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 1yk3_1_H DATA FIRST_RESID 10 DATA SEQUENCE ADDALVRLAR ERFDLPDQVR RLARPPVPSL EPPYGLRVAQ LTDAEMLAEW DATA SEQUENCE MNRPHLAAAW EYDWPASRWR QHLNAQLEGT YSLPLIGSWH GTDGGYLELY DATA SEQUENCE WAAKDLISHY YDADPYDLGL HAAIADLSKV NRGFGPLLLP RIVASVFANE DATA SEQUENCE PRCRRIMFDP DHRNTATRRL CEWAGCKFLG EHDTTNRRMA LYALEAP 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.584 177.584 -0.001 0.000 1.274 10 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 10 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 11 D N 0.458 120.861 120.400 0.004 0.000 2.336 11 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 11 D C 0.015 176.318 176.300 0.006 0.000 1.120 11 D CA 0.295 54.300 54.000 0.008 0.000 0.839 11 D CB 0.421 41.230 40.800 0.014 0.000 0.932 11 D HN 0.496 nan 8.370 nan 0.000 0.509 12 D N 0.600 121.000 120.400 0.001 0.000 2.277 12 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 12 D C 0.902 177.199 176.300 -0.005 0.000 0.970 12 D CA 0.295 54.295 54.000 -0.001 0.000 0.874 12 D CB 0.517 41.315 40.800 -0.003 0.000 0.982 12 D HN 0.039 nan 8.370 nan 0.000 0.504 13 A N 1.590 124.405 122.820 -0.009 0.000 2.415 13 A HA 0.322 4.642 4.320 -0.000 0.000 0.309 13 A C -0.283 177.292 177.584 -0.015 0.000 1.356 13 A CA -0.331 51.697 52.037 -0.015 0.000 0.998 13 A CB -0.141 18.847 19.000 -0.021 0.000 1.145 13 A HN 0.085 nan 8.150 nan 0.000 0.545 14 L N 5.149 126.366 121.223 -0.009 0.000 2.315 14 L HA 0.378 4.717 4.340 -0.000 0.000 0.283 14 L C 0.483 177.351 176.870 -0.004 0.000 1.089 14 L CA 0.118 54.958 54.840 -0.000 0.000 0.833 14 L CB 0.879 42.944 42.059 0.010 0.000 1.170 14 L HN 0.623 nan 8.230 nan 0.000 0.442 15 V N 3.205 123.111 119.914 -0.012 0.000 3.185 15 V HA 0.421 4.541 4.120 -0.000 0.000 0.305 15 V C 0.355 176.466 176.094 0.029 0.000 1.090 15 V CA -0.774 61.513 62.300 -0.022 0.000 1.107 15 V CB 0.630 32.407 31.823 -0.077 0.000 1.061 15 V HN 0.885 nan 8.190 nan 0.000 0.480 16 R N 1.950 122.473 120.500 0.038 0.000 2.294 16 R HA 0.549 4.889 4.340 -0.000 0.000 0.319 16 R C -0.827 175.533 176.300 0.099 0.000 0.984 16 R CA -0.730 55.441 56.100 0.117 0.000 0.861 16 R CB 0.883 31.263 30.300 0.134 0.000 1.104 16 R HN 0.873 nan 8.270 nan 0.000 0.451 17 L N 5.044 126.352 121.223 0.143 0.000 2.369 17 L HA 0.146 4.486 4.340 -0.000 0.000 0.279 17 L C 1.559 178.473 176.870 0.073 0.000 1.108 17 L CA -0.207 54.722 54.840 0.147 0.000 0.852 17 L CB 1.273 43.483 42.059 0.251 0.000 1.169 17 L HN 0.902 nan 8.230 nan 0.000 0.452 18 A N 4.253 127.120 122.820 0.078 0.000 1.986 18 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 18 A C 2.127 179.725 177.584 0.024 0.000 1.171 18 A CA 1.563 53.630 52.037 0.051 0.000 0.640 18 A CB -0.320 18.722 19.000 0.071 0.000 0.811 18 A HN 0.814 nan 8.150 nan 0.000 0.451 19 R N -0.465 120.065 120.500 0.049 0.000 2.317 19 R HA 0.131 4.471 4.340 -0.000 0.000 0.208 19 R C 0.340 176.543 176.300 -0.161 0.000 0.914 19 R CA 0.031 56.143 56.100 0.021 0.000 1.060 19 R CB 0.144 30.503 30.300 0.099 0.000 1.015 19 R HN 0.674 nan 8.270 nan 0.000 0.498 20 E N 2.037 122.007 120.200 -0.384 0.000 2.259 20 E HA 0.044 4.394 4.350 -0.000 0.000 0.281 20 E C -0.572 175.486 176.600 -0.903 0.000 1.037 20 E CA -0.365 55.483 56.400 -0.920 0.000 0.854 20 E CB 0.747 29.797 29.700 -1.084 0.000 1.051 20 E HN -0.013 nan 8.360 nan 0.000 0.409 21 R N 4.231 124.303 120.500 -0.713 0.000 2.254 21 R HA 0.176 4.515 4.340 -0.000 0.000 0.318 21 R C -0.340 175.673 176.300 -0.478 0.000 1.031 21 R CA -0.241 55.581 56.100 -0.463 0.000 0.905 21 R CB 0.433 30.574 30.300 -0.264 0.000 1.050 21 R HN 0.574 nan 8.270 nan 0.000 0.456 22 F N 0.572 120.482 119.950 -0.066 0.000 2.678 22 F HA 0.150 4.677 4.527 -0.001 0.000 0.291 22 F C 0.532 176.306 175.800 -0.043 0.000 1.123 22 F CA -0.250 57.716 58.000 -0.057 0.000 1.395 22 F CB 0.280 39.255 39.000 -0.042 0.000 1.121 22 F HN 0.475 nan 8.300 nan 0.000 0.592 23 D N 1.951 122.423 120.400 0.120 0.000 2.468 23 D HA 0.441 5.081 4.640 -0.000 0.000 0.218 23 D C -0.885 175.420 176.300 0.008 0.000 1.155 23 D CA 0.088 54.126 54.000 0.064 0.000 0.924 23 D CB -0.036 40.802 40.800 0.062 0.000 1.029 23 D HN 0.010 nan 8.370 nan 0.000 0.515 24 L N 1.478 122.698 121.223 -0.005 0.000 2.409 24 L HA 0.755 5.095 4.340 -0.000 0.000 0.255 24 L C -2.596 174.245 176.870 -0.049 0.000 1.027 24 L CA -2.315 52.498 54.840 -0.045 0.000 0.834 24 L CB -0.126 41.891 42.059 -0.070 0.000 1.426 24 L HN -0.064 nan 8.230 nan 0.000 0.411 25 P HA 0.111 nan 4.420 nan 0.000 0.269 25 P C -0.368 176.888 177.300 -0.074 0.000 1.211 25 P CA 0.064 63.121 63.100 -0.070 0.000 0.781 25 P CB 0.505 32.153 31.700 -0.087 0.000 0.877 26 D N -0.310 120.052 120.400 -0.063 0.000 2.097 26 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 26 D C 1.833 178.080 176.300 -0.088 0.000 0.984 26 D CA 1.126 55.090 54.000 -0.061 0.000 0.826 26 D CB -0.282 40.491 40.800 -0.045 0.000 0.973 26 D HN 0.542 nan 8.370 nan 0.000 0.460 27 Q N 0.570 120.312 119.800 -0.097 0.000 2.077 27 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 27 Q C 1.908 177.773 176.000 -0.225 0.000 0.989 27 Q CA 1.485 57.209 55.803 -0.131 0.000 0.853 27 Q CB 0.001 28.672 28.738 -0.111 0.000 0.907 27 Q HN 0.175 nan 8.270 nan 0.000 0.418 28 V N 0.803 120.578 119.914 -0.233 0.000 2.307 28 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 28 V C 2.524 178.462 176.094 -0.261 0.000 1.045 28 V CA 2.090 64.201 62.300 -0.315 0.000 1.024 28 V CB -0.766 30.915 31.823 -0.237 0.000 0.651 28 V HN 0.409 nan 8.190 nan 0.000 0.449 29 R N 0.136 120.545 120.500 -0.151 0.000 2.127 29 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 29 R C 2.348 178.596 176.300 -0.086 0.000 1.134 29 R CA 1.537 57.585 56.100 -0.087 0.000 0.975 29 R CB -0.142 30.131 30.300 -0.045 0.000 0.865 29 R HN 0.397 nan 8.270 nan 0.000 0.447 30 R N 0.059 120.491 120.500 -0.113 0.000 2.299 30 R HA 0.130 4.470 4.340 -0.000 0.000 0.197 30 R C 0.219 176.450 176.300 -0.114 0.000 0.971 30 R CA -0.089 55.959 56.100 -0.087 0.000 1.030 30 R CB 0.039 30.297 30.300 -0.070 0.000 0.932 30 R HN 0.169 nan 8.270 nan 0.000 0.477 31 L N 1.315 122.396 121.223 -0.236 0.000 2.490 31 L HA 0.044 4.383 4.340 -0.000 0.000 0.274 31 L C 0.747 177.570 176.870 -0.079 0.000 1.201 31 L CA -0.376 54.274 54.840 -0.318 0.000 0.869 31 L CB 0.492 42.027 42.059 -0.874 0.000 1.123 31 L HN 0.129 nan 8.230 nan 0.000 0.484 32 A N 5.050 127.910 122.820 0.067 0.000 2.280 32 A HA 0.338 4.658 4.320 -0.000 0.000 0.268 32 A C 0.258 178.075 177.584 0.389 0.000 1.111 32 A CA -0.484 51.665 52.037 0.186 0.000 0.814 32 A CB 0.323 19.423 19.000 0.166 0.000 1.093 32 A HN 0.820 nan 8.150 nan 0.000 0.498 33 R N 0.196 120.876 120.500 0.301 0.000 2.679 33 R HA 0.110 4.449 4.340 -0.000 0.000 0.268 33 R C -2.668 173.777 176.300 0.241 0.000 1.044 33 R CA -0.685 55.588 56.100 0.289 0.000 1.105 33 R CB -0.461 29.933 30.300 