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 1f4w_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGGG LVTPGGSLRL ScAASGYVFS TYDMSWVRQT PEKRLEWVAF DATA SEQUENCE ISSGGGRTSY PDTVKGRFTI SRDDAKNTLY LQMSSLQSED TAMYYcTRHF DATA SEQUENCE YAVLDYWGRG TTLTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.515 176.600 -0.142 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 V N 1.521 121.220 119.914 -0.359 0.000 2.572 2 V HA 0.235 4.397 4.120 0.070 0.000 0.291 2 V C -0.228 175.714 176.094 -0.254 0.000 1.039 2 V CA 0.404 62.438 62.300 -0.442 0.000 1.055 2 V CB 0.948 32.027 31.823 -1.239 0.000 0.969 2 V HN 0.664 nan 8.190 nan 0.000 0.482 3 Q N 3.999 123.770 119.800 -0.049 0.000 2.289 3 Q HA 0.622 5.004 4.340 0.070 0.000 0.270 3 Q C -1.598 174.441 176.000 0.065 0.000 1.038 3 Q CA -0.299 55.512 55.803 0.014 0.000 0.812 3 Q CB 1.975 30.717 28.738 0.008 0.000 1.300 3 Q HN 0.707 nan 8.270 nan 0.000 0.427 4 L N 2.246 123.522 121.223 0.088 0.000 2.349 4 L HA 0.841 5.223 4.340 0.070 0.000 0.278 4 L C -0.527 176.388 176.870 0.076 0.000 0.996 4 L CA -0.659 54.234 54.840 0.088 0.000 0.825 4 L CB 1.829 43.954 42.059 0.110 0.000 1.243 4 L HN 0.736 nan 8.230 nan 0.000 0.412 5 E N 2.584 122.810 120.200 0.043 0.000 2.283 5 E HA 0.559 4.951 4.350 0.070 0.000 0.258 5 E C -1.038 175.596 176.600 0.056 0.000 0.893 5 E CA -0.767 55.665 56.400 0.054 0.000 0.798 5 E CB 1.801 31.522 29.700 0.036 0.000 1.242 5 E HN 0.664 nan 8.360 nan 0.000 0.414 6 E N 0.578 120.836 120.200 0.097 0.000 2.277 6 E HA 0.687 5.079 4.350 0.070 0.000 0.274 6 E C 0.213 176.884 176.600 0.118 0.000 1.022 6 E CA 0.155 56.650 56.400 0.158 0.000 0.853 6 E CB 1.735 31.580 29.700 0.242 0.000 1.086 6 E HN 0.708 nan 8.360 nan 0.000 0.397 7 S N -0.179 115.597 115.700 0.126 0.000 2.672 7 S HA 0.719 5.231 4.470 0.070 0.000 0.271 7 S C 0.479 175.103 174.600 0.040 0.000 1.171 7 S CA -0.380 57.859 58.200 0.065 0.000 0.817 7 S CB 1.326 64.552 63.200 0.044 0.000 1.150 7 S HN 1.001 nan 8.310 nan 0.000 0.478 8 G N -0.762 108.041 108.800 0.006 0.000 2.179 8 G HA2 0.123 4.125 3.960 0.070 0.000 0.220 8 G HA3 0.123 4.125 3.960 0.070 0.000 0.220 8 G C 0.635 175.496 174.900 -0.064 0.000 0.990 8 G CA 0.192 45.276 45.100 -0.027 0.000 0.646 8 G HN 1.495 nan 8.290 nan 0.000 0.517 9 G N -0.911 107.858 108.800 -0.052 0.000 2.557 9 G HA2 0.895 4.897 3.960 0.070 0.000 0.292 9 G HA3 0.895 4.897 3.960 0.070 0.000 0.292 9 G C 0.579 175.456 174.900 -0.038 0.000 1.237 9 G CA 0.623 45.681 45.100 -0.071 0.000 0.978 9 G HN 1.626 nan 8.290 nan 0.000 0.498 10 G N -1.701 107.083 108.800 -0.027 0.000 2.452 10 G HA2 0.452 4.454 3.960 0.070 0.000 0.224 10 G HA3 0.452 4.454 3.960 0.070 0.000 0.224 10 G C -1.749 173.160 174.900 0.015 0.000 1.208 10 G CA -0.267 44.828 45.100 -0.008 0.000 0.946 10 G HN 1.193 nan 8.290 nan 0.000 0.481 11 L N 0.840 122.079 121.223 0.026 0.000 2.295 11 L HA 0.843 5.224 4.340 0.070 0.000 0.285 11 L C -0.360 176.546 176.870 0.059 0.000 1.035 11 L CA -0.463 54.420 54.840 0.072 0.000 0.806 11 L CB 1.467 43.576 42.059 0.084 0.000 1.214 11 L HN 0.562 nan 8.230 nan 0.000 0.426 12 V N 2.180 122.135 119.914 0.068 0.000 3.160 12 V HA 0.691 4.853 4.120 0.070 0.000 0.310 12 V C -0.219 175.908 176.094 0.055 0.000 1.181 12 V CA -0.339 61.986 62.300 0.041 0.000 1.047 12 V CB 2.519 34.346 31.823 0.007 0.000 1.068 12 V HN 0.862 nan 8.190 nan 0.000 0.441 13 T N -0.321 114.254 114.554 0.034 0.000 2.918 13 T HA 0.673 5.065 4.350 0.070 0.000 0.286 13 T C -2.996 171.714 174.700 0.017 0.000 1.026 13 T CA -2.419 59.697 62.100 0.027 0.000 1.031 13 T CB 1.723 70.603 68.868 0.018 0.000 1.046 13 T HN 0.429 nan 8.240 nan 0.000 0.479 14 P HA 0.267 nan 4.420 nan 0.000 0.264 14 P C 1.195 178.499 177.300 0.007 0.000 1.183 14 P CA 1.256 64.363 63.100 0.012 0.000 0.763 14 P CB 0.124 31.825 31.700 0.003 0.000 0.807 15 G N 1.375 110.181 108.800 0.010 0.000 2.241 15 G HA2 -0.158 3.844 3.960 0.070 0.000 0.244 15 G HA3 -0.158 3.844 3.960 0.070 0.000 0.244 15 G C 0.609 175.510 174.900 0.001 0.000 0.998 15 G CA -0.094 45.009 45.100 0.004 0.000 0.621 15 G HN 0.900 nan 8.290 nan 0.000 0.519 16 G N -0.243 108.558 108.800 0.001 0.000 2.580 16 G HA2 0.578 4.580 3.960 0.070 0.000 0.278 16 G HA3 0.578 4.580 3.960 0.070 0.000 0.278 16 G C -0.015 174.873 174.900 -0.021 0.000 1.212 16 G CA 0.764 45.858 45.100 -0.010 0.000 0.939 16 G HN 0.825 nan 8.290 nan 0.000 0.513 17 S N -1.376 114.300 115.700 -0.039 0.000 2.568 17 S HA 0.764 5.276 4.470 0.070 0.000 0.302 17 S C -0.805 173.739 174.600 -0.094 0.000 1.082 17 S CA -0.372 57.790 58.200 -0.064 0.000 1.009 17 S CB 1.634 64.799 63.200 -0.059 0.000 1.069 17 S HN 0.662 nan 8.310 nan 0.000 0.500 18 L N 1.420 122.557 121.223 -0.142 0.000 2.724 18 L HA 0.584 4.966 4.340 0.070 0.000 0.258 18 L C -1.465 175.278 176.870 -0.213 0.000 0.967 18 L CA -0.434 54.307 54.840 -0.164 0.000 0.891 18 L CB 1.757 43.706 42.059 -0.184 0.000 1.456 18 L HN 0.669 nan 8.230 nan 0.000 0.416 19 R N 3.086 123.478 120.500 -0.180 0.000 2.513 19 R HA 0.753 5.135 4.340 0.070 0.000 0.301 19 R C -1.754 174.453 176.300 -0.155 0.000 0.968 19 R CA -0.585 55.410 56.100 -0.175 0.000 0.872 19 R CB 1.272 31.509 30.300 -0.106 0.000 1.177 19 R HN 0.676 nan 8.270 nan 0.000 0.444 20 L N 1.686 122.766 121.223 -0.239 0.000 2.352 20 L HA 0.540 4.922 4.340 0.070 0.000 0.269 20 L C -0.020 176.901 176.870 0.086 0.000 1.034 20 L CA -0.816 53.912 54.840 -0.186 0.000 0.806 20 L CB 2.076 43.833 42.059 -0.503 0.000 1.244 20 L HN 0.570 nan 8.230 nan 0.000 0.447 21 S N 0.013 115.828 115.700 0.193 0.000 2.536 21 S HA 0.499 5.011 4.470 0.070 0.000 0.298 21 S C -1.238 173.517 174.600 0.259 0.000 1.083 21 S CA -0.532 57.788 58.200 0.200 0.000 0.995 21 S CB 1.839 65.106 63.200 0.112 0.000 1.058 21 S HN 0.690 nan 8.310 nan 0.000 0.488 22 c N 3.603 122.251 118.600 0.079 0.000 2.478 22 c HA 0.809 5.421 4.570 0.070 0.000 0.334 22 c C -0.044 173.961 174.090 -0.142 0.000 1.106 22 c CA -0.534 55.783 56.329 -0.020 0.000 1.363 22 c CB -1.038 41.316 42.510 -0.260 0.000 1.941 22 c HN 0.930 nan 8.230 nan 0.000 0.436 23 A N 4.855 127.612 122.820 -0.106 0.000 2.269 23 A HA 0.785 5.147 4.320 0.070 0.000 0.302 23 A C 0.342 177.845 177.584 -0.135 0.000 1.266 23 A CA 0.190 52.127 52.037 -0.168 0.000 0.894 23 A CB 0.467 19.401 19.000 -0.111 0.000 1.147 23 A HN 1.777 nan 8.150 nan 0.000 0.537 24 A N 2.500 125.182 122.820 -0.231 0.000 2.312 24 A HA 0.871 5.233 4.320 0.070 0.000 0.328 24 A C 0.286 177.762 177.584 -0.180 0.000 1.158 24 A CA 0.148 52.116 52.037 -0.115 0.000 0.821 24 A CB 0.763 19.752 19.000 -0.018 0.000 1.170 24 A HN 2.156 nan 8.150 nan 0.000 0.490 25 S N -0.316 115.327 115.700 -0.095 0.000 2.547 25 S HA 0.667 5.179 4.470 0.070 0.000 0.270 25 S C 0.190 174.773 174.600 -0.029 0.000 1.150 25 S CA 0.312 58.443 58.200 -0.114 0.000 0.850 25 S CB 1.034 64.188 63.200 -0.078 0.000 1.118 25 S HN 2.672 nan 8.310 nan 0.000 0.461 26 G N 0.456 109.231 108.800 -0.042 0.000 2.131 26 G HA2 -0.020 3.982 3.960 0.070 0.000 0.223 26 G HA3 -0.020 3.982 3.960 0.070 0.000 0.223 26 G C -0.325 174.658 174.900 0.138 0.000 0.990 26 G CA 0.812 45.930 45.100 0.031 0.000 0.671 26 G HN 2.222 nan 8.290 nan 0.000 0.521 27 Y N -3.607 116.692 120.300 -0.002 0.000 2.779 27 Y HA 0.601 5.193 4.550 0.069 0.000 0.340 27 Y C -0.465 175.510 175.900 0.125 0.000 1.252 27 Y CA -1.441 56.687 58.100 0.047 0.000 1.072 27 Y CB 0.740 39.203 38.460 0.004 0.000 1.343 