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 3f3p_1_J DATA FIRST_RESID 2 DATA SEQUENCE QPFDSGHDDL VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW DATA SEQUENCE RAHDSSIVAI DWASPEYGRI IASASYDKTV KLWEEDPDQE ECSGRRWNKL DATA SEQUENCE CTLNDSKGSL YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT DATA SEQUENCE SEXKVLSIPP ANHLQSDFCL SWCPSRFSPE KLAVSALEQA IIYQRGKDGK DATA SEQUENCE LHVAAKLPGH KSLIRSISWA PSIGRWYQLI ATGCKDGRIR IFKITEKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSN LQVELLSEHD DATA SEQUENCE DHNGEVWSVS WNLTGTILSS AGDDGKVRLW KATYSNEFKC XSVITAQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.069 176.000 0.116 0.000 1.003 2 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 2 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 3 P HA 0.373 nan 4.420 nan 0.000 0.274 3 P C -1.257 176.079 177.300 0.060 0.000 1.231 3 P CA -0.126 62.960 63.100 -0.024 0.000 0.790 3 P CB 0.163 31.808 31.700 -0.091 0.000 0.951 4 F N -1.554 118.364 119.950 -0.052 0.000 2.598 4 F HA 0.503 5.030 4.527 -0.000 0.000 0.327 4 F C -0.420 175.336 175.800 -0.074 0.000 1.057 4 F CA -1.370 56.608 58.000 -0.036 0.000 0.957 4 F CB 1.148 40.144 39.000 -0.008 0.000 1.278 4 F HN 0.131 nan 8.300 nan 0.000 0.484 5 D N 1.267 121.786 120.400 0.199 0.000 2.295 5 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 5 D C 1.072 177.492 176.300 0.200 0.000 1.154 5 D CA 0.376 54.427 54.000 0.086 0.000 0.857 5 D CB 1.853 42.714 40.800 0.101 0.000 1.117 5 D HN 0.791 nan 8.370 nan 0.000 0.468 6 S N 2.805 118.529 115.700 0.040 0.000 2.382 6 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 6 S C 1.620 176.388 174.600 0.280 0.000 1.027 6 S CA 1.083 59.410 58.200 0.212 0.000 0.991 6 S CB -0.135 63.160 63.200 0.158 0.000 0.823 6 S HN 0.842 nan 8.310 nan 0.000 0.469 7 G N 0.524 109.389 108.800 0.108 0.000 2.141 7 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.231 7 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.231 7 G C -0.051 174.765 174.900 -0.140 0.000 0.984 7 G CA 0.149 45.246 45.100 -0.005 0.000 0.660 7 G HN 0.675 nan 8.290 nan 0.000 0.525 8 H N 0.435 119.473 119.070 -0.054 0.000 2.511 8 H HA 0.273 4.829 4.556 -0.000 0.000 0.346 8 H C 0.750 176.005 175.328 -0.122 0.000 1.128 8 H CA 0.266 56.245 56.048 -0.115 0.000 1.342 8 H CB 1.375 31.065 29.762 -0.119 0.000 1.470 8 H HN 0.148 nan 8.280 nan 0.000 0.546 9 D N 0.526 120.917 120.400 -0.014 0.000 2.201 9 D HA -0.077 4.563 4.640 -0.000 0.000 0.209 9 D C 0.839 177.112 176.300 -0.044 0.000 0.961 9 D CA 0.894 54.865 54.000 -0.048 0.000 0.861 9 D CB 0.653 41.408 40.800 -0.074 0.000 0.997 9 D HN 0.553 nan 8.370 nan 0.000 0.486 10 D N 0.083 120.456 120.400 -0.046 0.000 2.481 10 D HA 0.222 4.862 4.640 -0.000 0.000 0.283 10 D C -0.072 176.134 176.300 -0.157 0.000 1.192 10 D CA -0.470 53.479 54.000 -0.085 0.000 1.100 10 D CB 0.984 41.741 40.800 -0.071 0.000 1.166 10 D HN -0.097 nan 8.370 nan 0.000 0.584 11 L N -0.422 120.654 121.223 -0.244 0.000 2.289 11 L HA 0.498 4.838 4.340 -0.000 0.000 0.285 11 L C -0.254 176.243 176.870 -0.622 0.000 1.049 11 L CA -0.957 53.654 54.840 -0.381 0.000 0.804 11 L CB 1.468 43.304 42.059 -0.371 0.000 1.195 11 L HN -0.116 nan 8.230 nan 0.000 0.428 12 V N 3.960 123.541 119.914 -0.554 0.000 2.470 12 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 12 V C 0.924 176.680 176.094 -0.564 0.000 1.040 12 V CA 0.046 61.995 62.300 -0.585 0.000 1.008 12 V CB 0.130 31.692 31.823 -0.434 0.000 0.990 12 V HN 0.793 nan 8.190 nan 0.000 0.477 13 H N 1.971 120.862 119.070 -0.298 0.000 2.379 13 H HA 0.233 4.789 4.556 -0.000 0.000 0.308 13 H C 0.149 175.367 175.328 -0.183 0.000 1.047 13 H CA 0.599 56.506 56.048 -0.236 0.000 1.371 13 H CB 0.688 30.294 29.762 -0.259 0.000 1.449 13 H HN 0.620 nan 8.280 nan 0.000 0.564 14 D N -0.348 120.017 120.400 -0.060 0.000 2.547 14 D HA 0.420 5.060 4.640 -0.000 0.000 0.231 14 D C -1.154 175.088 176.300 -0.097 0.000 1.099 14 D CA -0.587 53.377 54.000 -0.061 0.000 0.901 14 D CB 2.909 43.690 40.800 -0.031 0.000 1.478 14 D HN -0.213 nan 8.370 nan 0.000 0.471 15 V N 1.926 121.790 119.914 -0.084 0.000 2.623 15 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 15 V C -0.634 175.414 176.094 -0.077 0.000 1.054 15 V CA -0.694 61.537 62.300 -0.116 0.000 0.882 15 V CB 1.847 33.547 31.823 -0.206 0.000 1.002 15 V HN 0.430 nan 8.190 nan 0.000 0.424 16 V N 4.394 124.313 119.914 0.009 0.000 2.789 16 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 16 V C -1.240 175.024 176.094 0.284 0.000 1.073 16 V CA -0.867 61.532 62.300 0.164 0.000 0.921 16 V CB 2.470 34.483 31.823 0.317 0.000 1.009 16 V HN 0.720 nan 8.190 nan 0.000 0.426 17 Y N 2.802 123.294 120.300 0.321 0.000 2.320 17 Y HA 0.381 4.931 4.550 -0.000 0.000 0.324 17 Y C 0.760 176.578 175.900 -0.137 0.000 1.190 17 Y CA -0.829 57.378 58.100 0.178 0.000 1.215 17 Y CB 0.849 39.384 38.460 0.125 0.000 1.221 17 Y HN 0.872 nan 8.280 nan 0.000 0.486 18 D N 0.742 120.928 120.400 -0.356 0.000 2.376 18 D HA -0.096 4.544 4.640 -0.000 0.000 0.268 18 D C 1.116 177.326 176.300 -0.150 0.000 1.252 18 D CA -0.091 53.367 54.000 -0.904 0.000 1.041 18 D CB -0.120 39.997 40.800 -1.139 0.000 1.109 18 D HN 0.442 nan 8.370 nan 0.000 0.552 19 F N -0.586 119.242 119.950 -0.204 0.000 2.113 19 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 19 F C 1.594 177.216 175.800 -0.297 0.000 1.103 19 F CA 1.202 59.050 58.000 -0.254 0.000 1.248 19 F CB -0.281 38.441 39.000 -0.463 0.000 0.999 19 F HN 0.245 nan 8.300 nan 0.000 0.475 20 Y N -0.003 120.303 120.300 0.010 0.000 2.490 20 Y HA 0.328 4.878 4.550 -0.000 0.000 0.281 20 Y C 1.901 177.765 175.900 -0.060 0.000 1.174 20 Y CA 0.097 58.164 58.100 -0.053 0.000 1.295 20 Y CB -0.537 37.971 38.460 0.081 0.000 1.062 20 Y HN 0.182 nan 8.280 nan 0.000 0.522 21 G N 0.517 109.367 108.800 0.083 0.000 2.153 21 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 21 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 21 G C 1.341 176.399 174.900 0.264 0.000 0.994 21 G CA 0.375 45.483 45.100 0.014 0.000 0.698 21 G HN 0.340 nan 8.290 nan 0.000 0.521 22 R N -0.299 120.410 120.500 0.348 0.000 2.312 22 R HA 0.176 4.516 4.340 -0.000 0.000 0.205 22 R C 0.468 177.027 176.300 0.431 0.000 0.904 22 R CA 0.337 56.619 56.100 0.303 0.000 1.052 22 R CB 0.271 30.730 30.300 0.265 0.000 1.014 22 R HN 0.672 nan 8.270 nan 0.000 0.503 23 H N -0.758 118.595 119.070 0.471 0.000 2.865 23 H HA 0.466 5.022 4.556 -0.000 0.000 0.372 23 H C -0.959 174.742 175.328 0.620 0.000 1.173 23 H CA -0.913 55.476 56.048 0.569 0.000 1.147 23 H CB 2.845 32.781 29.762 0.290 0.000 1.805 23 H HN -0.286 nan 8.280 nan 0.000 0.553 24 V N 0.868 121.238 119.914 0.760 0.000 2.808 24 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 24 V C -0.478 175.984 176.094 0.613 0.000 1.099 24 V CA -0.899 61.695 62.300 0.491 0.000 0.920 24 V CB 1.699 33.481 31.823 -0.068 0.000 1.014 24 V HN 0.898 nan 8.190 nan 0.000 0.425 25 A N 2.585 125.717 122.820 0.521 0.000 2.317 25 A HA 0.909 5.229 4.320 -0.000 0.000 0.327 25 A C -0.124 177.494 177.584 0.057 0.000 1.178 25 A CA -0.444 51.686 52.037 0.155 0.000 0.817 25 A CB 1.193 20.053 19.000 -0.234 0.000 1.189 25 A HN 0.782 nan 8.150 nan 0.000 0.489 26 T N 1.245 115.810 114.554 0.018 0.000 2.886 26 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 26 T C -0.558 174.100 174.700 -0.069 0.000 1.012 26 T CA -0.314 61.798 62.100 0.021 0.000 0.982 26 T CB 0.901 69.907 68.868 0.231 0.000 1.018 26 T HN 1.278 nan 8.240 nan 0.000 0.451 27 C N 0.871 120.068 119.300 -0.172 0.000 2.547 27 C HA 0.965 5.425 4.460 -0.000 0.000 0.313 27 C C 0.045 174.814 174.990 -0.368 0.000 1.191 27 C CA -0.863 58.022 59.018 -0.221 0.000 1.474 27 C CB 0.802 28.430 27.740 -0.186 0.000 2.081 27 C HN 0.842 nan 8.230 nan 0.000 0.476 28 S N 1.155 116.622 115.700 -0.388 0.000 2.745 28 S HA 0.619 5.089 4.470 -0.000 0.000 0.306 28 S C 0.794 175.313 174.600 -0.135 0.000 1.137 28 S CA -0.190 57.749 58.200 -0.434 0.000 0.900 28 S CB 1.871 64.634 63.200 -0.729 0.000 1.176 28 S HN 0.878 nan 8.310 nan 0.000 0.520 29 S N 1.382 117.000 115.700 -0.136 0.000 2.561 29 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 29 S C 1.015 175.616 174.600 0.002 0.000 0.977 29 S CA 0.744 58.935 58.200 -0.014 0.000 0.926 29 S CB -0.411 62.798 63.200 0.014 0.000 0.769 29 S HN 0.804 nan 8.310 nan 0.000 0.533 30 D N 1.618 122.026 120.400 0.014 0.000 2.358 30 D HA -0.127 4.513 4.640 -0.000 0.000 0.241 30 D C 0.118 176.550 176.300 0.220 0.000 1.094 30 D CA 0.153 54.204 54.000 0.086 0.000 0.907 30 D CB -0.705 40.133 40.800 0.063 0.000 0.893 30 D HN 0.415 nan 8.370 nan 0.000 0.528 31 Q N -1.014 118.855 119.800 0.114 0.000 2.461 31 Q HA -0.245 4.095 4.340 -0.000 0.000 0.273 31 Q C -0.827 175.132 176.000 -0.068 0.000 1.163 31 Q CA 0.935 56.771 55.803 0.054 0.000 0.929 31 Q CB -2.521 26.245 28.738 0.048 0.000 1.334 31 Q HN 0.598 nan 8.270 nan 0.000 0.499 32 H N -0.720 118.277 119.070 -0.122 0.000 2.679 32 H HA 0.689 5.245 4.556 -0.000 0.000 0.367 32 H C -0.277 174.826 175.328 -0.376 0.000 1.162 32 H CA -0.653 55.228 56.048 -0.279 0.000 1.181 32 H CB 1.265 30.894 29.762 -0.221 0.000 1.693 32 H HN 0.103 nan 8.280 nan 0.000 0.538 33 I N 2.186 122.268 120.570 -0.814 0.000 2.474 33 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 33 I C -0.581 174.931 176.117 -1.008 0.000 1.005 33 I CA -0.670 60.045 61.300 -0.975 0.000 1.113 33 I CB 1.563 38.615 38.000 -1.579 0.000 1.289 33 I HN 0.331 nan 8.210 nan 0.000 0.436 34 K N 4.650 124.739 120.400 -0.518 0.000 2.375 34 K HA 0.774 5.094 4.320 -0.000 0.000 0.249 34 K C -1.533 174.932 176.600 -0.225 0.000 0.942 34 K CA -0.808 55.249 56.287 -0.382 0.000 0.806 34 K CB 3.194 35.550 32.500 -0.241 0.000 1.227 34 K HN 0.217 nan 8.250 nan 0.000 0.430 35 V N 3.246 123.033 119.914 -0.211 0.000 2.525 35 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 35 V C -1.255 174.854 176.094 0.026 0.000 1.034 35 V CA -0.810 61.532 62.300 0.070 0.000 0.863 35 V CB 0.934 32.844 31.823 0.145 0.000 0.999 35 V HN 0.566 nan 8.190 nan 0.000 0.423 36 F N 3.341 123.466 119.950 0.292 0.000 2.507 36 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 36 F C 0.301 176.278 175.800 0.295 0.000 1.068 36 F CA -0.819 57.343 58.000 0.270 0.000 0.965 36 F CB 1.920 41.064 39.000 0.239 0.000 1.192 36 F HN 0.439 nan 8.300 nan 0.000 0.476 37 K N 1.222 121.789 120.400 0.277 0.000 2.371 37 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 37 K C -1.652 174.766 176.600 -0.304 0.000 0.934 37 K CA -1.003 55.156 56.287 -0.215 0.000 0.798 37 K CB 2.254 34.581 32.500 -0.287 0.000 1.204 37 K HN 0.523 nan 8.250 nan 0.000 0.427 38 L N 3.008 123.810 121.223 -0.700 0.000 2.328 38 L