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 3glc_1_B DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.905 174.900 0.008 0.000 0.946 10 G CA 0.000 45.112 45.100 0.020 0.000 0.502 11 K N 0.557 120.975 120.400 0.030 0.000 2.207 11 K HA 0.522 4.843 4.320 0.000 0.000 0.255 11 K C -1.652 174.937 176.600 -0.018 0.000 0.941 11 K CA -0.892 55.374 56.287 -0.035 0.000 0.825 11 K CB 2.355 34.841 32.500 -0.024 0.000 1.119 11 K HN 0.062 nan 8.250 nan 0.000 0.430 12 D N 2.193 122.504 120.400 -0.149 0.000 2.454 12 D HA 0.219 4.859 4.640 0.000 0.000 0.247 12 D C -0.415 175.794 176.300 -0.152 0.000 1.129 12 D CA -0.468 53.494 54.000 -0.064 0.000 0.877 12 D CB 0.357 41.138 40.800 -0.033 0.000 1.082 12 D HN 0.347 nan 8.370 nan 0.000 0.537 13 F N 2.244 122.195 119.950 0.002 0.000 2.789 13 F HA 0.201 4.728 4.527 0.000 0.000 0.300 13 F C 1.176 176.978 175.800 0.004 0.000 1.132 13 F CA -0.233 57.769 58.000 0.003 0.000 1.404 13 F CB 0.124 39.125 39.000 0.002 0.000 1.114 13 F HN 0.225 nan 8.300 nan 0.000 0.584 14 R N 0.148 120.740 120.500 0.153 0.000 3.333 14 R HA -0.188 4.153 4.340 0.000 0.000 0.256 14 R C 1.069 177.425 176.300 0.093 0.000 1.010 14 R CA 0.783 56.937 56.100 0.090 0.000 0.680 14 R CB -2.841 27.490 30.300 0.052 0.000 1.102 14 R HN 0.445 nan 8.270 nan 0.000 0.440 15 T N -2.426 112.189 114.554 0.102 0.000 3.098 15 T HA -0.120 4.230 4.350 0.000 0.000 0.266 15 T C 1.262 175.987 174.700 0.043 0.000 1.145 15 T CA 1.234 63.375 62.100 0.069 0.000 1.092 15 T CB -0.071 68.823 68.868 0.044 0.000 0.908 15 T HN 0.479 nan 8.240 nan 0.000 0.526 16 D N 0.220 120.645 120.400 0.041 0.000 2.349 16 D HA -0.010 4.630 4.640 0.000 0.000 0.215 16 D C 0.887 177.203 176.300 0.027 0.000 1.016 16 D CA 0.140 54.157 54.000 0.029 0.000 0.870 16 D CB -0.188 40.627 40.800 0.026 0.000 0.917 16 D HN 0.557 nan 8.370 nan 0.000 0.524 17 Q N 1.119 120.939 119.800 0.033 0.000 2.394 17 Q HA 0.361 4.702 4.340 0.000 0.000 0.261 17 Q C -2.677 173.343 176.000 0.033 0.000 1.023 17 Q CA -1.856 53.965 55.803 0.030 0.000 0.720 17 Q CB 1.806 30.561 28.738 0.028 0.000 1.241 17 Q HN -0.079 nan 8.270 nan 0.000 0.483 18 P HA -0.004 nan 4.420 nan 0.000 0.271 18 P C -0.934 176.384 177.300 0.031 0.000 1.218 18 P CA -0.298 62.820 63.100 0.029 0.000 0.780 18 P CB 0.622 32.336 31.700 0.023 0.000 0.901 19 Q N 1.898 121.718 119.800 0.034 0.000 2.315 19 Q HA 0.037 4.378 4.340 0.000 0.000 0.289 19 Q C -0.442 175.577 176.000 0.031 0.000 1.044 19 Q CA 0.493 56.317 55.803 0.034 0.000 0.920 19 Q CB 0.353 29.113 28.738 0.036 0.000 1.214 19 Q HN 0.287 nan 8.270 nan 0.000 0.392 20 K N 3.504 123.924 120.400 0.032 0.000 2.443 20 K HA 0.302 4.622 4.320 0.000 0.000 0.252 20 K C -1.154 175.469 176.600 0.038 0.000 0.933 20 K CA -0.855 55.452 56.287 0.032 0.000 0.792 20 K CB 1.046 33.563 32.500 0.028 0.000 1.185 20 K HN 0.641 nan 8.250 nan 0.000 0.425 21 N N 3.150 121.874 118.700 0.040 0.000 2.492 21 N HA 0.120 4.861 4.740 0.000 0.000 0.262 21 N C -0.338 175.203 175.510 0.052 0.000 1.202 21 N CA 0.174 53.254 53.050 0.050 0.000 0.926 21 N CB 0.485 39.001 38.487 0.049 0.000 1.078 21 N HN 0.462 nan 8.380 nan 0.000 0.454 22 I N 3.515 