27 Y HN 0.430 nan 8.280 nan 0.000 0.450 28 V N 3.757 123.847 119.914 0.293 0.000 2.338 28 V HA 0.046 4.208 4.120 0.070 0.000 0.255 28 V C 0.948 177.123 176.094 0.135 0.000 1.082 28 V CA 0.104 62.478 62.300 0.124 0.000 0.951 28 V CB -0.437 31.461 31.823 0.125 0.000 1.102 28 V HN 0.875 nan 8.190 nan 0.000 0.489 29 F N 4.539 124.302 119.950 -0.312 0.000 2.115 29 F HA -0.284 4.284 4.527 0.068 0.000 0.300 29 F C 2.568 178.370 175.800 0.003 0.000 1.092 29 F CA 2.342 60.196 58.000 -0.244 0.000 1.245 29 F CB 0.062 38.857 39.000 -0.342 0.000 0.995 29 F HN 0.567 nan 8.300 nan 0.000 0.481 30 S N -1.560 114.143 115.700 0.005 0.000 2.447 30 S HA -0.169 4.343 4.470 0.070 0.000 0.233 30 S C 1.819 176.288 174.600 -0.219 0.000 1.006 30 S CA 1.447 59.587 58.200 -0.100 0.000 0.957 30 S CB -1.149 62.048 63.200 -0.006 0.000 0.773 30 S HN 0.456 nan 8.310 nan 0.000 0.507 31 T N 0.756 115.141 114.554 -0.282 0.000 2.867 31 T HA 0.094 4.485 4.350 0.070 0.000 0.268 31 T C -0.054 174.201 174.700 -0.741 0.000 1.057 31 T CA 0.902 62.678 62.100 -0.541 0.000 1.136 31 T CB -0.332 68.069 68.868 -0.780 0.000 0.874 31 T HN 0.568 nan 8.240 nan 0.000 0.466 32 Y N 1.320 121.535 120.300 -0.141 0.000 2.420 32 Y HA 0.423 5.016 4.550 0.071 0.000 0.334 32 Y C 0.281 176.017 175.900 -0.273 0.000 1.094 32 Y CA -1.871 56.120 58.100 -0.183 0.000 1.126 32 Y CB 0.607 39.009 38.460 -0.095 0.000 1.217 32 Y HN -0.089 nan 8.280 nan 0.000 0.462 33 D N 2.639 122.979 120.400 -0.100 0.000 2.382 33 D HA 0.230 4.912 4.640 0.070 0.000 0.240 33 D C -0.190 175.950 176.300 -0.266 0.000 1.146 33 D CA 0.561 54.374 54.000 -0.312 0.000 0.897 33 D CB 0.565 41.142 40.800 -0.371 0.000 1.197 33 D HN 0.404 nan 8.370 nan 0.000 0.432 34 M N 0.252 119.631 119.600 -0.368 0.000 2.619 34 M HA 0.434 4.955 4.480 0.070 0.000 0.297 34 M C -0.539 175.753 176.300 -0.013 0.000 1.229 34 M CA -0.811 54.407 55.300 -0.135 0.000 0.860 34 M CB 2.249 34.733 32.600 -0.193 0.000 1.741 34 M HN 0.072 nan 8.290 nan 0.000 0.462 35 S N -0.194 115.583 115.700 0.128 0.000 2.595 35 S HA 0.682 5.194 4.470 0.070 0.000 0.281 35 S C -1.991 172.624 174.600 0.026 0.000 1.117 35 S CA -0.663 57.703 58.200 0.277 0.000 0.873 35 S CB 1.719 65.257 63.200 0.564 0.000 1.108 35 S HN 0.608 nan 8.310 nan 0.000 0.477 36 W N 1.135 122.547 121.300 0.186 0.000 2.551 36 W HA 0.718 5.414 4.660 0.060 0.000 0.330 36 W C -0.735 175.897 176.519 0.189 0.000 1.063 36 W CA -0.363 57.088 57.345 0.176 0.000 1.222 36 W CB 1.271 30.847 29.460 0.194 0.000 1.349 36 W HN 0.316 nan 8.180 nan 0.000 0.536 37 V N 3.686 123.900 119.914 0.499 0.000 2.876 37 V HA 0.595 4.757 4.120 0.070 0.000 0.312 37 V C -0.256 176.074 176.094 0.394 0.000 1.085 37 V CA -1.308 61.250 62.300 0.430 0.000 0.945 37 V CB 2.034 34.148 31.823 0.484 0.000 1.017 37 V HN 0.591 nan 8.190 nan 0.000 0.428 38 R N 2.733 123.347 120.500 0.190 0.000 2.892 38 R HA 0.772 5.154 4.340 0.070 0.000 0.265 38 R C -1.090 175.280 176.300 0.117 0.000 1.025 38 R CA -0.909 55.181 56.100 -0.016 0.000 0.982 38 R CB 2.275 32.187 30.300 -0.646 0.000 1.185 38 R HN 0.648 nan 8.270 nan 0.000 0.484 39 Q N 1.640 121.528 119.800 0.146 0.000 2.341 39 Q HA 0.232 4.614 4.340 0.070 0.000 0.268 39 Q C -0.897 175.155 176.000 0.087 0.000 1.013 39 Q CA -0.643 55.251 55.803 0.151 0.000 0.798 39 Q CB 1.897 30.776 28.738 0.235 0.000 1.253 39 Q HN 0.806 nan 8.270 nan 0.000 0.457 40 T N 0.989 115.585 114.554 0.070 0.000 2.849 40 T HA 0.314 4.706 4.350 0.070 0.000 0.284 40 T C -1.899 172.852 174.700 0.085 0.000 1.004 40 T CA -1.470 60.673 62.100 0.071 0.000 1.021 40 T CB 0.851 69.758 68.868 0.065 0.000 1.013 40 T HN 0.411 nan 8.240 nan 0.000 0.527 41 P HA -0.082 nan 4.420 nan 0.000 0.216 41 P C 0.976 178.328 177.300 0.086 0.000 1.150 41 P CA 1.042 64.204 63.100 0.104 0.000 0.843 41 P CB -0.065 31.707 31.700 0.121 0.000 0.787 42 E N -0.505 119.738 120.200 0.072 0.000 2.472 42 E HA -0.082 4.310 4.350 0.070 0.000 0.200 42 E C 0.505 177.137 176.600 0.053 0.000 1.046 42 E CA 0.527 56.962 56.400 0.058 0.000 0.871 42 E CB -0.553 29.176 29.700 0.048 0.000 0.806 42 E HN 0.186 nan 8.360 nan 0.000 0.533 43 K N -2.641 117.794 120.400 0.058 0.000 3.395 43 K HA -0.158 4.203 4.320 0.070 0.000 0.293 43 K C 0.185 176.809 176.600 0.039 0.000 1.344 43 K CA 0.617 56.933 56.287 0.049 0.000 0.864 43 K CB -1.898 30.625 32.500 0.039 0.000 1.483 43 K HN 0.287 nan 8.250 nan 0.000 0.497 44 R N 1.152 121.680 120.500 0.048 0.000 2.457 44 R HA 0.674 5.056 4.340 0.070 0.000 0.284 44 R C 0.017 176.354 176.300 0.063 0.000 1.024 44 R CA -0.330 55.799 56.100 0.048 0.000 1.025 44 R CB 0.433 30.765 30.300 0.052 0.000 1.063 44 R HN 0.191 nan 8.270 nan 0.000 0.493 45 L N 2.156 123.420 121.223 0.069 0.000 2.289 45 L HA 0.428 4.810 4.340 0.070 0.000 0.285 45 L C -0.116 176.840 176.870 0.144 0.000 1.049 45 L CA -0.482 54.422 54.840 0.107 0.000 0.804 45 L CB 1.660 43.779 42.059 0.101 0.000 1.195 45 L HN 0.817 nan 8.230 nan 0.000 0.428 46 E N 2.541 122.845 120.200 0.173 0.000 2.256 46 E HA 0.152 4.543 4.350 0.070 0.000 0.268 46 E C -1.489 175.282 176.600 0.285 0.000 0.877 46 E CA -0.761 55.761 56.400 0.203 0.000 0.757 46 E CB 2.310 32.093 29.700 0.139 0.000 1.183 46 E HN 0.440 nan 8.360 nan 0.000 0.418 47 W N 3.835 125.233 121.300 0.163 0.000 2.202 47 W HA 0.285 4.985 4.660 0.066 0.000 0.332 47 W C -0.284 176.376 176.519 0.236 0.000 1.263 47 W CA -0.026 57.439 57.345 0.201 0.000 1.223 47 W CB 0.834 30.390 29.460 0.160 0.000 1.128 47 W HN 0.341 nan 8.180 nan 0.000 0.573 48 V N 4.080 123.662 119.914 -0.553 0.000 3.359 48 V HA 0.494 4.656 4.120 0.070 0.000 0.270 48 V C 0.162 175.981 176.094 -0.459 0.000 1.583 48 V CA 0.522 62.613 62.300 -0.350 0.000 1.019 48 V CB -0.053 31.859 31.823 0.149 0.000 0.831 48 V HN 0.871 nan 8.190 nan 0.000 0.426 49 A N -0.070 122.375 122.820 -0.625 0.000 2.590 49 A HA 0.714 5.076 4.320 0.070 0.000 0.294 49 A C -2.039 175.685 177.584 0.232 0.000 1.046 49 A CA -0.298 51.619 52.037 -0.199 0.000 0.684 49 A CB 1.411 20.555 19.000 0.239 0.000 1.279 49 A HN 0.424 nan 8.150 nan 0.000 0.415 50 F N 1.114 121.124 119.950 0.100 0.000 2.591 50 F HA 0.849 5.417 4.527 0.068 0.000 0.309 50 F C -1.413 174.404 175.800 0.029 0.000 1.098 50 F CA -0.752 57.381 58.000 0.222 0.000 0.937 50 F CB 1.387 40.616 39.000 0.381 0.000 1.250 50 F HN 0.766 nan 8.300 nan 0.000 0.447 51 I N 4.350 124.391 120.570 -0.882 0.000 2.686 51 I HA 0.523 4.735 4.170 0.070 0.000 0.295 51 I C -0.890 174.532 176.117 -1.159 0.000 1.114 51 I CA -0.464 60.356 61.300 -0.802 0.000 1.038 51 I CB 2.248 40.078 38.000 -0.283 0.000 1.238 51 I HN 0.827 nan 8.210 nan 0.000 0.420 52 S N 4.130 119.359 115.700 -0.785 0.000 2.693 52 S HA 0.405 4.917 4.470 0.070 0.000 0.276 52 S C 0.109 174.524 174.600 -0.307 0.000 1.192 52 S CA -0.567 57.325 58.200 -0.513 0.000 0.994 52 S CB 1.550 64.643 63.200 -0.178 0.000 1.012 52 S HN 0.647 nan 8.310 nan 0.000 0.550 53 S N -0.087 115.472 115.700 -0.234 0.000 2.552 53 S HA 0.435 4.947 4.470 0.070 0.000 0.289 53 S C 1.519 176.040 174.600 -0.132 0.000 1.304 53 S CA 0.869 58.952 58.200 -0.195 0.000 1.063 53 S CB -0.676 62.412 63.200 -0.186 0.000 0.848 53 S HN 2.009 nan 8.310 nan 0.000 0.499 54 G N 3.000 111.738 108.800 -0.102 0.000 2.253 54 G HA2 -0.205 3.797 3.960 0.070 0.000 0.251 54 G HA3 -0.205 3.797 3.960 0.070 0.000 0.251 54 G C 1.214 176.088 174.900 -0.045 0.000 0.998 54 G CA 0.535 45.601 45.100 -0.058 0.000 0.621 54 G HN 2.165 