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 1n3a_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVQ VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.927 174.900 0.045 0.000 0.946 9 G CA 0.000 45.123 45.100 0.038 0.000 0.502 10 S N 1.238 116.958 115.700 0.033 0.000 2.650 10 S HA 0.338 4.806 4.470 -0.004 0.000 0.219 10 S C 0.169 174.792 174.600 0.037 0.000 0.960 10 S CA 0.272 58.490 58.200 0.031 0.000 0.925 10 S CB 0.105 63.314 63.200 0.014 0.000 0.775 10 S HN 0.396 nan 8.310 nan 0.000 0.525 11 E N 1.113 121.337 120.200 0.041 0.000 2.221 11 E HA 0.632 4.980 4.350 -0.004 0.000 0.268 11 E C 0.572 177.205 176.600 0.056 0.000 0.933 11 E CA -0.291 56.131 56.400 0.036 0.000 0.809 11 E CB 1.371 31.086 29.700 0.025 0.000 1.190 11 E HN 0.373 nan 8.360 nan 0.000 0.406 12 G N 1.231 110.055 108.800 0.040 0.000 2.795 12 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.664 12 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.664 12 G C -0.907 174.046 174.900 0.088 0.000 1.381 12 G CA -0.683 44.461 45.100 0.074 0.000 0.853 12 G HN 0.624 nan 8.290 nan 0.000 0.545 13 H N 0.925 120.042 119.070 0.079 0.000 2.886 13 H HA 0.401 4.955 4.556 -0.004 0.000 0.329 13 H C 1.588 177.049 175.328 0.222 0.000 1.044 13 H CA 0.637 56.770 56.048 0.141 0.000 1.456 13 H CB 0.432 30.270 29.762 0.127 0.000 1.464 13 H HN 0.605 nan 8.280 nan 0.000 0.573 14 R N 1.754 122.524 120.500 0.450 0.000 2.707 14 R HA 0.309 4.646 4.340 -0.004 0.000 0.270 14 R C -0.080 176.509 176.300 0.481 0.000 1.083 14 R CA -0.025 56.311 56.100 0.393 0.000 1.182 14 R CB 0.605 31.069 30.300 0.274 0.000 1.084 14 R HN 0.522 nan 8.270 nan 0.000 0.528 15 T N 0.688 115.498 114.554 0.426 0.000 2.906 15 T HA 0.168 4.515 4.350 -0.004 0.000 0.295 15 T C 0.565 175.376 174.700 0.185 0.000 1.061 15 T CA -0.682 61.499 62.100 0.134 0.000 1.000 15 T CB 1.737 70.524 68.868 -0.135 0.000 1.103 15 T HN 0.397 nan 8.240 nan 0.000 0.486 16 L N 3.084 124.161 121.223 -0.244 0.000 2.046 16 L HA 0.127 4.464 4.340 -0.004 0.000 0.208 16 L C 2.415 179.063 176.870 -0.369 0.000 1.077 16 L CA 2.396 56.681 54.840 -0.925 0.000 0.747 16 L CB -0.923 40.556 42.059 -0.967 0.000 0.896 16 L HN 0.810 nan 8.230 nan 0.000 0.432 17 A N -0.974 121.738 122.820 -0.180 0.000 1.898 17 A HA -0.184 4.133 4.320 -0.004 0.000 0.216 17 A C 2.471 180.036 177.584 -0.032 0.000 1.181 17 A CA 2.015 53.992 52.037 -0.099 0.000 0.620 17 A CB -1.065 17.893 19.000 -0.069 0.000 0.819 17 A HN 0.643 nan 8.150 nan 0.000 0.442 18 S N -0.311 115.395 115.700 0.010 0.000 2.355 18 S HA -0.083 4.384 4.470 -0.004 0.000 0.222 18 S C 1.269 175.923 174.600 0.090 0.000 1.031 18 S CA 1.573 59.804 58.200 0.051 0.000 0.993 18 S CB -1.052 62.187 63.200 0.066 0.000 0.859 18 S HN 0.876 nan 8.310 nan 0.000 0.453 19 T N -1.496 113.164 114.554 0.177 0.000 3.444 19 T HA 0.545 4.892 4.350 -0.004 0.000 0.265 19 T C -2.250 172.622 174.700 0.287 0.000 1.537 19 T CA -1.654 60.567 62.100 0.201 0.000 1.530 19 T CB 0.965 69.950 68.868 0.196 0.000 0.958 19 T HN 0.014 nan 8.240 nan 0.000 0.684 20 P HA -0.209 nan 4.420 nan 0.000 0.217 20 P C 1.789 179.207 177.300 0.198 0.000 1.158 20 P CA 1.777 64.953 63.100 0.127 0.000 0.887 20 P CB -0.075 31.647 31.700 0.037 0.000 0.792 21 A N -1.313 121.591 122.820 0.140 0.000 2.121 21 A HA -0.102 4.215 4.320 -0.004 0.000 0.218 21 A C 1.938 179.583 177.584 0.101 0.000 1.154 21 A CA 1.128 53.227 52.037 0.104 0.000 0.679 21 A CB -1.388 17.646 19.000 0.056 0.000 0.795 21 A HN 0.182 nan 8.150 nan 0.000 0.458 22 L N -2.248 119.050 121.223 0.125 0.000 2.591 22 L HA 0.089 4.427 4.340 -0.004 0.000 0.228 22 L C -0.013 176.782 176.870 -0.126 0.000 1.133 22 L CA -0.463 54.347 54.840 -0.050 0.000 0.880 22 L CB -0.104 41.849 42.059 -0.176 0.000 1.033 22 L HN 0.462 nan 8.230 nan 0.000 0.450 23 W N 0.183 121.488 121.300 0.009 0.000 2.570 23 W HA 0.650 5.307 4.660 -0.005 0.000 0.337 23 W C -0.004 176.571 176.519 0.094 0.000 1.067 23 W CA -0.512 56.871 57.345 0.064 0.000 1.229 23 W CB 1.290 30.801 29.460 0.086 0.000 1.355 23 W HN -0.246 nan 8.180 nan 0.000 0.555 24 A N 1.497 124.536 122.820 0.365 0.000 2.401 24 A HA 0.862 5.180 4.320 -0.004 0.000 0.310 24 A C -0.760 176.993 177.584 0.282 0.000 1.075 24 A CA -0.661 51.531 52.037 0.260 0.000 0.746 24 A CB 1.267 20.375 19.000 0.179 0.000 1.277 24 A HN 0.428 nan 8.150 nan 0.000 0.425 25 S N 0.142 115.950 115.700 0.181 0.000 2.638 25 S HA 0.758 5.226 4.470 -0.004 0.000 0.298 25 S C -0.550 174.054 174.600 0.007 0.000 1.111 25 S CA -0.349 57.882 58.200 0.052 0.000 1.027 25 S CB 0.960 64.154 63.200 -0.010 0.000 1.064 25 S HN 0.525 nan 8.310 nan 0.000 0.525 26 I N 2.355 122.884 120.570 -0.069 0.000 2.500 26 I HA 0.303 4.470 4.170 -0.004 0.000 0.286 26 I C -2.735 173.320 176.117 -0.103 0.000 1.063 26 I CA -2.458 58.807 61.300 -0.058 0.000 1.062 26 I CB 2.332 40.300 38.000 -0.054 0.000 1.223 26 I HN 0.294 nan 8.210 nan 0.000 0.435 27 P HA -0.033 nan 4.420 nan 0.000 0.260 27 P C -0.814 176.425 177.300 -0.101 0.000 1.185 27 P CA 0.165 63.214 63.100 -0.086 0.000 0.763 27 P CB 0.206 31.872 31.700 -0.057 0.000 0.776 28 C N 6.859 126.085 119.300 -0.123 0.000 3.096 28 C HA 0.295 4.753 4.460 -0.004 0.000 0.391 28 C C -2.805 172.104 174.990 -0.136 0.000 1.085 28 C CA -1.712 57.226 59.018 -0.134 0.000 1.289 28 C CB 0.455 28.092 27.740 -0.171 0.000 1.685 28 C HN 0.458 nan 8.230 nan 0.000 0.515 29 P HA 0.214 nan 4.420 nan 0.000 0.272 29 P C 0.520 177.748 177.300 -0.120 0.000 1.223 29 P CA 0.159 63.194 63.100 -0.107 0.000 0.784 29 P CB 0.766 32.409 31.700 -0.095 0.000 0.923 30 R N 0.952 121.388 120.500 -0.107 0.000 2.193 30 R HA -0.074 4.263 4.340 -0.004 0.000 0.229 30 R C 2.160 178.388 176.300 -0.119 0.000 1.110 30 R CA 1.693 57.727 56.100 -0.109 0.000 0.988 30 R CB -0.603 29.646 30.300 -0.085 0.000 0.871 30 R HN 0.622 nan 8.270 nan 0.000 0.458 31 S N 0.321 115.947 115.700 -0.124 0.000 2.474 31 S HA -0.115 4.353 4.470 -0.004 0.000 0.235 31 S C 1.703 176.185 174.600 -0.197 0.000 0.997 31 S CA 1.032 59.138 58.200 -0.156 0.000 0.949 31 S CB 0.170 63.287 63.200 -0.138 0.000 0.766 31 S HN 0.224 nan 8.310 nan 0.000 0.517 32 E N 0.005 120.110 120.200 -0.158 0.000 2.415 32 E HA 0.426 4.774 4.350 -0.004 0.000 0.197 32 E C -0.246 176.280 176.600 -0.124 0.000 1.007 32 E CA 0.020 56.336 56.400 -0.141 0.000 0.890 32 E CB 0.418 30.047 29.700 -0.118 0.000 0.891 32 E HN 0.497 nan 8.360 nan 0.000 0.496 33 L N -0.097 121.040 121.223 -0.144 0.000 2.666 33 L HA 0.450 4.787 4.340 -0.004 0.000 0.259 33 L C -2.097 174.677 176.870 -0.160 0.000 0.919 33 L CA -0.398 54.346 54.840 -0.160 0.000 0.927 33 L CB 1.700 43.606 42.059 -0.255 0.000 1.423 33 L HN -0.279 nan 8.230 nan 0.000 0.426 34 R N 5.549 125.968 120.500 -0.136 0.000 2.422 34 R HA 0.441 4.778 4.340 -0.004 0.000 0.307 34 R C 0.569 176.762 176.300 -0.178 0.000 1.004 34 R CA -0.541 55.490 56.100 -0.116 0.000 0.882 34 R CB 1.491 31.760 30.300 -0.051 0.000 1.164 34 R HN 0.864 nan 8.270 nan 0.000 0.489 35 L N 1.446 122.520 121.223 -0.250 0.000 2.042 35 L HA -0.242 4.096 4.340 -0.004 0.000 0.210 35 L C 1.872 178.377 176.870 -0.608 0.000 1.076 35 L CA 1.612 56.172 54.840 -0.468 0.000 0.749 35 L CB -0.215 41.530 42.059 -0.523 0.000 0.893 35 L HN 0.569 nan 8.230 nan 0.000 0.432 36 D N 0.153 120.405 120.400 -0.245 0.000 2.350 36 D HA -0.181 4.457 4.640 -0.004 0.000 0.216 36 D C 1.861 178.127 176.300 -0.055 0.000 0.968 36 D CA 1.090 55.076 54.000 -0.023 0.000 0.894 36 D CB -0.101 40.861 40.800 0.270 0.000 0.909 36 D HN 0.404 nan 8.370 nan 0.000 0.520 37 L N -0.272 120.897 121.223 -0.091 0.000 2.609 37 L HA 0.113 4.451 4.340 -0.004 0.000 0.230 37 L C 2.170 178.986 176.870 -0.090 0.000 1.087 37 L CA -0.050 54.776 54.840 -0.022 0.000 0.874 37 L CB 0.598 42.693 42.059 0.061 0.000 1.114 37 L HN -0.109 nan 8.230 nan 0.000 0.488 38 V N -0.177 119.622 119.914 -0.192 0.000 2.490 38 V HA -0.064 4.054 4.120 -0.004 0.000 0.238 38 V C 2.195 178.122 176.094 -0.279 0.000 1.056 38 V CA 0.762 62.938 62.300 -0.207 0.000 1.075 38 V CB -0.002 31.711 31.823 -0.183 0.000 0.746 38 V HN 0.228 nan 8.190 nan 0.000 0.479 39 L N 1.229 122.181 121.223 -0.451 0.000 2.131 39 L HA -0.052 4.286 4.340 -0.004 0.000 0.210 39 L C -0.431 176.326 176.870 -0.189 0.000 1.092 39 L CA 1.472 56.049 54.840 -0.437 0.000 0.759 39 L CB -1.466 40.134 42.059 -0.766 0.000 0.903 39 L HN 0.440 nan 8.230 nan 0.000 0.435 40 P HA 0.125 nan 4.420 nan 0.000 0.280 40 P C 0.436 177.748 177.300 0.019 0.000 1.431 40 P CA 0.256 63.390 63.100 0.057 0.000 1.058 40 P CB 0.729 32.574 31.700 0.242 0.000 1.521 41 S N 0.209 115.882 115.700 -0.045 0.000 2.685 41 S HA 0.388 4.855 4.470 -0.004 0.000 0.240 41 S C 1.486 176.113 174.600 0.044 0.000 0.967 41 S CA 0.388 58.602 58.200 0.023 0.000 1.009 41 S CB -0.691 62.523 63.200 0.023 0.000 0.776 41 S HN 0.398 nan 8.310 nan 0.000 0.467 42 G N 1.353 110.077 108.800 -0.127 0.000 2.136 42 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.242 42 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.242 42 G C 0.575 175.335 174.900 -0.234 0.000 0.989 42 G CA 0.443 45.413 45.100 -0.216 0.000 0.682 42 G HN 0.518 nan 8.290 nan 0.000 0.522 43 Q N -0.668 118.968 119.800 -0.273 0.000 2.263 43 Q HA 0.317 4.654 4.340 -0.004 0.000 0.196 43 Q C 1.423 177.328 176.000 -0.159 0.000 0.965 43 Q CA 1.083 56.817 55.803 -0.115 0.000 0.851 43 Q CB 0.338 28.958 28.738 -0.197 0.000 0.948 43 Q HN 0.481 nan 8.270 nan 0.000 0.516 44 S N -1.045 114.499 115.700 -0.259 0.000 2.532 44 S HA 0.402 4.870 4.470 -0.004 0.000 0.301 44 S C -0.635 173.800 174.600 -0.275 0.000 1.083 44 S CA -0.689 57.446 58.200 -0.109 0.000 1.025 44 S CB 0.597 63.935 63.200 0.230 0.000 1.056 44 S HN 0.197 nan 8.310 nan 0.000 0.494 45 F N 2.209 122.222 119.950 0.105 0.000 2.654 45 F HA 0.443 4.968 4.527 -0.004 0.000 0.303 45 F C 1.877 177.769 175.800 0.154 0.000 1.099 45 F CA -0.474 57.601 58.000 0.124 0.000 1.270 45 F CB 0.422 39.449 39.000 0.045 0.000 1.024 45 F HN 0.414 nan 8.300 nan 0.000 0.548 46 R N -0.816 119.845 120.500 0.270 0.000 2.359 46 R HA 0.088 4.425 4.340 -0.004 0.000 0.231 46 R C -0.999 175.231 176.300 -0.117 0.000 0.913 46 R CA 0.109 56.249 56.100 0.066 0.000 1.075 46 R CB -0.176 30.089 30.300 -0.057 0.000 1.087 46 R HN 0.190 nan 8.270 nan 0.000 0.515 47 W N 0.951 122.418 121.300 0.279 0.000 2.573 47 W HA 0.437 5.095 4.660 -0.004 0.000 0.326 47 W C 0.403 177.193 176.519 0.452 0.000 1.049 47 W CA -0.643 56.929 57.345 0.378 0.000 1.220 47 W CB 1.113 30.796 29.460 0.372 0.000 1.373 47 W HN -0.414 nan 8.180 nan 0.000 0.507 48 R N 1.535 122.421 120.500 0.643 0.000 2.621 48 R HA 0.182 4.520 4.340 -0.004 0.000 0.292 48 R C -0.773 175.655 176.300 0.213 0.000 0.969 48 R CA -1.199 55.137 56.100 0.394 0.000 0.887 48 R CB 1.990 32.422 30.300 0.220 0.000 1.180 48 R HN 0.664 nan 8.270 nan 0.000 0.450 49 E N 3.127 123.181 120.200 -0.242 0.000 1.892 49 E HA 0.005 4.353 