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 2vi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.652 177.584 0.113 0.000 1.274 1 A CA 0.000 52.088 52.037 0.086 0.000 0.836 1 A CB 0.000 19.110 19.000 0.183 0.000 0.831 2 T N 1.718 116.266 114.554 -0.008 0.000 2.837 2 T HA 0.663 5.001 4.350 -0.020 0.000 0.285 2 T C -1.049 173.619 174.700 -0.053 0.000 0.984 2 T CA 0.324 62.422 62.100 -0.003 0.000 1.049 2 T CB 0.064 68.890 68.868 -0.070 0.000 0.947 2 T HN 0.355 nan 8.240 nan 0.000 0.472 3 F N 1.766 121.636 119.950 -0.134 0.000 2.499 3 F HA 0.340 4.859 4.527 -0.014 0.000 0.333 3 F C 0.498 176.187 175.800 -0.185 0.000 1.138 3 F CA -1.108 56.810 58.000 -0.136 0.000 0.945 3 F CB 1.501 40.360 39.000 -0.235 0.000 1.181 3 F HN 0.511 nan 8.300 nan 0.000 0.435 4 E N 4.645 124.845 120.200 0.000 0.000 2.194 4 E HA 0.454 4.792 4.350 -0.020 0.000 0.284 4 E C -0.927 175.653 176.600 -0.032 0.000 1.035 4 E CA -0.289 56.091 56.400 -0.034 0.000 0.836 4 E CB 0.762 30.442 29.700 -0.033 0.000 1.070 4 E HN 0.553 nan 8.360 nan 0.000 0.401 5 I N 5.084 125.631 120.570 -0.037 0.000 2.330 5 I HA 0.247 4.404 4.170 -0.020 0.000 0.289 5 I C -0.760 175.364 176.117 0.012 0.000 1.001 5 I CA -0.879 60.388 61.300 -0.054 0.000 1.193 5 I CB 1.578 39.593 38.000 0.025 0.000 1.345 5 I HN 0.244 nan 8.210 nan 0.000 0.461 6 V N 5.257 125.122 119.914 -0.082 0.000 2.487 6 V HA 0.309 4.417 4.120 -0.020 0.000 0.298 6 V C -0.182 175.935 176.094 0.039 0.000 1.028 6 V CA -0.753 61.543 62.300 -0.007 0.000 0.860 6 V CB 1.913 33.720 31.823 -0.026 0.000 0.991 6 V HN 0.662 nan 8.190 nan 0.000 0.427 7 N N 3.618 122.391 118.700 0.122 0.000 2.558 7 N HA 0.236 4.964 4.740 -0.020 0.000 0.233 7 N C 0.651 176.184 175.510 0.038 0.000 1.038 7 N CA -0.206 52.944 53.050 0.165 0.000 0.934 7 N CB 0.586 39.137 38.487 0.107 0.000 1.175 7 N HN 0.609 nan 8.380 nan 0.000 0.512 8 R N 2.258 122.778 120.500 0.033 0.000 2.317 8 R HA 0.230 4.558 4.340 -0.020 0.000 0.208 8 R C -0.145 176.112 176.300 -0.070 0.000 0.914 8 R CA -0.190 55.904 56.100 -0.010 0.000 1.060 8 R CB -0.191 30.115 30.300 0.010 0.000 1.015 8 R HN 0.517 nan 8.270 nan 0.000 0.498 9 c N 0.514 119.016 118.600 -0.163 0.000 2.700 9 c HA 0.027 4.584 4.570 -0.020 0.000 0.397 9 c C 2.147 176.026 174.090 -0.351 0.000 1.301 9 c CA -0.214 55.865 56.329 -0.416 0.000 2.219 9 c CB 1.369 43.253 42.510 -1.044 0.000 2.699 9 c HN 0.553 nan 8.230 nan 0.000 0.669 10 S N -0.131 115.392 115.700 -0.294 0.000 2.561 10 S HA 0.002 4.460 4.470 -0.020 0.000 0.225 10 S C 0.011 174.598 174.600 -0.022 0.000 0.977 10 S CA 0.303 58.450 58.200 -0.088 0.000 0.926 10 S CB -0.463 62.758 63.200 0.036 0.000 0.769 10 S HN 0.815 nan 8.310 nan 0.000 0.533 11 Y N -0.282 120.030 120.300 0.019 0.000 2.509 11 Y HA 0.751 5.288 4.550 -0.021 0.000 0.341 11 Y C 0.082 175.959 175.900 -0.038 0.000 1.038 11 Y CA -1.543 56.562 58.100 0.008 0.000 1.089 11 Y CB 0.010 38.491 38.460 0.035 0.000 1.241 11 Y HN -0.226 nan 8.280 nan 0.000 0.468 12 T N 2.973 117.580 114.554 0.088 0.000 2.940 12 T HA 0.417 4.755 4.350 -0.020 0.000 0.309 12 T C -0.004 174.645 174.700 -0.086 0.000 1.056 12 T CA -0.200 61.806 62.100 -0.157 0.000 1.137 12 T CB 0.392 69.053 68.868 -0.345 0.000 0.976 12 T HN 0.803 nan 8.240 nan 0.000 0.547 13 V N -0.039 119.713 119.914 -0.270 0.000 3.074 13 V HA 0.686 4.794 4.120 -0.020 0.000 0.314 13 V C -1.340 174.571 176.094 -0.305 0.000 1.117 13 V CA -1.353 60.883 62.300 -0.107 0.000 1.014 13 V CB 2.267 33.985 31.823 -0.175 0.000 1.057 13 V HN 0.912 nan 8.190 nan 0.000 0.438 14 W N 1.966 123.235 121.300 -0.052 0.000 2.299 14 W HA 0.732 5.381 4.660 -0.018 0.000 0.319 14 W C 0.355 176.801 176.519 -0.122 0.000 1.008 14 W CA -0.365 56.949 57.345 -0.053 0.000 1.384 14 W CB 1.799 31.293 29.460 0.057 0.000 1.220 14 W HN 1.036 nan 8.180 nan 0.000 0.402 15 A N 2.849 125.697 122.820 0.047 0.000 2.425 15 A HA 0.654 4.962 4.320 -0.020 0.000 0.242 15 A C -0.101 177.462 177.584 -0.035 0.000 1.077 15 A CA 0.111 52.213 52.037 0.109 0.000 0.781 15 A CB 0.511 19.767 19.000 0.426 0.000 1.020 15 A HN 0.666 nan 8.150 nan 0.000 0.494 16 A N 0.279 122.903 122.820 -0.328 0.000 2.475 16 A HA 0.841 5.149 4.320 -0.020 0.000 0.301 16 A C -0.396 176.815 177.584 -0.622 0.000 1.059 16 A CA 0.055 51.666 52.037 -0.709 0.000 0.710 16 A CB 1.537 19.498 19.000 -1.731 0.000 1.288 16 A HN 2.490 nan 8.150 nan 0.000 0.408 17 A N 0.748 123.370 122.820 -0.329 0.000 2.429 17 A HA 0.834 5.142 4.320 -0.020 0.000 0.289 17 A C -0.556 177.072 177.584 0.072 0.000 1.043 17 A CA 0.182 52.177 52.037 -0.070 0.000 0.722 17 A CB 1.193 20.137 19.000 -0.094 0.000 1.243 17 A HN 2.042 nan 8.150 nan 0.000 0.415 18 S N 1.032 116.898 115.700 0.277 0.000 2.570 18 S HA 0.587 5.045 4.470 -0.020 0.000 0.270 18 S C -0.200 174.520 174.600 0.201 0.000 1.149 18 S CA -0.072 58.262 58.200 0.222 0.000 0.837 18 S CB 1.307 64.697 63.200 0.317 0.000 1.124 18 S HN 0.975 nan 8.310 nan 0.000 0.465 19 K N 1.285 121.679 120.400 -0.010 0.000 2.455 19 K HA 0.535 4.843 4.320 -0.020 0.000 0.206 19 K C 1.101 177.490 176.600 -0.352 0.000 1.027 19 K CA 0.226 56.495 56.287 -0.030 0.000 1.113 19 K CB 0.358 32.849 32.500 -0.016 0.000 0.850 19 K HN 1.151 nan 8.250 nan 0.000 0.503 20 G N 2.491 110.707 108.800 -0.973 0.000 2.358 20 G HA2 -0.310 3.638 3.960 -0.020 0.000 0.224 20 G HA3 -0.310 3.638 3.960 -0.020 0.000 0.224 20 G C 0.495 175.051 174.900 -0.573 0.000 1.073 20 G CA 0.389 44.638 45.100 -1.417 0.000 0.635 20 G HN 0.573 nan 8.290 nan 0.000 0.509 21 D N 0.591 120.798 120.400 -0.321 0.000 2.469 21 D HA 0.662 5.290 4.640 -0.020 0.000 0.215 21 D C 0.623 176.849 176.300 -0.124 0.000 1.154 21 D CA 1.048 54.941 54.000 -0.178 0.000 0.832 21 D CB 0.311 41.041 40.800 -0.117 0.000 1.008 21 D HN 1.570 nan 8.370 nan 0.000 0.506 22 A N -0.140 122.601 122.820 -0.130 0.000 2.599 22 A HA 0.678 4.986 4.320 -0.020 0.000 0.294 22 A C -0.855 176.698 177.584 -0.052 0.000 1.055 22 A CA -0.504 51.490 52.037 -0.070 0.000 0.683 22 A CB 0.806 19.778 19.000 -0.046 0.000 1.278 22 A HN 0.368 nan 8.150 nan 0.000 0.412 23 A N 0.752 123.561 122.820 -0.019 0.000 2.466 23 A HA 0.564 4.872 4.320 -0.020 0.000 0.238 23 A C -0.106 177.484 177.584 0.010 0.000 1.074 23 A CA 0.166 52.207 52.037 0.007 0.000 0.774 23 A CB -0.234 18.775 19.000 0.014 0.000 1.015 23 A HN 0.983 nan 8.150 nan 0.000 0.498 24 L N 2.415 123.650 121.223 0.019 0.000 2.282 24 L HA 0.300 4.627 4.340 -0.020 0.000 0.288 24 L C 0.834 177.694 176.870 -0.016 0.000 1.033 24 L CA -0.345 54.494 54.840 -0.001 0.000 0.807 24 L CB 0.755 42.808 42.059 -0.009 0.000 1.209 24 L HN 1.082 nan 8.230 nan 0.000 0.423 25 D N 2.464 122.855 120.400 -0.014 0.000 3.393 25 D HA -0.324 4.304 4.640 -0.020 0.000 0.178 25 D C 1.039 177.383 176.300 0.073 0.000 1.201 25 D CA 1.593 55.596 54.000 0.005 0.000 1.086 25 D CB 0.012 40.761 40.800 -0.086 0.000 0.568 25 D HN 0.676 nan 8.370 nan 0.000 0.637 26 A N 0.080 123.008 122.820 0.180 0.000 2.168 26 A HA 0.362 4.670 4.320 -0.020 0.000 0.215 26 A C 1.961 179.635 177.584 0.150 0.000 1.152 26 A CA 2.523 54.669 52.037 0.183 0.000 0.716 26 A CB -0.470 18.679 19.000 0.249 0.000 0.794 26 A