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 2qdk_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNXX XXXXXESHAV KIVVEAARRL DATA SEQUENCE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.027 0.000 0.988 3 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 4 S N 0.433 116.103 115.700 -0.051 0.000 2.535 4 S HA 0.273 4.743 4.470 0.000 0.000 0.272 4 S C -1.047 173.495 174.600 -0.097 0.000 1.149 4 S CA -0.609 57.553 58.200 -0.063 0.000 0.888 4 S CB 1.255 64.410 63.200 -0.074 0.000 1.110 4 S HN 0.595 nan 8.310 nan 0.000 0.463 5 D N 1.640 121.985 120.400 -0.092 0.000 2.339 5 D HA 0.166 4.806 4.640 0.000 0.000 0.217 5 D C 0.758 176.951 176.300 -0.177 0.000 1.050 5 D CA 0.868 54.797 54.000 -0.119 0.000 0.856 5 D CB 0.577 41.329 40.800 -0.079 0.000 0.922 5 D HN 0.501 nan 8.370 nan 0.000 0.518 6 V N -3.535 116.274 119.914 -0.175 0.000 3.102 6 V HA 0.424 4.544 4.120 0.000 0.000 0.312 6 V C 0.849 176.822 176.094 -0.202 0.000 1.135 6 V CA -0.967 61.211 62.300 -0.203 0.000 1.022 6 V CB 1.342 33.124 31.823 -0.069 0.000 1.056 6 V HN -0.196 nan 8.190 nan 0.000 0.436 7 F N -0.070 119.845 119.950 -0.058 0.000 2.163 7 F HA 0.001 4.528 4.527 0.000 0.000 0.297 7 F C 2.226 177.844 175.800 -0.302 0.000 1.094 7 F CA 2.502 60.390 58.000 -0.187 0.000 1.290 7 F CB -0.034 38.826 39.000 -0.234 0.000 1.017 7 F HN 0.724 nan 8.300 nan 0.000 0.483 8 H N -1.512 117.615 119.070 0.094 0.000 2.545 8 H HA 0.191 4.747 4.556 0.000 0.000 0.283 8 H C 1.909 177.232 175.328 -0.008 0.000 0.997 8 H CA 0.532 56.597 56.048 0.029 0.000 1.269 8 H CB -0.091 29.641 29.762 -0.050 0.000 1.451 8 H HN 0.042 nan 8.280 nan 0.000 0.508 9 L N -0.281 120.971 121.223 0.048 0.000 2.313 9 L HA 0.133 4.473 4.340 0.000 0.000 0.214 9 L C 1.140 178.122 176.870 0.187 0.000 1.119 9 L CA 0.704 55.594 54.840 0.083 0.000 0.809 9 L CB -0.241 41.817 42.059 -0.002 0.000 0.933 9 L HN 0.539 nan 8.230 nan 0.000 0.449 10 G N 1.191 110.023 108.800 0.053 0.000 2.246 10 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 10 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 10 G C -0.168 174.784 174.900 0.085 0.000 1.055 10 G CA 0.046 45.179 45.100 0.055 0.000 0.851 10 G HN 0.246 nan 8.290 nan 0.000 0.500 11 L N 0.086 121.331 121.223 0.035 0.000 2.354 11 L HA 0.821 5.161 4.340 0.000 0.000 0.269 11 L C 0.773 177.637 176.870 -0.009 0.000 1.005 11 L CA -0.577 54.276 54.840 0.021 0.000 0.819 11 L CB 2.354 44.430 42.059 0.028 0.000 1.311 11 L HN 0.349 nan 8.230 nan 0.000 0.423 12 T N -2.690 111.857 114.554 -0.012 0.000 2.952 12 T HA 0.301 4.651 4.350 0.000 0.000 0.286 12 T C 0.652 175.341 174.700 -0.018 0.000 1.024 12 T CA -0.779 61.307 62.100 -0.023 0.000 1.029 12 T CB 2.132 70.986 68.868 -0.023 0.000 1.094 12 T HN 0.589 nan 8.240 nan 0.000 0.515 13 K N 0.910 121.297 120.400 -0.021 0.000 2.103 13 K HA -0.174 4.146 4.320 0.000 0.000 0.207 13 K C 2.051 178.641 176.600 -0.015 0.000 1.048 13 K CA 1.760 58.037 56.287 -0.017 0.000 0.930 13 K CB -0.470 32.019 32.500 -0.018 0.000 0.716 13 K HN 0.629 nan 8.250 nan 0.000 0.444 14 N N 0.899 119.589 118.700 -0.017 0.000 2.223 14 N HA -0.140 4.600 4.740 0.000 0.000 0.185 14 N C 0.865 176.366 175.510 -0.016 0.000 1.016 14 N CA 1.500 54.540 53.050 -0.016 0.000 0.863 14 N CB -0.180 38.297 38.487 -0.017 0.000 0.983 14 N HN 0.238 nan 8.380 nan 0.000 0.429 15 D N -0.277 120.114 120.400 -0.016 0.000 2.221 15 D HA -0.130 4.511 4.640 0.000 0.000 0.204 15 D C 1.478 177.771 176.300 -0.012 0.000 0.982 15 D CA 0.673 54.663 54.000 -0.016 0.000 0.857 15 D CB -0.044 40.748 40.800 -0.013 0.000 0.934 15 D HN 0.273 nan 8.370 nan 0.000 0.475 16 L N 0.359 121.576 121.223 -0.010 0.000 2.418 16 L HA 0.015 4.356 4.340 0.000 0.000 0.218 16 L C 0.742 177.606 176.870 -0.010 0.000 1.125 16 L CA 0.505 55.340 54.840 -0.008 0.000 0.835 16 L CB -0.286 41.766 42.059 -0.012 0.000 0.953 16 L HN -0.066 nan 8.230 nan 0.000 0.454 17 Q N 0.019 119.813 119.800 -0.011 0.000 2.453 17 Q HA -0.263 4.077 4.340 0.000 0.000 0.294 17 Q C 1.227 177.220 176.000 -0.012 0.000 1.295 17 Q CA 0.935 56.732 55.803 -0.010 0.000 0.853 17 Q CB -2.174 26.559 28.738 -0.008 0.000 1.193 17 Q HN 0.670 nan 8.270 nan 0.000 0.461 18 G N -1.947 106.845 108.800 -0.014 0.000 2.179 18 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 18 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 18 G C 0.361 175.247 174.900 -0.024 0.000 0.977 18 G CA 0.407 45.497 45.100 -0.017 0.000 0.641 18 G HN 1.264 nan 8.290 nan 0.000 0.533 19 A N -0.313 122.491 122.820 -0.026 0.000 2.540 19 A HA 0.541 4.861 4.320 0.000 0.000 0.239 19 A C 1.046 178.594 177.584 -0.061 0.000 1.061 19 A CA 1.422 53.436 52.037 -0.039 0.000 0.758 19 A CB 0.196 19.175 19.000 -0.035 0.000 0.991 19 A HN 0.592 nan 8.150 nan 0.000 0.502 20 Q N 0.796 120.550 119.800 -0.077 0.000 2.164 20 Q HA 0.341 4.681 4.340 0.000 0.000 0.226 20 Q C -0.614 175.284 176.000 -0.171 0.000 0.813 20 Q CA 0.005 55.745 55.803 -0.105 0.000 0.978 20 Q CB 0.753 29.450 28.738 -0.069 0.000 1.149 20 Q HN 0.727 nan 8.270 nan 0.000 0.489 21 L N 0.589 121.712 121.223 -0.166 0.000 2.408 21 L HA 0.820 5.160 4.340 0.000 0.000 0.268 21 L C -1.762 174.986 176.870 -0.204 0.000 0.986 21 L CA -0.658 54.057 54.840 -0.209 0.000 0.820 21 L CB 1.730 43.717 42.059 -0.120 0.000 1.303 21 L HN -0.075 nan 8.230 nan 0.000 0.411 22 A N 5.580 128.228 122.820 -0.286 0.000 2.365 22 A HA 0.747 5.067 4.320 0.000 0.000 0.318 22 A C -1.021 176.537 177.584 -0.043 0.000 1.091 22 A CA -0.570 51.379 52.037 -0.148 0.000 0.763 22 A CB 1.178 20.087 19.000 -0.153 0.000 1.248 22 A HN 0.671 nan 8.150 nan 0.000 0.442 23 I N 2.301 122.879 120.570 0.013 0.000 2.336 23 I HA 0.407 4.577 4.170 0.000 0.000 0.292 23 I C -0.393 175.771 176.117 0.078 0.000 0.991 23 I CA -0.706 60.618 61.300 0.041 0.000 1.227 23 I CB 1.862 39.875 38.000 0.022 0.000 1.366 23 I HN 0.456 nan 8.210 nan 0.000 0.466 24 V N 5.310 125.283 119.914 0.099 0.000 2.327 24 V HA 0.504 4.624 4.120 0.000 0.000 0.272 24 V C -2.619 173.524 176.094 0.081 0.000 1.019 24 V CA -1.887 60.484 62.300 0.118 0.000 0.814 24 V CB 0.483 32.411 31.823 0.175 0.000 1.040 24 V HN 0.452 nan 8.190 nan 0.000 0.440 25 P HA 0.348 nan 4.420 nan 0.000 0.278 25 P C 0.974 178.299 177.300 0.042 0.000 1.258 25 P CA 0.203 63.326 63.100 0.039 0.000 0.811 25 P CB 1.886 33.597 31.700 0.019 0.000 1.063 26 G N -0.186 108.628 108.800 0.023 0.000 2.411 26 G HA2 -0.075 3.885 3.960 0.000 0.000 0.213 26 G HA3 -0.075 3.885 3.960 0.000 0.000 0.213 26 G C 0.234 175.132 174.900 -0.004 0.000 1.166 26 G CA 0.457 45.565 45.100 0.013 0.000 0.802 26 G HN 0.519 nan 8.290 nan 0.000 0.533 27 D N 0.469 120.864 120.400 -0.009 0.000 2.280 27 D HA 0.250 4.890 4.640 0.000 0.000 0.243 27 D C -1.111 175.182 176.300 -0.012 0.000 1.129 27 D CA -2.539 51.448 54.000 -0.022 0.000 0.848 27 D CB 2.105 42.887 40.800 -0.029 0.000 1.107 27 D HN -0.018 nan 8.370 nan 0.000 0.471 28 P HA -0.165 nan 4.420 nan 0.000 0.217 28 P C 0.583 177.888 177.300 0.007 0.000 1.148 28 P CA 1.115 64.224 63.100 0.014 0.000 0.828 28 P CB 0.356 32.059 31.700 0.004 0.000 0.783 29 E N -0.414 119.778 120.200 -0.014 0.000 2.338 29 E HA -0.149 4.201 4.350 0.000 0.000 0.197 29 E C 2.149 178.716 176.600 -0.055 0.000 1.007 29 E CA 0.424 56.809 56.400 -0.025 0.000 0.849 29 E CB -0.326 29.358 29.700 -0.027 0.000 0.774 29 E HN 0.154 nan 8.360 nan 0.000 0.506 30 R N 0.730 121.198 120.500 -0.054 0.000 2.240 30 R HA -0.024 4.316 4.340 0.000 0.000 0.203 30 R C 1.833 178.064 176.300 -0.115 0.000 1.011 30 R CA 0.333 56.390 56.100 -0.073 0.000 1.007 30 R CB 0.036 30.308 30.300 -0.046 0.000 0.911 30 R HN -0.042 nan 8.270 nan 0.000 0.468 31 V N 1.056 120.903 119.914 -0.111 0.000 2.255 31 V HA -0.276 3.845 4.120 0.000 0.000 0.247 31 V C 2.254 178.083 176.094 -0.442 0.000 1.051 31 V CA 2.355 64.559 62.300 -0.161 0.000 1.018 31 V CB -0.604 31.205 31.823 -0.023 0.000 0.641 31 V HN 0.524 nan 8.190 nan 0.000 0.445 32 E N 0.334 120.151 120.200 -0.638 0.000 2.085 32 E HA -0.290 4.060 4.350 0.000 0.000 0.194 32 E C 2.254 178.474 176.600 -0.633 0.000 0.994 32 E CA 1.683 57.435 56.400 -1.080 0.000 0.801 32 E CB -0.112 29.142 29.700 -0.744 0.000 0.743 32 E HN 0.594 nan 8.360 nan 0.000 0.453 33 K N 0.096 120.285 120.400 -0.353 0.000 2.074 33 K HA -0.166 4.154 4.320 0.000 0.000 0.209 33 K C 2.238 178.723 176.600 -0.192 0.000 1.048 33 K CA 1.747 57.900 56.287 -0.223 0.000 0.926 33 K CB -0.192 