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 2vpi_1_B DATA FIRST_RESID 24 DATA SEQUENCE MEGAVVILDA GAQYGKVIDR RVRELFVQSE IFPLETPAFA IKEQGFRAII DATA SEQUENCE ISGXXXXXXX XXXPWFDPAI FTIGKPVLGI CYGMQMMNKV FGGTVHKKSV DATA SEQUENCE REDGVFNISV DNTCSLFRGL QKEEVVLLTH GDSVDKVADG FKVVARSGNI DATA SEQUENCE VAGIANESKK LYGAQFHPEV GLTENGKVIL KNFLYDIAGC SGTFTV 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.089 176.300 -0.352 0.000 1.140 24 M CA 0.000 55.034 55.300 -0.443 0.000 0.988 24 M CB 0.000 32.478 32.600 -0.204 0.000 1.302 25 E N 0.242 120.336 120.200 -0.178 0.000 2.392 25 E HA 0.408 4.756 4.350 -0.004 0.000 0.264 25 E C 0.923 177.496 176.600 -0.046 0.000 1.024 25 E CA 1.334 57.678 56.400 -0.094 0.000 0.903 25 E CB 0.265 29.930 29.700 -0.057 0.000 0.963 25 E HN 0.886 nan 8.360 nan 0.000 0.432 26 G N 1.569 110.364 108.800 -0.008 0.000 2.184 26 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.264 26 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.264 26 G C 0.288 175.227 174.900 0.065 0.000 0.975 26 G CA 0.183 45.297 45.100 0.025 0.000 0.642 26 G HN 0.753 nan 8.290 nan 0.000 0.536 27 A N -0.860 122.010 122.820 0.084 0.000 2.256 27 A HA 0.871 5.189 4.320 -0.004 0.000 0.318 27 A C 0.050 177.810 177.584 0.294 0.000 1.103 27 A CA 0.052 52.196 52.037 0.179 0.000 0.860 27 A CB 1.692 20.795 19.000 0.173 0.000 1.182 27 A HN 1.145 nan 8.150 nan 0.000 0.501 28 V N 0.594 120.652 119.914 0.240 0.000 2.495 28 V HA 0.474 4.592 4.120 -0.004 0.000 0.298 28 V C -0.171 175.862 176.094 -0.100 0.000 1.031 28 V CA -0.639 61.730 62.300 0.114 0.000 0.871 28 V CB 1.339 33.227 31.823 0.107 0.000 0.988 28 V HN 0.728 nan 8.190 nan 0.000 0.432 29 V N 6.707 126.328 119.914 -0.489 0.000 2.481 29 V HA 0.578 4.695 4.120 -0.004 0.000 0.286 29 V C -0.365 175.512 176.094 -0.360 0.000 1.042 29 V CA -0.270 61.534 62.300 -0.827 0.000 0.928 29 V CB 1.471 32.229 31.823 -1.774 0.000 0.986 29 V HN 0.750 nan 8.190 nan 0.000 0.462 30 I N 7.472 127.906 120.570 -0.227 0.000 2.382 30 I HA 0.414 4.582 4.170 -0.004 0.000 0.286 30 I C -0.718 175.368 176.117 -0.052 0.000 1.002 30 I CA -0.330 60.914 61.300 -0.093 0.000 1.135 30 I CB 1.496 39.483 38.000 -0.021 0.000 1.288 30 I HN 0.373 nan 8.210 nan 0.000 0.448 31 L N 5.956 127.142 121.223 -0.061 0.000 2.318 31 L HA 0.497 4.835 4.340 -0.004 0.000 0.277 31 L C -0.971 175.889 176.870 -0.017 0.000 1.008 31 L CA -0.377 54.449 54.840 -0.024 0.000 0.846 31 L CB 1.242 43.272 42.059 -0.049 0.000 1.220 31 L HN 0.490 nan 8.230 nan 0.000 0.423 32 D N 2.139 122.538 120.400 -0.002 0.000 2.593 32 D HA 0.491 5.128 4.640 -0.004 0.000 0.251 32 D C 0.347 176.605 176.300 -0.071 0.000 1.140 32 D CA -0.382 53.604 54.000 -0.022 0.000 0.855 32 D CB 2.377 43.168 40.800 -0.014 0.000 1.267 32 D HN 0.485 nan 8.370 nan 0.000 0.532 33 A N 2.915 125.683 122.820 -0.086 0.000 2.178 33 A HA 0.430 4.748 4.320 -0.004 0.000 0.211 33 A C 1.242 178.665 177.584 -0.268 0.000 1.157 33 A CA 0.558 52.486 52.037 -0.182 0.000 0.780 33 A CB -0.208 18.644 19.000 -0.246 0.000 0.828 33 A HN 0.520 nan 8.150 nan 0.000 0.476 34 G N -2.226 106.442 108.800 -0.220 0.000 2.621 34 G HA2 0.409 4.366 3.960 -0.004 0.000 0.271 34 G HA3 0.409 4.366 3.960 -0.004 0.000 0.271 34 G C 1.100 175.796 174.900 -0.340 0.000 1.236 34 G CA 0.083 45.048 45.100 -0.224 0.000 0.958 34 G HN 0.553 nan 8.290 nan 0.000 0.512 35 A N -1.258 121.427 122.820 -0.225 0.000 2.121 35 A HA 0.004 4.322 4.320 -0.004 0.000 0.218 35 A C 2.070 179.651 177.584 -0.006 0.000 1.154 35 A CA 1.265 53.205 52.037 -0.162 0.000 0.679 35 A CB -0.109 18.866 19.000 -0.043 0.000 0.795 35 A HN 0.432 nan 8.150 nan 0.000 0.458 36 Q N -1.903 117.892 119.800 -0.007 0.000 2.319 36 Q HA 0.090 4.428 4.340 -0.004 0.000 0.202 36 Q C -0.767 175.387 176.000 0.257 0.000 0.896 36 Q CA -0.117 55.769 55.803 0.139 0.000 0.942 36 Q CB -0.122 28.649 28.738 0.056 0.000 1.083 36 Q HN 0.697 nan 8.270 nan 0.000 0.510 37 Y N 0.390 120.687 120.300 -0.004 0.000 3.168 37 Y HA -0.246 4.301 4.550 -0.004 0.000 0.207 37 Y C 1.303 177.209 175.900 0.011 0.000 1.280 37 Y CA 0.936 59.037 58.100 0.002 0.000 1.235 37 Y CB -2.134 36.327 38.460 0.001 0.000 1.370 37 Y HN 0.346 nan 8.280 nan 0.000 0.537 38 G N -1.326 107.529 108.800 0.091 0.000 2.176 38 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.253 38 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.253 38 G C 1.206 176.145 174.900 0.065 0.000 0.979 38 G CA 0.546 45.688 45.100 0.069 0.000 0.641 38 G HN 0.503 nan 8.290 nan 0.000 0.530 39 K N -0.087 120.359 120.400 0.077 0.000 2.103 39 K HA 0.218 4.536 4.320 -0.004 0.000 0.204 39 K C 2.523 179.146 176.600 0.039 0.000 1.052 39 K CA 1.358 57.681 56.287 0.059 0.000 0.945 39 K CB -0.067 32.471 32.500 0.064 0.000 0.722 39 K HN 0.333 nan 8.250 nan 0.000 0.443 40 V N 1.485 121.419 119.914 0.033 0.000 2.323 40 V HA -0.211 3.907 4.120 -0.004 0.000 0.244 40 V C 2.109 178.215 176.094 0.021 0.000 1.041 40 V CA 1.515 63.828 62.300 0.021 0.000 1.025 40 V CB -0.352 31.479 31.823 0.013 0.000 0.656 40 V HN 0.239 nan 8.190 nan 0.000 0.451 41 I N 0.628 121.213 120.570 0.025 0.000 2.163 41 I HA -0.291 3.877 4.170 -0.004 0.000 0.243 41 I C 2.362 178.491 176.117 0.020 0.000 1.085 41 I CA 2.269 63.580 61.300 0.019 0.000 1.347 41 I CB -0.486 37.521 38.000 0.012 0.000 1.044 41 I HN 0.383 nan 8.210 nan 0.000 0.408 42 D N 0.714 121.131 120.400 0.028 0.000 2.123 42 D HA -0.261 4.377 4.640 -0.004 0.000 0.196 42 D C 2.319 178.634 176.300 0.024 0.000 0.992 42 D CA 1.361 55.382 54.000 0.034 0.000 0.833 42 D CB -0.023 40.805 40.800 0.047 0.000 0.954 42 D HN 0.084 nan 8.370 nan 0.000 0.455 43 R N -0.469 120.040 120.500 0.016 0.000 2.096 43 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 43 R C 2.058 178.348 176.300 -0.016 0.000 1.127 43 R CA 0.971 57.072 56.100 0.001 0.000 0.968 43 R CB 0.083 30.384 30.300 0.001 0.000 0.861 43 R HN 0.056 nan 8.270 nan 0.000 0.440 44 R N -0.011 120.481 120.500 -0.012 0.000 2.092 44 R HA -0.044 4.293 4.340 -0.004 0.000 0.231 44 R C 2.226 178.504 176.300 -0.037 0.000 1.119 44 R CA 1.085 57.168 56.100 -0.027 0.000 0.970 44 R CB -0.811 29.482 30.300 -0.012 0.000 0.864 44 R HN 0.186 nan 8.270 nan 0.000 0.440 45 V N 1.035 120.945 119.914 -0.006 0.000 2.358 45 V HA -0.195 3.923 4.120 -0.004 0.000 0.246 45 V C 2.489 178.587 176.094 0.007 0.000 1.047 45 V CA 1.596 63.905 62.300 0.016 0.000 1.035 45 V CB -0.471 31.383 31.823 0.052 0.000 0.658 45 V HN 0.244 nan 8.190 nan 0.000 0.452 46 R N 0.062 120.563 120.500 0.000 0.000 2.083 46 R HA -0.209 