HN 1.675 nan 8.150 nan 0.000 0.465 27 G N -2.588 106.329 108.800 0.194 0.000 2.299 27 G HA2 0.139 4.087 3.960 -0.020 0.000 0.237 27 G HA3 0.139 4.087 3.960 -0.020 0.000 0.237 27 G C 0.821 175.786 174.900 0.109 0.000 1.027 27 G CA 0.342 45.506 45.100 0.107 0.000 0.619 27 G HN 2.038 nan 8.290 nan 0.000 0.513 28 G N -1.275 107.610 108.800 0.142 0.000 2.579 28 G HA2 0.738 4.686 3.960 -0.020 0.000 0.292 28 G HA3 0.738 4.686 3.960 -0.020 0.000 0.292 28 G C -1.367 173.262 174.900 -0.452 0.000 1.484 28 G CA 0.253 45.318 45.100 -0.059 0.000 0.813 28 G HN 0.700 nan 8.290 nan 0.000 0.515 29 R N -0.087 120.036 120.500 -0.629 0.000 2.634 29 R HA 0.287 4.615 4.340 -0.020 0.000 0.263 29 R C -1.070 174.951 176.300 -0.465 0.000 1.060 29 R CA -0.732 54.887 56.100 -0.801 0.000 0.898 29 R CB 2.012 31.258 30.300 -1.757 0.000 1.253 29 R HN 0.693 nan 8.270 nan 0.000 0.461 30 Q N 3.348 122.908 119.800 -0.400 0.000 2.313 30 Q HA 0.247 4.575 4.340 -0.020 0.000 0.266 30 Q C -1.095 174.608 176.000 -0.495 0.000 0.989 30 Q CA 0.235 55.658 55.803 -0.632 0.000 0.890 30 Q CB 0.670 29.102 28.738 -0.511 0.000 1.200 30 Q HN 0.430 nan 8.270 nan 0.000 0.396 31 L N 4.766 125.695 121.223 -0.489 0.000 2.388 31 L HA 0.393 4.721 4.340 -0.020 0.000 0.267 31 L C -0.492 176.197 176.870 -0.301 0.000 0.995 31 L CA -0.993 53.685 54.840 -0.271 0.000 0.864 31 L CB 1.287 43.297 42.059 -0.082 0.000 1.216 31 L HN 0.667 nan 8.230 nan 0.000 0.430 32 N N 0.894 119.446 118.700 -0.247 0.000 2.326 32 N HA -0.017 4.711 4.740 -0.020 0.000 0.239 32 N C 0.307 175.742 175.510 -0.126 0.000 1.301 32 N CA -0.049 52.888 53.050 -0.189 0.000 0.909 32 N CB 0.688 39.096 38.487 -0.132 0.000 1.156 32 N HN 0.447 nan 8.380 nan 0.000 0.462 33 S N -0.460 115.178 115.700 -0.103 0.000 2.596 33 S HA 0.261 4.719 4.470 -0.020 0.000 0.298 33 S C 1.276 175.843 174.600 -0.055 0.000 1.255 33 S CA 0.789 58.938 58.200 -0.085 0.000 1.083 33 S CB -0.880 62.278 63.200 -0.070 0.000 0.837 33 S HN 0.759 nan 8.310 nan 0.000 0.499 34 G N 3.701 112.476 108.800 -0.041 0.000 2.217 34 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.246 34 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.246 34 G C -0.099 174.794 174.900 -0.011 0.000 0.990 34 G CA 0.205 45.292 45.100 -0.022 0.000 0.627 34 G HN 0.703 nan 8.290 nan 0.000 0.522 35 E N 0.684 120.873 120.200 -0.018 0.000 2.373 35 E HA 0.560 4.898 4.350 -0.020 0.000 0.263 35 E C -0.265 176.356 176.600 0.036 0.000 1.073 35 E CA 0.289 56.686 56.400 -0.005 0.000 0.894 35 E CB 1.016 30.692 29.700 -0.040 0.000 1.008 35 E HN 0.217 nan 8.360 nan 0.000 0.420 36 S N 1.196 116.933 115.700 0.061 0.000 2.526 36 S HA 0.455 4.913 4.470 -0.020 0.000 0.293 36 S C -1.685 173.035 174.600 0.201 0.000 1.092 36 S CA -0.804 57.459 58.200 0.104 0.000 0.980 36 S CB 1.129 64.366 63.200 0.060 0.000 1.048 36 S HN 0.500 nan 8.310 nan 0.000 0.483 37 W N 2.662 123.953 121.300 -0.015 0.000 2.830 37 W HA 0.523 5.168 4.660 -0.026 0.000 0.335 37 W C -1.287 175.233 176.519 0.000 0.000 1.043 37 W CA -0.548 56.790 57.345 -0.012 0.000 1.239 37 W CB 0.922 30.372 29.460 -0.016 0.000 1.378 37 W HN 0.482 nan 8.180 nan 0.000 0.456 38 T N 7.593 122.099 114.554 -0.080 0.000 2.744 38 T HA 0.542 4.880 4.350 -0.020 0.000 0.291 38 T C 0.119 174.548 174.700 -0.451 0.000 0.957 38 T CA -0.323 61.641 62.100 -0.226 0.000 1.002 38 T CB 0.325 69.150 68.868 -0.073 0.000 0.919 38 T HN 0.409 nan 8.240 nan 0.000 0.468 39 I N 0.844 121.106 120.570 -0.514 0.000 2.750 39 I HA 0.661 4.819 4.170 -0.020 0.000 0.308 39 I C -0.521 175.493 176.117 -0.172 0.000 1.016 39 I CA -1.058 59.956 61.300 -0.477 0.000 1.098 39 I CB 1.783 39.337 38.000 -0.744 0.000 1.279 39 I HN 0.291 nan 8.210 nan 0.000 0.454 40 N N 3.266 121.898 118.700 -0.113 0.000 2.392 40 N HA 0.489 5.217 4.740 -0.020 0.000 0.283 40 N C -1.263 174.244 175.510 -0.005 0.000 1.003 40 N CA -0.387 52.654 53.050 -0.015 0.000 0.892 40 N CB 2.738 41.220 38.487 -0.008 0.000 1.193 40 N HN 0.396 nan 8.380 nan 0.000 0.487 41 V N 1.465 121.420 119.914 0.069 0.000 2.495 41 V HA 0.203 4.311 4.120 -0.020 0.000 0.298 41 V C 0.454 176.615 176.094 0.111 0.000 1.031 41 V CA -0.874 61.468 62.300 0.071 0.000 0.871 41 V CB 1.994 33.849 31.823 0.053 0.000 0.988 41 V HN 0.605 nan 8.190 nan 0.000 0.432 42 E N 5.815 126.065 120.200 0.084 0.000 2.414 42 E HA 0.153 4.491 4.350 -0.020 0.000 0.263 42 E C -2.331 174.330 176.600 0.103 0.000 1.000 42 E CA -1.400 55.046 56.400 0.076 0.000 0.914 42 E CB 0.906 30.638 29.700 0.053 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA -0.002 nan 4.420 nan 0.000 0.266 43 P C 0.250 177.597 177.300 0.079 0.000 1.193 43 P CA 1.134 64.287 63.100 0.089 0.000 0.770 43 P CB 0.517 32.251 31.700 0.057 0.000 0.836 44 G N 0.964 109.817 108.800 0.089 0.000 2.179 44 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.260 44 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.260 44 G C 0.328 175.277 174.900 0.081 0.000 0.977 44 G CA 0.141 45.279 45.100 0.064 0.000 0.641 44 G HN 0.621 nan 8.290 nan 0.000 0.533 45 T N 1.019 115.647 114.554 0.125 0.000 2.829 45 T HA 0.352 4.689 4.350 -0.020 0.000 0.293 45 T C 0.314 175.088 174.700 0.124 0.000 0.970 45 T CA 0.744 62.920 62.100 0.126 0.000 1.168 45 T CB 0.784 69.765 68.868 0.188 0.000 0.911 45 T HN 0.500 nan 8.240 nan 0.000 0.535 46 N N 1.576 120.314 118.700 0.063 0.000 2.400 46 N HA 0.490 5.218 4.740 -0.020 0.000 0.288 46 N C 0.699 176.207 175.510 -0.003 0.000 1.024 46 N CA 0.443 53.518 53.050 0.041 0.000 0.894 46 N CB 0.947 39.449 38.487 0.025 0.000 1.173 46 N HN 0.771 nan 8.380 nan 0.000 0.487 47 G N 1.670 110.442 108.800 -0.046 0.000 2.225 47 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.264 47 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.264 47 G C 0.415 175.233 174.900 -0.137 0.000 1.060 47 G CA 0.069 45.119 45.100 -0.083 0.000 0.833 47 G HN 0.849 nan 8.290 nan 0.000 0.498 48 G N -0.686 107.853 108.800 -0.435 0.000 2.503 48 G HA2 0.591 4.539 3.960 -0.020 0.000 0.257 48 G HA3 0.591 4.539 3.960 -0.020 0.000 0.257 48 G C -0.066 174.210 174.900 -1.039 0.000 1.214 48 G CA -0.280 44.368 45.100 -0.754 0.000 0.839 48 G HN 0.506 nan 8.290 nan 0.000 0.559 49 K N 0.360 120.512 120.400 -0.413 0.000 2.502 49 K HA 0.503 4.811 4.320 -0.020 0.000 0.257 49 K C -1.224 175.568 176.600 0.319 0.000 0.938 49 K CA -0.658 55.561 56.287 -0.114 0.000 0.819 49 K CB 2.823 35.251 32.500 -0.119 0.000 1.333 49 K HN 0.343 nan 8.250 nan 0.000 0.434 50 I N 1.940 122.721 120.570 0.350 0.000 2.509 50 I HA 0.570 4.728 4.170 -0.020 0.000 0.293 50 I C -1.215 175.192 176.117 0.485 0.000 1.020 50 I CA -0.605 60.882 61.300 0.312 0.000 1.088 50 I CB 1.287 39.327 38.000 0.068 0.000 1.267 50 I HN 0.738 nan 8.210 nan 0.000 0.430 51 W N 4.741 126.159 121.300 0.197 0.000 3.025 51 W HA 0.875 5.521 4.660 -0.023 0.000 0.343 51 W C -1.631 174.994 176.519 0.177 0.000 1.246 51 W CA -1.099 56.365 57.345 0.199 0.000 1.178 51 W CB 0.805 30.310 29.460 0.075 0.000 1.463 51 W HN 0.534 nan 8.180 nan 0.000 0.578 52 A N 1.967 124.812 122.820 0.042 0.000 2.303 52 A HA 0.911 5.219 4.320 -0.020 0.000 0.317 52 A C -0.617 176.978 177.584 0.018 