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 3isr_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXKFKIHS DITYQVXSPT TFIFNVHALR TESQHILDES LIVTPPIEIE DATA SEQUENCE EFSYNSGTSR FVRLKATENT TFSXSYTATV DTQYKVIDQR QELETVPVVD DATA SEQUENCE LDGDIIPFLF PSRYCQSDKL QKLAYKEFGK IENVYSKVLA ITDWIYNNVE DATA SEQUENCE YISGSTNSQT SAFDTITERA GVCRDFAHLG IALCRALSIP ARYFTGYAFK DATA SEQUENCE LNPPDFHACF EAYIGGNWII FDATRLVPLN GLVKIATGRD AADAAVASIF DATA SEQUENCE GNASSTNXHV ECASLDTDFT PFWYDKNSLK GLSFQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.397 174.600 -0.338 0.000 1.055 -2 S CA 0.000 58.049 58.200 -0.252 0.000 1.107 -2 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 -1 N N 1.792 120.117 118.700 -0.624 0.000 2.284 -1 N HA 0.804 5.546 4.740 0.003 0.000 0.289 -1 N C -0.527 174.708 175.510 -0.459 0.000 1.179 -1 N CA -0.381 52.344 53.050 -0.541 0.000 0.774 -1 N CB 2.170 40.316 38.487 -0.570 0.000 1.548 -1 N HN 0.734 nan 8.380 nan 0.000 0.473 3 F N 0.419 120.306 119.950 -0.106 0.000 2.613 3 F HA 0.839 5.368 4.527 0.004 0.000 0.314 3 F C 0.661 176.368 175.800 -0.154 0.000 1.075 3 F CA -0.729 57.170 58.000 -0.168 0.000 0.945 3 F CB 2.664 41.571 39.000 -0.156 0.000 1.310 3 F HN 0.763 nan 8.300 nan 0.000 0.467 4 K N 2.600 123.016 120.400 0.027 0.000 2.307 4 K HA 0.841 5.163 4.320 0.003 0.000 0.263 4 K C -1.029 175.527 176.600 -0.074 0.000 0.973 4 K CA -0.598 55.659 56.287 -0.050 0.000 0.846 4 K CB 0.883 33.338 32.500 -0.075 0.000 1.100 4 K HN 0.743 nan 8.250 nan 0.000 0.438 5 I N -1.420 119.042 120.570 -0.180 0.000 2.693 5 I HA 0.722 4.894 4.170 0.003 0.000 0.303 5 I C -0.231 175.736 176.117 -0.249 0.000 1.025 5 I CA -0.944 60.152 61.300 -0.340 0.000 1.086 5 I CB 2.331 39.848 38.000 -0.804 0.000 1.268 5 I HN 0.788 nan 8.210 nan 0.000 0.440 6 H N 2.933 121.844 119.070 -0.265 0.000 3.086 6 H HA 0.523 5.081 4.556 0.003 0.000 0.353 6 H C -1.920 173.486 175.328 0.131 0.000 1.134 6 H CA -0.382 55.611 56.048 -0.092 0.000 1.248 6 H CB 2.293 32.004 29.762 -0.084 0.000 1.878 6 H HN 0.951 nan 8.280 nan 0.000 0.527 7 S N 3.026 118.442 115.700 -0.473 0.000 2.564 7 S HA 0.567 5.039 4.470 0.003 0.000 0.274 7 S C -1.377 172.941 174.600 -0.471 0.000 1.124 7 S CA -0.941 57.082 58.200 -0.294 0.000 0.869 7 S CB 2.699 65.999 63.200 0.167 0.000 1.105 7 S HN 0.703 nan 8.310 nan 0.000 0.472 8 D N -0.392 119.899 120.400 -0.182 0.000 2.753 8 D HA 0.718 5.361 4.640 0.003 0.000 0.224 8 D C -1.015 175.296 176.300 0.018 0.000 1.213 8 D CA -0.707 53.261 54.000 -0.053 0.000 0.833 8 D CB 1.037 41.855 40.800 0.029 0.000 1.607 8 D HN 0.638 nan 8.370 nan 0.000 0.463 9 I N 0.347 120.901 120.570 -0.026 0.000 2.686 9 I HA 0.474 4.647 4.170 0.003 0.000 0.295 9 I C -0.824 175.194 176.117 -0.166 0.000 1.114 9 I CA -0.788 60.459 61.300 -0.088 0.000 1.038 9 I CB 2.664 40.638 38.000 -0.043 0.000 1.238 9 I HN 0.365 nan 8.210 nan 0.000 0.420 10 T N 3.780 118.159 114.554 -0.291 0.000 2.807 10 T HA 0.612 4.964 4.350 0.003 0.000 0.279 10 T C -1.173 173.197 174.700 -0.549 0.000 0.993 10 T CA -0.568 61.341 62.100 -0.318 0.000 0.970 10 T CB 0.990 69.761 68.868 -0.161 0.000 0.950 10 T HN 0.231 nan 8.240 nan 0.000 0.441 11 Y N 0.704 120.691 120.300 -0.522 0.000 2.446 11 Y HA 0.571 5.123 4.550 0.003 0.000 0.345 11 Y C 0.528 176.290 175.900 -0.230 0.000 0.984 11 Y CA -1.014 56.857 58.100 -0.382 0.000 1.058 11 Y CB 1.500 39.637 38.460 -0.539 0.000 1.220 11 Y HN 0.683 nan 8.280 nan 0.000 0.455 12 Q N 2.181 122.041 119.800 0.100 0.000 2.303 12 Q HA 0.707 5.049 4.340 0.003 0.000 0.257 12 Q C -0.907 175.234 176.000 0.233 0.000 0.941 12 Q CA -0.633 55.251 55.803 0.134 0.000 0.931 12 Q CB 1.043 29.834 28.738 0.088 0.000 1.215 12 Q HN 0.615 nan 8.270 nan 0.000 0.437 16 P HA 0.353 nan 4.420 nan 0.000 0.263 16 P C -0.800 176.516 177.300 0.027 0.000 1.195 16 P CA 0.428 63.556 63.100 0.047 0.000 0.762 16 P CB 0.357 32.073 31.700 0.027 0.000 0.799 17 T N 2.350 116.926 114.554 0.038 0.000 2.916 17 T HA 0.412 4.764 4.350 0.003 0.000 0.298 17 T C -0.432 174.229 174.700 -0.064 0.000 1.031 17 T CA -0.466 61.595 62.100 -0.066 0.000 0.993 17 T CB 1.230 70.003 68.868 -0.159 0.000 1.045 17 T HN 0.091 nan 8.240 nan 0.000 0.454 18 T N 3.064 117.547 114.554 -0.120 0.000 2.829 18 T HA 0.668 5.020 4.350 0.003 0.000 0.282 18 T C -0.865 173.733 174.700 -0.171 0.000 0.990 18 T CA -0.344 61.729 62.100 -0.045 0.000 1.028 18 T CB 0.300 69.141 68.868 -0.045 0.000 0.951 18 T HN 0.346 nan 8.240 nan 0.000 0.460 19 F N 2.090 121.996 119.950 -0.074 0.000 2.495 19 F HA 0.612 5.141 4.527 0.003 0.000 0.327 19 F C 0.092 175.706 175.800 -0.310 0.000 1.103 19 F CA -1.082 56.722 58.000 -0.325 0.000 0.949 19 F CB 1.375 39.977 39.000 -0.665 0.000 1.142 19 F HN 0.298 nan 8.300 nan 0.000 0.457 20 I N 3.961 124.449 120.570 -0.137 0.000 2.410 20 I HA 0.342 4.515 4.170 0.003 0.000 0.286 20 I C -1.096 174.943 176.117 -0.130 0.000 1.009 20 I CA -0.477 60.803 61.300 -0.033 0.000 1.111 20 I CB 1.025 39.093 38.000 0.113 0.000 1.262 20 I HN 0.353 nan 8.210 nan 0.000 0.443 21 F N 3.918 124.009 119.950 0.235 0.000 2.470 21 F HA 0.435 4.964 4.527 0.003 0.000 0.329 21 F C 0.447 176.338 175.800 0.152 0.000 1.072 21 F CA -0.852 57.254 58.000 0.177 0.000 0.989 21 F CB 1.176 40.265 39.000 0.149 0.000 1.193 21 F HN 0.361 nan 8.300 nan 0.000 0.481 22 N N 0.844 119.692 118.700 0.247 0.000 2.716 22 N HA 0.366 5.108 4.740 0.003 0.000 0.253 22 N C -0.325 175.070 175.510 -0.192 0.000 1.170 22 N CA -0.291 52.740 53.050 -0.031 0.000 0.807 22 N CB 1.024 39.451 38.487 -0.101 0.000 1.183 22 N HN 0.440 nan 8.380 nan 0.000 0.524 23 V N -0.870 118.951 119.914 -0.155 0.000 3.497 23 V HA 0.483 4.605 4.120 0.003 0.000 0.272 23 V C 0.248 176.132 176.094 -0.351 0.000 1.474 23 V CA 0.199 62.364 62.300 -0.225 0.000 1.025 23 V CB -0.835 30.920 31.823 -0.112 0.000 0.820 23 V HN 0.343 nan 8.190 nan 0.000 0.437 24 H N 2.276 121.011 119.070 -0.557 0.000 2.732 24 H HA 0.720 5.278 4.556 0.003 0.000 0.351 24 H C 0.877 176.049 175.328 -0.259 0.000 1.090 24 H CA 0.861 56.481 56.048 -0.714 0.000 1.431 24 H CB 1.172 30.664 29.762 -0.451 0.000 1.447 24 H HN 0.630 nan 8.280 nan 0.000 0.582 25 A N 3.088 125.946 122.820 0.063 0.000 2.462 25 A HA 0.224 4.546 4.320 0.003 0.000 0.243 25 A C -0.156 177.432 177.584 0.008 0.000 1.076 25 A CA -0.414 51.675 52.037 0.087 0.000 0.773 25 A CB 0.005 19.079 19.000 0.124 0.000 1.010 25 A HN 0.584 nan 8.150 nan 0.000 0.493 26 L N 1.878 123.056 121.223 -0.075 0.000 2.371 26 L HA 0.351 4.693 4.340 0.003 0.000 0.272 26 L C 0.600 177.428 176.870 -0.069 0.000 1.124 26 L CA 0.245 55.020 54.840 -0.109 0.000 0.816 26 L CB 0.674 42.628 42.059 -0.175 0.000 1.129 26 L HN 0.708 nan 8.230 nan 0.000 0.448 27 R N 2.902 123.369 120.500 -0.056 0.000 2.207 27 R HA 0.461 4.803 4.340 0.003 0.000 0.334 27 R C -0.355 175.908 176.300 -0.061 0.000 1.013 27 R CA -0.170 55.905 56.100 -0.042 0.000 0.858 27 R CB 0.819 31.118 30.300 -0.001 0.000 1.094 27 R HN 0.855 nan 8.270 nan 0.000 0.457 28 T N -2.244 112.249 114.554 -0.103 0.000 2.742 28 T HA 0.210 4.563 4.350 0.003 0.000 0.282 28 T C 0.917 175.543 174.700 -0.124 0.000 1.025 28 T CA -0.899 61.152 62.100 -0.081 0.000 1.020 28 T CB 1.518 70.349 68.868 -0.063 0.000 1.317 28 T HN 0.484 nan 8.240 nan 0.000 0.538 29 E N -0.020 120.153 120.200 -0.045 0.000 2.208 29 E HA -0.060 4.293 4.350 0.003 0.000 0.193 29 E C 1.834 178.396 176.600 -0.063 0.000 0.988 29 E CA 1.268 57.670 56.400 0.003 0.000 0.828 29 E CB 0.046 29.784 29.700 0.063 0.000 0.763 29 E HN 0.692 nan 8.360 nan 0.000 0.478 30 S N -1.007 114.631 115.700 -0.102 0.000 2.512 30 S HA 0.048 4.520 4.470 0.003 0.000 0.216 30 S C 0.668 175.159 174.600 -0.181 0.000 1.006 30 S CA -0.472 57.696 58.200 -0.054 0.000 0.915 30 S CB 0.490 63.743 63.200 0.087 0.000 0.824 30 S HN 0.077 nan 8.310 nan 0.000 0.497 31 Q N 1.398 120.996 119.800 -0.338 0.000 2.327 31 Q HA 0.327 4.669 4.340 0.003 0.000 0.270 31 Q C -1.489 174.274 176.000 -0.395 0.000 1.022 31 Q CA -0.636 55.016 55.803 -0.253 0.000 0.773 31 Q CB 0.724 29.397 28.738 -0.110 0.000 1.251 31 Q HN 0.496 nan 8.270 nan 0.000 0.457 32 H N 4.303 123.405 119.070 0.053 0.000 2.524 32 H HA 0.410 4.968 4.556 0.004 0.000 0.353 32 H C -0.496 174.856 175.328 0.039 0.000 1.136 32 H CA -0.737 55.335 56.048 0.041 0.000 1.193 32 H CB 1.516 31.299 29.762 0.034 0.000 1.558 32 H HN 0.598 nan 8.280 nan 0.000 0.515 33 I N 3.627 124.284 120.570 0.146 0.000 2.304 33 I HA -0.001 4.171 4.170 0.003 0.000 0.291 33 I C 1.467 177.632 176.117 0.081 0.000 1.018 33 I CA -0.212 61.146 61.300 0.096 0.000 1.260 33 I CB 1.237 39.292 38.000 0.092 0.000 1.390 33 I HN 0.436 nan 8.210 nan 0.000 0.475 34 L N 4.026 125.280 121.223 0.052 0.000 2.131 34 L HA 0.075 4.417 4.340 0.003 0.000 0.206 34 L C 0.280 177.155 176.870 0.009 0.000 1.087 34 L CA 1.030 55.885 54.840 0.024 0.000 0.767 34 L CB -0.200 41.862 42.059 0.007 0.000 0.917 34 L HN 0.661 nan 8.230 nan 0.000 0.441 35 D N -0.729 119.668 120.400 -0.005 0.000 2.769 35 D HA 0.279 4.921 4.640 0.003 0.000 0.219 35 D C -1.349 174.920 176.300 -0.052 0.000 1.245 35 D CA -0.547 53.441 54.000 -0.021 0.000 0.801 35 D CB 1.561 42.339 40.800 -0.037 0.000 1.598 35 D HN 0.243 nan 8.370 nan 0.000 0.485 36 E N 0.641 120.813 120.200 -0.046 0.000 2.413 36 E HA 0.682 5.034 4.350 0.003 0.000 0.277 36 E C -1.658 174.892 176.600 -0.083 0.000 0.958 36 E CA -1.026 55.303 56.400 -0.120 0.000 0.779 36 E CB 1.880 31.574 29.700 -0.010 0.000 1.278 36 E HN 0.211 nan 8.360 nan 0.000 0.456 37 S N 2.304 117.901 115.700 -0.171 0.000 2.614 37 S HA 0.402 4.875 