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 3gew_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 SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINKKKPA 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 0.000 174.325 174.600 -0.458 0.000 1.055 1 S CA 0.000 57.631 58.200 -0.948 0.000 1.107 1 S CB 0.000 62.956 63.200 -0.407 0.000 0.593 2 L N 1.797 122.866 121.223 -0.257 0.000 2.439 2 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 2 L C 0.397 177.251 176.870 -0.026 0.000 1.179 2 L CA -0.038 54.772 54.840 -0.051 0.000 0.828 2 L CB 0.515 42.626 42.059 0.087 0.000 1.106 2 L HN 0.834 nan 8.230 nan 0.000 0.467 3 A N 2.438 125.263 122.820 0.008 0.000 2.606 3 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 3 A C -0.868 176.746 177.584 0.051 0.000 1.082 3 A CA -0.520 51.530 52.037 0.021 0.000 0.685 3 A CB 1.946 20.945 19.000 -0.002 0.000 1.284 3 A HN 0.497 nan 8.150 nan 0.000 0.408 4 V N -2.434 117.528 119.914 0.079 0.000 3.155 4 V HA 0.645 4.765 4.120 -0.000 0.000 0.313 4 V C 0.231 176.398 176.094 0.121 0.000 1.162 4 V CA 0.098 62.471 62.300 0.122 0.000 1.048 4 V CB 1.359 33.305 31.823 0.205 0.000 1.092 4 V HN 0.699 nan 8.190 nan 0.000 0.447 5 D N -0.869 119.621 120.400 0.150 0.000 2.277 5 D HA 0.103 4.742 4.640 -0.000 0.000 0.208 5 D C 0.427 176.744 176.300 0.028 0.000 0.962 5 D CA 0.863 54.913 54.000 0.084 0.000 0.865 5 D CB 0.200 41.050 40.800 0.083 0.000 0.939 5 D HN 0.704 nan 8.370 nan 0.000 0.510 6 Q N -0.899 118.894 119.800 -0.012 0.000 2.416 6 Q HA 0.353 4.693 4.340 -0.000 0.000 0.279 6 Q C 0.993 176.899 176.000 -0.158 0.000 1.101 6 Q CA -0.168 55.504 55.803 -0.218 0.000 0.830 6 Q CB 1.458 29.819 28.738 -0.628 0.000 1.402 6 Q HN 0.309 nan 8.270 nan 0.000 0.445 7 T N -2.489 111.993 114.554 -0.119 0.000 3.107 7 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 7 T C 0.560 175.266 174.700 0.009 0.000 1.096 7 T CA 0.057 62.147 62.100 -0.017 0.000 1.012 7 T CB 0.226 69.109 68.868 0.025 0.000 0.977 7 T HN 0.580 nan 8.240 nan 0.000 0.527 8 R N -0.916 119.516 120.500 -0.113 0.000 2.734 8 R HA 0.574 4.913 4.340 -0.000 0.000 0.271 8 R C -2.183 173.975 176.300 -0.237 0.000 1.021 8 R CA -0.972 55.143 56.100 0.025 0.000 0.893 8 R CB 0.889 31.352 30.300 0.272 0.000 1.244 8 R HN 0.182 nan 8.270 nan 0.000 0.464 9 Y N 0.238 120.651 120.300 0.187 0.000 2.524 9 Y HA 0.541 5.090 4.550 -0.000 0.000 0.347 9 Y C -0.374 175.663 175.900 0.229 0.000 1.005 9 Y CA -0.960 57.226 58.100 0.142 0.000 1.025 9 Y CB 2.432 40.930 38.460 0.064 0.000 1.275 9 Y HN 0.445 nan 8.280 nan 0.000 0.460 10 I N 3.237 123.992 120.570 0.308 0.000 2.355 10 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 10 I C -0.919 175.323 176.117 0.208 0.000 0.999 10 I CA -0.294 61.161 61.300 0.258 0.000 1.163 10 I CB 0.728 38.798 38.000 0.117 0.000 1.316 10 I HN 0.452 nan 8.210 nan 0.000 0.454 11 F N 6.426 126.430 119.950 0.090 0.000 2.421 11 F HA 0.436 4.962 4.527 -0.000 0.000 0.358 11 F C 0.661 176.474 175.800 0.023 0.000 1.115 11 F CA -0.326 57.721 58.000 0.079 0.000 1.160 11 F CB 0.294 39.347 39.000 0.087 0.000 1.123 11 F HN 0.366 nan 8.300 nan 0.000 0.508 12 R N 3.643 124.207 120.500 0.108 0.000 2.308 12 R HA 0.201 4.541 4.340 -0.000 0.000 0.305 12 R C 1.318 177.684 176.300 0.111 0.000 1.053 12 R CA 0.143 56.260 56.100 0.028 0.000 0.957 12 R CB 1.103 31.387 30.300 -0.027 0.000 1.022 12 R HN 0.975 nan 8.270 nan 0.000 0.461 13 G N 1.958 110.708 108.800 -0.083 0.000 2.499 13 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 13 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 13 G C 0.734 175.719 174.900 0.142 0.000 1.109 13 G CA 0.940 46.064 45.100 0.039 0.000 0.749 13 G HN 0.752 nan 8.290 nan 0.000 0.568 14 D N -0.870 119.575 120.400 0.076 0.000 2.342 14 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 14 D C 0.625 176.962 176.300 0.062 0.000 1.101 14 D CA 0.045 54.084 54.000 0.064 0.000 0.837 14 D CB 0.244 41.061 40.800 0.028 0.000 0.938 14 D HN -0.010 nan 8.370 nan 0.000 0.508 15 K N -0.712 119.739 120.400 0.086 0.000 2.295 15 K HA 0.443 4.762 4.320 -0.000 0.000 0.239 15 K C 0.481 177.152 176.600 0.118 0.000 0.991 15 K CA 0.062 56.364 56.287 0.025 0.000 0.845 15 K CB 1.325 33.749 32.500 -0.127 0.000 1.197 15 K HN 0.026 nan 8.250 nan 0.000 0.441 16 D N -0.158 120.293 120.400 0.085 0.000 2.367 16 D HA 0.386 5.026 4.640 -0.000 0.000 0.207 16 D C 0.407 176.828 176.300 0.202 0.000 1.034 16 D CA 0.835 54.935 54.000 0.166 0.000 0.861 16 D CB 0.590 41.448 40.800 0.095 0.000 0.943 16 D HN 0.586 nan 8.370 nan 0.000 0.515 17 A N -1.006 121.797 122.820 -0.028 0.000 2.599 17 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 17 A C -2.114 175.173 177.584 -0.495 0.000 1.101 17 A CA -0.491 51.481 52.037 -0.108 0.000 0.674 17 A CB 1.368 20.369 19.000 0.001 0.000 1.277 17 A HN 0.799 nan 8.150 nan 0.000 0.419 18 L N 0.140 121.135 121.223 -0.379 0.000 2.409 18 L HA 0.802 5.142 4.340 -0.000 0.000 0.272 18 L C -0.727 176.042 176.870 -0.170 0.000 0.980 18 L CA 0.273 54.904 54.840 -0.349 0.000 0.826 18 L CB 2.238 44.065 42.059 -0.387 0.000 1.268 18 L HN 0.656 nan 8.230 nan 0.000 0.407 19 T N 6.604 121.066 114.554 -0.153 0.000 2.797 19 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 19 T C -0.471 174.129 174.700 -0.166 0.000 0.991 19 T CA -0.206 61.816 62.100 -0.129 0.000 0.979 19 T CB 0.812 69.627 68.868 -0.089 0.000 0.943 19 T HN 0.635 nan 8.240 nan 0.000 0.444 20 I N -0.301 120.144 120.570 -0.209 0.000 2.730 20 I HA 0.698 4.868 4.170 -0.000 0.000 0.298 20 I C -0.666 175.354 176.117 -0.162 0.000 1.089 20 I CA -0.867 60.277 61.300 -0.260 0.000 1.041 20 I CB 2.521 40.182 38.000 -0.564 0.000 1.235 20 I HN 0.335 nan 8.210 nan 0.000 0.423 21 T N 4.502 119.004 114.554 -0.087 0.000 2.767 21 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 21 T C -0.156 174.518 174.700 -0.044 0.000 0.973 21 T CA -0.404 61.657 62.100 -0.064 0.000 0.996 21 T CB 1.585 70.437 68.868 -0.026 0.000 0.927 21 T HN 0.403 nan 8.240 nan 0.000 0.456 22 V N 4.530 124.401 119.914 -0.073 0.000 2.427 22 V HA 0.606 4.726 4.120 -0.000 0.000 0.286 22 V C 0.658 176.750 176.094 -0.003 0.000 1.034 22 V CA -0.710 61.573 62.300 -0.027 0.000 0.893 22 V CB 1.613 33.409 31.823 -0.045 0.000 0.982 22 V HN 1.108 nan 8.190 nan 0.000 0.452 23 T N 0.919 115.485 114.554 0.020 0.000 2.932 23 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 23 T C -0.487 174.221 174.700 0.013 0.000 1.039 23 T CA -0.873 61.237 62.100 0.016 0.000 1.024 23 T CB 1.763 70.635 68.868 0.007 0.000 1.090 23 T HN 0.473 nan 8.240 nan 0.000 0.496 24 N N 1.417 120.121 118.700 0.008 0.000 2.457 24 N HA 0.205 4.945 4.740 -0.000 0.000 0.250 24 N C 0.448 175.921 175.510 -0.062 0.000 0.982 24 N CA -0.819 52.207 53.050 -0.040 0.000 0.941 24 N CB 0.720 39.218 38.487 0.019 0.000 1.120 24 N HN 0.764 nan 8.380 nan 0.000 0.505 25 N N 1.707 120.340 118.700 -0.112 0.000 2.461 25 N HA -0.042 4.697 4.740 -0.000 0.000 0.188 25 N C -0.301 175.161 175.510 -0.080 0.000 1.134 25 N CA 0.037 53.038 53.050 -0.080 0.000 0.878 25 N CB 0.045 38.488 38.487 -0.073 0.000 0.972 25 N HN 0.456 nan 8.380 nan 0.000 0.456 26 D N 0.228 120.564 120.400 -0.107 0.000 2.350 26 D HA 0.169 4.808 4.640 -0.000 0.000 0.249 26 D C 0.844 177.161 176.300 0.029 0.000 1.119 26 D CA 0.086 54.072 