HA 0.215 4.555 4.340 -0.000 0.000 0.280 38 L C -0.823 175.754 176.870 -0.489 0.000 1.111 38 L CA 0.097 54.332 54.840 -1.009 0.000 0.909 38 L CB -0.146 41.108 42.059 -1.343 0.000 1.277 38 L HN 0.757 nan 8.230 nan 0.000 0.433 39 D N 2.739 122.931 120.400 -0.347 0.000 2.531 39 D HA -0.072 4.568 4.640 -0.000 0.000 0.239 39 D C 1.061 177.250 176.300 -0.185 0.000 1.144 39 D CA 0.631 54.513 54.000 -0.196 0.000 0.869 39 D CB 0.945 41.662 40.800 -0.138 0.000 1.160 39 D HN 0.544 nan 8.370 nan 0.000 0.484 40 K N 2.427 122.750 120.400 -0.128 0.000 2.026 40 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 40 K C 1.409 177.960 176.600 -0.082 0.000 1.048 40 K CA 1.923 58.149 56.287 -0.102 0.000 0.929 40 K CB -0.079 32.380 32.500 -0.068 0.000 0.713 40 K HN 0.632 nan 8.250 nan 0.000 0.439 41 D N -0.697 119.663 120.400 -0.066 0.000 2.149 41 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 41 D C 1.870 178.140 176.300 -0.050 0.000 0.972 41 D CA 1.245 55.216 54.000 -0.049 0.000 0.835 41 D CB -0.380 40.399 40.800 -0.036 0.000 0.966 41 D HN -0.015 nan 8.370 nan 0.000 0.476 42 T N -1.507 113.009 114.554 -0.063 0.000 3.009 42 T HA 0.025 4.375 4.350 -0.000 0.000 0.258 42 T C 0.892 175.549 174.700 -0.071 0.000 1.063 42 T CA 0.930 62.996 62.100 -0.056 0.000 1.139 42 T CB -0.626 68.210 68.868 -0.052 0.000 0.890 42 T HN 0.134 nan 8.240 nan 0.000 0.471 43 S N 1.265 116.895 115.700 -0.118 0.000 3.783 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 43 S C -0.716 173.798 174.600 -0.144 0.000 1.006 43 S CA 0.375 58.486 58.200 -0.148 0.000 1.115 43 S CB -1.561 61.593 63.200 -0.078 0.000 0.893 43 S HN 0.786 nan 8.310 nan 0.000 0.475 44 N N -0.276 118.307 118.700 -0.195 0.000 2.260 44 N HA 0.560 5.300 4.740 -0.000 0.000 0.293 44 N C -1.027 174.333 175.510 -0.249 0.000 1.058 44 N CA -0.513 52.461 53.050 -0.127 0.000 0.824 44 N CB 0.688 39.148 38.487 -0.044 0.000 1.551 44 N HN 0.339 nan 8.380 nan 0.000 0.475 45 W N 1.378 122.528 121.300 -0.250 0.000 2.266 45 W HA 0.295 4.955 4.660 -0.000 0.000 0.317 45 W C 0.316 176.653 176.519 -0.302 0.000 1.310 45 W CA -0.102 57.002 57.345 -0.401 0.000 1.207 45 W CB 0.527 29.394 29.460 -0.988 0.000 1.199 45 W HN 0.279 nan 8.180 nan 0.000 0.544 46 E N 2.283 122.554 120.200 0.118 0.000 2.312 46 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 46 E C -1.436 175.279 176.600 0.192 0.000 0.894 46 E CA -1.608 54.874 56.400 0.137 0.000 0.773 46 E CB 2.238 31.959 29.700 0.036 0.000 1.241 46 E HN 0.185 nan 8.360 nan 0.000 0.432 47 L N 1.843 123.087 121.223 0.036 0.000 2.418 47 L HA 0.078 4.418 4.340 -0.000 0.000 0.274 47 L C 0.996 177.794 176.870 -0.119 0.000 1.135 47 L CA 0.771 55.431 54.840 -0.300 0.000 0.870 47 L CB 1.136 43.007 42.059 -0.314 0.000 1.154 47 L HN 0.595 nan 8.230 nan 0.000 0.462 48 S N 2.599 118.249 115.700 -0.084 0.000 2.404 48 S HA 0.111 4.581 4.470 -0.000 0.000 0.223 48 S C 0.179 174.856 174.600 0.128 0.000 1.040 48 S CA 0.725 58.988 58.200 0.105 0.000 0.957 48 S CB -0.011 63.359 63.200 0.283 0.000 0.826 48 S HN 0.892 nan 8.310 nan 0.000 0.491 49 D N -1.113 119.343 120.400 0.094 0.000 2.742 49 D HA 0.484 5.124 4.640 -0.000 0.000 0.262 49 D C -1.841 174.532 176.300 0.123 0.000 1.240 49 D CA -0.218 53.888 54.000 0.176 0.000 0.752 49 D CB 1.745 42.771 40.800 0.376 0.000 1.290 49 D HN 0.141 nan 8.370 nan 0.000 0.420 50 S N 0.921 116.736 115.700 0.192 0.000 2.536 50 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 50 S C -2.004 172.752 174.600 0.260 0.000 1.134 50 S CA -0.595 57.626 58.200 0.034 0.000 0.897 50 S CB 0.552 63.690 63.200 -0.104 0.000 1.094 50 S HN 0.564 nan 8.310 nan 0.000 0.473 51 W N 2.553 123.767 121.300 -0.144 0.000 3.153 51 W HA 0.565 5.225 4.660 -0.000 0.000 0.316 51 W C -1.336 174.901 176.519 -0.469 0.000 1.255 51 W CA -0.987 56.233 57.345 -0.209 0.000 1.192 51 W CB 0.642 29.967 29.460 -0.225 0.000 1.400 51 W HN 0.772 nan 8.180 nan 0.000 0.568 52 R N 2.138 122.358 120.500 -0.467 0.000 2.288 52 R HA 0.473 4.813 4.340 -0.000 0.000 0.330 52 R C 0.499 176.613 176.300 -0.310 0.000 1.069 52 R CA 0.882 56.553 56.100 -0.715 0.000 0.941 52 R CB 0.807 30.852 30.300 -0.425 0.000 0.998 52 R HN 0.805 nan 8.270 nan 0.000 0.452 53 A N 4.681 127.236 122.820 -0.441 0.000 2.085 53 A HA 0.164 4.484 4.320 -0.000 0.000 0.208 53 A C 0.224 177.653 177.584 -0.259 0.000 1.191 53 A CA 0.423 52.307 52.037 -0.254 0.000 0.799 53 A CB 0.249 18.912 19.000 -0.562 0.000 0.877 53 A HN 0.709 nan 8.150 nan 0.000 0.473 54 H N -1.373 117.686 119.070 -0.018 0.000 2.906 54 H HA 0.303 4.859 4.556 -0.000 0.000 0.337 54 H C -0.851 174.473 175.328 -0.006 0.000 1.257 54 H CA -0.555 55.505 56.048 0.020 0.000 1.192 54 H CB 1.340 31.097 29.762 -0.007 0.000 1.912 54 H HN 0.202 nan 8.280 nan 0.000 0.573 55 D N 0.063 120.558 120.400 0.159 0.000 2.402 55 D HA 0.133 4.773 4.640 -0.000 0.000 0.216 55 D C 0.225 176.574 176.300 0.081 0.000 1.128 55 D CA 0.365 54.418 54.000 0.088 0.000 0.833 55 D CB 1.193 42.036 40.800 0.072 0.000 0.971 55 D HN 0.182 nan 8.370 nan 0.000 0.503 56 S N -0.938 114.815 115.700 0.087 0.000 2.727 56 S HA 0.232 4.702 4.470 -0.000 0.000 0.278 56 S C -1.085 173.510 174.600 -0.008 0.000 1.186 56 S CA -0.510 57.724 58.200 0.055 0.000 0.836 56 S CB 1.193 64.439 63.200 0.078 0.000 1.186 56 S HN -0.091 nan 8.310 nan 0.000 0.499 57 S N 1.475 117.141 115.700 -0.056 0.000 2.575 57 S HA 0.212 4.682 4.470 -0.000 0.000 0.295 57 S C -0.036 174.328 174.600 -0.394 0.000 1.267 57 S CA 0.179 58.253 58.200 -0.209 0.000 1.074 57 S CB -0.673 62.314 63.200 -0.356 0.000 0.829 57 S HN 0.454 nan 8.310 nan 0.000 0.497 58 I N 4.617 125.023 120.570 -0.274 0.000 2.276 58 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 58 I C 1.043 176.947 176.117 -0.356 0.000 1.109 58 I CA -0.319 60.782 61.300 -0.332 0.000 1.229 58 I CB 0.518 38.421 38.000 -0.161 0.000 1.452 58 I HN 0.463 nan 8.210 nan 0.000 0.497 59 V N 4.970 124.517 119.914 -0.612 0.000 2.323 59 V HA -0.032 4.088 4.120 -0.000 0.000 0.244 59 V C 1.190 177.102 176.094 -0.304 0.000 1.041 59 V CA 1.303 63.200 62.300 -0.672 0.000 1.025 59 V CB -0.360 30.911 31.823 -0.920 0.000 0.656 59 V HN 0.776 nan 8.190 nan 0.000 0.451 60 A N -0.769 121.907 122.820 -0.240 0.000 2.380 60 A HA 0.830 5.150 4.320 -0.000 0.000 0.315 60 A C -0.924 176.592 177.584 -0.114 0.000 1.101 60 A CA -0.436 51.526 52.037 -0.125 0.000 0.771 60 A CB 2.114 21.068 19.000 -0.076 0.000 1.287 60 A HN 0.202 nan 8.150 nan 0.000 0.436 61 I N -0.106 120.421 120.570 -0.073 0.000 3.093 61 I HA 0.589 4.759 4.170 -0.000 0.000 0.308 61 I C -2.157 173.945 176.117 -0.026 0.000 1.303 61 I CA -0.323 60.928 61.300 -0.082 0.000 0.975 61 I CB 2.604 40.534 38.000 -0.115 0.000 1.286 61 I HN 0.798 nan 8.210 nan 0.000 0.459 62 D N 2.742 123.120 120.400 -0.037 0.000 2.734 62 D HA 0.328 4.968 4.640 -0.000 0.000 0.224 62 D C -2.050 174.444 176.300 0.323 0.000 1.222 62 D CA -0.142 53.940 54.000 0.137 0.000 0.761 62 D CB 1.233 42.072 40.800 0.065 0.000 1.569 62 D HN 0.258 nan 8.370 nan 0.000 0.477 63 W N 2.079 123.652 121.300 0.456 0.000 2.375 63 W HA 0.755 5.415 4.660 -0.000 0.000 0.336 63 W C 0.568 177.450 176.519 0.606 0.000 1.160 63 W CA -0.607 57.072 57.345 0.555 0.000 1.266 63 W CB 1.150 30.857 29.460 0.412 0.000 1.195 63 W HN 0.440 nan 8.180 nan 0.000 0.599 64 A N 1.462 124.538 122.820 0.427 0.000 2.264 64 A HA 0.541 4.861 4.320 -0.000 0.000 0.304 64 A C 0.056 177.677 177.584 0.061 0.000 1.100 64 A CA -0.606 51.197 52.037 -0.391 0.000 0.839 64 A CB 0.726 19.214 19.000 -0.853 0.000 1.121 64 A HN 0.518 nan 8.150 nan 0.000 0.496 65 S N 0.728 116.439 115.700 0.018 0.000 2.552 65 S HA 0.179 4.649 4.470 -0.000 0.000 0.289 65 S C -1.436 173.208 174.600 0.074 0.000 1.304 65 S CA -0.820 57.428 58.200 0.079 0.000 1.063 65 S CB 0.205 63.467 63.200 0.105 0.000 0.848 65 S HN 0.422 nan 8.310 nan 0.000 0.499 66 P HA -0.182 nan 4.420 nan 0.000 0.217 66 P C 1.242 178.510 177.300 -0.053 0.000 1.148 66 P CA 1.268 64.359 63.100 -0.015 0.000 0.834 66 P CB 0.052 31.695 31.700 -0.094 0.000 0.783 67 E N -1.184 118.919 120.200 -0.163 0.000 2.130 67 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 67 E C 0.956 177.339 176.600 -0.363 0.000 0.998 67 E CA 1.247 57.466 56.400 -0.302 0.000 0.806 67 E CB -0.343 29.092 29.700 -0.443 0.000 0.738 67 E HN 0.336 nan 8.360 nan 0.000 0.459 68 Y N -0.857 119.391 120.300 -0.087 0.000 2.478 68 Y HA 0.339 4.889 4.550 -0.000 0.000 0.261 68 Y C 1.048 176.935 175.900 -0.021 0.000 1.127 68 Y CA 0.346 58.406 58.100 -0.066 0.000 1.288 68 Y CB 1.340 39.746 38.460 -0.089 0.000 1.084 68 Y HN 0.209 nan 8.280 nan 0.000 0.530 69 G N 0.268 109.151 108.800 0.138 0.000 2.343 69 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.562 69 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.562 69 G C -1.228 173.782 174.900 0.183 0.000 1.269 69 G CA -1.324 43.846 45.100 0.116 0.000 1.011 69 G HN -0.087 nan 8.290 nan 0.000 0.498 70 R N 0.299 120.897 120.500 0.163 0.000 2.419 70 R HA 0.430 4.770 4.340 -0.000 0.000 0.305 70 R C -0.097 176.421 176.300 0.362 0.000 1.242 70 R CA 0.062 56.334 56.100 0.287 0.000 1.105 70 R CB -0.682 29.669 30.300 0.084 0.000 1.116 70 R HN 0.438 nan 8.270 nan 0.000 0.523 71 I N 4.090 124.957 120.570 0.495 0.000 2.498 71 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 71 I C 0.031 176.506 176.117 0.596 0.000 1.032 71 I CA -0.699 60.900 61.300 0.499 0.000 1.073 71 I CB 2.100 40.292 38.000 0.319 0.000 1.251 71 I HN 0.231 nan 8.210 nan 0.000 0.426 72 I N 4.435 125.338 120.570 0.555 0.000 2.689 72 I HA 0.723 4.893 4.170 -0.000 0.000 0.299 72 I C -0.309 176.027 176.117 0.364 0.000 1.059 72 I CA -0.669 60.820 61.300 0.314 0.000 1.055 72 I CB 2.260 40.157 38.000 -0.172 0.000 1.243 72 I HN 0.619 nan 8.210 nan 0.000 0.425 73 A N 3.599 126.496 122.820 0.127 0.000 2.365 73 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 73 A C -0.674 176.898 177.584 -0.020 0.000 1.091 73 A CA -0.482 51.520 52.037 -0.058 0.000 0.763 73 A CB 1.486 20.172 19.000 -0.523 0.000 1.248 73 A HN 0.681 nan 8.150 nan 0.000 0.442 74 S N 0.551 116.309 115.700 0.097 0.000 2.538 74 S HA 0.834 5.304 4.470 -0.000 0.000 0.288 74 S C -0.415 174.183 174.600 -0.003 0.000 1.108 74 S CA -0.152 58.108 58.200 0.100 0.000 0.971 74 S CB 1.693 65.095 63.200 0.336 0.000 1.041 74 S HN 1.898 nan 8.310 nan 0.000 0.483 75 A N 1.526 124.249 122.820 -0.163 0.000 2.337 75 A HA 0.899 5.219 4.320 -0.000 0.000 0.329 75 A C -0.041 177.276 177.584 -0.445 0.000 1.146 75 A CA -0.729 51.159 52.037 -0.248 0.000 0.800 75 A CB 1.553 20.448 19.000 -0.174 0.000 1.220 75 A HN 1.023 nan 8.150 nan 0.000 0.472 76 S N -0.092 115.305 115.700 -0.504 0.000 2.627 76 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 