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 3gfu_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDKDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRXXGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINKKKPAAP EA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.307 174.600 -0.488 0.000 1.055 1 S CA 0.000 57.630 58.200 -0.950 0.000 1.107 1 S CB 0.000 62.969 63.200 -0.386 0.000 0.593 2 L N 1.791 122.836 121.223 -0.295 0.000 2.417 2 L HA 0.720 5.057 4.340 -0.005 0.000 0.268 2 L C 0.345 177.191 176.870 -0.040 0.000 1.158 2 L CA -0.107 54.685 54.840 -0.079 0.000 0.819 2 L CB 0.624 42.718 42.059 0.057 0.000 1.112 2 L HN 0.824 nan 8.230 nan 0.000 0.458 3 A N 2.102 124.923 122.820 0.002 0.000 2.574 3 A HA 0.723 5.040 4.320 -0.005 0.000 0.297 3 A C -0.822 176.791 177.584 0.049 0.000 1.062 3 A CA -0.548 51.500 52.037 0.018 0.000 0.686 3 A CB 1.739 20.737 19.000 -0.004 0.000 1.285 3 A HN 0.493 nan 8.150 nan 0.000 0.403 4 V N -1.069 118.895 119.914 0.083 0.000 3.177 4 V HA 0.648 4.765 4.120 -0.005 0.000 0.319 4 V C 0.288 176.471 176.094 0.148 0.000 1.125 4 V CA -0.421 61.958 62.300 0.131 0.000 1.029 4 V CB 1.573 33.515 31.823 0.198 0.000 1.119 4 V HN 0.738 nan 8.190 nan 0.000 0.452 5 D N -0.490 120.027 120.400 0.195 0.000 2.194 5 D HA 0.054 4.691 4.640 -0.005 0.000 0.204 5 D C 0.693 177.040 176.300 0.079 0.000 0.964 5 D CA 1.256 55.334 54.000 0.130 0.000 0.846 5 D CB 0.261 41.142 40.800 0.134 0.000 0.962 5 D HN 0.612 nan 8.370 nan 0.000 0.490 6 Q N -0.742 119.082 119.800 0.039 0.000 2.359 6 Q HA 0.287 4.625 4.340 -0.005 0.000 0.275 6 Q C 0.800 176.752 176.000 -0.080 0.000 1.082 6 Q CA -0.192 55.526 55.803 -0.141 0.000 0.849 6 Q CB 1.396 29.835 28.738 -0.498 0.000 1.377 6 Q HN 0.032 nan 8.270 nan 0.000 0.452 7 T N -2.389 112.136 114.554 -0.048 0.000 3.144 7 T HA 0.224 4.572 4.350 -0.005 0.000 0.249 7 T C 0.513 175.239 174.700 0.044 0.000 1.089 7 T CA -0.115 62.007 62.100 0.036 0.000 0.989 7 T CB 0.124 69.030 68.868 0.064 0.000 0.992 7 T HN 0.595 nan 8.240 nan 0.000 0.540 8 R N -1.006 119.440 120.500 -0.090 0.000 2.690 8 R HA 0.504 4.842 4.340 -0.005 0.000 0.269 8 R C -2.246 173.893 176.300 -0.267 0.000 1.037 8 R CA -0.957 55.150 56.100 0.011 0.000 0.877 8 R CB 0.733 31.154 30.300 0.200 0.000 1.255 8 R HN 0.187 nan 8.270 nan 0.000 0.467 9 Y N 0.440 120.808 120.300 0.114 0.000 2.512 9 Y HA 0.560 5.107 4.550 -0.005 0.000 0.348 9 Y C -0.297 175.690 175.900 0.145 0.000 0.990 9 Y CA -1.059 57.090 58.100 0.082 0.000 1.033 9 Y CB 2.345 40.829 38.460 0.040 0.000 1.259 9 Y HN 0.430 nan 8.280 nan 0.000 0.461 10 I N 2.992 123.693 120.570 0.218 0.000 2.355 10 I HA 0.196 4.363 4.170 -0.005 0.000 0.288 10 I C -0.917 175.287 176.117 0.146 0.000 0.999 10 I CA -0.319 61.083 61.300 0.171 0.000 1.163 10 I CB 0.642 38.652 38.000 0.016 0.000 1.316 10 I HN 0.431 nan 8.210 nan 0.000 0.454 11 F N 6.406 126.373 119.950 0.029 0.000 2.421 11 F HA 0.433 4.958 4.527 -0.003 0.000 0.358 11 F C 0.729 176.497 175.800 -0.054 0.000 1.115 11 F CA -0.363 57.647 58.000 0.016 0.000 1.160 11 F CB 0.240 39.245 39.000 0.008 0.000 1.123 11 F HN 0.368 nan 8.300 nan 0.000 0.508 12 R N 3.785 124.221 120.500 -0.107 0.000 2.340 12 R HA 0.162 4.500 4.340 -0.005 0.000 0.300 12 R C 1.335 177.642 176.300 0.011 0.000 1.069 12 R CA 0.294 56.343 56.100 -0.084 0.000 0.984 12 R CB 0.935 31.170 30.300 -0.109 0.000 1.003 12 R HN 0.989 nan 8.270 nan 0.000 0.459 13 G N 2.021 110.755 108.800 -0.110 0.000 2.498 13 G HA2 -0.246 3.712 3.960 -0.005 0.000 0.219 13 G HA3 -0.246 3.712 3.960 -0.005 0.000 0.219 13 G C 0.728 175.698 174.900 0.117 0.000 1.119 13 G CA 0.649 45.757 45.100 0.014 0.000 0.766 13 G HN 0.740 nan 8.290 nan 0.000 0.552 14 D N -0.687 119.740 120.400 0.045 0.000 2.340 14 D HA 0.097 4.734 4.640 -0.005 0.000 0.217 14 D C 0.624 176.943 176.300 0.032 0.000 1.081 14 D CA 0.102 54.127 54.000 0.042 0.000 0.842 14 D CB 0.275 41.083 40.800 0.014 0.000 0.934 14 D HN 0.012 nan 8.370 nan 0.000 0.511 15 K N -0.689 119.727 120.400 0.026 0.000 2.306 15 K HA 0.424 4.741 4.320 -0.005 0.000 0.236 15 K C 0.432 177.069 176.600 0.063 0.000 1.013 15 K CA 0.025 56.299 56.287 -0.021 0.000 0.857 15 K CB 1.046 33.452 32.500 -0.157 0.000 1.214 15 K HN 0.005 nan 8.250 nan 0.000 0.449 16 D N -0.262 120.166 120.400 0.046 0.000 2.349 16 D HA 0.417 5.054 4.640 -0.005 0.000 0.214 16 D C 0.350 176.766 176.300 0.192 0.000 1.063 16 D CA 0.748 54.831 54.000 0.137 0.000 0.847 16 D CB 0.546 41.398 40.800 0.086 0.000 0.933 16 D HN 0.598 nan 8.370 nan 0.000 0.513 17 A N -1.004 121.813 122.820 -0.004 0.000 2.566 17 A HA 0.664 4.982 4.320 -0.005 0.000 0.290 17 A C -2.232 175.104 177.584 -0.413 0.000 1.071 17 A CA -0.505 51.520 52.037 -0.019 0.000 0.658 17 A CB 1.059 20.082 19.000 0.038 0.000 1.285 17 A HN 0.803 nan 8.150 nan 0.000 0.427 18 L N 0.339 121.416 121.223 -0.243 0.000 2.409 18 L HA 0.802 5.140 4.340 -0.005 0.000 0.272 18 L C -0.605 176.207 176.870 -0.097 0.000 0.980 18 L CA 0.238 54.929 54.840 -0.248 0.000 0.826 18 L CB 2.085 44.026 42.059 -0.198 0.000 1.268 18 L HN 0.672 nan 8.230 nan 0.000 0.407 19 T N 6.458 120.955 114.554 -0.096 0.000 2.771 19 T HA 0.681 5.028 4.350 -0.005 0.000 0.281 19 T C -0.291 174.342 174.700 -0.111 0.000 0.982 19 T CA -0.061 61.991 62.100 -0.081 0.000 0.978 19 T CB 0.595 69.430 68.868 -0.056 0.000 0.930 19 T HN 0.452 nan 8.240 nan 0.000 0.447 20 I N 2.412 122.885 120.570 -0.161 0.000 2.545 20 I HA 0.321 4.489 4.170 -0.005 0.000 0.292 20 I C 0.017 176.044 176.117 -0.150 0.000 1.040 20 I CA -0.831 60.331 61.300 -0.230 0.000 1.068 20 I CB 2.425 40.134 38.000 -0.485 0.000 1.251 20 I HN 0.474 nan 8.210 nan 0.000 0.424 21 T N 5.203 119.709 114.554 -0.080 0.000 2.744 21 T HA 0.412 4.760 4.350 -0.005 0.000 0.291 21 T C -0.137 174.536 174.700 -0.045 0.000 0.957 21 T CA -0.406 61.658 62.100 -0.060 0.000 1.002 21 T CB 1.413 70.269 68.868 -0.019 0.000 0.919 21 T HN 0.158 nan 8.240 nan 0.000 0.468 22 V N 4.477 124.346 119.914 -0.075 0.000 2.472 22 V HA 0.608 4.726 4.120 -0.005 0.000 0.290 22 V C 0.714 176.807 176.094 -0.001 0.000 1.037 22 V CA -0.756 61.528 62.300 -0.026 0.000 0.908 22 V CB 1.621 33.425 31.823 -0.032 0.000 0.985 22 V HN 1.096 nan 8.190 nan 0.000 0.454 23 T N 0.792 115.358 114.554 0.020 0.000 2.932 23 T HA 0.488 4.835 4.350 -0.005 0.000 0.289 23 T C -0.473 174.232 174.700 0.009 0.000 1.039 23 T CA -0.859 61.251 62.100 0.017 0.000 1.024 23 T CB 1.738 70.611 68.868 0.009 0.000 1.090 23 T HN 0.498 nan 8.240 nan 0.000 0.496 24 N N 1.473 120.175 118.700 0.004 0.000 2.457 24 N HA 0.219 4.956 4.740 -0.005 0.000 0.250 24 N C 0.282 175.754 175.510 -0.063 0.000 0.982 24 N CA -0.804 52.218 53.050 -0.046 0.000 0.941 24 N CB 0.745 39.248 38.487 0.027 0.000 1.120 24 N HN 0.772 nan 8.380 nan 0.000 0.505 25 N N 1.716 120.343 118.700 -0.121 0.000 2.270 25 N HA 0.001 4.738 4.740 -0.005 0.000 0.198 25 N C -0.348 175.121 175.510 -0.068 0.000 1.117 25 N CA -0.165 52.840 53.050 -0.075 0.000 0.845 25 N CB 0.076 38.523 38.487 -0.067 0.000 0.980 25 N HN 0.450 nan 8.380 nan 0.000 0.486 26 D N 0.442 120.788 120.400 -0.090 0.000 2.350 26 D HA 0.165 4.802 4.640 -0.005 0.000 0.249 26 D C 0.849 177.180 176.300 0.051 0.000 1.119 26 D CA 0.109 54.116 