nan 8.290 nan 0.000 0.524 55 G N -0.571 108.186 108.800 -0.072 0.000 2.168 55 G HA2 0.074 4.076 3.960 0.070 0.000 0.257 55 G HA3 0.074 4.076 3.960 0.070 0.000 0.257 55 G C 1.695 176.582 174.900 -0.022 0.000 0.997 55 G CA 1.382 46.453 45.100 -0.048 0.000 0.708 55 G HN 2.022 nan 8.290 nan 0.000 0.520 56 G N -1.018 107.769 108.800 -0.020 0.000 2.603 56 G HA2 0.522 4.524 3.960 0.070 0.000 0.214 56 G HA3 0.522 4.524 3.960 0.070 0.000 0.214 56 G C 0.722 175.639 174.900 0.028 0.000 1.140 56 G CA 1.393 46.498 45.100 0.009 0.000 0.800 56 G HN 1.423 nan 8.290 nan 0.000 0.533 57 R N 0.469 120.982 120.500 0.023 0.000 2.534 57 R HA 0.741 5.122 4.340 0.070 0.000 0.301 57 R C -0.237 176.103 176.300 0.067 0.000 0.961 57 R CA 0.007 56.157 56.100 0.082 0.000 0.871 57 R CB 0.408 30.798 30.300 0.150 0.000 1.170 57 R HN 0.489 nan 8.270 nan 0.000 0.446 58 T N -1.456 113.157 114.554 0.098 0.000 2.906 58 T HA 0.819 5.211 4.350 0.070 0.000 0.295 58 T C -0.207 174.508 174.700 0.025 0.000 1.061 58 T CA -0.110 62.003 62.100 0.021 0.000 1.000 58 T CB 1.739 70.587 68.868 -0.034 0.000 1.103 58 T HN 1.573 nan 8.240 nan 0.000 0.486 59 S N 0.653 116.299 115.700 -0.089 0.000 2.550 59 S HA 0.788 5.299 4.470 0.070 0.000 0.270 59 S C -1.984 172.503 174.600 -0.189 0.000 1.145 59 S CA -0.989 57.215 58.200 0.007 0.000 0.852 59 S CB 1.076 64.431 63.200 0.258 0.000 1.119 59 S HN 0.873 nan 8.310 nan 0.000 0.465 60 Y N -0.234 120.238 120.300 0.287 0.000 2.571 60 Y HA 0.680 5.270 4.550 0.068 0.000 0.341 60 Y C -2.631 173.304 175.900 0.057 0.000 1.076 60 Y CA -2.030 56.046 58.100 -0.040 0.000 1.029 60 Y CB 1.214 39.645 38.460 -0.047 0.000 1.308 60 Y HN 0.551 nan 8.280 nan 0.000 0.461 61 P HA 0.083 nan 4.420 nan 0.000 0.272 61 P C -0.130 177.235 177.300 0.108 0.000 1.240 61 P CA -0.023 63.200 63.100 0.206 0.000 0.791 61 P CB 1.178 32.957 31.700 0.131 0.000 0.978 62 D N -0.227 120.230 120.400 0.095 0.000 2.219 62 D HA -0.104 4.578 4.640 0.070 0.000 0.205 62 D C 1.679 177.961 176.300 -0.030 0.000 0.970 62 D CA 1.667 55.690 54.000 0.038 0.000 0.851 62 D CB -0.704 40.122 40.800 0.043 0.000 0.943 62 D HN 0.516 nan 8.370 nan 0.000 0.488 63 T N -1.193 113.335 114.554 -0.043 0.000 3.025 63 T HA -0.083 4.308 4.350 0.070 0.000 0.270 63 T C 1.750 176.313 174.700 -0.229 0.000 1.126 63 T CA 1.226 63.267 62.100 -0.099 0.000 1.105 63 T CB -0.188 68.638 68.868 -0.070 0.000 0.884 63 T HN 0.171 nan 8.240 nan 0.000 0.522 64 V N -5.050 114.682 119.914 -0.304 0.000 3.382 64 V HA 0.607 4.768 4.120 0.070 0.000 0.296 64 V C 0.677 176.512 176.094 -0.431 0.000 1.529 64 V CA -0.363 61.582 62.300 -0.592 0.000 1.048 64 V CB -0.943 30.234 31.823 -1.076 0.000 0.878 64 V HN 0.525 nan 8.190 nan 0.000 0.442 65 K N 1.029 121.282 120.400 -0.246 0.000 2.436 65 K HA 0.510 4.872 4.320 0.070 0.000 0.275 65 K C 1.541 178.001 176.600 -0.234 0.000 0.999 65 K CA 0.775 56.910 56.287 -0.253 0.000 0.980 65 K CB -0.591 31.872 32.500 -0.061 0.000 0.919 65 K HN 1.954 nan 8.250 nan 0.000 0.484 66 G N 0.913 109.556 108.800 -0.262 0.000 2.253 66 G HA2 -0.297 3.705 3.960 0.070 0.000 0.251 66 G HA3 -0.297 3.705 3.960 0.070 0.000 0.251 66 G C 1.357 176.177 174.900 -0.134 0.000 0.998 66 G CA 0.883 45.887 45.100 -0.160 0.000 0.621 66 G HN 0.717 nan 8.290 nan 0.000 0.524 67 R N -1.314 119.095 120.500 -0.151 0.000 2.164 67 R HA 0.371 4.753 4.340 0.070 0.000 0.198 67 R C 0.341 176.743 176.300 0.169 0.000 1.028 67 R CA 0.307 56.394 56.100 -0.022 0.000 1.083 67 R CB 0.267 30.535 30.300 -0.054 0.000 1.026 67 R HN 0.256 nan 8.270 nan 0.000 0.514 68 F N 0.966 120.776 119.950 -0.233 0.000 2.425 68 F HA 0.412 4.979 4.527 0.067 0.000 0.331 68 F C 0.264 175.915 175.800 -0.248 0.000 1.085 68 F CA -1.060 56.824 58.000 -0.194 0.000 1.028 68 F CB 1.789 40.717 39.000 -0.120 0.000 1.177 68 F HN -0.288 nan 8.300 nan 0.000 0.487 69 T N 4.090 118.706 114.554 0.103 0.000 2.881 69 T HA 0.457 4.849 4.350 0.070 0.000 0.291 69 T C -0.545 174.311 174.700 0.260 0.000 0.990 69 T CA -0.391 61.809 62.100 0.166 0.000 0.976 69 T CB 1.417 70.335 68.868 0.082 0.000 0.970 69 T HN 0.495 nan 8.240 nan 0.000 0.438 70 I N 3.668 124.494 120.570 0.427 0.000 2.428 70 I HA 0.705 4.917 4.170 0.070 0.000 0.296 70 I C 0.044 176.324 176.117 0.270 0.000 0.985 70 I CA 0.105 61.606 61.300 0.335 0.000 1.260 70 I CB 0.815 39.024 38.000 0.348 0.000 1.389 70 I HN 0.777 nan 8.210 nan 0.000 0.484 71 S N 6.685 122.563 115.700 0.296 0.000 2.671 71 S HA 0.748 5.260 4.470 0.070 0.000 0.277 71 S C -1.025 173.757 174.600 0.302 0.000 1.165 71 S CA -1.059 57.292 58.200 0.252 0.000 0.822 71 S CB 2.001 65.329 63.200 0.213 0.000 1.150 71 S HN 0.876 nan 8.310 nan 0.000 0.479 72 R N -0.042 120.610 120.500 0.252 0.000 2.698 72 R HA 0.670 5.051 4.340 0.070 0.000 0.275 72 R C -2.195 174.254 176.300 0.249 0.000 1.001 72 R CA -0.678 55.579 56.100 0.262 0.000 0.896 72 R CB 1.664 32.102 30.300 0.229 0.000 1.218 72 R HN 0.592 nan 8.270 nan 0.000 0.462 73 D N 1.819 122.348 120.400 0.215 0.000 2.446 73 D HA 0.143 4.825 4.640 0.070 0.000 0.251 73 D C -0.363 175.981 176.300 0.073 0.000 1.137 73 D CA -0.361 53.734 54.000 0.157 0.000 0.890 73 D CB 1.341 42.267 40.800 0.211 0.000 1.071 73 D HN 0.524 nan 8.370 nan 0.000 0.528 74 D N 2.391 122.876 120.400 0.141 0.000 2.178 74 D HA -0.107 4.575 4.640 0.070 0.000 0.201 74 D C 1.838 178.164 176.300 0.044 0.000 0.980 74 D CA 0.753 54.860 54.000 0.178 0.000 0.842 74 D CB 0.188 41.090 40.800 0.169 0.000 0.948 74 D HN 0.553 nan 8.370 nan 0.000 0.472 75 A N 0.960 123.792 122.820 0.019 0.000 1.972 75 A HA -0.150 4.212 4.320 0.070 0.000 0.219 75 A C 1.782 179.332 177.584 -0.057 0.000 1.169 75 A CA 1.194 53.225 52.037 -0.010 0.000 0.635 75 A CB -0.072 18.929 19.000 0.002 0.000 0.810 75 A HN 0.102 nan 8.150 nan 0.000 0.446 76 K N -1.029 119.315 120.400 -0.093 0.000 2.373 76 K HA 0.111 4.473 4.320 0.070 0.000 0.202 76 K C -0.390 176.014 176.600 -0.327 0.000 1.025 76 K CA -0.051 56.144 56.287 -0.152 0.000 1.115 76 K CB 0.290 32.732 32.500 -0.096 0.000 0.858 76 K HN 0.352 nan 8.250 nan 0.000 0.525 77 N N 1.925 120.320 118.700 -0.508 0.000 2.735 77 N HA -0.132 4.650 4.740 0.070 0.000 0.248 77 N C -0.710 173.989 175.510 -1.351 0.000 1.083 77 N CA 1.652 54.037 53.050 -1.109 0.000 0.703 77 N CB -1.551 36.569 38.487 -0.612 0.000 1.005 77 N HN 0.573 nan 8.380 nan 0.000 0.550 78 T N -2.532 111.414 114.554 -1.014 0.000 2.886 78 T HA 0.628 5.020 4.350 0.070 0.000 0.292 78 T C -0.524 173.844 174.700 -0.554 0.000 1.012 78 T CA -0.990 60.669 62.100 -0.734 0.000 0.982 78 T CB 2.159 70.697 68.868 -0.550 0.000 1.018 78 T HN 0.148 nan 8.240 nan 0.000 0.451 79 L N 4.163 125.184 121.223 -0.336 0.000 2.295 79 L HA 0.699 5.081 4.340 0.070 0.000 0.285 79 L C -1.698 175.107 176.870 -0.108 0.000 1.035 79 L CA -0.610 54.191 54.840 -0.064 0.000 0.806 79 L CB 0.539 42.636 42.059 0.063 0.000 1.214 79 L HN 0.760 nan 8.230 nan 0.000 0.426 80 Y N 4.807 125.325 120.300 0.364 0.000 2.468 80 Y HA 0.657 5.249 4.550 0.070 0.000 0.342 80 Y C -0.659 175.412 175.900 0.285 0.000 1.021 80 Y CA -0.849 57.428 58.100 0.295 0.000 1.079 80 Y CB 1.853 40.383 38.460 0.117 0.000 1.226 80 Y HN 0.497 nan 8.280 nan 0.000 0.460 81 L N 3.052 124.309 121.223 0.057 0.000 2.388 81 L HA 0.466 4.848 4.340 0.070 0.000 0.267 81 L C -0.998 175.669 176.870 -0.338 0.000 0.995 81 L CA -0.684 53.932 54.840 -0.373 0.000 0.864 81 L CB 1.223 42.497 42.059 -1.308 0.000 1.216 81 L HN 0.636 nan 8.230 