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 2jai_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPLGXAGLGH PAAFGRATHA VVRALPESLG QHALRSAKGE EVDVARAERQ DATA SEQUENCE HQLYVGVLGS KLGLQVVELP ADESLPDCVF VEDVAVVCEE TALITRPGAP DATA SEQUENCE SRRKEVDXXK EALEKLQLNI VEXKXXNATL DGGDVLFTGX XFFVGLSKRT DATA SEQUENCE NQRGAEILAD TFKDYAVSTV PVXXXLHLKS FCSXAGPNLI AIXXSESAQK DATA SEQUENCE ALKIXQQXXX XRYDKLTVPD DIAANCIYLN IPNKGHVLLH RTPEXXPESA DATA SEQUENCE KVYEKLKDHX LIPVSXSELE KVDGLLTCCS VLINK 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -4 G C 0.000 174.845 174.900 -0.092 0.000 0.946 -4 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 -3 P HA 0.605 nan 4.420 nan 0.000 0.271 -3 P C -0.950 176.286 177.300 -0.107 0.000 1.218 -3 P CA -0.025 62.944 63.100 -0.217 0.000 0.780 -3 P CB 1.275 32.645 31.700 -0.550 0.000 0.901 -2 L N 0.708 121.891 121.223 -0.066 0.000 2.371 -2 L HA 0.673 5.014 4.340 0.002 0.000 0.262 -2 L C 0.618 177.486 176.870 -0.003 0.000 1.006 -2 L CA -0.483 54.342 54.840 -0.025 0.000 0.818 -2 L CB 1.939 43.986 42.059 -0.019 0.000 1.354 -2 L HN 0.877 nan 8.230 nan 0.000 0.415 2 G N -1.556 107.267 108.800 0.038 0.000 2.712 2 G HA2 0.175 4.136 3.960 0.002 0.000 0.683 2 G HA3 0.175 4.136 3.960 0.002 0.000 0.683 2 G C 0.297 175.189 174.900 -0.012 0.000 1.320 2 G CA -0.153 44.963 45.100 0.027 0.000 0.847 2 G HN 1.510 nan 8.290 nan 0.000 0.553 3 L N 1.202 122.400 121.223 -0.042 0.000 2.341 3 L HA 0.459 4.800 4.340 0.002 0.000 0.214 3 L C 1.737 178.521 176.870 -0.143 0.000 1.115 3 L CA 1.453 56.222 54.840 -0.118 0.000 0.820 3 L CB -0.602 41.396 42.059 -0.103 0.000 0.944 3 L HN 1.746 nan 8.230 nan 0.000 0.452 4 G N -1.429 107.324 108.800 -0.079 0.000 2.359 4 G HA2 0.324 4.285 3.960 0.002 0.000 0.293 4 G HA3 0.324 4.285 3.960 0.002 0.000 0.293 4 G C -1.836 173.031 174.900 -0.056 0.000 1.300 4 G CA -0.462 44.547 45.100 -0.152 0.000 0.888 4 G HN 0.348 nan 8.290 nan 0.000 0.541 5 H N -3.730 115.343 119.070 0.005 0.000 2.969 5 H HA 0.622 5.180 4.556 0.002 0.000 0.304 5 H C -2.753 172.582 175.328 0.012 0.000 1.400 5 H CA -1.073 54.979 56.048 0.007 0.000 1.182 5 H CB 0.533 30.304 29.762 0.015 0.000 1.865 5 H HN 0.312 nan 8.280 nan 0.000 0.512 6 P HA -0.061 nan 4.420 nan 0.000 0.222 6 P C 0.617 178.011 177.300 0.157 0.000 1.142 6 P CA 2.347 65.521 63.100 0.124 0.000 0.788 6 P CB 0.018 31.778 31.700 0.099 0.000 0.767 7 A N -1.744 121.293 122.820 0.360 0.000 2.535 7 A HA 0.593 4.914 4.320 0.002 0.000 0.273 7 A C 0.860 178.565 177.584 0.201 0.000 1.267 7 A CA -0.177 52.028 52.037 0.281 0.000 0.940 7 A CB -0.452 18.710 19.000 0.271 0.000 1.101 7 A HN 0.168 nan 8.150 nan 0.000 0.521 8 A N -0.236 122.471 122.820 -0.188 0.000 2.445 8 A HA 0.478 4.799 4.320 0.002 0.000 0.242 8 A C 0.018 177.619 177.584 0.028 0.000 1.075 8 A CA -0.396 51.476 52.037 -0.275 0.000 0.777 8 A CB -0.261 18.466 19.000 -0.455 0.000 1.013 8 A HN 0.847 nan 8.150 nan 0.000 0.493 9 F N 2.093 122.062 119.950 0.032 0.000 2.608 9 F HA 0.375 4.903 4.527 0.002 0.000 0.380 9 F C 1.374 177.289 175.800 0.192 0.000 1.083 9 F CA 1.437 59.500 58.000 0.105 0.000 1.266 9 F CB 0.211 39.257 39.000 0.077 0.000 1.076 9 F HN 1.244 nan 8.300 nan 0.000 0.574 10 G N 3.818 112.188 108.800 -0.717 0.000 2.195 10 G HA2 -0.321 3.640 3.960 0.002 0.000 0.246 10 G HA3 -0.321 3.640 3.960 0.002 0.000 0.246 10 G C 0.290 175.017 174.900 -0.289 0.000 0.984 10 G CA 0.022 44.828 45.100 -0.490 0.000 0.633 10 G HN 0.868 nan 8.290 nan 0.000 0.525 11 R N 1.327 121.714 120.500 -0.189 0.000 2.449 11 R HA 0.648 4.990 4.340 0.002 0.000 0.296 11 R C 0.292 176.523 176.300 -0.114 0.000 1.047 11 R CA 0.947 56.965 56.100 -0.136 0.000 1.018 11 R CB 0.231 30.482 30.300 -0.083 0.000 0.962 11 R HN 1.091 nan 8.270 nan 0.000 0.428 12 A N 2.546 125.305 122.820 -0.103 0.000 2.454 12 A HA 0.486 4.807 4.320 0.002 0.000 0.302 12 A C 0.362 177.929 177.584 -0.028 0.000 1.079 12 A CA -0.161 51.841 52.037 -0.057 0.000 0.731 12 A CB 1.657 20.613 19.000 -0.073 0.000 1.299 12 A HN 0.868 nan 8.150 nan 0.000 0.413 13 T N -1.901 112.685 114.554 0.054 0.000 2.969 13 T HA 0.344 4.695 4.350 0.002 0.000 0.250 13 T C 0.252 174.927 174.700 -0.041 0.000 1.021 13 T CA 0.714 62.848 62.100 0.057 0.000 1.003 13 T CB -0.228 68.763 68.868 0.204 0.000 1.040 13 T HN 0.673 nan 8.240 nan 0.000 0.492 14 H N 0.543 119.585 119.070 -0.047 0.000 2.851 14 H HA 0.806 5.364 4.556 0.003 0.000 0.372 14 H C -0.950 174.353 175.328 -0.042 0.000 1.158 14 H CA -0.723 55.302 56.048 -0.039 0.000 1.159 14 H CB 1.834 31.582 29.762 -0.024 0.000 1.757 14 H HN 0.403 nan 8.280 nan 0.000 0.546 15 A N 1.969 124.833 122.820 0.074 0.000 2.343 15 A HA 0.636 4.957 4.320 0.002 0.000 0.316 15 A C -0.961 176.662 177.584 0.064 0.000 1.104 15 A CA -0.689 51.372 52.037 0.041 0.000 0.768 15 A CB 0.895 19.884 19.000 -0.018 0.000 1.213 15 A HN 0.443 nan 8.150 nan 0.000 0.456 16 V N 3.254 123.209 119.914 0.068 0.000 2.407 16 V HA 0.577 4.699 4.120 0.002 0.000 0.278 16 V C 0.330 176.479 176.094 0.091 0.000 1.037 16 V CA -0.157 62.185 62.300 0.071 0.000 0.900 16 V CB 0.961 32.818 31.823 0.057 0.000 0.983 16 V HN 1.110 nan 8.190 nan 0.000 0.459 17 V N 3.306 123.280 119.914 0.099 0.000 3.158 17 V HA 0.864 4.985 4.120 0.002 0.000 0.311 17 V C -0.768 175.395 176.094 0.115 0.000 1.181 17 V CA -1.145 61.242 62.300 0.145 0.000 1.054 17 V CB 2.343 34.278 31.823 0.187 0.000 1.085 17 V HN 0.878 nan 8.190 nan 0.000 0.446 18 R N 1.192 121.764 120.500 0.119 0.000 2.564 18 R HA 0.791 5.132 4.340 0.002 0.000 0.284 18 R C -0.276 175.990 176.300 -0.057 0.000 1.031 18 R CA 0.143 56.259 56.100 0.026 0.000 0.904 18 R CB 1.905 32.192 30.300 -0.021 0.000 1.199 18 R HN 1.521 nan 8.270 nan 0.000 0.443 19 A N 3.783 126.567 122.820 -0.061 0.000 2.466 19 A HA 0.322 4.644 4.320 0.002 0.000 0.238 19 A C -0.166 177.251 177.584 -0.278 0.000 1.074 19 A CA -0.357 51.584 52.037 -0.160 0.000 0.774 19 A CB -0.030 18.933 19.000 -0.061 0.000 1.015 19 A HN 0.643 nan 8.150 nan 0.000 0.498 20 L N 0.729 121.735 121.223 -0.363 0.000 2.334 20 L HA 0.689 5.030 4.340 0.002 0.000 0.277 20 L C -2.283 174.482 176.870 -0.175 0.000 1.075 20 L CA -1.792 52.859 54.840 -0.315 0.000 0.804 20 L CB 0.243 42.078 42.059 -0.374 0.000 1.174 20 L HN 0.396 nan 8.230 nan 0.000 0.438 21 P HA 0.118 nan 4.420 nan 0.000 0.276 21 P C -0.076 177.190 177.300 -0.057 0.000 1.244 21 P CA -0.344 62.708 63.100 -0.080 0.000 0.801 21 P CB 1.256 32.917 31.700 -0.064 0.000 1.006 22 E N 1.291 121.471 120.200 -0.032 0.000 2.204 22 E HA -0.158 4.193 4.350 0.002 0.000 0.194 22 E C 1.698 178.310 176.600 0.020 0.000 0.989 22 E CA 1.622 58.016 56.400 -0.011 0.000 0.824 22 E CB -0.597 29.101 29.700 -0.005 0.000 0.756 22 E HN 0.395 nan 8.360 nan 0.000 0.477 23 S N 0.225 115.942 115.700 0.028 0.000 2.469 23 S HA -0.158 4.313 4.470 0.002 0.000 0.238 23 S C 1.979 176.658 174.600 0.133 0.000 0.998 23 S CA 0.823 59.083 58.200 0.100 0.000 0.957 23 S CB -0.554 62.650 63.200 0.006 0.000 0.764 23 S HN 0.482 nan 8.310 nan 0.000 0.514 24 L N 1.643 122.896 121.223 0.049 0.000 2.042 24 L HA 0.030 4.371 4.340 0.002 0.000 0.210 24 L C 2.493 179.393 176.870 0.050 0.000 1.076 24 L CA 1.777 56.641 54.840 0.040 0.000 0.749 24 L CB -1.106 40.934 42.059 -0.032 0.000 0.893 24 L HN 0.442 nan 8.230 nan 0.000 0.432 25 G N -1.348 107.472 108.800 0.033 0.000 2.422 25 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 25 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 25 G C 1.418 176.309 174.900 -0.014 0.000 1.146 25 G CA 0.655 45.763 45.100 0.013 0.000 0.769 25 G HN 0.467 nan 8.290 nan 0.000 0.547 26 Q N -0.898 118.879 119.800 -0.038 0.000 2.396 26 Q HA 0.109 4.450 4.340 0.002 0.000 0.220 26 Q C 1.577 177.379 176.000 -0.329 0.000 0.900 26 Q CA 0.463 56.141 55.803 -0.210 0.000 0.925 26 Q CB 0.360 28.900 28.738 -0.329 0.000 1.065 26 Q HN 0.633 nan 8.270 nan 0.000 0.535 27 H N -0.573 118.504 119.070 0.011 0.000 2.874 27 H HA 0.371 4.928 4.556 0.001 0.000 0.264 27 H C 0.358 175.702 175.328 0.026 0.000 1.007 27 H CA 0.152 56.208 56.048 0.014 0.000 1.207 27 H CB 0.914 30.681 29.762 0.008 0.000 1.487 27 H HN 0.032 nan 8.280 nan 0.000 0.505 28 A N 2.274 125.171 122.820 0.128 0.000 2.498 28 A HA 0.247 4.569 4.320 0.002 