54.000 0.013 0.000 0.886 26 D CB 1.320 42.209 40.800 0.150 0.000 1.195 26 D HN 0.380 nan 8.370 nan 0.000 0.437 27 K N 3.064 123.496 120.400 0.053 0.000 2.305 27 K HA -0.038 4.280 4.320 -0.005 0.000 0.199 27 K C 1.380 178.013 176.600 0.056 0.000 1.047 27 K CA 0.969 57.283 56.287 0.045 0.000 0.976 27 K CB 0.051 32.571 32.500 0.034 0.000 0.765 27 K HN 0.502 nan 8.250 nan 0.000 0.474 28 E N -0.991 119.254 120.200 0.076 0.000 2.414 28 E HA 0.141 4.488 4.350 -0.005 0.000 0.208 28 E C -0.008 176.642 176.600 0.082 0.000 0.820 28 E CA -0.025 56.415 56.400 0.067 0.000 1.143 28 E CB 0.613 30.345 29.700 0.054 0.000 1.150 28 E HN 0.218 nan 8.360 nan 0.000 0.540 29 R N 1.119 121.699 120.500 0.134 0.000 2.540 29 R HA 0.491 4.829 4.340 -0.005 0.000 0.287 29 R C -0.054 176.370 176.300 0.207 0.000 0.980 29 R CA -0.353 55.822 56.100 0.124 0.000 0.966 29 R CB 0.726 31.082 30.300 0.093 0.000 1.106 29 R HN -0.156 nan 8.270 nan 0.000 0.480 30 T N 2.768 117.380 114.554 0.097 0.000 2.845 30 T HA 0.477 4.825 4.350 -0.005 0.000 0.288 30 T C -0.475 174.283 174.700 0.097 0.000 0.980 30 T CA 0.036 62.217 62.100 0.135 0.000 1.071 30 T CB 0.268 69.166 68.868 0.050 0.000 0.941 30 T HN 0.159 nan 8.240 nan 0.000 0.487 31 F N 1.353 121.304 119.950 0.001 0.000 2.495 31 F HA 0.568 5.092 4.527 -0.005 0.000 0.327 31 F C 1.050 176.814 175.800 -0.060 0.000 1.103 31 F CA -0.892 57.100 58.000 -0.015 0.000 0.949 31 F CB 1.338 40.340 39.000 0.004 0.000 1.142 31 F HN 0.671 nan 8.300 nan 0.000 0.457 32 G N 0.734 109.540 108.800 0.010 0.000 2.667 32 G HA2 0.483 4.440 3.960 -0.005 0.000 0.250 32 G HA3 0.483 4.440 3.960 -0.005 0.000 0.250 32 G C -0.302 174.508 174.900 -0.150 0.000 1.212 32 G CA -0.063 44.962 45.100 -0.126 0.000 0.874 32 G HN 0.967 nan 8.290 nan 0.000 0.561 33 G N -1.041 107.450 108.800 -0.514 0.000 2.742 33 G HA2 0.554 4.511 3.960 -0.005 0.000 0.296 33 G HA3 0.554 4.511 3.960 -0.005 0.000 0.296 33 G C -1.450 173.000 174.900 -0.751 0.000 1.436 33 G CA -0.470 44.205 45.100 -0.709 0.000 0.928 33 G HN 0.727 nan 8.290 nan 0.000 0.520 34 Q N -0.063 119.639 119.800 -0.165 0.000 2.359 34 Q HA 0.737 5.074 4.340 -0.005 0.000 0.274 34 Q C -1.209 175.059 176.000 0.447 0.000 1.074 34 Q CA -0.915 55.015 55.803 0.212 0.000 0.810 34 Q CB 2.416 31.358 28.738 0.340 0.000 1.342 34 Q HN 1.088 nan 8.270 nan 0.000 0.427 35 A N 2.971 126.139 122.820 0.579 0.000 2.449 35 A HA 0.896 5.213 4.320 -0.005 0.000 0.302 35 A C -1.957 175.969 177.584 0.570 0.000 1.048 35 A CA -0.497 51.821 52.037 0.469 0.000 0.708 35 A CB 0.794 20.010 19.000 0.361 0.000 1.274 35 A HN 0.841 nan 8.150 nan 0.000 0.410 36 W N -0.171 121.213 121.300 0.140 0.000 2.989 36 W HA 0.648 5.307 4.660 -0.002 0.000 0.344 36 W C -2.358 174.238 176.519 0.128 0.000 1.233 36 W CA -1.017 56.401 57.345 0.121 0.000 1.187 36 W CB 0.758 30.279 29.460 0.101 0.000 1.443 36 W HN 0.519 nan 8.180 nan 0.000 0.573 37 V N 2.625 122.677 119.914 0.230 0.000 2.487 37 V HA 0.322 4.439 4.120 -0.005 0.000 0.298 37 V C -0.886 175.386 176.094 0.297 0.000 1.028 37 V CA -0.523 61.867 62.300 0.150 0.000 0.860 37 V CB 1.333 33.245 31.823 0.148 0.000 0.991 37 V HN 0.510 nan 8.190 nan 0.000 0.427 38 D N 3.007 123.589 120.400 0.303 0.000 2.175 38 D HA 0.339 4.977 4.640 -0.005 0.000 0.248 38 D C -0.164 176.372 176.300 0.393 0.000 1.047 38 D CA -0.409 53.813 54.000 0.369 0.000 0.883 38 D CB 1.249 42.277 40.800 0.379 0.000 1.180 38 D HN 0.412 nan 8.370 nan 0.000 0.438 39 N N 1.246 120.160 118.700 0.356 0.000 2.453 39 N HA 0.145 4.882 4.740 -0.005 0.000 0.253 39 N C 0.968 176.568 175.510 0.151 0.000 1.252 39 N CA 0.002 53.249 53.050 0.328 0.000 0.917 39 N CB 1.431 40.065 38.487 0.244 0.000 1.117 39 N HN 0.411 nan 8.380 nan 0.000 0.442 40 I N 0.189 120.727 120.570 -0.053 0.000 3.345 40 I HA -0.030 4.137 4.170 -0.005 0.000 0.258 40 I C 1.694 177.780 176.117 -0.052 0.000 1.134 40 I CA 0.238 61.500 61.300 -0.063 0.000 1.457 40 I CB 0.106 37.954 38.000 -0.253 0.000 1.425 40 I HN 0.193 nan 8.210 nan 0.000 0.461 41 V N 0.243 120.086 119.914 -0.119 0.000 2.446 41 V HA -0.062 4.055 4.120 -0.005 0.000 0.244 41 V C 0.403 176.484 176.094 -0.021 0.000 1.039 41 V CA 0.854 63.112 62.300 -0.070 0.000 1.045 41 V CB -0.728 31.034 31.823 -0.101 0.000 0.681 41 V HN 0.288 nan 8.190 nan 0.000 0.459 42 E N 1.013 121.212 120.200 -0.001 0.000 2.415 42 E HA 0.280 4.627 4.350 -0.005 0.000 0.260 42 E C 1.188 177.811 176.600 0.039 0.000 1.016 42 E CA 0.653 57.071 56.400 0.029 0.000 0.924 42 E CB 0.532 30.270 29.700 0.064 0.000 0.961 42 E HN 0.407 nan 8.360 nan 0.000 0.459 43 K N 2.991 123.408 120.400 0.028 0.000 2.296 43 K HA -0.074 4.244 4.320 -0.005 0.000 0.200 43 K C 0.718 177.339 176.600 0.035 0.000 1.048 43 K CA 1.055 57.362 56.287 0.032 0.000 0.966 43 K CB -0.358 32.155 32.500 0.022 0.000 0.754 43 K HN 0.593 nan 8.250 nan 0.000 0.466 44 D N 0.614 121.032 120.400 0.030 0.000 2.478 44 D HA -0.061 4.576 4.640 -0.005 0.000 0.234 44 D C 1.408 177.732 176.300 0.040 0.000 1.154 44 D CA 1.108 55.123 54.000 0.026 0.000 0.874 44 D CB 1.398 42.208 40.800 0.016 0.000 1.198 44 D HN 0.387 nan 8.370 nan 0.000 0.455 45 T N 0.993 115.566 114.554 0.032 0.000 3.113 45 T HA -0.050 4.297 4.350 -0.005 0.000 0.256 45 T C 1.149 175.871 174.700 0.036 0.000 1.131 45 T CA -0.140 61.984 62.100 0.040 0.000 1.074 45 T CB -0.018 68.864 68.868 0.022 0.000 0.944 45 T HN 0.384 nan 8.240 nan 0.000 0.516 46 R N 2.855 123.366 120.500 0.019 0.000 2.483 46 R HA 0.128 4.465 4.340 -0.005 0.000 0.329 46 R C -2.528 173.778 176.300 0.011 0.000 0.961 46 R CA -1.372 54.730 56.100 0.003 0.000 1.041 46 R CB -0.172 30.116 30.300 -0.019 0.000 0.930 46 R HN 0.187 nan 8.270 nan 0.000 0.413 47 P HA -0.026 nan 4.420 nan 0.000 0.262 47 P C -0.155 177.105 177.300 -0.067 0.000 1.182 47 P CA 0.198 63.316 63.100 0.031 0.000 0.761 47 P CB 1.013 32.744 31.700 0.052 0.000 0.795 48 T N 1.810 116.296 114.554 -0.113 0.000 2.976 48 T HA 0.138 4.485 4.350 -0.005 0.000 0.257 48 T C 0.257 174.556 174.700 -0.669 0.000 1.051 48 T CA 1.065 62.939 62.100 -0.377 0.000 1.141 48 T CB -0.186 68.420 68.868 -0.436 0.000 0.881 48 T HN 0.229 nan 8.240 nan 0.000 0.461 49 F N 1.141 120.906 119.950 -0.308 0.000 2.546 49 F HA 0.597 5.121 4.527 -0.006 0.000 0.320 49 F C -0.241 175.506 175.800 -0.089 0.000 1.076 49 F CA -1.457 56.392 58.000 -0.252 0.000 0.928 49 F CB 1.698 40.509 39.000 -0.315 0.000 1.189 49 F HN -0.181 nan 8.300 nan 0.000 0.465 50 V N 0.516 120.510 119.914 0.134 0.000 2.769 50 V HA 0.872 4.990 4.120 -0.005 0.000 0.312 50 V C -1.171 175.016 176.094 0.156 0.000 1.061 50 V CA -0.892 61.486 62.300 0.131 0.000 0.931 50 V CB 1.577 33.446 31.823 0.077 0.000 1.010 50 V HN 0.484 nan 8.190 nan 0.000 0.433 51 V N 2.899 122.909 119.914 0.160 0.000 2.459 51 V HA 0.662 4.779 4.120 -0.005 0.000 0.295 51 V C 0.200 176.376 176.094 0.135 0.000 1.029 51 V CA -0.060 62.327 62.300 0.144 0.000 0.874 51 V CB 1.679 33.602 31.823 0.167 0.000 0.985 51 V HN 1.100 nan 8.190 nan 0.000 0.438 52 T N 6.862 121.471 114.554 0.093 0.000 2.841 52 T HA 0.468 4.816 4.350 -0.005 0.000 0.285 52 T C -2.751 171.966 174.700 0.028 0.000 0.991 52 T CA -1.030 61.119 62.100 0.081 0.000 0.966 52 T CB 2.213 71.122 68.868 0.069 0.000 0.962 52 T HN 0.505 