nan 0.000 0.430 82 Q N 4.810 124.501 119.800 -0.182 0.000 2.294 82 Q HA 0.557 4.939 4.340 0.070 0.000 0.257 82 Q C -1.309 174.526 176.000 -0.276 0.000 0.955 82 Q CA 0.475 56.164 55.803 -0.189 0.000 0.936 82 Q CB 0.953 29.639 28.738 -0.088 0.000 1.188 82 Q HN 0.669 nan 8.270 nan 0.000 0.420 83 M N 2.936 122.321 119.600 -0.357 0.000 2.181 83 M HA 0.442 4.964 4.480 0.070 0.000 0.323 83 M C -0.705 175.521 176.300 -0.124 0.000 1.004 83 M CA -0.613 54.454 55.300 -0.389 0.000 0.941 83 M CB 1.991 34.153 32.600 -0.730 0.000 1.579 83 M HN 0.788 nan 8.290 nan 0.000 0.427 84 S N 0.831 116.549 115.700 0.030 0.000 2.671 84 S HA 0.670 5.181 4.470 0.070 0.000 0.299 84 S C 0.058 174.698 174.600 0.067 0.000 1.116 84 S CA -0.618 57.594 58.200 0.021 0.000 0.912 84 S CB 1.781 64.980 63.200 -0.001 0.000 1.130 84 S HN 0.742 nan 8.310 nan 0.000 0.501 85 S N 0.053 115.771 115.700 0.031 0.000 3.631 85 S HA -0.130 4.382 4.470 0.070 0.000 0.366 85 S C 0.181 174.813 174.600 0.053 0.000 0.993 85 S CA 0.364 58.581 58.200 0.029 0.000 1.167 85 S CB -2.101 61.107 63.200 0.014 0.000 0.909 85 S HN 0.668 nan 8.310 nan 0.000 0.478 86 L N 1.127 122.385 121.223 0.058 0.000 2.485 86 L HA 0.115 4.497 4.340 0.070 0.000 0.275 86 L C 0.906 177.813 176.870 0.061 0.000 1.207 86 L CA 0.492 55.381 54.840 0.083 0.000 0.855 86 L CB 0.232 42.321 42.059 0.049 0.000 1.114 86 L HN 0.356 nan 8.230 nan 0.000 0.485 87 Q N 0.482 120.326 119.800 0.074 0.000 2.458 87 Q HA 0.235 4.617 4.340 0.070 0.000 0.282 87 Q C 0.730 176.770 176.000 0.067 0.000 1.106 87 Q CA -0.303 55.530 55.803 0.051 0.000 0.814 87 Q CB 1.839 30.598 28.738 0.035 0.000 1.425 87 Q HN 0.699 nan 8.270 nan 0.000 0.437 88 S N -0.208 115.520 115.700 0.047 0.000 2.447 88 S HA -0.154 4.358 4.470 0.070 0.000 0.233 88 S C 1.107 175.751 174.600 0.074 0.000 1.006 88 S CA 1.363 59.597 58.200 0.056 0.000 0.957 88 S CB -0.072 63.143 63.200 0.026 0.000 0.773 88 S HN 0.668 nan 8.310 nan 0.000 0.507 89 E N 1.595 121.834 120.200 0.065 0.000 2.409 89 E HA -0.154 4.238 4.350 0.070 0.000 0.198 89 E C 0.391 177.061 176.600 0.117 0.000 1.024 89 E CA 0.954 57.397 56.400 0.072 0.000 0.861 89 E CB -0.509 29.219 29.700 0.046 0.000 0.788 89 E HN 0.553 nan 8.360 nan 0.000 0.521 90 D N 1.793 122.291 120.400 0.163 0.000 2.349 90 D HA -0.058 4.623 4.640 0.070 0.000 0.224 90 D C 0.635 177.113 176.300 0.297 0.000 1.029 90 D CA 0.657 54.826 54.000 0.282 0.000 0.879 90 D CB -0.054 40.940 40.800 0.324 0.000 0.906 90 D HN 0.200 nan 8.370 nan 0.000 0.528 91 T N 0.011 114.688 114.554 0.205 0.000 2.784 91 T HA 0.407 4.799 4.350 0.070 0.000 0.291 91 T C -0.168 174.649 174.700 0.195 0.000 0.942 91 T CA -0.223 62.002 62.100 0.207 0.000 1.161 91 T CB 0.264 69.238 68.868 0.178 0.000 0.885 91 T HN 0.126 nan 8.240 nan 0.000 0.534 92 A N 4.946 127.910 122.820 0.240 0.000 2.515 92 A HA 0.611 4.973 4.320 0.070 0.000 0.292 92 A C -0.899 176.774 177.584 0.149 0.000 1.065 92 A CA -0.978 51.126 52.037 0.111 0.000 0.641 92 A CB 1.043 19.975 19.000 -0.112 0.000 1.306 92 A HN 0.819 nan 8.150 nan 0.000 0.441 93 M N 1.253 120.889 119.600 0.059 0.000 2.144 93 M HA 0.490 5.011 4.480 0.070 0.000 0.356 93 M C -1.647 174.590 176.300 -0.105 0.000 1.217 93 M CA -0.047 55.271 55.300 0.030 0.000 1.087 93 M CB 0.579 33.191 32.600 0.020 0.000 1.609 93 M HN 0.624 nan 8.290 nan 0.000 0.467 94 Y N 3.327 123.565 120.300 -0.104 0.000 2.342 94 Y HA 0.450 5.043 4.550 0.072 0.000 0.334 94 Y C -1.094 174.801 175.900 -0.008 0.000 1.067 94 Y CA -0.363 57.782 58.100 0.076 0.000 1.128 94 Y CB 0.913 39.422 38.460 0.082 0.000 1.200 94 Y HN 0.451 nan 8.280 nan 0.000 0.464 95 Y N 1.345 121.986 120.300 0.570 0.000 2.442 95 Y HA 0.517 5.086 4.550 0.031 0.000 0.344 95 Y C -0.156 175.866 175.900 0.203 0.000 0.976 95 Y CA -1.422 56.931 58.100 0.422 0.000 1.040 95 Y CB 1.446 40.180 38.460 0.455 0.000 1.228 95 Y HN 0.735 nan 8.280 nan 0.000 0.451 96 c N 0.262 118.832 118.600 -0.050 0.000 2.364 96 c HA 0.988 5.600 4.570 0.070 0.000 0.356 96 c C -0.132 173.767 174.090 -0.319 0.000 1.201 96 c CA -0.478 55.535 56.329 -0.526 0.000 2.227 96 c CB 0.480 42.413 42.510 -0.961 0.000 2.387 96 c HN 0.889 nan 8.230 nan 0.000 0.546 97 T N 0.806 115.088 114.554 -0.452 0.000 2.900 97 T HA 0.696 5.087 4.350 0.070 0.000 0.303 97 T C -0.738 173.781 174.700 -0.302 0.000 1.142 97 T CA -0.812 60.923 62.100 -0.609 0.000 1.007 97 T CB 1.279 69.474 68.868 -1.121 0.000 1.156 97 T HN 1.047 nan 8.240 nan 0.000 0.490 98 R N 0.370 120.734 120.500 -0.227 0.000 2.474 98 R HA 0.491 4.873 4.340 0.070 0.000 0.295 98 R C -0.850 175.436 176.300 -0.023 0.000 0.980 98 R CA -0.880 55.175 56.100 -0.074 0.000 0.934 98 R CB 0.720 30.930 30.300 -0.150 0.000 1.101 98 R HN 0.742 nan 8.270 nan 0.000 0.469 99 H N 3.056 122.082 119.070 -0.072 0.000 2.911 99 H HA 0.074 4.673 4.556 0.070 0.000 0.273 99 H C -1.106 174.198 175.328 -0.040 0.000 1.157 99 H CA -0.373 55.664 56.048 -0.018 0.000 1.402 99 H CB 0.518 30.311 29.762 0.052 0.000 1.463 99 H HN 0.425 nan 8.280 nan 0.000 0.475 100 F N 4.661 124.517 119.950 -0.156 0.000 2.384 100 F HA 0.115 4.684 4.527 0.070 0.000 0.359 100 F C -0.512 175.269 175.800 -0.030 0.000 1.143 100 F CA -0.858 56.963 58.000 -0.298 0.000 1.216 100 F CB -0.639 38.168 39.000 -0.322 0.000 1.512 100 F HN 0.485 nan 8.300 nan 0.000 0.573 101 Y N 3.509 123.717 120.300 -0.155 0.000 3.018 101 Y HA -0.156 4.436 4.550 0.070 0.000 0.181 101 Y C 1.091 176.966 175.900 -0.041 0.000 1.542 101 Y CA 0.365 58.383 58.100 -0.137 0.000 0.975 101 Y CB -1.660 36.633 38.460 -0.278 0.000 1.379 101 Y HN 0.889 nan 8.280 nan 0.000 0.423 102 A N -2.249 120.631 122.820 0.100 0.000 3.132 102 A HA -0.199 4.163 4.320 0.070 0.000 0.266 102 A C 0.147 177.753 177.584 0.036 0.000 1.216 102 A CA 1.055 53.136 52.037 0.075 0.000 0.985 102 A CB -1.752 17.283 19.000 0.058 0.000 1.102 102 A HN 0.828 nan 8.150 nan 0.000 0.833 103 V N 0.669 120.617 119.914 0.057 0.000 2.417 103 V HA 0.447 4.609 4.120 0.070 0.000 0.291 103 V C 0.556 176.651 176.094 0.001 0.000 1.024 103 V CA -0.319 62.010 62.300 0.047 0.000 0.861 103 V CB 1.659 33.544 31.823 0.102 0.000 0.985 103 V HN 0.386 nan 8.190 nan 0.000 0.436 104 L N 5.466 126.663 121.223 -0.044 0.000 2.387 104 L HA 0.209 4.591 4.340 0.070 0.000 0.267 104 L C 1.213 178.134 176.870 0.086 0.000 1.197 104 L CA -0.262 54.520 54.840 -0.097 0.000 1.070 104 L CB -0.026 42.013 42.059 -0.033 0.000 1.349 104 L HN 0.828 nan 8.230 nan 0.000 0.422 105 D N 1.059 121.456 120.400 -0.005 0.000 2.214 105 D HA -0.132 4.550 4.640 0.070 0.000 0.217 105 D C 0.331 176.544 176.300 -0.144 0.000 0.973 105 D CA 0.872 54.829 54.000 -0.072 0.000 0.880 105 D CB -0.052 40.666 40.800 -0.135 0.000 1.031 105 D HN 0.162 nan 8.370 nan 0.000 0.468 106 Y N -0.882 119.397 120.300 -0.035 0.000 2.323 106 Y HA 0.417 5.008 4.550 0.068 0.000 0.331 106 Y C -0.494 175.442 175.900 0.059 0.000 1.092 106 Y CA -0.817 57.300 58.100 0.029 0.000 1.150 106 Y CB 1.230 39.618 38.460 -0.119 0.000 1.200 106 Y HN -0.092 nan 8.280 nan 0.000 0.472 107 W N 0.995 122.343 121.300 0.082 0.000 2.819 107 W HA 0.632 5.340 4.660 0.079 0.000 0.337 107 W C 0.249 176.852 176.519 0.140 0.000 1.077 107 W CA -1.240 56.150 57.345 0.075 0.000 1.226 107 W CB 1.440 30.892 29.460 -0.013 0.000 1.419 107 W HN 0.684 nan 8.180 nan 0.000 0.502 108 G N 0.313 109.337 108.800 0.373 0.000 2.653 108 G HA2 0.422 4.424 3.960 0.070 0.000 0.265 108 G HA3 0.422 4.424 3.960 0.070 0.000 