32.222 32.500 -0.143 0.000 0.713 33 K HN 0.274 nan 8.250 nan 0.000 0.444 34 I N 0.723 121.182 120.570 -0.184 0.000 2.286 34 I HA -0.210 3.960 4.170 0.000 0.000 0.245 34 I C 2.462 178.505 176.117 -0.124 0.000 1.104 34 I CA 0.869 62.097 61.300 -0.121 0.000 1.397 34 I CB -0.314 37.636 38.000 -0.082 0.000 1.072 34 I HN 0.128 nan 8.210 nan 0.000 0.417 35 A N 0.766 123.469 122.820 -0.194 0.000 2.019 35 A HA -0.129 4.191 4.320 0.000 0.000 0.219 35 A C 2.478 179.997 177.584 -0.108 0.000 1.164 35 A CA 1.677 53.637 52.037 -0.128 0.000 0.644 35 A CB -0.687 18.223 19.000 -0.150 0.000 0.805 35 A HN 0.432 nan 8.150 nan 0.000 0.449 36 A N -0.323 122.389 122.820 -0.181 0.000 2.067 36 A HA 0.067 4.387 4.320 0.000 0.000 0.219 36 A C 1.894 179.445 177.584 -0.057 0.000 1.158 36 A CA 1.112 53.082 52.037 -0.113 0.000 0.661 36 A CB -0.494 18.421 19.000 -0.141 0.000 0.801 36 A HN 0.482 nan 8.150 nan 0.000 0.452 37 L N -1.203 119.985 121.223 -0.057 0.000 2.551 37 L HA 0.058 4.398 4.340 0.000 0.000 0.228 37 L C 0.953 177.813 176.870 -0.016 0.000 1.153 37 L CA 0.182 55.002 54.840 -0.032 0.000 0.851 37 L CB -0.432 41.608 42.059 -0.032 0.000 0.959 37 L HN 0.440 nan 8.230 nan 0.000 0.451 38 M N -1.605 117.990 119.600 -0.009 0.000 2.852 38 M HA 0.289 4.770 4.480 0.000 0.000 0.301 38 M C -0.671 175.641 176.300 0.020 0.000 1.229 38 M CA -0.807 54.497 55.300 0.007 0.000 0.832 38 M CB 1.605 34.212 32.600 0.013 0.000 1.726 38 M HN -0.261 nan 8.290 nan 0.000 0.497 39 D N 0.404 120.818 120.400 0.024 0.000 2.283 39 D HA 0.225 4.865 4.640 0.000 0.000 0.248 39 D C -0.683 175.645 176.300 0.046 0.000 1.072 39 D CA 0.399 54.416 54.000 0.029 0.000 0.929 39 D CB 0.657 41.469 40.800 0.020 0.000 1.182 39 D HN 0.441 nan 8.370 nan 0.000 0.433 40 K N 0.398 120.828 120.400 0.050 0.000 3.278 40 K HA -0.132 4.188 4.320 0.000 0.000 0.270 40 K C -2.283 174.376 176.600 0.098 0.000 0.955 40 K CA 0.216 56.539 56.287 0.060 0.000 0.723 40 K CB -1.273 31.250 32.500 0.040 0.000 1.382 40 K HN 0.412 nan 8.250 nan 0.000 0.461 41 P HA 0.161 nan 4.420 nan 0.000 0.276 41 P C -0.434 177.063 177.300 0.328 0.000 1.235 41 P CA -0.149 63.123 63.100 0.285 0.000 0.772 41 P CB 1.333 33.209 31.700 0.293 0.000 0.871 42 V N 3.662 123.714 119.914 0.230 0.000 2.623 42 V HA 0.297 4.417 4.120 0.000 0.000 0.304 42 V C 0.350 176.053 176.094 -0.652 0.000 1.054 42 V CA -0.936 61.266 62.300 -0.163 0.000 0.882 42 V CB 2.097 33.854 31.823 -0.109 0.000 1.002 42 V HN 0.479 nan 8.190 nan 0.000 0.424 43 K N 3.182 122.728 120.400 -1.423 0.000 2.350 43 K HA 0.429 4.749 4.320 0.000 0.000 0.279 43 K C 0.045 176.231 176.600 -0.690 0.000 1.027 43 K CA -0.178 55.101 56.287 -1.680 0.000 0.969 43 K CB 0.803 32.394 32.500 -1.516 0.000 0.954 43 K HN 0.653 nan 8.250 nan 0.000 0.474 44 L N 2.317 123.258 121.223 -0.471 0.000 2.453 44 L HA 0.359 4.699 4.340 0.000 0.000 0.190 44 L C 0.378 177.166 176.870 -0.136 0.000 1.093 44 L CA 0.056 54.770 54.840 -0.209 0.000 0.834 44 L CB 0.399 42.401 42.059 -0.094 0.000 1.090 44 L HN 0.734 nan 8.230 nan 0.000 0.489 45 A N -0.997 121.763 122.820 -0.100 0.000 2.608 45 A HA 0.645 4.965 4.320 0.000 0.000 0.292 45 A C -1.241 176.303 177.584 -0.066 0.000 1.066 45 A CA -0.281 51.719 52.037 -0.062 0.000 0.676 45 A CB 1.826 20.877 19.000 0.086 0.000 1.277 45 A HN -0.107 nan 8.150 nan 0.000 0.413 46 S N 0.659 116.215 115.700 -0.240 0.000 2.720 46 S HA 0.666 5.136 4.470 0.000 0.000 0.278 46 S C -1.737 172.623 174.600 -0.401 0.000 1.172 46 S CA -0.476 57.627 58.200 -0.161 0.000 1.019 46 S CB 0.410 63.559 63.200 -0.084 0.000 1.049 46 S HN 0.730 nan 8.310 nan 0.000 0.483 47 H N 3.359 122.523 119.070 0.156 0.000 2.856 47 H HA 0.521 5.077 4.556 0.000 0.000 0.355 47 H C 0.531 175.960 175.328 0.169 0.000 1.079 47 H CA -0.462 55.684 56.048 0.162 0.000 1.240 47 H CB 1.601 31.484 29.762 0.200 0.000 1.701 47 H HN 0.786 nan 8.280 nan 0.000 0.527 48 R N 0.475 121.094 120.500 0.199 0.000 3.750 48 R HA -0.229 4.111 4.340 0.000 0.000 0.495 48 R C 1.028 177.261 176.300 -0.112 0.000 0.241 48 R CA 1.925 58.050 56.100 0.042 0.000 1.551 48 R CB -0.738 29.602 30.300 0.068 0.000 0.956 48 R HN 0.764 nan 8.270 nan 0.000 0.584 49 E N 1.966 121.918 120.200 -0.412 0.000 2.445 49 E HA 0.023 4.373 4.350 0.000 0.000 0.189 49 E C -0.152 176.192 176.600 -0.427 0.000 1.069 49 E CA 0.579 56.718 56.400 -0.436 0.000 0.871 49 E CB 0.062 29.478 29.700 -0.474 0.000 0.991 49 E HN 0.352 nan 8.360 nan 0.000 0.481 50 F N 1.593 121.600 119.950 0.095 0.000 2.303 50 F HA 0.304 4.831 4.527 0.000 0.000 0.368 50 F C 0.211 176.076 175.800 0.109 0.000 1.105 50 F CA -0.687 57.378 58.000 0.108 0.000 1.153 50 F CB 1.459 40.541 39.000 0.137 0.000 1.362 50 F HN -0.313 nan 8.300 nan 0.000 0.511 51 T N 2.118 116.814 114.554 0.237 0.000 2.771 51 T HA 0.491 4.841 4.350 0.000 0.000 0.281 51 T C -0.326 174.532 174.700 0.263 0.000 0.982 51 T CA -0.766 61.462 62.100 0.213 0.000 0.978 51 T CB 1.165 70.144 68.868 0.185 0.000 0.930 51 T HN 0.540 nan 8.240 nan 0.000 0.447 52 S N 2.287 118.141 115.700 0.256 0.000 2.521 52 S HA 0.770 5.240 4.470 0.000 0.000 0.295 52 S C -1.576 173.186 174.600 0.270 0.000 1.098 52 S CA -1.003 57.349 58.200 0.253 0.000 0.999 52 S CB 1.206 64.504 63.200 0.163 0.000 1.034 52 S HN 0.648 nan 8.310 nan 0.000 0.483 53 W N 1.224 122.543 121.300 0.032 0.000 2.882 53 W HA 0.676 5.336 4.660 0.000 0.000 0.345 53 W C 0.246 176.773 176.519 0.014 0.000 1.125 53 W CA -0.845 56.511 57.345 0.019 0.000 1.167 53 W CB 1.822 31.290 29.460 0.014 0.000 1.431 53 W HN 0.760 nan 8.180 nan 0.000 0.543 54 R N 1.414 122.032 120.500 0.197 0.000 2.664 54 R HA 0.891 5.231 4.340 0.000 0.000 0.286 54 R C -0.701 175.693 176.300 0.157 0.000 0.967 54 R CA -0.358 55.819 56.100 0.127 0.000 0.933 54 R CB 1.596 31.924 30.300 0.047 0.000 1.146 54 R HN 0.643 nan 8.270 nan 0.000 0.468 55 A N 2.468 125.352 122.820 0.107 0.000 2.535 55 A HA 0.556 4.876 4.320 0.000 0.000 0.296 55 A C -1.594 176.019 177.584 0.048 0.000 1.248 55 A CA -0.747 51.344 52.037 0.090 0.000 0.686 55 A CB 1.654 20.709 19.000 0.093 0.000 1.315 55 A HN 0.717 nan 8.150 nan 0.000 0.460 56 E N -0.736 119.486 120.200 0.038 0.000 2.272 56 E HA 0.568 4.918 4.350 0.000 0.000 0.269 56 E C -2.057 174.552 176.600 0.014 0.000 0.877 56 E CA -0.653 55.759 56.400 0.021 0.000 0.755 56 E CB 2.498 32.209 29.700 0.018 0.000 1.192 56 E HN 0.295 nan 8.360 nan 0.000 0.422 57 L N 3.367 124.593 121.223 0.006 0.000 2.406 57 L HA 0.292 4.632 4.340 0.000 0.000 0.270 57 L C -0.860 176.009 176.870 -0.002 0.000 0.982 57 L CA -0.130 54.711 54.840 0.001 0.000 0.843 57 L CB 1.035 43.092 42.059 -0.003 0.000 1.225 57 L HN 0.568 nan 8.230 nan 0.000 0.412 58 D N 4.347 124.746 120.400 -0.001 0.000 2.701 58 D HA -0.222 4.419 4.640 0.000 0.000 0.235 58 D C 1.107 177.406 176.300 -0.002 0.000 1.155 58 D CA 1.349 55.347 54.000 -0.002 0.000 0.649 58 D CB -0.722 40.076 40.800 -0.004 0.000 1.050 58 D HN 1.148 nan 8.370 nan 0.000 0.425 59 G N -0.581 108.220 108.800 0.000 0.000 2.176 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 59 G C 0.230 175.130 174.900 -0.001 0.000 0.979 59 G CA 0.621 45.721 45.100 0.000 0.000 0.641 59 G HN 0.454 nan 8.290 nan 0.000 0.530 60 K N 0.591 120.989 120.400 -0.003 0.000 2.221 60 K HA 0.719 5.039 4.320 0.000 0.000 0.258 60 K C 0.472 177.069 176.600 -0.004 0.000 0.944 60 K CA -0.161 56.122 56.287 -0.006 0.000 0.823 60 K CB 2.045 34.539 32.500 -0.010 0.000 1.113 60 K HN 0.496 nan 8.250 nan 0.000 0.431 61 A N 1.935 124.752 122.820 -0.005 0.000 2.498 61 A HA 0.336 4.656 4.320 0.000 0.000 0.239 61 A C 0.042 177.621 177.584 -0.008 0.000 1.068 61 A CA -0.263 51.773 52.037 -0.002 0.000 0.766 61 A CB -0.027 18.971 19.000 -0.004 0.000 1.003 61 A HN 0.540 nan 8.150 nan 0.000 0.497 62 V N 0.786 120.701 119.914 0.002 0.000 2.888 62 V HA 0.693 4.813 4.120 0.000 0.000 0.309 62 V C -0.652 175.452 176.094 0.017 0.000 1.114 62 V CA -1.038 61.259 62.300 -0.005 0.000 0.940 62 V CB 1.739 33.559 31.823 -0.005 0.000 1.021 62 V HN 0.667 nan 8.190 nan 0.000 0.426 63 I N 3.463 124.036 120.570 0.004 0.000 2.437 63 I HA 0.590 4.760 4.170 0.000 0.000 0.298 63 I C -0.299 175.852 176.117 0.057 0.000 0.984 63 I CA -0.636 60.687 61.300 0.040 0.000 1.214 63 I CB 1.947 39.959 38.000 0.019 0.000 1.365 63 I HN 0.548 nan 8.210 nan 0.000 0.469 64 V N 5.308 125.288 119.914 0.109 0.000 2.409 64 V HA 0.416 4.536 4.120 0.000 0.000 0.291 64 V C -0.387 175.798 176.094 