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 1dki_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVVKSLLDSK GIHYNQGNPY NLLTPVIEKV KPGEQSFVGQ HAATGSVATA DATA SEQUENCE TAQIMKYHNY PNKGLKDYTY TLSSNNPYFN HPKNLFAAIS TRQYNWNNIL DATA SEQUENCE PTYSGRESNV QKMAISELMA DVGISVDMDY GPSSGSAGSS RVQRALKENF DATA SEQUENCE GYNQSVHQIN RGDFSKQDWE AQIDKELSQN QPVYYQGVGK VGGHAFVIDG DATA SEQUENCE ADGRNFYHVN WGWGGVSDGF FRLDALXXXX XXXXXXXXXX XXYQSAVVGI DATA SEQUENCE KP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.715 31.700 0.026 0.000 0.726 3 V N 1.265 121.185 119.914 0.009 0.000 2.370 3 V HA 0.583 4.703 4.120 -0.000 0.000 0.283 3 V C -0.349 175.765 176.094 0.033 0.000 1.023 3 V CA -0.529 61.780 62.300 0.014 0.000 0.857 3 V CB 1.810 33.630 31.823 -0.005 0.000 0.985 3 V HN 0.372 nan 8.190 nan 0.000 0.443 4 V N 5.550 125.500 119.914 0.059 0.000 2.407 4 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 4 V C 0.134 176.267 176.094 0.065 0.000 1.018 4 V CA -1.133 61.197 62.300 0.050 0.000 0.842 4 V CB 1.630 33.479 31.823 0.045 0.000 0.996 4 V HN 0.813 nan 8.190 nan 0.000 0.426 5 K N 2.311 122.734 120.400 0.039 0.000 2.412 5 K HA 0.196 4.516 4.320 -0.000 0.000 0.281 5 K C 0.685 177.255 176.600 -0.050 0.000 1.027 5 K CA 0.067 56.372 56.287 0.030 0.000 0.989 5 K CB 0.637 33.149 32.500 0.020 0.000 0.935 5 K HN 0.669 nan 8.250 nan 0.000 0.475 6 S N 3.398 119.009 115.700 -0.148 0.000 3.480 6 S HA -0.118 4.351 4.470 -0.000 0.000 0.411 6 S C 1.299 175.767 174.600 -0.221 0.000 1.164 6 S CA -0.213 57.771 58.200 -0.360 0.000 1.084 6 S CB -0.141 62.629 63.200 -0.716 0.000 0.759 6 S HN 0.511 nan 8.310 nan 0.000 0.515 7 L N 5.534 126.626 121.223 -0.219 0.000 2.093 7 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 7 L C 2.284 179.097 176.870 -0.094 0.000 1.085 7 L CA 1.163 55.902 54.840 -0.168 0.000 0.755 7 L CB -0.428 41.378 42.059 -0.422 0.000 0.904 7 L HN 0.669 nan 8.230 nan 0.000 0.435 8 L N -0.589 120.511 121.223 -0.206 0.000 2.027 8 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 8 L C 2.203 178.954 176.870 -0.199 0.000 1.074 8 L CA 1.017 55.748 54.840 -0.181 0.000 0.745 8 L CB -0.650 41.250 42.059 -0.265 0.000 0.898 8 L HN 0.232 nan 8.230 nan 0.000 0.433 9 D N -0.068 120.219 120.400 -0.188 0.000 2.149 9 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 9 D C 2.366 178.648 176.300 -0.029 0.000 0.990 9 D CA 1.664 55.624 54.000 -0.067 0.000 0.839 9 D CB -0.135 40.641 40.800 -0.041 0.000 0.948 9 D HN 0.315 nan 8.370 nan 0.000 0.460 10 S N -0.349 115.327 115.700 -0.039 0.000 2.469 10 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 10 S C 1.435 176.026 174.600 -0.016 0.000 0.998 10 S CA 0.769 58.964 58.200 -0.009 0.000 0.957 10 S CB -0.047 63.158 63.200 0.009 0.000 0.764 10 S HN 0.185 nan 8.310 nan 0.000 0.514 11 K N 0.154 120.532 120.400 -0.035 0.000 2.413 11 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 11 K C 0.864 177.426 176.600 -0.063 0.000 1.041 11 K CA 0.295 56.543 56.287 -0.064 0.000 1.082 11 K CB 0.565 32.999 32.500 -0.109 0.000 0.871 11 K HN 0.449 nan 8.250 nan 0.000 0.535 12 G N 2.515 111.282 108.800 -0.056 0.000 2.221 12 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 12 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 12 G C 0.002 174.797 174.900 -0.176 0.000 1.041 12 G CA -0.045 45.054 45.100 -0.001 0.000 0.807 12 G HN 0.284 nan 8.290 nan 0.000 0.502 13 I N 0.860 121.159 120.570 -0.451 0.000 2.322 13 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 13 I C 0.177 175.778 176.117 -0.860 0.000 1.060 13 I CA -0.497 60.489 61.300 -0.523 0.000 1.309 13 I CB 0.630 38.366 38.000 -0.439 0.000 1.415 13 I HN 0.208 nan 8.210 nan 0.000 0.492 14 H N 5.405 124.454 119.070 -0.036 0.000 3.162 14 H HA 0.385 4.941 4.556 -0.000 0.000 0.309 14 H C -1.127 174.334 175.328 0.220 0.000 1.156 14 H CA -0.421 55.660 56.048 0.055 0.000 1.586 14 H CB 0.655 30.485 29.762 0.113 0.000 1.740 14 H HN 0.443 nan 8.280 nan 0.000 0.525 15 Y N 1.191 121.474 120.300 -0.028 0.000 2.480 15 Y HA 0.338 4.888 4.550 -0.000 0.000 0.323 15 Y C 0.631 176.170 175.900 -0.601 0.000 1.267 15 Y CA -0.967 56.879 58.100 -0.424 0.000 1.336 15 Y CB 1.468 39.703 38.460 -0.375 0.000 1.361 15 Y HN 0.499 nan 8.280 nan 0.000 0.518 16 N N -0.695 117.355 118.700 -1.084 0.000 3.229 16 N HA 0.181 4.921 4.740 -0.000 0.000 0.315 16 N C -0.498 174.660 175.510 -0.587 0.000 1.520 16 N CA -0.370 52.337 53.050 -0.571 0.000 0.769 16 N CB 1.899 40.286 38.487 -0.165 0.000 1.766 16 N HN 0.634 nan 8.380 nan 0.000 0.618 17 Q N -0.784 118.775 119.800 -0.400 0.000 2.317 17 Q HA 0.306 4.646 4.340 -0.000 0.000 0.220 17 Q C 0.608 176.602 176.000 -0.010 0.000 0.873 17 Q CA -0.146 55.483 55.803 -0.291 0.000 0.936 17 Q CB 1.244 29.651 28.738 -0.552 0.000 1.105 17 Q HN 0.604 nan 8.270 nan 0.000 0.520 18 G N 0.731 109.602 108.800 0.118 0.000 2.940 18 G HA2 0.076 4.036 3.960 -0.000 0.000 0.164 18 G HA3 0.076 4.036 3.960 -0.000 0.000 0.164 18 G C -0.384 174.630 174.900 0.191 0.000 1.326 18 G CA -0.516 44.688 45.100 0.173 0.000 1.020 18 G HN 0.094 nan 8.290 nan 0.000 0.586 19 N N 1.439 120.217 118.700 0.130 0.000 2.412 19 N HA 0.057 4.797 4.740 -0.000 0.000 0.254 19 N C -1.566 173.935 175.510 -0.015 0.000 1.232 19 N CA -0.751 52.316 53.050 0.029 0.000 0.880 19 N CB 1.585 40.093 38.487 0.035 0.000 1.076 19 N HN 0.093 nan 8.380 nan 0.000 0.458 20 P HA 0.057 nan 4.420 nan 0.000 0.267 20 P C 0.344 177.332 177.300 -0.520 0.000 1.289 20 P CA 0.246 63.104 63.100 -0.402 0.000 0.866 20 P CB -0.014 31.400 31.700 -0.478 0.000 1.309 21 Y N 2.374 122.499 120.300 -0.293 0.000 2.256 21 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 21 Y C 2.049 177.810 175.900 -0.231 0.000 1.155 21 Y CA 1.538 59.446 58.100 -0.320 0.000 1.203 21 Y CB -1.041 37.261 38.460 -0.263 0.000 0.980 21 Y HN 0.144 nan 8.280 nan 0.000 0.530 22 N N 0.199 118.874 118.700 -0.041 0.000 2.251 22 N HA 0.013 4.753 4.740 -0.000 0.000 0.217 22 N C 0.750 176.097 175.510 -0.271 0.000 1.124 22 N CA 0.188 53.199 53.050 -0.065 0.000 0.843 22 N CB -0.788 37.726 38.487 0.045 0.000 1.024 22 N HN 0.380 nan 8.380 nan 0.000 0.501 23 L N -0.390 120.612 121.223 -0.369 0.000 2.450 23 L HA 0.048 4.388 4.340 -0.000 0.000 0.224 23 L C 1.276 177.724 176.870 -0.704 0.000 1.149 23 L CA 0.938 55.395 54.840 -0.638 0.000 0.816 23 L CB -0.070 41.762 42.059 -0.379 0.000 0.932 23 L HN 0.217 nan 8.230 nan 0.000 0.449 24 L N -1.379 119.631 121.223 -0.356 0.000 3.016 24 L HA 0.138 4.478 4.340 -0.000 0.000 0.267 24 L C 1.006 177.834 176.870 -0.071 0.000 1.182 24 L CA -0.292 54.450 54.840 -0.163 0.000 0.997 24 L CB 0.279 42.279 42.059 -0.098 0.000 1.354 24 L HN 0.189 nan 8.230 nan 0.000 0.569 25 T N -2.432 112.075 114.554 -0.080 0.000 2.813 25 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 25 T C -2.483 172.165 174.700 -0.086 0.000 1.036 25 T CA -1.515 60.465 62.100 -0.202 0.000 1.044 25 T CB 0.597 69.323 68.868 -0.238 0.000 0.993 25 T HN -0.197 nan 8.240 nan 0.000 0.535 26 P HA 0.213 nan 4.420 nan 0.000 0.266 26 P C -0.693 176.681 177.300 0.122 0.000 1.195 26 P CA -0.421 62.614 63.100 -0.108 0.000 0.768 26 P CB 0.323 31.814 31.700 -0.348 0.000 0.838 27 V N 5.545 125.518 119.914 0.099 0.000 2.432 27 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 27 V C 0.887 177.000 176.094 0.032 0.000 1.046 27 V CA -0.350 61.913 62.300 -0.062 0.000 0.945 27 V CB 0.150 31.836 31.823 -0.229 0.000 0.992 27 V HN 0.426 nan 8.190 nan 0.000 0.471 28 I N 4.835 125.330 120.570 -0.124 0.000 2.752 28 I HA -0.037 4.133 4.170 -0.000 0.000 0.289 28 I C 1.268 177.210 176.117 -0.291 0.000 1.197 28 I CA 0.746 61.794 61.300 -0.421 0.000 1.432 28 I CB 0.374 38.235 38.000 -0.232 0.000 1.359 28 I HN 0.757 nan 8.210 nan 0.000 0.571 29 E N 5.014 124.968 120.200 -0.409 0.000 2.413 29 E HA 0.151 4.501 4.350 -0.000 0.000 0.203 29 E C -0.190 176.343 176.600 -0.112 0.000 0.957 29 E CA 0.217 56.510 56.400 -0.178 0.000 0.950 29 E CB 0.512 30.147 29.700 -0.109 0.000 0.957 29 E HN 0.531 nan 8.360 nan 0.000 0.497 30 K N 0.935 121.261 120.400 -0.123 0.000 2.385 30 K HA 0.473 4.792 4.320 -0.000 0.000 0.248 30 K C -1.002 175.614 176.600 0.026 0.000 0.955 30 K CA -0.754 55.505 56.287 -0.046 0.000 0.816 30 K CB 3.178 35.639 32.500 -0.065 0.000 1.250 30 K HN -0.210 nan 8.250 nan 0.000 0.434 31 V N 2.282 122.214 