0.000 0.239 28 A C 0.568 178.207 177.584 0.091 0.000 1.068 28 A CA -0.266 51.847 52.037 0.126 0.000 0.766 28 A CB -0.073 19.020 19.000 0.155 0.000 1.003 28 A HN 0.265 nan 8.150 nan 0.000 0.497 29 L N 2.644 123.918 121.223 0.086 0.000 2.461 29 L HA 0.468 4.809 4.340 0.002 0.000 0.272 29 L C 0.965 177.847 176.870 0.019 0.000 1.197 29 L CA 0.039 54.905 54.840 0.043 0.000 0.836 29 L CB 0.070 42.149 42.059 0.033 0.000 1.105 29 L HN 0.953 nan 8.230 nan 0.000 0.477 30 R N 0.589 121.087 120.500 -0.003 0.000 2.680 30 R HA 0.623 4.964 4.340 0.002 0.000 0.269 30 R C -0.108 176.175 176.300 -0.029 0.000 1.026 30 R CA -0.117 55.970 56.100 -0.021 0.000 0.889 30 R CB 1.341 31.636 30.300 -0.008 0.000 1.241 30 R HN 0.578 nan 8.270 nan 0.000 0.463 31 S N 1.167 116.843 115.700 -0.040 0.000 2.427 31 S HA 0.324 4.796 4.470 0.002 0.000 0.224 31 S C 0.979 175.565 174.600 -0.023 0.000 1.047 31 S CA 0.703 58.882 58.200 -0.036 0.000 0.953 31 S CB 0.117 63.288 63.200 -0.048 0.000 0.824 31 S HN 0.858 nan 8.310 nan 0.000 0.502 32 A N 0.884 123.691 122.820 -0.020 0.000 2.286 32 A HA 0.634 4.956 4.320 0.002 0.000 0.286 32 A C 0.565 178.142 177.584 -0.010 0.000 1.097 32 A CA 0.073 52.102 52.037 -0.013 0.000 0.821 32 A CB -0.243 18.751 19.000 -0.010 0.000 1.076 32 A HN 0.901 nan 8.150 nan 0.000 0.490 33 K N 0.702 121.097 120.400 -0.008 0.000 2.504 33 K HA 0.378 4.699 4.320 0.002 0.000 0.278 33 K C 0.606 177.202 176.600 -0.006 0.000 1.025 33 K CA 0.452 56.735 56.287 -0.007 0.000 1.093 33 K CB -0.784 31.712 32.500 -0.006 0.000 0.873 33 K HN 1.772 nan 8.250 nan 0.000 0.483 34 G N 1.756 110.551 108.800 -0.008 0.000 2.444 34 G HA2 0.477 4.438 3.960 0.002 0.000 0.303 34 G HA3 0.477 4.438 3.960 0.002 0.000 0.303 34 G C 0.358 175.255 174.900 -0.006 0.000 1.032 34 G CA 0.443 45.539 45.100 -0.007 0.000 1.137 34 G HN 1.184 nan 8.290 nan 0.000 0.430 35 E N 2.254 122.453 120.200 -0.002 0.000 2.338 35 E HA 0.339 4.690 4.350 0.002 0.000 0.272 35 E C 0.434 177.034 176.600 0.000 0.000 1.029 35 E CA -0.414 55.986 56.400 -0.000 0.000 0.872 35 E CB 0.529 30.231 29.700 0.003 0.000 1.015 35 E HN 0.814 nan 8.360 nan 0.000 0.417 36 E N 1.224 121.423 120.200 -0.002 0.000 2.568 36 E HA 0.141 4.492 4.350 0.002 0.000 0.262 36 E C -0.558 176.044 176.600 0.003 0.000 0.961 36 E CA -0.108 56.291 56.400 -0.003 0.000 0.945 36 E CB 0.525 30.223 29.700 -0.004 0.000 0.924 36 E HN 0.367 nan 8.360 nan 0.000 0.467 37 V N 4.609 124.525 119.914 0.003 0.000 2.546 37 V HA 0.059 4.180 4.120 0.002 0.000 0.284 37 V C 0.119 176.217 176.094 0.006 0.000 1.050 37 V CA -0.357 61.949 62.300 0.009 0.000 0.981 37 V CB 1.476 33.307 31.823 0.014 0.000 0.990 37 V HN 0.734 nan 8.190 nan 0.000 0.474 38 D N 3.833 124.238 120.400 0.008 0.000 2.428 38 D HA 0.227 4.869 4.640 0.002 0.000 0.221 38 D C 0.775 177.078 176.300 0.004 0.000 1.123 38 D CA -0.144 53.859 54.000 0.006 0.000 0.869 38 D CB 1.722 42.527 40.800 0.008 0.000 1.032 38 D HN 0.228 nan 8.370 nan 0.000 0.506 39 V N 4.131 124.045 119.914 0.000 0.000 2.358 39 V HA -0.212 3.909 4.120 0.002 0.000 0.246 39 V C 2.493 178.582 176.094 -0.008 0.000 1.047 39 V CA 1.981 64.276 62.300 -0.007 0.000 1.035 39 V CB -0.696 31.121 31.823 -0.009 0.000 0.658 39 V HN 0.663 nan 8.190 nan 0.000 0.452 40 A N 0.053 122.871 122.820 -0.002 0.000 1.883 40 A HA -0.293 4.028 4.320 0.002 0.000 0.217 40 A C 2.430 180.018 177.584 0.007 0.000 1.186 40 A CA 2.260 54.297 52.037 0.001 0.000 0.624 40 A CB -0.614 18.388 19.000 0.003 0.000 0.822 40 A HN 0.466 nan 8.150 nan 0.000 0.444 41 R N -0.610 119.895 120.500 0.008 0.000 2.096 41 R HA -0.089 4.252 4.340 0.002 0.000 0.235 41 R C 2.321 178.632 176.300 0.018 0.000 1.127 41 R CA 1.266 57.375 56.100 0.014 0.000 0.968 41 R CB -0.369 29.939 30.300 0.014 0.000 0.861 41 R HN 0.481 nan 8.270 nan 0.000 0.440 42 A N 0.616 123.443 122.820 0.011 0.000 1.902 42 A HA -0.212 4.109 4.320 0.002 0.000 0.217 42 A C 1.943 179.538 177.584 0.018 0.000 1.181 42 A CA 1.712 53.755 52.037 0.009 0.000 0.623 42 A CB -0.444 18.547 19.000 -0.015 0.000 0.818 42 A HN 0.395 nan 8.150 nan 0.000 0.443 43 E N -0.133 120.070 120.200 0.006 0.000 2.031 43 E HA -0.204 4.147 4.350 0.002 0.000 0.193 43 E C 2.173 178.811 176.600 0.063 0.000 0.994 43 E CA 1.663 58.074 56.400 0.019 0.000 0.800 43 E CB -0.225 29.475 29.700 0.000 0.000 0.752 43 E HN 0.490 nan 8.360 nan 0.000 0.447 44 R N 0.347 120.873 120.500 0.043 0.000 2.094 44 R HA -0.165 4.176 4.340 0.002 0.000 0.239 44 R C 2.394 178.728 176.300 0.058 0.000 1.137 44 R CA 2.210 58.336 56.100 0.043 0.000 0.943 44 R CB -0.355 29.961 30.300 0.027 0.000 0.850 44 R HN 0.278 nan 8.270 nan 0.000 0.433 45 Q N -1.254 118.582 119.800 0.060 0.000 2.170 45 Q HA -0.218 4.123 4.340 0.002 0.000 0.203 45 Q C 2.015 178.075 176.000 0.099 0.000 0.976 45 Q CA 1.584 57.426 55.803 0.066 0.000 0.858 45 Q CB -0.222 28.547 28.738 0.052 0.000 0.907 45 Q HN 0.588 nan 8.270 nan 0.000 0.433 46 H N 0.582 119.654 119.070 0.003 0.000 2.403 46 H HA -0.037 4.519 4.556 0.000 0.000 0.298 46 H C 1.709 177.089 175.328 0.086 0.000 1.059 46 H CA 1.179 57.230 56.048 0.006 0.000 1.363 46 H CB 0.455 30.179 29.762 -0.064 0.000 1.410 46 H HN 0.308 nan 8.280 nan 0.000 0.528 47 Q N 0.264 120.134 119.800 0.117 0.000 2.124 47 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 47 Q C 2.679 178.688 176.000 0.015 0.000 0.977 47 Q CA 1.211 57.049 55.803 0.058 0.000 0.850 47 Q CB 0.153 28.930 28.738 0.064 0.000 0.901 47 Q HN 0.444 nan 8.270 nan 0.000 0.429 48 L N -0.788 120.454 121.223 0.031 0.000 2.093 48 L HA -0.195 4.146 4.340 0.002 0.000 0.208 48 L C 2.303 179.181 176.870 0.014 0.000 1.085 48 L CA 1.116 55.967 54.840 0.017 0.000 0.755 48 L CB -0.498 41.575 42.059 0.025 0.000 0.904 48 L HN 0.262 nan 8.230 nan 0.000 0.435 49 Y N 0.392 120.617 120.300 -0.124 0.000 2.097 49 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 49 Y C 2.404 178.197 175.900 -0.177 0.000 1.152 49 Y CA 1.922 59.928 58.100 -0.156 0.000 1.136 49 Y CB -0.298 38.034 38.460 -0.213 0.000 0.975 49 Y HN -0.153 nan 8.280 nan 0.000 0.498 50 V N 0.315 120.171 119.914 -0.096 0.000 2.343 50 V HA -0.258 3.863 4.120 0.002 0.000 0.247 50 V C 2.662 178.675 176.094 -0.134 0.000 1.051 50 V CA 1.795 64.007 62.300 -0.146 0.000 1.036 50 V CB -1.641 30.129 31.823 -0.088 0.000 0.654 50 V HN 0.665 nan 8.190 nan 0.000 0.451 51 G N 0.202 108.948 108.800 -0.090 0.000 2.513 51 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 51 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 51 G C 1.672 176.509 174.900 -0.106 0.000 1.160 51 G CA 1.494 46.548 45.100 -0.077 0.000 0.767 51 G HN 0.393 nan 8.290 nan 0.000 0.571 52 V N 0.808 120.638 119.914 -0.140 0.000 2.343 52 V HA -0.136 3.986 4.120 0.002 0.000 0.247 52 V C 2.920 178.907 176.094 -0.179 0.000 1.051 52 V CA 1.659 63.866 62.300 -0.154 0.000 1.036 52 V CB -0.422 31.295 31.823 -0.176 0.000 0.654 52 V HN 0.353 nan 8.190 nan 0.000 0.451 53 L N 0.049 121.128 121.223 -0.240 0.000 2.072 53 L HA 0.010 4.351 4.340 0.002 0.000 0.205 53 L C 2.428 179.203 176.870 -0.159 0.000 1.079 53 L CA 1.716 56.420 54.840 -0.227 0.000 0.752 53 L CB -0.795 41.089 42.059 -0.291 0.000 0.906 53 L HN 0.475 nan 8.230 nan 0.000 0.436 54 G N -2.247 106.471 108.800 -0.136 0.000 2.719 54 G HA2 -0.080 3.882 3.960 0.002 0.000 0.211 54 G HA3 -0.080 3.882 3.960 0.002 0.000 0.211 54 G C 1.595 176.440 174.900 -0.092 0.000 1.140 54 G CA 0.792 45.827 45.100 -0.108 0.000 0.790 54 G HN 0.309 nan 8.290 nan 0.000 0.529 55 S N -0.534 115.114 115.700 -0.087 0.000 2.807 55 S HA 0.220 4.691 4.470 0.002 0.000 0.247 55 S C 2.431 176.991 174.600 -0.066 0.000 1.078 55 S CA 1.388 59.547 58.200 -0.068 0.000 0.867 55 S CB -0.189 62.977 63.200 -0.057 0.000 0.797 55 S HN 0.368 nan 8.310 nan 0.000 0.515 56 K N 1.466 121.822 120.400 -0.074 0.000 2.021 56 K HA 0.381 4.702 4.320 0.002 0.000 0.205 56 K C 1.932 178.488 176.600 -0.073 0.000 1.047 56 K CA 1.455 57.702 56.287 -0.066 0.000 0.943 56 K CB -1.343 31.118 32.500 -0.065 0.000 0.725 56 K HN 0.502 nan 8.250 nan 0.000 0.439 57 L N -0.995 120.172 121.223 -0.092 0.000 2.567 57 L HA 0.267 4.608 4.340 0.002 0.000 0.225 57 L C 1.664 178.474 176.870 -0.100 0.000 1.119 57 L CA 0.519 55.300 54.840 -0.099 0.000 0.871 57 L CB 