0.151 0.000 1.020 64 V CA -0.480 61.883 62.300 0.105 0.000 0.848 64 V CB 2.018 33.888 31.823 0.078 0.000 0.990 64 V HN 0.896 nan 8.190 nan 0.000 0.430 65 C N 4.924 124.309 119.300 0.142 0.000 2.608 65 C HA 0.718 5.178 4.460 0.000 0.000 0.325 65 C C 0.523 175.620 174.990 0.179 0.000 1.147 65 C CA -0.373 58.752 59.018 0.179 0.000 1.359 65 C CB 1.244 29.091 27.740 0.178 0.000 1.912 65 C HN 1.052 nan 8.230 nan 0.000 0.466 66 S N 3.100 118.915 115.700 0.191 0.000 2.592 66 S HA 0.421 4.891 4.470 0.000 0.000 0.271 66 S C 0.867 175.613 174.600 0.243 0.000 1.326 66 S CA 0.395 58.690 58.200 0.158 0.000 1.024 66 S CB 1.345 64.602 63.200 0.095 0.000 0.921 66 S HN 1.061 nan 8.310 nan 0.000 0.527 67 T N -1.822 112.832 114.554 0.166 0.000 2.990 67 T HA 0.525 4.875 4.350 0.000 0.000 0.250 67 T C 1.166 175.914 174.700 0.080 0.000 1.041 67 T CA 0.343 62.570 62.100 0.212 0.000 1.010 67 T CB -0.879 68.065 68.868 0.126 0.000 1.003 67 T HN 1.941 nan 8.240 nan 0.000 0.499 68 G N 1.590 110.369 108.800 -0.036 0.000 2.855 68 G HA2 -0.140 3.820 3.960 0.000 0.000 0.352 68 G HA3 -0.140 3.820 3.960 0.000 0.000 0.352 68 G C -0.542 174.331 174.900 -0.045 0.000 1.415 68 G CA -0.462 44.576 45.100 -0.103 0.000 0.871 68 G HN 0.650 nan 8.290 nan 0.000 0.543 69 I N 2.167 122.703 120.570 -0.057 0.000 2.441 69 I HA 0.508 4.678 4.170 0.000 0.000 0.287 69 I C 1.139 177.243 176.117 -0.021 0.000 1.049 69 I CA 1.167 62.447 61.300 -0.034 0.000 1.381 69 I CB 0.587 38.559 38.000 -0.047 0.000 1.409 69 I HN 1.970 nan 8.210 nan 0.000 0.523 70 G N 3.940 112.736 108.800 -0.007 0.000 2.663 70 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 70 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 70 G C 0.563 175.463 174.900 0.001 0.000 1.246 70 G CA -0.470 44.628 45.100 -0.003 0.000 0.795 70 G HN 0.932 nan 8.290 nan 0.000 0.627 71 G N 0.384 109.183 108.800 -0.003 0.000 2.440 71 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 71 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 71 G C 0.110 175.010 174.900 0.001 0.000 1.154 71 G CA 2.168 47.266 45.100 -0.004 0.000 0.767 71 G HN 0.685 nan 8.290 nan 0.000 0.552 72 P HA -0.082 nan 4.420 nan 0.000 0.215 72 P C 2.445 179.764 177.300 0.033 0.000 1.157 72 P CA 2.199 65.295 63.100 -0.006 0.000 0.863 72 P CB -0.179 31.509 31.700 -0.021 0.000 0.787 73 S N -1.929 113.804 115.700 0.054 0.000 2.402 73 S HA -0.114 4.356 4.470 0.000 0.000 0.229 73 S C 1.923 176.650 174.600 0.212 0.000 1.021 73 S CA 1.713 60.008 58.200 0.158 0.000 0.974 73 S CB -1.962 61.275 63.200 0.062 0.000 0.800 73 S HN 0.080 nan 8.310 nan 0.000 0.484 74 T N 3.054 117.669 114.554 0.101 0.000 2.746 74 T HA -0.113 4.237 4.350 0.000 0.000 0.267 74 T C 2.326 177.019 174.700 -0.011 0.000 1.039 74 T CA 1.815 63.949 62.100 0.055 0.000 1.142 74 T CB -0.713 68.156 68.868 0.001 0.000 0.866 74 T HN 0.798 nan 8.240 nan 0.000 0.444 75 S N 1.194 116.892 115.700 -0.004 0.000 2.399 75 S HA -0.021 4.449 4.470 0.000 0.000 0.231 75 S C 2.063 176.657 174.600 -0.011 0.000 1.022 75 S CA 0.708 58.906 58.200 -0.004 0.000 0.983 75 S CB -0.731 62.562 63.200 0.156 0.000 0.803 75 S HN 0.500 nan 8.310 nan 0.000 0.480 76 I N 2.152 122.702 120.570 -0.034 0.000 2.202 76 I HA -0.108 4.062 4.170 0.000 0.000 0.242 76 I C 3.108 179.091 176.117 -0.224 0.000 1.091 76 I CA 1.183 62.392 61.300 -0.151 0.000 1.368 76 I CB -0.663 37.154 38.000 -0.306 0.000 1.058 76 I HN 0.432 nan 8.210 nan 0.000 0.410 77 A N 0.290 122.976 122.820 -0.224 0.000 1.902 77 A HA -0.134 4.186 4.320 0.000 0.000 0.217 77 A C 2.410 179.952 177.584 -0.069 0.000 1.181 77 A CA 1.635 53.548 52.037 -0.206 0.000 0.623 77 A CB -0.890 18.116 19.000 0.010 0.000 0.818 77 A HN 0.244 nan 8.150 nan 0.000 0.443 78 V N 0.102 119.938 119.914 -0.132 0.000 2.307 78 V HA -0.226 3.894 4.120 0.000 0.000 0.245 78 V C 2.611 178.612 176.094 -0.155 0.000 1.045 78 V CA 2.381 64.496 62.300 -0.309 0.000 1.024 78 V CB -0.705 30.752 31.823 -0.611 0.000 0.651 78 V HN 0.758 nan 8.190 nan 0.000 0.449 79 E N 0.969 121.109 120.200 -0.099 0.000 2.058 79 E HA -0.251 4.099 4.350 0.000 0.000 0.194 79 E C 2.073 178.697 176.600 0.039 0.000 0.997 79 E CA 2.032 58.429 56.400 -0.005 0.000 0.801 79 E CB -0.301 29.429 29.700 0.050 0.000 0.746 79 E HN 0.675 nan 8.360 nan 0.000 0.450 80 E N -0.129 120.082 120.200 0.018 0.000 2.106 80 E HA -0.107 4.243 4.350 0.000 0.000 0.192 80 E C 2.271 178.903 176.600 0.053 0.000 0.984 80 E CA 0.965 57.381 56.400 0.027 0.000 0.806 80 E CB -0.131 29.566 29.700 -0.006 0.000 0.750 80 E HN 0.304 nan 8.360 nan 0.000 0.458 81 L N 0.642 121.927 121.223 0.102 0.000 2.083 81 L HA -0.187 4.153 4.340 0.000 0.000 0.209 81 L C 2.578 179.561 176.870 0.188 0.000 1.083 81 L CA 0.996 55.936 54.840 0.167 0.000 0.752 81 L CB -0.442 41.806 42.059 0.315 0.000 0.899 81 L HN 0.149 nan 8.230 nan 0.000 0.433 82 A N -0.480 122.499 122.820 0.265 0.000 1.902 82 A HA -0.247 4.073 4.320 0.000 0.000 0.217 82 A C 2.210 179.856 177.584 0.102 0.000 1.181 82 A CA 1.492 53.658 52.037 0.216 0.000 0.623 82 A CB -0.448 18.668 19.000 0.193 0.000 0.818 82 A HN 0.483 nan 8.150 nan 0.000 0.443 83 Q N -0.565 119.279 119.800 0.074 0.000 2.170 83 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 83 Q C 1.598 177.611 176.000 0.021 0.000 0.976 83 Q CA 1.263 57.089 55.803 0.038 0.000 0.858 83 Q CB -0.286 28.466 28.738 0.023 0.000 0.907 83 Q HN 0.687 nan 8.270 nan 0.000 0.433 84 L N -1.298 119.940 121.223 0.025 0.000 2.591 84 L HA 0.161 4.501 4.340 0.000 0.000 0.228 84 L C 1.164 178.036 176.870 0.003 0.000 1.133 84 L CA 0.493 55.337 54.840 0.008 0.000 0.880 84 L CB 0.251 42.313 42.059 0.007 0.000 1.033 84 L HN 0.400 nan 8.230 nan 0.000 0.450 85 G N -0.445 108.362 108.800 0.012 0.000 2.205 85 G HA2 -0.172 3.788 3.960 0.000 0.000 0.180 85 G HA3 -0.172 3.788 3.960 0.000 0.000 0.180 85 G C 0.205 175.085 174.900 -0.032 0.000 1.004 85 G CA -0.718 44.380 45.100 -0.004 0.000 0.670 85 G HN 0.051 nan 8.290 nan 0.000 0.496 86 I N 1.188 121.725 120.570 -0.054 0.000 2.556 86 I HA 0.334 4.504 4.170 0.000 0.000 0.284 86 I C 1.267 177.279 176.117 -0.174 0.000 1.114 86 I CA 0.213 61.386 61.300 -0.212 0.000 1.418 86 I CB 1.018 38.764 38.000 -0.424 0.000 1.394 86 I HN 0.082 nan 8.210 nan 0.000 0.552 87 R N 2.929 123.302 120.500 -0.211 0.000 2.487 87 R HA 0.205 4.545 4.340 0.000 0.000 0.272 87 R C -0.261 176.005 176.300 -0.057 0.000 0.928 87 R CA 0.168 56.240 56.100 -0.046 0.000 1.077 87 R CB 0.611 30.905 30.300 -0.010 0.000 1.265 87 R HN 0.538 nan 8.270 nan 0.000 0.537 88 T N 1.173 115.557 114.554 -0.282 0.000 2.879 88 T HA 0.589 4.939 4.350 0.000 0.000 0.290 88 T C -1.063 173.398 174.700 -0.399 0.000 0.993 88 T CA -0.300 61.698 62.100 -0.169 0.000 0.975 88 T CB 1.332 70.142 68.868 -0.097 0.000 0.981 88 T HN -0.167 nan 8.240 nan 0.000 0.439 89 F N 2.511 122.458 119.950 -0.005 0.000 2.493 89 F HA 0.586 5.114 4.527 0.000 0.000 0.329 89 F C -0.320 175.477 175.800 -0.005 0.000 1.126 89 F CA -1.084 56.913 58.000 -0.005 0.000 0.937 89 F CB 1.401 40.394 39.000 -0.012 0.000 1.146 89 F HN 0.224 nan 8.300 nan 0.000 0.442 90 L N 4.163 125.467 121.223 0.135 0.000 2.316 90 L HA 0.524 4.864 4.340 0.000 0.000 0.280 90 L C -0.066 176.854 176.870 0.084 0.000 1.006 90 L CA -0.697 54.193 54.840 0.083 0.000 0.836 90 L CB 1.727 43.807 42.059 0.035 0.000 1.221 90 L HN 0.596 nan 8.230 nan 0.000 0.418 91 R N 3.328 123.872 120.500 0.074 0.000 2.357 91 R HA 0.525 4.865 4.340 0.000 0.000 0.296 91 R C -0.960 175.363 176.300 0.038 0.000 1.052 91 R CA -0.516 55.619 56.100 0.057 0.000 0.988 91 R CB 1.199 31.525 30.300 0.044 0.000 1.025 91 R HN 0.529 nan 8.270 nan 0.000 0.469 92 I N 3.972 124.562 120.570 0.034 0.000 2.410 92 I HA 0.583 4.753 4.170 0.000 0.000 0.286 92 I C -0.713 175.416 176.117 0.021 0.000 1.009 92 I CA -0.205 61.109 61.300 0.024 0.000 1.111 92 I CB 1.647 39.657 38.000 0.018 0.000 1.262 92 I HN 0.752 nan 8.210 nan 0.000 0.443 93 G N 4.197 113.010 108.800 0.021 0.000 3.015 93 G HA2 0.734 4.694 3.960 0.000 0.000 0.281 93 G HA3 0.734 4.694 3.960 0.000 0.000 0.281 93 G C -1.050 173.863 174.900 0.021 0.000 1.386 93 G CA -0.319 44.793 45.100 0.020 0.000 0.959 93 G HN 0.658 nan 8.290 nan 0.000 0.522 94 T N -2.939 111.630 114.554 0.025 0.000 2.912 94 T HA 0.738 5.088 4.350 0.000 0.000 0.288 94 T C -0.448 174.275 174.700 0.039 0.000 1.030 94 T CA -0.649 61.469 62.100 0.030 0.000 1.020 94 T CB 2.064 70.950 68.868 0.029 0.000 