4.129 4.340 -0.004 0.000 0.237 46 R C 2.330 178.560 176.300 -0.116 0.000 1.137 46 R CA 1.968 58.062 56.100 -0.010 0.000 0.951 46 R CB -0.347 29.951 30.300 -0.002 0.000 0.851 46 R HN 0.608 nan 8.270 nan 0.000 0.434 47 E N 0.291 120.392 120.200 -0.165 0.000 2.209 47 E HA -0.168 4.179 4.350 -0.004 0.000 0.196 47 E C 1.442 177.695 176.600 -0.579 0.000 0.993 47 E CA 0.814 57.027 56.400 -0.312 0.000 0.819 47 E CB 0.025 29.611 29.700 -0.190 0.000 0.745 47 E HN 0.320 nan 8.360 nan 0.000 0.477 48 L N -0.524 120.487 121.223 -0.354 0.000 2.592 48 L HA 0.143 4.481 4.340 -0.004 0.000 0.227 48 L C -0.193 176.679 176.870 0.004 0.000 1.127 48 L CA -0.059 54.631 54.840 -0.250 0.000 0.884 48 L CB 0.092 42.078 42.059 -0.122 0.000 1.065 48 L HN 0.177 nan 8.230 nan 0.000 0.457 49 F N -2.343 117.718 119.950 0.185 0.000 2.844 49 F HA -0.209 4.316 4.527 -0.004 0.000 0.288 49 F C 0.056 175.979 175.800 0.205 0.000 0.732 49 F CA -0.478 57.651 58.000 0.215 0.000 1.378 49 F CB -1.875 37.324 39.000 0.331 0.000 1.597 49 F HN -0.182 nan 8.300 nan 0.000 0.376 50 V N 0.970 121.052 119.914 0.280 0.000 2.435 50 V HA 0.241 4.359 4.120 -0.004 0.000 0.290 50 V C 0.493 176.688 176.094 0.170 0.000 1.030 50 V CA -0.759 61.678 62.300 0.227 0.000 0.881 50 V CB 1.750 33.701 31.823 0.213 0.000 0.983 50 V HN 0.207 nan 8.190 nan 0.000 0.445 51 Q N 2.788 122.682 119.800 0.157 0.000 2.330 51 Q HA 0.322 4.660 4.340 -0.004 0.000 0.279 51 Q C -0.170 175.916 176.000 0.144 0.000 1.024 51 Q CA 0.107 55.991 55.803 0.136 0.000 0.900 51 Q CB 0.986 29.796 28.738 0.118 0.000 1.221 51 Q HN 0.975 nan 8.270 nan 0.000 0.396 52 S N 3.202 118.985 115.700 0.138 0.000 2.546 52 S HA 0.513 4.980 4.470 -0.004 0.000 0.272 52 S C -1.319 173.370 174.600 0.149 0.000 1.140 52 S CA -1.036 57.242 58.200 0.130 0.000 0.920 52 S CB 2.033 65.287 63.200 0.091 0.000 1.083 52 S HN 0.545 nan 8.310 nan 0.000 0.476 53 E N 2.272 122.558 120.200 0.143 0.000 2.210 53 E HA 0.440 4.788 4.350 -0.004 0.000 0.266 53 E C -0.713 175.976 176.600 0.149 0.000 0.883 53 E CA -0.530 55.995 56.400 0.209 0.000 0.761 53 E CB 2.031 31.942 29.700 0.352 0.000 1.156 53 E HN 0.730 nan 8.360 nan 0.000 0.412 54 I N 3.039 123.744 120.570 0.225 0.000 2.352 54 I HA 0.203 4.371 4.170 -0.004 0.000 0.290 54 I C -0.237 176.110 176.117 0.383 0.000 1.036 54 I CA -0.128 61.297 61.300 0.208 0.000 1.336 54 I CB 0.151 38.236 38.000 0.142 0.000 1.407 54 I HN 0.223 nan 8.210 nan 0.000 0.497 55 F N 6.949 126.883 119.950 -0.026 0.000 2.538 55 F HA 0.542 5.066 4.527 -0.005 0.000 0.325 55 F C -2.034 173.762 175.800 -0.006 0.000 1.066 55 F CA -2.896 55.092 58.000 -0.021 0.000 0.946 55 F CB 1.135 40.090 39.000 -0.075 0.000 1.199 55 F HN 0.232 nan 8.300 nan 0.000 0.473 56 P HA -0.039 nan 4.420 nan 0.000 0.264 56 P C 0.800 178.149 177.300 0.082 0.000 1.183 56 P CA 0.165 63.290 63.100 0.042 0.000 0.763 56 P CB 0.513 32.200 31.700 -0.022 0.000 0.807 57 L N 3.568 124.836 121.223 0.073 0.000 2.265 57 L HA -0.163 4.175 4.340 -0.004 0.000 0.215 57 L C 1.352 178.283 176.870 0.102 0.000 1.117 57 L CA 1.929 56.818 54.840 0.082 0.000 0.782 57 L CB -0.674 41.430 42.059 0.074 0.000 0.914 57 L HN 0.276 nan 8.230 nan 0.000 0.441 58 E N -1.260 118.985 120.200 0.075 0.000 2.481 58 E HA 0.049 4.397 4.350 -0.004 0.000 0.195 58 E C 0.496 177.115 176.600 0.032 0.000 1.047 58 E CA 0.198 56.634 56.400 0.059 0.000 0.867 58 E CB -0.551 29.171 29.700 0.036 0.000 0.858 58 E HN 0.310 nan 8.360 nan 0.000 0.513 59 T N 4.070 118.650 114.554 0.042 0.000 2.822 59 T HA 0.033 4.380 4.350 -0.004 0.000 0.288 59 T C -2.258 172.413 174.700 -0.048 0.000 0.991 59 T CA -0.805 61.310 62.100 0.024 0.000 1.176 59 T CB 0.124 69.086 68.868 0.156 0.000 0.951 59 T HN -0.001 nan 8.240 nan 0.000 0.526 60 P HA 0.279 nan 4.420 nan 0.000 0.272 60 P C 0.524 177.679 177.300 -0.242 0.000 1.223 60 P CA -0.472 62.488 63.100 -0.232 0.000 0.784 60 P CB 0.489 31.892 31.700 -0.495 0.000 0.923 61 A N 2.171 124.930 122.820 -0.102 0.000 1.972 61 A HA -0.177 4.140 4.320 -0.004 0.000 0.219 61 A C 1.793 179.379 177.584 0.003 0.000 1.169 61 A CA 1.570 53.587 52.037 -0.034 0.000 0.635 61 A CB -1.662 17.356 19.000 0.030 0.000 0.810 61 A HN 0.696 nan 8.150 nan 0.000 0.446 62 F N -0.468 119.512 119.950 0.050 0.000 2.186 62 F HA 0.134 4.662 4.527 0.001 0.000 0.299 62 F C 2.284 178.130 175.800 0.075 0.000 1.090 62 F CA 0.664 58.697 58.000 0.054 0.000 1.307 62 F CB -0.967 38.058 39.000 0.042 0.000 1.019 62 F HN 0.163 nan 8.300 nan 0.000 0.489 63 A N 1.746 124.233 122.820 -0.556 0.000 1.877 63 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 63 A C 2.318 179.918 177.584 0.026 0.000 1.186 63 A CA 2.046 53.946 52.037 -0.228 0.000 0.620 63 A CB -1.348 17.461 19.000 -0.318 0.000 0.822 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 I N -0.608 119.976 120.570 0.022 0.000 2.208 64 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 64 I C 2.603 178.826 176.117 0.177 0.000 1.097 64 I CA 1.872 63.259 61.300 0.145 0.000 1.363 64 I CB -0.199 37.805 38.000 0.007 0.000 1.051 64 I HN 0.357 nan 8.210 nan 0.000 0.413 65 K N 0.862 121.331 120.400 0.115 0.000 2.057 65 K HA -0.177 4.141 4.320 -0.004 0.000 0.206 65 K C 1.933 178.590 176.600 0.096 0.000 1.050 65 K CA 1.383 57.737 56.287 0.112 0.000 0.935 65 K CB 0.024 32.596 32.500 0.121 0.000 0.715 65 K HN 0.333 nan 8.250 nan 0.000 0.439 66 E N 0.233 120.502 120.200 0.114 0.000 2.204 66 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 66 E C 1.924 178.548 176.600 0.041 0.000 0.990 66 E CA 0.939 57.397 56.400 0.096 0.000 0.821 66 E CB 0.152 29.938 29.700 0.144 0.000 0.750 66 E HN 0.383 nan 8.360 nan 0.000 0.477 67 Q N -0.886 118.926 119.800 0.021 0.000 2.389 67 Q HA 0.036 4.374 4.340 -0.004 0.000 0.204 67 Q C 1.054 176.920 176.000 -0.223 0.000 0.944 67 Q CA 0.569 56.307 55.803 -0.109 0.000 0.908 67 Q CB 0.730 29.371 28.738 -0.161 0.000 1.002 67 Q HN 0.381 nan 8.270 nan 0.000 0.493 68 G N 0.906 109.638 108.800 -0.114 0.000 2.132 68 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.228 68 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.228 68 G C -0.158 174.677 174.900 -0.108 0.000 1.000 68 G CA -0.443 44.602 45.100 -0.091 0.000 0.693 68 G HN 0.259 nan 8.290 nan 0.000 0.515 69 F N -0.133 119.788 119.950 -0.049 0.000 2.629 69 F HA 0.178 4.702 4.527 -0.005 0.000 0.377 69 F C 1.939 177.718 175.800 -0.035 0.000 1.101 69 F CA 0.909 58.871 58.000 -0.064 0.000 1.301 69 F CB 0.526 39.456 39.000 -0.117 0.000 1.062 69 F HN 0.170 nan 8.300 nan 0.000 0.583 70 R N 2.110 122.718 