119.914 0.029 0.000 2.465 31 V HA 0.164 4.284 4.120 -0.000 0.000 0.279 31 V C 0.123 176.223 176.094 0.011 0.000 1.045 31 V CA -0.614 61.731 62.300 0.076 0.000 0.938 31 V CB 1.073 32.929 31.823 0.055 0.000 0.986 31 V HN 0.627 nan 8.190 nan 0.000 0.467 32 K N 6.338 126.740 120.400 0.004 0.000 2.379 32 K HA 0.239 4.559 4.320 -0.000 0.000 0.284 32 K C -2.421 174.168 176.600 -0.018 0.000 1.044 32 K CA -1.490 54.726 56.287 -0.119 0.000 0.974 32 K CB 0.700 33.082 32.500 -0.198 0.000 0.962 32 K HN 0.367 nan 8.250 nan 0.000 0.474 33 P HA -0.097 nan 4.420 nan 0.000 0.259 33 P C 0.283 177.593 177.300 0.015 0.000 1.163 33 P CA 1.274 64.372 63.100 -0.003 0.000 0.760 33 P CB 0.421 32.115 31.700 -0.010 0.000 0.762 34 G N 1.685 110.501 108.800 0.026 0.000 2.179 34 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 34 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 34 G C 0.142 175.076 174.900 0.057 0.000 0.977 34 G CA 0.114 45.235 45.100 0.035 0.000 0.641 34 G HN 0.614 nan 8.290 nan 0.000 0.533 35 E N 0.025 120.274 120.200 0.082 0.000 2.235 35 E HA 0.512 4.862 4.350 -0.000 0.000 0.265 35 E C 0.012 176.694 176.600 0.136 0.000 0.940 35 E CA -0.867 55.615 56.400 0.137 0.000 0.819 35 E CB 0.674 30.498 29.700 0.207 0.000 1.206 35 E HN 0.119 nan 8.360 nan 0.000 0.409 36 Q N 0.872 120.758 119.800 0.143 0.000 2.392 36 Q HA 0.075 4.415 4.340 -0.000 0.000 0.262 36 Q C -0.416 175.602 176.000 0.031 0.000 1.003 36 Q CA 0.122 55.945 55.803 0.033 0.000 0.888 36 Q CB 1.434 30.138 28.738 -0.057 0.000 1.260 36 Q HN 0.433 nan 8.270 nan 0.000 0.435 37 S N 0.953 116.614 115.700 -0.065 0.000 2.549 37 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 37 S C -0.204 174.262 174.600 -0.223 0.000 1.321 37 S CA -0.252 57.930 58.200 -0.029 0.000 1.054 37 S CB 0.073 63.255 63.200 -0.030 0.000 0.899 37 S HN 0.450 nan 8.310 nan 0.000 0.497 38 F N 3.281 123.244 119.950 0.022 0.000 2.724 38 F HA 0.312 4.838 4.527 -0.000 0.000 0.310 38 F C 0.316 176.092 175.800 -0.040 0.000 1.107 38 F CA -0.425 57.568 58.000 -0.011 0.000 1.218 38 F CB 0.408 39.385 39.000 -0.040 0.000 1.042 38 F HN 0.277 nan 8.300 nan 0.000 0.540 39 V N 1.222 121.187 119.914 0.085 0.000 2.617 39 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 39 V C 1.277 177.364 176.094 -0.012 0.000 1.040 39 V CA 1.583 63.892 62.300 0.014 0.000 1.149 39 V CB 0.168 31.989 31.823 -0.004 0.000 0.914 39 V HN 0.723 nan 8.190 nan 0.000 0.487 40 G N 3.489 112.263 108.800 -0.044 0.000 2.213 40 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 40 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 40 G C 0.162 175.015 174.900 -0.079 0.000 0.991 40 G CA 0.097 45.160 45.100 -0.063 0.000 0.629 40 G HN 0.634 nan 8.290 nan 0.000 0.517 41 Q N 0.552 120.338 119.800 -0.024 0.000 2.227 41 Q HA 0.428 4.768 4.340 -0.000 0.000 0.245 41 Q C -0.230 175.746 176.000 -0.040 0.000 0.926 41 Q CA -0.747 55.068 55.803 0.020 0.000 0.895 41 Q CB 0.861 29.689 28.738 0.150 0.000 1.230 41 Q HN 0.504 nan 8.270 nan 0.000 0.450 42 H N 0.383 119.485 119.070 0.053 0.000 2.683 42 H HA 0.201 4.757 4.556 -0.000 0.000 0.339 42 H C -0.118 175.239 175.328 0.048 0.000 1.081 42 H CA -0.131 55.938 56.048 0.034 0.000 1.432 42 H CB 1.050 30.818 29.762 0.010 0.000 1.462 42 H HN 0.711 nan 8.280 nan 0.000 0.557 43 A N 2.654 125.569 122.820 0.157 0.000 2.448 43 A HA 0.391 4.711 4.320 -0.000 0.000 0.239 43 A C 0.561 178.261 177.584 0.194 0.000 1.080 43 A CA 0.046 52.181 52.037 0.164 0.000 0.779 43 A CB 0.004 19.184 19.000 0.300 0.000 1.026 43 A HN 0.854 nan 8.150 nan 0.000 0.499 44 A N 0.398 123.323 122.820 0.175 0.000 2.466 44 A HA 0.394 4.714 4.320 -0.000 0.000 0.238 44 A C 1.595 179.311 177.584 0.220 0.000 1.074 44 A CA 0.508 52.638 52.037 0.153 0.000 0.774 44 A CB -0.366 18.703 19.000 0.114 0.000 1.015 44 A HN 1.643 nan 8.150 nan 0.000 0.498 45 T N -0.383 114.245 114.554 0.124 0.000 2.951 45 T HA 0.392 4.742 4.350 -0.000 0.000 0.268 45 T C 1.088 175.830 174.700 0.071 0.000 1.073 45 T CA 0.965 63.153 62.100 0.146 0.000 1.134 45 T CB -0.757 68.132 68.868 0.035 0.000 0.884 45 T HN 2.628 nan 8.240 nan 0.000 0.479 46 G N 0.761 109.557 108.800 -0.006 0.000 2.907 46 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.686 46 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.686 46 G C 0.541 175.403 174.900 -0.062 0.000 1.115 46 G CA 0.144 45.222 45.100 -0.035 0.000 0.760 46 G HN 0.862 nan 8.290 nan 0.000 0.620 47 S N 0.320 116.007 115.700 -0.021 0.000 2.383 47 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 47 S C 2.397 177.010 174.600 0.023 0.000 1.030 47 S CA 2.205 60.397 58.200 -0.014 0.000 1.002 47 S CB -0.184 63.096 63.200 0.134 0.000 0.829 47 S HN 1.427 nan 8.310 nan 0.000 0.467 48 V N 2.535 122.474 119.914 0.042 0.000 2.295 48 V HA -0.146 3.973 4.120 -0.000 0.000 0.246 48 V C 3.141 179.275 176.094 0.068 0.000 1.049 48 V CA 1.807 64.175 62.300 0.113 0.000 1.024 48 V CB -1.497 30.353 31.823 0.044 0.000 0.648 48 V HN 0.691 nan 8.190 nan 0.000 0.447 49 A N -0.650 122.166 122.820 -0.007 0.000 1.929 49 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 49 A C 2.385 179.967 177.584 -0.003 0.000 1.176 49 A CA 2.218 54.245 52.037 -0.017 0.000 0.628 49 A CB -0.849 18.145 19.000 -0.010 0.000 0.816 49 A HN 0.488 nan 8.150 nan 0.000 0.444 50 T N 0.274 114.812 114.554 -0.027 0.000 2.777 50 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 50 T C 2.222 176.932 174.700 0.017 0.000 1.040 50 T CA 1.433 63.514 62.100 -0.031 0.000 1.141 50 T CB -0.381 68.387 68.868 -0.167 0.000 0.868 50 T HN 0.571 nan 8.240 nan 0.000 0.444 51 A N 1.418 124.252 122.820 0.024 0.000 1.877 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 51 A C 2.564 180.193 177.584 0.075 0.000 1.186 51 A CA 2.120 54.184 52.037 0.045 0.000 0.620 51 A CB -1.305 17.722 19.000 0.044 0.000 0.822 51 A HN 0.463 nan 8.150 nan 0.000 0.443 52 T N 0.428 115.035 114.554 0.088 0.000 2.720 52 T HA -0.053 4.296 4.350 -0.000 0.000 0.268 52 T C 2.192 176.864 174.700 -0.048 0.000 1.037 52 T CA 1.678 63.762 62.100 -0.027 0.000 1.144 52 T CB -0.482 68.308 68.868 -0.130 0.000 0.864 52 T HN 0.604 nan 8.240 nan 0.000 0.444 53 A N 1.334 124.164 122.820 0.016 0.000 1.933 53 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 53 A C 2.297 179.993 177.584 0.186 0.000 1.175 53 A CA 1.422 53.531 52.037 0.119 0.000 0.628 53 A CB -0.581 18.542 19.000 0.205 0.000 0.814 53 A HN 0.556 nan 8.150 nan 0.000 0.444 54 Q N -0.565 119.273 119.800 0.063 0.000 2.079 54 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 54 Q C 2.029 177.971 176.000 -0.097 0.000 0.974 54 Q CA 1.443 57.139 55.803 -0.179 0.000 0.840 54 Q CB -0.303 28.288 28.738 -0.245 0.000 0.898 54 Q HN 0.751 nan 8.270 nan 0.000 0.430 55 I N 0.304 120.846 120.570 -0.046 0.000 2.226 55 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 55 I C 2.321 178.501 176.117 0.105 0.000 1.100 55 I CA 1.126 62.422 61.300 -0.005 0.000 1.374 55 I CB -0.210 37.779 38.000 -0.018 0.000 1.057 55 I HN 0.266 nan 8.210 nan 0.000 0.413 56 M N 0.293 119.921 119.600 0.045 0.000 2.159 56 M HA -0.203 4.276 4.480 -0.000 0.000 0.263 56 M C 2.313 178.549 176.300 -0.105 0.000 1.063 56 M CA 1.565 56.907 55.300 0.070 0.000 1.110 56 M CB -0.343 32.268 32.600 0.017 0.000 1.374 56 M HN 0.002 nan 8.290 nan 0.000 0.411 57 K N 0.319 120.723 120.400 0.007 0.000 2.147 57 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 57 K C 1.737 178.239 176.600 -0.163 0.000 1.049 57 K CA 1.504 57.786 56.287 -0.008 0.000 0.936 57 K CB -0.712 31.903 32.500 0.193 0.000 0.722 57 K HN 0.355 nan 8.250 nan 0.000 0.446 58 Y N 0.383 120.530 120.300 -0.255 0.000 2.207 58 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 58 Y C 1.651 177.291 175.900 -0.434 0.000 1.156 58 Y CA 2.098 59.981 58.100 -0.360 0.000 1.182 58 Y CB -0.022 38.162 38.460 -0.459 0.000 0.979 58 Y HN 0.299 nan 8.280 nan 0.000 0.521 59 H N -0.515 118.480 119.070 -0.125 0.000 2.553 59 H HA 0.097 4.653 4.556 -0.000 0.000 0.265 59 H C 0.227 175.319 175.328 -0.393 0.000 0.964 59 H CA 0.648 56.582 56.048 -0.189 0.000 1.156 59 H CB -0.140 29.635 29.762 0.022 0.000 1.411 59 H HN 0.292 nan 8.280 nan 0.000 0.558 60 N N 0.578 118.904 118.700 -0.624 0.000 2.705 60 N HA -0.272 4.468 4.740 -0.000 0.000 0.255 60 N C -1.004 173.757 175.510 -1.247 0.000 1.008 60 N CA 0.903 