54.000 -0.022 0.000 0.886 26 D CB 1.292 42.128 40.800 0.060 0.000 1.195 26 D HN 0.388 nan 8.370 nan 0.000 0.437 27 K N 1.874 122.296 120.400 0.036 0.000 2.305 27 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 27 K C 1.701 178.329 176.600 0.047 0.000 1.047 27 K CA 1.016 57.324 56.287 0.034 0.000 0.976 27 K CB 0.007 32.522 32.500 0.026 0.000 0.765 27 K HN 0.507 nan 8.250 nan 0.000 0.474 28 E N -0.821 119.419 120.200 0.066 0.000 2.399 28 E HA 0.188 4.538 4.350 -0.000 0.000 0.206 28 E C 0.181 176.829 176.600 0.081 0.000 0.812 28 E CA -0.288 56.150 56.400 0.063 0.000 1.138 28 E CB 0.520 30.252 29.700 0.053 0.000 1.140 28 E HN 0.441 nan 8.360 nan 0.000 0.536 29 R N 0.955 121.534 120.500 0.131 0.000 2.540 29 R HA 0.586 4.926 4.340 -0.000 0.000 0.287 29 R C -0.116 176.314 176.300 0.217 0.000 0.980 29 R CA -0.390 55.795 56.100 0.143 0.000 0.966 29 R CB 0.904 31.297 30.300 0.156 0.000 1.106 29 R HN 0.089 nan 8.270 nan 0.000 0.480 30 T N 2.535 117.167 114.554 0.129 0.000 2.845 30 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 30 T C -0.528 174.259 174.700 0.145 0.000 0.980 30 T CA 0.024 62.215 62.100 0.152 0.000 1.071 30 T CB 0.282 69.187 68.868 0.061 0.000 0.941 30 T HN 0.158 nan 8.240 nan 0.000 0.487 31 F N 1.478 121.433 119.950 0.009 0.000 2.482 31 F HA 0.567 5.094 4.527 -0.000 0.000 0.331 31 F C 0.988 176.764 175.800 -0.041 0.000 1.115 31 F CA -0.838 57.159 58.000 -0.004 0.000 0.955 31 F CB 1.423 40.432 39.000 0.015 0.000 1.136 31 F HN 0.670 nan 8.300 nan 0.000 0.452 32 G N 0.909 109.712 108.800 0.007 0.000 2.606 32 G HA2 0.509 4.469 3.960 -0.000 0.000 0.252 32 G HA3 0.509 4.469 3.960 -0.000 0.000 0.252 32 G C -0.343 174.466 174.900 -0.152 0.000 1.206 32 G CA -0.186 44.842 45.100 -0.121 0.000 0.861 32 G HN 0.948 nan 8.290 nan 0.000 0.561 33 G N -1.090 107.390 108.800 -0.532 0.000 2.696 33 G HA2 0.564 4.523 3.960 -0.000 0.000 0.295 33 G HA3 0.564 4.523 3.960 -0.000 0.000 0.295 33 G C -1.433 173.051 174.900 -0.694 0.000 1.398 33 G CA -0.464 44.212 45.100 -0.708 0.000 0.920 33 G HN 0.687 nan 8.290 nan 0.000 0.492 34 Q N -0.384 119.342 119.800 -0.123 0.000 2.372 34 Q HA 0.713 5.052 4.340 -0.000 0.000 0.273 34 Q C -1.159 175.107 176.000 0.443 0.000 1.078 34 Q CA -0.920 55.020 55.803 0.228 0.000 0.806 34 Q CB 2.442 31.367 28.738 0.312 0.000 1.332 34 Q HN 0.983 nan 8.270 nan 0.000 0.435 35 A N 3.011 126.165 122.820 0.558 0.000 2.422 35 A HA 0.841 5.161 4.320 -0.000 0.000 0.302 35 A C -1.959 175.950 177.584 0.542 0.000 1.041 35 A CA -0.502 51.810 52.037 0.458 0.000 0.708 35 A CB 0.680 19.916 19.000 0.394 0.000 1.257 35 A HN 0.794 nan 8.150 nan 0.000 0.414 36 W N 0.426 121.814 121.300 0.146 0.000 3.005 36 W HA 0.685 5.344 4.660 -0.000 0.000 0.343 36 W C -2.252 174.352 176.519 0.141 0.000 1.243 36 W CA -1.091 56.331 57.345 0.129 0.000 1.186 36 W CB 0.856 30.379 29.460 0.105 0.000 1.453 36 W HN 0.498 nan 8.180 nan 0.000 0.575 37 V N 2.644 122.716 119.914 0.263 0.000 2.448 37 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 37 V C -0.859 175.426 176.094 0.319 0.000 1.025 37 V CA -0.510 61.897 62.300 0.178 0.000 0.859 37 V CB 1.297 33.223 31.823 0.172 0.000 0.988 37 V HN 0.509 nan 8.190 nan 0.000 0.431 38 D N 2.946 123.536 120.400 0.316 0.000 2.168 38 D HA 0.344 4.984 4.640 -0.000 0.000 0.246 38 D C -0.194 176.356 176.300 0.416 0.000 1.050 38 D CA -0.391 53.842 54.000 0.388 0.000 0.857 38 D CB 1.293 42.324 40.800 0.385 0.000 1.169 38 D HN 0.407 nan 8.370 nan 0.000 0.453 39 N N 1.405 120.330 118.700 0.375 0.000 2.508 39 N HA 0.171 4.910 4.740 -0.000 0.000 0.264 39 N C 1.015 176.628 175.510 0.171 0.000 1.216 39 N CA -0.067 53.190 53.050 0.344 0.000 0.943 39 N CB 1.539 40.189 38.487 0.271 0.000 1.113 39 N HN 0.408 nan 8.380 nan 0.000 0.447 40 I N 0.252 120.804 120.570 -0.031 0.000 3.132 40 I HA -0.075 4.094 4.170 -0.000 0.000 0.255 40 I C 1.922 178.017 176.117 -0.036 0.000 1.118 40 I CA 0.354 61.623 61.300 -0.051 0.000 1.463 40 I CB 0.008 37.855 38.000 -0.255 0.000 1.356 40 I HN 0.346 nan 8.210 nan 0.000 0.463 41 V N -1.065 118.794 119.914 -0.092 0.000 2.725 41 V HA 0.069 4.189 4.120 -0.000 0.000 0.247 41 V C 0.604 176.704 176.094 0.010 0.000 1.058 41 V CA 0.341 62.618 62.300 -0.038 0.000 1.080 41 V CB -0.877 30.910 31.823 -0.060 0.000 0.713 41 V HN 0.191 nan 8.190 nan 0.000 0.465 42 E N 1.436 121.661 120.200 0.042 0.000 2.415 42 E HA 0.402 4.751 4.350 -0.000 0.000 0.263 42 E C 1.336 177.964 176.600 0.047 0.000 0.995 42 E CA 0.746 57.180 56.400 0.056 0.000 0.915 42 E CB 1.014 30.776 29.700 0.104 0.000 0.951 42 E HN 0.496 nan 8.360 nan 0.000 0.449 43 K N 2.997 123.411 120.400 0.023 0.000 2.103 43 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 43 K C 0.840 177.456 176.600 0.026 0.000 1.052 43 K CA 1.349 57.651 56.287 0.024 0.000 0.945 43 K CB -0.499 nan 32.500 nan 0.000 0.722 43 K HN 0.642 nan 8.250 nan 0.000 0.443 44 D N 0.542 120.947 120.400 0.009 0.000 2.515 44 D HA -0.077 4.563 4.640 -0.000 0.000 0.230 44 D C 1.311 177.630 176.300 0.033 0.000 1.181 44 D CA 1.245 55.247 54.000 0.003 0.000 0.875 44 D CB 1.231 42.012 40.800 -0.032 0.000 1.213 44 D HN 0.441 nan 8.370 nan 0.000 0.478 45 T N 0.523 115.092 114.554 0.026 0.000 3.100 45 T HA -0.011 4.339 4.350 -0.000 0.000 0.253 45 T C 1.144 175.869 174.700 0.042 0.000 1.118 45 T CA -0.211 61.914 62.100 0.042 0.000 1.058 45 T CB 0.076 68.958 68.868 0.024 0.000 0.953 45 T HN 0.369 nan 8.240 nan 0.000 0.515 46 R N 2.666 123.179 120.500 0.021 0.000 2.458 46 R HA 0.175 4.515 4.340 -0.000 0.000 0.303 46 R C -2.653 173.673 176.300 0.043 0.000 1.013 46 R CA -1.338 54.769 56.100 0.012 0.000 1.026 46 R CB -0.038 30.247 30.300 -0.024 0.000 0.948 46 R HN 0.166 nan 8.270 nan 0.000 0.417 47 P HA 0.065 nan 4.420 nan 0.000 0.271 47 P C -0.218 177.085 177.300 0.005 0.000 1.216 47 P CA -0.136 63.008 63.100 0.074 0.000 0.776 47 P CB 1.230 32.980 31.700 0.083 0.000 0.881 48 T N 1.083 115.620 114.554 -0.028 0.000 2.983 48 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 48 T C 0.255 174.597 174.700 -0.596 0.000 1.037 48 T CA 1.065 63.003 62.100 -0.270 0.000 1.142 48 T CB -0.201 68.469 68.868 -0.330 0.000 0.876 48 T HN 0.220 nan 8.240 nan 0.000 0.455 49 F N 1.275 121.057 119.950 -0.281 0.000 2.538 49 F HA 0.627 5.154 4.527 -0.000 0.000 0.325 49 F C -0.135 175.632 175.800 -0.056 0.000 1.066 49 F CA -1.552 56.322 58.000 -0.209 0.000 0.946 49 F CB 1.523 40.375 39.000 -0.248 0.000 1.199 49 F HN -0.168 nan 8.300 nan 0.000 0.473 50 V N -0.278 119.738 119.914 0.170 0.000 2.960 50 V HA 0.903 5.023 4.120 -0.000 0.000 0.315 50 V C -1.144 175.053 176.094 0.172 0.000 1.087 50 V CA -1.000 61.392 62.300 0.154 0.000 0.982 50 V CB 1.625 33.505 31.823 0.095 0.000 1.039 50 V HN 0.501 nan 8.190 nan 0.000 0.437 51 V N 1.696 121.711 119.914 0.168 0.000 2.540 51 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 51 V C 0.017 176.194 176.094 0.138 0.000 1.035 51 V CA -0.119 62.270 62.300 0.149 0.000 0.873 51 V CB 1.871 33.797 31.823 0.171 0.000 0.992 51 V HN 1.099 nan 8.190 nan 0.000 0.428 52 T N 6.447 121.058 114.554 0.094 0.000 2.841 52 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 52 T C -2.831 171.885 174.700 0.027 0.000 0.991 52 T CA -1.136 61.013 62.100 0.083 0.000 0.966 52 T CB 2.226 71.134 68.868 0.067 0.000 0.962 52 T HN 