120.500 0.180 0.000 2.119 70 R HA 0.314 4.651 4.340 -0.004 0.000 0.222 70 R C -0.084 176.259 176.300 0.072 0.000 1.088 70 R CA 1.061 57.214 56.100 0.088 0.000 0.984 70 R CB 0.199 30.530 30.300 0.052 0.000 0.884 70 R HN 0.735 nan 8.270 nan 0.000 0.447 71 A N -0.184 122.695 122.820 0.099 0.000 2.602 71 A HA 0.603 4.921 4.320 -0.004 0.000 0.290 71 A C -1.476 176.163 177.584 0.092 0.000 1.114 71 A CA -0.845 51.250 52.037 0.097 0.000 0.683 71 A CB 1.291 20.305 19.000 0.024 0.000 1.281 71 A HN 0.149 nan 8.150 nan 0.000 0.416 72 I N 0.487 121.152 120.570 0.159 0.000 2.582 72 I HA 0.467 4.635 4.170 -0.004 0.000 0.292 72 I C -1.231 174.925 176.117 0.065 0.000 1.066 72 I CA -0.362 60.952 61.300 0.023 0.000 1.053 72 I CB 2.050 40.017 38.000 -0.054 0.000 1.241 72 I HN 0.473 nan 8.210 nan 0.000 0.421 73 I N 6.643 127.189 120.570 -0.041 0.000 2.410 73 I HA 0.470 4.637 4.170 -0.004 0.000 0.286 73 I C -0.664 175.386 176.117 -0.112 0.000 1.009 73 I CA -0.478 60.760 61.300 -0.103 0.000 1.111 73 I CB 2.225 40.172 38.000 -0.089 0.000 1.262 73 I HN 0.449 nan 8.210 nan 0.000 0.443 74 I N 5.567 126.066 120.570 -0.120 0.000 2.433 74 I HA 0.634 4.801 4.170 -0.004 0.000 0.292 74 I C -0.470 175.595 176.117 -0.086 0.000 1.001 74 I CA 0.325 61.558 61.300 -0.111 0.000 1.119 74 I CB 1.605 39.502 38.000 -0.171 0.000 1.289 74 I HN 0.616 nan 8.210 nan 0.000 0.438 75 S N 3.882 119.561 115.700 -0.034 0.000 2.638 75 S HA 1.009 5.477 4.470 -0.004 0.000 0.274 75 S C -0.672 173.987 174.600 0.099 0.000 1.157 75 S CA 0.042 58.246 58.200 0.007 0.000 0.826 75 S CB 1.818 65.014 63.200 -0.007 0.000 1.139 75 S HN 1.183 nan 8.310 nan 0.000 0.474 88 W N 2.672 124.059 121.300 0.145 0.000 2.322 88 W HA 0.649 5.307 4.660 -0.004 0.000 0.307 88 W C -0.743 175.886 176.519 0.184 0.000 1.220 88 W CA -1.022 56.393 57.345 0.118 0.000 1.210 88 W CB 0.087 29.564 29.460 0.029 0.000 1.223 88 W HN 0.525 nan 8.180 nan 0.000 0.511 89 F N 2.307 122.288 119.950 0.053 0.000 2.620 89 F HA 0.686 5.213 4.527 -0.001 0.000 0.320 89 F C -0.618 175.184 175.800 0.003 0.000 1.069 89 F CA -2.185 55.829 58.000 0.025 0.000 0.953 89 F CB 1.519 40.541 39.000 0.037 0.000 1.322 89 F HN 0.323 nan 8.300 nan 0.000 0.479 90 D N 3.263 123.630 120.400 -0.055 0.000 2.325 90 D HA 0.297 4.935 4.640 -0.004 0.000 0.251 90 D C -1.605 174.614 176.300 -0.135 0.000 1.196 90 D CA -2.600 51.311 54.000 -0.149 0.000 0.866 90 D CB 1.528 42.307 40.800 -0.036 0.000 1.101 90 D HN 0.304 nan 8.370 nan 0.000 0.476 91 P HA -0.122 nan 4.420 nan 0.000 0.221 91 P C 0.852 178.203 177.300 0.086 0.000 1.145 91 P CA 0.642 63.730 63.100 -0.020 0.000 0.795 91 P CB 0.159 31.780 31.700 -0.131 0.000 0.775 92 A N 0.518 123.350 122.820 0.020 0.000 2.172 92 A HA -0.087 4.231 4.320 -0.004 0.000 0.216 92 A C 2.128 179.730 177.584 0.030 0.000 1.154 92 A CA 0.738 52.805 52.037 0.050 0.000 0.701 92 A CB -1.519 17.518 19.000 0.062 0.000 0.789 92 A HN 0.375 nan 8.150 nan 0.000 0.465 93 I N -4.662 115.865 120.570 -0.072 0.000 2.454 93 I HA -0.171 3.997 4.170 -0.004 0.000 0.254 93 I C 1.649 177.648 176.117 -0.197 0.000 1.156 93 I CA 1.597 62.776 61.300 -0.203 0.000 1.433 93 I CB -0.416 37.363 38.000 -0.369 0.000 1.082 93 I HN 0.130 nan 8.210 nan 0.000 0.432 94 F N 1.830 121.870 119.950 0.149 0.000 2.743 94 F HA 0.070 4.593 4.527 -0.006 0.000 0.297 94 F C 2.348 178.334 175.800 0.310 0.000 1.131 94 F CA 1.021 59.160 58.000 0.232 0.000 1.426 94 F CB -0.493 38.647 39.000 0.234 0.000 1.116 94 F HN 0.243 nan 8.300 nan 0.000 0.583 95 T N -2.690 112.057 114.554 0.322 0.000 3.044 95 T HA 0.163 4.511 4.350 -0.004 0.000 0.260 95 T C 1.330 176.144 174.700 0.189 0.000 1.019 95 T CA 0.081 62.353 62.100 0.286 0.000 0.921 95 T CB -0.823 68.163 68.868 0.197 0.000 1.053 95 T HN 0.386 nan 8.240 nan 0.000 0.533 96 I N -1.667 118.995 120.570 0.153 0.000 3.812 96 I HA 0.618 4.786 4.170 -0.004 0.000 0.320 96 I C 1.614 177.793 176.117 0.104 0.000 1.276 96 I CA 0.004 61.373 61.300 0.115 0.000 1.164 96 I CB -0.654 37.404 38.000 0.098 0.000 1.009 96 I HN 0.279 nan 8.210 nan 0.000 0.431 97 G N 1.559 110.429 108.800 0.116 0.000 2.159 97 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.256 97 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.256 97 G C 0.195 175.146 174.900 0.085 0.000 0.977 97 G CA 0.001 45.155 45.100 0.090 0.000 0.652 97 G HN 0.531 nan 8.290 nan 0.000 0.531 98 K N 0.858 121.318 120.400 0.100 0.000 2.144 98 K HA 0.436 4.754 4.320 -0.004 0.000 0.270 98 K C -2.498 174.183 176.600 0.135 0.000 1.005 98 K CA -1.776 54.570 56.287 0.098 0.000 0.932 98 K CB 0.984 33.538 32.500 0.090 0.000 1.021 98 K HN -0.001 nan 8.250 nan 0.000 0.462 99 P HA 0.036 nan 4.420 nan 0.000 0.267 99 P C -1.028 176.508 177.300 0.393 0.000 1.205 99 P CA -0.161 63.077 63.100 0.230 0.000 0.765 99 P CB 0.577 32.315 31.700 0.063 0.000 0.828 100 V N 4.506 124.704 119.914 0.474 0.000 2.577 100 V HA 0.322 4.440 4.120 -0.004 0.000 0.303 100 V C -0.366 175.839 176.094 0.185 0.000 1.042 100 V CA -0.754 61.761 62.300 0.359 0.000 0.872 100 V CB 1.940 33.945 31.823 0.303 0.000 0.998 100 V HN 0.324 nan 8.190 nan 0.000 0.423 101 L N 4.491 125.515 121.223 -0.331 0.000 2.265 101 L HA 0.855 5.193 4.340 -0.004 0.000 0.289 101 L C 0.505 177.213 176.870 -0.270 0.000 1.033 101 L CA 0.224 54.698 54.840 -0.609 0.000 0.814 101 L CB 0.980 42.190 42.059 -1.414 0.000 1.203 101 L HN 0.748 nan 8.230 nan 0.000 0.423 102 G N 6.515 115.228 108.800 -0.145 0.000 2.319 102 G HA2 0.567 4.525 3.960 -0.004 0.000 0.308 102 G HA3 0.567 4.525 3.960 -0.004 0.000 0.308 102 G C -0.681 174.090 174.900 -0.215 0.000 1.117 102 G CA -0.436 44.589 45.100 -0.125 0.000 0.903 102 G HN 0.615 nan 8.290 nan 0.000 0.436 103 I N 2.395 122.834 120.570 -0.219 0.000 2.378 103 I HA 0.245 4.413 4.170 -0.004 0.000 0.291 103 I C 1.167 177.121 176.117 -0.272 0.000 0.992 103 I CA -0.465 60.664 61.300 -0.286 0.000 1.154 103 I CB 1.281 39.125 38.000 -0.260 0.000 1.315 103 I HN 0.815 nan 8.210 nan 0.000 0.448 104 C N 5.530 124.623 119.300 -0.345 0.000 2.297 104 C HA -0.408 4.050 4.460 -0.004 0.000 0.129 104 C C 2.173 177.089 174.990 -0.123 0.000 0.960 104 C CA 1.788 60.651 59.018 -0.259 0.000 0.971 104 C CB -1.663 25.872 27.740 -0.343 0.000 3.216 104 C HN 0.915 nan 8.230 nan 0.000 1.035 105 Y N 2.214 122.423 120.300 -0.152 0.000 2.193 105 Y HA -0.015 4.533 4.550 -0.004 0.000 0.285 105 Y C 2.091 177.893 175.900 -0.163 0.000 1.166 105 Y CA 3.134 61.155 58.100 -0.131 0.000 1.181 105 Y CB -0.956 37.443 38.460 -0.102 0.000 0.976 105 Y HN 0.710 nan 8.280 nan 0.000 