4.350 -0.004 0.000 0.271 49 E C 0.319 176.742 176.600 -0.294 0.000 1.146 49 E CA -0.136 55.854 56.400 -0.683 0.000 1.096 49 E CB 0.459 29.406 29.700 -1.254 0.000 1.155 49 E HN 0.252 nan 8.360 nan 0.000 0.458 50 Q N 0.527 120.231 119.800 -0.161 0.000 2.135 50 Q HA -0.050 4.288 4.340 -0.004 0.000 0.204 50 Q C 0.145 176.045 176.000 -0.165 0.000 0.981 50 Q CA 0.925 56.598 55.803 -0.216 0.000 0.856 50 Q CB 0.193 28.633 28.738 -0.496 0.000 0.902 50 Q HN 0.262 nan 8.270 nan 0.000 0.425 51 S N 1.055 116.692 115.700 -0.105 0.000 2.536 51 S HA 0.405 4.873 4.470 -0.004 0.000 0.298 51 S C -2.622 171.949 174.600 -0.049 0.000 1.083 51 S CA -1.347 56.805 58.200 -0.079 0.000 0.995 51 S CB 2.281 65.410 63.200 -0.119 0.000 1.058 51 S HN -0.007 nan 8.310 nan 0.000 0.488 52 P HA 0.064 nan 4.420 nan 0.000 0.261 52 P C 0.440 177.804 177.300 0.106 0.000 1.173 52 P CA 0.966 64.059 63.100 -0.012 0.000 0.760 52 P CB 0.182 31.885 31.700 0.005 0.000 0.783 53 A N 2.323 125.151 122.820 0.014 0.000 3.413 53 A HA -0.243 4.075 4.320 -0.004 0.000 0.268 53 A C -0.073 177.550 177.584 0.065 0.000 1.128 53 A CA 1.249 53.339 52.037 0.088 0.000 1.062 53 A CB -2.954 16.102 19.000 0.093 0.000 1.121 53 A HN 0.752 nan 8.150 nan 0.000 0.895 54 H N -1.937 117.102 119.070 -0.052 0.000 2.587 54 H HA 0.545 5.099 4.556 -0.004 0.000 0.325 54 H C -0.669 174.694 175.328 0.058 0.000 1.012 54 H CA -0.144 55.995 56.048 0.152 0.000 1.213 54 H CB 0.526 30.414 29.762 0.210 0.000 1.431 54 H HN 0.456 nan 8.280 nan 0.000 0.492 55 W N 2.541 124.082 121.300 0.401 0.000 2.429 55 W HA 0.543 5.201 4.660 -0.003 0.000 0.314 55 W C -0.315 176.600 176.519 0.661 0.000 1.062 55 W CA -0.652 56.970 57.345 0.462 0.000 1.211 55 W CB 1.409 31.089 29.460 0.368 0.000 1.305 55 W HN 0.516 nan 8.180 nan 0.000 0.476 56 S N 1.942 118.133 115.700 0.818 0.000 2.568 56 S HA 1.010 5.478 4.470 -0.004 0.000 0.293 56 S C -0.264 174.557 174.600 0.368 0.000 1.089 56 S CA -0.623 57.983 58.200 0.675 0.000 0.945 56 S CB 2.395 65.907 63.200 0.521 0.000 1.077 56 S HN 0.924 nan 8.310 nan 0.000 0.485 57 G N -0.054 108.639 108.800 -0.178 0.000 2.340 57 G HA2 0.463 4.421 3.960 -0.004 0.000 0.299 57 G HA3 0.463 4.421 3.960 -0.004 0.000 0.299 57 G C -1.822 172.699 174.900 -0.632 0.000 1.291 57 G CA -0.538 44.177 45.100 -0.641 0.000 0.841 57 G HN 0.995 nan 8.290 nan 0.000 0.500 58 V N 0.736 120.361 119.914 -0.481 0.000 2.432 58 V HA 0.656 4.774 4.120 -0.004 0.000 0.275 58 V C 0.050 176.023 176.094 -0.201 0.000 1.043 58 V CA -0.438 61.746 62.300 -0.192 0.000 0.925 58 V CB 1.111 32.915 31.823 -0.032 0.000 0.985 58 V HN 0.695 nan 8.190 nan 0.000 0.466 59 L N 5.095 126.321 121.223 0.004 0.000 2.457 59 L HA 0.709 5.047 4.340 -0.004 0.000 0.266 59 L C 0.374 177.259 176.870 0.025 0.000 0.979 59 L CA -0.330 54.420 54.840 -0.151 0.000 0.857 59 L CB 1.239 43.102 42.059 -0.327 0.000 1.213 59 L HN 0.963 nan 8.230 nan 0.000 0.418 60 A N 3.514 126.321 122.820 -0.020 0.000 2.876 60 A HA -0.162 4.155 4.320 -0.004 0.000 0.287 60 A C 0.583 178.235 177.584 0.114 0.000 1.455 60 A CA 0.860 52.935 52.037 0.064 0.000 0.744 60 A CB -1.851 17.206 19.000 0.094 0.000 1.041 60 A HN 1.031 nan 8.150 nan 0.000 0.500 61 D N -1.928 118.526 120.400 0.089 0.000 3.012 61 D HA -0.184 4.453 4.640 -0.004 0.000 0.222 61 D C 0.190 176.534 176.300 0.073 0.000 1.167 61 D CA 2.103 56.152 54.000 0.080 0.000 0.854 61 D CB -1.016 39.827 40.800 0.071 0.000 1.107 61 D HN 1.020 nan 8.370 nan 0.000 0.421 62 Q N -0.792 119.078 119.800 0.115 0.000 2.416 62 Q HA 0.553 4.891 4.340 -0.004 0.000 0.281 62 Q C -0.533 175.511 176.000 0.074 0.000 1.067 62 Q CA -0.869 54.965 55.803 0.050 0.000 0.809 62 Q CB 2.893 31.633 28.738 0.002 0.000 1.418 62 Q HN -0.076 nan 8.270 nan 0.000 0.411 63 V N 1.334 121.192 119.914 -0.093 0.000 2.546 63 V HA 0.332 4.450 4.120 -0.004 0.000 0.284 63 V C -0.928 175.166 176.094 0.001 0.000 1.050 63 V CA 0.024 62.225 62.300 -0.165 0.000 0.981 63 V CB 0.190 31.700 31.823 -0.523 0.000 0.990 63 V HN 0.609 nan 8.190 nan 0.000 0.474 64 W N 1.623 122.949 121.300 0.043 0.000 2.975 64 W HA 0.683 5.340 4.660 -0.004 0.000 0.342 64 W C -0.250 176.493 176.519 0.372 0.000 1.168 64 W CA -0.502 56.976 57.345 0.222 0.000 1.141 64 W CB 2.016 31.640 29.460 0.273 0.000 1.445 64 W HN 0.339 nan 8.180 nan 0.000 0.560 65 T N 2.983 117.913 114.554 0.628 0.000 2.881 65 T HA 0.658 5.005 4.350 -0.004 0.000 0.290 65 T C -1.483 173.598 174.700 0.636 0.000 1.000 65 T CA -0.552 61.932 62.100 0.640 0.000 0.978 65 T CB 1.056 70.271 68.868 0.578 0.000 0.997 65 T HN -0.023 nan 8.240 nan 0.000 0.443 66 L N 2.218 123.865 121.223 0.705 0.000 2.381 66 L HA 0.872 5.209 4.340 -0.004 0.000 0.268 66 L C 0.233 177.391 176.870 0.480 0.000 0.997 66 L CA -0.355 54.825 54.840 0.567 0.000 0.818 66 L CB 1.954 44.210 42.059 0.329 0.000 1.310 66 L HN 0.755 nan 8.230 nan 0.000 0.416 67 T N 1.862 116.605 114.554 0.316 0.000 2.821 67 T HA 0.704 5.052 4.350 -0.004 0.000 0.306 67 T C -1.886 172.840 174.700 0.044 0.000 1.313 67 T CA -0.486 61.630 62.100 0.027 0.000 1.012 67 T CB 1.714 70.254 68.868 -0.548 0.000 1.298 67 T HN 0.705 nan 8.240 nan 0.000 0.502 68 Q N 0.616 120.418 119.800 0.003 0.000 2.416 68 Q HA 0.741 5.079 4.340 -0.004 0.000 0.281 68 Q C -0.973 175.049 176.000 0.037 0.000 1.067 68 Q CA -1.028 54.786 55.803 0.018 0.000 0.809 68 Q CB 1.878 30.572 28.738 -0.074 0.000 1.418 68 Q HN 0.698 nan 8.270 nan 0.000 0.411 69 T N -1.852 112.735 114.554 0.055 0.000 2.870 69 T HA 0.319 4.667 4.350 -0.004 0.000 0.277 69 T C 0.795 175.485 174.700 -0.017 0.000 1.000 69 T CA -0.662 61.464 62.100 0.043 0.000 0.982 69 T CB 1.178 70.123 68.868 0.129 0.000 1.249 69 T HN 0.577 nan 8.240 nan 0.000 0.589 70 E N 0.796 120.985 120.200 -0.019 0.000 2.118 70 E HA -0.113 4.235 4.350 -0.004 0.000 0.195 70 E C 2.100 178.665 176.600 -0.058 0.000 0.992 70 E CA 2.120 58.497 56.400 -0.039 0.000 0.804 70 E CB -0.326 29.355 29.700 -0.032 0.000 0.741 70 E HN 0.940 nan 8.360 nan 0.000 0.458 71 E N 0.420 120.586 120.200 -0.057 0.000 2.562 71 E HA 0.073 4.421 4.350 -0.004 0.000 0.214 71 E C 0.445 176.977 176.600 -0.114 0.000 0.979 71 E CA -0.058 56.296 56.400 -0.076 0.000 1.002 71 E CB 0.431 30.097 29.700 -0.056 0.000 1.048 71 E HN -0.045 nan 8.360 nan 0.000 0.488 72 Q N -0.488 119.218 119.800 -0.157 0.000 2.375 72 Q HA 0.564 4.901 4.340 -0.004 0.000 0.271 72 Q C -1.318 174.440 176.000 -0.405 0.000 1.074 72 Q CA -0.992 54.629 55.803 -0.303 0.000 0.808 72 Q CB 2.266 30.741 28.738 -0.439 0.000 1.327 72 Q HN 0.333 nan 8.270 nan 0.000 0.441 73 L N 3.323 124.324 121.223 -0.370 0.000 2.262 73 L HA 0.339 4.677 4.340 -0.004 0.000 0.288 73 L C -0.855 175.861 176.870 -0.256 0.000 1.035 73 L CA -0.090 54.580 54.840 -0.283 0.000 0.820 73 L CB 0.357 42.263 42.059 -0.256 0.000 1.204 73 L HN 0.444 nan 8.230 nan 0.000 0.424 74 H N 4.289 123.405 119.070 0.076 0.000 2.527 74 H HA 0.449 5.003 4.556 -0.003 0.000 0.321 74 H C -0.710 174.935 175.328 0.528 0.000 1.087 74 H CA -0.394 55.806 56.048 0.253 0.000 1.337 74 H CB 1.207 31.023 29.762 0.090 0.000 1.440 74 H HN 0.668 nan 8.280 nan 0.000 0.490 75 C N 2.000 121.706 119.300 0.677 0.000 2.712 75 C HA 0.543 5.001 4.460 -0.004 0.000 0.308 75 C C 0.581 175.683 174.990 0.187 0.000 1.201 75 C CA -0.740 58.593 59.018 0.524 0.000 1.554 75 C CB 1.868 29.881 27.740 0.455 0.000 2.117 75 C HN 0.814 nan 8.230 nan 0.000 0.480 76 T N 1.381 115.816 114.554 -0.197 0.000 2.933 76 T HA 0.704 5.052 4.350 -0.004 0.000 0.305 76 T C -1.152 173.131 174.700 -0.695 0.000 1.092 76 T CA -0.196 61.470 62.100 -0.724 0.000 1.008 76 T CB 1.096 68.979 68.868 -1.642 0.000 1.102 76 T HN 0.609 nan 8.240 nan 0.000 0.469 77 V N 4.352 123.691 119.914 -0.960 0.000 2.715 77 V HA 0.606 4.724 4.120 -0.004 0.000 0.310 77 V C -1.399 174.170 176.094 -0.875 0.000 1.054 77 V CA -0.989 60.609 62.300 -1.170 0.000 0.928 77 V CB 1.419 32.424 31.823 -1.364 0.000 1.007 77 V HN 0.871 nan 8.190 nan 0.000 0.437 78 Y N 2.645 122.619 120.300 -0.544 0.000 2.388 78 Y HA 0.634 5.182 4.550 -0.003 0.000 0.328 78 Y C 0.639 176.344 175.900 -0.325 0.000 0.963 78 Y CA -0.721 57.158 58.100 -0.367 0.000 1.240 78 Y CB 1.023 39.287 38.460 -0.327 0.000 1.118 78 Y HN 0.534 nan 8.280 nan 0.000 0.484 84 Q N 1.357 121.130 119.800 -0.045 0.000 2.311 84 Q HA 0.748 5.086 4.340 -0.004 0.000 0.272 84 Q C 0.245 176.205 176.000 -0.066 0.000 1.012 84 Q CA 0.372 56.147 55.803 -0.046 0.000 0.891 84 Q CB -0.264 28.452 28.738 -0.037 0.000 1.201 84 Q HN 0.932 nan 8.270 nan 0.000 0.391 85 A N 2.906 125.683 122.820 -0.072 0.000 2.545 85 A HA 0.512 4.829 4.320 -0.004 0.000 0.253 85 A C 0.607 178.126 177.584 -0.107 0.000 1.074 85 A CA 0.612 52.585 52.037 -0.107 0.000 0.760 85 A CB -0.470 18.470 19.000 -0.099 0.000 1.005 85 A HN 1.891 nan 8.150 nan 0.000 0.506 86 S N 0.987 116.604 115.700 -0.139 0.000 2.651 86 S HA 0.895 5.362 4.470 -0.004 0.000 0.279 86 S C 0.173 174.680 174.600 -0.154 0.000 1.148 86 S CA -0.219 57.913 58.200 -0.114 0.000 0.837 86 S CB 1.081 64.233 63.200 -0.081 0.000 1.138 86 S HN 1.662 nan 8.310 nan 0.000 0.478 87 R N 0.219 120.658 120.500 -0.102 0.000 2.694 87 R HA 0.652 4.990 4.340 -0.004 0.000 0.268 87 R C -2.855 173.386 176.300 -0.098 0.000 1.061 87 R CA -1.155 54.889 56.100 -0.093 0.000 1.133 87 R CB -1.896 28.400 30.300 -0.006 0.000 1.020 87 R HN 0.705 nan 8.270 nan 0.000 0.475 88 P HA 0.114 nan 4.420 nan 0.000 0.269 88 P C -0.058 177.263 177.300 0.035 0.000 1.215 88 P CA 0.146 63.219 63.100 -0.045 0.000 0.780 88 P CB 0.811 32.582 31.700 0.119 0.000 0.898 89 T N -1.152 113.434 114.554 0.052 0.000 2.927 89 T HA 0.365 4.712 4.350 -0.004 0.000 0.281 89 T C -2.000 172.756 174.700 0.094 0.000 0.998 89 T CA -2.141 59.993 62.100 0.057 0.000 1.019 89 T CB 0.798 69.688 68.868 0.037 0.000 1.061 89 T HN 0.091 nan 8.240 nan 0.000 0.518 90 P HA -0.119 nan 4.420 nan 0.000 0.216 90 P C 0.781 178.131 177.300 0.084 0.000 1.154 90 P CA 1.258 64.402 63.100 0.073 0.000 0.865 90 P CB -0.036 31.695 31.700 0.051 0.000 0.789 91 D N -0.837 119.610 120.400 0.079 0.000 2.084 91 D HA -0.162 4.476 4.640 -0.004 0.000 0.194 91 D C 1.941 178.315 176.300 0.123 0.000 0.990 91 D CA 1.170 55.220 54.000 0.084 0.000 0.826 91 D CB -0.567 40.274 40.800 0.070 0.000 0.971 91 D HN 0.323 nan 8.370 nan 0.000 0.453 92 E N 0.058 120.359 120.200 0.168 0.000 2.077 92 E HA -0.129 4.219 4.350 -0.004 0.000 0.193 92 E C 2.295 179.097 176.600 0.336 0.000 0.989 92 E CA 0.466 57.047 56.400 0.302 0.000 0.800 92 E CB -0.136 29.765 29.700 0.335 0.000 0.746 92 E HN 0.285 nan 8.360 nan 0.000 0.452 93 L N 0.899 122.283 121.223 0.268 0.000 2.131 93 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 93 L C 2.447 179.360 176.870 0.072 0.000 1.092 93 L CA 0.889 55.831 54.840 0.170 0.000 0.759 93 L CB -0.191 41.957 42.059 0.148 0.000 0.903 93 L HN 0.091 nan 8.230 nan 0.000 0.435 94 E N 0.222 120.472 120.200 0.084 0.000 2.204 94 E HA -0.167 