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 2fxf_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAKYEYXX XQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAMYYFTY DPWIGKLLYL EDFFVMSDYR DATA SEQUENCE GFGIGSEILK NLSQVAMRCR CSSMHFLVAE WNEPSINFYK RRGASDLXXX DATA SEQUENCE EGWRLFKIDK EYLLKMATEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.718 52.037 -0.531 0.000 0.836 2 A CB 0.000 18.655 19.000 -0.575 0.000 0.831 3 K N 0.124 120.424 120.400 -0.166 0.000 2.221 3 K HA 0.873 5.199 4.320 0.009 0.000 0.243 3 K C -0.610 176.060 176.600 0.117 0.000 0.968 3 K CA -0.046 56.211 56.287 -0.050 0.000 0.846 3 K CB 0.829 33.284 32.500 -0.075 0.000 1.141 3 K HN 1.558 nan 8.250 nan 0.000 0.434 4 F N -2.447 117.510 119.950 0.011 0.000 2.773 4 F HA 0.719 5.252 4.527 0.010 0.000 0.314 4 F C -1.232 174.597 175.800 0.048 0.000 1.160 4 F CA -1.354 56.668 58.000 0.036 0.000 0.920 4 F CB 0.781 39.800 39.000 0.031 0.000 1.323 4 F HN 0.292 nan 8.300 nan 0.000 0.457 5 V N 2.961 123.039 119.914 0.274 0.000 2.656 5 V HA 0.508 4.634 4.120 0.009 0.000 0.307 5 V C -0.776 175.480 176.094 0.270 0.000 1.051 5 V CA -0.713 61.697 62.300 0.182 0.000 0.893 5 V CB 2.023 33.914 31.823 0.113 0.000 0.999 5 V HN 0.598 nan 8.190 nan 0.000 0.426 6 I N 5.552 126.267 120.570 0.241 0.000 2.336 6 I HA 0.616 4.791 4.170 0.009 0.000 0.292 6 I C 0.183 176.389 176.117 0.148 0.000 0.991 6 I CA -0.227 61.194 61.300 0.202 0.000 1.227 6 I CB 1.322 39.442 38.000 0.199 0.000 1.366 6 I HN 0.807 nan 8.210 nan 0.000 0.466 7 R N 5.540 126.127 120.500 0.145 0.000 2.799 7 R HA 0.740 5.086 4.340 0.009 0.000 0.270 7 R C -3.161 173.231 176.300 0.154 0.000 1.010 7 R CA -1.929 54.250 56.100 0.132 0.000 0.916 7 R CB 0.983 31.352 30.300 0.116 0.000 1.228 7 R HN 0.125 nan 8.270 nan 0.000 0.469 8 P HA 0.031 nan 4.420 nan 0.000 0.266 8 P C -0.550 176.874 177.300 0.207 0.000 1.195 8 P CA 0.105 63.321 63.100 0.192 0.000 0.768 8 P CB 0.707 32.512 31.700 0.175 0.000 0.838 9 A N 2.923 125.903 122.820 0.267 0.000 2.466 9 A HA 0.481 4.807 4.320 0.009 0.000 0.238 9 A C 0.700 178.474 177.584 0.317 0.000 1.074 9 A CA 0.437 52.651 52.037 0.295 0.000 0.774 9 A CB -0.424 18.831 19.000 0.426 0.000 1.015 9 A HN 0.626 nan 8.150 nan 0.000 0.498 10 T N -2.510 112.104 114.554 0.099 0.000 2.910 10 T HA 0.628 4.983 4.350 0.009 0.000 0.287 10 T C 1.070 175.336 174.700 -0.722 0.000 1.050 10 T CA -0.023 61.998 62.100 -0.131 0.000 1.011 10 T CB 1.300 70.118 68.868 -0.084 0.000 1.195 10 T HN 1.368 nan 8.240 nan 0.000 0.540 11 A N 0.345 122.514 122.820 -1.085 0.000 1.978 11 A HA 0.228 4.553 4.320 0.009 0.000 0.220 11 A C 2.436 179.719 177.584 -0.502 0.000 1.170 11 A CA 1.831 53.170 52.037 -1.163 0.000 0.636 11 A CB -1.456 17.146 19.000 -0.662 0.000 0.810 11 A HN 1.305 nan 8.150 nan 0.000 0.448 12 A N -0.482 122.152 122.820 -0.309 0.000 2.167 12 A HA -0.018 4.307 4.320 0.009 0.000 0.214 12 A C 1.296 178.796 177.584 -0.141 0.000 1.151 12 A CA 1.257 53.191 52.037 -0.170 0.000 0.735 12 A CB -0.279 18.654 19.000 -0.112 0.000 0.802 12 A HN 0.417 nan 8.150 nan 0.000 0.467 13 D N -0.880 119.428 120.400 -0.154 0.000 2.363 13 D HA -0.009 4.637 4.640 0.009 0.000 0.226 13 D C 1.470 177.729 176.300 -0.068 0.000 1.020 13 D CA 0.316 54.264 54.000 -0.087 0.000 0.892 13 D CB -0.358 40.432 40.800 -0.017 0.000 0.900 13 D HN 0.432 nan 8.370 nan 0.000 0.531 14 C N 0.747 120.001 119.300 -0.076 0.000 2.440 14 C HA -0.122 4.344 4.460 0.009 0.000 0.278 14 C C 2.997 177.955 174.990 -0.052 0.000 1.295 14 C CA 1.248 60.262 59.018 -0.005 0.000 1.738 14 C CB -0.834 26.927 27.740 0.035 0.000 1.987 14 C HN 0.442 nan 8.230 nan 0.000 0.492 15 S N 1.107 116.760 115.700 -0.079 0.000 2.368 15 S HA -0.199 4.276 4.470 0.009 0.000 0.225 15 S C 1.383 175.884 174.600 -0.165 0.000 1.030 15 S CA 1.911 60.050 58.200 -0.102 0.000 0.999 15 S CB -0.595 62.554 63.200 -0.084 0.000 0.844 15 S HN 0.629 nan 8.310 nan 0.000 0.459 16 D N 1.589 121.874 120.400 -0.192 0.000 2.144 16 D HA -0.011 4.635 4.640 0.009 0.000 0.200 16 D C 2.022 178.138 176.300 -0.307 0.000 0.978 16 D CA 1.416 55.254 54.000 -0.271 0.000 0.833 16 D CB -0.234 40.428 40.800 -0.231 0.000 0.961 16 D HN 0.467 nan 8.370 nan 0.000 0.470 17 I N 0.810 121.229 120.570 -0.251 0.000 2.163 17 I HA -0.266 3.910 4.170 0.009 0.000 0.243 17 I C 2.491 178.362 176.117 -0.411 0.000 1.085 17 I CA 0.599 61.678 61.300 -0.368 0.000 1.347 17 I CB -0.186 37.742 38.000 -0.119 0.000 1.044 17 I HN -0.005 nan 8.210 nan 0.000 0.408 18 L N 1.116 122.196 121.223 -0.238 0.000 2.079 18 L HA -0.215 4.131 4.340 0.009 0.000 0.210 18 L C 2.650 179.383 176.870 -0.228 0.000 1.081 18 L CA 1.776 56.499 54.840 -0.195 0.000 0.752 18 L CB -0.731 41.257 42.059 -0.119 0.000 0.896 18 L HN 0.141 nan 8.230 nan 0.000 0.433 19 R N -0.846 119.502 120.500 -0.254 0.000 2.081 19 R HA -0.134 4.211 4.340 0.009 0.000 0.235 19 R C 2.188 178.320 176.300 -0.279 0.000 1.131 19 R CA 1.682 57.639 56.100 -0.239 0.000 0.960 19 R CB -0.302 29.830 30.300 -0.280 0.000 0.856 19 R HN 0.447 nan 8.270 nan 0.000 0.436 20 L N 0.254 121.230 121.223 -0.411 0.000 2.179 20 L HA -0.066 4.279 4.340 0.009 0.000 0.208 20 L C 2.395 178.974 176.870 -0.485 0.000 1.096 20 L CA 0.688 55.241 54.840 -0.478 0.000 0.779 20 L CB -0.232 41.438 42.059 -0.648 0.000 0.922 20 L HN 0.234 nan 8.230 nan 0.000 0.443 21 I N 0.114 120.413 120.570 -0.451 0.000 2.163 21 I HA -0.322 3.854 4.170 0.009 0.000 0.243 21 I C 2.484 178.530 176.117 -0.118 0.000 1.085 21 I CA 1.539 62.773 61.300 -0.110 0.000 1.347 21 I CB -0.152 37.806 38.000 -0.071 