0.000 1.149 52 A CA -1.053 50.752 52.037 -0.386 0.000 0.822 52 A CB 0.823 19.240 19.000 -0.972 0.000 1.131 52 A HN 0.696 nan 8.150 nan 0.000 0.493 53 R N 0.242 120.771 120.500 0.049 0.000 2.670 53 R HA 0.648 4.975 4.340 -0.020 0.000 0.289 53 R C -0.628 175.823 176.300 0.251 0.000 0.965 53 R CA -0.443 55.772 56.100 0.192 0.000 0.899 53 R CB 2.162 32.596 30.300 0.224 0.000 1.173 53 R HN 0.845 nan 8.270 nan 0.000 0.456 54 T N -1.860 112.798 114.554 0.173 0.000 2.908 54 T HA 0.282 4.619 4.350 -0.020 0.000 0.290 54 T C -0.489 174.251 174.700 0.067 0.000 1.034 54 T CA -0.903 61.314 62.100 0.194 0.000 1.010 54 T CB 1.333 70.239 68.868 0.063 0.000 1.068 54 T HN 0.628 nan 8.240 nan 0.000 0.481 55 D N -0.138 120.334 120.400 0.121 0.000 2.705 55 D HA -0.132 4.496 4.640 -0.020 0.000 0.240 55 D C -0.296 175.824 176.300 -0.301 0.000 1.137 55 D CA 0.291 54.267 54.000 -0.039 0.000 0.677 55 D CB -1.948 38.823 40.800 -0.047 0.000 1.049 55 D HN 0.739 nan 8.370 nan 0.000 0.427 56 c N 0.894 119.027 118.600 -0.777 0.000 2.364 56 c HA 0.651 5.209 4.570 -0.020 0.000 0.356 56 c C 0.339 173.856 174.090 -0.955 0.000 1.201 56 c CA -0.826 54.803 56.329 -1.166 0.000 2.227 56 c CB 0.827 42.164 42.510 -1.955 0.000 2.387 56 c HN 0.432 nan 8.230 nan 0.000 0.546 57 Y N 1.433 121.118 120.300 -1.025 0.000 2.373 57 Y HA 0.728 5.266 4.550 -0.021 0.000 0.336 57 Y C -1.617 173.744 175.900 -0.899 0.000 0.979 57 Y CA -1.160 56.527 58.100 -0.687 0.000 1.080 57 Y CB 0.617 38.853 38.460 -0.374 0.000 1.190 57 Y HN 0.620 nan 8.280 nan 0.000 0.446 58 F N 4.609 123.967 119.950 -0.986 0.000 2.551 58 F HA 0.347 4.858 4.527 -0.027 0.000 0.316 58 F C -0.105 175.179 175.800 -0.859 0.000 1.089 58 F CA -1.050 56.486 58.000 -0.775 0.000 0.915 58 F CB 1.406 40.174 39.000 -0.387 0.000 1.186 58 F HN 0.617 nan 8.300 nan 0.000 0.456 59 D N -0.040 120.128 120.400 -0.388 0.000 2.414 59 D HA 0.070 4.698 4.640 -0.020 0.000 0.259 59 D C 0.508 176.767 176.300 -0.068 0.000 1.269 59 D CA -0.217 53.673 54.000 -0.183 0.000 1.028 59 D CB 0.487 41.260 40.800 -0.046 0.000 1.093 59 D HN 0.381 nan 8.370 nan 0.000 0.545 60 D N -1.373 119.013 120.400 -0.024 0.000 2.264 60 D HA -0.116 4.512 4.640 -0.020 0.000 0.208 60 D C 1.642 177.927 176.300 -0.025 0.000 0.966 60 D CA 1.415 55.406 54.000 -0.015 0.000 0.864 60 D CB -0.303 40.497 40.800 0.000 0.000 0.933 60 D HN 0.453 nan 8.370 nan 0.000 0.499 61 S N -1.017 114.668 115.700 -0.024 0.000 2.593 61 S HA 0.262 4.720 4.470 -0.020 0.000 0.217 61 S C 1.615 176.184 174.600 -0.051 0.000 0.966 61 S CA 0.524 58.706 58.200 -0.029 0.000 0.914 61 S CB 0.294 63.485 63.200 -0.015 0.000 0.776 61 S HN 0.254 nan 8.310 nan 0.000 0.523 62 G N 0.505 109.267 108.800 -0.063 0.000 2.149 62 G HA2 -0.210 3.738 3.960 -0.020 0.000 0.235 62 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.235 62 G C -0.086 174.781 174.900 -0.055 0.000 1.018 62 G CA 0.209 45.225 45.100 -0.139 0.000 0.728 62 G HN 0.971 nan 8.290 nan 0.000 0.508 63 S N -0.629 115.113 115.700 0.069 0.000 2.472 63 S HA 0.934 5.392 4.470 -0.020 0.000 0.303 63 S C 0.672 175.371 174.600 0.166 0.000 1.099 63 S CA 0.856 59.132 58.200 0.128 0.000 1.077 63 S CB 1.759 64.989 63.200 0.049 0.000 1.031 63 S HN 1.947 nan 8.310 nan 0.000 0.487 64 G N 3.190 112.083 108.800 0.156 0.000 2.586 64 G HA2 0.382 4.330 3.960 -0.020 0.000 0.105 64 G HA3 0.382 4.330 3.960 -0.020 0.000 0.105 64 G C -1.641 173.160 174.900 -0.166 0.000 1.129 64 G CA -0.030 45.001 45.100 -0.116 0.000 1.127 64 G HN 1.006 nan 8.290 nan 0.000 0.532 65 I N -0.670 119.633 120.570 -0.445 0.000 2.908 65 I HA 0.611 4.769 4.170 -0.020 0.000 0.300 65 I C -1.347 174.489 176.117 -0.470 0.000 1.385 65 I CA -0.717 60.404 61.300 -0.298 0.000 1.004 65 I CB 1.971 39.876 38.000 -0.159 0.000 1.309 65 I HN 0.737 nan 8.210 nan 0.000 0.449 66 c N 4.594 123.034 118.600 -0.267 0.000 2.802 66 c HA 0.441 4.999 4.570 -0.020 0.000 0.307 66 c C 1.145 175.166 174.090 -0.116 0.000 1.222 66 c CA -0.728 55.455 56.329 -0.243 0.000 1.580 66 c CB 2.171 44.599 42.510 -0.137 0.000 2.119 66 c HN 0.830 nan 8.230 nan 0.000 0.479 67 K N 0.231 120.572 120.400 -0.099 0.000 2.243 67 K HA 0.024 4.332 4.320 -0.020 0.000 0.201 67 K C 0.720 177.310 176.600 -0.016 0.000 1.051 67 K CA 1.047 57.301 56.287 -0.055 0.000 0.970 67 K CB 0.070 32.536 32.500 -0.056 0.000 0.755 67 K HN 0.895 nan 8.250 nan 0.000 0.465 68 T N -3.454 111.108 114.554 0.013 0.000 2.876 68 T HA 0.500 4.838 4.350 -0.020 0.000 0.289 68 T C 0.698 175.470 174.700 0.121 0.000 1.014 68 T CA -0.219 61.912 62.100 0.050 0.000 0.986 68 T CB 1.930 70.828 68.868 0.050 0.000 1.021 68 T HN 0.276 nan 8.240 nan 0.000 0.458 69 G N 1.691 110.576 108.800 0.142 0.000 2.155 69 G HA2 -0.229 3.719 3.960 -0.020 0.000 0.257 69 G HA3 -0.229 3.719 3.960 -0.020 0.000 0.257 69 G C -0.067 175.067 174.900 0.390 0.000 0.983 69 G CA 0.178 45.461 45.100 0.304 0.000 0.676 69 G HN 1.111 nan 8.290 nan 0.000 0.528 70 D N 0.374 120.894 120.400 0.202 0.000 2.488 70 D HA 0.281 4.908 4.640 -0.020 0.000 0.238 70 D C 1.235 177.668 176.300 0.221 0.000 1.138 70 D CA 0.403 54.513 54.000 0.184 0.000 0.873 70 D CB 0.239 41.085 40.800 0.076 0.000 1.183 70 D HN 0.770 nan 8.370 nan 0.000 0.458 71 c N 2.412 121.165 118.600 0.257 0.000 2.288 71 c HA 0.770 5.328 4.570 -0.020 0.000 0.328 71 c C 1.225 175.401 174.090 0.144 0.000 1.071 71 c CA -0.355 56.119 56.329 0.241 0.000 1.594 71 c CB -0.448 42.275 42.510 0.355 0.000 1.700 71 c HN 0.740 nan 8.230 nan 0.000 0.436 72 G N 1.478 110.338 108.800 0.100 0.000 2.225 72 G HA2 0.207 4.155 3.960 -0.020 0.000 0.267 72 G HA3 0.207 4.155 3.960 -0.020 0.000 0.267 72 G C 1.196 176.141 174.900 0.074 0.000 1.024 72 G CA 0.766 45.906 45.100 0.067 0.000 0.784 72 G HN 2.706 nan 8.290 nan 0.000 0.507 73 G N -1.969 106.893 108.800 0.103 0.000 2.153 73 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.252 73 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.252 73 G C 0.320 175.351 174.900 0.217 0.000 0.994 73 G CA 0.655 45.834 45.100 0.130 0.000 0.698 73 G HN 1.378 nan 8.290 nan 0.000 0.521 74 L N -0.313 121.008 121.223 0.162 0.000 2.322 74 L HA 0.532 4.859 4.340 -0.020 0.000 0.279 74 L C 1.708 178.456 176.870 -0.203 0.000 1.036 74 L CA -1.129 53.723 54.840 0.021 0.000 0.807 74 L CB 1.330 43.377 42.059 -0.020 0.000 1.226 74 L HN 0.086 nan 8.230 nan 0.000 0.433 75 L N 2.655 123.430 121.223 -0.748 0.000 2.017 75 L HA -0.039 4.289 4.340 -0.020 0.000 0.208 75 L C 1.175 177.770 176.870 -0.458 0.000 1.073 75 L CA 1.728 55.867 54.840 -1.169 0.000 0.745 75 L CB -0.243 41.112 42.059 -1.174 0.000 0.894 75 L HN 0.490 nan 8.230 nan 0.000 0.432 76 R N 0.015 120.343 120.500 -0.287 0.000 2.408 76 R HA 0.243 4.571 4.340 -0.020 0.000 0.308 76 R C -0.495 175.763 176.300 -0.070 0.000 1.210 76 R CA -0.563 55.452 56.100 -0.143 0.000 1.115 76 R CB -0.136 30.099 30.300 -0.108 0.000 1.127 76 R HN 0.255 nan 8.270 nan 0.000 0.523 77 c N 2.621 121.196 118.600 -0.041 0.000 2.634 77 c HA 0.051 4.608 4.570 -0.020 0.000 0.418 77 c C 1.549 175.663 174.090 0.039 0.000 1.373 77 c CA -0.114 56.236 56.329 0.034 0.000 1.756 77 c CB 0.045 42.605 42.510 0.083 0.000 2.589 