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 1i01_1_F DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGXXX XNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVX XXXXXXXXXX DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRA LSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.206 175.510 -0.506 0.000 1.280 2 N CA 0.000 52.844 53.050 -0.343 0.000 0.885 2 N CB 0.000 38.397 38.487 -0.150 0.000 1.341 3 F N 0.834 120.786 119.950 0.005 0.000 2.791 3 F HA 0.268 4.795 4.527 -0.000 0.000 0.308 3 F C 0.355 176.150 175.800 -0.008 0.000 1.138 3 F CA -0.369 57.630 58.000 -0.002 0.000 1.294 3 F CB 0.411 39.412 39.000 0.002 0.000 0.975 3 F HN 0.214 nan 8.300 nan 0.000 0.512 4 E N 0.722 120.985 120.200 0.104 0.000 2.493 4 E HA 0.307 4.657 4.350 -0.000 0.000 0.255 4 E C 1.229 177.861 176.600 0.053 0.000 0.999 4 E CA 0.860 57.302 56.400 0.070 0.000 0.934 4 E CB 0.356 30.077 29.700 0.035 0.000 0.940 4 E HN 0.546 nan 8.360 nan 0.000 0.473 5 G N 2.934 111.768 108.800 0.056 0.000 2.194 5 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 5 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 5 G C 0.085 175.012 174.900 0.046 0.000 0.987 5 G CA -0.324 44.801 45.100 0.041 0.000 0.635 5 G HN 0.341 nan 8.290 nan 0.000 0.520 6 K N 0.310 120.753 120.400 0.072 0.000 2.123 6 K HA 0.720 5.040 4.320 -0.000 0.000 0.259 6 K C 0.002 176.617 176.600 0.025 0.000 0.960 6 K CA -0.613 55.716 56.287 0.071 0.000 0.872 6 K CB 1.843 34.434 32.500 0.152 0.000 1.079 6 K HN 0.284 nan 8.250 nan 0.000 0.440 7 I N 1.614 122.184 120.570 -0.001 0.000 2.378 7 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 7 I C -0.309 175.756 176.117 -0.085 0.000 0.992 7 I CA -0.798 60.465 61.300 -0.061 0.000 1.154 7 I CB 1.873 39.854 38.000 -0.032 0.000 1.315 7 I HN 0.510 nan 8.210 nan 0.000 0.448 8 A N 6.793 129.528 122.820 -0.142 0.000 2.331 8 A HA 0.748 5.068 4.320 -0.000 0.000 0.320 8 A C -1.209 176.291 177.584 -0.140 0.000 1.138 8 A CA -0.500 51.450 52.037 -0.145 0.000 0.790 8 A CB 1.418 20.297 19.000 -0.201 0.000 1.206 8 A HN 0.592 nan 8.150 nan 0.000 0.470 9 L N 3.724 124.885 121.223 -0.104 0.000 2.280 9 L HA 0.665 5.005 4.340 -0.000 0.000 0.287 9 L C -1.103 175.723 176.870 -0.073 0.000 1.023 9 L CA -0.196 54.592 54.840 -0.087 0.000 0.819 9 L CB 1.408 43.431 42.059 -0.061 0.000 1.212 9 L HN 0.360 nan 8.230 nan 0.000 0.420 10 V N 4.144 124.017 119.914 -0.068 0.000 2.350 10 V HA 0.445 4.564 4.120 -0.000 0.000 0.285 10 V C 0.407 176.483 176.094 -0.029 0.000 1.014 10 V CA -0.376 61.896 62.300 -0.047 0.000 0.831 10 V CB 1.438 33.237 31.823 -0.041 0.000 1.000 10 V HN 0.875 nan 8.190 nan 0.000 0.433 11 T N 0.944 115.484 114.554 -0.023 0.000 2.910 11 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 11 T C 0.987 175.684 174.700 -0.005 0.000 1.015 11 T CA 0.386 62.477 62.100 -0.016 0.000 1.094 11 T CB 1.360 70.218 68.868 -0.017 0.000 0.968 11 T HN 1.936 nan 8.240 nan 0.000 0.521 12 G N 1.206 110.007 108.800 0.001 0.000 2.314 12 G HA2 0.002 3.961 3.960 -0.000 0.000 0.292 12 G HA3 0.002 3.961 3.960 -0.000 0.000 0.292 12 G C 0.587 175.502 174.900 0.025 0.000 1.059 12 G CA -0.064 45.042 45.100 0.010 0.000 0.982 12 G HN 1.579 nan 8.290 nan 0.000 0.505 13 A N -0.417 122.428 122.820 0.042 0.000 2.337 13 A HA 0.618 4.938 4.320 -0.000 0.000 0.227 13 A C 2.185 179.862 177.584 0.155 0.000 1.259 13 A CA 1.469 53.562 52.037 0.092 0.000 0.870 13 A CB -0.127 18.939 19.000 0.109 0.000 0.927 13 A HN 0.750 nan 8.150 nan 0.000 0.497 14 S N 0.515 116.276 115.700 0.102 0.000 2.370 14 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 14 S C 1.130 175.786 174.600 0.094 0.000 1.033 14 S CA 1.552 59.824 58.200 0.119 0.000 1.011 14 S CB -0.134 63.104 63.200 0.064 0.000 0.852 14 S HN 0.913 nan 8.310 nan 0.000 0.457 15 R N -2.629 117.892 120.500 0.035 0.000 2.855 15 R HA 0.520 4.860 4.340 -0.000 0.000 0.274 15 R C 0.574 176.858 176.300 -0.026 0.000 0.997 15 R CA -0.584 55.505 56.100 -0.019 0.000 0.856 15 R CB -0.327 29.961 30.300 -0.020 0.000 1.378 15 R HN 0.216 nan 8.270 nan 0.000 0.462 16 G N 0.758 109.531 108.800 -0.045 0.000 2.561 16 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.289 16 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.289 16 G C 0.783 175.660 174.900 -0.038 0.000 1.169 16 G CA 0.478 45.555 45.100 -0.037 0.000 0.980 16 G HN 0.594 nan 8.290 nan 0.000 0.550 17 I N 1.843 122.399 120.570 -0.022 0.000 2.179 17 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 17 I C 3.167 179.275 176.117 -0.015 0.000 1.088 17 I CA 1.895 63.185 61.300 -0.017 0.000 1.357 17 I CB -0.867 37.129 38.000 -0.006 0.000 1.051 17 I HN 0.649 nan 8.210 nan 0.000 0.409 18 G N 0.738 109.534 108.800 -0.007 0.000 2.476 18 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 18 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 18 G C 1.790 176.699 174.900 0.014 0.000 1.164 18 G CA 0.948 46.051 45.100 0.006 0.000 0.768 18 G HN 0.309 nan 8.290 nan 0.000 0.560 19 R N 0.524 121.019 120.500 -0.008 0.000 2.092 19 R HA 0.138 4.478 4.340 -0.000 0.000 0.231 19 R C 2.825 179.063 176.300 -0.102 0.000 1.119 19 R CA 1.338 57.401 56.100 -0.061 0.000 0.970 19 R CB -0.362 29.808 30.300 -0.218 0.000 0.864 19 R HN 0.276 nan 8.270 nan 0.000 0.440 20 A N 1.172 123.943 122.820 -0.082 0.000 1.933 20 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 20 A C 2.117 179.682 177.584 -0.032 0.000 1.175 20 A CA 1.290 53.288 52.037 -0.065 0.000 0.628 20 A CB -0.443 18.529 19.000 -0.048 0.000 0.814 20 A HN 0.356 nan 8.150 nan 0.000 0.444 21 I N -0.351 120.206 120.570 -0.020 0.000 2.179 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 21 I C 3.002 179.108 176.117 -0.020 0.000 1.088 21 I CA 1.079 62.368 61.300 -0.019 0.000 1.357 21 I CB -0.427 37.559 38.000 -0.022 0.000 1.051 21 I HN 0.362 nan 8.210 nan 0.000 0.409 22 A N 0.581 123.408 122.820 0.012 0.000 1.902 22 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 22 A C 2.200 179.826 177.584 0.069 0.000 1.181 22 A CA 1.743 53.810 52.037 0.049 0.000 0.623 22 A CB -0.598 18.498 19.000 0.160 0.000 0.818 22 A HN 0.463 nan 8.150 nan 0.000 0.443 23 E N -0.989 119.249 120.200 0.064 0.000 2.106 23 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 23 E C 2.023 178.642 176.600 0.032 0.000 0.984 23 E CA 1.438 57.869 56.400 0.051 0.000 0.806 23 E CB -0.273 29.408 29.700 -0.032 0.000 0.750 23 E HN 0.593 nan 8.360 nan 0.000 0.458 24 T N 1.607 116.171 114.554 0.017 0.000 2.737 24 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 24 T C 1.977 176.708 174.700 0.052 0.000 1.038 24 T CA 0.709 62.832 62.100 0.038 0.000 1.144 24 T CB -0.130 68.760 68.868 0.037 0.000 0.866 24 T HN 0.077 nan 8.240 nan 0.000 0.434 25 L N 0.739 121.949 121.223 -0.021 0.000 2.083 25 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 25 L C 3.018 179.886 176.870 -0.004 0.000 1.083 25 L CA 1.131 55.904 54.840 -0.111 0.000 0.752 25 L CB -0.648 41.236 42.059 -0.291 0.000 0.899 25 L HN 0.244 nan 8.230 nan 0.000 0.433 26 A N 0.084 122.909 122.820 0.008 0.000 1.898 26 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 26 A C 2.502 180.124 177.584 0.063 0.000 1.181 26 A CA 1.473 53.528 52.037 0.030 0.000 0.620 26 A CB -0.618 18.403 19.000 0.036 0.000 0.819 26 A HN 0.372 nan 8.150 nan 0.000 0.442 27 A N -0.429 122.433 122.820 0.070 0.000 2.070 27 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 27 A C 1.953 179.594 177.584 0.094 0.000 1.159 27 A CA 1.147 53.227 52.037 0.071 0.000 0.656 27 A CB -0.312 18.724 19.000 0.060 0.000 0.800 27 A HN 0.510 nan 8.150 nan 0.000 0.453 28 R N -1.442 119.149 120.500 0.150 0.000 2.515 28 R HA 0.298 4.638 4.340 -0.000 0.000 0.294 28 R C 1.025 177.453 176.300 0.214 0.000 1.021 28 R CA 0.454 56.671 56.100 0.196 0.000 1.081 28 R CB 0.053 30.547 30.300 0.323 0.000 1.263 28 R HN 0.595 nan 8.270 nan 0.000 0.557 29 G N 0.244 109.135 108.800 0.151 0.000 2.175 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 29 G C 0.246 175.224 174.900 0.130 0.000 