76 S C -0.199 174.282 174.600 -0.198 0.000 1.127 76 S CA -0.405 57.466 58.200 -0.547 0.000 0.863 76 S CB 0.631 63.266 63.200 -0.941 0.000 1.121 76 S HN 0.516 nan 8.310 nan 0.000 0.479 77 Y N 1.585 121.714 120.300 -0.284 0.000 2.571 77 Y HA 0.041 4.591 4.550 -0.000 0.000 0.294 77 Y C 1.529 177.358 175.900 -0.119 0.000 1.141 77 Y CA 0.780 58.752 58.100 -0.212 0.000 1.308 77 Y CB -0.533 37.804 38.460 -0.206 0.000 1.002 77 Y HN 0.691 nan 8.280 nan 0.000 0.551 78 D N -0.213 120.221 120.400 0.057 0.000 2.395 78 D HA -0.052 4.588 4.640 -0.000 0.000 0.250 78 D C 0.262 176.582 176.300 0.034 0.000 1.203 78 D CA 0.011 54.044 54.000 0.055 0.000 0.872 78 D CB -0.750 40.101 40.800 0.086 0.000 0.941 78 D HN 0.181 nan 8.370 nan 0.000 0.504 79 K N -1.770 118.640 120.400 0.016 0.000 3.020 79 K HA -0.209 4.111 4.320 -0.000 0.000 0.266 79 K C -0.003 176.589 176.600 -0.013 0.000 1.067 79 K CA 1.102 57.389 56.287 -0.001 0.000 0.780 79 K CB -2.237 30.265 32.500 0.003 0.000 1.220 79 K HN 0.385 nan 8.250 nan 0.000 0.483 80 T N -0.451 114.090 114.554 -0.021 0.000 2.906 80 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 80 T C -1.172 173.505 174.700 -0.038 0.000 1.075 80 T CA -0.701 61.392 62.100 -0.012 0.000 1.005 80 T CB 1.909 70.820 68.868 0.070 0.000 1.136 80 T HN -0.006 nan 8.240 nan 0.000 0.498 81 V N 4.325 124.190 119.914 -0.080 0.000 2.487 81 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 81 V C -0.350 175.660 176.094 -0.140 0.000 1.028 81 V CA -0.772 61.456 62.300 -0.122 0.000 0.860 81 V CB 1.859 33.520 31.823 -0.269 0.000 0.991 81 V HN 0.789 nan 8.190 nan 0.000 0.427 82 K N 4.484 124.854 120.400 -0.049 0.000 2.267 82 K HA 0.788 5.108 4.320 -0.000 0.000 0.246 82 K C -1.492 174.820 176.600 -0.480 0.000 0.954 82 K CA -0.803 55.289 56.287 -0.325 0.000 0.824 82 K CB 2.636 34.915 32.500 -0.369 0.000 1.167 82 K HN 0.423 nan 8.250 nan 0.000 0.431 83 L N 1.948 122.718 121.223 -0.756 0.000 2.341 83 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 83 L C -1.417 175.081 176.870 -0.619 0.000 1.005 83 L CA -0.693 53.828 54.840 -0.533 0.000 0.818 83 L CB 0.971 42.733 42.059 -0.495 0.000 1.259 83 L HN 0.542 nan 8.230 nan 0.000 0.418 84 W N 1.513 122.892 121.300 0.132 0.000 2.864 84 W HA 0.665 5.325 4.660 -0.000 0.000 0.343 84 W C -0.435 176.281 176.519 0.328 0.000 1.109 84 W CA -0.568 56.908 57.345 0.218 0.000 1.192 84 W CB 1.425 31.069 29.460 0.306 0.000 1.426 84 W HN 0.298 nan 8.180 nan 0.000 0.529 85 E N 1.485 121.933 120.200 0.413 0.000 2.260 85 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 85 E C -1.068 175.383 176.600 -0.248 0.000 0.887 85 E CA -0.746 55.742 56.400 0.146 0.000 0.777 85 E CB 1.544 31.294 29.700 0.084 0.000 1.205 85 E HN 0.569 nan 8.360 nan 0.000 0.414 86 E N 3.696 123.382 120.200 -0.857 0.000 2.498 86 E HA -0.090 4.260 4.350 -0.000 0.000 0.252 86 E C -0.870 175.404 176.600 -0.544 0.000 1.025 86 E CA 0.120 55.778 56.400 -1.237 0.000 0.938 86 E CB 0.450 29.323 29.700 -1.378 0.000 0.947 86 E HN 0.343 nan 8.360 nan 0.000 0.478 87 D N 6.801 126.944 120.400 -0.428 0.000 2.428 87 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 87 D C -1.737 174.440 176.300 -0.205 0.000 1.123 87 D CA -2.485 51.376 54.000 -0.232 0.000 0.869 87 D CB 1.348 42.051 40.800 -0.161 0.000 1.032 87 D HN 0.274 nan 8.370 nan 0.000 0.506 88 P HA -0.013 nan 4.420 nan 0.000 0.239 88 P C -0.054 177.203 177.300 -0.073 0.000 1.184 88 P CA 0.305 63.339 63.100 -0.110 0.000 0.760 88 P CB 0.467 32.114 31.700 -0.088 0.000 0.884 89 D N -0.377 119.979 120.400 -0.073 0.000 2.319 89 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 89 D C 0.423 176.696 176.300 -0.045 0.000 1.094 89 D CA 0.640 54.609 54.000 -0.050 0.000 0.856 89 D CB 0.333 41.105 40.800 -0.046 0.000 0.915 89 D HN 0.250 nan 8.370 nan 0.000 0.517 90 Q N 0.810 120.577 119.800 -0.054 0.000 2.356 90 Q HA 0.196 4.536 4.340 -0.000 0.000 0.270 90 Q C 0.189 176.174 176.000 -0.024 0.000 1.058 90 Q CA -0.545 55.234 55.803 -0.041 0.000 0.802 90 Q CB 2.355 31.059 28.738 -0.057 0.000 1.303 90 Q HN 0.080 nan 8.270 nan 0.000 0.444 91 E N 1.543 121.739 120.200 -0.007 0.000 2.458 91 E HA -0.058 4.292 4.350 -0.000 0.000 0.264 91 E C -0.271 176.344 176.600 0.025 0.000 1.097 91 E CA 0.457 56.862 56.400 0.008 0.000 0.973 91 E CB 0.717 30.424 29.700 0.012 0.000 0.963 91 E HN 0.398 nan 8.360 nan 0.000 0.451 92 E N -0.293 119.931 120.200 0.040 0.000 2.373 92 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 92 E C -0.042 176.595 176.600 0.062 0.000 1.073 92 E CA -0.427 56.016 56.400 0.071 0.000 0.894 92 E CB 0.590 30.337 29.700 0.079 0.000 1.008 92 E HN 0.524 nan 8.360 nan 0.000 0.420 93 C N 2.066 121.413 119.300 0.080 0.000 4.365 93 C HA -0.134 4.326 4.460 -0.000 0.000 0.299 93 C C 1.439 176.463 174.990 0.056 0.000 1.409 93 C CA 0.923 59.976 59.018 0.059 0.000 2.007 93 C CB -3.014 24.743 27.740 0.028 0.000 1.264 93 C HN 0.814 nan 8.230 nan 0.000 0.777 94 S N -1.456 114.283 115.700 0.065 0.000 2.559 94 S HA 0.452 4.922 4.470 -0.000 0.000 0.226 94 S C 1.549 176.184 174.600 0.059 0.000 1.000 94 S CA 1.137 59.365 58.200 0.047 0.000 0.948 94 S CB 0.686 63.903 63.200 0.028 0.000 0.870 94 S HN 2.223 nan 8.310 nan 0.000 0.497 95 G N 2.433 111.292 108.800 0.099 0.000 2.257 95 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 95 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 95 G C 0.741 175.670 174.900 0.048 0.000 0.984 95 G CA 0.534 45.715 45.100 0.134 0.000 0.626 95 G HN 0.571 nan 8.290 nan 0.000 0.540 96 R N -0.546 119.954 120.500 0.000 0.000 2.662 96 R HA 0.337 4.677 4.340 -0.000 0.000 0.396 96 R C 1.663 177.908 176.300 -0.091 0.000 1.096 96 R CA -0.090 55.973 56.100 -0.061 0.000 1.081 96 R CB 0.391 30.674 30.300 -0.029 0.000 1.382 96 R HN 0.296 nan 8.270 nan 0.000 0.580 97 R N -0.178 120.279 120.500 -0.071 0.000 2.310 97 R HA 0.053 4.393 4.340 -0.000 0.000 0.202 97 R C -0.693 175.414 176.300 -0.323 0.000 0.933 97 R CA 0.551 56.589 56.100 -0.105 0.000 1.054 97 R CB 0.415 30.738 30.300 0.039 0.000 0.985 97 R HN 0.034 nan 8.270 nan 0.000 0.489 98 W N -0.079 120.928 121.300 -0.489 0.000 2.781 98 W HA 0.438 5.098 4.660 -0.000 0.000 0.333 98 W C -0.715 175.592 176.519 -0.354 0.000 1.047 98 W CA -0.801 56.230 57.345 -0.523 0.000 1.236 98 W CB 1.222 30.030 29.460 -1.086 0.000 1.394 98 W HN -0.176 nan 8.180 nan 0.000 0.466 99 N N 2.706 121.445 118.700 0.065 0.000 2.405 99 N HA 0.217 4.957 4.740 -0.000 0.000 0.299 99 N C -0.739 174.882 175.510 0.185 0.000 1.075 99 N CA -0.632 52.479 53.050 0.102 0.000 0.884 99 N CB 1.744 40.234 38.487 0.004 0.000 1.194 99 N HN 0.387 nan 8.380 nan 0.000 0.491 100 K N 3.414 123.846 120.400 0.054 0.000 2.383 100 K HA 0.121 4.441 4.320 -0.000 0.000 0.286 100 K C 0.934 177.390 176.600 -0.241 0.000 1.051 100 K CA -0.072 55.985 56.287 -0.383 0.000 0.974 100 K CB 0.548 32.727 32.500 -0.536 0.000 0.968 100 K HN 0.529 nan 8.250 nan 0.000 0.475 101 L N 3.556 124.626 121.223 -0.255 0.000 2.162 101 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 101 L C 0.784 177.574 176.870 -0.132 0.000 1.086 101 L CA 0.284 55.063 54.840 -0.102 0.000 0.778 101 L CB 0.030 42.093 42.059 0.007 0.000 0.928 101 L HN 0.876 nan 8.230 nan 0.000 0.446 102 C N -4.018 115.113 119.300 -0.283 0.000 3.165 102 C HA 0.489 4.949 4.460 -0.000 0.000 0.345 102 C C -0.693 174.086 174.990 -0.351 0.000 1.367 102 C CA -0.944 57.929 59.018 -0.242 0.000 1.205 102 C CB 1.300 28.968 27.740 -0.120 0.000 1.447 102 C HN 0.022 nan 8.230 nan 0.000 0.451 103 T N 2.312 116.716 114.554 -0.251 0.000 2.906 103 T HA 0.554 4.904 4.350 -0.000 0.000 0.302 103 T C -0.611 173.974 174.700 -0.192 0.000 1.002 103 T CA -0.240 61.716 62.100 -0.239 0.000 0.988 103 T CB 0.787 69.553 68.868 -0.171 0.000 0.972 103 T HN 0.680 nan 8.240 nan 0.000 0.447 104 L N 4.703 125.764 121.223 -0.270 0.000 2.278 104 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 104 L C 0.946 177.710 176.870 -0.177 0.000 1.072 104 L CA -0.563 54.106 54.840 -0.285 0.000 0.819 104 L CB 0.244 41.901 42.059 -0.670 0.000 1.176 104 L HN 0.714 nan 8.230 nan 0.000 0.435 105 N N 1.029 119.687 118.700 -0.070 0.000 2.497 105 N HA 0.065 4.805 4.740 -0.000 0.000 0.284 105 N C -0.375 175.143 175.510 0.014 0.000 1.459 105 N CA -0.322 52.711 53.050 -0.029 0.000 0.899 105 N CB 0.640 39.116 38.487 -0.018 0.000 1.316 105 N HN 0.529 nan 8.380 nan 0.000 0.500 106 D N 0.629 121.064 120.400 0.058 0.000 2.224 106 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 106 D C 0.693 177.023 176.300 0.051 0.000 0.965 106 D CA 0.734 54.787 54.000 0.088 0.000 0.852 106 D CB 0.160 41.071 40.800 0.185 0.000 0.947 106 D HN 0.238 nan 8.370 nan 0.000 0.494 107 S N 0.315 116.036 115.700 0.034 0.000 2.560 107 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 107 S C 0.934 175.533 174.600 -0.001 0.000 1.327 107 S CA -0.236 57.968 58.200 0.007 0.000 1.055 107 S CB 0.417 63.608 63.200 -0.013 0.000 0.868 107 S HN 0.235 nan 8.310 nan 0.000 0.506 108 K N 2.791 123.185 120.400 -0.009 0.000 2.387 108 K HA 0.358 4.678 4.320 -0.000 0.000 0.203 108 K C 0.575 177.169 176.600 -0.011 0.000 1.030 108 K CA -0.432 55.851 56.287 -0.008 0.000 1.099 108 K CB 0.513 33.008 32.500 -0.007 0.000 0.863 108 K HN 0.481 nan 8.250 nan 0.000 0.529 109 G N 0.292 109.081 108.800 -0.018 0.000 2.619 109 G HA2 0.327 4.287 3.960 -0.000 0.000 0.296 109 G HA3 0.327 4.287 3.960 -0.000 0.000 0.296 109 G C -1.036 173.858 174.900 -0.011 0.000 1.334 109 G CA -0.702 44.389 45.100 -0.014 0.000 0.934 109 G HN 0.038 nan 8.290 nan 0.000 0.476 110 S N -0.509 115.187 115.700 -0.007 0.000 2.561 110 S HA 0.086 4.556 4.470 -0.000 0.000 0.294 110 S C 0.311 174.962 174.600 0.084 0.000 1.294 110 S CA 0.074 58.277 58.200 0.005 0.000 1.055 110 S CB 0.302 63.366 63.200 -0.227 0.000 0.819 110 S HN 0.388 nan 8.310 nan 0.000 0.503 111 L N 3.011 124.284 121.223 0.083 0.000 2.275 111 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 111 L C 0.114 177.029 176.870 0.075 0.000 1.046 111 L CA -0.368 54.506 54.840 0.057 0.000 0.805 111 L CB 0.610 42.641 42.059 -0.047 0.000 1.193 111 L HN 0.735 nan 8.230 nan 0.000 0.426 112 Y N 0.426 120.722 120.300 -0.007 0.000 2.479 112 Y HA 0.155 4.705 4.550 -0.000 0.000 0.283 112 Y C 1.320 177.217 175.900 -0.005 0.000 1.109 112 Y CA 0.134 58.266 58.100 0.052 0.000 1.239 112 Y CB 0.785 39.349 38.460 0.174 0.000 1.108 112 Y HN 0.554 nan 8.280 nan 0.000 0.548 113 S N -0.775 115.008 115.700 0.138 0.000 2.569 113 S HA 0.773 5.243 4.470 -0.000 0.000 0.280 113 S C -1.761 172.842 174.600 0.005 0.000 1.111 113 S CA -0.572 57.669 58.200 0.068 0.000 0.887 113 S CB 1.474 64.738 63.200 0.107 0.000 1.095 113 S HN -0.250 nan 8.310 nan 