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 1k2f_1_A DATA FIRST_RESID 93 DATA SEQUENCE SVLFPCKYAS SGCEITLPHT EKAEHEELCE FRPYSCPCPG ASCKWQGSLD DATA SEQUENCE AVMPHLMHQH KSITTLQGED IVFLATDINL PGAVDWVMMQ SCFGFHFMLV DATA SEQUENCE LEKQEKYDGH QQFFAIVQLI GTRKQAENFA YRLELNGHRR RLTWEATPRS DATA SEQUENCE IHEGIATAIM NSDCLVFDTS IAQLFAENGN LGINVTISMC 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.645 174.600 0.075 0.000 1.055 93 S CA 0.000 58.233 58.200 0.055 0.000 1.107 93 S CB 0.000 63.219 63.200 0.032 0.000 0.593 94 V N 3.810 123.793 119.914 0.113 0.000 2.408 94 V HA 0.452 4.571 4.120 -0.000 0.000 0.267 94 V C -0.020 176.290 176.094 0.360 0.000 1.047 94 V CA -0.227 62.161 62.300 0.147 0.000 0.937 94 V CB 0.786 32.616 31.823 0.011 0.000 0.999 94 V HN 0.465 nan 8.190 nan 0.000 0.472 95 L N 6.492 127.881 121.223 0.276 0.000 2.275 95 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 95 L C 0.497 177.603 176.870 0.394 0.000 1.046 95 L CA -0.026 54.958 54.840 0.240 0.000 0.805 95 L CB 0.521 42.632 42.059 0.087 0.000 1.193 95 L HN 0.836 nan 8.230 nan 0.000 0.426 96 F N 0.366 120.301 119.950 -0.024 0.000 2.370 96 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 96 F C -1.575 174.199 175.800 -0.043 0.000 0.820 96 F CA -0.518 57.471 58.000 -0.018 0.000 1.018 96 F CB -1.213 37.799 39.000 0.020 0.000 1.050 96 F HN 0.225 nan 8.300 nan 0.000 0.646 97 P HA -0.105 nan 4.420 nan 0.000 0.286 97 P C -0.052 177.111 177.300 -0.228 0.000 1.394 97 P CA 0.899 63.781 63.100 -0.363 0.000 0.763 97 P CB -0.271 31.028 31.700 -0.668 0.000 1.632 98 C N 0.313 119.464 119.300 -0.250 0.000 1.753 98 C HA -0.078 4.382 4.460 -0.000 0.000 0.230 98 C C 1.442 176.313 174.990 -0.199 0.000 0.818 98 C CA 0.286 59.205 59.018 -0.165 0.000 3.187 98 C CB -2.292 25.392 27.740 -0.094 0.000 1.812 98 C HN 0.756 nan 8.230 nan 0.000 0.261 99 K N 3.487 123.655 120.400 -0.386 0.000 2.630 99 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 99 K C 0.360 176.671 176.600 -0.482 0.000 1.024 99 K CA 0.988 57.009 56.287 -0.444 0.000 1.157 99 K CB -0.157 32.033 32.500 -0.517 0.000 0.899 99 K HN 0.917 nan 8.250 nan 0.000 0.501 100 Y N -0.945 119.373 120.300 0.030 0.000 2.626 100 Y HA 0.300 4.850 4.550 -0.000 0.000 0.248 100 Y C 2.048 177.939 175.900 -0.016 0.000 1.147 100 Y CA -0.477 57.649 58.100 0.044 0.000 1.219 100 Y CB 0.762 39.296 38.460 0.122 0.000 1.279 100 Y HN 0.208 nan 8.280 nan 0.000 0.541 101 A N 0.632 123.485 122.820 0.056 0.000 1.986 101 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 101 A C 2.316 179.863 177.584 -0.062 0.000 1.171 101 A CA 2.273 54.285 52.037 -0.041 0.000 0.640 101 A CB -0.796 18.181 19.000 -0.038 0.000 0.811 101 A HN 0.479 nan 8.150 nan 0.000 0.451 102 S N -0.617 115.080 115.700 -0.004 0.000 2.399 102 S HA -0.086 4.383 4.470 -0.000 0.000 0.231 102 S C 1.551 176.148 174.600 -0.005 0.000 1.022 102 S CA 1.465 59.664 58.200 -0.001 0.000 0.983 102 S CB -0.553 62.662 63.200 0.025 0.000 0.803 102 S HN 0.379 nan 8.310 nan 0.000 0.480 103 S N 0.807 116.519 115.700 0.020 0.000 2.710 103 S HA 0.496 4.966 4.470 -0.000 0.000 0.224 103 S C 1.189 175.726 174.600 -0.104 0.000 0.948 103 S CA 0.240 58.464 58.200 0.040 0.000 0.949 103 S CB -0.108 63.185 63.200 0.155 0.000 0.778 103 S HN 1.073 nan 8.310 nan 0.000 0.498 104 G N 0.467 109.091 108.800 -0.293 0.000 2.131 104 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.223 104 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.223 104 G C 0.243 174.386 174.900 -1.262 0.000 0.990 104 G CA -0.164 44.608 45.100 -0.546 0.000 0.671 104 G HN 0.551 nan 8.290 nan 0.000 0.521 105 C N 2.060 120.730 119.300 -1.049 0.000 2.365 105 C HA 0.451 4.911 4.460 -0.000 0.000 0.412 105 C C 1.358 176.176 174.990 -0.286 0.000 1.023 105 C CA -0.458 58.076 59.018 -0.807 0.000 1.287 105 C CB -1.530 26.153 27.740 -0.096 0.000 1.675 105 C HN 0.467 nan 8.230 nan 0.000 0.520 106 E N 3.322 123.375 120.200 -0.244 0.000 2.975 106 E HA 0.107 4.457 4.350 -0.000 0.000 0.301 106 E C 0.010 176.605 176.600 -0.008 0.000 1.554 106 E CA 0.243 56.592 56.400 -0.085 0.000 1.716 106 E CB 0.063 29.733 29.700 -0.050 0.000 1.365 106 E HN 0.747 nan 8.360 nan 0.000 0.469 107 I N 0.399 120.969 120.570 -0.000 0.000 2.647 107 I HA 0.255 4.424 4.170 -0.000 0.000 0.295 107 I C -0.837 175.251 176.117 -0.050 0.000 1.078 107 I CA -0.557 60.747 61.300 0.007 0.000 1.048 107 I CB 2.085 40.123 38.000 0.064 0.000 1.239 107 I HN -0.049 nan 8.210 nan 0.000 0.421 108 T N 5.834 120.352 114.554 -0.061 0.000 2.879 108 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 108 T C -0.813 173.826 174.700 -0.102 0.000 0.993 108 T CA -0.663 61.393 62.100 -0.072 0.000 0.975 108 T CB 1.374 70.234 68.868 -0.013 0.000 0.981 108 T HN 0.443 nan 8.240 nan 0.000 0.439 109 L N 2.494 123.615 121.223 -0.171 0.000 2.327 109 L HA 0.636 4.976 4.340 -0.000 0.000 0.258 109 L C -2.600 174.154 176.870 -0.194 0.000 1.024 109 L CA -3.067 51.665 54.840 -0.179 0.000 0.825 109 L CB 2.848 44.738 42.059 -0.282 0.000 1.386 109 L HN 0.380 nan 8.230 nan 0.000 0.417 110 P HA 0.054 nan 4.420 nan 0.000 0.272 110 P C -0.149 176.983 177.300 -0.280 0.000 1.240 110 P CA -0.043 62.997 63.100 -0.101 0.000 0.791 110 P CB 0.494 32.195 31.700 0.001 0.000 0.978 111 H N -0.681 118.162 119.070 -0.378 0.000 2.524 111 H HA -0.052 4.504 4.556 -0.000 0.000 0.282 111 H C 1.255 176.487 175.328 -0.160 0.000 1.016 111 H CA 1.583 57.398 56.048 -0.388 0.000 1.270 111 H CB -0.106 29.488 29.762 -0.280 0.000 1.394 111 H HN 0.299 nan 8.280 nan 0.000 0.568 112 T N 0.229 114.795 114.554 0.021 0.000 2.821 112 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 112 T C 0.929 175.616 174.700 -0.022 0.000 1.046 112 T CA 1.445 63.559 62.100 0.024 0.000 1.139 112 T CB -0.034 68.852 68.868 0.029 0.000 0.871 112 T HN 0.648 nan 8.240 nan 0.000 0.454 113 E N 0.935 121.097 120.200 -0.064 0.000 2.723 113 E HA 0.297 4.647 4.350 -0.000 0.000 0.219 113 E C 1.225 177.769 176.600 -0.093 0.000 1.060 113 E CA -0.341 56.026 56.400 -0.055 0.000 1.291 113 E CB 0.374 30.054 29.700 -0.032 0.000 1.265 113 E HN 0.263 nan 8.360 nan 0.000 0.438 114 K N 1.310 121.612 120.400 -0.163 0.000 2.056 114 K HA 0.037 4.356 4.320 -0.000 0.000 0.205 114 K C 2.057 178.597 176.600 -0.100 0.000 1.035 114 K CA 1.053 57.207 56.287 -0.222 0.000 0.955 114 K CB -0.229 31.981 32.500 -0.483 0.000 0.769 114 K HN 0.171 nan 8.250 nan 0.000 0.447 115 A N 1.858 124.620 122.820 -0.096 0.000 1.903 115 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 115 A C 1.946 179.516 177.584 -0.023 0.000 1.191 115 A CA 2.147 54.153 52.037 -0.052 0.000 0.638 115 A CB -0.689 18.290 19.000 -0.035 0.000 0.823 115 A HN 0.587 nan 8.150 nan 0.000 0.451 116 E N -1.915 118.280 120.200 -0.009 0.000 2.047 116 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 