0.464 nan 8.240 nan 0.000 0.438 53 P HA 0.247 nan 4.420 nan 0.000 0.278 53 P C 0.632 178.107 177.300 0.291 0.000 1.238 53 P CA -0.524 62.668 63.100 0.153 0.000 0.794 53 P CB 0.838 32.641 31.700 0.173 0.000 0.955 54 S N 1.006 116.905 115.700 0.331 0.000 2.528 54 S HA 0.151 4.621 4.470 -0.000 0.000 0.219 54 S C 0.157 175.068 174.600 0.519 0.000 0.985 54 S CA 0.180 58.614 58.200 0.391 0.000 0.914 54 S CB -0.487 62.878 63.200 0.275 0.000 0.776 54 S HN 0.436 nan 8.310 nan 0.000 0.526 55 F N 1.889 122.029 119.950 0.316 0.000 2.588 55 F HA 0.658 5.184 4.527 -0.000 0.000 0.318 55 F C -1.515 174.414 175.800 0.214 0.000 1.155 55 F CA -2.515 55.554 58.000 0.116 0.000 0.967 55 F CB 1.191 40.224 39.000 0.055 0.000 1.236 55 F HN 0.166 nan 8.300 nan 0.000 0.455 56 F N 1.928 121.677 119.950 -0.334 0.000 2.877 56 F HA 0.872 5.399 4.527 -0.000 0.000 0.319 56 F C -1.359 174.278 175.800 -0.271 0.000 1.174 56 F CA -0.943 56.897 58.000 -0.267 0.000 0.903 56 F CB 0.476 39.434 39.000 -0.070 0.000 1.357 56 F HN 0.596 nan 8.300 nan 0.000 0.472 57 K N 0.066 120.506 120.400 0.066 0.000 2.426 57 K HA 0.887 5.206 4.320 -0.000 0.000 0.251 57 K C -2.092 174.619 176.600 0.185 0.000 0.941 57 K CA -0.536 55.767 56.287 0.027 0.000 0.808 57 K CB 1.717 34.185 32.500 -0.054 0.000 1.265 57 K HN 1.164 nan 8.250 nan 0.000 0.432 58 V N 1.713 121.734 119.914 0.178 0.000 2.524 58 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 58 V C 0.094 176.269 176.094 0.136 0.000 1.035 58 V CA -1.453 60.950 62.300 0.173 0.000 0.867 58 V CB 1.271 33.226 31.823 0.220 0.000 1.004 58 V HN 0.760 nan 8.190 nan 0.000 0.426 59 K N 4.270 124.726 120.400 0.094 0.000 2.336 59 K HA 0.232 4.552 4.320 -0.000 0.000 0.262 59 K C -2.468 174.183 176.600 0.084 0.000 0.992 59 K CA -1.045 55.290 56.287 0.081 0.000 0.927 59 K CB 0.276 32.808 32.500 0.053 0.000 0.956 59 K HN 0.652 nan 8.250 nan 0.000 0.495 60 P HA 0.009 nan 4.420 nan 0.000 0.262 60 P C 0.055 177.380 177.300 0.043 0.000 1.182 60 P CA 0.527 63.669 63.100 0.070 0.000 0.761 60 P CB 0.146 31.887 31.700 0.068 0.000 0.795 61 N N -0.003 118.713 118.700 0.027 0.000 2.778 61 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 61 N C 0.700 176.222 175.510 0.020 0.000 1.069 61 N CA 1.474 54.535 53.050 0.017 0.000 0.831 61 N CB -1.208 37.288 38.487 0.016 0.000 1.142 61 N HN 0.630 nan 8.380 nan 0.000 0.573 62 G N -0.227 108.591 108.800 0.031 0.000 2.588 62 G HA2 0.492 4.452 3.960 -0.000 0.000 0.281 62 G HA3 0.492 4.452 3.960 -0.000 0.000 0.281 62 G C -0.159 174.755 174.900 0.024 0.000 1.236 62 G CA -0.126 44.992 45.100 0.030 0.000 0.969 62 G HN 0.211 nan 8.290 nan 0.000 0.504 63 Q N -1.170 118.637 119.800 0.012 0.000 2.389 63 Q HA 0.490 4.830 4.340 -0.000 0.000 0.277 63 Q C -1.211 174.769 176.000 -0.033 0.000 1.082 63 Q CA -0.732 55.066 55.803 -0.008 0.000 0.810 63 Q CB 2.627 31.356 28.738 -0.016 0.000 1.374 63 Q HN 0.476 nan 8.270 nan 0.000 0.422 64 Q N 0.647 120.395 119.800 -0.086 0.000 2.304 64 Q HA 0.393 4.733 4.340 -0.000 0.000 0.270 64 Q C -1.485 174.385 176.000 -0.217 0.000 1.035 64 Q CA -0.262 55.429 55.803 -0.186 0.000 0.781 64 Q CB 2.180 30.696 28.738 -0.370 0.000 1.261 64 Q HN 0.554 nan 8.270 nan 0.000 0.444 65 T N 4.746 119.195 114.554 -0.175 0.000 2.794 65 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 65 T C -0.323 174.259 174.700 -0.197 0.000 0.949 65 T CA -0.254 61.753 62.100 -0.155 0.000 1.101 65 T CB 0.123 68.932 68.868 -0.099 0.000 0.905 65 T HN 0.483 nan 8.240 nan 0.000 0.516 66 L N 3.507 124.613 121.223 -0.194 0.000 2.325 66 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 66 L C 0.416 177.224 176.870 -0.103 0.000 1.023 66 L CA -0.927 53.813 54.840 -0.166 0.000 0.811 66 L CB 1.586 43.543 42.059 -0.170 0.000 1.249 66 L HN 0.419 nan 8.230 nan 0.000 0.431 67 R N 3.261 123.731 120.500 -0.050 0.000 2.437 67 R HA 0.660 4.999 4.340 -0.000 0.000 0.310 67 R C -1.267 175.059 176.300 0.043 0.000 0.955 67 R CA -0.478 55.613 56.100 -0.015 0.000 0.851 67 R CB 1.255 31.555 30.300 -0.000 0.000 1.161 67 R HN 0.589 nan 8.270 nan 0.000 0.446 68 I N 6.745 127.362 120.570 0.078 0.000 2.378 68 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 68 I C -0.298 176.061 176.117 0.405 0.000 0.992 68 I CA -1.107 60.316 61.300 0.204 0.000 1.154 68 I CB 1.637 39.741 38.000 0.173 0.000 1.315 68 I HN 0.580 nan 8.210 nan 0.000 0.448 69 I N 3.547 124.348 120.570 0.384 0.000 2.892 69 I HA 0.586 4.755 4.170 -0.000 0.000 0.306 69 I C -0.593 175.641 176.117 0.196 0.000 1.078 69 I CA -0.957 60.572 61.300 0.381 0.000 1.032 69 I CB 1.924 40.040 38.000 0.193 0.000 1.229 69 I HN 0.600 nan 8.210 nan 0.000 0.435 70 M N 3.998 123.534 119.600 -0.106 0.000 2.144 70 M HA 0.639 5.119 4.480 -0.000 0.000 0.356 70 M C -0.018 176.022 176.300 -0.433 0.000 1.217 70 M CA -0.174 54.670 55.300 -0.761 0.000 1.087 70 M CB 1.644 33.628 32.600 -1.026 0.000 1.609 70 M HN 0.994 nan 8.290 nan 0.000 0.467 71 A N 3.117 125.676 122.820 -0.436 0.000 2.108 71 A HA 0.170 4.490 4.320 -0.000 0.000 0.206 71 A C 0.806 178.267 177.584 -0.205 0.000 1.212 71 A CA 0.186 52.088 52.037 -0.225 0.000 0.843 71 A CB 0.313 19.232 19.000 -0.134 0.000 0.902 71 A HN 0.676 nan 8.150 nan 0.000 0.477 72 S N 1.235 116.775 115.700 -0.267 0.000 2.528 72 S HA 0.314 4.784 4.470 -0.000 0.000 0.303 72 S C -0.801 173.711 174.600 -0.146 0.000 1.123 72 S CA -0.538 57.602 58.200 -0.100 0.000 1.138 72 S CB 0.310 63.532 63.200 0.038 0.000 0.984 72 S HN 0.278 nan 8.310 nan 0.000 0.474 73 D N 3.549 123.862 120.400 -0.146 0.000 2.934 73 D HA 0.061 4.701 4.640 -0.000 0.000 0.237 73 D C 0.789 177.012 176.300 -0.129 0.000 1.158 73 D CA -0.201 53.670 54.000 -0.215 0.000 0.971 73 D CB -0.376 40.335 40.800 -0.148 0.000 1.123 73 D HN 0.856 nan 8.370 nan 0.000 0.467 74 H N -1.040 117.917 119.070 -0.188 0.000 2.581 74 H HA 0.343 4.899 4.556 -0.000 0.000 0.275 74 H C -0.343 174.924 175.328 -0.102 0.000 1.126 74 H CA -0.778 55.200 56.048 -0.118 0.000 1.097 74 H CB -0.265 29.442 29.762 -0.091 0.000 1.626 74 H HN -0.010 nan 8.280 nan 0.000 0.565 75 L N 2.532 123.492 121.223 -0.439 0.000 2.371 75 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 75 L C -1.844 174.973 176.870 -0.088 0.000 1.124 75 L CA -2.087 52.559 54.840 -0.324 0.000 0.816 75 L CB 0.251 42.036 42.059 -0.456 0.000 1.129 75 L HN 0.203 nan 8.230 nan 0.000 0.448 76 P HA 0.058 nan 4.420 nan 0.000 0.265 76 P C -0.155 177.175 177.300 0.051 0.000 1.187 76 P CA 0.030 63.139 63.100 0.014 0.000 0.766 76 P CB 0.423 32.128 31.700 0.008 0.000 0.820 77 K N 1.365 121.784 120.400 0.032 0.000 2.374 77 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 77 K C 0.244 176.843 176.600 -0.002 0.000 1.023 77 K CA 0.481 56.795 56.287 0.045 0.000 1.103 77 K CB 0.276 32.796 32.500 0.032 0.000 0.848 77 K HN 0.544 nan 8.250 nan 0.000 0.528 78 D N 0.955 121.337 120.400 -0.031 0.000 2.513 78 D HA 0.017 4.657 4.640 -0.000 0.000 0.222 78 D C -0.120 176.101 176.300 -0.132 0.000 1.210 78 D CA -0.182 53.773 54.000 -0.075 0.000 0.825 78 D CB 0.159 40.923 40.800 -0.060 0.000 1.037 78 D HN 0.125 nan 8.370 nan 0.000 0.506 79 K N -1.011 119.314 120.400 -0.126 0.000 2.597 79 K HA 0.381 4.701 4.320 -0.000 0.000 0.282 79 K C -1.004 175.522 176.600 -0.124 0.000 0.975 79 K CA -0.826 55.344 56.287 -0.195 0.000 0.867 79 K CB 1.592 