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 1rpt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KELKFVTLVF RHGDRGPIET FPNDPIKESS WPQGFGQLTK WGMGQHYELG DATA SEQUENCE SYIRRRYGRF LNNSYKHDQV YIRSTDVDRT LMSAMTNLAA LFPPEGNSIW DATA SEQUENCE NPRLLWQPIP VHTVSLSEDR LLYLPFRDcP RFQELKSETL KSEEFLKRLQ DATA SEQUENCE PYKSFIDTLP SLSGFEDQDL FEIWSRLYDP LYCESVHNFT LPTWATEDAM DATA SEQUENCE TKLKELSELS LLSLYGIHKQ KEKSRLQGGV LVNEILKNMK LATQPQKARK DATA SEQUENCE LIMYSAHDTT VSGLQMALDV YNGLLPPYAS CHIMELYQDN GGHFVEMYYR DATA SEQUENCE NETQNEPYPL TLPGcTHScP LEKFAELLDP VIPQDWATEc MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.678 176.600 0.130 0.000 0.988 1 K CA 0.000 56.310 56.287 0.039 0.000 0.838 1 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 2 E N 4.425 124.720 120.200 0.159 0.000 2.293 2 E HA 0.327 4.676 4.350 -0.003 0.000 0.270 2 E C -1.541 175.092 176.600 0.056 0.000 0.879 2 E CA -0.915 55.551 56.400 0.110 0.000 0.756 2 E CB 1.616 31.359 29.700 0.073 0.000 1.208 2 E HN 0.517 nan 8.360 nan 0.000 0.428 3 L N 3.828 124.941 121.223 -0.183 0.000 2.292 3 L HA 0.415 4.754 4.340 -0.003 0.000 0.284 3 L C 0.145 176.891 176.870 -0.206 0.000 1.065 3 L CA -0.107 54.381 54.840 -0.586 0.000 0.806 3 L CB 0.976 42.363 42.059 -1.120 0.000 1.175 3 L HN 0.440 nan 8.230 nan 0.000 0.431 4 K N 4.404 124.764 120.400 -0.067 0.000 2.365 4 K HA 0.288 4.607 4.320 -0.003 0.000 0.195 4 K C -0.416 176.424 176.600 0.401 0.000 1.079 4 K CA 0.517 56.935 56.287 0.219 0.000 0.979 4 K CB 0.305 32.925 32.500 0.200 0.000 0.929 4 K HN 0.552 nan 8.250 nan 0.000 0.523 5 F N -0.096 119.833 119.950 -0.035 0.000 2.626 5 F HA 0.567 5.092 4.527 -0.003 0.000 0.311 5 F C -1.521 174.223 175.800 -0.094 0.000 1.088 5 F CA -1.692 56.353 58.000 0.074 0.000 0.949 5 F CB 1.603 40.620 39.000 0.028 0.000 1.322 5 F HN -0.310 nan 8.300 nan 0.000 0.461 6 V N 2.195 121.725 119.914 -0.640 0.000 3.049 6 V HA 0.823 4.941 4.120 -0.003 0.000 0.309 6 V C -1.454 174.230 176.094 -0.683 0.000 1.148 6 V CA -0.190 61.751 62.300 -0.598 0.000 0.990 6 V CB 2.568 34.054 31.823 -0.560 0.000 1.039 6 V HN 0.946 nan 8.190 nan 0.000 0.430 7 T N 6.145 120.448 114.554 -0.418 0.000 2.916 7 T HA 0.690 5.039 4.350 -0.003 0.000 0.298 7 T C -1.447 173.215 174.700 -0.063 0.000 1.031 7 T CA -0.325 61.611 62.100 -0.274 0.000 0.993 7 T CB 1.476 70.231 68.868 -0.189 0.000 1.045 7 T HN 0.428 nan 8.240 nan 0.000 0.454 8 L N 2.915 124.158 121.223 0.034 0.000 2.343 8 L HA 0.575 4.913 4.340 -0.003 0.000 0.278 8 L C -0.236 176.784 176.870 0.250 0.000 0.996 8 L CA -0.693 54.264 54.840 0.196 0.000 0.831 8 L CB 1.827 44.050 42.059 0.273 0.000 1.232 8 L HN 0.556 nan 8.230 nan 0.000 0.413 9 V N 5.216 125.304 119.914 0.290 0.000 2.240 9 V HA 0.470 4.589 4.120 -0.003 0.000 0.265 9 V C -0.203 176.015 176.094 0.207 0.000 1.073 9 V CA -0.499 61.930 62.300 0.215 0.000 0.857 9 V CB -0.331 31.660 31.823 0.281 0.000 1.114 9 V HN 0.490 nan 8.190 nan 0.000 0.469 10 F N 4.217 124.293 119.950 0.209 0.000 2.368 10 F HA 0.718 5.244 4.527 -0.002 0.000 0.308 10 F C 0.211 176.118 175.800 0.179 0.000 1.198 10 F CA -0.982 57.139 58.000 0.202 0.000 1.130 10 F CB 0.397 39.527 39.000 0.216 0.000 1.300 10 F HN 0.473 nan 8.300 nan 0.000 0.537 11 R N 0.414 121.155 120.500 0.401 0.000 2.832 11 R HA 0.274 4.613 4.340 -0.003 0.000 0.271 11 R C -0.631 175.901 176.300 0.387 0.000 0.996 11 R CA -0.651 55.598 56.100 0.248 0.000 0.977 11 R CB 1.045 31.433 30.300 0.147 0.000 1.168 11 R HN 1.063 nan 8.270 nan 0.000 0.482 12 H N -0.146 119.083 119.070 0.265 0.000 2.765 12 H HA 0.306 4.860 4.556 -0.003 0.000 0.385 12 H C 0.616 176.123 175.328 0.299 0.000 1.562 12 H CA 0.216 56.436 56.048 0.286 0.000 1.473 12 H CB 0.051 29.889 29.762 0.127 0.000 1.536 12 H HN 0.710 nan 8.280 nan 0.000 0.610 13 G N -0.948 108.129 108.800 0.462 0.000 2.509 13 G HA2 0.144 4.102 3.960 -0.003 0.000 0.269 13 G HA3 0.144 4.102 3.960 -0.003 0.000 0.269 13 G C -0.725 174.056 174.900 -0.199 0.000 1.416 13 G CA -0.404 44.771 45.100 0.125 0.000 1.052 13 G HN 0.903 nan 8.290 nan 0.000 0.542 14 D N -0.827 119.303 120.400 -0.450 0.000 2.423 14 D HA 0.361 5.000 4.640 -0.003 0.000 0.238 14 D C 0.786 176.893 176.300 -0.321 0.000 1.142 14 D CA 0.244 53.766 54.000 -0.796 0.000 0.884 14 D CB 0.490 41.297 40.800 0.012 0.000 1.199 14 D HN 0.543 nan 8.370 nan 0.000 0.438 15 R N 1.256 121.619 120.500 -0.229 0.000 2.831 15 R HA 0.722 5.061 4.340 -0.003 0.000 0.266 15 R C 0.121 176.452 176.300 0.051 0.000 1.051 15 R CA -1.266 54.831 56.100 -0.005 0.000 0.943 15 R CB 0.669 30.959 30.300 -0.018 0.000 1.228 15 R HN 0.407 nan 8.270 nan 0.000 0.467 16 G N 0.109 108.810 108.800 -0.165 0.000 2.509 16 G HA2 0.536 4.494 3.960 -0.003 0.000 0.269 16 G HA3 0.536 4.494 3.960 -0.003 0.000 0.269 16 G C -2.479 172.101 174.900 -0.532 0.000 1.416 16 G CA -1.489 43.157 45.100 -0.756 0.000 1.052 16 G HN 0.436 nan 8.290 nan 0.000 0.542 17 P HA 0.245 nan 4.420 nan 0.000 0.290 17 P C 1.168 178.172 177.300 -0.493 0.000 1.276 17 P CA -0.511 62.263 63.100 -0.542 0.000 0.808 17 P CB 1.213 32.502 31.700 -0.684 0.000 0.966 18 I N 0.997 121.390 120.570 -0.294 0.000 2.202 18 I HA -0.029 4.140 4.170 -0.003 0.000 0.242 18 I C 0.570 176.522 176.117 -0.274 0.000 1.091 18 I CA 1.168 62.350 61.300 -0.197 0.000 1.368 18 I CB -0.538 37.390 38.000 -0.120 0.000 1.058 18 I HN 0.360 nan 8.210 nan 0.000 0.410 19 E N 0.256 120.246 120.200 -0.351 0.000 2.433 19 E HA 0.576 4.924 4.350 -0.003 0.000 0.278 19 E C -0.887 175.491 176.600 -0.370 0.000 0.976 19 E CA -0.898 55.306 56.400 -0.327 0.000 0.793 19 E CB 2.158 31.763 29.700 -0.158 0.000 1.311 19 E HN 0.012 nan 8.360 nan 0.000 0.460 20 T N 0.248 114.617 114.554 -0.309 0.000 2.887 20 T HA 0.577 4.926 4.350 -0.003 0.000 0.292 20 T C -1.058 173.587 174.700 -0.091 0.000 1.087 20 T CA -0.910 61.037 62.100 -0.255 0.000 1.009 20 T CB 0.534 69.136 68.868 -0.443 0.000 1.203 20 T HN 0.438 nan 8.240 nan 0.000 0.518 21 F N 1.300 121.336 119.950 0.144 0.000 2.444 21 F HA 0.508 5.033 4.527 -0.003 0.000 0.331 21 F C -1.951 174.003 175.800 0.256 0.000 1.167 21 F CA -2.058 56.144 58.000 0.336 0.000 1.262 21 F CB -0.789 38.521 39.000 0.516 0.000 1.196 21 F HN 0.346 nan 8.300 nan 0.000 0.583 22 P HA -0.144 nan 4.420 nan 0.000 0.216 22 P C 0.160 177.602 177.300 0.238 0.000 1.150 22 P CA 1.540 64.800 63.100 0.266 0.000 0.837 22 P CB 0.081 31.950 31.700 0.281 0.000 0.786 23 N N 0.399 119.383 118.700 0.473 0.000 2.843 23 N HA 0.013 4.752 4.740 -0.003 0.000 0.284 23 N C -0.381 175.346 175.510 0.361 0.000 1.274 23 N CA 0.444 53.736 53.050 0.403 0.000 1.045 23 N CB -0.725 38.041 38.487 0.465 0.000 1.370 23 N HN 0.132 nan 8.380 nan 0.000 0.525 24 D N 0.860 121.216 120.400 -0.073 0.000 2.274 24 D HA 0.189 4.827 4.640 -0.003 0.000 0.239 24 D C -1.166 175.092 176.300 -0.071 0.000 1.104 24 D CA -1.711 52.124 54.000 -0.274 0.000 0.840 24 D CB 1.982 42.369 40.800 -0.689 0.000 1.100 24 D HN 0.109 nan 8.370 nan 0.000 0.477 25 P HA -0.002 nan 4.420 nan 0.000 0.226 25 P C 0.617 177.883 177.300 -0.056 0.000 1.153 25 P CA 0.021 63.112 63.100 -0.015 0.000 0.777 25 P CB 0.613 32.316 31.700 0.004 0.000 0.794 26 I N 1.558 122.074 120.570 -0.090 0.000 2.363 26 I HA 0.058 4.226 4.170 -0.003 0.000 0.292 26 I C 0.925 177.050 176.117 0.014 0.000 1.075 26 I CA -0.251 60.970 61.300 -0.132 0.000 1.333 26 I CB 0.043 37.932 38.000 -0.185 0.000 1.415 26 I HN -0.247 nan 8.210 nan 0.000 0.502 27 K N 5.200 125.594 120.400 -0.009 0.000 2.107 27 K HA 0.086 4.405 4.320 -0.003 0.000 0.251 27 K C 1.095 177.740 176.600 0.076 0.000 1.012 27 K CA -0.200 56.110 56.287 0.038 0.000 0.920 27 K CB 0.869 33.361 32.500 -0.012 0.000 1.033 27 K HN 0.586 nan 8.250 nan 0.000 0.478 28 E N 0.901 121.032 120.200 -0.116 0.000 2.077 28 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 28 E C 1.303 177.789 176.600 -0.189 0.000 0.989 28 E CA 1.849 57.913 56.400 -0.560 0.000 0.800 28 E CB 0.073 29.259 29.700 -0.856 0.000 0.746 28 E HN 0.614 nan 8.360 nan 0.000 0.452 29 S N -0.275 115.357 115.700 -0.113 0.000 2.461 29 S HA -0.170 4.298 4.470 -0.003 0.000 0.246 29 S C 2.000 176.606 174.600 0.010 0.000 1.007 29 S CA 1.291 59.464 58.200 -0.045 0.000 0.976 29 S CB -0.200 62.975 63.200 -0.042 0.000 0.763 29 S HN 0.105 nan 8.310 nan 0.000 0.508 30 S N -0.150 115.563 115.700 0.022 0.000 2.470 30 S HA 0.146 4.614 4.470 -0.003 0.000 0.225 30 S C -0.141 174.508 174.600 0.083 0.000 1.006 30 S CA -0.046 58.151 58.200 -0.005 0.000 0.934 30 S CB -0.138 62.926 63.200 -0.226 0.000 0.778 30 S HN 0.699 nan 8.310 nan 0.000 0.517 31 W N 3.195 124.511 121.300 0.027 0.000 2.317 31 W HA 0.311 4.970 4.660 -0.002 0.000 0.327 31 W C -1.698 174.828 176.519 0.012 0.000 1.036 31 W CA -2.084 55.303 57.345 0.069 0.000 1.419 31 W CB 0.757 30.269 29.460 0.087 0.000 1.253 31 W HN 0.085 nan 8.180 nan 0.000 0.392 32 P HA -0.191 nan 4.420 nan 0.000 0.218 32 P C 1.090 178.449 177.300 0.100 0.000 1.152 32 P CA 1.610 64.785 63.100 0.126 0.000 0.826 32 P CB 0.552 32.308 31.700 0.094 0.000 0.790 33 Q N -0.419 119.458 119.800 0.128 0.000 2.311 33 Q HA 0.281 4.620 4.340 -0.003 0.000 0.203 33 Q C 0.901 176.931 176.000 0.049 0.000 0.954 33 Q CA 1.092 56.945 55.803 0.083 0.000 0.885 33 Q CB -0.312 28.487 28.738 0.102 0.000 0.963 33 Q HN 0.382 nan 8.270 nan 0.000 0.471 34 G N -0.910 107.920 108.800 0.050 0.000 2.576 34 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.686 34 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.686 34 G C -1.080 173.811 174.900 -0.015 0.000 1.242 34 G CA -1.119 43.960 45.100 -0.036 0.000 0.819 34 G HN -0.006 nan 8.290 nan 0.000 0.655 35 F N 1.431 121.298 119.950 -0.138 0.000 2.518 35 F HA 0.459 4.985 4.527 -0.002 0.000 0.359 35 F C 1.942 177.646 175.800 -0.160 0.000 1.118 35 F CA 0.983 58.845 58.000 -0.230 0.000 1.287 35 F CB 0.997 39.882 39.000 -0.193 0.000 1.132 35 F HN 1.957 nan 8.300 nan 0.000 0.587 36 G N 2.224 111.036 108.800 0.021 0.000 2.234 36 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.260 36 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.260 36 G C 0.322 175.200 174.900 -0.037 0.000 0.987 36 G CA 0.143 45.231 45.100 -0.019 0.000 0.625 36 G HN 0.598 nan 8.290 nan 0.000 0.532 37 Q N 0.086 119.872 119.800 -0.024 0.000 2.261 37 Q HA 0.699 5.037 4.340 -0.003 0.000 0.252 37 Q C 0.476 176.471 176.000 -0.009 0.000 0.915 37 Q CA -0.675 55.118 55.803 -0.016 0.000 0.915 37 Q CB 1.209 29.951 28.738 0.005 0.000 1.204 37 Q HN 0.582 nan 8.270 nan 0.000 0.421 38 L N 2.710 123.929 121.223 -0.008 0.000 2.485 38 L HA 0.197 4.536 4.340 -0.003 0.000 0.275 38 L C -0.210 176.711 176.870 0.085 0.000 1.207 38 L CA 0.449 55.302 54.840 0.022 0.000 0.855 38 L CB 0.484 42.557 42.059 0.022 0.000 1.114 38 L HN 0.813 nan 8.230 nan 0.000 0.485 39 T N 1.506 116.151 114.554 0.152 0.000 2.810 39 T HA 0.206 4.555 4.350 -0.003 0.000 0.277 39 T C 0.842 175.668 174.700 0.210 0.000 0.973 39 T CA -0.778 61.458 62.100 0.226 0.000 0.949 39 T CB 0.621 69.727 68.868 0.397 0.000 1.075 39 T HN 0.585 nan 8.240 nan 0.000 0.537 40 K N -0.788 119.744 120.400 0.219 0.000 2.574 40 K HA -0.013 4.306 4.320 -0.003 0.000 0.193 40 K C 0.793 177.565 176.600 0.286 0.000 1.035 40 K CA 0.351 56.754 56.287 0.194 0.000 0.982 40 K CB -0.036 32.551 32.500 0.146 0.000 0.795 40 K HN 0.651 nan 8.250 nan 0.000 0.491 41 W N -0.521 120.848 121.300 0.115 0.000 2.699 41 W HA 0.191 4.849 4.660 -0.003 0.000 0.267 41 W C 1.778 178.356 176.519 0.099 0.000 1.182 41 W CA 0.602 58.012 57.345 0.108 0.000 1.453 41 W CB -0.534 29.017 29.460 0.152 0.000 1.054 41 W HN -0.007 nan 8.180 nan 0.000 0.595 42 G N 1.033 109.892 108.800 0.099 0.000 2.462 42 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.220 42 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.220 42 G C 1.367 176.308 174.900 0.069 0.000 1.121 42 G CA 1.272 46.369 45.100 -0.005 0.000 0.758 42 G HN 0.227 nan 8.290 nan 0.000 0.559 43 M N 0.281 119.940 119.600 0.099 0.000 2.095 43 M HA 0.123 4.601 4.480 -0.003 0.000 0.257 43 M C 2.958 179.330 176.300 0.120 0.000 1.089 43 M CA 1.316 56.693 55.300 0.127 0.000 1.138 43 M CB -0.794 31.865 32.600 0.098 0.000 1.303 43 M HN 0.199 nan 8.290 nan 0.000 0.422 44 G N -0.019 108.828 108.800 0.079 0.000 2.596 44 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.223 44 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.223 44 G C 1.420 176.335 174.900 0.026 0.000 1.120 44 G CA 1.281 46.419 45.100 0.064 0.000 0.752 44 G HN 0.522 nan 8.290 nan 0.000 0.596 45 Q N -1.113 118.615 119.800 -0.121 0.000 2.079 45 Q HA -0.072 4.267 4.340 -0.003 0.000 0.200 45 Q C 2.310 178.145 176.000 -0.276 0.000 0.974 45 Q CA 1.238 56.888 55.803 -0.256 0.000 0.840 45 Q CB -0.089 28.409 28.738 -0.400 0.000 0.898 45 Q HN 0.728 nan 8.270 nan 0.000 0.430 46 H N -1.667 117.395 119.070 -0.013 0.000 2.502 46 H HA -0.077 4.478 4.556 -0.003 0.000 0.283 46 H C 1.192 176.533 175.328 0.021 0.000 1.015 46 H CA 0.793 56.826 56.048 -0.025 0.000 1.298 46 H CB 0.253 30.013 29.762 -0.005 0.000 1.411 46 H HN 0.245 nan 8.280 nan 0.000 0.556 47 Y N 1.529 121.843 120.300 0.023 0.000 2.070 47 Y HA -0.275 4.273 4.550 -0.003 0.000 0.279 47 Y C 2.685 178.575 175.900 -0.016 0.000 1.134 47 Y CA 1.822 59.934 58.100 0.020 0.000 1.113 47 Y CB -0.159 38.317 38.460 0.027 0.000 0.981 47 Y HN 0.125 nan 8.280 nan 0.000 0.487 48 E N 0.603 120.872 120.200 0.114 0.000 2.136 48 E HA -0.298 4.050 4.350 -0.003 0.000 0.208 48 E C 2.335 178.903 176.600 -0.054 0.000 1.035 48 E CA 1.881 58.289 56.400 0.014 0.000 0.838 48 E CB -0.694 28.989 29.700 -0.028 0.000 0.748 48 E HN 0.581 nan 8.360 nan 0.000 0.459 49 L N -0.413 120.740 121.223 -0.117 0.000 2.017 49 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 49 L C 2.511 179.336 176.870 -0.076 0.000 1.073 49 L CA 1.559 56.332 54.840 -0.112 0.000 0.745 49 L CB -0.888 41.059 42.059 -0.188 0.000 0.894 49 L HN 0.261 nan 8.230 nan 0.000 0.432 50 G N -0.901 107.811 108.800 -0.146 0.000 2.480 50 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.216 50 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.216 50 G C 1.646 176.418 174.900 -0.214 0.000 1.200 50 G CA 0.995 45.969 45.100 -0.209 0.000 0.782 50 G HN 0.423 nan 8.290 nan 0.000 0.554 51 S N -0.077 115.475 115.700 -0.246 0.000 2.365 51 S HA -0.215 4.253 4.470 -0.003 0.000 0.225 51 S C 1.965 176.505 174.600 -0.100 0.000 1.039 51 S CA 1.585 59.679 58.200 -0.177 0.000 1.033 51 S CB -0.553 62.568 63.200 -0.130 0.000 0.887 51 S HN 0.527 nan 8.310 nan 0.000 0.447 52 Y N 2.162 122.372 120.300 -0.151 0.000 2.070 52 Y HA -0.141 4.408 4.550 -0.002 0.000 0.279 52 Y C 2.029 177.831 175.900 -0.164 0.000 1.134 52 Y CA 1.442 59.456 58.100 -0.143 0.000 1.113 52 Y CB -0.600 37.784 38.460 -0.126 0.000 0.981 52 Y HN 0.135 nan 8.280 nan 0.000 0.487 53 I N 0.701 121.244 120.570 -0.044 0.000 2.315 53 I HA -0.357 3.811 4.170 -0.003 0.000 0.251 53 I C 2.682 178.704 176.117 -0.158 0.000 1.125 53 I CA 1.953 63.200 61.300 -0.088 0.000 1.392 53 I CB -0.549 37.483 38.000 0.053 0.000 1.065 53 I HN 0.247 nan 8.210 nan 0.000 0.424 54 R N 1.458 121.838 120.500 -0.201 0.000 2.075 54 R HA -0.172 4.166 4.340 -0.003 0.000 0.232 54 R C 2.504 178.687 176.300 -0.195 0.000 1.126 54 R CA 1.508 57.486 56.100 -0.204 0.000 0.963 54 R CB -0.298 29.870 30.300 -0.219 0.000 0.858 54 R HN 0.257 nan 8.270 nan 0.000 0.435 55 R N 0.509 120.862 120.500 -0.246 0.000 2.115 55 R HA -0.092 4.246 4.340 -0.003 0.000 0.226 55 R C 2.424 178.494 176.300 -0.383 0.000 1.100 55 R CA 1.516 57.459 56.100 -0.261 0.000 0.980 55 R CB -0.160 30.000 30.300 -0.232 0.000 0.875 55 R HN 0.246 nan 8.270 nan 0.000 0.445 56 R N -0.834 119.287 120.500 -0.632 0.000 2.161 56 R HA -0.068 4.270 4.340 -0.003 0.000 0.213 56 R C 0.087 175.886 176.300 -0.834 0.000 1.055 56 R CA 0.887 56.479 56.100 -0.846 0.000 0.996 56 R CB 0.229 29.758 30.300 -1.285 0.000 0.901 56 R HN 0.228 nan 8.270 nan 0.000 0.456 57 Y N 0.085 120.281 120.300 -0.174 0.000 2.722 57 Y HA 0.393 4.942 4.550 -0.002 0.000 0.314 57 Y C 1.422 177.320 175.900 -0.004 0.000 1.008 57 Y CA -0.430 57.641 58.100 -0.049 0.000 1.294 57 Y CB 0.712 39.198 38.460 0.043 0.000 1.231 57 Y HN 0.134 nan 8.280 nan 0.000 0.558 58 G N 0.742 109.558 108.800 0.026 0.000 2.587 58 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.217 58 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.217 58 G C 1.794 176.741 174.900 0.078 0.000 1.240 58 G CA 0.975 46.085 45.100 0.018 0.000 0.794 58 G HN 0.342 nan 8.290 nan 0.000 0.580 59 R N -0.954 119.597 120.500 0.086 0.000 2.075 59 R HA 0.039 4.377 4.340 -0.003 0.000 0.232 59 R C 2.327 178.743 176.300 0.193 0.000 1.126 59 R CA 1.021 57.185 56.100 0.108 0.000 0.963 59 R CB -0.601 29.750 30.300 0.085 0.000 0.858 59 R HN 0.346 nan 8.270 nan 0.000 0.435 60 F N 0.965 120.953 119.950 0.064 0.000 2.154 60 F HA -0.132 4.393 4.527 -0.003 0.000 0.301 60 F C 1.274 177.101 175.800 0.046 0.000 1.087 60 F CA 1.471 59.499 58.000 0.047 0.000 1.274 60 F CB 0.033 39.062 39.000 0.047 0.000 1.009 60 F HN -0.055 nan 8.300 nan 0.000 0.485 61 L N -0.172 121.116 121.223 0.108 0.000 2.667 61 L HA 0.096 4.434 4.340 -0.003 0.000 0.232 61 L C 0.752 177.653 176.870 0.051 0.000 1.138 61 L CA 0.184 55.028 54.840 0.007 0.000 0.921 61 L CB -0.806 41.321 42.059 0.113 0.000 1.180 61 L HN 0.094 nan 8.230 nan 0.000 0.487 62 N N 2.505 121.234 118.700 0.049 0.000 2.685 62 N HA -0.291 4.448 4.740 -0.003 0.000 0.251 62 N C 0.175 175.725 175.510 0.066 0.000 1.020 62 N CA 0.988 54.065 53.050 0.046 0.000 0.762 62 N CB -1.111 37.389 38.487 0.021 0.000 0.958 62 N HN 0.573 nan 8.380 nan 0.000 0.539 63 N N -2.502 116.251 118.700 0.088 0.000 2.666 63 N HA -0.254 4.484 4.740 -0.003 0.000 0.248 63 N C -1.202 174.420 175.510 0.186 0.000 1.118 63 N CA 1.327 54.445 53.050 0.112 0.000 0.722 63 N CB -1.582 36.941 38.487 0.060 0.000 1.050 63 N HN 0.640 nan 8.380 nan 0.000 0.550 64 S N -1.035 114.787 115.700 0.204 0.000 2.552 64 S HA 0.315 4.783 4.470 -0.003 0.000 0.314 64 S C -0.768 173.899 174.600 0.111 0.000 1.099 64 S CA -1.039 57.248 58.200 0.144 0.000 1.070 64 S CB 1.292 64.516 63.200 0.041 0.000 0.998 64 S HN 0.283 nan 8.310 nan 0.000 0.474 65 Y N 3.890 124.111 120.300 -0.131 0.000 2.568 65 Y HA 0.308 4.856 4.550 -0.003 0.000 0.338 65 Y C -0.304 175.439 175.900 -0.262 0.000 1.245 65 Y CA -1.093 56.697 58.100 -0.517 0.000 1.667 65 Y CB -0.446 37.505 38.460 -0.848 0.000 1.568 65 Y HN 0.577 nan 8.280 nan 0.000 0.471 66 K N 5.285 125.370 120.400 -0.525 0.000 2.257 66 K HA 0.052 4.370 4.320 -0.003 0.000 0.270 66 K C 0.828 177.126 176.600 -0.503 0.000 1.098 66 K CA -0.215 55.780 56.287 -0.487 0.000 0.943 66 K CB -0.104 32.252 32.500 -0.241 0.000 1.316 66 K HN 0.891 nan 8.250 nan 0.000 0.447 67 H N 1.392 120.007 119.070 -0.757 0.000 2.488 67 H HA -0.259 4.296 4.556 -0.003 0.000 0.293 67 H C 0.713 176.005 175.328 -0.060 0.000 1.090 67 H CA 2.114 58.006 56.048 -0.260 0.000 1.100 67 H CB -0.139 29.503 29.762 -0.200 0.000 1.305 67 H HN 0.648 nan 8.280 nan 0.000 0.575 68 D N -0.533 119.446 120.400 -0.702 0.000 2.388 68 D HA -0.063 4.575 4.640 -0.003 0.000 0.208 68 D C 1.662 177.837 176.300 -0.209 0.000 1.035 68 D CA 0.248 53.977 54.000 -0.450 0.000 0.875 68 D CB -0.120 40.376 40.800 -0.506 0.000 0.984 68 D HN 0.625 nan 8.370 nan 0.000 0.508 69 Q N 0.743 120.430 119.800 -0.188 0.000 2.107 69 Q HA 0.100 4.439 4.340 -0.003 0.000 0.195 69 Q C 0.729 176.737 176.000 0.013 0.000 0.964 69 Q CA 0.570 56.315 55.803 -0.097 0.000 0.833 69 Q CB 0.804 29.462 28.738 -0.134 0.000 0.910 69 Q HN 0.089 nan 8.270 nan 0.000 0.465 70 V N 0.774 120.733 119.914 0.074 0.000 2.607 70 V HA 0.154 4.272 4.120 -0.003 0.000 0.289 70 V C -0.961 175.276 176.094 0.239 0.000 1.053 70 V CA -0.437 61.972 62.300 0.182 0.000 0.996 70 V CB 0.782 32.749 31.823 0.240 0.000 0.995 70 V HN 0.160 nan 8.190 nan 0.000 0.476 71 Y N 4.657 125.010 120.300 0.090 0.000 2.322 71 Y HA 0.660 5.208 4.550 -0.003 0.000 0.324 71 Y C -0.835 175.112 175.900 0.078 0.000 1.027 71 Y CA -0.903 57.249 58.100 0.088 0.000 1.179 71 Y CB 1.151 39.635 38.460 0.040 0.000 1.136 71 Y HN 0.507 nan 8.280 nan 0.000 0.449 72 I N 5.757 126.098 120.570 -0.381 0.000 2.664 72 I HA 0.606 4.774 4.170 -0.003 0.000 0.308 72 I C -0.235 175.730 176.117 -0.253 0.000 0.984 72 I CA -0.834 60.349 61.300 -0.196 0.000 1.213 72 I CB 1.325 39.258 38.000 -0.112 0.000 1.379 72 I HN 0.522 nan 8.210 nan 0.000 0.501 73 R N 1.624 122.130 120.500 0.009 0.000 2.707 73 R HA 0.737 5.076 4.340 -0.003 0.000 0.272 73 R C -1.457 174.922 176.300 0.132 0.000 1.011 73 R CA -0.503 55.699 56.100 0.171 0.000 0.893 73 R CB 2.220 32.810 30.300 0.484 0.000 1.233 73 R HN 0.717 nan 8.270 nan 0.000 0.464 74 S N -0.309 115.454 115.700 0.105 0.000 2.638 74 S HA 0.554 5.022 4.470 -0.003 0.000 0.274 74 S C -1.211 173.429 174.600 0.067 0.000 1.157 74 S CA -0.438 57.792 58.200 0.050 0.000 0.826 74 S CB 1.476 64.686 63.200 0.017 0.000 1.139 74 S HN 0.577 nan 8.310 nan 0.000 0.474 75 T N 0.788 115.381 114.554 0.065 0.000 2.845 75 T HA 0.370 4.718 4.350 -0.003 0.000 0.288 75 T C -0.334 174.415 174.700 0.083 0.000 0.980 75 T CA -0.589 61.594 62.100 0.138 0.000 1.071 75 T CB 0.951 70.042 68.868 0.371 0.000 0.941 75 T HN 0.526 nan 8.240 nan 0.000 0.487 76 D N 2.772 123.192 120.400 0.034 0.000 2.482 76 D HA 0.267 4.905 4.640 -0.003 0.000 0.244 76 D C -0.379 175.925 176.300 0.006 0.000 1.242 76 D CA -0.136 53.867 54.000 0.005 0.000 1.097 76 D CB -0.794 39.992 40.800 -0.023 0.000 1.109 76 D HN 0.483 nan 8.370 nan 0.000 0.510 77 V N 1.488 121.427 119.914 0.043 0.000 3.007 77 V HA 0.272 4.391 4.120 -0.003 0.000 0.311 77 V C 0.808 176.915 176.094 0.021 0.000 1.120 77 V CA -0.984 61.346 62.300 0.049 0.000 0.980 77 V CB 1.987 33.894 31.823 0.139 0.000 1.033 77 V HN 0.045 nan 8.190 nan 0.000 0.429 78 D N 1.687 122.089 120.400 0.004 0.000 2.078 78 D HA -0.133 4.505 4.640 -0.003 0.000 0.193 78 D C 2.159 178.447 176.300 -0.019 0.000 0.990 78 D CA 2.135 56.131 54.000 -0.006 0.000 0.827 78 D CB -0.104 40.691 40.800 -0.008 0.000 0.975 78 D HN 0.763 nan 8.370 nan 0.000 0.451 79 R N 0.445 120.914 120.500 -0.050 0.000 2.154 79 R HA -0.139 4.200 4.340 -0.003 0.000 0.248 79 R C 1.895 178.146 176.300 -0.080 0.000 1.155 79 R CA 1.934 57.973 56.100 -0.101 0.000 0.979 79 R CB -1.438 28.696 30.300 -0.278 0.000 0.869 79 R HN 0.280 nan 8.270 nan 0.000 0.452 80 T N -1.212 113.308 114.554 -0.057 0.000 3.043 80 T HA 0.062 4.411 4.350 -0.003 0.000 0.263 80 T C 1.768 176.459 174.700 -0.015 0.000 1.094 80 T CA 0.232 62.308 62.100 -0.041 0.000 1.127 80 T CB 0.012 68.831 68.868 -0.083 0.000 0.905 80 T HN 0.014 nan 8.240 nan 0.000 0.490 81 L N 0.882 122.102 121.223 -0.005 0.000 2.049 81 L HA 0.338 4.676 4.340 -0.003 0.000 0.203 81 L C 2.652 179.528 176.870 0.010 0.000 1.074 81 L CA 1.582 56.422 54.840 0.001 0.000 0.749 81 L CB -0.770 41.289 42.059 0.000 0.000 0.907 81 L HN 0.261 nan 8.230 nan 0.000 0.439 82 M N -1.948 117.660 119.600 0.012 0.000 2.296 82 M HA -0.146 4.333 4.480 -0.003 0.000 0.265 82 M C 2.194 178.517 176.300 0.037 0.000 1.064 82 M CA 1.107 56.424 55.300 0.029 0.000 1.109 82 M CB -0.375 32.242 32.600 0.028 0.000 1.396 82 M HN 0.110 nan 8.290 nan 0.000 0.430 83 S N 0.546 116.255 115.700 0.016 0.000 2.428 83 S HA 0.012 4.480 4.470 -0.003 0.000 0.230 83 S C 2.024 176.552 174.600 -0.120 0.000 1.014 83 S CA 1.136 59.316 58.200 -0.033 0.000 0.957 83 S CB -0.132 63.047 63.200 -0.034 0.000 0.784 83 S HN 0.556 nan 8.310 nan 0.000 0.499 84 A N 1.069 123.886 122.820 -0.005 0.000 1.975 84 A HA 0.131 4.450 4.320 -0.003 0.000 0.215 84 A C 2.030 179.648 177.584 0.056 0.000 1.170 84 A CA 0.749 52.828 52.037 0.071 0.000 0.656 84 A CB -0.409 18.659 19.000 0.114 0.000 0.821 84 A HN 0.446 nan 8.150 nan 0.000 0.449 85 M N -0.539 119.098 119.600 0.062 0.000 2.077 85 M HA -0.110 4.368 4.480 -0.003 0.000 0.261 85 M C 2.185 178.571 176.300 0.144 0.000 1.070 85 M CA 2.023 57.386 55.300 0.104 0.000 1.125 85 M CB -0.889 31.782 32.600 0.119 0.000 1.339 85 M HN 0.362 nan 8.290 nan 0.000 0.409 86 T N 0.297 114.937 114.554 0.144 0.000 2.803 86 T HA -0.182 4.167 4.350 -0.003 0.000 0.269 86 T C 1.442 176.264 174.700 0.205 0.000 1.052 86 T CA 1.820 64.048 62.100 0.213 0.000 1.136 86 T CB -0.769 68.225 68.868 0.210 0.000 0.864 86 T HN 0.510 nan 8.240 nan 0.000 0.467 87 N N 0.631 119.395 118.700 0.108 0.000 2.039 87 N HA -0.046 4.692 4.740 -0.003 0.000 0.193 87 N C 1.879 177.377 175.510 -0.020 0.000 1.044 87 N CA 0.813 53.869 53.050 0.011 0.000 0.847 87 N CB -0.230 38.196 38.487 -0.101 0.000 1.030 87 N HN 0.259 nan 8.380 nan 0.000 0.422 88 L N 0.644 121.888 121.223 0.035 0.000 2.129 88 L HA -0.147 4.192 4.340 -0.003 0.000 0.212 88 L C 2.067 178.987 176.870 0.084 0.000 1.087 88 L CA 1.055 55.937 54.840 0.071 0.000 0.757 88 L CB -0.415 41.693 42.059 0.082 0.000 0.896 88 L HN 0.304 nan 8.230 nan 0.000 0.434 89 A N -0.950 121.962 122.820 0.152 0.000 2.250 89 A HA 0.312 4.631 4.320 -0.003 0.000 0.208 89 A C 1.680 179.348 177.584 0.140 0.000 1.254 89 A CA 1.129 53.321 52.037 0.258 0.000 0.858 89 A CB -0.468 18.808 19.000 0.460 0.000 0.820 89 A HN 0.420 nan 8.150 nan 0.000 0.484 90 A N -1.903 120.834 122.820 -0.138 0.000 2.591 90 A HA 0.374 4.693 4.320 -0.003 0.000 0.204 90 A C 1.423 178.845 177.584 -0.269 0.000 1.410 90 A CA 0.253 52.069 52.037 -0.367 0.000 1.065 90 A CB -0.180 18.141 19.000 -1.131 0.000 1.362 90 A HN 0.329 nan 8.150 nan 0.000 0.566 91 L N -1.153 119.924 121.223 -0.243 0.000 2.023 91 L HA 0.129 4.467 4.340 -0.003 0.000 0.205 91 L C 0.196 176.797 176.870 -0.449 0.000 1.073 91 L CA 1.402 55.998 54.840 -0.406 0.000 0.745 91 L CB -0.027 41.715 42.059 -0.528 0.000 0.900 91 L HN 0.372 nan 8.230 nan 0.000 0.435 92 F N 1.004 120.929 119.950 -0.041 0.000 2.434 92 F HA 0.322 4.847 4.527 -0.003 0.000 0.316 92 F C -1.934 173.863 175.800 -0.005 0.000 1.222 92 F CA -2.962 55.029 58.000 -0.014 0.000 1.207 92 F CB -0.282 38.699 39.000 -0.031 0.000 1.466 92 F HN -0.009 nan 8.300 nan 0.000 0.545 93 P HA 0.131 nan 4.420 nan 0.000 0.272 93 P C -2.618 174.756 177.300 0.124 0.000 1.223 93 P CA -1.256 61.917 63.100 0.122 0.000 0.784 93 P CB 0.642 32.397 31.700 0.092 0.000 0.923 94 P HA 0.242 nan 4.420 nan 0.000 0.276 94 P C -0.638 176.710 177.300 0.079 0.000 1.230 94 P CA 0.259 63.419 63.100 0.100 0.000 0.776 94 P CB 0.874 32.638 31.700 0.108 0.000 0.888 95 E N 1.048 121.290 120.200 0.069 0.000 2.256 95 E HA 0.445 4.794 4.350 -0.003 0.000 0.268 95 E C 0.879 177.505 176.600 0.043 0.000 0.877 95 E CA -0.709 55.722 56.400 0.051 0.000 0.757 95 E CB 1.592 31.320 29.700 0.047 0.000 1.183 95 E HN 0.615 nan 8.360 nan 0.000 0.418 96 G N 4.018 112.838 108.800 0.032 0.000 2.723 96 G HA2 -0.539 3.420 3.960 -0.003 0.000 0.356 96 G HA3 -0.539 3.420 3.960 -0.003 0.000 0.356 96 G C 1.258 176.177 174.900 0.032 0.000 1.164 96 G CA 1.000 46.116 45.100 0.026 0.000 0.939 96 G HN 0.715 nan 8.290 nan 0.000 0.570 97 N N 0.764 119.482 118.700 0.030 0.000 2.096 97 N HA -0.163 4.576 4.740 -0.003 0.000 0.195 97 N C 1.933 177.471 175.510 0.046 0.000 1.017 97 N CA 2.262 55.331 53.050 0.031 0.000 0.870 97 N CB -0.270 38.230 38.487 0.021 0.000 1.024 97 N HN 0.460 nan 8.380 nan 0.000 0.434 98 S N -0.242 115.493 115.700 0.057 0.000 2.572 98 S HA 0.315 4.783 4.470 -0.003 0.000 0.228 98 S C 0.442 175.124 174.600 0.137 0.000 0.963 98 S CA -0.586 57.666 58.200 0.086 0.000 0.939 98 S CB 0.068 63.309 63.200 0.069 0.000 0.804 98 S HN 0.203 nan 8.310 nan 0.000 0.480 99 I N 2.906 123.531 120.570 0.092 0.000 2.710 99 I HA -0.003 4.165 4.170 -0.003 0.000 0.286 99 I C 1.413 177.590 176.117 0.100 0.000 1.181 99 I CA 0.141 61.474 61.300 0.055 0.000 1.430 99 I CB 0.405 38.399 38.000 -0.010 0.000 1.367 99 I HN 0.519 nan 8.210 nan 0.000 0.577 100 W N 4.176 125.492 121.300 0.027 0.000 3.178 100 W HA 0.241 4.900 4.660 -0.002 0.000 0.241 100 W C 0.219 176.763 176.519 0.043 0.000 1.122 100 W CA 0.127 57.488 57.345 0.026 0.000 1.595 100 W CB -0.354 29.117 29.460 0.020 0.000 0.918 100 W HN 0.374 nan 8.180 nan 0.000 0.700 101 N N 2.588 120.701 118.700 -0.978 0.000 2.443 101 N HA 0.288 5.026 4.740 -0.003 0.000 0.269 101 N C -2.434 172.794 175.510 -0.471 0.000 0.985 101 N CA -2.020 50.569 53.050 -0.769 0.000 0.921 101 N CB 2.399 40.078 38.487 -1.348 0.000 1.195 101 N HN -0.317 nan 8.380 nan 0.000 0.492 102 P HA 0.236 nan 4.420 nan 0.000 0.249 102 P C 0.141 177.369 177.300 -0.120 0.000 1.229 102 P CA 0.477 63.488 63.100 -0.149 0.000 0.788 102 P CB 0.333 31.980 31.700 -0.088 0.000 1.072 103 R N -0.155 120.259 120.500 -0.143 0.000 2.694 103 R HA 0.383 4.722 4.340 -0.003 0.000 0.334 103 R C -0.447 175.793 176.300 -0.101 0.000 1.143 103 R CA -0.233 55.810 56.100 -0.096 0.000 1.073 103 R CB 0.184 30.439 30.300 -0.076 0.000 1.366 103 R HN 0.073 nan 8.270 nan 0.000 0.577 104 L N 1.071 122.218 121.223 -0.128 0.000 2.673 104 L HA 0.207 4.545 4.340 -0.003 0.000 0.255 104 L C -1.459 175.429 176.870 0.031 0.000 1.015 104 L CA -0.310 54.508 54.840 -0.036 0.000 0.930 104 L CB 1.332 43.366 42.059 -0.042 0.000 1.185 104 L HN -0.011 nan 8.230 nan 0.000 0.457 105 L N 3.858 125.138 121.223 0.095 0.000 2.536 105 L HA 0.397 4.735 4.340 -0.003 0.000 0.242 105 L C -1.004 176.024 176.870 0.263 0.000 1.280 105 L CA 0.222 55.132 54.840 0.117 0.000 1.221 105 L CB -0.541 41.565 42.059 0.078 0.000 1.449 105 L HN 0.643 nan 8.230 nan 0.000 0.405 106 W N 2.030 123.397 121.300 0.113 0.000 3.259 106 W HA 0.493 5.151 4.660 -0.003 0.000 0.331 106 W C -1.091 175.633 176.519 0.341 0.000 1.144 106 W CA -0.595 56.864 57.345 0.191 0.000 1.227 106 W CB 1.169 30.733 29.460 0.172 0.000 1.371 106 W HN 0.208 nan 8.180 nan 0.000 0.491 107 Q N 7.019 126.545 119.800 -0.458 0.000 2.241 107 Q HA 0.357 4.696 4.340 -0.003 0.000 0.254 107 Q C -1.950 173.298 176.000 -1.254 0.000 0.917 107 Q CA -1.930 53.552 55.803 -0.536 0.000 0.919 107 Q CB 1.720 30.311 28.738 -0.246 0.000 1.237 107 Q HN 0.236 nan 8.270 nan 0.000 0.434 108 P HA 0.088 nan 4.420 nan 0.000 0.269 108 P C -0.708 176.328 177.300 -0.440 0.000 1.209 108 P CA 0.521 63.214 63.100 -0.679 0.000 0.776 108 P CB 0.882 32.334 31.700 -0.413 0.000 0.876 109 I N 3.064 123.414 120.570 -0.367 0.000 2.644 109 I HA 0.241 4.410 4.170 -0.003 0.000 0.291 109 I C -2.327 173.602 176.117 -0.314 0.000 1.180 109 I CA -2.149 58.866 61.300 -0.475 0.000 1.040 109 I CB 2.778 40.341 38.000 -0.728 0.000 1.255 109 I HN 0.223 nan 8.210 nan 0.000 0.422 110 P HA 0.255 nan 4.420 nan 0.000 0.293 110 P C -0.693 176.344 177.300 -0.438 0.000 1.313 110 P CA -0.295 62.613 63.100 -0.319 0.000 0.787 110 P CB 1.760 33.275 31.700 -0.308 0.000 0.910 111 V N 5.571 125.291 119.914 -0.324 0.000 2.389 111 V HA 0.069 4.187 4.120 -0.003 0.000 0.264 111 V C 0.804 176.697 176.094 -0.335 0.000 1.049 111 V CA -0.350 61.790 62.300 -0.266 0.000 0.932 111 V CB -0.475 31.279 31.823 -0.115 0.000 1.011 111 V HN 0.575 nan 8.190 nan 0.000 0.475 112 H N 3.199 122.189 119.070 -0.133 0.000 2.690 112 H HA 0.386 4.940 4.556 -0.003 0.000 0.314 112 H C 0.372 175.691 175.328 -0.015 0.000 1.069 112 H CA 0.220 56.219 56.048 -0.083 0.000 1.436 112 H CB 1.784 31.467 29.762 -0.131 0.000 1.462 112 H HN 0.680 nan 8.280 nan 0.000 0.511 113 T N 2.077 116.701 114.554 0.117 0.000 2.604 113 T HA 0.633 4.982 4.350 -0.003 0.000 0.267 113 T C -0.795 173.953 174.700 0.081 0.000 0.923 113 T CA -0.487 61.668 62.100 0.091 0.000 1.077 113 T CB 1.104 69.998 68.868 0.044 0.000 1.392 113 T HN 0.276 nan 8.240 nan 0.000 0.531 114 V N 1.081 121.020 119.914 0.042 0.000 3.188 114 V HA 0.534 4.652 4.120 -0.003 0.000 0.305 114 V C -0.481 175.602 176.094 -0.018 0.000 1.232 114 V CA -1.068 61.240 62.300 0.014 0.000 1.043 114 V CB 2.385 34.210 31.823 0.002 0.000 1.068 114 V HN 1.090 nan 8.190 nan 0.000 0.439 115 S N 1.656 117.334 115.700 -0.035 0.000 2.564 115 S HA 0.362 4.831 4.470 -0.003 0.000 0.278 115 S C 1.107 175.644 174.600 -0.104 0.000 1.333 115 S CA -0.568 57.595 58.200 -0.061 0.000 1.048 115 S CB 0.649 63.817 63.200 -0.053 0.000 0.900 115 S HN 0.540 nan 8.310 nan 0.000 0.505 116 L N 2.572 123.696 121.223 -0.166 0.000 2.030 116 L HA -0.276 4.063 4.340 -0.003 0.000 0.222 116 L C 2.794 179.543 176.870 -0.202 0.000 1.082 116 L CA 2.287 56.950 54.840 -0.296 0.000 0.785 116 L CB -1.445 40.373 42.059 -0.401 0.000 0.895 116 L HN 0.920 nan 8.230 nan 0.000 0.439 117 S N -1.703 113.917 115.700 -0.133 0.000 2.500 117 S HA -0.153 4.315 4.470 -0.003 0.000 0.239 117 S C 1.662 176.218 174.600 -0.074 0.000 0.989 117 S CA 1.303 59.452 58.200 -0.086 0.000 0.951 117 S CB -0.214 62.951 63.200 -0.058 0.000 0.759 117 S HN 0.438 nan 8.310 nan 0.000 0.523 118 E N 0.693 120.840 120.200 -0.090 0.000 2.490 118 E HA 0.214 4.563 4.350 -0.003 0.000 0.209 118 E C -0.407 176.106 176.600 -0.146 0.000 0.971 118 E CA -0.175 56.169 56.400 -0.094 0.000 0.988 118 E CB 0.141 29.800 29.700 -0.067 0.000 1.029 118 E HN 0.281 nan 8.360 nan 0.000 0.496 119 D N 0.917 121.228 120.400 -0.149 0.000 2.389 119 D HA 0.003 4.641 4.640 -0.003 0.000 0.263 119 D C -0.044 176.031 176.300 -0.374 0.000 1.255 119 D CA 0.400 54.300 54.000 -0.167 0.000 0.914 119 D CB 0.400 41.168 40.800 -0.054 0.000 1.116 119 D HN -0.069 nan 8.370 nan 0.000 0.502 120 R N 3.198 123.418 120.500 -0.466 0.000 2.748 120 R HA 0.213 4.552 4.340 -0.003 0.000 0.395 120 R C 0.411 176.377 176.300 -0.556 0.000 1.128 120 R CA -0.078 55.455 56.100 -0.944 0.000 1.042 120 R CB 0.277 30.113 30.300 -0.774 0.000 1.392 120 R HN 0.346 nan 8.270 nan 0.000 0.582 121 L N -1.899 119.206 121.223 -0.197 0.000 2.406 121 L HA 0.320 4.659 4.340 -0.003 0.000 0.228 121 L C 0.115 177.036 176.870 0.085 0.000 1.081 121 L CA 0.750 55.588 54.840 -0.002 0.000 1.089 121 L CB 0.593 42.591 42.059 -0.101 0.000 2.191 121 L HN 0.150 nan 8.230 nan 0.000 0.520 122 L N -1.308 119.975 121.223 0.099 0.000 3.039 122 L HA 0.269 4.607 4.340 -0.003 0.000 0.269 122 L C -0.385 176.644 176.870 0.266 0.000 1.169 122 L CA -0.184 54.728 54.840 0.120 0.000 0.986 122 L CB 0.512 42.599 42.059 0.046 0.000 1.377 122 L HN 0.070 nan 8.230 nan 0.000 0.575 123 Y N 2.374 122.772 120.300 0.164 0.000 2.636 123 Y HA 0.394 4.942 4.550 -0.003 0.000 0.341 123 Y C -0.022 176.039 175.900 0.267 0.000 1.169 123 Y CA -0.669 57.542 58.100 0.185 0.000 1.498 123 Y CB -0.050 38.463 38.460 0.088 0.000 1.362 123 Y HN -0.047 nan 8.280 nan 0.000 0.494 124 L N 7.047 128.272 121.223 0.003 0.000 2.448 124 L HA 0.525 4.863 4.340 -0.003 0.000 0.258 124 L C -1.936 174.875 176.870 -0.098 0.000 1.104 124 L CA -2.037 52.837 54.840 0.056 0.000 0.800 124 L CB 0.463 42.530 42.059 0.013 0.000 1.241 124 L HN 0.397 nan 8.230 nan 0.000 0.472 125 P HA 0.034 nan 4.420 nan 0.000 0.275 125 P C -0.341 176.971 177.300 0.021 0.000 1.227 125 P CA -0.192 62.854 63.100 -0.089 0.000 0.781 125 P CB 0.400 31.960 31.700 -0.233 0.000 0.906 126 F N 2.670 122.533 119.950 -0.144 0.000 2.763 126 F HA 0.083 4.608 4.527 -0.003 0.000 0.309 126 F C 2.051 177.917 175.800 0.109 0.000 1.267 126 F CA -0.415 57.617 58.000 0.053 0.000 1.417 126 F CB -1.589 37.560 39.000 0.247 0.000 1.223 126 F HN 0.440 nan 8.300 nan 0.000 0.539 127 R N 0.672 121.276 120.500 0.173 0.000 2.600 127 R HA -0.353 3.985 4.340 -0.003 0.000 0.166 127 R C 1.848 178.233 176.300 0.141 0.000 0.698 127 R CA 2.649 58.829 56.100 0.134 0.000 0.386 127 R CB -1.377 28.995 30.300 0.120 0.000 0.668 127 R HN 0.516 nan 8.270 nan 0.000 0.279 128 D N 0.436 120.934 120.400 0.164 0.000 2.309 128 D HA -0.122 4.517 4.640 -0.003 0.000 0.212 128 D C 0.640 176.955 176.300 0.025 0.000 0.968 128 D CA 0.842 54.903 54.000 0.101 0.000 0.882 128 D CB -0.387 40.489 40.800 0.127 0.000 0.918 128 D HN 0.317 nan 8.370 nan 0.000 0.503 129 c N 2.327 120.934 118.600 0.011 0.000 2.540 129 c HA 0.187 4.755 4.570 -0.003 0.000 0.377 129 c C -1.015 173.059 174.090 -0.025 0.000 1.274 129 c CA -1.537 54.696 56.329 -0.161 0.000 1.718 129 c CB 0.326 42.666 42.510 -0.285 0.000 2.391 129 c HN 0.062 nan 8.230 