174.700 -0.019 0.000 1.094 134 T CA 0.779 62.874 62.100 -0.008 0.000 1.088 134 T CB -0.748 68.122 68.868 0.004 0.000 0.934 134 T HN 0.687 nan 8.240 nan 0.000 0.497 135 N N 1.203 119.881 118.700 -0.037 0.000 2.708 135 N HA -0.150 4.592 4.740 0.003 0.000 0.251 135 N C -0.878 174.606 175.510 -0.043 0.000 1.123 135 N CA 0.161 53.178 53.050 -0.054 0.000 0.739 135 N CB -0.654 37.807 38.487 -0.043 0.000 1.113 135 N HN 0.508 nan 8.380 nan 0.000 0.561 136 Q N 0.753 120.539 119.800 -0.024 0.000 2.314 136 Q HA 0.155 4.497 4.340 0.003 0.000 0.258 136 Q C 0.252 176.250 176.000 -0.002 0.000 0.954 136 Q CA 0.654 56.455 55.803 -0.002 0.000 0.890 136 Q CB 0.823 29.574 28.738 0.021 0.000 1.210 136 Q HN 0.075 nan 8.270 nan 0.000 0.410 137 T N 3.461 118.019 114.554 0.007 0.000 2.856 137 T HA 0.378 4.730 4.350 0.003 0.000 0.292 137 T C 0.291 175.040 174.700 0.081 0.000 0.980 137 T CA -0.332 61.779 62.100 0.019 0.000 1.091 137 T CB 0.885 69.757 68.868 0.006 0.000 0.936 137 T HN 0.302 nan 8.240 nan 0.000 0.503 138 K N 1.008 121.504 120.400 0.159 0.000 2.208 138 K HA 0.715 5.036 4.320 0.003 0.000 0.241 138 K C -0.656 176.034 176.600 0.150 0.000 1.087 138 K CA -0.977 55.413 56.287 0.172 0.000 0.883 138 K CB 1.528 34.161 32.500 0.222 0.000 1.360 138 K HN 0.377 nan 8.250 nan 0.000 0.496 139 T N 1.319 115.933 114.554 0.099 0.000 2.879 139 T HA 0.320 4.671 4.350 0.003 0.000 0.290 139 T C -0.996 173.703 174.700 -0.001 0.000 0.993 139 T CA -0.910 61.217 62.100 0.046 0.000 0.975 139 T CB 0.708 69.588 68.868 0.021 0.000 0.981 139 T HN 0.344 nan 8.240 nan 0.000 0.439 140 N N 1.946 120.615 118.700 -0.051 0.000 2.497 140 N HA 0.223 4.965 4.740 0.003 0.000 0.271 140 N C -0.284 175.080 175.510 -0.244 0.000 1.142 140 N CA -0.269 52.678 53.050 -0.172 0.000 0.965 140 N CB 1.328 39.613 38.487 -0.338 0.000 1.077 140 N HN 0.313 nan 8.380 nan 0.000 0.462 141 V N 3.430 123.215 119.914 -0.215 0.000 2.387 141 V HA 0.039 4.161 4.120 0.003 0.000 0.260 141 V C 1.653 177.533 176.094 -0.357 0.000 1.054 141 V CA 0.030 62.212 62.300 -0.197 0.000 0.967 141 V CB 0.773 32.581 31.823 -0.025 0.000 1.036 141 V HN 0.679 nan 8.190 nan 0.000 0.481 142 K N 3.659 123.855 120.400 -0.340 0.000 2.137 142 K HA 0.123 4.445 4.320 0.003 0.000 0.202 142 K C 0.702 177.314 176.600 0.020 0.000 1.052 142 K CA 0.782 56.872 56.287 -0.328 0.000 0.961 142 K CB 0.482 32.799 32.500 -0.305 0.000 0.741 142 K HN 0.763 nan 8.250 nan 0.000 0.452 143 E N 0.092 120.301 120.200 0.014 0.000 2.366 143 E HA 0.359 4.711 4.350 0.003 0.000 0.278 143 E C -1.718 174.918 176.600 0.060 0.000 0.923 143 E CA -0.834 55.635 56.400 0.114 0.000 0.761 143 E CB 1.463 31.223 29.700 0.100 0.000 1.231 143 E HN 0.188 nan 8.360 nan 0.000 0.443 144 L N 0.039 121.315 121.223 0.088 0.000 2.409 144 L HA 0.669 5.010 4.340 0.003 0.000 0.255 144 L C -1.323 175.549 176.870 0.004 0.000 1.027 144 L CA -1.042 53.804 54.840 0.010 0.000 0.834 144 L CB 2.009 44.028 42.059 -0.068 0.000 1.426 144 L HN 0.537 nan 8.230 nan 0.000 0.411 145 Q N 1.079 120.869 119.800 -0.017 0.000 2.293 145 Q HA 0.415 4.756 4.340 0.003 0.000 0.261 145 Q C -1.972 174.012 176.000 -0.027 0.000 0.960 145 Q CA -0.600 55.166 55.803 -0.062 0.000 0.882 145 Q CB 1.652 30.339 28.738 -0.084 0.000 1.275 145 Q HN 0.589 nan 8.270 nan 0.000 0.445 146 Y N 4.243 124.387 120.300 -0.260 0.000 2.328 146 Y HA 0.329 4.881 4.550 0.003 0.000 0.333 146 Y C -1.793 173.936 175.900 -0.285 0.000 0.958 146 Y CA -1.658 56.352 58.100 -0.150 0.000 1.167 146 Y CB 0.479 38.831 38.460 -0.180 0.000 1.151 146 Y HN 0.632 nan 8.280 nan 0.000 0.470 147 Y N 5.308 125.761 120.300 0.257 0.000 2.539 147 Y HA 0.406 4.958 4.550 0.003 0.000 0.352 147 Y C 0.039 175.844 175.900 -0.160 0.000 1.004 147 Y CA -0.322 57.788 58.100 0.017 0.000 1.278 147 Y CB 0.546 39.064 38.460 0.096 0.000 1.136 147 Y HN 0.244 nan 8.280 nan 0.000 0.528 148 V N 3.222 122.921 119.914 -0.359 0.000 2.435 148 V HA 0.491 4.613 4.120 0.003 0.000 0.290 148 V C 0.697 