1.056 94 T HN 0.829 nan 8.240 nan 0.000 0.480 95 T N -0.133 114.444 114.554 0.039 0.000 2.853 95 T HA 0.666 5.016 4.350 0.000 0.000 0.311 95 T C -0.553 174.168 174.700 0.036 0.000 1.307 95 T CA -0.436 61.687 62.100 0.039 0.000 1.019 95 T CB 1.380 70.265 68.868 0.028 0.000 1.264 95 T HN 1.165 nan 8.240 nan 0.000 0.497 96 G N 1.644 110.467 108.800 0.039 0.000 2.384 96 G HA2 0.645 4.605 3.960 0.000 0.000 0.316 96 G HA3 0.645 4.605 3.960 0.000 0.000 0.316 96 G C -0.027 174.892 174.900 0.033 0.000 1.160 96 G CA -0.220 44.901 45.100 0.036 0.000 0.936 96 G HN 0.968 nan 8.290 nan 0.000 0.455 97 A N 2.260 125.085 122.820 0.007 0.000 2.371 97 A HA 0.571 4.891 4.320 0.000 0.000 0.257 97 A C 1.052 178.623 177.584 -0.022 0.000 1.089 97 A CA -0.488 51.533 52.037 -0.027 0.000 0.794 97 A CB 0.329 19.303 19.000 -0.043 0.000 1.029 97 A HN 1.282 nan 8.150 nan 0.000 0.488 98 I N -2.122 118.414 120.570 -0.057 0.000 4.154 98 I HA 0.252 4.422 4.170 0.000 0.000 0.334 98 I C -0.180 175.923 176.117 -0.024 0.000 1.371 98 I CA -0.303 60.976 61.300 -0.034 0.000 1.110 98 I CB 0.233 38.181 38.000 -0.087 0.000 1.085 98 I HN 0.326 nan 8.210 nan 0.000 0.398 99 Q N 2.016 121.791 119.800 -0.042 0.000 2.256 99 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 99 Q C -1.885 174.105 176.000 -0.017 0.000 0.936 99 Q CA -1.961 53.828 55.803 -0.022 0.000 0.903 99 Q CB 1.828 30.538 28.738 -0.045 0.000 1.263 99 Q HN -0.027 nan 8.270 nan 0.000 0.440 100 P HA -0.157 nan 4.420 nan 0.000 0.216 100 P C 0.528 177.753 177.300 -0.124 0.000 1.150 100 P CA 1.513 64.582 63.100 -0.052 0.000 0.843 100 P CB 0.234 31.917 31.700 -0.028 0.000 0.787 101 H N -1.769 117.276 119.070 -0.042 0.000 2.524 101 H HA 0.231 4.787 4.556 0.000 0.000 0.280 101 H C 0.584 175.872 175.328 -0.066 0.000 1.018 101 H CA -0.040 55.990 56.048 -0.028 0.000 1.165 101 H CB 0.001 29.761 29.762 -0.003 0.000 1.411 101 H HN 0.202 nan 8.280 nan 0.000 0.569 102 I N 2.286 122.819 120.570 -0.062 0.000 2.321 102 I HA 0.082 4.252 4.170 0.000 0.000 0.291 102 I C -0.157 175.940 176.117 -0.033 0.000 0.998 102 I CA -0.647 60.561 61.300 -0.154 0.000 1.227 102 I CB 1.151 38.969 38.000 -0.302 0.000 1.368 102 I HN 0.031 nan 8.210 nan 0.000 0.466 103 N N 5.065 123.789 118.700 0.040 0.000 2.492 103 N HA 0.320 5.060 4.740 0.000 0.000 0.289 103 N C -0.439 175.096 175.510 0.042 0.000 1.133 103 N CA -0.621 52.452 53.050 0.039 0.000 0.961 103 N CB 1.920 40.441 38.487 0.057 0.000 1.186 103 N HN 0.173 nan 8.380 nan 0.000 0.493 104 V N 0.933 120.863 119.914 0.026 0.000 2.617 104 V HA 0.210 4.330 4.120 0.000 0.000 0.304 104 V C 1.516 177.630 176.094 0.033 0.000 1.040 104 V CA 1.601 63.916 62.300 0.025 0.000 1.149 104 V CB 0.111 31.944 31.823 0.016 0.000 0.914 104 V HN 1.050 nan 8.190 nan 0.000 0.487 105 G N 3.810 112.631 108.800 0.036 0.000 2.213 105 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 105 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 105 G C -0.009 174.943 174.900 0.087 0.000 0.991 105 G CA 0.054 45.177 45.100 0.038 0.000 0.629 105 G HN 0.673 nan 8.290 nan 0.000 0.517 106 D N 0.001 120.464 120.400 0.105 0.000 2.361 106 D HA 0.482 5.122 4.640 0.000 0.000 0.239 106 D C 0.546 176.925 176.300 0.132 0.000 1.200 106 D CA 0.144 54.234 54.000 0.149 0.000 0.915 106 D CB 1.498 42.437 40.800 0.232 0.000 1.170 106 D HN 0.228 nan 8.370 nan 0.000 0.444 107 V N 1.810 121.801 119.914 0.128 0.000 2.417 107 V HA 0.339 4.459 4.120 0.000 0.000 0.291 107 V C -0.026 176.129 176.094 0.102 0.000 1.024 107 V CA -0.729 61.626 62.300 0.092 0.000 0.861 107 V CB 1.296 33.154 31.823 0.058 0.000 0.985 107 V HN 0.265 nan 8.190 nan 0.000 0.436 108 L N 5.238 126.511 121.223 0.083 0.000 2.322 108 L HA 0.642 4.982 4.340 0.000 0.000 0.281 108 L C -0.661 176.234 176.870 0.041 0.000 1.014 108 L CA -0.807 54.081 54.840 0.080 0.000 0.815 108 L CB 1.987 44.081 42.059 0.058 0.000 1.247 108 L HN 0.332 nan 8.230 nan 0.000 0.421 109 V N 1.820 121.754 119.914 0.033 0.000 2.398 109 V HA 0.299 4.419 4.120 0.000 0.000 0.286 109 V C 0.243 176.342 176.094 0.008 0.000 1.026 109 V CA -0.415 61.892 62.300 0.010 0.000 0.868 109 V CB 1.781 33.600 31.823 -0.007 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.443 110 T N 3.341 117.896 114.554 0.002 0.000 2.743 110 T HA 0.198 4.548 4.350 0.000 0.000 0.293 110 T C 1.326 176.025 174.700 -0.001 0.000 0.945 110 T CA 0.177 62.275 62.100 -0.003 0.000 1.030 110 T CB 1.193 70.056 68.868 -0.008 0.000 0.912 110 T HN 0.966 nan 8.240 nan 0.000 0.483 111 T N 0.673 115.227 114.554 0.001 0.000 2.978 111 T HA 0.466 4.816 4.350 0.000 0.000 0.262 111 T C 0.722 175.428 174.700 0.009 0.000 1.063 111 T CA 0.308 62.414 62.100 0.010 0.000 1.140 111 T CB 0.143 69.021 68.868 0.017 0.000 0.886 111 T HN 0.775 nan 8.240 nan 0.000 0.470 112 A N -0.115 122.702 122.820 -0.005 0.000 2.586 112 A HA 0.688 5.008 4.320 0.000 0.000 0.291 112 A C -0.950 176.615 177.584 -0.031 0.000 1.062 112 A CA -0.593 51.438 52.037 -0.010 0.000 0.666 112 A CB 1.108 20.101 19.000 -0.012 0.000 1.281 112 A HN 0.284 nan 8.150 nan 0.000 0.421 113 S N -0.398 115.282 115.700 -0.034 0.000 2.542 113 S HA 0.633 5.103 4.470 0.000 0.000 0.293 113 S C -0.695 173.852 174.600 -0.088 0.000 1.089 113 S CA -0.400 57.761 58.200 -0.066 0.000 0.961 113 S CB 1.408 64.579 63.200 -0.049 0.000 1.062 113 S HN 1.309 nan 8.310 nan 0.000 0.483 114 V N 5.022 124.832 119.914 -0.173 0.000 2.521 114 V HA 0.288 4.408 4.120 0.000 0.000 0.286 114 V C 0.622 176.629 176.094 -0.144 0.000 1.034 114 V CA 0.046 62.206 62.300 -0.234 0.000 1.045 114 V CB 0.364 31.849 31.823 -0.563 0.000 0.974 114 V HN 0.758 nan 8.190 nan 0.000 0.480 115 R N 5.242 125.709 120.500 -0.055 0.000 2.891 115 R HA 0.328 4.668 4.340 0.000 0.000 0.248 115 R C 0.034 176.365 176.300 0.052 0.000 1.439 115 R CA -0.135 55.973 56.100 0.013 0.000 1.288 115 R CB 0.043 30.376 30.300 0.055 0.000 1.212 115 R HN 0.664 nan 8.270 nan 0.000 0.605 116 L N 2.040 123.296 121.223 0.055 0.000 2.851 116 L HA 0.132 4.472 4.340 0.000 0.000 0.237 116 L C 0.289 177.242 176.870 0.138 0.000 1.257 116 L CA -0.219 54.719 54.840 0.165 0.000 1.061 116 L CB -0.644 41.549 42.059 0.224 0.000 1.372 116 L HN 0.500 nan 8.230 nan 0.000 0.493 117 D N -1.435 119.021 120.400 0.095 0.000 2.621 117 D HA 0.330 4.970 4.640 0.000 0.000 0.255 117 D C 0.706 177.054 176.300 0.079 0.000 1.122 117 D CA -0.337 53.705 54.000 0.070 0.000 1.096 117 D CB 1.856 42.680 40.800 0.041 0.000 1.282 117 D HN -0.079 nan 8.370 nan 0.000 0.619 118 G N -1.268 107.562 108.800 0.049 0.000 2.748 118 G HA2 0.257 4.217 3.960 0.000 0.000 0.204 118 G HA3 0.257 4.217 3.960 0.000 0.000 0.204 118 G C 1.249 176.143 174.900 -0.010 0.000 1.095 118 G CA 0.587 45.717 45.100 0.050 0.000 0.775 118 G HN 0.613 nan 8.290 nan 0.000 0.531 119 A N 1.778 124.549 122.820 -0.081 0.000 1.969 119 A HA 0.015 4.335 4.320 0.000 0.000 0.218 119 A C 2.656 180.311 177.584 0.120 0.000 1.169 119 A CA 2.310 54.248 52.037 -0.164 0.000 0.635 119 A CB -0.654 18.307 19.000 -0.065 0.000 0.810 119 A HN 0.734 nan 8.150 nan 0.000 0.445 120 S N 0.208 116.001 115.700 0.155 0.000 2.400 120 S HA -0.126 4.344 4.470 0.000 0.000 0.232 120 S C 1.668 176.422 174.600 0.258 0.000 1.025 120 S CA 1.522 59.862 58.200 0.234 0.000 0.993 120 S CB -0.709 62.571 63.200 0.134 0.000 0.808 120 S HN 0.453 nan 8.310 nan 0.000 0.478 121 L N 0.684 122.033 121.223 0.210 0.000 2.465 121 L HA 0.063 4.403 4.340 0.000 0.000 0.224 121 L C 2.158 179.127 176.870 0.166 0.000 1.145 121 L CA 0.843 55.793 54.840 0.184 0.000 0.834 121 L CB -0.582 41.583 42.059 0.176 0.000 0.944 121 L HN 0.499 nan 8.230 nan 0.000 0.451 122 H N -1.833 117.173 119.070 -0.106 0.000 2.547 122 H HA 0.033 4.590 4.556 0.000 0.000 0.266 122 H C 1.151 176.093 175.328 -0.643 0.000 0.988 122 H CA 0.489 56.316 56.048 -0.368 0.000 1.147 122 H CB 0.443 29.916 29.762 -0.482 0.000 1.365 122 H HN 0.351 nan 8.280 nan 0.000 0.589 123 F N -0.357 119.616 119.950 0.039 0.000 2.699 123 F HA 0.434 4.961 4.527 0.000 0.000 0.295 123 F C 0.814 176.528 175.800 -0.143 0.000 1.052 123 F CA -0.050 57.914 58.000 -0.059 0.000 1.239 123 F CB 1.085 40.033 39.000 -0.086 0.000 1.018 123 F HN -0.032 nan 8.300 nan 0.000 0.627 124 A N 0.420 123.267 122.820 0.045 0.000 2.589 124 A HA 0.636 4.956 4.320 0.000 0.000 0.296 124 A C -2.818 174.793 177.584 0.045 0.000 1.062 124 A CA -1.404 50.593 52.037 -0.065 0.000 0.686 124 A CB 0.762 19.548 