nan 0.000 0.565 130 P HA -0.159 nan 4.420 nan 0.000 0.214 130 P C 1.787 179.083 177.300 -0.007 0.000 1.163 130 P CA 1.345 64.431 63.100 -0.023 0.000 0.889 130 P CB -0.030 31.643 31.700 -0.044 0.000 0.790 131 R N -0.803 119.682 120.500 -0.025 0.000 2.105 131 R HA -0.151 4.188 4.340 -0.003 0.000 0.239 131 R C 2.062 178.374 176.300 0.019 0.000 1.135 131 R CA 1.487 57.578 56.100 -0.015 0.000 0.967 131 R CB -1.842 28.441 30.300 -0.028 0.000 0.861 131 R HN 0.116 nan 8.270 nan 0.000 0.442 132 F N 0.766 120.684 119.950 -0.054 0.000 2.102 132 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 132 F C 2.076 177.854 175.800 -0.037 0.000 1.105 132 F CA 1.773 59.756 58.000 -0.027 0.000 1.239 132 F CB -0.394 38.609 39.000 0.005 0.000 0.991 132 F HN 0.094 nan 8.300 nan 0.000 0.474 133 Q N 0.622 120.453 119.800 0.052 0.000 2.181 133 Q HA -0.231 4.107 4.340 -0.003 0.000 0.205 133 Q C 2.170 178.088 176.000 -0.137 0.000 0.980 133 Q CA 1.905 57.672 55.803 -0.059 0.000 0.862 133 Q CB -0.420 28.317 28.738 -0.002 0.000 0.905 133 Q HN 0.607 nan 8.270 nan 0.000 0.429 134 E N -0.634 119.504 120.200 -0.103 0.000 2.051 134 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 134 E C 1.702 178.233 176.600 -0.114 0.000 0.991 134 E CA 1.091 57.438 56.400 -0.089 0.000 0.799 134 E CB -0.069 29.598 29.700 -0.055 0.000 0.748 134 E HN 0.338 nan 8.360 nan 0.000 0.449 135 L N 0.511 121.630 121.223 -0.174 0.000 2.056 135 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 135 L C 2.285 179.033 176.870 -0.203 0.000 1.078 135 L CA 1.326 56.070 54.840 -0.160 0.000 0.749 135 L CB -0.406 41.514 42.059 -0.232 0.000 0.901 135 L HN 0.099 nan 8.230 nan 0.000 0.433 136 K N -0.202 119.958 120.400 -0.400 0.000 2.525 136 K HA 0.009 4.327 4.320 -0.003 0.000 0.192 136 K C 1.437 177.881 176.600 -0.261 0.000 1.029 136 K CA 1.068 57.121 56.287 -0.391 0.000 1.029 136 K CB -0.278 31.837 32.500 -0.641 0.000 0.814 136 K HN 0.262 nan 8.250 nan 0.000 0.503 137 S N 0.452 116.035 115.700 -0.195 0.000 2.506 137 S HA 0.048 4.517 4.470 -0.003 0.000 0.230 137 S C 1.641 176.152 174.600 -0.149 0.000 1.066 137 S CA -0.159 57.949 58.200 -0.154 0.000 0.940 137 S CB -0.224 62.909 63.200 -0.113 0.000 0.818 137 S HN 0.342 nan 8.310 nan 0.000 0.518 138 E N 1.556 121.682 120.200 -0.122 0.000 2.209 138 E HA -0.105 4.243 4.350 -0.003 0.000 0.196 138 E C 1.752 178.109 176.600 -0.405 0.000 0.993 138 E CA 1.529 57.818 56.400 -0.185 0.000 0.819 138 E CB -0.539 29.143 29.700 -0.029 0.000 0.745 138 E HN 0.533 nan 8.360 nan 0.000 0.477 139 T N 1.969 116.382 114.554 -0.235 0.000 2.674 139 T HA -0.138 4.210 4.350 -0.003 0.000 0.265 139 T C 1.820 176.381 174.700 -0.232 0.000 1.039 139 T CA 0.655 62.638 62.100 -0.194 0.000 1.150 139 T CB -0.145 68.633 68.868 -0.150 0.000 0.864 139 T HN 0.084 nan 8.240 nan 0.000 0.427 140 L N 0.465 121.494 121.223 -0.324 0.000 2.083 140 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 140 L C 2.222 179.081 176.870 -0.018 0.000 1.083 140 L CA 1.807 56.440 54.840 -0.344 0.000 0.752 140 L CB -0.604 41.277 42.059 -0.296 0.000 0.899 140 L HN 0.212 nan 8.230 nan 0.000 0.433 141 K N -0.206 120.154 120.400 -0.066 0.000 2.366 141 K HA -0.007 4.311 4.320 -0.003 0.000 0.198 141 K C 1.216 177.809 176.600 -0.013 0.000 1.044 141 K CA 0.135 56.407 56.287 -0.025 0.000 0.973 141 K CB -0.117 32.343 32.500 -0.066 0.000 0.767 141 K HN 0.386 nan 8.250 nan 0.000 0.475 142 S N -0.041 115.632 115.700 -0.046 0.000 2.661 142 S HA 0.084 4.553 4.470 -0.003 0.000 0.265 142 S C 1.289 175.906 174.600 0.028 0.000 1.225 142 S CA -0.711 57.444 58.200 -0.076 0.000 0.986 142 S CB 1.143 64.195 63.200 -0.246 0.000 1.008 142 S HN 0.251 nan 8.310 nan 0.000 0.565 143 E N 0.768 120.969 120.200 0.002 0.000 1.995 143 E HA -0.251 4.097 4.350 -0.003 0.000 0.207 143 E C 1.590 178.199 176.600 0.016 0.000 1.016 143 E CA 1.673 58.080 56.400 0.011 0.000 0.865 143 E CB -0.735 28.976 29.700 0.018 0.000 0.797 143 E HN 0.732 nan 8.360 nan 0.000 0.491 144 E N -0.059 120.171 120.200 0.049 0.000 2.171 144 E HA -0.175 4.173 4.350 -0.003 0.000 0.197 144 E C 1.862 178.465 176.600 0.004 0.000 0.997 144 E CA 0.826 57.249 56.400 0.039 0.000 0.810 144 E CB -0.591 29.156 29.700 0.079 0.000 0.738 144 E HN 0.348 nan 8.360 nan 0.000 0.467 145 F N 0.929 120.877 119.950 -0.004 0.000 2.039 145 F HA -0.192 4.334 4.527 -0.003 0.000 0.294 145 F C 2.081 177.880 175.800 -0.002 0.000 1.130 145 F CA 0.941 58.937 58.000 -0.008 0.000 1.189 145 F CB -0.490 38.495 39.000 -0.025 0.000 0.983 145 F HN -0.036 nan 8.300 nan 0.000 0.471 146 L N 1.072 122.011 121.223 -0.472 0.000 2.012 146 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 146 L C 2.460 179.146 176.870 -0.306 0.000 1.073 146 L CA 2.072 56.678 54.840 -0.390 0.000 0.748 146 L CB -1.700 40.306 42.059 -0.088 0.000 0.891 146 L HN 0.254 nan 8.230 nan 0.000 0.431 147 K N 0.373 120.654 120.400 -0.198 0.000 2.044 147 K HA -0.219 4.100 4.320 -0.003 0.000 0.210 147 K C 2.233 178.746 176.600 -0.146 0.000 1.049 147 K CA 1.736 57.947 56.287 -0.125 0.000 0.927 147 K CB -0.426 32.028 32.500 -0.077 0.000 0.713 147 K HN 0.131 nan 8.250 nan 0.000 0.443 148 R N -0.473 119.895 120.500 -0.220 0.000 2.115 148 R HA 0.012 4.350 4.340 -0.003 0.000 0.226 148 R C 1.946 178.160 176.300 -0.143 0.000 1.100 148 R CA 1.016 57.017 56.100 -0.165 0.000 0.980 148 R CB -0.246 29.956 30.300 -0.164 0.000 0.875 148 R HN 0.281 nan 8.270 nan 0.000 0.445 149 L N 0.732 121.723 121.223 -0.386 0.000 2.610 149 L HA -0.004 4.335 4.340 -0.003 0.000 0.232 149 L C 1.507 178.368 176.870 -0.014 0.000 1.149 149 L CA 1.303 56.013 54.840 -0.217 0.000 0.872 149 L CB 0.036 41.849 42.059 -0.409 0.000 0.992 149 L HN -0.002 nan 8.230 nan 0.000 0.447 150 Q N 0.316 120.085 119.800 -0.051 0.000 2.083 150 Q HA -0.002 4.337 4.340 -0.003 0.000 0.198 150 Q C -0.468 175.525 176.000 -0.011 0.000 0.969 150 Q CA 1.695 57.483 55.803 -0.025 0.000 0.838 150 Q CB -1.305 27.401 28.738 -0.054 0.000 0.900 150 Q HN 0.383 nan 8.270 nan 0.000 0.436 151 P HA -0.192 nan 4.420 nan 0.000 0.218 151 P C 0.485 177.681 177.300 -0.174 0.000 1.146 151 P CA 1.413 64.396 63.100 -0.196 0.000 0.820 151 P CB -0.087 31.371 31.700 -0.403 0.000 0.778 152 Y N -0.408 119.890 120.300 -0.003 0.000 2.397 152 Y HA 0.052 4.601 4.550 -0.003 0.000 0.292 152 Y C 2.416 178.359 175.900 0.072 0.000 1.115 152 Y CA 0.521 58.654 58.100 0.055 0.000 1.208 152 Y CB -0.566 37.921 38.460 0.045 0.000 1.046 152 Y HN -0.265 nan 8.280 nan 0.000 0.552 153 K N 0.448 120.943 120.400 0.159 0.000 2.148 153 K HA -0.293 4.025 4.320 -0.003 0.000 0.213 153 K C 2.368 179.009 176.600 0.070 0.000 1.050 153 K CA 1.720 58.059 56.287 0.088 0.000 0.932 153 K CB -0.858 31.667 32.500 0.041 0.000 0.717 153 K HN 0.341 nan 8.250 nan 0.000 0.462 154 S N -0.116 115.628 115.700 0.073 0.000 2.343 154 S HA -0.163 4.306 4.470 -0.003 0.000 0.219 154 S C 1.927 176.579 174.600 0.087 0.000 1.033 154 S CA 1.319 59.557 58.200 0.063 0.000 1.014 154 S CB -0.516 62.724 63.200 0.066 0.000 0.915 154 S HN 0.344 nan 8.310 nan 0.000 0.435 155 F N 2.409 122.368 119.950 0.015 0.000 2.154 155 F HA -0.060 4.465 4.527 -0.002 0.000 0.301 155 F C 1.867 177.670 175.800 0.005 0.000 1.087 155 F CA 1.218 59.229 58.000 0.018 0.000 1.274 155 F CB -0.682 38.357 39.000 0.064 0.000 1.009 155 F HN 0.260 nan 8.300 nan 0.000 0.485 156 I N 0.405 120.876 120.570 -0.164 0.000 2.068 156 I HA -0.416 3.753 4.170 -0.003 0.000 0.238 156 I C 2.109 178.054 176.117 -0.286 0.000 1.046 156 I CA 2.182 63.342 61.300 -0.234 0.000 1.306 156 I CB -0.828 37.151 38.000 -0.035 0.000 1.023 156 I HN 0.110 nan 8.210 nan 0.000 0.399 157 D N 0.333 120.631 120.400 -0.171 0.000 2.357 157 D HA -0.137 4.501 4.640 -0.003 0.000 0.216 157 D C 1.927 178.098 176.300 -0.213 0.000 0.973 157 D CA 1.664 55.570 54.000 -0.156 0.000 0.912 157 D CB 0.036 40.784 40.800 -0.086 0.000 0.900 157 D HN 0.521 nan 8.370 nan 0.000 0.501 158 T N 0.108 114.482 114.554 -0.299 0.000 2.937 158 T HA 0.010 4.358 4.350 -0.003 0.000 0.260 158 T C 2.361 176.789 174.700 -0.453 0.000 1.051 158 T CA 0.116 62.025 62.100 -0.319 0.000 1.141 158 T CB -0.133 68.567 68.868 -0.280 0.000 0.879 158 T HN 0.116 nan 8.240 nan 0.000 0.459 159 L N 1.065 121.942 121.223 -0.577 0.000 2.079 159 L HA -0.030 4.308 4.340 -0.003 0.000 0.210 159 L C -0.571 175.939 176.870 -0.600 0.000 1.081 159 L CA 1.257 55.698 54.840 -0.665 0.000 0.752 159 L CB -1.700 39.996 42.059 -0.605 0.000 0.896 159 L HN 0.186 nan 8.230 nan 0.000 0.433 160 P HA -0.106 nan 4.420 nan 0.000 0.218 160 P C 1.648 178.736 177.300 -0.354 0.000 1.149 160 P CA 1.283 64.143 63.100 -0.399 0.000 0.817 160 P CB 0.095 31.648 31.700 -0.247 0.000 0.785 161 S N -1.077 114.425 115.700 -0.331 0.000 2.406 161 S HA -0.015 4.453 4.470 -0.003 0.000 0.228 161 S C 1.729 176.126 174.600 -0.338 0.000 1.020 161 S CA 0.847 58.887 58.200 -0.266 0.000 0.965 161 S CB -0.872 62.195 63.200 -0.221 0.000 0.798 161 S HN 0.093 nan 8.310 nan 0.000 0.488 162 L N 1.483 122.357 121.223 -0.582 0.000 1.950 162 L HA -0.101 4.238 4.340 -0.003 0.000 0.210 162 L C 2.862 179.404 176.870 -0.546 0.000 1.079 162 L CA 1.554 55.845 54.840 -0.914 0.000 0.754 162 L CB -1.125 39.829 42.059 -1.842 0.000 0.889 162 L HN 0.393 nan 8.230 nan 0.000 0.433 163 S N -0.290 115.032 115.700 -0.631 0.000 2.336 163 S HA -0.004 4.464 4.470 -0.003 0.000 0.214 163 S C 1.441 175.998 174.600 -0.072 0.000 1.032 163 S CA 0.881 58.884 58.200 -0.328 0.000 1.001 163 S CB -0.576 62.221 63.200 -0.672 0.000 0.953 163 S HN 0.610 nan 8.310 nan 0.000 0.430 164 G N 0.697 109.337 108.800 -0.268 0.000 2.165 164 G HA2 0.135 4.094 3.960 -0.003 0.000 0.144 164 G HA3 0.135 4.094 3.960 -0.003 0.000 0.144 164 G C -0.346 174.598 174.900 0.074 0.000 1.049 164 G CA -0.336 44.747 45.100 -0.028 0.000 0.741 164 G HN 1.035 nan 8.290 nan 0.000 0.493 165 F N -1.386 118.592 119.950 0.047 0.000 2.581 165 F HA 0.746 5.272 4.527 -0.003 0.000 0.311 165 F C 0.411 176.217 175.800 0.010 0.000 1.113 165 F CA -1.712 56.314 58.000 0.042 0.000 0.935 165 F CB 0.978 40.018 39.000 0.067 0.000 1.232 165 F HN -0.060 nan 8.300 nan 0.000 0.445 166 E N 0.025 120.327 120.200 0.171 0.000 2.502 166 E HA -0.060 4.289 4.350 -0.003 0.000 0.194 166 E C -0.521 176.157 176.600 0.130 0.000 1.062 166 E CA 0.244 56.689 56.400 0.075 0.000 0.867 166 E CB 0.041 29.775 29.700 0.056 0.000 0.888 166 E HN 0.550 nan 8.360 nan 0.000 0.510 167 D N 0.585 121.167 120.400 0.304 0.000 2.304 167 D HA 0.000 4.639 4.640 -0.003 0.000 0.250 167 D C 0.953 177.382 176.300 0.215 0.000 1.107 167 D CA 0.020 54.159 54.000 0.231 0.000 0.885 167 D CB 1.075 42.006 40.800 0.218 0.000 1.192 167 D HN -0.190 nan 8.370 nan 0.000 0.436 168 Q N 1.696 121.572 119.800 0.126 0.000 2.163 168 Q HA -0.025 4.314 4.340 -0.003 0.000 0.198 168 Q C 0.276 176.350 176.000 0.124 0.000 0.954 168 Q CA 0.488 56.348 55.803 0.095 0.000 0.851 168 Q CB -0.413 28.363 28.738 0.065 0.000 0.928 168 Q HN 0.674 nan 8.270 nan 0.000 0.459 169 D N 1.044 121.521 120.400 0.128 0.000 2.571 169 D HA -0.116 4.522 4.640 -0.003 0.000 0.231 169 D C 1.156 177.564 176.300 0.179 0.000 1.133 169 D CA 0.145 54.225 54.000 0.135 0.000 0.862 169 D CB 0.857 41.723 40.800 0.110 0.000 1.179 169 D HN 0.067 nan 8.370 nan 0.000 0.474 170 L N 3.635 124.966 121.223 0.181 0.000 2.191 170 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 170 L C 2.217 179.263 176.870 0.293 0.000 1.103 170 L CA 0.586 55.548 54.840 0.204 0.000 0.769 170 L CB -0.414 41.744 42.059 0.165 0.000 0.908 170 L HN 0.480 nan 8.230 nan 0.000 0.438 171 F N 1.296 121.348 119.950 0.170 0.000 2.084 171 F HA -0.178 4.348 4.527 -0.001 0.000 0.296 171 F C 2.603 178.496 175.800 0.155 0.000 1.111 171 F CA 1.486 59.623 58.000 0.229 0.000 1.224 171 F CB 0.022 39.105 39.000 0.139 0.000 0.991 171 F HN 0.017 nan 8.300 nan 0.000 0.471 172 E N 0.308 120.660 120.200 0.255 0.000 2.204 172 E HA -0.171 4.178 4.350 -0.003 0.000 0.195 172 E C 2.379 179.044 176.600 0.109 0.000 0.990 