77 c HN 0.788 nan 8.230 nan 0.000 0.602 78 K N 1.522 121.944 120.400 0.036 0.000 2.367 78 K HA 0.162 4.470 4.320 -0.020 0.000 0.195 78 K C 0.634 177.208 176.600 -0.043 0.000 1.060 78 K CA 0.113 56.398 56.287 -0.004 0.000 1.022 78 K CB 0.340 32.828 32.500 -0.020 0.000 0.894 78 K HN 0.537 nan 8.250 nan 0.000 0.540 79 R N 0.347 120.848 120.500 0.003 0.000 2.912 79 R HA 0.370 4.698 4.340 -0.020 0.000 0.262 79 R C -0.303 176.039 176.300 0.070 0.000 1.057 79 R CA -0.876 55.165 56.100 -0.098 0.000 0.981 79 R CB 0.292 30.563 30.300 -0.049 0.000 1.201 79 R HN -0.161 nan 8.270 nan 0.000 0.484 80 F N -0.048 119.914 119.950 0.019 0.000 2.485 80 F HA 0.341 4.863 4.527 -0.009 0.000 0.327 80 F C 1.642 177.321 175.800 -0.201 0.000 1.203 80 F CA 0.038 57.905 58.000 -0.222 0.000 1.295 80 F CB 0.075 38.875 39.000 -0.334 0.000 1.191 80 F HN 0.516 nan 8.300 nan 0.000 0.588 81 G N 0.423 109.010 108.800 -0.355 0.000 2.451 81 G HA2 0.424 4.372 3.960 -0.020 0.000 0.303 81 G HA3 0.424 4.372 3.960 -0.020 0.000 0.303 81 G C -0.775 174.032 174.900 -0.155 0.000 1.166 81 G CA -0.978 44.056 45.100 -0.109 0.000 0.884 81 G HN 0.622 nan 8.290 nan 0.000 0.514 82 R N 1.490 121.979 120.500 -0.018 0.000 2.401 82 R HA 0.224 4.552 4.340 -0.020 0.000 0.299 82 R C -2.205 174.057 176.300 -0.064 0.000 1.064 82 R CA -1.010 55.069 56.100 -0.035 0.000 1.000 82 R CB 0.429 30.733 30.300 0.007 0.000 0.973 82 R HN 0.210 nan 8.270 nan 0.000 0.438 83 P HA 0.031 nan 4.420 nan 0.000 0.269 83 P C -2.515 174.765 177.300 -0.033 0.000 1.217 83 P CA -0.838 62.215 63.100 -0.077 0.000 0.783 83 P CB 0.283 31.933 31.700 -0.083 0.000 0.898 84 P HA 0.184 nan 4.420 nan 0.000 0.285 84 P C -1.075 176.224 177.300 -0.001 0.000 1.259 84 P CA -0.123 62.985 63.100 0.012 0.000 0.794 84 P CB 0.643 32.394 31.700 0.085 0.000 0.940 85 T N -1.589 112.939 114.554 -0.043 0.000 3.031 85 T HA 0.311 4.649 4.350 -0.020 0.000 0.305 85 T C -0.189 174.480 174.700 -0.052 0.000 0.985 85 T CA -0.619 61.444 62.100 -0.062 0.000 1.008 85 T CB -0.020 68.709 68.868 -0.232 0.000 1.005 85 T HN 0.196 nan 8.240 nan 0.000 0.444 86 T N 4.679 119.200 114.554 -0.054 0.000 2.888 86 T HA 0.393 4.731 4.350 -0.020 0.000 0.301 86 T C 0.095 174.837 174.700 0.070 0.000 1.001 86 T CA -0.330 61.761 62.100 -0.015 0.000 1.147 86 T CB 0.037 68.802 68.868 -0.172 0.000 0.931 86 T HN 0.543 nan 8.240 nan 0.000 0.541 87 L N 2.425 123.687 121.223 0.064 0.000 2.333 87 L HA 0.623 4.951 4.340 -0.020 0.000 0.280 87 L C 0.290 177.220 176.870 0.100 0.000 1.004 87 L CA -1.192 53.678 54.840 0.050 0.000 0.820 87 L CB 1.502 43.499 42.059 -0.103 0.000 1.247 87 L HN 0.696 nan 8.230 nan 0.000 0.416 88 A N 3.744 126.618 122.820 0.090 0.000 2.269 88 A HA 0.566 4.874 4.320 -0.020 0.000 0.302 88 A C -0.315 177.314 177.584 0.075 0.000 1.266 88 A CA -0.339 51.693 52.037 -0.008 0.000 0.894 88 A CB 0.213 18.928 19.000 -0.473 0.000 1.147 88 A HN 0.759 nan 8.150 nan 0.000 0.537 89 E N 1.302 121.659 120.200 0.261 0.000 2.238 89 E HA 0.676 5.014 4.350 -0.020 0.000 0.267 89 E C -1.393 175.420 176.600 0.355 0.000 0.887 89 E CA -0.434 56.015 56.400 0.083 0.000 0.769 89 E CB 2.132 31.813 29.700 -0.033 0.000 1.187 89 E HN 0.644 nan 8.360 nan 0.000 0.416 90 F N -1.617 118.435 119.950 0.169 0.000 2.665 90 F HA 0.634 5.153 4.527 -0.014 0.000 0.308 90 F C -0.931 174.960 175.800 0.152 0.000 1.112 90 F CA -0.928 57.193 58.000 0.202 0.000 0.972 90 F CB 1.536 40.708 39.000 0.286 0.000 1.295 90 F HN 0.117 nan 8.300 nan 0.000 0.440 91 S N 2.876 118.778 115.700 0.337 0.000 2.594 91 S HA 0.769 5.227 4.470 -0.020 0.000 0.296 91 S C -1.003 173.801 174.600 0.340 0.000 1.124 91 S CA -0.696 57.669 58.200 0.274 0.000 1.011 91 S CB 1.416 64.729 63.200 0.188 0.000 1.016 91 S HN 0.632 nan 8.310 nan 0.000 0.485 92 L N 2.650 124.053 121.223 0.301 0.000 2.334 92 L HA 0.547 4.875 4.340 -0.020 0.000 0.276 92 L C -0.126 176.848 176.870 0.173 0.000 1.014 92 L CA -1.034 53.963 54.840 0.261 0.000 0.815 92 L CB 0.900 43.136 42.059 0.296 0.000 1.268 92 L HN 0.762 nan 8.230 nan 0.000 0.428 93 N N 1.424 120.203 118.700 0.133 0.000 2.696 93 N HA -0.176 4.552 4.740 -0.020 0.000 0.256 93 N C -0.942 174.599 175.510 0.051 0.000 1.031 93 N CA 0.336 53.433 53.050 0.078 0.000 0.730 93 N CB -0.876 37.643 38.487 0.053 0.000 0.894 93 N HN 0.503 nan 8.380 nan 0.000 0.544 94 Q N 0.777 120.655 119.800 0.129 0.000 2.430 94 Q HA 0.214 4.542 4.340 -0.020 0.000 0.245 94 Q C -0.179 175.940 176.000 0.198 0.000 1.021 94 Q CA -0.473 55.391 55.803 0.102 0.000 0.867 94 Q CB 0.180 29.087 28.738 0.281 0.000 1.210 94 Q HN 0.486 nan 8.270 nan 0.000 0.487 95 Y N 0.918 121.292 120.300 0.123 0.000 3.305 95 Y HA -0.328 4.210 4.550 -0.020 0.000 0.212 95 Y C 1.326 177.283 175.900 0.096 0.000 1.248 95 Y CA 0.921 59.080 58.100 0.099 0.000 1.359 95 Y CB -1.836 36.681 38.460 0.094 0.000 1.407 95 Y HN 0.943 nan 8.280 nan 0.000 0.572 96 G N -1.671 107.214 108.800 0.143 0.000 2.175 96 G HA2 -0.267 3.681 3.960 -0.020 0.000 0.244 96 G HA3 -0.267 3.681 3.960 -0.020 0.000 0.244 96 G C 0.178 175.114 174.900 0.062 0.000 0.982 96 G CA 0.275 45.432 45.100 0.094 0.000 0.641 96 G HN 0.259 nan 8.290 nan 0.000 0.527 97 K N 0.384 120.829 120.400 0.075 0.000 2.400 97 K HA 0.652 4.960 4.320 -0.020 0.000 0.246 97 K C -1.170 175.365 176.600 -0.108 0.000 0.995 97 K CA -0.789 55.454 56.287 -0.073 0.000 0.840 97 K CB 1.630 34.015 32.500 -0.192 0.000 1.293 97 K HN 0.083 nan 8.250 nan 0.000 0.445 98 D N 0.373 120.635 120.400 -0.231 0.000 2.228 98 D HA 0.417 5.045 4.640 -0.020 0.000 0.247 98 D C -0.850 175.178 176.300 -0.453 0.000 0.995 98 D CA -0.085 53.848 54.000 -0.111 0.000 0.903 98 D CB 0.822 41.680 40.800 0.097 0.000 1.205 98 D HN 0.222 nan 8.370 nan 0.000 0.459 99 Y N 0.330 120.711 120.300 0.134 0.000 2.373 99 Y HA 0.458 4.996 4.550 -0.021 0.000 0.336 99 Y C 0.032 175.998 175.900 0.110 0.000 0.979 99 Y CA -1.023 57.141 58.100 0.107 0.000 1.080 99 Y CB 1.428 39.951 38.460 0.106 0.000 1.190 99 Y HN 0.215 nan 8.280 nan 0.000 0.446 100 I N 0.228 120.891 120.570 0.155 0.000 2.785 100 I HA 0.953 5.111 4.170 -0.020 0.000 0.302 100 I C -1.527 174.686 176.117 0.160 0.000 1.069 100 I CA -0.813 60.534 61.300 0.077 0.000 1.045 100 I CB 2.680 40.391 38.000 -0.481 0.000 1.236 100 I HN 0.647 nan 8.210 nan 0.000 0.429 101 D N 3.594 124.176 120.400 0.303 0.000 2.639 101 D HA 0.588 5.216 4.640 -0.020 0.000 0.271 101 D C -1.332 175.225 176.300 0.427 0.000 1.254 101 D CA -0.634 53.570 54.000 0.341 0.000 0.810 101 D CB 1.722 42.795 40.800 0.454 0.000 1.351 101 D HN 0.613 nan 8.370 nan 0.000 0.427 102 I N 0.372 121.165 120.570 0.372 0.000 2.493 102 I HA 0.555 4.713 4.170 -0.020 0.000 0.298 102 I C -0.541 175.768 176.117 0.320 0.000 0.998 102 I CA -0.799 60.696 61.300 0.325 0.000 1.137 102 I CB 1.949 40.128 38.000 0.298 0.000 1.310 102 I HN 0.407 nan 8.210 nan 0.000 0.445 103 S N 3.740 119.570 115.700 0.216 0.000 2.521 103 S HA 0.422 4.880 4.470 -0.020 0.000 0.295 103 S C -0.115 174.548 174.600 0.105 0.000 1.098 103 S CA -0.669 57.634 58.200 0.171 0.000 0.999 103 S CB 1.095 64.298 63.200 0.005 0.000 1.034 103 S HN 0.599 nan 8.310 nan 0.000 0.483 104 N N 