116 E C 1.986 178.592 176.600 0.010 0.000 0.987 116 E CA 1.251 57.650 56.400 -0.001 0.000 0.799 116 E CB -0.297 29.406 29.700 0.005 0.000 0.752 116 E HN 0.909 nan 8.360 nan 0.000 0.449 117 H N 1.267 120.309 119.070 -0.047 0.000 2.352 117 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 117 H C 1.789 177.118 175.328 0.002 0.000 1.097 117 H CA 2.028 58.060 56.048 -0.027 0.000 1.311 117 H CB 0.181 29.921 29.762 -0.037 0.000 1.377 117 H HN 0.141 nan 8.280 nan 0.000 0.504 118 E N 0.201 120.423 120.200 0.037 0.000 2.051 118 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 118 E C 2.189 178.802 176.600 0.021 0.000 0.991 118 E CA 1.306 57.755 56.400 0.082 0.000 0.799 118 E CB -0.041 29.686 29.700 0.046 0.000 0.748 118 E HN 0.687 nan 8.360 nan 0.000 0.449 119 E N 0.738 120.909 120.200 -0.048 0.000 2.070 119 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 119 E C 1.742 178.213 176.600 -0.214 0.000 1.004 119 E CA 1.272 57.611 56.400 -0.101 0.000 0.805 119 E CB -0.217 29.434 29.700 -0.081 0.000 0.744 119 E HN 0.318 nan 8.360 nan 0.000 0.451 120 L N -0.826 120.262 121.223 -0.224 0.000 2.791 120 L HA 0.378 4.718 4.340 -0.000 0.000 0.239 120 L C 0.413 177.076 176.870 -0.344 0.000 1.203 120 L CA -0.840 53.830 54.840 -0.282 0.000 1.002 120 L CB 0.084 42.035 42.059 -0.179 0.000 1.295 120 L HN -0.002 nan 8.230 nan 0.000 0.504 121 C N 0.936 120.009 119.300 -0.378 0.000 2.652 121 C HA 0.138 4.598 4.460 -0.000 0.000 0.412 121 C C 2.086 176.917 174.990 -0.265 0.000 1.294 121 C CA -0.092 58.718 59.018 -0.347 0.000 2.127 121 C CB 0.772 28.435 27.740 -0.129 0.000 2.691 121 C HN 0.604 nan 8.230 nan 0.000 0.615 122 E N 2.393 122.490 120.200 -0.171 0.000 2.152 122 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 122 E C 0.931 177.342 176.600 -0.315 0.000 0.983 122 E CA 1.528 57.782 56.400 -0.242 0.000 0.818 122 E CB -0.140 29.264 29.700 -0.494 0.000 0.758 122 E HN 0.843 nan 8.360 nan 0.000 0.467 123 F N 0.793 120.739 119.950 -0.007 0.000 2.663 123 F HA 0.167 4.694 4.527 -0.000 0.000 0.299 123 F C 1.109 176.680 175.800 -0.381 0.000 1.143 123 F CA -0.322 57.644 58.000 -0.058 0.000 1.387 123 F CB 0.044 39.070 39.000 0.043 0.000 1.019 123 F HN -0.281 nan 8.300 nan 0.000 0.523 124 R N 2.235 122.467 120.500 -0.448 0.000 2.298 124 R HA 0.257 4.597 4.340 -0.000 0.000 0.310 124 R C -2.645 173.463 176.300 -0.320 0.000 1.068 124 R CA -1.694 53.872 56.100 -0.891 0.000 0.957 124 R CB 0.504 30.338 30.300 -0.778 0.000 1.003 124 R HN -0.082 nan 8.270 nan 0.000 0.454 125 P HA -0.091 nan 4.420 nan 0.000 0.257 125 P C -1.085 176.178 177.300 -0.062 0.000 1.189 125 P CA 0.459 63.496 63.100 -0.105 0.000 0.780 125 P CB -0.007 31.626 31.700 -0.113 0.000 0.772 126 Y N 1.498 121.748 120.300 -0.084 0.000 2.597 126 Y HA 0.042 4.592 4.550 0.000 0.000 0.336 126 Y C 1.590 177.475 175.900 -0.025 0.000 1.216 126 Y CA 0.899 58.983 58.100 -0.027 0.000 1.463 126 Y CB 0.263 38.692 38.460 -0.051 0.000 1.303 126 Y HN 0.327 nan 8.280 nan 0.000 0.576 127 S N 0.877 116.695 115.700 0.197 0.000 2.713 127 S HA 0.213 4.683 4.470 -0.000 0.000 0.277 127 S C -0.666 174.142 174.600 0.348 0.000 1.168 127 S CA -0.983 57.321 58.200 0.173 0.000 0.994 127 S CB 1.002 64.268 63.200 0.110 0.000 1.054 127 S HN 0.803 nan 8.310 nan 0.000 0.555 128 C N 4.324 123.842 119.300 0.364 0.000 2.555 128 C HA 0.320 4.779 4.460 -0.000 0.000 0.385 128 C C -0.698 174.407 174.990 0.191 0.000 1.296 128 C CA -1.884 57.355 59.018 0.369 0.000 1.757 128 C CB -0.348 27.645 27.740 0.422 0.000 2.445 128 C HN 0.639 nan 8.230 nan 0.000 0.571 129 P HA -0.038 nan 4.420 nan 0.000 0.223 129 P C 0.532 177.826 177.300 -0.009 0.000 1.144 129 P CA 0.545 63.675 63.100 0.050 0.000 0.783 129 P CB -0.278 31.432 31.700 0.016 0.000 0.771 130 C N 3.614 122.879 119.300 -0.059 0.000 2.642 130 C HA 0.161 4.620 4.460 -0.000 0.000 0.420 130 C C -1.435 173.536 174.990 -0.032 0.000 1.349 130 C CA -1.031 57.919 59.018 -0.115 0.000 1.821 130 C CB -0.464 27.112 27.740 -0.274 0.000 2.637 130 C HN 0.323 nan 8.230 nan 0.000 0.605 131 P HA 0.412 nan 4.420 nan 0.000 0.271 131 P C -0.137 177.166 177.300 0.005 0.000 1.218 131 P CA 0.771 63.869 63.100 -0.004 0.000 0.780 131 P CB 0.656 32.358 31.700 0.003 0.000 0.901 132 G N 1.282 110.088 108.800 0.011 0.000 3.067 132 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 132 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 132 G C 0.398 175.322 174.900 0.041 0.000 1.119 132 G CA -0.296 44.815 45.100 0.019 0.000 0.790 132 G HN 0.548 nan 8.290 nan 0.000 0.605 133 A N 1.620 124.459 122.820 0.032 0.000 2.258 133 A HA 0.449 4.769 4.320 -0.000 0.000 0.206 133 A C 2.279 179.895 177.584 0.055 0.000 1.222 133 A CA 1.760 53.822 52.037 0.041 0.000 0.822 133 A CB -0.337 18.677 19.000 0.023 0.000 0.804 133 A HN 1.410 nan 8.150 nan 0.000 0.483 134 S N -1.045 114.694 115.700 0.065 0.000 2.368 134 S HA -0.106 4.363 4.470 -0.000 0.000 0.224 134 S C 1.031 175.692 174.600 0.101 0.000 1.029 134 S CA 0.761 59.004 58.200 0.071 0.000 0.988 134 S CB -0.411 62.830 63.200 0.068 0.000 0.838 134 S HN 0.680 nan 8.310 nan 0.000 0.462 135 C N 3.257 122.653 119.300 0.159 0.000 2.281 135 C HA 0.453 4.912 4.460 -0.000 0.000 0.336 135 C C 1.117 176.228 174.990 0.203 0.000 1.217 135 C CA -0.753 58.398 59.018 0.222 0.000 1.730 135 C CB -0.573 27.413 27.740 0.409 0.000 2.338 135 C HN 0.294 nan 8.230 nan 0.000 0.521 136 K N 3.607 124.103 120.400 0.160 0.000 2.444 136 K HA 0.095 4.414 4.320 -0.000 0.000 0.193 136 K C 0.247 176.912 176.600 0.108 0.000 1.024 136 K CA -0.147 56.205 56.287 0.109 0.000 1.077 136 K CB -0.088 32.449 32.500 0.062 0.000 0.833 136 K HN 0.843 nan 8.250 nan 0.000 0.517 137 W N 1.855 123.137 121.300 -0.031 0.000 2.364 137 W HA -0.084 4.577 4.660 0.000 0.000 0.343 137 W C -0.040 176.399 176.519 -0.133 0.000 1.237 137 W CA 0.931 58.188 57.345 -0.146 0.000 1.319 137 W CB 0.349 29.538 29.460 -0.452 0.000 1.179 137 W HN 0.069 nan 8.180 nan 0.000 0.578 138 Q N 3.128 122.140 119.800 -1.312 0.000 2.353 138 Q HA 0.594 4.934 4.340 -0.000 0.000 0.275 138 Q C -0.474 174.462 176.000 -1.772 0.000 1.029 138 Q CA -0.233 54.848 55.803 -1.203 0.000 0.848 138 Q CB 2.047 30.477 28.738 -0.514 0.000 1.390 138 Q HN 0.805 nan 8.270 nan 0.000 0.401 139 G N 0.429 108.475 108.800 -1.257 0.000 2.340 139 G HA2 0.356 4.315 3.960 -0.000 0.000 0.299 139 G HA3 0.356 4.315 3.960 -0.000 0.000 0.299 139 G C -1.198 173.625 174.900 -0.128 0.000 1.291 139 G CA -0.193 44.512 45.100 -0.658 0.000 0.841 139 G HN 0.731 nan 8.290 nan 0.000 0.500 140 S N -0.709 115.016 115.700 0.043 0.000 2.614 140 S HA 0.385 4.855 4.470 -0.000 0.000 0.265 140 S C 1.560 176.163 174.600 0.006 0.000 1.303 140 S CA 0.176 58.431 58.200 0.093 0.000 1.000 140 S CB 1.376 64.627 63.200 0.085 0.000 0.935 140 S HN 1.495 nan 8.310 nan 0.000 0.551 141 L N 