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 1xc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 2 I N -0.496 120.050 120.570 -0.041 0.000 2.740 2 I HA 0.750 4.918 4.170 -0.004 0.000 0.303 2 I C -0.912 175.151 176.117 -0.090 0.000 1.044 2 I CA -0.509 60.750 61.300 -0.069 0.000 1.064 2 I CB 2.641 40.575 38.000 -0.111 0.000 1.249 2 I HN -0.299 nan 8.210 nan 0.000 0.433 3 T N 4.122 118.638 114.554 -0.064 0.000 2.770 3 T HA 0.511 4.859 4.350 -0.004 0.000 0.283 3 T C -0.351 174.345 174.700 -0.007 0.000 0.988 3 T CA -0.420 61.670 62.100 -0.016 0.000 0.957 3 T CB 1.523 70.413 68.868 0.036 0.000 0.930 3 T HN 0.409 nan 8.240 nan 0.000 0.443 4 V N 4.503 124.432 119.914 0.024 0.000 2.347 4 V HA 0.297 4.415 4.120 -0.004 0.000 0.280 4 V C -0.803 175.486 176.094 0.324 0.000 1.021 4 V CA -0.975 61.382 62.300 0.095 0.000 0.847 4 V CB 0.614 32.408 31.823 -0.048 0.000 0.990 4 V HN 0.721 nan 8.190 nan 0.000 0.444 5 Y N 3.838 124.235 120.300 0.162 0.000 2.486 5 Y HA 0.287 4.835 4.550 -0.004 0.000 0.348 5 Y C 0.614 176.634 175.900 0.199 0.000 1.000 5 Y CA -0.906 57.324 58.100 0.216 0.000 1.253 5 Y CB 0.570 39.238 38.460 0.345 0.000 1.140 5 Y HN 0.713 nan 8.280 nan 0.000 0.526 6 N N 1.723 120.565 118.700 0.236 0.000 2.501 6 N HA 0.317 5.054 4.740 -0.004 0.000 0.245 6 N C 0.728 176.261 175.510 0.039 0.000 0.974 6 N CA -0.126 53.020 53.050 0.159 0.000 0.941 6 N CB 0.967 39.580 38.487 0.209 0.000 1.122 6 N HN 0.716 nan 8.380 nan 0.000 0.507 7 G N 1.970 110.717 108.800 -0.087 0.000 3.088 7 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.217 7 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.217 7 G C 0.486 175.294 174.900 -0.152 0.000 1.159 7 G CA -0.010 45.033 45.100 -0.094 0.000 0.760 7 G HN 0.578 nan 8.290 nan 0.000 0.550 8 Q N -0.282 119.379 119.800 -0.231 0.000 2.189 8 Q HA 0.242 4.579 4.340 -0.004 0.000 0.193 8 Q C -0.052 175.905 176.000 -0.072 0.000 1.034 8 Q CA -0.881 54.755 55.803 -0.278 0.000 1.062 8 Q CB 0.440 28.765 28.738 -0.687 0.000 1.118 8 Q HN 0.466 nan 8.270 nan 0.000 0.569 9 H N 0.876 119.835 119.070 -0.186 0.000 3.094 9 H HA -0.099 4.454 4.556 -0.004 0.000 0.320 9 H C 0.880 176.189 175.328 -0.032 0.000 1.000 9 H CA 0.333 56.309 56.048 -0.120 0.000 1.413 9 H CB 0.863 30.531 29.762 -0.156 0.000 1.405 9 H HN 0.626 nan 8.280 nan 0.000 0.586 10 K N 3.575 124.111 120.400 0.226 0.000 2.002 10 K HA -0.206 4.112 4.320 -0.004 0.000 0.209 10 K C 1.991 178.524 176.600 -0.112 0.000 1.048 10 K CA 1.801 58.128 56.287 0.066 0.000 0.930 10 K CB -0.012 32.550 32.500 0.105 0.000 0.714 10 K HN 0.789 nan 8.250 nan 0.000 0.438 11 E N -0.287 119.677 120.200 -0.393 0.000 2.150 11 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 11 E C 1.652 177.983 176.600 -0.449 0.000 0.985 11 E CA 0.793 56.933 56.400 -0.433 0.000 0.814 11 E CB -0.018 29.430 29.700 -0.420 0.000 0.752 11 E HN 0.418 nan 8.360 nan 0.000 0.466 12 A N 1.533 123.941 122.820 -0.686 0.000 1.832 12 A HA -0.086 4.231 4.320 -0.004 0.000 0.214 12 A C 2.483 180.084 177.584 0.029 0.000 1.200 12 A CA 1.829 53.731 52.037 -0.225 0.000 0.610 12 A CB -1.094 17.858 19.000 -0.081 0.000 0.842 12 A HN 0.397 nan 8.150 nan 0.000 0.444 13 A N -1.116 121.785 122.820 0.134 0.000 1.892 13 A HA -0.294 4.024 4.320 -0.004 0.000 0.218 13 A C 2.173 179.837 177.584 0.133 0.000 1.188 13 A CA 2.506 54.703 52.037 0.267 0.000 0.631 13 A CB -0.656 18.517 19.000 0.288 0.000 0.822 13 A HN 0.565 nan 8.150 nan 0.000 0.447 14 Q N -0.323 119.513 119.800 0.061 0.000 2.084 14 Q HA -0.051 4.287 4.340 -0.004 0.000 0.202 14 Q C 2.097 178.137 176.000 0.066 0.000 0.978 14 Q CA 2.271 58.103 55.803 0.049 0.000 0.844 14 Q CB -0.678 28.069 28.738 0.014 0.000 0.898 14 Q HN 0.581 nan 8.270 nan 0.000 0.426 15 A N -0.765 122.086 122.820 0.051 0.000 1.902 15 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 15 A C 2.222 179.888 177.584 0.137 0.000 1.181 15 A CA 1.766 53.847 52.037 0.073 0.000 0.623 15 A CB -0.698 18.330 19.000 0.046 0.000 0.818 15 A HN 0.272 nan 8.150 nan 0.000 0.443 16 V N -0.472 119.537 119.914 0.158 0.000 2.591 16 V HA -0.102 4.015 4.120 -0.004 0.000 0.249 16 V C 2.934 179.246 176.094 0.364 0.000 1.053 16 V CA 1.496 63.942 62.300 0.243 0.000 1.068 16 V CB -1.045 30.848 31.823 0.116 0.000 0.689 16 V HN 0.596 nan 8.190 nan 0.000 0.462 17 A N 0.224 123.212 122.820 0.280 0.000 1.873 17 A HA -0.212 4.105 4.320 -0.004 0.000 0.215 17 A C 2.002 179.720 177.584 0.224 0.000 1.186 17 A CA 1.864 54.066 52.037 0.276 0.000 0.616 17 A CB -0.552 18.513 19.000 0.109 0.000 0.823 17 A HN 0.514 nan 8.150 nan 0.000 0.442 18 D N 0.262 120.754 120.400 0.154 0.000 2.144 18 D HA -0.056 4.581 4.640 -0.004 0.000 0.199 18 D C 2.172 178.540 176.300 0.113 0.000 0.984 18 D CA 1.424 55.485 54.000 0.103 0.000 0.834 18 D CB -0.399 40.445 40.800 0.075 0.000 0.955 18 D HN 0.437 nan 8.370 nan 0.000 0.465 19 A N 0.615 123.556 122.820 0.202 0.000 1.930 19 A HA -0.163 4.154 4.320 -0.004 0.000 0.217 19 A C 2.038 179.682 177.584 0.100 0.000 1.175 19 A CA 0.811 53.006 52.037 0.262 0.000 0.627 19 A CB -0.881 18.407 19.000 0.480 0.000 0.815 19 A HN 0.209 nan 8.150 nan 0.000 0.443 20 F N 1.488 121.270 119.950 -0.279 0.000 2.102 20 F HA -0.137 4.387 4.527 -0.004 0.000 0.298 20 F C 2.402 177.985 175.800 -0.363 0.000 1.105 20 F CA 2.236 59.759 58.000 -0.795 0.000 1.239 20 F CB -0.771 38.001 39.000 -0.381 0.000 0.991 20 F HN 0.198 nan 8.300 nan 0.000 0.474 21 T N 0.688 115.136 114.554 -0.177 0.000 2.867 21 T HA -0.129 4.219 4.350 -0.004 0.000 0.268 21 T C 2.066 176.637 174.700 -0.215 0.000 1.057 21 T CA 1.242 63.199 62.100 -0.239 0.000 1.136 21 T CB -0.227 68.592 68.868 -0.082 0.000 0.874 21 T HN 0.266 nan 8.240 nan 0.000 0.466 22 R N 0.765 121.185 120.500 -0.133 0.000 2.115 22 R HA 0.145 4.483 4.340 -0.004 0.000 0.226 22 R C 2.551 178.784 176.300 -0.111 0.000 1.100 22 R CA 1.113 57.162 56.100 -0.084 0.000 0.980 22 R CB -0.199 30.095 30.300 -0.012 0.000 0.875 22 R HN 0.323 nan 8.270 nan 0.000 0.445 23 A N 0.154 122.872 122.820 -0.170 0.000 2.132 23 A HA -0.036 4.281 4.320 -0.004 0.000 0.213 23 A C 1.740 179.186 177.584 -0.230 0.000 1.154 23 A CA 1.321 53.272 52.037 -0.143 0.000 0.753 23 A CB 0.112 19.085 19.000 -0.044 0.000 0.826 23 A HN 0.418 nan 8.150 nan 0.000 0.469 24 T N -7.135 107.180 114.554 -0.398 0.000 2.993 24 T HA 0.415 4.763 4.350 -0.004 0.000 0.260 24 T C 1.372 175.879 174.700 -0.323 0.000 0.939 24 T CA 1.082 62.945 62.100 -0.395 0.000 0.886 24 T CB 0.213 68.691 68.868 -0.649 0.000 1.209 24 T HN 1.641 nan 8.240 nan 0.000 0.518 25 G N 1.876 110.488 108.800 -0.314 0.000 2.179 25 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.260 25 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.260 25 G C 0.009 174.778 174.900 -0.219 0.000 0.977 25 G CA 0.170 45.144 45.100 -0.210 0.000 0.641 25 G HN 0.694 nan 8.290 nan 0.000 0.533 26 I N 1.455 121.815 120.570 -0.351 0.000 2.396 26 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 26 I C 0.777 176.810 176.117 -0.141 0.000 1.056 26 I CA -0.375 60.779 61.300 -0.244 0.000 1.365 26 I CB 0.852 38.693 38.000 -0.266 0.000 1.407 26 I HN 0.023 nan 8.210 nan 0.000 0.509 27 K N 5.199 125.561 120.400 -0.064 0.000 2.270 27 K HA 0.472 4.789 4.320 -0.004 0.000 0.276 27 K C -0.851 175.736 176.600 -0.022 0.000 1.023 27 K CA -0.459 55.806 56.287 -0.036 0.000 0.955 27 K CB 1.254 33.733 32.500 -0.035 0.000 0.975 27 K HN 0.293 nan 8.250 nan 0.000 0.471 28 V N 2.760 122.652 119.914 -0.037 0.000 2.487 28 V HA 0.250 4.367 4.120 -0.004 0.000 0.298 28 V C -0.512 175.537 176.094 -0.074 0.000 1.028 28 V CA -0.848 61.386 62.300 -0.109 0.000 0.860 28 V CB 1.589 33.296 31.823 -0.194 0.000 0.991 28 V HN 0.660 nan 8.190 nan 0.000 0.427 29 K N 5.343 125.701 120.400 -0.071 0.000 2.293 29 K HA 0.641 4.958 4.320 -0.004 0.000 0.267 29 K C -1.326 175.273 176.600 -0.001 0.000 1.010 29 K CA -0.541 55.734 56.287 -0.020 0.000 0.875 29 K CB 0.968 33.468 32.500 0.000 0.000 1.106 29 K HN 0.623 nan 8.250 nan 0.000 0.450 30 L N 3.689 124.922 121.223 0.016 0.000 2.295 30 L HA 0.317 4.655 4.340 -0.004 0.000 0.285 30 L C -0.251 176.651 176.870 0.052 0.000 1.035 30 L CA -0.902 53.966 54.840 0.047 0.000 0.806 30 L CB 1.315 43.402 42.059 0.047 0.000 1.214 30 L HN 0.625 nan 8.230 nan 0.000 0.426 31 N N 1.690 120.432 118.700 0.069 0.000 2.706 31 N HA 0.207 4.944 4.740 -0.004 0.000 0.240 31 N C -1.107 174.383 175.510 -0.033 0.000 1.039 31 N CA -0.199 52.840 53.050 -0.018 0.000 0.888 31 N CB 1.103 39.521 38.487 -0.114 0.000 1.128 31 N HN 0.426 nan 8.380 nan 0.000 0.512 32 S N 1.421 117.115 115.700 -0.009 0.000 2.562 32 S HA 0.916 5.384 4.470 -0.004 0.000 0.275 32 S C -0.326 174.262 174.600 -0.021 0.000 1.281 32 S CA -0.214 57.989 58.200 0.005 0.000 1.045 32 S CB 1.074 64.291 63.200 0.027 0.000 0.962 32 S HN 0.828 nan 8.310 nan 0.000 0.503 33 A N 2.244 125.058 122.820 -0.011 0.000 2.415 33 A HA 0.597 4.915 4.320 -0.004 0.000 0.294 33 A C -1.258 176.331 177.584 0.009 0.000 1.019 33 A CA -1.029 51.001 52.037 -0.012 0.000 0.603 33 A CB 0.241 19.216 19.000 -0.042 0.000 1.382 33 A HN 0.586 nan 8.150 nan 0.000 0.483 34 K N 0.628 121.036 120.400 0.013 0.000 2.484 34 K HA 0.333 4.651 4.320 -0.004 0.000 0.280 34 K C 1.373 178.011 176.600 0.064 0.000 1.013 34 K CA 1.252 57.555 56.287 0.027 0.000 1.029 34 K CB 0.394 32.909 32.500 0.025 0.000 0.902 34 K HN 1.128 nan 8.250 nan 0.000 0.481 35 G N 3.601 112.444 108.800 0.071 0.000 2.450 35 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.220 35 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.220 35 G C 0.770 175.791 174.900 0.202 0.000 1.130 35 G CA 0.748 45.943 45.100 0.158 0.000 0.760 35 G HN 0.801 nan 8.290 nan 0.000 0.557 36 D N 0.037 120.501 120.400 0.107 0.000 2.183 36 D HA -0.038 4.599 4.640 -0.004 0.000 0.203 36 D C 2.606 178.941 176.300 0.059 0.000 0.969 36 D CA 0.652 54.698 54.000 0.077 0.000 0.842 36 D CB -0.040 40.789 40.800 0.049 0.000 0.957 36 D HN 0.408 nan 8.370 nan 0.000 0.484 37 Q N 0.098 119.933 119.800 0.057 0.000 2.049 37 Q HA 0.011 4.349 4.340 -0.004 0.000 0.198 37 Q C 2.551 178.575 176.000 0.039 0.000 0.971 37 Q CA 0.509 56.333 55.803 0.034 0.000 0.833 37 Q CB 0.070 28.819 28.738 0.017 0.000 0.896 37 Q HN 0.266 nan 8.270 nan 0.000 0.434 38 L N 0.282 121.555 121.223 0.084 0.000 2.042 38 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 38 L C 2.534 179.456 176.870 0.087 0.000 1.076 38 L CA 1.126 56.042 54.840 0.128 0.000 0.749 38 L CB -0.664 41.604 42.059 0.348 0.000 0.893 38 L HN 0.227 nan 8.230 nan 0.000 0.432 39 A N 0.336 123.131 122.820 -0.041 0.000 1.858 39 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 39 A C 2.380 179.889 177.584 -0.123 0.000 1.190 39 A CA 1.797 53.665 52.037 -0.281 0.000 0.617 39 A CB -1.320 17.544 19.000 -0.226 0.000 0.827 39 A HN 0.444 nan 8.150 nan 0.000 0.443 40 G N -1.292 107.483 