4.470 0.003 0.000 0.275 37 S C -1.689 172.896 174.600 -0.026 0.000 1.161 37 S CA -0.873 57.290 58.200 -0.062 0.000 0.969 37 S CB 1.246 64.404 63.200 -0.070 0.000 1.059 37 S HN 0.534 nan 8.310 nan 0.000 0.482 38 L N 6.196 127.480 121.223 0.102 0.000 2.349 38 L HA 0.677 5.019 4.340 0.003 0.000 0.278 38 L C -1.637 175.298 176.870 0.108 0.000 0.996 38 L CA -0.594 54.341 54.840 0.158 0.000 0.825 38 L CB 1.024 43.242 42.059 0.265 0.000 1.243 38 L HN 0.794 nan 8.230 nan 0.000 0.412 39 I N 5.715 126.337 120.570 0.086 0.000 2.466 39 I HA 0.409 4.581 4.170 0.003 0.000 0.289 39 I C -0.148 176.015 176.117 0.077 0.000 1.026 39 I CA -0.798 60.545 61.300 0.071 0.000 1.078 39 I CB 2.206 40.239 38.000 0.054 0.000 1.249 39 I HN 0.386 nan 8.210 nan 0.000 0.429 40 V N 3.242 123.202 119.914 0.077 0.000 2.513 40 V HA 0.880 5.002 4.120 0.003 0.000 0.299 40 V C -0.247 175.902 176.094 0.091 0.000 1.035 40 V CA -0.076 62.281 62.300 0.096 0.000 0.889 40 V CB 1.812 33.680 31.823 0.075 0.000 0.988 40 V HN 0.831 nan 8.190 nan 0.000 0.440 41 T N 3.543 118.173 114.554 0.127 0.000 2.881 41 T HA 0.696 5.048 4.350 0.003 0.000 0.291 41 T C -2.900 171.895 174.700 0.158 0.000 0.990 41 T CA -1.853 60.312 62.100 0.109 0.000 0.976 41 T CB 1.449 70.366 68.868 0.082 0.000 0.970 41 T HN 0.660 nan 8.240 nan 0.000 0.438 42 P HA 0.297 nan 4.420 nan 0.000 0.271 42 P C -2.675 174.660 177.300 0.057 0.000 1.233 42 P CA -1.495 61.654 63.100 0.082 0.000 0.789 42 P CB -0.609 31.135 31.700 0.075 0.000 0.951 43 P HA 0.199 nan 4.420 nan 0.000 0.270 43 P C -0.539 176.764 177.300 0.004 0.000 1.242 43 P CA 0.762 63.877 63.100 0.026 0.000 0.768 43 P CB -0.012 31.704 31.700 0.027 0.000 0.820 44 I N 1.591 122.149 120.570 -0.020 0.000 2.474 44 I HA 0.262 4.434 4.170 0.003 0.000 0.294 44 I C 0.903 177.007 176.117 -0.021 0.000 1.005 44 I CA -1.195 60.075 61.300 -0.049 0.000 1.113 44 I CB 1.944 39.854 38.000 -0.150 0.000 1.289 44 I HN 0.281 nan 8.210 nan 0.000 0.436 45 E N 6.014 126.209 120.200 -0.009 0.000 2.465 45 E HA 0.140 4.492 4.350 0.003 0.000 0.260 45 E C -1.224 175.390 176.600 0.023 0.000 0.980 45 E CA -0.059 56.348 56.400 0.011 0.000 0.927 45 E CB 0.583 30.289 29.700 0.010 0.000 0.934 45 E HN 0.437 nan 8.360 nan 0.000 0.459 46 I N 0.892 121.491 120.570 0.049 0.000 2.730 46 I HA 0.497 4.670 4.170 0.003 0.000 0.298 46 I C -0.877 175.295 176.117 0.092 0.000 1.089 46 I CA -0.701 60.649 61.300 0.083 0.000 1.041 46 I CB 2.033 40.099 38.000 0.109 0.000 1.235 46 I HN 0.452 nan 8.210 nan 0.000 0.423 47 E N 3.697 123.971 120.200 0.123 0.000 2.234 47 E HA 0.319 4.671 4.350 0.003 0.000 0.266 47 E C -1.364 175.346 176.600 0.183 0.000 0.877 47 E CA -0.611 55.868 56.400 0.132 0.000 0.758 47 E CB 1.789 31.561 29.700 0.120 0.000 1.170 47 E HN 0.813 nan 8.360 nan 0.000 0.415 48 E N 4.300 124.570 120.200 0.116 0.000 2.283 48 E HA 0.353 4.705 4.350 0.003 0.000 0.278 48 E C -1.155 175.555 176.600 0.182 0.000 1.027 48 E CA -0.438 55.992 56.400 0.051 0.000 0.843 48 E CB 0.578 30.220 29.700 -0.097 0.000 1.062 48 E HN 0.375 nan 8.360 nan 0.000 0.401 49 F N 0.346 120.319 119.950 0.039 0.000 2.685 49 F HA 0.704 5.233 4.527 0.003 0.000 0.315 49 F C -1.167 174.695 175.800 0.104 0.000 1.126 49 F CA -0.893 57.149 58.000 0.069 0.000 0.950 49 F CB 1.448 40.500 39.000 0.087 0.000 1.360 49 F HN 0.199 nan 8.300 nan 0.000 0.469 50 S N 0.124 115.939 115.700 0.191 0.000 2.599 50 S HA 0.579 5.051 4.470 0.003 0.000 0.287 50 S C -1.495 173.364 174.600 0.432 0.000 1.105 50 S CA -0.558 57.705 58.200 0.104 0.000 0.899 50 S CB 1.193 64.394 63.200 0.003 0.000 1.100 50 S HN 0.504 nan 8.310 nan 0.000 0.482 51 Y N 1.982 122.465 120.300 0.305 0.000 2.296 51 Y HA 0.195 4.747 4.550 0.003 0.000 0.343 51 Y C 2.028 178.017 175.900 0.148 0.000 1.292 51 Y CA -0.940 57.308 58.100 0.246 0.000 1.490 51 Y CB -0.119 38.487 38.460 0.245 0.000 1.359 51 Y HN 0.760 nan 8.280 nan 0.000 0.599 52 N N -0.089 118.773 118.700 0.269 0.000 2.149 52 N HA -0.206 4.536 4.740 0.003 0.000 0.188 52 N C 1.782 177.380 175.510 0.147 0.000 1.019 52 N CA 1.350 54.494 53.050 0.157 0.000 0.857 52 N CB -0.097 38.444 38.487 0.091 0.000 0.997 52 N HN 0.608 nan 8.380 nan 0.000 0.426 53 S N 0.372 116.181 115.700 0.180 0.000 2.399 53 S HA -0.046 4.426 4.470 0.003 0.000 0.231 53 S C 1.731 176.409 174.600 0.129 0.000 1.022 53 S CA 0.913 59.209 58.200 0.160 0.000 0.983 53 S CB -0.684 62.637 63.200 0.200 0.000 0.803 53 S HN 0.479 nan 8.310 nan 0.000 0.480 54 G N 1.408 110.284 108.800 0.126 0.000 2.221 54 G HA2 -0.263 3.699 3.960 0.003 0.000 0.265 54 G HA3 -0.263 3.699 3.960 0.003 0.000 0.265 54 G C 0.422 175.312 174.900 -0.016 0.000 1.041 54 G CA 0.743 45.871 45.100 0.046 0.000 0.807 54 G HN 1.302 nan 8.290 nan 0.000 0.502 55 T N -2.727 111.813 114.554 -0.025 0.000 3.214 55 T HA 0.627 4.979 4.350 0.003 0.000 0.264 55 T C 0.466 175.038 174.700 -0.213 0.000 1.012 55 T CA 0.734 62.780 62.100 -0.089 0.000 0.901 55 T CB 0.327 69.173 68.868 -0.037 0.000 1.070 55 T HN 1.716 nan 8.240 nan 0.000 0.561 56 S N 0.242 115.740 115.700 -0.336 0.000 2.552 56 S HA 0.617 5.089 4.470 0.003 0.000 0.272 56 S C -1.340 172.825 174.600 -0.726 0.000 1.150 56 S CA -1.351 56.491 58.200 -0.597 0.000 0.849 56 S CB 1.482 64.145 63.200 -0.894 0.000 1.113 56 S HN 0.359 nan 8.310 nan 0.000 0.458 57 R N 1.026 121.101 120.500 -0.709 0.000 2.288 57 R HA 0.544 4.886 4.340 0.003 0.000 0.326 57 R C -1.449 174.407 176.300 -0.741 0.000 0.959 57 R CA -0.332 55.395 56.100 -0.622 0.000 0.834 57 R CB 0.661 30.706 30.300 -0.424 0.000 1.157 57 R HN 0.526 nan 8.270 nan 0.000 0.470 58 F N 2.028 121.610 119.950 -0.613 0.000 2.397 58 F HA 0.416 4.945 4.527 0.003 0.000 0.331 58 F C 0.611 176.139 175.800 -0.454 0.000 1.090 58 F CA -0.952 56.667 58.000 -0.636 0.000 1.065 58 F CB 1.587 39.872 39.000 -1.193 0.000 1.184 58 F HN 0.120 nan 8.300 nan 0.000 0.499 59 V N 0.890 120.857 119.914 0.087 0.000 2.604 59 V HA 0.847 4.970 4.120 0.003 0.000 0.305 59 V C -0.842 175.447 176.094 0.326 0.000 1.043 59 V CA -1.024 61.392 62.300 0.193 0.000 0.888 59 V CB 1.734 33.693 31.823 0.228 0.000 0.995 59 V HN 0.890 nan 8.190 nan 0.000 0.429 60 R N 4.255 124.950 120.500 0.325 0.000 2.744 60 R HA 0.976 5.318 4.340 0.003 0.000 0.279 60 R C -1.482 174.929 176.300 0.185 0.000 0.977 60 R CA -0.885 55.375 56.100 0.267 0.000 0.906 60 R CB 2.165 32.633 30.300 0.280 0.000 1.197 60 R HN 0.950 nan 8.270 nan 0.000 0.463 61 L N -1.950 119.367 121.223 0.155 0.000 2.568 61 L HA 0.651 4.993 4.340 0.003 0.000 0.257 61 L C -1.461 175.475 176.870 0.109 0.000 1.024 61 L CA -1.089 53.806 54.840 0.091 0.000 0.854 61 L CB 1.878 43.957 42.059 0.033 0.000 1.460 61 L HN 0.850 nan 8.230 nan 0.000 0.409 62 K N 0.717 121.149 120.400 0.053 0.000 2.328 62 K HA 1.014 5.336 4.320 0.003 0.000 0.246 62 K C -1.156 175.474 176.600 0.050 0.000 0.955 62 K CA -0.679 55.658 56.287 0.083 0.000 0.817 62 K CB 2.403 34.923 32.500 0.034 0.000 1.208 62 K HN 1.002 nan 8.250 nan 0.000 0.432 63 A N 1.109 124.011 122.820 0.137 0.000 2.435 63 A HA 0.576 4.898 4.320 0.003 0.000 0.304 63 A C -0.395 177.277 177.584 0.148 0.000 1.064 63 A CA -0.793 51.317 52.037 0.123 0.000 0.727 63 A CB 1.412 20.549 19.000 0.229 0.000 1.284 63 A HN 0.839 nan 8.150 nan 0.000 0.415 64 T N -0.050 114.573 114.554 0.116 0.000 2.874 64 T HA 0.515 4.867 4.350 0.003 0.000 0.281 64 T C 0.299 175.076 174.700 0.128 0.000 0.994 64 T CA -0.493 61.668 62.100 0.102 0.000 1.015 64 T CB 0.592 69.503 68.868 0.071 0.000 1.028 64 T HN 0.804 nan 8.240 nan 0.000 0.523 65 E N -0.050 120.211 120.200 0.101 0.000 2.428 65 E HA 0.088 4.440 4.350 0.003 0.000 0.257 65 E C 0.688 177.349 176.600 0.102 0.000 1.197 65 E CA 0.225 56.686 56.400 0.101 0.000 0.974 65 E CB -0.875 28.868 29.700 0.073 0.000 0.976 65 E HN 1.216 nan 8.360 nan 0.000 0.463 66 N N -0.256 118.503 118.700 0.099 0.000 2.689 66 N HA -0.174 4.568 4.740 0.003 0.000 0.263 66 N C -0.288 175.285 175.510 0.105 0.000 0.987 66 N CA 1.473 54.578 53.050 0.091 0.000 0.782 66 N CB -1.663 36.865 38.487 0.068 0.000 0.903 66 N HN 0.657 nan 8.380 nan 0.000 0.547 67 T N -1.052 113.586 114.554 0.140 0.000 2.868 67 T HA 0.836 5.188 4.350 0.003 0.000 0.306 67 T C -0.060 174.759 174.700 0.199 0.000 1.224 67 T CA 0.428 62.626 62.100 0.163 0.000 1.012 67 T CB 1.599 70.575 68.868 0.180 0.000 1.221 67 T HN 1.341 nan 8.240 nan 0.000 0.499 68 T N 0.693 115.363 114.554 0.193 0.000 2.900 68 T HA 0.875 5.227 4.350 0.003 0.000 0.295 68 T C -1.055 173.799 174.700 0.258 0.000 1.044 68 T CA -0.778 61.423 62.100 0.169 0.000 0.995 68 T CB 1.310 70.225 68.868 0.079 0.000 1.072 68 T HN 0.643 nan 8.240 nan 0.000 0.473 69 F N -0.720 119.286 119.950 0.093 0.000 2.686 69 F HA 0.883 5.412 4.527 0.004 0.000 0.311 69 F C -0.911 174.926 175.800 0.062 0.000 1.128 69 F CA -0.983 57.054 58.000 0.062 0.000 0.946 69 F CB 1.197 40.220 39.000 0.039 0.000 1.336 69 F HN 0.704 nan 8.300 nan 0.000 0.457 73 Y N 3.351 123.556 120.300 -0.158 0.000 2.376 73 Y HA 0.751 5.303 4.550 0.003 0.000 0.340 73 Y C -0.611 175.231 175.900 -0.096 0.000 0.965 73 Y CA -0.106 57.902 58.100 -0.154 0.000 1.078 73 Y CB 2.248 40.581 38.460 -0.212 0.000 1.193 73 Y HN 0.674 nan 8.280 nan 0.000 0.452 74 T N 4.731 118.863 114.554 -0.705 0.000 2.952 74 T HA 0.884 5.236 4.350 0.003 0.000 0.305 74 T C -1.357 172.917 174.700 -0.711 0.000 1.064 74 T CA -0.558 61.260 62.100 -0.470 0.000 1.008 74 T CB 1.368 70.163 68.868 -0.122 0.000 1.078 74 T HN 0.858 nan 8.240 nan 0.000 0.459 75 A N 1.797 124.299 122.820 -0.529 0.000 2.594 75 A HA 0.830 5.152 4.320 0.003 0.000 0.295 