176.716 176.094 -0.125 0.000 1.030 148 V CA -1.195 60.833 62.300 -0.453 0.000 0.881 148 V CB 1.595 33.046 31.823 -0.619 0.000 0.983 148 V HN 0.932 nan 8.190 nan 0.000 0.445 149 G N 2.127 110.879 108.800 -0.080 0.000 2.353 149 G HA2 0.092 4.054 3.960 0.003 0.000 0.239 149 G HA3 0.092 4.054 3.960 0.003 0.000 0.239 149 G C 0.603 175.588 174.900 0.142 0.000 1.295 149 G CA 0.084 45.201 45.100 0.029 0.000 0.884 149 G HN 0.857 nan 8.290 nan 0.000 0.537 150 Q N 1.805 121.661 119.800 0.093 0.000 2.084 150 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 150 Q C 2.454 178.483 176.000 0.050 0.000 0.978 150 Q CA 1.816 57.678 55.803 0.099 0.000 0.844 150 Q CB -0.133 28.628 28.738 0.037 0.000 0.898 150 Q HN 0.584 nan 8.270 nan 0.000 0.426 151 S N 0.295 116.007 115.700 0.020 0.000 2.368 151 S HA -0.120 4.352 4.470 0.003 0.000 0.224 151 S C 1.401 176.018 174.600 0.027 0.000 1.029 151 S CA 1.034 59.239 58.200 0.008 0.000 0.988 151 S CB -0.442 62.752 63.200 -0.010 0.000 0.838 151 S HN 0.472 nan 8.310 nan 0.000 0.462 152 F N 2.563 122.490 119.950 -0.038 0.000 2.095 152 F HA -0.201 4.327 4.527 0.002 0.000 0.298 152 F C 2.328 178.115 175.800 -0.022 0.000 1.104 152 F CA 1.317 59.293 58.000 -0.040 0.000 1.232 152 F CB -0.688 38.263 39.000 -0.081 0.000 0.987 152 F HN 0.186 nan 8.300 nan 0.000 0.475 153 A N 0.061 122.994 122.820 0.189 0.000 1.898 153 A HA -0.217 4.105 4.320 0.003 0.000 0.216 153 A C 2.006 179.582 177.584 -0.012 0.000 1.181 153 A CA 2.000 54.098 52.037 0.101 0.000 0.620 153 A CB -1.190 17.862 19.000 0.086 0.000 0.819 153 A HN 0.624 nan 8.150 nan 0.000 0.442 154 N N -0.052 118.630 118.700 -0.029 0.000 2.188 154 N HA -0.056 4.686 4.740 0.003 0.000 0.184 154 N C 1.926 177.449 175.510 0.022 0.000 1.018 154 N CA 0.945 53.992 53.050 -0.005 0.000 0.858 154 N CB -0.211 38.261 38.487 -0.024 0.000 0.989 154 N HN 0.502 nan 8.380 nan 0.000 0.426 155 A N 1.217 123.991 122.820 -0.077 0.000 1.929 155 A HA -0.104 4.218 4.320 0.003 0.000 0.216 155 A C 2.128 179.637 177.584 -0.125 0.000 1.176 155 A CA 0.882 52.853 52.037 -0.111 0.000 0.628 155 A CB -0.486 18.402 19.000 -0.186 0.000 0.816 155 A HN 0.264 nan 8.150 nan 0.000 0.444 156 M N -1.880 117.580 119.600 -0.233 0.000 2.108 156 M HA -0.182 4.299 4.480 0.003 0.000 0.261 156 M C 2.134 178.551 176.300 0.196 0.000 1.066 156 M CA 2.231 57.462 55.300 -0.115 0.000 1.107 156 M CB -0.301 32.167 32.600 -0.220 0.000 1.356 156 M HN 0.567 nan 8.290 nan 0.000 0.406 157 Y N 1.057 121.438 120.300 0.135 0.000 2.163 157 Y HA -0.261 4.291 4.550 0.003 0.000 0.288 157 Y C 2.302 178.231 175.900 0.048 0.000 1.136 157 Y CA 2.301 60.516 58.100 0.191 0.000 1.147 157 Y CB -0.673 37.865 38.460 0.129 0.000 0.987 157 Y HN 0.435 nan 8.280 nan 0.000 0.509 158 N N 0.587 119.350 118.700 0.105 0.000 2.094 158 N HA -0.240 4.502 4.740 0.003 0.000 0.191 158 N C 1.854 177.316 175.510 -0.080 0.000 1.023 158 N CA 1.587 54.632 53.050 -0.008 0.000 0.857 158 N CB -0.305 38.203 38.487 0.035 0.000 1.013 158 N HN 0.497 nan 8.380 nan 0.000 0.426 159 A N -0.096 122.702 122.820 -0.038 0.000 2.067 159 A HA -0.049 4.273 4.320 0.003 0.000 0.219 159 A C 2.350 179.910 177.584 -0.041 0.000 1.158 159 A CA 1.014 53.038 52.037 -0.022 0.000 0.661 159 A CB -0.411 18.600 19.000 0.018 0.000 0.801 159 A HN 0.607 nan 8.150 nan 0.000 0.452 160 c N -1.071 117.471 118.600 -0.097 0.000 3.065 160 c HA 0.148 4.719 4.570 0.003 0.000 0.285 160 c C 2.485 176.378 174.090 -0.329 0.000 1.257 160 c CA 0.218 56.460 56.329 -0.146 0.000 1.691 160 c CB -0.778 41.675 42.510 -0.094 0.000 2.089 160 c HN 0.814 nan 8.230 nan 0.000 0.630 161 R N 0.935 121.151 120.500 -0.474 0.000 2.235 161 R HA -0.027 4.315 4.340 0.003 0.000 0.213 161 R C 0.398 176.507 176.300 -0.318 0.000 1.059 161 R CA 1.572 57.317 56.100 -0.593 0.000 0.997 161 R CB -0.380 29.428 30.300 -0.820 0.000 0.884 161 R HN 0.311 nan 8.270 nan 0.000 0.462 162 D N 0.783 121.057 120.400 -0.210 0.000 2.369 162 D HA 0.114 4.756 4.640 0.003 