1.233 122.322 121.223 -0.224 0.000 2.013 141 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 141 L C 2.039 178.757 176.870 -0.254 0.000 1.073 141 L CA 2.519 57.000 54.840 -0.599 0.000 0.753 141 L CB -1.281 40.404 42.059 -0.623 0.000 0.890 141 L HN 0.927 nan 8.230 nan 0.000 0.432 142 D N -0.889 119.449 120.400 -0.104 0.000 2.371 142 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 142 D C 1.676 177.983 176.300 0.011 0.000 0.986 142 D CA 0.974 54.950 54.000 -0.040 0.000 0.899 142 D CB -0.128 40.668 40.800 -0.007 0.000 0.902 142 D HN 0.494 nan 8.370 nan 0.000 0.530 143 A N 0.598 123.462 122.820 0.074 0.000 2.147 143 A HA 0.177 4.497 4.320 -0.000 0.000 0.211 143 A C 2.353 179.997 177.584 0.100 0.000 1.160 143 A CA 0.079 52.219 52.037 0.171 0.000 0.781 143 A CB -0.211 19.006 19.000 0.362 0.000 0.842 143 A HN 0.121 nan 8.150 nan 0.000 0.475 144 V N 0.287 120.231 119.914 0.050 0.000 2.219 144 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 144 V C 2.666 178.658 176.094 -0.169 0.000 1.053 144 V CA 2.297 64.546 62.300 -0.084 0.000 1.009 144 V CB -0.752 31.018 31.823 -0.088 0.000 0.636 144 V HN 0.502 nan 8.190 nan 0.000 0.445 145 M N -0.750 118.756 119.600 -0.158 0.000 2.088 145 M HA -0.144 4.336 4.480 -0.000 0.000 0.256 145 M C 0.303 176.471 176.300 -0.219 0.000 1.071 145 M CA 2.307 57.477 55.300 -0.217 0.000 1.097 145 M CB -2.726 29.735 32.600 -0.232 0.000 1.315 145 M HN 0.262 nan 8.290 nan 0.000 0.406 146 P HA -0.160 nan 4.420 nan 0.000 0.215 146 P C 1.521 178.773 177.300 -0.081 0.000 1.153 146 P CA 1.500 64.575 63.100 -0.042 0.000 0.853 146 P CB -0.272 31.489 31.700 0.101 0.000 0.788 147 H N -0.421 118.469 119.070 -0.299 0.000 2.387 147 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 147 H C 1.712 176.842 175.328 -0.330 0.000 1.090 147 H CA 1.460 57.203 56.048 -0.509 0.000 1.332 147 H CB -1.033 27.933 29.762 -1.326 0.000 1.386 147 H HN 0.008 nan 8.280 nan 0.000 0.516 148 L N -0.646 120.285 121.223 -0.488 0.000 2.093 148 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 148 L C 2.474 179.144 176.870 -0.333 0.000 1.085 148 L CA 1.336 55.926 54.840 -0.416 0.000 0.755 148 L CB -0.282 41.581 42.059 -0.325 0.000 0.904 148 L HN 0.388 nan 8.230 nan 0.000 0.435 149 M N -1.662 117.702 119.600 -0.394 0.000 2.193 149 M HA -0.089 4.390 4.480 -0.000 0.000 0.265 149 M C 2.206 178.249 176.300 -0.429 0.000 1.071 149 M CA 1.189 56.224 55.300 -0.441 0.000 1.140 149 M CB -0.393 31.850 32.600 -0.594 0.000 1.369 149 M HN 0.238 nan 8.290 nan 0.000 0.423 150 H N -0.164 118.807 119.070 -0.165 0.000 2.399 150 H HA 0.103 4.659 4.556 -0.001 0.000 0.300 150 H C 0.881 176.110 175.328 -0.165 0.000 1.048 150 H CA 0.981 56.947 56.048 -0.136 0.000 1.370 150 H CB -0.073 29.626 29.762 -0.105 0.000 1.428 150 H HN 0.461 nan 8.280 nan 0.000 0.534 151 Q N 0.631 120.338 119.800 -0.156 0.000 2.201 151 Q HA 0.164 4.504 4.340 -0.000 0.000 0.236 151 Q C -0.494 175.213 176.000 -0.488 0.000 0.857 151 Q CA -0.016 55.630 55.803 -0.262 0.000 1.025 151 Q CB 0.805 29.421 28.738 -0.204 0.000 1.124 151 Q HN 0.318 nan 8.270 nan 0.000 0.473 152 H N -0.483 118.424 119.070 -0.272 0.000 3.046 152 H HA 0.286 4.842 4.556 -0.001 0.000 0.361 152 H C -0.475 174.754 175.328 -0.165 0.000 1.235 152 H CA -0.735 55.175 56.048 -0.231 0.000 1.146 152 H CB 1.431 31.006 29.762 -0.312 0.000 1.859 152 H HN 0.025 nan 8.280 nan 0.000 0.548 153 K N 0.577 120.994 120.400 0.028 0.000 2.285 153 K HA 0.103 4.423 4.320 -0.000 0.000 0.255 153 K C 0.109 176.690 176.600 -0.031 0.000 1.000 153 K CA -0.055 56.225 56.287 -0.011 0.000 0.887 153 K CB 0.315 32.814 32.500 -0.002 0.000 0.997 153 K HN 0.373 nan 8.250 nan 0.000 0.510 154 S N 1.564 117.245 115.700 -0.032 0.000 2.465 154 S HA 0.078 4.548 4.470 -0.000 0.000 0.307 154 S C 0.352 174.934 174.600 -0.031 0.000 1.187 154 S CA -0.157 58.020 58.200 -0.038 0.000 1.141 154 S CB -0.563 62.623 63.200 -0.024 0.000 1.108 154 S HN 0.272 nan 8.310 nan 0.000 0.525 155 I N 2.757 123.294 120.570 -0.055 0.000 2.472 155 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 155 I C 0.921 177.022 176.117 -0.027 0.000 1.016 155 I CA -0.459 60.810 61.300 -0.051 0.000 1.348 155 I CB 0.776 38.716 38.000 -0.100 0.000 1.417 155 I HN 0.346 nan 8.210 nan 0.000 0.521 156 T N 4.255 118.818 114.554 0.014 0.000 2.916 156 T HA 0.155 4.505 4.350 -0.000 0.000 0.303 156 T C 0.067 174.771 174.700 0.007 0.000 1.025 156 T CA -0.008 62.123 62.100 0.051 0.000 1.142 156 T CB 0.275 69.242 68.868 0.165 0.000 0.947 156 T HN 0.594 nan 8.240 nan 0.000 0.544 157 T N 3.883 118.448 114.554 0.018 0.000 2.861 157 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 157 T C -0.587 174.134 174.700 0.035 0.000 1.003 157 T CA -0.651 61.455 62.100 0.010 0.000 0.977 157 T CB 0.865 69.728 68.868 -0.008 0.000 0.996 157 T HN 0.347 nan 8.240 nan 0.000 0.448 158 L N 2.679 123.927 121.223 0.041 0.000 2.386 158 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 158 L C -0.306 176.585 176.870 0.035 0.000 0.993 158 L CA -1.125 53.742 54.840 0.045 0.000 0.819 158 L CB 2.107 44.203 42.059 0.063 0.000 1.294 158 L HN 0.353 nan 8.230 nan 0.000 0.414 159 Q N 1.989 121.800 119.800 0.019 0.000 2.243 159 Q HA 0.716 5.056 4.340 -0.000 0.000 0.252 159 Q C 0.156 176.142 176.000 -0.022 0.000 0.909 159 Q CA -0.191 55.612 55.803 0.000 0.000 0.922 159 Q CB 2.077 30.812 28.738 -0.006 0.000 1.215 159 Q HN 0.852 nan 8.270 nan 0.000 0.427 160 G N 1.378 110.144 108.800 -0.056 0.000 2.484 160 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.685 160 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.685 160 G C 0.158 174.982 174.900 -0.126 0.000 1.294 160 G CA -0.189 44.853 45.100 -0.096 0.000 0.879 160 G HN 0.640 nan 8.290 nan 0.000 0.646 161 E N -0.548 119.535 120.200 -0.196 0.000 2.478 161 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 161 E C -0.051 176.518 176.600 -0.052 0.000 1.045 161 E CA 0.588 56.877 56.400 -0.184 0.000 0.868 161 E CB 0.744 30.238 29.700 -0.344 0.000 0.885 161 E HN 0.309 nan 8.360 nan 0.000 0.505 162 D N 1.173 121.549 120.400 -0.041 0.000 2.476 162 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 162 D C -1.015 175.284 176.300 -0.003 0.000 1.291 162 D CA -0.723 53.272 54.000 -0.009 0.000 0.939 162 D CB 0.933 41.729 40.800 -0.006 0.000 1.221 162 D HN 0.168 nan 8.370 nan 0.000 0.567 163 I N 0.142 120.721 120.570 0.015 0.000 3.343 163 I HA 0.729 4.899 4.170 -0.000 0.000 0.315 163 I C -1.316 174.828 176.117 0.046 0.000 1.153 163 I CA -1.100 60.217 61.300 0.029 0.000 0.952 163 I CB 1.827 39.852 38.000 0.042 0.000 1.287 163 I HN -0.007 nan 8.210 nan 0.000 0.472 164 V N 2.229 122.177 119.914 0.057 0.000 2.443 164 V HA 0.417 4.536 4.120 -0.000 0.000 0.293 164 V C -1.074 175.084 176.094 0.108 0.000 1.021 164 V CA -0.273 62.060 62.300 0.055 0.000 0.848 164 