0.435 42.422 42.059 -0.119 0.000 1.036 57 L HN 0.665 nan 8.230 nan 0.000 0.459 58 G N 0.432 109.173 108.800 -0.099 0.000 2.157 58 G HA2 -0.238 3.723 3.960 0.002 0.000 0.239 58 G HA3 -0.238 3.723 3.960 0.002 0.000 0.239 58 G C 0.228 175.057 174.900 -0.119 0.000 0.982 58 G CA -0.315 44.727 45.100 -0.097 0.000 0.650 58 G HN 0.179 nan 8.290 nan 0.000 0.527 59 L N 0.704 121.848 121.223 -0.131 0.000 2.452 59 L HA 0.382 4.723 4.340 0.002 0.000 0.267 59 L C 0.999 177.757 176.870 -0.187 0.000 1.188 59 L CA -0.520 54.224 54.840 -0.160 0.000 0.821 59 L CB 0.697 42.676 42.059 -0.133 0.000 1.102 59 L HN 0.137 nan 8.230 nan 0.000 0.470 60 Q N 1.951 121.565 119.800 -0.310 0.000 2.369 60 Q HA 0.217 4.558 4.340 0.002 0.000 0.247 60 Q C -0.165 175.754 176.000 -0.134 0.000 1.083 60 Q CA -0.421 55.208 55.803 -0.290 0.000 0.905 60 Q CB 0.840 29.268 28.738 -0.517 0.000 1.305 60 Q HN 0.403 nan 8.270 nan 0.000 0.465 61 V N 3.241 123.114 119.914 -0.068 0.000 2.530 61 V HA 0.228 4.349 4.120 0.002 0.000 0.282 61 V C 0.365 176.472 176.094 0.022 0.000 1.048 61 V CA -0.366 61.925 62.300 -0.015 0.000 0.997 61 V CB 1.531 33.337 31.823 -0.028 0.000 0.987 61 V HN 0.676 nan 8.190 nan 0.000 0.477 62 V N 4.913 124.858 119.914 0.051 0.000 2.350 62 V HA 0.332 4.454 4.120 0.002 0.000 0.276 62 V C 0.134 176.258 176.094 0.049 0.000 1.028 62 V CA -0.624 61.708 62.300 0.053 0.000 0.860 62 V CB 1.071 32.932 31.823 0.063 0.000 0.990 62 V HN 0.897 nan 8.190 nan 0.000 0.453 63 E N 5.219 125.445 120.200 0.042 0.000 2.046 63 E HA 0.433 4.784 4.350 0.002 0.000 0.279 63 E C -0.772 175.851 176.600 0.039 0.000 0.989 63 E CA -0.348 56.083 56.400 0.051 0.000 0.798 63 E CB 1.416 31.145 29.700 0.047 0.000 1.086 63 E HN 0.569 nan 8.360 nan 0.000 0.399 64 L N 4.728 125.975 121.223 0.039 0.000 2.395 64 L HA 0.296 4.637 4.340 0.002 0.000 0.269 64 L C -2.039 174.835 176.870 0.007 0.000 1.133 64 L CA -2.145 52.707 54.840 0.021 0.000 0.812 64 L CB 0.277 42.347 42.059 0.018 0.000 1.125 64 L HN 0.232 nan 8.230 nan 0.000 0.452 65 P HA 0.037 nan 4.420 nan 0.000 0.268 65 P C -0.759 176.524 177.300 -0.028 0.000 1.204 65 P CA -0.217 62.876 63.100 -0.012 0.000 0.768 65 P CB 0.622 32.316 31.700 -0.010 0.000 0.842 66 A N 2.970 125.765 122.820 -0.041 0.000 2.492 66 A HA 0.136 4.458 4.320 0.002 0.000 0.254 66 A C 0.264 177.820 177.584 -0.048 0.000 1.091 66 A CA 0.167 52.167 52.037 -0.062 0.000 0.768 66 A CB -0.301 18.654 19.000 -0.076 0.000 1.028 66 A HN 0.450 nan 8.150 nan 0.000 0.498 67 D N 2.028 122.398 120.400 -0.049 0.000 2.280 67 D HA 0.173 4.814 4.640 0.002 0.000 0.236 67 D C 0.702 176.975 176.300 -0.045 0.000 1.082 67 D CA -0.327 53.649 54.000 -0.039 0.000 0.834 67 D CB 0.966 41.747 40.800 -0.031 0.000 1.100 67 D HN 0.566 nan 8.370 nan 0.000 0.486 68 E N 1.304 121.477 120.200 -0.045 0.000 2.204 68 E HA -0.116 4.236 4.350 0.002 0.000 0.194 68 E C 1.621 178.181 176.600 -0.067 0.000 0.989 68 E CA 0.656 57.025 56.400 -0.052 0.000 0.824 68 E CB 0.124 29.796 29.700 -0.048 0.000 0.756 68 E HN 0.491 nan 8.360 nan 0.000 0.477 69 S N 0.004 115.669 115.700 -0.058 0.000 2.522 69 S HA 0.024 4.495 4.470 0.002 0.000 0.227 69 S C 1.166 175.738 174.600 -0.046 0.000 0.986 69 S CA 0.131 58.294 58.200 -0.062 0.000 0.929 69 S CB -0.086 63.086 63.200 -0.046 0.000 0.769 69 S HN 0.077 nan 8.310 nan 0.000 0.529 70 L N 1.701 122.903 121.223 -0.035 0.000 2.506 70 L HA 0.401 4.742 4.340 0.002 0.000 0.247 70 L C -2.315 174.546 176.870 -0.014 0.000 1.141 70 L CA -1.942 52.888 54.840 -0.017 0.000 0.973 70 L CB 1.431 43.483 42.059 -0.013 0.000 1.319 70 L HN -0.008 nan 8.230 nan 0.000 0.455 71 P HA -0.094 nan 4.420 nan 0.000 0.228 71 P C 0.497 177.811 177.300 0.024 0.000 1.151 71 P CA 1.034 64.146 63.100 0.019 0.000 0.770 71 P CB 0.284 32.032 31.700 0.080 0.000 0.786 72 D N -1.632 118.801 120.400 0.055 0.000 2.402 72 D HA 0.016 4.657 4.640 0.002 0.000 0.216 72 D C 1.280 177.603 176.300 0.039 0.000 1.128 72 D CA 0.145 54.224 54.000 0.131 0.000 0.833 72 D CB -0.117 40.831 40.800 0.245 0.000 0.971 72 D HN 0.264 nan 8.370 nan 0.000 0.503 73 C N -1.050 118.222 119.300 -0.047 0.000 2.422 73 C HA -0.008 4.453 4.460 0.002 0.000 0.286 73 C C 2.496 177.400 174.990 -0.143 0.000 1.412 73 C CA -0.238 58.745 59.018 -0.059 0.000 1.786 73 C CB -1.445 26.262 27.740 -0.055 0.000 1.835 73 C HN 0.152 nan 8.230 nan 0.000 0.533 74 V N 0.637 120.348 119.914 -0.339 0.000 2.469 74 V HA -0.041 4.080 4.120 0.002 0.000 0.251 74 V C 1.159 177.021 176.094 -0.387 0.000 1.064 74 V CA 1.392 63.395 62.300 -0.495 0.000 1.066 74 V CB -0.687 30.647 31.823 -0.816 0.000 0.667 74 V HN 0.643 nan 8.190 nan 0.000 0.461 75 F N 0.814 120.753 119.950 -0.017 0.000 2.640 75 F HA 0.214 4.743 4.527 0.003 0.000 0.354 75 F C 1.506 177.315 175.800 0.015 0.000 1.213 75 F CA 0.077 58.079 58.000 0.003 0.000 1.314 75 F CB 0.041 39.049 39.000 0.013 0.000 1.679 75 F HN 0.130 nan 8.300 nan 0.000 0.622 76 V N -1.483 118.510 119.914 0.133 0.000 2.720 76 V HA -0.258 3.864 4.120 0.002 0.000 0.256 76 V C 2.004 178.155 176.094 0.095 0.000 1.082 76 V CA 2.098 64.457 62.300 0.097 0.000 1.101 76 V CB -0.633 31.238 31.823 0.081 0.000 0.693 76 V HN 0.687 nan 8.190 nan 0.000 0.479 77 E N 0.889 121.155 120.200 0.111 0.000 2.118 77 E HA -0.295 4.056 4.350 0.002 0.000 0.195 77 E C 1.845 178.464 176.600 0.032 0.000 0.992 77 E CA 1.831 58.272 56.400 0.069 0.000 0.804 77 E CB -0.289 29.448 29.700 0.062 0.000 0.741 77 E HN 0.684 nan 8.360 nan 0.000 0.458 78 D N 0.248 120.668 120.400 0.033 0.000 2.178 78 D HA -0.142 4.499 4.640 0.002 0.000 0.201 78 D C 2.039 178.353 176.300 0.022 0.000 0.980 78 D CA 1.567 55.567 54.000 -0.001 0.000 0.842 78 D CB 0.108 40.925 40.800 0.028 0.000 0.948 78 D HN 0.352 nan 8.370 nan 0.000 0.472 79 V N -2.116 117.823 119.914 0.041 0.000 3.306 79 V HA 0.432 4.553 4.120 0.002 0.000 0.264 79 V C 0.660 176.772 176.094 0.030 0.000 1.149 79 V CA 0.540 62.861 62.300 0.035 0.000 1.143 79 V CB -0.303 31.543 31.823 0.038 0.000 0.767 79 V HN 0.097 nan 8.190 nan 0.000 0.476 80 A N -0.464 122.377 122.820 0.036 0.000 2.517 80 A HA 0.776 5.097 4.320 0.002 0.000 0.297 80 A C -1.135 176.483 177.584 0.057 0.000 1.050 80 A CA -0.399 51.664 52.037 0.044 0.000 0.694 80 A CB 2.159 21.183 19.000 0.041 0.000 1.277 80 A HN 0.376 nan 8.150 nan 0.000 0.400 81 V N 2.470 122.440 119.914 0.092 0.000 2.378 81 V HA 0.471 4.593 4.120 0.002 0.000 0.288 81 V C -0.386 175.806 176.094 0.162 0.000 1.016 81 V CA -0.542 61.832 62.300 0.122 0.000 0.840 81 V CB 1.422 33.356 31.823 0.185 0.000 0.994 81 V HN 0.691 nan 8.190 nan 0.000 0.431 82 V N 4.111 124.045 119.914 0.033 0.000 2.427 82 V HA 0.470 4.591 4.120 0.002 0.000 0.286 82 V C -0.169 175.776 176.094 -0.249 0.000 1.034 82 V CA -0.375 61.915 62.300 -0.015 0.000 0.893 82 V CB 1.627 33.435 31.823 -0.024 0.000 0.982 82 V HN 0.981 nan 8.190 nan 0.000 0.452 83 C N 4.638 123.761 119.300 -0.294 0.000 2.432 83 C HA 0.721 5.182 4.460 0.002 0.000 0.334 83 C C 0.776 175.646 174.990 -0.200 0.000 1.155 83 C CA 0.715 59.389 59.018 -0.574 0.000 1.335 83 C CB 0.038 27.029 27.740 -1.248 0.000 1.964 83 C HN 1.362 nan 8.230 nan 0.000 0.444 84 E N 2.004 122.108 120.200 -0.160 0.000 3.211 84 E HA -0.357 3.994 4.350 0.002 0.000 0.393 84 E C 0.910 177.514 176.600 0.006 0.000 1.515 84 E CA 2.454 58.844 56.400 -0.016 0.000 1.385 84 E CB -1.841 27.903 29.700 0.072 0.000 1.616 84 E HN 2.032 nan 8.360 nan 0.000 0.489 85 E N 0.217 120.446 120.200 0.049 0.000 2.474 85 E HA 0.445 4.796 4.350 0.002 0.000 0.195 85 E C 1.004 177.646 176.600 0.070 0.000 1.039 85 E CA 1.060 57.485 56.400 0.042 0.000 0.881 85 E CB 0.322 30.045 29.700 0.039 0.000 0.970 85 E HN 0.887 nan 8.360 nan 0.000 0.486 86 T N 0.678 115.314 114.554 0.136 0.000 2.829 86 T HA 0.678 5.029 4.350 0.002 0.000 0.282 86 T C -0.313 174.537 174.700 0.249 0.000 0.990 86 T CA 0.089 62.313 62.100 0.206 0.000 1.028 86 T CB 1.523 70.584 68.868 0.322 0.000 0.951 86 T HN 0.463 nan 8.240 nan 0.000 0.460 87 A N 3.171 126.077 122.820 0.143 0.000 2.291 87 A HA 0.670 4.992 4.320 0.002 0.000 0.311 87 A C -0.669 176.951 177.584 0.060 0.000 1.224 87 A CA -0.692 51.418 52.037 0.121 0.000 0.821 87 A CB 0.484 19.516 19.000 0.054 0.000 1.172 87 A HN 0.714 nan 8.150 nan 0.000 0.494 