0.000 0.476 114 V N 4.507 124.414 119.914 -0.011 0.000 2.653 114 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 114 V C -1.443 174.636 176.094 -0.025 0.000 1.097 114 V CA -0.697 61.571 62.300 -0.054 0.000 0.908 114 V CB 2.026 33.763 31.823 -0.144 0.000 1.024 114 V HN 0.784 nan 8.190 nan 0.000 0.435 115 K N 4.102 124.544 120.400 0.071 0.000 2.427 115 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 115 K C -1.021 175.773 176.600 0.323 0.000 0.931 115 K CA -0.571 55.844 56.287 0.213 0.000 0.793 115 K CB 2.413 35.131 32.500 0.364 0.000 1.211 115 K HN 0.377 nan 8.250 nan 0.000 0.426 116 F N 1.203 121.308 119.950 0.258 0.000 2.418 116 F HA 0.318 4.845 4.527 -0.000 0.000 0.341 116 F C 1.160 176.804 175.800 -0.259 0.000 1.120 116 F CA -0.416 57.633 58.000 0.082 0.000 1.232 116 F CB 0.769 39.821 39.000 0.086 0.000 1.175 116 F HN 0.551 nan 8.300 nan 0.000 0.569 117 A N 4.451 126.953 122.820 -0.529 0.000 2.304 117 A HA 0.529 4.849 4.320 -0.000 0.000 0.271 117 A C -2.413 174.822 177.584 -0.582 0.000 1.091 117 A CA -1.599 49.563 52.037 -1.458 0.000 0.812 117 A CB -0.436 17.416 19.000 -1.914 0.000 1.056 117 A HN 0.515 nan 8.150 nan 0.000 0.489 118 P HA 0.055 nan 4.420 nan 0.000 0.261 118 P C 0.859 178.071 177.300 -0.146 0.000 1.173 118 P CA 0.962 63.999 63.100 -0.106 0.000 0.760 118 P CB 0.593 32.350 31.700 0.096 0.000 0.783 119 A N 4.518 127.338 122.820 0.001 0.000 2.009 119 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 119 A C 1.824 179.433 177.584 0.041 0.000 1.175 119 A CA 1.958 54.042 52.037 0.079 0.000 0.651 119 A CB -1.523 17.559 19.000 0.137 0.000 0.815 119 A HN 0.802 nan 8.150 nan 0.000 0.459 120 H N -0.746 118.288 119.070 -0.059 0.000 2.568 120 H HA 0.091 4.647 4.556 -0.000 0.000 0.281 120 H C 1.007 176.285 175.328 -0.082 0.000 1.028 120 H CA 1.152 57.148 56.048 -0.086 0.000 1.199 120 H CB -0.409 29.267 29.762 -0.143 0.000 1.352 120 H HN 0.487 nan 8.280 nan 0.000 0.605 121 L N 0.351 121.230 121.223 -0.573 0.000 2.857 121 L HA 0.328 4.668 4.340 -0.000 0.000 0.249 121 L C 0.884 177.602 176.870 -0.252 0.000 1.172 121 L CA 0.182 54.737 54.840 -0.476 0.000 0.980 121 L CB 0.345 42.055 42.059 -0.582 0.000 1.299 121 L HN 0.556 nan 8.230 nan 0.000 0.535 122 G N 0.993 109.722 108.800 -0.118 0.000 2.728 122 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.294 122 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.294 122 G C -0.920 173.787 174.900 -0.321 0.000 1.342 122 G CA -0.814 44.273 45.100 -0.021 0.000 0.866 122 G HN -0.030 nan 8.290 nan 0.000 0.534 123 L N 0.995 121.863 121.223 -0.593 0.000 2.462 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.283 123 L C 0.592 177.224 176.870 -0.397 0.000 1.166 123 L CA 0.526 54.834 54.840 -0.886 0.000 0.964 123 L CB -0.314 41.178 42.059 -0.944 0.000 1.294 123 L HN 0.667 nan 8.230 nan 0.000 0.449 124 K N 3.889 124.175 120.400 -0.189 0.000 2.435 124 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 124 K C -1.605 175.171 176.600 0.293 0.000 0.954 124 K CA -0.869 55.442 56.287 0.040 0.000 0.820 124 K CB 1.736 34.135 32.500 -0.169 0.000 1.292 124 K HN 0.400 nan 8.250 nan 0.000 0.436 125 L N -0.746 120.763 121.223 0.477 0.000 2.479 125 L HA 0.937 5.277 4.340 -0.000 0.000 0.255 125 L C -1.725 175.471 176.870 0.544 0.000 1.026 125 L CA -0.811 54.317 54.840 0.480 0.000 0.842 125 L CB 1.599 43.826 42.059 0.280 0.000 1.444 125 L HN 0.593 nan 8.230 nan 0.000 0.409 126 A N 0.135 123.254 122.820 0.498 0.000 2.475 126 A HA 0.950 5.270 4.320 -0.000 0.000 0.301 126 A C -0.600 177.057 177.584 0.121 0.000 1.059 126 A CA -0.028 52.195 52.037 0.310 0.000 0.710 126 A CB 1.265 20.353 19.000 0.148 0.000 1.288 126 A HN 1.814 nan 8.150 nan 0.000 0.408 127 C N 0.427 119.765 119.300 0.064 0.000 3.090 127 C HA 0.933 5.393 4.460 -0.000 0.000 0.305 127 C C -1.275 173.699 174.990 -0.027 0.000 1.292 127 C CA -0.869 58.150 59.018 0.002 0.000 1.482 127 C CB 0.591 28.313 27.740 -0.031 0.000 1.897 127 C HN 1.242 nan 8.230 nan 0.000 0.469 128 L N 1.465 122.662 121.223 -0.042 0.000 2.445 128 L HA 0.935 5.275 4.340 -0.000 0.000 0.262 128 L C 0.117 176.887 176.870 -0.167 0.000 0.974 128 L CA 0.667 55.443 54.840 -0.106 0.000 0.822 128 L CB 2.047 44.067 42.059 -0.064 0.000 1.339 128 L HN 1.327 nan 8.230 nan 0.000 0.409 129 G N 2.292 110.885 108.800 -0.345 0.000 3.107 129 G HA2 0.213 4.173 3.960 -0.000 0.000 0.233 129 G HA3 0.213 4.173 3.960 -0.000 0.000 0.233 129 G C 0.025 174.454 174.900 -0.785 0.000 1.168 129 G CA 0.065 44.950 45.100 -0.359 0.000 0.801 129 G HN 0.625 nan 8.290 nan 0.000 0.605 130 N N 0.614 119.100 118.700 -0.357 0.000 2.135 130 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 130 N C 1.310 176.688 175.510 -0.221 0.000 1.027 130 N CA 1.321 54.205 53.050 -0.277 0.000 0.849 130 N CB 0.040 38.508 38.487 -0.033 0.000 1.002 130 N HN 0.545 nan 8.380 nan 0.000 0.425 131 D N 0.344 120.650 120.400 -0.158 0.000 2.407 131 D HA -0.016 4.624 4.640 -0.000 0.000 0.234 131 D C 1.117 177.351 176.300 -0.109 0.000 1.029 131 D CA 0.541 54.483 54.000 -0.096 0.000 0.937 131 D CB -0.998 39.763 40.800 -0.065 0.000 0.882 131 D HN 0.258 nan 8.370 nan 0.000 0.531 132 G N 0.089 108.769 108.800 -0.201 0.000 2.309 132 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.286 132 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.286 132 G C 0.138 174.989 174.900 -0.082 0.000 1.002 132 G CA 0.496 45.526 45.100 -0.116 0.000 0.786 132 G HN 0.532 nan 8.290 nan 0.000 0.511 133 I N 0.152 120.652 120.570 -0.116 0.000 2.354 133 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 133 I C 0.706 176.758 176.117 -0.108 0.000 0.989 133 I CA -0.869 60.379 61.300 -0.087 0.000 1.188 133 I CB 1.603 39.566 38.000 -0.061 0.000 1.342 133 I HN 0.058 nan 8.210 nan 0.000 0.457 134 L N 7.122 128.264 121.223 -0.135 0.000 2.395 134 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 134 L C -0.356 176.443 176.870 -0.118 0.000 1.133 134 L CA -0.289 54.448 54.840 -0.171 0.000 0.812 134 L CB 0.549 42.410 42.059 -0.329 0.000 1.125 134 L HN 0.648 nan 8.230 nan 0.000 0.452 135 R N 4.828 125.297 120.500 -0.053 0.000 2.522 135 R HA 0.522 4.862 4.340 -0.000 0.000 0.283 135 R C -1.608 174.753 176.300 0.101 0.000 1.074 135 R CA -0.669 55.442 56.100 0.018 0.000 0.925 135 R CB 1.878 32.285 30.300 0.178 0.000 1.205 135 R HN 0.560 nan 8.270 nan 0.000 0.436 136 L N 3.315 124.546 121.223 0.014 0.000 2.325 136 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 136 L C -1.053 175.843 176.870 0.044 0.000 1.023 136 L CA -0.897 54.035 54.840 0.153 0.000 0.811 136 L CB 1.132 43.278 42.059 0.146 0.000 1.249 136 L HN 0.503 nan 8.230 nan 0.000 0.431 137 Y N 0.285 120.722 120.300 0.229 0.000 2.391 137 Y HA 0.375 4.925 4.550 -0.000 0.000 0.341 137 Y C -0.792 175.331 175.900 0.372 0.000 0.965 137 Y CA -0.799 57.479 58.100 0.297 0.000 1.067 137 Y CB 2.152 40.812 38.460 0.333 0.000 1.199 137 Y HN 0.518 nan 8.280 nan 0.000 0.450 138 D N 1.476 122.057 120.400 0.301 0.000 2.498 138 D HA 0.583 5.223 4.640 -0.000 0.000 0.247 138 D C -0.845 175.225 176.300 -0.383 0.000 1.070 138 D CA -0.577 53.412 54.000 -0.018 0.000 0.842 138 D CB 1.733 42.493 40.800 -0.067 0.000 1.361 138 D HN 0.584 nan 8.370 nan 0.000 0.484 139 A N 2.962 125.221 122.820 -0.934 0.000 3.126 139 A HA 0.189 4.509 4.320 -0.000 0.000 0.268 139 A C 1.358 178.628 177.584 -0.523 0.000 1.605 139 A CA -0.220 51.122 52.037 -1.159 0.000 1.305 139 A CB -0.815 17.286 19.000 -1.498 0.000 1.160 139 A HN 0.753 nan 8.150 nan 0.000 0.609 140 L N -0.241 120.783 121.223 -0.331 0.000 2.211 140 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 140 L C 1.501 178.277 176.870 -0.157 0.000 1.092 140 L CA 1.480 56.205 54.840 -0.190 0.000 0.767 140 L CB -0.024 41.960 42.059 -0.125 0.000 0.894 140 L HN 0.727 nan 8.230 nan 0.000 0.437 141 E N 0.031 120.124 120.200 -0.179 0.000 2.916 141 E HA 0.145 4.495 4.350 -0.000 0.000 0.217 141 E C -1.821 174.704 176.600 -0.125 0.000 1.100 141 E CA -1.827 54.500 56.400 -0.121 0.000 0.891 141 E CB 0.955 30.599 29.700 -0.093 0.000 1.311 141 E HN 0.005 nan 8.360 nan 0.000 0.421 142 P HA -0.147 nan 4.420 nan 0.000 0.223 142 P C 0.964 178.248 177.300 -0.028 0.000 1.140 142 P CA 0.868 63.940 63.100 -0.047 0.000 0.783 142 P CB 0.287 32.018 31.700 0.051 0.000 0.759 143 S N -1.073 114.603 115.700 -0.040 0.000 2.382 143 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 143 S C 1.005 175.593 174.600 -0.021 0.000 1.027 143 S CA 1.037 59.220 58.200 -0.028 0.000 0.991 143 S CB -0.444 62.737 63.200 -0.032 0.000 0.823 143 S HN 0.248 nan 8.310 nan 0.000 0.469 144 D N 0.394 120.776 120.400 -0.031 0.000 2.440 144 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 144 D C 0.170 176.460 176.300 -0.017 0.000 1.180 144 D CA -0.222 53.770 54.000 -0.013 0.000 0.894 144 D CB 0.844 41.637 40.800 -0.012 0.000 1.111 144 D HN 0.099 nan 8.370 nan 0.000 0.544 145 L N 3.095 124.340 121.223 0.037 0.000 2.675 145 L HA 0.086 4.426 4.340 -0.000 0.000 0.238 145 L C 2.164 179.207 176.870 0.289 0.000 1.155 145 L CA 0.306 55.218 54.840 0.120 0.000 0.881 145 L CB -0.002 42.167 42.059 0.184 0.000 1.008 145 L HN 0.156 nan 8.230 nan 0.000 0.443 146 R N -0.316 120.291 120.500 0.179 0.000 2.156 146 R HA 0.050 4.390 4.340 -0.000 0.000 0.207 146 R C 0.849 177.326 176.300 0.294 0.000 1.040 146 R CA 0.295 56.526 56.100 0.218 0.000 1.013 146 R CB 0.198 30.556 30.300 0.097 0.000 0.931 146 R HN 0.267 nan 8.270 nan 0.000 0.465 147 S N 0.421 116.212 115.700 0.152 0.000 2.416 147 S HA 0.249 4.719 4.470 -0.000 0.000 0.287 147 S C -1.081 173.537 174.600 0.031 0.000 1.139 147 S CA -0.685 57.582 58.200 0.113 0.000 1.058 147 S CB 0.210 63.423 63.200 0.020 0.000 0.967 147 S HN 0.125 nan 8.310 nan 0.000 0.495 148 W N 1.709 123.044 121.300 0.057 0.000 2.532 148 W HA 0.468 5.128 4.660 -0.000 0.000 0.321 148 W C -0.110 176.498 176.519 0.147 0.000 1.037 148 W CA -0.545 56.866 57.345 0.110 0.000 1.220 148 W CB 1.715 31.259 29.460 0.139 0.000 1.361 148 W HN 0.472 nan 8.180 nan 0.000 0.468 149 T N 3.706 118.397 114.554 0.227 0.000 2.902 149 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 149 T C -0.758 173.944 174.700 0.004 0.000 1.009 149 T CA -0.733 61.434 62.100 0.113 0.000 1.051 149 T CB 1.188 70.062 68.868 0.010 0.000 0.999 149 T HN 0.206 nan 8.240 nan 0.000 0.474 150 L N 3.461 124.584 121.223 -0.167 0.000 2.454 150 L HA 0.264 4.604 4.340 -0.000 0.000 0.284 150 L C 1.308 178.004 176.870 -0.291 0.000 1.139 150 L CA 0.664 55.175 54.840 -0.547 0.000 0.911 150 L CB -0.343 41.446 42.059 -0.450 0.000 1.262 150 L HN 0.735 nan 8.230 nan 0.000 0.453 151 T N 1.387 115.794 114.554 -0.244 0.000 3.023 151 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 