nan 8.240 nan 0.000 0.438 53 P HA 0.188 nan 4.420 nan 0.000 0.275 53 P C 0.497 177.960 177.300 0.272 0.000 1.228 53 P CA -0.424 62.762 63.100 0.144 0.000 0.786 53 P CB 0.946 32.737 31.700 0.151 0.000 0.927 54 S N 1.099 116.992 115.700 0.323 0.000 2.548 54 S HA 0.176 4.643 4.470 -0.005 0.000 0.215 54 S C 0.134 175.051 174.600 0.529 0.000 0.976 54 S CA -0.074 58.364 58.200 0.397 0.000 0.908 54 S CB -0.417 62.955 63.200 0.288 0.000 0.781 54 S HN 0.474 nan 8.310 nan 0.000 0.519 55 F N 2.014 122.156 119.950 0.320 0.000 2.588 55 F HA 0.666 5.192 4.527 -0.002 0.000 0.318 55 F C -1.598 174.328 175.800 0.210 0.000 1.155 55 F CA -2.327 55.745 58.000 0.118 0.000 0.967 55 F CB 1.130 40.162 39.000 0.053 0.000 1.236 55 F HN 0.155 nan 8.300 nan 0.000 0.455 56 F N 2.071 121.772 119.950 -0.414 0.000 2.877 56 F HA 0.898 5.423 4.527 -0.004 0.000 0.319 56 F C -1.350 174.262 175.800 -0.313 0.000 1.174 56 F CA -0.929 56.892 58.000 -0.298 0.000 0.903 56 F CB 0.548 39.496 39.000 -0.088 0.000 1.357 56 F HN 0.607 nan 8.300 nan 0.000 0.472 57 K N 0.121 120.544 120.400 0.039 0.000 2.464 57 K HA 0.879 5.196 4.320 -0.005 0.000 0.253 57 K C -2.151 174.541 176.600 0.152 0.000 0.933 57 K CA -0.553 55.737 56.287 0.004 0.000 0.801 57 K CB 1.689 34.145 32.500 -0.073 0.000 1.271 57 K HN 1.155 nan 8.250 nan 0.000 0.430 58 V N 1.782 121.791 119.914 0.158 0.000 2.524 58 V HA 0.403 4.521 4.120 -0.005 0.000 0.297 58 V C 0.019 176.192 176.094 0.132 0.000 1.035 58 V CA -1.419 60.977 62.300 0.159 0.000 0.867 58 V CB 1.364 33.307 31.823 0.201 0.000 1.004 58 V HN 0.758 nan 8.190 nan 0.000 0.426 59 K N 4.115 124.571 120.400 0.092 0.000 2.230 59 K HA 0.317 4.634 4.320 -0.005 0.000 0.253 59 K C -2.490 174.164 176.600 0.090 0.000 1.008 59 K CA -1.197 55.139 56.287 0.082 0.000 0.910 59 K CB 0.382 32.914 32.500 0.054 0.000 0.994 59 K HN 0.646 nan 8.250 nan 0.000 0.495 60 P HA 0.046 nan 4.420 nan 0.000 0.265 60 P C 0.709 178.040 177.300 0.052 0.000 1.187 60 P CA 1.551 64.701 63.100 0.083 0.000 0.766 60 P CB -0.251 31.495 31.700 0.077 0.000 0.820 61 N N -0.181 118.541 118.700 0.037 0.000 2.857 61 N HA -0.190 4.547 4.740 -0.005 0.000 0.242 61 N C 0.833 176.358 175.510 0.025 0.000 0.983 61 N CA 1.337 54.401 53.050 0.024 0.000 0.934 61 N CB -2.214 nan 38.487 nan 0.000 1.115 61 N HN 0.854 nan 8.380 nan 0.000 0.593 62 G N -2.015 106.806 108.800 0.035 0.000 2.621 62 G HA2 0.517 4.474 3.960 -0.005 0.000 0.271 62 G HA3 0.517 4.474 3.960 -0.005 0.000 0.271 62 G C -0.073 174.844 174.900 0.027 0.000 1.236 62 G CA 0.474 45.594 45.100 0.034 0.000 0.958 62 G HN 0.878 nan 8.290 nan 0.000 0.512 63 Q N -1.353 118.457 119.800 0.017 0.000 2.416 63 Q HA 0.509 4.846 4.340 -0.005 0.000 0.281 63 Q C -1.328 174.657 176.000 -0.025 0.000 1.067 63 Q CA -0.764 55.038 55.803 -0.001 0.000 0.809 63 Q CB 2.616 31.349 28.738 -0.009 0.000 1.418 63 Q HN 0.479 nan 8.270 nan 0.000 0.411 64 Q N 0.567 120.321 119.800 -0.076 0.000 2.274 64 Q HA 0.348 4.685 4.340 -0.005 0.000 0.268 64 Q C -1.548 174.328 176.000 -0.206 0.000 1.015 64 Q CA -0.259 55.445 55.803 -0.165 0.000 0.775 64 Q CB 2.130 30.684 28.738 -0.307 0.000 1.256 64 Q HN 0.580 nan 8.270 nan 0.000 0.442 65 T N 4.753 119.212 114.554 -0.158 0.000 2.834 65 T HA 0.386 4.733 4.350 -0.005 0.000 0.298 65 T C -0.179 174.407 174.700 -0.190 0.000 0.966 65 T CA -0.033 61.981 62.100 -0.143 0.000 1.141 65 T CB 0.041 68.857 68.868 -0.087 0.000 0.905 65 T HN 0.487 nan 8.240 nan 0.000 0.535 66 L N 3.441 124.552 121.223 -0.188 0.000 2.325 66 L HA 0.610 4.947 4.340 -0.005 0.000 0.278 66 L C 0.433 177.248 176.870 -0.092 0.000 1.023 66 L CA -0.923 53.818 54.840 -0.166 0.000 0.811 66 L CB 1.707 43.657 42.059 -0.183 0.000 1.249 66 L HN 0.432 nan 8.230 nan 0.000 0.431 67 R N 2.856 123.332 120.500 -0.040 0.000 2.387 67 R HA 0.665 5.002 4.340 -0.005 0.000 0.314 67 R C -1.237 175.101 176.300 0.062 0.000 0.958 67 R CA -0.451 55.652 56.100 0.005 0.000 0.846 67 R CB 1.209 31.518 30.300 0.016 0.000 1.147 67 R HN 0.550 nan 8.270 nan 0.000 0.447 68 I N 6.602 127.240 120.570 0.112 0.000 2.378 68 I HA 0.368 4.535 4.170 -0.005 0.000 0.291 68 I C -0.379 175.991 176.117 0.422 0.000 0.992 68 I CA -1.000 60.434 61.300 0.223 0.000 1.154 68 I CB 1.619 39.735 38.000 0.193 0.000 1.315 68 I HN 0.549 nan 8.210 nan 0.000 0.448 69 I N 3.289 124.074 120.570 0.359 0.000 2.892 69 I HA 0.566 4.734 4.170 -0.005 0.000 0.306 69 I C -0.528 175.672 176.117 0.138 0.000 1.078 69 I CA -1.002 60.507 61.300 0.348 0.000 1.032 69 I CB 1.867 39.976 38.000 0.182 0.000 1.229 69 I HN 0.583 nan 8.210 nan 0.000 0.435 70 M N 4.233 123.770 119.600 -0.105 0.000 2.108 70 M HA 0.549 5.026 4.480 -0.005 0.000 0.347 70 M C 0.349 176.398 176.300 -0.418 0.000 1.326 70 M CA -0.182 54.702 55.300 -0.693 0.000 1.126 70 M CB 1.403 33.509 32.600 -0.824 0.000 1.606 70 M HN 1.000 nan 8.290 nan 0.000 0.462 71 A N 3.303 125.865 122.820 -0.429 0.000 2.044 71 A HA 0.103 4.420 4.320 -0.005 0.000 0.213 71 A C 0.985 178.418 177.584 -0.252 0.000 1.169 71 A CA 0.516 52.405 52.037 -0.246 0.000 0.724 71 A CB 0.232 19.130 19.000 -0.170 0.000 0.840 71 A HN 0.670 nan 8.150 nan 0.000 0.463 72 S N 0.834 116.319 115.700 -0.359 0.000 2.532 72 S HA 0.278 4.746 4.470 -0.005 0.000 0.256 72 S C -0.140 174.258 174.600 -0.336 0.000 1.298 72 S CA -0.852 57.179 58.200 -0.281 0.000 1.166 72 S CB -0.030 63.023 63.200 -0.245 0.000 1.022 72 S HN 0.489 nan 8.310 nan 0.000 0.480 73 D N 2.963 123.205 120.400 -0.263 0.000 1.984 73 D HA -0.030 4.607 4.640 -0.005 0.000 0.251 73 D C 1.233 177.398 176.300 -0.225 0.000 1.191 73 D CA 2.131 55.978 54.000 -0.255 0.000 0.951 73 D CB 0.091 40.795 40.800 -0.160 0.000 1.290 73 D HN 1.207 nan 8.370 nan 0.000 0.517 74 H N -3.569 115.403 119.070 -0.162 0.000 3.620 74 H HA -0.136 4.417 4.556 -0.005 0.000 0.169 74 H C 0.207 175.465 175.328 -0.116 0.000 0.912 74 H CA 0.783 56.759 56.048 -0.121 0.000 1.226 74 H CB -1.915 27.779 29.762 -0.112 0.000 0.963 74 H HN 0.246 nan 8.280 nan 0.000 0.401 75 L N 1.519 122.642 121.223 -0.168 0.000 2.395 75 L HA 0.564 4.901 4.340 -0.005 0.000 0.269 75 L C -1.500 175.351 176.870 -0.032 0.000 1.133 75 L CA -2.017 52.741 54.840 -0.137 0.000 0.812 75 L CB 0.863 42.716 42.059 -0.344 0.000 1.125 75 L HN 0.357 nan 8.230 nan 0.000 0.452 76 P HA 0.057 nan 4.420 nan 0.000 0.265 76 P C -0.175 177.169 177.300 0.074 0.000 1.187 76 P CA 0.216 63.332 63.100 0.027 0.000 0.766 76 P CB 0.413 32.124 31.700 0.017 0.000 0.820 77 K N 1.338 121.765 120.400 0.046 0.000 2.353 77 K HA 0.002 4.319 4.320 -0.005 0.000 0.195 77 K C 0.560 177.166 176.600 0.011 0.000 1.031 77 K CA 0.460 56.784 56.287 0.062 0.000 1.079 77 K CB 0.267 32.794 32.500 0.045 0.000 0.857 77 K HN 0.511 nan 8.250 nan 0.000 0.535 78 D N 1.140 121.526 120.400 -0.023 0.000 2.398 78 D HA -0.023 4.614 4.640 -0.005 0.000 0.210 78 D C 0.149 176.371 176.300 -0.129 0.000 1.094 78 D CA 0.073 54.033 54.000 -0.068 0.000 0.839 78 D CB 0.202 40.966 40.800 -0.060 0.000 0.963 78 D HN 0.137 nan 8.370 nan 0.000 0.506 79 K N -0.752 119.577 120.400 -0.118 0.000 2.522 79 K HA 0.452 4.769 4.320 -0.005 0.000 0.275 79 K C -0.702 175.825 176.600 -0.122 0.000 1.006 79 K CA -0.877 55.292 56.287 -0.196 0.000 0.890 79 K CB 1.816 34.209 32.500 -0.178 0.000 