33.992 32.500 -0.165 0.000 1.465 79 K HN -0.208 nan 8.250 nan 0.000 0.417 80 E N 0.914 121.015 120.200 -0.164 0.000 2.390 80 E HA 0.219 4.569 4.350 -0.000 0.000 0.261 80 E C -0.628 176.005 176.600 0.054 0.000 1.076 80 E CA -0.192 56.198 56.400 -0.017 0.000 0.905 80 E CB 1.324 31.030 29.700 0.011 0.000 0.984 80 E HN 0.492 nan 8.360 nan 0.000 0.427 81 S N 0.578 116.386 115.700 0.181 0.000 2.638 81 S HA 0.555 5.025 4.470 -0.000 0.000 0.302 81 S C -1.077 173.543 174.600 0.033 0.000 1.096 81 S CA -0.810 57.443 58.200 0.089 0.000 0.953 81 S CB 2.126 65.438 63.200 0.187 0.000 1.107 81 S HN 0.294 nan 8.310 nan 0.000 0.503 82 V N 1.824 121.525 119.914 -0.356 0.000 2.789 82 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 82 V C -2.187 173.336 176.094 -0.951 0.000 1.073 82 V CA -0.431 61.539 62.300 -0.549 0.000 0.921 82 V CB 1.590 33.019 31.823 -0.657 0.000 1.009 82 V HN 0.911 nan 8.190 nan 0.000 0.426 83 Y N 2.737 122.794 120.300 -0.404 0.000 2.634 83 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 83 Y C -0.942 174.747 175.900 -0.352 0.000 1.058 83 Y CA -0.750 57.190 58.100 -0.268 0.000 1.081 83 Y CB 1.988 40.403 38.460 -0.075 0.000 1.295 83 Y HN 0.629 nan 8.280 nan 0.000 0.487 84 W N 2.794 124.127 121.300 0.054 0.000 2.294 84 W HA 0.518 5.178 4.660 -0.000 0.000 0.314 84 W C -1.027 175.445 176.519 -0.078 0.000 1.044 84 W CA -0.637 56.683 57.345 -0.042 0.000 1.284 84 W CB 1.290 30.723 29.460 -0.046 0.000 1.231 84 W HN 0.172 nan 8.180 nan 0.000 0.419 85 L N 5.855 127.180 121.223 0.170 0.000 2.313 85 L HA 0.307 4.647 4.340 -0.000 0.000 0.282 85 L C -0.208 176.592 176.870 -0.117 0.000 1.092 85 L CA 0.278 55.122 54.840 0.007 0.000 0.831 85 L CB 0.037 42.115 42.059 0.032 0.000 1.159 85 L HN 0.336 nan 8.230 nan 0.000 0.442 86 N N 5.443 123.876 118.700 -0.445 0.000 2.421 86 N HA 0.400 5.140 4.740 -0.000 0.000 0.285 86 N C -1.405 173.802 175.510 -0.506 0.000 1.027 86 N CA -0.575 52.045 53.050 -0.718 0.000 0.918 86 N CB 2.318 39.712 38.487 -1.822 0.000 1.152 86 N HN 0.439 nan 8.380 nan 0.000 0.485 87 L N 2.500 123.579 121.223 -0.239 0.000 2.343 87 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 87 L C -0.764 176.124 176.870 0.029 0.000 0.996 87 L CA -0.542 54.285 54.840 -0.023 0.000 0.831 87 L CB 1.551 43.645 42.059 0.058 0.000 1.232 87 L HN 0.446 nan 8.230 nan 0.000 0.413 88 Q N 3.110 122.996 119.800 0.143 0.000 2.347 88 Q HA 0.372 4.712 4.340 -0.000 0.000 0.262 88 Q C -1.089 175.010 176.000 0.165 0.000 0.980 88 Q CA -0.309 55.612 55.803 0.196 0.000 0.867 88 Q CB 1.090 30.058 28.738 0.383 0.000 1.242 88 Q HN 0.580 nan 8.270 nan 0.000 0.453 89 D N 3.665 124.168 120.400 0.172 0.000 2.488 89 D HA 0.110 4.749 4.640 -0.000 0.000 0.238 89 D C -0.393 176.033 176.300 0.211 0.000 1.138 89 D CA 0.739 54.898 54.000 0.266 0.000 0.873 89 D CB 0.516 41.522 40.800 0.342 0.000 1.183 89 D HN 0.561 nan 8.370 nan 0.000 0.458 90 I N 4.714 125.392 120.570 0.179 0.000 2.495 90 I HA 0.204 4.373 4.170 -0.000 0.000 0.277 90 I C -2.161 173.864 176.117 -0.152 0.000 1.045 90 I CA -1.909 59.416 61.300 0.041 0.000 1.135 90 I CB 1.844 39.870 38.000 0.044 0.000 1.241 90 I HN 0.055 nan 8.210 nan 0.000 0.469 91 P HA 0.249 nan 4.420 nan 0.000 0.272 91 P C -2.549 174.464 177.300 -0.479 0.000 1.240 91 P CA -1.316 61.352 63.100 -0.720 0.000 0.791 91 P CB -0.438 31.034 31.700 -0.380 0.000 0.978 92 P HA 0.062 nan 4.420 nan 0.000 0.267 92 P C -0.219 176.982 177.300 -0.164 0.000 1.200 92 P CA 0.223 63.164 63.100 -0.265 0.000 0.772 92 P CB -0.014 31.556 31.700 -0.216 0.000 0.855 93 A N 3.435 126.192 122.820 -0.105 0.000 2.531 93 A HA 0.079 4.398 4.320 -0.000 0.000 0.236 93 A C 0.292 177.841 177.584 -0.058 0.000 1.062 93 A CA -0.160 51.836 52.037 -0.069 0.000 0.760 93 A CB -0.681 18.291 19.000 -0.046 0.000 0.995 93 A HN 0.560 nan 8.150 nan 0.000 0.501 94 L N 1.274 122.470 121.223 -0.046 0.000 2.540 94 L HA 0.256 4.596 4.340 -0.000 0.000 0.276 94 L C 1.330 178.185 176.870 -0.026 0.000 1.212 94 L CA 0.350 55.169 54.840 -0.034 0.000 0.893 94 L CB 0.004 42.048 42.059 -0.025 0.000 1.138 94 L HN 0.917 nan 8.230 nan 0.000 0.491 95 E N 3.975 124.162 120.200 -0.022 0.000 1.944 95 E HA 0.476 4.825 4.350 -0.000 0.000 0.272 95 E C 0.788 177.381 176.600 -0.012 0.000 1.195 95 E CA 0.275 56.666 56.400 -0.015 0.000 0.926 95 E CB 0.211 29.903 29.700 -0.013 0.000 1.051 95 E HN 0.937 nan 8.360 nan 0.000 0.404 96 G N 1.948 110.741 108.800 -0.011 0.000 2.525 96 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.248 96 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.248 96 G C 0.686 175.581 174.900 -0.009 0.000 1.238 96 G CA -0.142 44.953 45.100 -0.008 0.000 0.926 96 G HN 1.298 nan 8.290 nan 0.000 0.574 97 S N 0.365 116.062 115.700 -0.007 0.000 2.617 97 S HA 0.783 5.253 4.470 -0.000 0.000 0.269 97 S C 0.856 175.453 174.600 -0.005 0.000 1.292 97 S CA 1.143 59.340 58.200 -0.006 0.000 1.010 97 S CB 1.079 64.277 63.200 -0.004 0.000 0.944 97 S HN 2.419 nan 8.310 nan 0.000 0.536 98 G N 0.177 108.975 108.800 -0.005 0.000 2.373 98 G HA2 0.205 4.165 3.960 -0.000 0.000 0.250 98 G HA3 0.205 4.165 3.960 -0.000 0.000 0.250 98 G C -1.873 173.026 174.900 -0.002 0.000 1.304 98 G CA -0.985 44.113 45.100 -0.003 0.000 0.948 98 G HN 0.612 nan 8.290 nan 0.000 0.474 99 I N 1.976 122.546 120.570 0.000 0.000 2.405 99 I HA 0.563 4.733 4.170 -0.000 0.000 0.280 99 I C 0.685 176.804 176.117 0.004 0.000 1.027 99 I CA -0.626 60.676 61.300 0.004 0.000 1.161 99 I CB 1.514 39.519 38.000 0.008 0.000 1.300 99 I HN 0.770 nan 8.210 nan 0.000 0.463 100 A N 6.864 129.684 122.820 -0.001 0.000 2.409 100 A HA 0.583 4.903 4.320 -0.000 0.000 0.267 100 A C -0.135 177.459 177.584 0.016 0.000 1.127 100 A CA -0.233 51.802 52.037 -0.003 0.000 0.795 100 A CB 0.275 19.265 19.000 -0.017 0.000 1.061 100 A HN 0.469 nan 8.150 nan 0.000 0.502 101 V N 1.752 121.686 119.914 0.034 0.000 2.435 101 V HA 0.731 4.850 4.120 -0.000 0.000 0.290 101 V C 0.448 176.600 176.094 0.097 0.000 1.030 101 V CA -0.085 62.250 62.300 0.059 0.000 0.881 101 V CB 1.114 32.977 31.823 0.067 0.000 0.983 101 V HN 1.203 nan 8.190 nan 0.000 0.445 102 A N 4.508 127.387 122.820 0.098 0.000 2.422 102 A HA 0.826 5.146 4.320 -0.000 0.000 0.302 102 A C -1.369 176.286 177.584 0.118 0.000 1.041 102 A CA -0.585 51.537 52.037 0.141 0.000 0.708 102 A CB 1.606 20.674 19.000 0.113 0.000 1.257 102 A HN 0.794 nan 8.150 nan 0.000 0.414 103 L N 2.030 123.333 121.223 0.134 0.000 2.257 103 L HA 0.568 4.908 4.340 -0.000 0.000 0.290 103 L C 0.375 177.289 176.870 0.074 0.000 1.044 103 L CA -0.122 54.765 54.840 0.077 0.000 0.810 103 L CB 0.851 42.935 42.059 0.043 0.000 1.193 103 L HN 0.731 nan 8.230 nan 0.000 0.425 104 R N 3.370 123.902 120.500 0.053 0.000 2.255 104 R HA 0.476 4.816 4.340 -0.000 0.000 0.326 104 R C -0.904 175.387 176.300 -0.015 0.000 0.986 104 R CA -0.333 55.787 56.100 0.034 0.000 0.847 104 R CB 0.792 31.123 30.300 0.052 0.000 1.111 104 R HN 0.715 nan 8.270 nan 0.000 0.452 105 T N 5.575 120.113 114.554 -0.026 0.000 2.799 105 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 105 T C -0.761 173.894 174.700 -0.075 0.000 0.973 105 T CA -0.519 61.562 62.100 -0.031 0.000 1.035 105 T CB 0.842 69.713 68.868 0.006 0.000 0.932 105 T HN 0.560 nan 8.240 nan 0.000 0.469 106 K N 3.079 123.430 120.400 -0.082 0.000 