19.000 -0.356 0.000 1.282 124 A HN -0.181 nan 8.150 nan 0.000 0.404 125 P HA 0.165 nan 4.420 nan 0.000 0.273 125 P C 0.769 178.150 177.300 0.135 0.000 1.250 125 P CA -0.286 62.866 63.100 0.088 0.000 0.793 125 P CB 0.512 32.258 31.700 0.076 0.000 1.011 126 M N 0.934 120.600 119.600 0.111 0.000 2.346 126 M HA -0.159 4.321 4.480 0.000 0.000 0.263 126 M C 1.363 177.739 176.300 0.127 0.000 1.064 126 M CA 1.905 57.275 55.300 0.117 0.000 1.083 126 M CB -1.208 31.446 32.600 0.090 0.000 1.399 126 M HN 0.271 nan 8.290 nan 0.000 0.435 127 E N -0.927 119.348 120.200 0.125 0.000 2.268 127 E HA -0.030 4.321 4.350 0.000 0.000 0.195 127 E C 0.165 176.835 176.600 0.118 0.000 0.995 127 E CA 0.365 56.827 56.400 0.102 0.000 0.836 127 E CB -0.406 29.344 29.700 0.083 0.000 0.763 127 E HN 0.478 nan 8.360 nan 0.000 0.491 128 F N 2.614 122.586 119.950 0.036 0.000 2.484 128 F HA 0.181 4.708 4.527 0.000 0.000 0.360 128 F C -2.026 173.793 175.800 0.031 0.000 1.101 128 F CA -2.852 55.169 58.000 0.035 0.000 1.251 128 F CB 0.628 39.655 39.000 0.045 0.000 1.132 128 F HN -0.130 nan 8.300 nan 0.000 0.570 129 P HA 0.175 nan 4.420 nan 0.000 0.286 129 P C -1.285 176.046 177.300 0.051 0.000 1.269 129 P CA -0.426 62.592 63.100 -0.136 0.000 0.787 129 P CB 1.269 32.820 31.700 -0.249 0.000 0.920 130 A N 4.031 126.910 122.820 0.098 0.000 3.026 130 A HA 0.254 4.574 4.320 0.000 0.000 0.272 130 A C 0.241 177.857 177.584 0.052 0.000 1.782 130 A CA -0.235 51.866 52.037 0.107 0.000 1.451 130 A CB -0.976 18.063 19.000 0.064 0.000 1.081 130 A HN 0.465 nan 8.150 nan 0.000 0.611 131 V N 2.022 121.971 119.914 0.057 0.000 2.483 131 V HA 0.694 4.814 4.120 0.000 0.000 0.295 131 V C 0.646 176.771 176.094 0.052 0.000 1.035 131 V CA -0.240 62.078 62.300 0.030 0.000 0.896 131 V CB 1.420 33.237 31.823 -0.009 0.000 0.986 131 V HN 0.939 nan 8.190 nan 0.000 0.447 132 A N 4.284 127.129 122.820 0.042 0.000 2.366 132 A HA 0.356 4.676 4.320 0.000 0.000 0.249 132 A C 0.091 177.718 177.584 0.071 0.000 1.084 132 A CA -0.129 51.936 52.037 0.047 0.000 0.794 132 A CB 0.092 19.109 19.000 0.028 0.000 1.034 132 A HN 1.022 nan 8.150 nan 0.000 0.491 133 D N -0.006 120.439 120.400 0.074 0.000 2.424 133 D HA 0.128 4.768 4.640 0.000 0.000 0.244 133 D C 0.689 177.055 176.300 0.109 0.000 1.134 133 D CA -0.003 54.058 54.000 0.100 0.000 0.881 133 D CB 0.171 41.023 40.800 0.086 0.000 1.191 133 D HN 0.391 nan 8.370 nan 0.000 0.445 134 F N 4.032 123.991 119.950 0.015 0.000 2.171 134 F HA -0.095 4.432 4.527 0.000 0.000 0.300 134 F C 1.956 177.761 175.800 0.009 0.000 1.090 134 F CA 1.685 59.690 58.000 0.009 0.000 1.293 134 F CB -0.238 38.766 39.000 0.006 0.000 1.013 134 F HN 0.473 nan 8.300 nan 0.000 0.486 135 A N -0.633 122.198 122.820 0.019 0.000 1.898 135 A HA -0.170 4.150 4.320 0.000 0.000 0.216 135 A C 2.318 179.825 177.584 -0.129 0.000 1.181 135 A CA 1.648 53.637 52.037 -0.081 0.000 0.620 135 A CB -1.623 17.406 19.000 0.047 0.000 0.819 135 A HN 0.556 nan 8.150 nan 0.000 0.442 136 C N -1.164 118.096 119.300 -0.065 0.000 2.446 136 C HA -0.050 4.410 4.460 0.000 0.000 0.277 136 C C 3.028 177.962 174.990 -0.093 0.000 1.275 136 C CA 1.472 60.458 59.018 -0.053 0.000 1.727 136 C CB -1.413 26.325 27.740 -0.004 0.000 2.010 136 C HN 0.635 nan 8.230 nan 0.000 0.486 137 T N 0.595 115.074 114.554 -0.126 0.000 2.746 137 T HA -0.152 4.198 4.350 0.000 0.000 0.267 137 T C 1.824 176.399 174.700 -0.208 0.000 1.039 137 T CA 2.126 64.142 62.100 -0.139 0.000 1.142 137 T CB -0.478 68.319 68.868 -0.118 0.000 0.866 137 T HN 0.579 nan 8.240 nan 0.000 0.444 138 T N 2.022 116.358 114.554 -0.364 0.000 2.708 138 T HA -0.026 4.324 4.350 0.000 0.000 0.266 138 T C 2.418 177.001 174.700 -0.196 0.000 1.037 138 T CA 1.156 63.039 62.100 -0.362 0.000 1.146 138 T CB -0.585 67.948 68.868 -0.560 0.000 0.865 138 T HN 0.427 nan 8.240 nan 0.000 0.435 139 A N 1.184 123.909 122.820 -0.158 0.000 1.908 139 A HA -0.051 4.269 4.320 0.000 0.000 0.218 139 A C 2.292 179.830 177.584 -0.077 0.000 1.181 139 A CA 1.383 53.363 52.037 -0.095 0.000 0.627 139 A CB -0.882 18.076 19.000 -0.070 0.000 0.818 139 A HN 0.485 nan 8.150 nan 0.000 0.445 140 L N -0.871 120.306 121.223 -0.077 0.000 2.093 140 L HA -0.121 4.219 4.340 0.000 0.000 0.208 140 L C 2.499 179.333 176.870 -0.060 0.000 1.085 140 L CA 0.801 55.608 54.840 -0.056 0.000 0.755 140 L CB -0.410 41.622 42.059 -0.044 0.000 0.904 140 L HN 0.241 nan 8.230 nan 0.000 0.435 141 V N -0.186 119.682 119.914 -0.077 0.000 2.358 141 V HA -0.249 3.871 4.120 0.000 0.000 0.246 141 V C 2.339 178.392 176.094 -0.069 0.000 1.047 141 V CA 1.717 63.974 62.300 -0.072 0.000 1.035 141 V CB -0.404 31.370 31.823 -0.082 0.000 0.658 141 V HN 0.456 nan 8.190 nan 0.000 0.452 142 E N 0.290 120.447 120.200 -0.072 0.000 2.106 142 E HA -0.166 4.185 4.350 0.000 0.000 0.192 142 E C 2.301 178.869 176.600 -0.054 0.000 0.984 142 E CA 1.233 57.597 56.400 -0.060 0.000 0.806 142 E CB -0.298 29.367 29.700 -0.059 0.000 0.750 142 E HN 0.602 nan 8.360 nan 0.000 0.458 143 A N 1.447 124.235 122.820 -0.053 0.000 1.930 143 A HA -0.042 4.278 4.320 0.000 0.000 0.217 143 A C 2.369 179.920 177.584 -0.055 0.000 1.175 143 A CA 1.441 53.450 52.037 -0.047 0.000 0.627 143 A CB -0.451 18.526 19.000 -0.039 0.000 0.815 143 A HN 0.278 nan 8.150 nan 0.000 0.443 144 A N -0.054 122.730 122.820 -0.061 0.000 1.930 144 A HA -0.127 4.193 4.320 0.000 0.000 0.217 144 A C 2.073 179.602 177.584 -0.091 0.000 1.175 144 A CA 1.724 53.715 52.037 -0.077 0.000 0.627 144 A CB -0.368 18.589 19.000 -0.071 0.000 0.815 144 A HN 0.544 nan 8.150 nan 0.000 0.443 145 K N -0.512 119.843 120.400 -0.075 0.000 2.057 145 K HA -0.100 4.220 4.320 0.000 0.000 0.207 145 K C 2.425 178.984 176.600 -0.068 0.000 1.049 145 K CA 1.387 57.631 56.287 -0.071 0.000 0.931 145 K CB -0.217 32.249 32.500 -0.056 0.000 0.714 145 K HN 0.423 nan 8.250 nan 0.000 0.440 146 S N 0.678 116.342 115.700 -0.060 0.000 2.368 146 S HA -0.093 4.377 4.470 0.000 0.000 0.224 146 S C 1.891 176.455 174.600 -0.059 0.000 1.029 146 S CA 0.982 59.151 58.200 -0.051 0.000 0.988 146 S CB -0.053 63.122 63.200 -0.041 0.000 0.838 146 S HN 0.124 nan 8.310 nan 0.000 0.462 147 I N 1.086 121.610 120.570 -0.076 0.000 2.500 147 I HA 0.196 4.367 4.170 0.000 0.000 0.252 147 I C 1.159 177.181 176.117 -0.158 0.000 1.142 147 I CA 1.059 62.303 61.300 -0.094 0.000 1.451 147 I CB -0.501 37.445 38.000 -0.090 0.000 1.093 147 I HN 0.473 nan 8.210 nan 0.000 0.430 148 G N 1.036 109.727 108.800 -0.182 0.000 3.313 148 G HA2 0.277 4.237 3.960 0.000 0.000 0.563 148 G HA3 0.277 4.237 3.960 0.000 0.000 0.563 148 G C -0.396 174.246 174.900 -0.430 0.000 1.037 148 G CA -0.276 44.691 45.100 -0.221 0.000 0.848 148 G HN 0.761 nan 8.290 nan 0.000 0.416 149 A N 1.836 124.468 122.820 -0.313 0.000 2.594 149 A HA 0.898 5.219 4.320 0.000 0.000 0.296 149 A C 0.019 177.523 177.584 -0.134 0.000 1.061 149 A CA 0.120 51.971 52.037 -0.310 0.000 0.689 149 A CB 1.150 19.974 19.000 -0.294 0.000 1.280 149 A HN 1.529 nan 8.150 nan 0.000 0.406 150 T N 2.774 117.295 114.554 -0.055 0.000 2.752 150 T HA 0.501 4.851 4.350 0.000 0.000 0.295 150 T C 0.025 174.641 174.700 -0.141 0.000 0.923 150 T CA 0.680 62.730 62.100 -0.083 0.000 1.112 150 T CB -0.041 68.825 68.868 -0.004 0.000 0.884 150 T HN 0.619 nan 8.240 nan 0.000 0.525 151 T N 4.702 119.091 114.554 -0.275 0.000 2.863 151 T HA 0.435 4.785 4.350 0.000 0.000 0.285 151 T C -0.641 173.788 174.700 -0.450 0.000 1.009 151 T CA -0.809 61.150 62.100 -0.235 0.000 0.989 151 T CB 1.030 69.820 68.868 -0.130 0.000 1.004 151 T HN 0.551 nan 8.240 nan 0.000 0.455 152 H N 0.578 119.648 119.070 -0.001 0.000 2.690 152 H HA 0.631 5.187 4.556 0.000 0.000 0.368 152 H C -1.137 174.186 175.328 -0.008 0.000 1.150 152 H CA -0.671 55.376 56.048 -0.002 0.000 1.174 152 H CB 2.099 31.864 29.762 0.005 0.000 1.684 152 H HN 0.269 nan 8.280 nan 0.000 0.538 153 V N 1.725 121.698 119.914 0.098 0.000 2.483 153 V HA 0.678 4.798 4.120 0.000 0.000 0.297 153 V C 0.389 176.508 176.094 0.042 0.000 1.027 153 V CA -0.184 62.143 62.300 0.046 0.000 0.855 153 V CB 1.363 33.195 31.823 0.015 0.000 0.995 153 V HN 1.122 nan 8.190 nan 0.000 0.424 154 G N 3.321 112.136 108.800 0.025 0.000 2.399 154 G HA2 0.384 4.344 3.960 0.000 0.000 0.256 154 G HA3 0.384 4.344 3.960 0.000 0.000 0.256 154 G C -1.470 173.426 174.900 -0.007 0.000 1.236 154 G CA -0.380 44.727 45.100 0.012 0.000 0.914 154 G HN 0.494 nan 8.290 nan 