124.124 120.570 0.066 0.000 2.337 22 I HA 0.181 4.352 4.170 0.000 0.000 0.291 22 I C -1.581 174.586 176.117 0.082 0.000 1.046 22 I CA -1.653 59.687 61.300 0.067 0.000 1.324 22 I CB 0.536 38.580 38.000 0.072 0.000 1.409 22 I HN 0.291 nan 8.210 nan 0.000 0.494 23 P HA 0.102 nan 4.420 nan 0.000 0.271 23 P C -0.902 176.464 177.300 0.110 0.000 1.218 23 P CA -0.210 62.935 63.100 0.076 0.000 0.780 23 P CB 0.409 32.130 31.700 0.034 0.000 0.901 24 F N 1.878 121.811 119.950 -0.027 0.000 2.385 24 F HA 0.276 4.803 4.527 0.000 0.000 0.360 24 F C 1.350 177.120 175.800 -0.049 0.000 1.122 24 F CA -0.152 57.821 58.000 -0.045 0.000 1.090 24 F CB 1.090 40.053 39.000 -0.061 0.000 1.150 24 F HN 0.374 nan 8.300 nan 0.000 0.472 25 T N 2.990 117.264 114.554 -0.468 0.000 3.014 25 T HA 0.112 4.463 4.350 0.000 0.000 0.250 25 T C 0.683 175.173 174.700 -0.349 0.000 1.060 25 T CA -0.159 61.763 62.100 -0.296 0.000 1.040 25 T CB -0.256 68.483 68.868 -0.215 0.000 0.971 25 T HN 0.392 nan 8.240 nan 0.000 0.497 26 L N 3.178 124.038 121.223 -0.605 0.000 2.667 26 L HA 0.147 4.487 4.340 0.000 0.000 0.278 26 L C 0.559 177.285 176.870 -0.240 0.000 1.217 26 L CA 0.027 54.607 54.840 -0.433 0.000 0.935 26 L CB -0.224 41.554 42.059 -0.468 0.000 1.193 26 L HN 0.236 nan 8.230 nan 0.000 0.493 27 K N 5.136 125.395 120.400 -0.236 0.000 2.473 27 K HA 0.083 4.404 4.320 0.000 0.000 0.277 27 K C 1.148 177.675 176.600 -0.122 0.000 1.052 27 K CA 0.939 57.126 56.287 -0.166 0.000 1.114 27 K CB -0.255 32.136 32.500 -0.182 0.000 0.869 27 K HN 1.028 nan 8.250 nan 0.000 0.481 28 G N 3.113 111.871 108.800 -0.071 0.000 2.166 28 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 28 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 28 G C 0.366 175.262 174.900 -0.007 0.000 0.986 28 G CA 0.353 45.428 45.100 -0.041 0.000 0.683 28 G HN 0.687 nan 8.290 nan 0.000 0.527 29 C N 0.728 120.050 119.300 0.037 0.000 2.742 29 C HA 0.606 5.066 4.460 0.000 0.000 0.283 29 C C 2.208 177.312 174.990 0.190 0.000 1.451 29 C CA 0.001 59.086 59.018 0.110 0.000 1.785 29 C CB -0.354 27.507 27.740 0.201 0.000 2.664 29 C HN 0.723 nan 8.230 nan 0.000 0.544 30 G N 0.310 109.189 108.800 0.131 0.000 2.920 30 G HA2 0.339 4.299 3.960 0.000 0.000 0.208 30 G HA3 0.339 4.299 3.960 0.000 0.000 0.208 30 G C 0.825 175.758 174.900 0.055 0.000 1.159 30 G CA 0.883 46.069 45.100 0.143 0.000 0.784 30 G HN 0.628 nan 8.290 nan 0.000 0.535 31 A N 0.369 123.199 122.820 0.016 0.000 2.959 31 A HA 0.702 5.023 4.320 0.000 0.000 0.280 31 A C -0.274 177.293 177.584 -0.028 0.000 0.953 31 A CA -0.374 51.659 52.037 -0.006 0.000 1.047 31 A CB 0.087 19.087 19.000 0.001 0.000 1.147 31 A HN 0.179 nan 8.150 nan 0.000 0.489 32 L N -0.438 120.745 121.223 -0.066 0.000 2.341 32 L HA 0.465 4.806 4.340 0.000 0.000 0.267 32 L C -0.189 176.622 176.870 -0.098 0.000 1.009 32 L CA -1.102 53.690 54.840 -0.081 0.000 0.819 32 L CB 1.854 43.847 42.059 -0.109 0.000 1.323 32 L HN 0.392 nan 8.230 nan 0.000 0.425 33 D N -0.089 120.278 120.400 -0.054 0.000 2.400 33 D HA -0.086 4.554 4.640 0.000 0.000 0.238 33 D C 0.694 176.983 176.300 -0.019 0.000 1.157 33 D CA 0.293 54.288 54.000 -0.007 0.000 0.889 