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 3ern_1_E DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.640 176.600 0.066 0.000 1.382 0 E CA 0.000 56.424 56.400 0.039 0.000 0.976 0 E CB 0.000 29.720 29.700 0.034 0.000 0.812 1 M N 1.384 121.025 119.600 0.068 0.000 2.598 1 M HA 0.548 5.029 4.480 0.000 0.000 0.317 1 M C -0.462 175.890 176.300 0.087 0.000 1.179 1 M CA -0.361 54.990 55.300 0.085 0.000 0.936 1 M CB 2.549 35.188 32.600 0.066 0.000 1.713 1 M HN -0.013 nan 8.290 nan 0.000 0.460 2 R N 1.247 121.805 120.500 0.096 0.000 2.628 2 R HA 0.646 4.986 4.340 0.000 0.000 0.288 2 R C -1.383 174.942 176.300 0.043 0.000 0.980 2 R CA -0.775 55.367 56.100 0.071 0.000 0.891 2 R CB 3.065 33.418 30.300 0.089 0.000 1.188 2 R HN 0.717 nan 8.270 nan 0.000 0.450 3 I N 0.911 121.501 120.570 0.033 0.000 2.499 3 I HA 0.575 4.745 4.170 0.000 0.000 0.296 3 I C -0.199 175.935 176.117 0.027 0.000 0.992 3 I CA -0.021 61.298 61.300 0.032 0.000 1.297 3 I CB 1.456 39.478 38.000 0.036 0.000 1.410 3 I HN 0.732 nan 8.210 nan 0.000 0.507 4 G N 4.865 113.688 108.800 0.038 0.000 2.612 4 G HA2 0.378 4.338 3.960 0.000 0.000 0.298 4 G HA3 0.378 4.338 3.960 0.000 0.000 0.298 4 G C -1.987 172.979 174.900 0.110 0.000 1.336 4 G CA -0.338 44.793 45.100 0.053 0.000 0.953 4 G HN 0.715 nan 8.290 nan 0.000 0.482 5 H N -0.259 118.820 119.070 0.015 0.000 2.717 5 H HA 0.691 5.247 4.556 0.000 0.000 0.366 5 H C -0.669 174.691 175.328 0.054 0.000 1.132 5 H CA -0.389 55.679 56.048 0.034 0.000 1.180 5 H CB 2.183 31.965 29.762 0.033 0.000 1.678 5 H HN 0.823 nan 8.280 nan 0.000 0.537 6 G N 2.710 111.280 108.800 -0.382 0.000 2.524 6 G HA2 0.482 4.442 3.960 0.000 0.000 0.310 6 G HA3 0.482 4.442 3.960 0.000 0.000 0.310 6 G C -2.151 172.616 174.900 -0.222 0.000 1.279 6 G CA -0.615 44.374 45.100 -0.184 0.000 0.974 6 G HN 0.425 nan 8.290 nan 0.000 0.484 7 F N 1.181 121.050 119.950 -0.135 0.000 2.588 7 F HA 0.634 5.161 4.527 0.000 0.000 0.314 7 F C -1.786 173.985 175.800 -0.048 0.000 1.134 7 F CA -0.728 57.227 58.000 -0.075 0.000 0.961 7 F CB 2.624 41.646 39.000 0.036 0.000 1.239 7 F HN 0.481 nan 8.300 nan 0.000 0.448 8 D N 3.925 123.945 120.400 -0.633 0.000 2.859 8 D HA 0.696 5.336 4.640 0.000 0.000 0.223 8 D C -1.811 174.050 176.300 -0.732 0.000 1.218 8 D CA -0.153 53.509 54.000 -0.564 0.000 0.850 8 D CB 2.849 43.413 40.800 -0.393 0.000 1.656 8 D HN 0.376 nan 8.370 nan 0.000 0.484 9 V N 3.419 122.935 119.914 -0.664 0.000 2.841 9 V HA 0.529 4.649 4.120 0.000 0.000 0.310 9 V C -0.966 174.731 176.094 -0.661 0.000 1.090 9 V CA -0.710 61.288 62.300 -0.504 0.000 0.930 9 V CB 2.261 33.917 31.823 -0.278 0.000 1.014 9 V HN 0.616 nan 8.190 nan 0.000 0.425 10 H N 1.558 120.509 119.070 -0.199 0.000 2.851 10 H HA 0.757 5.313 4.556 0.000 0.000 0.372 10 H C -0.046 175.144 175.328 -0.230 0.000 1.158 10 H CA -0.283 55.651 56.048 -0.189 0.000 1.159 10 H CB 2.302 31.965 29.762 -0.165 0.000 1.757 10 H HN 0.842 nan 8.280 nan 0.000 0.546 11 A N 2.205 125.004 122.820 -0.036 0.000 2.316 11 A HA 0.454 4.774 4.320 0.000 0.000 0.284 11 A C -0.569 176.980 177.584 -0.058 0.000 1.115 11 A CA -0.363 51.620 52.037 -0.090 0.000 0.812 11 A CB -0.010 18.973 19.000 -0.028 0.000 1.064 11 A HN 0.390 nan 8.150 nan 0.000 0.489 12 F N 0.816 120.823 119.950 0.096 0.000 2.471 12 F HA 0.506 5.033 4.527 -0.000 0.000 0.353 12 F C 1.219 177.061 175.800 0.071 0.000 1.113 12 F CA 1.007 59.069 58.000 0.105 0.000 1.262 12 F CB 0.930 40.023 39.000 0.155 0.000 1.146 12 F HN 0.857 nan 8.300 nan 0.000 0.578 13 G N 0.079 109.052 108.800 0.289 0.000 2.361 13 G HA2 0.561 4.521 3.960 0.000 0.000 0.299 13 G HA3 0.561 4.521 3.960 0.000 0.000 0.299 13 G C -0.628 174.336 174.900 0.107 0.000 1.544 13 G CA 0.231 45.421 45.100 0.150 0.000 0.860 13 G HN 1.308 nan 8.290 nan 0.000 0.610 14 G N -0.323 108.514 108.800 0.062 0.000 2.642 14 G HA2 0.107 4.067 3.960 0.000 0.000 0.231 14 G HA3 0.107 4.067 3.960 0.000 0.000 0.231 14 G C -0.220 174.700 174.900 0.032 0.000 1.338 14 G CA 0.306 45.429 45.100 0.039 0.000 0.883 14 G HN 1.096 nan 8.290 nan 0.000 0.570 15 E N -0.005 120.208 120.200 0.023 0.000 2.214 15 E HA 0.536 4.886 4.350 0.000 0.000 0.274 15 E C 0.934 177.554 176.600 0.033 0.000 0.977 15 E CA -0.244 56.164 56.400 0.012 0.000 0.827 15 E CB 1.330 31.030 29.700 0.001 0.000 1.130 15 E HN 0.893 nan 8.360 nan 0.000 0.394 16 G N 2.213 111.032 108.800 0.030 0.000 2.684 16 G HA2 0.247 4.207 3.960 0.000 0.000 0.255 16 G HA3 0.247 4.207 3.960 0.000 0.000 0.255 16 G C -2.023 172.900 174.900 0.039 0.000 1.219 16 G CA -0.699 44.439 45.100 0.064 0.000 0.901 16 G HN 0.363 nan 8.290 nan 0.000 0.548 17 P HA 0.361 nan 4.420 nan 0.000 0.278 17 P C 0.049 177.391 177.300 0.070 0.000 1.266 17 P CA -0.492 62.646 63.100 0.063 0.000 0.807 17 P CB 1.192 32.911 31.700 0.030 0.000 1.094 18 I N -1.679 118.942 120.570 0.085 0.000 2.713 18 I HA 0.535 4.705 4.170 0.000 0.000 0.300 18 I C 0.024 176.148 176.117 0.012 0.000 1.009 18 I CA -1.011 60.330 61.300 0.069 0.000 1.305 18 I CB 0.996 39.058 38.000 0.104 0.000 1.430 18 I HN 0.208 nan 8.210 nan 0.000 0.546 19 I N 5.487 126.060 120.570 0.005 0.000 2.382 19 I HA 0.482 4.652 4.170 0.000 0.000 0.285 19 I C -1.294 174.821 176.117 -0.003 0.000 1.007 19 I CA -0.497 60.798 61.300 -0.009 0.000 1.142 19 I CB 0.817 38.809 38.000 -0.013 0.000 1.289 19 I HN 0.456 nan 8.210 nan 0.000 0.453 20 I N 7.092 127.658 120.570 -0.007 0.000 2.466 20 I HA 0.382 