172 E CA 0.818 57.254 56.400 0.061 0.000 0.821 172 E CB -0.526 29.140 29.700 -0.056 0.000 0.750 172 E HN 0.379 nan 8.360 nan 0.000 0.477 173 I N -0.087 120.622 120.570 0.231 0.000 2.226 173 I HA -0.215 3.954 4.170 -0.003 0.000 0.245 173 I C 2.245 178.551 176.117 0.314 0.000 1.100 173 I CA 0.794 62.269 61.300 0.293 0.000 1.374 173 I CB -1.264 36.876 38.000 0.232 0.000 1.057 173 I HN 0.232 nan 8.210 nan 0.000 0.413 174 W N 2.635 123.964 121.300 0.048 0.000 2.353 174 W HA -0.185 4.473 4.660 -0.003 0.000 0.319 174 W C 2.767 179.304 176.519 0.029 0.000 1.207 174 W CA 2.069 59.434 57.345 0.034 0.000 1.291 174 W CB -0.859 28.503 29.460 -0.163 0.000 1.159 174 W HN 0.118 nan 8.180 nan 0.000 0.478 175 S N 0.373 115.943 115.700 -0.217 0.000 2.325 175 S HA -0.091 4.377 4.470 -0.003 0.000 0.214 175 S C 1.893 176.431 174.600 -0.104 0.000 1.031 175 S CA 1.136 59.117 58.200 -0.365 0.000 0.972 175 S CB -0.739 62.162 63.200 -0.498 0.000 0.908 175 S HN 0.212 nan 8.310 nan 0.000 0.453 176 R N 0.286 120.748 120.500 -0.064 0.000 2.235 176 R HA 0.257 4.596 4.340 -0.003 0.000 0.213 176 R C 1.797 178.297 176.300 0.334 0.000 1.059 176 R CA 0.569 56.667 56.100 -0.002 0.000 0.997 176 R CB -0.039 30.032 30.300 -0.382 0.000 0.884 176 R HN 0.385 nan 8.270 nan 0.000 0.462 177 L N -2.425 119.030 121.223 0.388 0.000 2.588 177 L HA 0.057 4.396 4.340 -0.003 0.000 0.194 177 L C 1.523 178.647 176.870 0.423 0.000 1.070 177 L CA 0.059 55.175 54.840 0.459 0.000 0.852 177 L CB -0.314 41.972 42.059 0.379 0.000 1.199 177 L HN 0.102 nan 8.230 nan 0.000 0.486 178 Y N 1.240 121.715 120.300 0.291 0.000 2.089 178 Y HA -0.298 4.250 4.550 -0.003 0.000 0.282 178 Y C 2.360 178.456 175.900 0.327 0.000 1.139 178 Y CA 1.976 60.263 58.100 0.312 0.000 1.123 178 Y CB -0.449 38.207 38.460 0.327 0.000 0.980 178 Y HN 0.260 nan 8.280 nan 0.000 0.493 179 D N 0.064 120.522 120.400 0.097 0.000 2.182 179 D HA -0.199 4.440 4.640 -0.003 0.000 0.193 179 D C -0.567 175.786 176.300 0.089 0.000 0.999 179 D CA 2.632 56.638 54.000 0.011 0.000 0.850 179 D CB -1.369 39.401 40.800 -0.050 0.000 0.994 179 D HN 0.258 nan 8.370 nan 0.000 0.450 180 P HA -0.152 nan 4.420 nan 0.000 0.217 180 P C 2.116 179.565 177.300 0.250 0.000 1.148 180 P CA 1.083 64.266 63.100 0.138 0.000 0.834 180 P CB -0.173 31.581 31.700 0.091 0.000 0.783 181 L N -2.108 119.275 121.223 0.266 0.000 2.023 181 L HA -0.151 4.188 4.340 -0.003 0.000 0.205 181 L C 2.953 179.891 176.870 0.114 0.000 1.073 181 L CA 1.484 56.454 54.840 0.215 0.000 0.745 181 L CB -1.273 40.923 42.059 0.227 0.000 0.900 181 L HN -0.094 nan 8.230 nan 0.000 0.435 182 Y N 0.093 120.342 120.300 -0.085 0.000 2.128 182 Y HA -0.353 4.195 4.550 -0.002 0.000 0.284 182 Y C 2.672 178.623 175.900 0.086 0.000 1.154 182 Y CA 1.746 59.756 58.100 -0.151 0.000 1.149 182 Y CB -0.550 37.571 38.460 -0.565 0.000 0.976 182 Y HN 0.176 nan 8.280 nan 0.000 0.505 183 C N 1.433 120.885 119.300 0.254 0.000 2.473 183 C HA -0.183 4.276 4.460 -0.003 0.000 0.279 183 C C 2.697 178.036 174.990 0.581 0.000 1.250 183 C CA 1.555 60.865 59.018 0.486 0.000 1.713 183 C CB -1.227 26.788 27.740 0.458 0.000 2.066 183 C HN 0.747 nan 8.230 nan 0.000 0.474 184 E N 1.642 122.161 120.200 0.531 0.000 2.338 184 E HA -0.136 4.213 4.350 -0.003 0.000 0.197 184 E C 1.797 178.602 176.600 0.342 0.000 1.007 184 E CA 1.577 58.312 56.400 0.558 0.000 0.849 184 E CB -0.428 29.494 29.700 0.369 0.000 0.774 184 E HN 0.756 nan 8.360 nan 0.000 0.506 185 S N 1.007 116.793 115.700 0.143 0.000 2.395 185 S HA -0.063 4.405 4.470 -0.003 0.000 0.225 185 S C 2.163 176.714 174.600 -0.082 0.000 1.027 185 S CA 0.578 58.782 58.200 0.007 0.000 0.965 185 S CB -0.452 62.709 63.200 -0.064 0.000 0.812 185 S HN 0.137 nan 8.310 nan 0.000 0.482 186 V N 2.129 121.953 119.914 -0.150 0.000 2.469 186 V HA -0.181 3.937 4.120 -0.003 0.000 0.251 186 V C 1.493 177.385 176.094 -0.337 0.000 1.064 186 V CA 1.918 64.083 62.300 -0.224 0.000 1.066 186 V CB -0.808 30.945 31.823 -0.117 0.000 0.667 186 V HN 0.656 nan 8.190 nan 0.000 0.461 187 H N -0.180 118.868 119.070 -0.036 0.000 2.537 187 H HA 0.244 4.798 4.556 -0.003 0.000 0.295 187 H C 1.462 176.551 175.328 -0.398 0.000 1.054 187 H CA 0.509 56.427 56.048 -0.217 0.000 1.156 187 H CB -0.312 29.346 29.762 -0.173 0.000 1.468 187 H HN 0.477 nan 8.280 nan 0.000 0.551 188 N N 0.126 118.715 118.700 -0.186 0.000 2.900 188 N HA -0.246 4.492 4.740 -0.003 0.000 0.240 188 N C -0.771 174.645 175.510 -0.156 0.000 0.953 188 N CA 0.130 53.059 53.050 -0.201 0.000 0.950 188 N CB -1.340 36.982 38.487 -0.275 0.000 1.102 188 N HN 0.165 nan 8.380 nan 0.000 0.593 189 F N 2.546 122.432 119.950 -0.107 0.000 2.607 189 F HA 0.064 4.589 4.527 -0.002 0.000 0.374 189 F C 1.538 177.295 175.800 -0.071 0.000 1.104 189 F CA 0.961 58.895 58.000 -0.111 0.000 1.296 189 F CB 0.393 39.305 39.000 -0.146 0.000 1.085 189 F HN 0.003 nan 8.300 nan 0.000 0.584 190 T N 4.092 118.728 114.554 0.136 0.000 2.902 190 T HA 0.443 4.792 4.350 -0.003 0.000 0.301 190 T C -0.076 174.647 174.700 0.039 0.000 1.012 190 T CA -0.798 61.333 62.100 0.052 0.000 1.151 190 T CB 0.171 69.056 68.868 0.030 0.000 0.946 190 T HN 0.607 nan 8.240 nan 0.000 0.542 191 L N 1.439 122.664 121.223 0.002 0.000 2.464 191 L HA 0.865 5.204 4.340 -0.003 0.000 0.264 191 L C -2.171 174.628 176.870 -0.118 0.000 1.062 191 L CA -2.505 52.315 54.840 -0.033 0.000 0.935 191 L CB -0.085 41.967 42.059 -0.012 0.000 1.603 191 L HN 0.369 nan 8.230 nan 0.000 0.528 192 P HA 0.098 nan 4.420 nan 0.000 0.272 192 P C 0.444 177.530 177.300 -0.356 0.000 1.240 192 P CA -0.013 62.831 63.100 -0.426 0.000 0.791 192 P CB 0.835 31.956 31.700 -0.965 0.000 0.978 193 T N -2.503 111.890 114.554 -0.267 0.000 2.699 193 T HA -0.158 4.191 4.350 -0.003 0.000 0.268 193 T C 1.401 176.113 174.700 0.020 0.000 1.036 193 T CA 1.128 63.182 62.100 -0.076 0.000 1.147 193 T CB -0.890 67.993 68.868 0.025 0.000 0.862 193 T HN 0.700 nan 8.240 nan 0.000 0.446 194 W N 1.578 122.905 121.300 0.045 0.000 3.388 194 W HA 0.730 5.389 4.660 -0.002 0.000 0.324 194 W C 0.179 176.742 176.519 0.074 0.000 1.250 194 W CA -0.556 56.820 57.345 0.052 0.000 1.809 194 W CB -0.243 29.238 29.460 0.035 0.000 1.083 194 W HN 0.331 nan 8.180 nan 0.000 0.685 195 A N 2.590 125.405 122.820 -0.009 0.000 2.937 195 A HA 0.452 4.771 4.320 -0.003 0.000 0.338 195 A C 0.325 177.938 177.584 0.050 0.000 1.273 195 A CA -0.166 51.893 52.037 0.036 0.000 0.937 195 A CB -0.471 18.422 19.000 -0.177 0.000 1.133 195 A HN 0.139 nan 8.150 nan 0.000 0.491 196 T N -2.411 112.210 114.554 0.111 0.000 2.944 196 T HA 0.394 4.743 4.350 -0.003 0.000 0.284 196 T C 0.788 175.531 174.700 0.073 0.000 1.010 196 T CA -0.291 61.855 62.100 0.076 0.000 1.025 196 T CB 1.423 70.340 68.868 0.081 0.000 1.079 196 T HN 0.443 nan 8.240 nan 0.000 0.516 197 E N -0.112 120.117 120.200 0.049 0.000 2.267 197 E HA -0.190 4.159 4.350 -0.003 0.000 0.197 197 E C 1.304 177.917 176.600 0.021 0.000 0.998 197 E CA 1.130 57.557 56.400 0.045 0.000 0.830 197 E CB -0.071 29.648 29.700 0.032 0.000 0.751 197 E HN 0.810 nan 8.360 nan 0.000 0.491 198 D N -0.377 120.024 120.400 0.002 0.000 2.097 198 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 198 D C 1.795 178.012 176.300 -0.138 0.000 0.984 198 D CA 1.539 55.502 54.000 -0.061 0.000 0.826 198 D CB -0.127 40.637 40.800 -0.061 0.000 0.973 198 D HN 0.224 nan 8.370 nan 0.000 0.460 199 A N 0.058 122.848 122.820 -0.049 0.000 1.845 199 A HA -0.167 4.151 4.320 -0.003 0.000 0.215 199 A C 2.131 179.754 177.584 0.065 0.000 1.195 199 A CA 2.026 54.059 52.037 -0.006 0.000 0.616 199 A CB -0.842 18.372 19.000 0.356 0.000 0.832 199 A HN 0.261 nan 8.150 nan 0.000 0.443 200 M N -0.053 119.643 119.600 0.160 0.000 2.352 200 M HA -0.172 4.307 4.480 -0.003 0.000 0.260 200 M C 2.215 178.602 176.300 0.145 0.000 1.068 200 M CA 2.608 58.044 55.300 0.227 0.000 1.082 200 M CB -1.561 31.153 32.600 0.190 0.000 1.262 200 M HN 0.483 nan 8.290 nan 0.000 0.444 201 T N 0.046 114.639 114.554 0.065 0.000 2.665 201 T HA -0.225 4.124 4.350 -0.003 0.000 0.268 201 T C 1.859 176.530 174.700 -0.047 0.000 1.035 201 T CA 1.994 64.100 62.100 0.010 0.000 1.151 201 T CB -0.278 68.588 68.868 -0.002 0.000 0.862 201 T HN 0.359 nan 8.240 nan 0.000 0.438 202 K N 0.377 120.705 120.400 -0.120 0.000 2.209 202 K HA 0.041 4.360 4.320 -0.003 0.000 0.204 202 K C 2.165 178.782 176.600 0.030 0.000 1.048 202 K CA 0.803 57.013 56.287 -0.129 0.000 0.940 202 K CB -0.252 31.863 32.500 -0.641 0.000 0.729 202 K HN 0.301 nan 8.250 nan 0.000 0.451 203 L N 0.914 122.193 121.223 0.094 0.000 2.023 203 L HA -0.177 4.162 4.340 -0.003 0.000 0.205 203 L C 2.561 179.270 176.870 -0.269 0.000 1.073 203 L CA 1.227 56.163 54.840 0.160 0.000 0.745 203 L CB -0.455 41.812 42.059 0.348 0.000 0.900 203 L HN 0.154 nan 8.230 nan 0.000 0.435 204 K N 0.745 120.762 120.400 -0.638 0.000 2.034 204 K HA -0.271 4.048 4.320 -0.003 0.000 0.214 204 K C 1.845 178.152 176.600 -0.488 0.000 1.051 204 K CA 2.156 57.831 56.287 -1.021 0.000 0.931 204 K CB -0.162 32.014 32.500 -0.539 0.000 0.715 204 K HN 0.382 nan 8.250 nan 0.000 0.446 205 E N 0.494 120.532 120.200 -0.269 0.000 2.110 205 E HA -0.189 4.160 4.350 -0.003 0.000 0.193 205 E C 2.227 178.631 176.600 -0.327 0.000 0.988 205 E CA 1.295 57.571 56.400 -0.207 0.000 0.804 205 E CB -0.143 29.537 29.700 -0.033 0.000 0.745 205 E HN 0.333 nan 8.360 nan 0.000 0.458 206 L N 0.857 121.884 121.223 -0.326 0.000 2.093 206 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 206 L C 2.511 179.257 176.870 -0.207 0.000 1.085 206 L CA 0.997 55.651 54.840 -0.311 0.000 0.755 206 L CB -0.253 41.732 42.059 -0.123 0.000 0.904 206 L HN 0.021 nan 8.230 nan 0.000 0.435 207 S N -0.566 114.989 115.700 -0.240 0.000 2.356 207 S HA -0.243 4.225 4.470 -0.003 0.000 0.223 207 S C 1.915 176.218 174.600 -0.496 0.000 1.032 207 S CA 1.431 59.455 58.200 -0.294 0.000 1.005 207 S CB -0.274 62.746 63.200 -0.299 0.000 0.867 207 S HN 0.428 nan 8.310 nan 0.000 0.449 208 E N 0.600 120.553 120.200 -0.411 0.000 2.150 208 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 208 E C 1.912 178.363 176.600 -0.248 0.000 0.985 208 E CA 0.610 56.805 56.400 -0.341 0.000 0.814 208 E CB -0.096 29.445 29.700 -0.264 0.000 0.752 208 E HN 0.338 nan 8.360 nan 0.000 0.466 209 L N 0.335 121.429 121.223 -0.214 0.000 2.240 209 L HA -0.045 4.293 4.340 -0.003 0.000 0.211 209 L C 2.153 179.003 176.870 -0.033 0.000 1.106 209 L CA 1.844 56.612 54.840 -0.120 0.000 0.793 209 L CB -0.446 41.514 42.059 -0.166 0.000 0.927 209 L HN 0.161 nan 8.230 nan 0.000 0.446 210 S N -1.067 114.594 115.700 -0.065 0.000 2.387 210 S HA -0.137 4.331 4.470 -0.003 0.000 0.226 210 S C 2.000 176.617 174.600 0.029 0.000 1.026 210 S CA 0.891 59.112 58.200 0.035 0.000 0.972 210 S CB -0.812 62.467 63.200 0.132 0.000 0.814 210 S HN 0.323 nan 8.310 nan 0.000 0.477 211 L N 1.911 123.066 121.223 -0.113 0.000 1.990 211 L HA 0.054 4.392 4.340 -0.003 0.000 0.213 211 L C 2.499 179.449 176.870 0.133 0.000 1.072 211 L CA 1.693 56.522 54.840 -0.019 0.000 0.755 211 L CB -1.520 40.483 42.059 -0.093 0.000 0.889 211 L HN 0.410 nan 8.230 nan 0.000 0.432 212 L N -1.195 120.095 121.223 0.111 0.000 2.261 212 L HA -0.227 4.112 4.340 -0.003 0.000 0.216 212 L C 2.391 179.325 176.870 0.108 0.000 1.114 212 L CA 0.908 55.833 54.840 0.141 0.000 0.777 212 L CB -0.450 41.641 42.059 0.052 0.000 0.910 212 L HN 0.246 nan 8.230 nan 0.000 0.440 213 S N -0.137 115.590 115.700 0.046 0.000 2.371 213 S HA -0.052 4.417 4.470 -0.003 0.000 0.224 213 S C 1.950 176.509 174.600 -0.070 0.000 1.029 213 S CA 0.848 59.025 58.200 -0.039 0.000 0.978 213 S CB -0.139 62.964 63.200 -0.161 0.000 0.833 213 S HN 0.306 nan 8.310 nan 0.000 0.466 214 L N -0.424 120.743 121.223 -0.093 0.000 2.046 214 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 214 L C 1.798 178.619 176.870 -0.082 0.000 1.077 214 L CA 1.487 56.209 54.840 -0.197 0.000 0.747 214 L CB -0.450 41.239 42.059 -0.617 0.000 0.896 214 L HN 