V CB 1.145 32.970 31.823 0.004 0.000 0.998 164 V HN 0.651 nan 8.190 nan 0.000 0.424 165 F N 6.109 126.049 119.950 -0.016 0.000 2.404 165 F HA 0.674 5.201 4.527 -0.001 0.000 0.345 165 F C -0.501 175.277 175.800 -0.036 0.000 1.110 165 F CA -1.168 56.827 58.000 -0.009 0.000 1.130 165 F CB 1.392 40.396 39.000 0.007 0.000 1.129 165 F HN 0.395 nan 8.300 nan 0.000 0.500 166 L N 6.750 127.425 121.223 -0.913 0.000 2.272 166 L HA 0.603 4.942 4.340 -0.000 0.000 0.284 166 L C -0.458 175.731 176.870 -1.136 0.000 1.045 166 L CA -0.310 54.065 54.840 -0.775 0.000 0.842 166 L CB 0.433 42.274 42.059 -0.363 0.000 1.224 166 L HN 0.743 nan 8.230 nan 0.000 0.430 167 A N 3.463 125.678 122.820 -1.008 0.000 2.343 167 A HA 0.547 4.866 4.320 -0.000 0.000 0.305 167 A C 0.456 177.790 177.584 -0.417 0.000 1.308 167 A CA -0.098 51.441 52.037 -0.830 0.000 0.949 167 A CB -0.392 17.947 19.000 -1.103 0.000 1.148 167 A HN 0.731 nan 8.150 nan 0.000 0.545 168 T N 0.141 114.680 114.554 -0.025 0.000 2.913 168 T HA 0.408 4.757 4.350 -0.000 0.000 0.287 168 T C -0.015 174.861 174.700 0.293 0.000 1.008 168 T CA -0.180 61.974 62.100 0.090 0.000 1.067 168 T CB 0.674 69.603 68.868 0.102 0.000 0.996 168 T HN 0.651 nan 8.240 nan 0.000 0.513 169 D N 0.518 121.032 120.400 0.189 0.000 2.689 169 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 169 D C 1.199 177.736 176.300 0.395 0.000 1.148 169 D CA 0.834 54.980 54.000 0.244 0.000 0.656 169 D CB -1.100 39.839 40.800 0.230 0.000 1.050 169 D HN 0.847 nan 8.370 nan 0.000 0.426 170 I N -3.202 117.514 120.570 0.244 0.000 2.850 170 I HA -0.206 3.964 4.170 -0.000 0.000 0.266 170 I C 1.475 177.839 176.117 0.412 0.000 1.257 170 I CA 1.076 62.533 61.300 0.261 0.000 1.465 170 I CB -0.155 37.773 38.000 -0.119 0.000 1.091 170 I HN -0.091 nan 8.210 nan 0.000 0.467 171 N N 1.110 119.977 118.700 0.278 0.000 2.388 171 N HA 0.152 4.892 4.740 -0.000 0.000 0.176 171 N C 0.647 176.269 175.510 0.187 0.000 1.062 171 N CA -0.087 53.093 53.050 0.218 0.000 0.895 171 N CB 0.030 38.605 38.487 0.146 0.000 1.018 171 N HN 0.259 nan 8.380 nan 0.000 0.456 172 L N 3.316 124.660 121.223 0.201 0.000 2.601 172 L HA 0.095 4.435 4.340 -0.000 0.000 0.277 172 L C -2.305 174.633 176.870 0.113 0.000 1.219 172 L CA -0.935 53.990 54.840 0.143 0.000 0.915 172 L CB -0.081 42.064 42.059 0.143 0.000 1.160 172 L HN -0.038 nan 8.230 nan 0.000 0.494 173 P HA 0.314 nan 4.420 nan 0.000 0.271 173 P C 0.512 177.826 177.300 0.023 0.000 1.216 173 P CA 0.723 63.851 63.100 0.045 0.000 0.771 173 P CB 1.049 32.770 31.700 0.034 0.000 0.864 174 G N 1.945 110.749 108.800 0.006 0.000 2.279 174 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.223 174 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.223 174 G C 0.432 175.293 174.900 -0.065 0.000 1.015 174 G CA -0.047 45.039 45.100 -0.023 0.000 0.621 174 G HN 0.835 nan 8.290 nan 0.000 0.506 175 A N -0.341 122.442 122.820 -0.061 0.000 2.462 175 A HA 0.738 5.058 4.320 -0.000 0.000 0.243 175 A C 1.153 178.633 177.584 -0.174 0.000 1.076 175 A CA 1.150 53.065 52.037 -0.205 0.000 0.773 175 A CB 1.347 20.299 19.000 -0.080 0.000 1.010 175 A HN 1.187 nan 8.150 nan 0.000 0.493 176 V N 1.415 121.129 119.914 -0.333 0.000 3.188 176 V HA 0.163 4.283 4.120 -0.000 0.000 0.258 176 V C -0.474 175.577 176.094 -0.071 0.000 1.702 176 V CA 0.416 62.650 62.300 -0.111 0.000 1.020 176 V CB 0.494 32.275 31.823 -0.070 0.000 0.884 176 V HN 0.892 nan 8.190 nan 0.000 0.399 177 D N -0.728 119.479 120.400 -0.322 0.000 2.857 177 D HA 0.362 5.002 4.640 -0.000 0.000 0.227 177 D C -1.652 174.501 176.300 -0.246 0.000 1.192 177 D CA -0.175 53.769 54.000 -0.093 0.000 0.857 177 D CB 2.183 42.954 40.800 -0.047 0.000 1.645 177 D HN 0.126 nan 8.370 nan 0.000 0.482 178 W N 2.002 123.384 121.300 0.137 0.000 2.715 178 W HA 0.448 5.107 4.660 -0.001 0.000 0.331 178 W C -0.947 175.586 176.519 0.024 0.000 1.031 178 W CA -0.673 56.780 57.345 0.181 0.000 1.237 178 W CB 2.026 31.720 29.460 0.389 0.000 1.378 178 W HN -0.016 nan 8.180 nan 0.000 0.454 179 V N 5.169 125.139 119.914 0.092 0.000 2.735 179 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 179 V C -0.073 175.846 176.094 -0.291 0.000 1.061 179 V CA -0.841 61.393 62.300 -0.110 0.000 0.913 179 V CB 2.287 34.057 31.823 -0.089 0.000 1.005 179 V HN 0.479 nan 8.190 nan 0.000 0.428 180 M N 5.282 124.645 119.600 -0.395 0.000 2.365 180 M HA 0.540 5.020 4.480 -0.000 0.000 0.287 180 M C -2.179 173.993 176.300 -0.213 0.000 1.154 180 M CA -0.455 54.601 55.300 -0.407 0.000 0.941 180 M CB 2.238 34.296 32.600 -0.903 0.000 1.704 180 M HN 0.549 nan 8.290 nan 0.000 0.479 181 M N 3.555 123.083 119.600 -0.119 0.000 2.180 181 M HA 0.402 4.881 4.480 -0.000 0.000 0.350 181 M C -0.550 175.762 176.300 0.020 0.000 1.125 181 M CA -0.075 55.198 55.300 -0.044 0.000 1.031 181 M CB 1.226 33.791 32.600 -0.059 0.000 1.623 181 M HN 0.715 nan 8.290 nan 0.000 0.451 182 Q N 1.706 121.557 119.800 0.085 0.000 2.333 182 Q HA 0.458 4.798 4.340 -0.000 0.000 0.265 182 Q C -1.205 174.906 176.000 0.186 0.000 0.989 182 Q CA -0.221 55.649 55.803 0.112 0.000 0.842 182 Q CB 1.356 30.150 28.738 0.093 0.000 1.262 182 Q HN 0.703 nan 8.270 nan 0.000 0.451 183 S N 3.284 119.062 115.700 0.129 0.000 2.429 183 S HA 0.683 5.152 4.470 -0.000 0.000 0.302 183 S C -0.801 173.805 174.600 0.010 0.000 1.115 183 S CA -0.557 57.691 58.200 0.079 0.000 1.095 183 S CB 0.268 63.516 63.200 0.080 0.000 0.987 183 S HN 0.769 nan 8.310 nan 0.000 0.474 184 C N 0.316 119.634 119.300 0.029 0.000 3.303 184 C HA 0.656 5.116 4.460 -0.000 0.000 0.340 184 C C -0.207 174.854 174.990 0.119 0.000 1.274 184 C CA -1.436 57.522 59.018 -0.101 0.000 1.234 184 C CB -1.119 26.443 27.740 -0.297 0.000 1.532 184 C HN 0.896 nan 8.230 nan 0.000 0.483 185 F N 1.014 121.061 119.950 0.162 0.000 3.069 185 F HA -0.064 4.464 4.527 0.001 0.000 0.285 185 F C 1.793 177.713 175.800 0.201 0.000 0.827 185 F CA 1.967 60.124 58.000 0.261 0.000 1.108 185 F CB -1.523 37.789 39.000 0.520 0.000 1.252 185 F HN 2.296 nan 8.300 nan 0.000 0.483 186 G N -1.429 107.441 108.800 0.117 0.000 2.162 186 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 186 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 186 G C -0.004 174.649 174.900 -0.412 0.000 0.976 186 G CA 0.261 45.276 45.100 -0.143 0.000 0.655 186 G HN 0.497 nan 8.290 nan 0.000 0.533 187 F N -0.515 119.335 119.950 -0.167 0.000 2.654 187 F HA 0.733 5.261 4.527 0.000 0.000 0.334 187 F C 0.496 175.961 175.800 -0.559 0.000 1.078 187 F CA -1.068 56.704 58.000 -0.380 0.000 0.986 187 F CB 1.503 40.243 39.000 -0.434 0.000 1.362 187 F HN -0.008 nan 8.300 nan 0.000 0.498 188 H N 0.985 120.013 119.070 -0.070 0.000 2.547 188 H HA 0.366 4.921 4.556 -0.001 0.000 0.342 188 H C -1.509 173.615 175.328 -0.341 0.000 1.048 188 H CA -0.627 55.353 56.048 -0.112 0.000 