4.181 4.350 -0.004 0.000 0.195 94 E C 2.100 178.731 176.600 0.052 0.000 0.990 94 E CA 1.155 57.592 56.400 0.062 0.000 0.821 94 E CB -0.056 29.681 29.700 0.062 0.000 0.750 94 E HN 0.405 nan 8.360 nan 0.000 0.477 95 A N -0.302 122.548 122.820 0.051 0.000 1.930 95 A HA -0.122 4.195 4.320 -0.004 0.000 0.217 95 A C 2.387 179.944 177.584 -0.046 0.000 1.175 95 A CA 1.431 53.481 52.037 0.022 0.000 0.627 95 A CB -0.476 18.561 19.000 0.061 0.000 0.815 95 A HN 0.177 nan 8.150 nan 0.000 0.443 96 V N 0.085 119.921 119.914 -0.130 0.000 2.358 96 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 96 V C 2.585 178.777 176.094 0.164 0.000 1.047 96 V CA 2.058 64.311 62.300 -0.079 0.000 1.035 96 V CB -0.838 30.869 31.823 -0.195 0.000 0.658 96 V HN 0.520 nan 8.190 nan 0.000 0.452 97 R N 0.474 121.032 120.500 0.098 0.000 2.091 97 R HA -0.237 4.101 4.340 -0.004 0.000 0.238 97 R C 2.382 178.759 176.300 0.129 0.000 1.136 97 R CA 1.896 58.065 56.100 0.115 0.000 0.959 97 R CB -0.391 29.947 30.300 0.062 0.000 0.856 97 R HN 0.475 nan 8.270 nan 0.000 0.437 98 K N 0.209 120.669 120.400 0.100 0.000 2.057 98 K HA -0.207 4.110 4.320 -0.004 0.000 0.206 98 K C 1.997 178.651 176.600 0.090 0.000 1.050 98 K CA 1.247 57.588 56.287 0.090 0.000 0.935 98 K CB -0.382 32.164 32.500 0.077 0.000 0.715 98 K HN 0.085 nan 8.250 nan 0.000 0.439 99 Y N 0.117 120.366 120.300 -0.085 0.000 2.165 99 Y HA -0.121 4.426 4.550 -0.005 0.000 0.286 99 Y C 0.965 176.654 175.900 -0.351 0.000 1.155 99 Y CA 1.631 59.584 58.100 -0.246 0.000 1.164 99 Y CB -0.123 38.107 38.460 -0.383 0.000 0.978 99 Y HN 0.078 nan 8.280 nan 0.000 0.513 100 F N 0.632 120.523 119.950 -0.098 0.000 2.692 100 F HA 0.148 4.672 4.527 -0.005 0.000 0.303 100 F C 0.757 176.515 175.800 -0.069 0.000 1.114 100 F CA 0.143 58.032 58.000 -0.185 0.000 1.361 100 F CB -0.531 38.383 39.000 -0.144 0.000 1.063 100 F HN -0.060 nan 8.300 nan 0.000 0.550 101 Q N 0.678 120.543 119.800 0.109 0.000 2.416 101 Q HA -0.242 4.096 4.340 -0.004 0.000 0.319 101 Q C 1.058 177.170 176.000 0.186 0.000 1.318 101 Q CA 0.056 55.964 55.803 0.174 0.000 0.915 101 Q CB -1.553 27.366 28.738 0.303 0.000 1.184 101 Q HN 0.580 nan 8.270 nan 0.000 0.444 102 L N -0.510 120.796 121.223 0.138 0.000 2.549 102 L HA -0.146 4.192 4.340 -0.004 0.000 0.230 102 L C 1.510 178.407 176.870 0.045 0.000 1.162 102 L CA 0.571 55.462 54.840 0.085 0.000 0.834 102 L CB -0.155 41.935 42.059 0.050 0.000 0.947 102 L HN 0.310 nan 8.230 nan 0.000 0.452 103 D N -0.471 119.959 120.400 0.049 0.000 2.317 103 D HA 0.007 4.644 4.640 -0.004 0.000 0.211 103 D C 0.692 176.981 176.300 -0.018 0.000 0.966 103 D CA 0.456 54.462 54.000 0.011 0.000 0.876 103 D CB 0.388 41.197 40.800 0.014 0.000 0.927 103 D HN 0.029 nan 8.370 nan 0.000 0.519 104 V N 1.947 121.864 119.914 0.004 0.000 2.455 104 V HA 0.099 4.217 4.120 -0.004 0.000 0.273 104 V C 0.621 176.669 176.094 -0.077 0.000 1.045 104 V CA -0.302 61.949 62.300 -0.082 0.000 0.976 104 V CB 1.126 32.892 31.823 -0.096 0.000 0.993 104 V HN 0.124 nan 8.190 nan 0.000 0.475 105 T N 3.658 118.123 114.554 -0.148 0.000 2.747 105 T HA 0.282 4.630 4.350 -0.004 0.000 0.301 105 T C 0.855 175.459 174.700 -0.160 0.000 0.952 105 T CA -0.522 61.499 62.100 -0.132 0.000 0.983 105 T CB 0.943 69.725 68.868 -0.142 0.000 0.930 105 T HN 0.330 nan 8.240 nan 0.000 0.494 106 L N 3.559 124.727 121.223 -0.091 0.000 2.131 106 L HA 0.100 4.437 4.340 -0.004 0.000 0.210 106 L C 2.609 179.392 176.870 -0.144 0.000 1.092 106 L CA 2.033 56.834 54.840 -0.065 0.000 0.759 106 L CB -1.120 40.925 42.059 -0.023 0.000 0.903 106 L HN 0.872 nan 8.230 nan 0.000 0.435 107 A N -1.471 121.246 122.820 -0.171 0.000 1.972 107 A HA -0.257 4.061 4.320 -0.004 0.000 0.219 107 A C 2.241 179.773 177.584 -0.088 0.000 1.169 107 A CA 1.662 53.616 52.037 -0.138 0.000 0.635 107 A CB -0.488 18.434 19.000 -0.129 0.000 0.810 107 A HN 0.508 nan 8.150 nan 0.000 0.446 108 Q N -0.255 119.451 119.800 -0.157 0.000 2.083 108 Q HA 0.040 4.378 4.340 -0.004 0.000 0.198 108 Q C 1.892 177.730 176.000 -0.269 0.000 0.969 108 Q CA 1.347 57.040 55.803 -0.182 0.000 0.838 108 Q CB -0.365 28.235 28.738 -0.231 0.000 0.900 108 Q HN 0.675 nan 8.270 nan 0.000 0.436 109 L N -1.192 119.756 121.223 -0.458 0.000 2.072 109 L HA -0.152 4.185 4.340 -0.004 0.000 0.205 109 L C 1.937 178.150 176.870 -1.094 0.000 1.079 109 L CA 0.954 55.202 54.840 -0.988 0.000 0.752 109 L CB -0.498 40.821 42.059 -1.232 0.000 0.906 109 L HN 0.258 nan 8.230 nan 0.000 0.436 110 Y N -0.274 119.666 120.300 -0.600 0.000 2.165 110 Y HA -0.319 4.229 4.550 -0.004 0.000 0.286 110 Y C 2.844 178.709 175.900 -0.058 0.000 1.155 110 Y CA 1.853 59.895 58.100 -0.097 0.000 1.164 110 Y CB -0.761 37.786 38.460 0.145 0.000 0.978 110 Y HN 0.260 nan 8.280 nan 0.000 0.513 111 H N -1.348 117.728 119.070 0.011 0.000 2.290 111 H HA -0.231 4.323 4.556 -0.003 0.000 0.298 111 H C 2.328 177.634 175.328 -0.036 0.000 1.087 111 H CA 2.493 58.544 56.048 0.004 0.000 1.291 111 H CB -0.487 29.256 29.762 -0.031 0.000 1.369 111 H HN 0.403 nan 8.280 nan 0.000 0.492 112 H N -0.463 118.415 119.070 -0.319 0.000 2.293 112 H HA -0.173 4.381 4.556 -0.003 0.000 0.300 112 H C 1.832 177.028 175.328 -0.219 0.000 1.082 112 H CA 2.289 58.139 56.048 -0.331 0.000 1.308 112 H CB -0.595 28.964 29.762 -0.338 0.000 1.375 112 H HN 0.436 nan 8.280 nan 0.000 0.495 113 W N 0.614 121.639 121.300 -0.459 0.000 2.338 113 W HA -0.021 4.637 4.660 -0.002 0.000 0.304 113 W C 2.790 179.027 176.519 -0.470 0.000 1.212 113 W CA 1.240 58.161 57.345 -0.707 0.000 1.264 113 W CB -1.376 27.189 29.460 -1.490 0.000 1.142 113 W HN 0.455 nan 8.180 nan 0.000 0.512 114 G N 0.304 109.078 108.800 -0.044 0.000 2.432 114 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.219 114 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.219 114 G C 1.677 176.583 174.900 0.011 0.000 1.135 114 G CA 1.784 46.970 45.100 0.143 0.000 0.767 114 G HN 0.327 nan 8.290 nan 0.000 0.550 115 S N 0.356 115.958 115.700 -0.163 0.000 2.428 115 S HA -0.048 4.419 4.470 -0.004 0.000 0.230 115 S C 2.105 176.652 174.600 -0.087 0.000 1.014 115 S CA 1.411 59.516 58.200 -0.159 0.000 0.957 115 S CB -0.174 62.850 63.200 -0.294 0.000 0.784 115 S HN 0.699 nan 8.310 nan 0.000 0.499 116 V N -1.792 118.054 119.914 -0.115 0.000 3.621 116 V HA 0.424 4.542 4.120 -0.004 0.000 0.285 116 V C -0.095 176.034 176.094 0.059 0.000 1.346 116 V CA 0.260 62.528 62.300 -0.052 0.000 1.104 116 V CB -0.237 31.507 31.823 -0.130 0.000 0.913 116 V HN 0.348 nan 8.190 nan 0.000 0.432 117 D N 0.291 120.775 120.400 0.140 0.000 2.323 117 D HA 0.241 4.878 4.640 -0.004 0.000 0.242 117 D C 1.107 177.587 176.300 0.300 0.000 1.347 117 D CA 0.577 54.749 54.000 0.288 0.000 0.988 117 D CB 1.769 42.878 40.800 0.515 0.000 1.314 117 D HN 0.086 nan 8.370 nan 0.000 0.564 118 S N 2.819 118.648 115.700 0.214 0.000 2.387 118 S HA -0.281 4.186 4.470 -0.004 0.000 0.230 118 S C 1.714 176.422 174.600 0.180 0.000 1.035 118 S CA 1.493 59.794 58.200 0.168 0.000 1.014 118 S CB -0.470 62.803 63.200 0.121 0.000 0.836 118 S HN 0.685 nan 8.310 nan 0.000 0.466 119 H N -0.551 118.599 119.070 0.133 0.000 2.389 119 H HA -0.090 4.464 4.556 -0.004 0.000 0.299 119 H C 1.971 177.389 175.328 0.151 0.000 1.081 119 H CA 1.637 57.726 56.048 0.067 0.000 1.345 119 H CB -0.568 29.121 29.762 -0.122 0.000 1.393 119 H HN 0.612 nan 8.280 nan 0.000 0.520 120 F N 1.756 121.792 119.950 0.142 0.000 2.134 120 F HA -0.211 4.314 4.527 -0.004 0.000 0.299 120 F C 2.995 178.773 175.800 -0.036 0.000 1.097 120 F CA 1.967 60.006 58.000 0.066 0.000 1.264 120 F CB -0.278 38.828 39.000 0.177 0.000 1.001 120 F HN 0.210 nan 8.300 nan 0.000 0.479 121 Q N 0.503 120.471 119.800 0.281 0.000 2.096 121 Q HA -0.239 4.099 4.340 -0.004 0.000 0.204 121 Q C 2.267 178.275 176.000 0.013 0.000 0.982 121 Q CA 2.408 58.320 55.803 0.182 0.000 0.850 121 Q CB -0.374 28.463 28.738 0.165 0.000 0.901 121 Q HN 0.617 nan 8.270 nan 0.000 0.422 122 E N -0.189 119.976 120.200 -0.058 0.000 2.038 122 E HA -0.159 4.188 4.350 -0.004 0.000 0.195 122 E C 1.941 178.460 176.600 -0.136 0.000 1.000 122 E CA 1.703 58.048 56.400 -0.091 0.000 0.803 122 E CB -1.162 28.469 29.700 -0.116 0.000 0.750 122 E HN 0.315 nan 8.360 nan 0.000 0.448 123 V N 1.101 120.838 119.914 -0.296 0.000 2.295 123 V HA -0.123 3.995 4.120 -0.004 0.000 0.246 123 V C 2.960 178.981 176.094 -0.122 0.000 1.049 123 V CA 1.845 64.006 62.300 -0.231 0.000 1.024 123 V CB -0.898 30.672 31.823 -0.421 0.000 0.648 123 V HN 0.677 nan 8.190 nan 0.000 0.447 124 A N -0.423 122.192 122.820 -0.343 0.000 2.076 124 A HA -0.240 4.078 4.320 -0.004 0.000 0.220 124 A C 2.334 180.006 177.584 0.147 0.000 1.160 124 A CA 2.317 54.257 52.037 -0.162 0.000 0.653 124 A CB -0.696 18.116 19.000 -0.314 0.000 0.801 124 A HN 0.676 nan 8.150 nan 0.000 0.455 125 Q N 0.228 120.070 119.800 0.071 0.000 2.124 125 Q HA -0.169 4.169 4.340 -0.004 0.000 0.202 125 Q C 2.015 178.018 176.000 0.005 0.000 0.977 125 Q CA 1.900 57.741 55.803 0.063 0.000 0.850 125 Q CB -0.751 28.005 28.738 0.029 0.000 0.901 125 Q HN 0.844 nan 8.270 nan 0.000 0.429 126 K N -1.579 118.799 120.400 -0.037 0.000 2.262 126 K HA 0.163 4.481 4.320 -0.004 0.000 0.200 126 K C -0.277 176.016 176.600 -0.511 0.000 1.049 126 K CA 0.277 56.394 56.287 -0.283 0.000 0.979 126 K CB 0.496 32.762 32.500 -0.389 0.000 0.773 126 K HN 0.466 nan 8.250 nan 0.000 0.474 127 F N 2.066 122.022 119.950 0.011 0.000 2.389 127 F HA 0.226 4.751 4.527 -0.004 0.000 0.327 127 F C 0.702 176.592 175.800 0.150 0.000 1.204 127 F CA -0.696 57.327 58.000 0.037 0.000 1.209 127 F CB 0.272 39.266 39.000 -0.010 0.000 1.460 127 F HN -0.099 nan 8.300 nan 0.000 0.537 128 Q N 0.017 119.915 119.800 0.163 0.000 2.256 128 Q HA 0.593 4.931 4.340 -0.004 0.000 0.232 128 Q C 1.217 177.216 176.000 -0.001 0.000 0.965 128 Q CA -0.328 55.505 55.803 0.050 0.000 0.908 128 Q CB 0.761 29.441 28.738 -0.096 0.000 1.209 128 Q HN 1.222 nan 8.270 nan 0.000 0.489 129 G N -1.269 107.440 108.800 -0.151 0.000 2.143 129 G HA2 -0.137 3.820 3.960 -0.004 0.000 0.248 129 G HA3 -0.137 3.820 3.960 -0.004 0.000 0.248 129 G C 0.096 175.017 174.900 0.036 0.000 0.991 129 G CA 0.238 45.291 45.100 -0.078 0.000 0.689 129 G HN 1.473 nan 8.290 nan 0.000 0.522 130 V N 1.989 122.017 119.914 0.191 0.000 2.353 130 V HA 0.590 4.708 4.120 -0.004 0.000 0.264 130 V C 0.862 177.081 176.094 0.209 0.000 1.049 130 V CA 0.242 62.646 62.300 0.172 0.000 0.896 130 V CB 0.479 32.423 31.823 0.203 0.000 1.025 130 V HN 0.751 nan 8.190 nan 0.000 0.475 131 R N 4.982 125.517 120.500 0.058 0.000 2.960 131 R HA 0.767 5.105 4.340 -0.004 0.000 0.249 131 R C -1.458 174.620 176.300 -0.371 0.000 1.192 131 R CA -1.057 55.038 56.100 -0.008 0.000 1.035 131 R CB 1.233 31.593 30.300 0.100 0.000 1.234 131 R HN 0.314 nan 8.270 nan 0.000 0.493 132 L N 2.102 122.778 121.223 -0.912 0.000 2.307 132 L HA 0.436 4.774 4.340 -0.004 0.000 0.284 132 