88 L N 4.823 126.102 121.223 0.094 0.000 2.278 88 L HA 0.412 4.753 4.340 0.002 0.000 0.287 88 L C -0.512 176.362 176.870 0.007 0.000 1.072 88 L CA -0.219 54.602 54.840 -0.031 0.000 0.819 88 L CB 0.325 42.324 42.059 -0.100 0.000 1.176 88 L HN 0.550 nan 8.230 nan 0.000 0.435 89 I N 5.104 125.665 120.570 -0.016 0.000 2.312 89 I HA 0.180 4.351 4.170 0.002 0.000 0.291 89 I C 0.941 177.052 176.117 -0.011 0.000 1.031 89 I CA -0.170 61.128 61.300 -0.004 0.000 1.293 89 I CB 0.779 38.776 38.000 -0.006 0.000 1.403 89 I HN 0.689 nan 8.210 nan 0.000 0.484 90 T N 3.487 118.042 114.554 0.000 0.000 2.770 90 T HA 0.306 4.658 4.350 0.002 0.000 0.281 90 T C 0.377 175.077 174.700 -0.000 0.000 0.981 90 T CA -0.658 61.441 62.100 -0.002 0.000 0.955 90 T CB 1.417 70.290 68.868 0.007 0.000 1.060 90 T HN 0.463 nan 8.240 nan 0.000 0.531 91 R N 1.809 122.310 120.500 0.002 0.000 2.415 91 R HA 0.481 4.822 4.340 0.002 0.000 0.292 91 R C -2.957 173.353 176.300 0.016 0.000 1.295 91 R CA -1.945 54.159 56.100 0.006 0.000 1.137 91 R CB 0.149 30.449 30.300 0.000 0.000 1.135 91 R HN 0.724 nan 8.270 nan 0.000 0.560 92 P HA 0.092 nan 4.420 nan 0.000 0.265 92 P C 0.825 178.149 177.300 0.040 0.000 1.187 92 P CA 0.469 63.592 63.100 0.039 0.000 0.766 92 P CB 0.837 32.565 31.700 0.046 0.000 0.820 93 G N 1.798 110.630 108.800 0.053 0.000 2.744 93 G HA2 0.147 4.108 3.960 0.002 0.000 0.211 93 G HA3 0.147 4.108 3.960 0.002 0.000 0.211 93 G C 0.373 175.296 174.900 0.038 0.000 1.143 93 G CA 0.300 45.427 45.100 0.045 0.000 0.788 93 G HN 0.692 nan 8.290 nan 0.000 0.534 94 A N 0.544 123.389 122.820 0.043 0.000 2.258 94 A HA 0.681 5.002 4.320 0.002 0.000 0.316 94 A C -1.301 176.302 177.584 0.032 0.000 1.279 94 A CA -1.373 50.685 52.037 0.035 0.000 0.876 94 A CB 1.646 20.669 19.000 0.039 0.000 1.170 94 A HN -0.009 nan 8.150 nan 0.000 0.520 95 P HA -0.184 nan 4.420 nan 0.000 0.218 95 P C 1.633 178.945 177.300 0.021 0.000 1.148 95 P CA 1.985 65.097 63.100 0.020 0.000 0.822 95 P CB 0.223 31.933 31.700 0.016 0.000 0.784 96 S N -1.082 114.632 115.700 0.024 0.000 2.481 96 S HA -0.027 4.444 4.470 0.002 0.000 0.231 96 S C 1.748 176.365 174.600 0.027 0.000 0.996 96 S CA 0.486 58.700 58.200 0.023 0.000 0.942 96 S CB -0.662 62.554 63.200 0.027 0.000 0.768 96 S HN 0.125 nan 8.310 nan 0.000 0.520 97 R N 0.457 120.979 120.500 0.036 0.000 2.317 97 R HA 0.306 4.647 4.340 0.002 0.000 0.208 97 R C 1.902 178.223 176.300 0.035 0.000 0.914 97 R CA -0.092 56.034 56.100 0.044 0.000 1.060 97 R CB -0.001 30.338 30.300 0.064 0.000 1.015 97 R HN 0.388 nan 8.270 nan 0.000 0.498 98 R N 0.530 121.045 120.500 0.025 0.000 2.236 98 R HA -0.045 4.296 4.340 0.002 0.000 0.208 98 R C 2.433 178.741 176.300 0.014 0.000 1.036 98 R CA 1.221 57.333 56.100 0.019 0.000 1.001 98 R CB 0.021 30.330 30.300 0.015 0.000 0.896 98 R HN 0.091 nan 8.270 nan 0.000 0.464 99 K N 1.364 121.771 120.400 0.012 0.000 2.217 99 K HA -0.121 4.200 4.320 0.002 0.000 0.202 99 K C 1.567 178.172 176.600 0.008 0.000 1.051 99 K CA 1.282 57.573 56.287 0.007 0.000 0.952 99 K CB -0.443 32.059 32.500 0.002 0.000 0.736 99 K HN 0.353 nan 8.250 nan 0.000 0.453 100 E N 0.280 120.489 120.200 0.015 0.000 2.273 100 E HA -0.134 4.217 4.350 0.002 0.000 0.198 100 E C 1.930 178.539 176.600 0.017 0.000 1.002 100 E CA 1.088 57.498 56.400 0.017 0.000 0.828 100 E CB -0.306 29.412 29.700 0.031 0.000 0.747 100 E HN 0.329 nan 8.360 nan 0.000 0.491 101 V N 1.698 121.622 119.914 0.016 0.000 2.307 101 V HA -0.208 3.913 4.120 0.002 0.000 0.245 101 V C 1.421 177.520 176.094 0.009 0.000 1.045 101 V CA 1.748 64.056 62.300 0.014 0.000 1.024 101 V CB -1.002 30.828 31.823 0.011 0.000 0.651 101 V HN 0.479 nan 8.190 nan 0.000 0.449 106 E N 1.107 121.309 120.200 0.002 0.000 2.070 106 E HA 0.051 4.402 4.350 0.002 0.000 0.197 106 E C 2.482 179.083 176.600 0.002 0.000 1.004 106 E CA 3.159 59.560 56.400 0.001 0.000 0.805 106 E CB -1.125 28.576 29.700 0.002 0.000 0.744 106 E HN 1.393 nan 8.360 nan 0.000 0.451 107 A N 0.142 122.965 122.820 0.005 0.000 1.902 107 A HA 0.071 4.393 4.320 0.002 0.000 0.217 107 A C 2.506 180.089 177.584 -0.002 0.000 1.181 107 A CA 1.575 53.616 52.037 0.006 0.000 0.623 107 A CB -0.287 18.722 19.000 0.014 0.000 0.818 107 A HN 0.478 nan 8.150 nan 0.000 0.443 108 L N -1.158 120.063 121.223 -0.004 0.000 2.240 108 L HA -0.077 4.265 4.340 0.002 0.000 0.211 108 L C 2.404 179.263 176.870 -0.018 0.000 1.106 108 L CA 0.844 55.676 54.840 -0.014 0.000 0.793 108 L CB -0.539 41.518 42.059 -0.005 0.000 0.927 108 L HN 0.439 nan 8.230 nan 0.000 0.446 109 E N 0.307 120.500 120.200 -0.011 0.000 2.058 109 E HA -0.223 4.128 4.350 0.002 0.000 0.194 109 E C 2.368 178.959 176.600 -0.014 0.000 0.997 109 E CA 1.527 57.921 56.400 -0.011 0.000 0.801 109 E CB 0.069 29.765 29.700 -0.007 0.000 0.746 109 E HN 0.178 nan 8.360 nan 0.000 0.450 110 K N 0.182 120.574 120.400 -0.013 0.000 2.148 110 K HA -0.028 4.293 4.320 0.002 0.000 0.204 110 K C 1.913 178.497 176.600 -0.028 0.000 1.050 110 K CA 0.629 56.909 56.287 -0.013 0.000 0.942 110 K CB -0.321 32.177 32.500 -0.004 0.000 0.724 110 K HN 0.230 nan 8.250 nan 0.000 0.446 111 L N 0.676 121.870 121.223 -0.049 0.000 2.650 111 L HA 0.065 4.406 4.340 0.002 0.000 0.235 111 L C 0.624 177.445 176.870 -0.081 0.000 1.149 111 L CA 0.575 55.356 54.840 -0.099 0.000 0.887 111 L CB -0.492 41.474 42.059 -0.155 0.000 1.021 111 L HN 0.379 nan 8.230 nan 0.000 0.441 112 Q N -0.933 118.840 119.800 -0.045 0.000 2.460 112 Q HA -0.196 4.145 4.340 0.002 0.000 0.248 112 Q C -0.113 175.872 176.000 -0.024 0.000 0.847 112 Q CA 0.433 56.219 55.803 -0.029 0.000 1.214 112 Q CB -1.662 27.060 28.738 -0.027 0.000 1.523 112 Q HN 0.454 nan 8.270 nan 0.000 0.602 113 L N 0.323 121.530 121.223 -0.027 0.000 2.453 113 L HA 0.329 4.670 4.340 0.002 0.000 0.261 113 L C 1.109 177.980 176.870 0.001 0.000 1.179 113 L CA 0.581 55.414 54.840 -0.011 0.000 0.813 113 L CB 0.100 42.153 42.059 -0.011 0.000 1.110 113 L HN 0.328 nan 8.230 nan 0.000 0.466 114 N N 3.074 121.783 118.700 0.015 0.000 2.420 114 N HA 0.437 5.178 4.740 0.002 0.000 0.262 114 N C -0.471 175.044 175.510 0.009 0.000 1.144 114 N CA -0.260 52.798 53.050 0.013 0.000 0.952 114 N CB 0.246 38.746 38.487 0.022 0.000 1.081 114 N HN 0.504 nan 8.380 nan 0.000 0.480 115 I N 2.103 122.670 120.570 -0.005 0.000 2.321 115 I HA 0.302 4.473 4.170 0.002 0.000 0.291 115 I C -0.394 175.704 176.117 -0.033 0.000 0.998 115 I CA -0.846 60.446 61.300 -0.013 0.000 1.227 115 I CB 1.676 39.670 38.000 -0.010 0.000 1.368 115 I HN 0.278 nan 8.210 nan 0.000 0.466 116 V N 6.866 126.747 119.914 -0.056 0.000 2.417 116 V HA 0.376 4.497 4.120 0.002 0.000 0.291 116 V C 0.080 176.131 176.094 -0.072 0.000 1.024 116 V CA -0.615 61.635 62.300 -0.083 0.000 0.861 116 V CB 1.594 33.327 31.823 -0.149 0.000 0.985 116 V HN 0.708 nan 8.190 nan 0.000 0.436 123 A N 0.695 123.514 122.820 -0.002 0.000 2.365 123 A HA 0.790 5.111 4.320 0.002 0.000 0.318 123 A C -0.121 177.464 177.584 0.002 0.000 1.091 123 A CA -0.185 51.851 52.037 -0.002 0.000 0.763 123 A CB 1.348 20.343 19.000 -0.010 0.000 1.248 123 A HN 0.080 nan 8.150 nan 0.000 0.442 124 T N -0.316 114.243 114.554 0.007 0.000 2.909 124 T HA 0.717 5.068 4.350 0.002 0.000 0.299 124 T C -1.035 173.675 174.700 0.016 0.000 1.073 124 T CA -0.563 61.545 62.100 0.013 0.000 0.999 124 T CB 1.159 70.040 68.868 0.021 0.000 1.098 124 T HN 1.461 nan 8.240 nan 0.000 0.477 125 L N 1.624 122.858 121.223 0.018 0.000 2.549 125 L HA 0.641 4.982 4.340 0.002 0.000 0.259 125 L C -2.000 174.884 176.870 0.023 0.000 0.934 125 L CA -0.557 54.296 54.840 0.021 0.000 0.865 125 L CB 2.170 44.232 42.059 0.005 0.000 1.352 125 L HN 0.701 nan 8.230 nan 0.000 0.410 126 D N 2.693 123.108 120.400 0.025 0.000 2.193 126 D HA 0.404 5.045 4.640 0.002 0.000 0.244 126 D C 0.997 177.243 176.300 -0.090 0.000 1.064 126 D CA 0.342 54.330 54.000 -0.020 0.000 0.845 126 D CB 2.193 43.004 40.800 0.019 0.000 1.148 126 D HN 0.722 nan 8.370 nan 0.000 0.464 127 G N 1.987 110.740 108.800 -0.078 0.000 2.507 127 G HA2 -0.269 3.693 3.960 0.002 0.000 0.221 127 G HA3 -0.269 3.693 3.960 0.002 0.000 0.221 127 G C 1.436 176.247 174.900 -0.149 0.000 1.119 127 G CA 0.959 46.018 45.100 -0.068 0.000 0.751 127 G HN 0.578 nan 