0.375 nan 8.230 nan 0.000 0.432 215 Y N -1.472 118.927 120.300 0.166 0.000 2.430 215 Y HA 0.365 4.914 4.550 -0.002 0.000 0.248 215 Y C 1.205 177.159 175.900 0.091 0.000 1.108 215 Y CA -0.006 58.184 58.100 0.149 0.000 1.264 215 Y CB 0.264 38.789 38.460 0.110 0.000 1.172 215 Y HN 0.013 nan 8.280 nan 0.000 0.520 216 G N -1.151 107.768 108.800 0.199 0.000 3.107 216 G HA2 0.460 4.418 3.960 -0.003 0.000 0.233 216 G HA3 0.460 4.418 3.960 -0.003 0.000 0.233 216 G C 0.422 175.383 174.900 0.102 0.000 1.168 216 G CA -0.094 45.086 45.100 0.132 0.000 0.801 216 G HN 0.034 nan 8.290 nan 0.000 0.605 217 I N -0.535 120.092 120.570 0.096 0.000 4.843 217 I HA -0.363 3.806 4.170 -0.003 0.000 0.041 217 I C 0.830 177.031 176.117 0.140 0.000 0.633 217 I CA 2.318 63.690 61.300 0.120 0.000 0.436 217 I CB -0.890 37.218 38.000 0.179 0.000 0.459 217 I HN 0.695 nan 8.210 nan 0.000 0.152 218 H N 2.767 121.857 119.070 0.034 0.000 2.541 218 H HA 0.403 4.957 4.556 -0.003 0.000 0.316 218 H C 0.213 175.535 175.328 -0.011 0.000 1.043 218 H CA -0.232 55.823 56.048 0.011 0.000 1.232 218 H CB 0.958 30.721 29.762 0.003 0.000 1.406 218 H HN 0.223 nan 8.280 nan 0.000 0.469 219 K N 2.822 123.031 120.400 -0.319 0.000 3.470 219 K HA -0.339 3.980 4.320 -0.003 0.000 0.305 219 K C 1.534 178.059 176.600 -0.125 0.000 1.363 219 K CA 1.000 57.088 56.287 -0.333 0.000 0.927 219 K CB -0.851 31.343 32.500 -0.510 0.000 1.355 219 K HN 0.857 nan 8.250 nan 0.000 0.466 220 Q N 1.715 121.490 119.800 -0.041 0.000 2.001 220 Q HA -0.386 3.953 4.340 -0.003 0.000 0.222 220 Q C 1.241 177.251 176.000 0.017 0.000 1.063 220 Q CA 2.858 58.673 55.803 0.019 0.000 0.911 220 Q CB -0.081 28.673 28.738 0.028 0.000 1.041 220 Q HN 0.297 nan 8.270 nan 0.000 0.433 221 K N 0.373 120.772 120.400 -0.001 0.000 2.207 221 K HA -0.205 4.114 4.320 -0.003 0.000 0.208 221 K C 1.925 178.532 176.600 0.012 0.000 1.046 221 K CA 1.828 58.116 56.287 0.001 0.000 0.929 221 K CB -0.210 32.284 32.500 -0.010 0.000 0.720 221 K HN 0.353 nan 8.250 nan 0.000 0.463 222 E N 0.304 120.505 120.200 0.001 0.000 2.033 222 E HA -0.092 4.257 4.350 -0.003 0.000 0.189 222 E C 1.685 178.325 176.600 0.067 0.000 0.979 222 E CA 0.811 57.219 56.400 0.013 0.000 0.802 222 E CB 0.165 29.846 29.700 -0.032 0.000 0.763 222 E HN 0.198 nan 8.360 nan 0.000 0.449 223 K N 0.572 121.020 120.400 0.080 0.000 2.044 223 K HA -0.093 4.225 4.320 -0.003 0.000 0.210 223 K C 2.243 178.976 176.600 0.222 0.000 1.049 223 K CA 1.104 57.518 56.287 0.211 0.000 0.927 223 K CB -0.574 32.056 32.500 0.216 0.000 0.713 223 K HN -0.038 nan 8.250 nan 0.000 0.443 224 S N 1.147 116.922 115.700 0.124 0.000 2.399 224 S HA -0.093 4.376 4.470 -0.003 0.000 0.231 224 S C 1.952 176.577 174.600 0.043 0.000 1.022 224 S CA 1.066 59.302 58.200 0.059 0.000 0.983 224 S CB -0.133 63.076 63.200 0.015 0.000 0.803 224 S HN 0.319 nan 8.310 nan 0.000 0.480 225 R N 0.622 121.165 120.500 0.072 0.000 2.148 225 R HA 0.119 4.457 4.340 -0.003 0.000 0.223 225 R C 1.888 178.280 176.300 0.153 0.000 1.088 225 R CA 0.816 56.969 56.100 0.088 0.000 0.985 225 R CB -0.274 30.080 30.300 0.090 0.000 0.880 225 R HN 0.381 nan 8.270 nan 0.000 0.451 226 L N -0.116 121.213 121.223 0.176 0.000 2.270 226 L HA -0.054 4.285 4.340 -0.003 0.000 0.210 226 L C 1.737 178.645 176.870 0.064 0.000 1.104 226 L CA 0.765 55.764 54.840 0.266 0.000 0.804 226 L CB -0.199 42.024 42.059 0.272 0.000 0.937 226 L HN 0.190 nan 8.230 nan 0.000 0.450 227 Q N -0.324 119.425 119.800 -0.086 0.000 2.653 227 Q HA 0.203 4.541 4.340 -0.003 0.000 0.212 227 Q C 1.977 177.738 176.000 -0.398 0.000 0.951 227 Q CA 0.741 56.319 55.803 -0.375 0.000 0.535 227 Q CB -0.953 27.687 28.738 -0.163 0.000 3.737 227 Q HN 0.176 nan 8.270 nan 0.000 0.401 228 G N 0.842 109.446 108.800 -0.326 0.000 2.516 228 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.221 228 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.221 228 G C 1.249 176.040 174.900 -0.181 0.000 1.107 228 G CA 1.106 46.027 45.100 -0.299 0.000 0.747 228 G HN 0.457 nan 8.290 nan 0.000 0.567 229 G N 0.269 108.993 108.800 -0.127 0.000 2.443 229 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.219 229 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.219 229 G C 1.667 176.540 174.900 -0.045 0.000 1.131 229 G CA 1.092 46.160 45.100 -0.053 0.000 0.775 229 G HN 0.350 nan 8.290 nan 0.000 0.547 230 V N 0.622 120.478 119.914 -0.097 0.000 2.323 230 V HA -0.052 4.067 4.120 -0.003 0.000 0.244 230 V C 2.678 178.745 176.094 -0.045 0.000 1.041 230 V CA 1.113 63.380 62.300 -0.055 0.000 1.025 230 V CB -0.557 31.230 31.823 -0.059 0.000 0.656 230 V HN 0.326 nan 8.190 nan 0.000 0.451 231 L N -0.161 121.012 121.223 -0.083 0.000 2.046 231 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 231 L C 2.502 179.366 176.870 -0.010 0.000 1.077 231 L CA 1.362 56.156 54.840 -0.078 0.000 0.747 231 L CB -0.181 41.806 42.059 -0.120 0.000 0.896 231 L HN 0.182 nan 8.230 nan 0.000 0.432 232 V N 0.033 119.949 119.914 0.003 0.000 2.287 232 V HA -0.375 3.744 4.120 -0.003 0.000 0.248 232 V C 2.229 178.374 176.094 0.085 0.000 1.053 232 V CA 2.353 64.696 62.300 0.072 0.000 1.027 232 V CB -0.843 31.020 31.823 0.067 0.000 0.646 232 V HN 0.615 nan 8.190 nan 0.000 0.447 233 N N -0.102 118.628 118.700 0.050 0.000 2.104 233 N HA -0.287 4.452 4.740 -0.003 0.000 0.190 233 N C 1.951 177.491 175.510 0.049 0.000 1.024 233 N CA 1.812 54.892 53.050 0.051 0.000 0.853 233 N CB 0.073 38.581 38.487 0.035 0.000 1.008 233 N HN 0.688 nan 8.380 nan 0.000 0.424 234 E N 0.868 121.093 120.200 0.042 0.000 2.076 234 E HA -0.050 4.299 4.350 -0.003 0.000 0.190 234 E C 2.016 178.675 176.600 0.099 0.000 0.979 234 E CA 0.854 57.282 56.400 0.047 0.000 0.807 234 E CB -0.241 29.471 29.700 0.019 0.000 0.761 234 E HN 0.432 nan 8.360 nan 0.000 0.454 235 I N 0.622 121.277 120.570 0.141 0.000 2.226 235 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 235 I C 2.432 178.660 176.117 0.185 0.000 1.100 235 I CA 0.907 62.342 61.300 0.225 0.000 1.374 235 I CB -0.357 37.785 38.000 0.236 0.000 1.057 235 I HN 0.213 nan 8.210 nan 0.000 0.413 236 L N 0.745 122.037 121.223 0.113 0.000 1.997 236 L HA -0.302 4.036 4.340 -0.003 0.000 0.216 236 L C 2.687 179.561 176.870 0.007 0.000 1.074 236 L CA 1.777 56.647 54.840 0.050 0.000 0.763 236 L CB -0.494 41.602 42.059 0.063 0.000 0.890 236 L HN 0.197 nan 8.230 nan 0.000 0.434 237 K N -0.114 120.293 120.400 0.013 0.000 2.044 237 K HA -0.233 4.085 4.320 -0.003 0.000 0.210 237 K C 1.724 178.279 176.600 -0.074 0.000 1.049 237 K CA 2.325 58.596 56.287 -0.027 0.000 0.927 237 K CB -0.338 32.152 32.500 -0.016 0.000 0.713 237 K HN 0.437 nan 8.250 nan 0.000 0.443 238 N N 0.126 118.803 118.700 -0.039 0.000 2.331 238 N HA -0.056 4.683 4.740 -0.003 0.000 0.180 238 N C 1.726 176.931 175.510 -0.507 0.000 1.019 238 N CA 0.950 53.909 53.050 -0.152 0.000 0.881 238 N CB 0.021 38.556 38.487 0.079 0.000 0.972 238 N HN 0.129 nan 8.380 nan 0.000 0.435 239 M N 0.724 120.148 119.600 -0.294 0.000 2.067 239 M HA -0.123 4.355 4.480 -0.003 0.000 0.260 239 M C 1.847 177.935 176.300 -0.354 0.000 1.069 239 M CA 1.435 56.525 55.300 -0.349 0.000 1.117 239 M CB -0.367 32.219 32.600 -0.023 0.000 1.334 239 M HN 0.090 nan 8.290 nan 0.000 0.407 240 K N 0.388 120.647 120.400 -0.235 0.000 2.057 240 K HA -0.125 4.194 4.320 -0.003 0.000 0.207 240 K C 1.938 178.389 176.600 -0.249 0.000 1.049 240 K CA 1.186 57.339 56.287 -0.224 0.000 0.931 240 K CB -0.359 32.053 32.500 -0.147 0.000 0.714 240 K HN 0.190 nan 8.250 nan 0.000 0.440 241 L N 0.797 121.871 121.223 -0.248 0.000 2.131 241 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 241 L C 2.379 179.090 176.870 -0.265 0.000 1.092 241 L CA 1.537 56.242 54.840 -0.225 0.000 0.759 241 L CB -1.204 40.732 42.059 -0.204 0.000 0.903 241 L HN 0.112 nan 8.230 nan 0.000 0.435 242 A N -0.781 121.799 122.820 -0.401 0.000 2.070 242 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 242 A C 2.408 179.862 177.584 -0.216 0.000 1.159 242 A CA 2.061 53.879 52.037 -0.366 0.000 0.656 242 A CB -0.901 17.751 19.000 -0.580 0.000 0.800 242 A HN 0.554 nan 8.150 nan 0.000 0.453 243 T N -1.581 112.807 114.554 -0.277 0.000 2.851 243 T HA 0.010 4.358 4.350 -0.003 0.000 0.262 243 T C 1.088 175.712 174.700 -0.127 0.000 1.043 243 T CA 0.748 62.681 62.100 -0.279 0.000 1.140 243 T CB -0.552 67.913 68.868 -0.671 0.000 0.872 243 T HN 0.594 nan 8.240 nan 0.000 0.446 244 Q N 2.895 122.610 119.800 -0.141 0.000 2.454 244 Q HA 0.274 4.612 4.340 -0.003 0.000 0.247 244 Q C -1.712 174.251 176.000 -0.062 0.000 1.028 244 Q CA -1.497 54.252 55.803 -0.090 0.000 0.910 244 Q CB -0.233 28.448 28.738 -0.095 0.000 1.276 244 Q HN 0.085 nan 8.270 nan 0.000 0.489 245 P HA -0.291 nan 4.420 nan 0.000 0.218 245 P C 0.331 177.613 177.300 -0.030 0.000 1.150 245 P CA 2.106 65.191 63.100 -0.025 0.000 0.841 245 P CB 0.258 31.945 31.700 -0.021 0.000 0.784 246 Q N -2.323 117.449 119.800 -0.046 0.000 2.201 246 Q HA 0.070 4.409 4.340 -0.003 0.000 0.200 246 Q C 0.519 176.482 176.000 -0.061 0.000 0.710 246 Q CA 0.245 56.020 55.803 -0.045 0.000 0.865 246 Q CB -0.568 28.148 28.738 -0.037 0.000 1.271 246 Q HN -0.029 nan 8.270 nan 0.000 0.435 247 K N 2.676 123.034 120.400 -0.071 0.000 2.395 247 K HA 0.514 4.832 4.320 -0.003 0.000 0.283 247 K C -1.146 175.390 176.600 -0.107 0.000 1.068 247 K CA 0.921 57.156 56.287 -0.086 0.000 1.039 247 K CB -0.055 32.391 32.500 -0.090 0.000 0.924 247 K HN 0.369 nan 8.250 nan 0.000 0.468 248 A N 5.928 128.689 122.820 -0.098 0.000 2.547 248 A HA 0.445 4.764 4.320 -0.003 0.000 0.279 248 A C -1.029 176.512 177.584 -0.072 0.000 1.088 248 A CA -0.916 51.064 52.037 -0.095 0.000 0.796 248 A CB 0.846 19.805 19.000 -0.068 0.000 1.308 248 A HN 0.595 nan 8.150 nan 0.000 0.415 249 R N 1.714 122.183 120.500 -0.052 0.000 2.460 249 R HA 0.417 4.755 4.340 -0.003 0.000 0.303 249 R C 0.146 176.526 176.300 0.133 0.000 0.968 249 R CA -0.426 55.685 56.100 0.019 0.000 0.889 249 R CB 1.811 32.132 30.300 0.035 0.000 1.123 249 R HN 0.786 nan 8.270 nan 0.000 0.455 250 K N 1.864 122.325 120.400 0.100 0.000 2.367 250 K HA 0.234 4.552 4.320 -0.003 0.000 0.194 250 K C 0.073 176.777 176.600 0.174 0.000 1.027 250 K CA 0.247 56.602 56.287 0.113 0.000 1.075 250 K CB 0.509 32.839 32.500 -0.284 0.000 0.845 250 K HN 0.364 nan 8.250 nan 0.000 0.529 251 L N 1.024 122.332 121.223 0.143 0.000 2.565 251 L HA 0.452 4.791 4.340 -0.003 0.000 0.261 251 L C -1.750 175.156 176.870 0.059 0.000 0.932 251 L CA -0.624 54.246 54.840 0.049 0.000 0.878 251 L CB 1.657 43.764 42.059 0.080 0.000 1.333 251 L HN -0.122 nan 8.230 nan 0.000 0.409 252 I N 4.745 125.275 120.570 -0.067 0.000 2.603 252 I HA 0.488 4.656 4.170 -0.003 0.000 0.300 252 I C -0.385 175.586 176.117 -0.243 0.000 1.017 252 I CA -0.511 60.744 61.300 -0.075 0.000 1.098 252 I CB 2.185 40.125 38.000 -0.100 0.000 1.279 252 I HN 0.685 nan 8.210 nan 0.000 0.437 253 M N 5.934 125.373 119.600 -0.269 0.000 2.850 253 M HA 0.346 4.825 4.480 -0.003 0.000 0.288 253 M C -1.532 174.656 176.300 -0.185 0.000 1.450 253 M CA -0.570 54.637 55.300 -0.155 0.000 0.555 253 M CB 0.339 32.988 32.600 0.081 0.000 1.507 253 M HN 0.348 nan 8.290 nan 0.000 0.415 254 Y N 0.834 121.113 120.300 -0.034 0.000 2.804 254 Y HA 0.106 4.655 4.550 -0.002 0.000 0.338 254 Y C 0.870 176.415 175.900 -0.593 0.000 1.252 254 Y CA -0.021 57.973 58.100 -0.177 0.000 1.576 254 Y CB -0.284 38.130 38.460 -0.076 0.000 1.223 254 Y HN 0.492 nan 8.280 nan 0.000 0.536 255 S N 1.962 117.405 115.700 -0.429 0.000 2.429 255 S HA 0.925 5.393 4.470 -0.003 0.000 0.302 255 S C 0.012 174.422 174.600 -0.317 0.000 1.115 255 S CA -0.162 57.608 58.200 -0.716 0.000 1.095 255 S CB 1.659 64.707 63.200 -0.253 0.000 0.987 255 S HN 0.876 nan 8.310 nan 0.000 0.474 256 A N 2.703 125.352 122.820 -0.286 0.000 4.834 256 A HA 0.728 5.047 4.320 -0.003 0.000 0.203 256 A C -0.955 176.457 177.584 -0.286 0.000 0.816 256 A CA -0.738 51.147 52.037 -0.253 0.000 0.730 256 A CB 