0.155 0.000 0.989 33 R HN 0.332 nan 8.270 nan 0.000 0.447 34 P HA 0.038 nan 4.420 nan 0.000 0.264 34 P C -2.273 174.970 177.300 -0.096 0.000 1.183 34 P CA -0.534 62.388 63.100 -0.297 0.000 0.763 34 P CB 0.208 31.551 31.700 -0.594 0.000 0.807 35 P HA -0.008 nan 4.420 nan 0.000 0.271 35 P C -0.619 176.657 177.300 -0.039 0.000 1.218 35 P CA 0.083 63.184 63.100 0.000 0.000 0.780 35 P CB 0.525 32.249 31.700 0.041 0.000 0.901 36 V N 5.047 124.955 119.914 -0.010 0.000 2.479 36 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 36 V C -1.306 174.780 176.094 -0.013 0.000 1.031 36 V CA -0.992 61.301 62.300 -0.012 0.000 1.038 36 V CB -0.021 31.810 31.823 0.013 0.000 0.981 36 V HN 0.630 nan 8.190 nan 0.000 0.478 37 P HA 0.302 nan 4.420 nan 0.000 0.277 37 P C -0.608 176.692 177.300 0.000 0.000 1.240 37 P CA -0.308 62.775 63.100 -0.028 0.000 0.798 37 P CB 1.395 33.057 31.700 -0.062 0.000 0.979 38 S N 1.648 117.355 115.700 0.010 0.000 2.568 38 S HA 0.705 5.174 4.470 -0.000 0.000 0.302 38 S C -0.528 174.095 174.600 0.039 0.000 1.082 38 S CA -0.907 57.312 58.200 0.032 0.000 1.009 38 S CB 1.101 64.324 63.200 0.039 0.000 1.069 38 S HN 0.363 nan 8.310 nan 0.000 0.500 39 L N 2.050 123.316 121.223 0.070 0.000 2.376 39 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 39 L C -0.211 176.747 176.870 0.147 0.000 0.987 39 L CA -0.735 54.164 54.840 0.098 0.000 0.828 39 L CB 1.824 43.959 42.059 0.127 0.000 1.249 39 L HN 0.707 nan 8.230 nan 0.000 0.409 40 E N 3.530 123.814 120.200 0.141 0.000 2.442 40 E HA 0.107 4.457 4.350 -0.000 0.000 0.262 40 E C -2.238 174.485 176.600 0.206 0.000 1.004 40 E CA -1.477 55.011 56.400 0.147 0.000 0.928 40 E CB 0.245 30.020 29.700 0.125 0.000 0.937 40 E HN 0.251 nan 8.360 nan 0.000 0.446 41 P HA -0.012 nan 4.420 nan 0.000 0.268 41 P C -1.722 175.656 177.300 0.129 0.000 1.208 41 P CA -0.625 62.547 63.100 0.121 0.000 0.777 41 P CB 0.046 31.787 31.700 0.069 0.000 0.875 42 P HA 0.006 nan 4.420 nan 0.000 0.253 42 P C -0.688 176.630 177.300 0.030 0.000 1.281 42 P CA 0.581 63.682 63.100 0.001 0.000 0.792 42 P CB 0.028 31.707 31.700 -0.035 0.000 1.193 43 Y N 0.612 121.091 120.300 0.299 0.000 2.352 43 Y HA 0.621 5.171 4.550 -0.000 0.000 0.326 43 Y C 1.305 177.311 175.900 0.177 0.000 1.166 43 Y CA -0.109 58.159 58.100 0.280 0.000 1.182 43 Y CB 1.568 40.143 38.460 0.192 0.000 1.216 43 Y HN -0.084 nan 8.280 nan 0.000 0.474 44 G N 2.320 111.329 108.800 0.349 0.000 2.659 44 G HA2 0.708 4.668 3.960 -0.000 0.000 0.296 44 G HA3 0.708 4.668 3.960 -0.000 0.000 0.296 44 G C -2.109 172.904 174.900 0.189 0.000 1.369 44 G CA -0.799 44.432 45.100 0.218 0.000 0.937 44 G HN 0.524 nan 8.290 nan 0.000 0.485 45 L N 1.061 122.364 121.223 0.133 0.000 2.438 45 L HA 0.687 5.027 4.340 -0.000 0.000 0.270 45 L C -0.187 176.734 176.870 0.085 0.000 0.972 45 L CA -0.938 53.966 54.840 0.106 0.000 0.831 45 L CB 2.525 44.628 42.059 0.073 0.000 1.273 45 L HN 0.869 nan 8.230 nan 0.000 0.405 46 R N 2.049 122.600 120.500 0.086 0.000 2.808 46 R HA 0.737 5.076 4.340 -0.000 0.000 0.272 46 R C -1.380 174.963 176.300 0.071 0.000 0.995 46 R CA -0.909 55.235 56.100 0.072 0.000 0.917 46 R CB 1.714 32.059 30.300 0.074 0.000 1.217 46 R HN 0.173 nan 8.270 nan 0.000 0.471 47 V N 1.663 121.614 119.914 0.061 0.000 2.740 47 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 47 V C 0.903 177.047 176.094 0.083 0.000 1.054 47 V CA 0.212 62.550 62.300 0.065 0.000 1.106 47 V CB 0.982 32.838 31.823 0.054 0.000 0.957 47 V HN 0.934 nan 8.190 nan 0.000 0.486 48 A N 5.074 127.961 122.820 0.112 0.000 2.366 48 A HA 0.533 4.852 4.320 -0.000 0.000 0.249 48 A C -0.013 177.627 177.584 0.094 0.000 1.084 48 A CA -0.327 51.785 52.037 0.126 0.000 0.794 48 A CB 0.376 19.508 19.000 0.220 0.000 1.034 48 A HN 0.773 nan 8.150 nan 0.000 0.491 49 Q N 0.146 119.986 119.800 0.067 0.000 2.359 49 Q HA 0.408 4.748 4.340 -0.000 0.000 0.275 49 Q C 0.979 177.009 176.000 0.050 0.000 1.082 49 Q CA -0.737 55.097 55.803 0.051 0.000 0.849 49 Q CB 1.549 30.305 28.738 0.031 0.000 1.377 49 Q HN 0.711 nan 8.270 nan 0.000 0.452 50 L N 0.332 121.584 121.223 0.049 0.000 2.131 50 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 50 L C 1.804 178.691 176.870 0.029 0.000 1.092 50 L CA 1.772 56.643 54.840 0.052 0.000 0.759 50 L CB -0.547 41.539 42.059 0.046 0.000 0.903 50 L HN 0.712 nan 8.230 nan 0.000 0.435 51 T N -4.478 110.081 114.554 0.009 0.000 3.163 51 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 51 T C 1.152 175.819 174.700 -0.054 0.000 1.156 51 T CA 0.470 62.560 62.100 -0.015 0.000 1.072 51 T CB -0.232 68.628 68.868 -0.014 0.000 0.937 51 T HN 0.233 nan 8.240 nan 0.000 0.528 52 D N 1.076 121.439 120.400 -0.062 0.000 2.349 52 D HA 0.264 4.904 4.640 -0.000 0.000 0.215 52 D C 2.226 178.390 176.300 -0.226 0.000 1.016 52 D CA 0.543 54.450 54.000 -0.155 0.000 0.870 52 D CB -0.024 40.696 40.800 -0.134 0.000 0.917 52 D HN 0.496 nan 8.370 nan 0.000 0.524 53 A N 1.367 124.128 122.820 -0.098 0.000 1.859 53 A HA -0.275 4.044 4.320 -0.000 0.000 0.217 53 A C 2.121 179.603 177.584 -0.169 0.000 1.198 53 A CA 1.732 53.738 52.037 -0.052 0.000 0.629 53 A CB -0.566 18.490 19.000 0.094 0.000 0.830 53 A HN 0.068 nan 8.150 nan 0.000 0.446 54 E N -0.912 119.211 120.200 -0.129 0.000 2.048 54 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 54 E C 2.071 178.507 176.600 -0.272 0.000 1.021 54 E CA 1.973 58.289 56.400 -0.140 0.000 0.825 54 E CB -0.350 29.289 29.700 -0.101 0.000 0.756 54 E HN 0.653 nan 8.360 nan 0.000 0.454 55 M N -0.282 119.085 119.600 -0.388 0.000 2.065 55 M HA -0.212 4.267 4.480 -0.000 0.000 0.259 55 M C 1.957 177.658 176.300 -0.998 0.000 1.069 55 M CA 1.614 56.529 55.300 -0.642 0.000 1.110 55 M CB -0.133 32.030 32.600 -0.729 0.000 1.328 55 M HN 0.148 nan 8.290 nan 0.000 0.405 56 L N 0.090 120.689 121.223 -1.040 0.000 2.083 56 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 56 L C 2.797 179.002 176.870 -1.108 0.000 1.083 56 L CA 1.166 55.245 54.840 -1.269 0.000 0.752 56 L CB -1.104 40.030 42.059 -1.542 0.000 0.899 56 L HN 0.448 nan 8.230 nan 0.000 0.433 57 A N -0.320 122.020 122.820 -0.800 0.000 1.883 57 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 57 A C 2.353 179.835 177.584 -0.171 0.000 1.186 57 A CA 1.935 53.755 52.037 -0.362 0.000 0.624 57 A CB -0.536 18.440 19.000 -0.039 0.000 0.822 57 A HN 0.431 nan 8.150 nan 0.000 0.444 58 E N -0.957 119.140 120.200 -0.171 0.000 2.051 58 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 58 E C 1.884 178.538 176.600 0.091 0.000 0.991 58 E CA 1.406 57.792 56.400 -0.023 0.000 0.799 58 E CB -0.305 29.387 29.700 -0.013 0.000 0.748 58 E HN 0.712 nan 8.360 nan 0.000 0.449 59 W N 0.729 121.901 121.300 -0.214 0.000 2.315 59 W HA -0.178 4.481 4.660 -0.001 0.000 0.323 59 W C 2.438 178.837 176.519 -0.200 0.000 1.233 59 W CA 0.847 58.063 57.345 -0.215 0.000 1.267 59 W CB -1.173 28.085 29.460 -0.335 0.000 1.160 59 