L C -0.049 176.410 176.870 -0.686 0.000 1.023 132 L CA -0.702 53.570 54.840 -0.946 0.000 0.810 132 L CB 1.412 42.579 42.059 -1.486 0.000 1.231 132 L HN 0.586 nan 8.230 nan 0.000 0.423 133 L N 2.808 123.675 121.223 -0.594 0.000 2.417 133 L HA 0.390 4.728 4.340 -0.004 0.000 0.268 133 L C 0.997 177.545 176.870 -0.536 0.000 1.158 133 L CA -0.384 54.009 54.840 -0.745 0.000 0.819 133 L CB 0.205 41.712 42.059 -0.921 0.000 1.112 133 L HN 0.761 nan 8.230 nan 0.000 0.458 134 R N 3.119 123.325 120.500 -0.491 0.000 2.280 134 R HA 0.403 4.740 4.340 -0.004 0.000 0.326 134 R C -0.311 175.921 176.300 -0.113 0.000 1.080 134 R CA -0.513 55.465 56.100 -0.203 0.000 1.002 134 R CB -0.070 30.182 30.300 -0.080 0.000 1.136 134 R HN 0.724 nan 8.270 nan 0.000 0.509 135 Q N 0.436 120.195 119.800 -0.069 0.000 2.199 135 Q HA 0.272 4.609 4.340 -0.004 0.000 0.232 135 Q C -0.843 175.183 176.000 0.043 0.000 0.969 135 Q CA -0.813 55.016 55.803 0.045 0.000 0.925 135 Q CB 1.449 30.207 28.738 0.034 0.000 1.198 135 Q HN 0.790 nan 8.270 nan 0.000 0.494 136 D N 0.153 120.581 120.400 0.048 0.000 2.304 136 D HA 0.086 4.723 4.640 -0.004 0.000 0.250 136 D C -1.864 174.427 176.300 -0.015 0.000 1.107 136 D CA -1.652 52.359 54.000 0.018 0.000 0.885 136 D CB 1.177 41.986 40.800 0.016 0.000 1.192 136 D HN 0.116 nan 8.370 nan 0.000 0.436 137 P HA -0.208 nan 4.420 nan 0.000 0.215 137 P C 1.362 178.656 177.300 -0.009 0.000 1.163 137 P CA 0.853 63.946 63.100 -0.013 0.000 0.894 137 P CB 0.124 31.819 31.700 -0.009 0.000 0.791 138 I N -0.317 120.277 120.570 0.041 0.000 2.127 138 I HA -0.228 3.939 4.170 -0.004 0.000 0.241 138 I C 2.426 178.525 176.117 -0.030 0.000 1.075 138 I CA 1.726 63.118 61.300 0.153 0.000 1.334 138 I CB -1.611 36.545 38.000 0.260 0.000 1.040 138 I HN 0.126 nan 8.210 nan 0.000 0.405 139 E N 0.113 120.054 120.200 -0.431 0.000 2.070 139 E HA -0.292 4.055 4.350 -0.004 0.000 0.197 139 E C 2.515 178.768 176.600 -0.578 0.000 1.004 139 E CA 2.058 57.708 56.400 -1.251 0.000 0.805 139 E CB -0.107 29.077 29.700 -0.860 0.000 0.744 139 E HN 0.510 nan 8.360 nan 0.000 0.451 140 C N 0.077 119.244 119.300 -0.221 0.000 2.432 140 C HA -0.106 4.351 4.460 -0.004 0.000 0.277 140 C C 2.688 177.716 174.990 0.063 0.000 1.249 140 C CA 0.951 59.963 59.018 -0.010 0.000 1.725 140 C CB -1.161 26.631 27.740 0.087 0.000 2.028 140 C HN 0.637 nan 8.230 nan 0.000 0.477 141 L N 0.068 121.268 121.223 -0.038 0.000 1.994 141 L HA -0.040 4.298 4.340 -0.004 0.000 0.208 141 L C 2.076 178.820 176.870 -0.210 0.000 1.071 141 L CA 2.359 57.109 54.840 -0.151 0.000 0.745 141 L CB -0.997 40.857 42.059 -0.342 0.000 0.892 141 L HN 0.355 nan 8.230 nan 0.000 0.431 142 F N -0.769 119.228 119.950 0.078 0.000 2.325 142 F HA -0.085 4.440 4.527 -0.004 0.000 0.299 142 F C 2.493 178.357 175.800 0.106 0.000 1.090 142 F CA 1.121 59.216 58.000 0.158 0.000 1.392 142 F CB -0.582 38.616 39.000 0.331 0.000 1.053 142 F HN 0.050 nan 8.300 nan 0.000 0.521 143 S N -0.127 115.639 115.700 0.111 0.000 2.355 143 S HA -0.136 4.331 4.470 -0.004 0.000 0.222 143 S C 1.781 176.198 174.600 -0.304 0.000 1.031 143 S CA 1.155 59.278 58.200 -0.129 0.000 0.993 143 S CB -0.600 62.454 63.200 -0.243 0.000 0.859 143 S HN 0.294 nan 8.310 nan 0.000 0.453 144 F N 1.188 121.162 119.950 0.041 0.000 2.407 144 F HA 0.155 4.680 4.527 -0.004 0.000 0.299 144 F C 1.947 177.754 175.800 0.011 0.000 1.097 144 F CA 0.345 58.363 58.000 0.029 0.000 1.422 144 F CB -0.308 38.715 39.000 0.039 0.000 1.067 144 F HN 0.145 nan 8.300 nan 0.000 0.539 145 I N -0.987 119.666 120.570 0.138 0.000 2.361 145 I HA -0.313 3.855 4.170 -0.004 0.000 0.251 145 I C 1.879 178.081 176.117 0.142 0.000 1.133 145 I CA 0.898 62.273 61.300 0.126 0.000 1.413 145 I CB -0.414 37.650 38.000 0.107 0.000 1.073 145 I HN 0.228 nan 8.210 nan 0.000 0.424 146 C N 0.325 119.663 119.300 0.063 0.000 2.500 146 C HA -0.032 4.426 4.460 -0.004 0.000 0.273 146 C C 3.013 177.966 174.990 -0.061 0.000 1.428 146 C CA 0.946 59.952 59.018 -0.020 0.000 1.766 146 C CB -1.246 26.437 27.740 -0.096 0.000 1.817 146 C HN 0.623 nan 8.230 nan 0.000 0.543 147 S N 1.239 116.937 115.700 -0.004 0.000 2.446 147 S HA -0.034 4.434 4.470 -0.004 0.000 0.225 147 S C 0.983 175.669 174.600 0.142 0.000 1.016 147 S CA 0.630 58.868 58.200 0.063 0.000 0.943 147 S CB -0.686 62.666 63.200 0.253 0.000 0.786 147 S HN 0.663 nan 8.310 nan 0.000 0.508 148 S N 2.523 118.323 115.700 0.166 0.000 2.558 148 S HA 0.060 4.528 4.470 -0.004 0.000 0.293 148 S C 0.392 175.103 174.600 0.185 0.000 1.292 148 S CA 0.127 58.439 58.200 0.186 0.000 1.063 148 S CB -0.644 62.688 63.200 0.221 0.000 0.831 148 S HN 0.709 nan 8.310 nan 0.000 0.499 149 N N 1.341 120.146 118.700 0.175 0.000 2.714 149 N HA -0.282 4.456 4.740 -0.004 0.000 0.252 149 N C -0.544 175.044 175.510 0.131 0.000 1.014 149 N CA 0.837 53.986 53.050 0.165 0.000 0.735 149 N CB -1.295 37.335 38.487 0.239 0.000 0.924 149 N HN 0.926 nan 8.380 nan 0.000 0.540 150 N N -0.683 118.090 118.700 0.122 0.000 2.825 150 N HA 0.263 5.001 4.740 -0.004 0.000 0.253 150 N C -1.715 173.876 175.510 0.136 0.000 1.426 150 N CA -0.764 52.344 53.050 0.096 0.000 0.851 150 N CB 1.031 39.547 38.487 0.049 0.000 1.470 150 N HN 0.370 nan 8.380 nan 0.000 0.517 151 N N 0.287 119.063 118.700 0.126 0.000 2.430 151 N HA 0.348 5.085 4.740 -0.004 0.000 0.298 151 N C 0.738 176.369 175.510 0.201 0.000 1.130 151 N CA -0.725 52.428 53.050 0.172 0.000 0.894 151 N CB 1.468 40.040 38.487 0.141 0.000 1.209 151 N HN 0.501 nan 8.380 nan 0.000 0.503 152 I N -0.020 120.717 120.570 0.279 0.000 2.236 152 I HA -0.346 3.822 4.170 -0.004 0.000 0.249 152 I C 2.256 178.550 176.117 0.294 0.000 1.102 152 I CA 1.742 63.264 61.300 0.370 0.000 1.365 152 I CB -0.541 37.667 38.000 0.346 0.000 1.051 152 I HN 0.824 nan 8.210 nan 0.000 0.420 153 A N 0.485 123.425 122.820 0.201 0.000 1.873 153 A HA -0.185 4.133 4.320 -0.004 0.000 0.215 153 A C 2.494 180.149 177.584 0.118 0.000 1.186 153 A CA 1.242 53.373 52.037 0.157 0.000 0.616 153 A CB -0.512 18.560 19.000 0.120 0.000 0.823 153 A HN 0.238 nan 8.150 nan 0.000 0.442 154 R N -0.363 120.190 120.500 0.088 0.000 2.070 154 R HA -0.083 4.255 4.340 -0.004 0.000 0.233 154 R C 2.092 178.397 176.300 0.009 0.000 1.137 154 R CA 1.673 57.798 56.100 0.041 0.000 0.945 154 R CB -0.636 29.680 30.300 0.027 0.000 0.845 154 R HN 0.628 nan 8.270 nan 0.000 0.430 155 I N 0.256 120.821 120.570 -0.008 0.000 2.145 155 I HA -0.343 3.825 4.170 -0.004 0.000 0.244 155 I C 2.228 178.256 176.117 -0.147 0.000 1.075 155 I CA 1.848 63.047 61.300 -0.168 0.000 1.332 155 I CB -0.666 37.124 38.000 -0.350 0.000 1.033 155 I HN 0.206 nan 8.210 nan 0.000 0.410 156 T N 0.484 115.086 114.554 0.081 0.000 2.699 156 T HA -0.172 4.176 4.350 -0.004 0.000 0.268 156 T C 1.886 176.638 174.700 0.086 0.000 1.036 156 T CA 1.645 63.862 62.100 0.195 0.000 1.147 156 T CB -0.807 68.228 68.868 0.278 0.000 0.862 156 T HN 0.638 nan 8.240 nan 0.000 0.446 157 G N 0.852 109.681 108.800 0.049 0.000 2.404 157 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.215 157 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.215 157 G C 1.574 176.462 174.900 -0.020 0.000 1.174 157 G CA 0.657 45.767 45.100 0.016 0.000 0.780 157 G HN 0.394 nan 8.290 nan 0.000 0.537 158 M N 0.097 119.673 119.600 -0.041 0.000 2.073 158 M HA -0.117 4.361 4.480 -0.004 0.000 0.258 158 M C 2.672 178.933 176.300 -0.066 0.000 1.070 158 M CA 1.268 56.529 55.300 -0.064 0.000 1.103 158 M CB -0.479 32.069 32.600 -0.087 0.000 1.321 158 M HN 0.096 nan 8.290 nan 0.000 0.405 159 V N 0.213 120.089 119.914 -0.063 0.000 2.490 159 V HA -0.267 3.851 4.120 -0.004 0.000 0.250 159 V C 2.225 178.306 176.094 -0.020 0.000 1.061 159 V CA 2.104 64.391 62.300 -0.020 0.000 1.064 159 V CB -0.891 30.949 31.823 0.029 0.000 0.670 159 V HN 0.544 nan 8.190 nan 0.000 0.461 160 E N 0.252 120.444 120.200 -0.015 0.000 2.047 160 E HA -0.237 4.111 4.350 -0.004 0.000 0.191 160 E C 2.428 178.966 176.600 -0.103 0.000 0.987 160 E CA 1.155 57.533 56.400 -0.036 0.000 0.799 160 E CB -0.010 29.681 29.700 -0.015 0.000 0.752 160 E HN 0.461 nan 8.360 nan 0.000 0.449 161 R N 0.150 120.590 120.500 -0.100 0.000 2.092 161 R HA -0.117 4.221 4.340 -0.004 0.000 0.231 161 R C 2.496 178.689 176.300 -0.178 0.000 1.119 161 R CA 1.128 57.146 56.100 -0.136 0.000 0.970 161 R CB -0.369 29.873 30.300 -0.096 0.000 0.864 161 R HN 0.232 nan 8.270 nan 0.000 0.440 162 L N 0.092 121.230 121.223 -0.143 0.000 1.989 162 L HA -0.239 4.099 4.340 -0.004 0.000 0.211 162 L C 1.871 178.614 176.870 -0.213 0.000 1.071 162 L CA 1.861 56.619 54.840 -0.137 0.000 0.749 162 L CB -0.660 41.304 42.059 -0.159 0.000 0.890 162 L HN 0.202 nan 8.230 nan 0.000 0.431 163 C N -0.438 118.693 119.300 -0.281 0.000 2.440 163 C HA -0.131 4.327 4.460 -0.004 0.000 0.278 163 C C 3.212 177.959 174.990 -0.404 0.000 1.295 163 C CA 1.150 59.983 59.018 -0.308 0.000 1.738 163 C CB -1.528 26.102 27.740 -0.183 0.000 1.987 163 C HN 0.759 nan 8.230 nan 0.000 0.492 164 Q N 0.231 119.726 119.800 -0.509 0.000 2.084 164 Q HA 0.001 4.339 4.340 -0.004 0.000 0.202 164 Q C 2.187 177.729 176.000 -0.762 0.000 0.978 164 Q CA 2.075 57.329 55.803 -0.916 0.000 0.844 164 Q CB -0.866 27.566 28.738 -0.511 0.000 0.898 164 Q HN 0.778 nan 8.270 nan 0.000 0.426 165 A N -1.549 120.923 122.820 -0.579 0.000 2.021 165 A HA 0.365 4.682 4.320 -0.004 0.000 0.216 165 A C 1.542 178.510 177.584 -1.027 0.000 1.163 165 A CA 1.197 52.766 52.037 -0.780 0.000 0.676 165 A CB 0.044 18.442 19.000 -1.004 0.000 0.818 165 A HN 0.604 nan 8.150 nan 0.000 0.453 166 F N -1.197 118.568 119.950 -0.308 0.000 2.746 166 F HA 0.348 4.872 4.527 -0.004 0.000 0.320 166 F C 1.212 176.899 175.800 -0.188 0.000 1.097 166 F CA -0.103 57.757 58.000 -0.233 0.000 1.195 166 F CB 0.556 39.395 39.000 -0.268 0.000 1.056 166 F HN 0.199 nan 8.300 nan 0.000 0.562 167 G N 0.547 109.300 108.800 -0.079 0.000 2.417 167 G HA2 0.547 4.505 3.960 -0.004 0.000 0.334 167 G HA3 0.547 4.505 3.960 -0.004 0.000 0.334 167 G C -2.859 172.130 174.900 0.148 0.000 1.150 167 G CA -1.786 43.318 45.100 0.006 0.000 0.923 167 G HN -0.264 nan 8.290 nan 0.000 0.485 168 P HA 0.091 nan 4.420 nan 0.000 0.265 168 P C -0.008 177.322 177.300 0.050 0.000 1.193 168 P CA -0.105 63.047 63.100 0.087 0.000 0.765 168 P CB 0.530 32.261 31.700 0.052 0.000 0.823 169 R N 3.831 124.297 120.500 -0.057 0.000 2.401 169 R HA 0.189 4.526 4.340 -0.004 0.000 0.299 169 R C 0.387 176.558 176.300 -0.214 0.000 1.064 169 R CA -0.055 55.834 56.100 -0.352 0.000 1.000 169 R CB -0.009 30.146 30.300 -0.241 0.000 0.973 169 R HN 0.495 nan 8.270 nan 0.000 0.438 170 L N 4.471 125.554 121.223 -0.233 0.000 2.814 170 L HA 0.352 4.689 4.340 -0.004 0.000 0.182 170 L C 0.416 177.223 176.870 -0.106 0.000 1.386 170 L CA -0.253 54.520 54.840 -0.111 0.000 1.190 170 L CB -0.181 41.845 42.059 -0.055 0.000 1.399 170 L HN 0.619 nan 8.230 nan 0.000 0.685 171 I N -3.035 