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 1qh9_1_A DATA FIRST_RESID 3 DATA SEQUENCE YIKGIAFDLY GTLFDVHSVV GRCDEAFPGR GREISALWRQ KQLEYTWLRS DATA SEQUENCE LMNRYVNFQQ ATEDALRFTC RHLGLDLDAR TRSTLCDAYL RLAPFSEVPD DATA SEQUENCE SLRELKRRGL KLAILSNGSP QSIDAVVSHA GLRDGFDHLL SVDPVQVYKP DATA SEQUENCE DNRVYELAEQ ALGLDRSAIL FVSSNAWDAT GARYFGFPTC WINRTGNVFE DATA SEQUENCE EMGQTPDWEV TSLRAVVELF E 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.974 175.900 0.123 0.000 1.272 3 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 3 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 4 I N 3.264 123.928 120.570 0.157 0.000 2.474 4 I HA 0.488 4.655 4.170 -0.005 0.000 0.287 4 I C 0.721 176.900 176.117 0.104 0.000 1.048 4 I CA -0.153 61.245 61.300 0.164 0.000 1.383 4 I CB 1.857 40.001 38.000 0.240 0.000 1.412 4 I HN 0.360 nan 8.210 nan 0.000 0.531 5 K N 3.711 124.152 120.400 0.069 0.000 2.481 5 K HA 0.426 4.743 4.320 -0.005 0.000 0.210 5 K C 0.350 176.952 176.600 0.003 0.000 1.161 5 K CA 0.003 56.303 56.287 0.022 0.000 1.023 5 K CB 1.432 33.956 32.500 0.040 0.000 0.971 5 K HN 0.770 nan 8.250 nan 0.000 0.577 6 G N 0.659 109.472 108.800 0.022 0.000 2.695 6 G HA2 0.720 4.677 3.960 -0.005 0.000 0.290 6 G HA3 0.720 4.677 3.960 -0.005 0.000 0.290 6 G C -1.410 173.468 174.900 -0.035 0.000 1.410 6 G CA -0.595 44.509 45.100 0.007 0.000 0.844 6 G HN -0.019 nan 8.290 nan 0.000 0.478 7 I N 0.300 120.806 120.570 -0.106 0.000 2.571 7 I HA 0.540 4.707 4.170 -0.005 0.000 0.289 7 I C -0.115 175.778 176.117 -0.372 0.000 1.115 7 I CA -0.981 60.142 61.300 -0.295 0.000 1.045 7 I CB 2.411 40.119 38.000 -0.486 0.000 1.238 7 I HN 0.641 nan 8.210 nan 0.000 0.424 8 A N 6.509 129.079 122.820 -0.417 0.000 2.256 8 A HA 0.786 5.104 4.320 -0.005 0.000 0.317 8 A C -1.032 176.237 177.584 -0.526 0.000 1.318 8 A CA -0.203 51.641 52.037 -0.322 0.000 0.894 8 A CB 0.091 18.982 19.000 -0.182 0.000 1.165 8 A HN 0.486 nan 8.150 nan 0.000 0.525 9 F N 0.878 120.718 119.950 -0.184 0.000 2.399 9 F HA 0.432 4.953 4.527 -0.009 0.000 0.328 9 F C 0.586 176.249 175.800 -0.229 0.000 1.084 9 F CA -0.212 57.653 58.000 -0.225 0.000 1.053 9 F CB 1.241 40.212 39.000 -0.047 0.000 1.209 9 F HN 0.519 nan 8.300 nan 0.000 0.502 10 D N 0.507 120.912 120.400 0.008 0.000 2.388 10 D HA 0.321 4.958 4.640 -0.005 0.000 0.254 10 D C 0.483 176.790 176.300 0.012 0.000 1.111 10 D CA -0.245 53.752 54.000 -0.005 0.000 0.993 10 D CB 1.401 42.198 40.800 -0.005 0.000 1.118 10 D HN 0.336 nan 8.370 nan 0.000 0.502 11 L N 0.503 121.680 121.223 -0.078 0.000 2.416 11 L HA 0.248 4.585 4.340 -0.005 0.000 0.188 11 L C -0.239 176.602 176.870 -0.048 0.000 1.145 11 L CA 0.720 55.452 54.840 -0.180 0.000 0.826 11 L CB -0.352 41.345 42.059 -0.603 0.000 1.064 11 L HN 0.349 nan 8.230 nan 0.000 0.490 12 Y N 1.148 121.543 120.300 0.159 0.000 2.587 12 Y HA 0.452 5.000 4.550 -0.002 0.000 0.344 12 Y C 1.393 177.436 175.900 0.237 0.000 1.061 12 Y CA 0.122 58.349 58.100 0.212 0.000 1.370 12 Y CB -0.133 38.437 38.460 0.183 0.000 1.163 12 Y HN 0.423 nan 8.280 nan 0.000 0.527 13 G N 1.741 110.806 108.800 0.443 0.000 2.232 13 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.226 13 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.226 13 G C 0.984 176.096 174.900 0.354 0.000 0.996 13 G CA 0.529 45.883 45.100 0.423 0.000 0.626 13 G HN 0.570 nan 8.290 nan 0.000 0.509 14 T N 0.148 114.872 114.554 0.283 0.000 3.045 14 T HA 0.368 4.715 4.350 -0.005 0.000 0.239 14 T C 2.266 177.045 174.700 0.132 0.000 1.008 14 T CA 1.255 63.427 62.100 0.120 0.000 1.143 14 T CB 0.084 69.006 68.868 0.089 0.000 0.894 14 T HN 0.227 nan 8.240 nan 0.000 0.451 15 L N -1.278 120.078 121.223 0.222 0.000 2.577 15 L HA 0.438 4.775 4.340 -0.005 0.000 0.225 15 L C -0.431 176.387 176.870 -0.086 0.000 1.053 15 L CA 0.195 55.068 54.840 0.056 0.000 0.866 15 L CB 0.434 42.456 42.059 -0.062 0.000 1.132 15 L HN 0.130 nan 8.230 nan 0.000 0.486 16 F N -0.198 119.853 119.950 0.167 0.000 2.495 16 F HA 0.324 4.846 4.527 -0.008 0.000 0.327 16 F C 0.027 175.729 175.800 -0.165 0.000 1.103 16 F CA -1.281 56.688 58.000 -0.051 0.000 0.949 16 F CB 1.100 40.100 39.000 0.001 0.000 1.142 16 F HN -0.252 nan 8.300 nan 0.000 0.457 17 D N 1.985 122.107 120.400 -0.462 0.000 2.339 17 D HA 0.185 4.822 4.640 -0.005 0.000 0.256 17 D C 0.910 177.171 176.300 -0.066 0.000 1.214 17 D CA 0.164 53.895 54.000 -0.447 0.000 0.877 17 D CB 1.554 41.919 40.800 -0.724 0.000 1.111 17 D HN 0.307 nan 8.370 nan 0.000 0.478 18 V N 3.467 123.422 119.914 0.068 0.000 2.626 18 V HA -0.203 3.914 4.120 -0.005 0.000 0.252 18 V C 2.523 178.586 176.094 -0.051 0.000 1.067 18 V CA 2.480 64.804 62.300 0.040 0.000 1.081 18 V CB -1.506 30.400 31.823 0.139 0.000 0.686 18 V HN 0.858 nan 8.190 nan 0.000 0.468 19 H N -1.224 117.841 119.070 -0.007 0.000 2.560 19 H HA -0.073 4.480 4.556 -0.005 0.000 0.283 19 H C 2.354 177.657 175.328 -0.043 0.000 1.028 19 H CA 1.540 57.585 56.048 -0.006 0.000 1.221 19 H CB -0.582 29.195 29.762 0.026 0.000 1.363 19 H HN 0.529 nan 8.280 nan 0.000 0.594 20 S N -0.319 115.329 115.700 -0.085 0.000 2.481 20 S HA -0.059 4.408 4.470 -0.005 0.000 0.231 20 S C 2.301 176.842 174.600 -0.098 0.000 0.996 20 S CA 1.036 59.185 58.200 -0.084 0.000 0.942 20 S CB 0.080 63.229 63.200 -0.084 0.000 0.768 20 S HN 0.588 nan 8.310 nan 0.000 0.520 21 V N 1.162 120.983 119.914 -0.154 0.000 2.591 21 V HA -0.067 4.050 4.120 -0.005 0.000 0.249 21 V C 2.235 178.331 176.094 0.003 0.000 1.053 21 V CA 0.865 63.081 62.300 -0.140 0.000 1.068 21 V CB -0.676 30.954 31.823 -0.321 0.000 0.689 21 V HN 0.326 nan 8.190 nan 0.000 0.462 22 V N 1.484 121.408 119.914 0.016 0.000 2.317 22 V HA -0.298 3.820 4.120 -0.005 0.000 0.251 22 V C 2.655 178.774 176.094 0.043 0.000 1.065 22 V CA 2.460 64.791 62.300 0.052 0.000 1.049 22 V CB -1.548 30.301 31.823 0.043 0.000 0.651 22 V HN 0.608 nan 8.190 nan 0.000 0.450 23 G N 0.240 109.052 108.800 0.019 0.000 2.459 23 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.217 23 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.217 23 G C 1.592 176.499 174.900 0.012 0.000 1.183 23 G CA 0.644 45.752 45.100 0.013 0.000 0.776 23 G HN 0.405 nan 8.290 nan 0.000 0.552 24 R N -0.137 120.370 120.500 0.012 0.000 2.189 24 R HA 0.067 4.405 4.340 -0.005 0.000 0.218 24 R C 2.413 178.725 176.300 0.020 0.000 1.074 24 R CA 0.510 56.615 56.100 0.008 0.000 0.991 24 R CB -1.475 28.832 30.300 0.012 0.000 0.883 24 R HN 0.414 nan 8.270 nan 0.000 0.457 25 C N 0.720 120.059 119.300 0.066 0.000 2.475 25 C HA -0.006 4.451 4.460 -0.005 0.000 0.279 25 C C 2.339 177.393 174.990 0.107 0.000 1.322 25 C CA 0.267 59.355 59.018 0.116 0.000 1.734 25 C CB -0.548 27.290 27.740 0.162 0.000 2.005 25 C HN 0.502 nan 8.230 nan 0.000 0.495 26 D N 0.825 121.266 120.400 0.068 0.000 2.183 26 D HA -0.114 4.523 4.640 -0.005 0.000 0.203 26 D C 1.836 178.137 176.300 0.003 0.000 0.969 26 D CA 0.976 55.009 54.000 0.055 0.000 0.842 26 D CB -0.160 40.666 40.800 0.043 0.000 0.957 26 D HN 0.741 nan 8.370 nan 0.000 0.484 27 E N -0.373 119.809 120.200 -0.031 0.000 2.512 27 E HA 0.110 4.457 4.350 -0.005 0.000 0.195 27 E C 1.109 177.622 176.600 -0.146 0.000 1.083 27 E CA 0.229 56.590 56.400 -0.066 0.000 0.873 27 E CB 0.402 30.072 29.700 -0.050 0.000 0.897 27 E HN 0.135 nan 8.360 nan 0.000 0.514 28 A N 0.543 123.219 122.820 -0.240 0.000 2.141 28 A HA 0.318 4.635 4.320 -0.005 0.000 0.201 28 A C 0.131 177.206 177.584 -0.849 0.000 1.344 28 A CA -0.179 51.517 52.037 -0.568 0.000 0.971 28 A CB 0.451 19.026 19.000 -0.710 0.000 1.035 28 A HN 0.200 nan 8.150 nan 0.000 0.480 29 F N 0.285 120.214 119.950 -0.034 0.000 2.872 29 F HA 0.371 4.894 4.527 -0.005 0.000 0.365 29 F C -2.939 172.846 175.800 -0.025 0.000 1.296 29 F CA -2.931 55.047 58.000 -0.036 0.000 1.199 29 F CB 0.713 