108.800 -0.042 0.000 2.471 40 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.219 40 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.219 40 G C 1.560 176.460 174.900 0.000 0.000 1.125 40 G CA 0.994 46.082 45.100 -0.019 0.000 0.775 40 G HN 0.630 nan 8.290 nan 0.000 0.548 41 Q N -0.339 119.475 119.800 0.024 0.000 2.083 41 Q HA 0.069 4.407 4.340 -0.004 0.000 0.198 41 Q C 2.461 178.516 176.000 0.092 0.000 0.969 41 Q CA 0.700 56.543 55.803 0.067 0.000 0.838 41 Q CB -0.130 28.662 28.738 0.089 0.000 0.900 41 Q HN 0.530 nan 8.270 nan 0.000 0.436 42 I N 0.390 121.004 120.570 0.072 0.000 2.353 42 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 42 I C 2.405 178.498 176.117 -0.040 0.000 1.119 42 I CA 0.963 62.261 61.300 -0.004 0.000 1.417 42 I CB -0.155 37.764 38.000 -0.135 0.000 1.078 42 I HN 0.166 nan 8.210 nan 0.000 0.421 43 K N 0.785 121.156 120.400 -0.048 0.000 2.103 43 K HA -0.142 4.176 4.320 -0.004 0.000 0.204 43 K C 1.776 178.367 176.600 -0.015 0.000 1.052 43 K CA 1.068 57.331 56.287 -0.039 0.000 0.945 43 K CB 0.197 32.672 32.500 -0.042 0.000 0.722 43 K HN 0.097 nan 8.250 nan 0.000 0.443 44 E N 0.363 120.562 120.200 -0.002 0.000 2.511 44 E HA -0.081 4.267 4.350 -0.004 0.000 0.196 44 E C 1.070 177.676 176.600 0.010 0.000 1.066 44 E CA 0.588 56.992 56.400 0.006 0.000 0.871 44 E CB 0.525 30.232 29.700 0.012 0.000 0.863 44 E HN 0.297 nan 8.360 nan 0.000 0.520 45 E N -0.504 119.701 120.200 0.009 0.000 2.453 45 E HA 0.107 4.455 4.350 -0.004 0.000 0.211 45 E C 1.095 177.692 176.600 -0.006 0.000 0.897 45 E CA 0.458 56.863 56.400 0.009 0.000 1.063 45 E CB 0.773 30.488 29.700 0.026 0.000 1.080 45 E HN 0.169 nan 8.360 nan 0.000 0.512 46 G N 1.874 110.664 108.800 -0.016 0.000 2.602 46 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.306 46 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.306 46 G C 0.342 175.226 174.900 -0.026 0.000 1.301 46 G CA 0.822 45.909 45.100 -0.022 0.000 0.974 46 G HN 0.385 nan 8.290 nan 0.000 0.547 47 S N 0.054 115.743 115.700 -0.019 0.000 4.085 47 S HA 0.531 4.999 4.470 -0.004 0.000 0.189 47 S C 0.903 175.493 174.600 -0.016 0.000 1.392 47 S CA 0.959 59.148 58.200 -0.019 0.000 0.972 47 S CB 0.703 63.895 63.200 -0.012 0.000 1.482 47 S HN 1.000 nan 8.310 nan 0.000 0.446 48 R N 0.944 121.432 120.500 -0.019 0.000 2.517 48 R HA 0.115 4.452 4.340 -0.004 0.000 0.228 48 R C 0.255 176.547 176.300 -0.013 0.000 0.950 48 R CA 0.741 56.834 56.100 -0.012 0.000 1.314 48 R CB -0.310 29.988 30.300 -0.003 0.000 1.739 48 R HN 0.542 nan 8.270 nan 0.000 0.481 49 S N 0.146 115.830 115.700 -0.027 0.000 2.608 49 S HA 0.314 4.782 4.470 -0.004 0.000 0.261 49 S C -1.677 172.886 174.600 -0.062 0.000 1.314 49 S CA -0.733 57.449 58.200 -0.030 0.000 0.992 49 S CB 0.993 64.160 63.200 -0.056 0.000 0.935 49 S HN 0.040 nan 8.310 nan 0.000 0.564 50 P HA 0.272 nan 4.420 nan 0.000 0.240 50 P C 0.013 177.222 177.300 -0.152 0.000 1.190 50 P CA 0.412 63.484 63.100 -0.046 0.000 0.781 50 P CB -0.167 31.565 31.700 0.052 0.000 0.931 51 A N 0.717 123.289 122.820 -0.413 0.000 2.524 51 A HA 0.025 4.342 4.320 -0.004 0.000 0.250 51 A C 0.965 178.401 177.584 -0.247 0.000 1.078 51 A CA 0.456 52.149 52.037 -0.574 0.000 0.761 51 A CB -0.063 18.225 19.000 -1.187 0.000 1.012 51 A HN 0.046 nan 8.150 nan 0.000 0.500 52 D N 1.099 121.417 120.400 -0.137 0.000 2.394 52 D HA 0.151 4.789 4.640 -0.004 0.000 0.226 52 D C -0.006 176.293 176.300 -0.003 0.000 0.990 52 D CA 1.069 55.034 54.000 -0.058 0.000 0.902 52 D CB 0.549 41.321 40.800 -0.046 0.000 1.038 52 D HN 0.308 nan 8.370 nan 0.000 0.499 53 V N 1.078 121.008 119.914 0.026 0.000 2.876 53 V HA 0.326 4.444 4.120 -0.004 0.000 0.312 53 V C -1.319 174.929 176.094 0.257 0.000 1.085 53 V CA -0.944 61.442 62.300 0.143 0.000 0.945 53 V CB 2.892 34.826 31.823 0.184 0.000 1.017 53 V HN -0.072 nan 8.190 nan 0.000 0.428 54 F N 4.755 124.786 119.950 0.134 0.000 2.403 54 F HA 0.581 5.105 4.527 -0.004 0.000 0.355 54 F C -1.125 174.828 175.800 0.256 0.000 1.119 54 F CA -1.209 56.899 58.000 0.181 0.000 1.007 54 F CB 1.042 40.115 39.000 0.121 0.000 1.194 54 F HN 0.525 nan 8.300 nan 0.000 0.443 55 Y N 6.207 126.328 120.300 -0.299 0.000 2.478 55 Y HA 0.512 5.060 4.550 -0.004 0.000 0.329 55 Y C -0.443 175.130 175.900 -0.545 0.000 0.967 55 Y CA -1.031 56.900 58.100 -0.282 0.000 1.255 55 Y CB 0.540 38.981 38.460 -0.032 0.000 1.103 55 Y HN 0.585 nan 8.280 nan 0.000 0.497 56 S N 2.524 117.800 115.700 -0.706 0.000 2.648 56 S HA 0.377 4.845 4.470 -0.004 0.000 0.305 56 S C 0.417 174.744 174.600 -0.456 0.000 1.094 56 S CA -0.733 57.066 58.200 -0.669 0.000 0.983 56 S CB 1.889 64.663 63.200 -0.709 0.000 1.101 56 S HN 0.761 nan 8.310 nan 0.000 0.514 57 E N -0.204 119.799 120.200 -0.328 0.000 2.472 57 E HA 0.119 4.467 4.350 -0.004 0.000 0.196 57 E C -0.361 176.151 176.600 -0.147 0.000 1.033 57 E CA 0.126 56.382 56.400 -0.239 0.000 0.886 57 E CB 0.201 29.780 29.700 -0.201 0.000 0.944 57 E HN 0.517 nan 8.360 nan 0.000 0.492 58 Q N 0.812 120.531 119.800 -0.135 0.000 2.310 58 Q HA 0.185 4.523 4.340 -0.004 0.000 0.270 58 Q C 0.800 176.724 176.000 -0.127 0.000 1.025 58 Q CA -0.463 55.289 55.803 -0.086 0.000 0.772 58 Q CB 1.781 30.497 28.738 -0.037 0.000 1.253 58 Q HN 0.222 nan 8.270 nan 0.000 0.450 59 I N 3.145 123.619 120.570 -0.161 0.000 2.361 59 I HA -0.158 4.009 4.170 -0.004 0.000 0.251 59 I C -0.771 175.180 176.117 -0.277 0.000 1.133 59 I CA 0.698 61.792 61.300 -0.344 0.000 1.413 59 I CB -1.776 36.016 38.000 -0.347 0.000 1.073 59 I HN 0.405 nan 8.210 nan 0.000 0.424 60 P HA -0.133 nan 4.420 nan 0.000 0.217 60 P C 1.649 178.929 177.300 -0.033 0.000 1.148 60 P CA 1.821 64.888 63.100 -0.055 0.000 0.828 60 P CB 0.070 31.763 31.700 -0.012 0.000 0.783 61 A N -1.265 121.558 122.820 0.005 0.000 2.014 61 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 61 A C 2.088 179.728 177.584 0.094 0.000 1.163 61 A CA 1.112 53.205 52.037 0.094 0.000 0.652 61 A CB -1.391 17.766 19.000 0.262 0.000 0.808 61 A HN 0.140 nan 8.150 nan 0.000 0.449 62 L N -1.134 120.090 121.223 0.001 0.000 2.179 62 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 62 L C 2.976 179.772 176.870 -0.123 0.000 1.096 62 L CA 0.774 55.554 54.840 -0.099 0.000 0.779 62 L CB -0.347 41.402 42.059 -0.518 0.000 0.922 62 L HN 0.404 nan 8.230 nan 0.000 0.443 63 A N 0.202 122.944 122.820 -0.130 0.000 1.930 63 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 63 A C 2.454 180.080 177.584 0.070 0.000 1.175 63 A CA 2.075 54.150 52.037 0.063 0.000 0.627 63 A CB -0.875 18.160 19.000 0.058 0.000 0.815 63 A HN 0.501 nan 8.150 nan 0.000 0.443 64 T N -1.235 113.333 114.554 0.022 0.000 2.708 64 T HA -0.095 4.253 4.350 -0.004 0.000 0.266 64 T C 1.840 176.545 174.700 0.007 0.000 1.037 64 T CA 1.505 63.613 62.100 0.013 0.000 1.146 64 T CB -0.633 68.230 68.868 -0.008 0.000 0.865 64 T HN 0.281 nan 8.240 nan 0.000 0.435 65 L N 1.081 122.294 121.223 -0.015 0.000 2.093 65 L HA -0.023 4.314 4.340 -0.004 0.000 0.208 65 L C 3.235 180.130 176.870 0.042 0.000 1.085 65 L CA 1.260 56.084 54.840 -0.026 0.000 0.755 65 L CB -0.689 41.316 42.059 -0.090 0.000 0.904 65 L HN 0.373 nan 8.230 nan 0.000 0.435 66 S N -0.122 115.643 115.700 0.108 0.000 2.355 66 S HA -0.156 4.311 4.470 -0.004 0.000 0.222 66 S C 2.165 176.825 174.600 0.100 0.000 1.031 66 S CA 1.211 59.506 58.200 0.158 0.000 0.993 66 S CB -0.098 63.285 63.200 0.304 0.000 0.859 66 S HN 0.427 nan 8.310 nan 0.000 0.453 67 A N 0.841 123.713 122.820 0.087 0.000 1.972 67 A HA 0.221 4.538 4.320 -0.004 0.000 0.219 67 A C 2.139 179.745 177.584 0.037 0.000 1.169 67 A CA 1.693 53.765 52.037 0.059 0.000 0.635 67 A CB -0.910 18.122 19.000 0.053 0.000 0.810 67 A HN 0.751 nan 8.150 nan 0.000 0.446 68 A N -1.367 121.470 122.820 0.028 0.000 2.251 68 A HA 0.304 4.621 4.320 -0.004 0.000 0.209 68 A C 0.842 178.436 177.584 0.015 0.000 1.187 68 A CA 0.633 52.679 52.037 0.014 0.000 0.823 68 A CB -0.630 18.370 19.000 0.000 0.000 0.846 68 A HN 0.700 nan 8.150 nan 0.000 0.486 69 N N -1.540 117.176 118.700 0.027 0.000 2.740 69 N HA -0.154 4.583 4.740 -0.004 0.000 0.248 69 N C 0.176 175.698 175.510 0.020 0.000 1.062 69 N CA 0.917 53.983 53.050 0.027 0.000 0.704 69 N CB -1.731 36.767 38.487 0.019 0.000 0.968 69 N HN 0.481 nan 8.380 nan 0.000 0.547 70 L N -1.133 120.102 121.223 0.020 0.000 2.664 70 L HA 0.300 4.637 4.340 -0.004 0.000 0.233 70 L C 0.615 177.498 176.870 0.021 0.000 1.113 70 L CA -0.009 54.835 54.840 0.006 0.000 0.896 70 L CB 0.106 42.153 42.059 -0.021 0.000 1.163 70 L HN 0.159 nan 8.230 nan 0.000 0.497 71 L N 0.313 121.568 121.223 0.053 0.000 2.343 71 L HA 0.332 4.670 4.340 -0.004 0.000 0.275 71 L C 0.076 176.986 176.870 0.065 0.000 1.056 71 L CA -0.527 54.362 54.840 0.083 0.000 0.804 71 L CB 1.225 43.375 42.059 0.151 0.000 1.203 71 L HN -0.074 nan 8.230 nan 0.000 0.440 72 E N 5.074 125.313 120.200 0.065 0.000 2.200 72 E HA 0.281 4.628 4.350 -0.004 0.000 0.283 72 E C -2.412 174.215 176.600 0.045 0.000 1.015 72 E CA -2.160 54.268 56.400 0.046 0.000 0.819 72 E CB 1.008 30.733 29.700 0.042 0.000 1.081 72 E HN 0.153 nan 8.360 nan 0.000 0.397 73 P HA -0.027 nan 4.420 nan 0.000 0.266 73 P C -0.648 176.660 177.300 0.014 0.000 1.195 73 P CA 0.360 63.465 63.100 0.008 0.000 0.768 73 P CB 0.540 32.237 31.700 -0.005 0.000 0.838 74 L N 4.716 125.943 121.223 0.006 0.000 2.344 74 L HA 0.467 4.804 4.340 -0.004 0.000 0.272 74 L C -1.668 175.201 176.870 -0.001 0.000 1.035 74 L CA -2.485 52.364 54.840 0.014 0.000 0.807 74 L CB 1.104 43.176 42.059 0.023 0.000 1.237 74 L HN 0.262 nan 8.230 nan 0.000 0.442 75 P HA 0.012 nan 4.420 nan 0.000 0.269 75 P C 0.128 177.424 177.300 -0.007 0.000 1.215 75 P CA -0.231 62.871 63.100 0.002 0.000 0.780 75 P CB 0.957 32.666 31.700 0.014 0.000 0.898 76 A N 2.532 125.345 122.820 -0.012 0.000 1.940 76 A HA -0.198 4.119 4.320 -0.004 0.000 0.219 76 A C 2.318 179.895 177.584 -0.011 0.000 1.176 76 A CA 2.317 54.342 52.037 -0.020 0.000 0.631 76 A CB -1.696 17.292 19.000 -0.019 0.000 0.814 76 A HN 0.692 nan 8.150 nan 0.000 0.446 77 S N -0.718 114.982 115.700 0.000 0.000 2.374 77 S HA -0.204 4.264 4.470 -0.004 0.000 0.227 77 S C 1.876 176.482 174.600 0.010 0.000 1.037 77 S CA 2.105 60.311 58.200 0.009 0.000 1.024 77 S CB -1.304 61.906 63.200 0.018 0.000 0.861 77 S HN 0.506 nan 8.310 nan 0.000 0.456 78 T N 2.891 117.451 114.554 0.011 0.000 2.643 78 T HA 0.126 4.473 4.350 -0.004 0.000 0.264 78 T C 1.784 176.484 174.700 -0.000 0.000 1.045 78 T CA 1.553 63.660 62.100 0.011 0.000 1.155 78 T CB -0.536 68.342 68.868 0.018 0.000 0.863 78 T HN 0.385 nan 8.240 nan 0.000 0.420 79 I N 1.650 122.212 120.570 -0.013 0.000 2.423 79 I HA -0.182 3.986 4.170 -0.004 0.000 0.254 79 I C 2.464 178.561 176.117 -0.034 0.000 1.151 79 I CA 0.854 62.133 61.300 -0.034 0.000 1.421 79 I CB -0.430 37.528 38.000 -0.070 0.000 1.079 79 I HN 0.239 