0.265 108 G C 0.962 176.105 174.900 0.405 0.000 1.237 108 G CA 0.000 45.281 45.100 0.300 0.000 0.946 108 G HN 0.708 nan 8.290 nan 0.000 0.522 109 R N -1.005 119.668 120.500 0.290 0.000 2.189 109 R HA 0.438 4.820 4.340 0.070 0.000 0.218 109 R C 1.618 178.065 176.300 0.244 0.000 1.074 109 R CA 1.688 57.947 56.100 0.265 0.000 0.991 109 R CB -1.200 29.191 30.300 0.152 0.000 0.883 109 R HN 2.700 nan 8.270 nan 0.000 0.457 110 G N -2.391 106.470 108.800 0.101 0.000 2.690 110 G HA2 0.101 4.102 3.960 0.070 0.000 0.686 110 G HA3 0.101 4.102 3.960 0.070 0.000 0.686 110 G C -0.179 174.642 174.900 -0.131 0.000 1.277 110 G CA 0.011 44.910 45.100 -0.335 0.000 0.799 110 G HN 0.999 nan 8.290 nan 0.000 0.613 111 T N 0.275 114.773 114.554 -0.093 0.000 2.881 111 T HA 0.691 5.083 4.350 0.070 0.000 0.290 111 T C 0.312 175.034 174.700 0.037 0.000 1.000 111 T CA 0.428 62.532 62.100 0.008 0.000 0.978 111 T CB 1.267 70.166 68.868 0.052 0.000 0.997 111 T HN 1.016 nan 8.240 nan 0.000 0.443 112 T N 5.115 119.690 114.554 0.035 0.000 2.794 112 T HA 0.462 4.854 4.350 0.070 0.000 0.296 112 T C -0.414 174.332 174.700 0.077 0.000 0.949 112 T CA -0.300 61.842 62.100 0.071 0.000 1.101 112 T CB 0.367 69.264 68.868 0.048 0.000 0.905 112 T HN 0.460 nan 8.240 nan 0.000 0.516 113 L N 4.344 125.653 121.223 0.143 0.000 2.305 113 L HA 0.552 4.934 4.340 0.070 0.000 0.284 113 L C -0.363 176.594 176.870 0.145 0.000 1.013 113 L CA 0.002 54.902 54.840 0.099 0.000 0.819 113 L CB 1.634 43.711 42.059 0.030 0.000 1.227 113 L HN 0.553 nan 8.230 nan 0.000 0.417 114 T N 4.807 119.434 114.554 0.122 0.000 2.833 114 T HA 0.463 4.855 4.350 0.070 0.000 0.297 114 T C -0.712 174.083 174.700 0.159 0.000 1.015 114 T CA -0.351 61.851 62.100 0.170 0.000 0.963 114 T CB 1.152 70.143 68.868 0.204 0.000 0.955 114 T HN 0.292 nan 8.240 nan 0.000 0.449 115 V N 3.471 123.472 119.914 0.146 0.000 2.318 115 V HA 0.724 4.886 4.120 0.070 0.000 0.271 115 V C 0.188 176.341 176.094 0.098 0.000 1.030 115 V CA -0.330 62.035 62.300 0.109 0.000 0.844 115 V CB 0.799 32.677 31.823 0.092 0.000 1.015 115 V HN 0.886 nan 8.190 nan 0.000 0.460 116 S N 2.845 118.594 115.700 0.082 0.000 2.537 116 S HA 0.402 4.914 4.470 0.070 0.000 0.271 116 S C 0.561 175.125 174.600 -0.061 0.000 1.148 116 S CA -0.301 57.892 58.200 -0.010 0.000 0.868 116 S CB 2.366 65.533 63.200 -0.055 0.000 1.115 116 S HN 0.511 nan 8.310 nan 0.000 0.461 117 S N 1.693 117.318 115.700 -0.125 0.000 2.524 117 S HA 0.355 4.866 4.470 0.070 0.000 0.216 117 S C 0.951 175.431 174.600 -0.201 0.000 0.987 117 S CA 0.346 58.477 58.200 -0.114 0.000 0.909 117 S CB -0.166 62.977 63.200 -0.095 0.000 0.781 117 S HN 0.990 nan 8.310 nan 0.000 0.521 118 A N 2.068 124.633 122.820 -0.425 0.000 2.547 118 A HA 0.461 4.823 4.320 0.070 0.000 0.233 118 A C 0.579 177.976 177.584 -0.311 0.000 1.067 118 A CA 0.303 52.000 52.037 -0.567 0.000 0.763 118 A CB -0.110 18.141 19.000 -1.248 0.000 1.007 118 A HN 0.463 nan 8.150 nan 0.000 0.506 119 K N 0.772 121.109 120.400 -0.105 0.000 2.132 119 K HA 0.631 4.993 4.320 0.070 0.000 0.241 119 K C 0.260 177.031 176.600 0.284 0.000 1.000 119 K CA 0.033 56.373 56.287 0.087 0.000 0.911 119 K CB 0.087 32.620 32.500 0.055 0.000 1.093 119 K HN 0.847 nan 8.250 nan 0.000 0.460 120 T N 1.858 116.601 114.554 0.314 0.000 2.853 120 T HA 0.337 4.729 4.350 0.070 0.000 0.298 120 T C 0.221 175.090 174.700 0.282 0.000 0.978 120 T CA 0.695 63.008 62.100 0.355 0.000 1.152 120 T CB 0.067 69.065 68.868 0.218 0.000 0.914 120 T HN 0.722 nan 8.240 nan 0.000 0.539 121 T N 4.600 119.356 114.554 0.337 0.000 2.991 121 T HA 0.511 4.903 4.350 0.070 0.000 0.303 121 T C -2.994 171.799 174.700 0.156 0.000 1.015 121 T CA -2.227 60.004 62.100 0.218 0.000 1.007 121 T CB 1.586 70.553 68.868 0.165 0.000 1.034 121 T HN 0.178 nan 8.240 nan 0.000 0.446 122 P HA 0.357 nan 4.420 nan 0.000 0.272 122 P C -2.700 174.572 177.300 -0.047 0.000 1.230 122 P CA -1.394 61.698 63.100 -0.014 0.000 0.788 122 P CB -0.266 31.463 31.700 0.049 0.000 0.949 123 P HA 0.199 nan 4.420 nan 0.000 0.281 123 P C -0.730 176.542 177.300 -0.046 0.000 1.264 123 P CA -0.326 62.769 63.100 -0.008 0.000 0.824 123 P CB 0.783 32.433 31.700 -0.083 0.000 1.092 124 S N -0.207 115.471 115.700 -0.035 0.000 2.565 124 S HA 0.498 5.010 4.470 0.070 0.000 0.290 124 S C -0.175 174.223 174.600 -0.337 0.000 1.150 124 S CA -0.669 57.408 58.200 -0.204 0.000 1.058 124 S CB 1.088 64.174 63.200 -0.190 0.000 1.032 124 S HN 0.225 nan 8.310 nan 0.000 0.510 125 V N 3.122 122.732 119.914 -0.507 0.000 2.409 125 V HA 0.469 4.631 4.120 0.070 0.000 0.291 125 V C -1.511 174.262 176.094 -0.534 0.000 1.020 125 V CA -0.611 61.467 62.300 -0.370 0.000 0.848 125 V CB 0.606 32.295 31.823 -0.224 0.000 0.990 125 V HN 0.832 nan 8.190 nan 0.000 0.430 126 Y N 5.611 125.923 120.300 0.019 0.000 2.446 126 Y HA 0.604 5.195 4.550 0.068 0.000 0.345 126 Y C -2.312 173.612 175.900 0.040 0.000 0.984 126 Y CA -2.891 55.227 58.100 0.030 0.000 1.058 126 Y CB 2.417 40.898 38.460 0.035 0.000 1.220 126 Y HN 0.408 nan 8.280 nan 0.000 0.455 127 P HA 0.276 nan 4.420 nan 0.000 0.285 127 P C -1.070 176.319 177.300 0.147 0.000 1.259 127 P CA -0.209 62.982 63.100 0.152 0.000 0.794 127 P CB 1.383 33.167 31.700 0.139 0.000 0.940 128 L N 2.630 123.932 121.223 0.132 0.000 2.301 128 L HA 0.612 4.994 4.340 0.070 0.000 0.278 128 L C 0.536 177.432 176.870 0.042 0.000 1.022 128 L CA -0.649 54.246 54.840 0.091 0.000 0.854 128 L CB 1.205 43.320 42.059 0.094 0.000 1.226 128 L HN 0.378 nan 8.230 nan 0.000 0.429 129 A N 4.031 126.880 122.820 0.048 0.000 2.311 129 A HA 0.796 5.158 4.320 0.070 0.000 0.334 129 A C -1.652 175.951 177.584 0.031 0.000 1.139 129 A CA -1.265 50.787 52.037 0.024 0.000 0.830 129 A CB 0.760 19.853 19.000 0.154 0.000 1.234 129 A HN 0.566 nan 8.150 nan 0.000 0.483 130 P HA 0.041 nan 4.420 nan 0.000 0.217 130 P C 1.296 178.643 177.300 0.079 0.000 1.150 130 P CA 1.796 64.923 63.100 0.045 0.000 0.832 130 P CB 0.025 31.760 31.700 0.060 0.000 0.787 131 G N -0.136 108.738 108.800 0.124 0.000 2.846 131 G HA2 -0.362 3.640 3.960 0.070 0.000 0.317 131 G HA3 -0.362 3.640 3.960 0.070 0.000 0.317 131 G C 0.528 175.476 174.900 0.081 0.000 1.210 131 G CA 0.553 45.712 45.100 0.099 0.000 0.972 131 G HN 0.645 nan 8.290 nan 0.000 0.567 132 S N 2.256 117.990 115.700 0.056 0.000 3.448 132 S HA 0.290 4.801 4.470 0.070 0.000 0.408 132 S C 1.815 176.447 174.600 0.054 0.000 1.128 132 S CA 0.885 59.112 58.200 0.046 0.000 1.339 132 S CB 0.087 63.306 63.200 0.032 0.000 0.915 132 S HN 2.029 nan 8.310 nan 0.000 0.546 133 A N 4.999 127.852 122.820 0.054 0.000 2.131 133 A HA 0.169 4.531 4.320 0.070 0.000 0.220 133 A C 1.660 179.272 177.584 0.047 0.000 1.158 133 A CA 1.196 53.268 52.037 0.057 0.000 0.665 133 A CB -0.782 18.245 19.000 0.045 0.000 0.795 133 A HN 1.464 nan 8.150 nan 0.000 0.460 134 A N 1.158 124.000 122.820 0.036 0.000 3.030 134 A HA 0.419 4.781 4.320 0.070 0.000 0.273 134 A C 0.711 178.313 177.584 0.030 0.000 1.841 134 A CA -0.116 51.938 52.037 0.029 0.000 1.479 134 A CB -0.876 18.137 19.000 0.021 0.000 1.048 134 A HN 0.692 nan 8.150 nan 0.000 0.612 135 Q N 0.548 120.371 119.800 0.038 0.000 3.055 135 Q HA 0.234 4.616 4.340 0.070 0.000 0.190 135 Q C 1.041 177.057 176.000 0.027 0.000 1.173 135 Q CA 1.021 56.848 55.803 0.039 0.000 1.266 135 Q CB -0.668 28.101 28.738 0.053 0.000 1.338 135 Q HN 0.466 nan 8.270 nan 0.000 0.707 136 T N -3.132 111.437 