W HN 0.164 nan 8.180 nan 0.000 0.474 60 M N -0.196 119.392 119.600 -0.018 0.000 2.279 60 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 60 M C 1.128 177.475 176.300 0.079 0.000 1.062 60 M CA 1.246 56.544 55.300 -0.004 0.000 1.099 60 M CB -1.511 31.135 32.600 0.077 0.000 1.394 60 M HN 0.032 nan 8.290 nan 0.000 0.426 61 N N 0.727 119.480 118.700 0.090 0.000 2.434 61 N HA 0.003 4.742 4.740 -0.000 0.000 0.196 61 N C 0.083 175.652 175.510 0.099 0.000 1.183 61 N CA 0.266 53.377 53.050 0.101 0.000 0.849 61 N CB 0.287 38.835 38.487 0.101 0.000 0.992 61 N HN 0.195 nan 8.380 nan 0.000 0.460 62 R N 0.896 121.473 120.500 0.128 0.000 2.500 62 R HA 0.233 4.573 4.340 -0.000 0.000 0.277 62 R C -1.143 175.279 176.300 0.202 0.000 1.026 62 R CA -1.850 54.346 56.100 0.160 0.000 1.058 62 R CB 0.063 30.522 30.300 0.266 0.000 1.078 62 R HN -0.005 nan 8.270 nan 0.000 0.509 63 P HA -0.265 nan 4.420 nan 0.000 0.212 63 P C 1.063 178.477 177.300 0.191 0.000 1.174 63 P CA 1.957 65.112 63.100 0.092 0.000 0.934 63 P CB -0.355 31.338 31.700 -0.011 0.000 0.791 64 H N -0.839 118.223 119.070 -0.014 0.000 2.431 64 H HA -0.078 4.477 4.556 -0.000 0.000 0.297 64 H C 2.067 177.399 175.328 0.007 0.000 1.115 64 H CA 0.897 56.937 56.048 -0.013 0.000 1.277 64 H CB -0.945 28.795 29.762 -0.037 0.000 1.372 64 H HN 0.159 nan 8.280 nan 0.000 0.516 65 L N 0.193 121.442 121.223 0.042 0.000 2.357 65 L HA 0.222 4.562 4.340 -0.000 0.000 0.211 65 L C 2.983 179.900 176.870 0.078 0.000 1.075 65 L CA 0.431 55.234 54.840 -0.062 0.000 0.830 65 L CB -0.194 41.713 42.059 -0.253 0.000 0.996 65 L HN 0.382 nan 8.230 nan 0.000 0.467 66 A N 0.578 123.454 122.820 0.095 0.000 1.978 66 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 66 A C 2.450 180.073 177.584 0.065 0.000 1.170 66 A CA 1.878 53.964 52.037 0.082 0.000 0.636 66 A CB -0.454 18.594 19.000 0.079 0.000 0.810 66 A HN 0.394 nan 8.150 nan 0.000 0.448 67 A N -0.365 122.496 122.820 0.068 0.000 1.843 67 A HA 0.324 4.644 4.320 -0.000 0.000 0.213 67 A C 2.518 180.119 177.584 0.030 0.000 1.202 67 A CA 1.736 53.799 52.037 0.043 0.000 0.607 67 A CB -1.079 17.947 19.000 0.043 0.000 0.847 67 A HN 0.966 nan 8.150 nan 0.000 0.445 68 A N -1.703 121.153 122.820 0.061 0.000 1.872 68 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 68 A C 0.673 178.247 177.584 -0.018 0.000 1.187 68 A CA 0.677 52.742 52.037 0.046 0.000 0.614 68 A CB -0.510 18.568 19.000 0.131 0.000 0.826 68 A HN 0.595 nan 8.150 nan 0.000 0.442 69 W N 1.487 122.674 121.300 -0.188 0.000 2.292 69 W HA 0.498 5.158 4.660 -0.000 0.000 0.352 69 W C -0.164 176.164 176.519 -0.318 0.000 0.962 69 W CA -0.594 56.547 57.345 -0.340 0.000 1.496 69 W CB 0.209 29.515 29.460 -0.257 0.000 1.381 69 W HN 0.339 nan 8.180 nan 0.000 0.363 70 E N 1.841 121.921 120.200 -0.199 0.000 2.565 70 E HA -0.130 4.219 4.350 -0.000 0.000 0.212 70 E C -0.185 176.417 176.600 0.003 0.000 1.341 70 E CA 0.487 56.850 56.400 -0.061 0.000 1.236 70 E CB -0.402 29.284 29.700 -0.023 0.000 1.246 70 E HN 0.600 nan 8.360 nan 0.000 0.446 71 Y N 0.778 120.816 120.300 -0.437 0.000 2.722 71 Y HA 0.058 4.607 4.550 -0.001 0.000 0.314 71 Y C 0.416 175.873 175.900 -0.739 0.000 1.008 71 Y CA -0.998 56.382 58.100 -1.200 0.000 1.294 71 Y CB 0.353 38.164 38.460 -1.082 0.000 1.231 71 Y HN 0.185 nan 8.280 nan 0.000 0.558 72 D N -0.172 120.078 120.400 -0.250 0.000 2.885 72 D HA -0.053 4.587 4.640 -0.000 0.000 0.234 72 D C -0.085 176.294 176.300 0.133 0.000 1.129 72 D CA -0.017 53.996 54.000 0.023 0.000 0.991 72 D CB -0.267 40.567 40.800 0.057 0.000 1.137 72 D HN 0.231 nan 8.370 nan 0.000 0.459 73 W N 1.268 122.719 121.300 0.253 0.000 2.225 73 W HA 0.362 5.022 4.660 -0.001 0.000 0.377 73 W C -1.977 174.683 176.519 0.235 0.000 1.418 73 W CA -2.325 55.104 57.345 0.140 0.000 1.562 73 W CB -0.864 28.555 29.460 -0.069 0.000 1.297 73 W HN 0.027 nan 8.180 nan 0.000 0.686 74 P HA 0.247 nan 4.420 nan 0.000 0.285 74 P C 0.253 177.740 177.300 0.311 0.000 1.269 74 P CA -0.049 63.218 63.100 0.277 0.000 0.844 74 P CB 1.423 33.221 31.700 0.163 0.000 1.094 75 A N 1.713 124.661 122.820 0.213 0.000 1.915 75 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 75 A C 2.547 180.239 177.584 0.180 0.000 1.198 75 A CA 2.885 55.031 52.037 0.182 0.000 0.647 75 A CB -1.868 17.178 19.000 0.077 0.000 0.825 75 A HN 0.627 nan 8.150 nan 0.000 0.456 76 S N -1.015 114.751 115.700 0.111 0.000 2.374 76 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 76 S C 2.225 176.847 174.600 0.037 0.000 1.037 76 S CA 2.105 60.341 58.200 0.060 0.000 1.024 76 S CB -0.352 62.865 63.200 0.029 0.000 0.861 76 S HN 0.588 nan 8.310 nan 0.000 0.456 77 R N -0.312 120.204 120.500 0.027 0.000 2.090 77 R HA 0.050 4.389 4.340 -0.000 0.000 0.228 77 R C 1.854 178.085 176.300 -0.115 0.000 1.110 77 R CA 1.662 57.671 56.100 -0.151 0.000 0.973 77 R CB -1.170 28.955 30.300 -0.291 0.000 0.869 77 R HN 0.603 nan 8.270 nan 0.000 0.440 78 W N 0.581 121.943 121.300 0.104 0.000 2.374 78 W HA -0.026 4.634 4.660 -0.000 0.000 0.288 78 W C 2.423 179.013 176.519 0.118 0.000 1.218 78 W CA 1.702 59.164 57.345 0.195 0.000 1.245 78 W CB -0.136 29.413 29.460 0.147 0.000 1.126 78 W HN 0.126 nan 8.180 nan 0.000 0.545 79 R N 0.294 120.947 120.500 0.254 0.000 2.091 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 79 R C 2.111 178.469 176.300 0.097 0.000 1.136 79 R CA 2.010 58.203 56.100 0.155 0.000 0.959 79 R CB -0.336 30.018 30.300 0.091 0.000 0.856 79 R HN 0.259 nan 8.270 nan 0.000 0.437 80 Q N -1.468 118.347 119.800 0.025 0.000 2.079 80 Q HA -0.226 4.113 4.340 -0.000 0.000 0.200 80 Q C 1.999 177.997 176.000 -0.003 0.000 0.974 80 Q CA 1.758 57.545 55.803 -0.028 0.000 0.840 80 Q CB -0.238 28.428 28.738 -0.120 0.000 0.898 80 Q HN 0.483 nan 8.270 nan 0.000 0.430 81 H N 0.870 119.852 119.070 -0.146 0.000 2.319 81 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 81 H C 1.823 177.206 175.328 0.091 0.000 1.092 81 H CA 1.568 57.552 56.048 -0.106 0.000 1.302 81 H CB -0.193 29.428 29.762 -0.235 0.000 1.373 81 H HN 0.106 nan 8.280 nan 0.000 0.497 82 L N -0.290 121.027 121.223 0.157 0.000 2.017 82 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 82 L C 2.482 179.395 176.870 0.073 0.000 1.073 82 L CA 1.697 56.629 54.840 0.154 0.000 0.745 82 L CB -0.605 41.596 42.059 0.238 0.000 0.894 82 L HN 0.354 nan 8.230 nan 0.000 0.432 83 N N 0.200 118.940 118.700 0.067 0.000 2.036 83 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 83 N C 1.790 177.324 175.510 0.041 0.000 1.037 83 N CA 1.818 54.898 53.050 0.049 0.000 0.855 83 N CB -0.154 38.357 38.487 0.039 0.000 1.033 83 N HN 0.301 nan 8.380 nan 0.000 0.423 84 A N 0.100 122.937 122.820 0.028 0.000 1.908 84 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 84 A C 2.149 179.776 177.584 0.072 0.000 1.181 84 A CA 1.675 53.743 52.037 0.052 0.000 0.627 84 A CB -0.739 18.294 19.000 0.055 0.000 0.818 84 A HN 0.541 nan 8.150 