39.683 39.000 -0.050 0.000 1.687 29 F HN -0.114 nan 8.300 nan 0.000 0.604 30 P HA 0.092 nan 4.420 nan 0.000 0.261 30 P C 1.072 178.408 177.300 0.059 0.000 1.165 30 P CA 1.784 64.913 63.100 0.049 0.000 0.759 30 P CB 0.683 32.395 31.700 0.020 0.000 0.772 31 G N 3.633 112.461 108.800 0.048 0.000 2.396 31 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.242 31 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.242 31 G C 1.299 176.226 174.900 0.046 0.000 1.069 31 G CA -0.160 44.964 45.100 0.040 0.000 0.633 31 G HN 0.497 nan 8.290 nan 0.000 0.517 32 R N 1.403 121.942 120.500 0.065 0.000 2.297 32 R HA 0.175 4.512 4.340 -0.005 0.000 0.197 32 R C 2.600 178.943 176.300 0.073 0.000 0.943 32 R CA 1.119 57.252 56.100 0.054 0.000 1.038 32 R CB -0.661 29.663 30.300 0.040 0.000 0.957 32 R HN 0.503 nan 8.270 nan 0.000 0.484 33 G N 0.883 109.740 108.800 0.096 0.000 2.485 33 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.221 33 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.221 33 G C 1.627 176.580 174.900 0.089 0.000 1.115 33 G CA 0.445 45.607 45.100 0.103 0.000 0.751 33 G HN 0.268 nan 8.290 nan 0.000 0.567 34 R N -0.209 120.334 120.500 0.071 0.000 2.210 34 R HA 0.162 4.499 4.340 -0.005 0.000 0.203 34 R C 2.407 178.751 176.300 0.073 0.000 1.010 34 R CA 0.701 56.844 56.100 0.071 0.000 1.008 34 R CB 0.056 30.391 30.300 0.058 0.000 0.923 34 R HN 0.438 nan 8.270 nan 0.000 0.469 35 E N 0.169 120.405 120.200 0.059 0.000 2.170 35 E HA -0.057 4.290 4.350 -0.005 0.000 0.191 35 E C 1.650 178.281 176.600 0.052 0.000 0.981 35 E CA 0.735 57.165 56.400 0.051 0.000 0.830 35 E CB 0.154 29.870 29.700 0.027 0.000 0.775 35 E HN 0.295 nan 8.360 nan 0.000 0.470 36 I N 0.914 121.507 120.570 0.039 0.000 2.439 36 I HA -0.196 3.971 4.170 -0.005 0.000 0.251 36 I C 2.104 178.297 176.117 0.127 0.000 1.139 36 I CA 0.722 62.029 61.300 0.011 0.000 1.438 36 I CB 0.011 37.983 38.000 -0.047 0.000 1.085 36 I HN -0.002 nan 8.210 nan 0.000 0.427 37 S N 0.755 116.569 115.700 0.189 0.000 2.377 37 S HA 0.006 4.473 4.470 -0.005 0.000 0.223 37 S C 2.276 177.015 174.600 0.231 0.000 1.030 37 S CA 0.979 59.355 58.200 0.294 0.000 0.970 37 S CB -0.191 63.137 63.200 0.214 0.000 0.830 37 S HN 0.490 nan 8.310 nan 0.000 0.473 38 A N 1.264 124.175 122.820 0.152 0.000 1.933 38 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 38 A C 2.057 179.709 177.584 0.114 0.000 1.175 38 A CA 1.204 53.313 52.037 0.121 0.000 0.628 38 A CB -0.528 18.530 19.000 0.096 0.000 0.814 38 A HN 0.410 nan 8.150 nan 0.000 0.444 39 L N -2.125 119.170 121.223 0.119 0.000 2.341 39 L HA 0.058 4.395 4.340 -0.005 0.000 0.214 39 L C 1.955 178.906 176.870 0.135 0.000 1.115 39 L CA 1.074 55.970 54.840 0.093 0.000 0.820 39 L CB -0.496 41.611 42.059 0.080 0.000 0.944 39 L HN 0.614 nan 8.230 nan 0.000 0.452 40 W N 0.290 121.570 121.300 -0.033 0.000 2.379 40 W HA -0.114 4.544 4.660 -0.003 0.000 0.307 40 W C 2.676 179.127 176.519 -0.115 0.000 1.200 40 W CA 1.066 58.374 57.345 -0.062 0.000 1.297 40 W CB -0.374 29.091 29.460 0.009 0.000 1.140 40 W HN 0.052 nan 8.180 nan 0.000 0.507 41 R N 0.289 120.854 120.500 0.108 0.000 2.092 41 R HA -0.128 4.209 4.340 -0.005 0.000 0.231 41 R C 1.984 178.218 176.300 -0.110 0.000 1.119 41 R CA 1.261 57.328 56.100 -0.054 0.000 0.970 41 R CB -0.776 29.543 30.300 0.032 0.000 0.864 41 R HN 0.234 nan 8.270 nan 0.000 0.440 42 Q N 0.239 119.995 119.800 -0.075 0.000 2.167 42 Q HA -0.101 4.236 4.340 -0.005 0.000 0.202 42 Q C 1.821 177.633 176.000 -0.313 0.000 0.970 42 Q CA 1.180 56.892 55.803 -0.152 0.000 0.855 42 Q CB 0.041 28.737 28.738 -0.071 0.000 0.911 42 Q HN 0.012 nan 8.270 nan 0.000 0.438 43 K N 0.576 120.781 120.400 -0.325 0.000 2.103 43 K HA -0.045 4.273 4.320 -0.005 0.000 0.204 43 K C 2.038 178.179 176.600 -0.765 0.000 1.052 43 K CA 0.902 56.810 56.287 -0.631 0.000 0.945 43 K CB -0.017 32.156 32.500 -0.545 0.000 0.722 43 K HN 0.211 nan 8.250 nan 0.000 0.443 44 Q N -0.003 119.503 119.800 -0.491 0.000 1.993 44 Q HA -0.118 4.219 4.340 -0.005 0.000 0.202 44 Q C 2.062 177.755 176.000 -0.511 0.000 0.984 44 Q CA 1.553 57.077 55.803 -0.465 0.000 0.837 44 Q CB -0.238 28.240 28.738 -0.433 0.000 0.902 44 Q HN 0.222 nan 8.270 nan 0.000 0.423 45 L N 0.660 121.526 121.223 -0.595 0.000 2.013 45 L HA -0.260 4.077 4.340 -0.005 0.000 0.212 45 L C 2.258 178.205 176.870 -1.539 0.000 1.073 45 L CA 1.512 55.705 54.840 -1.079 0.000 0.753 45 L CB -0.496 40.907 42.059 -1.093 0.000 0.890 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 E N -1.076 118.522 120.200 -1.003 0.000 2.153 46 E HA -0.218 4.129 4.350 -0.005 0.000 0.194 46 E C 2.110 178.612 176.600 -0.163 0.000 0.988 46 E CA 1.038 57.112 56.400 -0.543 0.000 0.811 46 E CB -0.023 29.503 29.700 -0.290 0.000 0.746 46 E HN 0.433 nan 8.360 nan 0.000 0.466 47 Y N 0.611 120.654 120.300 -0.427 0.000 2.263 47 Y HA -0.137 4.410 4.550 -0.005 0.000 0.292 47 Y C 2.902 178.626 175.900 -0.294 0.000 1.130 47 Y CA 1.404 59.321 58.100 -0.306 0.000 1.179 47 Y CB -1.145 37.142 38.460 -0.289 0.000 0.998 47 Y HN 0.162 nan 8.280 nan 0.000 0.532 48 T N -3.152 111.210 114.554 -0.321 0.000 2.777 48 T HA -0.179 4.168 4.350 -0.005 0.000 0.266 48 T C 1.765 176.460 174.700 -0.007 0.000 1.040 48 T CA 1.267 63.076 62.100 -0.485 0.000 1.141 48 T CB -0.606 67.649 68.868 -1.022 0.000 0.868 48 T HN 0.214 nan 8.240 nan 0.000 0.444 49 W N 1.532 122.766 121.300 -0.110 0.000 2.379 49 W HA 0.289 4.946 4.660 -0.006 0.000 0.307 49 W C 2.327 178.832 176.519 -0.024 0.000 1.200 49 W CA -0.360 56.940 57.345 -0.076 0.000 1.297 49 W CB -1.385 27.974 29.460 -0.170 0.000 1.140 49 W HN 0.287 nan 8.180 nan 0.000 0.507 50 L N -0.082 121.259 121.223 0.195 0.000 2.056 50 L HA -0.134 4.203 4.340 -0.005 0.000 0.207 50 L C 2.700 179.610 176.870 0.066 0.000 1.078 50 L CA 1.308 56.207 54.840 0.098 0.000 0.749 50 L CB -0.834 41.247 42.059 0.037 0.000 0.901 50 L HN -0.108 nan 8.230 nan 0.000 0.433 51 R N -0.621 119.914 120.500 0.059 0.000 2.120 51 R HA -0.120 4.217 4.340 -0.005 0.000 0.234 51 R C 2.531 178.924 176.300 0.155 0.000 1.123 51 R CA 1.415 57.559 56.100 0.072 0.000 0.975 51 R CB -0.191 30.149 30.300 0.067 0.000 0.866 51 R HN 0.268 nan 8.270 nan 0.000 0.446 52 S N 0.990 116.825 115.700 0.225 0.000 2.345 52 S HA -0.074 4.393 4.470 -0.005 0.000 0.220 52 S C 1.891 176.566 174.600 0.126 0.000 1.031 52 S CA 0.960 59.294 58.200 0.223 0.000 0.996 52 S CB -0.125 63.239 63.200 0.275 0.000 0.882 52 S HN 0.220 nan 8.310 nan 0.000 0.445 53 L N 0.832 122.117 121.223 0.104 0.000 2.131 53 L HA -0.040 4.297 4.340 -0.005 0.000 0.210 53 L C 2.151 179.047 176.870 0.043 0.000 1.092 53 L CA 1.040 55.915 54.840 0.059 0.000 0.759 53 L CB -0.375 41.712 42.059 0.047 0.000 0.903 53 L HN 0.361 nan 8.230 nan 0.000 0.435 54 M N -1.077 118.551 119.600 0.046 0.000 2.561 54 M HA 0.010 4.487 4.480 -0.005 0.000 0.238 54 M C 0.547 176.869 176.300 0.037 0.000 1.131 54 M CA 0.133 55.450 55.300 0.028 0.000 1.046 54 M CB -0.125 32.482 32.600 0.011 0.000 1.532 54 M HN 0.211 nan 8.290 nan 0.000 0.497 55 N N 1.812 120.546 118.700 0.058 0.000 2.725 55 N HA -0.160 4.577 4.740 -0.005 0.000 0.249 55 N C -1.042 174.513 175.510 0.075 0.000 1.103 55 N CA 0.586 53.673 53.050 0.062 0.000 0.707 55 N CB -0.350 38.157 38.487 0.034 0.000 1.043 55 N HN 0.176 nan 8.380 nan 0.000 0.553 56 R N 1.278 121.831 120.500 0.089 0.000 2.664 56 R HA 0.173 4.511 4.340 -0.005 0.000 0.281 56 R C -0.655 175.723 176.300 0.129 0.000 1.383 56 R CA -0.547 55.602 56.100 0.081 0.000 1.563 56 R CB -0.381 29.936 30.300 0.027 0.000 1.131 56 R HN 0.320 nan 8.270 nan 0.000 0.599 57 Y N 1.502 121.825 120.300 0.039 0.000 2.336 57 Y HA 0.326 4.873 4.550 -0.005 0.000 0.331 57 Y C 0.124 176.062 175.900 0.064 0.000 1.211 57 Y CA -0.336 57.803 58.100 0.065 0.000 1.346 57 Y CB 0.938 39.400 