nan 8.210 nan 0.000 0.431 80 N N 0.706 119.392 118.700 -0.023 0.000 2.244 80 N HA -0.156 4.581 4.740 -0.004 0.000 0.183 80 N C 1.696 177.198 175.510 -0.012 0.000 1.016 80 N CA 0.910 53.949 53.050 -0.018 0.000 0.866 80 N CB -0.018 38.465 38.487 -0.007 0.000 0.980 80 N HN 0.314 nan 8.380 nan 0.000 0.430 81 E N -0.231 119.966 120.200 -0.005 0.000 2.114 81 E HA -0.152 4.195 4.350 -0.004 0.000 0.199 81 E C 1.377 177.961 176.600 -0.028 0.000 1.008 81 E CA 1.599 57.996 56.400 -0.004 0.000 0.810 81 E CB -0.340 29.361 29.700 0.000 0.000 0.739 81 E HN 0.551 nan 8.360 nan 0.000 0.456 82 T N -2.230 112.310 114.554 -0.023 0.000 3.129 82 T HA 0.195 4.543 4.350 -0.004 0.000 0.267 82 T C 0.722 175.403 174.700 -0.032 0.000 1.018 82 T CA -0.481 61.605 62.100 -0.024 0.000 0.903 82 T CB 0.285 69.156 68.868 0.004 0.000 1.067 82 T HN -0.091 nan 8.240 nan 0.000 0.549 83 R N 0.896 121.372 120.500 -0.040 0.000 2.522 83 R HA 0.479 4.817 4.340 -0.004 0.000 0.284 83 R C 0.053 176.326 176.300 -0.045 0.000 1.032 83 R CA 0.623 56.694 56.100 -0.048 0.000 1.049 83 R CB -0.167 30.106 30.300 -0.045 0.000 0.956 83 R HN 0.557 nan 8.270 nan 0.000 0.422 84 G N 2.942 111.714 108.800 -0.048 0.000 2.632 84 G HA2 0.166 4.123 3.960 -0.004 0.000 0.292 84 G HA3 0.166 4.123 3.960 -0.004 0.000 0.292 84 G C -1.531 173.345 174.900 -0.040 0.000 1.465 84 G CA -0.902 44.176 45.100 -0.037 0.000 0.824 84 G HN 0.448 nan 8.290 nan 0.000 0.509 85 K N 0.075 120.459 120.400 -0.027 0.000 2.401 85 K HA 0.421 4.738 4.320 -0.004 0.000 0.278 85 K C 1.287 177.875 176.600 -0.021 0.000 1.018 85 K CA 1.002 57.274 56.287 -0.025 0.000 0.981 85 K CB 1.261 33.752 32.500 -0.016 0.000 0.933 85 K HN 1.553 nan 8.250 nan 0.000 0.477 86 G N 1.193 109.976 108.800 -0.029 0.000 2.241 86 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.244 86 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.244 86 G C 0.169 175.019 174.900 -0.083 0.000 0.998 86 G CA -0.101 44.990 45.100 -0.015 0.000 0.621 86 G HN 0.435 nan 8.290 nan 0.000 0.519 87 V N 3.220 123.051 119.914 -0.139 0.000 2.508 87 V HA 0.383 4.501 4.120 -0.004 0.000 0.281 87 V C -1.303 174.634 176.094 -0.262 0.000 1.041 87 V CA -0.987 61.130 62.300 -0.306 0.000 1.016 87 V CB 1.062 32.779 31.823 -0.177 0.000 0.984 87 V HN 0.185 nan 8.190 nan 0.000 0.478 88 P HA 0.120 nan 4.420 nan 0.000 0.262 88 P C -0.708 176.575 177.300 -0.027 0.000 1.182 88 P CA 0.253 63.316 63.100 -0.063 0.000 0.761 88 P CB 0.393 32.132 31.700 0.066 0.000 0.795 89 V N 0.324 120.172 119.914 -0.110 0.000 2.540 89 V HA 0.806 4.924 4.120 -0.004 0.000 0.302 89 V C -0.142 175.609 176.094 -0.572 0.000 1.035 89 V CA -1.503 60.610 62.300 -0.312 0.000 0.873 89 V CB 1.610 33.312 31.823 -0.202 0.000 0.992 89 V HN 0.562 nan 8.190 nan 0.000 0.428 90 A N 3.806 125.998 122.820 -1.047 0.000 2.396 90 A HA 0.701 5.018 4.320 -0.004 0.000 0.279 90 A C 1.542 178.812 177.584 -0.522 0.000 1.165 90 A CA 0.225 51.525 52.037 -1.228 0.000 0.824 90 A CB 0.451 18.421 19.000 -1.717 0.000 1.100 90 A HN 1.986 nan 8.150 nan 0.000 0.516 91 A N 3.337 125.981 122.820 -0.293 0.000 1.917 91 A HA -0.167 4.151 4.320 -0.004 0.000 0.219 91 A C 1.731 179.232 177.584 -0.138 0.000 1.182 91 A CA 1.866 53.813 52.037 -0.151 0.000 0.633 91 A CB -0.269 18.695 19.000 -0.060 0.000 0.819 91 A HN 0.783 nan 8.150 nan 0.000 0.448 92 K N -0.549 119.767 120.400 -0.140 0.000 2.410 92 K HA 0.142 4.460 4.320 -0.004 0.000 0.200 92 K C -0.521 176.002 176.600 -0.128 0.000 1.023 92 K CA 0.145 56.374 56.287 -0.096 0.000 1.149 92 K CB 0.183 32.661 32.500 -0.038 0.000 0.859 92 K HN 0.513 nan 8.250 nan 0.000 0.514 93 K N 1.600 121.867 120.400 -0.223 0.000 3.071 93 K HA -0.174 4.143 4.320 -0.004 0.000 0.262 93 K C -0.347 176.158 176.600 -0.158 0.000 0.977 93 K CA 1.223 57.376 56.287 -0.224 0.000 0.721 93 K CB -1.349 31.069 32.500 -0.136 0.000 1.293 93 K HN 0.419 nan 8.250 nan 0.000 0.475 94 D N -0.314 119.986 120.400 -0.168 0.000 2.395 94 D HA 0.038 4.675 4.640 -0.004 0.000 0.213 94 D C 0.501 176.896 176.300 0.158 0.000 1.110 94 D CA -0.113 53.889 54.000 0.004 0.000 0.835 94 D CB -0.083 40.755 40.800 0.064 0.000 0.965 94 D HN 0.524 nan 8.370 nan 0.000 0.505 95 W N -0.781 120.544 121.300 0.041 0.000 3.066 95 W HA 0.676 5.333 4.660 -0.004 0.000 0.330 95 W C -2.299 174.239 176.519 0.031 0.000 1.253 95 W CA -1.321 56.056 57.345 0.055 0.000 1.187 95 W CB 0.882 30.390 29.460 0.080 0.000 1.434 95 W HN -0.255 nan 8.180 nan 0.000 0.572 96 V N 1.701 121.915 119.914 0.500 0.000 2.841 96 V HA 0.779 4.897 4.120 -0.004 0.000 0.310 96 V C -0.426 175.914 176.094 0.409 0.000 1.090 96 V CA -0.490 62.004 62.300 0.323 0.000 0.930 96 V CB 1.522 33.423 31.823 0.130 0.000 1.014 96 V HN 0.941 nan 8.190 nan 0.000 0.425 97 A N 5.586 128.611 122.820 0.342 0.000 2.354 97 A HA 0.681 4.998 4.320 -0.004 0.000 0.269 97 A C 0.267 177.940 177.584 0.148 0.000 1.109 97 A CA -0.156 52.026 52.037 0.242 0.000 0.800 97 A CB 0.667 19.756 19.000 0.149 0.000 1.045 97 A HN 0.982 nan 8.150 nan 0.000 0.489 98 L N 1.390 122.697 121.223 0.141 0.000 2.586 98 L HA 0.217 4.555 4.340 -0.004 0.000 0.204 98 L C 1.005 177.946 176.870 0.117 0.000 1.053 98 L CA 0.856 55.761 54.840 0.109 0.000 0.856 98 L CB 0.041 42.168 42.059 0.113 0.000 1.192 98 L HN 0.851 nan 8.230 nan 0.000 0.484 99 S N -1.223 114.561 115.700 0.141 0.000 2.688 99 S HA 0.840 5.307 4.470 -0.004 0.000 0.275 99 S C -0.641 174.053 174.600 0.158 0.000 1.175 99 S CA -0.206 58.079 58.200 0.142 0.000 0.818 99 S CB 2.114 65.360 63.200 0.077 0.000 1.157 99 S HN 0.107 nan 8.310 nan 0.000 0.482 100 G N 0.148 109.013 108.800 0.109 0.000 2.704 100 G HA2 0.696 4.654 3.960 -0.004 0.000 0.293 100 G HA3 0.696 4.654 3.960 -0.004 0.000 0.293 100 G C -1.571 173.367 174.900 0.063 0.000 1.421 100 G CA -1.029 44.041 45.100 -0.051 0.000 0.870 100 G HN 0.890 nan 8.290 nan 0.000 0.492 101 R N -0.455 120.047 120.500 0.004 0.000 2.740 101 R HA 0.800 5.138 4.340 -0.004 0.000 0.282 101 R C -1.195 175.152 176.300 0.078 0.000 0.969 101 R CA -0.716 55.493 56.100 0.182 0.000 0.918 101 R CB 1.886 32.348 30.300 0.270 0.000 1.175 101 R HN 0.516 nan 8.270 nan 0.000 0.464 102 S N 1.565 117.368 115.700 0.173 0.000 2.501 102 S HA 0.444 4.912 4.470 -0.004 0.000 0.301 102 S C -0.278 174.383 174.600 0.100 0.000 1.096 102 S CA -0.903 57.346 58.200 0.083 0.000 1.063 102 S CB 1.119 64.379 63.200 0.100 0.000 1.042 102 S HN 0.546 nan 8.310 nan 0.000 0.494 103 R N 1.517 122.041 120.500 0.041 0.000 2.641 103 R HA 0.500 4.837 4.340 -0.004 0.000 0.269 103 R C -0.102 176.186 176.300 -0.020 0.000 1.074 103 R CA -0.146 55.966 56.100 0.020 0.000 1.133 103 R CB 0.947 31.252 30.300 0.009 0.000 1.029 103 R HN 0.643 nan 8.270 nan 0.000 0.488 104 V N -1.868 117.997 119.914 -0.083 0.000 3.232 104 V HA 0.515 4.632 4.120 -0.004 0.000 0.303 104 V C -0.883 175.090 176.094 -0.201 0.000 1.311 104 V CA -1.049 61.115 62.300 -0.226 0.000 1.061 104 V CB 2.254 33.839 31.823 -0.397 0.000 1.085 104 V HN 0.333 nan 8.190 nan 0.000 0.447 105 V N 1.884 121.645 119.914 -0.254 0.000 2.409 105 V HA 0.608 4.726 4.120 -0.004 0.000 0.291 105 V C -0.074 175.926 176.094 -0.155 0.000 1.020 105 V CA -0.461 61.712 62.300 -0.211 0.000 0.848 105 V CB 1.470 33.160 31.823 -0.222 0.000 0.990 105 V HN 0.874 nan 8.190 nan 0.000 0.430 106 V N 5.184 125.022 119.914 -0.127 0.000 2.481 106 V HA 0.634 4.751 4.120 -0.004 0.000 0.286 106 V C -0.529 175.585 176.094 0.032 0.000 1.042 106 V CA -0.713 61.522 62.300 -0.109 0.000 0.928 106 V CB 0.691 32.449 31.823 -0.108 0.000 0.986 106 V HN 0.844 nan 8.190 nan 0.000 0.462 107 Y N 0.391 120.618 120.300 -0.121 0.000 2.605 107 Y HA 0.762 5.310 4.550 -0.004 0.000 0.343 107 Y C -0.607 175.303 175.900 0.018 0.000 1.036 107 Y CA -2.165 55.914 58.100 -0.034 0.000 1.065 107 Y CB 1.175 39.633 38.460 -0.003 0.000 1.288 107 Y HN 0.547 nan 8.280 nan 0.000 0.481 108 D N 1.340 121.806 120.400 0.109 0.000 2.352 108 D HA 0.104 4.741 4.640 -0.004 0.000 0.245 108 D C 1.077 177.433 176.300 0.093 0.000 1.224 108 D CA 0.260 54.298 54.000 0.064 0.000 0.879 108 D CB 1.227 42.080 40.800 0.089 0.000 1.057 108 D HN 0.799 nan 8.370 nan 0.000 0.491 109 T N 1.549 116.107 114.554 0.006 0.000 3.072 109 T HA -0.080 4.267 4.350 -0.004 0.000 0.266 109 T C 1.623 176.391 174.700 0.113 0.000 1.127 109 T CA 0.592 62.734 62.100 0.070 0.000 1.107 109 T CB 0.005 68.887 68.868 0.022 0.000 0.910 109 T HN 0.313 nan 8.240 nan 0.000 0.513 110 R N 0.938 121.490 120.500 0.088 0.000 2.115 110 R HA 0.197 4.535 4.340 -0.004 0.000 0.226 110 R C 2.514 178.847 176.300 0.056 0.000 1.100 110 R CA 0.967 57.096 56.100 0.048 0.000 0.980 110 R CB -0.058 30.219 30.300 -0.039 0.000 0.875 110 R HN 0.341 nan 8.270 nan 0.000 0.445 111 K N -0.457 119.990 120.400 0.078 0.000 2.348 111 K HA 0.239 4.557 4.320 -0.004 0.000 0.194 111 K C 0.172 176.841 176.600 0.115 0.000 1.052 111 K CA 0.380 56.715 56.287 0.081 0.000 1.004 111 K CB 0.656 33.200 32.500 0.074 0.000 0.873 111 K HN 0.029 nan 8.250 nan 0.000 0.523 112 L N -0.860 120.473 121.223 0.184 0.000 2.341 112 L HA 0.410 4.748 4.340 -0.004 0.000 0.254 112 L C -0.378 176.653 176.870 0.269 0.000 1.040 112 L CA -0.881 54.087 54.840 0.214 0.000 0.837 112 L CB 1.967 44.186 42.059 0.267 0.000 1.425 112 L HN -0.202 nan 8.230 nan 0.000 0.414 113 S N -1.251 114.549 115.700 0.167 0.000 2.667 113 S HA 0.330 4.798 4.470 -0.004 0.000 0.292 113 S C 0.430 175.006 174.600 -0.039 0.000 1.126 113 S CA -0.499 57.793 58.200 0.153 0.000 0.881 113 S CB 1.680 64.938 63.200 0.097 0.000 1.132 113 S HN 0.656 nan 8.310 nan 0.000 0.492 114 E N 1.490 121.664 120.200 -0.045 0.000 2.085 114 E HA -0.183 4.164 4.350 -0.004 0.000 0.194 114 E C 1.555 178.098 176.600 -0.096 0.000 0.994 114 E CA 1.599 57.903 56.400 -0.160 0.000 0.801 114 E CB -0.329 29.353 29.700 -0.029 0.000 0.743 114 E HN 0.692 nan 8.360 nan 0.000 0.453 115 K N 1.007 121.390 120.400 -0.027 0.000 2.519 115 K HA -0.102 4.215 4.320 -0.004 0.000 0.196 115 K C 0.912 177.514 176.600 0.003 0.000 1.041 115 K CA 1.244 57.526 56.287 -0.008 0.000 0.954 115 K CB 0.063 32.567 32.500 0.007 0.000 0.774 115 K HN -0.011 nan 8.250 nan 0.000 0.480 116 D N 0.161 120.564 120.400 0.006 0.000 2.369 116 D HA 0.132 4.770 4.640 -0.004 0.000 0.211 116 D C 0.179 176.572 176.300 0.156 0.000 1.077 116 D CA 0.038 54.075 54.000 0.061 0.000 0.842 116 D CB 0.318 41.160 40.800 0.069 0.000 0.947 116 D HN 0.201 nan 8.370 nan 0.000 0.509 117 L N 1.206 122.466 121.223 0.061 0.000 2.416 117 L HA 0.203 4.541 4.340 -0.004 0.000 0.262 117 L C 0.950 177.841 176.870 0.035 0.000 1.093 117 L CA -0.792 54.103 54.840 0.092 0.000 0.801 117 L CB 1.030 43.040 42.059 -0.082 0.000 1.191 117 L HN -0.252 nan 8.230 nan 0.000 0.459 118 E N 0.973 121.109 120.200 -0.108 0.000 2.390 118 E HA -0.016 4.331 4.350 -0.004 0.000 0.261 118 E C 0.283 176.798 176.600 -0.142 0.000 1.076 118 E CA -0.061 56.184 56.400 -0.258 0.000 0.905 118 E CB 1.163 30.360 29.700 -0.839 0.000 0.984 118 E HN 0.415 nan 8.360 nan 0.000 0.427 119 K N 0.798 121.137 120.400 -0.101 0.000 2.228 119 K HA -0.039 4.279 4.320 -0.004 0.000 0.202 119 K C 0.547 177.123 176.600 -0.040 0.000 1.051 119 K CA 0.489 56.746 56.287 -0.049 0.000 0.960 119 K CB 0.376 32.857 32.500 -0.032 0.000 0.743 119 K HN 0.239 nan 8.250 nan 0.000 0.458 120 S N -0.585 115.063 115.700 -0.086 0.000 2.536 120 S HA 0.167 4.635 4.470 -0.004 0.000 0.287 120 S C 0.335 174.880 174.600 -0.092 0.000 1.101 120 S CA -0.900 57.258 58.200 -0.070 0.000 0.950 120 S CB 1.902 65.063 63.200 -0.065 0.000 1.056 120 S HN 0.022 nan 8.310 nan 0.000 0.481 121 V N 6.025 125.927 119.914 -0.020 0.000 2.720 121 V HA -0.021 4.097 4.120 -0.004 0.000 0.256 121 V C 1.676 177.869 176.094 0.165 0.000 1.082 121 V CA 1.820 64.201 62.300 0.135 0.000 1.101 121 V CB -0.725 31.127 31.823 0.048 0.000 0.693 121 V HN 0.869 nan 8.190 nan 0.000 0.479 122 L N 0.242 121.433 121.223 -0.054 0.000 2.201 122 L HA -0.077 4.261 4.340 -0.004 0.000 0.212 122 L C 2.108 179.078 176.870 0.166 0.000 1.105 122 L CA 1.096 55.941 54.840 0.008 0.000 0.775 122 L CB -0.698 41.301 42.059 -0.100 0.000 0.913 122 L HN 0.361 nan 8.230 nan 0.000 0.440 123 N N -0.769 117.918 118.700 -0.021 0.000 2.512 123 N HA -0.150 4.587 4.740 -0.004 0.000 0.183 123 N C 1.461 176.870 175.510 -0.168 0.000 1.073 123 N CA 0.923 53.911 53.050 -0.103 0.000 0.911 123 N CB -0.147 38.209 38.487 -0.218 0.000 0.964 123 N HN 0.363 nan 8.380 nan 0.000 0.447 124 Y N 0.742 121.013 120.300 -0.048 0.000 2.457 124 Y HA 0.160 4.707 4.550 -0.004 0.000 0.292 124 Y C 1.646 177.554 175.900 0.013 0.000 1.125 124 Y CA 0.061 58.002 58.100 -0.265 0.000 1.254 124 Y CB -0.186 38.075 38.460 -0.332 0.000 1.012 124 Y HN -0.047 nan 8.280 nan 0.000 0.555 125 A N 0.856 123.802 122.820 0.209 0.000 2.916 125 A HA 0.302 4.619 4.320 -0.004 0.000 0.254 125 A C 0.509 178.240 177.584 0.245 0.000 1.544 125 A CA 0.492 52.620 52.037 0.151 0.000 1.224 125 A CB -1.485 17.538 19.000 0.038 0.000 1.012 125 A HN 0.263 nan 8.150 nan 0.000 0.636 126 T N -5.150 109.537 114.554 0.223 0.000 2.901 126 T HA 0.572 4.919 4.350 -0.004 0.000 0.293 126 T C -2.411 172.036 174.700 -0.421 0.000 1.084 126 T CA -1.773 60.335 62.100 0.013 0.000 1.008 126 T CB 1.754 70.664 68.868 0.070 0.000 1.170 126 T HN -0.092 nan 8.240 nan 0.000 0.509 127 P HA -0.150 nan 4.420 nan 0.000 0.217 127 P C 1.427 178.456 177.300 -0.452 0.000 1.151 127 P CA 1.198 63.694 63.100 -1.007 0.000 0.849 127 P CB 0.093 31.461 31.700 -0.553 0.000 0.787 128 K N -1.475 118.746 120.400 -0.299 0.000 2.286 128 K HA -0.163 4.154 4.320 -0.004 0.000 0.203 128 K C 0.529 176.780 176.600 -0.582 0.000 1.045 128 K CA 1.249 57.306 56.287 -0.383 0.000 0.935 128 K CB -0.346 31.939 32.500 -0.359 0.000 0.737 128 K HN 0.224 nan 8.250 nan 0.000 0.460 129 W N 1.900 123.160 121.300 -0.067 0.000 2.926 129 W HA 0.252 4.912 4.660 -0.001 0.000 0.419 129 W C -0.269 176.290 176.519 0.067 0.000 0.993 129 W CA -0.734 56.640 57.345 0.048 0.000 2.025 129 W CB 0.389 29.949 29.460 0.167 0.000 1.152 129 W HN -0.194 nan 8.180 nan 0.000 0.659 130 K N 2.453 122.913 120.400 0.101 0.000 2.466 130 K HA -0.148 4.169 4.320 -0.004 0.000 0.278 130 K C 0.787 177.481 176.600 0.156 0.000 1.048 130 K CA 0.645 57.042 56.287 0.184 0.000 1.088 130 K CB -0.060 32.504 32.500 0.107 0.000 0.884 130 K HN 0.232 nan 8.250 nan 0.000 0.478 131 N N 2.793 121.601 118.700 0.181 0.000 2.713 131 N HA -0.227 4.510 4.740 -0.004 0.000 0.251 131 N C -0.023 175.581 175.510 0.156 0.000 1.117 131 N CA 1.291 54.421 53.050 0.133 0.000 0.770 131 N CB -0.500 38.037 38.487 0.083 0.000 1.137 131 N HN 0.669 nan 8.380 nan 0.000 0.566 132 R N -0.461 120.180 120.500 0.233 0.000 2.437 132 R HA 0.303 4.640 4.340 -0.004 0.000 0.257 132 R C 0.067 176.607 176.300 0.401 0.000 0.927 132 R CA -0.129 56.151 56.100 0.299 0.000 1.078 132 R CB 0.828 31.297 30.300 0.283 0.000 1.161 132 R HN 0.104 nan 8.270 nan 0.000 0.529 133 I N 0.076 120.844 120.570 0.331 0.000 2.533 133 I HA 0.472 4.639 4.170 -0.004 0.000 0.290 133 I C -0.566 175.658 176.117 0.178 0.000 1.056 133 I CA -0.724 60.683 61.300 0.177 0.000 1.057 133 I CB 1.885 39.923 38.000 0.063 0.000 1.240 133 I HN 0.006 nan 8.210 nan 0.000 0.423 134 G N 5.909 114.797 108.800 0.147 0.000 2.454 134 G HA2 0.662 4.619 3.960 -0.004 0.000 0.329 134 G HA3 0.662 4.619 3.960 -0.004 0.000 0.329 134 G C -1.771 173.235 174.900 0.177 0.000 1.177 134 G CA -0.439 44.796 45.100 0.225 0.000 0.951 134 G HN 0.709 nan 8.290 nan 0.000 0.485 135 Y N -2.024 118.237 120.300 -0.064 0.000 2.670 135 Y HA 0.680 5.228 4.550 -0.005 0.000 0.334 135 Y C -1.202 174.508 175.900 -0.316 0.000 1.185 135 Y CA -1.781 56.176 58.100 -0.239 0.000 1.053 135 Y CB 1.433 39.662 38.460 -0.385 0.000 1.298 135 Y HN 0.424 nan 8.280 nan 0.000 0.459 136 V N 2.734 122.373 119.914 -0.459 0.000 2.327 136 V HA 0.298 4.416 4.120 -0.004 0.000 0.272 136 V C -1.916 173.819 176.094 -0.599 0.000 1.019 136 V CA -1.444 60.589 62.300 -0.446 0.000 0.814 136 V CB 1.147 32.831 31.823 -0.232 0.000 1.040 136 V HN 0.801 nan 8.190 nan 0.000 0.440 137 P HA -0.110 nan 4.420 nan 0.000 0.222 137 P C 1.273 178.571 177.300 -0.003 0.000 1.147 137 P CA 1.348 64.239 63.100 -0.350 0.000 0.790 137 P CB 0.152 31.790 31.700 -0.103 0.000 0.780 138 T N -4.106 110.414 114.554 -0.056 0.000 3.129 138 T HA 0.064 4.412 4.350 -0.004 0.000 0.251 138 T C 1.029 175.762 174.700 0.056 0.000 1.117 138 T CA -0.163 61.945 62.100 0.014 0.000 1.034 138 T CB -0.644 68.210 68.868 -0.022 0.000 0.968 138 T HN 0.070 nan 8.240 nan 0.000 0.526 139 S N 0.331 116.075 115.700 0.073 0.000 2.565 139 S HA 0.493 4.960 4.470 -0.004 0.000 0.276 139 S C 1.729 176.437 174.600 0.180 0.000 1.326 139 S CA -0.163 58.108 58.200 0.118 0.000 1.045 139 S CB 0.855 64.118 63.200 0.106 0.000 0.918 139 S HN 0.373 nan 8.310 nan 0.000 0.505 140 G N 2.772 111.657 108.800 0.142 0.000 2.408 140 G HA2 0.007 3.964 3.960 -0.004 0.000 0.217 140 G HA3 0.007 3.964 3.960 -0.004 0.000 0.217 140 G C 1.523 176.507 174.900 0.139 0.000 1.150 140 G CA 0.645 45.821 45.100 0.127 0.000 0.776 140 G HN 1.036 nan 8.290 nan 0.000 0.542 141 A N 0.113 123.031 122.820 0.163 0.000 2.015 141 A HA 0.156 4.473 4.320 -0.004 0.000 0.219 141 A C 2.076 179.773 177.584 0.187 0.000 1.163 141 A CA 1.214 53.344 52.037 0.155 0.000 0.646 141 A CB -0.439 18.663 19.000 0.171 0.000 0.806 141 A HN 0.358 nan 8.150 nan 0.000 0.448 142 F N -0.029 119.974 119.950 0.089 0.000 2.186 142 F HA -0.069 4.455 4.527 -0.004 0.000 0.299 142 F C 1.749 177.624 175.800 0.124 0.000 1.090 142 F CA 1.348 59.424 58.000 0.126 0.000 1.307 142 F CB -0.218 38.857 39.000 0.126 0.000 1.019 142 F HN 0.207 nan 8.300 nan 0.000 0.489 143 L N 0.535 121.839 121.223 0.136 0.000 2.046 143 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 143 L C 2.349 179.198 176.870 -0.035 0.000 1.077 143 L CA 1.814 56.669 54.840 0.025 0.000 0.747 143 L CB -0.952 41.156 42.059 0.081 0.000 0.896 143 L HN 0.080 nan 8.230 nan 0.000 0.432 144 E N -0.674 119.527 120.200 0.001 0.000 2.110 144 E HA -0.289 4.059 4.350 -0.004 0.000 0.193 144 E C 2.086 178.644 176.600 -0.070 0.000 0.988 144 E CA 1.308 57.698 56.400 -0.016 0.000 0.804 144 E CB 0.023 29.731 29.700 0.013 0.000 0.745 144 E HN 0.555 nan 8.360 nan 0.000 0.458 145 Q N 1.022 120.762 119.800 -0.101 0.000 2.050 145 Q HA -0.157 4.181 4.340 -0.004 0.000 0.202 145 Q C 2.147 177.985 176.000 -0.270 0.000 0.980 145 Q CA 1.373 57.067 55.803 -0.183 0.000 0.840 145 Q CB -0.499 28.146 28.738 -0.155 0.000 0.898 145 Q HN 0.314 nan 8.270 nan 0.000 0.424 146 I N -0.658 119.753 120.570 -0.265 0.000 2.226 146 I HA -0.170 3.997 4.170 -0.004 0.000 0.245 146 I C 1.830 177.852 176.117 -0.159 0.000 1.100 146 I CA 1.189 62.364 61.300 -0.209 0.000 1.374 146 I CB -0.508 37.382 38.000 -0.183 0.000 1.057 146 I HN 0.104 nan 8.210 nan 0.000 0.413 147 V N 1.433 121.277 119.914 -0.116 0.000 2.392 147 V HA -0.298 3.820 4.120 -0.004 0.000 0.249 147 V C 2.794 178.849 176.094 -0.066 0.000 1.059 147 V CA 1.941 64.204 62.300 -0.062 0.000 1.051 147 V CB -1.485 30.322 31.823 -0.027 0.000 0.658 147 V HN 0.639 nan 8.190 nan 0.000 0.455 148 A N -0.470 122.290 122.820 -0.100 0.000 1.929 148 A HA -0.088 4.230 4.320 -0.004 0.000 0.216 148 A C 2.143 179.646 177.584 -0.134 0.000 1.176 148 A CA 1.462 53.438 52.037 -0.102 0.000 0.628 148 A CB -0.443 18.489 19.000 -0.113 0.000 0.816 148 A HN 0.501 nan 8.150 nan 0.000 0.444 149 I N -0.428 120.020 120.570 -0.204 0.000 2.394 149 I HA -0.190 3.977 4.170 -0.004 0.000 0.251 149 I C 2.249 178.290 176.117 -0.127 0.000 1.136 149 I CA 0.831 61.995 61.300 -0.226 0.000 1.425 149 I CB -0.150 37.633 38.000 -0.361 0.000 1.079 149 I HN 0.145 nan 8.210 nan 0.000 0.425 150 V N 0.891 120.753 119.914 -0.087 0.000 2.358 150 V HA -0.257 3.861 4.120 -0.004 0.000 0.246 150 V C 2.345 178.436 176.094 -0.004 0.000 1.047 150 V CA 1.804 64.093 62.300 -0.018 0.000 1.035 150 V CB -0.567 31.274 31.823 0.031 0.000 0.658 150 V HN 0.385 nan 8.190 nan 0.000 0.452 151 K N -0.331 120.060 120.400 -0.015 0.000 2.155 151 K HA 0.011 4.328 4.320 -0.004 0.000 0.203 151 K C 1.984 178.567 176.600 -0.027 0.000 1.052 151 K CA 1.081 57.362 56.287 -0.010 0.000 0.948 151 K CB -0.108 32.387 32.500 -0.008 0.000 0.728 151 K HN 0.354 nan 8.250 nan 0.000 0.448 152 L N 0.195 121.388 121.223 -0.051 0.000 2.307 152 L HA -0.006 4.332 4.340 -0.004 0.000 0.211 152 L C 1.642 178.475 176.870 -0.062 0.000 1.099 152 L CA 0.704 55.508 54.840 -0.061 0.000 0.816 152 L CB 0.215 42.224 42.059 -0.085 0.000 0.952 152 L HN 0.009 nan 8.230 nan 0.000 0.455 153 K N -0.449 119.913 120.400 -0.064 0.000 2.481 153 K HA 0.358 4.676 4.320 -0.004 0.000 0.210 153 K C 0.415 176.997 176.600 -0.030 0.000 1.161 153 K CA 0.651 56.905 56.287 -0.056 0.000 1.023 153 K CB 1.651 34.102 32.500 -0.082 0.000 0.971 153 K HN 0.169 nan 8.250 nan 0.000 0.577 154 G N 1.993 110.783 108.800 -0.016 0.000 2.663 154 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.686 154 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.686 154 G C 0.410 175.326 174.900 0.026 0.000 1.246 154 G CA -0.025 45.081 45.100 0.009 0.000 0.795 154 G HN 0.104 nan 8.290 nan 0.000 0.627 155 E N 0.334 120.575 120.200 0.068 0.000 2.110 155 E HA -0.089 4.258 4.350 -0.004 0.000 0.193 155 E C 2.712 179.345 176.600 0.054 0.000 0.988 155 E CA 1.973 58.431 56.400 0.097 0.000 0.804 155 E CB -0.242 29.576 29.700 0.196 0.000 0.745 155 E HN 1.128 nan 8.360 nan 0.000 0.458 156 A N 1.377 124.224 122.820 0.045 0.000 1.908 156 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 156 A C 2.428 180.035 177.584 0.038 0.000 1.181 156 A CA 2.019 54.078 52.037 0.038 0.000 0.627 156 A CB -0.829 18.189 19.000 0.030 0.000 0.818 156 A HN 0.435 nan 8.150 nan 0.000 0.445 157 