53.188 53.050 -1.274 0.000 0.742 60 N CB -1.584 36.584 38.487 -0.531 0.000 0.906 60 N HN 0.484 nan 8.380 nan 0.000 0.541 61 Y N -0.454 119.150 120.300 -1.160 0.000 2.544 61 Y HA 0.523 5.072 4.550 -0.000 0.000 0.342 61 Y C -2.539 173.368 175.900 0.013 0.000 1.062 61 Y CA -1.614 56.225 58.100 -0.434 0.000 1.023 61 Y CB 2.163 40.360 38.460 -0.437 0.000 1.308 61 Y HN -0.060 nan 8.280 nan 0.000 0.457 62 P HA 0.325 nan 4.420 nan 0.000 0.280 62 P C -1.022 176.325 177.300 0.079 0.000 1.272 62 P CA -0.172 62.368 63.100 -0.934 0.000 0.819 62 P CB 1.965 33.262 31.700 -0.671 0.000 1.122 63 N N -0.770 117.900 118.700 -0.050 0.000 2.333 63 N HA 0.011 4.751 4.740 -0.000 0.000 0.178 63 N C 0.270 175.873 175.510 0.155 0.000 1.018 63 N CA 0.883 54.062 53.050 0.215 0.000 0.882 63 N CB 0.074 38.643 38.487 0.136 0.000 0.984 63 N HN 0.308 nan 8.380 nan 0.000 0.434 64 K N 0.416 120.854 120.400 0.064 0.000 2.426 64 K HA 0.367 4.687 4.320 -0.000 0.000 0.254 64 K C -0.491 176.158 176.600 0.081 0.000 0.936 64 K CA -0.677 55.628 56.287 0.030 0.000 0.801 64 K CB 2.213 34.716 32.500 0.004 0.000 1.139 64 K HN 0.012 nan 8.250 nan 0.000 0.424 65 G N 2.137 110.973 108.800 0.060 0.000 2.544 65 G HA2 0.147 4.107 3.960 -0.000 0.000 0.242 65 G HA3 0.147 4.107 3.960 -0.000 0.000 0.242 65 G C 0.668 175.585 174.900 0.030 0.000 1.247 65 G CA -0.310 44.871 45.100 0.134 0.000 0.840 65 G HN 0.560 nan 8.290 nan 0.000 0.578 66 L N -0.200 121.026 121.223 0.006 0.000 2.362 66 L HA 0.321 4.661 4.340 -0.000 0.000 0.204 66 L C 0.526 177.382 176.870 -0.024 0.000 1.060 66 L CA 0.660 55.498 54.840 -0.004 0.000 0.827 66 L CB 0.079 42.150 42.059 0.020 0.000 1.027 66 L HN 0.251 nan 8.230 nan 0.000 0.474 67 K N -0.111 120.251 120.400 -0.063 0.000 2.464 67 K HA 0.325 4.645 4.320 -0.000 0.000 0.253 67 K C -1.276 175.289 176.600 -0.057 0.000 0.933 67 K CA -0.625 55.640 56.287 -0.038 0.000 0.801 67 K CB 1.816 34.307 32.500 -0.015 0.000 1.271 67 K HN -0.210 nan 8.250 nan 0.000 0.430 68 D N 0.698 121.091 120.400 -0.012 0.000 2.371 68 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 68 D C -0.702 175.626 176.300 0.047 0.000 1.218 68 D CA 0.357 54.336 54.000 -0.036 0.000 0.945 68 D CB 0.373 41.220 40.800 0.078 0.000 1.137 68 D HN 0.317 nan 8.370 nan 0.000 0.464 69 Y N -0.911 119.293 120.300 -0.160 0.000 2.513 69 Y HA 0.373 4.923 4.550 -0.000 0.000 0.340 69 Y C -0.784 175.150 175.900 0.056 0.000 1.055 69 Y CA -0.422 57.654 58.100 -0.041 0.000 1.020 69 Y CB 2.210 40.630 38.460 -0.067 0.000 1.301 69 Y HN 0.270 nan 8.280 nan 0.000 0.453 70 T N 4.890 119.267 114.554 -0.296 0.000 2.900 70 T HA 0.724 5.074 4.350 -0.000 0.000 0.303 70 T C -2.030 172.645 174.700 -0.042 0.000 1.142 70 T CA -0.329 61.782 62.100 0.017 0.000 1.007 70 T CB 0.991 69.927 68.868 0.113 0.000 1.156 70 T HN 0.686 nan 8.240 nan 0.000 0.490 71 Y N -1.013 119.268 120.300 -0.031 0.000 2.677 71 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 71 Y C -1.090 174.835 175.900 0.043 0.000 1.196 71 Y CA -1.105 56.993 58.100 -0.003 0.000 1.059 71 Y CB 0.848 39.367 38.460 0.098 0.000 1.315 71 Y HN 0.488 nan 8.280 nan 0.000 0.455 72 T N 3.574 118.158 114.554 0.050 0.000 2.794 72 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 72 T C -0.696 174.025 174.700 0.035 0.000 0.987 72 T CA -0.545 61.531 62.100 -0.039 0.000 0.993 72 T CB 1.267 70.154 68.868 0.031 0.000 0.939 72 T HN 0.734 nan 8.240 nan 0.000 0.449 73 L N 3.341 124.542 121.223 -0.037 0.000 2.456 73 L HA 0.252 4.591 4.340 -0.000 0.000 0.272 73 L C 0.829 177.816 176.870 0.195 0.000 1.189 73 L CA 0.329 55.232 54.840 0.105 0.000 0.846 73 L CB 0.750 42.839 42.059 0.049 0.000 1.111 73 L HN 0.716 nan 8.230 nan 0.000 0.475 74 S N 2.140 117.967 115.700 0.211 0.000 2.626 74 S HA -0.051 4.418 4.470 -0.000 0.000 0.303 74 S C 1.495 176.143 174.600 0.080 0.000 1.256 74 S CA 0.237 58.522 58.200 0.142 0.000 1.069 74 S CB 0.244 63.529 63.200 0.141 0.000 0.807 74 S HN 0.896 nan 8.310 nan 0.000 0.500 75 S N 4.011 119.663 115.700 -0.079 0.000 2.419 75 S HA -0.218 4.251 4.470 -0.000 0.000 0.235 75 S C 1.256 175.642 174.600 -0.358 0.000 1.019 75 S CA 1.338 59.319 58.200 -0.366 0.000 0.982 75 S CB -0.733 62.340 63.200 -0.211 0.000 0.789 75 S HN 0.966 nan 8.310 nan 0.000 0.490 76 N N 1.426 120.073 118.700 -0.088 0.000 2.398 76 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 76 N C 0.040 175.606 175.510 0.094 0.000 1.122 76 N CA -0.114 52.930 53.050 -0.011 0.000 0.866 76 N CB -0.683 37.809 38.487 0.010 0.000 0.970 76 N HN 0.306 nan 8.380 nan 0.000 0.462 77 N N 2.260 121.092 118.700 0.221 0.000 2.434 77 N HA 0.021 4.761 4.740 -0.000 0.000 0.268 77 N C -1.661 174.014 175.510 0.275 0.000 1.256 77 N CA -0.961 52.275 53.050 0.310 0.000 0.914 77 N CB 1.004 39.767 38.487 0.460 0.000 1.088 77 N HN 0.167 nan 8.380 nan 0.000 0.478 78 P HA 0.013 nan 4.420 nan 0.000 0.249 78 P C 0.118 177.216 177.300 -0.336 0.000 1.229 78 P CA 0.576 63.559 63.100 -0.195 0.000 0.788 78 P CB -0.061 31.438 31.700 -0.335 0.000 1.072 79 Y N -1.255 119.073 120.300 0.046 0.000 2.478 79 Y HA 0.255 4.805 4.550 -0.000 0.000 0.261 79 Y C 0.793 176.317 175.900 -0.626 0.000 1.127 79 Y CA -0.103 57.850 58.100 -0.246 0.000 1.288 79 Y CB 0.124 38.412 38.460 -0.286 0.000 1.084 79 Y HN -0.213 nan 8.280 nan 0.000 0.530 80 F N -0.560 119.408 119.950 0.031 0.000 2.599 80 F HA 0.340 4.867 4.527 -0.000 0.000 0.311 80 F C -0.212 175.390 175.800 -0.330 0.000 1.076 80 F CA -1.739 56.194 58.000 -0.110 0.000 0.937 80 F CB 0.850 39.782 39.000 -0.113 0.000 1.282 80 F HN -0.262 nan 8.300 nan 0.000 0.460 81 N N 1.032 119.705 118.700 -0.044 0.000 2.508 81 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 81 N C -0.751 174.613 175.510 -0.244 0.000 1.216 81 N CA 0.070 53.060 53.050 -0.100 0.000 0.943 81 N CB 0.396 38.881 38.487 -0.004 0.000 1.113 81 N HN 0.536 nan 8.380 nan 0.000 0.447 82 H N 0.434 119.554 119.070 0.083 0.000 2.621 82 H HA 0.426 4.982 4.556 -0.000 0.000 0.360 82 H C -1.595 173.756 175.328 0.038 0.000 1.163 82 H CA -1.089 54.995 56.048 0.061 0.000 1.194 82 H CB 1.192 30.988 29.762 0.056 0.000 1.649 82 H HN 0.477 nan 8.280 nan 0.000 0.532 83 P HA 0.317 nan 4.420 nan 0.000 0.276 83 P C -0.846 176.507 177.300 0.088 0.000 1.244 83 P CA -0.635 62.561 63.100 0.160 0.000 0.801 83 P CB 1.783 33.534 31.700 0.085 0.000 1.006 84 K N 1.738 122.188 120.400 0.084 0.000 2.565 84 K HA 0.296 4.616 4.320 -0.000 0.000 0.249 84 K C -1.094 175.464 176.600 -0.070 0.000 0.958 84 K CA -0.553 55.723 56.287 -0.018 0.000 0.806 84 K CB 1.186 33.640 32.500 -0.077 0.000 1.194 84 K HN 0.388 nan 8.250 nan 0.000 0.434 85 N N 4.221 122.866 118.700 -0.091 0.000 2.372 85 N HA 0.389 5.129 4.740 -0.000 0.000 0.291 85 N C -1.130 174.284 175.510 -0.159 0.000 1.024 85 N CA -0.531 52.441 53.050 -0.131 0.000 0.873 85 N CB 1.559 40.005 38.487 -0.069 0.000 1.206 85 N HN 0.336 nan 8.380 nan 0.000 0.486 86 L N 2.090 123.137 121.223 -0.294 0.000 2.331 86 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 86 L C -0.569 176.332 176.870 0.052 0.000 1.022 86 L CA -0.659 54.063 54.840 -0.196 0.000 0.812 86 L CB 1.011 42.819 42.059 -0.419 0.000 1.257 86 L HN 0.438 nan 8.230 nan 0.000 0.435 87 F N 1.954 121.898 119.950 -0.011 0.000 2.581 87 F HA 0.816 5.343 4.527 -0.000 0.000 0.311 87 F C -1.162 174.692 175.800 0.090 0.000 1.113 87 F CA -0.698 57.331 58.000 0.049 0.000 0.935 87 F CB 1.649 40.650 39.000 0.002 0.000 1.232 87 F HN 0.488 nan 8.300 nan 0.000 0.445 88 A N 3.956 126.293 122.820 -0.804 0.000 2.353 88 A HA 0.738 5.058 4.320 -0.000 0.000 0.299 88 A C -0.733 176.263 177.584 -0.981 0.000 1.089 88 A CA -0.283 51.381 52.037 -0.623 0.000 0.736 88 A CB 0.925 19.831 19.000 -0.158 0.000 1.195 88 A HN 1.463 nan 8.150 nan 0.000 0.447 89 A N 3.222 125.598 122.820 -0.740 0.000 3.077 89 A HA 0.403 4.723 4.320 -0.000 0.000 0.255 89 A C 0.932 178.413 177.584 -0.171 0.000 1.728 89 A CA -0.189 51.637 52.037 -0.351 0.000 1.383 89 A CB -1.137 17.878 19.000 0.025 0.000 1.097 89 A HN 0.817 nan 8.150 nan 0.000 0.634 90 I N 0.523 120.984 120.570 -0.181 0.000 2.361 90 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 90 I C 2.689 178.754 176.117 -0.087 0.000 1.133 90 I CA 1.683 62.924 61.300 -0.098 0.000 1.413 90 I CB -0.083 37.826 38.000 -0.153 0.000 1.073 90 I HN 0.668 nan 8.210 nan 0.000 0.424 91 S N -0.240 