75 A C -0.697 176.770 177.584 -0.195 0.000 1.071 75 A CA -0.881 50.935 52.037 -0.368 0.000 0.685 75 A CB 1.560 20.340 19.000 -0.368 0.000 1.285 75 A HN 0.637 nan 8.150 nan 0.000 0.405 76 T N 1.141 115.627 114.554 -0.113 0.000 2.779 76 T HA 0.620 4.972 4.350 0.003 0.000 0.280 76 T C -0.711 173.985 174.700 -0.007 0.000 0.987 76 T CA -0.331 61.735 62.100 -0.057 0.000 0.966 76 T CB 1.091 69.927 68.868 -0.053 0.000 0.933 76 T HN 0.752 nan 8.240 nan 0.000 0.442 77 V N 2.903 122.839 119.914 0.038 0.000 2.760 77 V HA 0.457 4.579 4.120 0.003 0.000 0.309 77 V C -1.010 175.170 176.094 0.143 0.000 1.077 77 V CA -1.055 61.297 62.300 0.088 0.000 0.910 77 V CB 2.402 34.272 31.823 0.078 0.000 1.008 77 V HN 0.774 nan 8.190 nan 0.000 0.424 78 D N 2.433 122.922 120.400 0.148 0.000 2.256 78 D HA 0.617 5.259 4.640 0.003 0.000 0.240 78 D C 0.101 176.520 176.300 0.199 0.000 1.062 78 D CA 0.038 54.138 54.000 0.167 0.000 0.832 78 D CB 2.085 42.981 40.800 0.161 0.000 1.135 78 D HN 0.793 nan 8.370 nan 0.000 0.484 79 T N -0.498 114.208 114.554 0.253 0.000 2.932 79 T HA 0.734 5.086 4.350 0.003 0.000 0.289 79 T C -0.494 174.364 174.700 0.265 0.000 1.039 79 T CA -0.907 61.352 62.100 0.264 0.000 1.024 79 T CB 1.969 71.051 68.868 0.358 0.000 1.090 79 T HN 0.405 nan 8.240 nan 0.000 0.496 80 Q N 0.772 120.730 119.800 0.263 0.000 2.456 80 Q HA 0.688 5.030 4.340 0.003 0.000 0.283 80 Q C -1.769 174.397 176.000 0.276 0.000 1.084 80 Q CA -1.265 54.646 55.803 0.179 0.000 0.801 80 Q CB 2.080 30.845 28.738 0.045 0.000 1.434 80 Q HN 0.911 nan 8.270 nan 0.000 0.419 81 Y N -3.038 117.293 120.300 0.052 0.000 2.615 81 Y HA 0.877 5.429 4.550 0.004 0.000 0.341 81 Y C -1.297 174.510 175.900 -0.156 0.000 1.089 81 Y CA -0.889 57.140 58.100 -0.117 0.000 1.049 81 Y CB 0.960 39.195 38.460 -0.375 0.000 1.296 81 Y HN 0.891 nan 8.280 nan 0.000 0.470 82 K N 0.720 121.110 120.400 -0.016 0.000 2.316 82 K HA 0.832 5.154 4.320 0.003 0.000 0.251 82 K C -1.745 174.803 176.600 -0.086 0.000 0.934 82 K CA -0.706 55.536 56.287 -0.075 0.000 0.802 82 K CB 1.723 34.184 32.500 -0.065 0.000 1.171 82 K HN 0.764 nan 8.250 nan 0.000 0.426 83 V N 3.387 123.237 119.914 -0.106 0.000 2.370 83 V HA 0.513 4.635 4.120 0.003 0.000 0.279 83 V C -0.341 175.688 176.094 -0.108 0.000 1.029 83 V CA -0.638 61.571 62.300 -0.151 0.000 0.870 83 V CB 0.635 32.373 31.823 -0.142 0.000 0.984 83 V HN 0.763 nan 8.190 nan 0.000 0.451 84 I N 3.407 123.898 120.570 -0.132 0.000 2.406 84 I HA 0.359 4.531 4.170 0.003 0.000 0.290 84 I C -0.199 175.825 176.117 -0.156 0.000 0.999 84 I CA -0.666 60.559 61.300 -0.124 0.000 1.124 84 I CB 1.948 39.874 38.000 -0.123 0.000 1.289 84 I HN 0.529 nan 8.210 nan 0.000 0.441 85 D N 5.044 125.372 120.400 -0.121 0.000 2.425 85 D HA 0.029 4.671 4.640 0.003 0.000 0.247 85 D C 0.388 176.596 176.300 -0.154 0.000 1.147 85 D CA 0.412 54.335 54.000 -0.129 0.000 0.879 85 D CB 0.989 41.741 40.800 -0.079 0.000 1.179 85 D HN 0.374 nan 8.370 nan 0.000 0.456 86 Q N 3.036 122.715 119.800 -0.203 0.000 2.217 86 Q HA 0.124 4.467 4.340 0.003 0.000 0.217 86 Q C 1.519 177.472 176.000 -0.078 0.000 0.844 86 Q CA -0.094 55.599 55.803 -0.183 0.000 0.957 86 Q CB 0.336 28.842 28.738 -0.386 0.000 1.127 86 Q HN 0.563 nan 8.270 nan 0.000 0.503 87 R N 0.993 121.454 120.500 -0.066 0.000 2.103 87 R HA -0.185 4.158 4.340 0.003 0.000 0.242 87 R C 2.012 178.306 176.300 -0.009 0.000 1.142 87 R CA 2.132 58.217 56.100 -0.025 0.000 0.960 87 R CB -0.202 30.083 30.300 -0.025 0.000 0.858 87 R HN 0.317 nan 8.270 nan 0.000 0.439 88 Q N 1.223 121.013 119.800 -0.017 0.000 2.247 88 Q HA 0.040 4.382 4.340 0.003 0.000 0.205 88 Q C 0.003 176.000 176.000 -0.004 0.000 0.896 88 Q CA 0.336 56.134 55.803 -0.008 0.000 0.950 88 Q CB 0.241 28.971 28.738 -0.013 0.000 1.054 88 Q HN 0.182 nan 8.270 nan 0.000 0.482 89 E N 0.674 120.876 120.200 0.003 0.000 2.110 89 E HA 0.227 4.579 4.350 0.003 0.000 0.300 89 E C 0.380 176.998 176.600 0.030 0.000 1.278 89 E CA -0.151 56.257 56.400 0.013 0.000 1.365 89 E CB -0.044 29.673 29.700 0.028 0.000 1.283 89 E HN 0.639 nan 8.360 nan 0.000 0.490 90 L N -0.045 121.192 121.223 0.022 0.000 2.554 90 L HA 0.133 4.475 4.340 0.003 0.000 0.225 90 L C 1.051 177.938 176.870 0.029 0.000 1.104 90 L CA 0.315 55.171 54.840 0.028 0.000 0.866 90 L CB 0.269 42.342 42.059 0.023 0.000 1.047 90 L HN 0.169 nan 8.230 nan 0.000 0.468 91 E N 0.396 120.610 120.200 0.024 0.000 2.314 91 E HA 0.493 4.845 4.350 0.003 0.000 0.272 91 E C -0.182 176.432 176.600 0.023 0.000 0.884 91 E CA -0.405 56.010 56.400 0.026 0.000 0.753 91 E CB 0.967 30.681 29.700 0.024 0.000 1.213 91 E HN 0.175 nan 8.360 nan 0.000 0.432 92 T N -1.136 113.436 114.554 0.029 0.000 2.932 92 T HA 0.340 4.692 4.350 0.003 0.000 0.312 92 T C 0.713 175.433 174.700 0.032 0.000 1.071 92 T CA -0.226 61.893 62.100 0.031 0.000 1.128 92 T CB 0.415 69.307 68.868 0.040 0.000 0.984 92 T HN 0.787 nan 8.240 nan 0.000 0.549 93 V N 5.500 125.437 119.914 0.039 0.000 2.539 93 V HA 0.112 4.234 4.120 0.003 0.000 0.300 93 V C -1.688 174.442 176.094 0.061 0.000 1.019 93 V CA -1.076 61.258 62.300 0.056 0.000 1.160 93 V CB -0.733 31.154 31.823 0.107 0.000 0.901 93 V HN 0.845 nan 8.190 nan 0.000 0.481 94 P HA 0.057 nan 4.420 nan 0.000 0.266 94 P C 1.061 178.388 177.300 0.046 0.000 1.195 94 P CA -0.038 63.086 63.100 0.040 0.000 0.768 94 P CB 0.591 32.311 31.700 0.033 0.000 0.838 95 V N 3.313 123.249 119.914 0.037 0.000 2.392 95 V HA -0.224 3.898 4.120 0.003 0.000 0.249 95 V C 2.274 178.394 176.094 0.044 0.000 1.059 95 V CA 2.367 64.689 62.300 0.037 0.000 1.051 95 V CB -1.233 30.603 31.823 0.022 0.000 0.658 95 V HN 0.552 nan 8.190 nan 0.000 0.455 96 V N -1.696 118.242 119.914 0.039 0.000 2.720 96 V HA -0.166 3.956 4.120 0.003 0.000 0.256 96 V C 1.656 177.776 176.094 0.043 0.000 1.082 96 V CA 2.179 64.502 62.300 0.039 0.000 1.101 96 V CB -0.728 31.114 31.823 0.032 0.000 0.693 96 V HN 0.498 nan 8.190 nan 0.000 0.479 97 D N 0.047 120.476 120.400 0.048 0.000 2.360 97 D HA 0.291 4.933 4.640 0.003 0.000 0.210 97 D C 0.780 177.120 176.300 0.067 0.000 1.047 97 D CA 0.058 54.091 54.000 0.055 0.000 0.854 97 D CB 0.144 40.976 40.800 0.054 0.000 0.936 97 D HN 0.420 nan 8.370 nan 0.000 0.514 98 L N 1.950 123.212 121.223 0.065 0.000 2.453 98 L HA 0.031 4.373 4.340 0.003 0.000 0.272 98 L C 0.484 177.381 176.870 0.045 0.000 1.182 98 L CA -0.271 54.601 54.840 0.054 0.000 0.858 98 L CB 0.443 42.522 42.059 0.033 0.000 1.120 98 L HN -0.218 nan 8.230 nan 0.000 0.474 99 D N 2.635 123.056 120.400 0.035 0.000 2.548 99 D HA -0.060 4.582 4.640 0.003 0.000 0.231 99 D C 1.152 177.486 176.300 0.056 0.000 1.142 99 D CA 0.717 54.747 54.000 0.051 0.000 0.866 99 D CB 1.141 41.978 40.800 0.061 0.000 1.190 99 D HN 0.747 nan 8.370 nan 0.000 0.469 100 G N 2.245 111.085 108.800 0.066 0.000 2.503 100 G HA2 -0.308 3.654 3.960 0.003 0.000 0.221 100 G HA3 -0.308 3.654 3.960 0.003 0.000 0.221 100 G C 0.947 175.896 174.900 0.083 0.000 1.131 100 G CA 1.176 46.316 45.100 0.067 0.000 0.756 100 G HN 0.606 nan 8.290 nan 0.000 0.572 101 D N 0.023 120.488 120.400 0.108 0.000 2.340 101 D HA 0.012 4.655 4.640 0.003 0.000 0.220 101 D C 1.920 178.382 176.300 0.270 0.000 1.039 101 D CA -0.036 54.057 54.000 0.154 0.000 0.866 101 D CB -0.074 40.828 40.800 0.169 0.000 0.913 101 D HN 0.331 nan 8.370 nan 0.000 0.523 102 I N 0.400 121.101 120.570 0.219 0.000 2.852 102 I HA -0.038 4.134 4.170 0.003 0.000 0.264 102 I C 2.139 178.435 176.117 0.299 0.000 1.179 102 I CA 0.109 61.591 61.300 0.304 0.000 1.480 102 I CB -0.489 37.425 38.000 -0.144 0.000 1.111 102 I HN 0.041 nan 8.210 nan 0.000 0.441 103 I N 2.189 122.864 120.570 0.175 0.000 2.194 103 I HA -0.186 3.987 4.170 0.003 0.000 0.246 103 I C -0.167 176.115 176.117 0.276 0.000 1.093 103 I CA 1.828 63.247 61.300 0.197 0.000 1.355 103 I CB -2.532 35.578 38.000 0.184 0.000 1.046 103 I HN 0.140 nan 8.210 nan 0.000 0.413 104 P HA -0.141 nan 4.420 nan 0.000 0.221 104 P C 1.416 178.707 177.300 -0.015 0.000 1.145 104 P CA 1.249 64.340 63.100 -0.014 0.000 0.795 104 P CB -0.200 31.260 31.700 -0.399 0.000 0.775 105 F N -1.753 118.381 119.950 0.306 0.000 2.804 105 F HA 0.127 4.656 4.527 0.003 0.000 0.303 105 F C 1.750 177.680 175.800 0.216 0.000 1.154 105 F CA 0.474 58.654 58.000 0.299 0.000 1.401 105 F CB -0.866 38.390 39.000 0.426 0.000 1.106 105 F HN -0.140 nan 8.300 nan 0.000 0.568 106 L N -1.503 119.843 121.223 0.205 0.000 2.529 106 L HA 0.100 4.442 4.340 0.003 0.000 0.223 106 L C 0.001 176.713 176.870 -0.263 0.000 1.113 106 L CA 0.113 54.906 54.840 -0.078 0.000 0.861 106 L CB -0.149 41.730 42.059 -0.299 0.000 1.012 106 L HN -0.090 nan 8.230 nan 0.000 0.461 107 F N 0.146 120.141 119.950 0.074 0.000 2.399 107 F HA 0.407 4.936 4.527 0.003 0.000 0.328 107 F C -1.860 173.962 175.800 0.036 0.000 1.084 107 F CA -2.835 55.183 58.000 0.031 0.000 1.053 107 F CB 0.208 39.200 39.000 -0.013 0.000 1.209 107 F HN -0.281 nan 8.300 nan 0.000 0.502 108 P HA 0.214 nan 4.420 nan 0.000 0.272 108 P C -0.937 176.412 177.300 0.081 0.000 1.230 108 P CA -0.298 62.864 63.100 0.104 0.000 0.788 108 P CB 0.959 32.694 31.700 0.057 0.000 0.949 109 S N 0.121 115.839 115.700 0.031 0.000 2.732 109 S HA 0.511 4.983 4.470 0.003 0.000 0.293 109 S C 0.988 175.512 174.600 -0.126 0.000 1.159 109 S CA -0.705 57.483 58.200 -0.020 0.000 0.847 109 S CB 1.651 64.873 63.200 0.037 0.000 1.169 109 S HN 0.244 nan 8.310 nan 0.000 0.501 110 R N 0.357 120.712 120.500 -0.242 0.000 2.113 110 R HA -0.117 4.225 4.340 0.003 0.000 0.244 110 R C 0.879 176.832 176.300 -0.578 0.000 1.142 