38.460 0.004 0.000 1.271 57 Y HN 0.180 nan 8.280 nan 0.000 0.538 58 V N 2.597 122.141 119.914 -0.617 0.000 2.969 58 V HA 0.420 4.537 4.120 -0.005 0.000 0.304 58 V C -1.036 174.633 176.094 -0.709 0.000 1.192 58 V CA -1.225 60.818 62.300 -0.429 0.000 0.962 58 V CB 1.227 32.950 31.823 -0.166 0.000 1.045 58 V HN 0.992 nan 8.190 nan 0.000 0.428 59 N N 1.483 119.980 118.700 -0.337 0.000 2.344 59 N HA 0.075 4.812 4.740 -0.005 0.000 0.236 59 N C 0.492 176.057 175.510 0.092 0.000 1.279 59 N CA -0.073 52.928 53.050 -0.082 0.000 0.882 59 N CB 0.377 38.915 38.487 0.084 0.000 1.110 59 N HN 0.700 nan 8.380 nan 0.000 0.436 60 F N 0.224 120.233 119.950 0.099 0.000 2.161 60 F HA -0.174 4.351 4.527 -0.004 0.000 0.300 60 F C 2.159 177.937 175.800 -0.036 0.000 1.089 60 F CA 1.503 59.544 58.000 0.068 0.000 1.282 60 F CB -0.372 38.704 39.000 0.126 0.000 1.010 60 F HN 0.595 nan 8.300 nan 0.000 0.485 61 Q N -0.787 119.022 119.800 0.014 0.000 2.170 61 Q HA -0.278 4.060 4.340 -0.005 0.000 0.203 61 Q C 2.114 178.045 176.000 -0.114 0.000 0.976 61 Q CA 1.704 57.456 55.803 -0.085 0.000 0.858 61 Q CB -0.331 28.416 28.738 0.015 0.000 0.907 61 Q HN 0.442 nan 8.270 nan 0.000 0.433 62 Q N 0.666 120.420 119.800 -0.076 0.000 2.049 62 Q HA -0.071 4.266 4.340 -0.005 0.000 0.198 62 Q C 1.936 177.881 176.000 -0.091 0.000 0.971 62 Q CA 1.646 57.411 55.803 -0.064 0.000 0.833 62 Q CB -0.329 28.378 28.738 -0.052 0.000 0.896 62 Q HN 0.339 nan 8.270 nan 0.000 0.434 63 A N -0.664 122.068 122.820 -0.148 0.000 1.933 63 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 63 A C 2.255 179.696 177.584 -0.238 0.000 1.175 63 A CA 1.922 53.865 52.037 -0.156 0.000 0.628 63 A CB -0.967 17.908 19.000 -0.208 0.000 0.814 63 A HN 0.494 nan 8.150 nan 0.000 0.444 64 T N -0.679 113.600 114.554 -0.459 0.000 2.821 64 T HA -0.107 4.240 4.350 -0.005 0.000 0.267 64 T C 1.828 176.562 174.700 0.057 0.000 1.046 64 T CA 1.419 63.273 62.100 -0.409 0.000 1.139 64 T CB -0.123 68.294 68.868 -0.751 0.000 0.871 64 T HN 0.727 nan 8.240 nan 0.000 0.454 65 E N 0.745 120.947 120.200 0.003 0.000 2.107 65 E HA -0.156 4.191 4.350 -0.005 0.000 0.191 65 E C 1.458 178.097 176.600 0.065 0.000 0.982 65 E CA 0.974 57.414 56.400 0.066 0.000 0.809 65 E CB 0.064 29.780 29.700 0.026 0.000 0.756 65 E HN 0.325 nan 8.360 nan 0.000 0.459 66 D N 0.380 120.821 120.400 0.069 0.000 2.144 66 D HA -0.095 4.542 4.640 -0.005 0.000 0.200 66 D C 1.772 178.186 176.300 0.190 0.000 0.978 66 D CA 1.180 55.257 54.000 0.129 0.000 0.833 66 D CB -0.192 40.696 40.800 0.147 0.000 0.961 66 D HN 0.274 nan 8.370 nan 0.000 0.470 67 A N 0.559 123.450 122.820 0.118 0.000 2.015 67 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 67 A C 2.076 179.677 177.584 0.028 0.000 1.163 67 A CA 0.744 52.767 52.037 -0.023 0.000 0.646 67 A CB -0.383 18.567 19.000 -0.084 0.000 0.806 67 A HN 0.206 nan 8.150 nan 0.000 0.448 68 L N -0.386 120.796 121.223 -0.068 0.000 2.095 68 L HA 0.074 4.411 4.340 -0.005 0.000 0.204 68 L C 2.327 179.050 176.870 -0.246 0.000 1.080 68 L CA 1.953 56.486 54.840 -0.513 0.000 0.759 68 L CB -0.671 40.970 42.059 -0.696 0.000 0.914 68 L HN 0.432 nan 8.230 nan 0.000 0.439 69 R N -1.453 118.998 120.500 -0.083 0.000 2.127 69 R HA -0.249 4.088 4.340 -0.005 0.000 0.238 69 R C 2.259 178.564 176.300 0.008 0.000 1.134 69 R CA 2.005 58.086 56.100 -0.033 0.000 0.975 69 R CB -0.446 29.869 30.300 0.024 0.000 0.865 69 R HN 0.456 nan 8.270 nan 0.000 0.447 70 F N 0.380 120.291 119.950 -0.066 0.000 2.149 70 F HA -0.053 4.472 4.527 -0.005 0.000 0.294 70 F C 2.092 177.854 175.800 -0.063 0.000 1.095 70 F CA 1.622 59.603 58.000 -0.032 0.000 1.276 70 F CB -0.505 38.501 39.000 0.010 0.000 1.023 70 F HN -0.114 nan 8.300 nan 0.000 0.480 71 T N 0.227 114.795 114.554 0.024 0.000 2.635 71 T HA -0.276 4.071 4.350 -0.005 0.000 0.267 71 T C 2.128 176.695 174.700 -0.221 0.000 1.040 71 T CA 1.925 63.972 62.100 -0.088 0.000 1.156 71 T CB -1.079 67.720 68.868 -0.114 0.000 0.863 71 T HN 0.442 nan 8.240 nan 0.000 0.430 72 C N 1.067 120.195 119.300 -0.287 0.000 2.429 72 C HA 0.005 4.462 4.460 -0.005 0.000 0.277 72 C C 2.888 177.700 174.990 -0.297 0.000 1.262 72 C CA 0.390 59.194 59.018 -0.357 0.000 1.733 72 C CB -0.985 26.532 27.740 -0.373 0.000 2.010 72 C HN 0.513 nan 8.230 nan 0.000 0.483 73 R N -0.463 119.881 120.500 -0.259 0.000 2.148 73 R HA -0.111 4.226 4.340 -0.005 0.000 0.227 73 R C 2.187 178.313 176.300 -0.289 0.000 1.103 73 R CA 0.921 56.876 56.100 -0.241 0.000 0.983 73 R CB -0.607 29.574 30.300 -0.198 0.000 0.874 73 R HN 0.732 nan 8.270 nan 0.000 0.451 74 H N 0.476 119.248 119.070 -0.498 0.000 2.470 74 H HA 0.045 4.598 4.556 -0.005 0.000 0.289 74 H C 1.368 176.521 175.328 -0.291 0.000 1.033 74 H CA 0.800 56.556 56.048 -0.486 0.000 1.331 74 H CB 0.344 29.680 29.762 -0.711 0.000 1.414 74 H HN 0.129 nan 8.280 nan 0.000 0.545 75 L N -0.265 120.754 121.223 -0.340 0.000 2.628 75 L HA 0.191 4.529 4.340 -0.005 0.000 0.229 75 L C 1.656 178.362 176.870 -0.274 0.000 1.137 75 L CA 0.501 55.151 54.840 -0.318 0.000 0.909 75 L CB 0.477 42.398 42.059 -0.229 0.000 1.137 75 L HN 0.475 nan 8.230 nan 0.000 0.470 76 G N 0.058 108.701 108.800 -0.263 0.000 2.184 76 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.264 76 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.264 76 G C 0.356 175.142 174.900 -0.190 0.000 0.975 76 G CA -0.214 44.767 45.100 -0.199 0.000 0.642 76 G HN 0.124 nan 8.290 nan 0.000 0.536 77 L N 1.221 122.283 121.223 -0.268 0.000 2.453 77 L HA 0.296 4.634 4.340 -0.005 0.000 0.272 77 L C 0.024 176.756 176.870 -0.230 0.000 1.182 77 L CA 0.323 54.965 54.840 -0.330 0.000 0.858 77 L CB 0.441 42.063 42.059 -0.728 0.000 1.120 77 L HN 0.116 nan 8.230 nan 0.000 0.474 78 D N 3.180 123.533 120.400 -0.077 0.000 2.316 78 D HA 0.335 4.972 4.640 -0.005 0.000 0.245 78 D C -0.169 176.193 176.300 0.104 0.000 1.171 78 D CA -0.053 53.949 54.000 0.004 0.000 0.856 78 D CB 1.029 41.852 40.800 0.039 0.000 1.090 78 D HN 0.173 nan 8.370 nan 0.000 0.476 79 L N 4.529 125.775 121.223 0.039 0.000 2.301 79 L HA 0.260 4.597 4.340 -0.005 0.000 0.278 79 L C -0.140 176.760 176.870 0.050 0.000 1.022 79 L CA -0.627 54.273 54.840 0.100 0.000 0.854 79 L CB 0.342 42.406 42.059 0.008 0.000 1.226 79 L HN 0.327 nan 8.230 nan 0.000 0.429 80 D N 3.142 123.576 120.400 0.056 0.000 2.414 80 D HA 0.114 4.751 4.640 -0.005 0.000 0.251 80 D C 0.909 177.217 176.300 0.014 0.000 1.252 80 D CA 0.130 54.144 54.000 0.022 0.000 0.999 80 D CB 1.125 41.932 40.800 0.012 0.000 1.093 80 D HN 0.495 nan 8.370 nan 0.000 0.515 81 A N 0.242 123.066 122.820 0.006 0.000 1.883 81 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 81 A C 2.563 180.150 177.584 0.005 0.000 1.186 81 A CA 3.274 55.314 52.037 0.006 0.000 0.624 81 A CB -1.279 17.723 19.000 0.004 0.000 0.822 81 A HN 0.752 nan 8.150 nan 0.000 0.444 82 R N -1.041 119.459 120.500 -0.001 0.000 2.075 82 R HA -0.071 4.266 4.340 -0.005 0.000 0.232 82 R C 2.238 178.532 176.300 -0.009 0.000 1.126 82 R CA 2.272 58.369 56.100 -0.005 0.000 0.963 82 R CB -2.191 28.102 30.300 -0.013 0.000 0.858 82 R HN 0.547 nan 8.270 nan 0.000 0.435 83 T N -0.152 114.391 114.554 -0.017 0.000 2.929 83 T HA -0.094 4.253 4.350 -0.005 0.000 0.271 83 T C 1.975 176.676 174.700 0.001 0.000 1.085 83 T CA 1.299 63.379 62.100 -0.033 0.000 1.125 83 T CB -0.194 68.642 68.868 -0.053 0.000 0.874 83 T HN 0.568 nan 8.240 nan 0.000 0.494 84 R N 0.612 121.120 120.500 0.012 0.000 2.093 84 R HA 0.023 4.360 4.340 -0.005 0.000 0.224 84 R C 2.536 178.860 176.300 0.041 0.000 1.101 84 R CA 1.139 57.246 56.100 0.013 0.000 0.979 84 R CB -0.112 30.191 30.300 0.006 0.000 0.877 84 R HN 0.185 nan 8.270 nan 0.000 0.441 85 S N -0.198 115.523 115.700 0.036 0.000 2.345 85 S HA -0.128 4.339 4.470 -0.005 0.000 0.220 85 S C 1.932 176.568 174.600 