115.418 115.700 -0.069 0.000 2.469 91 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 91 S C 1.812 176.386 174.600 -0.044 0.000 0.998 91 S CA 1.378 59.555 58.200 -0.039 0.000 0.957 91 S CB -0.914 62.282 63.200 -0.006 0.000 0.764 91 S HN 0.606 nan 8.310 nan 0.000 0.514 92 T N -1.248 113.271 114.554 -0.059 0.000 3.086 92 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 92 T C 0.623 175.242 174.700 -0.135 0.000 1.074 92 T CA -0.645 61.415 62.100 -0.066 0.000 0.988 92 T CB -0.100 68.749 68.868 -0.031 0.000 0.988 92 T HN 0.109 nan 8.240 nan 0.000 0.530 93 R N 2.301 122.668 120.500 -0.222 0.000 2.438 93 R HA 0.349 4.689 4.340 -0.000 0.000 0.287 93 R C -0.246 175.789 176.300 -0.441 0.000 1.077 93 R CA -0.060 55.772 56.100 -0.446 0.000 1.034 93 R CB 0.537 30.326 30.300 -0.851 0.000 0.993 93 R HN 0.384 nan 8.270 nan 0.000 0.459 94 Q N 3.494 123.053 119.800 -0.403 0.000 2.454 94 Q HA 0.219 4.558 4.340 -0.000 0.000 0.255 94 Q C -1.040 174.803 176.000 -0.261 0.000 1.034 94 Q CA -0.422 55.240 55.803 -0.234 0.000 0.736 94 Q CB 1.185 29.852 28.738 -0.119 0.000 1.210 94 Q HN 0.481 nan 8.270 nan 0.000 0.500 95 Y N 1.591 121.834 120.300 -0.094 0.000 2.436 95 Y HA 0.071 4.621 4.550 -0.000 0.000 0.336 95 Y C 1.148 176.842 175.900 -0.344 0.000 1.049 95 Y CA -0.182 57.742 58.100 -0.295 0.000 1.294 95 Y CB 0.639 38.849 38.460 -0.417 0.000 1.179 95 Y HN 0.340 nan 8.280 nan 0.000 0.520 96 N N 3.962 122.549 118.700 -0.189 0.000 2.558 96 N HA 0.015 4.755 4.740 -0.000 0.000 0.233 96 N C -0.219 175.185 175.510 -0.177 0.000 1.038 96 N CA -0.522 52.464 53.050 -0.107 0.000 0.934 96 N CB 0.263 38.723 38.487 -0.046 0.000 1.175 96 N HN 0.723 nan 8.380 nan 0.000 0.512 97 W N 2.608 123.966 121.300 0.098 0.000 2.538 97 W HA 0.024 4.684 4.660 0.000 0.000 0.254 97 W C 1.449 178.007 176.519 0.066 0.000 1.249 97 W CA 0.109 57.504 57.345 0.084 0.000 1.253 97 W CB -0.127 29.376 29.460 0.071 0.000 1.130 97 W HN 0.582 nan 8.180 nan 0.000 0.618 98 N N -0.069 118.736 118.700 0.174 0.000 2.300 98 N HA -0.129 4.611 4.740 -0.000 0.000 0.179 98 N C 1.369 176.923 175.510 0.073 0.000 1.016 98 N CA 1.015 54.133 53.050 0.114 0.000 0.876 98 N CB -0.210 38.324 38.487 0.078 0.000 0.979 98 N HN 0.049 nan 8.380 nan 0.000 0.432 99 N N 0.530 119.257 118.700 0.044 0.000 2.415 99 N HA 0.076 4.815 4.740 -0.000 0.000 0.176 99 N C -0.100 175.450 175.510 0.066 0.000 1.042 99 N CA 0.411 53.480 53.050 0.032 0.000 0.902 99 N CB 0.391 38.879 38.487 0.002 0.000 0.986 99 N HN 0.230 nan 8.380 nan 0.000 0.447 100 I N 2.648 123.248 120.570 0.051 0.000 2.260 100 I HA 0.087 4.257 4.170 -0.000 0.000 0.297 100 I C 0.154 176.432 176.117 0.268 0.000 1.143 100 I CA -0.203 61.173 61.300 0.125 0.000 1.271 100 I CB 0.070 38.017 38.000 -0.089 0.000 1.461 100 I HN -0.158 nan 8.210 nan 0.000 0.530 101 L N 8.207 129.566 121.223 0.228 0.000 2.473 101 L HA 0.158 4.498 4.340 -0.000 0.000 0.268 101 L C -0.818 176.232 176.870 0.300 0.000 1.215 101 L CA -1.310 53.566 54.840 0.061 0.000 0.823 101 L CB 0.115 41.900 42.059 -0.458 0.000 1.099 101 L HN 0.356 nan 8.230 nan 0.000 0.483 102 P HA -0.069 nan 4.420 nan 0.000 0.221 102 P C 0.486 177.997 177.300 0.353 0.000 1.150 102 P CA 1.072 64.298 63.100 0.209 0.000 0.800 102 P CB 0.378 32.116 31.700 0.064 0.000 0.787 103 T N -2.142 112.597 114.554 0.309 0.000 2.802 103 T HA 0.496 4.846 4.350 -0.000 0.000 0.311 103 T C -2.206 172.576 174.700 0.137 0.000 1.405 103 T CA -0.488 61.883 62.100 0.452 0.000 1.016 103 T CB 0.809 69.911 68.868 0.389 0.000 1.352 103 T HN -0.316 nan 8.240 nan 0.000 0.498 104 Y N 1.310 121.762 120.300 0.253 0.000 2.376 104 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 104 Y C 1.475 177.427 175.900 0.087 0.000 0.965 104 Y CA -0.467 57.671 58.100 0.064 0.000 1.078 104 Y CB 2.320 40.663 38.460 -0.195 0.000 1.193 104 Y HN 0.727 nan 8.280 nan 0.000 0.452 105 S N 0.742 116.521 115.700 0.133 0.000 2.371 105 S HA 0.363 4.833 4.470 -0.000 0.000 0.219 105 S C 1.383 176.046 174.600 0.105 0.000 1.040 105 S CA 1.025 59.289 58.200 0.107 0.000 0.958 105 S CB 0.103 63.337 63.200 0.056 0.000 0.860 105 S HN 1.092 nan 8.310 nan 0.000 0.487 106 G N 0.509 109.365 108.800 0.093 0.000 3.819 106 G HA2 0.008 3.968 3.960 -0.000 0.000 0.210 106 G HA3 0.008 3.968 3.960 -0.000 0.000 0.210 106 G C 0.325 175.256 174.900 0.051 0.000 1.018 106 G CA -0.501 44.641 45.100 0.069 0.000 0.882 106 G HN 0.222 nan 8.290 nan 0.000 0.377 107 R N 1.897 122.423 120.500 0.043 0.000 3.179 107 R HA 0.453 4.793 4.340 -0.000 0.000 0.317 107 R C -0.248 176.071 176.300 0.031 0.000 1.331 107 R CA -0.252 55.867 56.100 0.031 0.000 1.184 107 R CB 0.049 30.363 30.300 0.024 0.000 1.408 107 R HN 0.470 nan 8.270 nan 0.000 0.598 108 E N 0.380 120.611 120.200 0.050 0.000 2.374 108 E HA 0.092 4.442 4.350 -0.000 0.000 0.260 108 E C 0.417 177.041 176.600 0.040 0.000 1.101 108 E CA -0.093 56.338 56.400 0.051 0.000 0.907 108 E CB 0.710 30.477 29.700 0.112 0.000 1.014 108 E HN 0.195 nan 8.360 nan 0.000 0.427 109 S N 1.469 117.187 115.700 0.029 0.000 2.617 109 S HA 0.109 4.579 4.470 -0.000 0.000 0.259 109 S C 0.826 175.436 174.600 0.016 0.000 1.301 109 S CA -0.565 57.646 58.200 0.017 0.000 0.984 109 S CB 0.529 63.736 63.200 0.011 0.000 0.954 109 S HN 0.433 nan 8.310 nan 0.000 0.572 110 N N 0.473 119.174 118.700 0.002 0.000 2.149 110 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 110 N C 1.735 177.240 175.510 -0.008 0.000 1.019 110 N CA 1.137 54.181 53.050 -0.010 0.000 0.857 110 N CB -1.219 37.261 38.487 -0.012 0.000 0.997 110 N HN 0.448 nan 8.380 nan 0.000 0.426 111 V N 1.189 121.103 119.914 0.001 0.000 2.252 111 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 111 V C 2.228 178.331 176.094 0.015 0.000 1.056 111 V CA 1.818 64.119 62.300 0.002 0.000 1.022 111 V CB -0.556 31.270 31.823 0.005 0.000 0.641 111 V HN 0.319 nan 8.190 nan 0.000 0.445 112 Q N -0.780 119.049 119.800 0.048 0.000 2.137 112 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 112 Q C 2.326 178.419 176.000 0.154 0.000 0.960 112 Q CA 1.187 57.066 55.803 0.127 0.000 0.847 112 Q CB -0.135 28.688 28.738 0.142 0.000 0.915 112 Q HN 0.564 nan 8.270 nan 0.000 0.448 113 K N 0.076 120.507 120.400 0.052 0.000 2.097 113 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 113 K C 2.026 178.522 176.600 -0.175 0.000 1.050 113 K CA 1.034 57.245 56.287 -0.127 0.000 0.938 113 K CB -0.101 32.331 32.500 -0.114 0.000 0.718 113 K HN 0.248 nan 8.250 nan 0.000 0.442 114 M N 0.586 120.129 119.600 -0.096 0.000 2.117 114 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 114 M C 2.155 178.396 176.300 -0.098 0.000 1.065 114 M CA 1.517 56.761 55.300 -0.094 0.000 1.114 114 M CB -0.107 32.458 32.600 -0.058 0.000 1.361 114 M HN 0.182 nan 8.290 nan 0.000 0.408 115 A N 0.292 123.067 122.820 -0.075 0.000 1.877 115 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 115 A C 1.959 179.466 177.584 -0.128 0.000 1.186 115 A CA 1.817 53.806 52.037 -0.079 0.000 0.620 115 A CB -0.888 18.083 19.000 -0.049 0.000 0.822 115 A HN 0.587 nan 8.150 nan 0.000 0.443 116 I N 0.616 121.074 120.570 -0.187 0.000 2.353 116 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 116 I C 2.572 178.515 176.117 -0.289 0.000 1.119 116 I CA 2.054 63.172 61.300 -0.303 0.000 1.417 116 I CB -0.274 37.330 38.000 -0.660 0.000 1.078 116 I HN 0.391 nan 8.210 nan 0.000 0.421 117 S N -0.606 114.922 115.700 -0.287 0.000 2.406 117 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 117 S C 2.022 176.550 174.600 -0.121 0.000 1.020 117 S CA 1.116 59.184 58.200 -0.220 0.000 0.965 117 S CB -0.717 62.336 63.200 -0.244 0.000 0.798 117 S HN 0.674 nan 8.310 nan 0.000 0.488 118 E N 0.928 121.076 120.200 -0.088 0.000 2.047 118 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 118 E C 2.062 178.685 176.600 0.039 0.000 0.987 118 E CA 1.102 57.496 56.400 -0.010 0.000 0.799 118 E CB -0.237 29.471 29.700 0.014 0.000 0.752 118 E HN 0.481 nan 8.360 nan 0.000 0.449 119 L N 0.677 121.889 121.223 -0.017 0.000 2.012 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 119 L C 2.293 179.137 176.870 -0.043 0.000 1.073 119 L CA 1.779 56.572 54.840 -0.079 0.000 0.748 119 L CB -0.390 41.528 42.059 -0.234 0.000 0.891 119 L HN 0.225 nan 8.230 nan 0.000 0.431 120 M N -0.546 119.023 119.600 -0.052 0.000 2.159 120 