117.485 120.570 -0.083 0.000 3.174 171 I HA 0.452 4.620 4.170 -0.004 0.000 0.313 171 I C -0.689 175.404 176.117 -0.039 0.000 1.155 171 I CA -0.626 60.624 61.300 -0.084 0.000 0.977 171 I CB 1.746 39.678 38.000 -0.113 0.000 1.248 171 I HN 0.177 nan 8.210 nan 0.000 0.453 172 Q N 2.384 122.147 119.800 -0.062 0.000 2.333 172 Q HA 0.736 5.074 4.340 -0.004 0.000 0.267 172 Q C -2.027 173.916 176.000 -0.094 0.000 1.012 172 Q CA -0.734 55.044 55.803 -0.041 0.000 0.824 172 Q CB 1.847 30.556 28.738 -0.048 0.000 1.290 172 Q HN 0.820 nan 8.270 nan 0.000 0.449 173 L N 4.277 125.440 121.223 -0.099 0.000 2.381 173 L HA 0.415 4.752 4.340 -0.004 0.000 0.274 173 L C -0.085 176.765 176.870 -0.033 0.000 0.988 173 L CA -0.753 53.945 54.840 -0.236 0.000 0.824 173 L CB 1.714 43.298 42.059 -0.791 0.000 1.263 173 L HN 0.887 nan 8.230 nan 0.000 0.410 174 D N 1.749 122.160 120.400 0.018 0.000 3.452 174 D HA -0.273 4.365 4.640 -0.004 0.000 0.164 174 D C 0.299 176.625 176.300 0.044 0.000 1.074 174 D CA 2.162 56.207 54.000 0.075 0.000 1.069 174 D CB -0.196 40.707 40.800 0.171 0.000 0.527 174 D HN 0.952 nan 8.370 nan 0.000 0.558 175 D N 0.524 120.955 120.400 0.051 0.000 2.388 175 D HA 0.233 4.871 4.640 -0.004 0.000 0.221 175 D C 0.110 176.408 176.300 -0.004 0.000 1.133 175 D CA -0.053 53.956 54.000 0.015 0.000 0.831 175 D CB -0.017 40.788 40.800 0.008 0.000 0.962 175 D HN 0.120 nan 8.370 nan 0.000 0.502 176 V N 0.767 120.688 119.914 0.011 0.000 2.347 176 V HA 0.340 4.457 4.120 -0.004 0.000 0.280 176 V C 0.210 176.209 176.094 -0.158 0.000 1.021 176 V CA -0.557 61.687 62.300 -0.093 0.000 0.847 176 V CB 1.504 33.279 31.823 -0.081 0.000 0.990 176 V HN 0.044 nan 8.190 nan 0.000 0.444 177 T N 5.332 119.780 114.554 -0.177 0.000 2.744 177 T HA 0.532 4.880 4.350 -0.004 0.000 0.291 177 T C -0.581 173.980 174.700 -0.232 0.000 0.957 177 T CA -0.064 61.954 62.100 -0.137 0.000 1.002 177 T CB 0.277 69.106 68.868 -0.064 0.000 0.919 177 T HN 0.399 nan 8.240 nan 0.000 0.468 178 Y N 2.570 122.788 120.300 -0.137 0.000 2.301 178 Y HA 0.347 4.895 4.550 -0.003 0.000 0.325 178 Y C 1.229 176.993 175.900 -0.226 0.000 1.203 178 Y CA -0.405 57.635 58.100 -0.100 0.000 1.255 178 Y CB 0.817 39.204 38.460 -0.123 0.000 1.232 178 Y HN 0.573 nan 8.280 nan 0.000 0.501 179 H N 0.452 119.554 119.070 0.053 0.000 2.690 179 H HA 0.403 4.956 4.556 -0.004 0.000 0.368 179 H C 0.023 175.376 175.328 0.043 0.000 1.150 179 H CA -0.856 55.200 56.048 0.014 0.000 1.174 179 H CB 1.994 31.725 29.762 -0.051 0.000 1.684 179 H HN 0.890 nan 8.280 nan 0.000 0.538 180 G N 0.812 109.698 108.800 0.144 0.000 2.599 180 G HA2 0.225 4.183 3.960 -0.004 0.000 0.264 180 G HA3 0.225 4.183 3.960 -0.004 0.000 0.264 180 G C -0.688 174.305 174.900 0.154 0.000 1.200 180 G CA -0.385 44.799 45.100 0.140 0.000 0.896 180 G HN 0.398 nan 8.290 nan 0.000 0.536 181 F N 1.142 121.132 119.950 0.067 0.000 2.443 181 F HA 0.387 4.912 4.527 -0.003 0.000 0.353 181 F C -1.476 174.354 175.800 0.048 0.000 1.101 181 F CA -1.521 56.515 58.000 0.060 0.000 1.226 181 F CB 0.940 39.981 39.000 0.069 0.000 1.140 181 F HN 0.178 nan 8.300 nan 0.000 0.557 182 P HA 0.045 nan 4.420 nan 0.000 0.268 182 P C -1.040 176.283 177.300 0.038 0.000 1.208 182 P CA -0.094 62.917 63.100 -0.147 0.000 0.777 182 P CB 0.516 32.024 31.700 -0.320 0.000 0.875 183 S N 1.438 117.153 115.700 0.025 0.000 2.681 183 S HA 0.271 4.739 4.470 -0.004 0.000 0.270 183 S C 1.242 175.834 174.600 -0.013 0.000 1.209 183 S CA -0.659 57.575 58.200 0.057 0.000 0.988 183 S CB 0.194 63.427 63.200 0.055 0.000 1.006 183 S HN 0.290 nan 8.310 nan 0.000 0.558 184 L N 0.374 121.618 121.223 0.036 0.000 2.046 184 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 184 L C 2.875 179.727 176.870 -0.030 0.000 1.077 184 L CA 1.317 56.166 54.840 0.014 0.000 0.747 184 L CB -0.694 41.431 42.059 0.109 0.000 0.896 184 L HN 0.676 nan 8.230 nan 0.000 0.432 185 Q N -0.097 119.702 119.800 -0.001 0.000 2.096 185 Q HA -0.177 4.160 4.340 -0.004 0.000 0.204 185 Q C 2.375 178.353 176.000 -0.037 0.000 0.982 185 Q CA 1.985 57.783 55.803 -0.007 0.000 0.850 185 Q CB -0.552 28.195 28.738 0.015 0.000 0.901 185 Q HN 0.516 nan 8.270 nan 0.000 0.422 186 A N 0.152 122.946 122.820 -0.043 0.000 1.902 186 A HA -0.128 4.189 4.320 -0.004 0.000 0.217 186 A C 2.032 179.484 177.584 -0.220 0.000 1.181 186 A CA 1.220 53.229 52.037 -0.046 0.000 0.623 186 A CB -0.696 18.317 19.000 0.022 0.000 0.818 186 A HN 0.353 nan 8.150 nan 0.000 0.443 187 L N -0.985 120.046 121.223 -0.318 0.000 2.201 187 L HA -0.104 4.234 4.340 -0.004 0.000 0.212 187 L C 2.775 179.451 176.870 -0.322 0.000 1.105 187 L CA 0.834 55.380 54.840 -0.490 0.000 0.775 187 L CB -0.358 41.319 42.059 -0.636 0.000 0.913 187 L HN 0.431 nan 8.230 nan 0.000 0.440 188 A N 0.177 122.888 122.820 -0.181 0.000 2.208 188 A HA 0.203 4.521 4.320 -0.004 0.000 0.209 188 A C 1.472 179.008 177.584 -0.079 0.000 1.161 188 A CA 0.485 52.465 52.037 -0.094 0.000 0.782 188 A CB -0.772 18.206 19.000 -0.036 0.000 0.816 188 A HN 0.332 nan 8.150 nan 0.000 0.477 189 G N 0.884 109.626 108.800 -0.097 0.000 2.771 189 G HA2 0.346 4.304 3.960 -0.004 0.000 0.242 189 G HA3 0.346 4.304 3.960 -0.004 0.000 0.242 189 G C -2.268 172.615 174.900 -0.028 0.000 1.233 189 G CA -0.608 44.468 45.100 -0.042 0.000 0.858 189 G HN 0.268 nan 8.290 nan 0.000 0.591 190 P HA 0.181 nan 4.420 nan 0.000 0.271 190 P C -0.329 176.994 177.300 0.038 0.000 1.220 190 P CA 0.130 63.240 63.100 0.017 0.000 0.768 190 P CB 0.833 32.546 31.700 0.022 0.000 0.848 191 E N -0.102 120.115 120.200 0.028 0.000 3.070 191 E HA -0.164 4.184 4.350 -0.004 0.000 0.285 191 E C 0.882 177.533 176.600 0.086 0.000 0.972 191 E CA 0.098 56.527 56.400 0.049 0.000 0.915 191 E CB -2.070 27.663 29.700 0.054 0.000 1.466 191 E HN 0.195 nan 8.360 nan 0.000 0.432 192 V N 0.382 120.307 119.914 0.019 0.000 2.358 192 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 192 V C 2.465 178.546 176.094 -0.022 0.000 1.047 192 V CA 2.450 64.710 62.300 -0.067 0.000 1.035 192 V CB -0.352 31.249 31.823 -0.369 0.000 0.658 192 V HN 0.363 nan 8.190 nan 0.000 0.452 193 E N 0.368 120.552 120.200 -0.027 0.000 2.049 193 E HA -0.289 4.059 4.350 -0.004 0.000 0.198 193 E C 2.274 178.896 176.600 0.036 0.000 1.007 193 E CA 1.671 58.066 56.400 -0.008 0.000 0.809 193 E CB -0.270 29.427 29.700 -0.005 0.000 0.749 193 E HN 0.546 nan 8.360 nan 0.000 0.450 194 A N 1.101 123.953 122.820 0.053 0.000 1.892 194 A HA -0.272 4.045 4.320 -0.004 0.000 0.218 194 A C 2.171 179.827 177.584 0.120 0.000 1.188 194 A CA 2.037 54.110 52.037 0.060 0.000 0.631 194 A CB -1.056 17.968 19.000 0.041 0.000 0.822 194 A HN 0.476 nan 8.150 nan 0.000 0.447 195 H N 0.208 119.313 119.070 0.058 0.000 2.293 195 H HA -0.038 4.516 4.556 -0.004 0.000 0.300 195 H C 1.948 177.327 175.328 0.085 0.000 1.082 195 H CA 1.935 58.041 56.048 0.097 0.000 1.308 195 H CB -0.587 29.318 29.762 0.239 0.000 1.375 195 H HN 0.388 nan 8.280 nan 0.000 0.495 196 L N 0.043 121.382 121.223 0.193 0.000 2.081 196 L HA -0.209 4.128 4.340 -0.004 0.000 0.212 196 L C 2.921 179.816 176.870 0.042 0.000 1.080 196 L CA 1.513 56.388 54.840 0.059 0.000 0.754 196 L CB -0.423 41.620 42.059 -0.027 0.000 0.893 196 L HN 0.216 nan 8.230 nan 0.000 0.433 197 R N 0.521 121.049 120.500 0.047 0.000 2.096 197 R HA -0.163 4.175 4.340 -0.004 0.000 0.235 197 R C 2.236 178.555 176.300 0.032 0.000 1.127 197 R CA 1.343 57.454 56.100 0.018 0.000 0.968 197 R CB 0.025 30.333 30.300 0.014 0.000 0.861 197 R HN 0.256 nan 8.270 nan 0.000 0.440 198 K N 0.027 120.471 120.400 0.074 0.000 2.362 198 K HA -0.041 4.277 4.320 -0.004 0.000 0.200 198 K C 1.430 178.067 176.600 0.061 0.000 1.046 198 K CA 0.688 57.013 56.287 0.063 0.000 0.952 198 K CB 0.163 32.705 32.500 0.070 0.000 0.753 198 K HN 0.239 nan 8.250 nan 0.000 0.466 199 L N -0.362 120.902 121.223 0.068 0.000 2.592 199 L HA 0.134 4.472 4.340 -0.004 0.000 0.227 199 L C 0.857 177.721 176.870 -0.011 0.000 1.127 199 L CA 0.135 54.987 54.840 0.021 0.000 0.884 199 L CB 0.179 42.234 42.059 -0.007 0.000 1.065 199 L HN 0.331 nan 8.230 nan 0.000 0.457 200 G N 0.212 109.005 108.800 -0.012 0.000 2.149 200 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.235 200 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.235 200 G C 0.661 175.523 174.900 -0.064 0.000 1.018 200 G CA -0.044 45.036 45.100 -0.033 0.000 0.728 200 G HN 0.265 nan 8.290 nan 0.000 0.508 201 L N 0.095 121.274 121.223 -0.074 0.000 2.599 201 L HA 0.259 4.597 4.340 -0.004 0.000 0.230 201 L C 2.117 178.868 176.870 -0.198 0.000 1.141 201 L CA 1.002 55.770 54.840 -0.119 0.000 0.877 201 L CB -1.312 40.689 42.059 -0.097 0.000 1.009 201 L HN 1.089 nan 8.230 nan 0.000 0.447 202 G N 1.132 109.836 108.800 -0.160 0.000 2.575 202 G HA2 -0.415 3.542 3.960 -0.004 0.000 0.267 202 G HA3 -0.415 3.542 3.960 -0.004 0.000 0.267 202 G C 0.466 175.229 174.900 -0.228 0.000 1.264 202 G CA 0.628 45.609 45.100 -0.199 0.000 0.935 202 G HN 0.437 nan 8.290 nan 0.000 0.568 203 Y N 0.213 120.426 120.300 -0.146 0.000 2.465 203 Y HA 0.056 4.603 4.550 -0.004 0.000 0.289 203 Y C 2.666 178.262 175.900 -0.507 0.000 1.150 203 Y CA 1.679 59.611 58.100 -0.280 0.000 1.293 203 Y CB -0.532 37.769 38.460 -0.264 0.000 0.977 203 Y HN 0.457 nan 8.280 nan 0.000 0.556 204 R N 0.800 120.974 120.500 -0.544 0.000 2.280 204 R HA 0.061 4.399 4.340 -0.004 0.000 0.207 204 R C 2.449 178.664 176.300 -0.142 0.000 1.043 204 R CA 0.616 56.523 56.100 -0.322 0.000 1.006 204 R CB -0.324 29.872 30.300 -0.173 0.000 0.885 204 R HN 0.524 nan 8.270 nan 0.000 0.467 205 A N 1.836 124.566 122.820 -0.150 0.000 1.865 205 A HA -0.256 4.062 4.320 -0.004 0.000 0.217 205 A C 2.162 179.725 177.584 -0.034 0.000 1.191 205 A CA 1.706 53.700 52.037 -0.072 0.000 0.623 205 A CB -0.484 18.480 19.000 -0.060 0.000 0.826 205 A HN 0.291 nan 8.150 nan 0.000 0.444 206 R N -1.993 118.470 120.500 -0.062 0.000 2.096 206 R HA -0.171 4.167 4.340 -0.004 0.000 0.235 206 R C 1.912 178.301 176.300 0.148 0.000 1.127 206 R CA 1.767 57.873 56.100 0.010 0.000 0.968 206 R CB -0.488 29.805 30.300 -0.012 0.000 0.861 206 R HN 0.520 nan 8.270 nan 0.000 0.440 207 Y N 0.259 120.617 120.300 0.097 0.000 2.165 207 Y HA -0.184 4.364 4.550 -0.004 0.000 0.286 207 Y C 2.385 178.370 175.900 0.141 0.000 1.155 207 Y CA 0.819 58.985 58.100 0.110 0.000 1.164 207 Y CB -0.889 37.645 38.460 0.124 0.000 0.978 207 Y HN -0.090 nan 8.280 nan 0.000 0.513 208 V N -0.988 119.112 119.914 0.311 0.000 2.261 208 V HA -0.277 3.840 4.120 -0.004 0.000 0.246 208 V C 2.584 178.806 176.094 0.215 0.000 1.047 208 V CA 2.027 64.525 62.300 0.330 0.000 1.015 208 V CB -1.095 30.823 31.823 0.159 0.000 0.642 208 V HN 0.421 nan 8.190 nan 0.000 0.446 209 S N -0.057 115.687 115.700 0.073 0.000 2.351 209 S HA -0.214 4.254 4.470 -0.004 0.000 0.220 209 S C 2.165 176.810 174.600 0.076 0.000 1.035 209 S CA 1.825 60.031 58.200 0.009 0.000 1.031 209 S