0.060 0.000 1.031 85 S CA 1.831 60.059 58.200 0.047 0.000 0.996 85 S CB -0.276 62.942 63.200 0.030 0.000 0.882 85 S HN 0.660 nan 8.310 nan 0.000 0.445 86 T N 0.813 115.391 114.554 0.040 0.000 2.833 86 T HA 0.007 4.354 4.350 -0.005 0.000 0.269 86 T C 1.679 176.422 174.700 0.072 0.000 1.054 86 T CA 0.818 62.941 62.100 0.039 0.000 1.135 86 T CB -0.384 68.489 68.868 0.009 0.000 0.869 86 T HN 0.163 nan 8.240 nan 0.000 0.466 87 L N 0.390 121.669 121.223 0.094 0.000 2.179 87 L HA 0.278 4.615 4.340 -0.005 0.000 0.208 87 L C 2.422 179.527 176.870 0.393 0.000 1.096 87 L CA 0.823 55.766 54.840 0.171 0.000 0.779 87 L CB -0.834 41.271 42.059 0.077 0.000 0.922 87 L HN 0.392 nan 8.230 nan 0.000 0.443 88 C N -0.713 118.789 119.300 0.336 0.000 2.495 88 C HA 0.011 4.469 4.460 -0.005 0.000 0.275 88 C C 2.092 177.233 174.990 0.251 0.000 1.392 88 C CA 0.302 59.564 59.018 0.408 0.000 1.766 88 C CB -0.788 27.107 27.740 0.258 0.000 1.933 88 C HN 0.508 nan 8.230 nan 0.000 0.519 89 D N 0.796 121.292 120.400 0.161 0.000 2.312 89 D HA 0.030 4.667 4.640 -0.005 0.000 0.211 89 D C 2.092 178.432 176.300 0.067 0.000 0.964 89 D CA 0.869 54.925 54.000 0.093 0.000 0.877 89 D CB -0.040 40.793 40.800 0.056 0.000 0.924 89 D HN 0.447 nan 8.370 nan 0.000 0.515 90 A N -0.428 122.444 122.820 0.086 0.000 1.933 90 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 90 A C 1.756 179.289 177.584 -0.086 0.000 1.175 90 A CA 1.060 53.090 52.037 -0.012 0.000 0.628 90 A CB -0.932 18.063 19.000 -0.009 0.000 0.814 90 A HN 0.307 nan 8.150 nan 0.000 0.444 91 Y N 0.168 120.430 120.300 -0.063 0.000 2.293 91 Y HA -0.059 4.488 4.550 -0.006 0.000 0.291 91 Y C 1.827 177.703 175.900 -0.040 0.000 1.137 91 Y CA 1.236 59.286 58.100 -0.082 0.000 1.202 91 Y CB -0.254 38.102 38.460 -0.174 0.000 0.990 91 Y HN 0.205 nan 8.280 nan 0.000 0.537 92 L N -0.376 120.898 121.223 0.085 0.000 2.675 92 L HA -0.024 4.313 4.340 -0.005 0.000 0.238 92 L C 0.762 177.519 176.870 -0.188 0.000 1.155 92 L CA 0.933 55.769 54.840 -0.007 0.000 0.881 92 L CB -0.244 41.819 42.059 0.007 0.000 1.008 92 L HN 0.082 nan 8.230 nan 0.000 0.443 93 R N -0.516 119.825 120.500 -0.265 0.000 2.582 93 R HA 0.323 4.660 4.340 -0.005 0.000 0.453 93 R C -0.165 175.944 176.300 -0.319 0.000 0.969 93 R CA -0.278 55.421 56.100 -0.669 0.000 1.113 93 R CB 0.625 30.597 30.300 -0.546 0.000 1.507 93 R HN 0.148 nan 8.270 nan 0.000 0.587 94 L N 0.933 122.109 121.223 -0.079 0.000 2.479 94 L HA 0.257 4.594 4.340 -0.005 0.000 0.270 94 L C 0.615 177.669 176.870 0.306 0.000 1.236 94 L CA -0.069 54.826 54.840 0.091 0.000 0.823 94 L CB 0.323 42.481 42.059 0.166 0.000 1.098 94 L HN 0.126 nan 8.230 nan 0.000 0.500 95 A N 2.713 125.657 122.820 0.208 0.000 2.330 95 A HA 0.720 5.038 4.320 -0.005 0.000 0.327 95 A C -2.426 175.118 177.584 -0.066 0.000 1.155 95 A CA -1.620 50.503 52.037 0.143 0.000 0.803 95 A CB 0.983 19.997 19.000 0.025 0.000 1.208 95 A HN 0.431 nan 8.150 nan 0.000 0.477 96 P HA 0.295 nan 4.420 nan 0.000 0.278 96 P C -0.686 176.402 177.300 -0.353 0.000 1.238 96 P CA -0.110 62.637 63.100 -0.589 0.000 0.794 96 P CB 0.409 31.706 31.700 -0.671 0.000 0.955 97 F N 0.807 120.615 119.950 -0.235 0.000 2.563 97 F HA -0.071 4.453 4.527 -0.006 0.000 0.363 97 F C 2.401 178.117 175.800 -0.140 0.000 1.123 97 F CA 0.761 58.677 58.000 -0.140 0.000 1.307 97 F CB -0.242 38.684 39.000 -0.123 0.000 1.115 97 F HN 0.356 nan 8.300 nan 0.000 0.592 98 S N 0.839 116.584 115.700 0.075 0.000 2.389 98 S HA -0.327 4.140 4.470 -0.005 0.000 0.231 98 S C 1.777 176.370 174.600 -0.012 0.000 1.052 98 S CA 1.658 59.864 58.200 0.010 0.000 1.053 98 S CB -0.653 62.556 63.200 0.014 0.000 0.886 98 S HN 0.838 nan 8.310 nan 0.000 0.456 99 E N 2.081 122.280 120.200 -0.002 0.000 2.158 99 E HA -0.056 4.291 4.350 -0.005 0.000 0.191 99 E C 2.061 178.621 176.600 -0.065 0.000 0.982 99 E CA 1.074 57.452 56.400 -0.037 0.000 0.823 99 E CB -0.967 28.707 29.700 -0.044 0.000 0.766 99 E HN 0.458 nan 8.360 nan 0.000 0.468 100 V N 2.514 122.383 119.914 -0.075 0.000 2.222 100 V HA -0.272 3.845 4.120 -0.005 0.000 0.252 100 V C -0.286 175.713 176.094 -0.158 0.000 1.060 100 V CA 2.973 65.187 62.300 -0.143 0.000 1.027 100 V CB -1.817 29.886 31.823 -0.201 0.000 0.644 100 V HN 0.263 nan 8.190 nan 0.000 0.448 101 P HA -0.180 nan 4.420 nan 0.000 0.216 101 P C 1.421 178.653 177.300 -0.113 0.000 1.157 101 P CA 1.910 64.933 63.100 -0.129 0.000 0.880 101 P CB -0.038 31.601 31.700 -0.102 0.000 0.791 102 D N -1.765 118.582 120.400 -0.089 0.000 2.194 102 D HA -0.024 4.613 4.640 -0.005 0.000 0.204 102 D C 1.968 178.225 176.300 -0.073 0.000 0.964 102 D CA 0.886 54.842 54.000 -0.074 0.000 0.846 102 D CB -0.092 40.675 40.800 -0.056 0.000 0.962 102 D HN 0.023 nan 8.370 nan 0.000 0.490 103 S N 0.288 115.942 115.700 -0.076 0.000 2.368 103 S HA -0.041 4.426 4.470 -0.005 0.000 0.224 103 S C 2.188 176.748 174.600 -0.067 0.000 1.029 103 S CA 0.446 58.611 58.200 -0.058 0.000 0.988 103 S CB -0.035 63.132 63.200 -0.055 0.000 0.838 103 S HN 0.281 nan 8.310 nan 0.000 0.462 104 L N 1.194 122.342 121.223 -0.126 0.000 2.056 104 L HA -0.169 4.168 4.340 -0.005 0.000 0.207 104 L C 3.206 179.986 176.870 -0.151 0.000 1.078 104 L CA 1.494 56.231 54.840 -0.171 0.000 0.749 104 L CB -0.861 41.007 42.059 -0.319 0.000 0.901 104 L HN 0.363 nan 8.230 nan 0.000 0.433 105 R N 0.443 120.862 120.500 -0.135 0.000 2.080 105 R HA -0.206 4.131 4.340 -0.005 0.000 0.236 105 R C 2.000 178.248 176.300 -0.086 0.000 1.137 105 R CA 1.917 57.950 56.100 -0.111 0.000 0.943 105 R CB -1.255 28.990 30.300 -0.092 0.000 0.846 105 R HN 0.282 nan 8.270 nan 0.000 0.431 106 E N -0.011 120.149 120.200 -0.067 0.000 2.268 106 E HA 0.009 4.356 4.350 -0.005 0.000 0.195 106 E C 1.874 178.439 176.600 -0.059 0.000 0.995 106 E CA 0.526 56.895 56.400 -0.051 0.000 0.836 106 E CB -0.027 29.654 29.700 -0.031 0.000 0.763 106 E HN 0.368 nan 8.360 nan 0.000 0.491 107 L N 0.649 121.833 121.223 -0.065 0.000 2.023 107 L HA -0.065 4.272 4.340 -0.005 0.000 0.205 107 L C 2.093 178.881 176.870 -0.135 0.000 1.073 107 L CA 1.732 56.515 54.840 -0.095 0.000 0.745 107 L CB -0.567 41.476 42.059 -0.028 0.000 0.900 107 L HN 0.003 nan 8.230 nan 0.000 0.435 108 K N -1.001 119.333 120.400 -0.111 0.000 2.147 108 K HA -0.200 4.118 4.320 -0.005 0.000 0.205 108 K C 2.107 178.649 176.600 -0.097 0.000 1.049 108 K CA 0.961 57.183 56.287 -0.108 0.000 0.936 108 K CB 0.071 32.503 32.500 -0.113 0.000 0.722 108 K HN -0.017 nan 8.250 nan 0.000 0.446 109 R N 0.589 121.036 120.500 -0.088 0.000 2.193 109 R HA -0.006 4.331 4.340 -0.005 0.000 0.229 109 R C 1.452 177.707 176.300 -0.074 0.000 1.110 109 R CA 1.056 57.114 56.100 -0.071 0.000 0.988 109 R CB -0.133 30.132 30.300 -0.058 0.000 0.871 109 R HN 0.172 nan 8.270 nan 0.000 0.458 110 R N -0.815 119.623 120.500 -0.104 0.000 2.356 110 R HA 0.143 4.480 4.340 -0.005 0.000 0.234 110 R C 0.509 176.733 176.300 -0.126 0.000 0.929 110 R CA 0.557 56.587 56.100 -0.117 0.000 1.084 110 R CB 0.337 30.535 30.300 -0.169 0.000 1.105 110 R HN 0.328 nan 8.270 nan 0.000 0.515 111 G N 1.356 110.093 108.800 -0.106 0.000 2.179 111 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.257 111 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.257 111 G C 0.077 174.917 174.900 -0.100 0.000 1.010 111 G CA 0.062 45.111 45.100 -0.086 0.000 0.736 111 G HN 0.197 nan 8.290 nan 0.000 0.513 112 L N -0.430 120.701 121.223 -0.154 0.000 2.399 112 L HA 0.449 4.786 4.340 -0.005 0.000 0.266 112 L C 0.981 177.803 176.870 -0.081 0.000 1.114 112 L CA -0.599 54.144 54.840 -0.162 0.000 0.804 112 L CB 0.798 42.666 42.059 -0.318 0.000 1.146 112 L HN -0.004 nan 8.230 nan 0.000 0.451 113 K N 3.074 123.456 120.400 -0.030 0.000 2.234 113 K HA 0.522 4.839 4.320 -0.005 0.000 0.282 113 K C -1.086 175.552 176.600 0.064 0.000 1.039 113 