1.475 79 K HN -0.233 nan 8.250 nan 0.000 0.441 80 E N 0.728 120.822 120.200 -0.178 0.000 2.392 80 E HA 0.203 4.550 4.350 -0.005 0.000 0.259 80 E C -0.650 175.982 176.600 0.054 0.000 1.108 80 E CA -0.186 56.201 56.400 -0.022 0.000 0.916 80 E CB 1.374 31.060 29.700 -0.023 0.000 0.989 80 E HN 0.438 nan 8.360 nan 0.000 0.432 81 S N 0.487 116.300 115.700 0.188 0.000 2.599 81 S HA 0.545 5.012 4.470 -0.005 0.000 0.294 81 S C -1.230 173.408 174.600 0.064 0.000 1.094 81 S CA -0.742 57.536 58.200 0.130 0.000 0.931 81 S CB 2.132 65.538 63.200 0.344 0.000 1.093 81 S HN 0.282 nan 8.310 nan 0.000 0.488 82 V N 2.334 122.036 119.914 -0.353 0.000 2.925 82 V HA 0.759 4.876 4.120 -0.005 0.000 0.311 82 V C -2.234 173.223 176.094 -1.062 0.000 1.104 82 V CA -0.396 61.575 62.300 -0.549 0.000 0.954 82 V CB 1.725 33.167 31.823 -0.635 0.000 1.022 82 V HN 0.918 nan 8.190 nan 0.000 0.427 83 Y N 2.534 122.596 120.300 -0.397 0.000 2.609 83 Y HA 0.539 5.085 4.550 -0.006 0.000 0.342 83 Y C -1.001 174.682 175.900 -0.362 0.000 1.058 83 Y CA -0.741 57.194 58.100 -0.276 0.000 1.055 83 Y CB 1.988 40.392 38.460 -0.093 0.000 1.292 83 Y HN 0.645 nan 8.280 nan 0.000 0.476 84 W N 3.216 124.537 121.300 0.035 0.000 2.291 84 W HA 0.510 5.167 4.660 -0.005 0.000 0.312 84 W C -0.883 175.582 176.519 -0.089 0.000 1.061 84 W CA -0.618 56.697 57.345 -0.051 0.000 1.296 84 W CB 1.135 30.565 29.460 -0.050 0.000 1.223 84 W HN 0.183 nan 8.180 nan 0.000 0.421 85 L N 5.925 127.232 121.223 0.141 0.000 2.361 85 L HA 0.267 4.605 4.340 -0.005 0.000 0.278 85 L C -0.193 176.585 176.870 -0.153 0.000 1.113 85 L CA 0.319 55.144 54.840 -0.025 0.000 0.849 85 L CB -0.060 41.996 42.059 -0.004 0.000 1.155 85 L HN 0.342 nan 8.230 nan 0.000 0.452 86 N N 5.379 123.784 118.700 -0.491 0.000 2.400 86 N HA 0.398 5.135 4.740 -0.005 0.000 0.288 86 N C -1.450 173.714 175.510 -0.577 0.000 1.024 86 N CA -0.607 51.979 53.050 -0.774 0.000 0.894 86 N CB 2.346 39.740 38.487 -1.822 0.000 1.173 86 N HN 0.421 nan 8.380 nan 0.000 0.487 87 L N 2.656 123.710 121.223 -0.283 0.000 2.342 87 L HA 0.306 4.643 4.340 -0.005 0.000 0.276 87 L C -0.811 176.067 176.870 0.013 0.000 0.997 87 L CA -0.511 54.297 54.840 -0.052 0.000 0.838 87 L CB 1.392 43.466 42.059 0.025 0.000 1.224 87 L HN 0.464 nan 8.230 nan 0.000 0.416 88 Q N 3.014 122.890 119.800 0.126 0.000 2.348 88 Q HA 0.389 4.726 4.340 -0.005 0.000 0.265 88 Q C -1.061 175.027 176.000 0.146 0.000 0.998 88 Q CA -0.325 55.591 55.803 0.188 0.000 0.831 88 Q CB 1.121 30.093 28.738 0.390 0.000 1.251 88 Q HN 0.578 nan 8.270 nan 0.000 0.456 89 D N 3.517 124.004 120.400 0.146 0.000 2.472 89 D HA 0.118 4.755 4.640 -0.005 0.000 0.237 89 D C -0.331 176.090 176.300 0.201 0.000 1.141 89 D CA 0.680 54.813 54.000 0.223 0.000 0.875 89 D CB 0.584 41.556 40.800 0.286 0.000 1.192 89 D HN 0.554 nan 8.370 nan 0.000 0.450 90 I N 4.171 124.857 120.570 0.194 0.000 2.495 90 I HA 0.198 4.365 4.170 -0.005 0.000 0.277 90 I C -2.272 173.807 176.117 -0.062 0.000 1.045 90 I CA -2.016 59.331 61.300 0.079 0.000 1.135 90 I CB 1.607 39.643 38.000 0.060 0.000 1.241 90 I HN 0.014 nan 8.210 nan 0.000 0.469 91 P HA 0.224 nan 4.420 nan 0.000 0.272 91 P C -2.491 174.557 177.300 -0.421 0.000 1.240 91 P CA -1.264 61.511 63.100 -0.540 0.000 0.791 91 P CB -0.552 30.984 31.700 -0.273 0.000 0.978 92 P HA 0.066 nan 4.420 nan 0.000 0.266 92 P C -0.276 176.926 177.300 -0.164 0.000 1.195 92 P CA 0.183 63.117 63.100 -0.276 0.000 0.768 92 P CB -0.014 31.536 31.700 -0.249 0.000 0.838 93 A N 3.727 126.485 122.820 -0.104 0.000 2.561 93 A HA 0.043 4.360 4.320 -0.005 0.000 0.234 93 A C 0.430 177.979 177.584 -0.058 0.000 1.055 93 A CA -0.076 51.922 52.037 -0.066 0.000 0.756 93 A CB -0.565 18.409 19.000 -0.044 0.000 0.986 93 A HN 0.573 nan 8.150 nan 0.000 0.505 94 L N 1.046 122.242 121.223 -0.044 0.000 2.456 94 L HA 0.300 4.637 4.340 -0.005 0.000 0.272 94 L C 1.268 178.122 176.870 -0.027 0.000 1.189 94 L CA 0.294 55.113 54.840 -0.034 0.000 0.846 94 L CB 0.428 42.472 42.059 -0.025 0.000 1.111 94 L HN 0.948 nan 8.230 nan 0.000 0.475 95 E N 3.554 123.741 120.200 -0.023 0.000 1.936 95 E HA 0.488 4.835 4.350 -0.005 0.000 0.267 95 E C 0.616 177.209 176.600 -0.012 0.000 1.076 95 E CA 0.168 56.558 56.400 -0.017 0.000 0.870 95 E CB 0.408 30.099 29.700 -0.015 0.000 1.093 95 E HN 0.934 nan 8.360 nan 0.000 0.411 96 G N 1.625 110.418 108.800 -0.011 0.000 2.525 96 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.248 96 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.248 96 G C 0.763 175.658 174.900 -0.009 0.000 1.238 96 G CA -0.146 44.949 45.100 -0.009 0.000 0.926 96 G HN 1.259 nan 8.290 nan 0.000 0.574 97 S N 0.509 116.205 115.700 -0.006 0.000 2.603 97 S HA 0.702 5.169 4.470 -0.005 0.000 0.268 97 S C 0.844 175.441 174.600 -0.005 0.000 1.317 97 S CA 1.215 59.412 58.200 -0.005 0.000 1.012 97 S CB 0.988 64.185 63.200 -0.004 0.000 0.926 97 S HN 2.384 nan 8.310 nan 0.000 0.539 98 G N 0.206 109.003 108.800 -0.004 0.000 2.350 98 G HA2 0.248 4.206 3.960 -0.005 0.000 0.276 98 G HA3 0.248 4.206 3.960 -0.005 0.000 0.276 98 G C -1.912 172.987 174.900 -0.001 0.000 1.313 98 G CA -0.999 44.100 45.100 -0.002 0.000 0.903 98 G HN 0.611 nan 8.290 nan 0.000 0.490 99 I N 1.759 122.330 120.570 0.001 0.000 2.420 99 I HA 0.566 4.733 4.170 -0.005 0.000 0.282 99 I C 0.652 176.773 176.117 0.006 0.000 1.019 99 I CA -0.680 60.623 61.300 0.005 0.000 1.130 99 I CB 1.559 39.564 38.000 0.009 0.000 1.262 99 I HN 0.786 nan 8.210 nan 0.000 0.454 100 A N 6.819 129.642 122.820 0.004 0.000 2.366 100 A HA 0.665 4.983 4.320 -0.005 0.000 0.272 100 A C -0.257 177.340 177.584 0.022 0.000 1.135 100 A CA -0.261 51.778 52.037 0.003 0.000 0.804 100 A CB 0.499 19.494 19.000 -0.008 0.000 1.064 100 A HN 0.467 nan 8.150 nan 0.000 0.499 101 V N 1.416 121.354 119.914 0.039 0.000 2.555 101 V HA 0.772 4.890 4.120 -0.005 0.000 0.302 101 V C 0.324 176.477 176.094 0.098 0.000 1.038 101 V CA -0.139 62.198 62.300 0.061 0.000 0.887 101 V CB 1.352 33.215 31.823 0.068 0.000 0.991 101 V HN 1.270 nan 8.190 nan 0.000 0.434 102 A N 4.272 127.151 122.820 0.098 0.000 2.422 102 A HA 0.831 5.148 4.320 -0.005 0.000 0.302 102 A C -1.395 176.254 177.584 0.109 0.000 1.041 102 A CA -0.554 51.565 52.037 0.137 0.000 0.708 102 A CB 1.603 20.672 19.000 0.115 0.000 1.257 102 A HN 0.868 nan 8.150 nan 0.000 0.414 103 L N 2.064 123.355 121.223 0.113 0.000 2.275 103 L HA 0.625 4.962 4.340 -0.005 0.000 0.288 103 L C 0.318 177.226 176.870 0.064 0.000 1.046 103 L CA -0.140 54.738 54.840 0.064 0.000 0.805 103 L CB 0.935 43.012 42.059 0.030 0.000 1.193 103 L HN 0.737 nan 8.230 nan 0.000 0.426 104 R N 3.268 123.797 120.500 0.049 0.000 2.294 104 R HA 0.538 4.875 4.340 -0.005 0.000 0.319 104 R C -1.039 175.252 176.300 -0.014 0.000 0.984 104 R CA -0.361 55.760 56.100 0.034 0.000 0.861 104 R CB 0.955 31.290 30.300 0.058 0.000 1.104 104 R HN 0.759 nan 8.270 nan 0.000 0.451 105 T N 4.561 119.097 114.554 -0.031 0.000 2.794 105 T HA 0.268 4.615 4.350 -0.005 0.000 0.280 105 T C -0.768 173.887 174.700 -0.074 0.000 0.987 105 T CA -0.508 61.572 62.100 -0.033 0.000 0.993 105 T CB 1.158 70.028 68.868 0.004 0.000 0.939 105 T HN 0.436 nan 8.240 nan 0.000 0.449 106 K N 3.849 124.203 120.400 -0.076 0.000 