0.000 1.044 21 I HN 0.195 nan 8.210 nan 0.000 0.408 22 K N 0.378 120.685 120.400 -0.155 0.000 2.097 22 K HA -0.157 4.169 4.320 0.009 0.000 0.205 22 K C 1.959 178.473 176.600 -0.143 0.000 1.050 22 K CA 1.170 57.390 56.287 -0.111 0.000 0.938 22 K CB -0.053 32.391 32.500 -0.094 0.000 0.718 22 K HN 0.367 nan 8.250 nan 0.000 0.442 23 E N 0.588 120.630 120.200 -0.264 0.000 2.106 23 E HA -0.186 4.170 4.350 0.009 0.000 0.192 23 E C 1.939 178.174 176.600 -0.607 0.000 0.984 23 E CA 0.746 56.928 56.400 -0.362 0.000 0.806 23 E CB -0.017 29.477 29.700 -0.343 0.000 0.750 23 E HN 0.118 nan 8.360 nan 0.000 0.458 24 L N 1.088 121.840 121.223 -0.786 0.000 2.072 24 L HA -0.030 4.316 4.340 0.009 0.000 0.205 24 L C 2.236 179.116 176.870 0.016 0.000 1.079 24 L CA 1.796 56.345 54.840 -0.485 0.000 0.752 24 L CB -0.652 41.273 42.059 -0.224 0.000 0.906 24 L HN -0.003 nan 8.230 nan 0.000 0.436 25 A N -0.279 122.570 122.820 0.050 0.000 1.873 25 A HA -0.331 3.995 4.320 0.009 0.000 0.218 25 A C 2.456 180.198 177.584 0.265 0.000 1.193 25 A CA 2.297 54.461 52.037 0.211 0.000 0.629 25 A CB -0.753 18.316 19.000 0.115 0.000 0.826 25 A HN 0.501 nan 8.150 nan 0.000 0.447 26 K N -1.864 118.616 120.400 0.134 0.000 2.074 26 K HA -0.234 4.091 4.320 0.009 0.000 0.209 26 K C 1.923 178.623 176.600 0.167 0.000 1.048 26 K CA 2.027 58.391 56.287 0.128 0.000 0.926 26 K CB -0.407 32.134 32.500 0.069 0.000 0.713 26 K HN 0.606 nan 8.250 nan 0.000 0.444 27 Y N 1.295 121.649 120.300 0.090 0.000 2.274 27 Y HA -0.170 4.387 4.550 0.011 0.000 0.290 27 Y C 1.201 177.224 175.900 0.204 0.000 1.145 27 Y CA 1.754 59.954 58.100 0.165 0.000 1.203 27 Y CB 0.248 38.869 38.460 0.268 0.000 0.984 27 Y HN 0.177 nan 8.280 nan 0.000 0.533 28 E N -1.609 118.783 120.200 0.319 0.000 2.474 28 E HA 0.056 4.412 4.350 0.009 0.000 0.194 28 E C -0.892 175.479 176.600 -0.381 0.000 1.041 28 E CA 0.084 56.581 56.400 0.162 0.000 0.874 28 E CB 0.293 30.061 29.700 0.113 0.000 0.914 28 E HN 0.357 nan 8.360 nan 0.000 0.498 34 V N 3.987 123.869 119.914 -0.054 0.000 2.408 34 V HA 0.168 4.294 4.120 0.009 0.000 0.267 34 V C 1.034 177.105 176.094 -0.039 0.000 1.047 34 V CA 0.532 62.806 62.300 -0.042 0.000 0.937 34 V CB 0.573 32.375 31.823 -0.034 0.000 0.999 34 V HN 0.558 nan 8.190 nan 0.000 0.472 35 I N 2.839 123.387 120.570 -0.036 0.000 4.018 35 I HA 0.361 4.536 4.170 0.009 0.000 0.337 35 I C 0.474 176.572 176.117 -0.031 0.000 1.327 35 I CA 0.060 61.341 61.300 -0.033 0.000 1.100 35 I CB 0.417 38.397 38.000 -0.033 0.000 1.025 35 I HN 0.403 nan 8.210 nan 0.000 0.396 36 L N 2.918 124.123 121.223 -0.031 0.000 2.426 36 L HA 0.366 4.712 4.340 0.009 0.000 0.271 36 L C 0.764 177.618 176.870 -0.027 0.000 1.169 36 L CA 0.636 55.459 54.840 -0.029 0.000 0.836 36 L CB 0.963 43.003 42.059 -0.032 0.000 1.112 36 L HN 0.508 nan 8.230 nan 0.000 0.465 37 T N -0.337 114.206 114.554 -0.019 0.000 2.936 37 T HA 0.359 4.715 4.350 0.009 0.000 0.282 37 T C 0.835 175.532 174.700 -0.005 0.000 1.003 37 T CA -0.596 61.495 62.100 -0.015 0.000 1.005 37 T CB 0.892 69.754 68.868 -0.011 0.000 1.097 37 T HN 0.672 nan 8.240 nan 0.000 0.532 38 E N 0.008 120.205 120.200 -0.006 0.000 2.110 38 E HA -0.155 4.201 4.350 0.009 0.000 0.193 38 E C 2.019 178.639 176.600 0.033 0.000 0.988 38 E CA 1.021 57.424 56.400 0.006 0.000 0.804 38 E CB -0.040 29.654 29.700 -0.009 0.000 0.745 38 E HN 0.715 nan 8.360 nan 0.000 0.458 39 K N 0.891 121.305 120.400 0.024 0.000 2.057 39 K HA -0.186 4.140 4.320 0.009 0.000 0.207 39 K C 1.561 178.191 176.600 0.050 0.000 1.049 39 K CA 1.695 58.002 56.287 0.033 0.000 0.931 39 K CB 0.121 32.630 32.500 0.016 0.000 0.714 39 K HN -0.012 nan 8.250 nan 0.000 0.440 40 D N 1.010 121.433 120.400 0.037 0.000 2.092 40 D HA -0.189 4.456 4.640 0.009 0.000 0.193 40 D C 1.950 178.309 176.300 0.099 0.000 0.994 40 D CA 0.927 54.950 54.000 0.039 0.000 0.828 40 D CB -0.318 40.489 40.800 0.012 0.000 0.963 40 D HN 0.135 nan 8.370 nan 0.000 0.450 41 L N 0.643 121.937 121.223 0.118 0.000 2.081 41 L HA -0.166 4.179 4.340 0.009 0.000 0.212 41 L C 2.148 179.226 176.870 0.347 0.000 1.080 41 L CA 1.170 56.145 54.840 0.225 0.000 0.754 41 L CB -0.561 41.578 42.059 0.133 0.000 0.893 41 L HN 0.022 nan 8.230 nan 0.000 0.433 42 L N -0.855 120.514 121.223 0.244 0.000 2.023 42 L HA -0.120 4.225 4.340 0.009 0.000 0.205 42 L C 2.490 179.514 176.870 0.258 0.000 1.073 42 L CA 1.818 56.827 54.840 0.282 0.000 0.745 42 L CB -0.837 41.305 42.059 0.137 0.000 0.900 42 L HN 0.350 nan 8.230 nan 0.000 0.435 43 E N -0.282 120.012 120.200 0.158 0.000 2.106 43 E HA -0.202 4.154 4.350 0.009 0.000 0.192 43 E C 1.713 178.385 176.600 0.119 0.000 0.984 43 E CA 1.573 58.046 56.400 0.122 0.000 0.806 43 E CB -0.217 29.529 29.700 0.076 0.000 0.750 43 E HN 0.501 nan 8.360 nan 0.000 0.458 44 D N -1.040 119.436 120.400 0.128 0.000 2.183 44 D HA -0.015 4.631 4.640 0.009 0.000 0.203 44 D C 1.643 177.905 176.300 -0.065 0.000 0.969 44 D CA 1.376 55.463 54.000 0.144 0.000 0.842 44 D CB -0.288 40.615 40.800 0.172 0.000 0.957 44 D HN 0.366 nan 8.370 nan 0.000 0.484 45 G N -1.455 107.175 108.800 -0.284 0.000 2.719 45 G HA2 0.015 3.981 3.960 0.009 0.000 0.211 45 G HA3 0.015 3.981 3.960 0.009 0.000 0.211 45 G C 0.804 175.029 174.900 -1.126 0.000 1.140 45 G CA -0.132 44.274 45.100 -1.157 0.000 0.790 45 G HN 0.169 nan 8.290 nan 0.000 0.529 46 F N 0.548 120.422 119.950 -0.127 0.000 2.798 46 F HA 0.371 4.904 4.527 0.009 0.000 0.328 46 F C 1.775 177.557 175.800 -0.029 0.000 1.098 46 F CA -0.816 57.143 58.000 -0.069 0.000 1.172 46 F CB 0.500 39.486 39.000 -0.023 0.000 1.072 46 F HN 0.130 nan 8.300 nan 0.000 0.555 47 G N 0.062 108.908 108.800 0.077 0.000 2.525 47 G HA2 0.042 4.008 3.960 0.009 0.000 0.276 47 G HA3 0.042 4.008 3.960 0.009 0.000 0.276 47 G C 0.999 175.919 174.900 0.033 0.000 1.388 47 G CA -0.163 44.982 45.100 0.075 0.000 1.050 47 G HN 0.077 nan 8.290 nan 0.000 0.520 48 E N -0.649 119.585 120.200 0.057 0.000 2.110 48 E HA -0.118 4.237 4.350 0.009 0.000 0.193 48 E C 0.513 177.132 176.600 0.032 0.000 0.988 48 E CA 0.906 57.333 56.400 0.045 0.000 0.804 48 E CB -0.035 29.701 29.700 0.059 0.000 0.745 48 E HN 0.479 nan 8.360 nan 0.000 0.458 49 H N 0.763 119.786 119.070 -0.077 0.000 2.685 49 H HA 0.213 4.775 4.556 0.009 0.000 0.307 49 H C -2.499 172.642 175.328 -0.312 0.000 1.017 49 H CA -2.271 53.644 56.048 -0.222 0.000 1.237 49 H CB 1.323 30.897 29.762 -0.313 0.000 1.409 49 H HN -0.153 nan 8.280 nan 0.000 0.488 50 P HA 0.028 nan 4.420 nan 0.000 0.276 50 P C 0.065 176.786 177.300 -0.964 0.000 1.253 50 P CA -0.006 62.641 63.100 -0.756 0.000 0.766 50 P CB 0.221 31.459 31.700 -0.770 0.000 0.845 51 F N 2.491 122.103 119.950 -0.562 0.000 2.743 51 F HA 0.079 4.612 4.527 0.009 0.000 0.297 51 F C 0.956 176.617 175.800 -0.232 0.000 1.131 51 F CA 0.527 58.352 58.000 -0.292 0.000 1.426 51 F CB -0.083 38.875 39.000 -0.070 0.000 1.116 51 F HN 0.323 nan 8.300 nan 0.000 0.583 52 Y N -2.982 117.142 120.300 -0.293 0.000 2.638 52 Y HA 0.595 5.151 4.550 0.010 0.000 0.335 52 Y C -1.196 174.266 175.900 -0.728 0.000 1.155 52 Y CA -2.122 55.798 58.100 -0.299 0.000 1.046 52 Y CB 0.714 39.157 38.460 -0.029 0.000 1.303 52 Y HN -0.185 nan 8.280 nan 0.000 0.460 53 H N 0.739 119.621 119.070 -0.314 0.000 2.690 53 H HA 0.669 5.231 4.556 0.009 0.000 0.368 53 H C -1.241 173.932 175.328 -0.258 0.000 1.150 53 H CA -0.855 54.888 56.048 -0.508 0.000 1.174 53 H CB 2.410 31.589 29.762 -0.972 0.000 1.684 53 H HN 1.004 nan 8.280 nan 0.000 0.538 54 C N 3.896 123.284 119.300 0.147 0.000 2.609 54 C HA 0.587 5.053 4.460 0.009 0.000 0.313 54 C C -0.863 174.316 174.990 0.314 0.000 1.175 54 C CA -0.520 58.676 59.018 0.297 0.000 1.434 54 C CB -0.149 27.850 27.740 0.431 0.000 2.005 54 C HN 0.665 nan 8.230 nan 0.000 0.471 55 L N 5.291 126.702 121.223 0.313 0.000 2.325 55 L HA 0.805 5.150 4.340 0.009 0.000 0.278 55 L C -0.293 176.736 176.870 0.266 0.000 1.023 55 L CA -0.540 54.454 54.840 0.257 0.000 0.811 55 L CB 1.798 43.974 42.059 0.195 0.000 1.249 55 L HN 0.427 nan 8.230 nan 0.000 0.431 56 V N 1.916 121.967 119.914 0.228 0.000 2.789 56 V HA 0.696 4.821 4.120 0.009 0.000 0.311 56 V C -0.378 175.813 176.094 0.163 0.000 1.073 56 V CA -0.535 61.894 62.300 0.215 0.000 0.921 56 V CB 2.153 34.086 31.823 0.184 0.000 1.009 56 V HN 0.825 nan 8.190 nan 0.000 0.426 57 A N 4.265 127.163 122.820 0.130 0.000 2.260 57 A HA 0.721 5.046 4.320 0.009 0.000 0.308 57 A C -0.292 177.332 177.584 0.067 0.000 1.254 57 A CA -0.371 51.723 52.037 0.095 0.000 0.874 57 A CB 0.522 19.518 19.000 -0.006 0.000 1.153 57 A HN 0.793 nan 8.150 nan 0.000 0.527 58 E N 1.751 122.026 120.200 0.125 0.000 2.176 58 E HA 0.500 4.856 4.350 0.009 0.000 0.267 58 E C -0.932 175.777 176.600 0.181 0.000 0.893 58 E CA -0.576 55.892 56.400 0.113 0.000 0.761 58 E CB 1.868 31.638 29.700 0.117 0.000 1.133 58 E HN 0.620 nan 8.360 nan 0.000 0.409 59 V N 1.609 121.636 119.914 0.189 0.000 2.630 59 V HA 0.611 4.737 4.120 0.009 0.000 0.305 59 V C -2.383 173.978 176.094 0.445 0.000 1.046 59 V CA -2.336 60.139 62.300 0.291 0.000 0.934 59 V CB 1.106 33.087 31.823 0.263 0.000 1.003 59 V HN 0.553 nan 8.190 nan 0.000 0.451 60 P HA 0.064 nan 4.420 nan 0.000 0.269 60 P C 0.536 177.816 177.300 -0.034 0.000 1.217 60 P CA -0.114 63.119 63.100 0.221 0.000 0.783 60 P CB 0.854 32.645 31.700 0.151 0.000 0.898 61 K N 1.783 121.841 120.400 -0.571 0.000 2.127 61 K HA -0.280 4.046 4.320 0.009 0.000 0.208 61 K C 2.209 178.337 176.600 -0.788 0.000 1.047 61 K CA 2.418 57.786 56.287 -1.532 0.000 0.927 61 K CB -0.589 31.184 32.500 -1.212 0.000 0.716 61 K HN 0.519 nan 8.250 nan 0.000 0.450 62 E N 0.458 120.398 120.200 -0.433 0.000 2.187 62 E HA -0.220 4.136 4.350 0.009 0.000 0.199 62 E C 1.196 177.524 176.600 -0.453 0.000 1.004 62 E CA 1.934 58.074 56.400 -0.432 0.000 0.813 62 E CB -0.690 nan 29.700 nan 0.000 0.736 62 E HN 0.623 nan 8.360 nan 0.000 0.468 63 H N -2.731 116.356 119.070 0.028 0.000 2.581 63 H HA 0.117 4.679 4.556 0.009 0.000 0.275 63 H C -0.526 175.059 175.328 0.429 0.000 1.126 63 H CA -0.865 55.313 56.048 0.216 0.000 1.097 63 H CB -0.071 29.846 29.762 0.259 0.000 1.626 63 H HN 0.394 nan 8.280 nan 0.000 0.565 64 W N 3.338 124.746 121.300 0.180 0.000 2.148 64 W HA 0.013 4.679 4.660 0.009 0.000 0.347 64 W C 1.362 177.989 176.519 0.181 0.000 1.288 64 W CA -0.458 56.973 57.345 0.143 0.000 1.252 64 W CB 0.151 29.652 29.460 0.068 0.000 1.156 64 W HN 0.065 nan 8.180 nan 0.000 0.580 65 T N 0.215 114.999 114.554 0.383 0.000 2.795 65 T HA 0.059 4.415 4.350 0.009 0.000 0.314 65 T C -1.485 173.323 174.700 0.181 0.000 1.069 65 T CA -0.884 61.399 62.100 0.305 0.000 1.071 65 T CB 0.685 69.706 68.868 0.255 0.000 0.988 65 T HN 0.162 nan 8.240 nan 0.000 0.543 66 P HA -0.030 nan 4.420 nan 0.000 0.219 66 P C 0.894 178.204 177.300 0.016 0.000 1.146 66 P CA 0.943 64.086 63.100 0.073 0.000 0.808 66 P CB -0.011 31.727 31.700 0.064 0.000 0.779 67 E N -1.672 118.502 120.200 -0.044 0.000 2.489 67 E HA 0.244 4.600 4.350 0.009 0.000 0.193 67 E C 1.345 177.724 176.600 -0.368 0.000 1.057 67 E CA 0.670 56.953 56.400 -0.195 0.000 0.866 67 E CB -0.706 28.862 29.700 -0.220 0.000 0.916 67 E HN 0.167 nan 8.360 nan 0.000 0.500 68 G N 0.970 109.643 108.800 -0.211 0.000 2.130 68 G HA2 -0.223 3.743 3.960 0.009 0.000 0.216 68 G HA3 -0.223 3.743 3.960 0.009 0.000 0.216 68 G C -0.453 174.267 174.900 -0.299 0.000 0.999 68 G CA -0.408 44.631 45.100 -0.103 0.000 0.686 68 G HN 0.284 nan 8.290 nan 0.000 0.515 69 H N 0.757 119.735 119.070 -0.154 0.000 2.527 69 H HA 0.491 5.053 4.556 0.009 0.000 0.321 69 H C 1.636 176.610 175.328 -0.591 0.000 1.087 69 H CA 0.134 55.972 56.048 -0.349 0.000 1.337 69 H CB 1.696 31.348 29.762 -0.184 0.000 1.440 69 H HN 0.286 nan 8.280 nan 0.000 0.490 70 S N 2.580 117.803 115.700 -0.794 0.000 2.461 70 S HA 0.061 4.536 4.470 0.009 0.000 0.228 70 S C 0.936 175.385 174.600 -0.251 0.000 1.005 70 S CA 0.171 57.923 58.200 -0.748 0.000 0.942 70 S CB 0.124 62.914 63.200 -0.683 0.000 0.776 70 S HN 0.418 nan 8.310 nan 0.000 0.514 71 I N 2.853 123.299 120.570 -0.207 0.000 2.304 71 I HA 0.218 4.393 4.170 0.009 0.000 0.291 71 I C 0.614 176.640 176.117 -0.151 0.000 1.018 71 I CA -0.566 60.654 61.300 -0.135 0.000 1.260 71 I CB 1.829 39.760 38.000 -0.115 0.000 1.390 71 I HN 0.122 nan 8.210 nan 0.000 0.475 72 V N 2.472 122.279 119.914 -0.178 0.000 3.477 72 V HA 0.658 4.784 4.120 0.009 0.000 0.297 72 V C 0.430 176.441 176.094 -0.138 0.000 1.433 72 V CA 0.053 62.186 62.300 -0.279 0.000 1.052 72 V CB 0.104 31.456 31.823 -0.784 0.000 0.895 72 V HN 0.745 nan 8.190 nan 0.000 0.438 73 G N 0.439 109.233 108.800 -0.009 0.000 2.646 73 G HA2 0.692 4.658 3.960 0.009 0.000 0.291 73 G HA3 0.692 4.658 3.960 0.009 0.000 0.291 73 G C -1.528 173.573 174.900 0.334 0.000 1.445 73 G CA -0.301 44.870 45.100 0.118 0.000 0.814 73 G HN 0.961 nan 8.290 nan 0.000 0.495 74 F N -1.044 118.984 119.950 0.130 0.000 2.773 74 F HA 0.865 5.397 4.527 0.009 0.000 0.314 74 F C -0.860 175.102 175.800 0.270 0.000 1.160 74 F CA -1.151 56.952 58.000 0.171 0.000 0.920 74 F CB 1.429 40.510 39.000 0.135 0.000 1.323 74 F HN 1.143 nan 8.300 nan 0.000 0.457 75 A N 3.047 125.819 122.820 -0.080 0.000 2.422 75 A HA 0.733 5.058 4.320 0.009 0.000 0.302 75 A C -1.570 175.929 177.584 -0.141 0.000 1.041 75 A CA -0.729 51.147 52.037 -0.268 0.000 0.708 75 A CB 1.910 20.807 19.000 -0.171 0.000 1.257 75 A HN 1.061 nan 8.150 nan 0.000 0.414 76 M N 3.149 122.619 119.600 -0.216 0.000 2.311 76 M HA 0.746 5.231 4.480 0.009 0.000 0.325 76 M C -1.603 174.730 176.300 0.054 0.000 1.061 76 M CA -0.608 54.701 55.300 0.014 0.000 0.957 76 M CB 1.296 33.912 32.600 0.026 0.000 1.646 76 M HN 0.872 nan 8.290 nan 0.000 0.434 77 Y N 3.007 123.299 120.300 -0.014 0.000 2.644 77 Y HA 0.855 5.411 4.550 0.009 0.000 0.338 77 Y C -2.008 173.860 175.900 -0.053 0.000 1.119 77 Y CA -1.204 56.781 58.100 -0.191 0.000 1.060 77 Y CB 0.995 39.282 38.460 -0.288 0.000 1.294 77 Y HN 0.727 nan 8.280 nan 0.000 0.472 78 Y N -1.414 118.942 120.300 0.094 0.000 2.705 78 Y HA 0.761 5.316 4.550 0.009 0.000 0.332 78 Y C -2.086 173.759 175.900 -0.093 0.000 1.221 78 Y CA -2.703 55.380 58.100 -0.028 0.000 1.059 78 Y CB 0.830 39.337 38.460 0.079 0.000 1.298 78 Y HN 0.521 nan 8.280 nan 0.000 0.459 79 F N 1.063 121.294 119.950 0.467 0.000 2.399 79 F HA 0.721 5.254 4.527 0.010 0.000 0.334 79 F C 0.616 176.614 175.800 0.330 0.000 1.097 79 F CA -0.272 57.923 58.000 0.326 0.000 1.076 79 F CB 2.063 41.207 39.000 0.241 0.000 1.162 79 F HN 0.709 nan 8.300 nan 0.000 0.495 80 T N -1.184 113.624 114.554 0.423 0.000 2.888 80 T HA 0.569 4.925 4.350 0.009 0.000 0.288 80 T C -1.829 173.045 174.700 0.290 0.000 1.063 80 T CA -0.826 61.453 62.100 0.298 0.000 1.010 80 T CB 1.780 70.753 68.868 0.174 0.000 1.214 80 T HN 0.417 nan 8.240 nan 0.000 0.533 81 Y N 0.762 121.097 120.300 0.058 0.000 2.361 81 Y HA 0.488 5.044 4.550 0.009 0.000 0.337 81 Y C -1.036 174.846 175.900 -0.029 0.000 0.965 81 Y CA -1.229 56.885 58.100 0.023 0.000 1.091 81 Y CB 1.671 40.148 38.460 0.029 0.000 1.182 81 Y HN 0.827 nan 8.280 nan 0.000 0.450 82 D N 7.818 127.981 120.400 -0.396 0.000 2.359 82 D HA 0.277 4.923 4.640 0.009 0.000 0.230 82 D C -2.060 173.988 176.300 -0.420 0.000 1.118 82 D CA -2.433 51.357 54.000 -0.351 0.000 0.844 82 D CB 2.029 42.652 40.800 -0.296 0.000 1.059 82 D HN 0.307 nan 8.370 nan 0.000 0.493 83 P HA 0.002 nan 4.420 nan 0.000 0.242 83 P C 0.667 178.110 177.300 0.238 0.000 1.197 83 P CA 0.343 63.475 63.100 0.053 0.000 0.765 83 P CB 0.081 31.879 31.700 0.165 0.000 0.936 84 W N -0.673 120.591 121.300 -0.060 0.000 2.872 84 W HA 0.336 5.001 4.660 0.009 0.000 0.266 84 W C 1.905 178.382 176.519 -0.070 0.000 1.276 84 W CA 0.028 57.350 57.345 -0.037 0.000 1.471 84 W CB -0.525 28.926 29.460 -0.015 0.000 1.071 84 W HN -0.053 nan 8.180 nan 0.000 0.619 85 I N -2.250 118.352 120.570 0.054 0.000 4.193 85 I HA 0.451 4.626 4.170 0.009 0.000 0.287 85 I C 1.180 177.218 176.117 -0.132 0.000 1.175 85 I CA 0.886 62.175 61.300 -0.018 0.000 1.320 85 I CB 0.485 38.476 38.000 -0.016 0.000 1.523 85 I HN -0.121 nan 8.210 nan 0.000 0.450 86 G N 2.001 110.583 108.800 -0.363 0.000 2.278 86 G HA2 0.008 3.974 3.960 0.009 0.000 0.265 86 G HA3 0.008 3.974 3.960 0.009 0.000 0.265 86 G C -1.362 173.189 174.900 -0.581 0.000 1.329 86 G CA -0.693 44.095 45.100 -0.520 0.000 1.017 86 G HN 0.130 nan 8.290 nan 0.000 0.472 87 K N 0.228 120.540 120.400 -0.147 0.000 2.237 87 K HA 0.647 4.973 4.320 0.009 0.000 0.270 87 K C -0.481 176.141 176.600 0.037 0.000 1.015 87 K CA -0.206 56.130 56.287 0.081 0.000 0.949 87 K CB 1.397 34.039 32.500 0.237 0.000 0.976 87 K HN 0.518 nan 8.250 nan 0.000 0.472 88 L N 2.545 123.823 