0.520 106 G N 0.679 109.333 108.800 -0.243 0.000 2.442 106 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.219 106 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.219 106 G C 1.718 176.437 174.900 -0.303 0.000 1.141 106 G CA 1.095 46.017 45.100 -0.297 0.000 0.763 106 G HN 0.599 nan 8.290 nan 0.000 0.554 107 M N -0.129 119.303 119.600 -0.280 0.000 2.175 107 M HA -0.008 4.470 4.480 -0.004 0.000 0.264 107 M C 2.542 178.632 176.300 -0.351 0.000 1.063 107 M CA 1.640 56.766 55.300 -0.290 0.000 1.119 107 M CB -0.142 32.315 32.600 -0.238 0.000 1.377 107 M HN 0.246 nan 8.290 nan 0.000 0.415 108 Q N -0.083 119.515 119.800 -0.337 0.000 2.046 108 Q HA -0.141 4.197 4.340 -0.004 0.000 0.200 108 Q C 2.088 177.859 176.000 -0.383 0.000 0.975 108 Q CA 1.708 57.325 55.803 -0.309 0.000 0.836 108 Q CB -0.158 28.444 28.738 -0.228 0.000 0.896 108 Q HN 0.499 nan 8.270 nan 0.000 0.428 109 M N -0.035 119.245 119.600 -0.534 0.000 2.117 109 M HA -0.143 4.334 4.480 -0.004 0.000 0.262 109 M C 2.156 178.122 176.300 -0.557 0.000 1.065 109 M CA 1.471 56.486 55.300 -0.475 0.000 1.114 109 M CB -0.944 31.211 32.600 -0.742 0.000 1.361 109 M HN 0.355 nan 8.290 nan 0.000 0.408 110 M N 0.131 119.212 119.600 -0.864 0.000 2.073 110 M HA -0.298 4.179 4.480 -0.004 0.000 0.258 110 M C 1.898 177.776 176.300 -0.703 0.000 1.070 110 M CA 2.173 56.726 55.300 -1.245 0.000 1.103 110 M CB -0.337 31.737 32.600 -0.877 0.000 1.321 110 M HN 0.299 nan 8.290 nan 0.000 0.405 111 N N 0.318 118.656 118.700 -0.604 0.000 2.069 111 N HA -0.244 4.493 4.740 -0.004 0.000 0.191 111 N C 1.629 176.956 175.510 -0.306 0.000 1.031 111 N CA 2.026 54.769 53.050 -0.512 0.000 0.852 111 N CB -0.185 38.056 38.487 -0.409 0.000 1.018 111 N HN 0.358 nan 8.380 nan 0.000 0.423 112 K N -0.379 119.858 120.400 -0.271 0.000 2.057 112 K HA -0.026 4.292 4.320 -0.004 0.000 0.207 112 K C 1.658 178.161 176.600 -0.162 0.000 1.049 112 K CA 1.080 57.264 56.287 -0.170 0.000 0.931 112 K CB -0.212 32.214 32.500 -0.124 0.000 0.714 112 K HN 0.015 nan 8.250 nan 0.000 0.440 113 V N 0.569 120.337 119.914 -0.244 0.000 2.720 113 V HA -0.160 3.957 4.120 -0.004 0.000 0.256 113 V C 1.137 176.928 176.094 -0.505 0.000 1.082 113 V CA 1.460 63.554 62.300 -0.343 0.000 1.101 113 V CB -0.436 31.164 31.823 -0.372 0.000 0.693 113 V HN 0.268 nan 8.190 nan 0.000 0.479 114 F N -0.281 119.611 119.950 -0.097 0.000 2.647 114 F HA 0.500 5.025 4.527 -0.004 0.000 0.300 114 F C 1.590 177.372 175.800 -0.030 0.000 1.106 114 F CA 0.601 58.591 58.000 -0.017 0.000 1.313 114 F CB 0.575 39.629 39.000 0.091 0.000 1.007 114 F HN 0.192 nan 8.300 nan 0.000 0.536 115 G N 0.241 109.060 108.800 0.031 0.000 2.159 115 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.227 115 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.227 115 G C 0.576 175.464 174.900 -0.020 0.000 0.986 115 G CA -0.351 44.755 45.100 0.010 0.000 0.651 115 G HN 0.697 nan 8.290 nan 0.000 0.523 116 G N -0.567 108.198 108.800 -0.060 0.000 2.547 116 G HA2 0.784 4.742 3.960 -0.004 0.000 0.291 116 G HA3 0.784 4.742 3.960 -0.004 0.000 0.291 116 G C 0.290 175.125 174.900 -0.109 0.000 1.211 116 G CA 0.783 45.826 45.100 -0.096 0.000 0.950 116 G HN 1.383 nan 8.290 nan 0.000 0.504 117 T N -3.000 111.479 114.554 -0.124 0.000 2.907 117 T HA 0.703 5.051 4.350 -0.004 0.000 0.290 117 T C -0.328 174.266 174.700 -0.177 0.000 1.066 117 T CA -0.343 61.677 62.100 -0.133 0.000 1.012 117 T CB 1.512 70.305 68.868 -0.125 0.000 1.184 117 T HN 1.412 nan 8.240 nan 0.000 0.522 118 V N -0.980 118.835 119.914 -0.164 0.000 2.823 118 V HA 0.666 4.783 4.120 -0.004 0.000 0.312 118 V C -0.929 175.063 176.094 -0.171 0.000 1.072 118 V CA -1.209 60.990 62.300 -0.167 0.000 0.937 118 V CB 1.024 32.796 31.823 -0.085 0.000 1.013 118 V HN 1.081 nan 8.190 nan 0.000 0.430 119 H N 2.629 121.687 119.070 -0.020 0.000 2.646 119 H HA 0.449 5.003 4.556 -0.003 0.000 0.325 119 H C -0.102 175.226 175.328 -0.001 0.000 1.075 119 H CA -0.287 55.755 56.048 -0.010 0.000 1.421 119 H CB 0.976 30.730 29.762 -0.012 0.000 1.461 119 H HN 0.515 nan 8.280 nan 0.000 0.525 120 K N 3.205 123.683 120.400 0.130 0.000 2.234 120 K HA 0.069 4.386 4.320 -0.004 0.000 0.282 120 K C 0.238 176.885 176.600 0.078 0.000 1.039 120 K CA -0.306 56.032 56.287 0.084 0.000 0.928 120 K CB 0.974 33.511 32.500 0.061 0.000 1.039 120 K HN 0.722 nan 8.250 nan 0.000 0.470 121 K N 0.396 120.839 120.400 0.071 0.000 3.077 121 K HA -0.196 4.122 4.320 -0.004 0.000 0.264 121 K C 0.759 177.387 176.600 0.046 0.000 1.008 121 K CA 0.810 57.137 56.287 0.066 0.000 0.740 121 K CB -1.727 30.809 32.500 0.060 0.000 1.273 121 K HN 0.782 nan 8.250 nan 0.000 0.477 122 S N -1.443 114.282 115.700 0.042 0.000 2.414 122 S HA 0.003 4.471 4.470 -0.004 0.000 0.227 122 S C 0.945 175.540 174.600 -0.009 0.000 1.022 122 S CA 0.406 58.602 58.200 -0.007 0.000 0.958 122 S CB 0.294 63.483 63.200 -0.019 0.000 0.797 122 S HN 0.145 nan 8.310 nan 0.000 0.493 123 V N 4.770 124.697 119.914 0.023 0.000 2.353 123 V HA 0.302 4.420 4.120 -0.004 0.000 0.264 123 V C 1.550 177.702 176.094 0.096 0.000 1.049 123 V CA -0.668 61.653 62.300 0.036 0.000 0.896 123 V CB 0.556 32.407 31.823 0.046 0.000 1.025 123 V HN 0.529 nan 8.190 nan 0.000 0.475 124 R N 3.289 123.835 120.500 0.077 0.000 2.119 124 R HA 0.179 4.516 4.340 -0.004 0.000 0.222 124 R C 0.279 176.638 176.300 0.099 0.000 1.088 124 R CA 0.604 56.750 56.100 0.078 0.000 0.984 124 R CB 0.602 30.926 30.300 0.039 0.000 0.884 124 R HN 0.636 nan 8.270 nan 0.000 0.447 125 E N 0.994 121.280 120.200 0.144 0.000 2.293 125 E HA 0.197 4.545 4.350 -0.004 0.000 0.270 125 E C -1.437 175.310 176.600 0.245 0.000 0.879 125 E CA -1.035 55.455 56.400 0.150 0.000 0.756 125 E CB 1.900 31.669 29.700 0.115 0.000 1.208 125 E HN 0.055 nan 8.360 nan 0.000 0.428 126 D N 0.831 121.373 120.400 0.236 0.000 2.449 126 D HA 0.363 5.001 4.640 -0.004 0.000 0.236 126 D C -0.009 176.394 176.300 0.172 0.000 1.149 126 D CA 0.858 54.994 54.000 0.227 0.000 0.878 126 D CB 1.164 42.068 40.800 0.173 0.000 1.198 126 D HN 0.568 nan 8.370 nan 0.000 0.446 127 G N -0.619 108.281 108.800 0.166 0.000 2.556 127 G HA2 0.394 4.351 3.960 -0.004 0.000 0.294 127 G HA3 0.394 4.351 3.960 -0.004 0.000 0.294 127 G C -1.549 173.192 174.900 -0.265 0.000 1.516 127 G CA -0.679 44.323 45.100 -0.163 0.000 0.824 127 G HN 0.315 nan 8.290 nan 0.000 0.535 128 V N 1.279 120.919 119.914 -0.458 0.000 2.348 128 V HA 0.592 4.709 4.120 -0.004 0.000 0.270 128 V C -0.727 175.064 176.094 -0.505 0.000 1.037 128 V CA -0.223 61.901 62.300 -0.294 0.000 0.872 128 V CB 0.082 31.802 31.823 -0.171 0.000 1.002 128 V HN 0.481 nan 8.190 nan 0.000 0.464 129 F N 2.796 122.721 119.950 -0.042 0.000 2.532 129 F HA 0.436 4.961 4.527 -0.004 0.000 0.321 129 F C 0.517 176.258 175.800 -0.098 0.000 1.089 129 F CA -0.715 57.251 58.000 -0.057 0.000 0.926 129 F CB 1.462 40.436 39.000 -0.043 0.000 1.168 129 F HN 0.361 nan 8.300 nan 0.000 0.459 130 N N 4.004 122.761 118.700 0.095 0.000 2.444 130 N HA 0.439 5.177 4.740 -0.004 0.000 0.271 130 N C -1.044 174.464 175.510 -0.003 0.000 1.069 130 N CA -0.020 53.031 53.050 0.001 0.000 0.965 130 N CB 0.804 39.284 38.487 -0.012 0.000 1.092 130 N HN 0.735 nan 8.380 nan 0.000 0.476 131 I N -0.214 120.304 120.570 -0.086 0.000 3.002 131 I HA 0.498 4.666 4.170 -0.004 0.000 0.310 131 I C -0.091 175.956 176.117 -0.118 0.000 1.087 131 I CA -0.965 60.272 61.300 -0.104 0.000 1.017 131 I CB 2.005 39.908 38.000 -0.162 0.000 1.226 131 I HN 0.330 nan 8.210 nan 0.000 0.443 132 S N 2.860 118.508 115.700 -0.087 0.000 2.513 132 S HA 0.667 5.134 4.470 -0.004 0.000 0.276 132 S C -0.403 174.135 174.600 -0.103 0.000 1.254 132 S CA -0.596 57.559 58.200 -0.076 0.000 1.053 132 S CB 1.368 64.547 63.200 -0.035 0.000 0.958 132 S HN 0.525 nan 8.310 nan 0.000 0.491 133 V N 2.637 122.478 119.914 -0.122 0.000 2.487 133 V HA 0.318 4.436 4.120 -0.004 0.000 0.298 133 V C -0.398 175.690 176.094 -0.011 0.000 1.028 133 V CA -0.789 61.405 62.300 -0.176 0.000 0.860 133 V CB 1.771 33.386 31.823 -0.346 0.000 0.991 133 V HN 0.996 nan 8.190 nan 0.000 0.427 134 D N 3.836 124.311 120.400 0.126 0.000 2.344 134 D HA 0.086 4.724 4.640 -0.004 0.000 0.253 134 D C 0.960 177.416 176.300 0.259 0.000 1.255 134 D CA 0.233 54.348 54.000 0.191 0.000 0.894 134 D CB 0.703 41.636 40.800 0.221 0.000 1.067 134 D HN 0.418 nan 8.370 nan 0.000 0.492 135 N N 1.348 120.140 118.700 0.154 0.000 2.459 135 N HA -0.110 4.628 4.740 -0.004 0.000 0.181 135 N C 1.454 177.047 175.510 0.139 0.000 1.046 135 N CA 1.010 54.147 53.050 0.144 0.000 0.904 135 N CB 0.176 38.711 38.487 0.079 0.000 0.964 135 N HN 0.555 nan 8.380 nan 0.000 0.444 136 T N -3.689 110.939 114.554 0.124 0.000 3.081 136 T HA 0.113 4.461 4.350 -0.004 0.000 0.250 136 T C 1.146 175.904 174.700 0.096 0.000 1.100 136 T CA -0.408 61.746 62.100 0.091 0.000 1.038 136 T CB -0.726 68.183 68.868 0.069 0.000 0.962 136 T HN 0.120 nan 8.240 nan 0.000 0.516 137 C N 2.215 121.595 119.300 0.133 0.000 2.637 137 C HA 0.460 4.918 4.460 -0.004 0.000 0.418 137 C C 2.264 177.276 174.990 0.036 0.000 1.319 137 C CA -0.096 58.981 59.018 0.099 0.000 1.949 137 C CB -0.358 27.441 27.740 0.098 0.000 2.639 137 C HN 0.618 nan 8.230 nan 0.000 0.594 138 S N 2.799 118.510 115.700 0.019 0.000 2.392 138 S HA -0.204 4.264 4.470 -0.004 0.000 0.232 138 S C 1.551 176.024 174.600 -0.211 0.000 1.041 138 S CA 1.908 60.064 58.200 -0.074 0.000 1.026 138 S CB -0.351 62.810 63.200 -0.064 0.000 0.845 138 S HN 0.842 nan 8.310 nan 0.000 0.465 139 L N 0.136 121.103 121.223 -0.426 0.000 2.217 139 L HA 0.184 4.522 4.340 -0.004 0.000 0.211 139 L C 1.089 177.860 176.870 -0.166 0.000 1.107 139 L CA 1.611 56.147 54.840 -0.507 0.000 0.783 139 L CB -0.339 41.206 42.059 -0.856 0.000 0.919 139 L HN 0.345 nan 8.230 nan 0.000 0.442 140 F N -1.128 118.835 119.950 0.021 0.000 2.639 140 F HA 0.256 4.781 4.527 -0.003 0.000 0.302 140 F C 0.726 176.545 175.800 0.032 0.000 1.097 140 F CA -1.074 56.954 58.000 0.047 0.000 1.294 140 F CB 0.102 39.147 39.000 0.075 0.000 1.027 140 F HN -0.256 nan 8.300 nan 0.000 0.550 141 R N 0.984 121.581 120.500 0.162 0.000 2.585 141 R HA 0.139 4.476 4.340 -0.004 0.000 0.275 141 R C 1.187 177.543 176.300 0.094 0.000 1.018 141 R CA 0.894 57.057 56.100 0.104 0.000 1.072 141 R CB -0.074 30.262 30.300 0.060 0.000 0.953 141 R HN 0.522 nan 8.270 nan 0.000 0.419 142 G N 1.416 110.261 108.800 0.075 0.000 2.195 142 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.246 142 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.246 142 G C 0.154 175.085 174.900 0.052 0.000 0.984 142 G CA -0.103 45.032 45.100 0.058 0.000 0.633 142 G HN 0.419 nan 8.290 nan 0.000 0.525 143 L N 0.501 121.762 121.223 0.063 0.000 2.387 143 L HA 0.566 4.903 4.340 -0.004 0.000 0.266 143 L C 0.886 177.761 176.870 0.009 0.000 1.059 143 L CA -1.237 53.621 54.840 0.029 0.000 0.801 143 L CB 0.732 42.802 42.059 0.018 0.000 1.223 143 L HN 0.032 nan 8.230 nan 0.000 0.456 144 Q N 0.436 120.223 119.800 -0.020 0.000 2.316 144 Q HA 0.138 4.476 4.340 -0.004 0.000 0.215 144 Q C 0.496 176.473 176.000 -0.039 0.000 1.020 144 Q CA -0.133 55.656 55.803 -0.024 0.000 0.970 144 Q CB 0.685 29.404 28.738 -0.031 0.000 1.187 144 Q HN 0.400 nan 8.270 nan 0.000 0.546 145 K N 0.279 120.661 120.400 -0.029 0.000 2.439 145 K HA -0.025 4.293 4.320 -0.004 0.000 0.197 145 K C -0.059 176.505 176.600 -0.061 0.000 1.041 145 K CA 0.806 57.073 56.287 -0.033 0.000 0.970 145 K CB 0.365 32.856 32.500 -0.014 0.000 0.773 145 K HN 0.434 nan 8.250 nan 0.000 0.479 146 E N 0.458 120.616 120.200 -0.069 0.000 2.248 146 E HA 0.252 4.600 4.350 -0.004 0.000 0.267 146 E C -0.881 175.652 176.600 -0.113 0.000 0.877 146 E CA -0.589 55.758 56.400 -0.088 0.000 0.759 146 E CB 2.030 31.695 29.700 -0.059 0.000 1.182 146 E HN -0.052 nan 8.360 nan 0.000 0.418 147 E N 1.189 121.294 120.200 -0.159 0.000 2.356 147 E HA 0.329 4.676 4.350 -0.004 0.000 0.275 147 E C -1.212 175.273 176.600 -0.192 0.000 0.904 147 E CA -0.792 55.496 56.400 -0.186 0.000 0.757 147 E CB 2.689 32.226 29.700 -0.271 0.000 1.232 147 E HN 0.167 nan 8.360 nan 0.000 0.442 148 V N 2.290 122.111 119.914 -0.155 0.000 2.383 148 V HA 0.412 4.529 4.120 -0.004 0.000 0.275 148 V C 0.122 176.121 176.094 -0.157 0.000 1.036 148 V CA -0.548 61.675 62.300 -0.128 0.000 0.889 148 V CB 1.156 32.929 31.823 -0.083 0.000 0.985 148 V HN 0.476 nan 8.190 nan 0.000 0.459 149 V N 3.840 123.657 119.914 -0.161 0.000 3.078 149 V HA 0.718 4.836 4.120 -0.004 0.000 0.311 149 V C -0.948 175.162 176.094 0.026 0.000 1.138 149 V CA -1.232 60.971 62.300 -0.163 0.000 1.007 149 V CB 2.111 33.552 31.823 -0.637 0.000 1.045 149 V HN 0.631 nan 8.190 nan 0.000 0.432 150 L N 3.463 124.765 121.223 0.132 0.000 2.260 150 L HA 0.623 4.960 4.340 -0.004 0.000 0.289 150 L C -0.739 176.323 176.870 0.319 0.000 1.057 150 L CA 0.127 55.080 54.840 0.189 0.000 0.811 150 L CB 0.331 42.481 42.059 0.152 0.000 1.184 150 L HN 0.737 nan 8.230 nan 0.000 0.429 151 L N 4.994 126.423 121.223 0.345 0.000 2.296 151 L HA 0.535 4.873 4.340 -0.004 0.000 0.286 151 L C 0.358 177.407 176.870 