1.204 188 H CB 1.509 31.214 29.762 -0.096 0.000 1.493 188 H HN 0.300 nan 8.280 nan 0.000 0.511 189 F N 2.455 122.418 119.950 0.021 0.000 2.449 189 F HA 0.288 4.814 4.527 -0.001 0.000 0.342 189 F C 0.547 176.304 175.800 -0.072 0.000 1.127 189 F CA -0.600 57.359 58.000 -0.068 0.000 0.975 189 F CB 1.716 40.651 39.000 -0.109 0.000 1.146 189 F HN 0.282 nan 8.300 nan 0.000 0.444 190 M N 5.653 125.281 119.600 0.046 0.000 2.108 190 M HA 0.420 4.899 4.480 -0.000 0.000 0.354 190 M C -1.489 174.787 176.300 -0.039 0.000 1.229 190 M CA -1.019 54.268 55.300 -0.022 0.000 1.081 190 M CB 0.936 33.501 32.600 -0.059 0.000 1.606 190 M HN 0.625 nan 8.290 nan 0.000 0.467 191 L N 7.049 128.225 121.223 -0.078 0.000 2.275 191 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 191 L C -1.565 175.257 176.870 -0.079 0.000 1.046 191 L CA -0.188 54.602 54.840 -0.083 0.000 0.805 191 L CB 1.420 43.404 42.059 -0.125 0.000 1.193 191 L HN 0.524 nan 8.230 nan 0.000 0.426 192 V N 6.299 126.215 119.914 0.003 0.000 2.531 192 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 192 V C -0.839 175.350 176.094 0.159 0.000 1.034 192 V CA -0.579 61.759 62.300 0.064 0.000 0.865 192 V CB 1.760 33.613 31.823 0.051 0.000 0.995 192 V HN 0.683 nan 8.190 nan 0.000 0.424 193 L N 4.881 126.264 121.223 0.267 0.000 2.294 193 L HA 0.649 4.989 4.340 -0.000 0.000 0.283 193 L C -0.339 176.822 176.870 0.485 0.000 1.015 193 L CA 0.187 55.239 54.840 0.352 0.000 0.831 193 L CB 1.335 43.604 42.059 0.351 0.000 1.217 193 L HN 0.791 nan 8.230 nan 0.000 0.420 194 E N 4.182 124.623 120.200 0.401 0.000 2.187 194 E HA 0.334 4.683 4.350 -0.000 0.000 0.268 194 E C -1.244 175.573 176.600 0.361 0.000 0.896 194 E CA -0.776 55.844 56.400 0.367 0.000 0.766 194 E CB 1.299 31.128 29.700 0.215 0.000 1.142 194 E HN 0.560 nan 8.360 nan 0.000 0.408 195 K N 3.892 124.456 120.400 0.272 0.000 2.263 195 K HA 0.223 4.542 4.320 -0.000 0.000 0.272 195 K C -0.919 175.645 176.600 -0.059 0.000 1.033 195 K CA -0.338 55.890 56.287 -0.098 0.000 0.884 195 K CB 0.959 33.374 32.500 -0.142 0.000 1.107 195 K HN 0.502 nan 8.250 nan 0.000 0.460 196 Q N 2.736 122.496 119.800 -0.065 0.000 2.316 196 Q HA 0.157 4.496 4.340 -0.000 0.000 0.264 196 Q C -1.190 174.755 176.000 -0.091 0.000 0.987 196 Q CA -0.684 55.104 55.803 -0.025 0.000 0.852 196 Q CB 2.345 31.120 28.738 0.062 0.000 1.287 196 Q HN 0.561 nan 8.270 nan 0.000 0.448 197 E N 2.630 122.791 120.200 -0.065 0.000 2.167 197 E HA 0.117 4.467 4.350 -0.000 0.000 0.284 197 E C -0.897 175.688 176.600 -0.026 0.000 1.016 197 E CA -0.510 55.852 56.400 -0.062 0.000 0.817 197 E CB 0.592 30.274 29.700 -0.031 0.000 1.080 197 E HN 0.144 nan 8.360 nan 0.000 0.397 198 K N 3.589 123.960 120.400 -0.050 0.000 2.138 198 K HA 0.071 4.390 4.320 -0.000 0.000 0.263 198 K C 0.456 177.108 176.600 0.086 0.000 0.965 198 K CA -0.412 55.890 56.287 0.026 0.000 0.868 198 K CB 0.843 33.303 32.500 -0.068 0.000 1.083 198 K HN 0.624 nan 8.250 nan 0.000 0.443 199 Y N 1.225 121.549 120.300 0.040 0.000 2.256 199 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 199 Y C 1.096 177.035 175.900 0.064 0.000 1.155 199 Y CA 1.653 59.778 58.100 0.042 0.000 1.203 199 Y CB -0.261 38.217 38.460 0.029 0.000 0.980 199 Y HN 0.581 nan 8.280 nan 0.000 0.530 200 D N 0.102 120.039 120.400 -0.772 0.000 2.392 200 D HA 0.060 4.700 4.640 -0.000 0.000 0.228 200 D C 1.636 177.815 176.300 -0.203 0.000 1.003 200 D CA 0.858 54.481 54.000 -0.628 0.000 0.917 200 D CB -0.410 40.026 40.800 -0.606 0.000 0.890 200 D HN 0.669 nan 8.370 nan 0.000 0.532 201 G N 0.094 108.865 108.800 -0.048 0.000 2.138 201 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 201 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 201 G C -0.015 174.950 174.900 0.109 0.000 0.998 201 G CA 0.030 45.136 45.100 0.010 0.000 0.668 201 G HN 0.880 nan 8.290 nan 0.000 0.516 202 H N -2.278 116.748 119.070 -0.072 0.000 3.008 202 H HA 0.797 5.353 4.556 -0.000 0.000 0.354 202 H C -0.636 174.652 175.328 -0.066 0.000 1.252 202 H CA -1.196 54.817 56.048 -0.058 0.000 1.117 202 H CB 1.103 30.833 29.762 -0.054 0.000 1.857 202 H HN 0.125 nan 8.280 nan 0.000 0.547 203 Q N 1.898 121.612 119.800 -0.143 0.000 2.348 203 Q HA 0.244 4.583 4.340 -0.000 0.000 0.265 203 Q C -0.880 174.883 176.000 -0.397 0.000 0.998 203 Q CA -0.703 54.933 55.803 -0.279 0.000 0.831 203 Q CB 2.600 31.203 28.738 -0.226 0.000 1.251 203 Q HN 0.503 nan 8.270 nan 0.000 0.456 204 Q N 1.665 121.188 119.800 -0.462 0.000 2.214 204 Q HA 0.467 4.807 4.340 -0.000 0.000 0.251 204 Q C -1.009 174.591 176.000 -0.666 0.000 0.936 204 Q CA -0.303 55.190 55.803 -0.517 0.000 0.894 204 Q CB 1.443 29.893 28.738 -0.480 0.000 1.252 204 Q HN 0.479 nan 8.270 nan 0.000 0.448 205 F N 1.263 120.729 119.950 -0.807 0.000 2.482 205 F HA 0.467 4.994 4.527 -0.000 0.000 0.331 205 F C -0.795 174.315 175.800 -1.149 0.000 1.115 205 F CA -0.671 56.780 58.000 -0.915 0.000 0.955 205 F CB 1.092 39.157 39.000 -1.558 0.000 1.136 205 F HN 0.395 nan 8.300 nan 0.000 0.452 206 F N 2.571 122.433 119.950 -0.147 0.000 2.507 206 F HA 0.673 5.200 4.527 -0.001 0.000 0.328 206 F C -0.116 175.680 175.800 -0.008 0.000 1.136 206 F CA -0.877 57.059 58.000 -0.106 0.000 0.930 206 F CB 1.703 40.659 39.000 -0.073 0.000 1.166 206 F HN 0.436 nan 8.300 nan 0.000 0.436 207 A N 5.176 128.085 122.820 0.148 0.000 2.318 207 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 207 A C -1.157 176.532 177.584 0.174 0.000 1.159 207 A CA -0.662 51.489 52.037 0.190 0.000 0.799 207 A CB 1.090 20.243 19.000 0.255 0.000 1.194 207 A HN 0.874 nan 8.150 nan 0.000 0.479 208 I N 1.932 122.600 120.570 0.163 0.000 3.006 208 I HA 0.616 4.786 4.170 -0.000 0.000 0.306 208 I C -1.642 174.455 176.117 -0.032 0.000 1.250 208 I CA -0.865 60.523 61.300 0.147 0.000 0.996 208 I CB 2.316 40.389 38.000 0.122 0.000 1.261 208 I HN 0.387 nan 8.210 nan 0.000 0.442 209 V N 5.083 124.788 119.914 -0.349 0.000 2.495 209 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 209 V C -0.709 175.230 176.094 -0.259 0.000 1.031 209 V CA -0.437 61.597 62.300 -0.443 0.000 0.871 209 V CB 1.698 32.987 31.823 -0.891 0.000 0.988 209 V HN 0.662 nan 8.190 nan 0.000 0.432 210 Q N 2.849 122.601 119.800 -0.079 0.000 2.340 210 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 210 Q C -1.204 174.778 176.000 -0.030 0.000 1.031 210 Q CA -0.888 54.901 55.803 -0.024 0.000 0.804 210 Q CB 2.802 31.529 28.738 -0.019 0.000 1.286 210 Q HN 0.649 nan 8.270 nan 0.000 0.448 211 L N 3.217 124.383 121.223 -0.096 0.000 2.326 211 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 211 L C -0.629 176.070 176.870 -0.283 0.000 1.092 211 L CA -0.135 54.457 54.840 -0.415 0.000 0.810 211 L CB 0.670 42.407 42.059 -0.537 0.000 1.153 211 L HN 0.551 nan 8.230 nan 0.000 0.439 212 I N 6.416 126.802 120.570 -0.307 0.000 2.270 