0.982 29 G CA -0.029 45.145 45.100 0.124 0.000 0.641 29 G HN 0.498 nan 8.290 nan 0.000 0.527 30 A N -0.047 122.855 122.820 0.137 0.000 2.304 30 A HA 0.694 5.013 4.320 -0.000 0.000 0.271 30 A C 0.472 178.042 177.584 -0.024 0.000 1.091 30 A CA -0.183 51.886 52.037 0.054 0.000 0.812 30 A CB 0.667 19.633 19.000 -0.058 0.000 1.056 30 A HN 0.129 nan 8.150 nan 0.000 0.489 31 K N 1.366 121.723 120.400 -0.072 0.000 2.262 31 K HA 0.453 4.773 4.320 -0.000 0.000 0.282 31 K C -1.091 175.346 176.600 -0.273 0.000 1.066 31 K CA -0.055 56.129 56.287 -0.173 0.000 0.901 31 K CB 0.827 33.211 32.500 -0.192 0.000 1.089 31 K HN 0.399 nan 8.250 nan 0.000 0.476 32 V N 5.651 125.403 119.914 -0.271 0.000 2.459 32 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 32 V C -0.059 175.852 176.094 -0.305 0.000 1.029 32 V CA -0.969 61.183 62.300 -0.248 0.000 0.874 32 V CB 1.595 33.334 31.823 -0.140 0.000 0.985 32 V HN 0.485 nan 8.190 nan 0.000 0.438 33 I N 3.996 124.408 120.570 -0.262 0.000 2.390 33 I HA 0.602 4.772 4.170 -0.000 0.000 0.283 33 I C 0.730 176.770 176.117 -0.128 0.000 1.016 33 I CA 0.295 61.468 61.300 -0.212 0.000 1.151 33 I CB 1.541 39.428 38.000 -0.189 0.000 1.293 33 I HN 0.697 nan 8.210 nan 0.000 0.458 34 G N 3.428 112.159 108.800 -0.115 0.000 2.389 34 G HA2 0.669 4.629 3.960 -0.000 0.000 0.328 34 G HA3 0.669 4.629 3.960 -0.000 0.000 0.328 34 G C -0.340 174.527 174.900 -0.056 0.000 1.133 34 G CA -0.356 44.703 45.100 -0.069 0.000 0.891 34 G HN 0.489 nan 8.290 nan 0.000 0.485 35 T N -1.772 112.764 114.554 -0.029 0.000 2.942 35 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 35 T C -0.173 174.523 174.700 -0.007 0.000 1.044 35 T CA -0.239 61.848 62.100 -0.022 0.000 1.023 35 T CB 2.105 70.962 68.868 -0.020 0.000 1.123 35 T HN 1.496 nan 8.240 nan 0.000 0.512 36 A N 0.674 123.490 122.820 -0.007 0.000 2.569 36 A HA 0.733 5.052 4.320 -0.000 0.000 0.290 36 A C 1.051 178.634 177.584 -0.002 0.000 1.136 36 A CA -0.199 51.839 52.037 0.001 0.000 0.710 36 A CB 0.928 19.931 19.000 0.005 0.000 1.303 36 A HN 1.251 nan 8.150 nan 0.000 0.413 37 T N -1.686 112.869 114.554 0.001 0.000 3.067 37 T HA 0.191 4.541 4.350 -0.000 0.000 0.261 37 T C 0.921 175.621 174.700 -0.000 0.000 1.110 37 T CA 1.246 63.345 62.100 -0.001 0.000 1.113 37 T CB -0.565 68.303 68.868 -0.000 0.000 0.917 37 T HN 1.474 nan 8.240 nan 0.000 0.499 38 S N -0.442 115.259 115.700 0.001 0.000 2.726 38 S HA 0.534 5.004 4.470 -0.000 0.000 0.308 38 S C 0.581 175.181 174.600 -0.001 0.000 1.115 38 S CA -0.926 57.274 58.200 0.001 0.000 0.965 38 S CB 1.953 65.155 63.200 0.004 0.000 1.145 38 S HN -0.006 nan 8.310 nan 0.000 0.532 39 E N 0.563 120.762 120.200 -0.001 0.000 2.299 39 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 39 E C 1.167 177.766 176.600 -0.003 0.000 0.998 39 E CA 0.321 56.720 56.400 -0.003 0.000 0.851 39 E CB -0.213 29.486 29.700 -0.002 0.000 0.795 39 E HN 0.563 nan 8.360 nan 0.000 0.492 40 N N 0.531 119.232 118.700 0.001 0.000 2.109 40 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 40 N C 1.988 177.501 175.510 0.005 0.000 1.034 40 N CA 1.316 54.368 53.050 0.004 0.000 0.846 40 N CB -0.554 37.937 38.487 0.007 0.000 1.010 40 N HN 0.165 nan 8.380 nan 0.000 0.425 41 G N 0.951 109.756 108.800 0.008 0.000 2.442 41 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 41 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 41 G C 1.682 176.581 174.900 -0.001 0.000 1.141 41 G CA 1.213 46.321 45.100 0.014 0.000 0.763 41 G HN 0.445 nan 8.290 nan 0.000 0.554 42 A N 0.216 123.029 122.820 -0.012 0.000 1.877 42 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 42 A C 2.320 179.876 177.584 -0.046 0.000 1.186 42 A CA 2.247 54.266 52.037 -0.030 0.000 0.620 42 A CB -0.463 18.524 19.000 -0.021 0.000 0.822 42 A HN 0.412 nan 8.150 nan 0.000 0.443 43 Q N 0.023 119.806 119.800 -0.029 0.000 2.119 43 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 43 Q C 1.962 177.939 176.000 -0.039 0.000 0.972 43 Q CA 2.059 57.843 55.803 -0.031 0.000 0.847 43 Q CB -0.662 28.067 28.738 -0.014 0.000 0.903 43 Q HN 0.537 nan 8.270 nan 0.000 0.433 44 A N 0.199 123.009 122.820 -0.016 0.000 1.933 44 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 44 A C 2.133 179.695 177.584 -0.037 0.000 1.175 44 A CA 1.486 53.533 52.037 0.016 0.000 0.628 44 A CB -0.691 18.343 19.000 0.057 0.000 0.814 44 A HN 0.482 nan 8.150 nan 0.000 0.444 45 I N -0.541 119.946 120.570 -0.139 0.000 2.252 45 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 45 I C 2.606 178.364 176.117 -0.599 0.000 1.102 45 I CA 1.338 62.344 61.300 -0.490 0.000 1.385 45 I CB -0.252 37.574 38.000 -0.290 0.000 1.064 45 I HN 0.213 nan 8.210 nan 0.000 0.414 46 S N 0.375 115.908 115.700 -0.278 0.000 2.399 46 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 46 S C 1.563 176.068 174.600 -0.159 0.000 1.022 46 S CA 1.240 59.325 58.200 -0.192 0.000 0.983 46 S CB -0.306 62.841 63.200 -0.088 0.000 0.803 46 S HN 0.437 nan 8.310 nan 0.000 0.480 47 D N 0.690 121.019 120.400 -0.119 0.000 2.117 47 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 47 D C 1.779 178.089 176.300 0.018 0.000 0.987 47 D CA 1.229 55.211 54.000 -0.030 0.000 0.829 47 D CB -0.257 40.552 40.800 0.016 0.000 0.961 47 D HN 0.709 nan 8.370 nan 0.000 0.460 48 Y N -0.062 120.239 120.300 0.001 0.000 2.517 48 Y HA 0.244 4.794 4.550 -0.000 0.000 0.281 48 Y C 1.922 177.820 175.900 -0.002 0.000 1.125 48 Y CA 0.184 58.283 58.100 -0.001 0.000 1.283 48 Y CB -0.725 37.732 38.460 -0.004 0.000 1.042 48 Y HN -0.133 nan 8.280 nan 0.000 0.547 49 L N 0.205 121.310 121.223 -0.196 0.000 2.209 49 L HA 0.221 4.561 4.340 -0.000 0.000 0.207 49 L C 2.049 178.910 176.870 -0.016 0.000 1.094 49 L CA 0.694 55.481 54.840 -0.088 0.000 0.790 49 L CB -0.844 41.069 42.059 -0.243 0.000 0.932 49 L HN 0.580 nan 8.230 nan 0.000 0.447 50 G N 0.497 109.280 108.800 -0.028 0.000 2.611 50 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.301 50 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.301 50 G C 0.894 175.805 174.900 0.018 0.000 1.233 50 G CA 0.492 45.595 45.100 0.006 0.000 0.993 50 G HN 0.407 nan 8.290 nan 0.000 0.553 51 A N -0.151 122.689 122.820 0.032 0.000 2.209 51 A HA 0.122 4.442 4.320 -0.000 0.000 0.212 51 A C 1.897 179.515 177.584 0.056 0.000 1.158 51 A CA 1.858 53.924 52.037 0.048 0.000 0.742 51 A CB -0.321 18.704 19.000 0.043 0.000 0.790 51 A HN 0.569 nan 8.150 nan 0.000 0.472 52 N N -0.194 118.525 118.700 0.032 0.000 2.398 52 N HA 0.202 4.942 4.740 -0.000 0.000 0.188 52 N C 0.745 176.230 175.510 -0.042 0.000 1.122 52 N CA 1.020 54.079 53.050 0.014 0.000 0.866 52 N CB 0.698 39.196 38.487 0.018 0.000 0.970 52 N HN 0.549 nan 8.380 nan 0.000 0.462 53 G N -0.393 108.384 108.800 -0.040 0.000 2.392 53 G HA2 0.320 4.280 3.960 -0.000 0.000 0.260 53 G HA3 0.320 4.280 3.960 -0.000 0.000 0.260 53 G C -1.733 173.136 174.900 -0.051 0.000 1.226 53 G CA -0.550 44.464 45.100 -0.144 0.000 0.913 53 G HN 0.060 nan 8.290 nan 0.000 0.483 54 K N -1.146 119.186 120.400 -0.112 0.000 2.597 54 K HA 0.582 4.902 4.320 -0.000 0.000 0.282 54 K C -0.854 175.688 176.600 -0.098 0.000 0.975 54 K CA -0.283 55.982 56.287 -0.036 0.000 0.867 54 K CB 1.800 34.385 32.500 0.142 0.000 1.465 54 K HN 1.162 nan 8.250 nan 0.000 0.417 55 G N 2.633 111.379 108.800 -0.091 0.000 2.379 55 G HA2 0.670 4.630 3.960 -0.000 0.000 0.327 55 G HA3 0.670 4.630 3.960 -0.000 0.000 0.327 55 G C -1.225 173.650 174.900 -0.041 0.000 1.145 55 G CA -0.641 44.402 45.100 -0.095 0.000 0.905 55 G HN 0.368 nan 8.290 nan 0.000 0.466 56 L N 2.040 123.245 121.223 -0.031 0.000 2.401 56 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 56 L C 0.139 177.001 176.870 -0.013 0.000 0.991 56 L CA -0.901 53.932 54.840 -0.012 0.000 0.818 56 L CB 2.647 44.707 42.059 0.002 0.000 1.321 56 L HN 0.468 nan 8.230 nan 0.000 0.413 57 M N 4.080 123.675 119.600 -0.008 0.000 2.217 57 M HA 0.311 4.791 4.480 -0.000 0.000 0.352 57 M C -1.540 174.756 176.300 -0.007 0.000 1.376 57 M CA 0.004 55.300 