0.298 0.000 1.023 151 L CA -0.538 54.508 54.840 0.344 0.000 0.812 151 L CB 1.807 44.049 42.059 0.305 0.000 1.223 151 L HN 0.722 nan 8.230 nan 0.000 0.421 152 T N -1.607 113.103 114.554 0.259 0.000 2.922 152 T HA 0.287 4.634 4.350 -0.004 0.000 0.285 152 T C 0.066 174.821 174.700 0.092 0.000 1.005 152 T CA -0.821 61.368 62.100 0.149 0.000 1.061 152 T CB 0.836 69.741 68.868 0.062 0.000 1.007 152 T HN 0.574 nan 8.240 nan 0.000 0.502 153 H N 0.369 119.503 119.070 0.107 0.000 2.897 153 H HA 0.516 5.070 4.556 -0.004 0.000 0.347 153 H C 0.599 175.969 175.328 0.069 0.000 1.068 153 H CA 0.038 56.134 56.048 0.080 0.000 1.426 153 H CB -0.029 29.770 29.762 0.061 0.000 1.410 153 H HN 1.183 nan 8.280 nan 0.000 0.597 154 G N 3.007 111.870 108.800 0.105 0.000 2.366 154 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.190 154 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.190 154 G C -1.506 173.430 174.900 0.061 0.000 1.299 154 G CA -0.319 44.814 45.100 0.055 0.000 1.056 154 G HN 0.648 nan 8.290 nan 0.000 0.468 155 D N 0.506 120.935 120.400 0.049 0.000 2.340 155 D HA 0.672 5.310 4.640 -0.004 0.000 0.251 155 D C 0.457 176.782 176.300 0.042 0.000 1.080 155 D CA 0.556 54.589 54.000 0.055 0.000 0.971 155 D CB 1.589 42.422 40.800 0.054 0.000 1.137 155 D HN 0.927 nan 8.370 nan 0.000 0.475 156 S N -1.373 114.362 115.700 0.059 0.000 2.556 156 S HA 0.405 4.872 4.470 -0.004 0.000 0.271 156 S C -0.687 173.935 174.600 0.037 0.000 1.135 156 S CA -0.961 57.265 58.200 0.044 0.000 0.858 156 S CB 0.898 64.131 63.200 0.054 0.000 1.114 156 S HN 0.138 nan 8.310 nan 0.000 0.468 157 V N 2.782 122.685 119.914 -0.020 0.000 2.694 157 V HA 0.072 4.189 4.120 -0.004 0.000 0.306 157 V C 1.076 177.111 176.094 -0.097 0.000 1.054 157 V CA 0.871 63.121 62.300 -0.083 0.000 1.161 157 V CB 0.642 32.406 31.823 -0.098 0.000 0.916 157 V HN 1.068 nan 8.190 nan 0.000 0.490 158 D N 3.722 123.954 120.400 -0.281 0.000 2.541 158 D HA 0.104 4.741 4.640 -0.004 0.000 0.261 158 D C 0.650 176.847 176.300 -0.172 0.000 1.415 158 D CA 0.271 54.011 54.000 -0.432 0.000 1.059 158 D CB 0.306 40.620 40.800 -0.810 0.000 0.971 158 D HN 0.481 nan 8.370 nan 0.000 0.308 159 K N 0.436 120.740 120.400 -0.160 0.000 2.339 159 K HA 0.333 4.650 4.320 -0.004 0.000 0.286 159 K C -0.738 175.810 176.600 -0.086 0.000 1.050 159 K CA -0.343 55.891 56.287 -0.088 0.000 0.956 159 K CB 1.757 34.216 32.500 -0.070 0.000 0.990 159 K HN -0.015 nan 8.250 nan 0.000 0.475 160 V N 3.645 123.526 119.914 -0.055 0.000 2.461 160 V HA 0.195 4.312 4.120 -0.004 0.000 0.275 160 V C 0.433 176.512 176.094 -0.025 0.000 1.047 160 V CA -0.909 61.356 62.300 -0.058 0.000 0.955 160 V CB 0.996 32.811 31.823 -0.014 0.000 0.988 160 V HN 0.923 nan 8.190 nan 0.000 0.471 161 A N 4.173 126.958 122.820 -0.059 0.000 2.561 161 A HA 0.103 4.420 4.320 -0.004 0.000 0.234 161 A C 0.335 178.017 177.584 0.163 0.000 1.055 161 A CA -0.193 51.870 52.037 0.044 0.000 0.756 161 A CB -0.207 18.806 19.000 0.021 0.000 0.986 161 A HN 0.855 nan 8.150 nan 0.000 0.505 162 D N 0.669 121.145 120.400 0.126 0.000 2.449 162 D HA 0.377 5.015 4.640 -0.004 0.000 0.236 162 D C 1.428 177.777 176.300 0.082 0.000 1.149 162 D CA 1.892 55.944 54.000 0.087 0.000 0.878 162 D CB 0.578 41.409 40.800 0.051 0.000 1.198 162 D HN 1.138 nan 8.370 nan 0.000 0.446 163 G N 0.766 109.553 108.800 -0.022 0.000 2.199 163 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.254 163 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.254 163 G C 0.155 174.835 174.900 -0.367 0.000 0.982 163 G CA -0.235 44.744 45.100 -0.202 0.000 0.632 163 G HN 0.381 nan 8.290 nan 0.000 0.529 164 F N 1.459 121.322 119.950 -0.144 0.000 2.436 164 F HA 0.633 5.157 4.527 -0.005 0.000 0.340 164 F C 0.707 176.453 175.800 -0.090 0.000 1.113 164 F CA -0.676 57.238 58.000 -0.144 0.000 1.022 164 F CB 1.657 40.571 39.000 -0.145 0.000 1.128 164 F HN -0.166 nan 8.300 nan 0.000 0.466 165 K N 2.047 122.484 120.400 0.061 0.000 2.110 165 K HA 0.544 4.862 4.320 -0.004 0.000 0.263 165 K C -0.953 175.704 176.600 0.095 0.000 0.975 165 K CA -0.841 55.480 56.287 0.057 0.000 0.895 165 K CB 1.946 34.458 32.500 0.021 0.000 1.060 165 K HN 0.312 nan 8.250 nan 0.000 0.448 166 V N 3.732 123.697 119.914 0.085 0.000 2.508 166 V HA -0.003 4.115 4.120 -0.004 0.000 0.281 166 V C 0.950 177.123 176.094 0.132 0.000 1.041 166 V CA -0.012 62.348 62.300 0.100 0.000 1.016 166 V CB 0.912 32.779 31.823 0.074 0.000 0.984 166 V HN 0.713 nan 8.190 nan 0.000 0.478 167 V N 1.508 121.543 119.914 0.201 0.000 3.477 167 V HA 0.828 4.946 4.120 -0.004 0.000 0.297 167 V C 0.384 176.714 176.094 0.393 0.000 1.433 167 V CA 0.417 62.899 62.300 0.303 0.000 1.052 167 V CB 0.077 32.096 31.823 0.327 0.000 0.895 167 V HN 0.948 nan 8.190 nan 0.000 0.438 168 A N 1.334 124.317 122.820 0.271 0.000 2.577 168 A HA 0.938 5.255 4.320 -0.004 0.000 0.297 168 A C -0.603 177.041 177.584 0.100 0.000 1.060 168 A CA -0.602 51.525 52.037 0.150 0.000 0.697 168 A CB 1.728 20.824 19.000 0.160 0.000 1.281 168 A HN 0.758 nan 8.150 nan 0.000 0.402 169 R N -0.606 119.914 120.500 0.033 0.000 2.712 169 R HA 0.828 5.166 4.340 -0.004 0.000 0.272 169 R C -1.148 175.139 176.300 -0.023 0.000 1.032 169 R CA -0.445 55.664 56.100 0.015 0.000 0.874 169 R CB 1.356 31.669 30.300 0.022 0.000 1.256 169 R HN 1.091 nan 8.270 nan 0.000 0.468 170 S N 0.238 115.914 115.700 -0.039 0.000 2.571 170 S HA 0.572 5.040 4.470 -0.004 0.000 0.238 170 S C 0.260 174.822 174.600 -0.064 0.000 1.153 170 S CA 0.542 58.708 58.200 -0.057 0.000 1.141 170 S CB 0.500 63.650 63.200 -0.085 0.000 1.133 170 S HN 1.443 nan 8.310 nan 0.000 0.464 171 G N 5.132 113.909 108.800 -0.040 0.000 2.523 171 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.271 171 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.271 171 G C 0.517 175.398 174.900 -0.030 0.000 1.146 171 G CA 0.225 45.303 45.100 -0.037 0.000 0.961 171 G HN 0.698 nan 8.290 nan 0.000 0.549 172 N N 0.854 119.529 118.700 -0.043 0.000 2.515 172 N HA 0.036 4.774 4.740 -0.004 0.000 0.185 172 N C 0.843 176.343 175.510 -0.016 0.000 1.109 172 N CA 0.853 53.883 53.050 -0.032 0.000 0.903 172 N CB 0.534 38.977 38.487 -0.074 0.000 0.969 172 N HN 0.533 nan 8.380 nan 0.000 0.450 173 I N 1.895 122.444 120.570 -0.036 0.000 2.291 173 I HA 0.086 4.253 4.170 -0.004 0.000 0.290 173 I C -0.108 176.010 176.117 0.001 0.000 1.050 173 I CA -0.508 60.775 61.300 -0.028 0.000 1.245 173 I CB 1.321 39.269 38.000 -0.088 0.000 1.405 173 I HN -0.298 nan 8.210 nan 0.000 0.478 174 V N 6.442 126.373 