2.378 106 K HA 0.787 5.107 4.320 -0.000 0.000 0.252 106 K C -1.340 175.325 176.600 0.109 0.000 0.931 106 K CA -1.044 55.193 56.287 -0.083 0.000 0.794 106 K CB 1.584 33.896 32.500 -0.313 0.000 1.181 106 K HN 0.444 nan 8.250 nan 0.000 0.425 107 L N -1.696 119.718 121.223 0.319 0.000 2.568 107 L HA 0.580 4.920 4.340 -0.000 0.000 0.257 107 L C -1.218 175.854 176.870 0.336 0.000 1.024 107 L CA -1.173 53.908 54.840 0.402 0.000 0.854 107 L CB 1.383 43.582 42.059 0.232 0.000 1.460 107 L HN 0.502 nan 8.230 nan 0.000 0.409 108 K N 1.068 121.512 120.400 0.073 0.000 2.249 108 K HA 0.602 4.922 4.320 -0.000 0.000 0.280 108 K C -1.071 175.396 176.600 -0.222 0.000 1.033 108 K CA -0.345 55.725 56.287 -0.361 0.000 0.946 108 K CB 1.291 33.355 32.500 -0.726 0.000 1.005 108 K HN 0.598 nan 8.250 nan 0.000 0.469 109 L N 4.603 125.649 121.223 -0.295 0.000 2.316 109 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 109 L C -1.496 175.242 176.870 -0.220 0.000 1.006 109 L CA -0.207 54.567 54.840 -0.110 0.000 0.836 109 L CB 0.266 42.270 42.059 -0.091 0.000 1.221 109 L HN 0.392 nan 8.230 nan 0.000 0.418 110 F N 4.435 124.428 119.950 0.072 0.000 2.396 110 F HA 0.301 4.828 4.527 -0.000 0.000 0.343 110 F C -0.320 175.592 175.800 0.187 0.000 1.104 110 F CA 0.027 58.084 58.000 0.095 0.000 1.161 110 F CB 0.788 39.816 39.000 0.047 0.000 1.146 110 F HN 0.425 nan 8.300 nan 0.000 0.522 111 Y N 4.042 124.516 120.300 0.290 0.000 2.341 111 Y HA 0.431 4.981 4.550 -0.000 0.000 0.340 111 Y C -0.242 175.796 175.900 0.231 0.000 0.997 111 Y CA -1.175 57.088 58.100 0.272 0.000 1.149 111 Y CB 0.660 39.288 38.460 0.279 0.000 1.171 111 Y HN 0.565 nan 8.280 nan 0.000 0.494 112 R N 8.582 128.831 120.500 -0.418 0.000 2.272 112 R HA 0.459 4.799 4.340 -0.000 0.000 0.323 112 R C -2.901 173.073 176.300 -0.544 0.000 1.002 112 R CA -2.172 53.739 56.100 -0.315 0.000 0.900 112 R CB 0.723 30.975 30.300 -0.080 0.000 1.151 112 R HN 0.426 nan 8.270 nan 0.000 0.507 113 P HA -0.010 nan 4.420 nan 0.000 0.267 113 P C -0.106 177.124 177.300 -0.116 0.000 1.200 113 P CA -0.060 62.907 63.100 -0.221 0.000 0.772 113 P CB 0.753 32.442 31.700 -0.018 0.000 0.855 114 K N 2.215 122.590 120.400 -0.042 0.000 2.107 114 K HA -0.270 4.050 4.320 -0.000 0.000 0.211 114 K C 1.901 178.492 176.600 -0.015 0.000 1.049 114 K CA 2.290 58.570 56.287 -0.013 0.000 0.927 114 K CB -0.701 31.811 32.500 0.019 0.000 0.714 114 K HN 0.502 nan 8.250 nan 0.000 0.452 115 A N 0.447 123.255 122.820 -0.019 0.000 2.125 115 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 115 A C 1.658 179.226 177.584 -0.027 0.000 1.156 115 A CA 1.230 53.254 52.037 -0.022 0.000 0.671 115 A CB -0.273 18.709 19.000 -0.031 0.000 0.794 115 A HN 0.241 nan 8.150 nan 0.000 0.459 116 L N -1.194 120.006 121.223 -0.038 0.000 2.808 116 L HA 0.249 4.589 4.340 -0.000 0.000 0.246 116 L C 1.500 178.431 176.870 0.102 0.000 1.153 116 L CA -0.203 54.640 54.840 0.006 0.000 0.956 116 L CB 0.079 42.039 42.059 -0.165 0.000 1.270 116 L HN 0.243 nan 8.230 nan 0.000 0.528 117 L N -0.045 121.199 121.223 0.035 0.000 2.191 117 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 117 L C 2.184 179.071 176.870 0.029 0.000 1.103 117 L CA 1.164 56.020 54.840 0.025 0.000 0.769 117 L CB -0.189 41.870 42.059 -0.001 0.000 0.908 117 L HN 0.229 nan 8.230 nan 0.000 0.438 118 E N -1.029 119.193 120.200 0.037 0.000 2.460 118 E HA 0.107 4.457 4.350 -0.000 0.000 0.200 118 E C 1.487 178.093 176.600 0.010 0.000 1.011 118 E CA 0.511 56.920 56.400 0.015 0.000 0.912 118 E CB 0.935 30.642 29.700 0.011 0.000 0.953 118 E HN 0.567 nan 8.360 nan 0.000 0.494 119 G N 0.566 109.405 108.800 0.064 0.000 3.820 119 G HA2 0.109 4.069 3.960 -0.000 0.000 0.293 119 G HA3 0.109 4.069 3.960 -0.000 0.000 0.293 119 G C 1.097 175.878 174.900 -0.199 0.000 1.152 119 G CA -0.273 44.844 45.100 0.027 0.000 0.921 119 G HN 0.065 nan 8.290 nan 0.000 0.544 120 R N 0.910 121.190 120.500 -0.367 0.000 2.062 120 R HA 0.131 4.470 4.340 -0.000 0.000 0.226 120 R C 1.678 177.658 176.300 -0.533 0.000 1.125 120 R CA 1.319 56.953 56.100 -0.778 0.000 0.966 120 R CB -0.719 29.262 30.300 -0.532 0.000 0.861 120 R HN 0.198 nan 8.270 nan 0.000 0.433 121 K N 0.689 120.897 120.400 -0.320 0.000 2.437 121 K HA 0.276 4.595 4.320 -0.000 0.000 0.277 121 K C 1.041 177.399 176.600 -0.403 0.000 1.073 121 K CA 0.671 56.796 56.287 -0.270 0.000 1.105 121 K CB -1.500 30.933 32.500 -0.113 0.000 0.881 121 K HN 0.730 nan 8.250 nan 0.000 0.475 122 G N 0.704 109.032 108.800 -0.788 0.000 2.179 122 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.260 122 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.260 122 G C 1.429 175.857 174.900 -0.788 0.000 0.977 122 G CA 0.979 45.372 45.100 -1.178 0.000 0.641 122 G HN 2.010 nan 8.290 nan 0.000 0.533 123 A N 0.024 122.498 122.820 -0.578 0.000 2.076 123 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 123 A C 1.912 179.361 177.584 -0.226 0.000 1.160 123 A CA 2.249 54.134 52.037 -0.253 0.000 0.653 123 A CB -0.320 18.584 19.000 -0.160 0.000 0.801 123 A HN 0.611 nan 8.150 nan 0.000 0.455 124 E N 0.127 119.907 120.200 -0.701 0.000 2.265 124 E HA -0.157 4.192 4.350 -0.000 0.000 0.196 124 E C 1.627 178.032 176.600 -0.326 0.000 0.996 124 E CA 1.185 57.097 56.400 -0.813 0.000 0.832 124 E CB -0.183 28.880 29.700 -1.062 0.000 0.756 124 E HN 0.757 nan 8.360 nan 0.000 0.491 125 E N -0.612 119.437 120.200 -0.252 0.000 2.478 125 E HA -0.045 4.304 4.350 -0.000 0.000 0.198 125 E C 1.656 178.246 176.600 -0.017 0.000 1.046 125 E CA 0.582 56.946 56.400 -0.060 0.000 0.870 125 E CB 0.085 29.776 29.700 -0.016 0.000 0.818 125 E HN 0.318 nan 8.360 nan 0.000 0.527 126 G N 0.620 109.414 108.800 -0.010 0.000 2.939 126 G HA2 0.067 4.027 3.960 -0.000 0.000 0.210 126 G HA3 0.067 4.027 3.960 -0.000 0.000 0.210 126 G C 0.652 175.597 174.900 0.074 0.000 1.160 126 G CA -0.375 44.750 45.100 0.042 0.000 0.770 126 G HN 0.045 nan 8.290 nan 0.000 0.543 127 I N 1.841 122.463 120.570 0.085 0.000 2.752 127 I HA 0.060 4.230 4.170 -0.000 0.000 0.287 127 I C 0.132 176.315 176.117 0.110 0.000 1.188 127 I CA 0.274 61.658 61.300 0.141 0.000 1.427 127 I CB 1.065 39.174 38.000 0.182 0.000 1.365 127 I HN -0.050 nan 8.210 nan 0.000 0.585 128 S N 6.339 122.110 115.700 0.119 0.000 2.509 128 S HA 0.514 4.983 4.470 -0.000 0.000 0.297 128 S C -0.609 174.052 174.600 0.102 0.000 1.118 128 S CA -0.598 57.655 58.200 0.089 0.000 1.074 128 S CB 1.829 65.070 63.200 0.067 0.000 1.038 128 S HN 0.333 nan 8.310 nan 0.000 0.498 129 L N 3.357 124.625 121.223 0.075 0.000 2.277 129 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 129 L C -0.590 176.312 176.870 0.054 0.000 1.028 129 L CA 0.184 55.063 54.840 0.066 0.000 0.835 129 L CB 0.584 42.673 42.059 0.050 0.000 1.215 129 L HN 0.647 nan 8.230 nan 0.000 0.425 130 Q N 2.601 122.435 119.800 0.056 0.000 2.312 130 Q HA 0.546 4.886 4.340 -0.000 0.000 0.263 130 Q C -0.717 175.306 176.000 0.038 0.000 0.995 130 Q CA -0.704 55.126 55.803 0.044 0.000 0.853 130 Q CB 2.021 30.786 28.738 0.046 0.000 1.300 130 Q HN 0.601 nan 8.270 nan 0.000 0.448 131 S N 2.305 118.023 115.700 0.030 0.000 2.499 131 S HA 0.410 4.880 4.470 -0.000 0.000 0.279 131 S C -0.258 174.356 174.600 0.024 0.000 1.219 131 S CA -0.828 57.387 58.200 0.026 0.000 1.062 131 S CB 0.765 63.978 63.200 