151 T C 0.556 175.191 174.700 -0.109 0.000 1.093 151 T CA 1.112 63.142 62.100 -0.116 0.000 1.129 151 T CB -0.062 68.781 68.868 -0.041 0.000 0.899 151 T HN 0.587 nan 8.240 nan 0.000 0.491 152 S N -0.484 115.125 115.700 -0.151 0.000 2.565 152 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 152 S C -2.030 172.489 174.600 -0.136 0.000 1.144 152 S CA -0.880 57.249 58.200 -0.119 0.000 0.849 152 S CB 1.463 64.611 63.200 -0.087 0.000 1.103 152 S HN 0.242 nan 8.310 nan 0.000 0.455 156 V N 1.633 121.586 119.914 0.065 0.000 2.358 156 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 156 V C 0.832 176.993 176.094 0.112 0.000 1.047 156 V CA 0.999 63.381 62.300 0.136 0.000 1.035 156 V CB -0.143 31.747 31.823 0.112 0.000 0.658 156 V HN 0.562 nan 8.190 nan 0.000 0.452 157 L N 0.878 122.154 121.223 0.088 0.000 2.388 157 L HA 0.264 4.604 4.340 -0.000 0.000 0.267 157 L C 1.186 178.087 176.870 0.050 0.000 0.995 157 L CA -0.137 54.745 54.840 0.070 0.000 0.864 157 L CB 1.788 43.901 42.059 0.089 0.000 1.216 157 L HN 0.271 nan 8.230 nan 0.000 0.430 158 S N 2.264 117.987 115.700 0.040 0.000 2.500 158 S HA 0.010 4.480 4.470 -0.000 0.000 0.239 158 S C 0.847 175.462 174.600 0.024 0.000 0.989 158 S CA 0.577 58.794 58.200 0.029 0.000 0.951 158 S CB -0.318 62.897 63.200 0.025 0.000 0.759 158 S HN 0.557 nan 8.310 nan 0.000 0.523 159 I N 3.173 123.759 120.570 0.027 0.000 2.325 159 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 159 I C -1.664 174.474 176.117 0.034 0.000 1.128 159 I CA -1.762 59.551 61.300 0.022 0.000 1.261 159 I CB 1.057 39.064 38.000 0.012 0.000 1.529 159 I HN 0.103 nan 8.210 nan 0.000 0.557 160 P HA 0.129 nan 4.420 nan 0.000 0.245 160 P C -1.893 175.437 177.300 0.051 0.000 1.206 160 P CA 0.108 63.240 63.100 0.052 0.000 0.781 160 P CB -0.788 30.934 31.700 0.036 0.000 0.994 161 P HA 0.382 nan 4.420 nan 0.000 0.282 161 P C -0.719 176.601 177.300 0.034 0.000 1.274 161 P CA 0.155 63.276 63.100 0.034 0.000 0.770 161 P CB 1.302 33.015 31.700 0.021 0.000 0.867 162 A N 3.168 126.018 122.820 0.049 0.000 2.569 162 A HA 0.361 4.681 4.320 -0.000 0.000 0.290 162 A C 0.741 178.363 177.584 0.063 0.000 1.136 162 A CA -0.647 51.414 52.037 0.041 0.000 0.710 162 A CB 0.841 19.860 19.000 0.031 0.000 1.303 162 A HN 0.407 nan 8.150 nan 0.000 0.413 163 N N 0.478 119.209 118.700 0.052 0.000 2.626 163 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 163 N C 0.545 176.137 175.510 0.138 0.000 1.213 163 N CA 1.340 54.431 53.050 0.068 0.000 0.914 163 N CB -0.607 37.906 38.487 0.043 0.000 0.994 163 N HN 0.741 nan 8.380 nan 0.000 0.447 164 H N -1.323 117.753 119.070 0.010 0.000 2.880 164 H HA -0.171 4.385 4.556 -0.000 0.000 0.304 164 H C -0.309 175.031 175.328 0.020 0.000 1.259 164 H CA 1.083 57.139 56.048 0.013 0.000 1.153 164 H CB -1.051 28.712 29.762 0.001 0.000 1.395 164 H HN 0.303 nan 8.280 nan 0.000 0.420 165 L N -0.780 120.409 121.223 -0.056 0.000 2.923 165 L HA 0.099 4.439 4.340 -0.000 0.000 0.161 165 L C 0.847 177.702 176.870 -0.025 0.000 1.202 165 L CA -0.178 54.636 54.840 -0.042 0.000 0.920 165 L CB -0.231 41.835 42.059 0.013 0.000 1.773 165 L HN 0.036 nan 8.230 nan 0.000 0.532 166 Q N 2.633 122.423 119.800 -0.017 0.000 3.004 166 Q HA 0.151 4.491 4.340 -0.000 0.000 0.256 166 Q C -0.632 175.321 176.000 -0.078 0.000 1.387 166 Q CA -0.095 55.692 55.803 -0.026 0.000 0.962 166 Q CB -0.032 28.688 28.738 -0.029 0.000 1.676 166 Q HN 0.327 nan 8.270 nan 0.000 0.568 167 S N 0.173 115.825 115.700 -0.079 0.000 2.672 167 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 167 S C -1.231 173.193 174.600 -0.295 0.000 1.145 167 S CA -1.022 57.050 58.200 -0.214 0.000 1.013 167 S CB 2.244 65.382 63.200 -0.103 0.000 1.017 167 S HN 0.234 nan 8.310 nan 0.000 0.487 168 D N 1.092 121.164 120.400 -0.546 0.000 2.527 168 D HA 0.730 5.370 4.640 -0.000 0.000 0.233 168 D C -1.520 174.279 176.300 -0.835 0.000 1.063 168 D CA -0.436 53.315 54.000 -0.415 0.000 0.880 168 D CB 1.581 42.282 40.800 -0.164 0.000 1.457 168 D HN 0.451 nan 8.370 nan 0.000 0.475 169 F N 0.391 120.192 119.950 -0.248 0.000 2.591 169 F HA 0.514 5.041 4.527 -0.000 0.000 0.309 169 F C -0.283 175.499 175.800 -0.030 0.000 1.098 169 F CA -0.648 57.251 58.000 -0.169 0.000 0.937 169 F CB 1.725 40.584 39.000 -0.234 0.000 1.250 169 F HN 0.227 nan 8.300 nan 0.000 0.447 170 C N 2.524 121.896 119.300 0.120 0.000 2.994 170 C HA 0.855 5.315 4.460 -0.000 0.000 0.305 170 C C -0.824 174.205 174.990 0.065 0.000 1.251 170 C CA -1.195 57.877 59.018 0.091 0.000 1.478 170 C CB 1.930 29.697 27.740 0.046 0.000 1.922 170 C HN 0.708 nan 8.230 nan 0.000 0.472 171 L N 1.448 122.710 121.223 0.065 0.000 2.409 171 L HA 0.804 5.144 4.340 -0.000 0.000 0.262 171 L C -0.400 176.517 176.870 0.078 0.000 0.992 171 L CA -0.113 54.737 54.840 0.017 0.000 0.817 171 L CB 2.063 44.101 42.059 -0.035 0.000 1.350 171 L HN 0.713 nan 8.230 nan 0.000 0.411 172 S N 0.735 116.475 115.700 0.066 0.000 2.550 172 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 172 S C -1.411 173.307 174.600 0.197 0.000 1.110 172 S CA -0.646 57.685 58.200 0.218 0.000 1.013 172 S CB 0.490 63.884 63.200 0.322 0.000 1.152 172 S HN 0.435 nan 8.310 nan 0.000 0.450 173 W N 2.552 123.906 121.300 0.089 0.000 2.049 173 W HA 0.431 5.091 4.660 -0.000 0.000 0.356 173 W C 0.991 177.270 176.519 -0.399 0.000 1.323 173 W CA -0.400 56.887 57.345 -0.097 0.000 1.336 173 W CB 0.300 29.728 29.460 -0.054 0.000 1.176 173 W HN 0.650 nan 8.180 nan 0.000 0.623 174 C N 4.194 123.187 119.300 -0.512 0.000 2.303 174 C HA 0.276 4.736 4.460 -0.000 0.000 0.341 174 C C -0.868 173.913 174.990 -0.349 0.000 1.244 174 C CA -2.055 56.246 59.018 -1.195 0.000 1.765 174 C CB -0.373 26.548 27.740 -1.366 0.000 2.379 174 C HN 0.435 nan 8.230 nan 0.000 0.530 175 P HA -0.091 nan 4.420 nan 0.000 0.214 175 P C 0.652 177.936 177.300 -0.027 0.000 1.163 175 P CA 0.950 64.043 63.100 -0.012 0.000 0.883 175 P CB -0.075 31.648 31.700 0.039 0.000 0.788 176 S N -0.006 115.657 115.700 -0.061 0.000 3.074 176 S HA -0.148 4.322 4.470 -0.000 0.000 0.359 176 S C 1.564 175.989 174.600 -0.291 0.000 1.207 176 S CA -0.004 58.144 58.200 -0.087 0.000 1.061 176 S CB -0.127 63.080 63.200 0.011 0.000 0.769 176 S HN 0.160 nan 8.310 nan 0.000 0.512 177 R N 4.040 124.160 120.500 -0.634 0.000 2.153 177 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 177 R C 0.345 176.163 176.300 -0.803 0.000 1.072 177 R CA 1.217 56.473 56.100 -1.406 0.000 0.990 177 R CB -0.253 29.279 30.300 -1.280 0.000 0.889 177 R HN 0.595 nan 8.270 nan 0.000 0.452 178 F N 1.572 121.395 119.950 -0.212 0.000 2.954 178 F HA 0.385 4.912 4.527 -0.000 0.000 0.300 178 F C -0.012 175.774 175.800 -0.023 0.000 1.206 178 F CA -0.294 57.658 58.000 -0.081 0.000 1.345 178 F CB 0.368 39.341 39.000 -0.046 0.000 1.206 178 F HN -0.030 nan 8.300 nan 0.000 0.537 179 S N 0.924 116.677 115.700 0.088 0.000 2.542 179 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 179 S C -2.882 171.785 174.600 0.112 0.000 1.148 179 S CA -1.333 56.936 58.200 0.115 0.000 0.886 179 S CB 1.354 64.620 63.200 0.111 0.000 1.109 179 S HN -0.015 nan 8.310 nan 0.000 0.458 180 P HA 0.005 nan 4.420 nan 0.000 0.260 180 P C -0.271 177.098 177.300 0.115 0.000 1.172 180 P CA 0.165 63.337 63.100 0.120 0.000 0.760 180 P CB 0.117 31.891 31.700 0.122 0.000 0.773 181 E N 4.405 124.678 120.200 0.121 0.000 2.652 181 E HA -0.081 4.269 4.350 -0.000 0.000 0.255 181 E C -0.226 176.453 176.600 0.131 0.000 0.952 181 E CA 0.458 56.935 56.400 0.128 0.000 0.947 181 E CB 0.124 29.895 29.700 0.119 0.000 0.912 181 E HN 0.476 nan 8.360 nan 0.000 0.489 182 K N 2.725 123.187 120.400 0.103 0.000 2.610 182 K HA 0.432 4.752 4.320 -0.000 0.000 0.278 182 K C -1.651 174.886 176.600 -0.105 0.000 0.964 182 K CA -0.968 55.348 56.287 0.050 0.000 0.859 182 K CB 0.705 33.253 32.500 0.081 0.000 1.434 182 K HN 0.292 nan 8.250 nan 0.000 0.410 183 L N -1.737 119.437 121.223 -0.081 0.000 2.415 183 L HA 0.924 5.264 4.340 -0.000 0.000 0.256 183 L C -1.065 175.897 176.870 0.153 0.000 1.010 183 L CA -0.923 53.814 54.840 -0.172 0.000 0.826 183 L CB 1.704 43.322 42.059 -0.735 0.000 1.405 183 L HN 0.860 nan 8.230 nan 0.000 0.410 184 A N 1.357 124.354 122.820 0.295 0.000 2.312 184 A HA 0.912 5.232 4.320 -0.000 0.000 0.326 184 A C -0.740 176.908 177.584 0.106 0.000 1.172 184 A CA -0.616 51.589 52.037 0.281 0.000 0.821 184 A CB 1.339 20.533 19.000 0.324 0.000 1.166 184 A HN 0.755 nan 8.150 nan 0.000 0.493 185 V N 1.648 121.617 119.914 0.093 0.000 2.709 185 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 185 V C -0.026 176.070 176.094 0.003 0.000 1.062 185 V CA -0.294 62.037 62.300 0.051 0.000 0.901 185 V CB 2.122 34.001 31.823 0.092 0.000 1.003 185 V HN 1.147 nan 8.190 nan 0.000 0.425 186 S N 3.046 118.728 115.700 -0.029 0.000 2.519 186 S HA 0.901 5.371 4.470 -0.000 0.000 0.309 186 S C -0.578 173.934 174.600 -0.146 0.000 1.100 186 S CA -0.229 57.894 58.200 -0.128 0.000 1.059 186 S CB 1.822 64.909 63.200 -0.187 0.000 1.008 186 S HN 1.499 nan 8.310 nan 0.000 0.478 187 A N 4.766 127.454 122.820 -0.220 0.000 2.375 187 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 187 A C 0.530 177.827 177.584 -0.477 0.000 1.160 187 A CA -0.806 50.985 52.037 -0.409 0.000 0.747 187 A CB -0.117 18.849 19.000 -0.057 0.000 1.170 187 A HN 1.371 nan 8.150 nan 0.000 0.458 188 L N 0.059 120.860 121.223 -0.703 0.000 5.712 188 L HA -0.403 3.937 4.340 -0.000 0.000 0.053 188 L C 2.215 178.895 176.870 -0.317 0.000 2.787 188 L CA 2.018 56.584 54.840 -0.457 0.000 1.527 188 L CB -0.842 41.022 42.059 -0.326 0.000 2.908 188 L HN 0.951 nan 8.230 nan 0.000 0.994 189 E N 0.138 120.205 120.200 -0.222 0.000 2.400 189 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 189 E C 0.442 176.936 176.600 -0.176 0.000 1.012 189 E CA -0.053 56.248 56.400 -0.165 0.000 0.875 189 E CB 0.116 29.762 29.700 -0.090 0.000 0.859 189 E HN 0.395 nan 8.360 nan 0.000 0.498 190 Q N 0.952 120.645 119.800 -0.178 0.000 2.354 190 Q HA 0.458 4.798 4.340 -0.000 0.000 0.244 190 Q C -0.592 175.273 176.000 -0.226 0.000 0.969 190 Q CA 0.060 55.770 55.803 -0.155 0.000 0.885 190 Q CB 1.648 30.326 28.738 -0.101 0.000 1.241 190 Q HN 0.285 nan 8.270 nan 0.000 0.461 191 A N 2.912 125.606 122.820 -0.211 0.000 2.599 191 A HA 0.524 4.844 4.320 -0.000 0.000 0.281 191 A C -0.498 176.981 177.584 -0.176 0.000 1.137 191 A CA -0.662 51.226 52.037 -0.249 0.000 0.767 191 A CB 0.212 18.953 19.000 -0.432 0.000 1.266 191 A HN 0.652 nan 8.150 nan 0.000 0.420 192 I N -0.532 119.980 120.570 -0.096 0.000 2.693 192 I HA 0.787 4.957 4.170 -0.000 0.000 0.303 192 I C -0.885 175.210 176.117 -0.036 0.000 1.025 192 I CA -1.252 59.990 61.300 -0.098 0.000 