212 I HA 0.462 4.631 4.170 -0.000 0.000 0.300 212 I C 0.834 176.866 176.117 -0.141 0.000 1.186 212 I CA 0.287 61.491 61.300 -0.160 0.000 1.431 212 I CB -1.588 36.360 38.000 -0.087 0.000 1.485 212 I HN 0.808 nan 8.210 nan 0.000 0.650 213 G N 3.878 112.596 108.800 -0.136 0.000 2.348 213 G HA2 0.378 4.338 3.960 -0.000 0.000 0.296 213 G HA3 0.378 4.338 3.960 -0.000 0.000 0.296 213 G C -0.464 174.439 174.900 0.004 0.000 1.258 213 G CA -0.186 44.862 45.100 -0.086 0.000 0.868 213 G HN 0.379 nan 8.290 nan 0.000 0.488 214 T N -1.742 112.829 114.554 0.028 0.000 2.824 214 T HA 0.448 4.798 4.350 -0.000 0.000 0.277 214 T C 1.403 176.138 174.700 0.057 0.000 0.975 214 T CA -0.030 62.122 62.100 0.087 0.000 0.966 214 T CB 1.631 70.539 68.868 0.067 0.000 1.054 214 T HN 0.573 nan 8.240 nan 0.000 0.533 215 R N 0.286 120.830 120.500 0.073 0.000 2.066 215 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 215 R C 2.644 178.962 176.300 0.031 0.000 1.131 215 R CA 1.364 57.493 56.100 0.048 0.000 0.955 215 R CB -0.298 30.020 30.300 0.031 0.000 0.851 215 R HN 0.647 nan 8.270 nan 0.000 0.432 216 K N 0.671 121.084 120.400 0.022 0.000 2.152 216 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 216 K C 2.203 178.807 176.600 0.006 0.000 1.048 216 K CA 1.421 57.714 56.287 0.011 0.000 0.933 216 K CB -0.019 32.488 32.500 0.011 0.000 0.721 216 K HN 0.268 nan 8.250 nan 0.000 0.447 217 Q N -0.041 119.764 119.800 0.008 0.000 2.049 217 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 217 Q C 2.232 178.259 176.000 0.045 0.000 0.971 217 Q CA 1.300 57.095 55.803 -0.014 0.000 0.833 217 Q CB -0.112 28.571 28.738 -0.091 0.000 0.896 217 Q HN 0.351 nan 8.270 nan 0.000 0.434 218 A N 1.353 124.202 122.820 0.049 0.000 1.933 218 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 218 A C 1.793 179.482 177.584 0.175 0.000 1.175 218 A CA 1.276 53.403 52.037 0.151 0.000 0.628 218 A CB -0.353 18.701 19.000 0.090 0.000 0.814 218 A HN 0.241 nan 8.150 nan 0.000 0.444 219 E N 0.542 120.784 120.200 0.071 0.000 2.331 219 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 219 E C 0.818 177.390 176.600 -0.047 0.000 1.008 219 E CA 0.722 57.136 56.400 0.024 0.000 0.843 219 E CB -0.333 29.367 29.700 0.001 0.000 0.761 219 E HN 0.598 nan 8.360 nan 0.000 0.507 220 N N -0.280 118.340 118.700 -0.134 0.000 2.412 220 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 220 N C 0.111 175.238 175.510 -0.639 0.000 1.101 220 N CA 0.312 53.119 53.050 -0.405 0.000 0.881 220 N CB 0.224 38.373 38.487 -0.564 0.000 0.969 220 N HN 0.049 nan 8.380 nan 0.000 0.459 221 F N 0.122 120.033 119.950 -0.064 0.000 2.572 221 F HA 0.720 5.246 4.527 -0.001 0.000 0.342 221 F C 0.227 176.008 175.800 -0.031 0.000 1.064 221 F CA -1.212 56.741 58.000 -0.078 0.000 1.008 221 F CB 1.287 40.291 39.000 0.005 0.000 1.303 221 F HN -0.259 nan 8.300 nan 0.000 0.492 222 A N 0.685 123.609 122.820 0.173 0.000 2.547 222 A HA 0.687 5.007 4.320 -0.000 0.000 0.297 222 A C -2.072 175.592 177.584 0.134 0.000 1.056 222 A CA -0.631 51.472 52.037 0.110 0.000 0.688 222 A CB 0.891 19.886 19.000 -0.009 0.000 1.282 222 A HN 0.804 nan 8.150 nan 0.000 0.400 223 Y N 0.107 120.383 120.300 -0.041 0.000 2.536 223 Y HA 0.886 5.436 4.550 -0.001 0.000 0.347 223 Y C -0.388 175.488 175.900 -0.039 0.000 1.000 223 Y CA -1.098 56.971 58.100 -0.052 0.000 1.051 223 Y CB 1.547 39.982 38.460 -0.041 0.000 1.259 223 Y HN 0.810 nan 8.280 nan 0.000 0.468 224 R N 3.854 124.339 120.500 -0.024 0.000 2.575 224 R HA 0.634 4.974 4.340 -0.000 0.000 0.293 224 R C -2.228 174.103 176.300 0.052 0.000 0.983 224 R CA -0.687 55.348 56.100 -0.107 0.000 0.887 224 R CB 1.443 31.693 30.300 -0.083 0.000 1.184 224 R HN 0.980 nan 8.270 nan 0.000 0.445 225 L N 3.597 124.865 121.223 0.075 0.000 2.341 225 L HA 0.528 4.867 4.340 -0.000 0.000 0.278 225 L C -0.417 176.470 176.870 0.028 0.000 1.005 225 L CA -0.659 54.260 54.840 0.131 0.000 0.818 225 L CB 2.058 44.272 42.059 0.259 0.000 1.259 225 L HN 0.637 nan 8.230 nan 0.000 0.418 226 E N 4.110 124.290 120.200 -0.033 0.000 2.248 226 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 226 E C -1.304 175.164 176.600 -0.220 0.000 0.877 226 E CA -0.725 55.608 56.400 -0.112 0.000 0.759 226 E CB 3.124 32.778 29.700 -0.077 0.000 1.182 226 E HN 0.425 nan 8.360 nan 0.000 0.418 227 L N 3.156 124.143 121.223 -0.393 0.000 2.294 227 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 227 L C -0.490 176.124 176.870 -0.426 0.000 1.015 227 L CA -0.682 53.769 54.840 -0.648 0.000 0.831 227 L CB 0.915 42.152 42.059 -1.369 0.000 1.217 227 L HN 0.358 nan 8.230 nan 0.000 0.420 228 N N 2.423 121.051 118.700 -0.120 0.000 2.408 228 N HA 0.614 5.354 4.740 -0.000 0.000 0.280 228 N C -0.195 175.458 175.510 0.237 0.000 1.002 228 N CA -0.096 52.998 53.050 0.074 0.000 0.907 228 N CB 2.808 41.294 38.487 -0.001 0.000 1.161 228 N HN 0.756 nan 8.380 nan 0.000 0.488 229 G N -0.193 108.784 108.800 0.295 0.000 2.949 229 G HA2 0.256 4.216 3.960 -0.000 0.000 0.285 229 G HA3 0.256 4.216 3.960 -0.000 0.000 0.285 229 G C -0.879 174.062 174.900 0.067 0.000 1.395 229 G CA -0.555 44.651 45.100 0.177 0.000 0.901 229 G HN 0.559 nan 8.290 nan 0.000 0.519 230 H N 1.109 120.144 119.070 -0.060 0.000 3.145 230 H HA 0.106 4.662 4.556 -0.000 0.000 0.263 230 H C 0.348 175.641 175.328 -0.059 0.000 1.057 230 H CA 0.318 56.334 56.048 -0.053 0.000 1.477 230 H CB 0.215 29.938 29.762 -0.065 0.000 1.529 230 H HN 0.561 nan 8.280 nan 0.000 0.508 231 R N 1.813 122.338 120.500 0.042 0.000 3.641 231 R HA -0.210 4.130 4.340 -0.000 0.000 0.286 231 R C -0.432 175.877 176.300 0.015 0.000 1.153 231 R CA 0.664 56.777 56.100 0.022 0.000 0.775 231 R CB -1.067 29.245 30.300 0.020 0.000 1.215 231 R HN 0.651 nan 8.270 nan 0.000 0.474 232 R N -0.328 120.193 120.500 0.035 0.000 2.668 232 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 232 R C -0.886 175.538 176.300 0.207 0.000 1.019 232 R CA -1.051 55.088 56.100 0.065 0.000 0.894 232 R CB 2.518 32.764 30.300 -0.090 0.000 1.228 232 R HN 0.133 nan 8.270 nan 0.000 0.460 233 R N 2.026 122.665 120.500 0.232 0.000 2.522 233 R HA 0.333 4.673 4.340 -0.000 0.000 0.273 233 R C -2.071 174.290 176.300 0.101 0.000 1.133 233 R CA -0.732 55.474 56.100 0.177 0.000 0.969 233 R CB 1.352 31.692 30.300 0.067 0.000 1.235 233 R HN 0.408 nan 8.270 nan 0.000 0.433 234 L N 3.286 124.468 121.223 -0.069 0.000 2.319 234 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 234 L C -1.344 175.446 176.870 -0.134 0.000 1.005 234 L CA 0.208 54.976 54.840 -0.120 0.000 0.828 234 L CB 2.133 44.016 42.059 -0.293 0.000 1.227 234 L HN 0.675 nan 8.230 nan 0.000 0.415 235 T N 4.808 119.345 114.554 -0.029 0.000 2.863 235 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 235 T C -1.630 173.129 174.700 0.097 0.000 1.009 235 T CA -0.347 61.752 62.100 -0.001 