0.000 0.482 155 V N 0.929 120.830 119.914 -0.022 0.000 2.509 155 V HA 0.640 4.760 4.120 0.000 0.000 0.284 155 V C 0.298 176.344 176.094 -0.081 0.000 1.047 155 V CA -0.025 62.247 62.300 -0.047 0.000 0.952 155 V CB 1.339 33.134 31.823 -0.047 0.000 0.988 155 V HN 0.776 nan 8.190 nan 0.000 0.469 156 T N 3.558 118.052 114.554 -0.100 0.000 2.856 156 T HA 0.666 5.016 4.350 0.000 0.000 0.283 156 T C -0.130 174.451 174.700 -0.198 0.000 1.008 156 T CA -0.311 61.711 62.100 -0.130 0.000 0.997 156 T CB 1.676 70.498 68.868 -0.076 0.000 0.992 156 T HN 0.892 nan 8.240 nan 0.000 0.454 157 A N 2.045 124.696 122.820 -0.281 0.000 2.260 157 A HA 0.641 4.961 4.320 0.000 0.000 0.308 157 A C 0.271 177.794 177.584 -0.103 0.000 1.254 157 A CA -0.488 51.341 52.037 -0.347 0.000 0.874 157 A CB 0.473 19.085 19.000 -0.647 0.000 1.153 157 A HN 0.627 nan 8.150 nan 0.000 0.527 158 S N 2.044 117.693 115.700 -0.085 0.000 2.498 158 S HA 0.539 5.009 4.470 0.000 0.000 0.324 158 S C -0.159 174.442 174.600 0.003 0.000 1.071 158 S CA -0.334 57.855 58.200 -0.018 0.000 1.113 158 S CB 0.466 63.650 63.200 -0.026 0.000 0.976 158 S HN 0.928 nan 8.310 nan 0.000 0.462 159 S N 3.174 118.875 115.700 0.001 0.000 2.501 159 S HA 0.369 4.839 4.470 0.000 0.000 0.301 159 S C 0.339 174.914 174.600 -0.041 0.000 1.096 159 S CA -0.624 57.554 58.200 -0.037 0.000 1.063 159 S CB 1.200 64.307 63.200 -0.155 0.000 1.042 159 S HN 0.730 nan 8.310 nan 0.000 0.494 160 D N 1.955 122.339 120.400 -0.026 0.000 2.363 160 D HA 0.113 4.753 4.640 0.000 0.000 0.226 160 D C 0.665 176.946 176.300 -0.032 0.000 1.020 160 D CA 0.743 54.736 54.000 -0.012 0.000 0.892 160 D CB 0.217 41.029 40.800 0.020 0.000 0.900 160 D HN 0.704 nan 8.370 nan 0.000 0.531 161 T N -4.058 110.441 114.554 -0.091 0.000 2.906 161 T HA 0.290 4.640 4.350 0.000 0.000 0.295 161 T C 0.493 175.118 174.700 -0.124 0.000 1.061 161 T CA -0.871 61.185 62.100 -0.074 0.000 1.000 161 T CB 1.183 70.000 68.868 -0.084 0.000 1.103 161 T HN -0.123 nan 8.240 nan 0.000 0.486 162 F N 0.004 119.805 119.950 -0.250 0.000 2.416 162 F HA 0.203 4.730 4.527 0.000 0.000 0.296 162 F C 0.971 176.424 175.800 -0.578 0.000 1.099 162 F CA 0.726 58.459 58.000 -0.445 0.000 1.427 162 F CB 0.007 38.665 39.000 -0.570 0.000 1.079 162 F HN 0.693 nan 8.300 nan 0.000 0.536 163 Y N 0.481 120.727 120.300 -0.090 0.000 2.503 163 Y HA 0.147 4.697 4.550 0.000 0.000 0.236 163 Y C -0.531 175.182 175.900 -0.311 0.000 1.047 163 Y CA 0.266 58.270 58.100 -0.161 0.000 1.267 163 Y CB -1.716 36.736 38.460 -0.014 0.000 1.093 163 Y HN -0.251 nan 8.280 nan 0.000 0.490 164 P HA -0.085 nan 4.420 nan 0.000 0.219 164 P C 1.392 178.377 177.300 -0.525 0.000 1.150 164 P CA 2.095 65.047 63.100 -0.246 0.000 0.814 164 P CB -0.171 31.455 31.700 -0.124 0.000 0.787 165 G N 0.091 108.462 108.800 -0.715 0.000 2.509 165 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 165 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 165 G C 1.296 175.699 174.900 -0.828 0.000 1.124 165 G CA 0.246 44.624 45.100 -1.204 0.000 0.776 165 G HN 0.377 nan 8.290 nan 0.000 0.547 166 Q N -0.364 118.949 119.800 -0.811 0.000 2.189 166 Q HA 0.218 4.558 4.340 0.000 0.000 0.221 166 Q C -0.102 175.538 176.000 -0.599 0.000 0.848 166 Q CA -0.314 54.749 55.803 -1.232 0.000 1.007 166 Q CB 0.451 28.355 28.738 -1.391 0.000 1.116 166 Q HN 0.560 nan 8.270 nan 0.000 0.481 167 E N 1.855 121.835 120.200 -0.367 0.000 2.183 167 E HA -0.246 4.104 4.350 0.000 0.000 0.196 167 E C -0.878 175.508 176.600 -0.356 0.000 1.364 167 E CA 0.190 56.427 56.400 -0.271 0.000 0.700 167 E CB -0.286 29.422 29.700 0.014 0.000 1.106 167 E HN 0.342 nan 8.360 nan 0.000 0.347 168 R N 0.109 120.380 120.500 -0.382 0.000 2.349 168 R HA 0.233 4.573 4.340 0.000 0.000 0.299 168 R C 0.224 176.336 176.300 -0.313 0.000 1.027 168 R CA -0.189 55.783 56.100 -0.214 0.000 0.958 168 R CB 0.562 30.822 30.300 -0.068 0.000 1.047 168 R HN 0.240 nan 8.270 nan 0.000 0.468 169 Y N -0.580 119.757 120.300 0.061 0.000 2.445 169 Y HA 0.106 4.656 4.550 0.000 0.000 0.247 169 Y C 0.181 176.110 175.900 0.049 0.000 1.129 169 Y CA -0.305 57.824 58.100 0.047 0.000 1.251 169 Y CB 0.758 39.235 38.460 0.030 0.000 1.176 169 Y HN 0.474 nan 8.280 nan 0.000 0.522 170 D N 1.761 122.276 120.400 0.190 0.000 2.767 170 D HA 0.052 4.692 4.640 0.000 0.000 0.231 170 D C 0.395 176.747 176.300 0.085 0.000 1.105 170 D CA 0.446 54.532 54.000 0.144 0.000 1.024 170 D CB -0.288 40.611 40.800 0.166 0.000 1.123 170 D HN 0.255 nan 8.370 nan 0.000 0.470 171 T N -3.881 110.694 114.554 0.034 0.000 2.887 171 T HA 0.201 4.551 4.350 0.000 0.000 0.292 171 T C 0.988 175.687 174.700 -0.002 0.000 1.087 171 T CA -0.896 61.165 62.100 -0.065 0.000 1.009 171 T CB 1.029 69.834 68.868 -0.105 0.000 1.203 171 T HN 0.092 nan 8.240 nan 0.000 0.518 172 Y N 1.677 121.900 120.300 -0.129 0.000 2.151 172 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 172 Y C 2.700 178.577 175.900 -0.039 0.000 1.166 172 Y CA 2.698 60.751 58.100 -0.078 0.000 1.163 172 Y CB -0.195 38.210 38.460 -0.092 0.000 0.974 172 Y HN 0.784 nan 8.280 nan 0.000 0.511 173 S N -1.168 114.464 115.700 -0.113 0.000 2.458 173 S HA 0.154 4.624 4.470 0.000 0.000 0.223 173 S C 1.796 176.352 174.600 -0.074 0.000 1.019 173 S CA 0.547 58.652 58.200 -0.158 0.000 0.937 173 S CB -0.356 62.828 63.200 -0.028 0.000 0.788 173 S HN 0.952 nan 8.310 nan 0.000 0.511 174 G N 2.337 111.135 108.800 -0.004 0.000 2.179 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 174 G C 0.010 175.027 174.900 0.195 0.000 1.010 174 G CA 0.535 45.690 45.100 0.092 0.000 0.736 174 G HN 1.021 nan 8.290 nan 0.000 0.513 175 R N -2.000 118.578 120.500 0.130 0.000 2.836 175 R HA 0.847 5.187 4.340 0.000 0.000 0.269 175 R C -1.376 174.967 176.300 0.072 0.000 1.010 175 R CA -1.017 55.184 56.100 0.169 0.000 0.930 175 R CB 1.948 32.309 30.300 0.101 0.000 1.218 175 R HN 0.330 nan 8.270 nan 0.000 0.473 176 V N 1.362 121.338 119.914 0.104 0.000 2.760 176 V HA 0.264 4.384 4.120 0.000 0.000 0.309 176 V C -0.065 176.099 176.094 0.116 0.000 1.077 176 V CA -1.052 61.277 62.300 0.048 0.000 0.910 176 V CB 1.962 33.754 31.823 -0.052 0.000 1.008 176 V HN 0.649 nan 8.190 nan 0.000 0.424 177 V N 5.257 125.253 119.914 0.136 0.000 3.032 177 V HA 0.074 4.194 4.120 0.000 0.000 0.307 177 V C 1.858 178.023 176.094 0.118 0.000 1.097 177 V CA 0.801 63.179 62.300 0.130 0.000 1.191 177 V CB 0.952 32.867 31.823 0.154 0.000 0.964 177 V HN 0.967 nan 8.190 nan 0.000 0.494 178 R N 3.593 124.131 120.500 0.064 0.000 2.134 178 R HA -0.241 4.099 4.340 0.000 0.000 0.248 178 R C 2.284 178.573 176.300 -0.019 0.000 1.143 178 R CA 2.613 58.729 56.100 0.027 0.000 0.957 178 R CB -0.401 29.903 30.300 0.007 0.000 0.867 178 R HN 0.844 nan 8.270 nan 0.000 0.441 179 R N -0.623 119.830 120.500 -0.079 0.000 2.139 179 R HA -0.170 4.170 4.340 0.000 0.000 0.243 179 R C 1.350 177.409 176.300 -0.400 0.000 1.145 179 R CA 2.006 57.941 56.100 -0.275 0.000 0.976 179 R CB -0.217 29.843 30.300 -0.400 0.000 0.866 179 R HN 0.334 nan 8.270 nan 0.000 0.449 180 F N 0.473 120.447 119.950 0.040 0.000 2.721 180 F HA 0.274 4.801 4.527 0.000 0.000 0.301 180 F C 0.334 176.153 175.800 0.030 0.000 1.096 180 F CA -0.420 57.607 58.000 0.045 0.000 1.308 180 F CB 0.467 39.495 39.000 0.047 0.000 1.086 180 F HN -0.286 nan 8.300 nan 0.000 0.587 181 K N 0.986 121.480 120.400 0.158 0.000 2.436 181 K HA 0.205 4.525 4.320 0.000 0.000 0.282 181 K C 1.162 177.812 176.600 0.084 0.000 1.044 181 K CA 0.843 57.217 56.287 0.145 0.000 1.028 181 K CB 0.173 32.737 32.500 0.106 0.000 0.919 181 K HN 0.377 nan 8.250 nan 0.000 0.474 182 G N 1.986 110.854 108.800 0.113 0.000 2.168 182 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 182 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 182 G C 0.965 175.846 174.900 -0.032 0.000 0.977 182 G CA 0.818 45.943 45.100 0.042 0.000 0.659 182 G HN 0.684 nan 8.290 nan 0.000 0.533 183 S N -0.755 114.943 115.700 -0.003 0.000 2.406 183 S HA 0.031 4.501 4.470 0.000 0.000 0.228 183 S C 2.261 176.730 174.600 -0.218 0.000 1.020 183 S CA 1.628 59.716 58.200 -0.187 0.000 0.965 183 S CB -0.255 62.999 63.200 0.090 0.000 0.798 183 S HN 0.719 nan 8.310 nan 0.000 0.488 184 M N 1.213 120.891 119.600 0.131 0.000 2.117 184 M HA -0.091 4.390 4.480 0.000 0.000 0.262 184 M C 1.941 178.294 176.300 0.088 0.000 1.065 184 M CA 1.709 57.164 55.300 0.257 0.000 1.114 184 M CB -0.178 32.612 32.600 