2.463 106 K HA 0.659 4.976 4.320 -0.005 0.000 0.255 106 K C -1.362 175.294 176.600 0.093 0.000 0.942 106 K CA -0.795 55.435 56.287 -0.095 0.000 0.814 106 K CB 0.561 32.867 32.500 -0.323 0.000 1.122 106 K HN 0.526 nan 8.250 nan 0.000 0.425 107 L N 0.170 121.563 121.223 0.283 0.000 2.409 107 L HA 0.622 4.959 4.340 -0.005 0.000 0.255 107 L C -1.147 175.915 176.870 0.321 0.000 1.027 107 L CA -1.197 53.866 54.840 0.372 0.000 0.834 107 L CB 1.335 43.531 42.059 0.227 0.000 1.426 107 L HN 0.299 nan 8.230 nan 0.000 0.411 108 K N 1.136 121.569 120.400 0.056 0.000 2.249 108 K HA 0.560 4.877 4.320 -0.005 0.000 0.280 108 K C -1.076 175.358 176.600 -0.277 0.000 1.033 108 K CA -0.390 55.657 56.287 -0.400 0.000 0.946 108 K CB 1.326 33.329 32.500 -0.827 0.000 1.005 108 K HN 0.529 nan 8.250 nan 0.000 0.469 109 L N 4.880 125.919 121.223 -0.306 0.000 2.295 109 L HA 0.405 4.742 4.340 -0.005 0.000 0.281 109 L C -1.472 175.283 176.870 -0.191 0.000 1.018 109 L CA -0.193 54.566 54.840 -0.135 0.000 0.841 109 L CB 0.116 42.113 42.059 -0.104 0.000 1.218 109 L HN 0.394 nan 8.230 nan 0.000 0.424 110 F N 4.533 124.505 119.950 0.037 0.000 2.396 110 F HA 0.301 4.826 4.527 -0.003 0.000 0.343 110 F C -0.341 175.549 175.800 0.151 0.000 1.104 110 F CA 0.047 58.085 58.000 0.064 0.000 1.161 110 F CB 0.839 39.844 39.000 0.009 0.000 1.146 110 F HN 0.423 nan 8.300 nan 0.000 0.522 111 Y N 4.022 124.498 120.300 0.293 0.000 2.335 111 Y HA 0.453 5.001 4.550 -0.004 0.000 0.339 111 Y C -0.286 175.754 175.900 0.233 0.000 0.987 111 Y CA -1.055 57.213 58.100 0.279 0.000 1.140 111 Y CB 0.726 39.381 38.460 0.326 0.000 1.173 111 Y HN 0.576 nan 8.280 nan 0.000 0.486 112 R N 8.620 128.848 120.500 -0.453 0.000 2.312 112 R HA 0.458 4.796 4.340 -0.005 0.000 0.310 112 R C -2.881 173.142 176.300 -0.461 0.000 1.064 112 R CA -2.151 53.772 56.100 -0.295 0.000 0.983 112 R CB 0.688 30.922 30.300 -0.110 0.000 1.139 112 R HN 0.430 nan 8.270 nan 0.000 0.536 113 P HA -0.055 nan 4.420 nan 0.000 0.269 113 P C -0.070 177.186 177.300 -0.074 0.000 1.211 113 P CA 0.020 63.058 63.100 -0.104 0.000 0.781 113 P CB 0.714 32.440 31.700 0.044 0.000 0.877 114 K N 1.678 122.074 120.400 -0.008 0.000 2.089 114 K HA -0.236 4.082 4.320 -0.005 0.000 0.210 114 K C 1.920 178.518 176.600 -0.004 0.000 1.048 114 K CA 2.199 58.487 56.287 0.001 0.000 0.926 114 K CB -0.665 31.852 32.500 0.028 0.000 0.714 114 K HN 0.482 nan 8.250 nan 0.000 0.448 115 A N 0.472 123.289 122.820 -0.005 0.000 2.121 115 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 115 A C 1.700 179.278 177.584 -0.010 0.000 1.154 115 A CA 1.116 53.148 52.037 -0.009 0.000 0.679 115 A CB -0.233 18.757 19.000 -0.017 0.000 0.795 115 A HN 0.212 nan 8.150 nan 0.000 0.458 116 L N -1.176 120.035 121.223 -0.020 0.000 2.766 116 L HA 0.223 4.561 4.340 -0.005 0.000 0.242 116 L C 1.583 178.513 176.870 0.101 0.000 1.136 116 L CA -0.110 54.741 54.840 0.019 0.000 0.933 116 L CB -0.019 41.960 42.059 -0.133 0.000 1.241 116 L HN 0.272 nan 8.230 nan 0.000 0.522 117 L N 1.042 122.284 121.223 0.032 0.000 2.261 117 L HA -0.189 4.148 4.340 -0.005 0.000 0.216 117 L C 2.703 179.585 176.870 0.019 0.000 1.114 117 L CA 1.801 56.651 54.840 0.015 0.000 0.777 117 L CB -0.467 41.587 42.059 -0.010 0.000 0.910 117 L HN 0.487 nan 8.230 nan 0.000 0.440 118 E N -0.433 119.786 120.200 0.033 0.000 2.473 118 E HA 0.195 4.543 4.350 -0.005 0.000 0.204 118 E C 1.691 178.293 176.600 0.004 0.000 0.994 118 E CA 0.557 56.964 56.400 0.012 0.000 0.945 118 E CB 0.202 29.909 29.700 0.011 0.000 0.990 118 E HN 0.433 nan 8.360 nan 0.000 0.493 119 G N 0.189 109.017 108.800 0.046 0.000 3.605 119 G HA2 0.229 4.186 3.960 -0.005 0.000 0.277 119 G HA3 0.229 4.186 3.960 -0.005 0.000 0.277 119 G C 1.351 176.114 174.900 -0.230 0.000 1.093 119 G CA 0.362 45.462 45.100 0.002 0.000 0.821 119 G HN 0.247 nan 8.290 nan 0.000 0.532 120 R N 1.112 121.380 120.500 -0.387 0.000 2.066 120 R HA 0.064 4.401 4.340 -0.005 0.000 0.232 120 R C 1.665 177.630 176.300 -0.557 0.000 1.131 120 R CA 1.442 57.052 56.100 -0.817 0.000 0.955 120 R CB -0.796 29.179 30.300 -0.541 0.000 0.851 120 R HN 0.205 nan 8.270 nan 0.000 0.432 121 K N 0.732 120.938 120.400 -0.323 0.000 2.437 121 K HA 0.260 4.577 4.320 -0.005 0.000 0.277 121 K C 1.012 177.358 176.600 -0.424 0.000 1.073 121 K CA 0.642 56.777 56.287 -0.253 0.000 1.105 121 K CB -1.521 30.932 32.500 -0.079 0.000 0.881 121 K HN 0.738 nan 8.250 nan 0.000 0.475 122 G N 0.901 109.173 108.800 -0.879 0.000 2.168 122 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.257 122 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.257 122 G C 1.360 175.732 174.900 -0.880 0.000 0.997 122 G CA 1.009 45.164 45.100 -1.575 0.000 0.708 122 G HN 2.036 nan 8.290 nan 0.000 0.520 123 A N -0.277 122.169 122.820 -0.623 0.000 2.076 123 A HA 0.058 4.375 4.320 -0.005 0.000 0.220 123 A C 1.969 179.416 177.584 -0.228 0.000 1.160 123 A CA 2.202 54.076 52.037 -0.272 0.000 0.653 123 A CB -0.295 18.593 19.000 -0.187 0.000 0.801 123 A HN 0.610 nan 8.150 nan 0.000 0.455 124 E N 0.261 120.012 120.200 -0.749 0.000 2.273 124 E HA -0.180 4.167 4.350 -0.005 0.000 0.198 124 E C 1.558 177.953 176.600 -0.341 0.000 1.002 124 E CA 1.244 57.121 56.400 -0.873 0.000 0.828 124 E CB -0.235 28.799 29.700 -1.109 0.000 0.747 124 E HN 0.756 nan 8.360 nan 0.000 0.491 125 E N -0.698 119.343 120.200 -0.264 0.000 2.515 125 E HA -0.047 4.300 4.350 -0.005 0.000 0.201 125 E C 1.560 178.152 176.600 -0.014 0.000 1.071 125 E CA 0.550 56.915 56.400 -0.058 0.000 0.880 125 E CB 0.096 29.789 29.700 -0.013 0.000 0.828 125 E HN 0.338 nan 8.360 nan 0.000 0.540 126 G N 0.474 109.271 108.800 -0.005 0.000 2.921 126 G HA2 0.104 4.061 3.960 -0.005 0.000 0.213 126 G HA3 0.104 4.061 3.960 -0.005 0.000 0.213 126 G C 0.617 175.568 174.900 0.084 0.000 1.143 126 G CA -0.428 44.702 45.100 0.050 0.000 0.764 126 G HN 0.031 nan 8.290 nan 0.000 0.542 127 I N 2.323 122.953 120.570 0.100 0.000 2.775 127 I HA 0.042 4.209 4.170 -0.005 0.000 0.290 127 I C 0.126 176.309 176.117 0.111 0.000 1.203 127 I CA 0.382 61.773 61.300 0.151 0.000 1.433 127 I CB 0.951 39.064 38.000 0.189 0.000 1.354 127 I HN -0.032 nan 8.210 nan 0.000 0.579 128 S N 6.645 122.415 115.700 0.116 0.000 2.537 128 S HA 0.579 5.046 4.470 -0.005 0.000 0.301 128 S C -0.647 174.011 174.600 0.095 0.000 1.092 128 S CA -0.694 57.558 58.200 0.086 0.000 1.048 128 S CB 1.969 65.208 63.200 0.065 0.000 1.053 128 S HN 0.337 nan 8.310 nan 0.000 0.501 129 L N 2.675 123.941 121.223 0.070 0.000 2.282 129 L HA 0.475 4.812 4.340 -0.005 0.000 0.288 129 L C -0.643 176.258 176.870 0.052 0.000 1.033 129 L CA 0.229 55.107 54.840 0.063 0.000 0.807 129 L CB 0.885 42.972 42.059 0.047 0.000 1.209 129 L HN 0.689 nan 8.230 nan 0.000 0.423 130 Q N 3.376 123.207 119.800 0.052 0.000 2.323 130 Q HA 0.682 5.020 4.340 -0.005 0.000 0.271 130 Q C -0.542 175.479 176.000 0.036 0.000 1.048 130 Q CA -0.559 55.269 55.803 0.042 0.000 0.792 130 Q CB 1.892 30.656 28.738 0.044 0.000 1.280 130 Q HN 0.853 nan 8.270 nan 0.000 0.441 131 S N 0.979 116.696 115.700 0.028 0.000 2.565 131 S HA 0.803 5.270 4.470 -0.005 0.000 0.274 131 S C 0.185 174.799 174.600 0.023 0.000 1.309 131 S CA -0.088 58.126 58.200 0.024 0.000 1.043 131 S