A N -0.217 122.618 122.820 0.025 0.000 1.902 157 A HA 0.149 4.466 4.320 -0.004 0.000 0.217 157 A C 2.522 180.135 177.584 0.048 0.000 1.181 157 A CA 2.170 54.220 52.037 0.022 0.000 0.623 157 A CB -1.057 17.930 19.000 -0.022 0.000 0.818 157 A HN 1.114 nan 8.150 nan 0.000 0.443 158 A N -0.866 121.968 122.820 0.023 0.000 1.902 158 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 158 A C 2.084 179.732 177.584 0.107 0.000 1.181 158 A CA 1.763 53.828 52.037 0.048 0.000 0.623 158 A CB -0.524 18.459 19.000 -0.029 0.000 0.818 158 A HN 0.468 nan 8.150 nan 0.000 0.443 159 L N -0.155 121.105 121.223 0.062 0.000 2.093 159 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 159 L C 2.322 179.236 176.870 0.073 0.000 1.085 159 L CA 2.265 57.137 54.840 0.053 0.000 0.755 159 L CB -0.616 41.465 42.059 0.037 0.000 0.904 159 L HN 0.493 nan 8.230 nan 0.000 0.435 160 K N -1.856 118.600 120.400 0.093 0.000 2.026 160 K HA -0.271 4.046 4.320 -0.004 0.000 0.208 160 K C 2.194 178.888 176.600 0.156 0.000 1.048 160 K CA 1.798 58.148 56.287 0.105 0.000 0.929 160 K CB -0.468 32.093 32.500 0.101 0.000 0.713 160 K HN 0.354 nan 8.250 nan 0.000 0.439 161 W N 1.660 122.947 121.300 -0.023 0.000 2.355 161 W HA -0.157 4.501 4.660 -0.005 0.000 0.309 161 W C 1.602 178.095 176.519 -0.043 0.000 1.206 161 W CA 1.404 58.731 57.345 -0.030 0.000 1.284 161 W CB -0.406 29.020 29.460 -0.057 0.000 1.145 161 W HN 0.020 nan 8.180 nan 0.000 0.502 162 L N 0.289 121.517 121.223 0.008 0.000 2.093 162 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 162 L C 2.383 179.155 176.870 -0.164 0.000 1.085 162 L CA 1.506 56.249 54.840 -0.163 0.000 0.755 162 L CB -0.792 41.251 42.059 -0.027 0.000 0.904 162 L HN -0.059 nan 8.230 nan 0.000 0.435 163 K N -0.129 120.224 120.400 -0.078 0.000 2.155 163 K HA -0.040 4.277 4.320 -0.004 0.000 0.203 163 K C 2.162 178.696 176.600 -0.110 0.000 1.052 163 K CA 1.020 57.259 56.287 -0.079 0.000 0.948 163 K CB -0.303 32.178 32.500 -0.032 0.000 0.728 163 K HN 0.342 nan 8.250 nan 0.000 0.448 164 G N 1.533 110.292 108.800 -0.068 0.000 2.404 164 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.215 164 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.215 164 G C 1.486 176.348 174.900 -0.064 0.000 1.174 164 G CA 0.466 45.577 45.100 0.018 0.000 0.780 164 G HN 0.063 nan 8.290 nan 0.000 0.537 165 L N 0.045 121.084 121.223 -0.307 0.000 2.027 165 L HA -0.034 4.303 4.340 -0.004 0.000 0.206 165 L C 2.789 179.462 176.870 -0.328 0.000 1.074 165 L CA 1.531 56.081 54.840 -0.482 0.000 0.745 165 L CB -0.305 41.100 42.059 -1.089 0.000 0.898 165 L HN 0.208 nan 8.230 nan 0.000 0.433 166 K N 0.751 120.986 120.400 -0.274 0.000 2.103 166 K HA -0.256 4.061 4.320 -0.004 0.000 0.207 166 K C 1.928 178.452 176.600 -0.127 0.000 1.048 166 K CA 1.755 57.977 56.287 -0.108 0.000 0.930 166 K CB -0.068 32.375 32.500 -0.095 0.000 0.716 166 K HN 0.172 nan 8.250 nan 0.000 0.444 167 E N -1.142 118.914 120.200 -0.240 0.000 2.072 167 E HA -0.118 4.230 4.350 -0.004 0.000 0.190 167 E C 1.128 177.411 176.600 -0.529 0.000 0.982 167 E CA 1.562 57.685 56.400 -0.462 0.000 0.803 167 E CB -0.098 29.169 29.700 -0.723 0.000 0.755 167 E HN 0.568 nan 8.360 nan 0.000 0.453 168 Y N -1.328 118.977 120.300 0.008 0.000 2.430 168 Y HA 0.413 4.961 4.550 -0.003 0.000 0.254 168 Y C 1.272 177.221 175.900 0.081 0.000 1.088 168 Y CA -0.316 57.813 58.100 0.049 0.000 1.267 168 Y CB 0.495 39.004 38.460 0.080 0.000 1.204 168 Y HN 0.057 nan 8.280 nan 0.000 0.515 169 G N 1.092 110.008 108.800 0.193 0.000 2.588 169 G HA2 0.344 4.302 3.960 -0.004 0.000 0.278 169 G HA3 0.344 4.302 3.960 -0.004 0.000 0.278 169 G C -0.943 174.091 174.900 0.223 0.000 1.307 169 G CA -0.489 44.759 45.100 0.247 0.000 1.016 169 G HN 0.053 nan 8.290 nan 0.000 0.503 170 K N 0.740 121.231 120.400 0.151 0.000 2.578 170 K HA 0.386 4.703 4.320 -0.004 0.000 0.250 170 K C -2.706 173.481 176.600 -0.688 0.000 0.955 170 K CA -1.828 54.332 56.287 -0.212 0.000 0.825 170 K CB 2.758 35.137 32.500 -0.202 0.000 1.151 170 K HN 0.254 nan 8.250 nan 0.000 0.432 171 P HA 0.170 nan 4.420 nan 0.000 0.278 171 P C -1.346 175.352 177.300 -1.005 0.000 1.238 171 P CA -0.242 62.136 63.100 -1.205 0.000 0.794 171 P CB 0.704 31.867 31.700 -0.894 0.000 0.955 172 Y N -0.423 119.577 120.300 -0.500 0.000 2.477 172 Y HA 0.432 4.980 4.550 -0.005 0.000 0.347 172 Y C 1.432 177.159 175.900 -0.288 0.000 0.981 172 Y CA -0.750 57.158 58.100 -0.319 0.000 1.033 172 Y CB 1.762 40.054 38.460 -0.280 0.000 1.245 172 Y HN 0.402 nan 8.280 nan 0.000 0.455 173 A N 1.648 124.433 122.820 -0.058 0.000 1.969 173 A HA 0.035 4.352 4.320 -0.004 0.000 0.218 173 A C 0.552 178.093 177.584 -0.073 0.000 1.169 173 A CA 1.346 53.334 52.037 -0.080 0.000 0.635 173 A CB -0.049 18.917 19.000 -0.057 0.000 0.810 173 A HN 0.428 nan 8.150 nan 0.000 0.445 174 K N -1.183 119.174 120.400 -0.071 0.000 2.477 174 K HA 0.306 4.623 4.320 -0.004 0.000 0.255 174 K C -0.258 176.227 176.600 -0.192 0.000 0.952 174 K CA -0.814 55.413 56.287 -0.100 0.000 0.826 174 K CB 0.997 33.456 32.500 -0.068 0.000 1.331 174 K HN 0.040 nan 8.250 nan 0.000 0.437 175 N N 0.664 119.195 118.700 -0.281 0.000 2.149 175 N HA -0.158 4.579 4.740 -0.004 0.000 0.188 175 N C 1.406 176.554 175.510 -0.602 0.000 1.019 175 N CA 1.830 54.545 53.050 -0.558 0.000 0.857 175 N CB 0.096 37.972 38.487 -1.017 0.000 0.997 175 N HN 0.649 nan 8.380 nan 0.000 0.426 176 S N 0.152 115.611 115.700 -0.401 0.000 2.387 176 S HA -0.033 4.435 4.470 -0.004 0.000 0.226 176 S C 2.227 176.663 174.600 -0.274 0.000 1.026 176 S CA 0.827 58.873 58.200 -0.256 0.000 0.972 176 S CB -0.669 62.493 63.200 -0.064 0.000 0.814 176 S HN 0.023 nan 8.310 nan 0.000 0.477 177 V N 2.746 122.517 119.914 -0.238 0.000 2.343 177 V HA -0.110 4.007 4.120 -0.004 0.000 0.247 177 V C 3.175 178.984 176.094 -0.475 0.000 1.051 177 V CA 1.638 63.789 62.300 -0.248 0.000 1.036 177 V CB -1.602 30.148 31.823 -0.121 0.000 0.654 177 V HN 0.666 nan 8.190 nan 0.000 0.451 178 A N 0.153 122.655 122.820 -0.531 0.000 1.877 178 A HA -0.211 4.107 4.320 -0.004 0.000 0.216 178 A C 2.184 179.419 177.584 -0.583 0.000 1.186 178 A CA 2.179 53.750 52.037 -0.777 0.000 0.620 178 A CB -0.626 18.119 19.000 -0.426 0.000 0.822 178 A HN 0.472 nan 8.150 nan 0.000 0.443 179 L N -0.078 120.885 121.223 -0.432 0.000 2.046 179 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 179 L C 2.343 178.995 176.870 -0.363 0.000 1.077 179 L CA 2.455 57.085 54.840 -0.351 0.000 0.747 179 L CB -0.758 41.093 42.059 -0.346 0.000 0.896 179 L HN 0.518 nan 8.230 nan 0.000 0.432 180 Q N -0.595 118.975 119.800 -0.383 0.000 2.224 180 Q HA -0.059 4.279 4.340 -0.004 0.000 0.203 180 Q C 2.245 178.096 176.000 -0.249 0.000 0.970 180 Q CA 1.246 56.862 55.803 -0.312 0.000 0.865 180 Q CB -0.323 28.262 28.738 -0.254 0.000 0.922 180 Q HN 0.701 nan 8.270 nan 0.000 0.445 181 A N 0.321 122.931 122.820 -0.349 0.000 1.898 181 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 181 A C 2.282 179.761 177.584 -0.175 0.000 1.181 181 A CA 1.246 53.100 52.037 -0.305 0.000 0.620 181 A CB -0.523 18.096 19.000 -0.636 0.000 0.819 181 A HN 0.209 nan 8.150 nan 0.000 0.442 182 V N -0.057 119.746 119.914 -0.185 0.000 2.379 182 V HA -0.164 3.953 4.120 -0.004 0.000 0.245 182 V C 2.546 178.622 176.094 -0.030 0.000 1.044 182 V CA 1.904 64.156 62.300 -0.080 0.000 1.036 182 V CB -0.722 31.058 31.823 -0.073 0.000 0.664 182 V HN 0.455 nan 8.190 nan 0.000 0.453 183 E N 0.857 121.028 120.200 -0.049 0.000 2.118 183 E HA -0.168 4.180 4.350 -0.004 0.000 0.195 183 E C 1.919 178.547 176.600 0.048 0.000 0.992 183 E CA 1.066 57.488 56.400 0.037 0.000 0.804 183 E CB -0.338 29.361 29.700 -0.002 0.000 0.741 183 E HN 0.580 nan 8.360 nan 0.000 0.458 184 N N -0.551 118.144 118.700 -0.007 0.000 2.412 184 N HA -0.002 4.736 4.740 -0.004 0.000 0.184 184 N C 0.870 176.375 175.510 -0.008 0.000 1.101 184 N CA 0.926 53.975 53.050 -0.002 0.000 0.881 184 N CB 0.763 39.240 38.487 -0.017 0.000 0.969 184 N HN 0.231 nan 8.380 nan 0.000 0.459 185 G N 1.811 110.607 108.800 -0.008 0.000 2.149 185 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.235 185 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.235 185 G C 0.472 175.378 174.900 0.011 0.000 1.018 185 G CA 0.414 45.514 45.100 -0.001 0.000 0.728 185 G HN 0.621 nan 8.290 nan 0.000 0.508 186 E N -0.442 119.765 120.200 0.011 0.000 2.465 186 E HA 0.436 4.783 4.350 -0.004 0.000 0.191 186 E C 0.847 177.489 176.600 0.071 0.000 1.053 186 E CA 0.511 56.932 56.400 0.037 0.000 0.869 186 E CB 0.021 29.745 29.700 0.041 0.000 0.977 186 E HN 1.079 nan 8.360 nan 0.000 0.483 187 I N -3.017 117.592 120.570 0.066 0.000 2.746 187 I HA 0.207 4.375 4.170 -0.004 0.000 0.290 187 I C -0.693 175.483 176.117 0.099 0.000 1.600 187 I CA -1.017 60.344 61.300 0.103 0.000 1.019 187 I CB 1.825 39.911 38.000 0.142 0.000 1.426 187 I HN -0.381 nan 8.210 nan 0.000 0.460 188 D N 2.638 123.126 120.400 0.147 0.000 2.117 188 D HA 0.211 4.849 4.640 -0.004 0.000 0.198 188 D C 0.732 177.150 176.300 0.196 0.000 0.982 188 D CA 2.108 56.219 54.000 0.185 0.000 0.828 188 D CB 0.245 41.195 40.800 0.250 0.000 0.967 188 D HN 0.777 nan 8.370 nan 0.000 0.464 189 A N -0.980 121.943 122.820 0.171 0.000 2.583 189 A HA 0.834 5.151 4.320 -0.004 0.000 0.289 189 A C -1.579 175.988 177.584 -0.029 0.000 1.151 189 A CA -0.045 52.029 52.037 0.063 0.000 0.695 189 A CB 1.732 20.734 19.000 0.003 0.000 1.290 189 A HN 0.147 nan 8.150 nan 0.000 0.419 190 A N -0.378 122.374 122.820 -0.114 0.000 2.604 190 A HA 0.634 4.952 4.320 -0.004 0.000 0.295 190 A C -2.116 175.374 177.584 -0.157 0.000 1.067 190 A CA -0.451 51.517 52.037 -0.116 0.000 0.683 190 A CB 0.858 19.784 19.000 -0.123 0.000 1.281 190 A HN 0.999 nan 8.150 nan 0.000 0.407 191 L N 2.368 123.529 121.223 -0.103 0.000 2.264 191 L HA 0.759 5.096 4.340 -0.004 0.000 0.289 191 L C 0.213 177.057 176.870 -0.043 0.000 1.044 191 L CA 0.042 54.850 54.840 -0.054 0.000 0.807 191 L CB 0.263 42.375 42.059 0.088 0.000 1.192 191 L HN 0.755 nan 8.230 nan 0.000 0.425 192 I N -0.454 120.070 120.570 -0.077 0.000 3.464 192 I HA 0.620 4.787 4.170 -0.004 0.000 0.317 192 I C -0.730 175.343 176.117 -0.073 0.000 1.229 192 I CA -1.116 60.112 61.300 -0.120 0.000 0.926 192 I CB 1.894 39.744 38.000 -0.250 0.000 1.341 192 I HN 0.212 nan 8.210 nan 0.000 0.479 193 N N 2.765 121.420 118.700 -0.075 0.000 2.509 193 N HA 0.200 4.937 4.740 -0.004 0.000 0.287 193 N C 0.640 176.069 175.510 -0.135 0.000 1.121 193 N CA -0.392 52.599 53.050 -0.097 0.000 0.977 193 N CB 1.020 39.362 38.487 -0.240 0.000 1.167 193 N HN 0.811 nan 8.380 nan 0.000 0.476 194 N N 2.274 120.967 118.700 -0.012 0.000 2.069 194 N HA -0.261 4.476 4.740 -0.004 0.000 0.191 194 N C 1.518 177.184 175.510 0.260 0.000 1.031 194 N CA 1.800 54.962 53.050 0.187 0.000 0.852 194 N CB -0.751 38.035 38.487 0.498 