0.316 0.000 1.361 184 M HN 0.146 nan 8.290 nan 0.000 0.408 185 E N 0.499 120.714 120.200 0.025 0.000 2.150 185 E HA -0.174 4.176 4.350 0.000 0.000 0.193 185 E C 1.825 178.390 176.600 -0.060 0.000 0.985 185 E CA 1.248 57.648 56.400 -0.001 0.000 0.814 185 E CB -0.316 29.384 29.700 -0.001 0.000 0.752 185 E HN 0.678 nan 8.360 nan 0.000 0.466 186 E N -0.307 119.782 120.200 -0.185 0.000 2.051 186 E HA -0.170 4.180 4.350 0.000 0.000 0.192 186 E C 2.050 178.544 176.600 -0.177 0.000 0.991 186 E CA 1.075 57.305 56.400 -0.282 0.000 0.799 186 E CB -0.247 29.130 29.700 -0.540 0.000 0.748 186 E HN 0.382 nan 8.360 nan 0.000 0.449 187 W N 1.315 122.621 121.300 0.010 0.000 2.363 187 W HA -0.167 4.493 4.660 0.000 0.000 0.296 187 W C 2.572 179.059 176.519 -0.053 0.000 1.212 187 W CA 0.427 57.752 57.345 -0.034 0.000 1.260 187 W CB -0.161 29.244 29.460 -0.091 0.000 1.131 187 W HN 0.170 nan 8.180 nan 0.000 0.530 188 Q N 0.951 120.838 119.800 0.145 0.000 2.084 188 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 188 Q C 2.354 178.387 176.000 0.055 0.000 0.978 188 Q CA 1.970 57.815 55.803 0.071 0.000 0.844 188 Q CB -0.396 28.370 28.738 0.047 0.000 0.898 188 Q HN 0.241 nan 8.270 nan 0.000 0.426 189 A N 0.300 123.145 122.820 0.042 0.000 2.070 189 A HA -0.102 4.218 4.320 0.000 0.000 0.220 189 A C 1.772 179.383 177.584 0.044 0.000 1.159 189 A CA 1.194 53.248 52.037 0.028 0.000 0.656 189 A CB -0.311 18.691 19.000 0.004 0.000 0.800 189 A HN 0.473 nan 8.150 nan 0.000 0.453 190 M N -1.370 118.278 119.600 0.081 0.000 2.495 190 M HA 0.206 4.686 4.480 0.000 0.000 0.237 190 M C 1.253 177.601 176.300 0.079 0.000 1.131 190 M CA 0.702 56.061 55.300 0.098 0.000 1.032 190 M CB 0.357 33.063 32.600 0.177 0.000 1.513 190 M HN 0.573 nan 8.290 nan 0.000 0.488 191 G N 0.819 109.655 108.800 0.060 0.000 2.143 191 G HA2 -0.200 3.760 3.960 0.000 0.000 0.249 191 G HA3 -0.200 3.760 3.960 0.000 0.000 0.249 191 G C 0.060 174.968 174.900 0.014 0.000 0.981 191 G CA -0.243 44.875 45.100 0.031 0.000 0.665 191 G HN 0.311 nan 8.290 nan 0.000 0.528 192 V N 1.541 121.470 119.914 0.025 0.000 2.655 192 V HA 0.235 4.355 4.120 0.000 0.000 0.300 192 V C 1.825 177.874 176.094 -0.075 0.000 1.044 192 V CA 1.005 63.281 62.300 -0.040 0.000 1.095 192 V CB 1.320 33.105 31.823 -0.064 0.000 0.952 192 V HN 0.386 nan 8.190 nan 0.000 0.485 193 M N 3.061 122.603 119.600 -0.096 0.000 2.357 193 M HA 0.121 4.601 4.480 0.000 0.000 0.266 193 M C 0.576 176.800 176.300 -0.126 0.000 1.095 193 M CA 0.914 56.156 55.300 -0.097 0.000 1.156 193 M CB 0.064 32.623 32.600 -0.069 0.000 1.365 193 M HN 0.963 nan 8.290 nan 0.000 0.447 194 N N -1.748 116.848 118.700 -0.173 0.000 3.185 194 N HA 0.138 4.878 4.740 0.000 0.000 0.238 194 N C -2.026 173.344 175.510 -0.233 0.000 1.451 194 N CA -0.643 52.309 53.050 -0.162 0.000 0.888 194 N CB 1.128 39.574 38.487 -0.068 0.000 1.413 194 N HN -0.124 nan 8.380 nan 0.000 0.511 195 Y N -0.100 120.154 120.300 -0.077 0.000 2.360 195 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 195 Y C 0.386 176.231 175.900 -0.092 0.000 1.039 195 Y CA -0.077 57.959 58.100 -0.107 0.000 1.109 195 Y CB 1.548 39.926 38.460 -0.137 0.000 1.201 195 Y HN 0.809 nan 8.280 nan 0.000 0.458 196 E N -0.060 120.200 120.200 0.100 0.000 2.368 196 E HA 0.510 4.860 4.350 0.000 0.000 0.257 196 E C -0.965 175.650 176.600 0.025 0.000 1.022 196 E CA -0.714 55.715 56.400 0.047 0.000 0.886 196 E CB 1.138 30.858 29.700 0.032 0.000 1.740 196 E HN 0.432 nan 8.360 nan 0.000 0.456 197 M N -0.676 118.935 119.600 0.018 0.000 2.289 197 M HA 0.323 4.803 4.480 0.000 0.000 0.335 197 M C -0.052 176.250 176.300 0.004 0.000 0.961 197 M CA 0.222 55.526 55.300 0.007 0.000 1.018 197 M CB 0.721 33.331 32.600 0.016 0.000 1.678 197 M HN 0.481 nan 8.290 nan 0.000 0.589 198 E N -0.494 119.708 120.200 0.003 0.000 2.508 198 E HA 0.073 4.424 4.350 0.000 0.000 0.217 198 E C 1.826 178.418 176.600 -0.014 0.000 0.896 198 E CA 0.574 56.972 56.400 -0.003 0.000 1.118 198 E CB 0.383 30.084 29.700 0.002 0.000 1.133 198 E HN 0.309 nan 8.360 nan 0.000 0.526 199 S N 0.688 116.382 115.700 -0.011 0.000 2.383 199 S HA -0.045 4.425 4.470 0.000 0.000 0.227 199 S C 2.219 176.807 174.600 -0.020 0.000 1.026 199 S CA 0.864 59.055 58.200 -0.016 0.000 0.981 199 S CB -0.228 62.965 63.200 -0.012 0.000 0.818 199 S HN 0.212 nan 8.310 nan 0.000 0.472 200 A N 1.848 124.660 122.820 -0.014 0.000 1.883 200 A HA -0.054 4.266 4.320 0.000 0.000 0.217 200 A C 2.443 180.025 177.584 -0.004 0.000 1.186 200 A CA 2.220 54.256 52.037 -0.001 0.000 0.624 200 A CB -1.723 17.281 19.000 0.008 0.000 0.822 200 A HN 0.574 nan 8.150 nan 0.000 0.444 201 T N -0.048 114.495 114.554 -0.017 0.000 2.737 201 T HA -0.117 4.233 4.350 0.000 0.000 0.265 201 T C 1.874 176.487 174.700 -0.144 0.000 1.038 201 T CA 1.494 63.567 62.100 -0.046 0.000 1.144 201 T CB -0.404 68.448 68.868 -0.027 0.000 0.866 201 T HN 0.350 nan 8.240 nan 0.000 0.434 202 L N 1.096 122.245 121.223 -0.124 0.000 1.994 202 L HA 0.001 4.341 4.340 0.000 0.000 0.208 202 L C 2.191 178.966 176.870 -0.157 0.000 1.071 202 L CA 1.697 56.432 54.840 -0.174 0.000 0.745 202 L CB -0.720 41.275 42.059 -0.107 0.000 0.892 202 L HN 0.240 nan 8.230 nan 0.000 0.431 203 L N -1.218 119.960 121.223 -0.074 0.000 2.046 203 L HA -0.191 4.149 4.340 0.000 0.000 0.208 203 L C 2.374 179.238 176.870 -0.009 0.000 1.077 203 L CA 1.742 56.568 54.840 -0.024 0.000 0.747 203 L CB -1.242 40.825 42.059 0.013 0.000 0.896 203 L HN 0.311 nan 8.230 nan 0.000 0.432 204 T N 0.626 115.170 114.554 -0.016 0.000 2.737 204 T HA -0.206 4.144 4.350 0.000 0.000 0.265 204 T C 1.868 176.473 174.700 -0.158 0.000 1.038 204 T CA 1.902 64.012 62.100 0.016 0.000 1.144 204 T CB -0.240 68.666 68.868 0.063 0.000 0.866 204 T HN 0.446 nan 8.240 nan 0.000 0.434 205 M N 0.232 119.602 119.600 -0.383 0.000 2.229 205 M HA -0.007 4.473 4.480 0.000 0.000 0.264 205 M C 2.238 178.289 176.300 -0.414 0.000 1.063 205 M CA 1.462 56.316 55.300 -0.744 0.000 1.114 205 M CB -1.086 30.644 32.600 -1.450 0.000 1.387 205 M HN 0.183 nan 8.290 nan 0.000 0.420 206 C N 1.443 120.579 119.300 -0.274 0.000 2.489 206 C HA 0.157 4.617 4.460 0.000 0.000 0.279 206 C C 3.297 178.268 174.990 -0.030 0.000 1.266 206 C CA 1.016 59.949 59.018 -0.142 0.000 1.707 206 C CB -1.176 26.508 27.740 -0.092 0.000 2.059 206 C HN 0.760 nan 8.230 nan 0.000 0.481 207 A N 1.031 123.870 122.820 0.031 0.000 2.019 207 A HA -0.142 4.178 4.320 0.000 0.000 0.219 207 A C 2.158 179.841 177.584 0.164 0.000 1.164 207 A CA 2.192 54.322 52.037 0.155 0.000 0.644 207 A CB -0.611 18.561 19.000 0.287 0.000 0.805 207 A HN 0.723 nan 8.150 nan 0.000 0.449 208 S N -1.986 113.690 115.700 -0.039 0.000 2.556 208 S HA 0.159 4.629 4.470 0.000 0.000 0.216 208 S C 0.985 175.538 174.600 -0.077 0.000 0.970 208 S CA 0.293 58.372 58.200 -0.203 0.000 0.912 208 S CB 0.069 62.926 63.200 -0.572 0.000 0.790 208 S HN 0.632 nan 8.310 nan 0.000 0.504 209 Q N 0.271 120.051 119.800 -0.034 0.000 2.086 209 Q HA 0.338 4.678 4.340 0.000 0.000 0.220 209 Q C 0.607 176.623 176.000 0.026 0.000 0.792 209 Q CA 0.053 55.854 55.803 -0.004 0.000 1.062 209 Q CB 1.088 29.812 28.738 -0.023 0.000 1.198 209 Q HN 0.640 nan 8.270 nan 0.000 0.466 210 G N 1.574 110.400 108.800 0.042 0.000 2.198 210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 210 G C -0.166 174.775 174.900 0.070 0.000 1.025 210 G CA 0.256 45.390 45.100 0.057 0.000 0.769 210 G HN 0.248 nan 8.290 nan 0.000 0.507 211 L N -0.877 120.391 121.223 0.076 0.000 2.330 211 L HA 0.691 5.031 4.340 0.000 0.000 0.271 211 L C 0.871 177.819 176.870 0.130 0.000 1.013 211 L CA -1.217 53.700 54.840 0.129 0.000 0.816 211 L CB 1.511 43.672 42.059 0.170 0.000 1.287 211 L HN 0.061 nan 8.230 nan 0.000 0.435 212 R N 1.414 122.009 120.500 0.159 0.000 2.312 212 R HA 0.791 5.131 4.340 0.000 0.000 0.311 212 R C -0.822 175.582 176.300 0.173 0.000 1.004 212 R CA -0.535 55.643 56.100 0.130 0.000 0.902 212 R CB 1.742 32.095 30.300 0.088 0.000 1.073 212 R HN 0.708 nan 8.270 nan 0.000 0.457 213 A N 1.373 124.266 122.820 0.122 0.000 2.475 213 A HA 0.843 5.163 4.320 0.000 0.000 0.301 213 A C -0.786 176.840 177.584 0.070 0.000 1.059 213 A CA -0.652 51.457 52.037 0.120 0.000 0.710 213 A CB 2.249 21.295 19.000 0.076 0.000 1.288 213 A HN 0.766 nan 8.150 nan 0.000 0.408 214 G N -0.528 108.310 108.800 0.063 0.000 2.694 214 G HA2 0.714 4.675 3.960 0.000 0.000 0.290 214 G HA3 0.714 