119.914 0.027 0.000 2.479 174 V HA 0.115 4.233 4.120 -0.004 0.000 0.281 174 V C 1.113 177.240 176.094 0.055 0.000 1.031 174 V CA 0.330 62.654 62.300 0.040 0.000 1.038 174 V CB 0.912 32.752 31.823 0.028 0.000 0.981 174 V HN 0.939 nan 8.190 nan 0.000 0.478 175 A N 3.886 126.767 122.820 0.102 0.000 2.382 175 A HA 0.694 5.011 4.320 -0.004 0.000 0.228 175 A C 0.905 178.655 177.584 0.278 0.000 1.217 175 A CA 0.552 52.704 52.037 0.192 0.000 0.923 175 A CB 0.412 19.532 19.000 0.200 0.000 0.979 175 A HN 1.079 nan 8.150 nan 0.000 0.515 176 G N -0.001 108.937 108.800 0.229 0.000 2.755 176 G HA2 0.544 4.502 3.960 -0.004 0.000 0.297 176 G HA3 0.544 4.502 3.960 -0.004 0.000 0.297 176 G C -1.018 173.990 174.900 0.180 0.000 1.441 176 G CA -0.223 45.038 45.100 0.269 0.000 0.964 176 G HN 0.758 nan 8.290 nan 0.000 0.540 177 I N -1.244 119.394 120.570 0.113 0.000 2.865 177 I HA 0.968 5.135 4.170 -0.004 0.000 0.302 177 I C -0.364 175.839 176.117 0.144 0.000 1.140 177 I CA -1.539 59.833 61.300 0.119 0.000 1.021 177 I CB 2.604 40.627 38.000 0.039 0.000 1.233 177 I HN 0.922 nan 8.210 nan 0.000 0.427 178 A N 3.077 125.979 122.820 0.137 0.000 2.437 178 A HA 0.580 4.898 4.320 -0.004 0.000 0.293 178 A C -1.598 175.776 177.584 -0.351 0.000 1.038 178 A CA -0.560 51.396 52.037 -0.136 0.000 0.708 178 A CB 1.468 20.407 19.000 -0.102 0.000 1.251 178 A HN 0.715 nan 8.150 nan 0.000 0.409 179 N N 2.034 120.278 118.700 -0.760 0.000 2.699 179 N HA 0.153 4.890 4.740 -0.004 0.000 0.232 179 N C 0.550 175.660 175.510 -0.666 0.000 1.027 179 N CA -0.261 52.242 53.050 -0.912 0.000 0.920 179 N CB 0.885 38.468 38.487 -1.508 0.000 1.148 179 N HN 0.684 nan 8.380 nan 0.000 0.509 180 E N 0.832 120.767 120.200 -0.441 0.000 2.072 180 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 180 E C 1.491 177.983 176.600 -0.180 0.000 0.985 180 E CA 1.226 57.471 56.400 -0.258 0.000 0.801 180 E CB 0.062 29.710 29.700 -0.086 0.000 0.750 180 E HN 0.721 nan 8.360 nan 0.000 0.452 181 S N 1.114 116.696 115.700 -0.198 0.000 2.399 181 S HA -0.120 4.347 4.470 -0.004 0.000 0.231 181 S C 1.784 176.297 174.600 -0.145 0.000 1.022 181 S CA 1.021 59.135 58.200 -0.144 0.000 0.983 181 S CB -0.159 62.953 63.200 -0.146 0.000 0.803 181 S HN 0.125 nan 8.310 nan 0.000 0.480 182 K N 0.811 121.073 120.400 -0.230 0.000 2.393 182 K HA 0.200 4.517 4.320 -0.004 0.000 0.193 182 K C -0.167 176.372 176.600 -0.102 0.000 1.026 182 K CA 0.029 56.208 56.287 -0.179 0.000 1.064 182 K CB 0.021 32.355 32.500 -0.277 0.000 0.833 182 K HN 0.298 nan 8.250 nan 0.000 0.521 183 K N 1.031 121.355 120.400 -0.126 0.000 3.096 183 K HA -0.173 4.145 4.320 -0.004 0.000 0.266 183 K C -0.928 175.710 176.600 0.063 0.000 1.043 183 K CA 0.477 56.792 56.287 0.048 0.000 0.758 183 K CB -1.780 30.823 32.500 0.171 0.000 1.260 183 K HN 0.205 nan 8.250 nan 0.000 0.481 184 L N 1.273 122.345 121.223 -0.250 0.000 2.287 184 L HA 0.481 4.819 4.340 -0.004 0.000 0.287 184 L C -0.256 176.443 176.870 -0.285 0.000 1.022 184 L CA -0.852 53.957 54.840 -0.052 0.000 0.814 184 L CB 0.595 42.686 42.059 0.053 0.000 1.217 184 L HN -0.014 nan 8.230 nan 0.000 0.420 185 Y N 0.959 121.319 120.300 0.100 0.000 2.462 185 Y HA 0.705 5.253 4.550 -0.003 0.000 0.346 185 Y C 0.542 176.392 175.900 -0.083 0.000 0.976 185 Y CA -0.858 57.239 58.100 -0.005 0.000 1.044 185 Y CB 2.509 40.923 38.460 -0.076 0.000 1.230 185 Y HN 0.530 nan 8.280 nan 0.000 0.455 186 G N 0.785 109.609 108.800 0.039 0.000 2.566 186 G HA2 0.709 4.667 3.960 -0.004 0.000 0.311 186 G HA3 0.709 4.667 3.960 -0.004 0.000 0.311 186 G C -1.663 173.169 174.900 -0.113 0.000 1.322 186 G CA -0.933 44.115 45.100 -0.088 0.000 0.969 186 G HN 0.780 nan 8.290 nan 0.000 0.490 187 A N 1.798 124.466 122.820 -0.255 0.000 2.335 187 A HA 0.595 4.913 4.320 -0.004 0.000 0.304 187 A C 0.618 177.915 177.584 -0.479 0.000 1.118 187 A CA -0.591 51.169 52.037 -0.461 0.000 0.757 187 A CB 1.974 20.465 19.000 -0.850 0.000 1.188 187 A HN 0.592 nan 8.150 nan 0.000 0.460 188 Q N 1.749 121.375 119.800 -0.289 0.000 2.119 188 Q HA 0.025 4.362 4.340 -0.004 0.000 0.201 188 Q C 0.486 176.372 176.000 -0.189 0.000 0.972 188 Q CA 1.809 57.517 55.803 -0.158 0.000 0.847 188 Q CB -0.484 28.260 28.738 0.010 0.000 0.903 188 Q HN 0.815 nan 8.270 nan 0.000 0.433 189 F N -1.105 118.796 119.950 -0.081 0.000 2.373 189 F HA 0.375 4.900 4.527 -0.003 0.000 0.302 189 F C 0.206 175.908 175.800 -0.164 0.000 1.247 189 F CA -0.750 57.216 58.000 -0.057 0.000 1.169 189 F CB 0.230 39.250 39.000 0.033 0.000 1.309 189 F HN -0.082 nan 8.300 nan 0.000 0.537 190 H N 1.754 120.959 119.070 0.226 0.000 2.690 190 H HA 0.202 4.756 4.556 -0.004 0.000 0.280 190 H C -1.883 173.544 175.328 0.165 0.000 1.138 190 H CA -1.546 54.556 56.048 0.091 0.000 1.241 190 H CB 1.056 30.860 29.762 0.070 0.000 1.394 190 H HN 0.415 nan 8.280 nan 0.000 0.489 191 P HA -0.114 nan 4.420 nan 0.000 0.229 191 P C 1.171 178.545 177.300 0.123 0.000 1.160 191 P CA 0.728 63.947 63.100 0.198 0.000 0.777 191 P CB 0.445 32.216 31.700 0.118 0.000 0.814 192 E N 0.376 120.639 120.200 0.105 0.000 2.481 192 E HA 0.021 4.369 4.350 -0.004 0.000 0.195 192 E C 0.194 176.830 176.600 0.060 0.000 1.047 192 E CA 0.332 56.772 56.400 0.066 0.000 0.867 192 E CB -0.475 29.259 29.700 0.056 0.000 0.858 192 E HN 0.071 nan 8.360 nan 0.000 0.513 193 V N 1.064 121.029 119.914 0.084 0.000 2.483 193 V HA 0.388 4.505 4.120 -0.004 0.000 0.295 193 V C 1.630 177.754 176.094 0.051 0.000 1.035 193 V CA -0.239 62.093 62.300 0.053 0.000 0.896 193 V CB 1.510 33.357 31.823 0.041 0.000 0.986 193 V HN 0.178 nan 8.190 nan 0.000 0.447 194 G N 2.674 111.490 108.800 0.027 0.000 2.475 194 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.220 194 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.220 194 G C 1.203 176.114 174.900 0.018 0.000 1.125 194 G CA 0.737 45.848 45.100 0.019 0.000 0.755 194 G HN 0.677 nan 8.290 nan 0.000 0.565 195 L N 0.603 121.837 121.223 0.018 0.000 2.187 195 L HA -0.042 4.296 4.340 -0.004 0.000 0.213 195 L C 1.204 178.085 176.870 0.018 0.000 1.100 195 L CA 0.600 55.446 54.840 0.011 0.000 0.765 195 L CB -0.780 41.283 42.059 0.008 0.000 0.904 195 L HN 0.024 nan 8.230 nan 0.000 0.437 196 T N 0.358 114.943 114.554 0.052 0.000 2.775 196 T HA -0.015 4.333 4.350 -0.004 0.000 0.287 196 T C 1.141 175.857 174.700 0.026 0.000 0.909 196 T CA 0.009 62.141 62.100 0.054 0.000 1.081 196 T CB 1.019 69.983 68.868 0.159 0.000 0.891 196 T HN 0.246 nan 8.240 nan 0.000 0.544 197 E N 3.620 123.814 120.200 -0.012 0.000 2.048 197 E HA -0.232 