0.000 0.989 235 T CB 1.457 70.306 68.868 -0.032 0.000 1.004 235 T HN 0.608 nan 8.240 nan 0.000 0.455 236 W N 3.194 124.431 121.300 -0.105 0.000 2.619 236 W HA 0.513 5.172 4.660 -0.001 0.000 0.327 236 W C -1.403 174.985 176.519 -0.218 0.000 1.027 236 W CA -0.640 56.636 57.345 -0.115 0.000 1.233 236 W CB 1.240 30.663 29.460 -0.061 0.000 1.370 236 W HN 0.697 nan 8.180 nan 0.000 0.453 237 E N 3.630 123.248 120.200 -0.970 0.000 2.210 237 E HA 0.739 5.088 4.350 -0.000 0.000 0.266 237 E C -0.658 175.259 176.600 -1.138 0.000 0.883 237 E CA -0.406 55.471 56.400 -0.871 0.000 0.761 237 E CB 2.246 31.651 29.700 -0.491 0.000 1.156 237 E HN 0.498 nan 8.360 nan 0.000 0.412 238 A N 1.799 124.052 122.820 -0.945 0.000 2.511 238 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 238 A C -1.002 176.507 177.584 -0.126 0.000 1.098 238 A CA -0.843 50.876 52.037 -0.529 0.000 0.643 238 A CB 1.384 20.168 19.000 -0.361 0.000 1.302 238 A HN 0.407 nan 8.150 nan 0.000 0.446 239 T N 2.984 117.606 114.554 0.113 0.000 2.817 239 T HA 0.571 4.921 4.350 -0.000 0.000 0.293 239 T C -2.589 172.360 174.700 0.414 0.000 0.964 239 T CA -0.582 61.659 62.100 0.235 0.000 1.085 239 T CB 0.793 69.743 68.868 0.137 0.000 0.921 239 T HN 0.408 nan 8.240 nan 0.000 0.502 240 P HA 0.237 nan 4.420 nan 0.000 0.271 240 P C 0.011 177.411 177.300 0.167 0.000 1.216 240 P CA -0.571 62.654 63.100 0.208 0.000 0.776 240 P CB 0.595 32.417 31.700 0.203 0.000 0.881 241 R N 1.068 121.635 120.500 0.112 0.000 2.528 241 R HA 0.386 4.726 4.340 -0.000 0.000 0.271 241 R C 0.530 176.867 176.300 0.062 0.000 1.056 241 R CA -0.428 55.728 56.100 0.094 0.000 1.117 241 R CB 0.661 31.013 30.300 0.086 0.000 1.085 241 R HN 0.436 nan 8.270 nan 0.000 0.530 242 S N 0.939 116.678 115.700 0.065 0.000 2.562 242 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 242 S C 1.832 176.490 174.600 0.096 0.000 1.281 242 S CA -0.802 57.439 58.200 0.067 0.000 1.045 242 S CB 0.437 63.695 63.200 0.097 0.000 0.962 242 S HN 0.575 nan 8.310 nan 0.000 0.503 243 I N 1.545 122.182 120.570 0.111 0.000 2.530 243 I HA -0.129 4.041 4.170 -0.000 0.000 0.257 243 I C 2.012 178.252 176.117 0.206 0.000 1.179 243 I CA 1.470 62.856 61.300 0.144 0.000 1.440 243 I CB -0.709 37.378 38.000 0.144 0.000 1.087 243 I HN 0.814 nan 8.210 nan 0.000 0.440 244 H N 1.096 120.220 119.070 0.091 0.000 2.290 244 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 244 H C 2.375 177.627 175.328 -0.126 0.000 1.087 244 H CA 1.920 57.852 56.048 -0.192 0.000 1.291 244 H CB 0.165 29.733 29.762 -0.323 0.000 1.369 244 H HN 0.489 nan 8.280 nan 0.000 0.492 245 E N 0.375 120.614 120.200 0.065 0.000 2.077 245 E HA -0.016 4.333 4.350 -0.000 0.000 0.193 245 E C 0.674 177.283 176.600 0.015 0.000 0.989 245 E CA 0.650 57.051 56.400 0.001 0.000 0.800 245 E CB 0.175 29.883 29.700 0.013 0.000 0.746 245 E HN 0.608 nan 8.360 nan 0.000 0.452 246 G N 0.010 108.836 108.800 0.044 0.000 2.603 246 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.686 246 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.686 246 G C 0.351 175.267 174.900 0.028 0.000 1.286 246 G CA -0.191 44.931 45.100 0.037 0.000 0.871 246 G HN 0.424 nan 8.290 nan 0.000 0.568 247 I N -2.053 118.527 120.570 0.017 0.000 3.708 247 I HA 0.501 4.671 4.170 -0.000 0.000 0.302 247 I C 2.309 178.416 176.117 -0.018 0.000 1.255 247 I CA 1.421 62.727 61.300 0.009 0.000 1.362 247 I CB -0.163 37.842 38.000 0.007 0.000 1.100 247 I HN 1.094 nan 8.210 nan 0.000 0.434 248 A N 2.712 125.516 122.820 -0.027 0.000 1.859 248 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 248 A C 2.506 180.055 177.584 -0.059 0.000 1.198 248 A CA 3.507 55.511 52.037 -0.054 0.000 0.629 248 A CB -1.681 17.295 19.000 -0.040 0.000 0.830 248 A HN 0.666 nan 8.150 nan 0.000 0.446 249 T N -1.825 112.711 114.554 -0.030 0.000 2.684 249 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 249 T C 1.968 176.660 174.700 -0.015 0.000 1.036 249 T CA 2.193 64.280 62.100 -0.022 0.000 1.148 249 T CB -0.843 68.022 68.868 -0.006 0.000 0.863 249 T HN 0.750 nan 8.240 nan 0.000 0.436 250 A N 1.599 124.422 122.820 0.005 0.000 1.908 250 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 250 A C 2.487 180.067 177.584 -0.007 0.000 1.181 250 A CA 1.542 53.598 52.037 0.033 0.000 0.627 250 A CB -0.906 18.139 19.000 0.075 0.000 0.818 250 A HN 0.611 nan 8.150 nan 0.000 0.445 251 I N -1.387 119.137 120.570 -0.077 0.000 2.394 251 I HA -0.244 3.925 4.170 -0.000 0.000 0.251 251 I C 2.589 178.527 176.117 -0.297 0.000 1.136 251 I CA 1.677 62.838 61.300 -0.231 0.000 1.425 251 I CB -0.218 37.565 38.000 -0.361 0.000 1.079 251 I HN 0.402 nan 8.210 nan 0.000 0.425 252 M N 0.861 120.354 119.600 -0.179 0.000 2.175 252 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 252 M C 1.391 177.662 176.300 -0.049 0.000 1.063 252 M CA 1.840 57.063 55.300 -0.128 0.000 1.119 252 M CB -0.405 32.148 32.600 -0.079 0.000 1.377 252 M HN 0.088 nan 8.290 nan 0.000 0.415 253 N N -0.414 118.279 118.700 -0.013 0.000 2.268 253 N HA 0.118 4.858 4.740 -0.000 0.000 0.204 253 N C -0.117 175.430 175.510 0.063 0.000 1.124 253 N CA 0.534 53.603 53.050 0.033 0.000 0.838 253 N CB 0.262 38.774 38.487 0.042 0.000 0.994 253 N HN 0.303 nan 8.380 nan 0.000 0.489 254 S N 0.618 116.364 115.700 0.077 0.000 3.521 254 S HA -0.179 4.291 4.470 -0.000 0.000 0.328 254 S C -0.057 174.554 174.600 0.018 0.000 1.165 254 S CA 0.574 58.846 58.200 0.121 0.000 0.941 254 S CB -1.035 62.241 63.200 0.126 0.000 0.951 254 S HN 0.425 nan 8.310 nan 0.000 0.539 255 D N 1.473 121.902 120.400 0.048 0.000 2.619 255 D HA 0.469 5.109 4.640 -0.000 0.000 0.224 255 D C 0.431 176.752 176.300 0.035 0.000 1.133 255 D CA 0.504 54.571 54.000 0.110 0.000 1.017 255 D CB -0.708 40.205 40.800 0.188 0.000 1.077 255 D HN 0.668 nan 8.370 nan 0.000 0.503 256 C N -0.077 118.917 119.300 -0.510 0.000 3.180 256 C HA 0.409 4.869 4.460 -0.000 0.000 0.334 256 C C -1.028 173.050 174.990 -1.520 0.000 1.399 256 C CA -1.330 57.193 59.018 -0.825 0.000 1.185 256 C CB -0.076 27.580 27.740 -0.139 0.000 1.498 256 C HN 0.241 nan 8.230 nan 0.000 0.426 257 L N 1.881 122.507 121.223 -0.995 0.000 2.361 257 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 257 L C -0.276 176.468 176.870 -0.211 0.000 1.113 257 L CA 0.239 54.785 54.840 -0.491 0.000 0.849 257 L CB 0.629 42.670 42.059 -0.030 0.000 1.155 257 L HN 0.659 nan 8.230 nan 0.000 0.452 258 V N 7.540 127.348 119.914 -0.177 0.000 2.407 258 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 258 V C -0.193 175.889 176.094 -0.020 0.000 1.018 258 V CA -0.411 61.725 62.300 -0.274 0.000 0.842 258 V CB 0.801 32.435 31.823 -0.316 0.000 0.996 258 V HN 0.735 nan 8.190 nan 0.000 0.426 259 F N 2.143 121.970 119.950 -0.205 0.000 2.894 259 F HA 1.011 5.537 4.527 -0.000 0.000 0.332 259 F C -0.741 175.068 