CB -0.480 62.708 63.200 -0.020 0.000 0.928 209 S HN 0.608 nan 8.310 nan 0.000 0.433 210 A N 0.459 123.348 122.820 0.114 0.000 1.940 210 A HA -0.053 4.265 4.320 -0.004 0.000 0.219 210 A C 2.451 180.109 177.584 0.123 0.000 1.176 210 A CA 2.223 54.327 52.037 0.111 0.000 0.631 210 A CB -1.145 17.936 19.000 0.135 0.000 0.814 210 A HN 0.569 nan 8.150 nan 0.000 0.446 211 S N -0.716 115.098 115.700 0.190 0.000 2.387 211 S HA 0.080 4.547 4.470 -0.004 0.000 0.226 211 S C 2.293 177.058 174.600 0.275 0.000 1.026 211 S CA 0.948 59.264 58.200 0.194 0.000 0.972 211 S CB -0.360 62.944 63.200 0.173 0.000 0.814 211 S HN 0.783 nan 8.310 nan 0.000 0.477 212 A N 2.121 125.151 122.820 0.350 0.000 1.858 212 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 212 A C 2.125 179.787 177.584 0.132 0.000 1.190 212 A CA 1.418 53.618 52.037 0.271 0.000 0.617 212 A CB -0.518 18.494 19.000 0.019 0.000 0.827 212 A HN 0.433 nan 8.150 nan 0.000 0.443 213 R N -0.538 120.006 120.500 0.073 0.000 2.081 213 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 213 R C 2.466 178.776 176.300 0.016 0.000 1.131 213 R CA 1.193 57.312 56.100 0.033 0.000 0.960 213 R CB -0.517 29.794 30.300 0.018 0.000 0.856 213 R HN 0.518 nan 8.270 nan 0.000 0.436 214 A N 1.230 124.061 122.820 0.018 0.000 1.940 214 A HA -0.155 4.162 4.320 -0.004 0.000 0.219 214 A C 2.136 179.662 177.584 -0.097 0.000 1.176 214 A CA 1.316 53.329 52.037 -0.041 0.000 0.631 214 A CB -0.472 18.506 19.000 -0.038 0.000 0.814 214 A HN 0.201 nan 8.150 nan 0.000 0.446 215 I N -1.438 119.116 120.570 -0.026 0.000 2.286 215 I HA -0.158 4.010 4.170 -0.004 0.000 0.245 215 I C 2.256 178.367 176.117 -0.011 0.000 1.104 215 I CA 0.746 62.028 61.300 -0.031 0.000 1.397 215 I CB -0.174 37.932 38.000 0.175 0.000 1.072 215 I HN 0.244 nan 8.210 nan 0.000 0.417 216 L N 0.358 121.598 121.223 0.028 0.000 2.209 216 L HA -0.060 4.277 4.340 -0.004 0.000 0.207 216 L C 1.926 178.791 176.870 -0.008 0.000 1.094 216 L CA 1.782 56.638 54.840 0.027 0.000 0.790 216 L CB -0.393 41.690 42.059 0.041 0.000 0.932 216 L HN 0.192 nan 8.230 nan 0.000 0.447 217 E N -1.494 118.690 120.200 -0.028 0.000 2.498 217 E HA 0.064 4.411 4.350 -0.004 0.000 0.203 217 E C 0.703 177.263 176.600 -0.066 0.000 1.013 217 E CA 0.148 56.526 56.400 -0.036 0.000 0.927 217 E CB 0.491 30.177 29.700 -0.023 0.000 1.012 217 E HN 0.512 nan 8.360 nan 0.000 0.482 218 E N -0.351 119.780 120.200 -0.115 0.000 2.617 218 E HA 0.057 4.405 4.350 -0.004 0.000 0.208 218 E C 1.130 177.576 176.600 -0.257 0.000 0.888 218 E CA 0.066 56.373 56.400 -0.156 0.000 1.485 218 E CB 0.636 30.244 29.700 -0.152 0.000 1.482 218 E HN -0.065 nan 8.360 nan 0.000 0.813 219 Q N -0.228 119.352 119.800 -0.366 0.000 2.217 219 Q HA 0.222 4.559 4.340 -0.004 0.000 0.217 219 Q C 0.904 176.699 176.000 -0.342 0.000 0.844 219 Q CA 0.731 56.146 55.803 -0.647 0.000 0.957 219 Q CB 1.803 29.666 28.738 -1.458 0.000 1.127 219 Q HN 0.378 nan 8.270 nan 0.000 0.503 220 G N 0.347 109.070 108.800 -0.128 0.000 2.157 220 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.239 220 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.239 220 G C 0.615 175.564 174.900 0.082 0.000 0.982 220 G CA 0.192 45.296 45.100 0.006 0.000 0.650 220 G HN 0.780 nan 8.290 nan 0.000 0.527 221 G N -1.111 107.739 108.800 0.083 0.000 2.642 221 G HA2 0.027 3.984 3.960 -0.004 0.000 0.231 221 G HA3 0.027 3.984 3.960 -0.004 0.000 0.231 221 G C 0.817 175.852 174.900 0.224 0.000 1.338 221 G CA 0.270 45.453 45.100 0.138 0.000 0.883 221 G HN 1.513 nan 8.290 nan 0.000 0.570 222 L N 0.520 121.851 121.223 0.180 0.000 2.064 222 L HA -0.025 4.312 4.340 -0.004 0.000 0.216 222 L C 3.368 180.334 176.870 0.160 0.000 1.077 222 L CA 3.539 58.482 54.840 0.172 0.000 0.766 222 L CB -1.180 40.956 42.059 0.128 0.000 0.890 222 L HN 1.607 nan 8.230 nan 0.000 0.435 223 A N -1.510 121.401 122.820 0.151 0.000 1.917 223 A HA -0.315 4.003 4.320 -0.004 0.000 0.219 223 A C 2.119 179.798 177.584 0.158 0.000 1.182 223 A CA 1.923 54.037 52.037 0.129 0.000 0.633 223 A CB -1.463 17.608 19.000 0.118 0.000 0.819 223 A HN 0.745 nan 8.150 nan 0.000 0.448 224 W N 0.354 121.671 121.300 0.029 0.000 2.333 224 W HA -0.177 4.481 4.660 -0.003 0.000 0.316 224 W C 1.911 178.442 176.519 0.021 0.000 1.215 224 W CA 1.884 59.242 57.345 0.023 0.000 1.278 224 W CB -0.567 28.906 29.460 0.021 0.000 1.154 224 W HN 0.274 nan 8.180 nan 0.000 0.486 225 L N 0.428 121.645 121.223 -0.011 0.000 1.970 225 L HA -0.311 4.027 4.340 -0.004 0.000 0.212 225 L C 2.681 179.426 176.870 -0.209 0.000 1.071 225 L CA 2.181 56.866 54.840 -0.259 0.000 0.751 225 L CB -0.813 41.251 42.059 0.008 0.000 0.889 225 L HN 0.115 nan 8.230 nan 0.000 0.432 226 Q N -0.935 118.825 119.800 -0.067 0.000 2.181 226 Q HA -0.289 4.048 4.340 -0.004 0.000 0.205 226 Q C 2.314 178.272 176.000 -0.071 0.000 0.980 226 Q CA 1.995 57.770 55.803 -0.047 0.000 0.862 226 Q CB -0.317 28.425 28.738 0.007 0.000 0.905 226 Q HN 0.713 nan 8.270 nan 0.000 0.429 227 Q N 0.521 120.270 119.800 -0.085 0.000 2.226 227 Q HA -0.128 4.210 4.340 -0.004 0.000 0.204 227 Q C 1.953 177.881 176.000 -0.119 0.000 0.975 227 Q CA 1.288 57.045 55.803 -0.077 0.000 0.866 227 Q CB -0.626 28.082 28.738 -0.051 0.000 0.915 227 Q HN 0.250 nan 8.270 nan 0.000 0.440 228 L N 0.795 121.893 121.223 -0.209 0.000 2.187 228 L HA -0.134 4.204 4.340 -0.004 0.000 0.213 228 L C 2.500 179.305 176.870 -0.109 0.000 1.100 228 L CA 1.635 56.354 54.840 -0.203 0.000 0.765 228 L CB -0.591 41.281 42.059 -0.313 0.000 0.904 228 L HN 0.472 nan 8.230 nan 0.000 0.437 229 R N -0.373 120.077 120.500 -0.085 0.000 2.193 229 R HA -0.158 4.180 4.340 -0.004 0.000 0.229 229 R C 1.601 177.883 176.300 -0.030 0.000 1.110 229 R CA 1.009 57.081 56.100 -0.047 0.000 0.988 229 R CB -0.170 30.110 30.300 -0.032 0.000 0.871 229 R HN 0.403 nan 8.270 nan 0.000 0.458 230 E N -0.065 120.116 120.200 -0.032 0.000 2.415 230 E HA 0.098 4.446 4.350 -0.004 0.000 0.197 230 E C 0.173 176.763 176.600 -0.016 0.000 1.007 230 E CA 0.002 56.392 56.400 -0.018 0.000 0.890 230 E CB 0.548 30.240 29.700 -0.012 0.000 0.891 230 E HN 0.061 nan 8.360 nan 0.000 0.496 231 S N 0.286 115.970 115.700 -0.028 0.000 2.634 231 S HA 0.253 4.721 4.470 -0.004 0.000 0.261 231 S C 0.315 174.916 174.600 0.002 0.000 1.271 231 S CA -0.521 57.667 58.200 -0.020 0.000 0.985 231 S CB 0.919 64.093 63.200 -0.044 0.000 0.968 231 S HN 0.272 nan 8.310 nan 0.000 0.568 232 S N 0.317 116.025 115.700 0.013 0.000 2.610 232 S HA 0.247 4.715 4.470 -0.004 0.000 0.273 232 S C 0.776 175.428 174.600 0.086 0.000 1.274 232 S CA -0.554 57.672 58.200 0.043 0.000 1.023 232 S CB 0.156 63.373 63.200 0.028 0.000 0.962 232 S HN 0.690 nan 8.310 nan 0.000 0.523 233 Y N 2.255 122.541 120.300 -0.024 0.000 2.102 233 Y HA -0.196 4.351 4.550 -0.004 0.000 0.280 233 Y C 1.904 177.810 175.900 0.010 0.000 1.178 233 Y CA 2.559 60.651 58.100 -0.014 0.000 1.146 233 Y CB -1.027 37.418 38.460 -0.026 0.000 0.968 233 Y HN 0.827 nan 8.280 nan 0.000 0.504 234 E N 0.393 120.481 120.200 -0.188 0.000 2.097 234 E HA -0.188 4.160 4.350 -0.004 0.000 0.196 234 E C 2.154 178.679 176.600 -0.125 0.000 1.000 234 E CA 1.746 57.983 56.400 -0.272 0.000 0.804 234 E CB -0.260 29.347 29.700 -0.154 0.000 0.740 234 E HN 0.543 nan 8.360 nan 0.000 0.454 235 E N 0.220 120.390 120.200 -0.050 0.000 2.015 235 E HA -0.130 4.218 4.350 -0.004 0.000 0.191 235 E C 2.148 178.739 176.600 -0.015 0.000 0.991 235 E CA 1.156 57.544 56.400 -0.019 0.000 0.802 235 E CB -0.581 29.113 29.700 -0.010 0.000 0.759 235 E HN 0.256 nan 8.360 nan 0.000 0.447 236 A N 2.072 124.883 122.820 -0.016 0.000 1.873 236 A HA -0.269 4.048 4.320 -0.004 0.000 0.218 236 A C 2.180 179.753 177.584 -0.020 0.000 1.193 236 A CA 2.099 54.111 52.037 -0.042 0.000 0.629 236 A CB -1.091 17.907 19.000 -0.003 0.000 0.826 236 A HN 0.373 nan 8.150 nan 0.000 0.447 237 H N -0.063 118.963 119.070 -0.073 0.000 2.422 237 H HA -0.105 4.449 4.556 -0.004 0.000 0.298 237 H C 2.035 177.321 175.328 -0.070 0.000 1.098 237 H CA 2.003 58.002 56.048 -0.082 0.000 1.315 237 H CB -0.094 29.539 29.762 -0.215 0.000 1.382 237 H HN 0.600 nan 8.280 nan 0.000 0.523 238 K N 0.059 120.510 120.400 0.085 0.000 2.031 238 K HA -0.055 4.262 4.320 -0.004 0.000 0.205 238 K C 2.396 179.031 176.600 0.058 0.000 1.049 238 K CA 0.940 57.271 56.287 0.074 0.000 0.939 238 K CB -0.079 32.449 32.500 0.047 0.000 0.717 238 K HN 0.218 nan 8.250 nan 0.000 0.438 239 A N 1.664 124.525 122.820 0.068 0.000 1.873 239 A HA -0.185 4.133 4.320 -0.004 0.000 0.218 239 A C 2.154 179.873 177.584 0.226 0.000 1.193 239 A CA 1.613 53.767 52.037 0.195 0.000 0.629 239 A CB -0.884 18.180 19.000 0.106 0.000 0.826 239 A HN 0.338 nan 8.150 nan 0.000 0.447 240 L N -0.848 120.394 121.223 0.032 0.000 2.079 240 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 240 L C 2.539 179.398 176.870 -0.018 0.000 1.081 240 L CA 1.142 55.985 54.840 0.005 0.000 0.752 240 L CB -0.689 41.285 42.059 -0.143 0.000 0.896 240 L HN 0.492 nan 8.230 nan 0.000 0.433 241 C N -0.169 119.083 119.300 -0.079 0.000 2.430 241 C HA -0.099 4.359 4.460 -0.004 0.000 0.288 241 C C 2.656 177.634 174.990 -0.021 0.000 1.448 241 C CA 0.339 59.311 59.018 -0.076 0.000 1.784 241 C CB -1.036 26.667 27.740 -0.062 0.000 1.776 241 C HN 0.432 nan 8.230 nan 0.000 0.547 242 I N 0.290 120.879 120.570 0.031 0.000 2.252 242 I HA -0.100 4.068 4.170 -0.004 0.000 0.245 242 I C 1.030 177.142 176.117 -0.008 0.000 1.102 242 I CA 0.850 62.163 61.300 0.022 0.000 1.385 242 I CB -0.248 37.781 38.000 0.048 0.000 1.064 242 I HN 0.212 nan 8.210 nan 0.000 0.414 243 L N 2.113 123.342 121.223 0.011 0.000 2.485 243 L HA 0.093 4.431 4.340 -0.004 0.000 0.275 243 L C -2.179 174.649 176.870 -0.070 0.000 1.207 243 L CA -1.655 53.175 54.840 -0.016 0.000 0.855 243 L CB -0.641 41.422 42.059 0.007 0.000 1.114 243 L HN -0.172 nan 8.230 nan 0.000 0.485 244 P HA 0.094 nan 4.420 nan 0.000 0.271 244 P C 0.727 177.822 177.300 -0.341 0.000 1.220 244 P CA 0.574 63.588 63.100 -0.144 0.000 0.768 244 P CB 1.001 32.712 31.700 0.019 0.000 0.848 245 G N 1.677 110.024 108.800 -0.756 0.000 2.217 245 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.246 245 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.246 245 G C -0.023 174.683 174.900 -0.323 0.000 0.990 245 G CA -0.175 44.373 45.100 -0.921 0.000 0.627 245 G HN 0.513 nan 8.290 nan 0.000 0.522 246 V N 1.905 121.686 119.914 -0.222 0.000 2.318 246 V HA 0.694 4.811 4.120 -0.004 0.000 0.271 246 V C 1.120 177.145 176.094 -0.116 0.000 1.030 246 V CA 0.165 62.386 62.300 -0.132 0.000 0.844 246 V CB 0.758 32.513 31.823 -0.114 0.000 1.015 246 V HN 0.672 nan 8.190 nan 0.000 0.460 247 G N 3.003 111.754 108.800 -0.081 0.000 2.702 247 G HA2 0.399 4.356 3.960 -0.004 0.000 0.254 247 G HA3 0.399 4.356 3.960 -0.004 0.000 0.254 247 G C 1.120 175.998 174.900 -0.037 0.000 1.380 247 G CA 0.440 45.513 45.100 -0.045 0.000 1.042 