0.000 0.211 162 D C -0.152 176.084 176.300 -0.106 0.000 1.077 162 D CA -0.032 53.888 54.000 -0.134 0.000 0.842 162 D CB 0.658 41.403 40.800 -0.093 0.000 0.947 162 D HN -0.052 nan 8.370 nan 0.000 0.509 163 V N 1.931 121.776 119.914 -0.116 0.000 2.540 163 V HA -0.045 4.076 4.120 0.003 0.000 0.297 163 V C 0.861 176.918 176.094 -0.062 0.000 1.024 163 V CA 0.204 62.465 62.300 -0.066 0.000 1.105 163 V CB 0.570 32.370 31.823 -0.039 0.000 0.938 163 V HN -0.003 nan 8.190 nan 0.000 0.482 164 E N 2.892 123.072 120.200 -0.034 0.000 2.301 164 E HA 0.543 4.895 4.350 0.003 0.000 0.275 164 E C 0.174 176.780 176.600 0.010 0.000 1.030 164 E CA -0.535 55.850 56.400 -0.025 0.000 0.852 164 E CB 1.309 30.997 29.700 -0.019 0.000 1.060 164 E HN 0.855 nan 8.360 nan 0.000 0.401 165 A N 4.717 127.548 122.820 0.019 0.000 2.546 165 A HA 0.154 4.476 4.320 0.003 0.000 0.243 165 A C -2.177 175.448 177.584 0.068 0.000 1.063 165 A CA -1.044 51.048 52.037 0.091 0.000 0.757 165 A CB -0.398 18.652 19.000 0.084 0.000 0.991 165 A HN 0.328 nan 8.150 nan 0.000 0.503 166 P HA -0.013 nan 4.420 nan 0.000 0.263 166 P C 0.640 177.955 177.300 0.024 0.000 1.175 166 P CA 1.588 64.706 63.100 0.030 0.000 0.761 166 P CB 0.360 32.066 31.700 0.009 0.000 0.794 167 S N 0.371 116.077 115.700 0.009 0.000 3.486 167 S HA -0.185 4.287 4.470 0.003 0.000 0.371 167 S C 0.096 174.702 174.600 0.009 0.000 1.001 167 S CA 1.047 59.251 58.200 0.005 0.000 1.164 167 S CB -2.383 60.818 63.200 0.002 0.000 0.911 167 S HN 0.439 nan 8.310 nan 0.000 0.472 168 S N 0.528 116.233 115.700 0.008 0.000 2.720 168 S HA 0.714 5.186 4.470 0.003 0.000 0.287 168 S C 0.022 174.617 174.600 -0.007 0.000 1.168 168 S CA -0.978 57.224 58.200 0.003 0.000 0.832 168 S CB 1.203 64.409 63.200 0.009 0.000 1.166 168 S HN 0.420 nan 8.310 nan 0.000 0.493 169 N N 1.232 119.924 118.700 -0.014 0.000 2.351 169 N HA 0.267 5.009 4.740 0.003 0.000 0.254 169 N C -1.293 174.198 175.510 -0.031 0.000 1.241 169 N CA -0.101 52.936 53.050 -0.022 0.000 0.883 169 N CB 0.513 38.989 38.487 -0.020 0.000 1.202 169 N HN 0.485 nan 8.380 nan 0.000 0.512 170 D N 0.591 120.970 120.400 -0.035 0.000 2.340 170 D HA 0.267 4.908 4.640 0.003 0.000 0.243 170 D C -0.307 175.953 176.300 -0.067 0.000 0.988 170 D CA -0.266 53.703 54.000 -0.053 0.000 0.959 170 D CB 1.835 42.600 40.800 -0.057 0.000 1.226 170 D HN -0.283 nan 8.370 nan 0.000 0.509 171 K N 0.837 121.180 120.400 -0.094 0.000 2.205 171 K HA 0.345 4.666 4.320 0.003 0.000 0.279 171 K C 0.513 177.021 176.600 -0.153 0.000 1.027 171 K CA -0.319 55.894 56.287 -0.122 0.000 0.932 171 K CB 1.437 33.849 32.500 -0.147 0.000 1.032 171 K HN 0.440 nan 8.250 nan 0.000 0.466 172 A N 3.895 126.633 122.820 -0.136 0.000 1.940 172 A HA -0.159 4.163 4.320 0.003 0.000 0.219 172 A C 1.956 179.381 177.584 -0.265 0.000 1.176 172 A CA 1.411 53.366 52.037 -0.136 0.000 0.631 172 A CB -0.519 18.471 19.000 -0.016 0.000 0.814 172 A HN 0.699 nan 8.150 nan 0.000 0.446 173 L N -0.702 120.316 121.223 -0.340 0.000 2.191 173 L HA -0.153 4.189 4.340 0.003 0.000 0.212 173 L C 2.637 179.275 176.870 -0.385 0.000 1.103 173 L CA 0.896 55.437 54.840 -0.498 0.000 0.769 173 L CB -0.823 40.841 42.059 -0.659 0.000 0.908 173 L HN 0.521 nan 8.230 nan 0.000 0.438 174 G N -0.112 108.509 108.800 -0.298 0.000 2.527 174 G HA2 -0.155 3.807 3.960 0.003 0.000 0.219 174 G HA3 -0.155 3.807 3.960 0.003 0.000 0.219 174 G C 1.453 176.177 174.900 -0.293 0.000 1.117 174 G CA 0.413 45.361 45.100 -0.253 0.000 0.759 174 G HN 0.350 nan 8.290 nan 0.000 0.556 175 L N -1.104 119.876 121.223 -0.405 0.000 2.638 175 L HA 0.395 4.737 4.340 0.003 0.000 0.232 175 L C 1.677 178.321 176.870 -0.376 0.000 1.099 175 L CA 0.076 54.590 54.840 -0.544 0.000 0.883 175 L CB 0.390 41.746 42.059 -1.172 0.000 1.136 175 L HN 0.084 nan 8.230 nan 0.000 0.492 176 L N -1.812 119.283 121.223 -0.214 0.000 2.808 176 L HA 0.139 4.480 4.340 0.003 0.000 0.246 176 L C 1.321 178.349 176.870 0.263 0.000 1.153 176 L CA -0.054 54.871 54.840 0.142 0.000 0.956 176 L CB 0.826 43.085 42.059 0.333 0.000 1.270 176 L HN 0.210 nan 8.230 nan 0.000 0.528 177 c N -0.167 118.351 118.600 -0.137 0.000 3.336 177 c HA 0.418 4.990 4.570 0.003 0.000 0.291 177 c C 1.805 175.358 174.090 -0.894 0.000 1.363 177 c CA 0.354 56.540 56.329 -0.238 0.000 1.737 177 c CB -0.674 41.716 42.510 -0.199 0.000 2.274 177 c HN 0.752 nan 8.230 nan 0.000 0.663 178 G N 2.418 110.563 108.800 -1.092 0.000 2.198 178 G HA2 -0.226 3.736 3.960 0.003 0.000 0.260 178 G HA3 -0.226 3.736 3.960 0.003 0.000 0.260 178 G C -0.146 174.503 174.900 -0.417 0.000 1.025 178 G CA 1.077 45.594 45.100 -0.971 0.000 0.769 178 G HN 0.859 nan 8.290 nan 0.000 0.507 179 K N -1.584 118.631 120.400 -0.309 0.000 2.685 179 K HA 0.439 4.761 4.320 0.003 0.000 0.290 179 K C -1.482 175.019 176.600 -0.164 0.000 1.018 179 K CA -1.154 55.024 56.287 -0.182 0.000 0.860 179 K CB 0.550 32.965 32.500 -0.142 0.000 1.498 179 K HN -0.104 nan 8.250 nan 0.000 0.390 180 D N 0.482 120.810 120.400 -0.120 0.000 2.378 180 D HA 0.127 4.769 4.640 0.003 0.000 0.238 180 D C 1.212 177.444 176.300 -0.114 0.000 1.180 180 D CA 0.458 54.391 54.000 -0.113 0.000 0.895 180 D CB 1.064 41.815 40.800 -0.082 0.000 1.192 180 D HN 0.675 nan 8.370 nan 0.000 0.438 181 A N 1.436 124.185 122.820 -0.118 0.000 1.972 181 A HA -0.209 4.113 4.320 0.003 0.000 0.219 181 A C 1.419 178.962 177.584 -0.069 0.000 1.169 181 A CA 1.764 53.731 52.037 -0.116 0.000 0.635 181 A CB -0.438 18.486 19.000 -0.128 0.000 0.810 181 A HN 0.638 nan 8.150 nan 0.000 0.446 182 D N -0.470 119.894 120.400 -0.059 0.000 2.371 182 D HA 0.192 4.834 4.640 0.003 0.000 0.221 182 D C 1.181 177.459 176.300 -0.037 0.000 0.986 182 D CA 1.063 55.039 54.000 -0.039 0.000 0.899 182 D CB -0.151 40.627 40.800 -0.038 0.000 0.902 182 D HN 0.369 nan 8.370 nan 0.000 0.530 183 A N -0.698 122.093 122.820 -0.048 0.000 2.259 183 A HA 0.204 4.525 4.320 0.003 0.000 0.213 183 A C 0.896 178.448 177.584 -0.053 0.000 1.209 183 A CA -0.266 51.742 52.037 -0.049 0.000 0.910 183 A CB -0.200 18.768 19.000 -0.053 0.000 0.946 183 A HN 0.359 nan 8.150 nan 0.000 0.497 184 c N 1.706 120.276 118.600 -0.048 0.000 2.629 184 c HA 0.523 5.095 4.570 0.003 0.000 0.410 184 c C 0.149 174.217 174.090 -0.036 0.000 1.339 184 c CA -0.027 56.283 56.329 -0.031 0.000 1.810 184 c CB -0.939 41.535 42.510 -0.059 0.000 2.549 184 c HN 0.652 nan 8.230 nan 0.000 0.589 185 Q N 3.454 123.168 119.800 -0.143 0.000 2.496 185 Q HA 0.503 4.845 4.340 0.003 0.000 0.286 185 Q C 0.803 176.525 176.000 -0.464 0.000 1.103 185 Q CA -0.386 55.133 55.803 -0.475 0.000 0.813 185 Q CB 1.759 30.300 28.738 -0.328 0.000 1.444 185 Q HN 0.747 nan 8.270 nan 0.000 0.443 186 A N 0.283 122.646 122.820 -0.760 0.000 1.892 186 A HA -0.245 4.076 4.320 0.003 0.000 0.218 186 A C 1.960 179.407 177.584 -0.228 0.000 1.188 186 A CA 2.830 54.676 52.037 -0.319 0.000 0.631 186 A CB -1.199 17.611 19.000 -0.318 0.000 0.822 186 A HN 0.883 nan 8.150 nan 0.000 0.447 187 T N -1.185 113.105 114.554 -0.441 0.000 2.978 187 T HA -0.105 4.247 4.350 0.003 0.000 0.262 187 T C 1.445 176.051 174.700 -0.157 0.000 1.063 187 T CA 1.222 62.926 62.100 -0.661 0.000 1.140 187 T CB -0.617 67.679 68.868 -0.954 0.000 0.886 187 T HN 0.681 nan 8.240 nan 0.000 0.470 188 N N 0.035 118.698 118.700 -0.062 0.000 2.409 188 N HA -0.071 4.671 4.740 0.003 0.000 0.179 188 N C 1.473 177.105 175.510 0.204 0.000 1.032 188 N CA 0.518 53.611 53.050 0.072 0.000 0.898 188 N CB -0.922 37.589 38.487 0.039 0.000 0.971 188 N HN 0.540 nan 8.380 nan 0.000 0.441 189 W N 1.540 122.830 121.300 -0.015 0.000 2.354 189 W HA 0.140 4.801 4.660 0.002 0.000 0.315 189 W C 1.758 178.307 176.519 0.049 0.000 1.206 189 W CA 0.929 58.307 57.345 0.056 0.000 1.290 189 W CB -0.643 28.865 29.460 0.080 0.000 1.152 189 W HN 0.053 nan 8.180 nan 0.000 0.489 190 I N 0.403 120.885 120.570 -0.146 0.000 2.252 190 I HA -0.267 3.905 4.170 0.003 0.000 0.245 190 I C 2.659 178.582 176.117 -0.323 0.000 1.102 190 I CA 1.802 62.802 61.300 -0.501 0.000 1.385 190 I CB -0.716 37.091 38.000 -0.322 0.000 1.064 190 I HN -0.016 nan 8.210 nan 0.000 0.414 191 E N 0.934 121.166 120.200 0.053 0.000 2.058 191 E HA -0.303 4.048 4.350 0.003 0.000 0.194 191 E C 2.178 178.887 176.600 0.180 0.000 0.997 191 E CA 1.827 58.327 56.400 0.167 0.000 0.801 191 E CB -0.358 29.471 29.700 0.216 0.000 0.746 191 E HN 0.539 nan 8.360 nan 0.000 0.450 192 Y N 0.682 121.038 120.300 0.093 0.000 2.145 192 Y HA -0.148 4.403 4.550 0.002 0.000 0.286 192 Y C 2.478 178.460 175.900 0.137 0.000 1.145 192 Y CA 2.097 60.274 58.100 0.128 0.000 1.148 192 Y CB -0.350 38.209 38.460 0.164 0.000 0.981 192 Y HN -0.011 nan 8.280 nan 0.000 0.507 193 M N -1.410 118.212 119.600 0.036 0.000 2.213 193 M HA -0.188 4.294 4.480 0.003 0.000 0.263 193 M C 1.008 177.397 176.300 0.149 0.000 1.062 193 M CA 1.207 56.512 55.300 0.008 0.000 1.105 193 M CB -0.276 32.323 32.600 -0.002 0.000 1.385 193 M HN 0.206 nan 8.290 nan 0.000 0.417 194 F N 0.055 120.023 119.950 0.029 0.000 2.797 194 F HA 0.150 4.679 4.527 0.002 0.000 0.302 194 F C 0.929 176.732 175.800 0.004 0.000 1.130 194 F CA -0.355 57.671 58.000 0.042 0.000 1.387 194 F CB -0.964 38.074 39.000 0.063 0.000 1.107 194 F HN 0.068 nan 8.300 nan 0.000 0.577 195 N N 1.123 119.888 118.700 0.107 0.000 2.437 195 N HA 0.062 4.804 4.740 0.003 0.000 0.259 195 N C 1.021 176.523 175.510 -0.013 0.000 0.983 195 N CA -0.090 52.989 53.050 0.048 0.000 0.937 195 N CB 1.275 39.773 38.487 0.020 0.000 1.122 195 N HN 0.083 nan 8.380 nan 0.000 0.499 196 K N 2.220 122.642 120.400 0.037 0.000 2.360 196 K HA -0.032 4.289 4.320 0.003 0.000 0.201 196 K C 0.437 177.003 176.600 -0.057 0.000 1.046 196 K CA 1.310 57.619 56.287 0.037 0.000 0.945 196 K CB 0.180 32.746 32.500 0.111 0.000 0.750 196 K HN 0.317 nan 8.250 nan 0.000 0.464 197 D N 1.433 121.801 120.400 -0.053 0.000 2.351 197 D HA -0.137 4.504 4.640 0.003 0.000 0.216 197 D C 0.879 177.152 176.300 -0.045 0.000 0.968 197 D CA 1.076 55.040 54.000 -0.060 0.000 0.899 197 D CB -0.310 40.489 40.800 -0.002 0.000 0.907 197 D HN 0.639 nan 8.370 nan 0.000 0.514 198 N N -0.084 118.559 118.700 -0.095 0.000 2.515 198 N HA -0.029 4.712 4.740 0.003 0.000 0.185 198 N C 1.466 176.988 175.510 0.020 0.000 1.109 198 N CA 1.115 54.102 53.050 -0.104 0.000 0.903 198 N CB -0.138 38.058 38.487 -0.484 0.000 0.969 198 N HN 0.114 nan 8.380 nan 0.000 0.450 199 G N -0.803 108.027 108.800 0.050 0.000 2.179 199 G HA2 -0.386 3.575 3.960 0.003 0.000 0.260 199 G HA3 -0.386 3.575 3.960 0.003 0.000 0.260 199 G C 0.854 175.893 174.900 0.230 0.000 0.977 199 G CA 0.789 45.986 45.100 0.162 0.000 0.641 199 G HN 0.550 nan 8.290 nan 0.000 0.533 200 Q N 0.017 119.901 119.800 0.140 0.000 2.580 200 Q HA 0.687 5.028 4.340 0.003 0.000 0.239 200 Q C 1.593 177.601 176.000 0.012 0.000 0.873 200 Q CA 1.354 57.196 55.803 0.065 0.000 0.951 200 Q CB 0.003 28.768 28.738 0.046 0.000 1.172 200 Q HN 1.226 nan 8.270 nan 0.000 0.616 201 A N 2.441 125.272 122.820 0.018 0.000 2.492 201 A HA 0.252 4.573 4.320 0.003 0.000 0.254 201 A C -1.788 175.780 177.584 -0.028 0.000 1.091 201 A CA -0.771 51.230 52.037 -0.059 0.000 0.768 201 A CB -0.048 18.933 19.000 -0.032 0.000 1.028 201 A HN 0.371 nan 8.150 nan 0.000 0.498 202 P HA 0.041 nan 4.420 nan 0.000 0.225 202 P C -0.153 177.201 177.300 0.089 0.000 1.156 202 P CA 1.073 64.074 63.100 -0.165 0.000 0.787 202 P CB -0.165 31.400 31.700 -0.225 0.000 0.802 203 F N -4.429 115.598 119.950 0.128 0.000 2.693 203 F HA 0.590 5.119 4.527 0.002 0.000 0.309 203 F C -0.791 175.115 175.800 0.177 0.000 1.129 203 F CA -1.351 56.769 58.000 0.201 0.000 0.948 203 F CB 0.147 39.328 39.000 0.302 0.000 1.315 203 F HN -0.525 nan 8.300 nan 0.000 0.447 204 T N 2.657 117.440 114.554 0.382 0.000 2.856 204 T HA 0.650 5.001 4.350 0.003 0.000 0.292 204 T C -0.436 174.427 174.700 0.271 0.000 0.980 204 T CA -0.042 62.200 62.100 0.238 0.000 1.091 204 T CB 0.686 69.666 