nan 0.000 0.445 85 Q N -0.620 119.193 119.800 0.021 0.000 2.046 85 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 85 Q C 2.094 178.130 176.000 0.060 0.000 0.975 85 Q CA 1.416 57.236 55.803 0.028 0.000 0.836 85 Q CB -0.294 28.416 28.738 -0.047 0.000 0.896 85 Q HN 0.686 nan 8.270 nan 0.000 0.428 86 L N 0.673 121.931 121.223 0.058 0.000 2.131 86 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 86 L C 2.035 178.948 176.870 0.071 0.000 1.092 86 L CA 0.710 55.589 54.840 0.066 0.000 0.759 86 L CB -0.200 41.899 42.059 0.066 0.000 0.903 86 L HN 0.170 nan 8.230 nan 0.000 0.435 87 E N 0.129 120.374 120.200 0.074 0.000 2.371 87 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 87 E C 1.113 177.771 176.600 0.096 0.000 1.012 87 E CA 0.433 56.878 56.400 0.074 0.000 0.860 87 E CB 0.051 29.788 29.700 0.062 0.000 0.811 87 E HN 0.409 nan 8.360 nan 0.000 0.502 88 G N 0.349 109.225 108.800 0.127 0.000 2.583 88 G HA2 0.295 4.255 3.960 -0.000 0.000 0.280 88 G HA3 0.295 4.255 3.960 -0.000 0.000 0.280 88 G C 0.206 175.216 174.900 0.183 0.000 1.376 88 G CA 0.182 45.386 45.100 0.173 0.000 1.043 88 G HN 0.118 nan 8.290 nan 0.000 0.538 89 T N -3.799 110.901 114.554 0.243 0.000 3.487 89 T HA 0.224 4.574 4.350 -0.000 0.000 0.287 89 T C 0.213 175.172 174.700 0.432 0.000 1.004 89 T CA -0.263 62.002 62.100 0.275 0.000 0.977 89 T CB -0.065 68.939 68.868 0.226 0.000 1.180 89 T HN 0.550 nan 8.240 nan 0.000 0.490 90 Y N 0.752 121.201 120.300 0.248 0.000 2.678 90 Y HA 0.643 5.193 4.550 -0.000 0.000 0.274 90 Y C 0.300 176.318 175.900 0.197 0.000 1.114 90 Y CA -0.349 57.925 58.100 0.291 0.000 1.274 90 Y CB 0.418 38.994 38.460 0.194 0.000 1.438 90 Y HN 0.301 nan 8.280 nan 0.000 0.493 91 S N 1.109 116.590 115.700 -0.365 0.000 2.502 91 S HA 0.578 5.047 4.470 -0.000 0.000 0.304 91 S C -1.793 172.708 174.600 -0.165 0.000 1.097 91 S CA -0.678 57.252 58.200 -0.450 0.000 1.045 91 S CB 1.010 63.787 63.200 -0.705 0.000 1.019 91 S HN 0.308 nan 8.310 nan 0.000 0.481 92 L N 7.480 128.620 121.223 -0.139 0.000 2.276 92 L HA 0.633 4.972 4.340 -0.000 0.000 0.286 92 L C -2.416 174.433 176.870 -0.034 0.000 1.024 92 L CA -1.819 52.980 54.840 -0.068 0.000 0.826 92 L CB 1.554 43.556 42.059 -0.095 0.000 1.211 92 L HN 0.413 nan 8.230 nan 0.000 0.422 93 P HA 0.305 nan 4.420 nan 0.000 0.280 93 P C -1.297 176.042 177.300 0.065 0.000 1.244 93 P CA -0.209 62.946 63.100 0.091 0.000 0.784 93 P CB 1.418 33.308 31.700 0.317 0.000 0.913 94 L N 3.523 124.730 121.223 -0.028 0.000 2.371 94 L HA 0.566 4.906 4.340 -0.000 0.000 0.262 94 L C -0.101 176.838 176.870 0.116 0.000 1.006 94 L CA -1.069 53.792 54.840 0.035 0.000 0.818 94 L CB 2.182 44.234 42.059 -0.012 0.000 1.354 94 L HN 0.206 nan 8.230 nan 0.000 0.415 95 I N 1.333 122.000 120.570 0.161 0.000 2.406 95 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 95 I C 0.405 176.643 176.117 0.201 0.000 0.999 95 I CA -0.241 61.197 61.300 0.229 0.000 1.124 95 I CB 1.547 39.661 38.000 0.189 0.000 1.289 95 I HN 0.628 nan 8.210 nan 0.000 0.441 96 G N 4.174 113.116 108.800 0.237 0.000 2.371 96 G HA2 0.637 4.597 3.960 -0.000 0.000 0.326 96 G HA3 0.637 4.597 3.960 -0.000 0.000 0.326 96 G C -0.532 174.528 174.900 0.266 0.000 1.127 96 G CA -0.240 44.993 45.100 0.222 0.000 0.885 96 G HN 0.668 nan 8.290 nan 0.000 0.477 97 S N 0.115 115.990 115.700 0.293 0.000 2.588 97 S HA 0.760 5.229 4.470 -0.000 0.000 0.275 97 S C -1.754 173.110 174.600 0.440 0.000 1.130 97 S CA -0.926 57.460 58.200 0.310 0.000 0.855 97 S CB 2.237 65.571 63.200 0.223 0.000 1.116 97 S HN 0.938 nan 8.310 nan 0.000 0.472 98 W N 2.193 123.577 121.300 0.140 0.000 3.439 98 W HA 0.496 5.156 4.660 -0.001 0.000 0.323 98 W C -0.379 176.188 176.519 0.079 0.000 1.174 98 W CA -0.317 57.056 57.345 0.046 0.000 1.224 98 W CB 0.376 29.854 29.460 0.030 0.000 1.348 98 W HN 1.071 nan 8.180 nan 0.000 0.498 99 H N 3.728 122.408 119.070 -0.649 0.000 2.756 99 H HA -0.171 4.385 4.556 -0.001 0.000 0.315 99 H C 1.400 176.568 175.328 -0.267 0.000 1.210 99 H CA 1.183 56.859 56.048 -0.621 0.000 1.150 99 H CB -0.988 28.236 29.762 -0.897 0.000 1.463 99 H HN 1.285 nan 8.280 nan 0.000 0.427 100 G N 0.740 109.515 108.800 -0.042 0.000 2.203 100 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 100 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 100 G C 0.254 175.174 174.900 0.033 0.000 1.012 100 G CA 0.999 46.094 45.100 -0.008 0.000 0.749 100 G HN 0.867 nan 8.290 nan 0.000 0.512 101 T N -1.679 112.919 114.554 0.074 0.000 2.886 101 T HA 0.567 4.916 4.350 -0.000 0.000 0.292 101 T C -1.143 173.656 174.700 0.165 0.000 1.012 101 T CA -0.939 61.224 62.100 0.105 0.000 0.982 101 T CB 2.644 71.563 68.868 0.085 0.000 1.018 101 T HN -0.004 nan 8.240 nan 0.000 0.451 102 D N 1.737 122.261 120.400 0.207 0.000 2.317 102 D HA 0.489 5.129 4.640 -0.000 0.000 0.252 102 D C 0.943 177.445 176.300 0.336 0.000 1.174 102 D CA 0.016 54.208 54.000 0.320 0.000 0.866 102 D CB 1.463 42.478 40.800 0.360 0.000 1.127 102 D HN 0.924 nan 8.370 nan 0.000 0.467 103 G N 1.162 110.055 108.800 0.155 0.000 3.581 103 G HA2 0.394 4.354 3.960 -0.000 0.000 0.248 103 G HA3 0.394 4.354 3.960 -0.000 0.000 0.248 103 G C 0.430 175.063 174.900 -0.445 0.000 1.037 103 G CA -0.237 44.698 45.100 -0.275 0.000 0.902 103 G HN 0.566 nan 8.290 nan 0.000 0.512 104 G N -0.545 108.223 108.800 -0.054 0.000 2.667 104 G HA2 0.502 4.462 3.960 -0.000 0.000 0.298 104 G HA3 0.502 4.462 3.960 -0.000 0.000 0.298 104 G C -2.200 172.903 174.900 0.338 0.000 1.377 104 G CA -0.879 44.239 45.100 0.030 0.000 0.964 104 G HN 0.187 nan 8.290 nan 0.000 0.493 105 Y N 1.426 121.798 120.300 0.120 0.000 2.373 105 Y HA 0.755 5.304 4.550 -0.001 0.000 0.336 105 Y C -1.537 174.427 175.900 0.106 0.000 0.979 105 Y CA -1.094 57.086 58.100 0.133 0.000 1.080 105 Y CB 1.616 40.117 38.460 0.069 0.000 1.190 105 Y HN 0.468 nan 8.280 nan 0.000 0.446 106 L N 4.790 125.743 121.223 -0.449 0.000 2.333 106 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 106 L C -1.001 175.641 176.870 -0.380 0.000 1.014 106 L CA -0.794 53.886 54.840 -0.267 0.000 0.820 106 L CB 2.427 44.444 42.059 -0.069 0.000 1.352 106 L HN 0.582 nan 8.230 nan 0.000 0.421 107 E N 1.689 121.862 120.200 -0.045 0.000 2.220 107 E HA 0.466 4.815 4.350 -0.000 0.000 0.256 107 E C -1.551 175.057 176.600 0.013 0.000 0.881 107 E CA -0.714 55.702 56.400 0.026 0.000 0.766 107 E CB 2.350 32.208 29.700 0.264 0.000 1.187 107 E HN 0.274 nan 8.360 nan 0.000 0.419 108 L N 5.440 126.610 121.223 -0.088 0.000 2.265 108 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 108 L C -1.442 175.278 176.870 -0.249 0.000 1.033 108 L CA -0.446 54.267 54.840 -0.212 0.000 0.814 108 L CB 0.056 41.958 42.059 -0.260 0.000 1.203 108 L HN 0.395 nan 8.230 nan 0.000 0.423 109 Y N 1.950 121.984 120.300 -0.444 0.000 2.605 109 Y HA 0.632 5.182 4.550 -0.001 0.000 0.343 109 Y C -1.415 174.288 175.900 -0.329 0.000 1.036 109 Y CA -2.192 