114.554 0.025 0.000 3.053 136 T HA 0.179 4.571 4.350 0.070 0.000 0.236 136 T C 0.589 175.300 174.700 0.019 0.000 0.996 136 T CA 0.552 62.662 62.100 0.017 0.000 1.185 136 T CB -0.267 68.608 68.868 0.012 0.000 0.892 136 T HN 0.707 nan 8.240 nan 0.000 0.432 137 N N 0.860 119.573 118.700 0.022 0.000 2.687 137 N HA 0.049 4.831 4.740 0.070 0.000 0.181 137 N C 1.017 176.543 175.510 0.027 0.000 1.782 137 N CA 0.382 53.444 53.050 0.021 0.000 1.256 137 N CB 0.113 38.609 38.487 0.015 0.000 2.068 137 N HN 0.325 nan 8.380 nan 0.000 0.467 138 S N -0.501 115.214 115.700 0.024 0.000 2.556 138 S HA 0.347 4.859 4.470 0.070 0.000 0.216 138 S C 0.379 174.996 174.600 0.028 0.000 0.970 138 S CA -0.189 58.027 58.200 0.027 0.000 0.912 138 S CB -0.067 63.145 63.200 0.019 0.000 0.790 138 S HN 0.295 nan 8.310 nan 0.000 0.504 139 M N 2.080 121.693 119.600 0.022 0.000 2.456 139 M HA 0.577 5.099 4.480 0.070 0.000 0.324 139 M C -0.940 175.368 176.300 0.014 0.000 1.124 139 M CA -0.743 54.564 55.300 0.013 0.000 0.959 139 M CB 1.766 34.365 32.600 -0.002 0.000 1.692 139 M HN 0.054 nan 8.290 nan 0.000 0.444 140 V N 2.228 122.144 119.914 0.003 0.000 2.680 140 V HA 0.758 4.920 4.120 0.070 0.000 0.309 140 V C -0.686 175.345 176.094 -0.106 0.000 1.052 140 V CA -0.238 62.051 62.300 -0.018 0.000 0.908 140 V CB 2.183 34.034 31.823 0.047 0.000 1.001 140 V HN 0.995 nan 8.190 nan 0.000 0.431 141 T N 6.929 121.411 114.554 -0.120 0.000 2.779 141 T HA 0.700 5.092 4.350 0.070 0.000 0.280 141 T C -1.096 173.476 174.700 -0.214 0.000 0.987 141 T CA -0.506 61.500 62.100 -0.157 0.000 0.966 141 T CB 1.027 69.847 68.868 -0.079 0.000 0.933 141 T HN 0.481 nan 8.240 nan 0.000 0.442 142 L N 3.309 124.353 121.223 -0.299 0.000 2.286 142 L HA 1.026 5.408 4.340 0.070 0.000 0.265 142 L C 0.821 177.619 176.870 -0.120 0.000 1.012 142 L CA -0.411 54.253 54.840 -0.294 0.000 0.818 142 L CB 1.670 43.447 42.059 -0.471 0.000 1.337 142 L HN 1.073 nan 8.230 nan 0.000 0.438 143 G N -1.049 107.814 108.800 0.105 0.000 2.600 143 G HA2 0.549 4.551 3.960 0.070 0.000 0.293 143 G HA3 0.549 4.551 3.960 0.070 0.000 0.293 143 G C -2.160 172.988 174.900 0.413 0.000 1.408 143 G CA -0.332 44.967 45.100 0.332 0.000 0.782 143 G HN 0.590 nan 8.290 nan 0.000 0.482 144 c N -0.274 118.547 118.600 0.369 0.000 2.482 144 c HA 0.695 5.306 4.570 0.070 0.000 0.317 144 c C -0.560 173.635 174.090 0.174 0.000 1.197 144 c CA -0.574 55.861 56.329 0.178 0.000 1.432 144 c CB 0.692 43.179 42.510 -0.038 0.000 2.062 144 c HN 0.799 nan 8.230 nan 0.000 0.471 145 L N 5.103 126.424 121.223 0.164 0.000 2.280 145 L HA 0.726 5.108 4.340 0.070 0.000 0.287 145 L C -0.711 176.266 176.870 0.179 0.000 1.023 145 L CA 0.181 55.133 54.840 0.187 0.000 0.819 145 L CB 1.147 43.328 42.059 0.204 0.000 1.212 145 L HN 0.488 nan 8.230 nan 0.000 0.420 146 V N 5.822 125.833 119.914 0.162 0.000 2.277 146 V HA 0.449 4.611 4.120 0.070 0.000 0.269 146 V C 0.053 176.300 176.094 0.254 0.000 1.036 146 V CA -0.579 61.803 62.300 0.137 0.000 0.821 146 V CB 0.632 32.495 31.823 0.066 0.000 1.052 146 V HN 0.780 nan 8.190 nan 0.000 0.462 147 K N 3.041 123.584 120.400 0.239 0.000 2.259 147 K HA 0.657 5.019 4.320 0.070 0.000 0.249 147 K C 0.676 177.409 176.600 0.221 0.000 0.942 147 K CA 0.051 56.486 56.287 0.247 0.000 0.816 147 K CB 1.799 34.465 32.500 0.277 0.000 1.155 147 K HN 0.864 nan 8.250 nan 0.000 0.428 148 G N 3.226 112.116 108.800 0.151 0.000 2.324 148 G HA2 -0.271 3.731 3.960 0.070 0.000 0.292 148 G HA3 -0.271 3.731 3.960 0.070 0.000 0.292 148 G C -0.742 174.234 174.900 0.128 0.000 1.079 148 G CA 0.965 46.119 45.100 0.090 0.000 1.026 148 G HN 0.639 nan 8.290 nan 0.000 0.506 149 Y N -1.976 118.372 120.300 0.081 0.000 2.602 149 Y HA 0.897 5.484 4.550 0.062 0.000 0.330 149 Y C -0.381 175.694 175.900 0.292 0.000 1.114 149 Y CA -2.931 55.179 58.100 0.017 0.000 1.182 149 Y CB 1.550 39.824 38.460 -0.309 0.000 1.305 149 Y HN 0.618 nan 8.280 nan 0.000 0.502 150 F N 2.611 122.735 119.950 0.290 0.000 2.660 150 F HA 0.556 5.125 4.527 0.070 0.000 0.320 150 F C -3.218 172.843 175.800 0.435 0.000 1.099 150 F CA -1.802 56.402 58.000 0.341 0.000 1.061 150 F CB 2.007 41.117 39.000 0.182 0.000 1.300 150 F HN 0.473 nan 8.300 nan 0.000 0.479 151 P HA 0.303 nan 4.420 nan 0.000 0.314 151 P C -1.014 176.213 177.300 -0.122 0.000 1.306 151 P CA -0.259 62.264 63.100 -0.963 0.000 0.782 151 P CB 1.406 32.432 31.700 -1.124 0.000 1.337 152 E N 0.054 120.100 120.200 -0.257 0.000 2.371 152 E HA 0.270 4.662 4.350 0.070 0.000 0.257 152 E C -1.650 174.892 176.600 -0.098 0.000 1.134 152 E CA -0.917 55.423 56.400 -0.101 0.000 0.919 152 E CB -0.180 29.331 29.700 -0.315 0.000 1.025 152 E HN 0.463 nan 8.360 nan 0.000 0.438 153 P HA 0.374 nan 4.420 nan 0.000 0.317 153 P C -0.926 176.362 177.300 -0.019 0.000 1.301 153 P CA -0.546 62.545 63.100 -0.015 0.000 0.799 153 P CB 0.951 32.621 31.700 -0.048 0.000 1.344 154 V N -3.784 116.068 119.914 -0.103 0.000 2.962 154 V HA 0.839 5.001 4.120 0.070 0.000 0.313 154 V C -0.371 175.653 176.094 -0.117 0.000 1.099 154 V CA -0.694 61.491 62.300 -0.191 0.000 0.971 154 V CB 1.114 32.657 31.823 -0.466 0.000 1.028 154 V HN 0.826 nan 8.190 nan 0.000 0.430 155 T N 0.006 114.494 114.554 -0.110 0.000 2.863 155 T HA 0.823 5.215 4.350 0.070 0.000 0.285 155 T C -0.714 173.924 174.700 -0.104 0.000 1.009 155 T CA -0.727 61.324 62.100 -0.082 0.000 0.989 155 T CB 1.633 70.461 68.868 -0.067 0.000 1.004 155 T HN 0.895 nan 8.240 nan 0.000 0.455 156 V N 3.277 123.137 119.914 -0.089 0.000 2.495 156 V HA 0.772 4.934 4.120 0.070 0.000 0.298 156 V C 0.455 176.475 176.094 -0.124 0.000 1.031 156 V CA -0.663 61.554 62.300 -0.138 0.000 0.871 156 V CB 1.588 33.350 31.823 -0.101 0.000 0.988 156 V HN 1.298 nan 8.190 nan 0.000 0.432 157 T N 0.069 114.501 114.554 -0.203 0.000 2.916 157 T HA 0.729 5.121 4.350 0.070 0.000 0.292 157 T C -1.424 173.129 174.700 -0.246 0.000 1.064 157 T CA -0.742 61.300 62.100 -0.097 0.000 1.011 157 T CB 1.851 70.696 68.868 -0.039 0.000 1.152 157 T HN 0.437 nan 8.240 nan 0.000 0.510 158 W N 0.823 122.107 121.300 -0.027 0.000 2.587 158 W HA 0.543 5.242 4.660 0.065 0.000 0.324 158 W C -0.065 176.446 176.519 -0.014 0.000 1.040 158 W CA -0.447 56.885 57.345 -0.022 0.000 1.222 158 W CB 0.814 30.256 29.460 -0.030 0.000 1.381 158 W HN 0.777 nan 8.180 nan 0.000 0.483 159 N N 2.025 120.831 118.700 0.178 0.000 2.699 159 N HA -0.238 4.544 4.740 0.070 0.000 0.256 159 N C 0.095 175.643 175.510 0.063 0.000 0.993 159 N CA 1.656 54.773 53.050 0.111 0.000 0.759 159 N CB -1.645 36.921 38.487 0.131 0.000 0.906 159 N HN 0.564 nan 8.380 nan 0.000 0.541 160 S N -2.928 112.786 115.700 0.023 0.000 3.559 160 S HA -0.119 4.393 4.470 0.070 0.000 0.369 160 S C 1.449 176.061 174.600 0.021 0.000 0.987 160 S CA 1.713 59.916 58.200 0.004 0.000 1.187 160 S CB -1.755 61.445 63.200 0.000 0.000 0.914 160 S HN 1.713 nan 8.310 nan 0.000 0.480 161 G N -0.618 108.207 108.800 0.041 0.000 2.199 161 G HA2 -0.359 3.643 3.960 0.070 0.000 0.254 161 G HA3 -0.359 3.643 3.960 0.070 0.000 0.254 161 G C 0.954 175.882 174.900 0.047 0.000 0.982 161 G CA 0.698 45.823 45.100 0.042 0.000 0.632 161 G HN 0.873 nan 8.290 nan 0.000 0.529 162 S N -0.952 114.781 115.700 0.055 0.000 2.402 162 S HA 0.152 4.663 4.470 0.070 0.000 0.229 162 S C 0.823 175.452 174.600 0.049 0.000 1.021 162 S CA 0.990 59.219 58.200 0.047 0.000 0.974 162 S CB -0.024 63.208 63.200 0.053 0.000 0.800 162 S HN 0.447 