68.868 0.186 0.000 0.936 204 T HN 0.457 nan 8.240 nan 0.000 0.503 205 I N 3.045 123.706 120.570 0.151 0.000 2.406 205 I HA 0.297 4.469 4.170 0.003 0.000 0.290 205 I C 0.647 176.828 176.117 0.106 0.000 0.999 205 I CA -0.646 60.682 61.300 0.047 0.000 1.124 205 I CB 1.935 39.716 38.000 -0.365 0.000 1.289 205 I HN 0.602 nan 8.210 nan 0.000 0.441 206 T N 4.378 118.973 114.554 0.068 0.000 2.738 206 T HA 0.529 4.880 4.350 0.003 0.000 0.298 206 T C -2.565 172.115 174.700 -0.033 0.000 0.962 206 T CA -2.029 60.104 62.100 0.055 0.000 0.972 206 T CB 0.928 69.809 68.868 0.021 0.000 0.928 206 T HN 0.251 nan 8.240 nan 0.000 0.474 207 P HA 0.448 nan 4.420 nan 0.000 0.284 207 P C -0.946 176.000 177.300 -0.589 0.000 1.253 207 P CA -0.645 62.242 63.100 -0.355 0.000 0.800 207 P CB 1.459 32.932 31.700 -0.379 0.000 0.961 208 V N 4.138 123.579 119.914 -0.788 0.000 2.444 208 V HA 0.366 4.488 4.120 0.003 0.000 0.294 208 V C -0.367 175.366 176.094 -0.601 0.000 1.022 208 V CA -0.381 61.572 62.300 -0.578 0.000 0.850 208 V CB 0.946 32.395 31.823 -0.624 0.000 0.992 208 V HN 0.349 nan 8.190 nan 0.000 0.426 209 F N 3.034 122.966 119.950 -0.029 0.000 2.411 209 F HA 0.749 5.278 4.527 0.002 0.000 0.352 209 F C 0.480 176.311 175.800 0.051 0.000 1.123 209 F CA -0.213 57.780 58.000 -0.011 0.000 1.044 209 F CB 1.953 40.940 39.000 -0.023 0.000 1.135 209 F HN 0.456 nan 8.300 nan 0.000 0.461 210 S N 1.626 117.439 115.700 0.189 0.000 2.542 210 S HA 0.260 4.732 4.470 0.003 0.000 0.276 210 S C -0.629 173.945 174.600 -0.043 0.000 1.148 210 S CA -0.761 57.535 58.200 0.159 0.000 0.886 210 S CB 1.197 64.550 63.200 0.254 0.000 1.109 210 S HN 0.570 nan 8.310 nan 0.000 0.458 211 D N 2.099 122.261 120.400 -0.397 0.000 2.339 211 D HA 0.294 4.935 4.640 0.003 0.000 0.217 211 D C -0.522 175.292 176.300 -0.811 0.000 1.050 211 D CA 0.664 54.257 54.000 -0.678 0.000 0.856 211 D CB -0.024 40.257 40.800 -0.866 0.000 0.922 211 D HN 0.406 nan 8.370 nan 0.000 0.518 212 F N -0.221 119.766 119.950 0.061 0.000 2.577 212 F HA 0.445 4.974 4.527 0.002 0.000 0.318 212 F C -2.078 173.747 175.800 0.040 0.000 1.065 212 F CA -2.896 55.129 58.000 0.042 0.000 0.929 212 F CB 0.810 39.831 39.000 0.034 0.000 1.237 212 F HN -0.368 nan 8.300 nan 0.000 0.468 213 P HA 0.168 nan 4.420 nan 0.000 0.269 213 P C -1.089 176.266 177.300 0.092 0.000 1.217 213 P CA -0.162 62.993 63.100 0.092 0.000 0.783 213 P CB 0.619 32.346 31.700 0.045 0.000 0.898 214 V N 3.404 123.336 119.914 0.030 0.000 2.419 214 V HA 0.179 4.301 4.120 0.003 0.000 0.287 214 V C 0.098 176.209 176.094 0.029 0.000 1.017 214 V CA -0.456 61.882 62.300 0.063 0.000 0.844 214 V CB 0.366 32.305 31.823 0.193 0.000 1.011 214 V HN 0.733 nan 8.190 nan 0.000 0.429 215 H N 3.699 122.752 119.070 -0.028 0.000 2.626 215 H HA -0.245 4.313 4.556 0.002 0.000 0.317 215 H C 1.544 176.820 175.328 -0.087 0.000 1.140 215 H CA 1.265 57.285 56.048 -0.046 0.000 1.134 215 H CB -0.756 28.987 29.762 -0.033 0.000 1.486 215 H HN 1.400 nan 8.280 nan 0.000 0.417 216 G N -0.770 108.008 108.800 -0.036 0.000 2.205 216 G HA2 -0.333 3.628 3.960 0.003 0.000 0.261 216 G HA3 -0.333 3.628 3.960 0.003 0.000 0.261 216 G C 0.409 175.252 174.900 -0.095 0.000 0.980 216 G CA 0.465 45.534 45.100 -0.051 0.000 0.632 216 G HN 0.313 nan 8.290 nan 0.000 0.533 217 M N 1.155 120.649 119.600 -0.178 0.000 2.211 217 M HA 0.420 4.901 4.480 0.003 0.000 0.356 217 M C 0.261 176.481 176.300 -0.133 0.000 1.216 217 M CA -0.019 55.119 55.300 -0.271 0.000 1.134 217 M CB 0.653 32.801 32.600 -0.755 0.000 1.564 217 M HN 0.245 nan 8.290 nan 0.000 0.463 218 E N 3.922 124.104 120.200 -0.030 0.000 2.073 218 E HA 0.372 4.723 4.350 0.003 0.000 0.269 218 E C -2.306 174.364 176.600 0.117 0.000 0.917 218 E CA -1.775 54.652 56.400 0.045 0.000 0.757 218 E CB 0.928 30.663 29.700 0.058 0.000 1.111 218 E HN 0.323 nan 8.360 nan 0.000 0.410 219 P HA -0.068 nan 4.420 nan 0.000 0.269 219 P C -0.308 176.968 177.300 -0.040 0.000 1.209 219 P CA -0.188 