55.627 58.100 -0.468 0.000 1.065 109 Y CB 0.483 38.641 38.460 -0.504 0.000 1.288 109 Y HN 0.488 nan 8.280 nan 0.000 0.481 110 W N 2.030 123.366 121.300 0.059 0.000 2.485 110 W HA 0.534 5.194 4.660 -0.000 0.000 0.315 110 W C 1.001 177.609 176.519 0.148 0.000 1.304 110 W CA -0.099 57.269 57.345 0.037 0.000 1.345 110 W CB 1.471 30.989 29.460 0.096 0.000 1.368 110 W HN 0.919 nan 8.180 nan 0.000 0.497 111 A N 3.509 126.442 122.820 0.189 0.000 2.024 111 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 111 A C 2.084 179.837 177.584 0.281 0.000 1.164 111 A CA 1.998 54.184 52.037 0.248 0.000 0.643 111 A CB -0.582 18.531 19.000 0.188 0.000 0.806 111 A HN 0.731 nan 8.150 nan 0.000 0.451 112 A N -0.614 122.327 122.820 0.201 0.000 2.119 112 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 112 A C 1.782 179.379 177.584 0.023 0.000 1.153 112 A CA 1.329 53.392 52.037 0.044 0.000 0.692 112 A CB -0.206 18.765 19.000 -0.047 0.000 0.799 112 A HN 0.516 nan 8.150 nan 0.000 0.458 113 K N -0.237 120.256 120.400 0.155 0.000 2.437 113 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 113 K C -0.762 175.771 176.600 -0.113 0.000 1.026 113 K CA -0.024 56.273 56.287 0.017 0.000 1.153 113 K CB 0.218 32.810 32.500 0.152 0.000 0.863 113 K HN 0.491 nan 8.250 nan 0.000 0.502 114 D N -0.324 120.150 120.400 0.123 0.000 2.340 114 D HA 0.206 4.846 4.640 -0.000 0.000 0.240 114 D C 0.844 177.181 176.300 0.062 0.000 1.001 114 D CA -0.594 53.502 54.000 0.160 0.000 0.888 114 D CB 1.427 42.539 40.800 0.520 0.000 1.310 114 D HN -0.167 nan 8.370 nan 0.000 0.474 115 L N 2.619 123.898 121.223 0.094 0.000 2.456 115 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 115 L C 1.943 179.026 176.870 0.355 0.000 1.148 115 L CA 0.527 55.506 54.840 0.231 0.000 0.825 115 L CB -0.668 41.566 42.059 0.293 0.000 0.937 115 L HN 0.614 nan 8.230 nan 0.000 0.450 116 I N -3.154 117.601 120.570 0.310 0.000 3.001 116 I HA -0.105 4.064 4.170 -0.000 0.000 0.268 116 I C 2.328 178.721 176.117 0.459 0.000 1.267 116 I CA 0.951 62.488 61.300 0.395 0.000 1.472 116 I CB -0.359 37.804 38.000 0.272 0.000 1.089 116 I HN 0.166 nan 8.210 nan 0.000 0.468 117 S N -0.293 115.539 115.700 0.220 0.000 2.603 117 S HA -0.051 4.418 4.470 -0.000 0.000 0.229 117 S C 1.504 175.999 174.600 -0.175 0.000 0.972 117 S CA 0.301 58.488 58.200 -0.021 0.000 0.935 117 S CB -0.810 62.290 63.200 -0.168 0.000 0.769 117 S HN 0.570 nan 8.310 nan 0.000 0.536 118 H N -0.274 118.798 119.070 0.004 0.000 2.539 118 H HA 0.228 4.784 4.556 -0.001 0.000 0.269 118 H C -0.074 174.875 175.328 -0.632 0.000 0.980 118 H CA 0.390 56.246 56.048 -0.320 0.000 1.152 118 H CB 0.075 29.574 29.762 -0.438 0.000 1.407 118 H HN 0.604 nan 8.280 nan 0.000 0.564 119 Y N -0.764 119.559 120.300 0.039 0.000 2.641 119 Y HA 0.151 4.701 4.550 -0.000 0.000 0.248 119 Y C -0.233 175.610 175.900 -0.094 0.000 1.170 119 Y CA -0.728 57.277 58.100 -0.158 0.000 1.201 119 Y CB 0.388 38.568 38.460 -0.467 0.000 1.232 119 Y HN 0.060 nan 8.280 nan 0.000 0.537 120 Y N -3.802 116.448 120.300 -0.084 0.000 2.702 120 Y HA 0.390 4.940 4.550 -0.000 0.000 0.336 120 Y C -1.489 174.384 175.900 -0.045 0.000 1.203 120 Y CA -1.640 56.422 58.100 -0.062 0.000 1.072 120 Y CB 0.875 39.305 38.460 -0.050 0.000 1.327 120 Y HN -0.206 nan 8.280 nan 0.000 0.456 121 D N 2.695 122.911 120.400 -0.306 0.000 2.508 121 D HA 0.366 5.006 4.640 -0.000 0.000 0.224 121 D C -0.056 175.882 176.300 -0.604 0.000 1.171 121 D CA 0.400 54.172 54.000 -0.380 0.000 1.006 121 D CB 0.474 41.187 40.800 -0.145 0.000 1.073 121 D HN 0.846 nan 8.370 nan 0.000 0.513 122 A N 3.169 125.374 122.820 -1.026 0.000 2.477 122 A HA 0.063 4.383 4.320 -0.000 0.000 0.246 122 A C 0.529 177.964 177.584 -0.247 0.000 1.078 122 A CA -0.239 51.337 52.037 -0.769 0.000 0.770 122 A CB 0.510 19.132 19.000 -0.630 0.000 1.011 122 A HN 0.557 nan 8.150 nan 0.000 0.494 123 D N 2.311 122.679 120.400 -0.053 0.000 2.283 123 D HA 0.262 4.901 4.640 -0.000 0.000 0.248 123 D C -1.708 174.600 176.300 0.014 0.000 1.072 123 D CA -1.701 52.306 54.000 0.012 0.000 0.929 123 D CB 1.465 42.322 40.800 0.096 0.000 1.182 123 D HN 0.140 nan 8.370 nan 0.000 0.433 124 P HA -0.142 nan 4.420 nan 0.000 0.217 124 P C 0.291 177.414 177.300 -0.294 0.000 1.151 124 P CA 1.362 64.344 63.100 -0.196 0.000 0.849 124 P CB -0.008 31.549 31.700 -0.239 0.000 0.787 125 Y N -1.548 118.768 120.300 0.027 0.000 2.468 125 Y HA 0.107 4.656 4.550 -0.001 0.000 0.268 125 Y C 0.536 176.649 175.900 0.354 0.000 1.177 125 Y CA -0.500 57.713 58.100 0.190 0.000 1.265 125 Y CB -0.592 37.967 38.460 0.165 0.000 1.103 125 Y HN -0.130 nan 8.280 nan 0.000 0.522 126 D N 1.329 121.934 120.400 0.341 0.000 2.455 126 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 126 D C -0.324 176.086 176.300 0.182 0.000 1.138 126 D CA 0.702 54.855 54.000 0.255 0.000 0.877 126 D CB 1.158 42.103 40.800 0.242 0.000 1.187 126 D HN 0.164 nan 8.370 nan 0.000 0.451 127 L N 1.452 122.661 121.223 -0.024 0.000 2.346 127 L HA 0.526 4.865 4.340 -0.000 0.000 0.276 127 L C 0.864 177.388 176.870 -0.577 0.000 1.006 127 L CA -0.655 53.987 54.840 -0.330 0.000 0.817 127 L CB 2.074 43.910 42.059 -0.372 0.000 1.272 127 L HN 0.319 nan 8.230 nan 0.000 0.421 128 G N 2.498 110.669 108.800 -1.049 0.000 2.410 128 G HA2 0.646 4.606 3.960 -0.000 0.000 0.330 128 G HA3 0.646 4.606 3.960 -0.000 0.000 0.330 128 G C -1.736 172.567 174.900 -0.994 0.000 1.142 128 G CA -0.367 43.961 45.100 -1.286 0.000 0.902 128 G HN 0.368 nan 8.290 nan 0.000 0.491 129 L N 0.815 121.627 121.223 -0.685 0.000 2.439 129 L HA 0.525 4.864 4.340 -0.000 0.000 0.270 129 L C -0.953 175.867 176.870 -0.084 0.000 0.972 129 L CA -0.687 53.938 54.840 -0.358 0.000 0.836 129 L CB 1.464 43.335 42.059 -0.314 0.000 1.255 129 L HN 0.702 nan 8.230 nan 0.000 0.404 130 H N 3.595 122.769 119.070 0.174 0.000 2.469 130 H HA 0.917 5.473 4.556 -0.000 0.000 0.342 130 H C -0.642 174.925 175.328 0.399 0.000 1.115 130 H CA -0.576 55.618 56.048 0.243 0.000 1.204 130 H CB 1.922 31.729 29.762 0.075 0.000 1.492 130 H HN 0.843 nan 8.280 nan 0.000 0.499 131 A N 1.851 125.039 122.820 0.614 0.000 2.539 131 A HA 0.843 5.163 4.320 -0.000 0.000 0.296 131 A C -1.444 176.359 177.584 0.364 0.000 1.073 131 A CA -0.345 51.932 52.037 0.401 0.000 0.700 131 A CB 1.592 20.725 19.000 0.222 0.000 1.296 131 A HN 0.788 nan 8.150 nan 0.000 0.405 132 A N 0.787 123.658 122.820 0.086 0.000 2.547 132 A HA 0.733 5.053 4.320 -0.000 0.000 0.297 132 A C -1.582 175.901 177.584 -0.167 0.000 1.056 132 A CA -0.312 51.652 52.037 -0.122 0.000 0.688 132 A CB 0.830 19.498 19.000 -0.553 0.000 1.282 132 A HN 0.797 nan 8.150 nan 0.000 0.400 133 I N 1.480 121.914 120.570 -0.228 0.000 2.412 133 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 133 I C 1.293 177.113 176.117 -0.496 0.000 0.987 133 I CA 0.161 61.283 61.300 -0.295 0.000 1.180 133 I CB 1.980 39.882 38.000 -0.164 0.000 1.340 133 I