nan 8.310 nan 0.000 0.484 163 L N 2.096 123.366 121.223 0.078 0.000 2.264 163 L HA 0.408 4.790 4.340 0.070 0.000 0.287 163 L C 0.662 177.561 176.870 0.048 0.000 1.039 163 L CA -0.041 54.834 54.840 0.059 0.000 0.829 163 L CB 0.888 43.013 42.059 0.110 0.000 1.211 163 L HN 0.103 nan 8.230 nan 0.000 0.427 164 S N 0.072 115.771 115.700 -0.002 0.000 2.679 164 S HA 0.173 4.685 4.470 0.070 0.000 0.258 164 S C 0.407 174.965 174.600 -0.071 0.000 1.068 164 S CA 0.136 58.327 58.200 -0.016 0.000 1.115 164 S CB 0.046 63.243 63.200 -0.004 0.000 1.078 164 S HN 0.539 nan 8.310 nan 0.000 0.603 165 S N 1.024 116.675 115.700 -0.082 0.000 2.537 165 S HA 0.651 5.163 4.470 0.070 0.000 0.275 165 S C 1.093 175.595 174.600 -0.165 0.000 1.272 165 S CA 0.067 58.203 58.200 -0.106 0.000 1.050 165 S CB 0.667 63.822 63.200 -0.075 0.000 0.961 165 S HN 1.580 nan 8.310 nan 0.000 0.496 166 G N 0.950 109.620 108.800 -0.216 0.000 2.137 166 G HA2 -0.203 3.799 3.960 0.070 0.000 0.237 166 G HA3 -0.203 3.799 3.960 0.070 0.000 0.237 166 G C -0.113 174.519 174.900 -0.447 0.000 1.002 166 G CA -0.048 44.878 45.100 -0.289 0.000 0.702 166 G HN 1.005 nan 8.290 nan 0.000 0.515 167 V N 0.723 120.368 119.914 -0.448 0.000 2.509 167 V HA 0.634 4.796 4.120 0.070 0.000 0.284 167 V C 0.199 175.963 176.094 -0.550 0.000 1.047 167 V CA -0.500 61.552 62.300 -0.414 0.000 0.952 167 V CB 1.404 33.112 31.823 -0.191 0.000 0.988 167 V HN 0.424 nan 8.190 nan 0.000 0.469 168 H N 1.252 120.215 119.070 -0.178 0.000 2.609 168 H HA 0.559 5.154 4.556 0.066 0.000 0.344 168 H C -0.413 174.669 175.328 -0.410 0.000 1.040 168 H CA -0.398 55.436 56.048 -0.356 0.000 1.216 168 H CB 1.672 31.095 29.762 -0.566 0.000 1.529 168 H HN 0.577 nan 8.280 nan 0.000 0.519 169 T N 4.389 118.782 114.554 -0.268 0.000 2.809 169 T HA 0.301 4.692 4.350 0.070 0.000 0.296 169 T C -0.358 174.226 174.700 -0.193 0.000 1.015 169 T CA -0.661 61.374 62.100 -0.110 0.000 0.954 169 T CB 0.019 68.897 68.868 0.015 0.000 0.950 169 T HN 0.249 nan 8.240 nan 0.000 0.450 170 F N 4.161 124.186 119.950 0.125 0.000 2.382 170 F HA 0.401 4.967 4.527 0.064 0.000 0.331 170 F C -1.436 174.423 175.800 0.098 0.000 1.121 170 F CA -2.240 55.821 58.000 0.101 0.000 1.183 170 F CB 0.155 39.210 39.000 0.092 0.000 1.207 170 F HN 0.325 nan 8.300 nan 0.000 0.555 171 P HA 0.163 nan 4.420 nan 0.000 0.269 171 P C -0.806 176.621 177.300 0.212 0.000 1.215 171 P CA -0.415 62.797 63.100 0.188 0.000 0.780 171 P CB 0.453 32.246 31.700 0.155 0.000 0.898 172 A N 1.903 124.841 122.820 0.196 0.000 2.346 172 A HA 0.504 4.866 4.320 0.070 0.000 0.252 172 A C 0.241 177.955 177.584 0.217 0.000 1.089 172 A CA -0.242 51.932 52.037 0.228 0.000 0.797 172 A CB 0.024 19.167 19.000 0.238 0.000 1.047 172 A HN 0.485 nan 8.150 nan 0.000 0.494 173 V N -0.764 119.270 119.914 0.199 0.000 2.960 173 V HA 0.753 4.914 4.120 0.070 0.000 0.315 173 V C -0.613 175.530 176.094 0.082 0.000 1.087 173 V CA -0.996 61.385 62.300 0.134 0.000 0.982 173 V CB 1.557 33.422 31.823 0.070 0.000 1.039 173 V HN 0.932 nan 8.190 nan 0.000 0.437 174 L N 3.529 124.742 121.223 -0.017 0.000 2.264 174 L HA 0.557 4.939 4.340 0.070 0.000 0.287 174 L C -0.126 176.657 176.870 -0.146 0.000 1.039 174 L CA 0.303 55.014 54.840 -0.215 0.000 0.829 174 L CB 0.728 42.638 42.059 -0.248 0.000 1.211 174 L HN 0.884 nan 8.230 nan 0.000 0.427 175 Q N 3.744 123.456 119.800 -0.148 0.000 2.341 175 Q HA 0.482 4.864 4.340 0.070 0.000 0.268 175 Q C 0.048 175.980 176.000 -0.112 0.000 1.013 175 Q CA -0.259 55.487 55.803 -0.095 0.000 0.798 175 Q CB 1.395 30.100 28.738 -0.055 0.000 1.253 175 Q HN 0.754 nan 8.270 nan 0.000 0.457 176 S N 1.928 117.567 115.700 -0.103 0.000 3.783 176 S HA -0.218 4.294 4.470 0.070 0.000 0.360 176 S C 0.068 174.584 174.600 -0.141 0.000 1.006 176 S CA 0.727 58.867 58.200 -0.100 0.000 1.115 176 S CB -1.705 61.451 63.200 -0.072 0.000 0.893 176 S HN 1.037 nan 8.310 nan 0.000 0.475 177 D N -1.381 118.906 120.400 -0.188 0.000 2.978 177 D HA -0.196 4.486 4.640 0.070 0.000 0.205 177 D C 0.082 176.201 176.300 -0.303 0.000 1.093 177 D CA 1.846 55.694 54.000 -0.253 0.000 1.006 177 D CB -1.109 39.556 40.800 -0.226 0.000 1.116 177 D HN 0.731 nan 8.370 nan 0.000 0.419 178 L N -0.660 120.400 121.223 -0.271 0.000 2.333 178 L HA 0.538 4.920 4.340 0.070 0.000 0.263 178 L C -0.150 176.496 176.870 -0.373 0.000 1.014 178 L CA -1.131 53.574 54.840 -0.225 0.000 0.820 178 L CB 1.209 43.217 42.059 -0.085 0.000 1.352 178 L HN -0.235 nan 8.230 nan 0.000 0.421 179 Y N -0.501 119.606 120.300 -0.323 0.000 2.376 179 Y HA 0.567 5.160 4.550 0.073 0.000 0.325 179 Y C 0.304 175.945 175.900 -0.431 0.000 1.199 179 Y CA -0.308 57.512 58.100 -0.467 0.000 1.206 179 Y CB 1.949 39.932 38.460 -0.795 0.000 1.229 179 Y HN 0.392 nan 8.280 nan 0.000 0.480 180 T N 4.422 118.988 114.554 0.021 0.000 2.912 180 T HA 0.676 5.068 4.350 0.070 0.000 0.299 180 T C -1.323 173.522 174.700 0.241 0.000 1.052 180 T CA -0.777 61.414 62.100 0.152 0.000 0.996 180 T CB 1.310 70.239 68.868 0.102 0.000 1.070 180 T HN 0.645 nan 8.240 nan 0.000 0.465 181 L N -0.050 121.356 121.223 0.305 0.000 2.630 181 L HA 0.935 5.317 4.340 0.070 0.000 0.258 181 L C -1.583 175.433 176.870 0.243 0.000 1.072 181 L CA -0.609 54.396 54.840 0.274 0.000 0.885 181 L CB 2.062 44.318 42.059 0.327 0.000 1.502 181 L HN 0.643 nan 8.230 nan 0.000 0.406 182 S N 0.294 116.160 115.700 0.276 0.000 2.632 182 S HA 0.802 5.314 4.470 0.070 0.000 0.289 182 S C -1.297 173.566 174.600 0.438 0.000 1.115 182 S CA -0.468 57.910 58.200 0.296 0.000 0.889 182 S CB 1.945 65.269 63.200 0.208 0.000 1.116 182 S HN 0.789 nan 8.310 nan 0.000 0.486 183 S N 0.980 116.939 115.700 0.432 0.000 2.541 183 S HA 0.819 5.331 4.470 0.070 0.000 0.271 183 S C -1.228 173.697 174.600 0.542 0.000 1.133 183 S CA -0.413 58.072 58.200 0.475 0.000 0.876 183 S CB 1.251 64.697 63.200 0.410 0.000 1.105 183 S HN 0.977 nan 8.310 nan 0.000 0.470 184 S N 1.796 117.719 115.700 0.372 0.000 2.618 184 S HA 0.880 5.392 4.470 0.070 0.000 0.277 184 S C -1.285 173.141 174.600 -0.291 0.000 1.138 184 S CA -0.717 57.548 58.200 0.109 0.000 0.844 184 S CB 1.385 64.715 63.200 0.216 0.000 1.127 184 S HN 1.486 nan 8.310 nan 0.000 0.474 185 V N 0.834 120.393 119.914 -0.592 0.000 2.932 185 V HA 0.723 4.885 4.120 0.070 0.000 0.307 185 V C -1.217 174.627 176.094 -0.417 0.000 1.147 185 V CA -0.142 61.760 62.300 -0.663 0.000 0.951 185 V CB 2.250 33.351 31.823 -1.203 0.000 1.031 185 V HN 1.151 nan 8.190 nan 0.000 0.426 186 T N 5.843 120.237 114.554 -0.266 0.000 2.771 186 T HA 0.689 5.081 4.350 0.070 0.000 0.281 186 T C -0.464 174.141 174.700 -0.157 0.000 0.982 186 T CA -0.198 61.801 62.100 -0.167 0.000 0.978 186 T CB 1.235 70.057 68.868 -0.076 0.000 0.930 186 T HN 1.178 nan 8.240 nan 0.000 0.447 187 V N 1.574 121.413 119.914 -0.126 0.000 3.040 187 V HA 0.790 4.952 4.120 0.070 0.000 0.312 187 V C -3.048 173.038 176.094 -0.012 0.000 1.115 187 V CA -3.412 58.846 62.300 -0.071 0.000 0.998 187 V CB 1.690 33.475 31.823 -0.062 0.000 1.042 187 V HN 0.469 nan 8.190 nan 0.000 0.433 188 P HA 0.181 nan 4.420 nan 0.000 0.266 188 P C 0.786 178.124 177.300 0.063 0.000 1.195 188 P CA 0.342 63.459 63.100 0.028 0.000 0.768 188 P CB 0.917 32.633 31.700 0.025 0.000 0.838 189 S N 1.420 117.159 115.700 0.066 0.000 2.469 189 S HA -0.108 4.404 4.470 0.070 0.000 0.238 189 S C 1.735 176.388 174.600 0.088 0.000 0.998 189 S CA 1.490 59.748 58.200 0.098 0.000 0.957 189 