4.552 4.170 0.000 0.000 0.289 20 I C 1.051 177.188 176.117 0.034 0.000 1.026 20 I CA -0.596 60.706 61.300 0.003 0.000 1.078 20 I CB 1.003 38.994 38.000 -0.014 0.000 1.249 20 I HN 0.854 nan 8.210 nan 0.000 0.429 21 G N 4.531 113.355 108.800 0.041 0.000 2.341 21 G HA2 -0.113 3.847 3.960 0.000 0.000 0.292 21 G HA3 -0.113 3.847 3.960 0.000 0.000 0.292 21 G C 1.085 176.076 174.900 0.153 0.000 1.021 21 G CA 0.990 46.136 45.100 0.075 0.000 0.905 21 G HN 1.716 nan 8.290 nan 0.000 0.508 22 G N -3.320 105.531 108.800 0.085 0.000 2.205 22 G HA2 -0.087 3.873 3.960 0.000 0.000 0.261 22 G HA3 -0.087 3.873 3.960 0.000 0.000 0.261 22 G C 0.460 175.440 174.900 0.133 0.000 0.980 22 G CA 0.606 45.727 45.100 0.034 0.000 0.632 22 G HN 1.648 nan 8.290 nan 0.000 0.533 23 V N 1.380 121.410 119.914 0.193 0.000 2.439 23 V HA 0.495 4.615 4.120 0.000 0.000 0.282 23 V C 0.935 177.037 176.094 0.013 0.000 1.039 23 V CA -0.731 61.670 62.300 0.169 0.000 0.913 23 V CB 1.517 33.414 31.823 0.124 0.000 0.983 23 V HN 0.346 nan 8.190 nan 0.000 0.460 24 R N 4.646 125.149 120.500 0.005 0.000 2.248 24 R HA 0.492 4.832 4.340 0.000 0.000 0.328 24 R C -0.821 175.399 176.300 -0.132 0.000 1.067 24 R CA -0.052 56.025 56.100 -0.039 0.000 0.924 24 R CB 0.458 30.757 30.300 -0.001 0.000 1.013 24 R HN 0.595 nan 8.270 nan 0.000 0.454 25 I N 5.860 126.335 120.570 -0.159 0.000 2.359 25 I HA 0.255 4.425 4.170 0.000 0.000 0.284 25 I C -2.113 173.983 176.117 -0.034 0.000 1.018 25 I CA -2.660 58.498 61.300 -0.236 0.000 1.173 25 I CB 1.766 39.570 38.000 -0.327 0.000 1.326 25 I HN 0.260 nan 8.210 nan 0.000 0.462 26 P HA -0.046 nan 4.420 nan 0.000 0.260 26 P C -1.304 176.100 177.300 0.174 0.000 1.172 26 P CA 0.655 63.803 63.100 0.080 0.000 0.760 26 P CB 0.129 31.874 31.700 0.075 0.000 0.773 27 Y N 1.181 121.464 120.300 -0.028 0.000 2.624 27 Y HA 0.131 4.681 4.550 0.000 0.000 0.334 27 Y C 1.300 177.157 175.900 -0.072 0.000 1.155 27 Y CA -0.833 57.233 58.100 -0.057 0.000 1.046 27 Y CB 1.360 39.779 38.460 -0.068 0.000 1.316 27 Y HN 0.403 nan 8.280 nan 0.000 0.457 28 E N 1.644 121.393 120.200 -0.752 0.000 2.097 28 E HA -0.172 4.178 4.350 0.000 0.000 0.196 28 E C -0.371 176.011 176.600 -0.363 0.000 1.000 28 E CA 1.437 57.494 56.400 -0.570 0.000 0.804 28 E CB 0.107 29.375 29.700 -0.719 0.000 0.740 28 E HN 0.350 nan 8.360 nan 0.000 0.454 29 K N -0.323 119.856 120.400 -0.368 0.000 2.295 29 K HA 0.476 4.796 4.320 0.000 0.000 0.239 29 K C -0.014 176.700 176.600 0.190 0.000 0.991 29 K CA -0.494 55.769 56.287 -0.040 0.000 0.845 29 K CB 2.043 34.529 32.500 -0.024 0.000 1.197 29 K HN 0.046 nan 8.250 nan 0.000 0.441 30 G N 0.359 109.270 108.800 0.186 0.000 2.568 30 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 30 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 30 G C -1.025 174.040 174.900 0.276 0.000 1.347 30 G CA -0.794 44.427 45.100 0.202 0.000 1.039 30 G HN 0.331 nan 8.290 nan 0.000 0.523 31 L N 0.395 121.707 121.223 0.148 0.000 2.313 31 L HA 0.367 4.707 4.340 0.000 0.000 0.283 31 L C -0.198 176.651 176.870 -0.035 0.000 1.013 31 L CA -0.598 54.281 54.840 0.066 0.000 0.816 31 L CB 1.764 43.822 42.059 -0.002 0.000 1.236 31 L HN 0.245 nan 8.230 nan 0.000 0.419 32 L N 4.165 125.372 121.223 -0.027 0.000 2.477 32 L HA 0.489 4.829 4.340 0.000 0.000 0.272 32 L C 0.297 177.041 176.870 -0.211 0.000 1.157 32 L CA 0.141 54.944 54.840 -0.062 0.000 0.889 32 L CB 0.272 42.330 42.059 -0.001 0.000 1.158 32 L HN 0.760 nan 8.230 nan 0.000 0.473 33 A N 1.297 123.990 122.820 -0.212 0.000 2.594 33 A HA 0.296 4.616 4.320 0.000 0.000 0.296 33 A C -0.058 177.480 177.584 -0.077 0.000 1.056 33 A CA -0.629 51.231 52.037 -0.295 0.000 0.693 33 A CB 0.736 19.316 19.000 -0.699 0.000 1.278 33 A HN 0.768 nan 8.150 nan 0.000 0.408 34 H N 1.452 120.485 119.070 -0.061 0.000 2.353 34 H HA -0.004 4.552 4.556 0.000 0.000 0.300 34 H C 1.584 176.922 175.328 0.017 0.000 1.090 34 H CA 2.758 58.810 56.048 0.006 0.000 1.327 34 H CB 0.234 30.031 29.762 0.058 0.000 1.383 34 H HN 0.844 nan 8.280 nan 0.000 0.508 35 S N -0.170 115.558 115.700 0.048 0.000 2.607 35 S HA -0.027 4.443 4.470 0.000 0.000 0.272 35 S C 1.334 175.899 174.600 -0.059 0.000 1.166 35 S CA -0.152 58.055 58.200 0.011 0.000 1.021 35 S CB 0.497 63.768 63.200 0.117 0.000 1.113 35 S HN 0.538 nan 8.310 nan 0.000 0.531 36 D N -1.051 119.328 120.400 -0.036 0.000 2.350 36 D HA 0.116 4.756 4.640 0.000 0.000 0.216 36 D C 1.346 177.606 176.300 -0.066 0.000 0.968 36 D CA 0.938 54.907 54.000 -0.051 0.000 0.894 36 D CB -1.109 39.668 40.800 -0.038 0.000 0.909 36 D HN 1.298 nan 8.370 nan 0.000 0.520 37 G N 0.395 109.146 108.800 -0.082 0.000 2.137 37 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 37 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 37 G C -0.233 174.683 174.900 0.027 0.000 1.002 37 G CA 0.088 45.091 45.100 -0.162 0.000 0.702 37 G HN 0.505 nan 8.290 nan 0.000 0.515 38 D N 1.118 121.553 120.400 0.058 0.000 2.416 38 D HA 0.302 4.942 4.640 0.000 0.000 0.240 38 D C 2.137 178.497 176.300 0.100 0.000 1.250 38 D CA 0.449 54.487 54.000 0.062 0.000 0.967 38 D CB 0.627 41.450 40.800 0.038 0.000 1.059 38 D HN 0.561 nan 8.370 nan 0.000 0.512 39 V N 2.958 122.914 119.914 0.070 0.000 2.332 39 V HA -0.240 3.880 4.120 0.000 0.000 0.248 39 V C 2.142 178.229 176.094 -0.013 0.000 1.055 39 V CA 1.797 64.089 62.300 -0.014 0.000 1.038 39 V CB -1.025 30.733 31.823 -0.108 0.000 0.651 39 V HN 0.427 nan 8.190 