4.115 4.350 -0.004 0.000 0.202 197 E C 0.771 177.373 176.600 0.002 0.000 1.021 197 E CA 1.274 57.666 56.400 -0.012 0.000 0.825 197 E CB 0.139 29.820 29.700 -0.031 0.000 0.756 197 E HN 0.460 nan 8.360 nan 0.000 0.454 198 N N -0.350 118.352 118.700 0.003 0.000 2.538 198 N HA 0.099 4.836 4.740 -0.004 0.000 0.291 198 N C 0.517 176.064 175.510 0.062 0.000 1.323 198 N CA 0.447 53.511 53.050 0.023 0.000 0.934 198 N CB 1.162 39.657 38.487 0.013 0.000 1.255 198 N HN 0.216 nan 8.380 nan 0.000 0.509 199 G N 1.074 109.919 108.800 0.076 0.000 2.408 199 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.217 199 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.217 199 G C 1.721 176.664 174.900 0.073 0.000 1.150 199 G CA 0.594 45.764 45.100 0.116 0.000 0.776 199 G HN 0.158 nan 8.290 nan 0.000 0.542 200 K N 0.470 120.891 120.400 0.035 0.000 2.147 200 K HA -0.002 4.316 4.320 -0.004 0.000 0.205 200 K C 2.575 179.168 176.600 -0.012 0.000 1.049 200 K CA 0.590 56.875 56.287 -0.002 0.000 0.936 200 K CB -0.774 31.717 32.500 -0.016 0.000 0.722 200 K HN 0.303 nan 8.250 nan 0.000 0.446 201 V N 1.542 121.467 119.914 0.019 0.000 2.358 201 V HA -0.201 3.917 4.120 -0.004 0.000 0.246 201 V C 2.329 178.448 176.094 0.041 0.000 1.047 201 V CA 1.351 63.666 62.300 0.024 0.000 1.035 201 V CB -0.375 31.476 31.823 0.046 0.000 0.658 201 V HN 0.161 nan 8.190 nan 0.000 0.452 202 I N -0.415 120.212 120.570 0.094 0.000 2.226 202 I HA -0.257 3.910 4.170 -0.004 0.000 0.245 202 I C 2.270 178.420 176.117 0.054 0.000 1.100 202 I CA 1.629 63.006 61.300 0.130 0.000 1.374 202 I CB -0.282 37.865 38.000 0.245 0.000 1.057 202 I HN 0.242 nan 8.210 nan 0.000 0.413 203 L N 0.267 121.506 121.223 0.027 0.000 2.093 203 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 203 L C 2.536 179.369 176.870 -0.061 0.000 1.085 203 L CA 1.233 56.082 54.840 0.014 0.000 0.755 203 L CB -0.512 41.542 42.059 -0.009 0.000 0.904 203 L HN 0.155 nan 8.230 nan 0.000 0.435 204 K N 0.304 120.605 120.400 -0.165 0.000 2.026 204 K HA -0.173 4.145 4.320 -0.004 0.000 0.208 204 K C 2.019 178.479 176.600 -0.232 0.000 1.048 204 K CA 1.450 57.506 56.287 -0.385 0.000 0.929 204 K CB 0.012 32.321 32.500 -0.319 0.000 0.713 204 K HN 0.198 nan 8.250 nan 0.000 0.439 205 N N 0.306 118.957 118.700 -0.081 0.000 2.037 205 N HA -0.226 4.511 4.740 -0.004 0.000 0.196 205 N C 1.645 177.121 175.510 -0.056 0.000 1.034 205 N CA 1.576 54.600 53.050 -0.044 0.000 0.861 205 N CB -0.570 37.896 38.487 -0.034 0.000 1.039 205 N HN 0.203 nan 8.380 nan 0.000 0.427 206 F N 1.499 121.341 119.950 -0.180 0.000 2.075 206 F HA -0.038 4.486 4.527 -0.005 0.000 0.297 206 F C 2.157 177.912 175.800 -0.075 0.000 1.113 206 F CA 1.131 59.027 58.000 -0.174 0.000 1.218 206 F CB -0.399 38.505 39.000 -0.160 0.000 0.984 206 F HN -0.062 nan 8.300 nan 0.000 0.472 207 L N -1.323 119.820 121.223 -0.133 0.000 2.044 207 L HA -0.213 4.124 4.340 -0.004 0.000 0.205 207 L C 2.399 179.300 176.870 0.052 0.000 1.075 207 L CA 1.431 56.195 54.840 -0.126 0.000 0.747 207 L CB -1.004 41.056 42.059 0.003 0.000 0.903 207 L HN 0.219 nan 8.230 nan 0.000 0.435 208 Y N -0.192 120.061 120.300 -0.079 0.000 2.163 208 Y HA -0.146 4.402 4.550 -0.004 0.000 0.288 208 Y C 2.504 178.354 175.900 -0.083 0.000 1.112 208 Y CA 0.080 58.147 58.100 -0.055 0.000 1.104 208 Y CB -0.051 38.403 38.460 -0.009 0.000 1.016 208 Y HN 0.159 nan 8.280 nan 0.000 0.497 209 D N 0.442 120.899 120.400 0.095 0.000 2.103 209 D HA -0.096 4.542 4.640 -0.004 0.000 0.199 209 D C 2.036 178.308 176.300 -0.046 0.000 0.978 209 D CA 1.231 55.243 54.000 0.021 0.000 0.829 209 D CB -0.255 40.551 40.800 0.009 0.000 0.981 209 D HN 0.298 nan 8.370 nan 0.000 0.464 210 I N 0.748 121.242 120.570 -0.126 0.000 2.277 210 I HA -0.109 4.059 4.170 -0.004 0.000 0.243 210 I C 2.243 178.242 176.117 -0.197 0.000 1.094 210 I CA 1.004 62.209 61.300 -0.159 0.000 1.393 210 I CB -0.042 37.818 38.000 -0.233 0.000 1.078 210 I HN -0.084 nan 8.210 nan 0.000 0.417 211 A N -0.070 122.550 122.820 -0.332 0.000 2.147 211 A HA 0.321 4.639 4.320 -0.004 0.000 0.211 211 A C 1.859 179.370 177.584 -0.122 0.000 1.160 211 A CA 0.760 52.624 52.037 -0.287 0.000 0.781 211 A CB -0.410 18.302 19.000 -0.481 0.000 0.842 211 A HN 0.543 nan 8.150 nan 0.000 0.475 212 G N -1.296 107.461 108.800 -0.072 0.000 2.147 212 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.244 212 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.244 212 G C 0.246 175.136 174.900 -0.017 0.000 1.005 212 G CA 0.109 45.191 45.100 -0.031 0.000 0.713 212 G HN 0.631 nan 8.290 nan 0.000 0.515 213 C N 1.411 120.722 119.300 0.018 0.000 2.662 213 C HA 0.582 5.040 4.460 -0.004 0.000 0.420 213 C C 1.540 176.529 174.990 -0.001 0.000 1.314 213 C CA 0.239 59.288 59.018 0.051 0.000 1.963 213 C CB 0.551 28.368 27.740 0.127 0.000 2.686 213 C HN 1.095 nan 8.230 nan 0.000 0.609 214 S N 1.995 117.672 115.700 -0.039 0.000 2.537 214 S HA 0.464 4.932 4.470 -0.004 0.000 0.275 214 S C 0.569 175.109 174.600 -0.099 0.000 1.272 214 S CA -0.029 58.084 58.200 -0.145 0.000 1.050 214 S CB 1.207 64.345 63.200 -0.103 0.000 0.961 214 S HN 1.038 nan 8.310 nan 0.000 0.496 215 G N 2.558 111.173 108.800 -0.308 0.000 3.530 215 G HA2 0.411 4.369 3.960 -0.004 0.000 0.269 215 G HA3 0.411 4.369 3.960 -0.004 0.000 0.269 215 G C 0.220 175.188 174.900 0.114 0.000 1.314 215 G CA -0.117 45.008 45.100 0.042 0.000 1.441 215 G HN 1.043 nan 8.290 nan 0.000 0.595 216 T N -1.450 113.116 114.554 0.020 0.000 2.900 216 T HA 0.737 5.085 4.350 -0.004 0.000 0.295 216 T C -0.583 174.099 174.700 -0.031 0.000 1.044 216 T CA -1.004 61.003 62.100 -0.154 0.000 0.995 216 T CB 1.974 70.706 68.868 -0.227 0.000 1.072 216 T HN 0.310 nan 8.240 nan 0.000 0.473 217 F N -0.867 119.020 119.950 -0.105 0.000 2.611 217 F HA 0.863 5.387 4.527 -0.004 0.000 0.324 217 F C -0.105 175.655 175.800 -0.067 0.000 1.061 217 F CA -1.170 56.796 58.000 -0.057 0.000 0.954 217 F CB 1.608 40.582 39.000 -0.044 0.000 1.301 217 F HN 0.704 nan 8.300 nan 0.000 0.482 218 T N 1.996 116.644 114.554 0.156 0.000 2.791 218 T HA 0.680 5.027 4.350 -0.004 0.000 0.288 218 T C -0.832 173.964 174.700 0.161 0.000 0.999 218 T CA -0.340 61.800 62.100 0.066 0.000 0.952 218 T CB 0.420 69.293 68.868 0.010 0.000 0.938 218 T HN 1.086 nan 8.240 nan 0.000 0.444 219 V N 0.000 120.007 119.914 0.156 0.000 2.409 219 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 219 V CA 0.000 62.385 62.300 0.142 0.000 1.235 219 V CB 0.000 31.946 31.823 0.205 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556