55.300 -0.007 0.000 1.107 57 M CB 0.680 33.277 32.600 -0.005 0.000 1.723 57 M HN 0.465 nan 8.290 nan 0.000 0.461 58 L N 6.140 127.358 121.223 -0.008 0.000 2.455 58 L HA 0.496 4.836 4.340 -0.000 0.000 0.264 58 L C -1.609 175.255 176.870 -0.009 0.000 0.968 58 L CA -0.220 54.614 54.840 -0.010 0.000 0.827 58 L CB 2.188 44.239 42.059 -0.013 0.000 1.317 58 L HN 0.792 nan 8.230 nan 0.000 0.407 59 N N 2.814 121.509 118.700 -0.010 0.000 2.696 59 N HA 0.277 5.017 4.740 -0.000 0.000 0.246 59 N C 0.765 176.267 175.510 -0.013 0.000 1.057 59 N CA -0.261 52.783 53.050 -0.010 0.000 0.867 59 N CB 1.130 39.612 38.487 -0.008 0.000 1.141 59 N HN 0.504 nan 8.380 nan 0.000 0.517 60 V N 0.686 120.591 119.914 -0.016 0.000 2.944 60 V HA -0.188 3.932 4.120 -0.000 0.000 0.265 60 V C 1.853 177.934 176.094 -0.021 0.000 1.125 60 V CA 2.122 64.410 62.300 -0.021 0.000 1.145 60 V CB -1.721 30.089 31.823 -0.023 0.000 0.725 60 V HN 0.770 nan 8.190 nan 0.000 0.510 61 T N -2.488 112.056 114.554 -0.017 0.000 3.035 61 T HA -0.008 4.342 4.350 -0.000 0.000 0.259 61 T C 0.835 175.529 174.700 -0.009 0.000 1.078 61 T CA 0.702 62.794 62.100 -0.014 0.000 1.132 61 T CB -0.247 68.613 68.868 -0.013 0.000 0.900 61 T HN 0.528 nan 8.240 nan 0.000 0.480 62 D N 2.605 122.999 120.400 -0.010 0.000 2.339 62 D HA 0.304 4.944 4.640 -0.000 0.000 0.241 62 D C -1.846 174.447 176.300 -0.011 0.000 1.183 62 D CA -2.659 51.337 54.000 -0.007 0.000 0.859 62 D CB 1.756 42.552 40.800 -0.006 0.000 1.067 62 D HN 0.042 nan 8.370 nan 0.000 0.484 63 P HA -0.106 nan 4.420 nan 0.000 0.219 63 P C 0.899 178.191 177.300 -0.014 0.000 1.146 63 P CA 1.210 64.301 63.100 -0.015 0.000 0.808 63 P CB 0.274 31.969 31.700 -0.008 0.000 0.779 64 A N -0.854 121.960 122.820 -0.009 0.000 1.930 64 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 64 A C 2.494 180.072 177.584 -0.009 0.000 1.175 64 A CA 1.959 53.991 52.037 -0.008 0.000 0.627 64 A CB -1.523 17.474 19.000 -0.005 0.000 0.815 64 A HN 0.193 nan 8.150 nan 0.000 0.443 65 S N -0.407 115.287 115.700 -0.010 0.000 2.383 65 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 65 S C 1.899 176.492 174.600 -0.012 0.000 1.026 65 S CA 1.304 59.498 58.200 -0.009 0.000 0.981 65 S CB -0.521 62.674 63.200 -0.009 0.000 0.818 65 S HN 0.489 nan 8.310 nan 0.000 0.472 66 I N 1.085 121.645 120.570 -0.017 0.000 2.179 66 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 66 I C 2.699 178.804 176.117 -0.019 0.000 1.088 66 I CA 1.612 62.898 61.300 -0.023 0.000 1.357 66 I CB -0.426 37.554 38.000 -0.034 0.000 1.051 66 I HN 0.404 nan 8.210 nan 0.000 0.409 67 E N 0.217 120.406 120.200 -0.019 0.000 2.118 67 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 67 E C 2.299 178.894 176.600 -0.008 0.000 0.992 67 E CA 1.556 57.947 56.400 -0.015 0.000 0.804 67 E CB 0.015 29.706 29.700 -0.014 0.000 0.741 67 E HN 0.324 nan 8.360 nan 0.000 0.458 68 S N -0.511 115.185 115.700 -0.007 0.000 2.355 68 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 68 S C 2.039 176.640 174.600 0.001 0.000 1.031 68 S CA 1.194 59.392 58.200 -0.003 0.000 0.993 68 S CB -0.153 63.045 63.200 -0.004 0.000 0.859 68 S HN 0.144 nan 8.310 nan 0.000 0.453 69 V N 2.238 122.152 119.914 0.000 0.000 2.295 69 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 69 V C 2.447 178.549 176.094 0.013 0.000 1.049 69 V CA 1.813 64.117 62.300 0.006 0.000 1.024 69 V CB -0.711 31.111 31.823 -0.001 0.000 0.648 69 V HN 0.486 nan 8.190 nan 0.000 0.447 70 L N -0.118 121.108 121.223 0.005 0.000 2.131 70 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 70 L C 2.624 179.505 176.870 0.018 0.000 1.092 70 L CA 1.577 56.423 54.840 0.010 0.000 0.759 70 L CB -0.485 41.572 42.059 -0.003 0.000 0.903 70 L HN 0.388 nan 8.230 nan 0.000 0.435 71 E N 0.797 121.004 120.200 0.012 0.000 2.072 71 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 71 E C 2.074 178.684 176.600 0.016 0.000 0.982 71 E CA 1.404 57.810 56.400 0.010 0.000 0.803 71 E CB 0.069 29.771 29.700 0.002 0.000 0.755 71 E HN 0.249 nan 8.360 nan 0.000 0.453 72 K N -0.035 120.378 120.400 0.022 0.000 2.057 72 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 72 K C 2.247 178.885 176.600 0.064 0.000 1.049 72 K CA 1.563 57.867 56.287 0.028 0.000 0.931 72 K CB -0.240 32.280 32.500 0.033 0.000 0.714 72 K HN 0.221 nan 8.250 nan 0.000 0.440 73 I N 0.369 121.001 120.570 0.103 0.000 2.226 73 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 73 I C 2.481 178.696 176.117 0.164 0.000 1.100 73 I CA 1.027 62.449 61.300 0.203 0.000 1.374 73 I CB -0.171 37.910 38.000 0.135 0.000 1.057 73 I HN 0.072 nan 8.210 nan 0.000 0.413 74 R N 0.938 121.486 120.500 0.080 0.000 2.081 74 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 74 R C 2.315 178.628 176.300 0.021 0.000 1.131 74 R CA 1.675 57.805 56.100 0.050 0.000 0.960 74 R CB -0.409 29.907 30.300 0.027 0.000 0.856 74 R HN 0.389 nan 8.270 nan 0.000 0.436 75 A N -0.515 122.305 122.820 -0.001 0.000 2.016 75 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 75 A C 1.908 179.437 177.584 -0.091 0.000 1.162 75 A CA 1.404 53.420 52.037 -0.036 0.000 0.662 75 A CB -0.200 18.779 19.000 -0.035 0.000 0.812 75 A HN 0.459 nan 8.150 nan 0.000 0.450 76 E N -2.027 118.090 120.200 -0.138 0.000 2.175 76 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 76 E C 1.199 177.473 176.600 -0.544 0.000 0.934 76 E CA 0.465 56.633 56.400 -0.387 0.000 0.870 76 E CB 0.040 29.410 29.700 -0.550 0.000 0.838 76 E HN 0.535 nan 8.360 nan 0.000 0.474 77 F N -0.478 119.466 119.950 -0.010 0.000 2.557 77 F HA 0.471 4.998 4.527 -0.000 0.000 0.278 77 F C 1.195 176.992 175.800 -0.005 0.000 1.051 77 F CA 0.437 58.432 58.000 -0.008 0.000 1.357 77 F CB 1.147 40.142 39.000 -0.010 0.000 1.104 77 F HN 0.233 nan 8.300 nan 0.000 0.654 78 G N 0.014 108.925 108.800 0.185 0.000 2.278 78 G HA2 0.043 4.003 3.960 -0.000 0.000 0.265 78 G HA3 0.043 4.003 3.960 -0.000 0.000 0.265 78 G C -1.527 173.425 174.900 0.087 0.000 1.329 78 G CA -1.075 44.086 45.100 0.102 0.000 1.017 78 G HN -0.017 nan 8.290 nan 0.000 0.472 79 E N -0.952 119.283 120.200 0.059 0.000 2.319 79 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 79 E C 0.245 176.868 176.600 0.037 0.000 1.050 79 E CA -0.315 56.110 56.400 0.043 0.000 0.878 79 E CB 1.685 31.405 29.700 0.032 0.000 1.066 79 E HN 0.457 nan 8.360 nan 0.000 0.406 80 V N 3.770 123.697 119.914 0.022 0.000 2.508 80 V HA -0.003 4.117 4.120 -0.000 0.000 0.281 80 V C 0.411 176.514 176.094 0.016 0.000 1.041 80 V CA 0.294 62.597 62.300 0.006 0.000 1.016 80 V CB 1.088 32.905 31.823 -0.010 0.000 0.984 80 V HN 0.752 nan 8.190 nan 0.000 0.478 81 D N 3.554 123.966 120.400 0.021 0.000 2.324 81 D HA 0.245 4.885 4.640 -0.000 0.000 0.212 81 D C 0.345 176.668 176.300 0.039 0.000 0.984 81 D CA 0.943 54.979 54.000 0.060 0.000 0.885 81 D CB 0.898 41.753 40.800 0.092 0.000 0.996 81 D HN 0.415 nan 8.370 nan 0.000 0.505 82 I N 1.716 122.279 120.570 -0.012 0.000 2.447 82 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 82 I C -1.178 174.902 176.117 -0.063 0.000 1.023 82 I CA -0.886 60.385 61.300 -0.048 0.000 1.083 82 I CB 2.659 40.592 38.000 -0.111 0.000 1.245 82 I HN -0.219 nan 8.210 nan 0.000 0.434 83 L N 8.573 129.766 121.223 -0.051 0.000 2.325 83 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 83 L C -1.069 175.774 176.870 -0.044 0.000 1.004 83 L CA -0.389 54.425 54.840 -0.045 0.000 0.823 83 L CB 1.663 43.705 42.059 -0.028 0.000 1.236 83 L HN 0.322 nan 8.230 nan 0.000 0.415 84 V N 5.425 125.310 119.914 -0.047 0.000 2.376 84 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 84 V C -0.410 175.668 176.094 -0.026 0.000 1.015 84 V CA -0.759 61.517 62.300 -0.039 0.000 0.834 84 V CB 1.365 33.156 31.823 -0.053 0.000 1.001 84 V HN 0.737 nan 8.190 nan 0.000 0.428 85 N N 4.163 122.855 118.700 -0.013 0.000 2.414 85 N HA 0.266 5.006 4.740 -0.000 0.000 0.256 85 N C -0.621 174.884 175.510 -0.007 0.000 1.029 85 N CA -0.176 52.870 53.050 -0.008 0.000 0.948 85 N CB 1.244 39.735 38.487 