nan 0.000 0.450 40 A N 0.726 123.541 122.820 -0.009 0.000 1.873 40 A HA 0.022 4.342 4.320 0.000 0.000 0.215 40 A C 2.278 179.865 177.584 0.005 0.000 1.186 40 A CA 2.071 54.099 52.037 -0.016 0.000 0.616 40 A CB -0.665 18.328 19.000 -0.012 0.000 0.823 40 A HN 0.570 nan 8.150 nan 0.000 0.442 41 L N -1.745 119.493 121.223 0.025 0.000 2.217 41 L HA -0.131 4.209 4.340 0.000 0.000 0.211 41 L C 2.532 179.420 176.870 0.030 0.000 1.107 41 L CA 1.537 56.386 54.840 0.014 0.000 0.783 41 L CB -0.649 41.412 42.059 0.003 0.000 0.919 41 L HN 0.641 nan 8.230 nan 0.000 0.442 42 H N 0.075 119.132 119.070 -0.022 0.000 2.326 42 H HA -0.125 4.431 4.556 0.000 0.000 0.301 42 H C 2.251 177.562 175.328 -0.029 0.000 1.081 42 H CA 1.645 57.686 56.048 -0.011 0.000 1.334 42 H CB 0.257 30.023 29.762 0.007 0.000 1.385 42 H HN 0.283 nan 8.280 nan 0.000 0.504 43 A N 0.604 123.497 122.820 0.121 0.000 1.877 43 A HA -0.136 4.184 4.320 0.000 0.000 0.216 43 A C 2.337 179.907 177.584 -0.024 0.000 1.186 43 A CA 1.498 53.548 52.037 0.022 0.000 0.620 43 A CB -0.961 18.003 19.000 -0.061 0.000 0.822 43 A HN 0.479 nan 8.150 nan 0.000 0.443 44 L N 0.009 121.214 121.223 -0.031 0.000 1.990 44 L HA -0.176 4.164 4.340 0.000 0.000 0.213 44 L C 2.468 179.312 176.870 -0.044 0.000 1.072 44 L CA 2.978 57.789 54.840 -0.048 0.000 0.755 44 L CB -1.209 40.818 42.059 -0.053 0.000 0.889 44 L HN 0.401 nan 8.230 nan 0.000 0.432 45 T N -0.538 113.992 114.554 -0.040 0.000 2.652 45 T HA -0.205 4.146 4.350 0.000 0.000 0.267 45 T C 1.574 176.261 174.700 -0.022 0.000 1.039 45 T CA 1.553 63.636 62.100 -0.029 0.000 1.153 45 T CB -0.471 68.365 68.868 -0.053 0.000 0.863 45 T HN 0.406 nan 8.240 nan 0.000 0.428 46 D N 1.103 121.480 120.400 -0.038 0.000 2.106 46 D HA -0.104 4.536 4.640 0.000 0.000 0.191 46 D C 2.367 178.665 176.300 -0.003 0.000 0.997 46 D CA 1.525 55.518 54.000 -0.012 0.000 0.834 46 D CB -0.574 40.242 40.800 0.026 0.000 0.956 46 D HN 0.389 nan 8.370 nan 0.000 0.448 47 A N 0.373 123.184 122.820 -0.014 0.000 1.908 47 A HA -0.165 4.155 4.320 0.000 0.000 0.218 47 A C 2.499 180.078 177.584 -0.009 0.000 1.181 47 A CA 1.168 53.199 52.037 -0.010 0.000 0.627 47 A CB -0.793 18.186 19.000 -0.035 0.000 0.818 47 A HN 0.268 nan 8.150 nan 0.000 0.445 48 L N -0.941 120.276 121.223 -0.009 0.000 2.056 48 L HA -0.146 4.194 4.340 0.000 0.000 0.207 48 L C 2.617 179.486 176.870 -0.003 0.000 1.078 48 L CA 0.971 55.818 54.840 0.012 0.000 0.749 48 L CB -0.501 41.590 42.059 0.053 0.000 0.901 48 L HN 0.376 nan 8.230 nan 0.000 0.433 49 L N -0.537 120.686 121.223 -0.001 0.000 2.017 49 L HA -0.158 4.182 4.340 0.000 0.000 0.208 49 L C 2.700 179.534 176.870 -0.060 0.000 1.073 49 L CA 1.499 56.323 54.840 -0.026 0.000 0.745 49 L CB -1.253 40.795 42.059 -0.019 0.000 0.894 49 L HN 0.327 nan 8.230 nan 0.000 0.432 50 G N -0.252 108.526 108.800 -0.035 0.000 2.553 50 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 50 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 50 G C 1.724 176.585 174.900 -0.065 0.000 1.195 50 G CA 1.066 46.148 45.100 -0.030 0.000 0.779 50 G HN 0.500 nan 8.290 nan 0.000 0.577 51 A N 0.813 123.587 122.820 -0.076 0.000 1.978 51 A HA 0.248 4.568 4.320 0.000 0.000 0.220 51 A C 2.575 179.962 177.584 -0.329 0.000 1.170 51 A CA 2.254 54.219 52.037 -0.120 0.000 0.636 51 A CB -0.541 18.414 19.000 -0.074 0.000 0.810 51 A HN 1.032 nan 8.150 nan 0.000 0.448 52 A N -1.831 120.719 122.820 -0.450 0.000 2.278 52 A HA 0.513 4.833 4.320 0.000 0.000 0.212 52 A C 1.316 178.683 177.584 -0.361 0.000 1.213 52 A CA 1.029 52.531 52.037 -0.891 0.000 0.840 52 A CB -1.041 17.586 19.000 -0.623 0.000 0.866 52 A HN 2.057 nan 8.150 nan 0.000 0.489 53 A N -1.436 121.287 122.820 -0.163 0.000 2.791 53 A HA -0.148 4.172 4.320 0.000 0.000 0.292 53 A C 0.493 178.063 177.584 -0.023 0.000 1.487 53 A CA 1.185 53.201 52.037 -0.035 0.000 0.760 53 A CB -2.250 16.778 19.000 0.047 0.000 1.031 53 A HN 0.714 nan 8.150 nan 0.000 0.503 54 L N -1.279 119.915 121.223 -0.049 0.000 3.110 54 L HA 0.487 4.828 4.340 0.000 0.000 0.266 54 L C 1.714 178.553 176.870 -0.052 0.000 1.257 54 L CA 0.433 55.246 54.840 -0.044 0.000 1.038 54 L CB -0.005 42.024 42.059 -0.049 0.000 1.395 54 L HN 1.416 nan 8.230 nan 0.000 0.566 55 G N 1.414 110.190 108.800 -0.039 0.000 2.950 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.299 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.299 55 G C -0.242 174.638 174.900 -0.034 0.000 1.310 55 G CA 0.344 45.422 45.100 -0.036 0.000 0.994 55 G HN 0.494 nan 8.290 nan 0.000 0.575 56 D N -1.781 118.588 120.400 -0.052 0.000 2.769 56 D HA 0.286 4.926 4.640 0.000 0.000 0.309 56 D C 1.143 177.392 176.300 -0.085 0.000 1.315 56 D CA -0.164 53.809 54.000 -0.044 0.000 0.780 56 D CB 0.346 41.143 40.800 -0.005 0.000 1.312 56 D HN 0.443 nan 8.370 nan 0.000 0.437 57 I N 0.733 121.261 120.570 -0.071 0.000 2.099 57 I HA -0.178 3.992 4.170 0.000 0.000 0.239 57 I C 2.416 178.471 176.117 -0.104 0.000 1.066 57 I CA 2.413 63.661 61.300 -0.087 0.000 1.324 57 I CB -0.834 37.054 38.000 -0.187 0.000 1.037 57 I HN 0.743 nan 8.210 nan 0.000 0.401 58 G N 0.011 108.792 108.800 -0.032 0.000 2.527 58 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 58 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 58 G C 1.772 176.631 174.900 -0.069 0.000 1.117 58 G CA 0.442 45.533 45.100 -0.014 0.000 0.759 58 G HN 0.372 nan 8.290 nan 0.000 0.556 59 K N -1.045 119.286 120.400 -0.115 0.000 2.166 59 K HA 0.194 4.514 4.320 0.000 0.000 0.201 59 K C 2.113 178.567 176.600 -0.242 0.000 1.052 59 K CA 0.193 56.399 56.287 -0.136 0.000 0.969 59 K CB 0.012 32.444 32.500 -0.113 0.000 0.761 59 K HN 0.224 nan 8.250 nan 0.000 0.459 60 L N -0.542 120.415 121.223 -0.444 0.000 2.253 60 L HA 0.080 4.420 4.340 0.000 0.000 0.205 60 L C 0.033 176.244 176.870 -1.099 0.000 1.078 60 L CA 1.035 55.366 54.840 -0.849 0.000 0.805 60 L CB 0.343 41.639 42.059 -1.271 0.000 0.963 60 L HN -0.020 nan 8.230 nan 0.000 0.459 61 F N -0.628 119.090 119.950 -0.386 0.000 2.660 61 F HA 0.417 4.944 4.527 -0.000 0.000 0.352 61 F C -2.368 173.100 175.800 -0.553 0.000 1.257 61 F CA -2.807 54.625 58.000 -0.946 0.000 1.200 61 F CB -0.241 38.007 39.000 -1.254 0.000 1.473 61 F HN -0.227 nan 8.300 nan 0.000 0.561 62 P HA 0.055 nan 4.420 nan 0.000 0.268 62 P C 0.290 177.664 177.300 0.123 0.000 1.204 62 P CA 0.158 63.286 63.100 0.046 0.000 0.768 62 P CB 0.925 32.677 31.700 0.087 0.000 0.842 63 D N 0.698 121.129 120.400 0.052 0.000 2.324 63 D HA -0.028 4.612 4.640 0.000 0.000 0.235 63 D C 1.270 177.318 176.300 -0.420 0.000 1.095 63 D CA 0.876 54.863 54.000 -0.022 0.000 0.871 63 D CB -0.249 40.585 40.800 0.057 0.000 0.906 63 D HN 0.303 nan 8.370 nan 0.000 0.522 64 T N -0.818 113.615 114.554 -0.202 0.000 2.971 64 T HA -0.003 4.347 4.350 0.000 0.000 0.252 64 T C 0.102 174.755 174.700 -0.079 0.000 1.022 64 T CA -0.287 61.688 62.100 -0.208 0.000 0.980 64 T CB 0.266 69.091 68.868 -0.073 0.000 1.044 64 T HN -0.158 nan 8.240 nan 0.000 0.501 65 D N 2.877 123.323 120.400 0.078 0.000 2.390 65 D HA 0.201 4.841 4.640 0.000 0.000 0.249 65 D C -1.534 174.899 176.300 0.223 0.000 1.144 65 D CA -1.980 52.111 54.000 0.153 0.000 0.880 65 D CB 1.605 42.545 40.800 0.233 0.000 1.182 65 D HN 0.126 nan 8.370 nan 0.000 0.451 66 P HA -0.215 nan 4.420 nan 0.000 0.216 66 P C 1.114 178.420 177.300 0.010 0.000 1.150 66 P CA 1.548 64.718 63.100 0.117 0.000 0.843 66 P CB 0.186 31.911 31.700 0.041 0.000 0.787 67 A N -1.253 121.483 122.820 -0.141 0.000 1.971 67 A HA -0.212 4.108 4.320 0.000 0.000 0.222 67 A C 1.406 178.646 177.584 -0.575 0.000 1.182 67 A CA 1.857 53.617 52.037 -0.460 0.000 0.649 67 A CB -1.683 16.851 19.000 -0.776 0.000 0.818 67 A HN 0.227 nan 8.150 nan 0.000 0.458 68 F N -1.028 119.014 119.950 0.153 0.000 2.647 68 F HA 0.324 4.851 4.527 0.000 0.000 0.300 68 F C 0.541 176.339 175.800 -0.003 0.000 1.106 68 F CA -0.681 57.389 58.000 0.118 0.000 1.313 68 F CB 0.057 39.171 39.000 0.191 0.000 1.007 68 F HN -0.072 nan 8.300 nan 0.000 0.536 69 K N 1.189 121.560 120.400 -0.048 0.000 2.419 69 K HA 0.366 4.686 4.320 0.000 0.000 0.282 69 K C 1.206 177.670 176.600 -0.226 0.000 1.056 69 K CA 0.941 56.955 56.287 -0.456 0.000 1.035 69 K CB -0.159 32.159 32.500 -0.303 0.000 0.921 69 K HN 0.416 nan 8.250 nan 0.000 0.472 70 G N 2.526 111.187 108.800 -0.231 0.000 2.155 70 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 70 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 70 G C 0.302 175.168 174.900 -0.057 0.000 0.983 70 G CA 0.128 45.158 45.100 -0.117 0.000 0.676 70 G HN 1.000 nan 8.290 nan 0.000 0.528 71 A N 0.040 122.853 122.820 -0.011 0.000 2.587 71 A HA 0.386 4.706 4.320 0.000 0.000 0.235 71 A C 0.645 178.216 177.584 -0.021 0.000 1.044 71 A CA 0.899 52.949 52.037 0.021 0.000 0.754 71 A CB 0.254 19.325 19.000 0.120 0.000 0.968 71 A HN 0.592 nan 8.150 nan 0.000 0.509 72 D N 2.205 122.580 120.400 -0.042 0.000 2.358 72 D HA 0.192 4.832 4.640 0.000 0.000 0.258 72 D C 1.068 177.317 176.300 -0.085 0.000 1.223 72 D CA 0.438 54.400 54.000 -0.065 0.000 0.886 72 D CB 0.738 41.493 40.800 -0.074 0.000 1.120 72 D HN 0.330 nan 8.370 nan 0.000 0.482 73 S N 3.539 119.195 115.700 -0.073 0.000 2.447 73 S HA -0.093 4.377 4.470 0.000 0.000 0.233 73 S C 1.793 176.335 174.600 -0.097 0.000 1.006 73 S CA 0.608 58.761 58.200 -0.079 0.000 0.957 73 S CB 0.113 63.298 63.200 -0.025 0.000 0.773 73 S HN 0.518 nan 8.310 nan 0.000 0.507 74 R N 1.026 121.464 120.500 -0.102 0.000 2.090 74 R HA -0.011 4.329 4.340 0.000 0.000 0.228 74 R C 2.221 178.467 176.300 -0.090 0.000 1.110 74 R CA 1.117 57.154 56.100 -0.104 0.000 0.973 74 R CB -0.161 30.046 30.300 -0.155 0.000 0.869 74 R HN 0.509 nan 8.270 nan 0.000 0.440 75 E N 0.761 120.900 120.200 -0.101 0.000 2.051 75 E HA -0.178 4.172 4.350 0.000 0.000 0.192 75 E C 2.094 178.610 176.600 -0.140 0.000 0.991 75 E CA 1.018 57.363 56.400 -0.092 0.000 0.799 75 E CB -0.129 29.521 29.700 -0.083 0.000 0.748 75 E HN 0.252 nan 8.360 nan 0.000 0.449 76 L N 0.646 121.722 121.223 -0.244 0.000 1.971 76 L HA -0.253 4.087 4.340 0.000 0.000 0.215 76 L C 2.685 179.441 176.870 -0.191 0.000 1.072 76 L CA 0.931 55.502 54.840 -0.447 0.000 0.758 76 L CB -0.605 41.155 42.059 -0.498 0.000 0.889 76 L HN 0.190 nan 8.230 nan 0.000 0.433 77 L N -0.130 121.035 121.223 -0.097 0.000 2.013 77 L HA -0.242 4.098 4.340 0.000 0.000 0.212 77 L C 2.749 179.666 176.870 0.079 0.000 1.073 77 L CA 1.800 56.637 54.840 -0.005 0.000 0.753 77 L CB -0.496 41.544 42.059 -0.031 0.000 0.890 77 L HN 0.089 nan 8.230 nan 0.000 0.432 78 R N -0.886 119.646 120.500 0.053 0.000 2.096 78 R HA -0.187 4.153 4.340 0.000 0.000 0.235 78 R C 2.213 178.601 176.300 0.146 0.000 1.127 78 R CA 1.332 57.504 56.100 0.120 0.000 0.968 78 R CB -0.232 30.108 30.300 0.065 0.000 0.861 78 R HN 0.440 nan 8.270 nan 0.000 0.440 79 E N 0.866 121.124 120.200 0.097 0.000 2.046 