0.000 1.018 194 N HN 0.757 nan 8.380 nan 0.000 0.423 195 Y N -0.774 119.695 120.300 0.281 0.000 2.315 195 Y HA -0.098 4.450 4.550 -0.004 0.000 0.288 195 Y C 2.002 177.947 175.900 0.075 0.000 1.154 195 Y CA 0.706 58.877 58.100 0.117 0.000 1.229 195 Y CB -1.179 37.203 38.460 -0.129 0.000 0.980 195 Y HN -0.097 nan 8.280 nan 0.000 0.540 196 Y N -1.085 119.098 120.300 -0.195 0.000 2.181 196 Y HA -0.237 4.311 4.550 -0.004 0.000 0.288 196 Y C 2.387 178.322 175.900 0.057 0.000 1.146 196 Y CA 1.610 59.682 58.100 -0.047 0.000 1.164 196 Y CB -0.762 37.595 38.460 -0.173 0.000 0.982 196 Y HN 0.353 nan 8.280 nan 0.000 0.515 197 W N 0.075 121.425 121.300 0.083 0.000 2.409 197 W HA -0.126 4.531 4.660 -0.004 0.000 0.299 197 W C 2.150 178.712 176.519 0.073 0.000 1.203 197 W CA 1.985 59.355 57.345 0.041 0.000 1.298 197 W CB -0.539 28.849 29.460 -0.120 0.000 1.127 197 W HN 0.140 nan 8.180 nan 0.000 0.528 198 H N -0.584 118.662 119.070 0.293 0.000 2.387 198 H HA -0.084 4.470 4.556 -0.004 0.000 0.299 198 H C 2.314 177.692 175.328 0.084 0.000 1.090 198 H CA 2.179 58.333 56.048 0.176 0.000 1.332 198 H CB -0.534 29.308 29.762 0.135 0.000 1.386 198 H HN 0.189 nan 8.280 nan 0.000 0.516 199 A N 0.518 123.451 122.820 0.188 0.000 1.873 199 A HA -0.170 4.147 4.320 -0.004 0.000 0.215 199 A C 2.098 179.745 177.584 0.105 0.000 1.186 199 A CA 1.334 53.476 52.037 0.175 0.000 0.616 199 A CB -0.858 18.224 19.000 0.136 0.000 0.823 199 A HN 0.447 nan 8.150 nan 0.000 0.442 200 F N 1.169 121.044 119.950 -0.125 0.000 2.134 200 F HA -0.076 4.448 4.527 -0.004 0.000 0.299 200 F C 2.480 178.092 175.800 -0.313 0.000 1.097 200 F CA 1.086 58.963 58.000 -0.205 0.000 1.264 200 F CB -0.545 38.303 39.000 -0.252 0.000 1.001 200 F HN 0.238 nan 8.300 nan 0.000 0.479 201 A N 0.429 122.894 122.820 -0.590 0.000 1.930 201 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 201 A C 2.396 179.752 177.584 -0.379 0.000 1.175 201 A CA 1.633 53.242 52.037 -0.713 0.000 0.627 201 A CB -0.846 17.522 19.000 -1.054 0.000 0.815 201 A HN 0.471 nan 8.150 nan 0.000 0.443 202 R N 0.420 120.812 120.500 -0.180 0.000 2.115 202 R HA -0.183 4.154 4.340 -0.004 0.000 0.230 202 R C 2.072 178.299 176.300 -0.122 0.000 1.111 202 R CA 1.797 57.845 56.100 -0.086 0.000 0.976 202 R CB -0.253 30.080 30.300 0.056 0.000 0.870 202 R HN 0.809 nan 8.270 nan 0.000 0.445 203 E N -0.126 119.986 120.200 -0.147 0.000 2.112 203 E HA -0.126 4.221 4.350 -0.004 0.000 0.190 203 E C 1.447 177.923 176.600 -0.206 0.000 0.979 203 E CA 0.661 56.979 56.400 -0.137 0.000 0.814 203 E CB 0.079 29.727 29.700 -0.086 0.000 0.762 203 E HN 0.109 nan 8.360 nan 0.000 0.460 204 K N 0.432 120.615 120.400 -0.361 0.000 2.202 204 K HA 0.179 4.496 4.320 -0.004 0.000 0.201 204 K C 0.721 177.159 176.600 -0.271 0.000 1.051 204 K CA 0.940 57.008 56.287 -0.365 0.000 0.977 204 K CB 0.680 32.807 32.500 -0.621 0.000 0.792 204 K HN 0.286 nan 8.250 nan 0.000 0.469 205 G N 1.104 109.736 108.800 -0.280 0.000 3.438 205 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.684 205 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.684 205 G C 0.263 175.039 174.900 -0.207 0.000 1.192 205 G CA -0.170 44.815 45.100 -0.191 0.000 1.013 205 G HN -0.063 nan 8.290 nan 0.000 0.530 206 V N 2.335 122.154 119.914 -0.158 0.000 2.636 206 V HA -0.219 3.898 4.120 -0.004 0.000 0.258 206 V C 2.547 178.597 176.094 -0.073 0.000 1.092 206 V CA 3.018 65.257 62.300 -0.100 0.000 1.110 206 V CB -0.033 31.807 31.823 0.030 0.000 0.685 206 V HN 0.778 nan 8.190 nan 0.000 0.481 207 Q N -0.358 119.392 119.800 -0.083 0.000 2.297 207 Q HA -0.081 4.257 4.340 -0.004 0.000 0.204 207 Q C 1.679 177.593 176.000 -0.143 0.000 0.962 207 Q CA 1.541 57.295 55.803 -0.081 0.000 0.879 207 Q CB -0.463 28.242 28.738 -0.056 0.000 0.947 207 Q HN 0.820 nan 8.270 nan 0.000 0.462 208 N N 0.083 118.680 118.700 -0.172 0.000 2.353 208 N HA 0.013 4.750 4.740 -0.004 0.000 0.185 208 N C 0.197 175.548 175.510 -0.266 0.000 1.098 208 N CA -0.004 52.927 53.050 -0.199 0.000 0.872 208 N CB 0.794 39.183 38.487 -0.164 0.000 0.970 208 N HN 0.023 nan 8.380 nan 0.000 0.467 209 V N -1.297 118.465 119.914 -0.254 0.000 2.472 209 V HA 0.299 4.416 4.120 -0.004 0.000 0.290 209 V C 0.399 176.393 176.094 -0.167 0.000 1.037 209 V CA -0.556 61.661 62.300 -0.138 0.000 0.908 209 V CB 1.419 33.204 31.823 -0.063 0.000 0.985 209 V HN 0.183 nan 8.190 nan 0.000 0.454 210 H N 2.129 121.281 119.070 0.136 0.000 2.551 210 H HA 0.188 4.742 4.556 -0.004 0.000 0.271 210 H C 0.889 176.256 175.328 0.065 0.000 0.984 210 H CA 0.812 56.913 56.048 0.088 0.000 1.164 210 H CB 0.519 30.318 29.762 0.062 0.000 1.437 210 H HN 0.888 nan 8.280 nan 0.000 0.550 211 T N -0.494 114.207 114.554 0.245 0.000 2.929 211 T HA 0.644 4.991 4.350 -0.004 0.000 0.284 211 T C 0.397 175.116 174.700 0.031 0.000 1.014 211 T CA -0.958 61.221 62.100 0.132 0.000 1.051 211 T CB 2.669 71.703 68.868 0.276 0.000 1.028 211 T HN -0.004 nan 8.240 nan 0.000 0.485 212 R N 0.714 120.851 120.500 -0.606 0.000 2.799 212 R HA 0.547 4.885 4.340 -0.004 0.000 0.270 212 R C -1.062 174.651 176.300 -0.978 0.000 1.010 212 R CA -0.965 54.571 56.100 -0.939 0.000 0.916 212 R CB 1.813 31.672 30.300 -0.735 0.000 1.228 212 R HN 0.685 nan 8.270 nan 0.000 0.469 213 L N 1.591 122.303 121.223 -0.850 0.000 2.309 213 L HA 0.453 4.790 4.340 -0.004 0.000 0.282 213 L C 0.366 177.135 176.870 -0.168 0.000 1.036 213 L CA -0.679 53.832 54.840 -0.548 0.000 0.806 213 L CB 1.323 42.966 42.059 -0.694 0.000 1.220 213 L HN 0.456 nan 8.230 nan 0.000 0.429 214 N N 2.591 121.151 118.700 -0.232 0.000 2.321 214 N HA 0.448 5.185 4.740 -0.004 0.000 0.299 214 N C -1.765 173.495 175.510 -0.418 0.000 1.048 214 N CA -0.371 52.589 53.050 -0.150 0.000 0.836 214 N CB 1.668 40.063 38.487 -0.152 0.000 1.269 214 N HN 0.245 nan 8.380 nan 0.000 0.486 215 F N 2.213 122.173 119.950 0.017 0.000 2.477 215 F HA 0.232 4.756 4.527 -0.004 0.000 0.335 215 F C 1.522 177.328 175.800 0.009 0.000 1.130 215 F CA -0.934 57.077 58.000 0.018 0.000 0.948 215 F CB 1.656 40.675 39.000 0.033 0.000 1.154 215 F HN 0.287 nan 8.300 nan 0.000 0.439 216 V N 1.078 121.072 119.914 0.134 0.000 2.427 216 V HA -0.012 4.105 4.120 -0.004 0.000 0.248 216 V C 1.397 177.555 176.094 0.106 0.000 1.051 216 V CA 0.746 63.099 62.300 0.089 0.000 1.048 216 V CB -1.017 30.837 31.823 0.050 0.000 0.666 216 V HN 0.948 nan 8.190 nan 0.000 0.456 217 R N -1.414 119.158 120.500 0.120 0.000 3.860 217 R HA -0.351 3.987 4.340 -0.004 0.000 0.460 217 R C 0.815 177.194 176.300 0.133 0.000 0.241 217 R CA 1.137 57.300 56.100 0.104 0.000 1.452 217 R CB -1.666 28.691 30.300 0.096 0.000 1.021 217 R HN 0.682 nan 8.270 nan 0.000 0.555 218 H N 2.161 121.232 119.070 0.002 0.000 2.529 218 H HA -0.172 4.382 4.556 -0.004 0.000 0.319 218 H C -0.029 175.290 175.328 -0.015 0.000 1.072 218 H CA 1.548 57.592 56.048 -0.007 0.000 1.126 218 H CB -0.695 29.062 29.762 -0.008 0.000 1.474 218 H HN 0.437 nan 8.280 nan 0.000 0.406 219 R N -1.606 118.877 120.500 -0.028 0.000 3.932 219 R HA -0.248 4.090 4.340 -0.004 0.000 0.318 219 R C 0.275 176.530 176.300 -0.074 0.000 1.219 219 R CA 1.269 57.327 56.100 -0.071 0.000 0.889 219 R CB -2.408 27.818 30.300 -0.123 0.000 1.309 219 R HN 0.736 nan 8.270 nan 0.000 0.537 220 D N 0.377 120.751 120.400 -0.043 0.000 2.378 220 D HA 0.080 4.718 4.640 -0.004 0.000 0.238 220 D C -1.088 175.162 176.300 -0.084 0.000 1.180 220 D CA -1.184 52.782 54.000 -0.057 0.000 0.895 220 D CB 0.795 41.582 40.800 -0.022 0.000 1.192 220 D HN -0.111 nan 8.370 nan 0.000 0.438 221 P HA 0.017 nan 4.420 nan 0.000 0.218 221 P C 1.057 178.259 177.300 -0.163 0.000 1.149 221 P CA 1.132 64.130 63.100 -0.171 0.000 0.817 221 P CB 0.120 31.663 31.700 -0.262 0.000 0.785 222 G N -0.304 108.410 108.800 -0.143 0.000 2.679 222 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.212 222 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.212 222 G C 1.234 176.112 174.900 -0.037 0.000 1.137 222 G CA 0.565 45.610 45.100 -0.091 0.000 0.787 222 G HN 0.326 nan 8.290 nan 0.000 0.534 223 A N -0.074 122.728 122.820 -0.030 0.000 2.337 223 A HA 0.485 4.803 4.320 -0.004 0.000 0.227 223 A C 0.837 178.405 177.584 -0.027 0.000 1.259 223 A CA -0.534 51.505 52.037 0.003 0.000 0.870 223 A CB -0.122 18.887 19.000 0.014 0.000 0.927 223 A HN 0.336 nan 8.150 nan 0.000 0.497 224 L N 1.126 122.320 121.223 -0.049 0.000 2.628 224 L HA 0.141 4.479 4.340 -0.004 0.000 0.274 224 L C -0.408 176.410 176.870 -0.087 0.000 1.209 224 L CA 0.849 55.652 54.840 -0.062 0.000 0.930 224 L CB 0.338 42.357 42.059 -0.067 0.000 1.183 224 L HN 0.065 nan 8.230 nan 0.000 0.492 225 V N 4.913 124.737 119.914 -0.151 0.000 2.459 225 V HA 0.462 4.579 4.120 -0.004 0.000 0.295 225 V C 0.205 176.024 176.094 -0.457 0.000 1.029 225 V CA -0.550 61.560 62.300 -0.316 0.000 0.874 225 V CB 1.838 33.391 31.823 -0.449 0.000 0.985 225 V HN 0.873 nan 8.190 nan 0.000 0.438 226 T N 4.885 119.209 114.554 -0.383 0.000 2.794 226 T HA 0.629 4.977 4.350 -0.004 0.000 0.280 226 T C -0.799 173.668 174.700 -0.388 0.000 0.987 226 T CA -0.158 61.775 62.100 -0.279 0.000 0.993 226 T CB 0.627 69.446 68.868 -0.082 0.000 0.939 226 T HN 0.405 nan 8.240 nan 0.000 0.449 227 Y N 1.177 121.474 120.300 -0.003 0.000 2.453 227 Y HA 0.583 5.131 4.550 -0.004 0.000 0.326 227 Y C 1.063 176.926 175.900 -0.061 0.000 1.186 227 Y CA -0.945 57.148 58.100 -0.012 0.000 1.200 227 Y CB 1.215 39.683 38.460 0.012 0.000 1.247 227 Y HN 0.681 nan 8.280 nan 0.000 0.482 228 S N -0.065 115.694 115.700 0.098 0.000 2.648 228 S HA 0.988 5.455 4.470 -0.004 0.000 0.305 228 S C -0.331 174.264 174.600 -0.007 0.000 1.094 228 S CA -0.233 57.940 58.200 -0.045 0.000 0.983 228 S CB 2.052 65.172 63.200 -0.134 0.000 1.101 228 S HN 1.138 nan 8.310 nan 0.000 0.514 229 G N -0.526 108.228 108.800 -0.076 0.000 2.606 229 G HA2 0.821 4.778 3.960 -0.004 0.000 0.300 229 G HA3 0.821 4.778 3.960 -0.004 0.000 0.300 229 G C -1.406 173.523 174.900 0.047 0.000 1.360 229 G CA -0.347 44.771 45.100 0.031 0.000 0.783 229 G HN 1.468 nan 8.290 nan 0.000 0.484 230 A N -1.636 121.279 122.820 0.159 0.000 2.594 230 A HA 1.107 5.425 4.320 -0.004 0.000 0.291 230 A C -0.478 177.253 177.584 0.246 0.000 1.105 230 A CA 0.161 52.312 52.037 0.190 0.000 0.694 230 A CB 1.457 20.588 19.000 0.219 0.000 1.291 230 A HN 2.549 nan 8.150 nan 0.000 0.410 231 A N -0.476 122.500 122.820 0.261 0.000 2.610 231 A HA 0.718 5.036 4.320 -0.004 0.000 0.291 231 A C -1.457 176.259 177.584 0.221 0.000 1.086 231 A CA -0.394 51.803 52.037 0.266 0.000 0.677 231 A CB 0.897 20.097 19.000 0.334 0.000 1.278 231 A HN 1.579 nan 8.150 nan 0.000 0.414 232 V N 1.091 121.104 119.914 0.165 0.000 2.547 232 V HA 0.439 4.557 4.120 -0.004 0.000 0.299 232 V C -0.464 175.685 176.094 0.092 0.000 1.040 232 V CA -0.579 61.793 62.300 0.120 0.000 0.913 232 V CB 1.354 33.232 31.823 0.091 0.000 