110 R CA 2.240 58.048 56.100 -0.487 0.000 0.953 110 R CB -1.310 28.541 30.300 -0.747 0.000 0.860 110 R HN 0.806 nan 8.270 nan 0.000 0.438 111 Y N -1.902 118.251 120.300 -0.244 0.000 2.468 111 Y HA 0.285 4.836 4.550 0.003 0.000 0.268 111 Y C 0.029 175.770 175.900 -0.264 0.000 1.177 111 Y CA -0.600 57.264 58.100 -0.393 0.000 1.265 111 Y CB 0.391 38.227 38.460 -1.040 0.000 1.103 111 Y HN -0.012 nan 8.280 nan 0.000 0.522 112 C N 1.146 120.426 119.300 -0.034 0.000 3.328 112 C HA 0.302 4.764 4.460 0.003 0.000 0.230 112 C C -0.020 174.994 174.990 0.040 0.000 1.232 112 C CA -1.113 57.936 59.018 0.051 0.000 1.431 112 C CB -0.784 27.018 27.740 0.103 0.000 1.818 112 C HN 0.258 nan 8.230 nan 0.000 0.484 113 Q N 0.821 120.646 119.800 0.040 0.000 3.184 113 Q HA 0.095 4.437 4.340 0.003 0.000 0.288 113 Q C 1.495 177.516 176.000 0.035 0.000 1.412 113 Q CA -0.103 55.697 55.803 -0.005 0.000 0.991 113 Q CB 0.135 28.815 28.738 -0.097 0.000 1.688 113 Q HN 0.836 nan 8.270 nan 0.000 0.554 114 S N 0.053 115.779 115.700 0.044 0.000 2.419 114 S HA -0.209 4.263 4.470 0.003 0.000 0.233 114 S C 1.403 176.020 174.600 0.029 0.000 1.016 114 S CA 1.209 59.438 58.200 0.048 0.000 0.974 114 S CB -0.116 63.110 63.200 0.042 0.000 0.786 114 S HN 0.681 nan 8.310 nan 0.000 0.492 115 D N 1.723 122.128 120.400 0.009 0.000 2.350 115 D HA -0.120 4.522 4.640 0.003 0.000 0.216 115 D C 1.323 177.616 176.300 -0.012 0.000 0.968 115 D CA 0.762 54.759 54.000 -0.005 0.000 0.894 115 D CB -0.292 40.502 40.800 -0.009 0.000 0.909 115 D HN 0.467 nan 8.370 nan 0.000 0.520 116 K N -0.267 120.126 120.400 -0.013 0.000 2.374 116 K HA 0.254 4.576 4.320 0.003 0.000 0.196 116 K C 1.193 177.875 176.600 0.138 0.000 1.023 116 K CA -0.046 56.246 56.287 0.009 0.000 1.103 116 K CB 0.847 33.238 32.500 -0.182 0.000 0.848 116 K HN 0.170 nan 8.250 nan 0.000 0.528 117 L N 0.333 121.623 121.223 0.112 0.000 3.069 117 L HA 0.144 4.486 4.340 0.003 0.000 0.271 117 L C 1.461 178.374 176.870 0.072 0.000 1.201 117 L CA -0.031 54.878 54.840 0.114 0.000 1.015 117 L CB 0.369 42.502 42.059 0.123 0.000 1.371 117 L HN 0.049 nan 8.230 nan 0.000 0.574 118 Q N 0.580 120.414 119.800 0.056 0.000 2.061 118 Q HA -0.202 4.141 4.340 0.003 0.000 0.204 118 Q C 1.795 177.836 176.000 0.069 0.000 0.984 118 Q CA 1.546 57.378 55.803 0.048 0.000 0.846 118 Q CB 0.038 28.785 28.738 0.015 0.000 0.902 118 Q HN 0.399 nan 8.270 nan 0.000 0.421 119 K N 0.604 121.036 120.400 0.055 0.000 2.057 119 K HA -0.109 4.213 4.320 0.003 0.000 0.206 119 K C 2.191 178.830 176.600 0.064 0.000 1.050 119 K CA 0.794 57.122 56.287 0.069 0.000 0.935 119 K CB -0.224 32.301 32.500 0.043 0.000 0.715 119 K HN 0.184 nan 8.250 nan 0.000 0.439 120 L N 0.840 122.077 121.223 0.023 0.000 2.012 120 L HA -0.207 4.135 4.340 0.003 0.000 0.210 120 L C 2.367 179.189 176.870 -0.081 0.000 1.073 120 L CA 1.662 56.473 54.840 -0.048 0.000 0.748 120 L CB -0.362 41.663 42.059 -0.057 0.000 0.891 120 L HN 0.120 nan 8.230 nan 0.000 0.431 121 A N -1.060 121.773 122.820 0.022 0.000 1.902 121 A HA -0.306 4.016 4.320 0.003 0.000 0.217 121 A C 2.172 179.831 177.584 0.125 0.000 1.181 121 A CA 1.874 53.985 52.037 0.124 0.000 0.623 121 A CB -1.146 17.949 19.000 0.159 0.000 0.818 121 A HN 0.678 nan 8.150 nan 0.000 0.443 122 Y N 0.716 121.012 120.300 -0.006 0.000 2.200 122 Y HA -0.135 4.417 4.550 0.003 0.000 0.290 122 Y C 2.232 178.087 175.900 -0.074 0.000 1.137 122 Y CA 2.053 60.144 58.100 -0.015 0.000 1.163 122 Y CB -0.086 38.366 38.460 -0.013 0.000 0.988 122 Y HN 0.187 nan 8.280 nan 0.000 0.518 123 K N -0.107 120.232 120.400 -0.102 0.000 2.147 123 K HA -0.158 4.164 4.320 0.003 0.000 0.205 123 K C 1.744 178.125 176.600 -0.365 0.000 1.049 123 K CA 1.472 57.629 56.287 -0.217 0.000 0.936 123 K CB -0.048 32.383 32.500 -0.116 0.000 0.722 123 K HN 0.422 nan 8.250 nan 0.000 0.446 124 E N -0.599 119.294 120.200 -0.513 0.000 2.140 124 E HA -0.004 4.348 4.350 0.003 0.000 0.191 124 E C 1.289 177.319 176.600 -0.950 0.000 0.973 124 E CA 0.932 56.780 56.400 -0.920 0.000 0.829 124 E CB 0.163 28.899 29.700 -1.606 0.000 0.781 124 E HN 0.277 nan 8.360 nan 0.000 0.466 125 F N -1.275 118.543 119.950 -0.219 0.000 2.798 125 F HA 0.328 4.857 4.527 0.003 0.000 0.328 125 F C 1.911 177.604 175.800 -0.179 0.000 1.098 125 F CA 0.008 57.906 58.000 -0.170 0.000 1.172 125 F CB 0.062 38.980 39.000 -0.136 0.000 1.072 125 F HN -0.032 nan 8.300 nan 0.000 0.555 126 G N 0.421 109.108 108.800 -0.189 0.000 2.559 126 G HA2 -0.125 3.837 3.960 0.003 0.000 0.216 126 G HA3 -0.125 3.837 3.960 0.003 0.000 0.216 126 G C 1.745 176.512 174.900 -0.222 0.000 1.126 126 G CA 0.551 45.485 45.100 -0.277 0.000 0.778 126 G HN -0.011 nan 8.290 nan 0.000 0.543 127 K N 0.085 120.357 120.400 -0.213 0.000 2.365 127 K HA 0.183 4.505 4.320 0.003 0.000 0.197 127 K C 0.794 177.377 176.600 -0.029 0.000 1.042 127 K CA -0.171 56.049 56.287 -0.112 0.000 0.987 127 K CB 0.174 32.603 32.500 -0.119 0.000 0.779 127 K HN 0.333 nan 8.250 nan 0.000 0.484 128 I N 2.180 122.749 120.570 -0.002 0.000 2.494 128 I HA -0.059 4.113 4.170 0.003 0.000 0.289 128 I C 1.878 178.014 176.117 0.032 0.000 1.106 128 I CA 0.030 61.346 61.300 0.027 0.000 1.369 128 I CB 1.078 39.108 38.000 0.050 0.000 1.410 128 I HN 0.201 nan 8.210 nan 0.000 0.523 129 E N 5.800 126.019 120.200 0.032 0.000 2.072 129 E HA -0.145 4.207 4.350 0.003 0.000 0.190 129 E C 1.113 177.737 176.600 0.041 0.000 0.982 129 E CA 0.805 57.226 56.400 0.036 0.000 0.803 129 E CB -0.121 29.598 29.700 0.032 0.000 0.755 129 E HN 0.701 nan 8.360 nan 0.000 0.453 130 N N 0.793 119.521 118.700 0.047 0.000 2.470 130 N HA 0.066 4.808 4.740 0.003 0.000 0.268 130 N C 1.175 176.722 175.510 0.062 0.000 1.136 130 N CA 0.262 53.348 53.050 0.061 0.000 0.961 130 N CB 1.720 40.256 38.487 0.081 0.000 1.067 130 N HN 0.076 nan 8.380 nan 0.000 0.468 131 V N 4.917 124.871 119.914 0.066 0.000 2.287 131 V HA -0.271 3.851 4.120 0.003 0.000 0.248 131 V C 1.858 177.993 176.094 0.069 0.000 1.053 131 V CA 1.658 63.991 62.300 0.056 0.000 1.027 131 V CB -1.082 30.773 31.823 0.054 0.000 0.646 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 Y N 1.356 121.666 120.300 0.017 0.000 2.128 132 Y HA -0.265 4.287 4.550 0.004 0.000 0.284 132 Y C 2.750 178.667 175.900 0.029 0.000 1.154 132 Y CA 1.981 60.112 58.100 0.052 0.000 1.149 132 Y CB -0.387 38.086 38.460 0.021 0.000 0.976 132 Y HN 0.194 nan 8.280 nan 0.000 0.505 133 S N 0.069 115.781 115.700 0.020 0.000 2.383 133 S HA -0.229 4.243 4.470 0.003 0.000 0.229 133 S C 1.952 176.479 174.600 -0.121 0.000 1.030 133 S CA 1.614 59.780 58.200 -0.057 0.000 1.002 133 S CB -0.343 62.892 63.200 0.058 0.000 0.829 133 S HN 0.489 nan 8.310 nan 0.000 0.467 134 K N 1.100 121.443 120.400 -0.095 0.000 2.025 134 K HA -0.032 4.290 4.320 0.003 0.000 0.207 134 K C 1.823 178.262 176.600 -0.268 0.000 1.049 134 K CA 1.171 57.392 56.287 -0.110 0.000 0.933 134 K CB -0.194 32.277 32.500 -0.049 0.000 0.714 134 K HN 0.148 nan 8.250 nan 0.000 0.438 135 V N 1.384 121.096 119.914 -0.337 0.000 2.427 135 V HA -0.203 3.919 4.120 0.003 0.000 0.248 135 V C 2.218 177.942 176.094 -0.617 0.000 1.051 135 V CA 1.340 63.312 62.300 -0.546 0.000 1.048 135 V CB -0.436 30.939 31.823 -0.748 0.000 0.666 135 V HN 0.337 nan 8.190 nan 0.000 0.456 136 L N 0.907 121.818 121.223 -0.519 0.000 2.093 136 L HA -0.040 4.302 4.340 0.003 0.000 0.208 136 L C 2.453 179.262 176.870 -0.102 0.000 1.085 136 L CA 2.205 56.882 54.840 -0.272 0.000 0.755 136 L CB -0.889 40.955 42.059 -0.358 0.000 0.904 136 L HN 0.225 nan 8.230 nan 0.000 0.435 137 A N -0.408 122.343 122.820 -0.114 0.000 1.902 137 A HA -0.181 4.141 4.320 0.003 0.000 0.217 137 A C 2.274 179.850 177.584 -0.013 0.000 1.181 137 A CA 1.948 54.004 52.037 0.033 0.000 0.623 137 A CB -0.808 18.264 19.000 0.120 0.000 0.818 137 A HN 0.478 nan 8.150 nan 0.000 0.443 138 I N -0.451 119.845 120.570 -0.458 0.000 2.127 138 I HA -0.268 3.904 4.170 0.003 0.000 0.241 138 I C 2.627 178.735 176.117 -0.015 0.000 1.075 138 I CA 1.938 62.855 61.300 -0.638 0.000 1.334 138 I CB -0.565 37.014 38.000 -0.701 0.000 1.040 138 I HN 0.265 nan 8.210 nan 0.000 0.405 139 T N -0.181 114.399 114.554 0.044 0.000 2.746 139 T HA -0.169 4.183 4.350 0.003 0.000 0.267 139 T C 1.503 176.392 174.700 0.314 0.000 1.039 139 T CA 1.463 63.714 62.100 0.252 0.000 1.142 139 T CB -0.264 68.777 68.868 0.288 0.000 0.866 139 T HN 0.296 nan 8.240 nan 0.000 0.444 140 D N -0.252 120.308 120.400 0.266 0.000 2.144 140 D HA -0.046 4.597 4.640 0.003 0.000 0.200 140 D C 1.571 178.072 176.300 0.336 0.000 0.978 140 D CA 0.554 54.730 54.000 0.293 0.000 0.833 140 D CB -0.300 40.635 40.800 0.225 0.000 0.961 140 D HN 0.509 nan 8.370 nan 0.000 0.470 141 W N 1.483 122.904 121.300 0.203 0.000 2.358 141 W HA -0.101 4.561 4.660 0.003 0.000 0.303 141 W C 2.033 178.645 176.519 0.154 0.000 1.208 141 W CA 1.115 58.589 57.345 0.216 0.000 1.274 141 W CB -0.268 29.419 29.460 0.379 0.000 1.138 141 W HN -0.136 nan 8.180 nan 0.000 0.515 142 I N -0.698 120.105 120.570 0.388 0.000 2.179 142 I HA -0.346 3.826 4.170 0.003 0.000 0.242 142 I C 2.327 178.446 176.117 0.003 0.000 1.088 142 I CA 1.685 63.061 61.300 0.127 0.000 1.357 142 I CB -1.035 37.077 38.000 0.186 0.000 1.051 142 I HN 0.013 nan 8.210 nan 0.000 0.409 143 Y N 2.092 122.481 120.300 0.147 0.000 2.114 143 Y HA -0.323 4.229 4.550 0.004 0.000 0.282 143 Y C 2.081 178.017 175.900 0.060 0.000 1.165 143 Y CA 2.188 60.420 58.100 0.219 0.000 1.148 143 Y CB -0.585 38.003 38.460 0.213 0.000 0.972 143 Y HN 0.219 nan 8.280 nan 0.000 0.504 144 N N -0.794 