79 E HA -0.088 4.262 4.350 0.000 0.000 0.190 79 E C 1.773 178.489 176.600 0.195 0.000 0.982 79 E CA 1.575 58.057 56.400 0.136 0.000 0.800 79 E CB -0.198 29.586 29.700 0.140 0.000 0.756 79 E HN 0.253 nan 8.360 nan 0.000 0.449 80 A N 1.251 124.216 122.820 0.241 0.000 1.892 80 A HA -0.208 4.112 4.320 0.000 0.000 0.218 80 A C 2.331 180.057 177.584 0.237 0.000 1.188 80 A CA 1.626 53.808 52.037 0.242 0.000 0.631 80 A CB -1.518 17.625 19.000 0.238 0.000 0.822 80 A HN 0.703 nan 8.150 nan 0.000 0.447 81 W N 0.560 121.884 121.300 0.040 0.000 2.358 81 W HA -0.181 4.479 4.660 0.000 0.000 0.303 81 W C 2.368 178.910 176.519 0.039 0.000 1.208 81 W CA 1.485 58.847 57.345 0.029 0.000 1.274 81 W CB -0.179 29.292 29.460 0.018 0.000 1.138 81 W HN 0.331 nan 8.180 nan 0.000 0.515 82 R N 0.032 120.522 120.500 -0.018 0.000 2.083 82 R HA -0.178 4.162 4.340 0.000 0.000 0.237 82 R C 2.368 178.594 176.300 -0.123 0.000 1.137 82 R CA 1.829 57.856 56.100 -0.122 0.000 0.951 82 R CB -0.535 29.761 30.300 -0.007 0.000 0.851 82 R HN 0.202 nan 8.270 nan 0.000 0.434 83 R N 0.294 120.774 120.500 -0.033 0.000 2.096 83 R HA -0.100 4.240 4.340 0.000 0.000 0.235 83 R C 2.316 178.586 176.300 -0.050 0.000 1.127 83 R CA 1.343 57.431 56.100 -0.021 0.000 0.968 83 R CB -0.364 29.951 30.300 0.025 0.000 0.861 83 R HN 0.260 nan 8.270 nan 0.000 0.440 84 I N 0.841 121.362 120.570 -0.080 0.000 2.252 84 I HA -0.266 3.904 4.170 0.000 0.000 0.245 84 I C 2.454 178.463 176.117 -0.180 0.000 1.102 84 I CA 1.342 62.595 61.300 -0.078 0.000 1.385 84 I CB -0.250 37.731 38.000 -0.031 0.000 1.064 84 I HN 0.207 nan 8.210 nan 0.000 0.414 85 Q N 0.633 120.146 119.800 -0.478 0.000 2.084 85 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 85 Q C 2.474 178.346 176.000 -0.213 0.000 0.978 85 Q CA 1.717 57.247 55.803 -0.456 0.000 0.844 85 Q CB -0.326 28.036 28.738 -0.627 0.000 0.898 85 Q HN 0.574 nan 8.270 nan 0.000 0.426 86 A N 1.392 124.115 122.820 -0.162 0.000 2.032 86 A HA -0.212 4.108 4.320 0.000 0.000 0.221 86 A C 1.783 179.330 177.584 -0.062 0.000 1.165 86 A CA 1.389 53.371 52.037 -0.092 0.000 0.645 86 A CB -0.284 18.677 19.000 -0.064 0.000 0.807 86 A HN 0.172 nan 8.150 nan 0.000 0.453 87 K N -1.757 118.626 120.400 -0.029 0.000 2.525 87 K HA 0.153 4.473 4.320 0.000 0.000 0.192 87 K C 1.106 177.643 176.600 -0.106 0.000 1.029 87 K CA 0.520 56.811 56.287 0.007 0.000 1.029 87 K CB -0.109 32.496 32.500 0.176 0.000 0.814 87 K HN 0.697 nan 8.250 nan 0.000 0.503 88 G N 0.535 109.258 108.800 -0.129 0.000 2.176 88 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 88 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 88 G C -0.301 174.448 174.900 -0.252 0.000 0.986 88 G CA -0.322 44.657 45.100 -0.202 0.000 0.643 88 G HN 0.201 nan 8.290 nan 0.000 0.522 89 Y N 1.833 122.077 120.300 -0.093 0.000 2.304 89 Y HA 0.532 5.082 4.550 -0.000 0.000 0.327 89 Y C 1.279 177.137 175.900 -0.069 0.000 1.209 89 Y CA 0.638 58.706 58.100 -0.053 0.000 1.299 89 Y CB 1.377 39.824 38.460 -0.021 0.000 1.249 89 Y HN 0.307 nan 8.280 nan 0.000 0.519 90 T N 0.463 115.142 114.554 0.208 0.000 2.916 90 T HA 0.523 4.873 4.350 0.000 0.000 0.292 90 T C -1.053 173.858 174.700 0.351 0.000 1.055 90 T CA -1.059 61.176 62.100 0.225 0.000 1.009 90 T CB 1.499 70.442 68.868 0.125 0.000 1.118 90 T HN 0.428 nan 8.240 nan 0.000 0.497 91 L N 2.314 123.797 121.223 0.434 0.000 2.367 91 L HA 0.564 4.904 4.340 0.000 0.000 0.275 91 L C 1.177 178.127 176.870 0.132 0.000 1.129 91 L CA 0.676 55.679 54.840 0.271 0.000 0.839 91 L CB 0.442 42.558 42.059 0.095 0.000 1.133 91 L HN 1.004 nan 8.230 nan 0.000 0.453 92 G N 4.221 113.080 108.800 0.099 0.000 2.624 92 G HA2 0.042 4.002 3.960 0.000 0.000 0.216 92 G HA3 0.042 4.002 3.960 0.000 0.000 0.216 92 G C 0.087 175.002 174.900 0.024 0.000 1.274 92 G CA 0.622 45.758 45.100 0.060 0.000 0.856 92 G HN 0.798 nan 8.290 nan 0.000 0.555 93 N N -1.634 117.070 118.700 0.007 0.000 3.127 93 N HA 0.353 5.093 4.740 0.000 0.000 0.239 93 N C -1.390 174.101 175.510 -0.032 0.000 1.407 93 N CA -0.038 53.001 53.050 -0.018 0.000 0.891 93 N CB 1.924 40.411 38.487 -0.001 0.000 1.447 93 N HN 0.795 nan 8.380 nan 0.000 0.507 94 V N -2.386 117.499 119.914 -0.048 0.000 3.040 94 V HA 0.825 4.945 4.120 0.000 0.000 0.312 94 V C -1.417 174.656 176.094 -0.036 0.000 1.115 94 V CA -0.611 61.658 62.300 -0.051 0.000 0.998 94 V CB 1.826 33.596 31.823 -0.089 0.000 1.042 94 V HN 0.921 nan 8.190 nan 0.000 0.433 95 D N 1.027 121.410 120.400 -0.028 0.000 2.990 95 D HA 0.675 5.315 4.640 0.000 0.000 0.227 95 D C -1.514 174.771 176.300 -0.026 0.000 1.249 95 D CA -0.173 53.815 54.000 -0.020 0.000 0.891 95 D CB 2.334 43.130 40.800 -0.006 0.000 1.647 95 D HN 0.644 nan 8.370 nan 0.000 0.530 96 V N 2.617 122.515 119.914 -0.027 0.000 2.604 96 V HA 0.660 4.780 4.120 0.000 0.000 0.305 96 V C -0.189 175.889 176.094 -0.028 0.000 1.043 96 V CA -0.571 61.708 62.300 -0.034 0.000 0.888 96 V CB 2.164 33.965 31.823 -0.035 0.000 0.995 96 V HN 0.700 nan 8.190 nan 0.000 0.429 97 T N 5.614 120.148 114.554 -0.034 0.000 2.892 97 T HA 0.570 4.920 4.350 0.000 0.000 0.311 97 T C -0.352 174.320 174.700 -0.046 0.000 1.033 97 T CA -0.128 61.955 62.100 -0.028 0.000 0.991 97 T CB 0.638 69.499 68.868 -0.012 0.000 0.981 97 T HN 0.378 nan 8.240 nan 0.000 0.457 98 I N 3.893 124.437 120.570 -0.044 0.000 2.371 98 I HA 0.390 4.560 4.170 0.000 0.000 0.290 98 I C -0.138 175.942 176.117 -0.062 0.000 1.028 98 I CA -0.527 60.738 61.300 -0.058 0.000 1.345 98 I CB 0.910 38.885 38.000 -0.042 0.000 1.407 98 I HN 0.496 nan 8.210 nan 0.000 0.501 99 I N 6.743 127.261 120.570 -0.087 0.000 2.359 99 I HA 0.618 4.788 4.170 0.000 0.000 0.284 99 I C -0.086 175.970 176.117 -0.103 0.000 1.018 99 I CA -0.032 61.211 61.300 -0.094 0.000 1.173 99 I CB 1.124 39.055 38.000 -0.114 0.000 1.326 99 I HN 0.658 nan 8.210 nan 0.000 0.462 100 A N 4.469 127.247 122.820 -0.071 0.000 2.540 100 A HA 0.466 4.786 4.320 0.000 0.000 0.297 100 A C -0.043 177.532 177.584 -0.015 0.000 1.056 100 A CA -0.493 51.519 52.037 -0.041 0.000 0.700 100 A CB 1.905 20.888 19.000 -0.028 0.000 1.280 100 A HN 0.533 nan 8.150 nan 0.000 0.398 101 Q N 0.830 120.641 119.800 0.019 0.000 2.123 101 Q HA 0.431 4.771 4.340 0.000 0.000 0.199 101 Q C 0.485 176.505 176.000 0.033 0.000 0.966 101 Q CA 2.150 57.971 55.803 0.030 0.000 0.845 101 Q CB 0.160 28.933 28.738 0.058 0.000 0.907 101 Q HN 1.666 nan 8.270 nan 0.000 0.439 102 A N -0.481 122.357 122.820 0.030 0.000 2.608 102 A HA 0.619 4.939 4.320 0.000 0.000 0.292 102 A C -2.798 174.636 177.584 -0.251 0.000 1.066 102 A CA -1.222 50.794 52.037 -0.034 0.000 0.676 102 A CB 0.835 19.876 19.000 0.069 0.000 1.277 102 A HN 0.078 nan 8.150 nan 0.000 0.413 103 P HA 0.332 nan 4.420 nan 0.000 0.279 103 P C -0.973 176.309 177.300 -0.029 0.000 1.276 103 P CA -0.361 62.643 63.100 -0.159 0.000 0.801 103 P CB 0.474 32.081 31.700 -0.154 0.000 1.127 104 K N 0.812 121.237 120.400 0.041 0.000 2.416 104 K HA 0.137 4.457 4.320 0.000 0.000 0.283 104 K C 1.189 177.855 176.600 0.110 0.000 1.037 104 K CA -0.018 56.302 56.287 0.054 0.000 0.995 104 K CB 0.252 32.779 32.500 0.046 0.000 0.938 104 K HN 0.354 nan 8.250 nan 0.000 0.475 105 M N 2.370 122.018 119.600 0.080 0.000 2.516 105 M HA -0.033 4.447 4.480 0.000 0.000 0.259 105 M C 1.677 178.029 176.300 0.086 0.000 1.146 105 M CA 0.488 55.858 55.300 0.118 0.000 1.122 105 M CB -0.684 31.946 32.600 0.050 0.000 1.341 105 M HN 0.558 nan 8.290 nan 0.000 0.478 106 L N 2.404 123.638 121.223 0.019 0.000 1.990 106 L HA -0.099 4.241 4.340 0.000 0.000 0.213 106 L C -0.763 176.058 176.870 -0.082 0.000 1.072 106 L CA 2.518 57.343 54.840 -0.025 0.000 0.755 106 L CB -1.978 40.064 42.059 -0.029 0.000 0.889 106 L HN 0.089 nan 8.230 nan 0.000 0.432 107 P HA -0.148 nan 4.420 nan 0.000 0.220 107 P C 0.922 177.984 177.300 -0.396 0.000 1.144 107 P CA 1.569 64.470 63.100 -0.332 0.000 0.800 107 P CB -0.169 31.227 31.700 -0.507 0.000 0.772 108 H N -2.416 116.640 119.070 -0.024 0.000 2.654 108 H HA 0.240 4.796 4.556 0.000 0.000 0.264 108 H C 2.019 177.320 175.328 -0.045 0.000 0.954 108 H CA 0.151 56.182 56.048 -0.029 0.000 1.199 108 H CB -0.043 29.715 29.762 -0.006 0.000 1.446 108 H HN 0.173 nan 8.280 nan 0.000 0.516 109 I N 1.528 122.124 120.570 0.045 0.000 2.208 109 I HA -0.169 4.001 4.170 0.000 0.000 0.245 109 I C -0.567 175.532 176.117 -0.030 0.000 1.097 109 I CA 1.126 62.433 61.300 0.011 0.000 1.363 109 I CB -1.115 36.884 38.000 -0.001 0.000 1.051 109 I HN 0.149 nan 8.210 nan 0.000 0.413 110 P HA -0.204 nan 4.420 nan 0.000 0.216 110 P C 1.490 178.714 177.300 -0.128 0.000 1.150 110 P CA 1.236 64.290 63.100 -0.077 0.000 0.837 110 P CB 0.026 31.680 31.700 -0.077 0.000 0.786 111 Q N -0.510 119.193 119.800 -0.162 0.000 2.079 111 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 111 Q C 2.058 177.816 176.000 -0.402 0.000 0.974 111 Q CA 1.747 57.341 55.803 -0.348 0.000 0.840 111 Q CB -0.915 27.635 28.738 -0.313 0.000 0.898 111 Q HN 0.154 nan 8.270 nan 0.000 0.430 112 M N -0.508 119.017 119.600 -0.126 0.000 2.080 112 M HA -0.207 4.273 4.480 0.000 0.000 0.260 112 M C 2.211 178.512 176.300 0.001 0.000 1.068 112 M CA 1.853 57.162 55.300 0.015 0.000 1.109 112 M CB -0.297 32.332 32.600 0.047 0.000 1.342 112 M HN 0.143 nan 8.290 nan 0.000 0.405 113 R N -0.168 120.306 120.500 -0.044 0.000 2.081 113 R HA -0.101 4.239 4.340 0.000 0.000 0.235 113 R C 2.226 178.503 176.300 -0.038 0.000 1.131 113 R CA 1.370 57.449 56.100 -0.034 0.000 0.960 113 R CB -0.752 29.524 30.300 -0.040 0.000 0.856 113 R HN 0.235 nan 8.270 nan 0.000 0.436 114 V N 0.937 120.791 119.914 -0.100 0.000 2.231 114 V HA -0.288 3.832 4.120 0.000 0.000 0.248 114 V C 2.144 178.251 176.094 0.022 0.000 1.054 114 V CA 1.906 64.149 62.300 -0.096 0.000 1.015 114 V CB -0.600 31.091 31.823 -0.219 0.000 0.638 114 V HN 0.131 nan 8.190 nan 0.000 0.444 115 F N -0.168 119.776 119.950 -0.010 0.000 2.091 115 F HA -0.176 4.351 4.527 0.000 0.000 0.299 115 F C 2.233 178.013 175.800 -0.033 0.000 1.103 115 F CA 1.336 59.327 58.000 -0.015 0.000 1.228 115 F CB -1.058 37.934 39.000 -0.013 0.000 0.984 115 F HN 0.087 nan 8.300 nan 0.000 0.477 116 I N -0.344 120.319 120.570 0.154 0.000 2.179 116 I HA -0.291 3.879 4.170 0.000 0.000 0.242 116 I C 2.610 178.709 176.117 -0.030 0.000 1.088 116 I CA 1.250 62.565 61.300 0.025 0.000 1.357 116 I CB -0.813 37.179 38.000 -0.014 0.000 1.051 116 I HN 0.070 nan 8.210 nan 0.000 0.409 117 A N 0.408 123.222 122.820 -0.010 0.000 1.908 117 A HA -0.259 4.061 4.320 0.000 0.000 0.218 117 A C 2.221 179.807 177.584 0.004 0.000 1.181 117 A CA 1.968 53.993 52.037 -0.020 0.000 0.627 117 A CB -0.630 18.373 19.000 0.005 0.000 0.818 117 A HN 0.474 nan 8.150 nan 0.000 0.445 118 E N -0.467 119.763 120.200 0.049 0.000 2.107 118 E HA -0.150 4.200 4.350 0.000 0.000 0.191 118 E C 1.395 178.029 176.600 0.058 0.000 0.982 118 E CA 1.003 57.445 