1.086 192 I CB 1.936 39.859 38.000 -0.128 0.000 1.268 192 I HN 0.384 nan 8.210 nan 0.000 0.440 193 I N 3.896 124.419 120.570 -0.078 0.000 2.412 193 I HA 0.380 4.550 4.170 -0.000 0.000 0.296 193 I C -1.164 174.916 176.117 -0.063 0.000 0.987 193 I CA -0.613 60.723 61.300 0.059 0.000 1.180 193 I CB 1.587 39.657 38.000 0.115 0.000 1.340 193 I HN 0.493 nan 8.210 nan 0.000 0.455 194 Y N 4.110 124.449 120.300 0.065 0.000 2.377 194 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 194 Y C 0.015 175.952 175.900 0.062 0.000 1.011 194 Y CA -0.452 57.670 58.100 0.036 0.000 1.093 194 Y CB 1.771 40.210 38.460 -0.035 0.000 1.201 194 Y HN 0.466 nan 8.280 nan 0.000 0.455 195 Q N 2.278 122.199 119.800 0.201 0.000 2.375 195 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 195 Q C -1.083 175.020 176.000 0.172 0.000 1.074 195 Q CA -1.386 54.523 55.803 0.176 0.000 0.808 195 Q CB 1.525 30.360 28.738 0.161 0.000 1.327 195 Q HN 0.595 nan 8.270 nan 0.000 0.441 196 R N 1.711 122.300 120.500 0.148 0.000 2.404 196 R HA 0.292 4.632 4.340 -0.000 0.000 0.315 196 R C -0.036 176.363 176.300 0.165 0.000 1.032 196 R CA 0.629 56.805 56.100 0.127 0.000 0.992 196 R CB 0.273 30.639 30.300 0.109 0.000 0.959 196 R HN 0.706 nan 8.270 nan 0.000 0.428 197 G N 2.440 111.384 108.800 0.240 0.000 2.634 197 G HA2 0.034 3.994 3.960 -0.000 0.000 0.255 197 G HA3 0.034 3.994 3.960 -0.000 0.000 0.255 197 G C 0.026 175.033 174.900 0.179 0.000 1.205 197 G CA -0.553 44.747 45.100 0.333 0.000 0.884 197 G HN 0.701 nan 8.290 nan 0.000 0.549 198 K N -0.098 120.381 120.400 0.132 0.000 2.362 198 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 198 K C 1.332 177.984 176.600 0.087 0.000 1.046 198 K CA 1.195 57.535 56.287 0.090 0.000 0.952 198 K CB 0.163 32.701 32.500 0.063 0.000 0.753 198 K HN 0.682 nan 8.250 nan 0.000 0.466 199 D N -0.449 120.022 120.400 0.120 0.000 2.328 199 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 199 D C 1.142 177.494 176.300 0.086 0.000 1.066 199 D CA 0.738 54.801 54.000 0.106 0.000 0.861 199 D CB 0.304 41.188 40.800 0.140 0.000 0.912 199 D HN 0.269 nan 8.370 nan 0.000 0.521 200 G N 0.670 109.517 108.800 0.079 0.000 2.234 200 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 200 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 200 G C 0.356 175.266 174.900 0.016 0.000 0.987 200 G CA 0.448 45.575 45.100 0.045 0.000 0.625 200 G HN 0.468 nan 8.290 nan 0.000 0.532 201 K N -0.199 120.200 120.400 -0.002 0.000 2.148 201 K HA 0.755 5.075 4.320 -0.000 0.000 0.239 201 K C 0.451 176.887 176.600 -0.274 0.000 1.018 201 K CA -0.830 55.378 56.287 -0.131 0.000 0.923 201 K CB 1.148 33.546 32.500 -0.169 0.000 1.117 201 K HN 0.127 nan 8.250 nan 0.000 0.477 202 L N 1.688 122.722 121.223 -0.315 0.000 2.379 202 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 202 L C -0.137 176.465 176.870 -0.448 0.000 1.084 202 L CA -0.475 54.243 54.840 -0.202 0.000 0.802 202 L CB 0.699 42.742 42.059 -0.027 0.000 1.175 202 L HN 0.522 nan 8.230 nan 0.000 0.448 203 H N 0.644 119.833 119.070 0.198 0.000 2.996 203 H HA 0.236 4.792 4.556 -0.000 0.000 0.368 203 H C -1.014 174.284 175.328 -0.049 0.000 1.185 203 H CA -0.643 55.464 56.048 0.098 0.000 1.160 203 H CB 2.234 32.026 29.762 0.051 0.000 1.820 203 H HN 0.164 nan 8.280 nan 0.000 0.547 204 V N 2.207 122.068 119.914 -0.087 0.000 2.381 204 V HA 0.102 4.222 4.120 -0.000 0.000 0.257 204 V C 1.339 177.346 176.094 -0.146 0.000 1.057 204 V CA 0.366 62.439 62.300 -0.379 0.000 1.013 204 V CB -0.043 31.567 31.823 -0.355 0.000 1.069 204 V HN 0.934 nan 8.190 nan 0.000 0.484 205 A N 3.878 126.637 122.820 -0.101 0.000 2.021 205 A HA 0.665 4.985 4.320 -0.000 0.000 0.216 205 A C 1.127 178.697 177.584 -0.023 0.000 1.163 205 A CA 1.094 53.123 52.037 -0.013 0.000 0.676 205 A CB 0.136 19.169 19.000 0.056 0.000 0.818 205 A HN 1.202 nan 8.150 nan 0.000 0.453 206 A N -1.433 121.351 122.820 -0.061 0.000 2.511 206 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 206 A C -1.260 176.272 177.584 -0.087 0.000 1.098 206 A CA -0.707 51.302 52.037 -0.048 0.000 0.643 206 A CB 0.793 19.788 19.000 -0.008 0.000 1.302 206 A HN 0.097 nan 8.150 nan 0.000 0.446 207 K N 0.197 120.554 120.400 -0.072 0.000 2.498 207 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 207 K C -1.598 174.936 176.600 -0.110 0.000 0.933 207 K CA -0.523 55.706 56.287 -0.096 0.000 0.806 207 K CB 2.226 34.687 32.500 -0.065 0.000 1.301 207 K HN 0.534 nan 8.250 nan 0.000 0.432 208 L N 4.587 125.673 121.223 -0.227 0.000 2.259 208 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 208 L C -2.027 174.837 176.870 -0.009 0.000 1.051 208 L CA -1.770 52.820 54.840 -0.417 0.000 0.824 208 L CB 0.537 41.893 42.059 -1.172 0.000 1.206 208 L HN 0.335 nan 8.230 nan 0.000 0.429 209 P HA 0.382 nan 4.420 nan 0.000 0.281 209 P C 0.526 177.935 177.300 0.181 0.000 1.264 209 P CA 0.021 63.227 63.100 0.178 0.000 0.824 209 P CB 2.316 34.083 31.700 0.110 0.000 1.092 210 G N 0.047 108.884 108.800 0.062 0.000 2.307 210 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.210 210 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.210 210 G C -0.182 174.643 174.900 -0.125 0.000 1.005 210 G CA -0.324 44.739 45.100 -0.061 0.000 0.634 210 G HN 0.678 nan 8.290 nan 0.000 0.496 211 H N 1.716 120.796 119.070 0.016 0.000 3.082 211 H HA 0.430 4.986 4.556 -0.000 0.000 0.275 211 H C 1.290 176.590 175.328 -0.047 0.000 1.032 211 H CA 0.804 56.837 56.048 -0.026 0.000 1.477 211 H CB 0.852 30.582 29.762 -0.053 0.000 1.520 211 H HN 0.292 nan 8.280 nan 0.000 0.521 212 K N 2.106 122.520 120.400 0.024 0.000 2.458 212 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 212 K C 0.114 176.703 176.600 -0.018 0.000 1.024 212 K CA 0.285 56.568 56.287 -0.006 0.000 1.108 212 K CB 0.371 32.855 32.500 -0.027 0.000 0.846 212 K HN 0.685 nan 8.250 nan 0.000 0.518 213 S N -1.106 114.583 115.700 -0.018 0.000 2.671 213 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 213 S C -0.842 173.701 174.600 -0.096 0.000 1.166 213 S CA -1.085 57.079 58.200 -0.060 0.000 0.868 213 S CB 0.348 63.506 63.200 -0.070 0.000 1.190 213 S HN 0.029 nan 8.310 nan 0.000 0.494 214 L N 1.404 122.540 121.223 -0.144 0.000 2.667 214 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 214 L C -0.232 176.501 176.870 -0.230 0.000 1.217 214 L CA 0.304 55.020 54.840 -0.206 0.000 0.935 214 L CB -0.571 41.355 42.059 -0.222 0.000 1.193 214 L HN 0.482 nan 8.230 nan 0.000 0.493 215 I N 5.184 125.601 120.570 -0.255 0.000 2.363 215 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 215 I C 1.224 177.199 176.117 -0.237 0.000 1.075 215 I CA -0.379 60.771 61.300 -0.251 0.000 1.333 215 I CB 0.903 38.697 38.000 -0.344 0.000 1.415 215 I HN 0.636 nan 8.210 nan 0.000 0.502 216 R N 2.989 123.338 120.500 -0.252 0.000 2.161 216 R HA 0.113 4.453 4.340 -0.000 0.000 0.213 216 R C 0.517 176.784 176.300 -0.054 0.000 1.055 216 R CA 0.380 56.344 56.100 -0.227 0.000 0.996 216 R CB -0.062 29.944 30.300 -0.490 0.000 0.901 216 R HN 0.632 nan 8.270 nan 0.000 0.456 217 S N 0.001 115.669 115.700 -0.054 0.000 2.548 217 S HA 0.536 5.006 4.470 -0.000 0.000 0.278 217 S C -1.132 173.474 174.600 0.010 0.000 1.150 217 S CA -0.934 57.275 58.200 0.015 0.000 0.907 217 S CB 0.903 64.138 63.200 0.058 0.000 1.108 217 S HN 0.215 nan 8.310 nan 0.000 0.459 218 I N 1.150 121.747 120.570 0.045 0.000 2.582 218 I HA 0.867 5.037 4.170 -0.000 0.000 0.292 218 I C -0.845 175.370 176.117 0.164 0.000 1.066 218 I CA -0.479 60.862 61.300 0.068 0.000 1.053 218 I CB 2.123 40.133 38.000 0.015 0.000 1.241 218 I HN 0.523 nan 8.210 nan 0.000 0.421 219 S N 6.164 122.011 115.700 0.245 0.000 2.614 219 S HA 0.407 4.877 4.470 -0.000 0.000 0.288 219 S C -1.517 173.421 174.600 0.562 0.000 1.137 219 S CA -0.444 58.004 58.200 0.412 0.000 0.992 219 S CB 1.391 64.850 63.200 0.433 0.000 1.026 219 S HN 0.716 nan 8.310 nan 0.000 0.486 220 W N 5.563 127.030 121.300 0.278 0.000 2.335 220 W HA 0.613 5.273 4.660 -0.000 0.000 0.306 220 W C 0.031 176.507 176.519 -0.072 0.000 1.216 220 W CA -1.044 56.376 57.345 0.125 0.000 1.237 220 W CB 0.766 30.293 29.460 0.111 0.000 1.243 220 W HN 0.829 nan 8.180 nan 0.000 0.493 221 A N 8.306 130.963 122.820 -0.272 0.000 2.354 221 A HA 0.515 4.835 4.320 -0.000 0.000 0.269 221 A C -2.331 175.124 177.584 -0.216 0.000 1.109 221 A CA -1.320 50.204 52.037 -0.856 0.000 0.800 221 A CB 0.041 17.702 19.000 -2.233 0.000 1.045 221 A HN 0.396 nan 8.150 nan 0.000 0.489 222 P HA 0.079 nan 4.420 nan 0.000 0.268 222 P C 0.350 177.587 177.300 -0.105 0.000 1.204 222 P CA 0.283 63.362 63.100 -0.036 0.000 0.768 222 P CB 0.839 32.545 31.700 0.009 0.000 0.842 223 S N 2.170 117.832 115.700 -0.063 0.000 2.573 223 S HA 0.218 4.688 4.470 -0.000 0.000 0.244 223 S C 0.546 175.080 174.600 -0.111 0.000 0.984 223 S CA -0.485 57.630 58.200 -0.143 0.000 1.001 223 S CB -0.914 62.209 63.200 -0.129 0.000 0.788 223 S HN 0.291 nan 8.310 nan 0.000 0.456 224 I N 2.654 123.195 120.570 -0.049 0.000 2.769 224 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 224 I C 1.503 177.595 176.117 -0.042 0.000 1.173 224 I CA 1.262 62.556 61.300 -0.010 0.000 1.389 224 I CB -0.363 37.648 38.000 0.019 0.000 1.404 224 I HN 0.649 nan 8.210 nan 0.000 0.544 225 G N 5.568 114.344 108.800 -0.041 0.000 2.238 225 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 225 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 225 G C 0.249 175.115 174.900 -0.058 0.000 0.996 225 G CA -0.412 44.668 45.100 -0.034 0.000 0.632 225 G HN 0.592 nan 8.290 nan 0.000 0.503 226 R N -0.602 119.786 120.500 -0.186 0.000 2.939 226 R HA 0.664 5.004 4.340 -0.000 0.000 0.254 226 R C 0.848 177.024 176.300 -0.206 0.000 1.123 226 R CA -0.607 55.291 56.100 -0.336 0.000 1.020 226 R CB 0.230 29.892 30.300 -1.064 0.000 1.206 226 R HN 0.586 nan 8.270 nan 0.000 0.491 227 W N -0.057 121.179 121.300 -0.105 0.000 3.278 227 W HA 0.247 4.907 4.660 -0.000 0.000 0.308 227 W C -0.511 176.067 176.519 0.099 0.000 1.253 227 W CA -0.637 56.725 57.345 0.028 0.000 1.759 227 W CB -0.119 29.404 29.460 0.105 0.000 1.093 227 W HN 0.469 nan 8.180 nan 0.000 0.648 228 Y N -0.378 119.652 120.300 -0.450 0.000 2.598 228 Y HA 0.701 5.251 4.550 -0.000 0.000 0.340 228 Y C -0.014 175.811 175.900 -0.125 0.000 1.038 228 Y CA -2.187 55.756 58.100 -0.262 0.000 1.100 228 Y CB 0.476 38.669 38.460 -0.445 0.000 1.281 228 Y HN -0.223 nan 8.280 nan 0.000 0.488 229 Q N 1.859 121.710 119.800 0.084 0.000 2.226 229 Q HA 0.578 4.918 4.340 -0.000 0.000 0.256 229 Q C -1.249 174.744 176.000 -0.012 0.000 0.962 229 Q CA -0.708 55.143 55.803 0.080 0.000 0.887 229 Q CB 2.543 31.474 28.738 0.322 0.000 1.282 229 Q HN 0.853 nan 8.270 nan 0.000 0.449 230 L N 