4.675 3.960 0.000 0.000 0.290 214 G C -1.256 173.662 174.900 0.030 0.000 1.386 214 G CA -0.429 44.689 45.100 0.031 0.000 0.872 214 G HN 1.422 nan 8.290 nan 0.000 0.475 215 M N 1.182 120.792 119.600 0.015 0.000 2.277 215 M HA 0.702 5.182 4.480 0.000 0.000 0.282 215 M C -1.964 174.342 176.300 0.010 0.000 1.074 215 M CA -0.720 54.589 55.300 0.015 0.000 0.954 215 M CB 2.045 34.651 32.600 0.010 0.000 1.672 215 M HN 0.837 nan 8.290 nan 0.000 0.471 216 V N 4.135 124.057 119.914 0.014 0.000 2.789 216 V HA 1.050 5.170 4.120 0.000 0.000 0.311 216 V C -1.627 174.480 176.094 0.020 0.000 1.073 216 V CA 0.178 62.487 62.300 0.015 0.000 0.921 216 V CB 1.930 33.759 31.823 0.011 0.000 1.009 216 V HN 1.252 nan 8.190 nan 0.000 0.426 217 A N 3.827 126.663 122.820 0.026 0.000 2.515 217 A HA 0.910 5.230 4.320 0.000 0.000 0.298 217 A C -0.196 177.410 177.584 0.038 0.000 1.059 217 A CA -0.170 51.885 52.037 0.029 0.000 0.698 217 A CB 1.866 20.881 19.000 0.025 0.000 1.289 217 A HN 1.613 nan 8.150 nan 0.000 0.404 218 G N 0.161 108.982 108.800 0.036 0.000 2.338 218 G HA2 0.516 4.476 3.960 0.000 0.000 0.298 218 G HA3 0.516 4.476 3.960 0.000 0.000 0.298 218 G C -0.422 174.500 174.900 0.037 0.000 1.140 218 G CA -0.333 44.792 45.100 0.042 0.000 0.860 218 G HN 0.899 nan 8.290 nan 0.000 0.470 219 V N 4.054 123.994 119.914 0.043 0.000 2.439 219 V HA 0.068 4.188 4.120 0.000 0.000 0.271 219 V C 1.436 177.547 176.094 0.028 0.000 1.040 219 V CA 0.108 62.429 62.300 0.035 0.000 1.002 219 V CB 0.556 32.401 31.823 0.037 0.000 1.000 219 V HN 0.769 nan 8.190 nan 0.000 0.477 220 I N 3.237 123.823 120.570 0.028 0.000 3.968 220 I HA 0.488 4.658 4.170 0.000 0.000 0.328 220 I C 0.304 176.437 176.117 0.028 0.000 1.290 220 I CA 0.380 61.696 61.300 0.026 0.000 1.163 220 I CB 0.936 38.955 38.000 0.031 0.000 1.024 220 I HN 0.433 nan 8.210 nan 0.000 0.413 221 V N 1.256 121.186 119.914 0.026 0.000 3.147 221 V HA 0.432 4.552 4.120 0.000 0.000 0.299 221 V C -1.774 174.330 176.094 0.017 0.000 1.302 221 V CA -0.661 61.653 62.300 0.023 0.000 1.015 221 V CB 2.382 34.223 31.823 0.029 0.000 1.086 221 V HN 0.345 nan 8.190 nan 0.000 0.437 222 N N 4.274 122.981 118.700 0.013 0.000 2.444 222 N HA 0.386 5.126 4.740 0.000 0.000 0.262 222 N C 0.606 176.126 175.510 0.017 0.000 0.974 222 N CA -0.545 52.510 53.050 0.008 0.000 0.933 222 N CB 1.618 40.101 38.487 -0.005 0.000 1.137 222 N HN 0.599 nan 8.380 nan 0.000 0.498 223 R N 1.051 121.569 120.500 0.029 0.000 2.280 223 R HA -0.036 4.304 4.340 0.000 0.000 0.207 223 R C 1.421 177.750 176.300 0.048 0.000 1.043 223 R CA 0.899 57.029 56.100 0.049 0.000 1.006 223 R CB -0.713 29.643 30.300 0.093 0.000 0.885 223 R HN 0.693 nan 8.270 nan 0.000 0.467 224 T N -2.234 112.338 114.554 0.030 0.000 3.085 224 T HA 0.020 4.370 4.350 0.000 0.000 0.263 224 T C 1.527 176.237 174.700 0.016 0.000 1.127 224 T CA 0.579 62.693 62.100 0.024 0.000 1.103 224 T CB 0.260 69.132 68.868 0.008 0.000 0.921 224 T HN 0.048 nan 8.240 nan 0.000 0.510 225 Q N 0.029 119.837 119.800 0.014 0.000 2.431 225 Q HA 0.309 4.649 4.340 0.000 0.000 0.244 225 Q C 0.608 176.620 176.000 0.020 0.000 0.880 225 Q CA 0.310 56.119 55.803 0.010 0.000 0.954 225 Q CB 0.961 29.700 28.738 0.001 0.000 1.105 225 Q HN 0.741 nan 8.270 nan 0.000 0.558 226 Q N -0.435 119.381 119.800 0.027 0.000 2.426 226 Q HA 0.190 4.530 4.340 0.000 0.000 0.278 226 Q C -0.454 175.569 176.000 0.038 0.000 1.007 226 Q CA -0.064 55.758 55.803 0.033 0.000 0.850 226 Q CB 2.087 30.841 28.738 0.028 0.000 1.427 226 Q HN 0.004 nan 8.270 nan 0.000 0.391 227 E N 2.802 123.031 120.200 0.048 0.000 2.099 227 E HA 0.227 4.578 4.350 0.000 0.000 0.191 227 E C 0.016 176.641 176.600 0.042 0.000 0.962 227 E CA 0.043 56.468 56.400 0.043 0.000 0.826 227 E CB 0.504 30.247 29.700 0.071 0.000 0.788 227 E HN 0.633 nan 8.360 nan 0.000 0.461 228 I N 2.194 122.810 120.570 0.076 0.000 2.336 228 I HA 0.260 4.430 4.170 0.000 0.000 0.292 228 I C -2.467 173.697 176.117 0.079 0.000 0.991 228 I CA -2.890 58.473 61.300 0.105 0.000 1.227 228 I CB 1.366 39.445 38.000 0.133 0.000 1.366 228 I HN -0.120 nan 8.210 nan 0.000 0.466 229 P HA -0.015 nan 4.420 nan 0.000 0.269 229 P C -0.827 176.501 177.300 0.047 0.000 1.211 229 P CA -0.101 63.035 63.100 0.059 0.000 0.781 229 P CB 0.210 31.949 31.700 0.066 0.000 0.877 239 S N 0.114 115.775 115.700 -0.065 0.000 2.383 239 S HA -0.105 4.365 4.470 0.000 0.000 0.227 239 S C 1.502 176.130 174.600 0.046 0.000 1.026 239 S CA 1.372 59.553 58.200 -0.031 0.000 0.981 239 S CB -0.303 62.866 63.200 -0.052 0.000 0.818 239 S HN 0.422 nan 8.310 nan 0.000 0.472 240 H N 0.782 119.847 119.070 -0.008 0.000 2.289 240 H HA -0.157 4.399 4.556 0.000 0.000 0.294 240 H C 2.438 177.761 175.328 -0.009 0.000 1.095 240 H CA 1.149 57.192 56.048 -0.008 0.000 1.256 240 H CB -0.168 29.591 29.762 -0.005 0.000 1.359 240 H HN 0.454 nan 8.280 nan 0.000 0.487 241 A N 0.437 123.336 122.820 0.130 0.000 1.940 241 A HA -0.141 4.179 4.320 0.000 0.000 0.219 241 A C 2.616 180.223 177.584 0.039 0.000 1.176 241 A CA 1.628 53.706 52.037 0.067 0.000 0.631 241 A CB -0.682 18.348 19.000 0.050 0.000 0.814 241 A HN 0.232 nan 8.150 nan 0.000 0.446 242 V N -0.175 119.758 119.914 0.032 0.000 2.453 242 V HA -0.203 3.917 4.120 0.000 0.000 0.247 242 V C 2.375 178.476 176.094 0.012 0.000 1.048 242 V CA 2.162 64.469 62.300 0.012 0.000 1.049 242 V CB -0.542 31.278 31.823 -0.004 0.000 0.672 242 V HN 0.540 nan 8.190 nan 0.000 0.457 243 K N -0.181 120.236 120.400 0.027 0.000 2.148 243 K HA -0.060 4.260 4.320 0.000 0.000 0.204 243 K C 1.998 178.603 176.600 0.008 0.000 1.050 243 K CA 1.344 57.644 56.287 0.021 0.000 0.942 243 K CB -0.214 32.311 32.500 0.042 0.000 0.724 243 K HN 0.393 nan 8.250 nan 0.000 0.446 244 I N 0.203 120.780 120.570 0.011 0.000 2.252 244 I HA -0.239 3.931 4.170 0.000 0.000 0.245 244 I C 2.284 178.396 176.117 -0.007 0.000 1.102 244 I CA 0.821 62.118 61.300 -0.005 0.000 1.385 244 I CB -0.130 37.866 38.000 -0.006 0.000 1.064 244 I HN -0.018 nan 8.210 nan 0.000 0.414 245 V N 0.274 120.188 119.914 -0.000 0.000 2.548 245 V HA -0.167 3.953 4.120 0.000 0.000 0.249 245 V C 2.308 178.398 176.094 -0.006 0.000 1.055 245 V CA 1.432 63.730 62.300 -0.002 0.000 1.065 245 V CB 0.242 32.068 31.823 0.005 0.000 0.681 245 V HN 0.198 nan 8.190 nan 0.000 0.462 246 V N 0.217 120.127 119.914 -0.006 0.000 2.307 246 V HA -0.195 3.925 4.120 0.000 0.000 0.245 246 V C 2.515 178.602 176.094 -0.012 0.000 1.045 246 V CA 2.239 64.534 62.300 -0.009 0.000 1.024 246 V CB -0.677 31.140 31.823 -0.009 0.000 0.651 246 V HN 0.688 nan 8.190 nan 0.000 0.449 247 E N 1.021 121.213 120.200 -0.013 0.000 2.110 247 E HA -0.176 4.174 4.350 0.000 0.000 0.193 247 E C 2.050 178.638 176.600 -0.021 0.000 0.988 247 E CA 1.687 58.077 56.400 -0.017 0.000 0.804 247 E CB -0.441 29.247 29.700 -0.020 0.000 0.745 247 E HN 0.507 nan 8.360 nan 0.000 0.458 248 A N 0.932 123.738 122.820 -0.022 0.000 1.898 248 A HA -0.005 4.315 4.320 0.000 0.000 0.216 248 A C 2.498 180.068 177.584 -0.024 0.000 1.181 248 A CA 2.011 54.032 52.037 -0.027 0.000 0.620 248 A CB -1.150 17.834 19.000 -0.027 0.000 0.819 248 A HN 0.409 nan 8.150 nan 0.000 0.442 249 A N -0.155 122.653 122.820 -0.020 0.000 1.917 249 A HA -0.258 4.062 4.320 0.000 0.000 0.219 249 A C 2.222 179.794 177.584 -0.021 0.000 1.182 249 A CA 1.860 53.885 52.037 -0.021 0.000 0.633 249 A CB -0.583 18.406 19.000 -0.018 0.000 0.819 249 A HN 0.555 nan 8.150 nan 0.000 0.448 250 R N -0.875 119.614 120.500 -0.018 0.000 2.119 250 R HA -0.170 4.171 4.340 0.000 0.000 0.246 250 R C 2.272 178.561 176.300 -0.018 0.000 1.146 250 R CA 1.962 58.053 56.100 -0.016 0.000 0.962 250 R CB -0.256 30.035 30.300 -0.015 0.000 0.863 250 R HN 0.547 nan 8.270 nan 0.000 0.442 251 R N -0.104 120.383 120.500 -0.021 0.000 2.275 251 R HA 0.041 4.381 4.340 0.000 0.000 0.199 251 R C 1.556 177.844 176.300 -0.021 0.000 0.989 251 R CA 0.528 56.615 56.100 -0.022 0.000 1.016 251 R CB 0.188 30.470 30.300 -0.029 0.000 0.918 251 R HN 0.204 nan 8.270 nan 0.000 0.473 252 L N 0.160 121.369 121.223 -0.022 0.000 2.640 252 L HA 0.146 4.486 4.340 0.000 0.000 0.230 252 L C 0.079 176.936 176.870 -0.021 0.000 1.123 252 L CA -0.320 54.507 54.840 -0.021 0.000 0.900 252 L CB 0.151 42.196 42.059 -0.025 0.000 1.146 252 L HN 0.030 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.211 121.223 -0.020 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502