0.005 0.000 1.102 85 N HN 0.528 nan 8.380 nan 0.000 0.496 86 N N 1.405 120.100 118.700 -0.009 0.000 2.511 86 N HA 0.269 5.009 4.740 -0.000 0.000 0.249 86 N C -0.512 174.993 175.510 -0.007 0.000 0.971 86 N CA -0.197 52.849 53.050 -0.006 0.000 0.938 86 N CB 1.598 40.083 38.487 -0.004 0.000 1.131 86 N HN 0.522 nan 8.380 nan 0.000 0.505 87 A N 1.685 124.500 122.820 -0.009 0.000 2.280 87 A HA 0.683 5.003 4.320 -0.000 0.000 0.268 87 A C 0.832 178.411 177.584 -0.009 0.000 1.111 87 A CA -0.197 51.832 52.037 -0.013 0.000 0.814 87 A CB 0.115 19.104 19.000 -0.019 0.000 1.093 87 A HN 0.530 nan 8.150 nan 0.000 0.498 94 L N 2.976 124.215 121.223 0.028 0.000 2.525 94 L HA 0.027 4.366 4.340 -0.000 0.000 0.278 94 L C 1.490 178.385 176.870 0.042 0.000 1.218 94 L CA -0.338 54.519 54.840 0.028 0.000 0.878 94 L CB 0.176 42.246 42.059 0.018 0.000 1.127 94 L HN 0.658 nan 8.230 nan 0.000 0.492 95 L N 3.633 124.885 121.223 0.049 0.000 1.990 95 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 95 L C 2.214 179.106 176.870 0.036 0.000 1.072 95 L CA 2.032 56.912 54.840 0.068 0.000 0.755 95 L CB -0.307 41.793 42.059 0.069 0.000 0.889 95 L HN 0.653 nan 8.230 nan 0.000 0.432 96 M N -1.470 118.137 119.600 0.013 0.000 2.476 96 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 96 M C 1.975 178.273 176.300 -0.004 0.000 1.079 96 M CA 1.036 56.332 55.300 -0.007 0.000 1.104 96 M CB -0.983 31.610 32.600 -0.011 0.000 1.409 96 M HN 0.247 nan 8.290 nan 0.000 0.467 97 R N -0.519 119.987 120.500 0.010 0.000 2.359 97 R HA 0.224 4.564 4.340 -0.000 0.000 0.231 97 R C 0.219 176.532 176.300 0.022 0.000 0.913 97 R CA -0.110 55.997 56.100 0.011 0.000 1.075 97 R CB 0.336 30.643 30.300 0.012 0.000 1.087 97 R HN 0.226 nan 8.270 nan 0.000 0.515 98 M N 1.903 121.524 119.600 0.035 0.000 2.198 98 M HA 0.101 4.581 4.480 -0.000 0.000 0.315 98 M C 0.022 176.348 176.300 0.044 0.000 1.134 98 M CA 0.182 55.517 55.300 0.059 0.000 1.171 98 M CB 0.837 33.505 32.600 0.114 0.000 1.413 98 M HN -0.129 nan 8.290 nan 0.000 0.467 99 K N 0.658 121.095 120.400 0.060 0.000 2.203 99 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 99 K C -0.667 175.982 176.600 0.082 0.000 0.944 99 K CA -0.572 55.743 56.287 0.047 0.000 0.829 99 K CB 0.973 33.496 32.500 0.039 0.000 1.125 99 K HN 0.510 nan 8.250 nan 0.000 0.430 100 D N 1.102 121.538 120.400 0.060 0.000 2.203 100 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 100 D C 1.438 177.823 176.300 0.142 0.000 0.997 100 D CA 1.558 55.617 54.000 0.099 0.000 0.863 100 D CB 0.297 41.125 40.800 0.047 0.000 0.928 100 D HN 0.767 nan 8.370 nan 0.000 0.458 101 E N 0.895 121.150 120.200 0.091 0.000 2.033 101 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 101 E C 1.973 178.625 176.600 0.086 0.000 1.011 101 E CA 1.346 57.791 56.400 0.075 0.000 0.815 101 E CB -0.088 29.641 29.700 0.048 0.000 0.755 101 E HN 0.425 nan 8.360 nan 0.000 0.451 102 E N 0.089 120.345 120.200 0.095 0.000 2.051 102 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 102 E C 2.012 178.677 176.600 0.108 0.000 0.991 102 E CA 1.200 57.651 56.400 0.085 0.000 0.799 102 E CB -0.537 29.213 29.700 0.084 0.000 0.748 102 E HN 0.491 nan 8.360 nan 0.000 0.449 103 W N 1.883 123.180 121.300 -0.005 0.000 2.321 103 W HA -0.240 4.420 4.660 -0.000 0.000 0.306 103 W C 1.503 178.016 176.519 -0.009 0.000 1.217 103 W CA 1.677 59.018 57.345 -0.007 0.000 1.257 103 W CB -0.481 28.974 29.460 -0.008 0.000 1.145 103 W HN 0.148 nan 8.180 nan 0.000 0.509 104 N N 0.824 119.610 118.700 0.144 0.000 2.142 104 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 104 N C 1.097 176.571 175.510 -0.059 0.000 1.023 104 N CA 1.922 54.995 53.050 0.038 0.000 0.852 104 N CB -0.932 37.616 38.487 0.102 0.000 0.998 104 N HN 0.150 nan 8.380 nan 0.000 0.424 105 D N 0.821 121.200 120.400 -0.034 0.000 2.178 105 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 105 D C 1.983 178.228 176.300 -0.092 0.000 0.974 105 D CA 0.311 54.282 54.000 -0.047 0.000 0.841 105 D CB -0.029 40.760 40.800 -0.019 0.000 0.953 105 D HN 0.177 nan 8.370 nan 0.000 0.478 106 I N 0.990 121.475 120.570 -0.141 0.000 2.202 106 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 106 I C 2.295 178.269 176.117 -0.237 0.000 1.091 106 I CA 0.655 61.846 61.300 -0.181 0.000 1.368 106 I CB -0.742 37.123 38.000 -0.226 0.000 1.058 106 I HN 0.016 nan 8.210 nan 0.000 0.410 107 I N 0.669 121.032 120.570 -0.344 0.000 2.226 107 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 107 I C 2.509 178.513 176.117 -0.188 0.000 1.100 107 I CA 1.288 62.392 61.300 -0.326 0.000 1.374 107 I CB -1.050 36.711 38.000 -0.398 0.000 1.057 107 I HN 0.370 nan 8.210 nan 0.000 0.413 108 E N 0.732 120.848 120.200 -0.140 0.000 2.015 108 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 108 E C 2.098 178.654 176.600 -0.074 0.000 0.991 108 E CA 2.059 58.408 56.400 -0.083 0.000 0.802 108 E CB 0.134 29.802 29.700 -0.053 0.000 0.759 108 E HN 0.353 nan 8.360 nan 0.000 0.447 109 T N 0.650 115.161 114.554 -0.072 0.000 2.821 109 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 109 T C 1.322 175.985 174.700 -0.063 0.000 1.046 109 T CA 1.404 63.470 62.100 -0.057 0.000 1.139 109 T CB -0.216 68.623 68.868 -0.048 0.000 0.871 109 T HN 0.257 nan 8.240 nan 0.000 0.454 110 N N -0.415 118.233 118.700 -0.087 0.000 2.322 110 N HA 0.224 4.964 4.740 -0.000 0.000 0.181 110 N C 1.206 176.662 175.510 -0.090 0.000 1.088 110 N CA 0.061 53.063 53.050 -0.081 0.000 0.885 110 N CB 0.392 38.826 38.487 -0.088 0.000 1.013 110 N HN 0.126 nan 8.380 nan 0.000 0.472 111 L N -0.234 120.918 121.223 -0.119 0.000 2.675 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.178 111 L C 1.830 178.604 176.870 -0.160 0.000 1.135 111 L CA 1.162 55.917 54.840 -0.142 0.000 0.855 111 L CB -0.476 41.481 42.059 -0.171 0.000 1.235 111 L HN -0.222 nan 8.230 nan 0.000 0.499 112 S N 0.096 115.718 115.700 -0.131 0.000 2.400 112 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 112 S C 2.008 176.608 174.600 -0.001 0.000 1.025 112 S CA 1.509 59.668 58.200 -0.068 0.000 0.993 112 S CB -0.565 62.606 63.200 -0.047 0.000 0.808 112 S HN 0.735 nan 8.310 nan 0.000 0.478 113 S N 1.337 117.014 115.700 -0.038 0.000 2.383 113 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 113 S C 1.839 176.413 174.600 -0.042 0.000 1.026 113 S CA 1.047 59.227 58.200 -0.033 0.000 0.981 113 S CB -0.688 62.491 63.200 -0.036 0.000 0.818 113 S HN 0.295 nan 8.310 nan 0.000 0.472 114 V N 1.239 121.122 119.914 -0.051 0.000 2.427 114 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 114 V C 2.121 178.193 176.094 -0.038 0.000 1.051 114 V CA 1.893 64.179 62.300 -0.024 0.000 1.048 114 V CB -1.065 30.764 31.823 0.009 0.000 0.666 114 V HN 0.601 nan 8.190 nan 0.000 0.456 115 F N 1.528 121.268 119.950 -0.349 0.000 2.146 115 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 115 F C 2.514 178.246 175.800 -0.113 0.000 1.096 115 F CA 1.643 59.397 58.000 -0.410 0.000 1.275 115 F CB -0.336 38.315 39.000 -0.583 0.000 1.008 115 F HN -0.039 nan 8.300 nan 0.000 0.480 116 R N 0.195 120.496 120.500 -0.332 0.000 2.092 116 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 116 R C 2.384 178.537 176.300 -0.246 0.000 1.119 116 R CA 1.584 57.465 56.100 -0.366 0.000 0.970 116 R CB -0.658 29.561 30.300 -0.136 0.000 0.864 116 R HN 0.380 nan 8.270 nan 0.000 0.440 117 L N 0.204 121.343 121.223 -0.141 0.000 2.072 117 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 117 L C 2.315 179.139 176.870 -0.076 0.000 1.079 117 L CA 1.142 55.930 54.840 -0.086 0.000 0.752 117 L CB -0.212 41.820 42.059 -0.046 0.000 0.906 117 L HN 0.154 nan 8.230 nan 0.000 0.436 118 S N -0.405 115.267 115.700 -0.048 0.000 2.382 118 S HA -0.246 4.224 4.470 -0.000 0.000 0.228 118 S C 1.910 176.477 174.600 -0.055 0.000 1.027 118 S CA 1.414 59.616 58.200 0.003 0.000 0.991 118 S CB -0.155 63.136 63.200 0.153 0.000 0.823 118 S HN 0.293 nan 8.310 nan 0.000 0.469 119 K N 1.278 121.577 120.400 -0.169 0.000 2.057 119 