62.969 63.100 0.095 0.000 0.776 219 P CB 0.478 32.216 31.700 0.063 0.000 0.876 220 M N 4.003 123.456 119.600 -0.245 0.000 2.364 220 M HA 0.019 4.501 4.480 0.003 0.000 0.342 220 M C -0.181 175.906 176.300 -0.355 0.000 1.601 220 M CA 0.852 55.836 55.300 -0.526 0.000 1.156 220 M CB -1.152 30.856 32.600 -0.986 0.000 1.912 220 M HN 0.226 nan 8.290 nan 0.000 0.460 221 N N 4.157 122.740 118.700 -0.194 0.000 2.610 221 N HA 0.190 4.932 4.740 0.003 0.000 0.307 221 N C -0.992 174.547 175.510 0.047 0.000 1.813 221 N CA -0.224 52.805 53.050 -0.035 0.000 0.901 221 N CB 0.164 38.644 38.487 -0.012 0.000 1.354 221 N HN 0.592 nan 8.380 nan 0.000 0.491 222 N N 0.486 119.187 118.700 0.003 0.000 2.329 222 N HA 0.071 4.813 4.740 0.003 0.000 0.237 222 N C 0.289 175.937 175.510 0.230 0.000 1.258 222 N CA 0.318 53.427 53.050 0.099 0.000 0.866 222 N CB 0.598 39.104 38.487 0.032 0.000 1.102 222 N HN 0.294 nan 8.380 nan 0.000 0.440 223 A N 0.840 123.746 122.820 0.144 0.000 2.483 223 A HA 0.368 4.689 4.320 0.003 0.000 0.238 223 A C 0.450 178.121 177.584 0.144 0.000 1.070 223 A CA 0.060 52.170 52.037 0.123 0.000 0.770 223 A CB -0.188 18.869 19.000 0.095 0.000 1.008 223 A HN 0.694 nan 8.150 nan 0.000 0.497 224 T N -0.160 114.441 114.554 0.078 0.000 2.916 224 T HA 0.692 5.044 4.350 0.003 0.000 0.292 224 T C -0.702 174.046 174.700 0.081 0.000 1.064 224 T CA -1.065 61.057 62.100 0.036 0.000 1.011 224 T CB 1.473 70.244 68.868 -0.162 0.000 1.152 224 T HN 0.546 nan 8.240 nan 0.000 0.510 225 K N 0.724 121.197 120.400 0.122 0.000 2.292 225 K HA 0.555 4.876 4.320 0.003 0.000 0.257 225 K C 0.426 177.050 176.600 0.040 0.000 0.940 225 K CA -0.771 55.563 56.287 0.078 0.000 0.811 225 K CB 2.232 34.771 32.500 0.065 0.000 1.120 225 K HN 0.908 nan 8.250 nan 0.000 0.428 226 G N 0.223 109.031 108.800 0.013 0.000 2.599 226 G HA2 0.070 4.031 3.960 0.003 0.000 0.264 226 G HA3 0.070 4.031 3.960 0.003 0.000 0.264 226 G C 1.148 176.053 174.900 0.007 0.000 1.200 226 G CA -0.665 44.437 45.100 0.003 0.000 0.896 226 G HN 0.878 nan 8.290 nan 0.000 0.536 227 c N -0.524 118.077 118.600 0.002 0.000 2.472 227 c HA 0.062 4.634 4.570 0.003 0.000 0.278 227 c C 1.605 175.693 174.090 -0.004 0.000 1.447 227 c CA 0.604 56.936 56.329 0.005 0.000 1.773 227 c CB -0.811 41.696 42.510 -0.004 0.000 1.793 227 c HN 0.686 nan 8.230 nan 0.000 0.544 228 D N 0.521 120.916 120.400 -0.008 0.000 2.339 228 D HA 0.037 4.679 4.640 0.003 0.000 0.217 228 D C 0.344 176.637 176.300 -0.013 0.000 1.050 228 D CA 0.290 54.284 54.000 -0.010 0.000 0.856 228 D CB -0.364 40.430 40.800 -0.011 0.000 0.922 228 D HN 0.677 nan 8.370 nan 0.000 0.518 229 E N 0.089 120.280 120.200 -0.015 0.000 2.221 229 E HA 0.409 4.761 4.350 0.003 0.000 0.268 229 E C -0.720 175.857 176.600 -0.038 0.000 0.933 229 E CA -0.808 55.577 56.400 -0.024 0.000 0.809 229 E CB 1.760 31.445 29.700 -0.024 0.000 1.190 229 E HN -0.138 nan 8.360 nan 0.000 0.406 230 S N 1.051 116.722 115.700 -0.048 0.000 2.548 230 S HA 0.028 4.500 4.470 0.003 0.000 0.277 230 S C 1.289 175.818 174.600 -0.119 0.000 1.315 230 S CA -0.529 57.632 58.200 -0.065 0.000 1.050 230 S CB 1.258 64.427 63.200 -0.051 0.000 0.918 230 S HN 0.352 nan 8.310 nan 0.000 0.497 231 V N 2.429 122.241 119.914 -0.171 0.000 2.307 231 V HA -0.090 4.031 4.120 0.003 0.000 0.245 231 V C 0.776 176.710 176.094 -0.266 0.000 1.045 231 V CA 1.917 64.004 62.300 -0.355 0.000 1.024 231 V CB -0.739 30.826 31.823 -0.431 0.000 0.651 231 V HN 0.987 nan 8.190 nan 0.000 0.449 232 D N -3.179 117.134 120.400 -0.146 0.000 2.825 232 D HA 0.207 4.849 4.640 0.003 0.000 0.327 232 D C 0.389 176.659 176.300 -0.049 0.000 1.277 232 D CA -0.602 53.347 54.000 -0.085 0.000 0.950 232 D CB 0.436 41.200 40.800 -0.061 0.000 1.438 232 D HN -0.202 nan 8.370 nan 0.000 0.526 233 E N -0.931 119.253 120.200 -0.027 0.000 2.204 233 E HA 0.002 4.354 4.350 0.003 0.000 0.195 233 E C 1.543 178.135 176.600 -0.013 0.000 0.990 233 E CA 1.495 57.886 56.400 -0.016 0.000 0.821 