K CA -0.308 56.003 56.287 0.040 0.000 0.928 113 K CB 0.949 33.510 32.500 0.101 0.000 1.039 113 K HN 0.388 nan 8.250 nan 0.000 0.470 114 L N 2.450 123.750 121.223 0.128 0.000 2.341 114 L HA 0.654 4.991 4.340 -0.005 0.000 0.278 114 L C -0.381 176.729 176.870 0.398 0.000 1.005 114 L CA -0.750 54.240 54.840 0.249 0.000 0.818 114 L CB 1.815 44.047 42.059 0.287 0.000 1.259 114 L HN 0.687 nan 8.230 nan 0.000 0.418 115 A N 4.053 127.091 122.820 0.364 0.000 2.515 115 A HA 0.842 5.159 4.320 -0.005 0.000 0.296 115 A C -1.058 176.642 177.584 0.194 0.000 1.094 115 A CA -0.498 51.722 52.037 0.305 0.000 0.718 115 A CB 1.614 20.756 19.000 0.237 0.000 1.307 115 A HN 0.643 nan 8.150 nan 0.000 0.408 116 I N 1.688 122.264 120.570 0.010 0.000 2.355 116 I HA 0.266 4.433 4.170 -0.005 0.000 0.288 116 I C -1.033 175.063 176.117 -0.034 0.000 0.999 116 I CA -0.574 60.670 61.300 -0.093 0.000 1.163 116 I CB 1.638 39.411 38.000 -0.378 0.000 1.316 116 I HN 0.505 nan 8.210 nan 0.000 0.454 117 L N 7.405 128.638 121.223 0.016 0.000 2.321 117 L HA 0.460 4.797 4.340 -0.005 0.000 0.272 117 L C -0.254 176.647 176.870 0.052 0.000 1.050 117 L CA 0.473 55.351 54.840 0.063 0.000 0.893 117 L CB 0.855 43.012 42.059 0.162 0.000 1.272 117 L HN 0.489 nan 8.230 nan 0.000 0.435 118 S N 2.797 118.490 115.700 -0.013 0.000 2.607 118 S HA 0.456 4.924 4.470 -0.005 0.000 0.303 118 S C 0.792 175.374 174.600 -0.031 0.000 1.086 118 S CA -0.645 57.523 58.200 -0.052 0.000 0.995 118 S CB 1.236 64.322 63.200 -0.189 0.000 1.084 118 S HN 0.755 nan 8.310 nan 0.000 0.507 119 N N 0.872 119.532 118.700 -0.066 0.000 2.446 119 N HA 0.064 4.801 4.740 -0.005 0.000 0.179 119 N C 0.886 176.220 175.510 -0.294 0.000 1.054 119 N CA 0.057 53.060 53.050 -0.078 0.000 0.905 119 N CB -0.013 38.397 38.487 -0.128 0.000 0.973 119 N HN 0.663 nan 8.380 nan 0.000 0.448 120 G N 0.914 109.509 108.800 -0.342 0.000 2.544 120 G HA2 0.142 4.099 3.960 -0.005 0.000 0.242 120 G HA3 0.142 4.099 3.960 -0.005 0.000 0.242 120 G C 0.175 175.132 174.900 0.095 0.000 1.247 120 G CA -0.396 44.653 45.100 -0.084 0.000 0.840 120 G HN 0.154 nan 8.290 nan 0.000 0.578 121 S N 2.074 117.907 115.700 0.221 0.000 2.573 121 S HA 0.177 4.644 4.470 -0.005 0.000 0.277 121 S C -1.019 173.635 174.600 0.091 0.000 1.346 121 S CA -0.601 57.694 58.200 0.158 0.000 1.034 121 S CB 1.640 64.942 63.200 0.170 0.000 0.879 121 S HN 0.468 nan 8.310 nan 0.000 0.528 122 P HA -0.133 nan 4.420 nan 0.000 0.223 122 P C 0.939 178.261 177.300 0.037 0.000 1.144 122 P CA 1.068 64.189 63.100 0.036 0.000 0.783 122 P CB 0.121 31.842 31.700 0.036 0.000 0.771 123 Q N -0.132 119.702 119.800 0.056 0.000 2.083 123 Q HA -0.038 4.299 4.340 -0.005 0.000 0.198 123 Q C 2.540 178.572 176.000 0.053 0.000 0.969 123 Q CA 1.729 57.564 55.803 0.054 0.000 0.838 123 Q CB -0.928 27.848 28.738 0.063 0.000 0.900 123 Q HN 0.199 nan 8.270 nan 0.000 0.436 124 S N -0.001 115.746 115.700 0.079 0.000 2.345 124 S HA -0.026 4.442 4.470 -0.005 0.000 0.219 124 S C 1.889 176.499 174.600 0.017 0.000 1.031 124 S CA 0.818 59.073 58.200 0.091 0.000 0.984 124 S CB -0.267 63.056 63.200 0.205 0.000 0.874 124 S HN 0.295 nan 8.310 nan 0.000 0.451 125 I N 1.782 122.339 120.570 -0.021 0.000 2.113 125 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 125 I C 2.400 178.448 176.117 -0.116 0.000 1.064 125 I CA 1.964 63.190 61.300 -0.124 0.000 1.320 125 I CB -0.578 37.353 38.000 -0.116 0.000 1.028 125 I HN 0.307 nan 8.210 nan 0.000 0.406 126 D N 0.593 120.965 120.400 -0.047 0.000 2.178 126 D HA -0.135 4.502 4.640 -0.005 0.000 0.201 126 D C 2.106 178.403 176.300 -0.005 0.000 0.980 126 D CA 1.278 55.268 54.000 -0.017 0.000 0.842 126 D CB 0.126 40.933 40.800 0.011 0.000 0.948 126 D HN 0.342 nan 8.370 nan 0.000 0.472 127 A N 0.156 122.972 122.820 -0.007 0.000 1.858 127 A HA -0.120 4.197 4.320 -0.005 0.000 0.216 127 A C 2.529 180.112 177.584 -0.001 0.000 1.190 127 A CA 2.202 54.245 52.037 0.010 0.000 0.617 127 A CB -1.245 17.763 19.000 0.014 0.000 0.827 127 A HN 0.347 nan 8.150 nan 0.000 0.443 128 V N -2.177 117.677 119.914 -0.099 0.000 2.453 128 V HA -0.113 4.004 4.120 -0.005 0.000 0.247 128 V C 2.117 178.093 176.094 -0.197 0.000 1.048 128 V CA 2.164 64.339 62.300 -0.208 0.000 1.049 128 V CB -0.933 30.606 31.823 -0.473 0.000 0.672 128 V HN 0.193 nan 8.190 nan 0.000 0.457 129 V N 0.890 120.697 119.914 -0.178 0.000 2.323 129 V HA -0.158 3.959 4.120 -0.005 0.000 0.244 129 V C 2.892 179.078 176.094 0.153 0.000 1.041 129 V CA 2.408 64.738 62.300 0.050 0.000 1.025 129 V CB -0.691 31.158 31.823 0.043 0.000 0.656 129 V HN 0.619 nan 8.190 nan 0.000 0.451 130 S N -1.184 114.577 115.700 0.101 0.000 2.383 130 S HA -0.216 4.251 4.470 -0.005 0.000 0.227 130 S C 1.975 176.643 174.600 0.112 0.000 1.026 130 S CA 1.389 59.649 58.200 0.100 0.000 0.981 130 S CB -0.515 62.731 63.200 0.076 0.000 0.818 130 S HN 0.767 nan 8.310 nan 0.000 0.472 131 H N 1.375 120.472 119.070 0.045 0.000 2.352 131 H HA -0.052 4.501 4.556 -0.005 0.000 0.299 131 H C 1.832 177.211 175.328 0.084 0.000 1.097 131 H CA 1.606 57.685 56.048 0.051 0.000 1.311 131 H CB -0.242 29.542 29.762 0.036 0.000 1.377 131 H HN 0.391 nan 8.280 nan 0.000 0.504 132 A N -0.070 122.770 122.820 0.034 0.000 2.238 132 A HA 0.243 4.560 4.320 -0.005 0.000 0.208 132 A C 1.855 179.448 177.584 0.016 0.000 1.177 132 A CA 0.913 52.962 52.037 0.020 0.000 0.804 132 A CB -0.547 18.661 19.000 0.347 0.000 0.823 132 A HN 0.703 nan 8.150 nan 0.000 0.482 133 G N -0.909 107.909 108.800 0.029 0.000 2.179 133 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.257 133 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.257 133 G C 0.490 175.418 174.900 0.047 0.000 1.010 133 G CA 0.581 45.695 45.100 0.023 0.000 0.736 133 G HN 0.537 nan 8.290 nan 0.000 0.513 134 L N -1.006 120.288 121.223 0.120 0.000 2.628 134 L HA 0.278 4.615 4.340 -0.005 0.000 0.229 134 L C 2.501 179.485 176.870 0.189 0.000 1.137 134 L CA 0.096 55.015 54.840 0.132 0.000 0.909 134 L CB 0.062 42.276 42.059 0.258 0.000 1.137 134 L HN 0.195 nan 8.230 nan 0.000 0.470 135 R N 1.179 121.781 120.500 0.170 0.000 2.081 135 R HA -0.168 4.169 4.340 -0.005 0.000 0.235 135 R C 1.104 177.476 176.300 0.120 0.000 1.131 135 R CA 1.658 57.868 56.100 0.183 0.000 0.960 135 R CB -0.353 30.014 30.300 0.112 0.000 0.856 135 R HN 0.165 nan 8.270 nan 0.000 0.436 136 D N -1.140 119.285 120.400 0.042 0.000 2.379 136 D HA 0.031 4.668 4.640 -0.005 0.000 0.243 136 D C 1.015 177.277 176.300 -0.063 0.000 1.088 136 D CA 1.136 55.133 54.000 -0.005 0.000 0.925 136 D CB 0.103 40.893 40.800 -0.017 0.000 0.888 136 D HN 0.533 nan 8.370 nan 0.000 0.529 137 G N -1.151 107.575 108.800 -0.125 0.000 2.848 137 G HA2 0.108 4.066 3.960 -0.005 0.000 0.213 137 G HA3 0.108 4.066 3.960 -0.005 0.000 0.213 137 G C 0.135 174.789 174.900 -0.410 0.000 1.101 137 G CA -0.284 44.621 45.100 -0.325 0.000 0.778 137 G HN 0.056 nan 8.290 nan 0.000 0.536 138 F N 0.815 120.773 119.950 0.014 0.000 2.450 138 F HA 0.456 4.977 4.527 -0.009 0.000 0.332 138 F C 0.649 176.427 175.800 -0.037 0.000 1.093 138 F CA -1.074 56.942 58.000 0.026 0.000 1.003 138 F CB 2.057 41.093 39.000 0.061 0.000 1.151 138 F HN -0.092 nan 8.300 nan 0.000 0.474 139 D N -0.918 119.550 120.400 0.113 0.000 2.162 139 D HA -0.024 4.613 4.640 -0.005 0.000 0.205 139 D C -0.085 175.951 176.300 -0.440 0.000 0.964 139 D CA 1.266 55.138 54.000 -0.213 0.000 0.847 139 D CB 0.139 40.760 40.800 -0.299 0.000 0.988 139 D HN 0.370 nan 8.370 nan 0.000 0.480 140 H N -0.549 118.606 119.070 0.141 0.000 2.806 140 H HA 0.406 4.967 4.556 0.010 0.000 0.367 140 H C -0.758 174.599 175.328 0.048 0.000 1.136 140 H CA -0.677 55.423 56.048 0.085 0.000 1.178 140 H CB 1.743 31.546 29.762 0.068 0.000 1.718 140 H HN -0.119 nan 8.280 nan 0.000 0.540 141 L N 3.944 125.241 121.223 