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 119 K C 2.142 178.664 176.600 -0.131 0.000 1.049 119 K CA 1.097 57.261 56.287 -0.204 0.000 0.931 119 K CB -0.289 31.938 32.500 -0.455 0.000 0.714 119 K HN 0.313 nan 8.250 nan 0.000 0.440 120 A N 0.428 123.173 122.820 -0.126 0.000 2.015 120 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 120 A C 1.953 179.507 177.584 -0.049 0.000 1.163 120 A CA 1.550 53.539 52.037 -0.080 0.000 0.646 120 A CB -0.276 18.678 19.000 -0.075 0.000 0.806 120 A HN 0.291 nan 8.150 nan 0.000 0.448 121 V N -4.991 114.897 119.914 -0.043 0.000 3.644 121 V HA 0.108 4.228 4.120 -0.000 0.000 0.267 121 V C 1.866 177.949 176.094 -0.018 0.000 1.277 121 V CA 0.557 62.843 62.300 -0.025 0.000 1.096 121 V CB -0.303 31.507 31.823 -0.021 0.000 0.828 121 V HN 0.267 nan 8.190 nan 0.000 0.446 122 M N 0.583 120.169 119.600 -0.023 0.000 2.117 122 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 122 M C 2.348 178.642 176.300 -0.010 0.000 1.065 122 M CA 1.729 57.019 55.300 -0.017 0.000 1.114 122 M CB -1.011 31.579 32.600 -0.017 0.000 1.361 122 M HN 0.410 nan 8.290 nan 0.000 0.408 123 R N -0.305 120.189 120.500 -0.010 0.000 2.103 123 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 123 R C 2.195 178.497 176.300 0.003 0.000 1.132 123 R CA 1.964 58.062 56.100 -0.003 0.000 0.925 123 R CB -0.749 29.548 30.300 -0.005 0.000 0.842 123 R HN 0.411 nan 8.270 nan 0.000 0.430 124 A N 1.086 123.909 122.820 0.005 0.000 1.892 124 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 124 A C 2.273 179.870 177.584 0.021 0.000 1.188 124 A CA 1.963 54.008 52.037 0.013 0.000 0.631 124 A CB -0.570 18.439 19.000 0.014 0.000 0.822 124 A HN 0.286 nan 8.150 nan 0.000 0.447 125 M N -1.218 118.393 119.600 0.017 0.000 2.080 125 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 125 M C 2.405 178.719 176.300 0.024 0.000 1.068 125 M CA 1.841 57.156 55.300 0.025 0.000 1.109 125 M CB -0.475 32.127 32.600 0.004 0.000 1.342 125 M HN 0.435 nan 8.290 nan 0.000 0.405 126 M N -0.532 119.075 119.600 0.011 0.000 2.213 126 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 126 M C 1.982 178.293 176.300 0.019 0.000 1.062 126 M CA 1.450 56.756 55.300 0.010 0.000 1.105 126 M CB -0.653 31.949 32.600 0.003 0.000 1.385 126 M HN 0.229 nan 8.290 nan 0.000 0.417 127 K N 0.842 121.254 120.400 0.020 0.000 2.025 127 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 127 K C 1.764 178.381 176.600 0.029 0.000 1.049 127 K CA 1.203 57.503 56.287 0.020 0.000 0.933 127 K CB -0.047 32.464 32.500 0.017 0.000 0.714 127 K HN 0.352 nan 8.250 nan 0.000 0.438 128 K N 0.311 120.735 120.400 0.040 0.000 2.486 128 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 128 K C 0.392 177.038 176.600 0.077 0.000 1.033 128 K CA 0.061 56.381 56.287 0.054 0.000 1.004 128 K CB 0.111 32.651 32.500 0.067 0.000 0.798 128 K HN 0.096 nan 8.250 nan 0.000 0.495 129 R N 1.272 121.812 120.500 0.066 0.000 3.641 129 R HA -0.213 4.127 4.340 -0.000 0.000 0.286 129 R C -1.192 175.180 176.300 0.120 0.000 1.153 129 R CA 0.633 56.773 56.100 0.066 0.000 0.775 129 R CB -1.594 28.740 30.300 0.055 0.000 1.215 129 R HN 0.410 nan 8.270 nan 0.000 0.474 130 H N -1.631 117.442 119.070 0.005 0.000 3.086 130 H HA 0.551 5.106 4.556 -0.000 0.000 0.353 130 H C -0.719 174.612 175.328 0.005 0.000 1.134 130 H CA 0.378 56.430 56.048 0.007 0.000 1.248 130 H CB 2.097 31.866 29.762 0.012 0.000 1.878 130 H HN 0.340 nan 8.280 nan 0.000 0.527 131 G N 3.385 111.983 108.800 -0.336 0.000 2.519 131 G HA2 0.413 4.373 3.960 -0.000 0.000 0.292 131 G HA3 0.413 4.373 3.960 -0.000 0.000 0.292 131 G C -1.853 172.931 174.900 -0.193 0.000 1.507 131 G CA -0.837 44.178 45.100 -0.141 0.000 0.806 131 G HN 0.423 nan 8.290 nan 0.000 0.523 132 R N 0.161 120.606 120.500 -0.091 0.000 2.574 132 R HA 0.546 4.886 4.340 -0.000 0.000 0.288 132 R C -1.267 174.999 176.300 -0.057 0.000 1.004 132 R CA -0.688 55.363 56.100 -0.082 0.000 0.895 132 R CB 2.091 32.361 30.300 -0.050 0.000 1.191 132 R HN 0.501 nan 8.270 nan 0.000 0.444 133 I N 4.859 125.396 120.570 -0.056 0.000 2.468 133 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 133 I C -0.390 175.708 176.117 -0.032 0.000 1.039 133 I CA -0.535 60.744 61.300 -0.035 0.000 1.074 133 I CB 1.769 39.756 38.000 -0.023 0.000 1.228 133 I HN 0.382 nan 8.210 nan 0.000 0.436 134 I N 5.236 125.790 120.570 -0.027 0.000 2.436 134 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 134 I C -0.382 175.730 176.117 -0.009 0.000 1.010 134 I CA -0.381 60.906 61.300 -0.022 0.000 1.098 134 I CB 2.302 40.285 38.000 -0.029 0.000 1.266 134 I HN 0.412 nan 8.210 nan 0.000 0.434 135 T N 6.464 121.018 114.554 -0.000 0.000 2.797 135 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 135 T C -0.313 174.385 174.700 -0.004 0.000 0.991 135 T CA -0.382 61.723 62.100 0.008 0.000 0.979 135 T CB 1.451 70.339 68.868 0.033 0.000 0.943 135 T HN 0.121 nan 8.240 nan 0.000 0.444 136 I N 2.977 123.544 120.570 -0.005 0.000 2.331 136 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 136 I C 1.137 177.250 176.117 -0.007 0.000 0.998 136 I CA -0.058 61.237 61.300 -0.008 0.000 1.267 136 I CB 1.022 39.019 38.000 -0.005 0.000 1.386 136 I HN 0.746 nan 8.210 nan 0.000 0.476 137 G N 3.866 112.659 108.800 -0.012 0.000 2.634 137 G HA2 0.394 4.354 3.960 -0.000 0.000 0.255 137 G HA3 0.394 4.354 3.960 -0.000 0.000 0.255 137 G C -0.184 174.718 174.900 0.004 0.000 1.205 137 G CA -0.542 44.554 45.100 -0.007 0.000 0.884 137 G HN 0.691 nan 8.290 nan 0.000 0.549 138 S N -0.615 115.088 115.700 0.005 0.000 2.549 138 S HA 0.302 4.772 4.470 -0.000 0.000 0.283 138 S C 0.492 175.110 174.600 0.030 0.000 1.320 138 S CA -0.866 57.341 58.200 0.013 0.000 1.058 138 S CB 1.406 64.609 63.200 0.005 0.000 0.882 138 S HN 0.484 nan 8.310 nan 0.000 0.498 139 V N 2.804 122.744 119.914 0.042 0.000 3.376 139 V HA 0.141 4.261 4.120 -0.000 0.000 0.303 139 V C 0.943 177.087 176.094 0.083 0.000 1.100 139 V CA -0.544 61.799 62.300 0.072 0.000 1.126 139 V CB 0.839 32.711 31.823 0.082 0.000 1.085 139 V HN 0.830 nan 8.190 nan 0.000 0.480 153 A N 0.550 123.363 122.820 -0.011 0.000 1.873 153 A HA 0.350 4.670 4.320 -0.000 0.000 0.215 153 A C 2.395 179.919 177.584 -0.100 0.000 1.186 153 A CA 2.525 54.552 52.037 -0.017 0.000 0.616 153 A CB -1.067 17.944 19.000 0.019 0.000 0.823 153 A HN 1.650 nan 8.150 nan 0.000 0.442 154 A N -0.224 122.480 122.820 -0.194 0.000 1.902 154 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 154 A C 2.149 179.680 177.584 -0.088 0.000 1.181 154 A CA 2.053 53.981 52.037 -0.181 0.000 0.623 154 A CB -0.459 18.408 19.000 -0.221 0.000 0.818 154 A HN 0.549 nan 8.150 nan 0.000 0.443 155 K N -0.457 119.908 120.400 -0.058 0.000 2.025 155 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 155 K C 2.159 178.759 176.600 0.000 0.000 1.049 155 K CA 1.182 57.456 56.287 -0.021 0.000 0.933 155 K CB -0.307 32.188 32.500 -0.009 0.000 0.714 155 K HN 0.366 nan 8.250 nan 0.000 0.438 156 A N 0.538 123.361 122.820 0.005 0.000 1.930 156 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 156 A C 2.296 179.897 177.584 0.028 0.000 1.175 156 A CA 1.693 53.744 52.037 0.023 0.000 0.627 156 A CB -0.945 18.073 19.000 0.030 0.000 0.815 156 A HN 0.540 nan 8.150 nan 0.000 0.443 157 G N -0.315 108.492 108.800 0.011 0.000 2.422 157 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 157 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 157 G C 1.450 176.389 174.900 0.064 0.000 1.140 157 G CA 1.100 46.213 45.100 0.022 0.000 0.775 157 G HN 0.447 nan 8.290 nan 0.000 0.545 158 L N 0.755 122.006 121.223 0.046 0.000 2.017 158 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 158 L C 2.645 179.596 176.870 0.134 0.000 1.073 158 L CA 1.390 56.288 54.840 0.097 0.000 0.745 158 L CB -0.376 41.708 42.059 0.042 0.000 0.894 158 L HN 0.245 nan 8.230 nan 0.000 0.432 159 I N -0.730 119.883 120.570 0.072 0.000 2.315 159 I HA -0.196 3.973 4.170 -0.000 0.000 0.248 159 I C 2.418 178.564 176.117 0.050 