3.753 122.502 118.700 0.083 0.000 2.214 104 N HA 0.259 4.987 4.740 -0.020 0.000 0.214 104 N C 1.164 176.522 175.510 -0.252 0.000 1.132 104 N CA 0.063 53.079 53.050 -0.056 0.000 0.856 104 N CB 0.103 38.559 38.487 -0.051 0.000 1.020 104 N HN 0.622 nan 8.380 nan 0.000 0.509 105 I N 0.397 120.889 120.570 -0.130 0.000 2.454 105 I HA -0.172 3.986 4.170 -0.020 0.000 0.254 105 I C 1.189 177.206 176.117 -0.166 0.000 1.156 105 I CA 1.129 62.350 61.300 -0.133 0.000 1.433 105 I CB 0.149 38.093 38.000 -0.092 0.000 1.082 105 I HN -0.133 nan 8.210 nan 0.000 0.432 106 K N 1.455 121.751 120.400 -0.173 0.000 2.570 106 K HA 0.338 4.646 4.320 -0.020 0.000 0.210 106 K C 0.470 176.995 176.600 -0.125 0.000 1.048 106 K CA 0.320 56.511 56.287 -0.161 0.000 1.167 106 K CB 0.258 32.634 32.500 -0.206 0.000 0.892 106 K HN 0.355 nan 8.250 nan 0.000 0.480 107 G N 1.527 110.230 108.800 -0.161 0.000 2.725 107 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.220 107 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.220 107 G C -1.133 173.872 174.900 0.176 0.000 1.357 107 G CA -0.671 44.417 45.100 -0.021 0.000 0.866 107 G HN 0.232 nan 8.290 nan 0.000 0.548 108 F N 1.625 121.691 119.950 0.193 0.000 2.561 108 F HA 0.645 5.160 4.527 -0.019 0.000 0.313 108 F C 0.679 176.589 175.800 0.185 0.000 1.126 108 F CA -0.181 57.955 58.000 0.228 0.000 0.918 108 F CB 1.740 40.965 39.000 0.375 0.000 1.199 108 F HN 0.693 nan 8.300 nan 0.000 0.444 109 N N 3.070 121.627 118.700 -0.238 0.000 2.594 109 N HA 0.190 4.917 4.740 -0.020 0.000 0.237 109 N C -1.133 174.234 175.510 -0.238 0.000 1.057 109 N CA 0.369 53.363 53.050 -0.094 0.000 0.883 109 N CB 0.900 39.376 38.487 -0.020 0.000 1.538 109 N HN 0.237 nan 8.380 nan 0.000 0.451 110 V N 2.759 122.350 119.914 -0.539 0.000 2.709 110 V HA 0.517 4.625 4.120 -0.020 0.000 0.308 110 V C -2.549 173.323 176.094 -0.369 0.000 1.062 110 V CA -1.702 60.465 62.300 -0.221 0.000 0.901 110 V CB 2.762 34.560 31.823 -0.043 0.000 1.003 110 V HN 0.093 nan 8.190 nan 0.000 0.425 111 P HA 0.380 nan 4.420 nan 0.000 0.272 111 P C -1.065 176.393 177.300 0.264 0.000 1.223 111 P CA -0.246 63.041 63.100 0.310 0.000 0.784 111 P CB 0.893 32.843 31.700 0.415 0.000 0.923 112 M N -0.241 119.517 119.600 0.264 0.000 2.465 112 M HA 0.489 4.957 4.480 -0.020 0.000 0.284 112 M C -1.355 175.057 176.300 0.186 0.000 1.212 112 M CA -0.796 54.633 55.300 0.217 0.000 0.910 112 M CB 2.560 35.294 32.600 0.223 0.000 1.725 112 M HN 0.066 nan 8.290 nan 0.000 0.477 113 N N 1.517 120.295 118.700 0.131 0.000 2.362 113 N HA 0.564 5.292 4.740 -0.020 0.000 0.298 113 N C -2.261 173.372 175.510 0.205 0.000 1.048 113 N CA -0.234 52.906 53.050 0.150 0.000 0.858 113 N CB 2.024 40.572 38.487 0.102 0.000 1.218 113 N HN 0.712 nan 8.380 nan 0.000 0.488 114 F N 2.521 122.503 119.950 0.054 0.000 2.610 114 F HA 0.479 4.995 4.527 -0.018 0.000 0.355 114 F C -1.224 174.620 175.800 0.074 0.000 1.140 114 F CA -0.890 57.145 58.000 0.058 0.000 1.037 114 F CB 0.576 39.630 39.000 0.089 0.000 1.287 114 F HN 0.204 nan 8.300 nan 0.000 0.457 115 S N 6.987 122.821 115.700 0.223 0.000 2.548 115 S HA 0.635 5.093 4.470 -0.020 0.000 0.286 115 S C -2.833 171.809 174.600 0.070 0.000 1.098 115 S CA -1.320 56.912 58.200 0.052 0.000 0.930 115 S CB 2.804 66.027 63.200 0.039 0.000 1.070 115 S HN 0.416 nan 8.310 nan 0.000 0.480 116 P HA 0.157 nan 4.420 nan 0.000 0.271 116 P C 0.330 177.501 177.300 -0.215 0.000 1.218 116 P CA -0.170 62.782 63.100 -0.247 0.000 0.780 116 P CB 0.447 31.982 31.700 -0.275 0.000 0.901 117 T N -2.571 111.801 114.554 -0.303 0.000 3.069 117 T HA 0.146 4.484 4.350 -0.020 0.000 0.252 117 T C 0.710 175.283 174.700 -0.212 0.000 1.053 117 T CA 0.048 62.022 62.100 -0.209 0.000 0.964 117 T CB -0.641 68.114 68.868 -0.188 0.000 1.005 117 T HN 0.567 nan 8.240 nan 0.000 0.532 118 T N -0.773 113.620 114.554 -0.269 0.000 2.926 118 T HA 0.673 5.011 4.350 -0.020 0.000 0.289 118 T C -0.278 174.309 174.700 -0.189 0.000 1.054 118 T CA -1.215 60.752 62.100 -0.222 0.000 1.015 118 T CB 1.974 70.684 68.868 -0.262 0.000 1.167 118 T HN 0.152 nan 8.240 nan 0.000 0.526 119 R N -0.601 119.812 120.500 -0.144 0.000 2.637 119 R HA 0.542 4.870 4.340 -0.020 0.000 0.269 119 R C 1.292 177.525 176.300 -0.111 0.000 1.089 119 R CA 0.563 56.596 56.100 -0.112 0.000 1.177 119 R CB 0.349 30.598 30.300 -0.085 0.000 1.091 119 R HN 1.178 nan 8.270 nan 0.000 0.540 120 G N -0.575 108.173 108.800 -0.087 0.000 2.184 120 G HA2 -0.230 3.717 3.960 -0.020 0.000 0.206 120 G HA3 -0.230 3.717 3.960 -0.020 0.000 0.206 120 G C -0.160 174.698 174.900 -0.071 0.000 0.995 120 G CA -0.263 44.792 45.100 -0.075 0.000 0.651 120 G HN 0.853 nan 8.290 nan 0.000 0.511 121 c N -1.210 117.345 118.600 -0.076 0.000 3.295 121 c HA 0.896 5.454 4.570 -0.020 0.000 0.341 121 c C 0.038 174.093 174.090 -0.059 0.000 1.418 121 c CA -0.674 55.617 56.329 -0.063 0.000 1.240 121 c CB 1.062 43.531 42.510 -0.068 0.000 1.562 121 c HN 1.164 nan 8.230 nan 0.000 0.457 122 R N 1.384 121.856 120.500 -0.046 0.000 2.596 122 R HA 0.777 5.105 4.340 -0.020 0.000 0.267 122 R C 0.234 176.506 176.300 -0.047 0.000 1.026 122 R CA 0.229 56.306 56.100 -0.038 0.000 1.087 122 R CB 0.714 31.001 30.300 -0.023 0.000 1.132 122 R HN 1.260 nan 8.270 nan 0.000 0.531 123 G N 0.192 108.972 108.800 -0.033 0.000 2.522 123 G HA2 0.485 4.433 3.960 -0.020 0.000 0.304 123 G HA3 0.485 4.433 3.960 -0.020 0.000 0.304 123 G C -1.031 173.868 174.900 -0.002 0.000 1.210 123 G CA -0.885 44.196 45.100 -0.032 0.000 0.960 123 G HN 0.359 nan 8.290 nan 0.000 0.497 124 V N -0.378 119.552 119.914 0.028 0.000 2.864 124 V HA 0.768 4.876 4.120 -0.020 0.000 0.314 124 V C -0.001 176.174 176.094 0.135 0.000 1.073 124 V CA -0.861 61.487 62.300 0.079 0.000 0.956 124 V CB 1.997 33.880 31.823 0.101 0.000 1.023 124 V HN 0.871 nan 8.190 nan 0.000 0.435 125 R N 1.707 122.286 120.500 0.132 0.000 2.626 125 R HA 0.680 5.008 4.340 -0.020 0.000 0.274 125 R C -1.885 174.514 176.300 0.165 0.000 1.031 125 R CA -0.383 55.809 56.100 0.152 0.000 0.898 125 R CB 1.859 32.229 30.300 0.117 0.000 1.222 125 R HN 0.796 nan 8.270 nan 0.000 0.455 126 c N 3.926 122.657 118.600 0.217 0.000 2.654 126 c HA 0.751 5.309 4.570 -0.020 0.000 0.315 126 c C 0.183 174.471 174.090 0.328 0.000 1.054 126 c CA 0.064 56.547 56.329 0.257 0.000 1.419 126 c CB 0.253 42.962 42.510 0.331 0.000 1.889 126 c HN 0.871 nan 8.230 nan 0.000 0.447 127 A N 3.679 126.638 122.820 0.232 0.000 2.585 127 A HA 0.722 5.030 4.320 -0.020 0.000 0.266 127 A C 0.971 178.659 177.584 0.173 0.000 1.178 127 A CA 0.624 52.805 52.037 0.241 0.000 0.966 127 A CB -0.156 18.951 19.000 0.178 0.000 1.170 127 A HN 1.305 nan 8.150 nan 0.000 0.558 128 A N 0.063 122.933 122.820 0.084 0.000 2.386 128 A HA 0.395 4.703 4.320 -0.020 0.000 0.246 128 A C 0.156 177.715 177.584 -0.041 0.000 1.089 128 A CA 0.148 52.183 52.037 -0.003 0.000 0.790 128 A CB 0.046 18.997 19.000 -0.082 0.000 1.042 128 A HN 0.180 nan 8.150 nan 0.000 0.497 129 D N 1.003 121.385 120.400 -0.032 0.000 2.688 129 D HA 0.212 4.840 4.640 -0.020 0.000 0.228 129 D C 0.946 177.188 176.300 -0.097 0.000 1.116 129 D CA 0.057 54.055 54.000 -0.004 0.000 1.023 129 D CB -0.651 40.176 40.800 0.046 0.000 1.100 129 D HN 0.419 nan 8.370 nan 0.000 0.487 130 I N 0.607 120.951 120.570 -0.377 0.000 2.286 130 I HA -0.254 3.904 4.170 -0.020 0.000 0.248 130 I C 2.126 178.208 176.117 -0.058 0.000 1.115 130 I CA 0.505 61.566 61.300 -0.398 0.000 1.392 130 I CB 0.170 37.535 38.000 -1.059 0.000 1.065 130 I HN 0.190 nan 8.210 nan 0.000 0.418 131 V N 0.868 120.813 119.914 0.052 0.000 2.295 131 V HA -0.212 3.896 4.120 -0.020 0.000 0.246 131 V C 2.596 178.736 176.094 0.077 0.000 1.049 131 V CA 2.165 64.555 62.300 0.150 0.000 1.024 131 V CB -1.449 30.513 31.823 0.231 0.000 0.648 131 V HN 0.562 nan 8.190 nan 0.000 0.447 132 G N -0.905 107.937 108.800 0.070 0.000 2.422 132 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.218 132 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.218 132 G C 1.410 176.327 174.900 0.028 0.000 1.146 132 G CA 0.476 45.604 45.100 0.047 0.000 0.769 132 G HN 0.495 nan 8.290 nan 0.000 0.547 133 Q N -0.619 119.212 119.800 0.052 0.000 2.360 133 Q HA 0.106 4.434 4.340 -0.020 0.000 0.202 133 Q C 0.955 176.914 176.000 -0.068 0.000 0.915 133 Q CA -0.362 55.481 55.803 0.068 0.000 0.943 133 Q CB -0.307 28.539 28.738 0.179 0.000 1.064 133 Q HN 0.387 nan 8.270 nan 0.000 0.511 134 c N 3.688 122.211 118.600 -0.128 0.000 2.538 134 c HA 0.087 4.645 4.570 -0.020 0.000 0.408 134 c C -1.898 171.901 174.090 -0.486 0.000 1.421 134 c CA -1.110 54.962 56.329 -0.428 0.000 1.642 134 c CB -0.133 42.282 42.510 -0.158 0.000 2.553 134 c HN 0.192 nan 8.230 nan 0.000 0.604 135 P HA 0.114 nan 4.420 nan 0.000 0.266 135 P C 0.350 177.542 177.300 -0.180 0.000 1.195 135 P CA 0.667 63.551 63.100 -0.359 0.000 0.768 135 P CB 0.479 32.011 31.700 -0.280 0.000 0.838 136 A N 4.530 127.293 122.820 -0.094 0.000 1.903 136 A HA -0.284 4.024 4.320 -0.020 0.000 0.219 136 A C 1.776 179.336 177.584 -0.039 0.000 1.191 136 A CA 1.851 53.857 52.037 -0.052 0.000 0.638 136 A CB -1.015 17.973 19.000 -0.021 0.000 0.823 136 A HN 0.563 nan 8.150 nan 0.000 0.451 137 K N -0.717 119.689 120.400 0.009 0.000 2.365 137 K HA 0.124 4.432 4.320 -0.020 0.000 0.199 137 K C 1.336 177.862 176.600 -0.123 0.000 1.045 137 K CA 0.723 57.020 56.287 0.016 0.000 0.962 137 K CB -0.166 32.461 32.500 0.213 0.000 0.759 137 K HN 0.501 nan 8.250 nan 0.000 0.469 138 L N 0.590 121.722 121.223 -0.152 0.000 2.567 138 L HA 0.059 4.387 4.340 -0.020 0.000 0.225 138 L C 0.155 176.961 176.870 -0.106 0.000 1.119 138 L CA 0.044 54.775 54.840 -0.183 0.000 0.871 138 L CB 0.029 41.986 42.059 -0.171 0.000 1.036 138 L HN -0.016 nan 8.230 nan 0.000 0.459 139 K N 1.767 122.112 120.400 -0.092 0.000 2.451 139 K HA 0.256 4.564 4.320 -0.020 0.000 0.280 139 K C 0.216 176.785 176.600 -0.051 0.000 1.020 139 K CA -0.264 55.990 56.287 -0.053 0.000 1.008 139 K CB 0.864 33.334 32.500 -0.050 0.000 0.917 139 K HN 0.038 nan 8.250 nan 0.000 0.478 140 A N 5.331 128.137 122.820 -0.024 0.000 2.276 140 A HA 0.279 4.587 4.320 -0.020 0.000 0.300 140 A C -1.763 175.803 177.584 -0.030 0.000 1.235 140 A CA -1.514 50.503 52.037 -0.033 0.000 0.867 140 A CB 0.441 19.434 19.000 -0.013 0.000 1.137 140 A HN 0.525 nan 8.150 nan 0.000 0.527 141 P HA -0.097 nan 4.420 nan 0.000 0.219 141 P C 1.468 178.749 177.300 -0.031 0.000 1.146 141 P CA 1.672 64.751 63.100 -0.034 0.000 0.808 141 P CB 0.313 31.991 31.700 -0.038 0.000 0.779 142 G N -1.530 107.252 108.800 -0.031 0.000 2.813 142 G HA2 0.362 4.310 3.960 -0.020 0.000 0.209 142 G HA3 0.362 4.310 3.960 -0.020 0.000 0.209 142 G C 0.536 175.422 174.900 -0.024 0.000 1.150 142 G CA 0.419 45.500 45.100 -0.031 0.000 0.785 142 G HN 0.574 nan 8.290 nan 0.000 0.535 143 G N -2.082 106.709 108.800 -0.014 0.000 2.592 143 G HA2 0.536 4.484 3.960 -0.020 0.000 0.685 143 G HA3 0.536 4.484 3.960 -0.020 0.000 0.685 143 G C 0.239 175.155 174.900 0.026 0.000 1.278 143 G CA -0.037 45.062 45.100 -0.003 0.000 0.822 143 G HN 2.045 nan 8.290 nan 0.000 0.652 144 G N -1.248 107.589 108.800 0.061 0.000 2.660 144 G HA2 0.284 4.232 3.960 -0.020 0.000 0.247 144 G HA3 0.284 4.232 3.960 -0.020 0.000 0.247 144 G C 0.241 175.229 174.900 0.148 0.000 1.328 144 G CA 0.516 45.696 45.100 0.134 0.000 0.884 144 G HN 2.500 nan 8.290 nan 0.000 0.531 145 c N 1.655 120.403 118.600 0.247 0.000 2.321 145 c HA 0.642 5.200 4.570 -0.020 0.000 0.323 145 c C 0.291 174.568 174.090 0.311 0.000 1.191 145 c CA -1.321 55.157 56.329 0.248 0.000 1.455 145 c CB -0.807 41.886 42.510 0.305 0.000 2.083 145 c HN 0.697 nan 8.230 nan 0.000 0.442 146 N N 3.806 122.601 118.700 0.159 0.000 2.479 146 N HA 0.133 4.861 4.740 -0.020 0.000 0.257 146 N C -0.024 175.591 175.510 0.174 0.000 1.232 146 N CA 0.359 53.465 53.050 0.094 0.000 0.920 146 N CB 0.895 39.353 38.487 -0.049 0.000 1.105 146 N HN 0.785 nan 8.380 nan 0.000 0.444 147 D N -0.384 120.030 120.400 0.023 0.000 2.360 147 D HA 0.073 4.701 4.640 -0.020 0.000 0.242 147 D C 0.547 176.788 176.300 -0.099 0.000 1.184 147 D CA -0.469 53.494 54.000 -0.062 0.000 0.930 147 D CB 0.846 41.541 40.800 -0.175 0.000 1.161 147 D HN 0.410 nan 8.370 nan 0.000 0.447 148 A N 1.195 123.932 122.820 -0.138 0.000 2.015 148 A HA -0.122 4.186 4.320 -0.020 0.000 0.219 148 A C 2.374 179.862 177.584 -0.159 0.000 1.163 148 A CA 1.184 53.001 52.037 -0.367 0.000 0.646 148 A CB -0.986 17.526 19.000 -0.812 0.000 0.806 148 A HN 0.780 nan 8.150 nan 0.000 0.448 149 c N -0.931 117.675 118.600 0.009 0.000 2.432 149 c HA -0.107 4.451 4.570 -0.020 0.000 0.277 149 c C 2.857 176.969 174.090 0.036 0.000 1.249 149 c CA 2.091 58.495 56.329 0.125 0.000 1.725 149 c CB -1.466 41.114 42.510 0.117 0.000 2.028 149 c HN 0.580 nan 8.230 nan 0.000 0.477 150 T N 0.650 115.179 114.554 -0.042 0.000 2.699 150 T HA -0.170 4.168 4.350 -0.020 0.000 0.268 150 T C 1.751 176.365 174.700 -0.143 0.000 1.036 150 T CA 2.156 64.208 62.100 -0.079 0.000 1.147 150 T CB -0.330 68.483 68.868 -0.091 0.000 0.862 150 T HN 0.488 nan 8.240 nan 0.000 0.446 151 V N -0.181 119.575 119.914 -0.264 0.000 2.323 151 V HA 0.001 4.108 4.120 -0.020 0.000 0.244 151 V C 1.826 177.587 176.094 -0.555 0.000 1.041 151 V CA 1.565 63.538 62.300 -0.545 0.000 1.025 151 V CB -0.475 30.789 31.823 -0.931 0.000 0.656 151 V HN 0.418 nan 8.190 nan 0.000 0.451 152 F N -1.496 118.450 119.950 -0.007 0.000 2.727 152 F HA 0.311 4.827 4.527 -0.019 0.000 0.302 152 F C 1.109 176.993 175.800 0.140 0.000 1.107 152 F CA -0.411 57.651 58.000 0.105 0.000 1.277 152 F CB 0.084 39.235 39.000 0.251 0.000 1.079 152 F HN -0.018 nan 8.300 nan 0.000 0.594 153 Q N 1.453 121.415 119.800 0.271 0.000 2.463 153 Q HA -0.176 4.152 4.340 -0.020 0.000 0.299 153 Q C 0.178 176.288 176.000 0.183 0.000 1.353 153 Q CA 1.147 57.056 55.803 0.177 0.000 0.828 153 Q CB -2.496 26.303 28.738 0.101 0.000 1.157 153 Q HN 0.521 nan 8.270 nan 0.000 0.436 154 T N -5.025 109.672 114.554 0.239 0.000 2.943 154 T HA 0.501 4.839 4.350 -0.020 0.000 0.284 154 T C 1.095 175.835 174.700 0.065 0.000 1.015 154 T CA -0.005 62.159 62.100 0.107 0.000 1.042 154 T CB 2.106 70.967 68.868 -0.013 0.000 1.055 154 T HN 0.063 nan 8.240 nan 0.000 0.500 155 S N 0.000 115.709 115.700 0.014 0.000 2.383 155 