0.021 0.000 0.978 131 S HN 0.328 nan 8.310 nan 0.000 0.489 132 R N 2.245 122.759 120.500 0.023 0.000 2.532 132 R HA 0.298 4.638 4.340 -0.000 0.000 0.272 132 R C -1.842 174.469 176.300 0.017 0.000 1.032 132 R CA -2.251 53.861 56.100 0.021 0.000 1.089 132 R CB -0.337 29.977 30.300 0.023 0.000 1.098 132 R HN 0.314 nan 8.270 nan 0.000 0.526 133 P HA -0.166 nan 4.420 nan 0.000 0.217 133 P C 0.439 177.746 177.300 0.012 0.000 1.148 133 P CA 1.366 64.474 63.100 0.013 0.000 0.828 133 P CB 0.137 31.845 31.700 0.012 0.000 0.783 134 D N -1.978 118.430 120.400 0.013 0.000 2.336 134 D HA 0.079 4.719 4.640 -0.000 0.000 0.229 134 D C 1.349 177.657 176.300 0.013 0.000 1.061 134 D CA 0.546 54.553 54.000 0.012 0.000 0.875 134 D CB -0.916 39.891 40.800 0.013 0.000 0.904 134 D HN 0.241 nan 8.370 nan 0.000 0.525 135 G N 0.480 109.288 108.800 0.014 0.000 2.176 135 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 135 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 135 G C 0.327 175.237 174.900 0.015 0.000 0.979 135 G CA -0.095 45.013 45.100 0.014 0.000 0.641 135 G HN 0.460 nan 8.290 nan 0.000 0.530 136 R N 0.676 121.186 120.500 0.018 0.000 2.590 136 R HA 0.430 4.770 4.340 -0.000 0.000 0.274 136 R C -0.058 176.256 176.300 0.023 0.000 1.061 136 R CA 0.710 56.822 56.100 0.020 0.000 1.081 136 R CB 0.380 30.694 30.300 0.023 0.000 0.984 136 R HN 0.161 nan 8.270 nan 0.000 0.448 137 T N 4.471 119.039 114.554 0.024 0.000 2.771 137 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 137 T C -0.269 174.453 174.700 0.036 0.000 0.982 137 T CA -0.562 61.555 62.100 0.028 0.000 0.978 137 T CB 0.900 69.782 68.868 0.023 0.000 0.930 137 T HN 0.219 nan 8.240 nan 0.000 0.447 138 M N 3.619 123.249 119.600 0.049 0.000 2.321 138 M HA 0.430 4.910 4.480 -0.000 0.000 0.315 138 M C -0.834 175.524 176.300 0.097 0.000 1.052 138 M CA -1.217 54.125 55.300 0.070 0.000 0.936 138 M CB 1.530 34.174 32.600 0.073 0.000 1.639 138 M HN 0.401 nan 8.290 nan 0.000 0.433 139 L N 4.620 125.917 121.223 0.123 0.000 2.260 139 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 139 L C -0.956 176.159 176.870 0.408 0.000 1.057 139 L CA -0.130 54.831 54.840 0.202 0.000 0.811 139 L CB 0.748 42.858 42.059 0.084 0.000 1.184 139 L HN 0.499 nan 8.230 nan 0.000 0.429 140 V N 4.709 124.826 119.914 0.337 0.000 2.409 140 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 140 V C 0.039 176.169 176.094 0.060 0.000 1.020 140 V CA -0.883 61.539 62.300 0.204 0.000 0.848 140 V CB 1.484 33.365 31.823 0.097 0.000 0.990 140 V HN 0.725 nan 8.190 nan 0.000 0.430 141 N N 3.656 122.135 118.700 -0.367 0.000 2.549 141 N HA 0.025 4.764 4.740 -0.000 0.000 0.267 141 N C 0.783 176.183 175.510 -0.184 0.000 1.182 141 N CA -0.061 52.725 53.050 -0.440 0.000 1.019 141 N CB 0.569 38.479 38.487 -0.962 0.000 1.380 141 N HN 0.828 nan 8.380 nan 0.000 0.505 142 T N -0.432 114.099 114.554 -0.038 0.000 3.256 142 T HA 0.180 4.529 4.350 -0.000 0.000 0.237 142 T C 0.619 175.319 174.700 0.000 0.000 0.908 142 T CA -0.669 61.417 62.100 -0.023 0.000 0.966 142 T CB -0.689 68.186 68.868 0.011 0.000 1.134 142 T HN 0.417 nan 8.240 nan 0.000 0.573 143 T N -2.100 112.444 114.554 -0.017 0.000 2.864 143 T HA 0.589 4.938 4.350 -0.000 0.000 0.289 143 T C -2.542 172.082 174.700 -0.126 0.000 1.082 143 T CA -1.886 60.222 62.100 0.013 0.000 1.009 143 T CB 2.178 71.164 68.868 0.196 0.000 1.234 143 T HN -0.154 nan 8.240 nan 0.000 0.526 144 P HA 0.183 nan 4.420 nan 0.000 0.249 144 P C -0.688 176.268 177.300 -0.574 0.000 1.229 144 P CA 0.079 62.934 63.100 -0.408 0.000 0.788 144 P CB -0.218 31.172 31.700 -0.517 0.000 1.072 145 Y N -0.264 119.820 120.300 -0.361 0.000 2.496 145 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 145 Y C 1.104 176.488 175.900 -0.860 0.000 1.140 145 Y CA -1.173 56.608 58.100 -0.532 0.000 1.166 145 Y CB 1.142 39.306 38.460 -0.492 0.000 1.249 145 Y HN -0.323 nan 8.280 nan 0.000 0.479 146 I N 3.070 123.382 120.570 -0.431 0.000 2.342 146 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 146 I C -1.049 174.868 176.117 -0.333 0.000 1.010 146 I CA -0.185 60.918 61.300 -0.328 0.000 1.308 146 I CB 0.322 38.360 38.000 0.063 0.000 1.400 146 I HN 0.311 nan 8.210 nan 0.000 0.488 147 F N 4.280 124.325 119.950 0.159 0.000 2.507 147 F HA 0.686 5.213 4.527 -0.000 0.000 0.327 147 F C 0.391 176.318 175.800 0.211 0.000 1.068 147 F CA -1.273 56.830 58.000 0.173 0.000 0.965 147 F CB 1.522 40.654 39.000 0.220 0.000 1.192 147 F HN 0.343 nan 8.300 nan 0.000 0.476 148 A N 3.415 126.462 122.820 0.378 0.000 2.316 148 A HA 0.715 5.034 4.320 -0.000 0.000 0.324 148 A C -0.726 176.974 177.584 0.194 0.000 1.375 148 A CA -0.382 51.809 52.037 0.256 0.000 0.882 148 A CB -0.414 18.716 19.000 0.216 0.000 1.152 148 A HN 0.696 nan 8.150 nan 0.000 0.512 149 I N 2.968 123.627 120.570 0.148 0.000 2.336 149 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 149 I C 1.281 177.413 176.117 0.024 0.000 0.991 149 I CA -0.122 61.215 61.300 0.061 0.000 1.227 149 I CB 1.946 39.934 38.000 -0.020 0.000 1.366 149 I HN 0.707 nan 8.210 nan 0.000 0.466 150 G N 3.803 112.619 108.800 0.026 0.000 3.142 150 G HA2 0.096 4.056 3.960 -0.000 0.000 0.178 150 G HA3 0.096 4.056 3.960 -0.000 0.000 0.178 150 G C 0.056 174.950 174.900 -0.009 0.000 1.941 150 G CA -0.184 44.924 45.100 0.013 0.000 0.902 150 G HN 0.522 nan 8.290 nan 0.000 0.517 151 S N 0.278 115.973 115.700 -0.009 0.000 2.562 151 S HA 0.359 4.829 4.470 -0.000 0.000 0.281 151 S C -0.041 174.544 174.600 -0.024 0.000 1.333 151 S CA -0.196 57.993 58.200 -0.017 0.000 1.052 151 S CB 0.633 63.824 63.200 -0.016 0.000 0.884 151 S HN 0.292 nan 8.310 nan 0.000 0.506 152 L N 3.391 124.597 121.223 -0.028 0.000 2.289 152 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 152 L C -0.897 175.960 176.870 -0.021 0.000 1.049 152 L CA -0.880 53.943 54.840 -0.028 0.000 0.804 152 L CB 0.597 42.635 42.059 -0.035 0.000 1.195 152 L HN 0.314 nan 8.230 nan 0.000 0.428 153 L N 2.739 123.952 121.223 -0.018 0.000 2.346 153 L HA 0.394 4.733 4.340 -0.000 0.000 0.276 153 L C -0.049 176.814 176.870 -0.012 0.000 1.006 153 L CA -0.562 54.268 54.840 -0.017 0.000 0.817 153 L CB 1.529 43.574 42.059 -0.023 0.000 1.272 153 L HN 0.575 nan 8.230 nan 0.000 0.421 154 D N 1.069 121.462 120.400 -0.011 0.000 2.478 154 D HA 0.252 4.892 4.640 -0.000 0.000 0.269 154 D C 1.259 177.555 176.300 -0.007 0.000 1.232 154 D CA -0.013 53.983 54.000 -0.007 0.000 1.059 154 D CB 0.356 41.153 40.800 -0.006 0.000 1.104 154 D HN 0.507 nan 8.370 nan 0.000 0.566 155 G N -1.479 107.318 108.800 -0.005 0.000 2.469 155 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 155 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 155 G C 1.518 176.413 174.900 -0.009 0.000 1.150 155 G CA 1.224 46.321 45.100 -0.005 0.000 0.763 155 G HN 0.829 nan 8.290 nan 0.000 0.561 156 N N 0.336 119.031 118.700 -0.009 0.000 2.521 156 N HA 0.340 5.080 4.740 -0.000 0.000 0.188 156 N C 1.859 177.361 175.510 -0.014 0.000 1.146 156 N CA 1.178 54.221 53.050 -0.011 0.000 0.893 156 N CB -0.500 37.982 38.487 -0.009 0.000 0.975 156 N HN 1.370 nan 8.380 nan 0.000 0.451 157 G N -2.638 106.153 108.800 -0.016 0.000 2.159 157 G HA2 0.162 4.122 3.960 -0.000 0.000 0.256 157 G HA3 0.162 4.122 3.960 -0.000 0.000 0.256 157 G C 0.354 175.242 174.900 -0.019 0.000 0.977 157 G CA 0.942 46.029 45.100 -0.021 0.000 0.652 157 G HN 1.328 nan 8.290 nan 0.000 0.531 158 K N 0.454 120.845 120.400 -0.015 0.000 2.249 158 K HA 0.758 5.078 4.320 -0.000 0.000 0.280 158 K C 0.462 177.054 176.600 -0.014 0.000 1.033 158 K CA 0.379 56.658 56.287 -0.014 0.000 0.946 158 K CB 0.837 nan 32.500 nan 0.000 1.005 158 K HN 1.161 nan 8.250 nan 0.000 0.469 159 K N 2.761 123.152 120.400 -0.014 0.000 2.447 159 K HA 0.209 4.529 4.320 -0.000 0.000 0.281 159 K C -0.182 176.410 176.600 -0.012 0.000 1.031 159 K CA -0.030 56.248 56.287 -0.014 0.000 1.019 159 K CB -0.627 31.864 32.500 -0.014 0.000 0.918 159 K HN 0.509 nan 8.250 nan 0.000 0.476 160 I N 4.194 124.756 120.570 -0.013 0.000 2.325 160 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 160 I C 0.836 176.946 176.117 -0.013 0.000 1.019 160 I CA -0.554 60.739 61.300 -0.012 0.000 1.302 160 I CB 1.387 39.380 38.000 -0.013 0.000 1.401 160 I HN 0.831 nan 8.210 nan 0.000 0.485 161 A N 5.027 127.841 122.820 -0.010 0.000 2.445 161 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 161 A C 0.305 177.883 177.584 -0.010 0.000 1.075 161 A CA -0.023 52.009 52.037 -0.009 0.000 0.777 161 A CB 0.132 19.129 19.000 -0.005 0.000 1.013 161 A HN 0.766 nan 8.150 nan 0.000 0.493 162 T N -0.228 114.320 114.554 -0.010 0.000 2.912 162 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 162 T C -0.765 173.932 174.700 -0.005 0.000 1.052 162 T CA -0.624 61.469 62.100 -0.011 0.000 0.996 162 T CB 1.362 70.218 68.868 -0.020 0.000 1.070 162 T HN 0.703 nan 8.240 nan 0.000 0.465 163 D N 0.951 121.350 120.400 -0.001 0.000 2.358 163 D HA 0.296 4.936 4.640 -0.000 0.000 0.244 163 D C 1.636 177.940 176.300 0.006 0.000 1.163 163 D CA -0.029 53.973 54.000 0.004 0.000 0.945 163 D CB -0.190 40.614 40.800 0.006 0.000 1.152 163 D HN 0.675 nan 8.370 nan 0.000 0.451 164 N N 0.030 118.736 118.700 0.010 0.000 2.137 164 N HA -0.147 4.592 4.740 -0.000 0.000 0.190 164 N C 1.954 177.475 175.510 0.019 0.000 1.017 164 N CA 1.971 55.030 53.050 0.014 0.000 0.859 164 N CB -1.440 nan 38.487 nan 0.000 1.002 164 N HN 0.598 nan 8.380 nan 0.000 0.428 165 G N -0.488 108.324 108.800 0.018 0.000 2.459 165 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 165 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 165 G C 1.861 176.775 174.900 0.023 0.000 1.183 165 G CA 1.941 47.055 45.100 0.024 0.000 0.776 165 G HN 0.524 nan 8.290 nan 0.000 0.552 166 T N 1.068 115.629 114.554 0.012 0.000 2.708 166 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 166 T C 2.657 177.351 174.700 -0.010 0.000 1.037 166 T CA 1.847 63.946 62.100 -0.002 0.000 1.146 166 T CB -0.687 68.174 68.868 -0.012 0.000 0.865 166 T HN 0.309 nan 8.240 nan 0.000 0.435 167 T N 1.811 116.363 114.554 -0.003 0.000 2.665 167 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 167 T C 2.103 176.814 174.700 0.018 0.000 1.035 167 T CA 1.680 63.780 62.100 0.000 0.000 1.151 167 T CB -0.390 68.483 68.868 0.009 0.000 0.862 167 T HN 0.255 nan 8.240 nan 0.000 0.438 168 Q N 0.925 120.746 119.800 0.034 0.000 2.119 168 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 168 Q C 2.140 178.185 176.000 0.074 0.000 0.972 168 Q CA 1.520 57.359 55.803 0.059 0.000 0.847 168 Q CB -0.131 28.643 28.738 0.060 0.000 0.903 168 Q HN 0.440 nan 8.270 nan 0.000 0.433 169 K N -0.525 119.912 120.400 0.060 0.000 2.148 169 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 169 K C 1.840 178.490 176.600 0.082 0.000 1.050 169 K CA 0.991 57.330 56.287 0.085 0.000 0.942 169 K CB -0.036 32.511 32.500 0.078 0.000 0.724 169 K HN 0.236 nan 8.250 nan 0.000 0.446 170 L N 0.721 121.936 121.223 -0.013 0.000 2.291 170 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 170 L C 1.909 178.802 176.870 0.038 0.000 1.120 170 L CA 0.548 55.318 54.840 -0.117 0.000 0.799 170 L CB -0.143 41.795 42.059 -0.202 0.000 0.925 170 L HN 0.171 nan 8.230 nan 0.000 0.446 171 L N -0.648 120.626 121.223 0.084 0.000 2.376 171 L HA -0.052 4.287 4.340 -0.000 0.000 0.219 171 L C 0.795 177.767 176.870 0.169 0.000 1.133 171 L CA 0.574 55.493 54.840 0.131 0.000 0.816 171 L CB 0.026 42.162 42.059 0.129 0.000 0.933 171 L HN 0.322 nan 8.230 nan 0.000 0.449 172 M N -0.615 119.091 119.600 0.175 0.000 3.124 172 M HA 0.204 4.684 4.480 -0.000 0.000 0.298 172 M C -0.855 175.585 176.300 0.233 0.000 1.403 172 M CA -0.262 55.132 55.300 0.155 0.000 0.651 172 M CB 0.590 33.255 32.600 0.108 0.000 1.412 172 M HN -0.145 nan 8.290 nan 0.000 0.477 173 F N 3.467 123.467 119.950 0.083 0.000 2.423 173 F HA 0.463 4.990 4.527 -0.000 0.000 0.356 173 F C 0.000 175.810 175.800 0.017 0.000 1.170 173 F CA -0.725 57.327 58.000 0.087 0.000 1.163 173 F CB 0.452 39.561 39.000 0.181 0.000 1.318 173 F HN 0.258 nan 8.300 nan 0.000 0.569 174 M N 6.472 126.023 119.600 -0.081 0.000 2.288 174 M HA 0.308 4.788 4.480 -0.000 0.000 0.334 174 M C -2.194 173.918 176.300 -0.314 0.000 1.150 174 M CA -2.614 52.576 55.300 -0.184 0.000 1.118 174 M CB 0.264 32.799 32.600 -0.108 0.000 1.501 174 M HN 0.208 nan 8.290 nan 0.000 0.462 175 P HA 0.036 nan 4.420 nan 0.000 0.259 175 P C 0.834 178.011 177.300 -0.205 0.000 1.163 175 P CA 1.449 64.390 63.100 -0.264 0.000 0.760 175 P CB 0.192 31.764 31.700 -0.214 0.000 0.762 176 G N 2.280 110.957 108.800 -0.205 0.000 2.217 176 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.246 176 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.246 176 G C 0.097 174.929 174.900 -0.113 0.000 0.990 176 G CA -0.247 44.774 45.100 -0.130 0.000 0.627 176 G HN 0.475 nan 8.290 nan 0.000 0.522 177 D N 1.505 121.800 120.400 -0.175 0.000 2.382 177 D HA 0.511 5.150 4.640 -0.000 0.000 0.240 177 D C 0.749 177.072 176.300 0.039 0.000 1.146 177 D CA 0.815 54.785 54.000 -0.051 0.000 0.897 177 D CB 0.853 41.661 40.800 0.013 0.000 1.197 177 D HN 0.817 nan 8.370 nan 0.000 0.432 178 E N -1.119 119.177 120.200 0.160 0.000 2.290 178 E HA 0.581 4.930 4.350 -0.000 0.000 0.274 178 E C -1.658 175.073 176.600 0.218 0.000 0.889 178 E CA -0.944 55.584 56.400 0.214 0.000 0.760 178 E CB 1.487 31.255 29.700 0.114 0.000 1.206 178 E HN 0.032 nan 8.360 nan 0.000 0.419 179 V N 2.709 122.761 119.914 0.229 0.000 2.588 179 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 179 V C -0.195 175.938 176.094 0.066 0.000 1.042 179 V CA -0.900 61.471 62.300 0.117 0.000 0.877 179 V CB 1.628 33.475 31.823 0.040 0.000 0.996 179 V HN 0.812 nan 8.190 nan 0.000 0.425 180 Q N 2.910 122.738 119.800 0.046 0.000 2.311 180 Q HA 0.443 4.783 4.340 -0.000 0.000 0.272 180 Q C -0.663 175.344 176.000 0.012 0.000 1.012 180 Q CA -0.161 55.661 55.803 0.031 0.000 0.891 180 Q CB 1.307 30.061 28.738 0.027 0.000 1.201 180 Q HN 0.797 nan 8.270 nan 0.000 0.391 181 V N -0.104 119.816 119.914 0.010 0.000 2.680 181 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 181 V C -0.243 175.853 176.094 0.003 0.000 1.052 181 V CA -0.586 61.712 62.300 -0.003 0.000 0.908 181 V CB 1.198 33.013 31.823 -0.013 0.000 1.001 181 V HN 0.685 nan 8.190 nan 0.000 0.431 182 K N 1.599 121.998 120.400 -0.001 0.000 3.127 182 K HA 0.806 5.126 4.320 -0.000 0.000 0.236 182 K C 0.249 176.849 176.600 0.001 0.000 1.271 182 K CA 0.231 56.519 56.287 0.002 0.000 1.224 182 K CB 0.309 32.810 32.500 0.002 0.000 1.482 182 K HN 2.097 nan 8.250 nan 0.000 0.435 183 