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 120 M C 2.389 178.721 176.300 0.053 0.000 1.063 120 M CA 1.793 57.086 55.300 -0.011 0.000 1.110 120 M CB -1.535 31.049 32.600 -0.026 0.000 1.374 120 M HN 0.514 nan 8.290 nan 0.000 0.411 121 A N 0.115 122.964 122.820 0.048 0.000 1.929 121 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 121 A C 1.842 179.510 177.584 0.140 0.000 1.176 121 A CA 1.640 53.731 52.037 0.091 0.000 0.628 121 A CB -0.543 18.476 19.000 0.031 0.000 0.816 121 A HN 0.368 nan 8.150 nan 0.000 0.444 122 D N -0.179 120.307 120.400 0.144 0.000 2.117 122 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 122 D C 2.088 178.545 176.300 0.260 0.000 0.982 122 D CA 1.392 55.522 54.000 0.217 0.000 0.828 122 D CB -0.448 40.564 40.800 0.354 0.000 0.967 122 D HN 0.193 nan 8.370 nan 0.000 0.464 123 V N 0.985 121.016 119.914 0.196 0.000 2.295 123 V HA -0.158 3.961 4.120 -0.000 0.000 0.246 123 V C 2.538 178.668 176.094 0.059 0.000 1.049 123 V CA 2.066 64.441 62.300 0.124 0.000 1.024 123 V CB -1.010 30.782 31.823 -0.051 0.000 0.648 123 V HN 0.248 nan 8.190 nan 0.000 0.447 124 G N -0.306 108.546 108.800 0.088 0.000 2.440 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 124 G C 1.603 176.540 174.900 0.063 0.000 1.154 124 G CA 1.056 46.200 45.100 0.075 0.000 0.767 124 G HN 0.482 nan 8.290 nan 0.000 0.552 125 I N 1.719 122.410 120.570 0.203 0.000 2.226 125 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 125 I C 3.086 179.194 176.117 -0.014 0.000 1.100 125 I CA 1.481 62.967 61.300 0.310 0.000 1.374 125 I CB -0.144 38.080 38.000 0.374 0.000 1.057 125 I HN 0.340 nan 8.210 nan 0.000 0.413 126 S N 0.517 116.095 115.700 -0.203 0.000 2.500 126 S HA -0.081 4.389 4.470 -0.000 0.000 0.239 126 S C 1.411 175.540 174.600 -0.785 0.000 0.989 126 S CA 0.909 58.652 58.200 -0.762 0.000 0.951 126 S CB -0.653 62.319 63.200 -0.380 0.000 0.759 126 S HN 0.391 nan 8.310 nan 0.000 0.523 127 V N -2.072 117.576 119.914 -0.443 0.000 3.043 127 V HA 0.391 4.510 4.120 -0.000 0.000 0.357 127 V C -0.554 175.283 176.094 -0.429 0.000 1.372 127 V CA -0.335 61.740 62.300 -0.376 0.000 1.214 127 V CB -1.401 30.267 31.823 -0.258 0.000 1.224 127 V HN 0.212 nan 8.190 nan 0.000 0.507 128 D N -0.089 119.893 120.400 -0.695 0.000 2.697 128 D HA -0.224 4.416 4.640 -0.000 0.000 0.235 128 D C 0.048 175.919 176.300 -0.715 0.000 1.167 128 D CA 1.338 54.578 54.000 -1.267 0.000 0.656 128 D CB -1.116 39.313 40.800 -0.619 0.000 1.025 128 D HN 0.629 nan 8.370 nan 0.000 0.419 129 M N 1.033 120.322 119.600 -0.519 0.000 2.269 129 M HA 0.092 4.572 4.480 -0.000 0.000 0.350 129 M C -0.140 175.967 176.300 -0.323 0.000 1.429 129 M CA -0.032 54.992 55.300 -0.461 0.000 1.063 129 M CB 0.642 32.775 32.600 -0.779 0.000 1.841 129 M HN 0.051 nan 8.290 nan 0.000 0.455 130 D N 4.642 124.922 120.400 -0.201 0.000 2.468 130 D HA 0.151 4.791 4.640 -0.000 0.000 0.218 130 D C -1.307 174.996 176.300 0.006 0.000 1.155 130 D CA 0.084 54.091 54.000 0.012 0.000 0.924 130 D CB -0.259 40.584 40.800 0.070 0.000 1.029 130 D HN 0.509 nan 8.370 nan 0.000 0.515 131 Y N 1.956 122.364 120.300 0.180 0.000 2.411 131 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 131 Y C 1.527 177.595 175.900 0.281 0.000 1.186 131 Y CA 0.633 58.853 58.100 0.200 0.000 1.381 131 Y CB 1.414 39.969 38.460 0.159 0.000 1.273 131 Y HN 0.472 nan 8.280 nan 0.000 0.546 132 G N 2.203 111.148 108.800 0.241 0.000 2.427 132 G HA2 0.210 4.170 3.960 -0.000 0.000 0.306 132 G HA3 0.210 4.170 3.960 -0.000 0.000 0.306 132 G C -2.669 172.018 174.900 -0.354 0.000 1.280 132 G CA -1.011 43.926 45.100 -0.272 0.000 0.837 132 G HN 0.233 nan 8.290 nan 0.000 0.482 133 P HA 0.019 nan 4.420 nan 0.000 0.218 133 P C 0.844 177.985 177.300 -0.264 0.000 1.148 133 P CA 1.838 64.533 63.100 -0.675 0.000 0.822 133 P CB 0.155 31.104 31.700 -1.251 0.000 0.784 134 S N -2.572 113.028 115.700 -0.166 0.000 2.542 134 S HA 0.645 5.115 4.470 -0.000 0.000 0.293 134 S C -0.490 174.131 174.600 0.035 0.000 1.089 134 S CA -0.597 57.613 58.200 0.017 0.000 0.961 134 S CB 1.819 65.058 63.200 0.065 0.000 1.062 134 S HN -0.235 nan 8.310 nan 0.000 0.483 135 S N 0.997 116.735 115.700 0.064 0.000 2.532 135 S HA 0.827 5.297 4.470 -0.000 0.000 0.299 135 S C -0.035 174.547 174.600 -0.030 0.000 1.105 135 S CA -0.723 57.483 58.200 0.010 0.000 1.018 135 S CB 1.510 64.703 63.200 -0.010 0.000 1.021 135 S HN 1.153 nan 8.310 nan 0.000 0.483 136 G N 0.809 109.575 108.800 -0.056 0.000 2.481 136 G HA2 0.696 4.655 3.960 -0.000 0.000 0.315 136 G HA3 0.696 4.655 3.960 -0.000 0.000 0.315 136 G C -1.073 173.754 174.900 -0.121 0.000 1.231 136 G CA -0.585 44.470 45.100 -0.076 0.000 0.968 136 G HN 0.635 nan 8.290 nan 0.000 0.482 137 S N -0.583 115.040 115.700 -0.129 0.000 2.564 137 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 137 S C 1.189 175.722 174.600 -0.111 0.000 1.124 137 S CA 0.381 58.499 58.200 -0.137 0.000 0.869 137 S CB 1.608 64.714 63.200 -0.157 0.000 1.105 137 S HN 1.444 nan 8.310 nan 0.000 0.472 138 A N 2.383 125.143 122.820 -0.100 0.000 2.019 138 A HA 0.423 4.743 4.320 -0.000 0.000 0.219 138 A C 1.694 179.239 177.584 -0.066 0.000 1.164 138 A CA 1.933 53.925 52.037 -0.076 0.000 0.644 138 A CB -1.672 17.290 19.000 -0.064 0.000 0.805 138 A HN 2.301 nan 8.150 nan 0.000 0.449 139 G N -1.507 107.247 108.800 -0.077 0.000 2.596 139 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.258 139 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.258 139 G C 1.197 176.029 174.900 -0.114 0.000 1.207 139 G CA 0.760 45.840 45.100 -0.033 0.000 0.954 139 G HN 0.812 nan 8.290 nan 0.000 0.551 140 S N 0.912 116.593 115.700 -0.031 0.000 2.406 140 S HA -0.286 4.184 4.470 -0.000 0.000 0.242 140 S C 2.801 177.306 174.600 -0.159 0.000 1.079 140 S CA 4.083 62.210 58.200 -0.122 0.000 1.133 140 S CB -0.897 62.308 63.200 0.009 0.000 1.005 140 S HN 1.974 nan 8.310 nan 0.000 0.443 141 S N 1.837 117.481 115.700 -0.094 0.000 2.383 141 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 141 S C 1.839 176.379 174.600 -0.101 0.000 1.030 141 S CA 0.761 58.916 58.200 -0.075 0.000 1.002 141 S CB -0.360 62.813 63.200 -0.045 0.000 0.829 141 S HN 0.354 nan 8.310 nan 0.000 0.467 142 R N 0.843 121.263 120.500 -0.134 0.000 2.075 142 R HA 0.180 4.520 4.340 -0.000 0.000 0.226 142 R C 2.482 178.656 176.300 -0.211 0.000 1.114 142 R CA 1.074 57.078 56.100 -0.161 0.000 0.972 142 R CB -1.356 28.834 30.300 -0.184 0.000 0.869 142 R HN 0.439 nan 8.270 nan 0.000 0.437 143 V N 2.461 122.202 119.914 -0.288 0.000 2.295 143 V HA -0.310 3.809 4.120 -0.000 0.000 0.246 143 V C 2.612 178.536 176.094 -0.285 0.000 1.049 143 V CA 2.334 64.408 62.300 -0.376 0.000 1.024 143 V CB -0.663 30.713 31.823 -0.745 0.000 0.648 143 V HN 0.381 nan 8.190 nan 0.000 0.447 144 Q N 0.984 120.639 119.800 -0.242 0.000 2.124 144 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 144 Q C 2.170 178.122 176.000 -0.080 0.000 0.977 144 Q CA 2.118 57.831 55.803 -0.151 0.000 0.850 144 Q CB -0.635 28.041 28.738 -0.102 0.000 0.901 144 Q HN 0.558 nan 8.270 nan 0.000 0.429 145 R N 0.217 120.672 120.500 -0.076 0.000 2.075 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 145 R C 2.196 178.471 176.300 -0.041 0.000 1.126 145 R CA 1.303 57.381 56.100 -0.037 0.000 0.963 145 R CB -0.515 29.768 30.300 -0.028 0.000 0.858 145 R HN 0.400 nan 8.270 nan 0.000 0.435 146 A N 1.105 123.871 122.820 -0.089 0.000 1.902 146 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 146 A C 2.185 179.825 177.584 0.093 0.000 1.181 146 A CA 1.125 53.112 52.037 -0.083 0.000 0.623 146 A CB -0.559 18.373 19.000 -0.113 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.443 147 L N -0.884 120.391 121.223 0.086 0.000 2.042 147 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 147 L C 2.628 179.650 176.870 0.254 0.000 1.076 147 L CA 1.865 56.790 54.840 0.141 0.000 0.749 147 L CB -0.373 41.581 42.059 -0.176 0.000 0.893 147 L HN 0.394 nan 8.230 nan 0.000 0.432 148 K N -0.777 119.707 120.400 0.140 0.000 2.029 148 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 148 K C 2.112 178.778 176.600 0.110 0.000 1.042 148 K CA 0.725 57.101 56.287 0.149 0.000 0.949 148 K CB -0.021 32.533 32.500 0.091 0.000 0.740 148 K HN 0.117 nan 8.250 nan 0.000 0.442 149 E N 0.941 121.171 120.200 0.051 0.000 2.072 149 