S HA -0.156 4.302 4.470 -0.020 0.000 0.229 155 S C 1.830 176.429 174.600 -0.002 0.000 1.030 155 S CA 1.795 60.003 58.200 0.013 0.000 1.002 155 S CB -0.643 62.556 63.200 -0.001 0.000 0.829 155 S HN 0.862 nan 8.310 nan 0.000 0.467 156 E N -0.098 120.049 120.200 -0.089 0.000 2.047 156 E HA -0.081 4.257 4.350 -0.020 0.000 0.191 156 E C 1.595 178.172 176.600 -0.038 0.000 0.987 156 E CA 1.527 57.847 56.400 -0.133 0.000 0.799 156 E CB -0.416 29.104 29.700 -0.300 0.000 0.752 156 E HN 0.683 nan 8.360 nan 0.000 0.449 157 Y N -0.842 119.516 120.300 0.096 0.000 2.314 157 Y HA -0.056 4.480 4.550 -0.022 0.000 0.293 157 Y C 2.361 178.333 175.900 0.119 0.000 1.129 157 Y CA 0.633 58.810 58.100 0.129 0.000 1.201 157 Y CB -0.453 38.109 38.460 0.171 0.000 0.999 157 Y HN 0.194 nan 8.280 nan 0.000 0.541 158 c N -2.322 116.419 118.600 0.235 0.000 2.696 158 c HA 0.168 4.726 4.570 -0.020 0.000 0.264 158 c C 1.292 175.450 174.090 0.114 0.000 1.288 158 c CA -0.390 56.031 56.329 0.152 0.000 1.717 158 c CB -1.505 41.074 42.510 0.115 0.000 1.893 158 c HN 0.698 nan 8.230 nan 0.000 0.577 159 c N 1.537 120.209 118.600 0.120 0.000 4.356 159 c HA -0.192 4.365 4.570 -0.020 0.000 0.296 159 c C 1.825 175.952 174.090 0.062 0.000 1.424 159 c CA 1.020 57.410 56.329 0.102 0.000 2.000 159 c CB -3.291 39.297 42.510 0.131 0.000 1.262 159 c HN 0.754 nan 8.230 nan 0.000 0.789 160 T N 0.803 115.387 114.554 0.050 0.000 2.699 160 T HA -0.231 4.107 4.350 -0.020 0.000 0.268 160 T C 1.730 176.445 174.700 0.026 0.000 1.036 160 T CA 2.438 64.559 62.100 0.034 0.000 1.147 160 T CB -0.255 68.632 68.868 0.031 0.000 0.862 160 T HN 0.955 nan 8.240 nan 0.000 0.446 161 T N -1.156 113.413 114.554 0.026 0.000 3.085 161 T HA 0.332 4.670 4.350 -0.020 0.000 0.263 161 T C 1.863 176.576 174.700 0.023 0.000 1.127 161 T CA 0.922 63.034 62.100 0.020 0.000 1.103 161 T CB -0.333 68.545 68.868 0.016 0.000 0.921 161 T HN 0.593 nan 8.240 nan 0.000 0.510 162 G N 1.284 110.102 108.800 0.031 0.000 2.179 162 G HA2 -0.241 3.706 3.960 -0.020 0.000 0.260 162 G HA3 -0.241 3.706 3.960 -0.020 0.000 0.260 162 G C -0.096 174.829 174.900 0.043 0.000 0.977 162 G CA 0.203 45.322 45.100 0.033 0.000 0.641 162 G HN 0.666 nan 8.290 nan 0.000 0.533 163 K N 0.423 120.849 120.400 0.043 0.000 2.394 163 K HA 0.636 4.944 4.320 -0.020 0.000 0.260 163 K C 0.078 176.714 176.600 0.060 0.000 0.967 163 K CA -0.125 56.191 56.287 0.048 0.000 0.855 163 K CB 1.545 34.062 32.500 0.028 0.000 1.101 163 K HN 0.776 nan 8.250 nan 0.000 0.433 164 c N -0.858 117.801 118.600 0.097 0.000 3.307 164 c HA 0.852 5.410 4.570 -0.020 0.000 0.333 164 c C 0.205 174.382 174.090 0.144 0.000 1.291 164 c CA -0.861 55.530 56.329 0.104 0.000 1.273 164 c CB 0.799 43.401 42.510 0.153 0.000 1.580 164 c HN 0.872 nan 8.230 nan 0.000 0.481 165 G N 0.531 109.350 108.800 0.032 0.000 2.667 165 G HA2 0.886 4.834 3.960 -0.020 0.000 0.310 165 G HA3 0.886 4.834 3.960 -0.020 0.000 0.310 165 G C -2.957 171.680 174.900 -0.438 0.000 1.259 165 G CA -1.425 43.647 45.100 -0.046 0.000 1.019 165 G HN 0.786 nan 8.290 nan 0.000 0.496 166 P HA 0.244 nan 4.420 nan 0.000 0.270 166 P C 0.002 177.122 177.300 -0.300 0.000 1.223 166 P CA 0.095 62.741 63.100 -0.757 0.000 0.785 166 P CB 0.969 32.464 31.700 -0.342 0.000 0.923 167 T N -3.557 110.904 114.554 -0.155 0.000 2.887 167 T HA 0.289 4.627 4.350 -0.020 0.000 0.292 167 T C 1.020 175.730 174.700 0.018 0.000 1.087 167 T CA -0.720 61.385 62.100 0.009 0.000 1.009 167 T CB 1.379 70.397 68.868 0.250 0.000 1.203 167 T HN 0.309 nan 8.240 nan 0.000 0.518 168 E N -0.217 119.948 120.200 -0.057 0.000 2.097 168 E HA -0.173 4.165 4.350 -0.020 0.000 0.196 168 E C 1.431 178.007 176.600 -0.040 0.000 1.000 168 E CA 1.774 58.093 56.400 -0.135 0.000 0.804 168 E CB -0.295 29.201 29.700 -0.339 0.000 0.740 168 E HN 0.690 nan 8.360 nan 0.000 0.454 169 Y N 0.740 121.126 120.300 0.144 0.000 2.163 169 Y HA -0.186 4.354 4.550 -0.018 0.000 0.288 169 Y C 2.927 179.047 175.900 0.368 0.000 1.136 169 Y CA 1.304 59.526 58.100 0.202 0.000 1.147 169 Y CB -0.890 37.634 38.460 0.107 0.000 0.987 169 Y HN 0.075 nan 8.280 nan 0.000 0.509 170 S N 0.421 116.385 115.700 0.439 0.000 2.382 170 S HA -0.207 4.251 4.470 -0.020 0.000 0.228 170 S C 1.976 176.786 174.600 0.350 0.000 1.027 170 S CA 1.129 59.580 58.200 0.417 0.000 0.991 170 S CB -0.475 62.869 63.200 0.240 0.000 0.823 170 S HN 0.425 nan 8.310 nan 0.000 0.469 171 R N -0.230 120.403 120.500 0.221 0.000 2.152 171 R HA 0.036 4.364 4.340 -0.020 0.000 0.232 171 R C 2.099 178.485 176.300 0.143 0.000 1.117 171 R CA 1.376 57.564 56.100 0.147 0.000 0.981 171 R CB -0.542 29.806 30.300 0.080 0.000 0.870 171 R HN 0.595 nan 8.270 nan 0.000 0.451 172 F N 0.851 120.841 119.950 0.067 0.000 2.075 172 F HA -0.188 4.326 4.527 -0.022 0.000 0.297 172 F C 1.617 177.374 175.800 -0.071 0.000 1.113 172 F CA 1.382 59.352 58.000 -0.049 0.000 1.218 172 F CB -0.470 38.448 39.000 -0.137 0.000 0.984 172 F HN -0.175 nan 8.300 nan 0.000 0.472 173 F N 0.798 120.602 119.950 -0.244 0.000 2.126 173 F HA -0.149 4.368 4.527 -0.017 0.000 0.299 173 F C 2.420 178.090 175.800 -0.217 0.000 1.096 173 F CA 1.831 59.639 58.000 -0.320 0.000 1.255 173 F CB -0.822 38.189 39.000 0.018 0.000 0.997 173 F HN -0.048 nan 8.300 nan 0.000 0.479 174 K N 0.655 121.114 120.400 0.099 0.000 2.097 174 K HA -0.121 4.187 4.320 -0.020 0.000 0.205 174 K C 2.167 178.752 176.600 -0.024 0.000 1.050 174 K CA 1.041 57.365 56.287 0.063 0.000 0.938 174 K CB -0.233 32.334 32.500 0.111 0.000 0.718 174 K HN 0.085 nan 8.250 nan 0.000 0.442 175 R N -0.344 120.108 120.500 -0.079 0.000 2.066 175 R HA -0.087 4.241 4.340 -0.020 0.000 0.232 175 R C 1.672 177.886 176.300 -0.144 0.000 1.131 175 R CA 1.362 57.407 56.100 -0.092 0.000 0.955 175 R CB -0.227 30.026 30.300 -0.078 0.000 0.851 175 R HN 0.093 nan 8.270 nan 0.000 0.432 176 L N -0.106 120.944 121.223 -0.289 0.000 2.109 176 L HA -0.059 4.269 4.340 -0.020 0.000 0.207 176 L C 0.594 177.373 176.870 -0.152 0.000 1.086 176 L CA 1.125 55.795 54.840 -0.284 0.000 0.760 176 L CB -0.104 41.631 42.059 -0.540 0.000 0.910 176 L HN 0.249 nan 8.230 nan 0.000 0.437 177 c N -0.235 118.304 118.600 -0.102 0.000 3.164 177 c HA 0.302 4.860 4.570 -0.020 0.000 0.250 177 c C -1.216 172.884 174.090 0.017 0.000 1.151 177 c CA -0.837 55.489 56.329 -0.004 0.000 1.449 177 c CB 0.842 43.390 42.510 0.062 0.000 1.825 177 c HN 0.202 nan 8.230 nan 0.000 0.478 178 P HA -0.118 nan 4.420 nan 0.000 0.219 178 P C 0.823 178.118 177.300 -0.008 0.000 1.146 178 P CA 1.485 64.585 63.100 -0.001 0.000 0.808 178 P CB 0.261 31.958 31.700 -0.005 0.000 0.779 179 D N -1.265 119.143 120.400 0.013 0.000 2.325 179 D HA 0.239 4.867 4.640 -0.020 0.000 0.225 179 D C -0.055 176.263 176.300 0.030 0.000 1.096 179 D CA -0.165 53.841 54.000 0.010 0.000 0.844 179 D CB -0.270 40.553 40.800 0.037 0.000 0.925 179 D HN -0.010 nan 8.370 nan 0.000 0.513 180 A N -0.379 122.467 122.820 0.043 0.000 2.401 180 A HA 0.559 4.867 4.320 -0.020 0.000 0.310 180 A C -0.771 176.848 177.584 0.058 0.000 1.075 180 A CA -0.683 51.420 52.037 0.111 0.000 0.746 180 A CB 0.587 19.702 19.000 0.191 0.000 1.277 180 A