0.124 0.000 2.387 141 L HA 0.308 4.645 4.340 -0.005 0.000 0.259 141 L C -0.293 176.591 176.870 0.022 0.000 1.050 141 L CA -0.321 54.525 54.840 0.009 0.000 0.922 141 L CB 0.575 42.619 42.059 -0.025 0.000 1.280 141 L HN 0.272 nan 8.230 nan 0.000 0.449 142 L N 1.711 122.948 121.223 0.023 0.000 2.313 142 L HA 0.329 4.666 4.340 -0.005 0.000 0.282 142 L C 0.652 177.520 176.870 -0.002 0.000 1.092 142 L CA 0.205 55.057 54.840 0.019 0.000 0.831 142 L CB 1.392 43.468 42.059 0.029 0.000 1.159 142 L HN 0.485 nan 8.230 nan 0.000 0.442 143 S N 1.625 117.326 115.700 0.001 0.000 2.638 143 S HA 0.385 4.852 4.470 -0.005 0.000 0.298 143 S C 0.775 175.369 174.600 -0.010 0.000 1.111 143 S CA -0.748 57.452 58.200 0.000 0.000 1.027 143 S CB 1.947 65.156 63.200 0.016 0.000 1.064 143 S HN 0.444 nan 8.310 nan 0.000 0.525 144 V N 1.046 120.952 119.914 -0.014 0.000 3.406 144 V HA 0.170 4.287 4.120 -0.005 0.000 0.263 144 V C 1.643 177.661 176.094 -0.126 0.000 1.172 144 V CA 1.525 63.784 62.300 -0.069 0.000 1.140 144 V CB -1.041 30.739 31.823 -0.071 0.000 0.784 144 V HN 0.890 nan 8.190 nan 0.000 0.467 145 D N 1.958 122.333 120.400 -0.042 0.000 2.157 145 D HA -0.147 4.490 4.640 -0.005 0.000 0.191 145 D C -0.025 176.180 176.300 -0.158 0.000 1.004 145 D CA 2.594 56.579 54.000 -0.025 0.000 0.854 145 D CB -1.073 39.774 40.800 0.079 0.000 0.936 145 D HN 0.401 nan 8.370 nan 0.000 0.446 146 P HA -0.140 nan 4.420 nan 0.000 0.215 146 P C 1.565 178.761 177.300 -0.174 0.000 1.157 146 P CA 1.837 64.870 63.100 -0.112 0.000 0.868 146 P CB -0.154 31.507 31.700 -0.065 0.000 0.788 147 V N -3.727 116.071 119.914 -0.194 0.000 3.444 147 V HA -0.070 4.048 4.120 -0.005 0.000 0.271 147 V C 0.851 176.741 176.094 -0.340 0.000 1.188 147 V CA 0.648 62.822 62.300 -0.210 0.000 1.168 147 V CB -1.518 30.210 31.823 -0.160 0.000 0.810 147 V HN 0.194 nan 8.190 nan 0.000 0.500 148 Q N -0.822 118.632 119.800 -0.577 0.000 2.461 148 Q HA -0.200 4.137 4.340 -0.005 0.000 0.273 148 Q C -0.204 175.234 176.000 -0.936 0.000 1.163 148 Q CA 1.132 56.253 55.803 -1.137 0.000 0.929 148 Q CB -1.551 26.755 28.738 -0.720 0.000 1.334 148 Q HN 0.758 nan 8.270 nan 0.000 0.499 149 V N -0.777 118.796 119.914 -0.567 0.000 3.120 149 V HA 0.584 4.702 4.120 -0.005 0.000 0.303 149 V C -1.443 174.542 176.094 -0.181 0.000 1.238 149 V CA -0.830 61.345 62.300 -0.208 0.000 1.008 149 V CB 2.001 33.761 31.823 -0.104 0.000 1.064 149 V HN 0.208 nan 8.190 nan 0.000 0.434 150 Y N 2.773 123.172 120.300 0.164 0.000 2.458 150 Y HA 0.561 5.108 4.550 -0.005 0.000 0.322 150 Y C 0.817 176.785 175.900 0.114 0.000 1.259 150 Y CA -0.546 57.653 58.100 0.166 0.000 1.302 150 Y CB 0.978 39.577 38.460 0.231 0.000 1.314 150 Y HN 0.494 nan 8.280 nan 0.000 0.509 151 K N 2.495 123.107 120.400 0.352 0.000 2.230 151 K HA 0.105 4.422 4.320 -0.005 0.000 0.253 151 K C -2.052 174.760 176.600 0.354 0.000 1.008 151 K CA -1.389 55.048 56.287 0.249 0.000 0.910 151 K CB 0.046 32.806 32.500 0.433 0.000 0.994 151 K HN 0.378 nan 8.250 nan 0.000 0.495 152 P HA 0.028 nan 4.420 nan 0.000 0.244 152 P C -0.955 176.330 177.300 -0.025 0.000 1.632 152 P CA -0.023 63.200 63.100 0.204 0.000 0.944 152 P CB -0.268 31.640 31.700 0.347 0.000 1.569 153 D N 0.250 120.593 120.400 -0.096 0.000 2.425 153 D HA 0.014 4.651 4.640 -0.005 0.000 0.247 153 D C 1.400 177.540 176.300 -0.267 0.000 1.147 153 D CA 0.057 53.996 54.000 -0.103 0.000 0.879 153 D CB 0.362 41.130 40.800 -0.053 0.000 1.179 153 D HN -0.034 nan 8.370 nan 0.000 0.456 154 N N 2.512 121.165 118.700 -0.078 0.000 2.364 154 N HA -0.135 4.602 4.740 -0.005 0.000 0.183 154 N C 1.210 176.671 175.510 -0.082 0.000 1.022 154 N CA 0.413 53.466 53.050 0.005 0.000 0.883 154 N CB 0.146 38.804 38.487 0.286 0.000 0.965 154 N HN 0.394 nan 8.380 nan 0.000 0.438 155 R N 0.515 120.965 120.500 -0.084 0.000 2.193 155 R HA -0.041 4.296 4.340 -0.005 0.000 0.229 155 R C 1.924 178.144 176.300 -0.134 0.000 1.110 155 R CA 0.594 56.652 56.100 -0.070 0.000 0.988 155 R CB -0.024 30.236 30.300 -0.067 0.000 0.871 155 R HN 0.119 nan 8.270 nan 0.000 0.458 156 V N -0.327 119.431 119.914 -0.260 0.000 2.379 156 V HA -0.185 3.932 4.120 -0.005 0.000 0.243 156 V C 1.643 177.591 176.094 -0.244 0.000 1.035 156 V CA 1.366 63.502 62.300 -0.273 0.000 1.035 156 V CB -0.516 31.094 31.823 -0.356 0.000 0.673 156 V HN 0.171 nan 8.190 nan 0.000 0.457 157 Y N 0.277 120.397 120.300 -0.300 0.000 2.333 157 Y HA -0.100 4.446 4.550 -0.006 0.000 0.290 157 Y C 2.608 178.245 175.900 -0.437 0.000 1.144 157 Y CA 0.641 58.423 58.100 -0.530 0.000 1.228 157 Y CB -0.493 37.168 38.460 -1.331 0.000 0.985 157 Y HN 0.242 nan 8.280 nan 0.000 0.542 158 E N 0.409 120.528 120.200 -0.134 0.000 2.072 158 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 158 E C 2.287 178.961 176.600 0.123 0.000 0.985 158 E CA 0.590 57.084 56.400 0.156 0.000 0.801 158 E CB -0.376 29.432 29.700 0.181 0.000 0.750 158 E HN 0.450 nan 8.360 nan 0.000 0.452 159 L N 0.389 121.643 121.223 0.051 0.000 2.051 159 L HA -0.267 4.070 4.340 -0.005 0.000 0.214 159 L C 2.547 179.453 176.870 0.060 0.000 1.076 159 L CA 1.512 56.374 54.840 0.037 0.000 0.758 159 L CB -0.502 41.560 42.059 0.004 0.000 0.890 159 L HN 0.097 nan 8.230 nan 0.000 0.433 160 A N -0.732 122.156 122.820 0.114 0.000 1.969 160 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 160 A C 2.262 179.952 177.584 0.177 0.000 1.169 160 A CA 1.728 53.846 52.037 0.136 0.000 0.635 160 A CB -0.420 18.694 19.000 0.190 0.000 0.810 160 A HN 0.492 nan 8.150 nan 0.000 0.445 161 E N -0.564 119.797 120.200 0.269 0.000 2.216 161 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 161 E C 2.039 178.716 176.600 0.128 0.000 0.988 161 E CA 0.890 57.443 56.400 0.255 0.000 0.834 161 E CB -0.048 29.837 29.700 0.308 0.000 0.772 161 E HN 0.768 nan 8.360 nan 0.000 0.479 162 Q N -0.556 119.297 119.800 0.088 0.000 2.204 162 Q HA 0.060 4.397 4.340 -0.005 0.000 0.198 162 Q C 2.058 178.050 176.000 -0.013 0.000 0.946 162 Q CA 0.847 56.674 55.803 0.040 0.000 0.859 162 Q CB 0.208 28.969 28.738 0.039 0.000 0.946 162 Q HN 0.238 nan 8.270 nan 0.000 0.474 163 A N 0.745 123.526 122.820 -0.066 0.000 1.968 163 A HA -0.045 4.272 4.320 -0.005 0.000 0.217 163 A C 1.923 179.269 177.584 -0.397 0.000 1.169 163 A CA 0.796 52.706 52.037 -0.210 0.000 0.638 163 A CB -0.315 18.536 19.000 -0.248 0.000 0.812 163 A HN 0.241 nan 8.150 nan 0.000 0.446 164 L N -1.170 119.905 121.223 -0.247 0.000 2.418 164 L HA 0.147 4.484 4.340 -0.005 0.000 0.218 164 L C 1.605 178.476 176.870 0.001 0.000 1.125 164 L CA 0.533 55.291 54.840 -0.137 0.000 0.835 164 L CB -0.337 41.718 42.059 -0.006 0.000 0.953 164 L HN 0.554 nan 8.230 nan 0.000 0.454 165 G N 1.292 110.098 108.800 0.009 0.000 2.295 165 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.287 165 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.287 165 G C -0.281 174.652 174.900 0.056 0.000 1.055 165 G CA 0.200 45.322 45.100 0.038 0.000 0.922 165 G HN 0.251 nan 8.290 nan 0.000 0.503 166 L N -1.227 120.040 121.223 0.074 0.000 2.415 166 L HA 0.562 4.899 4.340 -0.005 0.000 0.256 166 L C -0.169 176.764 176.870 0.104 0.000 1.010 166 L CA -1.295 53.598 54.840 0.087 0.000 0.826 166 L CB 1.864 43.984 42.059 0.103 0.000 1.405 166 L HN 0.126 nan 8.230 nan 0.000 0.410 167 D N 0.045 120.497 120.400 0.087 0.000 2.339 167 D HA 0.142 4.779 4.640 -0.005 0.000 0.245 167 D C 1.196 177.566 176.300 0.117 0.000 1.115 167 D CA -0.253 53.788 54.000 0.069 0.000 0.917 167 D CB 1.117 41.935 40.800 0.031 0.000 1.192 167 D HN 0.494 nan 8.370 nan 0.000 0.428 168 R N 1.007 121.540 120.500 0.056 0.000 2.211 168 R HA -0.157 4.180 4.340 -0.005 0.000 0.240 168 R C 1.363 177.759 176.300 0.160 0.000 1.144 168 R CA 1.629 57.754 56.100 0.042 0.000 0.992 168 R CB -0.720 29.285 30.300 -0.491 0.000 0.869 168 R HN 0.374 