0.453 19.409 19.000 -0.074 0.000 1.852 256 A HN 0.836 nan 8.150 nan 0.000 0.922 257 H N 0.125 119.263 119.070 0.113 0.000 2.651 257 H HA 0.299 4.854 4.556 -0.002 0.000 0.353 257 H C 0.006 175.388 175.328 0.091 0.000 1.178 257 H CA 0.431 56.561 56.048 0.137 0.000 1.224 257 H CB 1.453 31.275 29.762 0.100 0.000 1.702 257 H HN 0.812 nan 8.280 nan 0.000 0.550 258 D N -0.689 119.850 120.400 0.232 0.000 2.218 258 D HA -0.174 4.464 4.640 -0.003 0.000 0.204 258 D C 1.470 177.884 176.300 0.189 0.000 0.976 258 D CA 1.659 55.769 54.000 0.184 0.000 0.853 258 D CB -0.412 40.524 40.800 0.227 0.000 0.939 258 D HN 0.570 nan 8.370 nan 0.000 0.481 259 T N -3.525 111.179 114.554 0.250 0.000 3.035 259 T HA -0.069 4.280 4.350 -0.003 0.000 0.268 259 T C 1.766 176.533 174.700 0.113 0.000 1.109 259 T CA 1.300 63.551 62.100 0.252 0.000 1.119 259 T CB -0.596 68.417 68.868 0.241 0.000 0.900 259 T HN 0.177 nan 8.240 nan 0.000 0.503 260 T N 1.922 116.520 114.554 0.073 0.000 2.852 260 T HA 0.056 4.405 4.350 -0.003 0.000 0.256 260 T C 2.216 176.854 174.700 -0.103 0.000 1.038 260 T CA 0.858 62.948 62.100 -0.016 0.000 1.141 260 T CB -0.511 68.380 68.868 0.038 0.000 0.869 260 T HN 0.285 nan 8.240 nan 0.000 0.439 261 V N 3.050 122.929 119.914 -0.057 0.000 2.287 261 V HA -0.216 3.903 4.120 -0.003 0.000 0.248 261 V C 2.912 178.797 176.094 -0.348 0.000 1.053 261 V CA 2.072 64.300 62.300 -0.120 0.000 1.027 261 V CB -1.453 30.376 31.823 0.010 0.000 0.646 261 V HN 0.625 nan 8.190 nan 0.000 0.447 262 S N 1.752 117.218 115.700 -0.391 0.000 2.354 262 S HA -0.154 4.314 4.470 -0.003 0.000 0.219 262 S C 2.227 176.367 174.600 -0.766 0.000 1.035 262 S CA 1.436 59.187 58.200 -0.748 0.000 1.037 262 S CB -1.566 61.376 63.200 -0.430 0.000 0.956 262 S HN 0.591 nan 8.310 nan 0.000 0.428 263 G N 1.830 110.119 108.800 -0.853 0.000 2.507 263 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.221 263 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.221 263 G C 1.396 175.878 174.900 -0.695 0.000 1.119 263 G CA 1.251 45.580 45.100 -1.286 0.000 0.751 263 G HN 0.444 nan 8.290 nan 0.000 0.574 264 L N 0.089 121.020 121.223 -0.487 0.000 2.068 264 L HA 0.082 4.420 4.340 -0.003 0.000 0.204 264 L C 2.851 179.495 176.870 -0.376 0.000 1.076 264 L CA 1.753 56.376 54.840 -0.363 0.000 0.753 264 L CB -0.620 41.259 42.059 -0.301 0.000 0.910 264 L HN 0.297 nan 8.230 nan 0.000 0.439 265 Q N -1.244 118.269 119.800 -0.477 0.000 2.167 265 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 265 Q C 1.956 177.806 176.000 -0.249 0.000 0.970 265 Q CA 1.188 56.748 55.803 -0.404 0.000 0.855 265 Q CB -0.193 28.256 28.738 -0.481 0.000 0.911 265 Q HN 0.472 nan 8.270 nan 0.000 0.438 266 M N -0.031 119.403 119.600 -0.276 0.000 2.319 266 M HA -0.027 4.451 4.480 -0.003 0.000 0.265 266 M C 2.137 178.361 176.300 -0.126 0.000 1.068 266 M CA 0.932 56.161 55.300 -0.119 0.000 1.118 266 M CB -0.960 31.587 32.600 -0.089 0.000 1.395 266 M HN 0.169 nan 8.290 nan 0.000 0.435 267 A N -0.066 122.642 122.820 -0.186 0.000 1.897 267 A HA -0.080 4.238 4.320 -0.003 0.000 0.215 267 A C 2.082 179.612 177.584 -0.091 0.000 1.181 267 A CA 1.059 53.021 52.037 -0.126 0.000 0.620 267 A CB -0.646 18.271 19.000 -0.138 0.000 0.821 267 A HN 0.374 nan 8.150 nan 0.000 0.443 268 L N -0.350 120.809 121.223 -0.107 0.000 2.552 268 L HA 0.042 4.380 4.340 -0.003 0.000 0.227 268 L C 0.226 177.038 176.870 -0.097 0.000 1.146 268 L CA 1.026 55.808 54.840 -0.097 0.000 0.858 268 L CB -0.615 41.396 42.059 -0.080 0.000 0.969 268 L HN 0.545 nan 8.230 nan 0.000 0.451 269 D N -0.552 119.802 120.400 -0.077 0.000 2.828 269 D HA -0.177 4.462 4.640 -0.003 0.000 0.241 269 D C 0.140 176.413 176.300 -0.046 0.000 1.142 269 D CA 0.714 54.684 54.000 -0.050 0.000 0.755 269 D CB -0.753 40.016 40.800 -0.052 0.000 1.014 269 D HN 0.124 nan 8.370 nan 0.000 0.420 270 V N 2.325 122.214 119.914 -0.041 0.000 3.486 270 V HA 0.014 4.133 4.120 -0.003 0.000 0.335 270 V C -0.082 176.005 176.094 -0.012 0.000 1.506 270 V CA -0.626 61.652 62.300 -0.036 0.000 1.206 270 V CB 0.132 31.931 31.823 -0.040 0.000 1.049 270 V HN 0.397 nan 8.190 nan 0.000 0.502 271 Y N 4.311 124.520 120.300 -0.152 0.000 2.531 271 Y HA 0.194 4.742 4.550 -0.003 0.000 0.347 271 Y C 1.601 177.420 175.900 -0.135 0.000 1.024 271 Y CA -1.100 56.896 58.100 -0.173 0.000 1.306 271 Y CB 0.417 38.791 38.460 -0.142 0.000 1.149 271 Y HN 0.540 nan 8.280 nan 0.000 0.527 272 N N 4.193 122.927 118.700 0.057 0.000 2.678 272 N HA -0.065 4.673 4.740 -0.003 0.000 0.199 272 N C 1.396 176.685 175.510 -0.368 0.000 1.353 272 N CA 0.831 53.805 53.050 -0.125 0.000 0.916 272 N CB -0.290 38.171 38.487 -0.043 0.000 1.057 272 N HN 0.972 nan 8.380 nan 0.000 0.449 273 G N 0.806 108.987 108.800 -1.033 0.000 2.826 273 G HA2 -0.365 3.594 3.960 -0.003 0.000 0.235 273 G HA3 -0.365 3.594 3.960 -0.003 0.000 0.235 273 G C 0.204 174.820 174.900 -0.474 0.000 1.159 273 G CA 0.737 45.290 45.100 -0.912 0.000 0.756 273 G HN 0.428 nan 8.290 nan 0.000 0.525 274 L N 1.800 122.899 121.223 -0.206 0.000 2.499 274 L HA 0.292 4.631 4.340 -0.003 0.000 0.273 274 L C 1.129 178.052 176.870 0.087 0.000 1.195 274 L CA -0.574 54.230 54.840 -0.060 0.000 0.882 274 L CB 0.406 42.453 42.059 -0.019 0.000 1.133 274 L HN 0.245 nan 8.230 nan 0.000 0.483 275 L N 5.815 127.064 121.223 0.044 0.000 2.578 275 L HA 0.031 4.370 4.340 -0.003 0.000 0.279 275 L C -1.704 175.233 176.870 0.110 0.000 1.227 275 L CA -1.241 53.643 54.840 0.074 0.000 0.900 275 L CB -0.641 41.394 42.059 -0.040 0.000 1.144 275 L HN 0.440 nan 8.230 nan 0.000 0.496 276 P HA 0.187 nan 4.420 nan 0.000 0.271 276 P C -2.555 174.799 177.300 0.091 0.000 1.226 276 P CA -1.172 62.030 63.100 0.170 0.000 0.765 276 P CB 0.349 32.148 31.700 0.166 0.000 0.835 277 P HA 0.108 nan 4.420 nan 0.000 0.274 277 P C -0.413 176.921 177.300 0.056 0.000 1.246 277 P CA -0.136 62.955 63.100 -0.014 0.000 0.795 277 P CB 0.095 31.780 31.700 -0.024 0.000 1.006 278 Y N 0.652 120.935 120.300 -0.028 0.000 2.721 278 Y HA 0.213 4.762 4.550 -0.003 0.000 0.329 278 Y C 1.621 177.468 175.900 -0.088 0.000 1.211 278 Y CA 0.560 58.628 58.100 -0.053 0.000 1.512 278 Y CB -1.276 37.166 38.460 -0.030 0.000 1.249 278 Y HN 0.636 nan 8.280 nan 0.000 0.549 279 A N 1.813 124.687 122.820 0.090 0.000 2.969 279 A HA -0.188 4.130 4.320 -0.003 0.000 0.252 279 A C 0.725 178.319 177.584 0.016 0.000 1.377 279 A CA 0.517 52.538 52.037 -0.026 0.000 0.859 279 A CB -2.263 16.553 19.000 -0.307 0.000 1.077 279 A HN 0.889 nan 8.150 nan 0.000 0.671 280 S N -1.291 114.450 115.700 0.068 0.000 2.576 280 S HA 0.496 4.965 4.470 -0.003 0.000 0.276 280 S C 0.165 174.837 174.600 0.120 0.000 1.339 280 S CA 0.030 58.227 58.200 -0.004 0.000 1.039 280 S CB 1.660 64.867 63.200 0.011 0.000 0.902 280 S HN 1.663 nan 8.310 nan 0.000 0.516 281 C N 3.487 122.821 119.300 0.056 0.000 2.455 281 C HA 0.455 4.913 4.460 -0.003 0.000 0.321 281 C C -0.387 174.805 174.990 0.336 0.000 1.102 281 C CA -0.594 58.569 59.018 0.242 0.000 1.413 281 C CB -0.936 26.909 27.740 0.175 0.000 1.952 281 C HN 1.100 nan 8.230 nan 0.000 0.428 282 H N 5.040 124.335 119.070 0.376 0.000 2.819 282 H HA 0.547 5.102 4.556 -0.002 0.000 0.303 282 H C -0.356 175.167 175.328 0.324 0.000 1.058 282 H CA 0.343 56.640 56.048 0.415 0.000 1.471 282 H CB 0.245 30.185 29.762 0.296 0.000 1.480 282 H HN 0.684 nan 8.280 nan 0.000 0.517 283 I N 6.835 127.364 120.570 -0.068 0.000 2.378 283 I HA 0.242 4.410 4.170 -0.003 0.000 0.291 283 I C -0.283 175.807 176.117 -0.044 0.000 0.992 283 I CA -0.471 60.860 61.300 0.051 0.000 1.154 283 I CB 1.359 39.516 38.000 0.261 0.000 1.315 283 I HN 0.469 nan 8.210 nan 0.000 0.448 284 M N 5.603 125.173 119.600 -0.051 0.000 2.456 284 M HA 0.512 4.990 4.480 -0.003 0.000 0.324 284 M C -0.818 175.474 176.300 -0.012 0.000 1.124 284 M CA -0.514 54.777 55.300 -0.014 0.000 0.959 284 M CB 2.316 34.906 32.600 -0.018 0.000 1.692 284 M HN 0.512 nan 8.290 nan 0.000 0.444 285 E N 1.972 122.207 120.200 0.059 0.000 2.340 285 E HA 0.640 4.989 4.350 -0.003 0.000 0.273 285 E C -1.805 174.843 176.600 0.081 0.000 0.891 285 E CA -0.900 55.509 56.400 0.014 0.000 0.757 285 E CB 3.500 33.293 29.700 0.156 0.000 1.231 285 E HN 0.398 nan 8.360 nan 0.000 0.439 286 L N 2.788 124.019 121.223 0.012 0.000 2.376 286 L HA 0.455 4.793 4.340 -0.003 0.000 0.275 286 L C -1.750 175.160 176.870 0.067 0.000 0.987 286 L CA -0.344 54.598 54.840 0.170 0.000 0.828 286 L CB 0.740 42.954 42.059 0.259 0.000 1.249 286 L HN 0.476 nan 8.230 nan 0.000 0.409 287 Y N 2.057 122.437 120.300 0.135 0.000 2.602 287 Y HA 0.709 5.257 4.550 -0.003 0.000 0.330 287 Y C -0.239 175.756 175.900 0.157 0.000 1.114 287 Y CA -0.650 57.515 58.100 0.109 0.000 1.182 287 Y CB 1.729 40.234 38.460 0.075 0.000 1.305 287 Y HN 0.535 nan 8.280 nan 0.000 0.502 288 Q N 1.517 121.469 119.800 0.254 0.000 2.305 288 Q HA 0.431 4.770 4.340 -0.003 0.000 0.271 288 Q C -2.267 173.764 176.000 0.051 0.000 1.046 288 Q CA -0.645 55.143 55.803 -0.025 0.000 0.798 288 Q CB 2.071 30.687 28.738 -0.204 0.000 1.286 288 Q HN 0.702 nan 8.270 nan 0.000 0.435 289 D N 3.258 123.697 120.400 0.065 0.000 2.861 289 D HA 0.264 4.903 4.640 -0.003 0.000 0.216 289 D C -0.783 175.560 176.300 0.073 0.000 1.323 289 D CA 0.155 54.159 54.000 0.006 0.000 0.917 289 D CB 0.813 41.513 40.800 -0.167 0.000 1.582 289 D HN 0.983 nan 8.370 nan 0.000 0.576 290 N N 0.761 119.475 118.700 0.024 0.000 1.870 290 N HA -0.246 4.493 4.740 -0.003 0.000 0.135 290 N C 1.215 176.750 175.510 0.043 0.000 0.856 290 N CA 0.908 53.983 53.050 0.041 0.000 0.877 290 N CB -1.142 37.384 38.487 0.065 0.000 0.915 290 N HN 0.446 nan 8.380 nan 0.000 0.658 291 G N -0.325 108.513 108.800 0.064 0.000 2.448 291 G HA2 0.111 4.069 3.960 -0.003 0.000 0.219 291 G HA3 0.111 4.069 3.960 -0.003 0.000 0.219 291 G C 0.724 175.676 174.900 0.086 0.000 1.127 291 G CA 0.998 46.139 45.100 0.068 0.000 0.766 291 G HN 0.754 nan 8.290 nan 0.000 0.552 292 G N -0.915 107.966 108.800 0.135 0.000 2.544 292 G HA2 0.454 4.412 3.960 -0.003 0.000 0.242 292 G HA3 0.454 4.412 3.960 -0.003 0.000 0.242 292 G C -1.221 173.701 174.900 0.037 0.000 1.247 292 G CA -0.435 44.737 45.100 0.119 0.000 0.840 292 G HN 0.413 nan 8.290 nan 0.000 0.578 293 H N -0.420 118.579 119.070 -0.118 0.000 2.609 293 H HA 0.489 5.043 4.556 -0.002 0.000 0.344 293 H C -1.083 174.093 175.328 -0.253 0.000 1.040 293 H CA -0.244 55.806 56.048 0.004 0.000 1.216 293 H CB 1.582 31.321 29.762 -0.039 0.000 1.529 293 H HN 0.348 nan 8.280 nan 0.000 0.519 294 F N 1.921 121.968 119.950 0.162 0.000 2.540 294 F HA 0.475 5.001 4.527 -0.002 0.000 0.317 294 F C -0.552 175.318 175.800 0.117 0.000 1.104 294 F CA -1.008 57.054 58.000 0.103 0.000 0.913 294 F CB 1.654 40.674 39.000 0.034 0.000 1.170 294 F HN 0.181 nan 8.300 nan 0.000 0.450 295 V N 2.241 122.259 119.914 0.173 0.000 2.384 295 V HA 0.439 4.557 4.120 -0.003 0.000 0.287 295 V C -0.553 175.622 176.094 0.135 0.000 1.020 295 V CA -0.860 61.494 62.300 0.091 0.000 0.850 295 V CB 1.281 32.969 31.823 -0.226 0.000 0.987 295 V HN 0.703 nan 8.190 nan 0.000 0.436 296 E N 5.370 125.658 120.200 0.146 0.000 2.187 296 E HA 0.648 4.997 4.350 -0.003 0.000 0.268 296 E C -0.993 175.688 176.600 0.135 0.000 0.896 296 E CA -0.595 55.812 56.400 0.012 0.000 0.766 296 E CB 2.328 32.054 29.700 0.043 0.000 1.142 296 E HN 0.597 nan 8.360 nan 0.000 0.408 297 M N 2.240 121.875 119.600 0.057 0.000 2.578 297 M HA 0.517 4.995 4.480 -0.003 0.000 0.321 297 M C -1.064 175.127 176.300 -0.182 0.000 1.182 297 M CA -0.734 54.624 55.300 0.096 0.000 0.965 297 M CB 1.106 33.803 32.600 0.162 0.000 1.694 297 M HN 0.509 nan 8.290 nan 0.000 0.461 298 Y N -0.363 120.062 120.300 0.207 0.000 2.705 298 Y HA 0.569 5.117 4.550 -0.002 0.000 0.332 298 Y C -1.345 174.766 175.900 0.351 0.000 1.157 298 Y CA -0.836 57.424 58.100 0.266 0.000 1.091 298 Y CB 1.631 40.227 38.460 0.227 0.000 1.301 298 Y HN 0.507 nan 8.280 nan 0.000 0.488 299 Y N 1.429 121.927 120.300 0.330 0.000 2.301 