0.992 232 V HN 0.720 nan 8.190 nan 0.000 0.449 233 L N 3.835 125.090 121.223 0.053 0.000 2.367 233 L HA 0.287 4.624 4.340 -0.004 0.000 0.275 233 L C 1.559 178.437 176.870 0.012 0.000 1.129 233 L CA 0.562 55.410 54.840 0.015 0.000 0.839 233 L CB 0.265 42.300 42.059 -0.040 0.000 1.133 233 L HN 0.630 nan 8.230 nan 0.000 0.453 234 K N 0.842 121.249 120.400 0.012 0.000 2.280 234 K HA -0.129 4.188 4.320 -0.004 0.000 0.202 234 K C 1.625 178.225 176.600 -0.000 0.000 1.047 234 K CA 1.326 57.620 56.287 0.011 0.000 0.942 234 K CB 0.248 32.755 32.500 0.012 0.000 0.739 234 K HN 0.837 nan 8.250 nan 0.000 0.457 235 S N -0.412 115.281 115.700 -0.013 0.000 2.527 235 S HA -0.006 4.461 4.470 -0.004 0.000 0.222 235 S C 0.831 175.417 174.600 -0.023 0.000 0.985 235 S CA -0.171 58.017 58.200 -0.020 0.000 0.921 235 S CB 0.081 63.261 63.200 -0.033 0.000 0.772 235 S HN 0.152 nan 8.310 nan 0.000 0.529 236 S N 1.216 116.904 115.700 -0.021 0.000 2.558 236 S HA 0.035 4.502 4.470 -0.004 0.000 0.291 236 S C 0.957 175.551 174.600 -0.010 0.000 1.306 236 S CA -0.215 57.973 58.200 -0.020 0.000 1.056 236 S CB 0.391 63.586 63.200 -0.008 0.000 0.836 236 S HN 0.446 nan 8.310 nan 0.000 0.504 237 Q N 2.498 122.291 119.800 -0.011 0.000 2.319 237 Q HA 0.160 4.497 4.340 -0.004 0.000 0.202 237 Q C -0.395 175.606 176.000 0.001 0.000 0.896 237 Q CA 0.391 56.191 55.803 -0.005 0.000 0.942 237 Q CB 0.018 28.752 28.738 -0.006 0.000 1.083 237 Q HN 0.721 nan 8.270 nan 0.000 0.510 238 N N -0.192 118.509 118.700 0.003 0.000 2.679 238 N HA 0.138 4.875 4.740 -0.004 0.000 0.302 238 N C 0.189 175.713 175.510 0.023 0.000 1.941 238 N CA -0.114 52.944 53.050 0.012 0.000 0.875 238 N CB 0.856 39.348 38.487 0.009 0.000 1.278 238 N HN -0.075 nan 8.380 nan 0.000 0.490 239 K N -0.034 120.381 120.400 0.024 0.000 2.283 239 K HA -0.058 4.259 4.320 -0.004 0.000 0.202 239 K C 0.464 177.092 176.600 0.047 0.000 1.048 239 K CA 0.882 57.189 56.287 0.033 0.000 0.948 239 K CB 0.223 32.739 32.500 0.026 0.000 0.742 239 K HN 0.389 nan 8.250 nan 0.000 0.458 240 D N 1.367 121.795 120.400 0.047 0.000 2.084 240 D HA -0.135 4.502 4.640 -0.004 0.000 0.196 240 D C 1.712 178.066 176.300 0.089 0.000 0.985 240 D CA 1.201 55.236 54.000 0.058 0.000 0.826 240 D CB 0.034 40.861 40.800 0.046 0.000 0.978 240 D HN 0.312 nan 8.370 nan 0.000 0.456 241 E N 0.914 121.172 120.200 0.095 0.000 2.106 241 E HA -0.076 4.272 4.350 -0.004 0.000 0.192 241 E C 2.124 178.825 176.600 0.167 0.000 0.984 241 E CA 0.661 57.156 56.400 0.159 0.000 0.806 241 E CB 0.023 29.802 29.700 0.131 0.000 0.750 241 E HN 0.150 nan 8.360 nan 0.000 0.458 242 A N 1.742 124.620 122.820 0.097 0.000 1.898 242 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 242 A C 1.995 179.648 177.584 0.115 0.000 1.181 242 A CA 1.085 53.174 52.037 0.087 0.000 0.620 242 A CB -0.154 18.881 19.000 0.057 0.000 0.819 242 A HN -0.033 nan 8.150 nan 0.000 0.442 243 K N 0.229 120.689 120.400 0.100 0.000 2.097 243 K HA -0.128 4.190 4.320 -0.004 0.000 0.206 243 K C 1.948 178.614 176.600 0.111 0.000 1.049 243 K CA 1.535 57.877 56.287 0.092 0.000 0.933 243 K CB -0.287 32.259 32.500 0.076 0.000 0.717 243 K HN 0.519 nan 8.250 nan 0.000 0.442 244 K N -0.032 120.463 120.400 0.159 0.000 2.002 244 K HA -0.144 4.174 4.320 -0.004 0.000 0.209 244 K C 2.092 178.817 176.600 0.209 0.000 1.048 244 K CA 1.284 57.710 56.287 0.232 0.000 0.930 244 K CB -0.363 32.345 32.500 0.346 0.000 0.714 244 K HN -0.002 nan 8.250 nan 0.000 0.438 245 F N 1.850 121.696 119.950 -0.173 0.000 2.120 245 F HA -0.259 4.266 4.527 -0.004 0.000 0.300 245 F C 1.939 177.600 175.800 -0.231 0.000 1.095 245 F CA 1.271 58.876 58.000 -0.657 0.000 1.249 245 F CB -0.314 38.169 39.000 -0.861 0.000 0.995 245 F HN -0.252 nan 8.300 nan 0.000 0.480 246 V N 0.037 119.861 119.914 -0.149 0.000 2.548 246 V HA -0.220 3.897 4.120 -0.004 0.000 0.249 246 V C 2.677 178.715 176.094 -0.092 0.000 1.055 246 V CA 1.488 63.691 62.300 -0.161 0.000 1.065 246 V CB -1.477 30.343 31.823 -0.003 0.000 0.681 246 V HN 0.456 nan 8.190 nan 0.000 0.462 247 A N -0.423 122.398 122.820 0.001 0.000 1.930 247 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 247 A C 2.086 179.701 177.584 0.051 0.000 1.175 247 A CA 1.791 53.853 52.037 0.041 0.000 0.627 247 A CB -0.641 18.414 19.000 0.091 0.000 0.815 247 A HN 0.523 nan 8.150 nan 0.000 0.443 248 F N 0.559 120.452 119.950 -0.095 0.000 2.146 248 F HA -0.070 4.454 4.527 -0.004 0.000 0.298 248 F C 1.879 177.568 175.800 -0.186 0.000 1.096 248 F CA 1.351 59.305 58.000 -0.076 0.000 1.275 248 F CB -0.196 38.804 39.000 0.000 0.000 1.008 248 F HN 0.125 nan 8.300 nan 0.000 0.480 249 L N -0.175 120.887 121.223 -0.269 0.000 2.042 249 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 249 L C 2.674 179.418 176.870 -0.210 0.000 1.076 249 L CA 1.397 56.030 54.840 -0.345 0.000 0.749 249 L CB -1.172 40.639 42.059 -0.413 0.000 0.893 249 L HN 0.262 nan 8.230 nan 0.000 0.432 250 A N -0.242 122.496 122.820 -0.136 0.000 2.021 250 A HA 0.159 4.477 4.320 -0.004 0.000 0.216 250 A C 1.427 178.960 177.584 -0.085 0.000 1.163 250 A CA 0.726 52.719 52.037 -0.074 0.000 0.676 250 A CB -0.727 18.256 19.000 -0.028 0.000 0.818 250 A HN 0.362 nan 8.150 nan 0.000 0.453 251 G N -1.092 107.634 108.800 -0.122 0.000 2.606 251 G HA2 0.319 4.277 3.960 -0.004 0.000 0.252 251 G HA3 0.319 4.277 3.960 -0.004 0.000 0.252 251 G C 0.627 175.438 174.900 -0.148 0.000 1.206 251 G CA -0.142 44.895 45.100 -0.105 0.000 0.861 251 G HN 0.341 nan 8.290 nan 0.000 0.561 252 K N -0.439 119.921 120.400 -0.067 0.000 2.034 252 K HA -0.197 4.121 4.320 -0.004 0.000 0.214 252 K C 2.289 178.812 176.600 -0.128 0.000 1.051 252 K CA 2.046 58.302 56.287 -0.050 0.000 0.931 252 K CB -0.111 32.398 32.500 0.014 0.000 0.715 252 K HN 0.727 nan 8.250 nan 0.000 0.446 253 E N -0.374 119.721 120.200 -0.175 0.000 2.085 253 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 253 E C 2.039 178.347 176.600 -0.488 0.000 0.994 253 E CA 1.439 57.704 56.400 -0.225 0.000 0.801 253 E CB -0.129 29.507 29.700 -0.107 0.000 0.743 253 E HN 0.442 nan 8.360 nan 0.000 0.453 254 G N 0.014 108.269 108.800 -0.907 0.000 2.403 254 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.216 254 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.216 254 G C 1.479 176.153 174.900 -0.376 0.000 1.154 254 G CA 0.202 44.708 45.100 -0.991 0.000 0.784 254 G HN 0.176 nan 8.290 nan 0.000 0.538 255 Q N 0.059 119.704 119.800 -0.258 0.000 2.230 255 Q HA 0.028 4.365 4.340 -0.004 0.000 0.202 255 Q C 2.655 178.615 176.000 -0.067 0.000 0.963 255 Q CA 0.631 56.364 55.803 -0.116 0.000 0.866 255 Q CB -0.056 28.636 28.738 -0.078 0.000 0.931 255 Q HN 0.438 nan 8.270 nan 0.000 0.452 256 R N 0.081 120.533 120.500 -0.080 0.000 2.119 256 R HA 0.024 4.362 4.340 -0.004 0.000 0.222 256 R C 2.213 178.506 176.300 -0.012 0.000 1.088 256 R CA 0.913 56.993 56.100 -0.033 0.000 0.984 256 R CB -0.149 30.133 30.300 -0.030 0.000 0.884 256 R HN 0.152 nan 8.270 nan 0.000 0.447 257 A N 0.992 123.797 122.820 -0.026 0.000 1.930 257 A HA -0.127 4.190 4.320 -0.004 0.000 0.217 257 A C 2.021 179.631 177.584 0.043 0.000 1.175 257 A CA 0.960 53.015 52.037 0.030 0.000 0.627 257 A CB -0.312 18.734 19.000 0.077 0.000 0.815 257 A HN 0.275 nan 8.150 nan 0.000 0.443 258 L N 0.241 121.481 121.223 0.027 0.000 2.044 258 L HA -0.057 4.281 4.340 -0.004 0.000 0.205 258 L C 2.372 179.286 176.870 0.072 0.000 1.075 258 L CA 2.671 57.542 54.840 0.052 0.000 0.747 258 L CB -0.760 41.329 42.059 0.049 0.000 0.903 258 L HN 0.427 nan 8.230 nan 0.000 0.435 259 T N -3.035 111.559 114.554 0.066 0.000 3.215 259 T HA 0.210 4.558 4.350 -0.004 0.000 0.254 259 T C 1.486 176.295 174.700 0.181 0.000 1.149 259 T CA 0.463 62.634 62.100 0.119 0.000 1.042 259 T CB -0.388 68.522 68.868 0.069 0.000 0.966 259 T HN 0.374 nan 8.240 nan 0.000 0.534 260 A N 0.217 123.106 122.820 0.116 0.000 2.081 260 A HA 0.499 4.817 4.320 -0.004 0.000 0.214 260 A C 2.153 179.803 177.584 0.112 0.000 1.158 260 A CA 0.599 52.672 52.037 0.060 0.000 0.724 260 A CB -0.071 18.946 19.000 0.029 0.000 0.826 260 A HN 0.466 nan 8.150 nan 0.000 0.463 261 V N -1.652 118.381 119.914 0.198 0.000 3.480 261 V HA 0.365 4.483 4.120 -0.004 0.000 0.263 261 V C 0.249 176.520 176.094 0.296 0.000 1.442 261 V CA 0.431 62.864 62.300 0.220 0.000 1.053 261 V CB 0.143 32.017 31.823 0.086 0.000 0.846 261 V HN 0.449 nan 8.190 nan 0.000 0.440 262 R N 0.797 121.425 120.500 0.213 0.000 2.494 262 R HA 0.677 5.015 4.340 -0.004 0.000 0.305 262 R C 0.054 176.202 176.300 -0.254 0.000 0.959 262 R CA 0.331 56.438 56.100 0.012 0.000 0.864 262 R CB 1.678 31.997 30.300 0.031 0.000 1.159 262 R HN 0.150 nan 8.270 nan 0.000 0.446 263 A N 4.409 126.816 122.820 -0.688 0.000 2.958 263 A HA 0.153 4.471 4.320 -0.004 0.000 0.247 263 A C -0.413 176.935 177.584 -0.393 0.000 1.679 263 A CA -0.031 51.443 52.037 -0.938 0.000 1.345 263 A CB -0.604 17.787 19.000 -1.015 0.000 1.013 263 A HN 0.742 nan 8.150 nan 0.000 0.641 264 E N -0.308 119.753 120.200 -0.231 0.000 2.214 264 E HA 0.347 4.695 4.350 -0.004 0.000 0.274 264 E C -1.320 175.238 176.600 -0.070 0.000 0.977 264 E CA -0.719 55.641 56.400 -0.067 0.000 0.827 264 E CB 1.040 30.723 29.700 -0.028 0.000 1.130 264 E HN 0.507 nan 8.360 nan 0.000 0.394 265 Y N 2.196 122.486 120.300 -0.017 0.000 2.480 265 Y HA 0.124 4.671 4.550 -0.004 0.000 0.341 265 Y C -1.927 173.985 175.900 0.020 0.000 1.031 265 Y CA -2.088 56.013 58.100 0.000 0.000 1.295 265 Y CB -0.114 38.349 38.460 0.005 0.000 1.162 265 Y HN 0.269 nan 8.280 nan 0.000 0.523 266 P HA 0.026 nan 4.420 nan 0.000 0.269 266 P C 0.352 177.711 177.300 0.100 0.000 1.209 266 P CA 0.129 63.276 63.100 0.078 0.000 0.776 266 P CB 0.896 32.618 31.700 0.036 0.000 0.876 267 L N 0.540 121.809 121.223 0.077 0.000 2.463 267 L HA 0.108 4.446 4.340 -0.004 0.000 0.219 267 L C 1.215 178.087 176.870 0.003 0.000 1.088 267 L CA 0.247 55.127 54.840 0.068 0.000 0.849 267 L CB -0.229 41.880 42.059 0.083 0.000 1.012 267 L HN 0.467 nan 8.230 nan 0.000 0.468 268 N N 1.218 119.905 118.700 -0.021 0.000 2.475 268 N HA 0.021 4.758 4.740 -0.004 0.000 0.267 268 N C -1.862 173.572 175.510 -0.126 0.000 1.169 268 N CA -1.085 51.916 53.050 -0.080 0.000 0.947 268 N CB 1.790 40.244 38.487 -0.056 0.000 1.061 268 N HN -0.109 nan 8.380 nan 0.000 0.466 269 P HA -0.048 nan 4.420 nan 0.000 0.219 269 P C 0.269 177.427 177.300 -0.237 0.000 1.150 269 P CA 1.214 64.145 63.100 -0.282 0.000 0.814 269 P CB 0.087 31.556 31.700 -0.385 0.000 0.787 270 H N -1.274 117.798 119.070 0.004 0.000 2.566 270 H HA 0.205 4.759 4.556 -0.004 0.000 0.280 270 H C 0.215 175.541 175.328 -0.003 0.000 1.042 270 H CA 0.079 56.127 56.048 -0.000 0.000 1.168 270 H CB -0.586 29.172 29.762 -0.005 0.000 1.340 270 H HN 0.034 nan 8.280 nan 0.000 0.597 271 V N 1.169 121.113 119.914 0.049 0.000 2.555 271 V HA 0.250 4.367 