8.290 nan 0.000 0.574 128 G N -0.183 108.385 108.800 -0.387 0.000 2.509 128 G HA2 -0.051 3.910 3.960 0.002 0.000 0.218 128 G HA3 -0.051 3.910 3.960 0.002 0.000 0.218 128 G C 1.320 176.006 174.900 -0.356 0.000 1.124 128 G CA 0.923 45.689 45.100 -0.558 0.000 0.776 128 G HN 0.355 nan 8.290 nan 0.000 0.547 129 D N -0.214 120.051 120.400 -0.224 0.000 2.348 129 D HA 0.056 4.697 4.640 0.002 0.000 0.211 129 D C 0.684 177.000 176.300 0.027 0.000 0.998 129 D CA 0.183 54.166 54.000 -0.028 0.000 0.873 129 D CB 0.698 41.530 40.800 0.054 0.000 0.925 129 D HN 0.065 nan 8.370 nan 0.000 0.524 130 V N 2.290 122.225 119.914 0.034 0.000 2.406 130 V HA 0.165 4.286 4.120 0.002 0.000 0.272 130 V C -0.086 176.120 176.094 0.186 0.000 1.043 130 V CA -0.638 61.746 62.300 0.140 0.000 0.915 130 V CB 1.618 33.527 31.823 0.143 0.000 0.988 130 V HN -0.051 nan 8.190 nan 0.000 0.466 131 L N 6.942 128.323 121.223 0.264 0.000 2.295 131 L HA 0.556 4.897 4.340 0.002 0.000 0.281 131 L C -0.794 176.248 176.870 0.287 0.000 1.018 131 L CA -0.165 54.821 54.840 0.242 0.000 0.841 131 L CB 0.852 43.029 42.059 0.197 0.000 1.218 131 L HN 0.517 nan 8.230 nan 0.000 0.424 132 F N 3.271 123.235 119.950 0.023 0.000 2.396 132 F HA 0.425 4.953 4.527 0.001 0.000 0.343 132 F C 1.245 176.965 175.800 -0.132 0.000 1.104 132 F CA 0.247 58.059 58.000 -0.312 0.000 1.161 132 F CB 1.427 40.122 39.000 -0.509 0.000 1.146 132 F HN 0.693 nan 8.300 nan 0.000 0.522 133 T N 1.643 115.622 114.554 -0.958 0.000 3.001 133 T HA 0.535 4.886 4.350 0.002 0.000 0.251 133 T C 0.842 175.127 174.700 -0.692 0.000 1.040 133 T CA 0.164 61.914 62.100 -0.583 0.000 0.985 133 T CB -0.578 68.055 68.868 -0.393 0.000 1.011 133 T HN 1.333 nan 8.240 nan 0.000 0.509 138 F N 2.773 122.905 119.950 0.304 0.000 2.561 138 F HA 0.708 5.236 4.527 0.002 0.000 0.313 138 F C -0.863 175.035 175.800 0.162 0.000 1.126 138 F CA -1.168 56.939 58.000 0.178 0.000 0.918 138 F CB 2.108 41.162 39.000 0.090 0.000 1.199 138 F HN 0.020 nan 8.300 nan 0.000 0.444 139 V N 2.226 122.317 119.914 0.294 0.000 2.448 139 V HA 0.610 4.731 4.120 0.002 0.000 0.295 139 V C 0.320 176.507 176.094 0.155 0.000 1.025 139 V CA -0.945 61.462 62.300 0.178 0.000 0.859 139 V CB 1.554 33.438 31.823 0.101 0.000 0.988 139 V HN 0.904 nan 8.190 nan 0.000 0.431 140 G N 4.610 113.483 108.800 0.122 0.000 2.361 140 G HA2 0.487 4.448 3.960 0.002 0.000 0.260 140 G HA3 0.487 4.448 3.960 0.002 0.000 0.260 140 G C -0.539 174.419 174.900 0.096 0.000 1.261 140 G CA -0.364 44.800 45.100 0.108 0.000 0.897 140 G HN 0.627 nan 8.290 nan 0.000 0.499 141 L N 3.010 124.287 121.223 0.091 0.000 2.257 141 L HA 0.451 4.792 4.340 0.002 0.000 0.290 141 L C 0.671 177.584 176.870 0.071 0.000 1.044 141 L CA -0.363 54.521 54.840 0.074 0.000 0.810 141 L CB 1.074 43.172 42.059 0.065 0.000 1.193 141 L HN 0.754 nan 8.230 nan 0.000 0.425 142 S N 1.342 117.081 115.700 0.066 0.000 2.998 142 S HA 0.543 5.015 4.470 0.002 0.000 0.323 142 S C 0.839 175.463 174.600 0.039 0.000 1.141 142 S CA -0.059 58.176 58.200 0.057 0.000 0.873 142 S CB 1.392 64.635 63.200 0.071 0.000 1.315 142 S HN 0.338 nan 8.310 nan 0.000 0.637 143 K N -0.017 120.396 120.400 0.021 0.000 2.362 143 K HA 0.153 4.474 4.320 0.002 0.000 0.200 143 K C 1.909 178.522 176.600 0.022 0.000 1.046 143 K CA 1.035 57.330 56.287 0.012 0.000 0.952 143 K CB -0.751 31.745 32.500 -0.007 0.000 0.753 143 K HN 0.477 nan 8.250 nan 0.000 0.466 144 R N -0.510 120.015 120.500 0.041 0.000 2.195 144 R HA 0.093 4.434 4.340 0.002 0.000 0.197 144 R C 0.084 176.426 176.300 0.069 0.000 0.990 144 R CA 0.645 56.786 56.100 0.068 0.000 1.048 144 R CB 0.358 30.737 30.300 0.133 0.000 0.997 144 R HN 0.334 nan 8.270 nan 0.000 0.502 145 T N 2.962 117.557 114.554 0.069 0.000 2.833 145 T HA 0.241 4.592 4.350 0.002 0.000 0.297 145 T C -0.254 174.472 174.700 0.044 0.000 1.015 145 T CA -0.900 61.233 62.100 0.056 0.000 0.963 145 T CB 1.370 70.277 68.868 0.064 0.000 0.955 145 T HN 0.188 nan 8.240 nan 0.000 0.449 146 N N 2.050 120.770 118.700 0.032 0.000 2.448 146 N HA 0.397 5.138 4.740 0.002 0.000 0.274 146 N C 1.504 177.029 175.510 0.025 0.000 1.239 146 N CA -0.486 52.580 53.050 0.027 0.000 0.982 146 N CB -0.088 38.411 38.487 0.020 0.000 1.199 146 N HN 0.450 nan 8.380 nan 0.000 0.576 147 Q N -1.281 118.533 119.800 0.024 0.000 2.119 147 Q HA -0.059 4.282 4.340 0.002 0.000 0.201 147 Q C 2.441 178.449 176.000 0.013 0.000 0.972 147 Q CA 2.759 58.576 55.803 0.023 0.000 0.847 147 Q CB -1.467 27.285 28.738 0.024 0.000 0.903 147 Q HN 0.849 nan 8.270 nan 0.000 0.433 148 R N 0.376 120.881 120.500 0.008 0.000 2.148 148 R HA 0.177 4.519 4.340 0.002 0.000 0.227 148 R C 2.675 178.970 176.300 -0.008 0.000 1.103 148 R CA 1.691 57.791 56.100 -0.000 0.000 0.983 148 R CB -1.495 28.804 30.300 -0.001 0.000 0.874 148 R HN 0.725 nan 8.270 nan 0.000 0.451 149 G N 0.083 108.881 108.800 -0.003 0.000 2.394 149 G HA2 0.063 4.024 3.960 0.002 0.000 0.214 149 G HA3 0.063 4.024 3.960 0.002 0.000 0.214 149 G C 1.984 176.872 174.900 -0.019 0.000 1.176 149 G CA 1.046 46.140 45.100 -0.010 0.000 0.786 149 G HN 0.762 nan 8.290 nan 0.000 0.533 150 A N 0.594 123.412 122.820 -0.004 0.000 1.969 150 A HA 0.186 4.507 4.320 0.002 0.000 0.218 150 A C 2.352 179.924 177.584 -0.020 0.000 1.169 150 A CA 2.380 54.413 52.037 -0.007 0.000 0.635 150 A CB -0.732 18.281 19.000 0.022 0.000 0.810 150 A HN 0.535 nan 8.150 nan 0.000 0.445 151 E N 0.041 120.232 120.200 -0.014 0.000 2.106 151 E HA -0.077 4.274 4.350 0.002 0.000 0.192 151 E C 1.807 178.381 176.600 -0.042 0.000 0.984 151 E CA 1.297 57.687 56.400 -0.017 0.000 0.806 151 E CB -0.765 28.930 29.700 -0.008 0.000 0.750 151 E HN 0.703 nan 8.360 nan 0.000 0.458 152 I N -0.244 120.293 120.570 -0.055 0.000 2.315 152 I HA -0.130 4.041 4.170 0.002 0.000 0.248 152 I C 2.726 178.757 176.117 -0.143 0.000 1.117 152 I CA 1.064 62.312 61.300 -0.085 0.000 1.404 152 I CB 0.040 37.996 38.000 -0.073 0.000 1.071 152 I HN 0.327 nan 8.210 nan 0.000 0.419 153 L N 0.752 121.891 121.223 -0.140 0.000 2.046 153 L HA -0.212 4.129 4.340 0.002 0.000 0.208 153 L C 2.675 179.430 176.870 -0.191 0.000 1.077 153 L CA 1.864 56.582 54.840 -0.204 0.000 0.747 153 L CB -0.360 41.607 42.059 -0.152 0.000 0.896 153 L HN 0.207 nan 8.230 nan 0.000 0.432 154 A N -0.201 122.559 122.820 -0.100 0.000 1.908 154 A HA -0.265 4.056 4.320 0.002 0.000 0.218 154 A C 2.120 179.688 177.584 -0.026 0.000 1.181 154 A CA 2.240 54.261 52.037 -0.027 0.000 0.627 154 A CB -1.658 17.343 19.000 0.003 0.000 0.818 154 A HN 0.599 nan 8.150 nan 0.000 0.445 155 D N -1.573 118.787 120.400 -0.066 0.000 2.310 155 D HA 0.033 4.675 4.640 0.002 0.000 0.212 155 D C 1.849 178.077 176.300 -0.118 0.000 0.965 155 D CA 1.736 55.696 54.000 -0.067 0.000 0.879 155 D CB -0.787 39.974 40.800 -0.064 0.000 0.921 155 D HN 0.508 nan 8.370 nan 0.000 0.510 156 T N -0.928 113.480 114.554 -0.244 0.000 2.901 156 T HA 0.190 4.542 4.350 0.002 0.000 0.252 156 T C 0.710 175.177 174.700 -0.389 0.000 1.035 156 T CA 0.241 62.077 62.100 -0.440 0.000 1.142 156 T CB -0.154 68.227 68.868 -0.810 0.000 0.869 156 T HN 0.509 nan 8.240 nan 0.000 0.442 157 F N 1.679 121.646 119.950 0.029 0.000 2.732 157 F HA 0.432 4.961 4.527 0.002 0.000 0.312 157 F C 1.721 177.641 175.800 0.199 0.000 1.240 157 F CA -0.980 57.117 58.000 0.162 0.000 1.211 157 F CB -0.259 38.883 39.000 0.237 0.000 1.331 157 F HN 0.023 nan 8.300 nan 0.000 0.537 158 K N -0.118 120.410 120.400 0.213 0.000 2.228 158 K HA -0.224 4.098 4.320 0.002 0.000 0.205 158 K C 1.268 177.942 176.600 0.123 0.000 1.045 158 K CA 1.986 58.352 56.287 0.132 0.000 0.931 158 K CB -1.643 30.895 32.500 0.064 0.000 0.727 158 K HN 0.645 nan 8.250 nan 0.000 0.458 159 D N -1.375 119.092 120.400 0.111 0.000 2.328 159 D HA 0.378 5.019 4.640 0.002 0.000 0.226 159 D C -0.034 176.088 176.300 -0.297 0.000 1.066 159 D CA -0.061 53.871 54.000 -0.112 0.000 0.861 159 D CB -0.379 40.288 40.800 -0.221 0.000 0.912 159 D HN 0.656 nan 8.370 nan 0.000 0.521 160 Y N -1.246 119.202 120.300 0.247 0.000 2.462 160 Y HA 0.580 5.132 4.550 0.003 0.000 0.346 160 Y C 0.478 176.525 175.900 0.245 0.000 0.976 160 Y CA -1.671 56.593 58.100 0.273 0.000 1.044 160 Y CB 2.215 40.940 38.460 0.442 0.000 1.230 160 Y HN 0.159 nan 