121.223 0.091 0.000 2.354 88 L HA 0.451 4.797 4.340 0.009 0.000 0.269 88 L C -0.384 176.627 176.870 0.235 0.000 1.005 88 L CA -1.239 53.633 54.840 0.052 0.000 0.819 88 L CB 1.866 43.819 42.059 -0.176 0.000 1.311 88 L HN 0.570 nan 8.230 nan 0.000 0.423 89 L N 2.316 123.643 121.223 0.172 0.000 2.260 89 L HA 0.345 4.691 4.340 0.009 0.000 0.289 89 L C -1.294 175.579 176.870 0.005 0.000 1.057 89 L CA -0.413 54.471 54.840 0.073 0.000 0.811 89 L CB 0.640 42.681 42.059 -0.030 0.000 1.184 89 L HN 0.532 nan 8.230 nan 0.000 0.429 90 Y N 5.859 126.066 120.300 -0.156 0.000 2.385 90 Y HA 0.332 4.887 4.550 0.008 0.000 0.341 90 Y C -0.540 175.177 175.900 -0.305 0.000 0.965 90 Y CA -0.634 57.348 58.100 -0.196 0.000 1.180 90 Y CB 1.398 39.707 38.460 -0.251 0.000 1.139 90 Y HN 0.558 nan 8.280 nan 0.000 0.502 91 L N 6.352 127.234 121.223 -0.567 0.000 2.283 91 L HA 0.299 4.645 4.340 0.009 0.000 0.287 91 L C 0.730 177.344 176.870 -0.428 0.000 1.073 91 L CA 0.299 54.889 54.840 -0.416 0.000 0.822 91 L CB 0.904 42.720 42.059 -0.404 0.000 1.186 91 L HN 0.802 nan 8.230 nan 0.000 0.436 92 E N 2.532 122.609 120.200 -0.205 0.000 2.075 92 E HA 0.066 4.422 4.350 0.009 0.000 0.190 92 E C -0.514 176.117 176.600 0.053 0.000 0.969 92 E CA 1.052 57.473 56.400 0.036 0.000 0.815 92 E CB 0.358 30.180 29.700 0.203 0.000 0.776 92 E HN 0.716 nan 8.360 nan 0.000 0.457 93 D N -1.268 119.110 120.400 -0.037 0.000 2.819 93 D HA 0.348 4.994 4.640 0.009 0.000 0.232 93 D C -1.706 174.484 176.300 -0.184 0.000 1.160 93 D CA -0.447 53.506 54.000 -0.080 0.000 0.858 93 D CB 1.466 42.180 40.800 -0.143 0.000 1.610 93 D HN 0.006 nan 8.370 nan 0.000 0.481 94 F N 3.476 123.259 119.950 -0.279 0.000 2.839 94 F HA 0.567 5.099 4.527 0.009 0.000 0.344 94 F C -2.419 173.334 175.800 -0.079 0.000 1.242 94 F CA -1.269 56.572 58.000 -0.265 0.000 1.091 94 F CB 0.629 39.531 39.000 -0.163 0.000 1.374 94 F HN 0.231 nan 8.300 nan 0.000 0.553 95 F N 6.073 125.870 119.950 -0.255 0.000 2.615 95 F HA 0.736 5.268 4.527 0.009 0.000 0.312 95 F C -2.093 173.623 175.800 -0.140 0.000 1.119 95 F CA -0.711 57.157 58.000 -0.220 0.000 0.979 95 F CB 1.667 40.717 39.000 0.083 0.000 1.266 95 F HN 0.191 nan 8.300 nan 0.000 0.444 96 V N 6.689 126.020 119.914 -0.973 0.000 2.540 96 V HA 0.364 4.490 4.120 0.009 0.000 0.302 96 V C 0.196 175.646 176.094 -1.074 0.000 1.035 96 V CA -0.884 60.971 62.300 -0.742 0.000 0.873 96 V CB 1.922 33.423 31.823 -0.536 0.000 0.992 96 V HN 0.818 nan 8.190 nan 0.000 0.428 97 M N 3.060 122.360 119.600 -0.501 0.000 2.248 97 M HA -0.027 4.459 4.480 0.009 0.000 0.343 97 M C 1.762 177.998 176.300 -0.106 0.000 1.243 97 M CA 0.465 55.668 55.300 -0.161 0.000 1.025 97 M CB 0.713 33.411 32.600 0.164 0.000 1.759 97 M HN 0.968 nan 8.290 nan 0.000 0.452 98 S N 1.058 116.725 115.700 -0.054 0.000 2.387 98 S HA -0.189 4.287 4.470 0.009 0.000 0.230 98 S C 1.096 175.679 174.600 -0.028 0.000 1.035 98 S CA 1.647 59.813 58.200 -0.057 0.000 1.014 98 S CB -0.232 62.995 63.200 0.046 0.000 0.836 98 S HN 0.742 nan 8.310 nan 0.000 0.466 99 D N 0.104 120.512 120.400 0.013 0.000 2.378 99 D HA 0.087 4.732 4.640 0.009 0.000 0.227 99 D C 0.169 176.300 176.300 -0.282 0.000 1.012 99 D CA 0.559 54.483 54.000 -0.127 0.000 0.905 99 D CB -0.080 40.592 40.800 -0.214 0.000 0.895 99 D HN 0.661 nan 8.370 nan 0.000 0.532 100 Y N -0.566 119.738 120.300 0.006 0.000 2.588 100 Y HA 0.277 4.832 4.550 0.009 0.000 0.247 100 Y C 0.925 176.837 175.900 0.021 0.000 1.157 100 Y CA -0.549 57.576 58.100 0.042 0.000 1.215 100 Y CB 0.518 38.955 38.460 -0.038 0.000 1.245 100 Y HN -0.334 nan 8.280 nan 0.000 0.534 101 R N -0.216 120.293 120.500 0.015 0.000 2.726 101 R HA 0.375 4.720 4.340 0.009 0.000 0.272 101 R C 1.353 177.506 176.300 -0.245 0.000 1.097 101 R CA 0.829 56.824 56.100 -0.176 0.000 1.198 101 R CB 0.050 30.182 30.300 -0.280 0.000 1.114 101 R HN 0.407 nan 8.270 nan 0.000 0.550 102 G N 0.287 108.872 108.800 -0.358 0.000 2.184 102 G HA2 -0.289 3.677 3.960 0.009 0.000 0.264 102 G HA3 -0.289 3.677 3.960 0.009 0.000 0.264 102 G C 0.336 174.874 174.900 -0.603 0.000 0.975 102 G CA 0.390 45.192 45.100 -0.496 0.000 0.642 102 G HN 0.530 nan 8.290 nan 0.000 0.536 103 F N 0.642 120.548 119.950 -0.073 0.000 2.664 103 F HA 0.478 5.011 4.527 0.010 0.000 0.303 103 F C 1.929 177.763 175.800 0.056 0.000 1.092 103 F CA 0.593 58.594 58.000 0.002 0.000 1.305 103 F CB 0.881 39.897 39.000 0.027 0.000 1.054 103 F HN 0.722 nan 8.300 nan 0.000 0.565 104 G N 0.021 108.863 108.800 0.070 0.000 2.184 104 G HA2 -0.251 3.715 3.960 0.009 0.000 0.206 104 G HA3 -0.251 3.715 3.960 0.009 0.000 0.206 104 G C 1.129 176.018 174.900 -0.018 0.000 0.995 104 G CA 0.265 45.444 45.100 0.131 0.000 0.651 104 G HN 0.340 nan 8.290 nan 0.000 0.511 105 I N 1.269 121.582 120.570 -0.429 0.000 2.113 105 I HA -0.015 4.161 4.170 0.009 0.000 0.238 105 I C 3.103 179.109 176.117 -0.185 0.000 1.070 105 I CA 1.879 62.752 61.300 -0.712 0.000 1.332 105 I CB -0.664 36.901 38.000 -0.725 0.000 1.044 105 I HN 0.256 nan 8.210 nan 0.000 0.402 106 G N 0.140 108.850 108.800 -0.150 0.000 2.574 106 G HA2 -0.333 3.632 3.960 0.009 0.000 0.220 106 G HA3 -0.333 3.632 3.960 0.009 0.000 0.220 106 G C 1.757 176.863 174.900 0.343 0.000 1.173 106 G CA 1.441 46.566 45.100 0.042 0.000 0.772 106 G HN 0.380 nan 8.290 nan 0.000 0.585 107 S N 0.236 116.096 115.700 0.267 0.000 2.382 107 S HA -0.091 4.385 4.470 0.009 0.000 0.228 107 S C 2.217 176.923 174.600 0.177 0.000 1.027 107 S CA 1.610 59.961 58.200 0.252 0.000 0.991 107 S CB -0.181 63.137 63.200 0.198 0.000 0.823 107 