HN 0.814 nan 8.210 nan 0.000 0.455 134 A N 3.337 125.713 122.820 -0.740 0.000 2.067 134 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 134 A C 0.387 177.739 177.584 -0.387 0.000 1.156 134 A CA 0.699 52.207 52.037 -0.882 0.000 0.683 134 A CB -0.496 17.360 19.000 -1.907 0.000 0.808 134 A HN 0.682 nan 8.150 nan 0.000 0.455 135 D N -0.283 119.929 120.400 -0.313 0.000 2.359 135 D HA 0.338 4.977 4.640 -0.000 0.000 0.230 135 D C 0.840 177.115 176.300 -0.041 0.000 1.118 135 D CA -0.373 53.532 54.000 -0.159 0.000 0.844 135 D CB 1.417 42.079 40.800 -0.229 0.000 1.059 135 D HN 0.049 nan 8.370 nan 0.000 0.493 136 L N 3.207 124.446 121.223 0.026 0.000 2.127 136 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 136 L C 2.029 178.883 176.870 -0.028 0.000 1.089 136 L CA 1.804 56.657 54.840 0.022 0.000 0.757 136 L CB -0.674 41.272 42.059 -0.190 0.000 0.899 136 L HN 0.480 nan 8.230 nan 0.000 0.434 137 S N -1.078 114.584 115.700 -0.064 0.000 2.356 137 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 137 S C 2.029 176.591 174.600 -0.063 0.000 1.032 137 S CA 1.330 59.493 58.200 -0.062 0.000 1.005 137 S CB -0.601 62.557 63.200 -0.069 0.000 0.867 137 S HN 0.527 nan 8.310 nan 0.000 0.449 138 K N 0.824 121.158 120.400 -0.110 0.000 2.097 138 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 138 K C 2.171 178.763 176.600 -0.014 0.000 1.050 138 K CA 1.211 57.425 56.287 -0.122 0.000 0.938 138 K CB -0.595 31.684 32.500 -0.369 0.000 0.718 138 K HN 0.285 nan 8.250 nan 0.000 0.442 139 V N 2.607 122.510 119.914 -0.019 0.000 2.252 139 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 139 V C 1.832 177.940 176.094 0.025 0.000 1.056 139 V CA 1.929 64.240 62.300 0.018 0.000 1.022 139 V CB -0.577 31.262 31.823 0.026 0.000 0.641 139 V HN 0.382 nan 8.190 nan 0.000 0.445 140 N N 0.233 118.940 118.700 0.012 0.000 2.244 140 N HA -0.116 4.623 4.740 -0.000 0.000 0.183 140 N C 1.811 177.327 175.510 0.010 0.000 1.016 140 N CA 0.987 54.043 53.050 0.010 0.000 0.866 140 N CB -0.317 38.169 38.487 -0.001 0.000 0.980 140 N HN 0.501 nan 8.380 nan 0.000 0.430 141 R N 0.468 120.974 120.500 0.011 0.000 2.346 141 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 141 R C 0.703 177.018 176.300 0.025 0.000 1.015 141 R CA 0.319 56.427 56.100 0.013 0.000 1.058 141 R CB -0.153 30.153 30.300 0.009 0.000 0.921 141 R HN 0.193 nan 8.270 nan 0.000 0.475 142 G N 0.871 109.690 108.800 0.032 0.000 2.221 142 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.265 142 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.265 142 G C 0.359 175.265 174.900 0.009 0.000 1.041 142 G CA 0.186 45.294 45.100 0.013 0.000 0.807 142 G HN 0.422 nan 8.290 nan 0.000 0.502 143 F N 1.184 121.070 119.950 -0.106 0.000 2.051 143 F HA 0.118 4.645 4.527 -0.001 0.000 0.296 143 F C 2.526 178.238 175.800 -0.146 0.000 1.122 143 F CA 2.929 60.841 58.000 -0.145 0.000 1.201 143 F CB -0.695 38.213 39.000 -0.154 0.000 0.978 143 F HN 0.174 nan 8.300 nan 0.000 0.472 144 G N 0.462 109.266 108.800 0.008 0.000 2.513 144 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 144 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 144 G C -0.689 174.103 174.900 -0.180 0.000 1.160 144 G CA 1.096 46.141 45.100 -0.091 0.000 0.767 144 G HN 0.316 nan 8.290 nan 0.000 0.571 145 P HA -0.073 nan 4.420 nan 0.000 0.217 145 P C 1.894 179.080 177.300 -0.189 0.000 1.148 145 P CA 0.536 63.558 63.100 -0.130 0.000 0.828 145 P CB -0.031 31.625 31.700 -0.073 0.000 0.783 146 L N -1.499 119.558 121.223 -0.276 0.000 2.095 146 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 146 L C 1.949 178.566 176.870 -0.423 0.000 1.080 146 L CA 1.832 56.469 54.840 -0.338 0.000 0.759 146 L CB -1.137 40.676 42.059 -0.411 0.000 0.914 146 L HN -0.122 nan 8.230 nan 0.000 0.439 147 L N -1.155 119.730 121.223 -0.562 0.000 2.127 147 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 147 L C 2.477 179.156 176.870 -0.319 0.000 1.080 147 L CA 0.799 55.307 54.840 -0.554 0.000 0.768 147 L CB -1.334 40.307 42.059 -0.697 0.000 0.924 147 L HN 0.236 nan 8.230 nan 0.000 0.444 148 L N 0.524 121.606 121.223 -0.235 0.000 2.051 148 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 148 L C 0.184 176.983 176.870 -0.120 0.000 1.076 148 L CA 2.362 57.118 54.840 -0.141 0.000 0.758 148 L CB -2.496 39.490 42.059 -0.122 0.000 0.890 148 L HN 0.172 nan 8.230 nan 0.000 0.433 149 P HA -0.163 nan 4.420 nan 0.000 0.216 149 P C 1.715 178.968 177.300 -0.079 0.000 1.153 149 P CA 1.507 64.556 63.100 -0.085 0.000 0.858 149 P CB -0.060 31.585 31.700 -0.091 0.000 0.789 150 R N -0.922 119.505 120.500 -0.122 0.000 2.073 150 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 150 R C 2.385 178.632 176.300 -0.089 0.000 1.120 150 R CA 1.119 57.157 56.100 -0.102 0.000 0.967 150 R CB -0.897 29.314 30.300 -0.148 0.000 0.862 150 R HN 0.237 nan 8.270 nan 0.000 0.436 151 I N 0.922 121.424 120.570 -0.113 0.000 2.127 151 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 151 I C 2.542 178.585 176.117 -0.123 0.000 1.075 151 I CA 1.478 62.717 61.300 -0.101 0.000 1.334 151 I CB -0.617 37.326 38.000 -0.094 0.000 1.040 151 I HN 0.065 nan 8.210 nan 0.000 0.405 152 V N -0.329 119.504 119.914 -0.135 0.000 2.490 152 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 152 V C 2.613 178.568 176.094 -0.231 0.000 1.061 152 V CA 1.608 63.754 62.300 -0.257 0.000 1.064 152 V CB -1.444 30.263 31.823 -0.192 0.000 0.670 152 V HN 0.353 nan 8.190 nan 0.000 0.461 153 A N 0.313 123.104 122.820 -0.048 0.000 1.902 153 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 153 A C 2.579 180.195 177.584 0.053 0.000 1.181 153 A CA 2.369 54.447 52.037 0.068 0.000 0.623 153 A CB -1.027 18.003 19.000 0.050 0.000 0.818 153 A HN 0.626 nan 8.150 nan 0.000 0.443 154 S N -0.792 114.903 115.700 -0.009 0.000 2.368 154 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 154 S C 1.918 176.509 174.600 -0.016 0.000 1.029 154 S CA 1.438 59.637 58.200 -0.002 0.000 0.988 154 S CB -0.472 62.718 63.200 -0.017 0.000 0.838 154 S HN 0.278 nan 8.310 nan 0.000 0.462 155 V N 1.284 121.137 119.914 -0.102 0.000 2.287 155 V HA -0.164 3.955 4.120 -0.000 0.000 0.248 155 V C 2.035 178.108 176.094 -0.035 0.000 1.053 155 V CA 2.129 64.339 62.300 -0.149 0.000 1.027 155 V CB -0.858 30.772 31.823 -0.322 0.000 0.646 155 V HN 0.582 nan 8.190 nan 0.000 0.447 156 F N 0.075 120.016 119.950 -0.015 0.000 2.134 156 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 156 F C 2.468 178.269 175.800 0.003 0.000 1.097 156 F CA 0.890 58.889 58.000 -0.002 0.000 1.264 156 F CB -0.362 38.640 39.000 0.003 0.000 1.001 156 F HN 0.160 nan 8.300 nan 0.000 0.479 157 A N 0.339 123.277 122.820 0.196 0.000 1.930 157 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 157 A C 1.693 179.328 177.584 0.085 0.000 1.175 157 A CA 1.888 53.992 52.037 0.111 0.000 0.627 157 A CB -0.739 18.309 19.000 0.080 0.000 0.815 157 A