G N 0.090 108.891 108.800 0.002 0.000 2.368 183 G HA2 0.306 4.266 3.960 -0.000 0.000 0.293 183 G HA3 0.306 4.266 3.960 -0.000 0.000 0.293 183 G C -1.743 173.160 174.900 0.004 0.000 1.467 183 G CA -0.838 44.263 45.100 0.002 0.000 0.804 183 G HN 0.296 nan 8.290 nan 0.000 0.535 184 N N 0.524 119.227 118.700 0.005 0.000 2.508 184 N HA 0.327 5.067 4.740 -0.000 0.000 0.253 184 N C 0.193 175.707 175.510 0.006 0.000 1.145 184 N CA -0.130 52.925 53.050 0.007 0.000 0.973 184 N CB 0.674 39.165 38.487 0.007 0.000 1.305 184 N HN 0.361 nan 8.380 nan 0.000 0.506 185 V N 3.894 123.813 119.914 0.008 0.000 2.521 185 V HA 0.037 4.157 4.120 -0.000 0.000 0.286 185 V C 1.243 177.344 176.094 0.012 0.000 1.034 185 V CA -0.144 62.160 62.300 0.006 0.000 1.045 185 V CB 1.133 32.958 31.823 0.004 0.000 0.974 185 V HN 0.465 nan 8.190 nan 0.000 0.480 186 V N 4.257 124.176 119.914 0.008 0.000 3.048 186 V HA 0.209 4.329 4.120 -0.000 0.000 0.241 186 V C 0.692 176.796 176.094 0.017 0.000 1.129 186 V CA 0.856 63.163 62.300 0.012 0.000 1.128 186 V CB 0.108 31.934 31.823 0.005 0.000 0.849 186 V HN 0.813 nan 8.190 nan 0.000 0.475 187 K N 0.052 120.457 120.400 0.009 0.000 2.443 187 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 187 K C -1.394 175.212 176.600 0.010 0.000 0.972 187 K CA -0.628 55.667 56.287 0.013 0.000 0.833 187 K CB 3.106 35.598 32.500 -0.014 0.000 1.317 187 K HN 0.049 nan 8.250 nan 0.000 0.441 188 V N -1.837 118.095 119.914 0.030 0.000 2.823 188 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 188 V C -1.051 175.063 176.094 0.033 0.000 1.072 188 V CA -0.852 61.460 62.300 0.019 0.000 0.937 188 V CB 1.880 33.711 31.823 0.014 0.000 1.013 188 V HN 0.720 nan 8.190 nan 0.000 0.430 189 D N 2.120 122.527 120.400 0.012 0.000 2.198 189 D HA 0.663 5.303 4.640 -0.000 0.000 0.245 189 D C -0.446 175.888 176.300 0.057 0.000 1.079 189 D CA 0.481 54.489 54.000 0.014 0.000 0.854 189 D CB 1.785 42.578 40.800 -0.011 0.000 1.148 189 D HN 0.971 nan 8.370 nan 0.000 0.456 190 S N 2.935 118.700 115.700 0.108 0.000 2.541 190 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 190 S C -1.396 173.289 174.600 0.142 0.000 1.133 190 S CA -0.816 57.462 58.200 0.129 0.000 0.876 190 S CB 0.611 63.886 63.200 0.126 0.000 1.105 190 S HN 0.412 nan 8.310 nan 0.000 0.470 191 L N 4.751 126.049 121.223 0.125 0.000 2.276 191 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 191 L C 0.706 177.627 176.870 0.085 0.000 1.061 191 L CA -0.805 54.096 54.840 0.102 0.000 0.807 191 L CB 0.959 43.078 42.059 0.099 0.000 1.177 191 L HN 0.811 nan 8.230 nan 0.000 0.429 192 N N 1.274 120.018 118.700 0.073 0.000 2.328 192 N HA -0.009 4.731 4.740 -0.000 0.000 0.277 192 N C 0.409 175.891 175.510 -0.046 0.000 1.286 192 N CA -0.309 52.755 53.050 0.025 0.000 0.949 192 N CB 0.340 38.867 38.487 0.066 0.000 1.136 192 N HN 0.395 nan 8.380 nan 0.000 0.550 193 D N -1.800 118.546 120.400 -0.091 0.000 2.263 193 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 193 D C 0.364 176.613 176.300 -0.085 0.000 0.971 193 D CA 1.202 55.125 54.000 -0.128 0.000 0.867 193 D CB -0.218 40.506 40.800 -0.126 0.000 0.929 193 D HN 0.484 nan 8.370 nan 0.000 0.492 194 Y N -1.520 118.747 120.300 -0.055 0.000 2.607 194 Y HA 0.400 4.950 4.550 -0.000 0.000 0.266 194 Y C 1.916 177.795 175.900 -0.036 0.000 1.178 194 Y CA -0.517 57.550 58.100 -0.055 0.000 1.226 194 Y CB 0.032 38.467 38.460 -0.042 0.000 1.144 194 Y HN 0.192 nan 8.280 nan 0.000 0.528 195 G N 0.642 109.433 108.800 -0.014 0.000 2.160 195 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 195 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 195 G C -0.257 174.651 174.900 0.014 0.000 1.008 195 G CA 0.346 45.453 45.100 0.011 0.000 0.724 195 G HN 0.579 nan 8.290 nan 0.000 0.514 196 E N -0.556 119.651 120.200 0.013 0.000 2.266 196 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 196 E C 0.497 177.113 176.600 0.027 0.000 1.018 196 E CA -0.763 55.644 56.400 0.012 0.000 0.840 196 E CB 1.329 31.031 29.700 0.003 0.000 1.082 196 E HN 0.286 nan 8.360 nan 0.000 0.395 197 L N 3.217 124.447 121.223 0.012 0.000 2.319 197 L HA 0.173 4.513 4.340 -0.000 0.000 0.280 197 L C 0.047 176.898 176.870 -0.032 0.000 1.099 197 L CA 0.214 55.059 54.840 0.008 0.000 0.828 197 L CB 0.315 42.371 42.059 -0.005 0.000 1.150 197 L HN 0.437 nan 8.230 nan 0.000 0.442 198 Q N 1.435 121.214 119.800 -0.034 0.000 2.389 198 Q HA 0.442 4.782 4.340 -0.000 0.000 0.277 198 Q C -0.654 175.133 176.000 -0.356 0.000 1.082 198 Q CA -0.855 54.812 55.803 -0.227 0.000 0.810 198 Q CB 2.750 31.312 28.738 -0.294 0.000 1.374 198 Q HN 0.652 nan 8.270 nan 0.000 0.422 199 T N -1.934 112.323 114.554 -0.495 0.000 2.875 199 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 199 T C -0.956 173.324 174.700 -0.700 0.000 0.995 199 T CA -0.479 61.382 62.100 -0.398 0.000 1.060 199 T CB 0.663 69.402 68.868 -0.216 0.000 0.967 199 T HN 0.465 nan 8.240 nan 0.000 0.476 200 W N 0.643 121.892 121.300 -0.086 0.000 2.819 200 W HA 0.477 5.137 4.660 -0.000 0.000 0.337 200 W C -0.322 176.154 176.519 -0.072 0.000 1.077 200 W CA -0.947 56.344 57.345 -0.090 0.000 1.226 200 W CB 1.927 31.305 29.460 -0.135 0.000 1.419 200 W HN 0.609 nan 8.180 nan 0.000 0.502 201 T N 4.493 119.152 114.554 0.174 0.000 2.794 201 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 201 T C 0.263 175.027 174.700 0.106 0.000 0.949 201 T CA -0.445 61.714 62.100 0.099 0.000 1.101 201 T CB -0.021 68.885 68.868 0.062 0.000 0.905 201 T HN 0.354 nan 8.240 nan 0.000 0.516 202 I N 0.592 121.206 120.570 0.073 0.000 3.078 202 I HA 0.572 4.742 4.170 -0.000 0.000 0.318 202 I C 0.733 176.879 176.117 0.049 0.000 1.016 202 I CA -0.975 60.360 61.300 0.057 0.000 1.130 202 I CB 0.392 38.426 38.000 0.058 0.000 1.397 202 I HN 0.457 nan 8.210 nan 0.000 0.570 203 N N 0.395 119.124 118.700 0.048 0.000 2.741 203 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 203 N C 0.312 175.843 175.510 0.035 0.000 1.115 203 N CA 1.311 54.387 53.050 0.043 0.000 0.724 203 N CB -0.746 37.766 38.487 0.041 0.000 1.090 203 N HN 0.773 nan 8.380 nan 0.000 0.558 204 K N -0.908 119.513 120.400 0.035 0.000 2.214 204 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 204 K C 0.385 177.000 176.600 0.026 0.000 1.049 204 K CA 0.499 56.805 56.287 0.031 0.000 0.978 204 K CB 0.179 32.702 32.500 0.038 0.000 0.842 204 K HN 0.014 nan 8.250 nan 0.000 0.474 205 K N 0.992 121.406 120.400 0.024 0.000 2.168 205 K HA 0.111 4.430 4.320 -0.000 0.000 0.239 205 K C -0.495 176.118 176.600 0.022 0.000 0.999 205 K CA -0.631 55.668 56.287 0.020 0.000 0.900 205 K CB 1.230 33.739 32.500 0.014 0.000 1.111 205 K HN -0.278 nan 8.250 nan 0.000 0.452 206 K N 2.424 122.836 120.400 0.019 0.000 2.466 206 K HA 0.047 4.367 4.320 -0.000 0.000 0.278 206 K C -2.422 174.191 176.600 0.022 0.000 1.048 206 K CA -0.882 55.416 56.287 0.018 0.000 1.088 206 K CB -0.921 31.587 32.500 0.014 0.000 0.884 206 K HN 0.316 nan 8.250 nan 0.000 0.478 207 P HA 0.218 nan 4.420 nan 0.000 0.271 207 P C -0.517 176.788 177.300 0.009 0.000 1.226 207 P CA -0.045 63.068 63.100 0.020 0.000 0.765 207 P CB 0.902 32.614 31.700 0.019 0.000 0.835 208 A N 0.000 122.822 122.820 0.003 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 208 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486