8.280 nan 0.000 0.455 161 A N 1.906 124.916 122.820 0.317 0.000 2.445 161 A HA 0.616 4.937 4.320 0.002 0.000 0.242 161 A C -0.835 176.884 177.584 0.225 0.000 1.075 161 A CA -0.213 51.944 52.037 0.201 0.000 0.777 161 A CB 0.142 19.206 19.000 0.106 0.000 1.013 161 A HN 0.531 nan 8.150 nan 0.000 0.493 162 V N 1.815 121.822 119.914 0.154 0.000 2.711 162 V HA 0.501 4.623 4.120 0.002 0.000 0.304 162 V C -0.416 175.737 176.094 0.098 0.000 1.097 162 V CA -0.495 61.892 62.300 0.145 0.000 0.906 162 V CB 2.051 33.952 31.823 0.130 0.000 1.015 162 V HN 0.920 nan 8.190 nan 0.000 0.427 163 S N 2.080 117.845 115.700 0.109 0.000 2.557 163 S HA 0.653 5.124 4.470 0.002 0.000 0.291 163 S C -0.006 174.763 174.600 0.282 0.000 1.116 163 S CA -0.733 57.595 58.200 0.213 0.000 0.992 163 S CB 1.985 65.384 63.200 0.331 0.000 1.028 163 S HN 0.964 nan 8.310 nan 0.000 0.484 164 T N -0.146 114.528 114.554 0.199 0.000 2.910 164 T HA 0.693 5.044 4.350 0.002 0.000 0.293 164 T C -0.233 174.569 174.700 0.170 0.000 1.015 164 T CA -0.581 61.621 62.100 0.171 0.000 1.094 164 T CB 0.505 69.441 68.868 0.113 0.000 0.968 164 T HN 0.351 nan 8.240 nan 0.000 0.521 165 V N 3.436 123.439 119.914 0.148 0.000 2.709 165 V HA 0.512 4.633 4.120 0.002 0.000 0.308 165 V C -2.431 173.725 176.094 0.103 0.000 1.062 165 V CA -2.349 60.018 62.300 0.112 0.000 0.901 165 V CB 1.803 33.682 31.823 0.092 0.000 1.003 165 V HN 0.856 nan 8.190 nan 0.000 0.425 166 P HA 0.272 nan 4.420 nan 0.000 0.271 166 P C -0.542 176.826 177.300 0.115 0.000 1.220 166 P CA 0.230 63.378 63.100 0.080 0.000 0.768 166 P CB 1.452 33.184 31.700 0.053 0.000 0.848 172 H N -0.732 118.306 119.070 -0.054 0.000 2.747 172 H HA 0.650 5.207 4.556 0.002 0.000 0.371 172 H C 0.646 175.828 175.328 -0.243 0.000 1.161 172 H CA -0.505 55.480 56.048 -0.105 0.000 1.167 172 H CB 2.595 32.286 29.762 -0.118 0.000 1.732 172 H HN 0.662 nan 8.280 nan 0.000 0.544 173 L N 1.706 122.866 121.223 -0.105 0.000 1.990 173 L HA -0.154 4.188 4.340 0.002 0.000 0.213 173 L C 1.482 177.898 176.870 -0.756 0.000 1.072 173 L CA 1.936 56.528 54.840 -0.413 0.000 0.755 173 L CB -0.383 41.591 42.059 -0.142 0.000 0.889 173 L HN 0.556 nan 8.230 nan 0.000 0.432 174 K N -0.807 119.381 120.400 -0.354 0.000 2.589 174 K HA 0.022 4.343 4.320 0.002 0.000 0.192 174 K C 1.706 178.151 176.600 -0.258 0.000 1.029 174 K CA 0.600 56.723 56.287 -0.274 0.000 1.031 174 K CB -0.097 32.336 32.500 -0.112 0.000 0.821 174 K HN 0.333 nan 8.250 nan 0.000 0.502 175 S N 0.641 116.127 115.700 -0.356 0.000 2.515 175 S HA -0.064 4.407 4.470 0.002 0.000 0.231 175 S C 0.877 175.447 174.600 -0.051 0.000 0.987 175 S CA 0.674 58.782 58.200 -0.153 0.000 0.936 175 S CB -0.054 63.114 63.200 -0.053 0.000 0.766 175 S HN 0.505 nan 8.310 nan 0.000 0.528 176 F N -0.544 119.426 119.950 0.034 0.000 2.936 176 F HA 0.535 5.063 4.527 0.002 0.000 0.334 176 F C -0.043 175.768 175.800 0.017 0.000 1.170 176 F CA -1.846 56.167 58.000 0.022 0.000 1.104 176 F CB -0.558 38.445 39.000 0.004 0.000 1.216 176 F HN 0.216 nan 8.300 nan 0.000 0.518 177 C N -1.194 118.072 119.300 -0.056 0.000 3.170 177 C HA 0.903 5.365 4.460 0.002 0.000 0.319 177 C C -0.641 174.340 174.990 -0.014 0.000 1.260 177 C CA -0.392 58.638 59.018 0.020 0.000 1.374 177 C CB 1.302 29.066 27.740 0.039 0.000 1.739 177 C HN 0.433 nan 8.230 nan 0.000 0.479 181 G N -0.347 108.213 108.800 -0.400 0.000 2.317 181 G HA2 0.481 4.443 3.960 0.002 0.000 0.293 181 G HA3 0.481 4.443 3.960 0.002 0.000 0.293 181 G C -3.493 171.032 174.900 -0.625 0.000 1.287 181 G CA -0.066 44.439 45.100 -0.991 0.000 0.850 181 G HN 0.147 nan 8.290 nan 0.000 0.515 182 P HA 0.125 nan 4.420 nan 0.000 0.265 182 P C 0.301 177.369 177.300 -0.386 0.000 1.222 182 P CA 0.538 63.334 63.100 -0.506 0.000 0.767 182 P CB 0.198 31.820 31.700 -0.130 0.000 0.801 183 N N -0.216 118.228 118.700 -0.427 0.000 2.713 183 N HA -0.218 4.523 4.740 0.002 0.000 0.251 183 N C -0.424 175.046 175.510 -0.068 0.000 1.117 183 N CA 0.494 53.467 53.050 -0.128 0.000 0.770 183 N CB -0.736 37.687 38.487 -0.106 0.000 1.137 183 N HN 0.365 nan 8.380 nan 0.000 0.566 184 L N 1.707 122.826 121.223 -0.172 0.000 2.295 184 L HA 0.518 4.859 4.340 0.002 0.000 0.281 184 L C -0.289 176.522 176.870 -0.098 0.000 1.018 184 L CA -0.343 54.426 54.840 -0.119 0.000 0.841 184 L CB 0.940 42.910 42.059 -0.148 0.000 1.218 184 L HN 0.013 nan 8.230 nan 0.000 0.424 185 I N 4.901 125.426 120.570 -0.073 0.000 2.331 185 I HA 0.506 4.677 4.170 0.002 0.000 0.292 185 I C 0.471 176.572 176.117 -0.027 0.000 0.998 185 I CA -0.467 60.791 61.300 -0.070 0.000 1.267 185 I CB 1.613 39.538 38.000 -0.124 0.000 1.386 185 I HN 0.719 nan 8.210 nan 0.000 0.476 186 A N 6.549 129.379 122.820 0.016 0.000 2.328 186 A HA 0.869 5.190 4.320 0.002 0.000 0.284 186 A C -0.043 177.574 177.584 0.054 0.000 1.160 186 A CA -0.054 52.011 52.037 0.046 0.000 0.818 186 A CB 0.377 19.459 19.000 0.136 0.000 1.087 186 A HN 0.762 nan 8.150 nan 0.000 0.504 191 E N 0.802 120.948 120.200 -0.091 0.000 2.265 191 E HA 0.122 4.474 4.350 0.002 0.000 0.196 191 E C 2.091 178.613 176.600 -0.129 0.000 0.996 191 E CA 2.176 58.520 56.400 -0.093 0.000 0.832 191 E CB -1.255 28.403 29.700 -0.070 0.000 0.756 191 E HN 1.266 nan 8.360 nan 0.000 0.491 192 S N -0.132 115.465 115.700 -0.171 0.000 2.470 192 S HA 0.535 5.006 4.470 0.002 0.000 0.222 192 S C 2.497 176.845 174.600 -0.420 0.000 1.024 192 S CA 1.204 59.256 58.200 -0.246 0.000 0.931 192 S CB -0.078 62.982 63.200 -0.233 0.000 0.791 192 S HN 0.807 nan 8.310 nan 0.000 0.513 193 A N 0.683 123.252 122.820 -0.419 0.000 1.877 193 A HA 0.093 4.414 4.320 0.002 0.000 0.216 193 A C 2.496 179.908 177.584 -0.287 0.000 1.186 193 A CA 2.474 54.211 52.037 -0.501 0.000 0.620 193 A CB -1.329 17.534 19.000 -0.228 0.000 0.822 193 A HN 0.775 nan 8.150 nan 0.000 0.443 194 Q N -1.233 118.460 119.800 -0.179 0.000 2.170 194 Q HA -0.130 4.212 4.340 0.002 0.000 0.203 194 Q C 2.302 178.234 176.000 -0.113 0.000 0.976 194 Q CA 3.080 58.814 55.803 -0.115 0.000 0.858 194 Q CB -1.378 27.308 28.738 -0.087 0.000 0.907 194 Q HN 0.924 nan 8.270 nan 0.000 0.433 195 K N 0.469 120.785 120.400 -0.140 0.000 2.025 195 K HA 0.345 4.666 4.320 0.002 0.000 0.207 195 K C 2.616 179.149 176.600 -0.111 0.000 1.049 195 K CA 1.760 57.979 56.287 -0.114 0.000 0.933 195 K CB -1.243 31.188 32.500 -0.116 0.000 0.714 195 K HN 1.033 nan 8.250 nan 0.000 0.438 196 A N 0.196 122.917 122.820 -0.166 0.000 2.070 196 A HA 0.107 4.429 4.320 0.002 0.000 0.220 196 A C 2.317 179.859 177.584 -0.069 0.000 1.159 196 A CA 1.612 53.596 52.037 -0.088 0.000 0.656 196 A CB -0.329 18.627 19.000 -0.074 0.000 0.800 196 A HN 0.463 nan 8.150 nan 0.000 0.453 197 L N -0.452 120.719 121.223 -0.087 0.000 2.131 197 L HA 0.043 4.384 4.340 0.002 0.000 0.206 197 L C 2.748 179.558 176.870 -0.100 0.000 1.087 197 L CA 2.517 57.299 54.840 -0.097 0.000 0.767 197 L CB -0.709 41.311 42.059 -0.065 0.000 0.917 197 L HN 0.363 nan 8.230 nan 0.000 0.441 198 K N 0.063 120.419 120.400 -0.074 0.000 2.097 198 K HA 0.135 4.456 4.320 0.002 0.000 0.205 198 K C 1.450 178.025 176.600 -0.042 0.000 1.050 198 K CA 1.531 57.790 56.287 -0.047 0.000 0.938 198 K CB -1.980 30.496 32.500 -0.040 0.000 0.718 198 K HN 0.453 nan 8.250 nan 0.000 0.442 208 Y N 0.195 120.479 120.300 -0.027 0.000 2.385 208 Y HA 0.459 5.010 4.550 0.002 0.000 0.346 208 Y C 1.456 177.322 175.900 -0.056 0.000 1.270 208 Y CA 1.098 59.166 58.100 -0.053 0.000 1.472 208 Y CB 0.759 39.193 38.460 -0.044 0.000 1.354 208 Y HN 0.641 nan 8.280 nan 0.000 0.611 209 D N -0.436 120.022 120.400 0.097 0.000 2.217 209 D HA 0.692 5.334 4.640 0.002 0.000 0.248 209 D C -0.480 175.821 176.300 0.003 0.000 1.008 209 D CA -0.480 53.533 54.000 0.022 0.000 0.914 209 D CB 1.088 41.877 40.800 -0.018 0.000 1.182 209 D HN 0.723 nan 8.370 nan 0.000 0.451 210 K N -0.978 119.411 120.400 -0.018 0.000 2.221 210 K HA 0.886 5.208 4.320 0.002 0.000 0.258 210 K C -0.324 176.240 176.600 -0.059 0.000 0.944 210 K CA -0.025 56.242 56.287 -0.034 0.000 0.823 210 K CB 0.943 33.425 32.500 -0.030 0.000 1.113 210 K HN 1.864 nan 8.250 nan 0.000 0.431 211 L N 1.531 122.713 121.223 -0.068 0.000 2.318 211 L HA 0.754 5.095 4.340 0.002 0.000 0.277 211 L C 0.243 177.040 176.870 -0.121 0.000 1.008 211 L CA -0.730 54.043 54.840 -0.112 0.000 0.846 211 L CB 0.541 42.530 42.059 -0.117 0.000 1.220 211 L HN 0.768 nan 8.230 nan 0.000 0.423 212 T N 3.444 117.918 114.554 -0.135 0.000 2.753 212 T HA 0.694 5.045 4.350 0.002 0.000 0.297 212 T C 0.333 174.944 174.700 -0.150 0.000 0.981 212 T CA 0.241 62.275 62.100 -0.110 0.000 0.956 212 T CB 0.944 69.766 68.868 -0.077 0.000 0.936 212 T HN 1.340 nan 8.240 nan 0.000 0.463 213 V N 5.470 125.306 119.914 -0.131 0.000 2.439 213 V HA 0.460 4.581 4.120 0.002 0.000 0.282 213 V C -1.347 174.719 176.094 -0.046 0.000 1.039 213 V CA -2.284 59.938 62.300 -0.129 0.000 0.913 213 V CB 0.897 32.668 31.823 -0.086 0.000 0.983 213 V HN 0.469 nan 8.190 nan 0.000 0.460 214 P HA -0.009 nan 4.420 nan 0.000 0.217 214 P C 0.551 177.855 177.300 0.007 0.000 1.148 214 P CA 1.939 65.029 63.100 -0.017 0.000 0.828 214 P CB -0.071 31.620 31.700 -0.014 0.000 0.783 215 D N -0.771 119.647 120.400 0.031 0.000 2.233 215 D HA 0.129 4.770 4.640 0.002 0.000 0.240 215 D C 0.570 176.914 176.300 0.074 0.000 1.074 215 D CA -0.563 53.467 54.000 0.050 0.000 0.838 215 D CB 0.218 41.056 40.800 0.063 0.000 1.124 215 D HN -0.088 nan 8.370 nan 0.000 0.475 216 D N 0.931 121.377 120.400 0.077 0.000 2.190 216 D HA -0.156 4.485 4.640 0.002 0.000 0.200 216 D C 2.595 178.983 176.300 0.147 0.000 0.992 216 D CA 1.779 55.857 54.000 0.129 0.000 0.854 216 D CB -0.332 40.556 40.800 0.146 0.000 0.936 216 D HN 0.733 nan 8.370 nan 0.000 0.462 217 I N 0.634 121.272 120.570 0.113 0.000 2.315 217 I HA 0.086 4.257 4.170 0.002 0.000 0.248 217 I C 2.266 178.454 176.117 0.118 0.000 1.117 217 I CA 1.924 63.284 61.300 0.101 0.000 1.404 217 I CB -1.335 36.710 38.000 0.076 0.000 1.071 217 I HN 0.177 nan 8.210 nan 0.000 0.419 218 A N -0.000 122.905 122.820 0.142 0.000 2.259 218 A HA 0.553 4.874 4.320 0.002 0.000 0.208 218 A C 2.252 180.005 177.584 0.280 0.000 1.201 218 A CA 0.974 53.136 52.037 0.209 0.000 0.824 218 A CB -0.724 18.417 19.000 0.236 0.000 0.838 218 A HN 1.325 nan 8.150 nan 0.000 0.485 219 A N -0.200 122.742 122.820 0.204 0.000 2.218 219 A HA 0.081 4.402 4.320 0.002 0.000 0.209 219 A C 0.956 178.645 177.584 0.175 0.000 1.168 219 A CA -0.067 52.094 52.037 0.206 0.000 0.804 219 A CB -0.248 18.848 19.000 0.159 0.000 0.834 219 A HN 0.464 nan 8.150 nan 0.000 0.482 220 N N 0.953 119.737 118.700 0.141 0.000 2.414 220 N HA 0.365 5.106 4.740 0.002 0.000 0.256 220 N C -0.602 174.970 175.510 0.103 0.000 1.029 220 N CA 0.351 53.461 53.050 0.100 0.000 0.948 220 N CB 0.946 39.473 38.487 0.066 0.000 1.102 220 N HN 0.527 nan 8.380 nan 0.000 0.496 221 C N 2.340 121.699 119.300 0.098 0.000 3.323 221 C HA 0.660 5.122 4.460 0.002 0.000 0.324 221 C C -0.475 174.575 174.990 0.100 0.000 1.428 221 C CA -1.062 57.997 59.018 0.069 0.000 1.368 221 C CB 0.335 28.070 27.740 -0.008 0.000 1.731 221 C HN 0.571 nan 8.230 nan 0.000 0.455 222 I N 1.682 122.306 120.570 0.089 0.000 2.355 222 I HA 0.324 4.495 4.170 0.002 0.000 0.288 222 I C -1.023 175.164 176.117 0.115 0.000 0.999 222 I CA -0.276 61.079 61.300 0.091 0.000 1.163 222 I CB 1.103 39.124 38.000 0.036 0.000 1.316 222 I HN 0.759 nan 8.210 nan 0.000 0.454 223 Y N 7.881 128.218 120.300 0.062 0.000 2.326 223 Y HA 0.678 5.229 4.550 0.003 0.000 0.337 223 Y C -1.294 174.618 175.900 0.021 0.000 1.023 223 Y CA -0.457 57.699 58.100 0.094 0.000 1.143 223 Y CB 0.872 39.445 38.460 0.189 0.000 1.183 223 Y HN 0.405 nan 8.280 nan 0.000 0.485 224 L N 6.311 127.002 121.223 -0.886 0.000 2.381 224 L HA 0.391 4.733 4.340 0.002 0.000 0.268 224 L C -0.625 175.668 176.870 -0.962 0.000 0.997 224 L CA -0.887 53.493 54.840 -0.766 0.000 0.818 224 L CB 1.816 43.652 42.059 -0.372 0.000 1.310 224 L HN 0.661 nan 8.230 nan 0.000 0.416 225 N N 3.659 122.005 118.700 -0.591 0.000 2.426 225 N HA 0.320 5.061 4.740 0.002 0.000 0.257 225 N C -1.307 174.070 175.510 -0.221 0.000 1.002 225 N CA -0.397 52.470 53.050 -0.305 0.000 0.942 225 N CB 1.015 39.439 38.487 -0.106 0.000 1.112 225 N HN 0.355 nan 8.380 nan 0.000 0.499 226 I N 4.748 125.204 120.570 -0.190 0.000 2.354 226 I HA 0.360 4.531 4.170 0.002 0.000 0.292 226 I C -2.029 174.023 176.117 -0.108 0.000 0.989 226 I CA -2.602 58.613 61.300 -0.143 0.000 1.188 226 I CB 1.179 39.099 38.000 -0.134 0.000 1.342 226 I HN 0.294 nan 8.210 nan 0.000 0.457 227 P HA -0.004 nan 4.420 nan 0.000 0.255 227 P C 0.223 177.489 177.300 -0.057 0.000 1.161 227 P CA 0.741 63.805 63.100 -0.061 0.000 0.768 227 P CB 0.140 31.810 31.700 -0.049 0.000 0.746 228 N N 0.222 118.891 118.700 -0.051 0.000 2.936 228 N HA -0.242 4.499 4.740 0.002 0.000 0.236 228 N C 0.982 176.462 175.510 -0.051 0.000 0.930 228 N CA 2.067 55.091 53.050 -0.044 0.000 0.966 228 N CB -1.390 37.078 38.487 -0.032 0.000 1.090 228 N HN 0.547 nan 8.380 nan 0.000 0.592 229 K N 0.682 121.041 120.400 -0.069 0.000 2.387 229 K HA 0.522 4.843 4.320 0.002 0.000 0.197 229 K C 1.324 177.865 176.600 -0.098 0.000 1.127 229 K CA 2.204 58.449 56.287 -0.070 0.000 0.950 229 K CB -0.092 32.368 32.500 -0.066 0.000 1.017 229 K HN 0.921 nan 8.250 nan 0.000 0.519 230 G N 0.351 109.065 108.800 -0.142 0.000 2.481 230 G HA2 -0.170 3.792 3.960 0.002 0.000 0.230 230 G HA3 -0.170 3.792 3.960 0.002 0.000 0.230 230 G C -0.535 174.223 174.900 -0.236 0.000 1.210 230 G CA -0.089 44.863 45.100 -0.247 0.000 0.936 230 G HN 0.767 nan 8.290 nan 0.000 0.583 231 H N 0.202 119.213 119.070 -0.097 0.000 2.929 231 H HA 0.439 4.996 4.556 0.002 0.000 0.317 231 H C 0.242 175.498 175.328 -0.121 0.000 1.031 231 H CA 0.795 56.778 56.048 -0.110 0.000 1.466 231 H CB 0.678 30.086 29.762 -0.590 0.000 1.482 231 H HN 0.522 nan 8.280 nan 0.000 0.561 232 V N 5.292 125.190 119.914 -0.026 0.000 2.709 232 V HA 0.273 4.394 4.120 0.002 0.000 0.308 232 V C -0.331 175.811 176.094 0.081 0.000 1.062 232 V CA -0.776 61.530 62.300 0.010 0.000 0.901 232 V CB 2.538 34.303 31.823 -0.097 0.000 1.003 232 V HN 0.451 nan 8.190 nan 0.000 0.425 233 L N 5.002 126.329 121.223 0.173 0.000 2.439 233 L HA 0.657 4.999 4.340 0.002 0.000 0.270 233 L C -1.364 175.576 176.870 0.117 0.000 0.972 233 L CA -0.257 54.686 54.840 0.173 0.000 0.836 233 L CB 1.739 43.929 42.059 0.218 0.000 1.255 233 L HN 0.491 nan 8.230 nan 0.000 0.404 234 L N 5.913 127.166 121.223 0.049 0.000 2.265 234 L HA 0.517 4.858 4.340 0.002 0.000 0.288 234 L C 0.048 176.918 176.870 -0.000 0.000 1.058 234 L CA -0.163 54.682 54.840 0.008 0.000 0.809 234 L CB 0.547 42.586 42.059 -0.033 0.000 1.179 234 L HN 0.590 nan 8.230 nan 0.000 0.429 235 H N 1.938 120.891 119.070 -0.194 0.000 2.894 235 H HA 0.590 5.148 4.556 0.005 0.000 0.368 235 H C -0.583 174.672 175.328 -0.122 0.000 1.181 235 H CA -1.237 54.625 56.048 -0.309 0.000 1.146 235 H CB 0.939 30.208 29.762 -0.821 0.000 1.839 235 H HN 0.280 nan 8.280 nan 0.000 0.557 236 R N 0.970 121.435 120.500 -0.059 0.000 2.522 236 R HA 0.163 4.504 4.340 0.002 0.000 0.284 236 R C 0.636 176.898 176.300 -0.064 0.000 1.032 236 R CA 0.518 56.602 56.100 -0.027 0.000 1.049 236 R CB -0.606 29.738 30.300 0.074 0.000 0.956 236 R HN 0.933 nan 8.270 nan 0.000 0.422 237 T N 3.097 117.603 114.554 -0.080 0.000 2.939 237 T HA 0.106 4.457 4.350 0.002 0.000 0.319 237 T C -1.211 173.495 174.700 0.010 0.000 1.082 237 T CA -0.818 61.242 62.100 -0.067 0.000 1.133 237 T CB 0.120 68.966 68.868 -0.037 0.000 1.019 237 T HN 0.227 nan 8.240 nan 0.000 0.548 238 P HA 0.230 nan 4.420 nan 0.000 0.233 238 P C 0.800 178.125 177.300 0.042 0.000 1.167 238 P CA 0.991 64.126 63.100 0.059 0.000 0.770 238 P CB -0.133 31.607 31.700 0.066 0.000 0.837 243 E N 0.344 120.576 120.200 0.053 0.000 2.230 243 E HA 0.064 4.415 4.350 0.002 0.000 0.192 243 E C 1.792 178.410 176.600 0.030 0.000 0.987 243 E CA 1.855 58.275 56.400 0.034 0.000 0.841 243 E CB -0.787 28.925 29.700 0.020 0.000 0.783 243 E HN 0.381 nan 8.360 nan 0.000 0.481 244 S N 0.043 115.781 115.700 0.062 0.000 2.458 244 S HA 0.291 4.763 4.470 0.002 0.000 0.223 244 S C 2.441 177.122 174.600 0.135 0.000 1.019 244 S CA 0.501 58.731 58.200 0.049 0.000 0.937 244 S CB 0.318 63.588 63.200 0.115 0.000 0.788 244 S HN 0.707 nan 8.310 nan 0.000 0.511 245 A N 1.679 124.640 122.820 0.235 0.000 2.178 245 A HA 0.036 4.357 4.320 0.002 0.000 0.218 245 A C 2.105 179.783 177.584 