nan 8.270 nan 0.000 0.462 169 S N 0.314 116.060 115.700 0.076 0.000 2.481 169 S HA 0.129 4.597 4.470 -0.005 0.000 0.231 169 S C 1.761 176.453 174.600 0.152 0.000 0.996 169 S CA 0.411 58.670 58.200 0.099 0.000 0.942 169 S CB 0.378 63.602 63.200 0.040 0.000 0.768 169 S HN 0.480 nan 8.310 nan 0.000 0.520 170 A N 0.599 123.516 122.820 0.162 0.000 2.465 170 A HA 0.587 4.904 4.320 -0.005 0.000 0.255 170 A C 0.381 178.075 177.584 0.185 0.000 1.274 170 A CA -0.421 51.708 52.037 0.154 0.000 0.920 170 A CB -0.054 19.014 19.000 0.112 0.000 1.033 170 A HN 0.526 nan 8.150 nan 0.000 0.516 171 I N 1.012 121.745 120.570 0.273 0.000 2.382 171 I HA 0.266 4.433 4.170 -0.005 0.000 0.286 171 I C -0.889 175.371 176.117 0.237 0.000 1.002 171 I CA -0.888 60.565 61.300 0.256 0.000 1.135 171 I CB 1.832 40.059 38.000 0.379 0.000 1.288 171 I HN 0.097 nan 8.210 nan 0.000 0.448 172 L N 7.392 128.683 121.223 0.113 0.000 2.319 172 L HA 0.326 4.663 4.340 -0.005 0.000 0.280 172 L C -0.920 175.923 176.870 -0.045 0.000 1.099 172 L CA 0.297 55.202 54.840 0.108 0.000 0.828 172 L CB 0.478 42.582 42.059 0.075 0.000 1.150 172 L HN 0.368 nan 8.230 nan 0.000 0.442 173 F N 5.969 125.839 119.950 -0.133 0.000 2.371 173 F HA 0.516 5.040 4.527 -0.005 0.000 0.363 173 F C -0.568 175.178 175.800 -0.090 0.000 1.122 173 F CA -0.507 57.335 58.000 -0.264 0.000 1.129 173 F CB 0.969 39.758 39.000 -0.351 0.000 1.173 173 F HN 0.189 nan 8.300 nan 0.000 0.489 174 V N 5.476 124.975 119.914 -0.692 0.000 2.370 174 V HA 0.585 4.703 4.120 -0.005 0.000 0.283 174 V C -0.353 175.484 176.094 -0.427 0.000 1.023 174 V CA -0.335 61.754 62.300 -0.352 0.000 0.857 174 V CB 1.257 32.986 31.823 -0.156 0.000 0.985 174 V HN 0.791 nan 8.190 nan 0.000 0.443 175 S N 2.654 118.281 115.700 -0.121 0.000 2.537 175 S HA 0.425 4.892 4.470 -0.005 0.000 0.270 175 S C 0.610 175.333 174.600 0.206 0.000 1.142 175 S CA -0.290 57.902 58.200 -0.013 0.000 0.870 175 S CB 2.358 65.573 63.200 0.024 0.000 1.112 175 S HN 0.615 nan 8.310 nan 0.000 0.466 176 S N 2.098 117.890 115.700 0.154 0.000 2.439 176 S HA 0.155 4.622 4.470 -0.005 0.000 0.224 176 S C 0.375 175.200 174.600 0.376 0.000 1.029 176 S CA 0.298 58.614 58.200 0.193 0.000 0.946 176 S CB -0.217 63.026 63.200 0.072 0.000 0.797 176 S HN 0.718 nan 8.310 nan 0.000 0.504 177 N N 2.141 120.931 118.700 0.150 0.000 2.399 177 N HA 0.344 5.081 4.740 -0.005 0.000 0.259 177 N C 0.580 175.993 175.510 -0.161 0.000 1.160 177 N CA 0.024 53.031 53.050 -0.071 0.000 0.946 177 N CB 1.031 39.200 38.487 -0.531 0.000 1.156 177 N HN 0.235 nan 8.380 nan 0.000 0.489 178 A N 3.310 126.093 122.820 -0.062 0.000 2.131 178 A HA -0.134 4.183 4.320 -0.005 0.000 0.220 178 A C 1.681 178.977 177.584 -0.481 0.000 1.158 178 A CA 0.789 52.521 52.037 -0.508 0.000 0.665 178 A CB -0.620 17.809 19.000 -0.952 0.000 0.795 178 A HN 0.904 nan 8.150 nan 0.000 0.460 179 W N -1.099 120.106 121.300 -0.157 0.000 2.576 179 W HA 0.019 4.677 4.660 -0.004 0.000 0.270 179 W C 0.880 177.402 176.519 0.005 0.000 1.255 179 W CA 0.842 58.106 57.345 -0.134 0.000 1.314 179 W CB -0.489 28.926 29.460 -0.076 0.000 1.101 179 W HN 0.344 nan 8.180 nan 0.000 0.595 180 D N 1.537 121.732 120.400 -0.341 0.000 2.213 180 D HA 0.008 4.645 4.640 -0.005 0.000 0.205 180 D C 2.416 178.758 176.300 0.070 0.000 0.961 180 D CA 1.809 55.715 54.000 -0.156 0.000 0.853 180 D CB -0.203 40.303 40.800 -0.489 0.000 0.967 180 D HN 0.055 nan 8.370 nan 0.000 0.496 181 A N -0.716 122.162 122.820 0.097 0.000 2.119 181 A HA -0.037 4.280 4.320 -0.005 0.000 0.217 181 A C 2.191 179.845 177.584 0.117 0.000 1.153 181 A CA 1.476 53.643 52.037 0.218 0.000 0.692 181 A CB -0.469 18.719 19.000 0.313 0.000 0.799 181 A HN 0.218 nan 8.150 nan 0.000 0.458 182 T N -0.652 113.927 114.554 0.042 0.000 2.851 182 T HA 0.046 4.393 4.350 -0.005 0.000 0.262 182 T C 2.005 176.685 174.700 -0.034 0.000 1.043 182 T CA 1.206 63.281 62.100 -0.042 0.000 1.140 182 T CB -0.369 68.439 68.868 -0.100 0.000 0.872 182 T HN 0.525 nan 8.240 nan 0.000 0.446 183 G N 1.113 109.988 108.800 0.125 0.000 2.402 183 G HA2 -0.015 3.942 3.960 -0.005 0.000 0.216 183 G HA3 -0.015 3.942 3.960 -0.005 0.000 0.216 183 G C 1.818 176.691 174.900 -0.044 0.000 1.162 183 G CA 0.857 46.118 45.100 0.268 0.000 0.777 183 G HN 0.544 nan 8.290 nan 0.000 0.539 184 A N 0.334 122.846 122.820 -0.513 0.000 1.933 184 A HA 0.008 4.325 4.320 -0.005 0.000 0.218 184 A C 2.410 179.893 177.584 -0.168 0.000 1.175 184 A CA 1.584 53.134 52.037 -0.812 0.000 0.628 184 A CB -0.348 17.898 19.000 -1.257 0.000 0.814 184 A HN 0.217 nan 8.150 nan 0.000 0.444 185 R N -1.609 118.828 120.500 -0.105 0.000 2.115 185 R HA -0.080 4.257 4.340 -0.005 0.000 0.226 185 R C 1.767 178.045 176.300 -0.036 0.000 1.100 185 R CA 1.217 57.277 56.100 -0.068 0.000 0.980 185 R CB -0.623 29.588 30.300 -0.149 0.000 0.875 185 R HN 0.637 nan 8.270 nan 0.000 0.445 186 Y N -0.428 119.876 120.300 0.006 0.000 2.200 186 Y HA -0.179 4.368 4.550 -0.005 0.000 0.290 186 Y C 2.029 177.936 175.900 0.013 0.000 1.137 186 Y CA 0.846 58.956 58.100 0.016 0.000 1.163 186 Y CB -0.841 37.650 38.460 0.052 0.000 0.988 186 Y HN -0.005 nan 8.280 nan 0.000 0.518 187 F N -0.341 119.624 119.950 0.024 0.000 2.161 187 F HA 0.009 4.533 4.527 -0.006 0.000 0.300 187 F C 2.038 177.709 175.800 -0.215 0.000 1.089 187 F CA 2.069 60.009 58.000 -0.101 0.000 1.282 187 F CB -0.172 38.705 39.000 -0.205 0.000 1.010 187 F HN 0.111 nan 8.300 nan 0.000 0.485 188 G N -2.033 106.673 108.800 -0.156 0.000 2.613 188 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.199 188 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.199 188 G C 0.073 174.904 174.900 -0.116 0.000 0.991 188 G CA -0.316 44.642 45.100 -0.236 0.000 0.756 188 G HN 0.119 nan 8.290 nan 0.000 0.515 189 F N 2.075 122.066 119.950 0.068 0.000 2.518 189 F HA 0.473 4.997 4.527 -0.005 0.000 0.359 189 F C -1.722 174.124 175.800 0.076 0.000 1.118 189 F CA -1.885 56.168 58.000 0.088 0.000 1.287 189 F CB 0.506 39.554 39.000 0.080 0.000 1.132 189 F HN -0.162 nan 8.300 nan 0.000 0.587 190 P HA 0.175 nan 4.420 nan 0.000 0.276 190 P C -0.867 176.629 177.300 0.327 0.000 1.230 190 P CA -0.082 63.173 63.100 0.259 0.000 0.776 190 P CB 0.782 32.709 31.700 0.378 0.000 0.888 191 T N 2.560 117.238 114.554 0.207 0.000 2.829 191 T HA 0.371 4.718 4.350 -0.005 0.000 0.280 191 T C -0.826 174.073 174.700 0.331 0.000 0.999 191 T CA -0.299 61.964 62.100 0.273 0.000 0.983 191 T CB 0.813 69.799 68.868 0.198 0.000 0.968 191 T HN 0.343 nan 8.240 nan 0.000 0.446 192 C N 5.172 124.684 119.300 0.353 0.000 2.293 192 C HA 0.651 5.108 4.460 -0.005 0.000 0.323 192 C C -0.870 174.304 174.990 0.306 0.000 1.240 192 C CA -0.956 58.273 59.018 0.352 0.000 1.497 192 C CB -0.923 26.964 27.740 0.244 0.000 2.171 192 C HN 0.945 nan 8.230 nan 0.000 0.465 193 W N 8.255 129.602 121.300 0.078 0.000 2.331 193 W HA 0.565 5.221 4.660 -0.006 0.000 0.306 193 W C -0.636 175.908 176.519 0.041 0.000 1.162 193 W CA -1.408 55.978 57.345 0.069 0.000 1.232 193 W CB 0.563 30.052 29.460 0.048 0.000 1.235 193 W HN 0.486 nan 8.180 nan 0.000 0.479 194 I N 7.014 127.508 120.570 -0.127 0.000 2.308 194 I HA -0.013 4.154 4.170 -0.005 0.000 0.293 194 I C 0.015 175.735 176.117 -0.663 0.000 1.078 194 I CA -0.273 60.842 61.300 -0.308 0.000 1.292 194 I CB 0.105 37.992 38.000 -0.188 0.000 1.423 194 I HN 0.388 nan 8.210 nan 0.000 0.493 195 N N 6.453 124.710 118.700 -0.740 0.000 2.816 195 N HA 0.273 5.010 4.740 -0.005 0.000 0.236 195 N C 0.924 176.182 175.510 -0.421 0.000 1.076 195 N CA -0.298 52.261 53.050 -0.817 0.000 0.902 195 N CB 0.618 38.428 38.487 -1.129 0.000 1.149 195 N HN 0.357 nan 8.380 nan 0.000 0.506 196 R N 0.132 120.438 120.500 -0.324 0.000 2.127 196 R HA 0.096 4.433 4.340 -0.005 0.000 0.217 196 R C 0.618 176.838 176.300 -0.134 0.000 