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 149 E C 1.649 178.230 176.600 -0.032 0.000 0.985 149 E CA 1.104 57.516 56.400 0.020 0.000 0.801 149 E CB -0.131 29.581 29.700 0.020 0.000 0.750 149 E HN 0.320 nan 8.360 nan 0.000 0.452 150 N N -0.642 117.975 118.700 -0.138 0.000 2.387 150 N HA 0.029 4.769 4.740 -0.000 0.000 0.176 150 N C 1.368 176.607 175.510 -0.451 0.000 1.022 150 N CA 0.483 53.298 53.050 -0.391 0.000 0.883 150 N CB 0.056 38.105 38.487 -0.729 0.000 1.019 150 N HN 0.140 nan 8.380 nan 0.000 0.435 151 F N -0.014 120.022 119.950 0.143 0.000 2.678 151 F HA 0.329 4.856 4.527 -0.000 0.000 0.305 151 F C 1.476 177.428 175.800 0.254 0.000 1.090 151 F CA -0.138 57.995 58.000 0.222 0.000 1.272 151 F CB 0.550 39.718 39.000 0.280 0.000 1.060 151 F HN -0.020 nan 8.300 nan 0.000 0.576 152 G N 0.135 109.139 108.800 0.339 0.000 2.160 152 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.251 152 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.251 152 G C -0.032 175.077 174.900 0.348 0.000 1.008 152 G CA -0.326 44.946 45.100 0.286 0.000 0.724 152 G HN 0.281 nan 8.290 nan 0.000 0.514 153 Y N 0.283 120.735 120.300 0.255 0.000 2.296 153 Y HA 0.328 4.878 4.550 -0.000 0.000 0.343 153 Y C 1.277 177.204 175.900 0.044 0.000 1.292 153 Y CA -0.335 57.848 58.100 0.138 0.000 1.490 153 Y CB 0.351 38.851 38.460 0.067 0.000 1.359 153 Y HN 0.208 nan 8.280 nan 0.000 0.599 154 N N 1.287 120.032 118.700 0.075 0.000 2.395 154 N HA -0.110 4.630 4.740 -0.000 0.000 0.246 154 N C 0.627 176.175 175.510 0.063 0.000 1.246 154 N CA 0.063 53.130 53.050 0.027 0.000 0.879 154 N CB 0.824 39.294 38.487 -0.029 0.000 1.098 154 N HN 0.619 nan 8.380 nan 0.000 0.444 155 Q N 1.069 120.894 119.800 0.042 0.000 2.443 155 Q HA -0.107 4.233 4.340 -0.000 0.000 0.213 155 Q C 1.672 177.699 176.000 0.044 0.000 0.982 155 Q CA 0.854 56.682 55.803 0.041 0.000 0.894 155 Q CB -0.318 28.433 28.738 0.021 0.000 0.947 155 Q HN 0.723 nan 8.270 nan 0.000 0.480 156 S N -1.103 114.625 115.700 0.048 0.000 2.447 156 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 156 S C 1.116 175.824 174.600 0.179 0.000 1.006 156 S CA -0.018 58.228 58.200 0.077 0.000 0.957 156 S CB -0.305 62.926 63.200 0.052 0.000 0.773 156 S HN 0.044 nan 8.310 nan 0.000 0.507 157 V N 5.254 125.240 119.914 0.121 0.000 2.540 157 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 157 V C 0.420 176.617 176.094 0.172 0.000 1.024 157 V CA 0.281 62.637 62.300 0.094 0.000 1.105 157 V CB -0.756 31.087 31.823 0.033 0.000 0.938 157 V HN 0.783 nan 8.190 nan 0.000 0.482 158 H N 3.189 122.235 119.070 -0.040 0.000 3.037 158 H HA 0.387 4.942 4.556 -0.000 0.000 0.336 158 H C -1.018 174.289 175.328 -0.034 0.000 1.323 158 H CA -1.025 55.007 56.048 -0.027 0.000 1.159 158 H CB 1.543 31.306 29.762 0.002 0.000 1.882 158 H HN 0.551 nan 8.280 nan 0.000 0.535 159 Q N 2.021 121.818 119.800 -0.005 0.000 2.261 159 Q HA 0.536 4.876 4.340 -0.000 0.000 0.252 159 Q C -0.402 175.615 176.000 0.028 0.000 0.915 159 Q CA -0.748 55.025 55.803 -0.050 0.000 0.915 159 Q CB 0.756 29.491 28.738 -0.005 0.000 1.204 159 Q HN 0.597 nan 8.270 nan 0.000 0.421 160 I N 0.946 121.519 120.570 0.004 0.000 2.545 160 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 160 I C -1.158 175.136 176.117 0.295 0.000 1.040 160 I CA -1.182 60.239 61.300 0.202 0.000 1.068 160 I CB 2.042 40.064 38.000 0.036 0.000 1.251 160 I HN 0.423 nan 8.210 nan 0.000 0.424 161 N N 4.039 122.944 118.700 0.341 0.000 2.430 161 N HA 0.267 5.007 4.740 -0.000 0.000 0.292 161 N C 0.627 176.107 175.510 -0.049 0.000 1.051 161 N CA -0.644 52.485 53.050 0.132 0.000 0.917 161 N CB 2.176 40.705 38.487 0.070 0.000 1.164 161 N HN 0.657 nan 8.380 nan 0.000 0.484 162 R N 2.200 122.346 120.500 -0.590 0.000 2.105 162 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 162 R C 1.696 177.703 176.300 -0.488 0.000 1.135 162 R CA 1.877 57.246 56.100 -1.218 0.000 0.967 162 R CB -0.942 28.747 30.300 -1.018 0.000 0.861 162 R HN 0.753 nan 8.270 nan 0.000 0.442 163 G N -0.703 107.956 108.800 -0.234 0.000 2.559 163 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.216 163 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.216 163 G C 0.475 175.350 174.900 -0.042 0.000 1.126 163 G CA 0.780 45.811 45.100 -0.115 0.000 0.778 163 G HN 0.348 nan 8.290 nan 0.000 0.543 164 D N -0.651 119.773 120.400 0.041 0.000 2.349 164 D HA 0.190 4.830 4.640 -0.000 0.000 0.214 164 D C -0.254 175.926 176.300 -0.201 0.000 1.063 164 D CA 0.073 54.044 54.000 -0.049 0.000 0.847 164 D CB 0.346 41.113 40.800 -0.054 0.000 0.933 164 D HN 0.229 nan 8.370 nan 0.000 0.513 165 F N 0.484 120.431 119.950 -0.005 0.000 2.577 165 F HA 0.288 4.814 4.527 -0.000 0.000 0.318 165 F C 0.776 176.595 175.800 0.032 0.000 1.065 165 F CA -1.405 56.644 58.000 0.082 0.000 0.929 165 F CB 1.344 40.519 39.000 0.291 0.000 1.237 165 F HN -0.350 nan 8.300 nan 0.000 0.468 166 S N 0.488 116.339 115.700 0.252 0.000 2.617 166 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 166 S C 1.053 175.785 174.600 0.219 0.000 1.292 166 S CA -0.166 58.130 58.200 0.160 0.000 1.010 166 S CB 1.370 64.645 63.200 0.124 0.000 0.944 166 S HN 0.872 nan 8.310 nan 0.000 0.536 167 K N 0.614 121.105 120.400 0.152 0.000 2.074 167 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 167 K C 2.807 179.548 176.600 0.236 0.000 1.048 167 K CA 2.608 59.006 56.287 0.186 0.000 0.926 167 K CB -2.171 30.404 32.500 0.125 0.000 0.713 167 K HN 0.991 nan 8.250 nan 0.000 0.444 168 Q N -0.217 119.692 119.800 0.183 0.000 2.084 168 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 168 Q C 2.336 178.452 176.000 0.194 0.000 0.978 168 Q CA 2.622 58.524 55.803 0.166 0.000 0.844 168 Q CB -1.759 nan 28.738 nan 0.000 0.898 168 Q HN 0.922 nan 8.270 nan 0.000 0.426 169 D N -0.953 119.594 120.400 0.246 0.000 2.144 169 D HA -0.162 4.477 4.640 -0.000 0.000 0.200 169 D C 1.743 178.230 176.300 0.312 0.000 0.978 169 D CA 1.209 55.391 54.000 0.304 0.000 0.833 169 D CB -0.760 nan 40.800 nan 0.000 0.961 169 D HN 0.748 nan 8.370 nan 0.000 0.470 170 W N 1.157 122.518 121.300 0.101 0.000 2.353 170 W HA -0.177 4.483 4.660 -0.000 0.000 0.319 170 W C 2.132 178.596 176.519 -0.091 0.000 1.207 170 W CA 1.639 58.926 57.345 -0.097 0.000 1.291 170 W CB 0.021 29.465 29.460 -0.027 0.000 1.159 170 W HN 0.345 nan 8.180 nan 0.000 0.478 171 E N 0.259 120.540 120.200 0.135 0.000 2.150 171 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 171 E C 2.276 178.878 176.600 0.004 0.000 0.985 171 E CA 1.072 57.495 56.400 0.038 0.000 0.814 171 E CB -0.415 29.423 29.700 0.229 0.000 0.752 171 E HN 0.248 nan 8.360 nan 0.000 0.466 172 A N 1.264 124.108 122.820 0.041 0.000 1.969 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 172 A C 2.125 179.684 177.584 -0.041 0.000 1.169 172 A CA 0.987 53.043 52.037 0.032 0.000 0.635 172 A CB -0.154 18.889 19.000 0.072 0.000 0.810 172 A HN 0.083 nan 8.150 nan 0.000 0.445 173 Q N -0.073 119.646 119.800 -0.134 0.000 2.016 173 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 173 Q C 2.187 178.021 176.000 -0.276 0.000 0.978 173 Q CA 1.541 57.206 55.803 -0.230 0.000 0.833 173 Q CB -0.426 28.040 28.738 -0.453 0.000 0.895 173 Q HN 0.777 nan 8.270 nan 0.000 0.427 174 I N 1.384 121.720 120.570 -0.391 0.000 2.163 174 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 174 I C 1.694 177.716 176.117 -0.158 0.000 1.085 174 I CA 1.260 62.339 61.300 -0.369 0.000 1.347 174 I CB -0.469 37.181 38.000 -0.583 0.000 1.044 174 I HN 0.116 nan 8.210 nan 0.000 0.408 175 D N 0.987 121.357 120.400 -0.049 0.000 2.144 175 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 175 D C 2.058 178.358 176.300 -0.000 0.000 0.984 175 D CA 1.219 55.245 54.000 0.043 0.000 0.834 175 D CB -0.245 40.605 40.800 0.083 0.000 0.955 175 D HN 0.347 nan 8.370 nan 0.000 0.465 176 K N 0.670 121.053 120.400 -0.029 0.000 2.097 176 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 176 K C 1.855 178.433 176.600 -0.035 0.000 1.050 176 K CA 0.926 57.199 56.287 -0.023 0.000 0.938 176 K CB 0.285 32.773 32.500 -0.021 0.000 0.718 176 K HN -0.090 nan 8.250 nan 0.000 0.442 177 E N 1.042 121.200 120.200 -0.071 0.000 2.031 177 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 177 E C 2.138 178.701 176.600 -0.062 0.000 0.994 177 E CA 1.179 57.532 56.400 -0.078 0.000 0.800 177 E CB -0.321 