0.000 1.117 159 I CA 1.214 62.542 61.300 0.047 0.000 1.404 159 I CB -1.000 37.017 38.000 0.028 0.000 1.071 159 I HN 0.421 nan 8.210 nan 0.000 0.419 160 G N 0.620 109.461 108.800 0.068 0.000 2.408 160 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 160 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 160 G C 1.584 176.531 174.900 0.078 0.000 1.150 160 G CA 0.400 45.536 45.100 0.059 0.000 0.776 160 G HN 0.341 nan 8.290 nan 0.000 0.542 161 F N 2.244 122.190 119.950 -0.007 0.000 2.134 161 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 161 F C 2.800 178.607 175.800 0.011 0.000 1.097 161 F CA 1.739 59.742 58.000 0.004 0.000 1.264 161 F CB -0.335 38.673 39.000 0.013 0.000 1.001 161 F HN 0.140 nan 8.300 nan 0.000 0.479 162 S N 0.449 116.071 115.700 -0.129 0.000 2.368 162 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 162 S C 1.918 176.395 174.600 -0.205 0.000 1.030 162 S CA 1.461 59.532 58.200 -0.215 0.000 0.999 162 S CB -0.303 62.872 63.200 -0.043 0.000 0.844 162 S HN 0.389 nan 8.310 nan 0.000 0.459 163 K N 0.863 121.189 120.400 -0.122 0.000 2.097 163 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 163 K C 2.529 179.052 176.600 -0.128 0.000 1.049 163 K CA 1.250 57.476 56.287 -0.100 0.000 0.933 163 K CB -0.286 32.182 32.500 -0.053 0.000 0.717 163 K HN 0.205 nan 8.250 nan 0.000 0.442 164 S N 1.044 116.653 115.700 -0.151 0.000 2.355 164 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 164 S C 1.897 176.376 174.600 -0.202 0.000 1.031 164 S CA 0.794 58.908 58.200 -0.143 0.000 0.993 164 S CB -0.151 62.987 63.200 -0.104 0.000 0.859 164 S HN 0.216 nan 8.310 nan 0.000 0.453 165 L N 1.890 122.891 121.223 -0.370 0.000 2.093 165 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 165 L C 2.442 179.182 176.870 -0.217 0.000 1.085 165 L CA 1.967 56.591 54.840 -0.360 0.000 0.755 165 L CB -1.136 40.537 42.059 -0.643 0.000 0.904 165 L HN 0.315 nan 8.230 nan 0.000 0.435 166 A N -0.119 122.578 122.820 -0.204 0.000 1.892 166 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 166 A C 2.393 179.908 177.584 -0.116 0.000 1.188 166 A CA 2.141 54.091 52.037 -0.145 0.000 0.631 166 A CB -0.589 18.333 19.000 -0.131 0.000 0.822 166 A HN 0.527 nan 8.150 nan 0.000 0.447 167 R N -0.783 119.653 120.500 -0.107 0.000 2.115 167 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 167 R C 2.236 178.496 176.300 -0.068 0.000 1.111 167 R CA 1.353 57.405 56.100 -0.081 0.000 0.976 167 R CB -0.227 30.032 30.300 -0.068 0.000 0.870 167 R HN 0.789 nan 8.270 nan 0.000 0.445 168 E N 0.632 120.787 120.200 -0.074 0.000 2.107 168 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 168 E C 1.373 177.946 176.600 -0.046 0.000 0.982 168 E CA 1.379 57.747 56.400 -0.053 0.000 0.809 168 E CB 0.390 30.060 29.700 -0.050 0.000 0.756 168 E HN 0.288 nan 8.360 nan 0.000 0.459 169 V N -2.814 117.063 119.914 -0.061 0.000 3.483 169 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 169 V C 1.709 177.770 176.094 -0.055 0.000 1.389 169 V CA 0.528 62.796 62.300 -0.052 0.000 1.101 169 V CB 0.361 32.151 31.823 -0.056 0.000 0.971 169 V HN 0.237 nan 8.190 nan 0.000 0.434 170 A N 2.198 124.980 122.820 -0.063 0.000 1.940 170 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 170 A C 2.468 180.029 177.584 -0.038 0.000 1.176 170 A CA 2.368 54.367 52.037 -0.064 0.000 0.631 170 A CB -0.876 18.076 19.000 -0.079 0.000 0.814 170 A HN 1.032 nan 8.150 nan 0.000 0.446 171 S N -0.984 114.701 115.700 -0.025 0.000 2.474 171 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 171 S C 1.516 176.115 174.600 -0.003 0.000 0.997 171 S CA 0.637 58.833 58.200 -0.007 0.000 0.949 171 S CB -0.195 63.003 63.200 -0.003 0.000 0.766 171 S HN 0.487 nan 8.310 nan 0.000 0.517 172 R N 0.914 121.407 120.500 -0.012 0.000 2.359 172 R HA 0.278 4.618 4.340 -0.000 0.000 0.231 172 R C 1.363 177.658 176.300 -0.008 0.000 0.913 172 R CA 0.521 56.618 56.100 -0.005 0.000 1.075 172 R CB -0.475 29.820 30.300 -0.008 0.000 1.087 172 R HN 0.626 nan 8.270 nan 0.000 0.515 173 G N 1.555 110.342 108.800 -0.022 0.000 2.132 173 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.228 173 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.228 173 G C 0.040 174.862 174.900 -0.130 0.000 1.000 173 G CA -0.174 44.898 45.100 -0.046 0.000 0.693 173 G HN 0.273 nan 8.290 nan 0.000 0.515 174 I N 1.562 122.066 120.570 -0.109 0.000 2.404 174 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 174 I C 0.636 176.679 176.117 -0.124 0.000 0.992 174 I CA -0.450 60.770 61.300 -0.134 0.000 1.149 174 I CB 2.103 40.049 38.000 -0.090 0.000 1.315 174 I HN 0.243 nan 8.210 nan 0.000 0.446 175 T N 2.915 117.386 114.554 -0.138 0.000 2.855 175 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 175 T C -0.615 174.023 174.700 -0.103 0.000 1.007 175 T CA -0.722 61.306 62.100 -0.119 0.000 1.009 175 T CB 1.872 70.668 68.868 -0.121 0.000 0.983 175 T HN 0.221 nan 8.240 nan 0.000 0.455 176 V N 3.996 123.851 119.914 -0.099 0.000 2.443 176 V HA 0.549 4.669 4.120 -0.000 0.000 0.293 176 V C -0.627 175.420 176.094 -0.078 0.000 1.021 176 V CA -0.862 61.385 62.300 -0.088 0.000 0.848 176 V CB 1.152 32.905 31.823 -0.116 0.000 0.998 176 V HN 0.942 nan 8.190 nan 0.000 0.424 177 N N 2.530 121.196 118.700 -0.057 0.000 2.509 177 N HA 0.762 5.502 4.740 -0.000 0.000 0.280 177 N C -1.411 174.080 175.510 -0.032 0.000 1.306 177 N CA -0.461 52.562 53.050 -0.046 0.000 0.782 177 N CB 2.776 41.238 38.487 -0.041 0.000 1.493 177 N HN 0.331 nan 8.380 nan 0.000 0.498 178 V N 0.976 120.868 119.914 -0.037 0.000 2.656 178 V HA 0.442 4.562 4.120 -0.000 0.000 0.307 178 V C -0.437 175.620 176.094 -0.062 0.000 1.051 178 V CA -0.754 61.520 62.300 -0.042 0.000 0.893 178 V CB 2.193 33.987 31.823 -0.049 0.000 0.999 178 V HN 0.335 nan 8.190 nan 0.000 0.426 179 V N 3.547 123.431 119.914 -0.051 0.000 2.384 179 V HA 0.720 4.839 4.120 -0.000 0.000 0.287 179 V C 0.336 176.385 176.094 -0.073 0.000 1.020 179 V CA -0.443 61.825 62.300 -0.053 0.000 0.850 179 V CB 1.677 33.495 31.823 -0.010 0.000 0.987 179 V HN 0.990 nan 8.190 nan 0.000 0.436 180 A N 8.327 131.067 122.820 -0.134 0.000 2.412 180 A HA 0.750 5.070 4.320 -0.000 0.000 0.334 180 A C -2.357 175.224 177.584 -0.004 0.000 1.419 180 A CA -1.547 50.428 52.037 -0.104 0.000 0.930 180 A CB 0.373 19.226 19.000 -0.245 0.000 1.149 180 A HN 0.583 nan 8.150 nan 0.000 0.515 181 P HA 0.314 nan 4.420 nan 0.000 0.276 181 P C 0.532 177.884 177.300 0.087 0.000 1.244 181 P CA 0.215 63.347 63.100 0.055 0.000 0.801 181 P CB 1.674 33.399 31.700 0.042 0.000 1.006 182 G N 1.067 109.931 108.800 0.107 0.000 3.227 182 G HA2 0.189 4.149 3.960 -0.000 0.000 0.171 182 G HA3 0.189 4.149 3.960 -0.000 0.000 0.171 182 G C -0.891 174.135 174.900 0.209 0.000 1.463 182 G CA -0.247 44.936 45.100 0.138 0.000 1.016 182 G HN 0.417 nan 8.290 nan 0.000 0.594 183 F N 1.376 121.338 119.950 0.019 0.000 2.464 183 F HA 0.524 5.051 4.527 -0.000 0.000 0.353 183 F C -0.459 175.347 175.800 0.010 0.000 1.191 183 F CA -1.984 56.023 58.000 0.013 0.000 1.147 183 F CB -0.421 38.585 39.000 0.010 0.000 1.294 183 F HN -0.158 nan 8.300 nan 0.000 0.583 184 I N 3.790 124.388 120.570 0.047 0.000 2.377 184 I HA 0.146 4.316 4.170 -0.000 0.000 0.293 184 I C -0.007 176.002 176.117 -0.181 0.000 0.987 184 I CA -0.805 60.451 61.300 -0.074 0.000 1.185 184 I CB 1.470 39.467 38.000 -0.005 0.000 1.341 184 I HN 0.350 nan 8.210 nan 0.000 0.455 185 E N 4.588 124.660 120.200 -0.212 0.000 2.383 185 E HA 0.235 4.585 4.350 -0.000 0.000 0.257 185 E C -0.364 176.167 176.600 -0.115 0.000 1.079 185 E CA 0.262 56.539 56.400 -0.205 0.000 0.934 185 E CB 0.165 29.766 29.700 -0.164 0.000 0.978 185 E HN 0.694 nan 8.360 nan 0.000 0.462 186 T N 0.529 115.027 114.554 -0.094 0.000 2.778 186 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 186 T C 0.532 175.212 174.700 -0.034 0.000 1.144 186 T CA -0.776 61.295 62.100 -0.047 0.000 1.010 186 T CB 0.986 69.843 68.868 -0.019 0.000 1.325 186 T HN 0.189 nan 8.240 nan 0.000 