1.074 196 R CA 1.020 56.989 56.100 -0.218 0.000 0.991 196 R CB 0.236 30.392 30.300 -0.240 0.000 0.895 196 R HN 0.270 nan 8.270 nan 0.000 0.450 197 T N -0.117 114.372 114.554 -0.108 0.000 3.188 197 T HA 0.141 4.488 4.350 -0.005 0.000 0.250 197 T C 0.851 175.537 174.700 -0.024 0.000 1.077 197 T CA 0.548 62.627 62.100 -0.034 0.000 0.967 197 T CB 0.673 69.552 68.868 0.018 0.000 1.006 197 T HN 0.534 nan 8.240 nan 0.000 0.552 198 G N 2.852 111.608 108.800 -0.074 0.000 2.305 198 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.287 198 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.287 198 G C 0.032 174.958 174.900 0.043 0.000 1.036 198 G CA -0.354 44.725 45.100 -0.035 0.000 0.887 198 G HN 0.450 nan 8.290 nan 0.000 0.505 199 N N -0.891 117.853 118.700 0.073 0.000 2.381 199 N HA 0.493 5.230 4.740 -0.005 0.000 0.254 199 N C 0.777 176.547 175.510 0.434 0.000 1.264 199 N CA 0.461 53.660 53.050 0.247 0.000 0.942 199 N CB 1.389 40.090 38.487 0.355 0.000 1.190 199 N HN 0.649 nan 8.380 nan 0.000 0.495 200 V N -1.156 119.007 119.914 0.416 0.000 2.630 200 V HA 0.478 4.595 4.120 -0.005 0.000 0.305 200 V C 0.175 176.486 176.094 0.363 0.000 1.046 200 V CA -1.035 61.507 62.300 0.403 0.000 0.934 200 V CB 0.854 32.809 31.823 0.220 0.000 1.003 200 V HN 0.344 nan 8.190 nan 0.000 0.451 201 F N 2.117 122.055 119.950 -0.020 0.000 2.490 201 F HA 0.327 4.851 4.527 -0.005 0.000 0.336 201 F C 1.157 176.850 175.800 -0.177 0.000 1.178 201 F CA -0.095 57.665 58.000 -0.400 0.000 1.301 201 F CB 0.412 39.128 39.000 -0.473 0.000 1.175 201 F HN 0.664 nan 8.300 nan 0.000 0.593 202 E N 2.038 121.798 120.200 -0.732 0.000 2.408 202 E HA -0.008 4.339 4.350 -0.005 0.000 0.259 202 E C -0.255 176.216 176.600 -0.214 0.000 1.110 202 E CA 0.048 56.203 56.400 -0.408 0.000 0.929 202 E CB 0.323 29.735 29.700 -0.481 0.000 0.971 202 E HN 0.413 nan 8.360 nan 0.000 0.438 203 E N 1.508 121.647 120.200 -0.101 0.000 2.698 203 E HA 0.149 4.496 4.350 -0.005 0.000 0.242 203 E C 0.115 176.700 176.600 -0.025 0.000 1.243 203 E CA -0.166 56.215 56.400 -0.032 0.000 1.483 203 E CB 0.000 29.697 29.700 -0.005 0.000 1.495 203 E HN 0.360 nan 8.360 nan 0.000 0.440 204 M N -0.552 119.025 119.600 -0.039 0.000 2.655 204 M HA 0.193 4.670 4.480 -0.005 0.000 0.311 204 M C 0.874 177.232 176.300 0.097 0.000 1.229 204 M CA -0.085 55.226 55.300 0.019 0.000 0.972 204 M CB 0.742 33.346 32.600 0.008 0.000 1.366 204 M HN 0.397 nan 8.290 nan 0.000 0.500 205 G N 0.819 109.660 108.800 0.068 0.000 2.159 205 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.256 205 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.256 205 G C -0.179 174.732 174.900 0.018 0.000 0.977 205 G CA 0.253 45.407 45.100 0.091 0.000 0.652 205 G HN 0.470 nan 8.290 nan 0.000 0.531 206 Q N 0.199 119.977 119.800 -0.036 0.000 2.458 206 Q HA 0.793 5.130 4.340 -0.005 0.000 0.282 206 Q C -0.122 175.910 176.000 0.053 0.000 1.106 206 Q CA 0.203 55.939 55.803 -0.111 0.000 0.814 206 Q CB 1.963 30.489 28.738 -0.353 0.000 1.425 206 Q HN 0.710 nan 8.270 nan 0.000 0.437 207 T N -0.114 114.371 114.554 -0.115 0.000 2.971 207 T HA 0.684 5.031 4.350 -0.005 0.000 0.304 207 T C -2.709 171.737 174.700 -0.423 0.000 1.038 207 T CA -1.662 60.240 62.100 -0.331 0.000 1.007 207 T CB 1.571 70.298 68.868 -0.236 0.000 1.055 207 T HN 0.506 nan 8.240 nan 0.000 0.451 208 P HA 0.259 nan 4.420 nan 0.000 0.272 208 P C 0.015 177.111 177.300 -0.340 0.000 1.230 208 P CA -0.177 62.686 63.100 -0.394 0.000 0.788 208 P CB 0.984 32.460 31.700 -0.374 0.000 0.949 209 D N 0.149 120.328 120.400 -0.368 0.000 2.183 209 D HA -0.032 4.605 4.640 -0.005 0.000 0.203 209 D C 0.109 175.867 176.300 -0.903 0.000 0.969 209 D CA 1.529 55.071 54.000 -0.763 0.000 0.842 209 D CB 0.273 40.354 40.800 -1.199 0.000 0.957 209 D HN 0.463 nan 8.370 nan 0.000 0.484 210 W N 1.015 122.290 121.300 -0.041 0.000 2.998 210 W HA 0.400 5.058 4.660 -0.003 0.000 0.335 210 W C -0.310 176.212 176.519 0.006 0.000 1.110 210 W CA -0.657 56.669 57.345 -0.033 0.000 1.230 210 W CB 1.416 30.849 29.460 -0.045 0.000 1.405 210 W HN -0.294 nan 8.180 nan 0.000 0.493 211 E N 2.387 122.712 120.200 0.208 0.000 2.191 211 E HA 0.507 4.854 4.350 -0.005 0.000 0.263 211 E C -1.101 175.527 176.600 0.047 0.000 0.881 211 E CA -0.365 56.121 56.400 0.143 0.000 0.757 211 E CB 2.074 31.861 29.700 0.146 0.000 1.147 211 E HN 0.327 nan 8.360 nan 0.000 0.414 212 V N 0.930 120.821 119.914 -0.038 0.000 3.141 212 V HA 0.553 4.671 4.120 -0.005 0.000 0.312 212 V C 0.532 176.522 176.094 -0.174 0.000 1.157 212 V CA -0.052 62.199 62.300 -0.082 0.000 1.041 212 V CB 1.348 33.135 31.823 -0.061 0.000 1.071 212 V HN 0.757 nan 8.190 nan 0.000 0.441 213 T N -1.777 112.686 114.554 -0.152 0.000 3.022 213 T HA 0.439 4.786 4.350 -0.005 0.000 0.250 213 T C 0.614 175.201 174.700 -0.189 0.000 1.060 213 T CA 0.626 62.617 62.100 -0.181 0.000 1.013 213 T CB -0.447 68.341 68.868 -0.133 0.000 0.982 213 T HN 1.805 nan 8.240 nan 0.000 0.508 214 S N -0.781 114.822 115.700 -0.161 0.000 2.636 214 S HA 0.478 4.946 4.470 -0.005 0.000 0.268 214 S C 0.143 174.672 174.600 -0.119 0.000 1.159 214 S CA -0.924 57.177 58.200 -0.164 0.000 0.815 214 S CB 0.852 63.973 63.200 -0.132 0.000 1.130 214 S HN 0.053 nan 8.310 nan 0.000 0.471 215 L N 0.754 121.913 121.223 -0.107 0.000 2.465 215 L HA 0.112 4.449 4.340 -0.005 0.000 0.224 215 L C 2.676 179.526 176.870 -0.034 0.000 1.145 215 L CA 0.635 55.446 54.840 -0.049 0.000 0.834 215 L CB -0.313 41.711 42.059 -0.059 0.000 0.944 215 L HN 0.715 nan 8.230 nan 0.000 0.451 216 R N -0.598 119.870 120.500 -0.054 0.000 2.105 216 R HA -0.167 4.170 4.340 -0.005 0.000 0.239 216 R C 2.261 178.533 176.300 -0.047 0.000 1.135 216 R CA 1.392 57.465 56.100 -0.044 0.000 0.967 216 R CB -0.348 29.923 30.300 -0.049 0.000 0.861 216 R HN 0.394 nan 8.270 nan 0.000 0.442 217 A N 0.319 123.100 122.820 -0.066 0.000 2.014 217 A HA -0.043 4.274 4.320 -0.005 0.000 0.218 217 A C 2.224 179.731 177.584 -0.128 0.000 1.163 217 A CA 0.854 52.837 52.037 -0.090 0.000 0.652 217 A CB -0.113 18.833 19.000 -0.089 0.000 0.808 217 A HN 0.104 nan 8.150 nan 0.000 0.449 218 V N -0.311 119.550 119.914 -0.087 0.000 2.358 218 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 218 V C 2.464 178.554 176.094 -0.007 0.000 1.047 218 V CA 1.884 64.131 62.300 -0.087 0.000 1.035 218 V CB -0.714 31.140 31.823 0.050 0.000 0.658 218 V HN 0.359 nan 8.190 nan 0.000 0.452 219 V N -0.032 119.920 119.914 0.063 0.000 2.759 219 V HA -0.192 3.925 4.120 -0.005 0.000 0.256 219 V C 2.164 178.310 176.094 0.086 0.000 1.080 219 V CA 1.642 64.026 62.300 0.140 0.000 1.101 219 V CB -0.667 31.193 31.823 0.062 0.000 0.698 219 V HN 0.612 nan 8.190 nan 0.000 0.477 220 E N -0.461 119.714 120.200 -0.042 0.000 2.478 220 E HA 0.025 4.372 4.350 -0.005 0.000 0.194 220 E C 1.659 178.141 176.600 -0.197 0.000 1.045 220 E CA -0.067 56.283 56.400 -0.082 0.000 0.868 220 E CB 0.147 29.800 29.700 -0.079 0.000 0.885 220 E HN 0.315 nan 8.360 nan 0.000 0.505 221 L N 0.066 121.046 121.223 -0.405 0.000 2.551 221 L HA 0.044 4.381 4.340 -0.005 0.000 0.228 221 L C 0.135 176.528 176.870 -0.795 0.000 1.153 221 L CA 1.224 55.633 54.840 -0.718 0.000 0.851 221 L CB -0.205 41.178 42.059 -1.128 0.000 0.959 221 L HN -0.007 nan 8.230 nan 0.000 0.451 222 F N -1.320 118.551 119.950 -0.132 0.000 2.809 222 F HA 0.765 5.293 4.527 0.002 0.000 0.347 222 F C 0.861 176.622 175.800 -0.065 0.000 1.306 222 F CA -0.157 57.787 58.000 -0.093 0.000 1.084 222 F CB -0.194 38.755 39.000 -0.084 0.000 1.761 222 F HN -0.293 nan 8.300 nan 0.000 0.485 223 E N 0.000 120.314 120.200 0.190 0.000 2.725 223 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 223 E CA 0.000 nan 56.400 nan 0.000 0.976 223 E CB 0.000 nan 29.700 nan 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440