29.301 29.700 -0.131 0.000 0.752 177 E HN 0.364 nan 8.360 nan 0.000 0.447 178 L N 1.436 122.623 121.223 -0.061 0.000 2.083 178 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 178 L C 2.650 179.508 176.870 -0.021 0.000 1.083 178 L CA 1.470 56.282 54.840 -0.046 0.000 0.752 178 L CB -0.709 41.348 42.059 -0.002 0.000 0.899 178 L HN 0.137 nan 8.230 nan 0.000 0.433 179 S N -0.746 114.951 115.700 -0.006 0.000 2.474 179 S HA -0.195 4.274 4.470 -0.000 0.000 0.235 179 S C 1.618 176.219 174.600 0.003 0.000 0.997 179 S CA 0.795 58.997 58.200 0.004 0.000 0.949 179 S CB -0.196 63.009 63.200 0.009 0.000 0.766 179 S HN 0.544 nan 8.310 nan 0.000 0.517 180 Q N 0.638 120.436 119.800 -0.003 0.000 2.204 180 Q HA 0.273 4.613 4.340 -0.000 0.000 0.209 180 Q C -0.598 175.416 176.000 0.023 0.000 0.861 180 Q CA -0.390 55.419 55.803 0.009 0.000 0.971 180 Q CB 0.144 28.886 28.738 0.006 0.000 1.095 180 Q HN 0.458 nan 8.270 nan 0.000 0.486 181 N N 2.041 120.744 118.700 0.006 0.000 2.738 181 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 181 N C -1.148 174.352 175.510 -0.018 0.000 1.047 181 N CA 0.983 54.039 53.050 0.009 0.000 0.707 181 N CB -0.995 37.556 38.487 0.106 0.000 0.937 181 N HN 0.476 nan 8.380 nan 0.000 0.545 182 Q N -0.362 119.392 119.800 -0.078 0.000 2.558 182 Q HA 0.341 4.681 4.340 -0.000 0.000 0.252 182 Q C -2.551 173.352 176.000 -0.162 0.000 1.015 182 Q CA -1.462 54.309 55.803 -0.053 0.000 0.720 182 Q CB 1.834 30.584 28.738 0.019 0.000 1.215 182 Q HN 0.055 nan 8.270 nan 0.000 0.500 183 P HA -0.077 nan 4.420 nan 0.000 0.267 183 P C -0.775 176.428 177.300 -0.162 0.000 1.201 183 P CA 0.063 62.990 63.100 -0.288 0.000 0.775 183 P CB 0.685 32.142 31.700 -0.404 0.000 0.854 184 V N 3.371 123.193 119.914 -0.153 0.000 2.459 184 V HA 0.228 4.347 4.120 -0.000 0.000 0.295 184 V C -0.423 175.618 176.094 -0.089 0.000 1.029 184 V CA -0.639 61.584 62.300 -0.128 0.000 0.874 184 V CB 1.075 32.794 31.823 -0.173 0.000 0.985 184 V HN 0.405 nan 8.190 nan 0.000 0.438 185 Y N 5.339 125.527 120.300 -0.187 0.000 2.335 185 Y HA 0.514 5.064 4.550 -0.000 0.000 0.331 185 Y C -0.975 174.798 175.900 -0.211 0.000 1.094 185 Y CA -0.069 57.914 58.100 -0.194 0.000 1.253 185 Y CB 0.606 38.944 38.460 -0.203 0.000 1.203 185 Y HN 0.633 nan 8.280 nan 0.000 0.508 186 Y N 5.325 125.016 120.300 -1.015 0.000 2.553 186 Y HA 0.428 4.978 4.550 -0.000 0.000 0.347 186 Y C -1.241 173.898 175.900 -1.269 0.000 1.019 186 Y CA -0.694 56.838 58.100 -0.947 0.000 1.032 186 Y CB 1.735 39.644 38.460 -0.918 0.000 1.284 186 Y HN 0.711 nan 8.280 nan 0.000 0.466 187 Q N 2.508 121.872 119.800 -0.727 0.000 2.522 187 Q HA 0.744 5.084 4.340 -0.000 0.000 0.285 187 Q C -1.728 174.199 176.000 -0.123 0.000 0.982 187 Q CA -1.219 54.328 55.803 -0.426 0.000 0.805 187 Q CB 2.141 30.706 28.738 -0.289 0.000 1.457 187 Q HN 0.843 nan 8.270 nan 0.000 0.394 188 G N 0.291 109.135 108.800 0.074 0.000 2.537 188 G HA2 0.641 4.601 3.960 -0.000 0.000 0.323 188 G HA3 0.641 4.601 3.960 -0.000 0.000 0.323 188 G C -1.184 173.789 174.900 0.122 0.000 1.207 188 G CA -0.825 44.362 45.100 0.145 0.000 0.976 188 G HN 0.409 nan 8.290 nan 0.000 0.487 189 V N -0.025 119.954 119.914 0.107 0.000 2.513 189 V HA 0.811 4.931 4.120 -0.000 0.000 0.299 189 V C 0.768 176.950 176.094 0.148 0.000 1.035 189 V CA -0.062 62.287 62.300 0.081 0.000 0.889 189 V CB 1.307 33.147 31.823 0.028 0.000 0.988 189 V HN 1.062 nan 8.190 nan 0.000 0.440 190 G N 2.452 111.342 108.800 0.151 0.000 2.788 190 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 190 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 190 G C 0.371 175.332 174.900 0.101 0.000 1.305 190 G CA -0.618 44.610 45.100 0.213 0.000 1.005 190 G HN 0.715 nan 8.290 nan 0.000 0.496 191 K N -0.972 119.493 120.400 0.110 0.000 2.362 191 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 191 K C 1.648 178.280 176.600 0.053 0.000 1.046 191 K CA 1.486 57.814 56.287 0.068 0.000 0.952 191 K CB -0.175 32.366 32.500 0.068 0.000 0.753 191 K HN 0.376 nan 8.250 nan 0.000 0.466 192 V N -2.852 117.099 119.914 0.061 0.000 3.542 192 V HA 0.437 4.557 4.120 -0.000 0.000 0.296 192 V C 0.611 176.665 176.094 -0.068 0.000 1.364 192 V CA 0.088 62.402 62.300 0.024 0.000 1.118 192 V CB -0.497 31.371 31.823 0.075 0.000 0.972 192 V HN 0.485 nan 8.190 nan 0.000 0.430 193 G N -0.341 108.392 108.800 -0.111 0.000 2.318 193 G HA2 0.274 4.234 3.960 -0.000 0.000 0.367 193 G HA3 0.274 4.234 3.960 -0.000 0.000 0.367 193 G C 0.067 174.807 174.900 -0.266 0.000 1.260 193 G CA -0.295 44.713 45.100 -0.153 0.000 1.055 193 G HN 1.299 nan 8.290 nan 0.000 0.484 194 G N -0.555 108.123 108.800 -0.203 0.000 2.406 194 G HA2 0.510 4.470 3.960 -0.000 0.000 0.251 194 G HA3 0.510 4.470 3.960 -0.000 0.000 0.251 194 G C -0.415 174.327 174.900 -0.262 0.000 1.271 194 G CA -0.169 44.833 45.100 -0.164 0.000 0.859 194 G HN 0.695 nan 8.290 nan 0.000 0.540 195 H N 1.426 120.532 119.070 0.061 0.000 2.683 195 H HA 0.485 5.041 4.556 -0.000 0.000 0.270 195 H C 0.444 175.830 175.328 0.096 0.000 1.201 195 H CA -0.273 55.846 56.048 0.119 0.000 1.277 195 H CB 1.021 30.878 29.762 0.159 0.000 1.400 195 H HN 0.652 nan 8.280 nan 0.000 0.504 196 A N 3.509 126.389 122.820 0.099 0.000 2.264 196 A HA 0.773 5.093 4.320 -0.000 0.000 0.304 196 A C -0.598 177.014 177.584 0.046 0.000 1.100 196 A CA -0.364 51.566 52.037 -0.177 0.000 0.839 196 A CB 0.665 19.465 19.000 -0.333 0.000 1.121 196 A HN 0.578 nan 8.150 nan 0.000 0.496 197 F N -2.355 117.461 119.950 -0.225 0.000 2.817 197 F HA 0.627 5.154 4.527 -0.000 0.000 0.317 197 F C -1.353 174.259 175.800 -0.314 0.000 1.168 197 F CA -1.298 56.570 58.000 -0.219 0.000 0.911 197 F CB 0.820 39.647 39.000 -0.288 0.000 1.337 197 F HN 0.344 nan 8.300 nan 0.000 0.464 198 V N 2.425 122.347 119.914 0.013 0.000 2.459 198 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 198 V C -0.206 175.853 176.094 -0.058 0.000 1.029 198 V CA -0.653 61.598 62.300 -0.081 0.000 0.874 198 V CB 1.581 33.341 31.823 -0.104 0.000 0.985 198 V HN 0.649 nan 8.190 nan 0.000 0.438 199 I N 5.075 125.591 120.570 -0.090 0.000 2.321 199 I HA 0.373 4.542 4.170 -0.000 0.000 0.291 199 I C 0.045 176.095 176.117 -0.112 0.000 0.998 199 I CA -0.053 61.189 61.300 -0.097 0.000 1.227 199 I CB 1.469 39.368 38.000 -0.169 0.000 1.368 199 I HN 0.835 nan 8.210 nan 0.000 0.466 200 D N 3.885 124.231 120.400 -0.089 0.000 2.556 200 D HA 0.262 4.902 4.640 -0.000 0.000 0.237 200 D C 0.066 176.298 176.300 -0.113 0.000 1.296 200 D CA -0.140 53.766 54.000 -0.157 0.000 0.807 200 D CB 0.860 41.514 40.800 -0.243 0.000 1.084 200 D HN 0.534 nan 8.370 nan 0.000 0.510 201 G N -0.748 108.064 108.800 0.020 0.000 2.608 201 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 201 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 201 G C -1.911 173.142 174.900 0.255 0.000 1.425 201 G CA -0.389 44.768 45.100 0.096 0.000 0.787 201 G HN 0.490 nan 8.290 nan 0.000 0.484 202 A N -0.293 122.682 122.820 0.257 0.000 2.517 202 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 202 A C 0.066 177.754 177.584 0.174 0.000 1.050 202 A CA 0.236 52.376 52.037 0.172 0.000 0.694 202 A CB 1.722 20.736 19.000 0.023 0.000 1.277 202 A HN 0.851 nan 8.150 nan 0.000 0.400 203 D N 0.665 121.108 120.400 0.072 0.000 2.346 203 D HA 0.300 4.940 4.640 -0.000 0.000 0.206 203 D C 1.213 177.437 176.300 -0.125 0.000 1.001 203 D CA 1.348 55.253 54.000 -0.157 0.000 0.871 203 D CB 0.266 40.743 40.800 -0.538 0.000 0.943 203 D HN 1.803 nan 8.370 nan 0.000 0.518 204 G N 0.605 109.351 108.800 -0.089 0.000 2.232 204 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.226 204 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.226 204 G C 1.026 175.898 174.900 -0.046 0.000 0.996 204 G CA -0.017 45.044 45.100 -0.066 0.000 0.626 204 G HN 0.386 nan 8.290 nan 0.000 0.509 205 R N 0.379 120.866 120.500 -0.022 0.000 2.586 205 R HA 0.355 4.695 4.340 -0.000 0.000 0.306 205 R C 1.035 177.441 176.300 0.177 0.000 1.079 205 R CA 0.204 56.347 56.100 0.072 0.000 1.083 205 R CB -0.121 30.208 30.300 0.048 0.000 1.306 205 R HN 0.329 nan 8.270 nan 0.000 0.567 206 N N -1.141 117.560 118.700 0.002 0.000 2.925 206 N HA -0.187 4.553 4.740 -0.000 0.000 0.244 206 N C -1.157 174.200 175.510 -0.254 0.000 1.000 206 N CA 0.995 53.966 53.050 -0.132 0.000 0.895 206 N CB -1.260 