299 Y HA 0.379 4.927 4.550 -0.002 0.000 0.325 299 Y C -0.698 175.369 175.900 0.278 0.000 1.103 299 Y CA -1.600 56.670 58.100 0.283 0.000 1.182 299 Y CB 1.165 39.770 38.460 0.241 0.000 1.139 299 Y HN 0.612 nan 8.280 nan 0.000 0.443 300 R N 4.723 125.203 120.500 -0.034 0.000 3.570 300 R HA 0.136 4.475 4.340 -0.003 0.000 0.233 300 R C 0.215 176.333 176.300 -0.303 0.000 1.492 300 R CA 0.119 56.145 56.100 -0.124 0.000 1.504 300 R CB -0.140 30.049 30.300 -0.185 0.000 1.314 300 R HN 0.839 nan 8.270 nan 0.000 0.687 301 N N 0.378 118.826 118.700 -0.420 0.000 2.290 301 N HA -0.093 4.645 4.740 -0.003 0.000 0.179 301 N C -0.248 175.174 175.510 -0.146 0.000 1.016 301 N CA 0.698 53.499 53.050 -0.416 0.000 0.871 301 N CB 0.221 38.418 38.487 -0.484 0.000 0.987 301 N HN 0.336 nan 8.380 nan 0.000 0.431 302 E N -1.110 119.088 120.200 -0.003 0.000 2.267 302 E HA 0.278 4.627 4.350 -0.003 0.000 0.258 302 E C 0.652 177.220 176.600 -0.053 0.000 1.074 302 E CA -0.281 56.122 56.400 0.006 0.000 0.915 302 E CB 1.257 31.005 29.700 0.081 0.000 1.186 302 E HN 0.120 nan 8.360 nan 0.000 0.439 303 T N -0.554 113.970 114.554 -0.050 0.000 3.046 303 T HA -0.101 4.248 4.350 -0.003 0.000 0.242 303 T C 0.867 175.535 174.700 -0.053 0.000 1.018 303 T CA 0.168 62.216 62.100 -0.087 0.000 1.131 303 T CB 0.137 68.966 68.868 -0.065 0.000 0.904 303 T HN 0.404 nan 8.240 nan 0.000 0.459 304 Q N 2.270 122.064 119.800 -0.010 0.000 2.404 304 Q HA 0.279 4.617 4.340 -0.003 0.000 0.272 304 Q C -0.453 175.546 176.000 -0.002 0.000 0.939 304 Q CA 0.079 55.883 55.803 0.002 0.000 0.945 304 Q CB -1.319 27.432 28.738 0.022 0.000 1.195 304 Q HN 0.651 nan 8.270 nan 0.000 0.415 305 N N 0.472 119.155 118.700 -0.028 0.000 3.997 305 N HA -0.018 4.721 4.740 -0.003 0.000 0.209 305 N C -1.473 173.970 175.510 -0.111 0.000 1.108 305 N CA -0.290 52.727 53.050 -0.056 0.000 1.020 305 N CB 1.362 39.837 38.487 -0.019 0.000 1.628 305 N HN 0.433 nan 8.380 nan 0.000 0.588 306 E N 2.215 122.329 120.200 -0.144 0.000 2.391 306 E HA 0.384 4.732 4.350 -0.003 0.000 0.255 306 E C -2.320 174.177 176.600 -0.171 0.000 1.187 306 E CA -1.297 55.031 56.400 -0.120 0.000 0.941 306 E CB 0.143 29.806 29.700 -0.062 0.000 1.010 306 E HN 0.191 nan 8.360 nan 0.000 0.458 307 P HA -0.106 nan 4.420 nan 0.000 0.262 307 P C -1.179 176.225 177.300 0.172 0.000 1.182 307 P CA 0.579 63.740 63.100 0.101 0.000 0.761 307 P CB 0.036 31.839 31.700 0.173 0.000 0.795 308 Y N 4.947 125.375 120.300 0.214 0.000 2.359 308 Y HA 0.169 4.718 4.550 -0.002 0.000 0.334 308 Y C -1.219 174.773 175.900 0.154 0.000 1.058 308 Y CA -2.307 55.901 58.100 0.180 0.000 1.244 308 Y CB 0.259 38.819 38.460 0.166 0.000 1.187 308 Y HN 0.290 nan 8.280 nan 0.000 0.510 309 P HA 0.059 nan 4.420 nan 0.000 0.273 309 P C -0.624 176.531 177.300 -0.242 0.000 1.319 309 P CA 0.225 63.099 63.100 -0.376 0.000 0.885 309 P CB 0.303 31.603 31.700 -0.666 0.000 1.015 310 L N 3.669 124.836 121.223 -0.093 0.000 2.426 310 L HA 0.269 4.608 4.340 -0.003 0.000 0.271 310 L C 0.878 177.786 176.870 0.062 0.000 1.169 310 L CA 0.457 55.307 54.840 0.017 0.000 0.836 310 L CB 0.103 42.229 42.059 0.111 0.000 1.112 310 L HN 0.293 nan 8.230 nan 0.000 0.465 311 T N 3.368 117.952 114.554 0.050 0.000 2.840 311 T HA 0.346 4.695 4.350 -0.003 0.000 0.287 311 T C -0.394 174.331 174.700 0.042 0.000 0.991 311 T CA -0.579 61.583 62.100 0.103 0.000 0.964 311 T CB 1.637 70.547 68.868 0.070 0.000 0.954 311 T HN 0.364 nan 8.240 nan 0.000 0.438 312 L N 6.103 127.336 121.223 0.017 0.000 2.490 312 L HA 0.359 4.697 4.340 -0.003 0.000 0.274 312 L C -2.140 174.698 176.870 -0.054 0.000 1.201 312 L CA -0.872 53.921 54.840 -0.078 0.000 0.869 312 L CB -0.043 41.879 42.059 -0.228 0.000 1.123 312 L HN 0.305 nan 8.230 nan 0.000 0.484 313 P HA 0.195 nan 4.420 nan 0.000 0.271 313 P C 0.411 177.685 177.300 -0.043 0.000 1.226 313 P CA 0.723 63.801 63.100 -0.037 0.000 0.765 313 P CB 0.938 32.616 31.700 -0.037 0.000 0.835 314 G N 1.141 109.928 108.800 -0.021 0.000 2.168 314 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.197 314 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.197 314 G C -0.191 174.706 174.900 -0.006 0.000 0.997 314 G CA -0.130 44.959 45.100 -0.018 0.000 0.658 314 G HN 0.837 nan 8.290 nan 0.000 0.513 315 c N -0.289 118.314 118.600 0.006 0.000 3.288 315 c HA 0.816 5.385 4.570 -0.003 0.000 0.318 315 c C 0.998 175.125 174.090 0.062 0.000 1.356 315 c CA 0.496 56.845 56.329 0.034 0.000 1.359 315 c CB 1.170 43.694 42.510 0.023 0.000 1.688 315 c HN 1.062 nan 8.230 nan 0.000 0.467 316 T N 0.015 114.621 114.554 0.085 0.000 2.802 316 T HA 0.073 4.422 4.350 -0.003 0.000 0.305 316 T C 1.120 175.912 174.700 0.153 0.000 1.053 316 T CA 0.800 62.964 62.100 0.107 0.000 1.058 316 T CB 0.365 69.298 68.868 0.109 0.000 0.988 316 T HN 0.883 nan 8.240 nan 0.000 0.539 317 H N 1.491 120.592 119.070 0.051 0.000 2.518 317 H HA 0.127 4.681 4.556 -0.003 0.000 0.289 317 H C 1.096 176.480 175.328 0.093 0.000 1.051 317 H CA 1.491 57.569 56.048 0.049 0.000 1.280 317 H CB -0.158 29.614 29.762 0.016 0.000 1.380 317 H HN 0.427 nan 8.280 nan 0.000 0.566 318 S N 0.391 116.120 115.700 0.050 0.000 2.835 318 S HA 0.139 4.608 4.470 -0.003 0.000 0.194 318 S C -0.420 174.328 174.600 0.246 0.000 1.364 318 S CA -0.458 57.783 58.200 0.070 0.000 1.167 318 S CB -0.667 62.563 63.200 0.050 0.000 1.223 318 S HN 0.465 nan 8.310 nan 0.000 0.512 319 c N 5.396 124.115 118.600 0.199 0.000 2.523 319 c HA 0.141 4.709 4.570 -0.003 0.000 0.406 319 c C -1.733 172.447 174.090 0.149 0.000 1.449 319 c CA -1.405 55.046 56.329 0.203 0.000 1.588 319 c CB -0.331 42.330 42.510 0.251 0.000 2.514 319 c HN 0.427 nan 8.230 nan 0.000 0.606 320 P HA 0.031 nan 4.420 nan 0.000 0.272 320 P C 0.628 177.838 177.300 -0.151 0.000 1.223 320 P CA -0.082 62.800 63.100 -0.363 0.000 0.784 320 P CB 0.679 32.176 31.700 -0.337 0.000 0.923 321 L N 2.815 123.906 121.223 -0.220 0.000 1.948 321 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 321 L C 2.363 179.219 176.870 -0.024 0.000 1.074 321 L CA 2.005 56.788 54.840 -0.095 0.000 0.753 321 L CB -1.222 40.772 42.059 -0.108 0.000 0.888 321 L HN 0.282 nan 8.230 nan 0.000 0.432 322 E N -0.004 120.169 120.200 -0.046 0.000 2.187 322 E HA -0.323 4.025 4.350 -0.003 0.000 0.199 322 E C 2.147 178.765 176.600 0.029 0.000 1.004 322 E CA 1.707 58.103 56.400 -0.007 0.000 0.813 322 E CB -0.313 29.374 29.700 -0.022 0.000 0.736 322 E HN 0.570 nan 8.360 nan 0.000 0.468 323 K N -0.168 120.252 120.400 0.033 0.000 2.076 323 K HA -0.086 4.233 4.320 -0.003 0.000 0.204 323 K C 2.064 178.725 176.600 0.102 0.000 1.051 323 K CA 0.436 56.753 56.287 0.050 0.000 0.949 323 K CB -0.212 32.311 32.500 0.038 0.000 0.726 323 K HN -0.029 nan 8.250 nan 0.000 0.443 324 F N 1.624 121.565 119.950 -0.015 0.000 2.065 324 F HA -0.280 4.246 4.527 -0.003 0.000 0.298 324 F C 2.021 177.825 175.800 0.006 0.000 1.112 324 F CA 1.871 59.874 58.000 0.004 0.000 1.212 324 F CB -0.713 38.294 39.000 0.013 0.000 0.975 324 F HN 0.119 nan 8.300 nan 0.000 0.476 325 A N -0.245 122.781 122.820 0.344 0.000 1.883 325 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 325 A C 2.302 179.954 177.584 0.114 0.000 1.186 325 A CA 1.934 54.104 52.037 0.221 0.000 0.624 325 A CB -1.031 18.037 19.000 0.114 0.000 0.822 325 A HN 0.525 nan 8.150 nan 0.000 0.444 326 E N -0.151 120.096 120.200 0.078 0.000 2.077 326 E HA -0.164 4.185 4.350 -0.003 0.000 0.193 326 E C 2.088 178.698 176.600 0.016 0.000 0.989 326 E CA 1.345 57.768 56.400 0.038 0.000 0.800 326 E CB -0.226 29.491 29.700 0.029 0.000 0.746 326 E HN 0.686 nan 8.360 nan 0.000 0.452 327 L N 0.425 121.646 121.223 -0.003 0.000 2.005 327 L HA -0.194 4.145 4.340 -0.003 0.000 0.207 327 L C 2.609 179.452 176.870 -0.044 0.000 1.072 327 L CA 0.642 55.459 54.840 -0.039 0.000 0.744 327 L CB -0.704 41.302 42.059 -0.088 0.000 0.895 327 L HN 0.196 nan 8.230 nan 0.000 0.433 328 L N 0.624 121.813 121.223 -0.057 0.000 2.189 328 L HA -0.264 4.075 4.340 -0.003 0.000 0.214 328 L C 2.096 178.969 176.870 0.006 0.000 1.097 328 L CA 1.858 56.676 54.840 -0.037 0.000 0.764 328 L CB -1.344 40.719 42.059 0.007 0.000 0.900 328 L HN 0.402 nan 8.230 nan 0.000 0.436 329 D N -0.317 120.094 120.400 0.019 0.000 2.271 329 D HA -0.158 4.481 4.640 -0.003 0.000 0.207 329 D C -0.711 175.600 176.300 0.018 0.000 0.983 329 D CA 0.930 54.945 54.000 0.025 0.000 0.878 329 D CB -0.138 40.678 40.800 0.025 0.000 0.920 329 D HN 0.307 nan 8.370 nan 0.000 0.479 330 P HA -0.020 nan 4.420 nan 0.000 0.240 330 P C 1.028 178.335 177.300 0.012 0.000 1.190 330 P CA 0.675 63.780 63.100 0.009 0.000 0.781 330 P CB 0.204 31.905 31.700 0.001 0.000 0.931 331 V N -3.606 116.313 119.914 0.009 0.000 3.444 331 V HA 0.236 4.354 4.120 -0.003 0.000 0.308 331 V C 0.758 176.868 176.094 0.026 0.000 1.371 331 V CA -0.188 62.120 62.300 0.013 0.000 1.141 331 V CB -0.700 31.120 31.823 -0.005 0.000 1.037 331 V HN -0.177 nan 8.190 nan 0.000 0.433 332 I N 4.314 124.904 120.570 0.034 0.000 2.291 332 I HA 0.392 4.561 4.170 -0.003 0.000 0.292 332 I C -2.139 174.012 176.117 0.058 0.000 1.064 332 I CA -2.500 58.827 61.300 0.045 0.000 1.269 332 I CB 0.878 38.905 38.000 0.045 0.000 1.418 332 I HN 0.164 nan 8.210 nan 0.000 0.485 333 P HA -0.135 nan 4.420 nan 0.000 0.259 333 P C 0.370 177.726 177.300 0.093 0.000 1.155 333 P CA 0.208 63.375 63.100 0.112 0.000 0.759 333 P CB 0.884 32.692 31.700 0.180 0.000 0.753 334 Q N 1.778 121.628 119.800 0.084 0.000 2.269 334 Q HA -0.023 4.316 4.340 -0.003 0.000 0.201 334 Q C 0.488 176.534 176.000 0.076 0.000 0.946 334 Q CA 1.468 57.311 55.803 0.066 0.000 0.877 334 Q CB 0.233 29.000 28.738 0.048 0.000 0.963 334 Q HN 0.679 nan 8.270 nan 0.000 0.472 335 D N -2.509 117.953 120.400 0.105 0.000 2.745 335 D HA -0.043 4.595 4.640 -0.003 0.000 0.221 335 D C -0.593 175.831 176.300 0.206 0.000 1.237 335 D CA -0.421 53.659 54.000 0.134 0.000 0.781 335 D CB -0.071 40.783 40.800 0.089 0.000 1.575 335 D HN -0.060 nan 8.370 nan 0.000 0.482 336 W N 3.981 125.313 121.300 0.053 0.000 2.476 336 W HA 0.213 4.874 4.660 0.000 0.000 0.319 336 W C 2.292 178.847 176.519 0.060 0.000 1.132 336 W CA 3.139 60.528 57.345 0.074 0.000 1.325 336 W CB -1.019 28.502 29.460 0.102 0.000 1.215 336 W HN 0.732 nan 8.180 nan 0.000 0.460 337 A N 0.593 123.438 122.820 0.041 0.000 2.028 337 A HA -0.541 3.777 4.320 -0.003 0.000 0.296 337 A C 1.992 179.517 177.584 -0.097 0.000 3.464 337 A CA 4.505 56.499 52.037 -0.071 0.000 1.008 337 A CB -2.246 16.779 19.000 0.042 0.000 0.658 337 A HN 0.721 nan 8.150 nan 0.000 0.482 338 T N -2.921 111.616 114.554 -0.029 0.000 2.720 338 T HA -0.217 4.132 4.350 -0.003 0.000 0.268 338 T C 1.658 176.330 174.700 -0.046 0.000 1.037 338 T CA 2.110 64.192 62.100 -0.030 0.000 1.144 338 T CB -0.476 68.391 68.868 -0.002 0.000 0.864 338 T HN 0.649 nan 8.240 nan 0.000 0.444 339 E N 0.060 120.237 120.200 -0.038 0.000 2.085 339 E HA -0.083 4.265 4.350 -0.003 0.000 0.194 339 E C 2.094 178.630 176.600 -0.107 0.000 0.994 339 E CA 1.276 57.651 56.400 -0.042 0.000 0.801 339 E CB -0.523 29.178 29.700 0.003 0.000 0.743 339 E HN 0.588 nan 8.360 nan 0.000 0.453 340 c N 0.755 119.219 118.600 -0.226 0.000 2.460 340 c HA -0.002 4.566 4.570 -0.003 0.000 0.291 340 c C 1.005 174.997 174.090 -0.164 0.000 1.493 340 c CA -0.031 56.127 56.329 -0.284 0.000 1.748 340 c CB -1.408 40.733 42.510 -0.615 0.000 1.656 340 c HN 0.360 nan 8.230 nan 0.000 0.576 341 M N -0.443 119.092 119.600 -0.110 0.000 2.219 341 M HA 0.558 5.037 4.480 -0.003 0.000 0.280 341 M C 0.750 177.020 176.300 -0.051 0.000 1.189 341 M CA 0.962 56.218 55.300 -0.073 0.000 1.010 341 M CB 0.403 32.969 32.600 -0.056 0.000 1.422 341 M HN 0.321 nan 8.290 nan 0.000 0.504 342 G N 0.000 108.777 108.800 -0.039 0.000 5.446 342 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 342 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 342 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 342 G HN 0.000 nan 8.290 nan 0.000 0.925