S HN 0.506 nan 8.310 nan 0.000 0.469 108 E N 1.359 121.674 120.200 0.191 0.000 2.107 108 E HA 0.012 4.368 4.350 0.009 0.000 0.191 108 E C 1.780 178.464 176.600 0.140 0.000 0.982 108 E CA 0.829 57.351 56.400 0.203 0.000 0.809 108 E CB -0.286 29.645 29.700 0.385 0.000 0.756 108 E HN 0.515 nan 8.360 nan 0.000 0.459 109 I N -0.083 120.570 120.570 0.138 0.000 2.179 109 I HA -0.239 3.937 4.170 0.009 0.000 0.242 109 I C 2.032 178.103 176.117 -0.077 0.000 1.088 109 I CA 0.539 61.879 61.300 0.066 0.000 1.357 109 I CB -0.256 37.845 38.000 0.169 0.000 1.051 109 I HN 0.198 nan 8.210 nan 0.000 0.409 110 L N 1.180 122.367 121.223 -0.059 0.000 2.131 110 L HA -0.205 4.141 4.340 0.009 0.000 0.210 110 L C 2.458 179.268 176.870 -0.099 0.000 1.092 110 L CA 1.776 56.526 54.840 -0.149 0.000 0.759 110 L CB -0.870 41.164 42.059 -0.043 0.000 0.903 110 L HN 0.172 nan 8.230 nan 0.000 0.435 111 K N -0.915 119.470 120.400 -0.026 0.000 2.057 111 K HA -0.173 4.152 4.320 0.009 0.000 0.207 111 K C 1.931 178.510 176.600 -0.036 0.000 1.049 111 K CA 1.486 57.762 56.287 -0.017 0.000 0.931 111 K CB -0.110 32.404 32.500 0.025 0.000 0.714 111 K HN 0.412 nan 8.250 nan 0.000 0.440 112 N N 0.757 119.440 118.700 -0.029 0.000 2.142 112 N HA -0.133 4.613 4.740 0.009 0.000 0.186 112 N C 2.013 177.453 175.510 -0.116 0.000 1.023 112 N CA 1.184 54.212 53.050 -0.037 0.000 0.852 112 N CB -0.084 38.406 38.487 0.005 0.000 0.998 112 N HN 0.183 nan 8.380 nan 0.000 0.424 113 L N 0.964 122.069 121.223 -0.196 0.000 2.012 113 L HA -0.163 4.183 4.340 0.009 0.000 0.210 113 L C 2.449 179.173 176.870 -0.243 0.000 1.073 113 L CA 0.961 55.601 54.840 -0.332 0.000 0.748 113 L CB -0.449 41.355 42.059 -0.425 0.000 0.891 113 L HN 0.079 nan 8.230 nan 0.000 0.431 114 S N -0.673 114.929 115.700 -0.163 0.000 2.370 114 S HA -0.281 4.195 4.470 0.009 0.000 0.226 114 S C 1.921 176.478 174.600 -0.073 0.000 1.033 114 S CA 1.396 59.533 58.200 -0.103 0.000 1.011 114 S CB -0.308 62.848 63.200 -0.073 0.000 0.852 114 S HN 0.455 nan 8.310 nan 0.000 0.457 115 Q N 0.310 120.071 119.800 -0.064 0.000 2.084 115 Q HA -0.075 4.270 4.340 0.009 0.000 0.202 115 Q C 2.316 178.295 176.000 -0.034 0.000 0.978 115 Q CA 1.353 57.134 55.803 -0.037 0.000 0.844 115 Q CB -0.367 28.357 28.738 -0.022 0.000 0.898 115 Q HN 0.377 nan 8.270 nan 0.000 0.426 116 V N 0.915 120.789 119.914 -0.066 0.000 2.287 116 V HA -0.313 3.812 4.120 0.009 0.000 0.248 116 V C 2.259 178.364 176.094 0.019 0.000 1.053 116 V CA 1.891 64.169 62.300 -0.036 0.000 1.027 116 V CB -1.039 30.687 31.823 -0.161 0.000 0.646 116 V HN 0.425 nan 8.190 nan 0.000 0.447 117 A N -0.320 122.489 122.820 -0.018 0.000 1.902 117 A HA -0.213 4.112 4.320 0.009 0.000 0.217 117 A C 2.221 179.820 177.584 0.026 0.000 1.181 117 A CA 2.128 54.187 52.037 0.036 0.000 0.623 117 A CB -0.429 18.568 19.000 -0.005 0.000 0.818 117 A HN 0.437 nan 8.150 nan 0.000 0.443 118 M N -1.063 118.538 119.600 0.001 0.000 2.200 118 M HA -0.040 4.446 4.480 0.009 0.000 0.265 118 M C 2.213 178.512 176.300 -0.002 0.000 1.066 118 M CA 1.280 56.579 55.300 -0.001 0.000 1.127 118 M CB -1.203 31.393 32.600 -0.007 0.000 1.379 118 M HN 0.469 nan 8.290 nan 0.000 0.420 119 R N -0.052 120.448 120.500 -0.001 0.000 2.081 119 R HA -0.122 4.223 4.340 0.009 0.000 0.235 119 R C 1.687 177.975 176.300 -0.020 0.000 1.131 119 R CA 1.560 57.657 56.100 -0.005 0.000 0.960 119 R CB -0.120 30.181 30.300 0.003 0.000 0.856 119 R HN 0.387 nan 8.270 nan 0.000 0.436 120 C N 0.008 119.297 119.300 -0.018 0.000 2.697 120 C HA 0.317 4.782 4.460 0.009 0.000 0.267 120 C C 0.598 175.550 174.990 -0.064 0.000 1.278 120 C CA -0.367 58.602 59.018 -0.082 0.000 1.708 120 C CB -1.060 26.595 27.740 -0.141 0.000 1.860 120 C HN 0.566 nan 8.230 nan 0.000 0.589 121 R N -1.183 119.307 120.500 -0.017 0.000 3.531 121 R HA -0.178 4.168 4.340 0.009 0.000 0.280 121 R C -0.276 176.032 176.300 0.014 0.000 1.130 121 R CA 0.150 56.248 56.100 -0.004 0.000 0.757 121 R CB -2.472 27.822 30.300 -0.009 0.000 1.218 121 R HN 0.536 nan 8.270 nan 0.000 0.454 122 C N 0.440 119.762 119.300 0.038 0.000 2.593 122 C HA 0.134 4.600 4.460 0.009 0.000 0.409 122 C C 2.208 177.218 174.990 0.034 0.000 1.304 122 C CA 0.171 59.225 59.018 0.061 0.000 2.007 122 C CB 1.244 29.060 27.740 0.126 0.000 2.614 122 C HN 0.659 nan 8.230 nan 0.000 0.585 123 S N 1.228 116.941 115.700 0.021 0.000 2.461 123 S HA 0.042 4.518 4.470 0.009 0.000 0.228 123 S C 0.583 175.201 174.600 0.030 0.000 1.005 123 S CA 0.529 58.738 58.200 0.016 0.000 0.942 123 S CB 0.011 63.213 63.200 0.003 0.000 0.776 123 S HN 0.806 nan 8.310 nan 0.000 0.514 124 S N -0.422 115.305 115.700 0.046 0.000 2.567 124 S HA 0.601 5.077 4.470 0.009 0.000 0.270 124 S C -1.647 173.022 174.600 0.115 0.000 1.152 124 S CA -0.861 57.393 58.200 0.090 0.000 0.835 124 S CB 1.579 64.879 63.200 0.167 0.000 1.115 124 S HN 0.442 nan 8.310 nan 0.000 0.459 125 M N 3.656 123.342 119.600 0.143 0.000 2.243 125 M HA 0.514 4.999 4.480 0.009 0.000 0.324 125 M C -1.475 174.957 176.300 0.220 0.000 1.031 125 M CA -0.331 55.052 55.300 0.138 0.000 0.949 125 M CB 1.105 33.734 32.600 0.047 0.000 1.615 125 M HN 0.817 nan 8.290 nan 0.000 0.430 126 H N 4.969 123.994 119.070 -0.076 0.000 2.569 126 H HA 0.748 5.310 4.556 0.010 0.000 0.357 126 H C -1.553 173.532 175.328 -0.405 0.000 1.153 126 H CA -0.561 55.342 56.048 -0.242 0.000 1.193 126 H CB 1.743 31.483 29.762 -0.036 0.000 1.602 126 H HN 0.718 nan 8.280 nan 0.000 0.523 127 F N -0.375 119.316 119.950 -0.432 0.000 2.725 127 F HA 0.396 4.928 4.527 0.009 0.000 0.309 127 F