247 G HN 0.621 nan 8.290 nan 0.000 0.557 248 T N -1.264 113.317 114.554 0.046 0.000 2.867 248 T HA -0.083 4.265 4.350 -0.004 0.000 0.268 248 T C 2.009 176.803 174.700 0.158 0.000 1.057 248 T CA 1.372 63.575 62.100 0.171 0.000 1.136 248 T CB -0.060 68.946 68.868 0.230 0.000 0.874 248 T HN 0.333 nan 8.240 nan 0.000 0.466 249 K N 1.371 121.819 120.400 0.079 0.000 1.984 249 K HA 0.009 4.326 4.320 -0.004 0.000 0.209 249 K C 2.315 178.896 176.600 -0.032 0.000 1.046 249 K CA 1.173 57.487 56.287 0.045 0.000 0.934 249 K CB -0.869 31.662 32.500 0.053 0.000 0.717 249 K HN 0.339 nan 8.250 nan 0.000 0.438 250 V N 1.892 121.786 119.914 -0.034 0.000 2.392 250 V HA -0.254 3.864 4.120 -0.004 0.000 0.249 250 V C 2.607 178.628 176.094 -0.121 0.000 1.059 250 V CA 1.993 64.255 62.300 -0.062 0.000 1.051 250 V CB -0.872 30.950 31.823 -0.001 0.000 0.658 250 V HN 0.440 nan 8.190 nan 0.000 0.455 251 A N -0.535 122.193 122.820 -0.154 0.000 1.933 251 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 251 A C 2.073 179.582 177.584 -0.126 0.000 1.175 251 A CA 1.884 53.764 52.037 -0.263 0.000 0.628 251 A CB -0.509 18.087 19.000 -0.673 0.000 0.814 251 A HN 0.530 nan 8.150 nan 0.000 0.444 252 D N -0.505 119.902 120.400 0.011 0.000 2.117 252 D HA -0.107 4.531 4.640 -0.004 0.000 0.198 252 D C 2.057 178.292 176.300 -0.108 0.000 0.982 252 D CA 1.292 55.357 54.000 0.108 0.000 0.828 252 D CB -0.403 40.480 40.800 0.138 0.000 0.967 252 D HN 0.420 nan 8.370 nan 0.000 0.464 253 C N 0.680 119.818 119.300 -0.269 0.000 2.413 253 C HA -0.108 4.350 4.460 -0.004 0.000 0.276 253 C C 2.865 177.618 174.990 -0.395 0.000 1.248 253 C CA 0.169 58.861 59.018 -0.543 0.000 1.742 253 C CB -0.962 26.093 27.740 -1.142 0.000 2.017 253 C HN 0.344 nan 8.230 nan 0.000 0.481 254 I N -0.060 120.369 120.570 -0.235 0.000 2.179 254 I HA -0.230 3.938 4.170 -0.004 0.000 0.242 254 I C 2.601 178.667 176.117 -0.085 0.000 1.088 254 I CA 1.421 62.664 61.300 -0.096 0.000 1.357 254 I CB -0.636 37.323 38.000 -0.068 0.000 1.051 254 I HN 0.379 nan 8.210 nan 0.000 0.409 255 C N 0.430 119.693 119.300 -0.062 0.000 2.413 255 C HA -0.184 4.274 4.460 -0.004 0.000 0.276 255 C C 2.790 177.726 174.990 -0.089 0.000 1.236 255 C CA 0.717 59.720 59.018 -0.024 0.000 1.735 255 C CB -1.025 26.786 27.740 0.117 0.000 2.031 255 C HN 0.517 nan 8.230 nan 0.000 0.474 256 L N 0.430 121.569 121.223 -0.140 0.000 2.017 256 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 256 L C 2.257 179.032 176.870 -0.158 0.000 1.073 256 L CA 2.121 56.859 54.840 -0.170 0.000 0.745 256 L CB -0.506 41.423 42.059 -0.218 0.000 0.894 256 L HN 0.309 nan 8.230 nan 0.000 0.432 257 M N -1.921 117.578 119.600 -0.167 0.000 2.510 257 M HA 0.176 4.654 4.480 -0.004 0.000 0.256 257 M C 1.584 177.834 176.300 -0.083 0.000 1.132 257 M CA 0.883 56.094 55.300 -0.148 0.000 1.105 257 M CB 0.109 32.642 32.600 -0.113 0.000 1.375 257 M HN 0.398 nan 8.290 nan 0.000 0.477 258 A N -0.510 122.278 122.820 -0.053 0.000 2.242 258 A HA 0.361 4.679 4.320 -0.004 0.000 0.205 258 A C 1.313 178.877 177.584 -0.034 0.000 1.353 258 A CA -0.162 51.857 52.037 -0.031 0.000 1.005 258 A CB 0.327 19.320 19.000 -0.010 0.000 1.127 258 A HN 0.352 nan 8.150 nan 0.000 0.498 259 L N 0.346 121.543 121.223 -0.044 0.000 2.741 259 L HA 0.202 4.539 4.340 -0.004 0.000 0.237 259 L C -0.525 176.325 176.870 -0.032 0.000 1.178 259 L CA -0.156 54.658 54.840 -0.043 0.000 0.973 259 L CB -0.056 41.971 42.059 -0.053 0.000 1.255 259 L HN 0.195 nan 8.230 nan 0.000 0.498 260 D N 0.829 121.215 120.400 -0.024 0.000 2.751 260 D HA -0.145 4.492 4.640 -0.004 0.000 0.233 260 D C -0.013 176.255 176.300 -0.053 0.000 1.149 260 D CA 0.862 54.855 54.000 -0.010 0.000 0.682 260 D CB -0.564 40.236 40.800 0.002 0.000 1.068 260 D HN 0.241 nan 8.370 nan 0.000 0.429 261 K N 0.455 120.801 120.400 -0.091 0.000 2.360 261 K HA 0.202 4.520 4.320 -0.004 0.000 0.235 261 K C -1.434 175.016 176.600 -0.250 0.000 1.077 261 K CA -1.631 54.544 56.287 -0.188 0.000 1.035 261 K CB 1.170 33.534 32.500 -0.227 0.000 1.623 261 K HN 0.098 nan 8.250 nan 0.000 0.462 262 P HA -0.194 nan 4.420 nan 0.000 0.228 262 P C 0.796 177.956 177.300 -0.232 0.000 1.151 262 P CA 1.080 64.057 63.100 -0.204 0.000 0.770 262 P CB 0.456 31.719 31.700 -0.729 0.000 0.786 263 Q N -0.431 119.171 119.800 -0.331 0.000 2.392 263 Q HA 0.141 4.479 4.340 -0.004 0.000 0.203 263 Q C 0.699 176.480 176.000 -0.365 0.000 0.917 263 Q CA 0.074 55.718 55.803 -0.265 0.000 0.939 263 Q CB -0.455 28.157 28.738 -0.211 0.000 1.063 263 Q HN 0.039 nan 8.270 nan 0.000 0.516 264 A N 1.357 123.821 122.820 -0.594 0.000 2.488 264 A HA 0.413 4.731 4.320 -0.004 0.000 0.249 264 A C -0.347 177.115 177.584 -0.202 0.000 1.083 264 A CA -0.278 51.419 52.037 -0.568 0.000 0.768 264 A CB 0.620 19.291 19.000 -0.548 0.000 1.017 264 A HN 0.156 nan 8.150 nan 0.000 0.496 265 V N 6.222 126.093 119.914 -0.071 0.000 2.305 265 V HA 0.247 4.365 4.120 -0.004 0.000 0.275 265 V C -2.395 173.686 176.094 -0.022 0.000 1.020 265 V CA -1.407 60.867 62.300 -0.042 0.000 0.811 265 V CB 1.286 33.127 31.823 0.029 0.000 1.031 265 V HN 0.783 nan 8.190 nan 0.000 0.439 266 P HA 0.097 nan 4.420 nan 0.000 0.262 266 P C -0.530 176.764 177.300 -0.009 0.000 1.199 266 P CA 0.280 63.335 63.100 -0.074 0.000 0.763 266 P CB 0.584 32.161 31.700 -0.204 0.000 0.790 267 V N 5.258 125.211 119.914 0.066 0.000 2.334 267 V HA 0.363 4.481 4.120 -0.004 0.000 0.281 267 V C 0.364 176.574 176.094 0.194 0.000 1.016 267 V CA -0.146 62.240 62.300 0.142 0.000 0.832 267 V CB 0.898 32.823 31.823 0.170 0.000 0.999 267 V HN 0.574 nan 8.190 nan 0.000 0.439 268 Q N 4.284 124.225 119.800 0.235 0.000 2.991 268 Q HA 0.406 4.744 4.340 -0.004 0.000 0.322 268 Q C 0.980 177.113 176.000 0.222 0.000 0.978 268 Q CA -0.427 55.504 55.803 0.213 0.000 0.787 268 Q CB 1.188 30.050 28.738 0.206 0.000 1.492 268 Q HN 0.224 nan 8.270 nan 0.000 0.498 269 V N 1.052 121.011 119.914 0.075 0.000 2.313 269 V HA -0.325 3.792 4.120 -0.004 0.000 0.253 269 V C 2.257 178.268 176.094 -0.138 0.000 1.070 269 V CA 2.824 65.053 62.300 -0.119 0.000 1.057 269 V CB -0.716 30.989 31.823 -0.197 0.000 0.653 269 V HN 0.735 nan 8.190 nan 0.000 0.450 270 H N -1.142 118.017 119.070 0.147 0.000 2.321 270 H HA -0.095 4.459 4.556 -0.004 0.000 0.300 270 H C 2.373 177.819 175.328 0.197 0.000 1.087 270 H CA 2.084 58.233 56.048 0.168 0.000 1.319 270 H CB -0.342 29.478 29.762 0.097 0.000 1.379 270 H HN 0.367 nan 8.280 nan 0.000 0.501 271 M N -0.972 118.837 119.600 0.349 0.000 2.279 271 M HA -0.168 4.309 4.480 -0.004 0.000 0.264 271 M C 2.068 178.487 176.300 0.198 0.000 1.062 271 M CA 0.721 56.153 55.300 0.221 0.000 1.099 271 M CB -1.177 31.499 32.600 0.127 0.000 1.394 271 M HN 0.301 nan 8.290 nan 0.000 0.426 272 W N 0.146 121.471 121.300 0.040 0.000 2.409 272 W HA -0.133 4.525 4.660 -0.004 0.000 0.299 272 W C 2.603 179.155 176.519 0.055 0.000 1.203 272 W CA 1.274 58.615 57.345 -0.007 0.000 1.298 272 W CB -0.507 28.889 29.460 -0.107 0.000 1.127 272 W HN 0.321 nan 8.180 nan 0.000 0.528 273 H N -0.439 118.819 119.070 0.313 0.000 2.326 273 H HA -0.093 4.461 4.556 -0.004 0.000 0.301 273 H C 2.247 177.686 175.328 0.185 0.000 1.081 273 H CA 1.811 57.985 56.048 0.210 0.000 1.334 273 H CB -0.896 28.952 29.762 0.143 0.000 1.385 273 H HN 0.161 nan 8.280 nan 0.000 0.504 274 I N 0.553 121.325 120.570 0.337 0.000 2.163 274 I HA -0.273 3.895 4.170 -0.004 0.000 0.243 274 I C 2.771 179.110 176.117 0.370 0.000 1.085 274 I CA 1.106 62.592 61.300 0.310 0.000 1.347 274 I CB -0.368 37.816 38.000 0.306 0.000 1.044 274 I HN 0.164 nan 8.210 nan 0.000 0.408 275 A N 0.122 123.137 122.820 0.325 0.000 1.908 275 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 275 A C 2.263 179.958 177.584 0.184 0.000 1.181 275 A CA 1.732 53.896 52.037 0.211 0.000 0.627 275 A CB -0.617 18.223 19.000 -0.267 0.000 0.818 275 A HN 0.494 nan 8.150 nan 0.000 0.445 276 Q N -1.401 118.486 119.800 0.146 0.000 2.083 276 Q HA -0.101 4.237 4.340 -0.004 0.000 0.198 276 Q C 2.447 178.501 176.000 0.090 0.000 0.969 276 Q CA 1.320 57.179 55.803 0.094 0.000 0.838 276 Q CB -0.145 28.676 28.738 0.139 0.000 0.900 276 Q HN 0.675 nan 8.270 nan 0.000 0.436 277 R N 0.546 121.118 120.500 0.120 0.000 2.073 277 R HA -0.111 4.226 4.340 -0.004 0.000 0.229 277 R C 0.714 177.006 176.300 -0.013 0.000 1.120 277 R CA 1.516 57.654 56.100 0.064 0.000 0.967 277 R CB 0.280 30.625 30.300 0.076 0.000 0.862 277 R HN 0.220 nan 8.270 nan 0.000 0.436 278 D N -1.335 119.029 120.400 -0.060 0.000 2.379 278 D HA -0.006 4.631 4.640 -0.004 0.000 0.208 278 D C 0.241 176.181 176.300 -0.600 0.000 1.065 278 D CA 0.549 54.291 54.000 -0.430 0.000 0.848 278 D CB 0.516 40.792 40.800 -0.873 0.000 0.949 278 D HN 0.322 nan 8.370 nan 0.000 0.509 279 Y N -0.102 120.177 120.300 -0.034 0.000 2.610 279 Y HA 0.112 4.660 4.550 -0.004 0.000 0.254 279 Y C 0.689 176.599 175.900 0.015 0.000 1.110 279 Y CA -0.328 57.793 58.100 0.036 0.000 1.238 279 Y CB 0.551 39.096 38.460 0.141 0.000 1.322 279 Y HN -0.260 nan 8.280 nan 0.000 0.547 280 S N -0.037 115.722 115.700 0.099 0.000 3.533 280 S HA -0.275 4.193 4.470 -0.004 0.000 0.347 280 S C 0.011 174.594 174.600 -0.028 0.000 1.101 280 S CA 0.638 58.859 58.200 0.035 0.000 1.009 280 S CB -1.686 61.546 63.200 0.053 0.000 0.916 280 S HN 0.622 nan 8.310 nan 0.000 0.496 281 W N 2.830 123.952 121.300 -0.295 0.000 2.158 281 W HA 0.435 5.093 4.660 -0.003 0.000 0.339 281 W C 0.512 176.668 176.519 -0.606 0.000 1.294 281 W CA 0.651 57.674 57.345 -0.537 0.000 1.231 281 W CB 0.406 29.362 29.460 -0.840 0.000 1.143 281 W HN 0.324 nan 8.180 nan 0.000 0.571 282 H N 4.040 122.274 119.070 -1.393 0.000 2.996 282 H HA 0.257 4.810 4.556 -0.004 0.000 0.368 282 H C -2.320 171.875 175.328 -1.888 0.000 1.185 282 H CA -1.720 53.598 56.048 -1.217 0.000 1.160 282 H CB 1.752 31.153 29.762 -0.602 0.000 1.820 282 H HN 0.071 nan 8.280 nan 0.000 0.547 283 P HA 0.061 nan 4.420 nan 0.000 0.276 283 P C 0.689 177.732 177.300 -0.428 0.000 1.230 283 P CA 0.057 62.693 63.100 -0.775 0.000 0.776 283 P CB 1.147 32.725 31.700 -0.204 0.000 0.888 284 T N -2.024 112.344 114.554 -0.310 0.000 3.087 284 T HA -0.043 4.305 4.350 -0.004 0.000 0.237 284 T C 1.563 176.202 174.700 -0.101 0.000 0.990 284 T CA 1.055 63.038 62.100 -0.196 0.000 1.160 284 T CB -1.222 67.537 68.868 -0.181 0.000 0.923 284 T HN 0.381 nan 8.240 nan 0.000 0.442 285 T N 0.173 114.692 114.554 -0.058 0.000 3.088 285 T HA 0.395 4.742 4.350 -0.004 0.000 0.259 285 T C 1.289 175.986 174.700 -0.006 0.000 1.122 285 T CA 0.545 62.631 62.100 -0.023 0.000 1.095 285 T CB -0.897 67.970 68.868 -0.002 0.000 0.930 285 T HN 0.716 nan 8.240 nan 0.000 0.508 286 S N 1.051 116.751 115.700 0.002 0.000 2.608 286 S HA 0.409 4.877 4.470 -0.004 0.000 0.261 286 S C 1.080 175.690 174.600 0.016 0.000 1.314 286 S CA -0.551 57.668 58.200 0.033 0.000 0.992 286 S CB 0.409 63.658 63.200 0.082 0.000 0.935 