HN 0.050 nan 8.150 nan 0.000 0.425 181 F N 1.561 121.539 119.950 0.046 0.000 2.578 181 F HA 0.159 4.677 4.527 -0.015 0.000 0.376 181 F C 1.819 177.635 175.800 0.026 0.000 1.085 181 F CA 1.446 59.451 58.000 0.008 0.000 1.260 181 F CB 1.034 40.013 39.000 -0.036 0.000 1.095 181 F HN 0.640 nan 8.300 nan 0.000 0.573 182 S N 2.495 118.328 115.700 0.222 0.000 2.505 182 S HA 0.200 4.658 4.470 -0.020 0.000 0.216 182 S C -0.433 174.363 174.600 0.328 0.000 1.018 182 S CA 0.021 58.369 58.200 0.247 0.000 0.911 182 S CB -0.157 63.236 63.200 0.323 0.000 0.818 182 S HN 0.637 nan 8.310 nan 0.000 0.497 183 Y N -2.884 117.503 120.300 0.145 0.000 2.689 183 Y HA 0.679 5.217 4.550 -0.021 0.000 0.333 183 Y C 0.530 176.519 175.900 0.148 0.000 1.208 183 Y CA -1.504 56.672 58.100 0.126 0.000 1.055 183 Y CB 0.593 39.141 38.460 0.147 0.000 1.304 183 Y HN -0.262 nan 8.280 nan 0.000 0.455 184 V N 1.214 121.150 119.914 0.036 0.000 2.332 184 V HA -0.229 3.879 4.120 -0.020 0.000 0.248 184 V C 1.559 177.537 176.094 -0.194 0.000 1.055 184 V CA 2.288 64.547 62.300 -0.069 0.000 1.038 184 V CB -0.535 31.295 31.823 0.013 0.000 0.651 184 V HN 0.765 nan 8.190 nan 0.000 0.450 185 L N -0.047 120.931 121.223 -0.409 0.000 2.728 185 L HA 0.245 4.573 4.340 -0.020 0.000 0.235 185 L C 0.441 176.926 176.870 -0.642 0.000 1.197 185 L CA -0.322 54.314 54.840 -0.340 0.000 0.992 185 L CB -0.194 41.857 42.059 -0.014 0.000 1.263 185 L HN 0.255 nan 8.230 nan 0.000 0.484 186 D N 2.034 121.849 120.400 -0.974 0.000 2.419 186 D HA -0.073 4.555 4.640 -0.020 0.000 0.236 186 D C 0.374 176.549 176.300 -0.208 0.000 1.165 186 D CA 0.188 53.839 54.000 -0.583 0.000 0.882 186 D CB 0.834 41.434 40.800 -0.334 0.000 1.201 186 D HN -0.030 nan 8.370 nan 0.000 0.443 187 K N 3.353 123.680 120.400 -0.122 0.000 2.453 187 K HA 0.066 4.374 4.320 -0.020 0.000 0.280 187 K C -2.247 174.208 176.600 -0.243 0.000 1.045 187 K CA -0.932 55.293 56.287 -0.104 0.000 1.059 187 K CB 0.260 32.727 32.500 -0.056 0.000 0.901 187 K HN 0.189 nan 8.250 nan 0.000 0.475 188 P HA -0.011 nan 4.420 nan 0.000 0.268 188 P C -0.484 176.610 177.300 -0.343 0.000 1.205 188 P CA -0.053 62.869 63.100 -0.296 0.000 0.771 188 P CB 0.799 32.550 31.700 0.085 0.000 0.858 189 T N -2.436 111.785 114.554 -0.554 0.000 3.266 189 T HA 0.165 4.503 4.350 -0.020 0.000 0.278 189 T C 0.247 174.944 174.700 -0.005 0.000 1.010 189 T CA -0.390 61.561 62.100 -0.247 0.000 0.909 189 T CB -0.889 67.804 68.868 -0.291 0.000 1.122 189 T HN 0.151 nan 8.240 nan 0.000 0.536 190 T N 2.417 117.049 114.554 0.129 0.000 2.884 190 T HA 0.452 4.789 4.350 -0.020 0.000 0.298 190 T C 0.121 174.918 174.700 0.162 0.000 0.998 190 T CA -0.290 61.953 62.100 0.238 0.000 1.124 190 T CB 1.262 70.319 68.868 0.315 0.000 0.931 190 T HN 0.178 nan 8.240 nan 0.000 0.531 191 V N 3.770 123.762 119.914 0.130 0.000 2.435 191 V HA 0.325 4.433 4.120 -0.020 0.000 0.290 191 V C 0.553 176.677 176.094 0.050 0.000 1.030 191 V CA -0.773 61.566 62.300 0.065 0.000 0.881 191 V CB 1.814 33.637 31.823 -0.001 0.000 0.983 191 V HN 0.957 nan 8.190 nan 0.000 0.445 192 T N 4.172 118.729 114.554 0.005 0.000 2.743 192 T HA 0.374 4.711 4.350 -0.020 0.000 0.293 192 T C -0.172 174.430 174.700 -0.164 0.000 0.945 192 T CA -0.148 61.845 62.100 -0.178 0.000 1.030 192 T CB 0.385 69.199 68.868 -0.090 0.000 0.912 192 T HN 0.732 nan 8.240 nan 0.000 0.483 193 c N 4.987 123.459 118.600 -0.214 0.000 2.562 193 c HA 0.588 5.146 4.570 -0.020 0.000 0.332 193 c C -2.197 171.809 174.090 -0.139 0.000 1.201 193 c CA -1.884 54.370 56.329 -0.125 0.000 1.803 193 c CB 1.374 43.863 42.510 -0.035 0.000 2.328 193 c HN 0.598 nan 8.230 nan 0.000 0.500 194 P HA 0.135 nan 4.420 nan 0.000 0.266 194 P C 0.055 177.311 177.300 -0.074 0.000 1.193 194 P CA 0.633 63.680 63.100 -0.089 0.000 0.770 194 P CB 0.277 31.924 31.700 -0.089 0.000 0.836 195 G N 1.408 110.180 108.800 -0.047 0.000 2.414 195 G HA2 0.182 4.130 3.960 -0.020 0.000 0.236 195 G HA3 0.182 4.130 3.960 -0.020 0.000 0.236 195 G C 0.177 175.065 174.900 -0.021 0.000 1.293 195 G CA 0.025 45.117 45.100 -0.014 0.000 0.869 195 G HN 0.563 nan 8.290 nan 0.000 0.556 196 S N -0.179 115.525 115.700 0.007 0.000 3.672 196 S HA -0.194 4.264 4.470 -0.020 0.000 0.319 196 S C 1.055 175.595 174.600 -0.099 0.000 1.151 196 S CA 0.726 58.917 58.200 -0.015 0.000 0.911 196 S CB -1.714 61.475 63.200 -0.019 0.000 0.939 196 S HN 0.941 nan 8.310 nan 0.000 0.524 197 S N 2.082 117.690 115.700 -0.154 0.000 2.589 197 S HA 0.383 4.841 4.470 -0.020 0.000 0.265 197 S C 0.656 174.886 174.600 -0.615 0.000 1.342 197 S CA -0.473 57.482 58.200 -0.409 0.000 1.005 197 S CB 0.372 63.245 63.200 -0.545 0.000 0.909 197 S HN 0.504 nan 8.310 nan 0.000 0.555 198 N N -0.300 117.921 118.700 -0.798 0.000 2.402 198 N HA 0.602 5.330 4.740 -0.020 0.000 0.294 198 N C -1.465 173.362 175.510 -1.139 0.000 1.203 198 N CA -0.336 52.239 53.050 -0.792 0.000 0.838 198 N CB 1.108 39.350 38.487 -0.409 0.000 1.306 198 N HN 0.520 nan 8.380 nan 0.000 0.510 199 Y N -0.692 119.271 120.300 -0.561 0.000 2.644 199 Y HA 0.490 5.029 4.550 -0.018 0.000 0.338 199 Y C -0.093 175.661 175.900 -0.244 0.000 1.119 199 Y CA -0.998 56.843 58.100 -0.431 0.000 1.060 199 Y CB 1.955 40.075 38.460 -0.568 0.000 1.294 199 Y HN 0.255 nan 8.280 nan 0.000 0.472 200 R N 0.960 121.526 120.500 0.109 0.000 2.575 200 R HA 0.784 5.112 4.340 -0.020 0.000 0.293 200 R C -2.354 174.030 176.300 0.140 0.000 0.983 200 R CA -0.647 55.496 56.100 0.071 0.000 0.887 200 R CB 1.672 31.978 30.300 0.010 0.000 1.184 200 R HN 0.564 nan 8.270 nan 0.000 0.445 201 V N 3.693 123.609 119.914 0.003 0.000 2.370 201 V HA 0.372 4.480 4.120 -0.020 0.000 0.283 201 V C -0.367 175.528 176.094 -0.331 0.000 1.023 201 V CA -0.442 61.760 62.300 -0.163 0.000 0.857 201 V CB 1.757 33.371 31.823 -0.348 0.000 0.985 201 V HN 0.801 nan 8.190 nan 0.000 0.443 202 T N 5.956 120.358 114.554 -0.255 0.000 2.772 202 T HA 0.579 4.917 4.350 -0.020 0.000 0.288 202 T C -0.460 174.109 174.700 -0.218 0.000 0.994 202 T CA -0.190 61.776 62.100 -0.223 0.000 0.951 202 T CB 0.408 69.243 68.868 -0.055 0.000 0.933 202 T HN 0.247 nan 8.240 nan 0.000 0.447 203 F N 1.080 121.050 119.950 0.034 0.000 2.412 203 F HA 0.320 4.834 4.527 -0.022 0.000 0.348 203 F C 1.299 177.100 175.800 0.002 0.000 1.102 203 F CA -1.341 56.672 58.000 0.022 0.000 1.196 203 F CB -0.041 38.959 39.000 0.001 0.000 1.144 203 F HN 0.674 nan 8.300 nan 0.000 0.541 204 c N 3.387 122.120 118.600 0.221 0.000 4.067 204 c HA -0.137 4.421 4.570 -0.020 0.000 0.305 204 c C -0.717 173.431 174.090 0.097 0.000 1.305 204 c CA -0.587 55.823 56.329 0.134 0.000 2.111 204 c CB -2.323 40.212 42.510 0.043 0.000 1.339 204 c HN 0.711 nan 8.230 nan 0.000 0.668 205 P HA -0.075 nan 4.420 nan 0.000 0.220 205 P C 0.838 178.176 177.300 0.064 0.000 1.148 205 P CA 2.446 65.590 63.100 0.072 0.000 0.803 205 P CB 0.048 31.796 31.700 0.079 0.000 0.782 206 T N 0.000 114.601 114.554 0.079 0.000 3.816 206 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 206 T CA 0.000 62.140 62.100 0.066 0.000 1.349 206 T CB 0.000 68.909 68.868 0.069 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658