C -2.240 173.387 175.800 -0.289 0.000 1.132 127 F CA -1.223 56.447 58.000 -0.549 0.000 0.957 127 F CB 0.844 39.530 39.000 -0.523 0.000 1.286 127 F HN 0.197 nan 8.300 nan 0.000 0.440 128 L N 3.017 124.245 121.223 0.009 0.000 2.325 128 L HA 0.848 5.193 4.340 0.009 0.000 0.279 128 L C -0.734 176.199 176.870 0.105 0.000 1.054 128 L CA -1.305 53.559 54.840 0.040 0.000 0.804 128 L CB 1.749 43.878 42.059 0.117 0.000 1.200 128 L HN 0.601 nan 8.230 nan 0.000 0.436 129 V N 1.307 121.246 119.914 0.042 0.000 2.638 129 V HA 0.566 4.692 4.120 0.009 0.000 0.306 129 V C 0.266 176.301 176.094 -0.098 0.000 1.052 129 V CA -0.948 61.377 62.300 0.041 0.000 0.885 129 V CB 1.541 33.450 31.823 0.143 0.000 0.999 129 V HN 0.878 nan 8.190 nan 0.000 0.424 130 A N 2.561 125.225 122.820 -0.259 0.000 2.466 130 A HA 0.304 4.630 4.320 0.009 0.000 0.238 130 A C 1.077 178.356 177.584 -0.509 0.000 1.074 130 A CA 0.099 51.846 52.037 -0.483 0.000 0.774 130 A CB 0.089 18.512 19.000 -0.961 0.000 1.015 130 A HN 0.985 nan 8.150 nan 0.000 0.498 131 E N 1.083 121.087 120.200 -0.327 0.000 2.047 131 E HA -0.169 4.186 4.350 0.009 0.000 0.191 131 E C 1.655 178.196 176.600 -0.098 0.000 0.987 131 E CA 1.669 57.993 56.400 -0.125 0.000 0.799 131 E CB -0.203 29.506 29.700 0.014 0.000 0.752 131 E HN 0.995 nan 8.360 nan 0.000 0.449 132 W N 1.410 122.715 121.300 0.009 0.000 2.421 132 W HA -0.015 4.648 4.660 0.005 0.000 0.270 132 W C 0.792 177.318 176.519 0.012 0.000 1.233 132 W CA 0.007 57.350 57.345 -0.004 0.000 1.226 132 W CB -0.697 28.742 29.460 -0.036 0.000 1.121 132 W HN -0.095 nan 8.180 nan 0.000 0.579 133 N N 2.753 121.123 118.700 -0.549 0.000 3.027 133 N HA -0.043 4.702 4.740 0.009 0.000 0.309 133 N C 0.911 176.384 175.510 -0.062 0.000 1.222 133 N CA 0.346 53.175 53.050 -0.369 0.000 1.187 133 N CB -0.043 38.038 38.487 -0.676 0.000 1.458 133 N HN 0.090 nan 8.380 nan 0.000 0.535 134 E N 1.228 121.460 120.200 0.053 0.000 2.077 134 E HA -0.067 4.289 4.350 0.009 0.000 0.193 134 E C -0.864 175.764 176.600 0.047 0.000 0.989 134 E CA 1.203 57.634 56.400 0.051 0.000 0.800 134 E CB -0.327 29.414 29.700 0.068 0.000 0.746 134 E HN 0.473 nan 8.360 nan 0.000 0.452 135 P HA -0.090 nan 4.420 nan 0.000 0.215 135 P C 1.164 178.460 177.300 -0.008 0.000 1.153 135 P CA 1.450 64.557 63.100 0.011 0.000 0.853 135 P CB 0.017 31.712 31.700 -0.009 0.000 0.788 136 S N -0.390 115.289 115.700 -0.034 0.000 2.368 136 S HA -0.088 4.387 4.470 0.009 0.000 0.224 136 S C 1.971 176.637 174.600 0.110 0.000 1.029 136 S CA 0.982 59.142 58.200 -0.068 0.000 0.988 136 S CB -1.120 62.029 63.200 -0.086 0.000 0.838 136 S HN 0.113 nan 8.310 nan 0.000 0.462 137 I N 2.411 123.068 120.570 0.144 0.000 2.151 137 I HA -0.265 3.910 4.170 0.009 0.000 0.243 137 I C 2.144 178.363 176.117 0.170 0.000 1.080 137 I CA 1.088 62.503 61.300 0.192 0.000 1.339 137 I CB -0.502 37.552 38.000 0.091 0.000 1.039 137 I HN 0.260 nan 8.210 nan 0.000 0.409 138 N N 0.628 119.396 118.700 0.113 0.000 2.171 138 N HA -0.169 4.577 4.740 0.009 0.000 0.184 138 N C 1.803 177.370 175.510 0.095 0.000 1.021 138 N CA 1.149 54.251 53.050 0.087 0.000 0.854 138 N CB -0.572 37.951 38.487 0.060 0.000 0.994 138 N HN 0.301 nan 8.380 nan 0.000 0.426 139 F N 1.204 121.112 119.950 -0.071 0.000 2.120 139 F HA -0.260 4.272 4.527 0.008 0.000 0.300 139 F C 1.884 177.646 175.800 -0.063 0.000 1.095 139 F CA 1.463 59.383 58.000 -0.133 0.000 1.249 139 F CB -0.362 38.468 39.000 -0.284 0.000 0.995 139 F HN -0.040 nan 8.300 nan 0.000 0.480 140 Y N 0.702 120.963 120.300 -0.064 0.000 2.206 140 Y HA -0.065 4.490 4.550 0.008 0.000 0.292 140 Y C 2.480 178.331 175.900 -0.081 0.000 1.123 140 Y CA 1.188 59.220 58.100 -0.113 0.000 1.142 140 Y CB -0.925 37.646 38.460 0.185 0.000 1.006 140 Y HN -0.084 nan 8.280 nan 0.000 0.518 141 K N 0.408 120.897 120.400 0.148 0.000 2.059 141 K HA -0.244 4.081 4.320 0.009 0.000 0.212 141 K C 2.088 178.688 176.600 0.001 0.000 1.050 141 K CA 1.660 57.982 56.287 0.057 0.000 0.927 141 K CB -0.436 32.094 32.500 0.050 0.000 0.714 141 K HN 0.320 nan 8.250 nan 0.000 0.447 142 R N 0.339 120.821 120.500 -0.030 0.000 2.185 142 R HA -0.141 4.204 4.340 0.009 0.000 0.247 142 R C 1.944 178.196 176.300 -0.080 0.000 1.159 142 R CA 1.400 57.465 56.100 -0.059 0.000 0.988 142 R CB -0.142 30.110 30.300 -0.079 0.000 0.871 142 R HN 0.116 nan 8.270 nan 0.000 0.458 143 R N -1.395 119.041 120.500 -0.106 0.000 2.359 143 R HA 0.129 4.474 4.340 0.009 0.000 0.231 143 R C 0.741 177.014 176.300 -0.045 0.000 0.913 143 R CA 0.506 56.544 56.100 -0.103 0.000 1.075 143 R CB 1.195 31.385 30.300 -0.184 0.000 1.087 143 R HN 0.407 nan 8.270 nan 0.000 0.515 144 G N -0.264 108.521 108.800 -0.025 0.000 2.284 144 G HA2 -0.239 3.726 3.960 0.009 0.000 0.201 144 G HA3 -0.239 3.726 3.960 0.009 0.000 0.201 144 G C 0.236 175.125 174.900 -0.017 0.000 0.998 144 G CA -0.304 44.785 45.100 -0.019 0.000 0.651 144 G HN 0.420 nan 8.290 nan 0.000 0.489 145 A N 0.851 123.676 122.820 0.009 0.000 2.548 145 A HA 0.568 4.894 4.320 0.009 0.000 0.247 145 A C 0.947 178.487 177.584 -0.073 0.000 1.067 145 A CA 1.415 53.438 52.037 -0.024 0.000 0.757 145 A CB 0.061 19.102 19.000 0.068 0.000 0.996 145 A HN 2.022 nan 8.150 nan 0.000 0.504 146 S N 2.170 117.787 115.700 -0.137 0.000 2.578 146 S HA 0.642 5.117 4.470 0.009 0.000 0.301 146 S C -0.654 173.831 174.600 -0.192 0.000 1.091 146 S CA -0.521 57.600 58.200 -0.132 0.000 1.032 146 S CB 1.543 64.674 63.200 -0.115 0.000 1.064 146 S HN 0.804 nan 8.310 nan 0.000 0.508 147 D N 1.819 122.127 120.400 -0.153 0.000 2.163 147 D HA 