175.800 0.015 0.000 1.192 259 F CA -1.031 56.931 58.000 -0.063 0.000 0.980 259 F CB 1.478 40.453 39.000 -0.041 0.000 1.448 259 F HN 0.488 nan 8.300 nan 0.000 0.514 260 D N -2.287 118.296 120.400 0.304 0.000 2.744 260 D HA 0.296 4.935 4.640 -0.000 0.000 0.304 260 D C 0.380 176.919 176.300 0.398 0.000 1.179 260 D CA -0.441 53.684 54.000 0.208 0.000 1.024 260 D CB 0.724 41.584 40.800 0.101 0.000 1.453 260 D HN 0.484 nan 8.370 nan 0.000 0.529 261 T N -0.352 114.350 114.554 0.246 0.000 2.624 261 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 261 T C 1.822 176.666 174.700 0.241 0.000 1.041 261 T CA 3.106 65.373 62.100 0.279 0.000 1.159 261 T CB -0.685 68.263 68.868 0.133 0.000 0.863 261 T HN 0.607 nan 8.240 nan 0.000 0.434 262 S N 1.356 117.162 115.700 0.176 0.000 2.368 262 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 262 S C 2.115 176.807 174.600 0.152 0.000 1.030 262 S CA 1.021 59.300 58.200 0.133 0.000 0.999 262 S CB -0.809 62.448 63.200 0.094 0.000 0.844 262 S HN 0.537 nan 8.310 nan 0.000 0.459 263 I N 2.295 122.997 120.570 0.220 0.000 2.315 263 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 263 I C 3.043 179.338 176.117 0.297 0.000 1.117 263 I CA 1.049 62.503 61.300 0.257 0.000 1.404 263 I CB -0.608 37.581 38.000 0.315 0.000 1.071 263 I HN 0.434 nan 8.210 nan 0.000 0.419 264 A N 0.294 123.305 122.820 0.319 0.000 1.969 264 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 264 A C 2.242 179.905 177.584 0.132 0.000 1.169 264 A CA 1.177 53.336 52.037 0.202 0.000 0.635 264 A CB -0.307 18.818 19.000 0.209 0.000 0.810 264 A HN 0.406 nan 8.150 nan 0.000 0.445 265 Q N -0.945 118.931 119.800 0.127 0.000 2.230 265 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 265 Q C 1.875 177.880 176.000 0.007 0.000 0.963 265 Q CA 0.709 56.550 55.803 0.063 0.000 0.866 265 Q CB -0.548 28.225 28.738 0.058 0.000 0.931 265 Q HN 0.530 nan 8.270 nan 0.000 0.452 266 L N -0.435 120.778 121.223 -0.016 0.000 2.141 266 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 266 L C 1.582 178.253 176.870 -0.333 0.000 1.094 266 L CA 1.607 56.329 54.840 -0.197 0.000 0.763 266 L CB -0.332 41.556 42.059 -0.284 0.000 0.908 266 L HN 0.046 nan 8.230 nan 0.000 0.437 267 F N -1.309 118.596 119.950 -0.075 0.000 2.622 267 F HA 0.372 4.899 4.527 -0.000 0.000 0.288 267 F C 1.499 177.247 175.800 -0.086 0.000 1.120 267 F CA 0.094 58.039 58.000 -0.092 0.000 1.423 267 F CB -0.508 38.390 39.000 -0.171 0.000 1.127 267 F HN -0.075 nan 8.300 nan 0.000 0.588 268 A N 0.839 123.705 122.820 0.077 0.000 2.386 268 A HA 0.415 4.735 4.320 -0.000 0.000 0.248 268 A C -0.139 177.448 177.584 0.006 0.000 1.082 268 A CA 0.023 52.066 52.037 0.011 0.000 0.789 268 A CB 0.131 19.123 19.000 -0.012 0.000 1.025 268 A HN 0.345 nan 8.150 nan 0.000 0.490 269 E N 0.886 121.083 120.200 -0.004 0.000 2.290 269 E HA 0.276 4.625 4.350 -0.000 0.000 0.274 269 E C -0.983 175.613 176.600 -0.006 0.000 0.889 269 E CA -0.943 55.457 56.400 0.000 0.000 0.760 269 E CB 1.209 30.920 29.700 0.019 0.000 1.206 269 E HN 0.717 nan 8.360 nan 0.000 0.419 270 N N 1.685 120.384 118.700 -0.001 0.000 2.735 270 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 270 N C 0.688 176.202 175.510 0.007 0.000 1.083 270 N CA 1.238 54.289 53.050 0.003 0.000 0.703 270 N CB -1.337 37.151 38.487 0.001 0.000 1.005 270 N HN 1.042 nan 8.380 nan 0.000 0.550 271 G N -1.199 107.607 108.800 0.010 0.000 2.189 271 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 271 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 271 G C -0.029 174.872 174.900 0.002 0.000 0.975 271 G CA 0.640 45.753 45.100 0.022 0.000 0.644 271 G HN 0.567 nan 8.290 nan 0.000 0.537 272 N N -0.405 118.276 118.700 -0.032 0.000 2.370 272 N HA 0.673 5.412 4.740 -0.000 0.000 0.303 272 N C -0.886 174.545 175.510 -0.131 0.000 1.103 272 N CA -0.536 52.463 53.050 -0.085 0.000 0.848 272 N CB 2.169 40.609 38.487 -0.078 0.000 1.235 272 N HN 0.257 nan 8.380 nan 0.000 0.496 273 L N 0.558 121.644 121.223 -0.230 0.000 2.349 273 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 273 L C 0.072 176.767 176.870 -0.292 0.000 0.996 273 L CA -0.438 54.249 54.840 -0.256 0.000 0.825 273 L CB 1.365 43.216 42.059 -0.346 0.000 1.243 273 L HN 0.595 nan 8.230 nan 0.000 0.412 274 G N 6.121 114.794 108.800 -0.211 0.000 2.325 274 G HA2 0.584 4.544 3.960 -0.000 0.000 0.298 274 G HA3 0.584 4.544 3.960 -0.000 0.000 0.298 274 G C -0.747 174.043 174.900 -0.182 0.000 1.134 274 G CA -0.391 44.594 45.100 -0.193 0.000 0.876 274 G HN 0.593 nan 8.290 nan 0.000 0.452 275 I N 2.137 122.629 120.570 -0.130 0.000 2.410 275 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 275 I C -0.566 175.552 176.117 0.003 0.000 1.009 275 I CA -0.907 60.350 61.300 -0.071 0.000 1.111 275 I CB 1.886 39.902 38.000 0.026 0.000 1.262 275 I HN 0.304 nan 8.210 nan 0.000 0.443 276 N N 4.891 123.576 118.700 -0.026 0.000 2.470 276 N HA 0.334 5.074 4.740 -0.000 0.000 0.268 276 N C -0.953 174.583 175.510 0.044 0.000 1.136 276 N CA 0.036 53.089 53.050 0.005 0.000 0.961 276 N CB 1.293 39.768 38.487 -0.020 0.000 1.067 276 N HN 0.237 nan 8.380 nan 0.000 0.468 277 V N 2.072 122.025 119.914 0.065 0.000 2.483 277 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 277 V C -0.293 175.835 176.094 0.056 0.000 1.027 277 V CA -0.634 61.718 62.300 0.088 0.000 0.855 277 V CB 1.708 33.590 31.823 0.097 0.000 0.995 277 V HN 0.611 nan 8.190 nan 0.000 0.424 278 T N 6.427 121.018 114.554 0.061 0.000 2.809 278 T HA 0.684 5.033 4.350 -0.000 0.000 0.284 278 T C -0.413 174.319 174.700 0.053 0.000 0.992 278 T CA -0.177 61.948 62.100 0.042 0.000 0.957 278 T CB 1.127 70.012 68.868 0.028 0.000 0.942 278 T HN 0.383 nan 8.240 nan 0.000 0.439 279 I N 3.078 123.679 120.570 0.051 0.000 2.441 279 I HA 0.613 4.783 4.170 -0.000 0.000 0.295 279 I C 0.211 176.507 176.117 0.297 0.000 0.994 279 I CA -0.587 60.747 61.300 0.057 0.000 1.144 279 I CB 1.915 39.779 38.000 -0.227 0.000 1.314 279 I HN 0.688 nan 8.210 nan 0.000 0.445 280 S N 5.576 121.383 115.700 0.178 0.000 2.588 280 S HA 0.689 5.159 4.470 -0.000 0.000 0.275 280 S C -0.797 173.714 174.600 -0.148 0.000 1.130 280 S CA -1.088 57.184 58.200 0.121 0.000 0.855 280 S CB 1.941 65.193 63.200 0.087 0.000 1.116 280 S HN 0.462 nan 8.310 nan 0.000 0.472 281 M N 1.429 120.813 119.600 -0.361 0.000 2.342 281 M HA 0.399 4.878 4.480 -0.000 0.000 0.332 281 M C -0.224 175.910 176.300 -0.277 0.000 1.166 281 M CA -0.604 54.401 55.300 -0.492 0.000 1.086 281 M CB 1.019 33.273 32.600 -0.576 0.000 1.541 281 M HN 0.756 nan 8.290 nan 0.000 0.462 282 C N 0.000 119.122 119.300 -0.297 0.000 2.653 282 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 282 C CA 0.000 58.908 59.018 -0.183 0.000 1.963 282 C CB 0.000 27.639 27.740 -0.169 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568