0.157 0.000 1.157 245 A CA 1.694 53.910 52.037 0.298 0.000 0.689 245 A CB -0.834 18.323 19.000 0.261 0.000 0.787 245 A HN 0.516 nan 8.150 nan 0.000 0.465 246 K N -0.717 119.727 120.400 0.074 0.000 2.167 246 K HA 0.180 4.501 4.320 0.002 0.000 0.203 246 K C 1.843 178.427 176.600 -0.027 0.000 1.052 246 K CA 1.392 57.694 56.287 0.025 0.000 0.956 246 K CB -1.103 31.402 32.500 0.008 0.000 0.735 246 K HN 0.369 nan 8.250 nan 0.000 0.451 247 V N -0.390 119.466 119.914 -0.096 0.000 2.488 247 V HA -0.112 4.009 4.120 0.002 0.000 0.246 247 V C 2.277 178.212 176.094 -0.265 0.000 1.046 247 V CA 1.001 63.170 62.300 -0.218 0.000 1.053 247 V CB -0.777 30.835 31.823 -0.351 0.000 0.679 247 V HN 0.617 nan 8.190 nan 0.000 0.458 248 Y N 1.140 121.353 120.300 -0.146 0.000 2.337 248 Y HA -0.039 4.513 4.550 0.003 0.000 0.293 248 Y C 2.859 178.616 175.900 -0.238 0.000 1.123 248 Y CA 1.139 59.067 58.100 -0.287 0.000 1.201 248 Y CB -0.491 37.607 38.460 -0.605 0.000 1.011 248 Y HN 0.342 nan 8.280 nan 0.000 0.545 249 E N 1.376 121.584 120.200 0.014 0.000 2.171 249 E HA -0.279 4.072 4.350 0.002 0.000 0.197 249 E C 1.998 178.605 176.600 0.011 0.000 0.997 249 E CA 2.026 58.443 56.400 0.029 0.000 0.810 249 E CB -1.155 28.575 29.700 0.051 0.000 0.738 249 E HN 0.573 nan 8.360 nan 0.000 0.467 250 K N 0.202 120.591 120.400 -0.019 0.000 2.280 250 K HA 0.227 4.548 4.320 0.002 0.000 0.202 250 K C 1.553 178.145 176.600 -0.013 0.000 1.047 250 K CA 1.063 57.336 56.287 -0.022 0.000 0.942 250 K CB -0.749 31.721 32.500 -0.051 0.000 0.739 250 K HN 0.522 nan 8.250 nan 0.000 0.457 251 L N 1.915 123.121 121.223 -0.028 0.000 2.451 251 L HA 0.120 4.462 4.340 0.002 0.000 0.272 251 L C 2.269 179.207 176.870 0.114 0.000 1.258 251 L CA -0.045 54.791 54.840 -0.008 0.000 1.132 251 L CB -0.009 41.918 42.059 -0.221 0.000 1.361 251 L HN 0.488 nan 8.230 nan 0.000 0.438 252 K N 0.909 121.374 120.400 0.108 0.000 2.288 252 K HA -0.083 4.238 4.320 0.002 0.000 0.201 252 K C 1.376 178.063 176.600 0.144 0.000 1.048 252 K CA 1.505 57.856 56.287 0.107 0.000 0.956 252 K CB -1.013 31.530 32.500 0.072 0.000 0.746 252 K HN 0.728 nan 8.250 nan 0.000 0.461 253 D N -0.129 120.397 120.400 0.210 0.000 2.328 253 D HA 0.261 4.902 4.640 0.002 0.000 0.221 253 D C 0.457 176.894 176.300 0.229 0.000 1.072 253 D CA -0.168 53.959 54.000 0.211 0.000 0.850 253 D CB -0.233 40.704 40.800 0.228 0.000 0.922 253 D HN 0.742 nan 8.370 nan 0.000 0.516 257 I N 4.029 124.703 120.570 0.173 0.000 2.382 257 I HA 0.380 4.551 4.170 0.002 0.000 0.285 257 I C -2.311 173.693 176.117 -0.188 0.000 1.007 257 I CA -1.785 59.524 61.300 0.015 0.000 1.142 257 I CB 1.973 39.962 38.000 -0.019 0.000 1.289 257 I HN 0.229 nan 8.210 nan 0.000 0.453 258 P HA 0.158 nan 4.420 nan 0.000 0.276 258 P C -0.672 176.486 177.300 -0.236 0.000 1.253 258 P CA -0.106 62.696 63.100 -0.496 0.000 0.766 258 P CB 0.880 32.404 31.700 -0.293 0.000 0.845 259 V N 2.519 122.310 119.914 -0.204 0.000 2.495 259 V HA 0.633 4.754 4.120 0.002 0.000 0.298 259 V C 0.900 176.978 176.094 -0.027 0.000 1.031 259 V CA -0.322 61.942 62.300 -0.061 0.000 0.871 259 V CB 1.035 32.869 31.823 0.018 0.000 0.988 259 V HN 0.645 nan 8.190 nan 0.000 0.432 263 E N 1.735 121.958 120.200 0.038 0.000 2.158 263 E HA 0.168 4.519 4.350 0.002 0.000 0.191 263 E C 1.720 178.355 176.600 0.059 0.000 0.982 263 E CA 0.684 57.107 56.400 0.038 0.000 0.823 263 E CB -0.105 29.611 29.700 0.028 0.000 0.766 263 E HN 0.492 nan 8.360 nan 0.000 0.468 264 L N 0.465 121.736 121.223 0.080 0.000 2.270 264 L HA -0.010 4.331 4.340 0.002 0.000 0.210 264 L C 2.459 179.407 176.870 0.131 0.000 1.104 264 L CA 0.463 55.396 54.840 0.155 0.000 0.804 264 L CB -0.177 42.005 42.059 0.205 0.000 0.937 264 L HN 0.114 nan 8.230 nan 0.000 0.450 265 E N 1.216 121.459 120.200 0.073 0.000 2.097 265 E HA -0.279 4.072 4.350 0.002 0.000 0.196 265 E C 1.878 178.493 176.600 0.025 0.000 1.000 265 E CA 1.486 57.908 56.400 0.038 0.000 0.804 265 E CB 0.127 29.847 29.700 0.034 0.000 0.740 265 E HN 0.405 nan 8.360 nan 0.000 0.454 266 K N -0.075 120.346 120.400 0.035 0.000 2.360 266 K HA -0.119 4.203 4.320 0.002 0.000 0.201 266 K C 1.470 178.084 176.600 0.024 0.000 1.046 266 K CA 1.234 57.536 56.287 0.025 0.000 0.940 266 K CB 0.097 32.614 32.500 0.027 0.000 0.748 266 K HN 0.191 nan 8.250 nan 0.000 0.465 267 V N -2.464 117.477 119.914 0.045 0.000 2.940 267 V HA 0.196 4.318 4.120 0.002 0.000 0.366 267 V C -0.845 175.209 176.094 -0.067 0.000 1.353 267 V CA -0.608 61.715 62.300 0.038 0.000 1.232 267 V CB -0.231 31.671 31.823 0.132 0.000 1.278 267 V HN 0.156 nan 8.190 nan 0.000 0.546 268 D N 0.051 120.395 120.400 -0.093 0.000 2.945 268 D HA -0.133 4.508 4.640 0.002 0.000 0.225 268 D C 0.734 176.843 176.300 -0.317 0.000 1.158 268 D CA 1.540 55.437 54.000 -0.172 0.000 0.805 268 D CB -1.308 39.377 40.800 -0.192 0.000 1.098 268 D HN 0.911 nan 8.370 nan 0.000 0.426 269 G N 0.043 108.675 108.800 -0.279 0.000 2.322 269 G HA2 0.593 4.554 3.960 0.002 0.000 0.309 269 G HA3 0.593 4.554 3.960 0.002 0.000 0.309 269 G C 0.393 175.290 174.900 -0.006 0.000 1.121 269 G CA -0.540 44.390 45.100 -0.283 0.000 0.886 269 G HN 0.128 nan 8.290 nan 0.000 0.447 270 L N 1.542 122.761 121.223 -0.007 0.000 2.391 270 L HA 0.451 4.792 4.340 0.002 0.000 0.266 270 L C 1.593 178.499 176.870 0.060 0.000 1.035 270 L CA -1.059 53.801 54.840 0.034 0.000 0.877 270 L CB 0.941 43.014 42.059 0.024 0.000 1.504 270 L HN 0.389 nan 8.230 nan 0.000 0.503 271 L N -0.123 121.150 121.223 0.082 0.000 2.017 271 L HA -0.166 4.175 4.340 0.002 0.000 0.208 271 L C 2.607 179.597 176.870 0.200 0.000 1.073 271 L CA 1.981 56.910 54.840 0.149 0.000 0.745 271 L CB -0.560 41.601 42.059 0.169 0.000 0.894 271 L HN 0.933 nan 8.230 nan 0.000 0.432 272 T N -4.304 110.336 114.554 0.143 0.000 3.007 272 T HA -0.158 4.193 4.350 0.002 0.000 0.270 272 T C 1.847 176.632 174.700 0.141 0.000 1.107 272 T CA 0.936 63.121 62.100 0.142 0.000 1.118 272 T CB -0.883 68.037 68.868 0.088 0.000 0.889 272 T HN 0.327 nan 8.240 nan 0.000 0.506 273 C N 0.690 120.064 119.300 0.124 0.000 2.435 273 C HA 0.078 4.540 4.460 0.002 0.000 0.279 273 C C 2.840 177.966 174.990 0.227 0.000 1.321 273 C CA -0.130 58.982 59.018 0.156 0.000 1.752 273 C CB -1.339 26.495 27.740 0.156 0.000 1.959 273 C HN 0.672 nan 8.230 nan 0.000 0.500 274 C N 1.401 120.788 119.300 0.145 0.000 2.697 274 C HA 0.207 4.668 4.460 0.002 0.000 0.267 274 C C 1.148 176.287 174.990 0.248 0.000 1.278 274 C CA -0.053 59.019 59.018 0.090 0.000 1.708 274 C CB -2.066 25.504 27.740 -0.285 0.000 1.860 274 C HN 0.753 nan 8.230 nan 0.000 0.589 275 S N -0.789 115.076 115.700 0.275 0.000 2.549 275 S HA 0.714 5.185 4.470 0.002 0.000 0.280 275 S C -1.181 173.499 174.600 0.133 0.000 1.109 275 S CA -0.499 57.835 58.200 0.223 0.000 0.905 275 S CB 1.646 64.980 63.200 0.223 0.000 1.081 275 S HN -0.073 nan 8.310 nan 0.000 0.477 276 V N 3.118 123.089 119.914 0.095 0.000 2.347 276 V HA 0.410 4.531 4.120 0.002 0.000 0.280 276 V C -0.497 175.622 176.094 0.041 0.000 1.021 276 V CA -0.562 61.774 62.300 0.060 0.000 0.847 276 V CB 0.782 32.636 31.823 0.052 0.000 0.990 276 V HN 0.819 nan 8.190 nan 0.000 0.444 277 L N 6.488 127.723 121.223 0.020 0.000 2.307 277 L HA 0.669 5.010 4.340 0.002 0.000 0.282 277 L C -0.569 176.292 176.870 -0.016 0.000 1.051 277 L CA -0.328 54.512 54.840 -0.001 0.000 0.804 277 L CB 1.515 43.557 42.059 -0.027 0.000 1.197 277 L HN 0.458 nan 8.230 nan 0.000 0.431 278 I N 2.296 122.865 120.570 -0.001 0.000 2.656 278 I HA 0.266 4.437 4.170 0.002 0.000 0.292 278 I C -0.722 175.400 176.117 0.009 0.000 1.144 278 I CA -0.419 60.872 61.300 -0.016 0.000 1.038 278 I CB 2.283 40.262 38.000 -0.034 0.000 1.244 278 I HN 0.456 nan 8.210 nan 0.000 0.420 279 N N 4.330 123.021 118.700 -0.014 0.000 2.621 279 N HA 0.288 5.029 4.740 0.002 0.000 0.237 279 N C -0.767 174.745 175.510 0.004 0.000 0.997 279 N CA -0.238 52.818 53.050 0.009 0.000 0.918 279 N CB 0.860 39.343 38.487 -0.007 0.000 1.122 279 N HN 0.274 nan 8.380 nan 0.000 0.510 280 K N 0.000 120.409 120.400 0.015 0.000 2.780 280 K HA 0.000 4.321 4.320 0.002 0.000 0.191 280 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 280 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543