233 E CB -0.141 29.556 29.700 -0.006 0.000 0.750 233 E HN 0.416 nan 8.360 nan 0.000 0.477 234 V N -3.066 116.841 119.914 -0.012 0.000 3.483 234 V HA 0.309 4.431 4.120 0.003 0.000 0.301 234 V C 0.169 176.257 176.094 -0.010 0.000 1.389 234 V CA -0.155 62.141 62.300 -0.007 0.000 1.101 234 V CB 0.341 32.165 31.823 0.002 0.000 0.971 234 V HN -0.094 nan 8.190 nan 0.000 0.434 235 T N 2.210 116.752 114.554 -0.020 0.000 2.840 235 T HA 0.812 5.164 4.350 0.003 0.000 0.287 235 T C 0.143 174.827 174.700 -0.026 0.000 0.991 235 T CA 0.282 62.369 62.100 -0.021 0.000 0.964 235 T CB 1.487 70.337 68.868 -0.029 0.000 0.954 235 T HN 0.647 nan 8.240 nan 0.000 0.438 236 A N 4.800 127.609 122.820 -0.018 0.000 2.313 236 A HA 0.714 5.036 4.320 0.003 0.000 0.261 236 A C -2.245 175.329 177.584 -0.017 0.000 1.090 236 A CA -1.352 50.675 52.037 -0.017 0.000 0.807 236 A CB -0.395 18.598 19.000 -0.012 0.000 1.055 236 A HN 0.518 nan 8.150 nan 0.000 0.492 237 P HA 0.209 nan 4.420 nan 0.000 0.271 237 P C -0.441 176.855 177.300 -0.006 0.000 1.244 237 P CA -0.418 62.675 63.100 -0.013 0.000 0.793 237 P CB 0.199 31.891 31.700 -0.014 0.000 0.984 238 c N 0.244 118.843 118.600 -0.001 0.000 2.656 238 c HA 0.318 4.889 4.570 0.003 0.000 0.391 238 c C 1.349 175.435 174.090 -0.006 0.000 1.300 238 c CA -0.265 56.065 56.329 0.001 0.000 2.302 238 c CB -0.469 42.044 42.510 0.006 0.000 2.655 238 c HN 0.654 nan 8.230 nan 0.000 0.656 239 S N 0.404 116.100 115.700 -0.007 0.000 2.608 239 S HA 0.063 4.534 4.470 0.003 0.000 0.261 239 S C 1.046 175.639 174.600 -0.013 0.000 1.314 239 S CA -0.112 58.082 58.200 -0.010 0.000 0.992 239 S CB 0.280 63.474 63.200 -0.010 0.000 0.935 239 S HN 1.008 nan 8.310 nan 0.000 0.564 240 c N 0.775 119.366 118.600 -0.014 0.000 2.422 240 c HA -0.076 4.496 4.570 0.003 0.000 0.279 240 c C 2.667 176.746 174.090 -0.019 0.000 1.305 240 c CA 1.444 57.764 56.329 -0.016 0.000 1.757 240 c CB -1.862 40.640 42.510 -0.014 0.000 1.962 240 c HN 1.033 nan 8.230 nan 0.000 0.499 241 Q N -0.351 119.439 119.800 -0.018 0.000 2.181 241 Q HA -0.177 4.164 4.340 0.003 0.000 0.205 241 Q C 0.994 176.979 176.000 -0.025 0.000 0.980 241 Q CA 1.934 57.725 55.803 -0.020 0.000 0.862 241 Q CB -0.061 28.667 28.738 -0.016 0.000 0.905 241 Q HN 0.671 nan 8.270 nan 0.000 0.429 242 D N -1.513 118.873 120.400 -0.023 0.000 2.398 242 D HA 0.108 4.749 4.640 0.003 0.000 0.210 242 D C -0.664 175.615 176.300 -0.036 0.000 1.094 242 D CA 0.160 54.144 54.000 -0.028 0.000 0.839 242 D CB 0.713 41.504 40.800 -0.015 0.000 0.963 242 D HN 0.050 nan 8.370 nan 0.000 0.506 243 c N 1.542 120.122 118.600 -0.033 0.000 3.140 243 c HA 0.161 4.732 4.570 0.003 0.000 0.374 243 c C 1.600 175.673 174.090 -0.029 0.000 1.055 243 c CA -0.365 55.944 56.329 -0.033 0.000 1.315 243 c CB -0.552 41.945 42.510 -0.022 0.000 1.732 243 c HN 0.182 nan 8.230 nan 0.000 0.532 244 S N 3.171 118.851 115.700 -0.034 0.000 2.469 244 S HA -0.089 4.383 4.470 0.003 0.000 0.238 244 S C 1.538 176.126 174.600 -0.021 0.000 0.998 244 S CA 1.236 59.420 58.200 -0.027 0.000 0.957 244 S CB -0.404 62.779 63.200 -0.029 0.000 0.764 244 S HN 0.826 nan 8.310 nan 0.000 0.514 245 I N 2.207 122.765 120.570 -0.021 0.000 2.226 245 I HA -0.134 4.037 4.170 0.003 0.000 0.245 245 I C 2.470 178.579 176.117 -0.014 0.000 1.100 245 I CA 1.379 62.670 61.300 -0.016 0.000 1.374 245 I CB -0.738 37.254 38.000 -0.015 0.000 1.057 245 I HN 0.385 nan 8.210 nan 0.000 0.413 246 V N -1.912 117.993 119.914 -0.014 0.000 3.510 246 V HA 0.031 4.152 4.120 0.003 0.000 0.270 246 V C 1.329 177.415 176.094 -0.012 0.000 1.201 246 V CA -0.435 61.858 62.300 -0.013 0.000 1.166 246 V CB -1.705 30.111 31.823 -0.012 0.000 0.825 246 V HN 0.338 nan 8.190 nan 0.000 0.484 247 c N 0.000 118.592 118.600 -0.013 0.000 2.653 247 c HA 0.000 4.572 4.570 0.003 0.000 0.325 247 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 247 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 247 c HN 0.000 nan 8.230 nan 0.000 0.568