CB 0.532 63.744 63.200 0.020 0.000 0.939 131 S HN 0.629 nan 8.310 nan 0.000 0.504 136 R N 0.611 121.121 120.500 0.017 0.000 2.457 136 R HA 0.579 4.917 4.340 -0.005 0.000 0.284 136 R C -0.503 175.810 176.300 0.023 0.000 1.024 136 R CA -0.101 56.011 56.100 0.020 0.000 1.025 136 R CB 1.077 31.390 30.300 0.022 0.000 1.063 136 R HN 0.040 nan 8.270 nan 0.000 0.493 137 T N 4.403 118.972 114.554 0.024 0.000 2.738 137 T HA 0.307 4.654 4.350 -0.005 0.000 0.298 137 T C -0.195 174.527 174.700 0.036 0.000 0.962 137 T CA -0.415 61.701 62.100 0.027 0.000 0.972 137 T CB 0.494 69.375 68.868 0.022 0.000 0.928 137 T HN 0.157 nan 8.240 nan 0.000 0.474 138 M N 3.795 123.423 119.600 0.046 0.000 2.268 138 M HA 0.425 4.902 4.480 -0.005 0.000 0.344 138 M C -0.533 175.820 176.300 0.088 0.000 1.106 138 M CA -1.281 54.059 55.300 0.066 0.000 1.010 138 M CB 1.308 33.948 32.600 0.068 0.000 1.649 138 M HN 0.398 nan 8.290 nan 0.000 0.443 139 L N 4.983 126.274 121.223 0.113 0.000 2.257 139 L HA 0.583 4.920 4.340 -0.005 0.000 0.290 139 L C -1.089 175.982 176.870 0.335 0.000 1.044 139 L CA -0.228 54.712 54.840 0.165 0.000 0.810 139 L CB 0.885 42.991 42.059 0.078 0.000 1.193 139 L HN 0.478 nan 8.230 nan 0.000 0.425 140 V N 4.578 124.676 119.914 0.307 0.000 2.487 140 V HA 0.362 4.479 4.120 -0.005 0.000 0.298 140 V C 0.005 176.177 176.094 0.129 0.000 1.028 140 V CA -0.840 61.592 62.300 0.220 0.000 0.860 140 V CB 1.561 33.443 31.823 0.100 0.000 0.991 140 V HN 0.722 nan 8.190 nan 0.000 0.427 141 N N 3.539 122.104 118.700 -0.225 0.000 2.819 141 N HA 0.016 4.753 4.740 -0.005 0.000 0.284 141 N C 0.765 176.175 175.510 -0.166 0.000 1.196 141 N CA -0.048 52.769 53.050 -0.388 0.000 1.114 141 N CB 0.447 38.287 38.487 -1.077 0.000 1.437 141 N HN 0.859 nan 8.380 nan 0.000 0.518 142 T N -0.576 113.964 114.554 -0.024 0.000 3.591 142 T HA 0.212 4.560 4.350 -0.005 0.000 0.232 142 T C 0.473 175.180 174.700 0.013 0.000 1.116 142 T CA -0.668 61.424 62.100 -0.014 0.000 1.063 142 T CB -0.700 68.177 68.868 0.016 0.000 1.227 142 T HN 0.375 nan 8.240 nan 0.000 0.685 143 T N -1.957 112.586 114.554 -0.018 0.000 2.864 143 T HA 0.593 4.941 4.350 -0.005 0.000 0.299 143 T C -3.012 171.599 174.700 -0.148 0.000 1.166 143 T CA -1.797 60.312 62.100 0.014 0.000 1.007 143 T CB 2.130 71.128 68.868 0.216 0.000 1.219 143 T HN -0.128 nan 8.240 nan 0.000 0.506 144 P HA 0.266 nan 4.420 nan 0.000 0.257 144 P C -0.940 175.934 177.300 -0.710 0.000 1.325 144 P CA -0.013 62.812 63.100 -0.459 0.000 0.850 144 P CB -0.512 30.870 31.700 -0.530 0.000 1.324 145 Y N -0.361 119.685 120.300 -0.423 0.000 2.446 145 Y HA 0.411 4.958 4.550 -0.005 0.000 0.338 145 Y C 0.912 176.233 175.900 -0.965 0.000 1.055 145 Y CA -1.235 56.473 58.100 -0.653 0.000 1.101 145 Y CB 1.142 39.193 38.460 -0.681 0.000 1.221 145 Y HN -0.291 nan 8.280 nan 0.000 0.460 146 I N 3.846 124.138 120.570 -0.463 0.000 2.371 146 I HA 0.190 4.357 4.170 -0.005 0.000 0.290 146 I C -0.881 175.091 176.117 -0.243 0.000 1.028 146 I CA -0.001 61.124 61.300 -0.291 0.000 1.345 146 I CB 0.185 38.241 38.000 0.094 0.000 1.407 146 I HN 0.325 nan 8.210 nan 0.000 0.501 147 F N 4.137 124.193 119.950 0.175 0.000 2.541 147 F HA 0.726 5.250 4.527 -0.004 0.000 0.331 147 F C 0.319 176.251 175.800 0.219 0.000 1.057 147 F CA -1.311 56.798 58.000 0.181 0.000 0.975 147 F CB 1.637 40.779 39.000 0.237 0.000 1.246 147 F HN 0.342 nan 8.300 nan 0.000 0.484 148 A N 2.892 125.950 122.820 0.397 0.000 2.323 148 A HA 0.739 5.057 4.320 -0.005 0.000 0.305 148 A C -0.946 176.747 177.584 0.183 0.000 1.275 148 A CA -0.398 51.796 52.037 0.261 0.000 0.804 148 A CB -0.128 19.007 19.000 0.224 0.000 1.152 148 A HN 0.645 nan 8.150 nan 0.000 0.487 149 I N 2.837 123.482 120.570 0.124 0.000 2.362 149 I HA 0.372 4.540 4.170 -0.005 0.000 0.289 149 I C 1.243 177.368 176.117 0.014 0.000 0.994 149 I CA -0.389 60.935 61.300 0.040 0.000 1.158 149 I CB 2.108 40.072 38.000 -0.060 0.000 1.315 149 I HN 0.713 nan 8.210 nan 0.000 0.451 150 G N 3.483 112.295 108.800 0.021 0.000 2.608 150 G HA2 0.097 4.054 3.960 -0.005 0.000 0.210 150 G HA3 0.097 4.054 3.960 -0.005 0.000 0.210 150 G C 0.429 175.327 174.900 -0.003 0.000 1.139 150 G CA 0.240 45.350 45.100 0.017 0.000 0.812 150 G HN 0.494 nan 8.290 nan 0.000 0.529 151 S N -0.662 115.031 115.700 -0.011 0.000 2.546 151 S HA 0.613 5.080 4.470 -0.005 0.000 0.272 151 S C -1.179 173.405 174.600 -0.026 0.000 1.140 151 S CA -0.537 57.652 58.200 -0.018 0.000 0.920 151 S CB 1.454 64.646 63.200 -0.014 0.000 1.083 151 S HN 0.148 nan 8.310 nan 0.000 0.476 152 L N 3.633 124.838 121.223 -0.030 0.000 2.313 152 L HA 0.602 4.940 4.340 -0.005 0.000 0.283 152 L C -1.313 175.545 176.870 -0.020 0.000 1.013 152 L CA -0.886 53.936 54.840 -0.030 0.000 0.816 152 L CB 1.093 43.129 42.059 -0.038 0.000 1.236 152 L HN 0.322 nan 8.230 nan 0.000 0.419 153 L N 3.025 124.238 121.223 -0.016 0.000 2.329 153 L HA 0.400 4.737 4.340 -0.005 0.000 0.279 153 L C 0.021 176.886 176.870 -0.009 0.000 1.014 153 L CA -0.459 54.372 54.840 -0.014 0.000 0.814 153 L CB 1.509 43.557 42.059 -0.018 0.000 1.257 153 L HN 0.561 nan 8.230 nan 0.000 0.424 154 D N 1.224 121.619 120.400 -0.008 0.000 2.411 154 D HA 0.182 4.820 4.640 -0.005 0.000 0.251 154 D C 1.272 177.569 176.300 -0.005 0.000 1.201 154 D CA -0.018 53.980 54.000 -0.005 0.000 0.996 154 D CB 0.519 41.316 40.800 -0.004 0.000 1.101 154 D HN 0.530 nan 8.370 nan 0.000 0.504 155 G N -1.232 107.566 108.800 -0.002 0.000 2.475 155 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.220 155 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.220 155 G C 1.552 176.449 174.900 -0.006 0.000 1.125 155 G CA 1.248 46.346 45.100 -0.002 0.000 0.755 155 G HN 0.813 nan 8.290 nan 0.000 0.565 156 N N -0.148 118.548 118.700 -0.007 0.000 2.457 156 N HA 0.324 5.062 4.740 -0.005 0.000 0.180 156 N C 1.970 177.473 175.510 -0.012 0.000 1.050 156 N CA 1.461 54.506 53.050 -0.008 0.000 0.906 156 N CB -0.358 38.124 38.487 -0.007 0.000 0.968 156 N HN 1.293 nan 8.380 nan 0.000 0.445 157 G N -2.851 105.941 108.800 -0.013 0.000 2.201 157 G HA2 0.284 4.241 3.960 -0.005 0.000 0.212 157 G HA3 0.284 4.241 3.960 -0.005 0.000 0.212 157 G C 0.482 175.371 174.900 -0.017 0.000 0.994 157 G CA 0.966 46.056 45.100 -0.018 0.000 0.644 157 G HN 1.204 nan 8.290 nan 0.000 0.508 158 K N 0.957 121.349 120.400 -0.014 0.000 2.219 158 K HA 0.699 5.016 4.320 -0.005 0.000 0.258 158 K C 0.544 177.136 176.600 -0.013 0.000 1.008 158 K CA 0.450 56.729 56.287 -0.013 0.000 0.928 158 K CB 0.331 nan 32.500 nan 0.000 0.983 158 K HN 0.706 nan 8.250 nan 0.000 0.484 159 K N 1.469 121.862 120.400 -0.013 0.000 2.368 159 K HA 0.226 4.543 4.320 -0.005 0.000 0.282 159 K C -0.641 175.953 176.600 -0.011 0.000 1.035 159 K CA -0.078 56.201 56.287 -0.013 0.000 0.973 159 K CB 0.107 32.600 32.500 -0.012 0.000 0.957 159 K HN 0.557 nan 8.250 nan 0.000 0.474 160 I N 3.510 124.073 120.570 -0.012 0.000 2.385 160 I HA 0.214 4.381 4.170 -0.005 0.000 0.294 160 I C 0.210 176.320 176.117 -0.012 0.000 0.988 160 I CA -0.698 60.596 61.300 -0.011 0.000 1.265 160 I CB 1.725 39.718 38.000 -0.012 0.000 1.388 160 I HN 0.661 nan 8.210 nan 0.000 0.480 161 A N 4.474 127.288 122.820 -0.009 0.000 2.327 161 A HA 0.695 5.012 4.320 -0.005 0.000 0.283 161 A C 0.058 177.636 177.584 -0.009 0.000 1.127 161 A CA -0.296 51.736 52.037 -0.008 0.000 0.810 161 A CB 0.471 19.468 19.000 -0.005 0.000 1.066 161 A HN 0.749 nan 8.150 nan 0.000 0.492 162 T N 0.136 114.684 114.554 -0.009 0.000 2.876 162 T HA 0.578 4.925 4.350 -0.005 0.000 0.289 162 T C -0.472 174.226 174.700 -0.003 0.000 1.014 162 T CA -0.760 61.334 62.100 -0.010 0.000 0.986 162 T CB 1.376 70.232 68.868 -0.020 0.000 1.021 162 T HN 0.728 nan 8.240 nan 0.000 0.458 163 D N 1.637 122.037 120.400 -0.000 0.000 2.384 163 D HA 0.127 4.764 4.640 -0.005 0.000 0.244 163 D C 1.624 177.929 176.300 0.007 0.000 1.251 163 D CA 0.018 54.021 54.000 0.005 0.000 0.961 163 D CB -0.023 40.782 40.800 0.007 0.000 1.116 163 D HN 0.709 nan 8.370 nan 0.000 0.484 164 N N 0.120 118.826 118.700 0.010 0.000 2.021 164 N HA -0.188 4.549 4.740 -0.005 0.000 0.198 164 N C 2.115 177.636 175.510 0.019 0.000 1.041 164 N CA 2.492 55.551 53.050 0.014 0.000 0.862 164 N CB -1.644 nan 38.487 nan 0.000 1.048 164 N HN 0.637 nan 8.380 nan 0.000 0.427 165 G N -1.097 107.715 108.800 0.020 0.000 2.422 165 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.218 165 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.218 165 G C 1.798 176.714 174.900 0.026 0.000 1.146 165 G CA 1.854 46.970 45.100 0.026 0.000 0.769 165 G HN 0.545 nan 8.290 nan 0.000 0.547 166 T N 0.725 115.288 114.554 0.015 0.000 2.857 166 T HA -0.057 4.290 4.350 -0.005 0.000 0.266 166 T C 2.683 177.379 174.700 -0.007 0.000 1.048 166 T CA 1.636 63.739 62.100 0.004 0.000 1.139 166 T CB -0.329 68.536 68.868 -0.005 0.000 0.874 166 T HN 0.292 nan 8.240 nan 0.000 0.455 167 T N 1.664 116.217 114.554 -0.000 0.000 2.788 167 T HA -0.134 4.213 4.350 -0.005 0.000 0.268 167 T C 2.057 176.768 174.700 0.019 0.000 1.044 167 T CA 1.304 63.404 62.100 0.000 0.000 1.139 167 T CB -0.224 68.649 68.868 0.008 0.000 0.867 167 T HN 0.290 nan 8.240 nan 0.000 0.454 168 Q N 1.235 121.055 119.800 0.034 0.000 2.083 168 Q HA 0.048 4.385 4.340 -0.005 0.000 0.198 168 Q C 2.120 178.164 176.000 0.074 0.000 0.969 168 Q CA 1.519 57.357 55.803 0.058 0.000 0.838 168 Q CB -0.122 28.650 28.738 0.058 0.000 0.900 168 Q HN 0.369 nan 8.270 nan 0.000 0.436 169 K N -0.225 120.214 120.400 0.064 0.000 2.057 169 K HA -0.085 4.232 4.320 -0.005 0.000 0.207 169 K C 1.937 178.596 176.600 0.099 0.000 1.049 169 K CA 1.375 57.718 56.287 0.093 0.000 0.931 169 K CB -0.169 32.385 32.500 0.089 0.000 0.714 169 K HN 0.256 nan 8.250 nan 0.000 0.440 170 L N 0.846 122.066 121.223 -0.005 0.000 2.275 170 L HA -0.128 4.210 4.340 -0.005 0.000 0.215 170 L C 1.950 178.844 176.870 0.040 0.000 1.119 170 L CA 0.618 55.387 54.840 -0.118 0.000 0.790 170 L CB -0.204 41.729 42.059 -0.210 0.000 0.919 170 L HN 0.194 nan 8.230 nan 0.000 0.443 171 L N -0.793 120.483 121.223 0.087 0.000 2.478 171 L HA -0.013 4.324 4.340 -0.005 0.000 0.223 171 L C 0.784 177.755 176.870 0.169 0.000 1.140 171 L CA 0.443 55.361 54.840 0.131 0.000 0.842 171 L CB 0.111 42.245 42.059 0.125 0.000 0.953 171 L HN 0.307 nan 8.230 nan 0.000 0.452 172 M N -0.529 119.178 119.600 0.178 0.000 2.952 172 M HA 0.199 4.676 4.480 -0.005 0.000 0.259 172 M C -0.924 175.513 176.300 0.229 0.000 1.306 172 M CA -0.259 55.135 55.300 0.156 0.000 0.626 172 M CB 0.739 33.402 32.600 0.105 0.000 1.423 172 M HN -0.148 nan 8.290 nan 0.000 0.459 173 F N 3.566 123.565 119.950 0.082 0.000 2.423 173 F HA 0.462 4.985 4.527 -0.005 0.000 0.356 173 F C 0.036 175.851 175.800 0.026 0.000 1.170 173 F CA -0.683 57.369 58.000 0.087 0.000 1.163 173 F CB 0.455 39.561 39.000 0.177 0.000 1.318 173 F HN 0.270 nan 8.300 nan 0.000 0.569 174 M N 6.436 125.978 119.600 -0.097 0.000 2.288 174 M HA 0.316 4.793 4.480 -0.005 0.000 0.334 174 M C -2.218 173.875 176.300 -0.345 0.000 1.150 174 M CA -2.478 52.703 55.300 -0.199 0.000 1.118 174 M CB 0.209 32.733 32.600 -0.127 0.000 1.501 174 M HN 0.204 nan 8.290 nan 0.000 0.462 175 P HA 0.039 nan 4.420 nan 0.000 0.260 175 P C 0.879 178.043 177.300 -0.227 0.000 1.172 175 P CA 1.444 64.370 63.100 -0.291 0.000 0.760 175 P CB 0.235 31.788 31.700 -0.245 0.000 0.773 176 G N 2.454 111.123 108.800 -0.219 0.000 2.268 176 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.240 176 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.240 176 G C 0.087 174.904 174.900 -0.137 0.000 1.010 176 G CA -0.181 44.832 45.100 -0.145 0.000 0.618 176 G HN 0.494 nan 8.290 nan 0.000 0.516 177 D N 1.964 122.237 120.400 -0.212 0.000 2.472 177 D HA 0.471 5.109 4.640 -0.005 0.000 0.237 177 D C 0.806 177.095 176.300 -0.018 0.000 1.141 177 D CA 0.958 54.889 54.000 -0.116 0.000 0.875 177 D CB 0.713 41.440 40.800 -0.120 0.000 1.192 177 D HN 0.829 nan 8.370 nan 0.000 0.450 178 E N -0.468 119.812 120.200 0.133 0.000 2.317 178 E HA 0.652 5.000 4.350 -0.005 0.000 0.270 178 E C -1.536 175.204 176.600 0.235 0.000 0.885 178 E CA -0.996 55.532 56.400 0.213 0.000 0.760 178 E CB 1.686 31.454 29.700 0.114 0.000 1.227 178 E HN 0.075 nan 8.360 nan 0.000 0.434 179 V N 2.084 122.134 119.914 0.227 0.000 2.686 179 V HA 0.194 4.311 4.120 -0.005 0.000 0.306 179 V C -0.548 175.588 176.094 0.070 0.000 1.065 179 V CA -0.871 61.504 62.300 0.125 0.000 0.894 179 V CB 1.711 33.568 31.823 0.057 0.000 1.004 179 V HN 0.816 nan 8.190 nan 0.000 0.424 180 Q N 3.313 123.143 119.800 0.049 0.000 2.286 180 Q HA 0.488 4.825 4.340 -0.005 0.000 0.267 180 Q C -0.580 175.430 176.000 0.016 0.000 1.028 180 Q CA -0.211 55.612 55.803 0.034 0.000 0.901 180 Q CB 1.331 30.087 28.738 0.029 0.000 1.183 180 Q HN 0.806 nan 8.270 nan 0.000 0.392 181 V N 0.271 120.193 119.914 0.014 0.000 2.715 181 V HA 0.812 4.929 4.120 -0.005 0.000 0.310 181 V C -0.278 175.819 176.094 0.006 0.000 1.054 181 V CA -0.434 61.867 62.300 0.001 0.000 0.928 181 V CB 1.262 33.081 31.823 -0.007 0.000 1.007 181 V HN 0.679 nan 8.190 nan 0.000 0.437 182 K N 1.713 122.114 120.400 0.002 0.000 3.016 182 K HA 0.807 5.125 4.320 -0.005 0.000 0.226 182 K C 0.173 176.774 176.600 0.002 0.000 1.245 182 K CA 0.194 56.483 56.287 0.004 0.000 1.174 182 K CB 0.314 nan 32.500 nan 0.000 1.572 182 K HN 2.114 nan 8.250 nan 0.000 0.462 183 G N 0.068 108.870 108.800 0.003 0.000 2.356 183 G HA2 0.309 4.266 3.960 -0.005 0.000 0.294 183 G HA3 0.309 4.266 3.960 -0.005 0.000 0.294 183 G C -1.799 173.104 174.900 0.005 0.000 1.423 183 G CA -0.842 44.260 45.100 0.003 0.000 0.806 183 G HN 0.287 nan 8.290 nan 0.000 0.527 184 N N 0.445 119.149 118.700 0.005 0.000 2.448 184 N HA 0.368 5.105 4.740 -0.005 0.000 0.250 184 N C 0.264 175.778 175.510 0.007 0.000 1.136 184 N CA -0.134 52.921 53.050 0.008 0.000 0.953 184 N CB 0.778 39.269 38.487 0.008 0.000 1.251 184 N HN 0.391 nan 8.380 nan 0.000 0.502 185 V N 3.682 123.601 119.914 0.009 0.000 2.521 185 V HA 0.058 4.176 4.120 -0.005 0.000 0.286 185 V C 1.248 177.350 176.094 0.013 0.000 1.034 185 V CA -0.164 62.141 62.300 0.007 0.000 1.045 185 V CB 1.214 33.041 31.823 0.007 0.000 0.974 185 V HN 0.442 nan 8.190 nan 0.000 0.480 186 V N 3.826 123.746 119.914 0.010 0.000 3.307 186 V HA 0.243 4.361 4.120 -0.005 0.000 0.244 186 V C 0.658 176.764 176.094 0.020 0.000 1.196 186 V CA 0.791 63.100 62.300 0.015 0.000 1.132 186 V CB 0.268 32.096 31.823 0.008 0.000 0.875 186 