3.225 124.342 121.223 -0.176 0.000 2.406 230 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 230 L C -0.481 176.169 176.870 -0.366 0.000 0.980 230 L CA -0.735 53.995 54.840 -0.183 0.000 0.831 230 L CB 1.545 43.520 42.059 -0.139 0.000 1.253 230 L HN 0.594 nan 8.230 nan 0.000 0.406 231 I N 1.103 121.521 120.570 -0.254 0.000 2.468 231 I HA 0.800 4.970 4.170 -0.000 0.000 0.285 231 I C -0.510 175.686 176.117 0.132 0.000 1.039 231 I CA -0.470 60.719 61.300 -0.185 0.000 1.074 231 I CB 1.886 39.480 38.000 -0.677 0.000 1.228 231 I HN 0.556 nan 8.210 nan 0.000 0.436 232 A N 4.616 127.649 122.820 0.354 0.000 2.293 232 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 232 A C 0.147 177.801 177.584 0.116 0.000 1.119 232 A CA -0.178 51.973 52.037 0.190 0.000 0.823 232 A CB 1.054 20.057 19.000 0.005 0.000 1.097 232 A HN 0.886 nan 8.150 nan 0.000 0.491 233 T N -1.208 113.406 114.554 0.099 0.000 2.912 233 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 233 T C -0.223 174.512 174.700 0.057 0.000 1.052 233 T CA -0.004 62.149 62.100 0.087 0.000 0.996 233 T CB 1.639 70.613 68.868 0.176 0.000 1.070 233 T HN 1.368 nan 8.240 nan 0.000 0.465 234 G N 0.835 109.638 108.800 0.005 0.000 2.468 234 G HA2 0.530 4.490 3.960 -0.000 0.000 0.315 234 G HA3 0.530 4.490 3.960 -0.000 0.000 0.315 234 G C -0.266 174.591 174.900 -0.072 0.000 1.203 234 G CA -0.612 44.466 45.100 -0.036 0.000 0.962 234 G HN 1.047 nan 8.290 nan 0.000 0.476 235 C N 3.054 122.332 119.300 -0.037 0.000 2.358 235 C HA 0.526 4.986 4.460 -0.000 0.000 0.354 235 C C 1.958 176.843 174.990 -0.174 0.000 1.183 235 C CA -0.723 58.260 59.018 -0.059 0.000 2.150 235 C CB 1.472 29.272 27.740 0.100 0.000 2.361 235 C HN 0.898 nan 8.230 nan 0.000 0.535 236 K N 1.028 121.292 120.400 -0.227 0.000 2.362 236 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 236 K C 0.856 177.366 176.600 -0.150 0.000 1.046 236 K CA 1.826 57.948 56.287 -0.276 0.000 0.952 236 K CB -0.088 32.248 32.500 -0.274 0.000 0.753 236 K HN 0.867 nan 8.250 nan 0.000 0.466 237 D N -0.724 119.619 120.400 -0.095 0.000 2.323 237 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 237 D C 0.924 177.199 176.300 -0.041 0.000 1.129 237 D CA 0.610 54.576 54.000 -0.058 0.000 0.865 237 D CB -0.008 40.765 40.800 -0.045 0.000 0.913 237 D HN 0.317 nan 8.370 nan 0.000 0.517 238 G N 0.057 108.830 108.800 -0.045 0.000 2.184 238 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 238 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 238 G C 0.217 175.133 174.900 0.027 0.000 0.975 238 G CA -0.028 45.074 45.100 0.003 0.000 0.642 238 G HN 0.501 nan 8.290 nan 0.000 0.536 239 R N -0.385 120.109 120.500 -0.010 0.000 2.514 239 R HA 0.677 5.017 4.340 -0.000 0.000 0.301 239 R C 0.143 176.428 176.300 -0.026 0.000 0.962 239 R CA -0.844 55.244 56.100 -0.020 0.000 0.882 239 R CB 1.402 31.657 30.300 -0.075 0.000 1.143 239 R HN 0.254 nan 8.270 nan 0.000 0.452 240 I N 2.987 123.533 120.570 -0.039 0.000 2.353 240 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 240 I C 0.102 176.122 176.117 -0.162 0.000 0.992 240 I CA -0.532 60.711 61.300 -0.094 0.000 1.268 240 I CB 1.214 39.100 38.000 -0.190 0.000 1.387 240 I HN 0.374 nan 8.210 nan 0.000 0.478 241 R N 6.504 126.943 120.500 -0.101 0.000 2.575 241 R HA 0.667 5.007 4.340 -0.000 0.000 0.293 241 R C -1.193 175.069 176.300 -0.063 0.000 0.983 241 R CA -0.703 55.316 56.100 -0.136 0.000 0.887 241 R CB 2.512 32.797 30.300 -0.024 0.000 1.184 241 R HN 0.545 nan 8.270 nan 0.000 0.445 242 I N 3.681 124.102 120.570 -0.247 0.000 2.354 242 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 242 I C -0.844 175.172 176.117 -0.168 0.000 1.007 242 I CA -0.563 60.638 61.300 -0.166 0.000 1.167 242 I CB 0.795 38.531 38.000 -0.440 0.000 1.320 242 I HN 0.335 nan 8.210 nan 0.000 0.458 243 F N 5.253 125.132 119.950 -0.119 0.000 2.404 243 F HA 0.400 4.927 4.527 -0.000 0.000 0.339 243 F C 0.539 176.276 175.800 -0.105 0.000 1.105 243 F CA -0.720 57.212 58.000 -0.113 0.000 1.087 243 F CB 1.249 40.177 39.000 -0.121 0.000 1.143 243 F HN 0.311 nan 8.300 nan 0.000 0.491 244 K N 4.967 125.407 120.400 0.066 0.000 2.281 244 K HA 0.573 4.893 4.320 -0.000 0.000 0.272 244 K C -1.261 175.378 176.600 0.065 0.000 1.048 244 K CA -0.302 56.014 56.287 0.048 0.000 0.898 244 K CB 0.464 32.935 32.500 -0.049 0.000 1.128 244 K HN 0.648 nan 8.250 nan 0.000 0.460 245 I N 3.981 124.593 120.570 0.070 0.000 2.330 245 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 245 I C -0.520 175.693 176.117 0.160 0.000 1.001 245 I CA -0.625 60.727 61.300 0.086 0.000 1.193 245 I CB 1.937 39.952 38.000 0.025 0.000 1.345 245 I HN 0.492 nan 8.210 nan 0.000 0.461 246 T N 4.534 119.189 114.554 0.168 0.000 2.812 246 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 246 T C -0.448 174.368 174.700 0.193 0.000 0.990 246 T CA -0.865 61.372 62.100 0.229 0.000 0.960 246 T CB 1.203 70.229 68.868 0.263 0.000 0.948 246 T HN 0.624 nan 8.240 nan 0.000 0.438 247 E N 2.708 123.030 120.200 0.203 0.000 2.134 247 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 247 E C -0.552 176.135 176.600 0.144 0.000 0.959 247 E CA -0.987 55.508 56.400 0.159 0.000 0.783 247 E CB 1.803 31.597 29.700 0.156 0.000 1.095 247 E HN 0.487 nan 8.360 nan 0.000 0.399 291 N N 1.656 120.392 118.700 0.060 0.000 2.454 291 N HA 0.202 4.942 4.740 -0.000 0.000 0.260 291 N C -0.739 174.816 175.510 0.074 0.000 1.218 291 N CA 0.357 53.441 53.050 0.057 0.000 0.904 291 N CB 0.218 38.729 38.487 0.040 0.000 1.065 291 N HN 0.471 nan 8.380 nan 0.000 0.462 292 L N 2.144 123.414 121.223 0.078 0.000 2.305 292 L HA 0.265 4.605 4.340 -0.000 0.000 0.281 292 L C 0.829 177.746 176.870 0.077 0.000 1.085 292 L CA -0.349 54.547 54.840 0.094 0.000 0.813 292 L CB 0.985 43.107 42.059 0.105 0.000 1.157 292 L HN 0.345 nan 8.230 nan 0.000 0.436 293 Q N 2.947 122.800 119.800 0.089 0.000 2.290 293 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 293 Q C -1.514 174.532 176.000 0.077 0.000 0.941 293 Q CA -0.615 55.233 55.803 0.075 0.000 0.912 293 Q CB 1.930 30.716 28.738 0.080 0.000 1.244 293 Q HN 0.491 nan 8.270 nan 0.000 0.441 294 V N 3.897 123.851 119.914 0.067 0.000 2.495 294 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 294 V C -0.482 175.651 176.094 0.065 0.000 1.031 294 V CA -0.670 61.681 62.300 0.085 0.000 0.871 294 V CB 1.690 33.579 31.823 0.110 0.000 0.988 294 V HN 0.852 nan 8.190 nan 0.000 0.432 295 E N 2.626 122.853 120.200 0.044 0.000 2.320 295 E HA 0.625 4.975 4.350 -0.000 0.000 0.264 295 E C -1.393 175.126 176.600 -0.135 0.000 0.923 295 E CA -1.092 55.288 56.400 -0.035 0.000 0.796 295 E CB 2.862 32.530 29.700 -0.053 0.000 1.262 295 E HN 0.493 nan 8.360 nan 0.000 0.428 296 L N 2.931 124.004 121.223 -0.249 0.000 2.313 296 L HA 0.267 4.606 4.340 -0.000 0.000 0.273 296 L C -0.141 176.534 176.870 -0.324 0.000 1.028 296 L CA 0.121 54.667 54.840 -0.491 0.000 0.871 296 L CB 0.166 41.913 42.059 -0.519 0.000 1.242 296 L HN 0.704 nan 8.230 nan 0.000 0.434 297 L N 1.182 122.247 121.223 -0.263 0.000 1.937 297 L HA -0.001 4.339 4.340 -0.000 0.000 0.213 297 L C 0.778 177.557 176.870 -0.152 0.000 1.077 297 L CA 1.055 55.814 54.840 -0.135 0.000 0.758 297 L CB -0.101 41.949 42.059 -0.015 0.000 0.888 297 L HN 0.593 nan 8.230 nan 0.000 0.433 298 S N -1.595 113.975 115.700 -0.216 0.000 2.648 298 S HA 0.435 4.905 4.470 -0.000 0.000 0.305 298 S C -0.753 173.576 174.600 -0.452 0.000 1.094 298 S CA -0.579 57.447 58.200 -0.291 0.000 0.983 298 S CB 2.388 65.500 63.200 -0.146 0.000 1.101 298 S HN 0.177 nan 8.310 nan 0.000 0.514 299 E N 1.041 120.866 120.200 -0.625 0.000 2.307 299 E HA 0.272 4.622 4.350 -0.000 0.000 0.280 299 E C -1.882 174.293 176.600 -0.708 0.000 0.900 299 E CA -0.464 55.622 56.400 -0.522 0.000 0.790 299 E CB 0.882 30.356 29.700 -0.378 0.000 1.261 299 E HN 0.686 nan 8.360 nan 0.000 0.405 300 H N 2.537 121.457 119.070 -0.250 0.000 2.637 300 H HA 0.199 4.755 4.556 -0.000 0.000 0.363 300 H C -0.408 174.877 175.328 -0.071 0.000 1.131 300 H CA -0.486 55.457 56.048 -0.175 0.000 1.183 300 H CB 1.873 31.409 29.762 -0.376 0.000 1.637 300 H HN 0.629 nan 8.280 nan 0.000 0.531 301 D N 0.596 121.065 120.400 0.115 0.000 2.469 301 D HA -0.022 4.618 4.640 -0.000 0.000 0.213 301 D C -0.100 176.271 176.300 0.117 0.000 1.135 301 D CA -0.092 53.963 54.000 0.091 0.000 0.834 301 D CB 0.261 41.085 40.800 0.041 0.000 1.009 301 D HN 0.302 nan 8.370 nan 0.000 0.507 302 D N 1.276 121.763 120.400 0.145 0.000 2.244 302 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 302 D C 1.680 177.966 176.300 -0.024 0.000 1.006 302 D CA 1.274 55.309 54.000 0.058 0.000 0.888 302 D CB -0.233 40.604 40.800 0.062 0.000 0.912 302 D HN 0.410 nan 8.370 nan 0.000 0.452 303 H N 0.169 119.318 119.070 0.132 0.000 2.462 303 H HA 0.030 4.586 4.556 -0.000 0.000 0.292 303 H C 0.308 175.677 175.328 0.068 0.000 1.049 303 H CA 0.887 56.994 56.048 0.099 0.000 1.334 303 H CB -0.034 29.791 29.762 0.104 0.000 1.404 303 H HN 0.089 nan 8.280 nan 0.000 0.544 304 N N 0.762 119.556 118.700 0.156 0.000 2.586 304 N HA -0.143 4.597 4.740 -0.000 0.000 0.282 304 N C 0.409 175.981 175.510 0.103 0.000 1.171 304 N CA 1.467 54.576 53.050 0.098 0.000 0.733 304 N CB -1.075 37.455 38.487 0.072 0.000 0.910 304 N HN 0.769 nan 8.380 nan 0.000 0.548 305 G N -0.044 108.809 108.800 0.088 0.000 2.339 305 G HA2 0.022 3.982 3.960 -0.000 0.000 0.381 305 G HA3 0.022 3.982 3.960 -0.000 0.000 0.381 305 G C -1.144 173.776 174.900 0.034 0.000 1.400 305 G CA -0.968 44.173 45.100 0.068 0.000 1.002 305 G HN 0.269 nan 8.290 nan 0.000 0.633 306 E N -0.736 119.452 120.200 -0.021 0.000 2.529 306 E HA 0.239 4.589 4.350 -0.000 0.000 0.259 306 E C 0.176 176.664 176.600 -0.188 0.000 0.966 306 E CA 0.145 56.428 56.400 -0.196 0.000 0.937 306 E CB 1.205 30.648 29.700 -0.429 0.000 0.923 306 E HN 0.340 nan 8.360 nan 0.000 0.468 307 V N 4.795 124.568 119.914 -0.234 0.000 2.320 307 V HA 0.006 4.126 4.120 -0.000 0.000 0.265 307 V C 0.181 176.149 176.094 -0.210 0.000 1.048 307 V CA -0.247 61.929 62.300 -0.207 0.000 0.865 307 V CB 0.054 31.806 31.823 -0.118 0.000 1.043 307 V HN 0.801 nan 8.190 nan 0.000 0.474 308 W N 2.638 123.869 121.300 -0.115 0.000 2.476 308 W HA 0.098 4.758 4.660 -0.000 0.000 0.281 308 W C 1.359 177.849 176.519 -0.048 0.000 1.230 308 W CA 0.651 57.956 57.345 -0.066 0.000 1.287 308 W CB 0.379 29.804 29.460 -0.059 0.000 1.108 308 W HN 0.549 nan 8.180 nan 0.000 0.567 309 S N -0.034 115.756 115.700 0.149 0.000 2.571 309 S HA 0.612 5.082 4.470 -0.000 0.000 0.284 309 S C -1.399 173.227 174.600 0.044 0.000 1.128 309 S CA -0.729 57.530 58.200 0.099 0.000 0.970 309 S CB 1.108 64.369 63.200 0.101 0.000 1.039 309 S HN -0.248 