56.400 0.070 0.000 0.809 118 E CB -0.147 29.620 29.700 0.112 0.000 0.756 118 E HN 0.522 nan 8.360 nan 0.000 0.459 119 D N 0.433 120.854 120.400 0.035 0.000 2.178 119 D HA -0.094 4.546 4.640 0.000 0.000 0.202 119 D C 1.730 178.023 176.300 -0.012 0.000 0.974 119 D CA 0.889 54.900 54.000 0.018 0.000 0.841 119 D CB 0.096 40.889 40.800 -0.011 0.000 0.953 119 D HN 0.176 nan 8.370 nan 0.000 0.478 120 L N -0.812 120.314 121.223 -0.162 0.000 2.554 120 L HA 0.224 4.564 4.340 0.000 0.000 0.225 120 L C 1.174 178.029 176.870 -0.024 0.000 1.104 120 L CA 0.220 54.776 54.840 -0.473 0.000 0.866 120 L CB 0.046 41.635 42.059 -0.784 0.000 1.047 120 L HN 0.046 nan 8.230 nan 0.000 0.468 121 G N 1.330 110.161 108.800 0.051 0.000 2.273 121 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 121 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 121 G C 0.191 175.122 174.900 0.052 0.000 1.047 121 G CA 0.301 45.464 45.100 0.105 0.000 0.869 121 G HN 0.485 nan 8.290 nan 0.000 0.502 122 C N -1.704 117.583 119.300 -0.020 0.000 2.668 122 C HA 0.907 5.367 4.460 0.000 0.000 0.355 122 C C 0.766 175.738 174.990 -0.029 0.000 1.277 122 C CA -1.944 57.018 59.018 -0.094 0.000 1.787 122 C CB 1.073 28.745 27.740 -0.113 0.000 2.233 122 C HN 0.478 nan 8.230 nan 0.000 0.495 123 H N 0.531 119.609 119.070 0.014 0.000 2.771 123 H HA 0.143 4.699 4.556 0.000 0.000 0.364 123 H C 0.857 176.179 175.328 -0.009 0.000 1.133 123 H CA -0.151 55.901 56.048 0.006 0.000 1.423 123 H CB 0.350 30.118 29.762 0.010 0.000 1.425 123 H HN 0.802 nan 8.280 nan 0.000 0.606 124 M N 0.966 120.639 119.600 0.120 0.000 2.202 124 M HA -0.158 4.322 4.480 0.000 0.000 0.262 124 M C 1.423 177.746 176.300 0.038 0.000 1.063 124 M CA 1.401 56.729 55.300 0.046 0.000 1.097 124 M CB -0.352 32.260 32.600 0.021 0.000 1.382 124 M HN 0.580 nan 8.290 nan 0.000 0.413 125 D N -0.021 120.418 120.400 0.065 0.000 2.315 125 D HA -0.158 4.482 4.640 0.000 0.000 0.211 125 D C 0.763 177.088 176.300 0.042 0.000 0.977 125 D CA 1.059 55.090 54.000 0.052 0.000 0.894 125 D CB -0.104 40.740 40.800 0.074 0.000 0.910 125 D HN 0.407 nan 8.370 nan 0.000 0.490 126 D N -0.935 119.486 120.400 0.036 0.000 2.349 126 D HA 0.084 4.724 4.640 0.000 0.000 0.214 126 D C -0.475 175.809 176.300 -0.028 0.000 1.063 126 D CA 0.111 54.111 54.000 0.001 0.000 0.847 126 D CB 0.942 41.728 40.800 -0.022 0.000 0.933 126 D HN 0.000 nan 8.370 nan 0.000 0.513 127 V N 1.118 121.018 119.914 -0.022 0.000 2.525 127 V HA 0.346 4.466 4.120 0.000 0.000 0.299 127 V C -0.536 175.543 176.094 -0.024 0.000 1.034 127 V CA -0.953 61.324 62.300 -0.037 0.000 0.863 127 V CB 2.103 33.898 31.823 -0.046 0.000 0.999 127 V HN -0.118 nan 8.190 nan 0.000 0.423 128 N N 2.819 121.503 118.700 -0.025 0.000 2.258 128 N HA 0.809 5.549 4.740 0.000 0.000 0.299 128 N C -1.525 173.973 175.510 -0.021 0.000 1.047 128 N CA -0.334 52.704 53.050 -0.019 0.000 0.814 128 N CB 2.231 40.711 38.487 -0.013 0.000 1.413 128 N HN 0.409 nan 8.380 nan 0.000 0.478 129 V N 2.585 122.488 119.914 -0.017 0.000 2.686 129 V HA 0.546 4.666 4.120 0.000 0.000 0.306 129 V C -0.708 175.378 176.094 -0.013 0.000 1.065 129 V CA -0.799 61.492 62.300 -0.016 0.000 0.894 129 V CB 1.684 33.499 31.823 -0.012 0.000 1.004 129 V HN 0.801 nan 8.190 nan 0.000 0.424 130 K N 3.153 123.545 120.400 -0.013 0.000 2.509 130 K HA 0.996 5.316 4.320 0.000 0.000 0.266 130 K C -1.201 175.391 176.600 -0.014 0.000 0.987 130 K CA -0.867 55.413 56.287 -0.012 0.000 0.868 130 K CB 2.913 35.407 32.500 -0.010 0.000 1.421 130 K HN 0.879 nan 8.250 nan 0.000 0.444 131 A N 0.655 123.467 122.820 -0.013 0.000 2.449 131 A HA 0.681 5.001 4.320 0.000 0.000 0.302 131 A C -1.280 176.294 177.584 -0.017 0.000 1.048 131 A CA -0.648 51.380 52.037 -0.016 0.000 0.708 131 A CB 2.234 21.227 19.000 -0.010 0.000 1.274 131 A HN 0.683 nan 8.150 nan 0.000 0.410 132 T N 0.333 114.873 114.554 -0.023 0.000 2.903 132 T HA 0.729 5.079 4.350 0.000 0.000 0.299 132 T C 0.080 174.762 174.700 -0.030 0.000 1.093 132 T CA 0.345 62.432 62.100 -0.023 0.000 1.002 132 T CB 1.394 70.249 68.868 -0.022 0.000 1.127 132 T HN 1.442 nan 8.240 nan 0.000 0.488 133 T N -0.434 114.105 114.554 -0.026 0.000 2.897 133 T HA 0.530 4.880 4.350 0.000 0.000 0.278 133 T C 0.843 175.519 174.700 -0.040 0.000 0.981 133 T CA -0.115 61.966 62.100 -0.030 0.000 0.973 133 T CB 1.060 69.918 68.868 -0.016 0.000 1.092 133 T HN 0.685 nan 8.240 nan 0.000 0.543 134 T N -1.530 112.993 114.554 -0.051 0.000 3.269 134 T HA 0.268 4.618 4.350 0.000 0.000 0.269 134 T C -0.032 174.647 174.700 -0.035 0.000 0.993 134 T CA -0.661 61.406 62.100 -0.055 0.000 0.909 134 T CB -0.652 68.159 68.868 -0.095 0.000 1.115 134 T HN 0.764 nan 8.240 nan 0.000 0.543 135 E N 2.285 122.472 120.200 -0.021 0.000 2.238 135 E HA -0.238 4.112 4.350 0.000 0.000 0.219 135 E C 0.110 176.706 176.600 -0.006 0.000 1.275 135 E CA 0.622 57.016 56.400 -0.010 0.000 0.714 135 E CB -1.313 28.382 29.700 -0.008 0.000 1.154 135 E HN 0.670 nan 8.360 nan 0.000 0.363 136 K N -3.205 117.193 120.400 -0.003 0.000 3.547 136 K HA -0.205 4.115 4.320 0.000 0.000 0.309 136 K C 0.519 177.121 176.600 0.003 0.000 1.324 136 K CA 1.177 57.468 56.287 0.007 0.000 0.988 136 K CB -1.829 30.679 32.500 0.013 0.000 1.261 136 K HN 0.397 nan 8.250 nan 0.000 0.444 137 L N 0.691 121.906 121.223 -0.014 0.000 2.343 137 L HA 0.577 4.917 4.340 0.000 0.000 0.275 137 L C 1.393 178.238 176.870 -0.041 0.000 1.056 137 L CA 0.468 