0.515 187 D N 0.134 120.524 120.400 -0.018 0.000 2.116 187 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 187 D C 1.939 178.242 176.300 0.005 0.000 0.998 187 D CA 1.259 55.254 54.000 -0.008 0.000 0.836 187 D CB -0.172 40.626 40.800 -0.003 0.000 0.951 187 D HN 0.461 nan 8.370 nan 0.000 0.449 188 M N 1.266 120.876 119.600 0.018 0.000 2.080 188 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 188 M C 2.238 178.574 176.300 0.060 0.000 1.068 188 M CA 2.174 57.497 55.300 0.040 0.000 1.109 188 M CB -0.919 31.712 32.600 0.052 0.000 1.342 188 M HN 0.117 nan 8.290 nan 0.000 0.405 189 T N -2.085 112.505 114.554 0.060 0.000 2.995 189 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 189 T C 1.822 176.533 174.700 0.019 0.000 1.091 189 T CA 0.862 63.010 62.100 0.080 0.000 1.128 189 T CB -0.448 68.373 68.868 -0.078 0.000 0.891 189 T HN 0.522 nan 8.240 nan 0.000 0.492 190 R N 0.534 121.027 120.500 -0.012 0.000 2.275 190 R HA 0.380 4.720 4.340 -0.000 0.000 0.199 190 R C 2.375 178.679 176.300 0.007 0.000 0.989 190 R CA 0.649 56.739 56.100 -0.016 0.000 1.016 190 R CB -0.123 30.160 30.300 -0.029 0.000 0.918 190 R HN 0.519 nan 8.270 nan 0.000 0.473 191 A N 0.685 123.518 122.820 0.021 0.000 2.238 191 A HA 0.175 4.495 4.320 -0.000 0.000 0.210 191 A C 0.861 178.466 177.584 0.035 0.000 1.179 191 A CA -0.068 51.983 52.037 0.024 0.000 0.827 191 A CB 0.131 19.145 19.000 0.024 0.000 0.856 191 A HN 0.066 nan 8.150 nan 0.000 0.488 192 L N 1.229 122.484 121.223 0.054 0.000 2.464 192 L HA 0.208 4.548 4.340 -0.000 0.000 0.264 192 L C 1.081 177.983 176.870 0.052 0.000 1.199 192 L CA -0.410 54.470 54.840 0.066 0.000 0.818 192 L CB 0.875 43.005 42.059 0.118 0.000 1.102 192 L HN 0.394 nan 8.230 nan 0.000 0.473 193 S N -0.609 115.119 115.700 0.046 0.000 2.614 193 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 193 S C 0.452 175.079 174.600 0.044 0.000 1.303 193 S CA -0.776 57.446 58.200 0.036 0.000 1.000 193 S CB 1.258 64.474 63.200 0.027 0.000 0.935 193 S HN 0.572 nan 8.310 nan 0.000 0.551 194 D N 0.950 121.371 120.400 0.035 0.000 2.123 194 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 194 D C 1.279 177.604 176.300 0.042 0.000 0.992 194 D CA 1.426 55.449 54.000 0.038 0.000 0.833 194 D CB -0.400 40.416 40.800 0.026 0.000 0.954 194 D HN 0.629 nan 8.370 nan 0.000 0.455 195 D N 0.177 120.595 120.400 0.031 0.000 2.144 195 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 195 D C 2.088 178.406 176.300 0.029 0.000 0.984 195 D CA 0.731 54.746 54.000 0.026 0.000 0.834 195 D CB -0.161 40.649 40.800 0.017 0.000 0.955 195 D HN 0.347 nan 8.370 nan 0.000 0.465 196 Q N -0.002 119.819 119.800 0.036 0.000 2.046 196 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 196 Q C 2.310 178.346 176.000 0.060 0.000 0.975 196 Q CA 0.980 56.803 55.803 0.033 0.000 0.836 196 Q CB 0.018 28.780 28.738 0.040 0.000 0.896 196 Q HN 0.265 nan 8.270 nan 0.000 0.428 197 R N 0.515 121.091 120.500 0.127 0.000 2.073 197 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 197 R C 2.344 178.755 176.300 0.185 0.000 1.134 197 R CA 1.274 57.522 56.100 0.247 0.000 0.952 197 R CB -0.560 29.859 30.300 0.199 0.000 0.850 197 R HN 0.195 nan 8.270 nan 0.000 0.433 198 A N 1.159 124.039 122.820 0.101 0.000 1.883 198 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 198 A C 2.470 180.079 177.584 0.042 0.000 1.186 198 A CA 1.901 53.980 52.037 0.069 0.000 0.624 198 A CB -1.392 17.634 19.000 0.043 0.000 0.822 198 A HN 0.488 nan 8.150 nan 0.000 0.444 199 G N 0.146 108.955 108.800 0.016 0.000 2.459 199 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 199 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 199 G C 1.407 176.276 174.900 -0.052 0.000 1.183 199 G CA 1.247 46.336 45.100 -0.018 0.000 0.776 199 G HN 0.369 nan 8.290 nan 0.000 0.552 200 I N 0.543 121.046 120.570 -0.112 0.000 2.142 200 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 200 I C 2.651 178.714 176.117 -0.090 0.000 1.078 200 I CA 0.632 61.772 61.300 -0.266 0.000 1.343 200 I CB -1.373 36.120 38.000 -0.844 0.000 1.046 200 I HN 0.109 nan 8.210 nan 0.000 0.405 201 L N 1.670 122.957 121.223 0.107 0.000 2.189 201 L HA -0.154 4.186 4.340 -0.000 0.000 0.214 201 L C 2.442 179.363 176.870 0.086 0.000 1.097 201 L CA 1.873 56.828 54.840 0.191 0.000 0.764 201 L CB -0.921 41.259 42.059 0.202 0.000 0.900 201 L HN 0.233 nan 8.230 nan 0.000 0.436 202 A N -1.448 121.396 122.820 0.041 0.000 2.121 202 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 202 A C 1.896 179.486 177.584 0.010 0.000 1.154 202 A CA 1.302 53.352 52.037 0.021 0.000 0.679 202 A CB -0.394 18.610 19.000 0.008 0.000 0.795 202 A HN 0.689 nan 8.150 nan 0.000 0.458 203 Q N -0.520 119.280 119.800 -0.000 0.000 2.222 203 Q HA 0.265 4.605 4.340 -0.000 0.000 0.206 203 Q C -0.877 175.130 176.000 0.011 0.000 0.877 203 Q CA -0.124 55.674 55.803 -0.008 0.000 0.958 203 Q CB 0.785 29.501 28.738 -0.037 0.000 1.075 203 Q HN 0.311 nan 8.270 nan 0.000 0.483 204 V N 1.900 121.836 119.914 0.037 0.000 2.304 204 V HA 0.154 4.274 4.120 -0.000 0.000 0.278 204 V C -1.844 174.274 176.094 0.041 0.000 1.018 204 V CA -1.462 60.870 62.300 0.054 0.000 0.814 204 V CB 1.492 33.378 31.823 0.105 0.000 1.021 204 V HN 0.020 nan 8.190 nan 0.000 0.440 205 P HA -0.208 nan 4.420 nan 0.000 0.217 205 P C 1.627 178.940 177.300 0.021 0.000 1.151 205 P CA 1.749 64.861 63.100 0.019 0.000 0.849 205 P CB 0.307 32.014 31.700 0.012 0.000 0.787 206 A N -0.926 121.910 122.820 0.027 0.000 2.070 206 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 206 A C 1.971 179.570 177.584 0.024 0.000 1.159 206 A CA 1.588 53.639 52.037 0.023 0.000 0.656 206 A CB -1.607 17.409 19.000 0.026 0.000 0.800 206 A HN 0.290 nan 8.150 nan 0.000 0.453 207 G N -0.983 107.837 108.800 0.033 0.000 2.189 207 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 207 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 207 G C 0.289 175.209 174.900 0.033 0.000 0.975 207 G CA 1.039 46.159 45.100 0.034 0.000 0.644 207 G HN 1.286 nan 8.290 nan 0.000 0.537 208 R N -1.229 119.290 120.500 0.032 0.000 2.817 208 R HA 0.829 5.169 4.340 -0.000 0.000 0.268 208 R C -0.424 175.879 176.300 0.004 0.000 1.027 208 R CA -1.281 54.825 56.100 0.010 0.000 0.928 208 R CB 0.987 31.284 30.300 -0.005 0.000 1.228 208 R HN 0.136 nan 8.270 nan 0.000 0.469 209 L N 0.769 121.955 121.223 -0.060 0.000 2.379 209 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 209 L C 0.835 177.656 176.870 -0.082 0.000 1.084 209 L CA -0.758 54.005 54.840 -0.130 0.000 0.802 209 L CB 1.415 43.273 42.059 -0.335 0.000 1.175 209 L HN 0.920 nan 8.230 nan 0.000 0.448 210 G N 0.145 108.908 108.800 -0.062 0.000 2.476 210 G HA2 0.494 4.454 3.960 -0.000 0.000 0.286 210 G HA3 0.494 4.454 3.960 -0.000 0.000 0.286 210 G C -0.147 174.720 174.900 -0.055 0.000 1.177 210 G CA -0.282 44.798 45.100 -0.035 0.000 0.870 210 G HN 0.737 nan 8.290 nan 0.000 0.528 211 G N -1.159 107.618 108.800 -0.038 0.000 2.425 211 G HA2 0.530 4.490 3.960 -0.000 0.000 0.302 211 G HA3 0.530 4.490 3.960 -0.000 0.000 0.302 211 G C 1.058 175.939 174.900 -0.031 0.000 1.159 211 G CA 0.426 45.500 45.100 -0.042 0.000 0.865 211 G HN 0.976 nan 8.290 nan 0.000 0.515 212 A N 0.507 123.305 122.820 -0.037 0.000 1.978 212 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 212 A C 2.202 179.773 177.584 -0.020 0.000 1.170 212 A CA 2.175 54.194 52.037 -0.029 0.000 0.636 212 A CB -0.386 18.591 19.000 -0.039 0.000 0.810 212 A HN 0.598 nan 8.150 nan 0.000 0.448 213 Q N 0.269 120.056 119.800 -0.022 0.000 2.226 213 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 213 Q C 1.714 177.715 176.000 0.001 0.000 0.975 213 Q CA 2.006 57.801 55.803 -0.012 0.000 0.866 213 Q CB -0.375 28.354 28.738 -0.015 0.000 0.915 213 Q HN 0.778 nan 8.270 nan 0.000 0.440 214 E N -0.782 119.417 120.200 -0.001 0.000 2.150 214 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 214 E C 1.560 178.172 176.600 0.019 0.000 0.985 214 E CA 0.862 57.267 56.400 