S CB -0.618 62.627 63.200 0.075 0.000 0.764 189 S HN 0.642 nan 8.310 nan 0.000 0.514 190 S N -0.180 115.557 115.700 0.062 0.000 2.489 190 S HA -0.031 4.481 4.470 0.070 0.000 0.228 190 S C 1.710 176.345 174.600 0.058 0.000 0.995 190 S CA 1.077 59.305 58.200 0.046 0.000 0.934 190 S CB -0.579 62.640 63.200 0.031 0.000 0.771 190 S HN 0.423 nan 8.310 nan 0.000 0.522 191 T N 0.222 114.831 114.554 0.090 0.000 2.732 191 T HA 0.053 4.444 4.350 0.070 0.000 0.261 191 T C 0.012 174.817 174.700 0.175 0.000 1.040 191 T CA 0.932 63.102 62.100 0.117 0.000 1.145 191 T CB -0.184 68.759 68.868 0.125 0.000 0.866 191 T HN 0.689 nan 8.240 nan 0.000 0.427 192 W N 2.895 124.200 121.300 0.009 0.000 2.702 192 W HA 0.446 5.150 4.660 0.073 0.000 0.331 192 W C -2.265 174.263 176.519 0.015 0.000 1.049 192 W CA -2.219 55.135 57.345 0.016 0.000 1.230 192 W CB 1.542 31.013 29.460 0.018 0.000 1.408 192 W HN -0.133 nan 8.180 nan 0.000 0.492 193 P HA 0.006 nan 4.420 nan 0.000 0.257 193 P C 0.766 177.795 177.300 -0.452 0.000 1.325 193 P CA 0.537 62.948 63.100 -1.148 0.000 0.850 193 P CB 0.398 31.249 31.700 -1.416 0.000 1.324 194 S N -0.415 115.160 115.700 -0.209 0.000 2.365 194 S HA -0.108 4.404 4.470 0.070 0.000 0.225 194 S C 1.241 175.809 174.600 -0.053 0.000 1.039 194 S CA 1.675 59.812 58.200 -0.104 0.000 1.033 194 S CB -0.973 62.200 63.200 -0.045 0.000 0.887 194 S HN 0.529 nan 8.310 nan 0.000 0.447 195 E N 1.363 121.568 120.200 0.008 0.000 2.232 195 E HA 0.583 4.975 4.350 0.070 0.000 0.265 195 E C -0.353 176.326 176.600 0.131 0.000 1.001 195 E CA -0.783 55.654 56.400 0.062 0.000 0.870 195 E CB 0.303 30.050 29.700 0.078 0.000 1.175 195 E HN 0.201 nan 8.360 nan 0.000 0.407 196 T N 0.654 115.290 114.554 0.137 0.000 2.897 196 T HA 0.492 4.884 4.350 0.070 0.000 0.294 196 T C -0.343 174.506 174.700 0.248 0.000 1.004 196 T CA -0.218 61.996 62.100 0.190 0.000 1.106 196 T CB 0.709 69.649 68.868 0.120 0.000 0.949 196 T HN 0.415 nan 8.240 nan 0.000 0.520 197 V N 3.341 123.447 119.914 0.321 0.000 2.638 197 V HA 0.572 4.734 4.120 0.070 0.000 0.306 197 V C -0.130 176.128 176.094 0.273 0.000 1.052 197 V CA -0.713 61.765 62.300 0.297 0.000 0.885 197 V CB 2.359 34.331 31.823 0.249 0.000 0.999 197 V HN 1.007 nan 8.190 nan 0.000 0.424 198 T N 2.989 117.680 114.554 0.228 0.000 2.893 198 T HA 0.436 4.828 4.350 0.070 0.000 0.293 198 T C -0.426 174.191 174.700 -0.138 0.000 1.027 198 T CA -0.490 61.655 62.100 0.074 0.000 0.988 198 T CB 1.447 70.332 68.868 0.030 0.000 1.043 198 T HN 0.956 nan 8.240 nan 0.000 0.461 199 c N 2.305 120.634 118.600 -0.452 0.000 2.319 199 c HA 0.755 5.367 4.570 0.070 0.000 0.335 199 c C -0.148 173.656 174.090 -0.476 0.000 1.274 199 c CA -1.206 54.562 56.329 -0.935 0.000 1.806 199 c CB -0.992 40.721 42.510 -1.328 0.000 2.329 199 c HN 0.888 nan 8.230 nan 0.000 0.524 200 N N 1.906 120.358 118.700 -0.413 0.000 2.469 200 N HA 0.548 5.330 4.740 0.070 0.000 0.253 200 N C -1.017 174.349 175.510 -0.240 0.000 0.970 200 N CA -0.427 52.476 53.050 -0.244 0.000 0.940 200 N CB 1.692 40.080 38.487 -0.165 0.000 1.128 200 N HN 0.637 nan 8.380 nan 0.000 0.503 201 V N 1.408 121.200 119.914 -0.203 0.000 2.384 201 V HA 0.734 4.896 4.120 0.070 0.000 0.287 201 V C -0.074 175.940 176.094 -0.134 0.000 1.020 201 V CA -0.804 61.386 62.300 -0.183 0.000 0.850 201 V CB 1.100 32.807 31.823 -0.193 0.000 0.987 201 V HN 0.759 nan 8.190 nan 0.000 0.436 202 A N 3.411 126.161 122.820 -0.116 0.000 2.304 202 A HA 0.728 5.090 4.320 0.070 0.000 0.323 202 A C -0.843 176.712 177.584 -0.049 0.000 1.195 202 A CA -0.449 51.543 52.037 -0.076 0.000 0.826 202 A CB 0.601 19.557 19.000 -0.074 0.000 1.184 202 A HN 0.962 nan 8.150 nan 0.000 0.496 203 H N 3.983 122.966 119.070 -0.146 0.000 2.786 203 H HA 0.450 5.045 4.556 0.066 0.000 0.284 203 H C -2.288 172.983 175.328 -0.095 0.000 1.104 203 H CA -2.128 53.827 56.048 -0.154 0.000 1.339 203 H CB 1.492 31.167 29.762 -0.145 0.000 1.427 203 H HN 0.318 nan 8.280 nan 0.000 0.497 204 P HA -0.119 nan 4.420 nan 0.000 0.217 204 P C 1.247 178.365 177.300 -0.303 0.000 1.150 204 P CA 1.658 64.620 63.100 -0.230 0.000 0.832 204 P CB 0.191 31.787 31.700 -0.174 0.000 0.787 205 A N 0.243 122.746 122.820 -0.529 0.000 2.019 205 A HA -0.141 4.220 4.320 0.070 0.000 0.219 205 A C 2.197 179.662 177.584 -0.198 0.000 1.164 205 A CA 2.164 53.987 52.037 -0.357 0.000 0.644 205 A CB -1.320 17.450 19.000 -0.383 0.000 0.805 205 A HN 0.378 nan 8.150 nan 0.000 0.449 206 S N -2.687 112.911 115.700 -0.169 0.000 2.540 206 S HA 0.261 4.773 4.470 0.070 0.000 0.218 206 S C 0.615 175.225 174.600 0.017 0.000 0.977 206 S CA 0.751 58.979 58.200 0.046 0.000 0.918 206 S CB -0.262 63.093 63.200 0.258 0.000 0.806 206 S HN 0.652 nan 8.310 nan 0.000 0.496 207 S N 0.930 116.609 115.700 -0.035 0.000 3.711 207 S HA -0.120 4.392 4.470 0.070 0.000 0.374 207 S C -0.126 174.473 174.600 -0.002 0.000 0.969 207 S CA 0.855 59.038 58.200 -0.028 0.000 1.198 207 S CB -1.790 61.396 63.200 -0.024 0.000 0.903 207 S HN 0.787 nan 8.310 nan 0.000 0.493 208 T N 1.484 116.048 114.554 0.017 0.000 2.893 208 T HA 0.751 5.143 4.350 0.070 0.000 0.291 208 T C -0.218 174.480 174.700 -0.003 0.000 1.028 208 T CA 0.118 62.230 62.100 0.019 0.000 0.995 208 T CB 1.652 70.558 68.868 0.064 0.000 1.051 208 T HN 0.602 nan 8.240 nan 0.000 0.470 209 K N 1.595 121.980 120.400 -0.025 0.000 2.468 209 K HA 0.811 5.172 4.320 0.070 0.000 0.252 209 K C -1.416 175.149 176.600 -0.059 0.000 0.932 209 K CA -0.670 55.588 56.287 -0.048 0.000 0.794 209 K CB 1.663 34.134 32.500 -0.048 0.000 1.241 209 K HN 0.544 nan 8.250 nan 0.000 0.428 210 V N 2.889 122.752 119.914 -0.085 0.000 2.531 210 V HA 0.426 4.588 4.120 0.070 0.000 0.301 210 V C -1.093 174.936 176.094 -0.109 0.000 1.034 210 V CA -1.036 61.208 62.300 -0.094 0.000 0.865 210 V CB 1.909 33.663 31.823 -0.115 0.000 0.995 210 V HN 0.936 nan 8.190 nan 0.000 0.424 211 D N 4.000 124.345 120.400 -0.092 0.000 2.427 211 D HA 0.338 5.020 4.640 0.070 0.000 0.226 211 D C -0.376 175.873 176.300 -0.085 0.000 1.076 211 D CA -0.476 53.467 54.000 -0.095 0.000 0.849 211 D CB 2.280 43.042 40.800 -0.063 0.000 1.052 211 D HN 0.335 nan 8.370 nan 0.000 0.515 212 K N 2.198 122.532 120.400 -0.111 0.000 2.293 212 K HA 0.150 4.512 4.320 0.070 0.000 0.267 212 K C -0.291 176.295 176.600 -0.024 0.000 1.010 212 K CA -0.729 55.517 56.287 -0.069 0.000 0.875 212 K CB 0.892 33.340 32.500 -0.087 0.000 1.106 212 K HN -0.086 nan 8.250 nan 0.000 0.450 213 K N 4.818 125.236 120.400 0.031 0.000 2.322 213 K HA 0.197 4.559 4.320 0.070 0.000 0.283 213 K C -0.366 176.324 176.600 0.150 0.000 1.042 213 K CA -0.439 55.906 56.287 0.095 0.000 0.958 213 K CB 0.489 33.044 32.500 0.092 0.000 0.984 213 K HN 0.596 nan 8.250 nan 0.000 0.473 214 I N 5.702 126.410 120.570 0.231 0.000 2.304 214 I HA 0.148 4.360 4.170 0.070 0.000 0.291 214 I C 0.318 176.727 176.117 0.486 0.000 1.018 214 I CA -0.922 60.546 61.300 0.279 0.000 1.260 214 I CB 0.492 38.601 38.000 0.182 0.000 1.390 214 I HN 0.161 nan 8.210 nan 0.000 0.475 215 V N 5.446 125.594 119.914 0.390 0.000 2.680 215 V HA 0.721 4.882 4.120 0.070 0.000 0.309 215 V C -2.319 174.012 176.094 0.395 0.000 1.052 215 V CA -1.911 60.604 62.300 0.358 0.000 0.908 215 V CB 1.297 33.222 31.823 0.171 0.000 1.001 215 V HN 0.504 nan 8.190 nan 0.000 0.431 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.260 63.100 0.266 0.000 0.800 216 P CB 0.000 31.686 31.700 -0.023 0.000 0.726