nan 8.310 nan 0.000 0.485 310 V N 4.489 124.423 119.914 0.033 0.000 2.483 310 V HA 0.789 4.909 4.120 -0.000 0.000 0.297 310 V C -0.212 175.874 176.094 -0.012 0.000 1.027 310 V CA -0.343 61.943 62.300 -0.024 0.000 0.855 310 V CB 1.632 33.420 31.823 -0.059 0.000 0.995 310 V HN 1.031 nan 8.190 nan 0.000 0.424 311 S N 3.868 119.534 115.700 -0.056 0.000 2.595 311 S HA 0.805 5.275 4.470 -0.000 0.000 0.281 311 S C -1.517 173.047 174.600 -0.060 0.000 1.117 311 S CA -0.745 57.477 58.200 0.037 0.000 0.873 311 S CB 1.828 65.103 63.200 0.126 0.000 1.108 311 S HN 0.493 nan 8.310 nan 0.000 0.477 312 W N 1.057 122.458 121.300 0.168 0.000 2.647 312 W HA 0.552 5.212 4.660 -0.000 0.000 0.353 312 W C 0.709 177.317 176.519 0.149 0.000 1.080 312 W CA -0.431 57.015 57.345 0.168 0.000 1.208 312 W CB 1.016 30.580 29.460 0.175 0.000 1.396 312 W HN 0.771 nan 8.180 nan 0.000 0.573 313 N N 0.838 119.836 118.700 0.496 0.000 2.235 313 N HA -0.066 4.674 4.740 -0.000 0.000 0.231 313 N C 0.791 176.440 175.510 0.230 0.000 1.330 313 N CA 0.083 53.312 53.050 0.300 0.000 0.898 313 N CB 0.458 39.126 38.487 0.301 0.000 1.151 313 N HN 0.511 nan 8.380 nan 0.000 0.472 314 L N 0.173 121.472 121.223 0.126 0.000 2.131 314 L HA 0.076 4.416 4.340 -0.000 0.000 0.206 314 L C 1.790 178.699 176.870 0.066 0.000 1.087 314 L CA 2.218 57.093 54.840 0.059 0.000 0.767 314 L CB -1.439 40.607 42.059 -0.022 0.000 0.917 314 L HN 0.769 nan 8.230 nan 0.000 0.441 315 T N -3.588 111.015 114.554 0.082 0.000 3.107 315 T HA 0.348 4.698 4.350 -0.000 0.000 0.249 315 T C 1.381 176.129 174.700 0.080 0.000 1.096 315 T CA 0.167 62.308 62.100 0.068 0.000 1.012 315 T CB -0.644 68.263 68.868 0.065 0.000 0.977 315 T HN 0.821 nan 8.240 nan 0.000 0.527 316 G N 0.633 109.520 108.800 0.145 0.000 2.273 316 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 316 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 316 G C 0.564 175.603 174.900 0.232 0.000 1.047 316 G CA 0.588 45.771 45.100 0.139 0.000 0.869 316 G HN 0.529 nan 8.290 nan 0.000 0.502 317 T N -0.571 114.155 114.554 0.286 0.000 3.023 317 T HA 0.379 4.729 4.350 -0.000 0.000 0.249 317 T C 1.100 176.014 174.700 0.356 0.000 1.050 317 T CA 0.844 63.097 62.100 0.256 0.000 1.088 317 T CB 0.232 69.192 68.868 0.155 0.000 0.946 317 T HN 0.434 nan 8.240 nan 0.000 0.480 318 I N 1.745 122.559 120.570 0.406 0.000 2.509 318 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 318 I C -1.318 175.008 176.117 0.349 0.000 1.020 318 I CA -1.211 60.300 61.300 0.351 0.000 1.088 318 I CB 2.320 40.448 38.000 0.212 0.000 1.267 318 I HN -0.008 nan 8.210 nan 0.000 0.430 319 L N 5.660 126.984 121.223 0.169 0.000 2.346 319 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 319 L C -0.249 176.640 176.870 0.032 0.000 1.007 319 L CA 0.060 54.716 54.840 -0.307 0.000 0.818 319 L CB 1.972 43.532 42.059 -0.832 0.000 1.284 319 L HN 0.702 nan 8.230 nan 0.000 0.424 320 S N 2.084 117.745 115.700 -0.065 0.000 2.513 320 S HA 0.934 5.404 4.470 -0.000 0.000 0.299 320 S C -0.765 173.903 174.600 0.112 0.000 1.087 320 S CA -0.118 58.141 58.200 0.098 0.000 1.012 320 S CB 1.503 64.745 63.200 0.070 0.000 1.044 320 S HN 0.987 nan 8.310 nan 0.000 0.485 321 S N 1.234 117.095 115.700 0.268 0.000 2.547 321 S HA 0.895 5.365 4.470 -0.000 0.000 0.281 321 S C -0.617 174.103 174.600 0.200 0.000 1.118 321 S CA -0.792 57.566 58.200 0.263 0.000 0.947 321 S CB 1.315 64.823 63.200 0.514 0.000 1.053 321 S HN 1.649 nan 8.310 nan 0.000 0.482 322 A N 1.583 124.378 122.820 -0.042 0.000 2.435 322 A HA 1.048 5.368 4.320 -0.000 0.000 0.304 322 A C 0.141 177.569 177.584 -0.261 0.000 1.064 322 A CA -0.390 51.586 52.037 -0.102 0.000 0.727 322 A CB 1.501 20.509 19.000 0.012 0.000 1.284 322 A HN 1.762 nan 8.150 nan 0.000 0.415 323 G N -0.578 108.095 108.800 -0.212 0.000 2.731 323 G HA2 0.473 4.433 3.960 -0.000 0.000 0.309 323 G HA3 0.473 4.433 3.960 -0.000 0.000 0.309 323 G C -0.454 174.520 174.900 0.123 0.000 1.273 323 G CA 0.039 45.117 45.100 -0.036 0.000 0.798 323 G HN 0.404 nan 8.290 nan 0.000 0.509 324 D N 0.865 121.381 120.400 0.192 0.000 2.104 324 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 324 D C 1.954 178.320 176.300 0.110 0.000 0.994 324 D CA 1.720 55.817 54.000 0.161 0.000 0.830 324 D CB -0.180 40.717 40.800 0.162 0.000 0.959 324 D HN 0.587 nan 8.370 nan 0.000 0.452 325 D N 0.624 121.107 120.400 0.137 0.000 2.411 325 D HA -0.091 4.549 4.640 -0.000 0.000 0.226 325 D C 1.324 177.683 176.300 0.098 0.000 0.988 325 D CA 1.131 55.205 54.000 0.124 0.000 0.938 325 D CB -0.744 40.158 40.800 0.169 0.000 0.883 325 D HN 0.290 nan 8.370 nan 0.000 0.525 326 G N 0.281 109.132 108.800 0.084 0.000 2.249 326 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 326 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 326 G C -0.053 174.883 174.900 0.059 0.000 1.036 326 G CA 0.550 45.678 45.100 0.046 0.000 0.824 326 G HN 0.541 nan 8.290 nan 0.000 0.504 327 K N -1.315 119.155 120.400 0.118 0.000 2.443 327 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 327 K C -0.655 176.064 176.600 0.197 0.000 0.972 327 K CA -1.012 55.350 56.287 0.125 0.000 0.833 327 K CB 2.968 35.535 32.500 0.112 0.000 1.317 327 K HN 0.049 nan 8.250 nan 0.000 0.441 328 V N 2.289 122.277 119.914 0.124 0.000 2.487 328 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 328 V C -0.563 175.561 176.094 0.050 0.000 1.028 328 V CA -0.864 61.513 62.300 0.128 0.000 0.860 328 V CB 1.532 33.390 31.823 0.059 0.000 0.991 328 V HN 0.650 nan 8.190 nan 0.000 0.427 329 R N 4.244 124.781 120.500 0.062 0.000 2.664 329 R HA 0.801 5.141 4.340 -0.000 0.000 0.286 329 R C -1.336 174.784 176.300 -0.300 0.000 0.967 329 R CA -0.771 55.179 56.100 -0.251 0.000 0.933 329 R CB 2.154 32.152 30.300 -0.504 0.000 1.146 329 R HN 0.548 nan 8.270 nan 0.000 0.468 330 L N 1.890 122.818 121.223 -0.492 0.000 2.346 330 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 330 L C -1.287 175.321 176.870 -0.438 0.000 1.006 330 L CA -0.759 53.917 54.840 -0.273 0.000 0.817 330 L CB 1.327 43.322 42.059 -0.106 0.000 1.272 330 L HN 0.498 nan 8.230 nan 0.000 0.421 331 W N 2.462 123.777 121.300 0.025 0.000 2.739 331 W HA 0.611 5.271 4.660 -0.000 0.000 0.331 331 W C -0.270 176.378 176.519 0.214 0.000 1.049 331 W CA -0.653 56.757 57.345 0.109 0.000 1.234 331 W CB 1.381 30.931 29.460 0.150 0.000 1.404 331 W HN 0.189 nan 8.180 nan 0.000 0.477 332 K N 1.405 122.001 120.400 0.327 0.000 2.258 332 K HA 0.895 5.215 4.320 -0.000 0.000 0.236 332 K C -0.523 175.963 176.600 -0.190 0.000 1.008 332 K CA -1.153 55.214 56.287 0.133 0.000 0.869 332 K CB 2.094 34.636 32.500 0.069 0.000 1.171 332 K HN 0.548 nan 8.250 nan 0.000 0.447 333 A N 0.786 123.326 122.820 -0.468 0.000 2.312 333 A HA 0.470 4.790 4.320 -0.000 0.000 0.328 333 A C 0.116 177.556 177.584 -0.240 0.000 1.158 333 A CA -0.525 51.056 52.037 -0.760 0.000 0.821 333 A CB 0.629 19.060 19.000 -0.948 0.000 1.170 333 A HN 0.742 nan 8.150 nan 0.000 0.490 334 T N -1.163 113.310 114.554 -0.135 0.000 2.814 334 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 334 T C 0.898 175.647 174.700 0.082 0.000 0.998 334 T CA 0.097 62.205 62.100 0.015 0.000 0.935 334 T CB 0.089 68.990 68.868 0.056 0.000 1.167 334 T HN 0.500 nan 8.240 nan 0.000 0.545 335 Y N 1.046 121.339 120.300 -0.012 0.000 2.333 335 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 335 Y C 2.653 178.563 175.900 0.016 0.000 1.144 335 Y CA 1.645 59.750 58.100 0.008 0.000 1.228 335 Y CB -0.487 37.983 38.460 0.017 0.000 0.985 335 Y HN 0.744 nan 8.280 nan 0.000 0.542 336 S N -1.511 114.233 115.700 0.074 0.000 2.577 336 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 336 S C 0.762 175.352 174.600 -0.017 0.000 0.962 336 S CA 0.386 58.589 58.200 0.006 0.000 0.921 336 S CB -0.371 62.856 63.200 0.046 0.000 0.789 336 S HN 0.534 nan 8.310 nan 0.000 0.497 337 N N 0.884 119.566 118.700 -0.029 0.000 2.850 337 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 337 N C -0.418 175.122 175.510 0.051 0.000 1.060 337 N CA 1.255 54.281 53.050 -0.039 0.000 0.825 337 N CB -1.405 37.042 38.487 -0.067 0.000 1.132 337 N HN 0.900 nan 8.380 nan 0.000 0.564 338 E N -0.568 119.674 120.200 0.069 0.000 2.283 338 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 338 E C -0.692 176.039 176.600 0.219 0.000 1.031 338 E CA -0.450 56.063 56.400 0.189 0.000 0.868 338 E CB 0.408 30.191 29.700 0.138 0.000 1.094 338 E HN 0.099 nan 8.360 nan 0.000 0.401 339 F N 2.454 122.514 119.950 0.184 0.000 2.404 339 F HA 0.438 4.965 4.527 -0.000 0.000 0.339 339 F C 0.382 176.372 175.800 0.317 0.000 1.105 339 F CA -0.536 57.614 58.000 0.249 0.000 1.087 339 F CB 1.496 40.626 39.000 0.216 0.000 1.143 339 F HN 0.328 nan 8.300 nan 0.000 0.491 340 K N 1.623 122.258 120.400 0.391 0.000 2.281 340 K HA 0.597 4.917 4.320 -0.000 0.000 0.242 340 K C -0.743 176.024 176.600 0.278 0.000 0.971 340 K CA -0.502 55.959 56.287 0.290 0.000 0.834 340 K CB 1.704 34.285 32.500 0.136 0.000 1.181 340 K HN 0.789 nan 8.250 nan 0.000 0.435 344 V N 1.750 121.566 119.914 -0.164 0.000 2.447 344 V HA 0.489 4.609 4.120 -0.000 0.000 0.292 344 V C -1.016 175.029 176.094 -0.081 0.000 1.021 344 V CA -0.451 61.759 62.300 -0.149 0.000 0.850 344 V CB 1.092 32.819 31.823 -0.160 0.000 1.005 344 V HN 0.838 nan 8.190 nan 0.000 0.426 345 I N 4.195 124.733 120.570 -0.054 0.000 2.315 345 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 345 I C 0.889 176.999 176.117 -0.011 0.000 1.006 345 I CA 0.509 61.794 61.300 -0.026 0.000 1.265 345 I CB 1.550 39.542 38.000 -0.013 0.000 1.387 345 I HN 0.553 nan 8.210 nan 0.000 0.475 346 T N 4.122 118.669 114.554 -0.012 0.000 2.849 346 T HA 0.620 4.970 4.350 -0.000 0.000 0.276 346 T C 0.809 175.506 174.700 -0.006 0.000 0.971 346 T CA -0.151 61.947 62.100 -0.004 0.000 0.949 346 T CB 1.612 70.475 68.868 -0.009 0.000 1.093 346 T HN 0.714 nan 8.240 nan 0.000 0.545 347 A N -0.434 122.383 122.820 -0.005 0.000 2.591 347 A HA 0.253 4.573 4.320 -0.000 0.000 0.204 347 A C 0.313 177.888 177.584 -0.015 0.000 1.410 347 A CA -0.306 51.722 52.037 -0.015 0.000 1.065 347 A CB 0.042 19.029 19.000 -0.021 0.000 1.362 347 A HN 0.741 nan 8.150 nan 0.000 0.566 348 Q N 1.291 121.086 119.800 -0.008 0.000 2.352 348 Q HA 0.395 4.735 4.340 -0.000 0.000 0.260 348 Q C -0.249 175.745 176.000 -0.010 0.000 0.976 348 Q CA 0.043 55.841 55.803 -0.007 0.000 0.881 348 Q CB 0.449 29.187 28.738 -0.001 0.000 1.235 348 Q HN 0.575 nan 8.270 nan 0.000 0.419 349 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 349 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 349 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 349 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481