117.850 118.700 -0.093 0.000 2.446 144 N HA -0.043 4.699 4.740 0.003 0.000 0.179 144 N C 0.482 175.765 175.510 -0.378 0.000 1.054 144 N CA 0.925 53.843 53.050 -0.221 0.000 0.905 144 N CB 0.014 38.457 38.487 -0.073 0.000 0.973 144 N HN 0.428 nan 8.380 nan 0.000 0.448 145 N N -1.038 117.325 118.700 -0.562 0.000 2.166 145 N HA 0.150 4.892 4.740 0.003 0.000 0.213 145 N C -1.271 173.928 175.510 -0.520 0.000 1.222 145 N CA -0.010 52.625 53.050 -0.693 0.000 0.900 145 N CB 1.607 39.255 38.487 -1.399 0.000 1.055 145 N HN -0.146 nan 8.380 nan 0.000 0.515 146 V N 1.183 120.842 119.914 -0.425 0.000 2.448 146 V HA 0.278 4.400 4.120 0.003 0.000 0.295 146 V C -0.150 175.882 176.094 -0.103 0.000 1.025 146 V CA -0.897 61.212 62.300 -0.319 0.000 0.859 146 V CB 2.101 33.580 31.823 -0.573 0.000 0.988 146 V HN 0.092 nan 8.190 nan 0.000 0.431 147 E N 2.259 122.449 120.200 -0.017 0.000 2.331 147 E HA 0.217 4.569 4.350 0.003 0.000 0.272 147 E C -1.315 175.449 176.600 0.273 0.000 1.036 147 E CA -0.432 56.020 56.400 0.088 0.000 0.864 147 E CB 1.173 30.888 29.700 0.025 0.000 1.035 147 E HN 0.639 nan 8.360 nan 0.000 0.408 148 Y N 4.502 124.918 120.300 0.194 0.000 2.504 148 Y HA 0.267 4.820 4.550 0.004 0.000 0.351 148 Y C -0.604 175.338 175.900 0.070 0.000 0.988 148 Y CA -0.086 58.097 58.100 0.139 0.000 1.239 148 Y CB 0.113 38.542 38.460 -0.052 0.000 1.128 148 Y HN 0.343 nan 8.280 nan 0.000 0.525 149 I N 5.338 125.829 120.570 -0.132 0.000 2.476 149 I HA 0.131 4.303 4.170 0.003 0.000 0.281 149 I C -0.183 175.862 176.117 -0.121 0.000 1.040 149 I CA -0.824 60.445 61.300 -0.051 0.000 1.094 149 I CB 1.622 39.616 38.000 -0.010 0.000 1.219 149 I HN 0.449 nan 8.210 nan 0.000 0.450 150 S N 4.580 120.247 115.700 -0.055 0.000 2.563 150 S HA 0.233 4.705 4.470 0.003 0.000 0.294 150 S C 1.347 175.932 174.600 -0.025 0.000 1.279 150 S CA 1.146 59.324 58.200 -0.036 0.000 1.069 150 S CB 0.289 63.507 63.200 0.031 0.000 0.828 150 S HN 1.180 nan 8.310 nan 0.000 0.497 151 G N 3.072 111.856 108.800 -0.027 0.000 2.162 151 G HA2 -0.310 3.652 3.960 0.003 0.000 0.260 151 G HA3 -0.310 3.652 3.960 0.003 0.000 0.260 151 G C 0.813 175.707 174.900 -0.011 0.000 0.976 151 G CA 0.909 46.003 45.100 -0.011 0.000 0.655 151 G HN 1.643 nan 8.290 nan 0.000 0.533 152 S N -0.919 114.768 115.700 -0.023 0.000 2.562 152 S HA 0.396 4.869 4.470 0.003 0.000 0.221 152 S C 1.034 175.633 174.600 -0.002 0.000 0.975 152 S CA 1.374 59.566 58.200 -0.013 0.000 0.918 152 S CB 0.147 63.335 63.200 -0.019 0.000 0.772 152 S HN 1.775 nan 8.310 nan 0.000 0.531 153 T N -0.103 114.450 114.554 -0.002 0.000 2.838 153 T HA 0.722 5.074 4.350 0.003 0.000 0.292 153 T C -1.003 173.706 174.700 0.015 0.000 1.113 153 T CA -0.829 61.279 62.100 0.014 0.000 1.008 153 T CB 1.703 70.584 68.868 0.021 0.000 1.259 153 T HN 0.410 nan 8.240 nan 0.000 0.520 154 N N -1.305 117.410 118.700 0.025 0.000 3.278 154 N HA 0.392 5.134 4.740 0.003 0.000 0.307 154 N C 0.919 176.439 175.510 0.016 0.000 1.551 154 N CA -0.299 52.764 53.050 0.022 0.000 0.794 154 N CB 0.479 38.982 38.487 0.027 0.000 1.770 154 N HN 0.652 nan 8.380 nan 0.000 0.612 155 S N -1.675 114.034 115.700 0.014 0.000 2.515 155 S HA -0.116 4.356 4.470 0.003 0.000 0.231 155 S C 1.008 175.635 174.600 0.046 0.000 0.987 155 S CA 0.707 58.899 58.200 -0.014 0.000 0.936 155 S CB -0.567 62.636 63.200 0.005 0.000 0.766 155 S HN 0.595 nan 8.310 nan 0.000 0.528 156 Q N 0.965 120.830 119.800 0.108 0.000 2.398 156 Q HA 0.111 4.453 4.340 0.003 0.000 0.204 156 Q C -0.004 176.131 176.000 0.226 0.000 0.932 156 Q CA 0.428 56.351 55.803 0.201 0.000 0.916 156 Q CB -0.033 28.775 28.738 0.117 0.000 1.024 156 Q HN 0.469 nan 8.270 nan 0.000 0.504 157 T N 1.679 116.316 114.554 0.138 0.000 2.928 157 T HA 0.144 4.496 4.350 0.003 0.000 0.305 157 T C 0.253 175.081 174.700 0.213 0.000 1.035 157 T CA -0.140 62.045 62.100 0.142 0.000 1.145 157 T CB 0.824 69.748 68.868 0.093 0.000 0.963 157 T HN 0.219 nan 8.240 nan 0.000 0.545 158 S N 1.460 117.297 115.700 0.229 0.000 2.715 158 S HA 0.733 5.205 4.470 0.003 0.000 0.307 158 S C 1.565 176.292 174.600 0.211 0.000 1.119 158 S CA -0.525 57.824 58.200 0.248 0.000 0.937 158 S CB 1.412 64.743 63.200 0.218 0.000 1.150 158 S HN 0.664 nan 8.310 nan 0.000 0.521 159 A N 0.612 123.557 122.820 0.208 0.000 1.917 159 A HA -0.036 4.286 4.320 0.003 0.000 0.219 159 A C 1.787 179.481 177.584 0.184 0.000 1.182 159 A CA 1.809 53.960 52.037 0.190 0.000 0.633 159 A CB -1.260 17.846 19.000 0.177 0.000 0.819 159 A HN 0.905 nan 8.150 nan 0.000 0.448 160 F N 1.206 121.189 119.950 0.056 0.000 2.216 160 F HA -0.172 4.356 4.527 0.003 0.000 0.300 160 F C 1.799 177.627 175.800 0.046 0.000 1.085 160 F CA 1.916 59.941 58.000 0.041 0.000 1.326 160 F CB -0.085 38.929 39.000 0.025 0.000 1.027 160 F HN 0.286 nan 8.300 nan 0.000 0.497 161 D N -0.895 119.575 120.400 0.117 0.000 2.103 161 D HA -0.129 4.513 4.640 0.003 0.000 0.199 161 D C 2.231 178.520 176.300 -0.017 0.000 0.978 161 D CA 1.960 55.977 54.000 0.028 0.000 0.829 161 D CB -0.788 40.066 40.800 0.089 0.000 0.981 161 D HN 0.240 nan 8.370 nan 0.000 0.464 162 T N 1.346 115.916 114.554 0.026 0.000 2.867 162 T HA -0.110 4.242 4.350 0.003 0.000 0.268 162 T C 1.961 176.659 174.700 -0.004 0.000 1.057 162 T CA 0.198 62.304 62.100 0.010 0.000 1.136 162 T CB -0.135 68.750 68.868 0.029 0.000 0.874 162 T HN 0.026 nan 8.240 nan 0.000 0.466 163 I N 2.172 122.736 120.570 -0.009 0.000 2.454 163 I HA -0.139 4.033 4.170 0.003 0.000 0.254 163 I C 2.337 178.452 176.117 -0.003 0.000 1.156 163 I CA 1.346 62.662 61.300 0.025 0.000 1.433 163 I CB -0.312 37.665 38.000 -0.038 0.000 1.082 163 I HN 0.368 nan 8.210 nan 0.000 0.432 164 T N -4.454 110.050 114.554 -0.084 0.000 3.018 164 T HA 0.130 4.482 4.350 0.003 0.000 0.246 164 T C 1.686 176.360 174.700 -0.044 0.000 1.026 164 T CA 0.207 62.263 62.100 -0.073 0.000 1.081 164 T CB -0.309 68.480 68.868 -0.131 0.000 0.970 164 T HN 0.314 nan 8.240 nan 0.000 0.475 165 E N 1.088 121.264 120.200 -0.041 0.000 2.107 165 E HA 0.040 4.392 4.350 0.003 0.000 0.191 165 E C 0.389 176.970 176.600 -0.033 0.000 0.982 165 E CA 0.090 56.473 56.400 -0.028 0.000 0.809 165 E CB 0.058 29.749 29.700 -0.014 0.000 0.756 165 E HN 0.100 nan 8.360 nan 0.000 0.459 166 R N -1.332 119.142 120.500 -0.044 0.000 3.770 166 R HA -0.168 4.174 4.340 0.003 0.000 0.305 166 R C -0.844 175.413 176.300 -0.072 0.000 1.184 166 R CA 0.961 57.014 56.100 -0.078 0.000 0.823 166 R CB -2.662 27.589 30.300 -0.082 0.000 1.285 166 R HN 0.226 nan 8.270 nan 0.000 0.499 167 A N -1.071 121.723 122.820 -0.044 0.000 2.549 167 A HA 0.888 5.210 4.320 0.003 0.000 0.297 167 A C 0.238 177.831 177.584 0.014 0.000 1.061 167 A CA 0.169 52.201 52.037 -0.008 0.000 0.690 167 A CB 2.384 21.380 19.000 -0.008 0.000 1.287 167 A HN 0.685 nan 8.150 nan 0.000 0.402 168 G N -0.866 107.973 108.800 0.065 0.000 2.321 168 G HA2 0.675 4.637 3.960 0.003 0.000 0.296 168 G HA3 0.675 4.637 3.960 0.003 0.000 0.296 168 G C -0.746 174.088 174.900 -0.111 0.000 1.287 168 G CA 0.411 45.544 45.100 0.054 0.000 0.846 168 G HN 2.046 nan 8.290 nan 0.000 0.508 169 V N -2.686 117.137 119.914 -0.150 0.000 3.240 169 V HA 0.557 4.679 4.120 0.003 0.000 0.306 169 V C 2.173 178.245 176.094 -0.035 0.000 1.227 169 V CA 0.243 62.248 62.300 -0.492 0.000 1.047 169 V CB 0.636 32.263 31.823 -0.326 0.000 1.203 169 V HN 1.886 nan 8.190 nan 0.000 0.471 170 C N -0.875 118.474 119.300 0.082 0.000 2.413 170 C HA -0.086 4.376 4.460 0.003 0.000 0.277 170 C C 2.688 177.728 174.990 0.084 0.000 1.265 170 C CA 1.585 60.660 59.018 0.095 0.000 1.752 170 C CB -1.606 26.098 27.740 -0.061 0.000 1.998 170 C HN 1.068 nan 8.230 nan 0.000 0.489 171 R N 1.510 122.035 120.500 0.041 0.000 2.103 171 R HA -0.167 4.175 4.340 0.003 0.000 0.242 171 R C 1.830 178.112 176.300 -0.030 0.000 1.142 171 R CA 2.423 58.520 56.100 -0.005 0.000 0.960 171 R CB -0.522 29.776 30.300 -0.004 0.000 0.858 171 R HN 0.629 nan 8.270 nan 0.000 0.439 172 D N -0.492 119.989 120.400 0.135 0.000 2.149 172 D HA -0.132 4.510 4.640 0.003 0.000 0.201 172 D C 1.798 178.263 176.300 0.274 0.000 0.972 172 D CA 0.956 55.083 54.000 0.212 0.000 0.835 172 D CB -0.241 40.672 40.800 0.189 0.000 0.966 172 D HN 0.205 nan 8.370 nan 0.000 0.476 173 F N 2.031 122.041 119.950 0.101 0.000 2.134 173 F HA -0.096 4.432 4.527 0.003 0.000 0.299 173 F C 2.591 178.487 175.800 0.159 0.000 1.097 173 F CA 0.729 58.827 58.000 0.164 0.000 1.264 173 F CB -0.781 38.358 39.000 0.233 0.000 1.001 173 F HN -0.088 nan 8.300 nan 0.000 0.479 174 A N -0.584 122.434 122.820 0.329 0.000 1.858 174 A HA -0.208 4.114 4.320 0.003 0.000 0.216 174 A C 2.100 179.798 177.584 0.191 0.000 1.190 174 A CA 1.806 54.003 52.037 0.266 0.000 0.617 174 A CB -1.054 18.049 19.000 0.171 0.000 0.827 174 A HN 0.384 nan 8.150 nan 0.000 0.443 175 H N -1.001 118.225 119.070 0.259 0.000 2.352 175 H HA -0.111 4.447 4.556 0.003 0.000 0.299 175 H C 2.023 177.391 175.328 0.067 0.000 1.097 175 H CA 1.749 57.901 56.048 0.175 0.000 1.311 175 H CB -0.584 29.278 29.762 0.167 0.000 1.377 175 H HN 0.403 nan 8.280 nan 0.000 0.504 176 L N 0.592 121.917 121.223 0.171 0.000 2.056 176 L HA 0.015 4.357 4.340 0.003 0.000 0.207 176 L C 2.492 179.320 176.870 -0.070 0.000 1.078 176 L CA 1.843 56.725 54.840 0.071 0.000 0.749 176 L CB -1.002 41.096 42.059 0.063 0.000 0.901 176 L HN 0.261 nan 8.230 nan 0.000 0.433 177 G N -0.276 108.383 108.800 -0.234 0.000 2.418 177 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 177 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 177 G C 1.651 