HN 0.325 nan 8.150 nan 0.000 0.443 158 N N -0.475 118.270 118.700 0.075 0.000 2.459 158 N HA 0.006 4.746 4.740 -0.000 0.000 0.181 158 N C 0.200 175.763 175.510 0.089 0.000 1.046 158 N CA 1.159 54.247 53.050 0.063 0.000 0.904 158 N CB 0.130 38.637 38.487 0.034 0.000 0.964 158 N HN 0.515 nan 8.380 nan 0.000 0.444 159 E N -0.261 120.008 120.200 0.116 0.000 2.761 159 E HA 0.205 4.554 4.350 -0.000 0.000 0.266 159 E C -2.181 174.491 176.600 0.119 0.000 1.097 159 E CA -1.970 54.520 56.400 0.149 0.000 0.773 159 E CB 0.914 30.751 29.700 0.228 0.000 1.453 159 E HN -0.055 nan 8.360 nan 0.000 0.388 160 P HA -0.179 nan 4.420 nan 0.000 0.219 160 P C 0.676 177.934 177.300 -0.069 0.000 1.146 160 P CA 0.889 63.985 63.100 -0.007 0.000 0.808 160 P CB 0.361 32.046 31.700 -0.025 0.000 0.779 161 R N -1.243 119.159 120.500 -0.165 0.000 2.299 161 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 161 R C 0.971 177.202 176.300 -0.116 0.000 0.971 161 R CA -0.131 55.779 56.100 -0.316 0.000 1.030 161 R CB -0.642 29.123 30.300 -0.892 0.000 0.932 161 R HN 0.193 nan 8.270 nan 0.000 0.477 162 C N 1.945 121.300 119.300 0.091 0.000 2.624 162 C HA 0.131 4.590 4.460 -0.000 0.000 0.397 162 C C 1.556 176.648 174.990 0.171 0.000 1.331 162 C CA -0.511 58.672 59.018 0.274 0.000 1.716 162 C CB -0.224 27.747 27.740 0.385 0.000 2.452 162 C HN 0.495 nan 8.230 nan 0.000 0.586 163 R N 3.244 123.838 120.500 0.156 0.000 2.246 163 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 163 R C 0.568 176.925 176.300 0.096 0.000 0.984 163 R CA 0.536 56.669 56.100 0.056 0.000 1.015 163 R CB -0.006 30.336 30.300 0.069 0.000 0.930 163 R HN 0.869 nan 8.270 nan 0.000 0.475 164 R N -0.467 120.201 120.500 0.280 0.000 2.765 164 R HA 0.363 4.702 4.340 -0.000 0.000 0.277 164 R C -1.570 174.883 176.300 0.256 0.000 1.028 164 R CA -0.819 55.495 56.100 0.357 0.000 0.860 164 R CB 0.764 31.187 30.300 0.204 0.000 1.270 164 R HN -0.126 nan 8.270 nan 0.000 0.484 165 I N 2.217 122.866 120.570 0.132 0.000 2.406 165 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 165 I C -0.309 175.572 176.117 -0.392 0.000 0.999 165 I CA -1.294 59.859 61.300 -0.244 0.000 1.124 165 I CB 1.953 39.700 38.000 -0.422 0.000 1.289 165 I HN 0.401 nan 8.210 nan 0.000 0.441 166 M N 6.109 125.395 119.600 -0.524 0.000 2.233 166 M HA 0.466 4.946 4.480 -0.000 0.000 0.355 166 M C -0.913 174.978 176.300 -0.681 0.000 1.191 166 M CA -0.208 54.822 55.300 -0.450 0.000 1.101 166 M CB 0.620 33.021 32.600 -0.330 0.000 1.592 166 M HN 0.249 nan 8.290 nan 0.000 0.461 167 F N 1.820 121.785 119.950 0.025 0.000 2.507 167 F HA 0.327 4.854 4.527 -0.000 0.000 0.325 167 F C 0.162 176.051 175.800 0.148 0.000 1.116 167 F CA -1.131 56.919 58.000 0.085 0.000 0.930 167 F CB 1.589 40.637 39.000 0.080 0.000 1.146 167 F HN 0.551 nan 8.300 nan 0.000 0.447 168 D N 2.151 122.732 120.400 0.301 0.000 2.749 168 D HA 0.196 4.836 4.640 -0.000 0.000 0.338 168 D C -2.973 173.431 176.300 0.174 0.000 1.236 168 D CA -1.801 52.332 54.000 0.222 0.000 0.845 168 D CB 0.205 41.105 40.800 0.168 0.000 1.080 168 D HN 0.148 nan 8.370 nan 0.000 0.497 169 P HA 0.101 nan 4.420 nan 0.000 0.272 169 P C 0.176 177.535 177.300 0.098 0.000 1.223 169 P CA -0.265 62.904 63.100 0.114 0.000 0.784 169 P CB 1.118 32.882 31.700 0.106 0.000 0.923 170 D N 0.094 120.515 120.400 0.034 0.000 2.419 170 D HA -0.111 4.528 4.640 -0.000 0.000 0.236 170 D C 1.517 177.866 176.300 0.081 0.000 1.165 170 D CA 0.257 54.286 54.000 0.049 0.000 0.882 170 D CB 0.352 41.141 40.800 -0.019 0.000 1.201 170 D HN 0.530 nan 8.370 nan 0.000 0.443 171 H N 1.686 120.768 119.070 0.020 0.000 2.456 171 H HA 0.025 4.581 4.556 -0.000 0.000 0.296 171 H C 1.478 176.810 175.328 0.007 0.000 1.079 171 H CA 1.102 57.168 56.048 0.029 0.000 1.322 171 H CB 0.086 29.858 29.762 0.017 0.000 1.388 171 H HN 0.309 nan 8.280 nan 0.000 0.538 172 R N 0.371 120.537 120.500 -0.557 0.000 2.275 172 R HA 0.006 4.345 4.340 -0.000 0.000 0.199 172 R C 0.509 176.696 176.300 -0.188 0.000 0.989 172 R CA 0.317 56.171 56.100 -0.409 0.000 1.016 172 R CB 0.013 30.058 30.300 -0.425 0.000 0.918 172 R HN 0.262 nan 8.270 nan 0.000 0.473 173 N N 1.634 120.258 118.700 -0.127 0.000 2.671 173 N HA -0.021 4.718 4.740 -0.000 0.000 0.274 173 N C 0.106 175.555 175.510 -0.102 0.000 1.188 173 N CA 0.406 53.403 53.050 -0.088 0.000 1.065 173 N CB 0.719 39.173 38.487 -0.056 0.000 1.415 173 N HN -0.006 nan 8.380 nan 0.000 0.511 174 T N 1.242 115.728 114.554 -0.113 0.000 2.746 174 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 174 T C 1.849 176.431 174.700 -0.195 0.000 1.039 174 T CA 1.516 63.530 62.100 -0.144 0.000 1.142 174 T CB -0.080 68.719 68.868 -0.116 0.000 0.866 174 T HN 0.595 nan 8.240 nan 0.000 0.444 175 A N 1.530 124.261 122.820 -0.147 0.000 1.873 175 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 175 A C 2.570 180.018 177.584 -0.227 0.000 1.193 175 A CA 2.402 54.347 52.037 -0.154 0.000 0.629 175 A CB -1.407 17.549 19.000 -0.073 0.000 0.826 175 A HN 0.482 nan 8.150 nan 0.000 0.447 176 T N -0.380 114.063 114.554 -0.185 0.000 2.708 176 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 176 T C 2.040 176.524 174.700 -0.360 0.000 1.037 176 T CA 1.471 63.440 62.100 -0.218 0.000 1.146 176 T CB -0.267 68.526 68.868 -0.125 0.000 0.865 176 T HN 0.509 nan 8.240 nan 0.000 0.435 177 R N 0.849 121.146 120.500 -0.337 0.000 2.091 177 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 177 R C 2.721 178.621 176.300 -0.666 0.000 1.136 177 R CA 1.119 56.931 56.100 -0.480 0.000 0.959 177 R CB -0.220 29.953 30.300 -0.213 0.000 0.856 177 R HN 0.338 nan 8.270 nan 0.000 0.437 178 R N 0.415 120.501 120.500 -0.690 0.000 2.115 178 R HA -0.098 4.241 4.340 -0.000 0.000 0.230 178 R C 2.272 177.769 176.300 -1.338 0.000 1.111 178 R CA 0.804 56.207 56.100 -1.161 0.000 0.976 178 R CB -0.406 29.058 30.300 -1.392 0.000 0.870 178 R HN 0.141 nan 8.270 nan 0.000 0.445 179 L N 0.632 121.387 121.223 -0.781 0.000 2.027 179 L HA -0.151 4.188 4.340 -0.000 0.000 0.206 179 L C 2.230 178.878 176.870 -0.371 0.000 1.074 179 L CA 1.626 56.245 54.840 -0.370 0.000 0.745 179 L CB -0.532 41.388 42.059 -0.233 0.000 0.898 179 L HN 0.132 nan 8.230 nan 0.000 0.433 180 C N -0.356 118.615 119.300 -0.548 0.000 2.413 180 C HA -0.160 4.299 4.460 -0.000 0.000 0.276 180 C C 2.581 177.333 174.990 -0.397 0.000 1.248 180 C CA 0.973 59.656 59.018 -0.559 0.000 1.742 180 C CB -0.949 26.233 27.740 -0.930 0.000 2.017 180 C HN 0.584 nan 8.230 nan 0.000 0.481 181 E N -0.557 119.344 120.200 -0.498 0.000 2.031 181 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 181 E C 2.110 178.662 176.600 -0.081 0.000 0.994 181 E CA 1.394 57.628 56.400 -0.278 0.000 0.800 181 E CB -0.141 29.331 29.700 -0.380 0.000 0.752 181 E HN 0.698 nan 8.360 nan 0.000 0.447 182 W N 0.247 121.473 121.300 -0.123 0.000 2.392 182 W HA -0.017 4.643 4.660 -0.000 0.000 0.279 182 W C 2.196 178.666 176.519 -0.082 0.000 1.225 182 W CA 0.894 58.184 57.345 -0.091 0.000 1.233 182 W CB -0.815 28.586 29.460 -0.099 0.000 1.122 182 W HN 0.111 nan 8.180 nan 0.000 0.561 183 A N -0.286 122.588 122.820 0.090 0.000 2.209 183 A HA 0.330 4.649 4.320 -0.000 0.000 0.212 183 A C 1.875 179.487 177.584 0.046 0.000 1.158 183 A CA 1.471 53.526 52.037 0.030 0.000 0.742 183 A CB -0.790 18.172 19.000 -0.062 0.000 0.790 183 A HN 0.555 nan 8.150 nan 0.000 0.472 184 G N -2.036 106.799 108.800 0.060 0.000 2.132 184 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.228 184 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.228 184 G C 0.163 175.127 174.900 0.107 0.000 1.000 184 G CA -0.088 45.060 45.100 0.081 0.000 0.693 184 G HN 0.586 nan 8.290 nan 0.000 0.515 185 C N 0.950 120.319 119.300 0.114 0.000 2.652 185 C HA 0.490 4.950 4.460 -0.000 0.000 0.412 185 C C 1.201 176.350 174.990 0.264 0.000 1.294 185 C CA -0.397 58.742 59.018 0.202 0.000 2.127 185 C CB 0.681 28.563 27.740 0.236 0.000 2.691 185 C HN 0.486 nan 8.230 nan 0.000 0.615 186 K N 1.320 121.870 120.400 0.249 0.000 2.270 186 K HA 0.290 4.610 4.320 -0.000 0.000 0.276 186 K C -0.590 176.183 176.600 0.288 0.000 1.023 186 K CA -0.085 56.336 56.287 0.223 0.000 0.955 186 K CB 0.599 33.184 32.500 0.141 0.000 0.975 186 K HN 0.558 nan 8.250 nan 0.000 0.471 187 F N 3.944 123.932 119.950 0.063 0.000 2.410 187 F HA 0.209 4.736 4.527 -0.000 0.000 0.349 187 F C -0.011 175.705 175.800 -0.141 0.000 1.117 187 F CA -0.823 57.080 58.000 -0.161 0.000 1.104 187 F CB 0.418 39.342 39.000 -0.126 0.000 1.122 187 F HN 0.373 nan 8.300 nan 0.000 0.483 188 L N 6.517 127.280 121.223 -0.767 0.000 3.062 188 L HA 0.407 4.747 4.340 -0.000 0.000 0.255 188 L C 0.713 177.151 176.870 -0.720 0.000 1.274 188 L CA -0.031 54.479 54.840 -0.551 0.000 1.047 188 L CB -0.685 41.240 42.059 -0.224 0.000 1.402 188 L HN 0.987 nan 8.230 nan 0.000 0.550 189 G N 0.680 108.386 108.800 -1.823 0.000 2.829 189 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.628 189 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.628 189 G C -0.587 173.793 174.900 -0.866 0.000 1.412 189 G CA -0.739 43.588 45.100 -1.287 0.000 0.864 189 G HN 0.310 nan 8.290 nan 0.000 0.544 190 E N 0.415 120.287 120.200 -0.547 0.000 2.248 190 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 190 E C -0.380 175.744 176.600 -0.793 0.000 1.008 190 E CA -0.725 55.448 56.400 -0.379 0.000 0.856 190 E CB 1.151 30.793 29.700 -0.096 0.000 1.120 190 E HN 0.532 nan 8.360 nan 0.000 0.397 191 H N 0.858 119.875 119.070 -0.088 0.000 2.974 191 H HA 0.215 4.770 4.556 -0.000 0.000 0.366 191 H C -1.209 174.023 175.328 -0.161 0.000 1.155 191 H CA -0.724 55.264 56.048 -0.100 0.000 1.186 191 H CB 1.674 31.340 29.762 -0.159 0.000 1.799 191 H HN 0.445 nan 8.280 nan 0.000 0.541 192 D N 2.630 123.043 120.400 0.022 0.000 2.317 192 D HA 0.183 4.823 4.640 -0.000 0.000 0.234 192 D C 0.769 177.071 176.300 0.002 0.000 1.112 192 D CA 0.001 53.988 54.000 -0.021 0.000 0.840 192 D CB 1.994 42.795 40.800 0.001 0.000 1.078 192 D HN 0.595 nan 8.370 nan 0.000 0.486 193 T N -1.551 112.954 114.554 -0.082 0.000 2.797 193 T HA 0.188 4.538 4.350 -0.000 0.000 0.267 193 T C 1.450 176.174 174.700 0.040 0.000 0.986 193 T CA -0.467 61.603 62.100 -0.051 0.000 0.999 193 T CB 0.467 69.198 68.868 -0.228 0.000 1.508 193 T HN 0.139 nan 8.240 nan 0.000 0.595 194 T N 2.190 116.785 114.554 0.068 0.000 2.969 194 T HA -0.055 4.294 4.350 -0.000 0.000 0.271 194 T C 1.019 175.743 174.700 0.040 0.000 1.127 194 T CA 1.510 63.647 62.100 0.060 0.000 1.102 194 T CB -0.651 68.257 68.868 0.067 0.000 0.855 194 T HN 0.870 nan 8.240 nan 0.000 0.536 195 N N -0.429 118.287 118.700 0.026 0.000 1.973 195 N HA -0.042 4.697 4.740 -0.000 0.000 0.219 195 N C -0.337 175.183 175.510 0.016 0.000 1.447 195 N CA -0.456 52.609 53.050 0.026 0.000 0.825 195 N CB 0.336 38.845 38.487 0.037 0.000 1.096 195 N HN 0.542 nan 8.380 nan 0.000 0.595 196 R N -0.548 119.953 120.500 0.002 0.000 2.709 196 R HA 0.453 4.793 4.340 -0.000 0.000 0.270 196 R C -1.762 174.530 176.300 -0.014 0.000 1.038 196 R CA -0.895 55.210 56.100 0.008 0.000 0.872 196 R CB 1.451 31.747 30.300 -0.006 0.000 1.259 196 R HN 0.033 nan 8.270 nan 0.000 0.473 197 R N 3.339 123.850 120.500 0.019 0.000 2.255 197 R HA 0.396 4.736 4.340 -0.000 0.000 0.326 197 R C -0.258 176.073 176.300 0.052 0.000 0.986 197 R CA -0.586 55.473 56.100 -0.069 0.000 0.847 197 R CB 1.114 31.187 30.300 -0.378 0.000 1.111 197 R HN 0.774 nan 8.270 nan 0.000 0.452 198 M N 2.494 122.096 119.600 0.003 0.000 2.654 198 M HA 0.696 5.176 4.480 -0.000 0.000 0.310 198 M C -1.182 175.178 176.300 0.100 0.000 1.211 198 M CA -0.597 54.742 55.300 0.065 0.000 0.947 198 M CB 2.235 34.844 32.600 0.016 0.000 1.647 198 M HN 0.533 nan 8.290 nan 0.000 0.481 199 A N 2.908 125.831 122.820 0.171 0.000 2.310 199 A HA 0.669 4.989 4.320 -0.000 0.000 0.304 199 A C -1.348 176.333 177.584 0.161 0.000 1.231 199 A CA -0.669 51.498 52.037 0.217 0.000 0.799 199 A CB 0.881 20.097 19.000 0.360 0.000 1.162 199 A HN 0.837 nan 8.150 nan 0.000 0.486 200 L N 3.089 124.294 121.223 -0.031 0.000 2.292 200 L HA 0.710 5.049 4.340 -0.000 0.000 0.284 200 L C -1.357 175.353 176.870 -0.267 0.000 1.065 200 L CA 0.035 54.833 54.840 -0.069 0.000 0.806 200 L CB 0.240 42.256 42.059 -0.071 0.000 1.175 200 L HN 0.604 nan 8.230 nan 0.000 0.431 201 Y N 3.311 123.692 120.300 0.135 0.000 2.512 201 Y HA 0.772 5.322 4.550 -0.000 0.000 0.348 201 Y C -0.130 175.852 175.900 0.137 0.000 0.990 201 Y CA -0.845 57.362 58.100 0.179 0.000 1.033 201 Y CB 2.137 40.736 38.460 0.231 0.000 1.259 201 Y HN 0.667 nan 8.280 nan 0.000 0.461 202 A N 2.653 125.640 122.820 0.278 0.000 2.332 202 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 202 A C -1.895 175.843 177.584 0.257 0.000 1.153 202 A CA -0.613 51.538 52.037 0.189 0.000 0.764 202 A CB 0.803 19.851 19.000 0.079 0.000 1.174 202 A HN 0.662 nan 8.150 nan 0.000 0.467 203 L N 2.842 124.255 121.223 0.316 0.000 2.268 203 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 203 L C 0.311 177.382 176.870 0.334 0.000 1.064 203 L CA 0.203 55.244 54.840 0.335 0.000 0.824 203 L CB 0.051 42.378 42.059 0.447 0.000 1.202 203 L HN 0.744 nan 8.230 nan 0.000 0.433 204 E N 3.328 123.661 120.200 0.222 0.000 2.415 204 E HA 0.348 4.698 4.350 -0.000 0.000 0.262 204 E C 0.050 176.656 176.600 0.010 0.000 1.038 204 E CA -0.074 56.402 56.400 0.126 0.000 0.921 204 E CB 0.601 30.340 29.700 0.064 0.000 0.950 204 E HN 0.812 nan 8.360 nan 0.000 0.438 205 A N 3.836 126.459 122.820 -0.329 0.000 2.386 205 A HA 0.275 4.594 4.320 -0.000 0.000 0.248 205 A C -1.809 175.493 177.584 -0.469 0.000 1.082 205 A CA -1.086 50.334 52.037 -1.029 0.000 0.789 205 A CB -0.428 17.902 19.000 -1.116 0.000 1.025 205 A HN 0.430 nan 8.150 nan 0.000 0.490 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 206 P CB 0.000 31.638 31.700 -0.104 0.000 0.726