V HN 0.826 nan 8.190 nan 0.000 0.468 187 K N -0.030 120.378 120.400 0.013 0.000 2.482 187 K HA 0.704 5.021 4.320 -0.005 0.000 0.257 187 K C -1.543 175.065 176.600 0.014 0.000 0.969 187 K CA -0.579 55.719 56.287 0.019 0.000 0.842 187 K CB 3.224 35.723 32.500 -0.002 0.000 1.359 187 K HN 0.030 nan 8.250 nan 0.000 0.441 188 V N -1.470 118.464 119.914 0.035 0.000 2.789 188 V HA 0.521 4.638 4.120 -0.005 0.000 0.311 188 V C -1.106 175.013 176.094 0.042 0.000 1.073 188 V CA -1.000 61.315 62.300 0.024 0.000 0.921 188 V CB 1.946 33.778 31.823 0.014 0.000 1.009 188 V HN 0.576 nan 8.190 nan 0.000 0.426 189 D N 2.492 122.902 120.400 0.015 0.000 2.225 189 D HA 0.699 5.336 4.640 -0.005 0.000 0.248 189 D C -0.235 176.101 176.300 0.061 0.000 1.096 189 D CA 0.438 54.449 54.000 0.018 0.000 0.863 189 D CB 1.795 42.590 40.800 -0.009 0.000 1.156 189 D HN 0.833 nan 8.370 nan 0.000 0.450 190 S N 1.576 117.346 115.700 0.117 0.000 2.556 190 S HA 0.569 5.036 4.470 -0.005 0.000 0.271 190 S C -1.286 173.409 174.600 0.157 0.000 1.135 190 S CA -0.787 57.495 58.200 0.136 0.000 0.858 190 S CB 0.694 63.969 63.200 0.125 0.000 1.114 190 S HN 0.293 nan 8.310 nan 0.000 0.468 191 L N 4.610 125.917 121.223 0.139 0.000 2.276 191 L HA 0.441 4.778 4.340 -0.005 0.000 0.286 191 L C 0.606 177.545 176.870 0.115 0.000 1.061 191 L CA -0.896 54.021 54.840 0.128 0.000 0.807 191 L CB 0.845 42.977 42.059 0.123 0.000 1.177 191 L HN 0.783 nan 8.230 nan 0.000 0.429 192 N N 0.919 119.687 118.700 0.114 0.000 2.374 192 N HA 0.023 4.760 4.740 -0.005 0.000 0.284 192 N C 0.369 175.845 175.510 -0.057 0.000 1.280 192 N CA -0.487 52.598 53.050 0.058 0.000 0.963 192 N CB 0.283 38.854 38.487 0.140 0.000 1.141 192 N HN 0.378 nan 8.380 nan 0.000 0.565 193 D N -1.780 118.504 120.400 -0.193 0.000 2.311 193 D HA -0.123 4.515 4.640 -0.005 0.000 0.212 193 D C 0.279 176.273 176.300 -0.511 0.000 0.972 193 D CA 1.284 55.030 54.000 -0.422 0.000 0.887 193 D CB -0.248 40.190 40.800 -0.602 0.000 0.915 193 D HN 0.524 nan 8.370 nan 0.000 0.497 194 Y N -0.990 119.288 120.300 -0.036 0.000 2.555 194 Y HA 0.345 4.892 4.550 -0.004 0.000 0.259 194 Y C 1.735 177.624 175.900 -0.018 0.000 1.179 194 Y CA -0.042 58.033 58.100 -0.042 0.000 1.230 194 Y CB 0.589 39.028 38.460 -0.035 0.000 1.146 194 Y HN -0.052 nan 8.280 nan 0.000 0.526 195 G N 0.672 109.527 108.800 0.093 0.000 2.160 195 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.251 195 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.251 195 G C -0.151 174.804 174.900 0.092 0.000 1.008 195 G CA -0.018 45.135 45.100 0.089 0.000 0.724 195 G HN 0.429 nan 8.290 nan 0.000 0.514 196 E N -0.739 119.525 120.200 0.107 0.000 2.249 196 E HA 0.554 4.901 4.350 -0.005 0.000 0.280 196 E C -0.029 176.615 176.600 0.075 0.000 1.016 196 E CA -0.964 55.484 56.400 0.080 0.000 0.830 196 E CB 1.673 31.420 29.700 0.078 0.000 1.081 196 E HN 0.139 nan 8.360 nan 0.000 0.395 197 L N 3.468 124.717 121.223 0.044 0.000 2.315 197 L HA 0.142 4.479 4.340 -0.005 0.000 0.283 197 L C -0.729 176.135 176.870 -0.010 0.000 1.089 197 L CA 0.654 55.514 54.840 0.034 0.000 0.833 197 L CB 0.168 42.237 42.059 0.018 0.000 1.170 197 L HN 0.515 nan 8.230 nan 0.000 0.442 198 Q N 2.384 122.177 119.800 -0.011 0.000 2.433 198 Q HA 0.575 4.912 4.340 -0.005 0.000 0.279 198 Q C -0.841 174.945 176.000 -0.356 0.000 1.105 198 Q CA -0.911 54.772 55.803 -0.201 0.000 0.815 198 Q CB 2.103 30.686 28.738 -0.259 0.000 1.403 198 Q HN 0.505 nan 8.270 nan 0.000 0.435 199 T N 0.873 115.094 114.554 -0.556 0.000 2.795 199 T HA 0.492 4.840 4.350 -0.005 0.000 0.282 199 T C -1.208 173.050 174.700 -0.737 0.000 0.980 199 T CA -0.467 61.359 62.100 -0.458 0.000 1.012 199 T CB 0.301 69.009 68.868 -0.267 0.000 0.936 199 T HN 0.317 nan 8.240 nan 0.000 0.457 200 W N 0.970 122.221 121.300 -0.082 0.000 2.819 200 W HA 0.454 5.111 4.660 -0.005 0.000 0.337 200 W C -0.042 176.435 176.519 -0.070 0.000 1.077 200 W CA -0.927 56.366 57.345 -0.087 0.000 1.226 200 W CB 1.239 30.619 29.460 -0.133 0.000 1.419 200 W HN 0.357 nan 8.180 nan 0.000 0.502 201 T N 4.408 119.074 114.554 0.187 0.000 2.743 201 T HA 0.382 4.729 4.350 -0.005 0.000 0.293 201 T C 0.334 175.095 174.700 0.102 0.000 0.945 201 T CA -0.499 61.662 62.100 0.102 0.000 1.030 201 T CB -0.114 68.795 68.868 0.068 0.000 0.912 201 T HN 0.352 nan 8.240 nan 0.000 0.483 202 I N 1.270 121.882 120.570 0.070 0.000 3.432 202 I HA 0.339 4.506 4.170 -0.005 0.000 0.291 202 I C 0.907 177.053 176.117 0.048 0.000 1.127 202 I CA -1.112 60.222 61.300 0.056 0.000 0.962 202 I CB 0.157 38.190 38.000 0.054 0.000 1.550 202 I HN 0.837 nan 8.210 nan 0.000 0.736 203 N N 0.369 119.097 118.700 0.047 0.000 2.756 203 N HA -0.261 4.477 4.740 -0.005 0.000 0.269 203 N C 0.361 175.893 175.510 0.036 0.000 0.949 203 N CA 0.599 53.674 53.050 0.042 0.000 0.845 203 N CB -0.814 37.699 38.487 0.042 0.000 0.919 203 N HN 0.686 nan 8.380 nan 0.000 0.566 204 K N -0.077 120.345 120.400 0.037 0.000 2.098 204 K HA -0.006 4.311 4.320 -0.005 0.000 0.203 204 K C 0.620 177.236 176.600 0.028 0.000 1.051 204 K CA 0.913 57.220 56.287 0.034 0.000 0.957 204 K CB 0.206 32.731 32.500 0.042 0.000 0.738 204 K HN 0.182 nan 8.250 nan 0.000 0.447 205 K N 1.363 121.779 120.400 0.026 0.000 2.168 205 K HA 0.180 4.497 4.320 -0.005 0.000 0.239 205 K C -0.322 176.293 176.600 0.026 0.000 0.999 205 K CA -0.875 55.426 56.287 0.023 0.000 0.900 205 K CB 1.634 34.145 32.500 0.017 0.000 1.111 205 K HN 0.114 nan 8.250 nan 0.000 0.452 206 K N 2.769 123.183 120.400 0.023 0.000 2.453 206 K HA 0.027 4.345 4.320 -0.005 0.000 0.280 206 K C -1.937 174.678 176.600 0.025 0.000 1.045 206 K CA -0.920 55.380 56.287 0.021 0.000 1.059 206 K CB 0.078 32.589 32.500 0.017 0.000 0.901 206 K HN 0.293 nan 8.250 nan 0.000 0.475 207 P HA 0.031 nan 4.420 nan 0.000 0.271 207 P C -1.035 176.272 177.300 0.012 0.000 1.220 207 P CA -0.294 62.821 63.100 0.024 0.000 0.768 207 P CB 1.084 32.798 31.700 0.023 0.000 0.848 208 A N 3.434 126.257 122.820 0.006 0.000 2.491 208 A HA 0.369 4.687 4.320 -0.005 0.000 0.261 208 A C 1.637 179.210 177.584 -0.019 0.000 1.101 208 A CA 0.249 52.278 52.037 -0.013 0.000 0.772 208 A CB -0.153 18.826 19.000 -0.035 0.000 1.043 208 A HN 0.634 nan 8.150 nan 0.000 0.501 209 A N 5.063 127.873 122.820 -0.016 0.000 1.865 209 A HA -0.042 4.275 4.320 -0.005 0.000 0.217 209 A C 0.100 177.671 177.584 -0.022 0.000 1.191 209 A CA 1.947 53.975 52.037 -0.015 0.000 0.623 209 A CB -1.670 17.323 19.000 -0.011 0.000 0.826 209 A HN 0.620 nan 8.150 nan 0.000 0.444 210 P HA -0.212 nan 4.420 nan 0.000 0.216 210 P C 1.123 178.399 177.300 -0.041 0.000 1.154 210 P CA 1.628 64.707 63.100 -0.035 0.000 0.865 210 P CB -0.140 31.533 31.700 -0.044 0.000 0.789 211 E N -0.573 119.596 120.200 -0.052 0.000 2.299 211 E HA 0.075 4.422 4.350 -0.005 0.000 0.193 211 E C 1.134 177.707 176.600 -0.045 0.000 0.998 211 E CA 0.288 56.650 56.400 -0.063 0.000 0.851 211 E CB -0.860 28.783 29.700 -0.095 0.000 0.795 211 E HN 0.128 nan 8.360 nan 0.000 0.492 212 A N 0.000 122.804 122.820 -0.027 0.000 2.254 212 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 212 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 212 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486