176.065 174.900 -0.810 0.000 1.158 177 G CA 1.161 45.857 45.100 -0.673 0.000 0.771 177 G HN 0.461 nan 8.290 nan 0.000 0.545 178 I N 1.357 121.547 120.570 -0.633 0.000 2.179 178 I HA -0.182 3.990 4.170 0.003 0.000 0.242 178 I C 3.312 179.398 176.117 -0.052 0.000 1.088 178 I CA 1.076 62.242 61.300 -0.223 0.000 1.357 178 I CB -0.232 37.817 38.000 0.081 0.000 1.051 178 I HN 0.243 nan 8.210 nan 0.000 0.409 179 A N 0.807 123.624 122.820 -0.006 0.000 1.902 179 A HA -0.170 4.152 4.320 0.003 0.000 0.217 179 A C 2.296 179.886 177.584 0.010 0.000 1.181 179 A CA 1.495 53.556 52.037 0.039 0.000 0.623 179 A CB -0.897 18.151 19.000 0.080 0.000 0.818 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 L N -0.945 120.254 121.223 -0.041 0.000 2.093 180 L HA -0.231 4.111 4.340 0.003 0.000 0.208 180 L C 2.748 179.579 176.870 -0.066 0.000 1.085 180 L CA 1.139 55.949 54.840 -0.050 0.000 0.755 180 L CB -0.716 41.282 42.059 -0.103 0.000 0.904 180 L HN 0.495 nan 8.230 nan 0.000 0.435 181 C N -0.096 119.149 119.300 -0.091 0.000 2.413 181 C HA -0.159 4.303 4.460 0.003 0.000 0.277 181 C C 2.923 177.930 174.990 0.028 0.000 1.228 181 C CA 0.754 59.757 59.018 -0.026 0.000 1.731 181 C CB -0.958 26.810 27.740 0.048 0.000 2.042 181 C HN 0.441 nan 8.230 nan 0.000 0.468 182 R N 0.980 121.510 120.500 0.049 0.000 2.120 182 R HA -0.101 4.241 4.340 0.003 0.000 0.234 182 R C 2.292 178.601 176.300 0.015 0.000 1.123 182 R CA 1.467 57.596 56.100 0.048 0.000 0.975 182 R CB -0.475 29.866 30.300 0.068 0.000 0.866 182 R HN 0.572 nan 8.270 nan 0.000 0.446 183 A N 0.904 123.738 122.820 0.024 0.000 2.019 183 A HA -0.077 4.245 4.320 0.003 0.000 0.219 183 A C 1.757 179.363 177.584 0.037 0.000 1.164 183 A CA 1.031 53.086 52.037 0.029 0.000 0.644 183 A CB -0.178 18.851 19.000 0.048 0.000 0.805 183 A HN 0.198 nan 8.150 nan 0.000 0.449 184 L N -0.508 120.739 121.223 0.042 0.000 2.728 184 L HA 0.148 4.490 4.340 0.003 0.000 0.235 184 L C 0.445 177.337 176.870 0.036 0.000 1.197 184 L CA 0.067 54.942 54.840 0.058 0.000 0.992 184 L CB -0.047 42.052 42.059 0.067 0.000 1.263 184 L HN 0.248 nan 8.230 nan 0.000 0.484 185 S N 0.588 116.294 115.700 0.011 0.000 3.698 185 S HA -0.164 4.308 4.470 0.003 0.000 0.338 185 S C 0.155 174.770 174.600 0.025 0.000 1.089 185 S CA 0.530 58.726 58.200 -0.006 0.000 0.991 185 S CB -1.545 61.646 63.200 -0.014 0.000 0.909 185 S HN 0.358 nan 8.310 nan 0.000 0.485 186 I N 1.667 122.267 120.570 0.049 0.000 2.355 186 I HA 0.330 4.502 4.170 0.003 0.000 0.288 186 I C -2.347 173.854 176.117 0.141 0.000 0.999 186 I CA -2.513 58.837 61.300 0.084 0.000 1.163 186 I CB 1.692 39.735 38.000 0.071 0.000 1.316 186 I HN -0.126 nan 8.210 nan 0.000 0.454 187 P HA 0.167 nan 4.420 nan 0.000 0.265 187 P C -0.914 176.644 177.300 0.431 0.000 1.193 187 P CA -0.012 63.261 63.100 0.288 0.000 0.765 187 P CB 0.769 32.596 31.700 0.212 0.000 0.823 188 A N 3.363 126.516 122.820 0.555 0.000 2.549 188 A HA 0.789 5.111 4.320 0.003 0.000 0.297 188 A C -0.764 177.130 177.584 0.517 0.000 1.061 188 A CA -0.720 51.686 52.037 0.614 0.000 0.690 188 A CB 1.684 20.956 19.000 0.454 0.000 1.287 188 A HN 0.645 nan 8.150 nan 0.000 0.402 189 R N 0.458 121.184 120.500 0.377 0.000 2.808 189 R HA 0.638 4.981 4.340 0.003 0.000 0.272 189 R C -1.644 174.850 176.300 0.323 0.000 0.995 189 R CA -0.705 55.467 56.100 0.120 0.000 0.917 189 R CB 1.114 30.960 30.300 -0.758 0.000 1.217 189 R HN 0.643 nan 8.270 nan 0.000 0.471 190 Y N 1.699 122.123 120.300 0.207 0.000 2.309 190 Y HA 0.403 4.955 4.550 0.003 0.000 0.327 190 Y C -1.137 174.883 175.900 0.200 0.000 1.172 190 Y CA -0.476 57.773 58.100 0.247 0.000 1.280 190 Y CB 0.871 39.473 38.460 0.237 0.000 1.234 190 Y HN 0.590 nan 8.280 nan 0.000 0.512 191 F N 5.822 125.616 119.950 -0.260 0.000 2.539 191 F HA 0.523 5.052 4.527 0.003 0.000 0.318 191 F C -0.883 174.668 175.800 -0.414 0.000 1.135 191 F CA -0.451 57.405 58.000 -0.240 0.000 0.915 191 F CB 1.304 40.231 39.000 -0.121 0.000 1.176 191 F HN 0.560 nan 8.300 nan 0.000 0.440 192 T N 2.168 116.386 114.554 -0.559 0.000 2.885 192 T HA 0.963 5.315 4.350 0.003 0.000 0.285 192 T C -0.340 174.054 174.700 -0.511 0.000 1.019 192 T CA -0.502 61.366 62.100 -0.386 0.000 1.010 192 T CB 1.723 70.418 68.868 -0.288 0.000 1.022 192 T HN 1.073 nan 8.240 nan 0.000 0.466 193 G N 0.381 109.085 108.800 -0.159 0.000 2.548 193 G HA2 0.521 4.483 3.960 0.003 0.000 0.301 193 G HA3 0.521 4.483 3.960 0.003 0.000 0.301 193 G C -1.999 172.891 174.900 -0.016 0.000 1.349 193 G CA -1.023 44.016 45.100 -0.102 0.000 0.792 193 G HN 0.680 nan 8.290 nan 0.000 0.481 194 Y N 0.012 120.339 120.300 0.045 0.000 2.307 194 Y HA 0.554 5.106 4.550 0.004 0.000 0.324 194 Y C 0.796 176.660 175.900 -0.060 0.000 1.238 194 Y CA 0.507 58.612 58.100 0.010 0.000 1.280 194 Y CB 1.947 40.384 38.460 -0.039 0.000 1.248 194 Y HN 0.712 nan 8.280 nan 0.000 0.508 195 A N 3.456 126.318 122.820 0.069 0.000 2.411 195 A HA 0.443 4.765 4.320 0.003 0.000 0.285 195 A C -1.497 176.082 177.584 -0.009 0.000 1.129 195 A CA -0.605 51.408 52.037 -0.040 0.000 0.736 195 A CB 0.162 19.069 19.000 -0.155 0.000 1.186 195 A HN 0.569 nan 8.150 nan 0.000 0.445 196 F N 3.490 123.325 119.950 -0.191 0.000 2.529 196 F HA 0.359 4.888 4.527 0.003 0.000 0.365 196 F C 1.170 176.872 175.800 -0.164 0.000 1.102 196 F CA 0.452 58.355 58.000 -0.161 0.000 1.271 196 F CB 0.444 39.351 39.000 -0.155 0.000 1.120 196 F HN 0.760 nan 8.300 nan 0.000 0.579 197 K N 2.442 122.431 120.400 -0.685 0.000 3.553 197 K HA -0.244 4.078 4.320 0.003 0.000 0.303 197 K C -0.255 176.178 176.600 -0.279 0.000 1.327 197 K CA 0.689 56.619 56.287 -0.597 0.000 0.983 197 K CB -2.164 29.955 32.500 -0.635 0.000 1.275 197 K HN 0.598 nan 8.250 nan 0.000 0.453 198 L N 2.606 123.699 121.223 -0.217 0.000 2.462 198 L HA 0.246 4.588 4.340 0.003 0.000 0.272 198 L C 0.025 176.819 176.870 -0.126 0.000 1.166 198 L CA 0.689 55.421 54.840 -0.179 0.000 0.880 198 L CB 0.272 42.217 42.059 -0.190 0.000 1.142 198 L HN 0.144 nan 8.230 nan 0.000 0.473 199 N N 5.247 123.880 118.700 -0.110 0.000 2.533 199 N HA 0.443 5.185 4.740 0.003 0.000 0.289 199 N C -2.613 172.858 175.510 -0.066 0.000 1.103 199 N CA -0.931 52.072 53.050 -0.080 0.000 0.877 199 N CB 1.774 40.214 38.487 -0.078 0.000 1.419 199 N HN 0.487 nan 8.380 nan 0.000 0.517 200 P HA 0.396 nan 4.420 nan 0.000 0.278 200 P C -2.682 174.591 177.300 -0.045 0.000 1.238 200 P CA -1.049 62.028 63.100 -0.038 0.000 0.794 200 P CB -0.049 31.637 31.700 -0.025 0.000 0.955 201 P HA 0.151 nan 4.420 nan 0.000 0.268 201 P C -0.571 176.678 177.300 -0.084 0.000 1.204 201 P CA 0.587 63.654 63.100 -0.055 0.000 0.768 201 P CB 0.685 32.368 31.700 -0.027 0.000 0.842 202 D N 1.008 121.339 120.400 -0.115 0.000 2.764 202 D HA 0.317 4.959 4.640 0.003 0.000 0.293 202 D C -1.044 175.124 176.300 -0.220 0.000 1.287 202 D CA -0.535 53.364 54.000 -0.168 0.000 0.768 202 D CB 0.476 41.260 40.800 -0.027 0.000 1.288 202 D HN -0.014 nan 8.370 nan 0.000 0.426 203 F N 1.137 121.050 119.950 -0.062 0.000 2.506 203 F HA 0.337 4.866 4.527 0.003 0.000 0.351 203 F C 0.876 176.683 175.800 0.011 0.000 1.136 203 F CA 0.394 58.319 58.000 -0.126 0.000 1.298 203 F CB 0.410 39.311 39.000 -0.166 0.000 1.145 203 F HN 0.230 nan 8.300 nan 0.000 0.593 204 H N 0.536 119.658 119.070 0.085 0.000 2.679 204 H HA 0.771 5.329 4.556 0.003 0.000 0.367 204 H C -1.354 173.990 175.328 0.028 0.000 1.162 204 H CA -0.890 55.189 56.048 0.051 0.000 1.181 204 H CB 1.631 31.412 29.762 0.032 0.000 1.693 204 H HN 0.701 nan 8.280 nan 0.000 0.538 205 A N 2.388 124.929 122.820 -0.464 0.000 2.371 205 A HA 0.687 5.009 4.320 0.003 0.000 0.311 205 A C -0.506 176.828 177.584 -0.416 0.000 1.068 205 A CA 0.077 51.870 52.037 -0.407 0.000 0.744 205 A CB 0.075 18.846 19.000 -0.381 0.000 1.239 205 A HN 1.040 nan 8.150 nan 0.000 0.435 206 C N -0.329 118.868 119.300 -0.172 0.000 3.174 206 C HA 0.991 5.453 4.460 0.003 0.000 0.367 206 C C -0.809 174.322 174.990 0.235 0.000 3.462 206 C CA -0.513 58.543 59.018 0.062 0.000 1.281 206 C CB 0.296 28.060 27.740 0.040 0.000 3.899 206 C HN 1.631 nan 8.230 nan 0.000 0.452 207 F N -0.449 119.565 119.950 0.106 0.000 2.685 207 F HA 0.887 5.416 4.527 0.003 0.000 0.315 207 F C -1.053 174.902 175.800 0.259 0.000 1.126 207 F CA -0.752 57.368 58.000 0.201 0.000 0.950 207 F CB 1.179 40.334 39.000 0.258 0.000 1.360 207 F HN 0.706 nan 8.300 nan 0.000 0.469 208 E N 0.939 121.370 120.200 0.385 0.000 2.266 208 E HA 0.706 5.058 4.350 0.003 0.000 0.268 208 E C -1.404 175.646 176.600 0.751 0.000 0.879 208 E CA -1.459 55.191 56.400 0.416 0.000 0.762 208 E CB 2.370 32.304 29.700 0.390 0.000 1.199 208 E HN 0.899 nan 8.360 nan 0.000 0.422 209 A N 2.132 125.387 122.820 0.725 0.000 2.350 209 A HA 0.396 4.718 4.320 0.003 0.000 0.324 209 A C -1.645 176.159 177.584 0.367 0.000 1.118 209 A CA -0.524 51.880 52.037 0.612 0.000 0.783 209 A CB 0.574 19.860 19.000 0.475 0.000 1.236 209 A HN 0.681 nan 8.150 nan 0.000 0.457 210 Y N 2.826 123.024 120.300 -0.169 0.000 2.556 210 Y HA 0.540 5.092 4.550 0.003 0.000 0.352 210 Y C -0.580 175.188 175.900 -0.220 0.000 1.006 210 Y CA -0.309 57.425 58.100 -0.610 0.000 1.277 210 Y CB 0.114 37.918 38.460 -1.093 0.000 1.136 210 Y HN 0.461 nan 8.280 nan 0.000 0.523 211 I N 4.815 125.164 120.570 -0.368 0.000 2.418 211 I HA 0.340 4.512 4.170 0.003 0.000 0.287 211 I C 0.831 176.744 176.117 -0.340 0.000 1.008 211 I CA -0.797 60.379 61.300 -0.207 0.000 1.104 211 I CB 1.728 39.740 38.000 0.020 0.000 1.264 211 I HN 0.800 nan 8.210 nan 0.000 0.438 212 G N 4.288 112.923 108.800 -0.275 0.000 2.283 212 G HA2 -0.111 3.851 3.960 0.003 0.000 0.280 212 G HA3 -0.111 3.851 3.960 0.003 0.000 0.280 212 G C 0.951 175.658 174.900 -0.322 0.000 1.029 212 G CA 0.666 45.633 45.100 -0.221 0.000 0.840 212 G HN 1.584 nan 8.290 nan 0.000 0.505 213 G N -2.018 106.396 108.800 -0.643 0.000 2.175 213 G HA2 -0.208 3.754 3.960 0.003 0.000 0.244 213 G HA3 -0.208 3.754 3.960 0.003 0.000 0.244 213 G C -0.079 174.440 174.900 -0.635 0.000 0.982 213 G CA 0.487 45.241 45.100 -0.578 0.000 0.641 213 G HN 1.355 nan 8.290 nan 0.000 0.527 214 N N -1.090 117.131 118.700 -0.799 0.000 2.229 214 N HA 0.575 5.317 4.740 0.003 0.000 0.298 214 N C -0.916 174.364 175.510 -0.383 0.000 1.114 214 N CA -0.805 52.016 53.050 -0.382 0.000 0.776 214 N CB 1.076 39.462 38.487 -0.168 0.000 1.501 214 N HN 0.251 nan 8.380 nan 0.000 0.474 215 W N 2.227 123.577 121.300 0.084 0.000 2.388 215 W HA 0.358 5.021 4.660 0.004 0.000 0.308 215 W C -0.394 176.163 176.519 0.062 0.000 1.263 215 W CA -0.453 56.994 57.345 0.170 0.000 1.286 215 W CB 0.443 30.040 29.460 0.228 0.000 1.294 215 W HN 0.137 nan 8.180 nan 0.000 0.493 216 I N 5.691 126.424 120.570 0.271 0.000 2.354 216 I HA 0.215 4.387 4.170 0.003 0.000 0.292 216 I C 0.136 176.219 176.117 -0.057 0.000 0.989 216 I CA -1.516 59.810 61.300 0.044 0.000 1.188 216 I CB 0.934 38.951 38.000 0.028 0.000 1.342 216 I HN 0.273 nan 8.210 nan 0.000 0.457 217 I N 6.820 127.252 120.570 -0.231 0.000 2.634 217 I HA 0.218 4.390 4.170 0.003 0.000 0.284 217 I C -0.983 174.782 176.117 -0.586 0.000 1.124 217 I CA 0.780 61.886 61.300 -0.324 0.000 1.417 217 I CB 0.181 37.977 38.000 -0.339 0.000 1.396 217 I HN 0.274 nan 8.210 nan 0.000 0.571 218 F N 4.910 124.626 119.950 -0.390 0.000 2.601 218 F HA 0.418 4.947 4.527 0.003 0.000 0.309 218 F C -0.769 174.817 175.800 -0.356 0.000 1.089 218 F CA -0.838 56.933 58.000 -0.383 0.000 0.940 218 F CB 1.744 40.280 39.000 -0.772 0.000 1.273 218 F HN 0.300 nan 8.300 nan 0.000 0.450 219 D N 1.225 121.715 120.400 0.149 0.000 2.375 219 D HA 0.433 5.075 4.640 0.003 0.000 0.241 219 D C 0.079 176.599 176.300 0.368 0.000 1.361 219 D CA -0.238 53.905 54.000 0.238 0.000 0.995 219 D CB 1.686 42.578 40.800 0.153 0.000 1.312 219 D HN 0.581 nan 8.370 nan 0.000 0.576 220 A N 2.371 125.508 122.820 0.529 0.000 2.172 220 A HA -0.053 4.269 4.320 0.003 0.000 0.216 220 A C 1.903 179.904 177.584 0.695 0.000 1.154 220 A CA 1.753 54.158 52.037 0.612 0.000 0.701 220 A CB -0.527 18.871 19.000 0.664 0.000 0.789 220 A HN 0.608 nan 8.150 nan 0.000 0.465 221 T N -3.552 111.278 114.554 0.460 0.000 2.951 221 T HA -0.068 4.284 4.350 0.003 0.000 0.268 221 T C 1.058 175.890 174.700 0.220 0.000 1.073 221 T CA 0.761 62.959 62.100 0.163 0.000 1.134 221 T CB -0.385 68.412 68.868 -0.118 0.000 0.884 221 T HN 0.572 nan 8.240 nan 0.000 0.479 222 R N -0.120 120.499 120.500 0.199 0.000 3.758 222 R HA -0.133 4.210 4.340 0.003 0.000 0.299 222 R C 0.849 177.260 176.300 0.185 0.000 1.182 222 R CA 0.728 56.918 56.100 0.150 0.000 0.809 222 R CB -2.399 27.762 30.300 -0.232 0.000 1.249 222 R HN 0.447 nan 8.270 nan 0.000 0.497 223 L N 0.142 121.423 121.223 0.098 0.000 2.418 223 L HA 0.056 4.398 4.340 0.003 0.000 0.218 223 L C 0.951 177.835 176.870 0.024 0.000 1.125 223 L CA 0.676 55.506 54.840 -0.018 0.000 0.835 223 L CB 0.466 42.423 42.059 -0.170 0.000 0.953 223 L HN 0.170 nan 8.230 nan 0.000 0.454 224 V N -4.378 115.540 119.914 0.007 0.000 2.888 224 V HA 0.555 4.677 4.120 0.003 0.000 0.309 224 V C -2.806 172.896 176.094 -0.654 0.000 1.114 224 V CA -2.291 59.871 62.300 -0.229 0.000 0.940 224 V CB 1.631 33.205 31.823 -0.415 0.000 1.021 224 V HN -0.181 nan 8.190 nan 0.000 0.426 225 P HA 0.249 nan 4.420 nan 0.000 0.268 225 P C 0.958 177.901 177.300 -0.596 0.000 1.204 225 P CA -0.016 62.401 63.100 -1.138 0.000 0.768 225 P CB 1.114 32.573 31.700 -0.402 0.000 0.842 226 L N 2.118 122.958 121.223 -0.639 0.000 2.201 226 L HA -0.149 4.193 4.340 0.003 0.000 0.212 226 L C 1.934 178.640 176.870 -0.275 0.000 1.105 226 L CA 1.292 55.879 54.840 -0.422 0.000 0.775 226 L CB -0.797 40.952 42.059 -0.517 0.000 0.913 226 L HN 0.462 nan 8.230 nan 0.000 0.440 227 N N 0.098 118.634 118.700 -0.274 0.000 2.461 227 N HA -0.050 4.692 4.740 0.003 0.000 0.188 227 N C 1.320 177.039 175.510 0.348 0.000 1.134 227 N CA 0.888 53.829 53.050 -0.183 0.000 0.878 227 N CB -0.219 38.006 38.487 -0.437 0.000 0.972 227 N HN 0.148 nan 8.380 nan 0.000 0.456 228 G N 0.080 109.051 108.800 0.285 0.000 3.284 228 G HA2 0.281 4.243 3.960 0.003 0.000 0.236 228 G HA3 0.281 4.243 3.960 0.003 0.000 0.236 228 G C 0.021 174.846 174.900 -0.125 0.000 1.158 228 G CA -0.374 44.889 45.100 0.271 0.000 0.774 228 G HN 0.197 nan 8.290 nan 0.000 0.545 229 L N 1.070 122.243 121.223 -0.084 0.000 2.312 229 L HA 0.470 4.812 4.340 0.003 0.000 0.281 229 L C -0.478 176.199 176.870 -0.321 0.000 1.070 229 L CA -0.787 53.960 54.840 -0.155 0.000 0.805 229 L CB 2.231 44.257 42.059 -0.055 0.000 1.174 229 L HN -0.221 nan 8.230 nan 0.000 0.434 230 V N 3.350 123.108 119.914 -0.261 0.000 2.357 230 V HA 0.230 4.352 4.120 0.003 0.000 0.284 230 V C 0.193 176.226 176.094 -0.102 0.000 1.018 230 V CA -0.898 61.269 62.300 -0.222 0.000 0.841 230 V CB 1.435 33.131 31.823 -0.213 0.000 0.991 230 V HN 0.630 nan 8.190 nan 0.000 0.437 231 K N 4.036 124.304 120.400 -0.221 0.000 2.416 231 K HA 0.307 4.630 4.320 0.003 0.000 0.283 231 K C 0.315 176.714 176.600 -0.336 0.000 1.037 231 K CA -0.024 55.984 56.287 -0.465 0.000 0.995 231 K CB 0.671 32.891 32.500 -0.466 0.000 0.938 231 K HN 0.634 nan 8.250 nan 0.000 0.475 232 I N 2.495 122.808 120.570 -0.429 0.000 2.681 232 I HA 0.109 4.281 4.170 0.003 0.000 0.247 232 I C 0.517 176.403 176.117 -0.384 0.000 1.091 232 I CA 0.173 61.290 61.300 -0.307 0.000 1.442 232 I CB 0.423 38.246 38.000 -0.295 0.000 1.219 232 I HN 0.642 nan 8.210 nan 0.000 0.451 233 A N 0.178 122.716 122.820 -0.471 0.000 2.572 233 A HA 0.668 4.990 4.320 0.003 0.000 0.295 233 A C -0.512 176.848 177.584 -0.373 0.000 1.072 233 A CA -0.352 51.459 52.037 -0.376 0.000 0.691 233 A CB 1.201 20.024 19.000 -0.296 0.000 1.291 233 A HN 0.192 nan 8.150 nan 0.000 0.404 234 T N -1.257 113.158 114.554 -0.232 0.000 2.924 234 T HA 0.940 5.292 4.350 0.003 0.000 0.291 234 T C 0.114 174.842 174.700 0.047 0.000 1.045 234 T CA -0.146 61.882 62.100 -0.120 0.000 1.015 234 T CB 1.871 70.607 68.868 -0.220 0.000 1.103 234 T HN 2.296 nan 8.240 nan 0.000 0.496 235 G N 0.293 109.206 108.800 0.189 0.000 2.428 235 G HA2 0.368 4.331 3.960 0.003 0.000 0.304 235 G HA3 0.368 4.331 3.960 0.003 0.000 0.304 235 G C -0.024 175.183 174.900 0.512 0.000 1.303 235 G CA -0.903 44.416 45.100 0.366 0.000 0.825 235 G HN 0.633 nan 8.290 nan 0.000 0.484 236 R N -0.210 120.586 120.500 0.493 0.000 2.090 236 R HA 0.175 4.518 4.340 0.003 0.000 0.228 236 R C 0.470 176.976 176.300 0.343 0.000 1.110 236 R CA 2.048 58.424 56.100 0.460 0.000 0.973 236 R CB -0.114 30.336 30.300 0.251 0.000 0.869 236 R HN 0.743 nan 8.270 nan 0.000 0.440 237 D N -3.811 116.710 120.400 0.203 0.000 3.010 237 D HA 0.105 4.747 4.640 0.003 0.000 0.353 237 D C -0.076 176.018 176.300 -0.343 0.000 1.415 237 D CA -0.115 53.866 54.000 -0.031 0.000 0.864 237 D CB -0.101 40.765 40.800 0.110 0.000 1.445 237 D HN -0.147 nan 8.370 nan 0.000 0.516 238 A N -0.167 122.356 122.820 -0.496 0.000 2.076 238 A HA 0.205 4.527 4.320 0.003 0.000 0.220 238 A C 2.104 179.717 177.584 0.049 0.000 1.160 238 A CA 2.554 54.362 52.037 -0.381 0.000 0.653 238 A CB -1.308 17.532 19.000 -0.267 0.000 0.801 238 A HN 0.869 nan 8.150 nan 0.000 0.455 239 A N -0.046 122.915 122.820 0.234 0.000 1.978 239 A HA -0.174 4.149 4.320 0.003 0.000 0.220 239 A C 1.500 179.212 177.584 0.213 0.000 1.170 239 A CA 1.803 53.983 52.037 0.240 0.000 0.636 239 A CB -0.350 18.744 19.000 0.158 0.000 0.810 239 A HN 0.441 nan 8.150 nan 0.000 0.448 240 D N -1.226 119.312 120.400 0.230 0.000 2.339 240 D HA 0.353 4.995 4.640 0.003 0.000 0.217 240 D C 0.694 177.201 176.300 0.344 0.000 1.050 240 D CA 0.988 55.198 54.000 0.350 0.000 0.856 240 D CB 0.437 41.446 40.800 0.348 0.000 0.922 240 D HN 0.396 nan 8.370 nan 0.000 0.518 241 A N 0.143 123.117 122.820 0.257 0.000 2.897 241 A HA 0.586 4.908 4.320 0.003 0.000 0.230 241 A C 0.329 178.019 177.584 0.176 0.000 0.896 241 A CA -0.378 51.794 52.037 0.224 0.000 1.114 241 A CB 0.039 19.199 19.000 0.267 0.000 1.230 241 A HN 0.053 nan 8.150 nan 0.000 0.481 242 A N -0.200 122.723 122.820 0.172 0.000 2.462 242 A HA 0.489 4.811 4.320 0.003 0.000 0.243 242 A C 1.433 179.060 177.584 0.071 0.000 1.076 242 A CA 0.214 52.314 52.037 0.104 0.000 0.773 242 A CB 0.234 19.285 19.000 0.084 0.000 1.010 242 A HN 0.817 nan 8.150 nan 0.000 0.493 243 V N 1.651 121.563 119.914 -0.004 0.000 2.332 243 V HA -0.021 4.101 4.120 0.003 0.000 0.248 243 V C 1.345 177.541 176.094 0.168 0.000 1.055 243 V CA 2.367 64.621 62.300 -0.076 0.000 1.038 243 V CB -0.935 30.786 31.823 -0.169 0.000 0.651 243 V HN 1.159 nan 8.190 nan 0.000 0.450 244 A N -0.993 121.941 122.820 0.190 0.000 2.429 244 A HA 0.665 4.987 4.320 0.003 0.000 0.289 244 A C -0.467 177.130 177.584 0.020 0.000 1.043 244 A CA -0.288 51.867 52.037 0.196 0.000 0.722 244 A CB 1.580 20.862 19.000 0.470 0.000 1.243 244 A HN 0.125 nan 8.150 nan 0.000 0.415 245 S N 1.783 117.427 115.700 -0.094 0.000 2.442 245 S HA 0.648 5.120 4.470 0.003 0.000 0.297 245 S C -0.364 173.992 174.600 -0.408 0.000 1.131 245 S CA -0.207 57.853 58.200 -0.233 0.000 1.092 245 S CB 0.458 63.560 63.200 -0.162 0.000 0.998 245 S HN 0.530 nan 8.310 nan 0.000 0.478 