0.008 0.000 0.814 214 E CB 0.002 29.704 29.700 0.004 0.000 0.752 214 E HN 0.328 nan 8.360 nan 0.000 0.466 215 I N 1.115 121.694 120.570 0.015 0.000 2.353 215 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 215 I C 2.300 178.433 176.117 0.027 0.000 1.119 215 I CA 0.864 62.177 61.300 0.022 0.000 1.417 215 I CB -0.540 37.468 38.000 0.014 0.000 1.078 215 I HN -0.012 nan 8.210 nan 0.000 0.421 216 A N 0.454 123.285 122.820 0.020 0.000 1.933 216 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 216 A C 2.104 179.721 177.584 0.054 0.000 1.175 216 A CA 1.724 53.776 52.037 0.024 0.000 0.628 216 A CB -0.687 18.319 19.000 0.010 0.000 0.814 216 A HN 0.430 nan 8.150 nan 0.000 0.444 217 N N 0.551 119.285 118.700 0.057 0.000 2.142 217 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 217 N C 1.889 177.477 175.510 0.129 0.000 1.023 217 N CA 1.539 54.639 53.050 0.084 0.000 0.852 217 N CB -0.562 37.956 38.487 0.052 0.000 0.998 217 N HN 0.472 nan 8.380 nan 0.000 0.424 218 A N 0.780 123.665 122.820 0.108 0.000 1.898 218 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 218 A C 2.521 180.215 177.584 0.182 0.000 1.181 218 A CA 1.176 53.305 52.037 0.154 0.000 0.620 218 A CB -0.735 18.325 19.000 0.100 0.000 0.819 218 A HN 0.094 nan 8.150 nan 0.000 0.442 219 V N -0.051 119.927 119.914 0.107 0.000 2.343 219 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 219 V C 3.063 179.213 176.094 0.094 0.000 1.051 219 V CA 1.921 64.262 62.300 0.069 0.000 1.036 219 V CB -1.256 30.579 31.823 0.020 0.000 0.654 219 V HN 0.609 nan 8.190 nan 0.000 0.451 220 A N -0.327 122.575 122.820 0.137 0.000 1.940 220 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 220 A C 2.110 179.899 177.584 0.341 0.000 1.176 220 A CA 2.131 54.312 52.037 0.240 0.000 0.631 220 A CB -0.709 18.447 19.000 0.259 0.000 0.814 220 A HN 0.550 nan 8.150 nan 0.000 0.446 221 F N 0.635 120.670 119.950 0.142 0.000 2.075 221 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 221 F C 1.835 177.703 175.800 0.113 0.000 1.113 221 F CA 1.721 59.788 58.000 0.111 0.000 1.218 221 F CB -0.473 38.567 39.000 0.066 0.000 0.984 221 F HN 0.128 nan 8.300 nan 0.000 0.472 222 L N -0.006 121.122 121.223 -0.157 0.000 2.191 222 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 222 L C 2.620 179.408 176.870 -0.138 0.000 1.103 222 L CA 1.003 55.689 54.840 -0.257 0.000 0.769 222 L CB -1.031 40.992 42.059 -0.060 0.000 0.908 222 L HN 0.297 nan 8.230 nan 0.000 0.438 223 A N -0.487 122.339 122.820 0.011 0.000 2.067 223 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 223 A C 1.589 179.373 177.584 0.332 0.000 1.156 223 A CA 0.721 52.825 52.037 0.112 0.000 0.683 223 A CB -0.300 18.705 19.000 0.008 0.000 0.808 223 A HN 0.455 nan 8.150 nan 0.000 0.455 224 S N -0.243 115.609 115.700 0.253 0.000 2.641 224 S HA 0.171 4.641 4.470 -0.000 0.000 0.261 224 S C 0.202 174.794 174.600 -0.014 0.000 1.257 224 S CA 0.037 58.279 58.200 0.070 0.000 0.983 224 S CB 0.434 63.568 63.200 -0.112 0.000 0.990 224 S HN 0.253 nan 8.310 nan 0.000 0.572 225 D N 0.162 120.542 120.400 -0.032 0.000 2.363 225 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 225 D C 1.477 177.758 176.300 -0.031 0.000 0.994 225 D CA 0.358 54.364 54.000 0.010 0.000 0.890 225 D CB -0.115 40.698 40.800 0.021 0.000 0.906 225 D HN 0.563 nan 8.370 nan 0.000 0.530 226 E N 0.417 120.573 120.200 -0.074 0.000 2.204 226 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 226 E C 0.982 177.511 176.600 -0.118 0.000 0.989 226 E CA 0.439 56.822 56.400 -0.029 0.000 0.824 226 E CB 0.216 29.971 29.700 0.092 0.000 0.756 226 E HN 0.133 nan 8.360 nan 0.000 0.477 227 A N 0.215 122.848 122.820 -0.312 0.000 2.793 227 A HA 0.510 4.830 4.320 -0.000 0.000 0.301 227 A C 1.519 179.030 177.584 -0.120 0.000 1.172 227 A CA 0.425 52.276 52.037 -0.311 0.000 0.973 227 A CB 0.161 18.747 19.000 -0.690 0.000 1.164 227 A HN 0.128 nan 8.150 nan 0.000 0.542 228 A N -0.942 121.861 122.820 -0.030 0.000 2.070 228 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 228 A C 1.502 179.141 177.584 0.092 0.000 1.159 228 A CA 1.335 53.382 52.037 0.016 0.000 0.656 228 A CB -0.439 18.592 19.000 0.052 0.000 0.800 228 A HN 0.654 nan 8.150 nan 0.000 0.453 229 Y N -0.401 119.873 120.300 -0.043 0.000 2.468 229 Y HA 0.430 4.980 4.550 -0.000 0.000 0.268 229 Y C 0.053 175.940 175.900 -0.021 0.000 1.177 229 Y CA -1.144 56.941 58.100 -0.024 0.000 1.265 229 Y CB 0.066 38.523 38.460 -0.004 0.000 1.103 229 Y HN 0.133 nan 8.280 nan 0.000 0.522 230 I N 0.607 121.161 120.570 -0.026 0.000 2.330 230 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 230 I C -0.044 176.012 176.117 -0.102 0.000 1.001 230 I CA -0.251 61.012 61.300 -0.061 0.000 1.193 230 I CB 1.459 39.453 38.000 -0.010 0.000 1.345 230 I HN -0.120 nan 8.210 nan 0.000 0.461 231 T N 3.447 117.926 114.554 -0.125 0.000 2.942 231 T HA 0.521 4.871 4.350 -0.000 0.000 0.327 231 T C 0.309 174.946 174.700 -0.104 0.000 1.360 231 T CA 0.287 62.317 62.100 -0.117 0.000 1.055 231 T CB 1.449 70.234 68.868 -0.138 0.000 1.261 231 T HN 0.948 nan 8.240 nan 0.000 0.485 232 G N 2.470 111.216 108.800 -0.090 0.000 2.153 232 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 232 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 232 G C -0.143 174.725 174.900 -0.053 0.000 0.994 232 G CA 0.766 45.819 45.100 -0.079 0.000 0.698 232 G HN 0.868 nan 8.290 nan 0.000 0.521 233 E N 0.211 120.385 120.200 -0.043 0.000 2.214 233 E HA 0.712 5.062 4.350 -0.000 0.000 0.274 233 E C -0.095 176.490 176.600 -0.024 0.000 0.977 233 E CA -0.316 56.074 56.400 -0.018 0.000 0.827 233 E CB 1.014 30.714 29.700 0.000 0.000 1.130 233 E HN 0.035 nan 8.360 nan 0.000 0.394 234 T N 4.391 118.932 114.554 -0.022 0.000 2.821 234 T HA 0.315 4.665 4.350 -0.000 0.000 0.307 234 T C -0.993 173.636 174.700 -0.118 0.000 1.034 234 T CA -0.542 61.497 62.100 -0.101 0.000 0.953 234 T CB 0.147 68.936 68.868 -0.132 0.000 0.968 234 T HN 0.348 nan 8.240 nan 0.000 0.462 235 L N 5.478 126.641 121.223 -0.100 0.000 2.261 235 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 235 L C -0.528 176.286 176.870 -0.092 0.000 1.059 235 L CA -0.338 54.489 54.840 -0.021 0.000 0.816 235 L CB -0.258 41.831 42.059 0.048 0.000 1.191 235 L HN 0.587 nan 8.230 nan 0.000 0.431 236 H N 3.451 122.542 119.070 0.035 0.000 2.580 236 H HA 0.483 5.039 4.556 -0.000 0.000 0.322 236 H C -0.458 174.888 175.328 0.030 0.000 1.082 236 H CA -0.324 55.743 56.048 0.031 0.000 1.383 236 H CB 1.201 30.979 29.762 0.026 0.000 1.450 236 H HN 0.366 nan 8.280 nan 0.000 0.505 237 V N 4.307 124.297 119.914 0.126 0.000 2.315 237 V HA 0.145 4.265 4.120 -0.000 0.000 0.265 237 V C 0.301 176.449 176.094 0.090 0.000 1.019 237 V CA -0.542 61.810 62.300 0.086 0.000 0.824 237 V CB -0.105 31.751 31.823 0.055 0.000 1.072 237 V HN 1.038 nan 8.190 nan 0.000 0.448 238 N N 2.065 120.823 118.700 0.096 0.000 2.232 238 N HA 0.203 4.943 4.740 -0.000 0.000 0.240 238 N C 1.103 176.656 175.510 0.072 0.000 1.307 238 N CA 0.106 53.211 53.050 0.092 0.000 0.859 238 N CB 1.396 39.947 38.487 0.106 0.000 1.260 238 N HN 0.667 nan 8.380 nan 0.000 0.501 239 G N 0.684 109.516 108.800 0.054 0.000 2.203 239 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.263 239 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.263 239 G C 0.944 175.863 174.900 0.033 0.000 1.012 239 G CA 0.437 45.562 45.100 0.041 0.000 0.749 239 G HN 1.245 nan 8.290 nan 0.000 0.512 240 G N -1.560 107.256 108.800 0.027 0.000 2.175 240 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 240 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 240 G C 0.624 175.526 174.900 0.003 0.000 0.982 240 G CA 1.029 46.135 45.100 0.010 0.000 0.641 240 G HN 1.320 nan 8.290 nan 0.000 0.527 241 M N 0.000 119.610 119.600 0.016 0.000 2.572 241 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 241 M CA 0.000 55.305 55.300 0.009 0.000 0.988 241 M CB 0.000 32.618 32.600 0.030 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411