4.120 -0.004 0.000 0.302 271 V C -0.057 176.051 176.094 0.023 0.000 1.038 271 V CA -0.995 61.324 62.300 0.032 0.000 0.887 271 V CB 2.830 34.658 31.823 0.009 0.000 0.991 271 V HN 0.008 nan 8.190 nan 0.000 0.434 272 V N 3.865 123.791 119.914 0.020 0.000 2.495 272 V HA 0.628 4.745 4.120 -0.004 0.000 0.298 272 V C 0.318 176.417 176.094 0.009 0.000 1.031 272 V CA -0.011 62.298 62.300 0.015 0.000 0.871 272 V CB 2.071 33.902 31.823 0.014 0.000 0.988 272 V HN 1.013 nan 8.190 nan 0.000 0.432 273 S N 3.572 119.277 115.700 0.009 0.000 2.593 273 S HA 0.180 4.648 4.470 -0.004 0.000 0.269 273 S C 1.379 175.984 174.600 0.008 0.000 1.334 273 S CA 0.302 58.520 58.200 0.029 0.000 1.015 273 S CB 1.243 64.460 63.200 0.029 0.000 0.912 273 S HN 1.199 nan 8.310 nan 0.000 0.541 274 T N 1.415 115.953 114.554 -0.028 0.000 3.148 274 T HA 0.260 4.607 4.350 -0.004 0.000 0.253 274 T C 0.073 174.557 174.700 -0.360 0.000 1.134 274 T CA 0.131 62.111 62.100 -0.200 0.000 1.051 274 T CB -0.588 68.100 68.868 -0.300 0.000 0.959 274 T HN 0.381 nan 8.240 nan 0.000 0.525 275 F N 1.430 121.347 119.950 -0.056 0.000 2.492 275 F HA 0.468 4.992 4.527 -0.004 0.000 0.327 275 F C 0.546 176.316 175.800 -0.049 0.000 1.079 275 F CA -1.673 56.299 58.000 -0.048 0.000 0.967 275 F CB 1.014 39.909 39.000 -0.175 0.000 1.169 275 F HN -0.168 nan 8.300 nan 0.000 0.472 276 N N 3.602 122.447 118.700 0.243 0.000 3.127 276 N HA 0.111 4.849 4.740 -0.004 0.000 0.317 276 N C -0.930 174.660 175.510 0.134 0.000 1.242 276 N CA 0.281 53.441 53.050 0.184 0.000 1.203 276 N CB -0.328 38.307 38.487 0.246 0.000 1.462 276 N HN 0.383 nan 8.380 nan 0.000 0.546 277 L N 1.127 122.337 121.223 -0.020 0.000 2.282 277 L HA 0.267 4.604 4.340 -0.004 0.000 0.288 277 L C 1.118 177.969 176.870 -0.032 0.000 1.033 277 L CA -0.875 53.860 54.840 -0.175 0.000 0.807 277 L CB 1.068 42.774 42.059 -0.589 0.000 1.209 277 L HN 0.293 nan 8.230 nan 0.000 0.423 278 E N 4.417 124.648 120.200 0.052 0.000 2.392 278 E HA 0.277 4.625 4.350 -0.004 0.000 0.259 278 E C -2.468 174.212 176.600 0.133 0.000 1.108 278 E CA -1.973 54.462 56.400 0.059 0.000 0.916 278 E CB 0.080 29.774 29.700 -0.009 0.000 0.989 278 E HN 0.274 nan 8.360 nan 0.000 0.432 279 P HA -0.049 nan 4.420 nan 0.000 0.264 279 P C 0.784 178.144 177.300 0.100 0.000 1.193 279 P CA 0.205 63.360 63.100 0.092 0.000 0.763 279 P CB 0.737 32.464 31.700 0.044 0.000 0.810 280 I N 3.607 124.265 120.570 0.147 0.000 2.143 280 I HA -0.387 3.781 4.170 -0.004 0.000 0.245 280 I C 1.995 178.094 176.117 -0.030 0.000 1.068 280 I CA 2.155 63.472 61.300 0.028 0.000 1.326 280 I CB -0.275 37.767 38.000 0.068 0.000 1.028 280 I HN 0.407 nan 8.210 nan 0.000 0.412 281 A N -0.046 122.778 122.820 0.007 0.000 2.131 281 A HA -0.226 4.092 4.320 -0.004 0.000 0.220 281 A C 2.142 179.719 177.584 -0.012 0.000 1.158 281 A CA 1.503 53.540 52.037 0.000 0.000 0.665 281 A CB -0.510 18.494 19.000 0.007 0.000 0.795 281 A HN 0.499 nan 8.150 nan 0.000 0.460 282 K N -0.583 119.805 120.400 -0.021 0.000 2.426 282 K HA 0.216 4.533 4.320 -0.004 0.000 0.193 282 K C 1.213 177.779 176.600 -0.056 0.000 1.028 282 K CA 0.140 56.411 56.287 -0.028 0.000 1.047 282 K CB -0.057 32.429 32.500 -0.023 0.000 0.821 282 K HN 0.497 nan 8.250 nan 0.000 0.513 283 L N 0.718 121.886 121.223 -0.093 0.000 2.313 283 L HA -0.048 4.289 4.340 -0.004 0.000 0.214 283 L C 0.090 176.940 176.870 -0.034 0.000 1.119 283 L CA 0.616 55.389 54.840 -0.111 0.000 0.809 283 L CB -0.339 41.590 42.059 -0.218 0.000 0.933 283 L HN 0.261 nan 8.230 nan 0.000 0.449 284 E N -0.337 119.851 120.200 -0.020 0.000 2.389 284 E HA -0.212 4.136 4.350 -0.004 0.000 0.243 284 E C 0.295 176.894 176.600 -0.001 0.000 1.154 284 E CA 0.102 56.505 56.400 0.005 0.000 0.723 284 E CB -1.064 28.660 29.700 0.039 0.000 1.261 284 E HN 0.510 nan 8.360 nan 0.000 0.390 285 A N 1.385 124.197 122.820 -0.014 0.000 2.462 285 A HA 0.372 4.689 4.320 -0.004 0.000 0.243 285 A C -1.457 176.127 177.584 0.001 0.000 1.076 285 A CA -0.853 51.176 52.037 -0.013 0.000 0.773 285 A CB 0.217 19.203 19.000 -0.025 0.000 1.010 285 A HN 0.082 nan 8.150 nan 0.000 0.493 286 P HA 0.159 nan 4.420 nan 0.000 0.274 286 P C -0.802 176.508 177.300 0.017 0.000 1.246 286 P CA -0.244 62.847 63.100 -0.015 0.000 0.795 286 P CB 0.566 32.242 31.700 -0.039 0.000 1.006 287 Q N 0.566 120.371 119.800 0.009 0.000 2.274 287 Q HA 0.517 4.855 4.340 -0.004 0.000 0.256 287 Q C -1.423 174.591 176.000 0.022 0.000 0.927 287 Q CA -0.431 55.388 55.803 0.026 0.000 0.939 287 Q CB 0.749 29.492 28.738 0.008 0.000 1.201 287 Q HN 0.260 nan 8.270 nan 0.000 0.426 288 V N 3.603 123.545 119.914 0.047 0.000 2.971 288 V HA 0.617 4.734 4.120 -0.004 0.000 0.309 288 V C -0.843 175.284 176.094 0.054 0.000 1.130 288 V CA -0.204 62.118 62.300 0.037 0.000 0.964 288 V CB 2.556 34.397 31.823 0.029 0.000 1.029 288 V HN 1.068 nan 8.190 nan 0.000 0.427 289 S N 5.136 120.861 115.700 0.042 0.000 2.593 289 S HA 0.729 5.197 4.470 -0.004 0.000 0.269 289 S C 0.409 175.046 174.600 0.061 0.000 1.334 289 S CA 0.090 58.321 58.200 0.052 0.000 1.015 289 S CB 1.292 64.516 63.200 0.040 0.000 0.912 289 S HN 1.877 nan 8.310 nan 0.000 0.541 290 A N 1.773 124.636 122.820 0.071 0.000 2.492 290 A HA 0.436 4.754 4.320 -0.004 0.000 0.236 290 A C 0.712 178.323 177.584 0.045 0.000 1.078 290 A CA -0.224 51.850 52.037 0.062 0.000 0.773 290 A CB -0.616 18.420 19.000 0.060 0.000 1.023 290 A HN 0.864 nan 8.150 nan 0.000 0.504 291 T N 1.799 116.374 114.554 0.035 0.000 2.832 291 T HA 0.486 4.834 4.350 -0.004 0.000 0.296 291 T C 0.745 175.463 174.700 0.030 0.000 0.968 291 T CA 0.427 62.545 62.100 0.031 0.000 1.107 291 T CB 0.576 69.459 68.868 0.026 0.000 0.916 291 T HN 0.954 nan 8.240 nan 0.000 0.517 292 T N -0.595 113.979 114.554 0.033 0.000 2.936 292 T HA 0.414 4.762 4.350 -0.004 0.000 0.282 292 T C 1.540 176.260 174.700 0.034 0.000 1.003 292 T CA -0.920 61.199 62.100 0.032 0.000 1.005 292 T CB 0.873 69.760 68.868 0.031 0.000 1.097 292 T HN 0.151 nan 8.240 nan 0.000 0.532 293 V N 1.262 121.195 119.914 0.031 0.000 2.343 293 V HA -0.146 3.972 4.120 -0.004 0.000 0.247 293 V C 2.977 179.094 176.094 0.039 0.000 1.051 293 V CA 2.233 64.552 62.300 0.032 0.000 1.036 293 V CB -1.217 30.622 31.823 0.027 0.000 0.654 293 V HN 1.000 nan 8.190 nan 0.000 0.451 294 S N -0.642 115.079 115.700 0.036 0.000 2.402 294 S HA -0.201 4.266 4.470 -0.004 0.000 0.229 294 S C 1.955 176.596 174.600 0.069 0.000 1.021 294 S CA 1.423 59.647 58.200 0.040 0.000 0.974 294 S CB -0.230 62.982 63.200 0.020 0.000 0.800 294 S HN 0.686 nan 8.310 nan 0.000 0.484 295 E N 0.811 121.051 120.200 0.067 0.000 2.150 295 E HA -0.070 4.278 4.350 -0.004 0.000 0.193 295 E C 1.945 178.598 176.600 0.089 0.000 0.985 295 E CA 0.803 57.260 56.400 0.095 0.000 0.814 295 E CB 0.034 29.773 29.700 0.065 0.000 0.752 295 E HN 0.397 nan 8.360 nan 0.000 0.466 296 K N 0.307 120.744 120.400 0.062 0.000 2.296 296 K HA -0.116 4.202 4.320 -0.004 0.000 0.200 296 K C 1.923 178.558 176.600 0.058 0.000 1.048 296 K CA 0.783 57.099 56.287 0.050 0.000 0.966 296 K CB 0.148 32.674 32.500 0.043 0.000 0.754 296 K HN -0.059 nan 8.250 nan 0.000 0.466 297 E N 0.536 120.781 120.200 0.074 0.000 2.112 297 E HA -0.175 4.173 4.350 -0.004 0.000 0.190 297 E C 1.834 178.504 176.600 0.116 0.000 0.979 297 E CA 1.235 57.682 56.400 0.077 0.000 0.814 297 E CB -0.045 29.695 29.700 0.066 0.000 0.762 297 E HN 0.277 nan 8.360 nan 0.000 0.460 298 H N -0.029 119.050 119.070 0.015 0.000 2.299 298 H HA 0.105 4.659 4.556 -0.004 0.000 0.302 298 H C 1.726 177.064 175.328 0.016 0.000 1.078 298 H CA 2.249 58.306 56.048 0.013 0.000 1.323 298 H CB -0.587 29.180 29.762 0.008 0.000 1.381 298 H HN 0.181 nan 8.280 nan 0.000 0.498 299 A N -0.650 122.124 122.820 -0.077 0.000 1.933 299 A HA -0.167 4.150 4.320 -0.004 0.000 0.218 299 A C 2.539 180.088 177.584 -0.058 0.000 1.175 299 A CA 2.086 54.038 52.037 -0.141 0.000 0.628 299 A CB -1.036 17.920 19.000 -0.073 0.000 0.814 299 A HN 0.567 nan 8.150 nan 0.000 0.444 300 T N -0.894 113.661 114.554 0.002 0.000 2.737 300 T HA -0.114 4.234 4.350 -0.004 0.000 0.265 300 T C 2.144 176.859 174.700 0.025 0.000 1.038 300 T CA 1.664 63.781 62.100 0.029 0.000 1.144 300 T CB -0.212 68.682 68.868 0.043 0.000 0.866 300 T HN 0.424 nan 8.240 nan 0.000 0.434 301 R N 0.785 121.304 120.500 0.031 0.000 2.117 301 R HA 0.049 4.386 4.340 -0.004 0.000 0.243 301 R C 2.249 178.558 176.300 0.015 0.000 1.143 301 R CA 1.152 57.276 56.100 0.039 0.000 0.968 301 R CB -0.793 29.556 30.300 0.082 0.000 0.863 301 R HN 0.393 nan 8.270 nan 0.000 0.444 302 L N -0.447 120.755 121.223 -0.035 0.000 2.093 302 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 302 L C 2.175 179.040 176.870 -0.007 0.000 1.085 302 L CA 1.023 55.831 54.840 -0.054 0.000 0.755 302 L CB -0.388 41.578 42.059 -0.155 0.000 0.904 302 L HN 0.232 nan 8.230 nan 0.000 0.435 303 L N -0.328 120.904 121.223 0.016 0.000 2.046 303 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 303 L C 2.587 179.483 176.870 0.044 0.000 1.077 303 L CA 1.476 56.352 54.840 0.061 0.000 0.747 303 L CB -0.415 41.702 42.059 0.097 0.000 0.896 303 L HN 0.320 nan 8.230 nan 0.000 0.432 304 E N -0.522 119.697 120.200 0.032 0.000 2.047 304 E HA -0.257 4.091 4.350 -0.004 0.000 0.191 304 E C 2.188 178.798 176.600 0.017 0.000 0.987 304 E CA 0.988 57.403 56.400 0.024 0.000 0.799 304 E CB -0.168 29.546 29.700 0.024 0.000 0.752 304 E HN 0.533 nan 8.360 nan 0.000 0.449 305 Q N 0.411 120.220 119.800 0.015 0.000 2.096 305 Q HA -0.190 4.148 4.340 -0.004 0.000 0.204 305 Q C 2.291 178.294 176.000 0.004 0.000 0.982 305 Q CA 1.449 57.258 55.803 0.011 0.000 0.850 305 Q CB -0.226 28.520 28.738 0.014 0.000 0.901 305 Q HN 0.274 nan 8.270 nan 0.000 0.422 306 A N -0.300 122.522 122.820 0.003 0.000 1.930 306 A HA 0.034 4.352 4.320 -0.004 0.000 0.217 306 A C 1.721 179.296 177.584 -0.014 0.000 1.175 306 A CA 1.685 53.717 52.037 -0.009 0.000 0.627 306 A CB -0.312 18.683 19.000 -0.009 0.000 0.815 306 A HN 0.536 nan 8.150 nan 0.000 0.443 307 G N -3.005 105.794 108.800 -0.001 0.000 2.227 307 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.168 307 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.168 307 G C 0.831 175.733 174.900 0.003 0.000 1.006 307 G CA 0.390 45.486 45.100 -0.007 0.000 0.684 307 G HN 0.261 nan 8.290 nan 0.000 0.489 308 M N -0.041 119.575 119.600 0.027 0.000 2.216 308 M HA 0.244 4.722 4.480 -0.004 0.000 0.264 308 M C 1.665 177.980 176.300 0.025 0.000 1.080 308 M CA 1.191 56.516 55.300 0.043 0.000 1.153 308 M CB -0.191 32.475 32.600 0.109 0.000 1.356 308 M HN 0.149 nan 8.290 nan 0.000 0.432 309 K N 0.000 120.421 120.400 0.035 0.000 2.780 309 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 309 K CA 0.000 56.302 56.287 0.026 0.000 0.838 309 K CB 0.000 32.520 32.500 0.032 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543