55.299 54.840 -0.015 0.000 0.804 137 L CB 1.434 43.483 42.059 -0.016 0.000 1.203 137 L HN 0.403 nan 8.230 nan 0.000 0.440 138 G N 1.555 110.346 108.800 -0.014 0.000 2.752 138 G HA2 -0.349 3.611 3.960 0.000 0.000 0.234 138 G HA3 -0.349 3.611 3.960 0.000 0.000 0.234 138 G C 0.131 175.031 174.900 0.001 0.000 1.367 138 G CA 0.448 45.538 45.100 -0.016 0.000 0.879 138 G HN 0.867 nan 8.290 nan 0.000 0.563 139 F N -0.689 119.279 119.950 0.031 0.000 2.293 139 F HA 0.066 4.593 4.527 0.000 0.000 0.300 139 F C 2.639 178.461 175.800 0.037 0.000 1.086 139 F CA 2.019 60.039 58.000 0.033 0.000 1.375 139 F CB -1.010 38.003 39.000 0.020 0.000 1.045 139 F HN 0.711 nan 8.300 nan 0.000 0.516 140 T N -2.229 112.007 114.554 -0.531 0.000 2.896 140 T HA 0.117 4.467 4.350 0.000 0.000 0.263 140 T C 2.191 176.850 174.700 -0.069 0.000 1.050 140 T CA 0.791 62.722 62.100 -0.281 0.000 1.140 140 T CB -1.200 67.413 68.868 -0.424 0.000 0.877 140 T HN 0.382 nan 8.240 nan 0.000 0.457 141 G N 1.183 109.931 108.800 -0.087 0.000 2.448 141 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 141 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 141 G C 1.749 176.675 174.900 0.043 0.000 1.135 141 G CA -0.173 44.918 45.100 -0.016 0.000 0.784 141 G HN 0.469 nan 8.290 nan 0.000 0.543 142 R N -0.044 120.500 120.500 0.073 0.000 2.310 142 R HA 0.206 4.546 4.340 0.000 0.000 0.202 142 R C 1.578 177.971 176.300 0.156 0.000 0.933 142 R CA 0.407 56.570 56.100 0.105 0.000 1.054 142 R CB 0.155 30.523 30.300 0.114 0.000 0.985 142 R HN 0.329 nan 8.270 nan 0.000 0.489 143 G N 1.640 110.563 108.800 0.206 0.000 2.176 143 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 143 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 143 G C 0.411 175.622 174.900 0.518 0.000 1.024 143 G CA 0.486 45.788 45.100 0.338 0.000 0.755 143 G HN 0.458 nan 8.290 nan 0.000 0.507 144 E N -0.774 119.674 120.200 0.413 0.000 2.340 144 E HA 0.408 4.758 4.350 0.000 0.000 0.194 144 E C 1.497 178.245 176.600 0.247 0.000 0.996 144 E CA 0.613 57.239 56.400 0.376 0.000 0.869 144 E CB 0.489 30.349 29.700 0.267 0.000 0.835 144 E HN 0.814 nan 8.360 nan 0.000 0.493 145 G N 0.185 109.041 108.800 0.093 0.000 2.548 145 G HA2 0.558 4.518 3.960 0.000 0.000 0.301 145 G HA3 0.558 4.518 3.960 0.000 0.000 0.301 145 G C -1.709 173.001 174.900 -0.318 0.000 1.349 145 G CA -0.871 44.030 45.100 -0.332 0.000 0.792 145 G HN -0.015 nan 8.290 nan 0.000 0.481 146 I N 0.475 120.859 120.570 -0.311 0.000 2.533 146 I HA 0.644 4.814 4.170 0.000 0.000 0.290 146 I C 0.240 176.277 176.117 -0.133 0.000 1.056 146 I CA -0.908 60.266 61.300 -0.209 0.000 1.057 146 I CB 2.161 40.011 38.000 -0.250 0.000 1.240 146 I HN 0.772 nan 8.210 nan 0.000 0.423 147 A N 4.423 127.158 122.820 -0.142 0.000 2.322 147 A HA 0.849 5.169 4.320 0.000 0.000 0.327 147 A C -1.232 176.208 177.584 -0.240 0.000 1.134 147 A CA -0.514 51.389 52.037 -0.224 0.000 0.831 147 A CB 1.858 20.749 19.000 -0.182 0.000 1.288 147 A HN 0.817 nan 8.150 nan 0.000 0.472 148 C N 0.546 119.646 119.300 -0.334 0.000 2.811 148 C HA 0.692 5.152 4.460 0.000 0.000 0.352 148 C C -0.784 174.066 174.990 -0.233 0.000 1.098 148 C CA -0.314 58.571 59.018 -0.223 0.000 1.295 148 C CB 0.482 28.123 27.740 -0.165 0.000 1.758 148 C HN 0.997 nan 8.230 nan 0.000 0.488 149 E N 2.397 122.526 120.200 -0.119 0.000 2.207 149 E HA 0.817 5.167 4.350 0.000 0.000 0.270 149 E C -0.637 175.897 176.600 -0.110 0.000 0.927 149 E CA -0.330 56.017 56.400 -0.089 0.000 0.799 149 E CB 2.001 31.732 29.700 0.053 0.000 1.172 149 E HN 0.960 nan 8.360 nan 0.000 0.404 150 A N 1.690 124.395 122.820 -0.191 0.000 2.539 150 A HA 0.716 5.036 4.320 0.000 0.000 0.296 150 A C -1.226 176.277 177.584 -0.135 0.000 1.073 150 A CA -0.672 51.287 52.037 -0.129 0.000 0.700 150 A CB 1.364 20.303 19.000 -0.102 0.000 1.296 150 A HN 0.413 nan 8.150 nan 0.000 0.405 151 V N -2.232 117.658 119.914 -0.041 0.000 3.007 151 V HA 1.027 5.147 4.120 0.000 0.000 0.311 151 V C -0.180 175.913 176.094 -0.000 0.000 1.120 151 V CA -0.331 61.977 62.300 0.014 0.000 0.980 151 V CB 1.112 32.975 31.823 0.067 0.000 1.033 151 V HN 2.323 nan 8.190 nan 0.000 0.429 152 A N 2.845 125.672 122.820 0.012 0.000 2.572 152 A HA 0.928 5.248 4.320 0.000 0.000 0.295 152 A C -1.924 175.671 177.584 0.017 0.000 1.072 152 A CA -0.621 51.416 52.037 -0.001 0.000 0.691 152 A CB 1.970 20.958 19.000 -0.019 0.000 1.291 152 A HN 1.190 nan 8.150 nan 0.000 0.404 153 L N 1.322 122.557 121.223 0.021 0.000 2.381 153 L HA 0.679 5.019 4.340 0.000 0.000 0.274 153 L C -1.050 175.858 176.870 0.064 0.000 0.988 153 L CA -0.239 54.625 54.840 0.040 0.000 0.824 153 L CB 1.364 43.447 42.059 0.040 0.000 1.263 153 L HN 0.684 nan 8.230 nan 0.000 0.410 154 L N 4.983 126.258 121.223 0.087 0.000 2.346 154 L HA 0.578 4.918 4.340 0.000 0.000 0.274 154 L C -0.505 176.491 176.870 0.210 0.000 1.007 154 L CA -0.750 54.186 54.840 0.160 0.000 0.818 154 L CB 2.181 44.314 42.059 0.123 0.000 1.284 154 L HN 0.454 nan 8.230 nan 0.000 0.424 155 I N 2.980 123.685 120.570 0.226 0.000 2.342 155 I HA 0.175 4.345 4.170 0.000 0.000 0.291 155 I C 0.331 176.569 176.117 0.200 0.000 1.010 155 I CA -0.364 61.041 61.300 0.175 0.000 1.308 155 I CB 0.944 39.010 38.000 0.110 0.000 1.400 155 I HN 0.617 nan 8.210 nan 0.000 0.488 156 K N 0.000 120.471 120.400 0.119 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 156 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543