246 I N 3.492 123.711 120.570 -0.584 0.000 2.382 246 I HA 0.374 4.546 4.170 0.003 0.000 0.286 246 I C -1.307 174.373 176.117 -0.728 0.000 1.002 246 I CA -0.466 60.455 61.300 -0.632 0.000 1.135 246 I CB 1.062 38.788 38.000 -0.457 0.000 1.288 246 I HN 0.507 nan 8.210 nan 0.000 0.448 247 F N 5.419 125.157 119.950 -0.354 0.000 2.293 247 F HA 0.738 5.267 4.527 0.004 0.000 0.370 247 F C 0.866 176.524 175.800 -0.236 0.000 1.090 247 F CA -0.350 57.510 58.000 -0.233 0.000 1.133 247 F CB 1.125 40.013 39.000 -0.188 0.000 1.360 247 F HN 0.654 nan 8.300 nan 0.000 0.489 248 G N 2.381 111.133 108.800 -0.080 0.000 2.291 248 G HA2 -0.018 3.944 3.960 0.003 0.000 0.249 248 G HA3 -0.018 3.944 3.960 0.003 0.000 0.249 248 G C -1.782 173.068 174.900 -0.084 0.000 1.340 248 G CA -1.110 43.945 45.100 -0.075 0.000 1.017 248 G HN 0.288 nan 8.290 nan 0.000 0.470 249 N N 1.111 119.783 118.700 -0.046 0.000 2.504 249 N HA 0.687 5.429 4.740 0.003 0.000 0.280 249 N C -0.487 175.051 175.510 0.046 0.000 1.052 249 N CA 0.443 53.490 53.050 -0.005 0.000 0.887 249 N CB 1.693 40.191 38.487 0.018 0.000 1.323 249 N HN 1.374 nan 8.380 nan 0.000 0.509 250 A N 1.069 123.934 122.820 0.074 0.000 2.605 250 A HA 0.761 5.083 4.320 0.003 0.000 0.294 250 A C -1.052 176.689 177.584 0.263 0.000 1.062 250 A CA -0.650 51.515 52.037 0.214 0.000 0.682 250 A CB 1.199 20.405 19.000 0.342 0.000 1.278 250 A HN 0.510 nan 8.150 nan 0.000 0.410 251 S N 0.056 115.947 115.700 0.319 0.000 2.546 251 S HA 0.787 5.260 4.470 0.003 0.000 0.274 251 S C -0.187 174.517 174.600 0.173 0.000 1.121 251 S CA 0.037 58.398 58.200 0.267 0.000 0.887 251 S CB 1.373 64.649 63.200 0.125 0.000 1.094 251 S HN 2.090 nan 8.310 nan 0.000 0.474 252 S N 0.655 116.317 115.700 -0.064 0.000 2.565 252 S HA 0.450 4.922 4.470 0.003 0.000 0.276 252 S C 0.928 175.386 174.600 -0.238 0.000 1.326 252 S CA 0.143 58.037 58.200 -0.510 0.000 1.045 252 S CB 0.634 63.433 63.200 -0.669 0.000 0.918 252 S HN 1.190 nan 8.310 nan 0.000 0.505 253 T N -0.988 113.418 114.554 -0.246 0.000 2.971 253 T HA 0.327 4.679 4.350 0.003 0.000 0.252 253 T C 0.472 175.100 174.700 -0.120 0.000 1.022 253 T CA -0.316 61.707 62.100 -0.128 0.000 0.980 253 T CB -0.302 68.515 68.868 -0.086 0.000 1.044 253 T HN 0.614 nan 8.240 nan 0.000 0.501 257 V N 2.161 122.042 119.914 -0.055 0.000 2.789 257 V HA 0.419 4.541 4.120 0.003 0.000 0.311 257 V C -0.168 175.928 176.094 0.004 0.000 1.073 257 V CA -0.660 61.543 62.300 -0.162 0.000 0.921 257 V CB 2.712 34.195 31.823 -0.567 0.000 1.009 257 V HN 0.751 nan 8.190 nan 0.000 0.426 258 E N 2.276 122.538 120.200 0.103 0.000 2.343 258 E HA 0.557 4.910 4.350 0.003 0.000 0.278 258 E C -2.128 174.549 176.600 0.128 0.000 0.910 258 E CA -0.394 56.074 56.400 0.114 0.000 0.757 258 E CB 2.616 32.389 29.700 0.121 0.000 1.218 258 E HN 0.795 nan 8.360 nan 0.000 0.435 259 C N 3.507 122.885 119.300 0.130 0.000 2.551 259 C HA 0.900 5.362 4.460 0.003 0.000 0.332 259 C C -1.048 174.065 174.990 0.205 0.000 1.139 259 C CA 0.047 59.139 59.018 0.123 0.000 1.328 259 C CB 0.163 27.979 27.740 0.127 0.000 1.903 259 C HN 0.726 nan 8.230 nan 0.000 0.459 260 A N 4.164 127.036 122.820 0.086 0.000 2.371 260 A HA 0.779 5.101 4.320 0.003 0.000 0.311 260 A C -0.233 177.169 177.584 -0.304 0.000 1.068 260 A CA -0.215 51.798 52.037 -0.041 0.000 0.744 260 A CB 1.560 20.552 19.000 -0.014 0.000 1.239 260 A HN 1.134 nan 8.150 nan 0.000 0.435 261 S N 0.837 115.995 115.700 -0.903 0.000 2.564 261 S HA 0.396 4.869 4.470 0.003 0.000 0.278 261 S C 0.627 174.931 174.600 -0.494 0.000 1.333 261 S CA -0.359 57.270 58.200 -0.951 0.000 1.048 261 S CB 0.054 62.481 63.200 -1.289 0.000 0.900 261 S HN 0.565 nan 8.310 nan 0.000 0.505 262 L N 2.656 123.612 121.223 -0.445 0.000 2.693 262 L HA 0.313 4.655 4.340 0.003 0.000 0.235 262 L C 0.178 176.922 176.870 -0.210 0.000 1.127 262 L CA -0.069 54.616 54.840 -0.259 0.000 0.914 262 L CB 0.113 42.049 42.059 -0.206 0.000 1.193 262 L HN 0.541 nan 8.230 nan 0.000 0.502 263 D N 0.159 120.409 120.400 -0.250 0.000 2.302 263 D HA 0.077 4.719 4.640 0.003 0.000 0.248 263 D C 0.958 177.221 176.300 -0.062 0.000 1.094 263 D CA 0.087 54.007 54.000 -0.135 0.000 0.897 263 D CB 2.101 42.836 40.800 -0.108 0.000 1.200 263 D HN -0.006 nan 8.370 nan 0.000 0.429 264 T N -0.262 114.275 114.554 -0.028 0.000 2.737 264 T HA -0.106 4.246 4.350 0.003 0.000 0.265 264 T C 1.015 175.744 174.700 0.049 0.000 1.038 264 T CA 1.543 63.645 62.100 0.002 0.000 1.144 264 T CB -0.209 68.657 68.868 -0.002 0.000 0.866 264 T HN 0.678 nan 8.240 nan 0.000 0.434 265 D N 1.053 121.488 120.400 0.059 0.000 2.483 265 D HA 0.519 5.161 4.640 0.003 0.000 0.281 265 D C -0.697 175.682 176.300 0.132 0.000 1.174 265 D CA -0.779 53.275 54.000 0.089 0.000 0.938 265 D CB -0.706 40.122 40.800 0.047 0.000 1.002 265 D HN 0.334 nan 8.370 nan 0.000 0.501 266 F N 2.668 122.653 119.950 0.059 0.000 2.504 266 F HA 0.411 4.940 4.527 0.004 0.000 0.369 266 F C 0.920 176.799 175.800 0.132 0.000 1.082 266 F CA -0.005 58.059 58.000 0.107 0.000 1.216 266 F CB 1.456 40.578 39.000 0.203 0.000 1.108 266 F HN 0.204 nan 8.300 nan 0.000 0.554 267 T N 6.056 120.274 114.554 -0.560 0.000 2.815 267 T HA 0.539 4.891 4.350 0.003 0.000 0.289 267 T C -2.805 171.494 174.700 -0.669 0.000 1.000 267 T CA -2.394 59.453 62.100 -0.421 0.000 0.958 267 T CB 1.155 69.939 68.868 -0.140 0.000 0.944 267 T HN 0.333 nan 8.240 nan 0.000 0.442 268 P HA 0.254 nan 4.420 nan 0.000 0.266 268 P C -1.134 176.066 177.300 -0.166 0.000 1.195 268 P CA -0.323 62.625 63.100 -0.253 0.000 0.768 268 P CB 0.177 31.993 31.700 0.193 0.000 0.838 269 F N 3.269 122.936 119.950 -0.471 0.000 2.444 269 F HA 0.594 5.123 4.527 0.003 0.000 0.342 269 F C -1.178 174.272 175.800 -0.584 0.000 1.121 269 F CA -0.191 57.589 58.000 -0.367 0.000 0.997 269 F CB 0.939 39.722 39.000 -0.362 0.000 1.130 269 F HN 0.298 nan 8.300 nan 0.000 0.454 270 W N 4.625 125.567 121.300 -0.597 0.000 2.962 270 W HA 0.479 5.141 4.660 0.003 0.000 0.341 270 W C -1.438 174.806 176.519 -0.458 0.000 1.155 270 W CA -0.737 56.349 57.345 -0.431 0.000 1.165 270 W CB 0.809 30.112 29.460 -0.261 0.000 1.435 270 W HN 0.245 nan 8.180 nan 0.000 0.546 271 Y N 1.637 121.973 120.300 0.060 0.000 2.300 271 Y HA 0.338 4.890 4.550 0.004 0.000 0.328 271 Y C 0.391 176.312 175.900 0.035 0.000 1.270 271 Y CA -1.039 57.089 58.100 0.047 0.000 1.352 271 Y CB 0.687 39.252 38.460 0.175 0.000 1.286 271 Y HN 0.222 nan 8.280 nan 0.000 0.536 272 D N 0.692 121.231 120.400 0.231 0.000 2.947 272 D HA 0.116 4.758 4.640 0.003 0.000 0.224 272 D C 0.419 176.795 176.300 0.127 0.000 1.230 272 D CA -0.471 53.603 54.000 0.123 0.000 0.871 272 D CB 1.937 42.766 40.800 0.048 0.000 1.671 272 D HN 0.551 nan 8.370 nan 0.000 0.507 273 K N 2.122 122.582 120.400 0.101 0.000 2.107 273 K HA -0.166 4.156 4.320 0.003 0.000 0.211 273 K C 1.154 177.806 176.600 0.087 0.000 1.049 273 K CA 1.509 57.851 56.287 0.092 0.000 0.927 273 K CB 0.092 32.636 32.500 0.073 0.000 0.714 273 K HN 0.377 nan 8.250 nan 0.000 0.452 274 N N 0.089 118.828 118.700 0.066 0.000 2.461 274 N HA -0.067 4.676 4.740 0.003 0.000 0.188 274 N C -0.036 175.504 175.510 0.050 0.000 1.134 274 N CA 0.339 53.419 53.050 0.051 0.000 0.878 274 N CB 0.654 39.160 38.487 0.032 0.000 0.972 274 N HN 0.000 nan 8.380 nan 0.000 0.456 275 S N 0.806 116.547 115.700 0.067 0.000 2.596 275 S HA 0.411 4.883 4.470 0.003 0.000 0.318 275 S C -0.164 174.466 174.600 0.050 0.000 1.097 275 S CA -0.691 57.537 58.200 0.047 0.000 1.080 275 S CB 0.534 63.753 63.200 0.032 0.000 0.991 275 S HN 0.078 nan 8.310 nan 0.000 0.471 276 L N 5.497 126.711 121.223 -0.016 0.000 2.648 276 L HA 0.434 4.776 4.340 0.003 0.000 0.238 276 L C -0.033 176.618 176.870 -0.365 0.000 1.316 276 L CA -0.261 54.497 54.840 -0.138 0.000 1.241 276 L CB -0.384 41.646 42.059 -0.048 0.000 1.499 276 L HN 0.356 nan 8.230 nan 0.000 0.411 277 K N 1.421 121.555 120.400 -0.444 0.000 2.426 277 K HA 0.601 4.923 4.320 0.003 0.000 0.254 277 K C -0.073 176.216 176.600 -0.518 0.000 0.936 277 K CA -0.330 55.761 56.287 -0.327 0.000 0.801 277 K CB 2.771 35.289 32.500 0.031 0.000 1.139 277 K HN 0.273 nan 8.250 nan 0.000 0.424 278 G N 2.036 110.537 108.800 -0.497 0.000 2.416 278 G HA2 0.563 4.525 3.960 0.003 0.000 0.329 278 G HA3 0.563 4.525 3.960 0.003 0.000 0.329 278 G C -1.129 173.684 174.900 -0.146 0.000 1.173 278 G CA -0.659 44.243 45.100 -0.329 0.000 0.929 278 G HN 0.481 nan 8.290 nan 0.000 0.475 279 L N 1.650 122.824 121.223 -0.082 0.000 2.295 279 L HA 0.739 5.082 4.340 0.003 0.000 0.285 279 L C 0.062 176.694 176.870 -0.396 0.000 1.035 279 L CA -0.485 54.122 54.840 -0.389 0.000 0.806 279 L CB 1.834 43.467 42.059 -0.711 0.000 1.214 279 L HN 0.502 nan 8.230 nan 0.000 0.426 280 S N 3.867 119.346 115.700 -0.368 0.000 2.557 280 S HA 0.544 5.016 4.470 0.003 0.000 0.291 280 S C -0.955 173.504 174.600 -0.234 0.000 1.116 280 S CA -0.568 57.494 58.200 -0.230 0.000 0.992 280 S CB 0.691 63.855 63.200 -0.061 0.000 1.028 280 S HN 0.406 nan 8.310 nan 0.000 0.484 281 F N 5.122 125.124 119.950 0.087 0.000 2.405 281 F HA 0.441 4.970 4.527 0.004 0.000 0.358 281 F C 0.904 176.776 175.800 0.121 0.000 1.151 281 F CA 0.001 58.073 58.000 0.120 0.000 1.161 281 F CB 0.330 39.407 39.000 0.128 0.000 1.245 281 F HN 0.676 nan 8.300 nan 0.000 0.545 282 Q N 0.000 119.940 119.800 0.234 0.000 2.315 282 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 282 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 282 Q CB 0.000 28.827 28.738 0.149 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481