37.192 38.487 -0.058 0.000 1.119 206 N HN 0.112 nan 8.380 nan 0.000 0.569 207 F N 0.296 120.086 119.950 -0.268 0.000 2.404 207 F HA 0.515 5.042 4.527 -0.000 0.000 0.339 207 F C 0.427 176.119 175.800 -0.180 0.000 1.105 207 F CA -0.495 57.439 58.000 -0.109 0.000 1.087 207 F CB 0.701 39.693 39.000 -0.014 0.000 1.143 207 F HN -0.123 nan 8.300 nan 0.000 0.491 208 Y N 1.614 122.103 120.300 0.315 0.000 2.377 208 Y HA 0.269 4.819 4.550 -0.000 0.000 0.339 208 Y C 0.292 176.262 175.900 0.117 0.000 1.011 208 Y CA -0.844 57.379 58.100 0.206 0.000 1.093 208 Y CB 0.974 39.455 38.460 0.035 0.000 1.201 208 Y HN 0.464 nan 8.280 nan 0.000 0.455 209 H N 2.854 121.932 119.070 0.013 0.000 2.764 209 H HA 0.408 4.964 4.556 -0.000 0.000 0.341 209 H C -1.223 173.959 175.328 -0.242 0.000 1.072 209 H CA 0.222 56.027 56.048 -0.405 0.000 1.444 209 H CB 0.814 30.227 29.762 -0.583 0.000 1.458 209 H HN 0.472 nan 8.280 nan 0.000 0.572 210 V N 6.055 125.754 119.914 -0.358 0.000 2.656 210 V HA 0.133 4.253 4.120 -0.000 0.000 0.307 210 V C 0.148 175.959 176.094 -0.472 0.000 1.051 210 V CA -1.076 60.926 62.300 -0.497 0.000 0.893 210 V CB 1.901 33.013 31.823 -1.186 0.000 0.999 210 V HN 0.756 nan 8.190 nan 0.000 0.426 211 N N 2.730 121.222 118.700 -0.347 0.000 2.479 211 N HA 0.251 4.991 4.740 -0.000 0.000 0.261 211 N C -0.108 175.293 175.510 -0.183 0.000 0.979 211 N CA -0.507 52.455 53.050 -0.147 0.000 0.930 211 N CB 1.289 39.750 38.487 -0.044 0.000 1.172 211 N HN 0.717 nan 8.380 nan 0.000 0.499 212 W N 2.418 123.748 121.300 0.051 0.000 3.047 212 W HA 0.252 4.912 4.660 -0.000 0.000 0.250 212 W C 1.621 178.199 176.519 0.097 0.000 1.314 212 W CA 0.121 57.529 57.345 0.105 0.000 1.540 212 W CB 0.296 29.848 29.460 0.153 0.000 1.127 212 W HN 0.788 nan 8.180 nan 0.000 0.679 213 G N -0.723 108.186 108.800 0.183 0.000 2.176 213 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.252 213 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.252 213 G C -0.165 174.592 174.900 -0.238 0.000 1.024 213 G CA -0.003 45.063 45.100 -0.057 0.000 0.755 213 G HN 0.461 nan 8.290 nan 0.000 0.507 214 W N -0.274 121.111 121.300 0.141 0.000 2.570 214 W HA 0.484 5.144 4.660 -0.000 0.000 0.410 214 W C 1.499 178.080 176.519 0.103 0.000 0.889 214 W CA -0.086 57.320 57.345 0.101 0.000 2.386 214 W CB 0.657 30.172 29.460 0.093 0.000 1.228 214 W HN 1.074 nan 8.180 nan 0.000 0.692 215 G N 0.034 108.978 108.800 0.240 0.000 2.205 215 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.261 215 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.261 215 G C 1.023 176.054 174.900 0.219 0.000 0.980 215 G CA 0.488 45.730 45.100 0.236 0.000 0.632 215 G HN 1.053 nan 8.290 nan 0.000 0.533 216 G N -2.032 106.915 108.800 0.246 0.000 3.134 216 G HA2 0.187 4.147 3.960 -0.000 0.000 0.195 216 G HA3 0.187 4.147 3.960 -0.000 0.000 0.195 216 G C 0.870 175.892 174.900 0.203 0.000 1.054 216 G CA 0.979 46.192 45.100 0.189 0.000 0.828 216 G HN 1.912 nan 8.290 nan 0.000 0.462 217 V N 1.895 121.926 119.914 0.194 0.000 2.814 217 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 217 V C 1.504 177.714 176.094 0.194 0.000 1.089 217 V CA 2.368 64.756 62.300 0.147 0.000 1.212 217 V CB 0.927 32.801 31.823 0.086 0.000 0.912 217 V HN 1.623 nan 8.190 nan 0.000 0.497 218 S N 2.140 117.933 115.700 0.154 0.000 2.981 218 S HA -0.182 4.288 4.470 -0.000 0.000 0.274 218 S C 0.152 175.077 174.600 0.542 0.000 1.297 218 S CA 1.291 59.616 58.200 0.208 0.000 1.266 218 S CB -1.519 61.609 63.200 -0.120 0.000 1.542 218 S HN 1.021 nan 8.310 nan 0.000 0.674 219 D N 1.036 121.707 120.400 0.451 0.000 2.399 219 D HA 0.586 5.226 4.640 -0.000 0.000 0.241 219 D C 0.901 177.300 176.300 0.165 0.000 1.133 219 D CA 1.554 55.748 54.000 0.322 0.000 0.890 219 D CB 0.802 41.740 40.800 0.230 0.000 1.201 219 D HN 0.600 nan 8.370 nan 0.000 0.432 220 G N -0.355 108.367 108.800 -0.130 0.000 2.367 220 G HA2 0.229 4.188 3.960 -0.000 0.000 0.272 220 G HA3 0.229 4.188 3.960 -0.000 0.000 0.272 220 G C -1.644 172.867 174.900 -0.647 0.000 1.271 220 G CA -0.978 43.875 45.100 -0.412 0.000 0.893 220 G HN 0.238 nan 8.290 nan 0.000 0.485 221 F N 0.419 120.143 119.950 -0.378 0.000 2.408 221 F HA 0.814 5.341 4.527 -0.000 0.000 0.344 221 F C -0.206 175.413 175.800 -0.302 0.000 1.112 221 F CA -0.275 57.628 58.000 -0.162 0.000 1.096 221 F CB 1.515 40.466 39.000 -0.082 0.000 1.129 221 F HN 0.251 nan 8.300 nan 0.000 0.486 222 F N 0.922 121.032 119.950 0.265 0.000 2.599 222 F HA 0.577 5.104 4.527 -0.000 0.000 0.311 222 F C -0.039 175.775 175.800 0.022 0.000 1.076 222 F CA -1.335 56.763 58.000 0.163 0.000 0.937 222 F CB 1.657 40.682 39.000 0.041 0.000 1.282 222 F HN 0.218 nan 8.300 nan 0.000 0.460 223 R N 1.699 122.211 120.500 0.019 0.000 2.441 223 R HA 0.376 4.716 4.340 -0.000 0.000 0.284 223 R C 0.924 177.273 176.300 0.082 0.000 1.070 223 R CA -0.513 55.510 56.100 -0.128 0.000 1.047 223 R CB 0.792 30.930 30.300 -0.270 0.000 1.016 223 R HN 0.723 nan 8.270 nan 0.000 0.477 224 L N 1.070 122.376 121.223 0.138 0.000 2.191 224 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 224 L C 0.987 177.938 176.870 0.135 0.000 1.103 224 L CA 1.690 56.614 54.840 0.140 0.000 0.769 224 L CB -0.558 41.630 42.059 0.216 0.000 0.908 224 L HN 0.853 nan 8.230 nan 0.000 0.438 225 D N -1.829 118.626 120.400 0.092 0.000 2.622 225 D HA 0.666 5.306 4.640 -0.000 0.000 0.255 225 D C -0.489 175.830 176.300 0.033 0.000 1.246 225 D CA 0.002 54.045 54.000 0.072 0.000 0.795 225 D CB 1.417 42.258 40.800 0.068 0.000 1.369 225 D HN 0.001 nan 8.370 nan 0.000 0.425 226 A N -0.453 122.387 122.820 0.035 0.000 3.106 226 A HA 0.702 5.022 4.320 -0.000 0.000 0.306 226 A C 0.667 178.262 177.584 0.019 0.000 1.192 226 A CA 0.771 52.820 52.037 0.020 0.000 0.994 226 A CB -1.108 17.910 19.000 0.031 0.000 1.107 226 A HN 2.054 nan 8.150 nan 0.000 0.585 245 Q N 1.915 121.672 119.800 -0.071 0.000 2.361 245 Q HA 0.515 4.855 4.340 -0.000 0.000 0.276 245 Q C 0.478 176.358 176.000 -0.199 0.000 1.022 245 Q CA 0.819 56.553 55.803 -0.113 0.000 0.898 245 Q CB 1.492 30.205 28.738 -0.041 0.000 1.246 245 Q HN 1.036 nan 8.270 nan 0.000 0.410 246 S N -0.371 115.172 115.700 -0.261 0.000 2.671 246 S HA 0.912 5.382 4.470 -0.000 0.000 0.277 246 S C -1.393 172.992 174.600 -0.357 0.000 1.165 246 S CA -0.661 57.444 58.200 -0.159 0.000 0.822 246 S CB 1.947 65.109 63.200 -0.064 0.000 1.150 246 S HN 0.790 nan 8.310 nan 0.000 0.479 247 A N 0.086 122.795 122.820 -0.185 0.000 2.594 247 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 247 A C -1.589 175.917 177.584 -0.130 0.000 1.105 247 A CA -0.790 51.092 52.037 -0.259 0.000 0.694 247 A CB 1.526 20.247 19.000 -0.465 0.000 1.291 247 A HN 1.260 nan 8.150 nan 0.000 0.410 248 V N 1.473 121.355 119.914 -0.055 0.000 2.444 248 V HA 0.617 4.737 4.120 -0.000 0.000 0.294 248 V C 0.070 176.040 176.094 -0.207 0.000 1.022 248 V CA -0.273 61.933 62.300 -0.158 0.000 0.850 248 V CB 1.066 32.768 31.823 -0.201 0.000 0.992 248 V HN 1.258 nan 8.190 nan 0.000 0.426 249 V N 1.457 121.172 119.914 -0.331 0.000 3.181 249 V HA 1.036 5.156 4.120 -0.000 0.000 0.314 249 V C 0.916 176.881 176.094 -0.214 0.000 1.173 249 V CA -0.199 61.925 62.300 -0.295 0.000 1.052 249 V CB 1.261 32.858 31.823 -0.376 0.000 1.123 249 V HN 1.510 nan 8.190 nan 0.000 0.454 250 G N 0.479 109.212 108.800 -0.111 0.000 2.160 250 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 250 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 250 G C -0.119 174.770 174.900 -0.020 0.000 1.008 250 G CA 0.379 45.471 45.100 -0.013 0.000 0.724 250 G HN 1.014 nan 8.290 nan 0.000 0.514 251 I N 1.022 121.559 120.570 -0.056 0.000 2.347 251 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 251 I C 0.680 176.734 176.117 -0.106 0.000 1.090 251 I CA 0.359 61.621 61.300 -0.064 0.000 1.314 251 I CB 0.373 38.307 38.000 -0.111 0.000 1.423 251 I HN 0.442 nan 8.210 nan 0.000 0.503 252 K N 6.020 126.378 120.400 -0.069 0.000 2.597 252 K HA 0.617 4.937 4.320 -0.000 0.000 0.282 252 K C -3.262 173.136 176.600 -0.337 0.000 0.975 252 K CA -1.670 54.440 56.287 -0.295 0.000 0.867 252 K CB 1.476 33.880 32.500 -0.160 0.000 1.465 252 K HN -0.035 nan 8.250 nan 0.000 0.417 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 62.486 63.100 -1.023 0.000 0.800 253 P CB 0.000 30.867 31.700 -1.388 0.000 0.726