0.446 5.092 4.640 0.009 0.000 0.248 147 D C -0.225 175.974 176.300 -0.167 0.000 1.035 147 D CA -0.593 53.297 54.000 -0.184 0.000 0.872 147 D CB 1.096 41.802 40.800 -0.157 0.000 1.183 147 D HN 0.498 nan 8.370 nan 0.000 0.445 153 G N 0.235 109.183 108.800 0.247 0.000 2.782 153 G HA2 0.523 4.489 3.960 0.009 0.000 0.289 153 G HA3 0.523 4.489 3.960 0.009 0.000 0.289 153 G C -1.681 173.476 174.900 0.429 0.000 1.463 153 G CA -0.493 44.738 45.100 0.218 0.000 1.019 153 G HN 0.099 nan 8.290 nan 0.000 0.536 154 W N 2.428 123.764 121.300 0.060 0.000 2.376 154 W HA 0.535 5.200 4.660 0.007 0.000 0.312 154 W C 0.490 177.067 176.519 0.097 0.000 1.060 154 W CA -1.531 55.857 57.345 0.071 0.000 1.221 154 W CB 1.047 30.537 29.460 0.050 0.000 1.281 154 W HN 0.230 nan 8.180 nan 0.000 0.456 155 R N 2.746 123.443 120.500 0.329 0.000 2.404 155 R HA 0.427 4.773 4.340 0.009 0.000 0.291 155 R C -0.565 175.943 176.300 0.347 0.000 1.025 155 R CA -1.374 54.904 56.100 0.297 0.000 0.991 155 R CB 1.632 32.138 30.300 0.343 0.000 1.053 155 R HN 0.334 nan 8.270 nan 0.000 0.479 156 L N 3.643 124.995 121.223 0.215 0.000 2.313 156 L HA 0.310 4.655 4.340 0.009 0.000 0.282 156 L C -1.130 175.832 176.870 0.154 0.000 1.092 156 L CA 0.538 55.497 54.840 0.197 0.000 0.831 156 L CB 0.057 42.185 42.059 0.115 0.000 1.159 156 L HN 0.402 nan 8.230 nan 0.000 0.442 157 F N 4.338 124.299 119.950 0.019 0.000 2.507 157 F HA 0.611 5.144 4.527 0.011 0.000 0.327 157 F C -0.103 175.702 175.800 0.008 0.000 1.068 157 F CA -0.696 57.307 58.000 0.006 0.000 0.965 157 F CB 1.745 40.736 39.000 -0.015 0.000 1.192 157 F HN 0.433 nan 8.300 nan 0.000 0.476 158 K N 1.624 122.118 120.400 0.157 0.000 2.469 158 K HA 0.754 5.079 4.320 0.009 0.000 0.254 158 K C -1.828 174.837 176.600 0.108 0.000 0.939 158 K CA -0.676 55.675 56.287 0.107 0.000 0.812 158 K CB 2.355 34.892 32.500 0.062 0.000 1.301 158 K HN 0.605 nan 8.250 nan 0.000 0.433 159 I N 2.265 122.894 120.570 0.099 0.000 2.382 159 I HA 0.208 4.383 4.170 0.009 0.000 0.286 159 I C -0.392 175.807 176.117 0.137 0.000 1.002 159 I CA -0.792 60.577 61.300 0.115 0.000 1.135 159 I CB 1.650 39.703 38.000 0.088 0.000 1.288 159 I HN 0.702 nan 8.210 nan 0.000 0.448 160 D N 5.426 125.948 120.400 0.203 0.000 2.358 160 D HA 0.070 4.716 4.640 0.009 0.000 0.244 160 D C 1.089 177.440 176.300 0.085 0.000 1.163 160 D CA -0.212 53.864 54.000 0.126 0.000 0.945 160 D CB 1.468 42.337 40.800 0.116 0.000 1.152 160 D HN 0.576 nan 8.370 nan 0.000 0.451 161 K N 1.057 121.469 120.400 0.020 0.000 2.160 161 K HA -0.242 4.084 4.320 0.009 0.000 0.206 161 K C 1.438 178.010 176.600 -0.047 0.000 1.047 161 K CA 1.630 57.913 56.287 -0.008 0.000 0.930 161 K CB -0.242 32.242 32.500 -0.026 0.000 0.720 161 K HN 0.490 nan 8.250 nan 0.000 0.450 162 E N 0.450 120.572 120.200 -0.129 0.000 2.110 162 E HA -0.220 4.136 4.350 0.009 0.000 0.193 162 E C 1.448 177.890 176.600 -0.263 0.000 0.988 162 E CA 1.114 57.363 56.400 -0.251 0.000 0.804 162 E CB -0.504 28.955 29.700 -0.402 0.000 0.745 162 E HN 0.483 nan 8.360 nan 0.000 0.458 163 Y N 0.952 121.252 120.300 0.001 0.000 2.337 163 Y HA 0.097 4.652 4.550 0.009 0.000 0.293 163 Y C 2.163 178.064 175.900 0.002 0.000 1.123 163 Y CA 0.526 58.628 58.100 0.003 0.000 1.201 163 Y CB -0.143 38.323 38.460 0.009 0.000 1.011 163 Y HN -0.023 nan 8.280 nan 0.000 0.545 164 L N -0.990 120.309 121.223 0.127 0.000 2.017 164 L HA -0.217 4.129 4.340 0.009 0.000 0.208 164 L C 2.358 179.250 176.870 0.037 0.000 1.073 164 L CA 0.896 55.777 54.840 0.070 0.000 0.745 164 L CB -0.723 41.364 42.059 0.045 0.000 0.894 164 L HN 0.229 nan 8.230 nan 0.000 0.432 165 L N 0.379 121.608 121.223 0.011 0.000 2.013 165 L HA -0.264 4.081 4.340 0.009 0.000 0.212 165 L C 2.604 179.478 176.870 0.005 0.000 1.073 165 L CA 1.886 56.723 54.840 -0.005 0.000 0.753 165 L CB -0.597 41.444 42.059 -0.030 0.000 0.890 165 L HN 0.147 nan 8.230 nan 0.000 0.432 166 K N -1.037 119.373 120.400 0.017 0.000 2.009 166 K HA -0.226 4.100 4.320 0.009 0.000 0.210 166 K C 2.064 178.688 176.600 0.039 0.000 1.049 166 K CA 2.354 58.662 56.287 0.034 0.000 0.929 166 K CB -0.213 32.333 32.500 0.076 0.000 0.714 166 K HN 0.359 nan 8.250 nan 0.000 0.440 167 M N -0.115 119.516 119.600 0.052 0.000 2.175 167 M HA -0.102 4.384 4.480 0.009 0.000 0.264 167 M C 2.336 178.650 176.300 0.022 0.000 1.063 167 M CA 1.438 56.761 55.300 0.038 0.000 1.119 167 M CB -0.233 32.392 32.600 0.041 0.000 1.377 167 M HN 0.251 nan 8.290 nan 0.000 0.415 168 A N 0.358 123.189 122.820 0.019 0.000 1.972 168 A HA -0.137 4.188 4.320 0.009 0.000 0.219 168 A C 2.097 179.685 177.584 0.007 0.000 1.169 168 A CA 2.123 54.166 52.037 0.010 0.000 0.635 168 A CB -0.931 18.072 19.000 0.006 0.000 0.810 168 A HN 0.591 nan 8.150 nan 0.000 0.446 169 T N -1.438 113.121 114.554 0.007 0.000 3.132 169 T HA 0.325 4.680 4.350 0.009 0.000 0.274 169 T C 0.028 174.731 174.700 0.006 0.000 1.011 169 T CA 0.040 62.143 62.100 0.004 0.000 0.899 169 T CB -0.293 68.575 68.868 -0.000 0.000 1.089 169 T HN 0.624 nan 8.240 nan 0.000 0.543 170 E N 0.815 121.020 120.200 0.009 0.000 2.283 170 E HA 0.694 5.050 4.350 0.009 0.000 0.271 170 E C -0.497 176.107 176.600 0.006 0.000 1.031 170 E CA -0.881 55.524 56.400 0.009 0.000 0.868 170 E CB 1.079 30.788 29.700 0.014 0.000 1.094 170 E HN 0.220 nan 8.360 nan 0.000 0.401 171 E N 0.000 120.203 120.200 0.005 0.000 2.725 171 E HA 0.000 4.356 4.350 0.009 0.000 0.291 171 E CA 0.000 56.402 56.400 0.003 0.000 0.976 171 E CB 0.000 29.701 29.700 0.002 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440