286 S HN 0.386 nan 8.310 nan 0.000 0.564 287 Q N 0.002 119.820 119.800 0.030 0.000 2.297 287 Q HA 0.446 4.784 4.340 -0.004 0.000 0.203 287 Q C 0.800 176.815 176.000 0.025 0.000 0.931 287 Q CA 0.865 56.679 55.803 0.018 0.000 0.885 287 Q CB -0.212 28.537 28.738 0.018 0.000 0.991 287 Q HN 0.765 nan 8.270 nan 0.000 0.498 288 A N 0.436 123.287 122.820 0.050 0.000 2.242 288 A HA 0.665 4.983 4.320 -0.004 0.000 0.304 288 A C 0.897 178.533 177.584 0.087 0.000 1.100 288 A CA 0.182 52.255 52.037 0.060 0.000 0.860 288 A CB 0.378 19.418 19.000 0.067 0.000 1.168 288 A HN 0.161 nan 8.150 nan 0.000 0.503 289 K N -0.409 120.047 120.400 0.094 0.000 2.367 289 K HA 0.483 4.800 4.320 -0.004 0.000 0.195 289 K C 0.794 177.529 176.600 0.225 0.000 1.060 289 K CA 1.022 57.391 56.287 0.137 0.000 1.022 289 K CB 0.021 32.576 32.500 0.091 0.000 0.894 289 K HN 1.488 nan 8.250 nan 0.000 0.540 290 G N 0.290 109.164 108.800 0.123 0.000 3.108 290 G HA2 0.575 4.533 3.960 -0.004 0.000 0.268 290 G HA3 0.575 4.533 3.960 -0.004 0.000 0.268 290 G C -2.999 171.744 174.900 -0.261 0.000 1.361 290 G CA -1.767 43.289 45.100 -0.074 0.000 1.047 290 G HN 0.040 nan 8.290 nan 0.000 0.540 291 P HA 0.208 nan 4.420 nan 0.000 0.262 291 P C -0.264 176.932 177.300 -0.173 0.000 1.182 291 P CA 0.378 63.071 63.100 -0.677 0.000 0.761 291 P CB 0.990 32.165 31.700 -0.876 0.000 0.795 292 S N 2.749 118.463 115.700 0.023 0.000 2.587 292 S HA 0.476 4.943 4.470 -0.004 0.000 0.269 292 S C -2.467 172.193 174.600 0.100 0.000 1.154 292 S CA -1.219 57.009 58.200 0.047 0.000 0.824 292 S CB 1.456 64.693 63.200 0.062 0.000 1.118 292 S HN 0.104 nan 8.310 nan 0.000 0.462 293 P HA -0.096 nan 4.420 nan 0.000 0.215 293 P C 1.844 179.203 177.300 0.098 0.000 1.153 293 P CA 2.690 65.838 63.100 0.080 0.000 0.853 293 P CB -0.426 31.305 31.700 0.053 0.000 0.788 294 Q N 0.395 120.252 119.800 0.096 0.000 2.079 294 Q HA -0.134 4.204 4.340 -0.004 0.000 0.200 294 Q C 2.211 178.303 176.000 0.154 0.000 0.974 294 Q CA 2.613 58.476 55.803 0.099 0.000 0.840 294 Q CB -2.297 26.488 28.738 0.078 0.000 0.898 294 Q HN 0.518 nan 8.270 nan 0.000 0.430 295 T N -1.214 113.476 114.554 0.227 0.000 2.857 295 T HA -0.143 4.205 4.350 -0.004 0.000 0.266 295 T C 1.677 176.607 174.700 0.383 0.000 1.048 295 T CA 1.111 63.433 62.100 0.370 0.000 1.139 295 T CB -0.319 68.890 68.868 0.568 0.000 0.874 295 T HN 0.523 nan 8.240 nan 0.000 0.455 296 N N 1.660 120.576 118.700 0.361 0.000 2.120 296 N HA -0.059 4.679 4.740 -0.004 0.000 0.188 296 N C 1.784 177.380 175.510 0.144 0.000 1.024 296 N CA 1.354 54.592 53.050 0.314 0.000 0.852 296 N CB -0.337 38.313 38.487 0.272 0.000 1.003 296 N HN 0.600 nan 8.380 nan 0.000 0.424 297 K N 1.252 121.722 120.400 0.118 0.000 2.057 297 K HA -0.133 4.185 4.320 -0.004 0.000 0.207 297 K C 1.903 178.531 176.600 0.046 0.000 1.049 297 K CA 1.258 57.580 56.287 0.058 0.000 0.931 297 K CB -0.012 32.511 32.500 0.039 0.000 0.714 297 K HN 0.163 nan 8.250 nan 0.000 0.440 298 E N 0.671 120.926 120.200 0.092 0.000 2.051 298 E HA -0.208 4.140 4.350 -0.004 0.000 0.192 298 E C 2.107 178.714 176.600 0.013 0.000 0.991 298 E CA 1.010 57.482 56.400 0.120 0.000 0.799 298 E CB -0.082 29.763 29.700 0.242 0.000 0.748 298 E HN 0.350 nan 8.360 nan 0.000 0.449 299 L N 0.190 121.285 121.223 -0.214 0.000 2.042 299 L HA -0.147 4.191 4.340 -0.004 0.000 0.210 299 L C 2.417 179.069 176.870 -0.363 0.000 1.076 299 L CA 1.587 55.956 54.840 -0.785 0.000 0.749 299 L CB -0.704 40.759 42.059 -0.993 0.000 0.893 299 L HN 0.353 nan 8.230 nan 0.000 0.432 300 G N -0.397 108.337 108.800 -0.110 0.000 2.440 300 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.218 300 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.218 300 G C 1.300 176.191 174.900 -0.016 0.000 1.154 300 G CA 0.761 45.866 45.100 0.008 0.000 0.767 300 G HN 0.381 nan 8.290 nan 0.000 0.552 301 N N 0.129 118.813 118.700 -0.027 0.000 2.244 301 N HA -0.088 4.650 4.740 -0.004 0.000 0.183 301 N C 1.794 177.255 175.510 -0.082 0.000 1.016 301 N CA 0.816 53.853 53.050 -0.022 0.000 0.866 301 N CB -0.426 38.068 38.487 0.012 0.000 0.980 301 N HN 0.377 nan 8.380 nan 0.000 0.430 302 F N 1.027 120.790 119.950 -0.313 0.000 2.102 302 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 302 F C 1.929 177.355 175.800 -0.624 0.000 1.105 302 F CA 1.288 59.003 58.000 -0.475 0.000 1.239 302 F CB -0.633 37.922 39.000 -0.742 0.000 0.991 302 F HN -0.110 nan 8.300 nan 0.000 0.474 303 F N 0.182 119.728 119.950 -0.674 0.000 2.234 303 F HA -0.070 4.455 4.527 -0.004 0.000 0.299 303 F C 2.625 178.060 175.800 -0.608 0.000 1.087 303 F CA 1.013 58.438 58.000 -0.958 0.000 1.340 303 F CB -0.435 38.174 39.000 -0.653 0.000 1.031 303 F HN -0.177 nan 8.300 nan 0.000 0.500 304 R N -0.497 119.912 120.500 -0.152 0.000 2.075 304 R HA -0.150 4.187 4.340 -0.004 0.000 0.232 304 R C 2.526 178.757 176.300 -0.114 0.000 1.126 304 R CA 1.429 57.493 56.100 -0.059 0.000 0.963 304 R CB -0.564 29.729 30.300 -0.011 0.000 0.858 304 R HN 0.134 nan 8.270 nan 0.000 0.435 305 S N 0.530 116.104 115.700 -0.210 0.000 2.402 305 S HA -0.098 4.370 4.470 -0.004 0.000 0.229 305 S C 1.791 176.226 174.600 -0.274 0.000 1.021 305 S CA 0.787 58.872 58.200 -0.192 0.000 0.974 305 S CB -0.027 63.066 63.200 -0.178 0.000 0.800 305 S HN 0.216 nan 8.310 nan 0.000 0.484 306 L N 0.060 120.960 121.223 -0.538 0.000 2.068 306 L HA 0.204 4.541 4.340 -0.004 0.000 0.204 306 L C 1.757 178.428 176.870 -0.331 0.000 1.076 306 L CA 1.567 56.031 54.840 -0.627 0.000 0.753 306 L CB -0.534 40.779 42.059 -1.243 0.000 0.910 306 L HN 0.437 nan 8.230 nan 0.000 0.439 307 W N -0.151 121.056 121.300 -0.155 0.000 2.996 307 W HA 0.558 5.216 4.660 -0.004 0.000 0.270 307 W C 1.195 177.802 176.519 0.148 0.000 1.280 307 W CA 0.707 58.001 57.345 -0.085 0.000 1.549 307 W CB -1.058 28.201 29.460 -0.336 0.000 1.079 307 W HN 0.312 nan 8.180 nan 0.000 0.629 308 G N 0.357 109.328 108.800 0.286 0.000 2.500 308 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.209 308 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.209 308 G C -2.013 173.019 174.900 0.219 0.000 1.283 308 G CA -0.352 44.912 45.100 0.273 0.000 0.960 308 G HN -0.184 nan 8.290 nan 0.000 0.528 309 P HA 0.026 nan 4.420 nan 0.000 0.218 309 P C 0.836 178.168 177.300 0.053 0.000 1.148 309 P CA 1.393 64.558 63.100 0.108 0.000 0.822 309 P CB -0.059 31.720 31.700 0.132 0.000 0.784 310 Y N -1.248 119.118 120.300 0.110 0.000 2.718 310 Y HA 0.414 4.961 4.550 -0.004 0.000 0.322 310 Y C 1.952 177.971 175.900 0.197 0.000 1.122 310 Y CA -0.603 57.573 58.100 0.127 0.000 1.348 310 Y CB -1.094 37.421 38.460 0.092 0.000 1.174 310 Y HN -0.088 nan 8.280 nan 0.000 0.523 311 A N -0.035 122.912 122.820 0.211 0.000 2.032 311 A HA -0.188 4.130 4.320 -0.004 0.000 0.221 311 A C 2.553 180.152 177.584 0.025 0.000 1.165 311 A CA 1.937 54.068 52.037 0.156 0.000 0.645 311 A CB -0.999 18.120 19.000 0.198 0.000 0.807 311 A HN 0.567 nan 8.150 nan 0.000 0.453 312 G N -1.829 106.998 108.800 0.045 0.000 2.408 312 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.217 312 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.217 312 G C 1.262 176.166 174.900 0.006 0.000 1.150 312 G CA 0.925 46.021 45.100 -0.007 0.000 0.776 312 G HN 0.616 nan 8.290 nan 0.000 0.542 313 W N 0.948 122.164 121.300 -0.140 0.000 2.409 313 W HA 0.291 4.949 4.660 -0.003 0.000 0.299 313 W C 2.944 179.171 176.519 -0.486 0.000 1.203 313 W CA 0.742 58.041 57.345 -0.077 0.000 1.298 313 W CB -0.806 28.873 29.460 0.366 0.000 1.127 313 W HN 0.245 nan 8.180 nan 0.000 0.528 314 A N 0.102 122.322 122.820 -0.999 0.000 1.908 314 A HA -0.293 4.024 4.320 -0.004 0.000 0.218 314 A C 2.080 178.966 177.584 -1.163 0.000 1.181 314 A CA 2.046 52.882 52.037 -2.001 0.000 0.627 314 A CB -1.032 16.089 19.000 -3.131 0.000 0.818 314 A HN 0.352 nan 8.150 nan 0.000 0.445 315 Q N 0.204 119.509 119.800 -0.824 0.000 2.112 315 Q HA -0.208 4.130 4.340 -0.004 0.000 0.206 315 Q C 2.117 177.932 176.000 -0.309 0.000 0.987 315 Q CA 2.242 57.752 55.803 -0.487 0.000 0.858 315 Q CB -0.559 28.011 28.738 -0.280 0.000 0.905 315 Q HN 0.572 nan 8.270 nan 0.000 0.420 316 A N 0.209 122.859 122.820 -0.284 0.000 1.972 316 A HA -0.097 4.221 4.320 -0.004 0.000 0.219 316 A C 2.347 179.871 177.584 -0.100 0.000 1.169 316 A CA 1.506 53.433 52.037 -0.184 0.000 0.635 316 A CB -0.532 18.338 19.000 -0.216 0.000 0.810 316 A HN 0.274 nan 8.150 nan 0.000 0.446 317 V N 0.133 119.954 119.914 -0.155 0.000 2.307 317 V HA -0.230 3.887 4.120 -0.004 0.000 0.245 317 V C 2.514 178.465 176.094 -0.238 0.000 1.045 317 V CA 1.889 64.104 62.300 -0.141 0.000 1.024 317 V CB -0.741 30.961 31.823 -0.201 0.000 0.651 317 V HN 0.581 nan 8.190 nan 0.000 0.449 318 L N -1.372 119.701 121.223 -0.250 0.000 2.109 318 L HA -0.120 4.218 4.340 -0.004 0.000 0.207 318 L C 2.393 179.180 176.870 -0.139 0.000 1.086 318 L CA 1.590 56.315 54.840 -0.192 0.000 0.760 318 L CB -0.643 41.396 42.059 -0.033 0.000 0.910 318 L HN 0.328 nan 8.230 nan 0.000 0.437 319 F N 0.981 120.793 119.950 -0.229 0.000 2.102 319 F HA -0.238 4.287 4.527 -0.004 0.000 0.298 319 F C 2.668 178.305 175.800 -0.272 0.000 1.105 319 F CA 1.839 59.704 58.000 -0.225 0.000 1.239 319 F CB -0.079 38.797 39.000 -0.206 0.000 0.991 319 F HN -0.076 nan 8.300 nan 0.000 0.474 320 S N 0.265 115.950 115.700 -0.024 0.000 2.382 320 S HA -0.179 4.288 4.470 -0.004 0.000 0.228 320 S C 2.206 176.599 174.600 -0.344 0.000 1.027 320 S CA 1.056 59.188 58.200 -0.115 0.000 0.991 320 S CB -0.774 62.406 63.200 -0.033 0.000 0.823 320 S HN 0.522 nan 8.310 nan 0.000 0.469 321 A N 1.087 123.553 122.820 -0.591 0.000 2.014 321 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 321 A C 1.859 179.071 177.584 -0.620 0.000 1.163 321 A CA 1.532 52.876 52.037 -1.155 0.000 0.652 321 A CB -0.490 17.643 19.000 -1.445 0.000 0.808 321 A HN 0.414 nan 8.150 nan 0.000 0.449 322 D N -0.059 120.083 120.400 -0.430 0.000 2.103 322 D HA -0.068 4.570 4.640 -0.004 0.000 0.199 322 D C 1.899 178.021 176.300 -0.296 0.000 0.978 322 D CA 0.943 54.764 54.000 -0.297 0.000 0.829 322 D CB -0.168 40.466 40.800 -0.276 0.000 0.981 322 D HN 0.391 nan 8.370 nan 0.000 0.464 323 L N 0.160 121.117 121.223 -0.443 0.000 1.989 323 L HA -0.093 4.245 4.340 -0.004 0.000 0.211 323 L C 1.537 178.331 176.870 -0.126 0.000 1.071 323 L CA 0.897 55.549 54.840 -0.312 0.000 0.749 323 L CB -0.374 41.490 42.059 -0.325 0.000 0.890 323 L HN -0.039 nan 8.230 nan 0.000 0.431 324 R N 1.375 121.808 120.500 -0.111 0.000 4.218 324 R HA 0.136 4.474 4.340 -0.004 0.000 0.208 324 R C 0.239 176.566 176.300 0.045 0.000 2.100 324 R CA 0.326 56.439 56.100 0.022 0.000 1.727 324 R CB -1.381 29.010 30.300 0.152 0.000 1.186 324 R HN 0.502 nan 8.270 nan 0.000 0.645 325 Q N 0.000 119.802 119.800 0.004 0.000 2.315 325 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 325 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481