33 D CB 0.856 41.672 40.800 0.027 0.000 1.199 33 D HN 0.401 nan 8.370 nan 0.000 0.436 34 W N 2.683 123.912 121.300 -0.117 0.000 2.280 34 W HA -0.263 4.397 4.660 0.000 0.000 0.332 34 W C 2.212 178.658 176.519 -0.121 0.000 1.300 34 W CA 2.404 59.672 57.345 -0.128 0.000 1.274 34 W CB -0.678 28.734 29.460 -0.080 0.000 1.141 34 W HN 0.601 nan 8.180 nan 0.000 0.474 35 G N -0.315 108.668 108.800 0.306 0.000 2.440 35 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 35 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 35 G C 1.429 176.317 174.900 -0.020 0.000 1.154 35 G CA 1.200 46.429 45.100 0.216 0.000 0.767 35 G HN 0.396 nan 8.290 nan 0.000 0.552 36 M N -0.121 119.443 119.600 -0.059 0.000 2.099 36 M HA -0.045 4.435 4.480 0.000 0.000 0.262 36 M C 2.782 178.974 176.300 -0.181 0.000 1.067 36 M CA 1.462 56.709 55.300 -0.089 0.000 1.124 36 M CB -0.100 32.459 32.600 -0.070 0.000 1.353 36 M HN 0.249 nan 8.290 nan 0.000 0.410 37 Q N -1.038 118.546 119.800 -0.360 0.000 2.135 37 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 37 Q C 2.160 177.866 176.000 -0.491 0.000 0.981 37 Q CA 1.859 57.281 55.803 -0.634 0.000 0.856 37 Q CB -0.273 27.739 28.738 -1.208 0.000 0.902 37 Q HN 0.589 nan 8.270 nan 0.000 0.425 38 S N 0.483 115.840 115.700 -0.572 0.000 2.368 38 S HA -0.134 4.337 4.470 0.000 0.000 0.224 38 S C 1.862 176.353 174.600 -0.182 0.000 1.029 38 S CA 0.889 58.782 58.200 -0.512 0.000 0.988 38 S CB 0.038 62.797 63.200 -0.735 0.000 0.838 38 S HN 0.275 nan 8.310 nan 0.000 0.462 39 R N 0.192 120.627 120.500 -0.109 0.000 2.075 39 R HA 0.064 4.404 4.340 0.000 0.000 0.232 39 R C 2.374 178.679 176.300 0.008 0.000 1.126 39 R CA 1.481 57.561 56.100 -0.034 0.000 0.963 39 R CB -0.517 29.772 30.300 -0.019 0.000 0.858 39 R HN 0.421 nan 8.270 nan 0.000 0.435 40 L N 0.211 121.462 121.223 0.046 0.000 2.141 40 L HA -0.125 4.215 4.340 0.000 0.000 0.209 40 L C 2.156 179.179 176.870 0.256 0.000 1.094 40 L CA 1.027 55.984 54.840 0.195 0.000 0.763 40 L CB -0.214 41.995 42.059 0.251 0.000 0.908 40 L HN 0.117 nan 8.230 nan 0.000 0.437 41 S N -0.562 115.250 115.700 0.187 0.000 2.474 41 S HA -0.086 4.384 4.470 0.000 0.000 0.235 41 S C 1.934 176.577 174.600 0.072 0.000 0.997 41 S CA 0.798 59.093 58.200 0.157 0.000 0.949 41 S CB -0.188 63.089 63.200 0.128 0.000 0.766 41 S HN 0.381 nan 8.310 nan 0.000 0.517 42 R N 0.239 120.757 120.500 0.029 0.000 2.153 42 R HA 0.194 4.534 4.340 0.000 0.000 0.218 42 R C 1.760 178.037 176.300 -0.039 0.000 1.072 42 R CA 0.750 56.848 56.100 -0.003 0.000 0.990 42 R CB -0.187 30.105 30.300 -0.014 0.000 0.889 42 R HN 0.421 nan 8.270 nan 0.000 0.452 43 I N -0.561 119.964 120.570 -0.076 0.000 2.385 43 I HA -0.055 4.115 4.170 0.000 0.000 0.244 43 I C 0.094 175.983 176.117 -0.380 0.000 1.089 43 I CA 0.563 61.695 61.300 -0.280 0.000 1.410 43 I CB 0.177 37.904 38.000 -0.455 0.000 1.117 43 I HN -0.113 nan 8.210 nan 0.000 0.429 44 F N 2.290 122.254 119.950 0.024 0.000 2.371 44 F HA 0.234 4.761 4.527 0.000 0.000 0.363 44 F C 0.692 176.502 175.800 0.017 0.000 1.122 44 F CA -0.878 57.135 58.000 0.021 0.000 1.129 44 F CB -0.123 38.872 39.000 -0.008 0.000 1.173 44 F HN 0.004 nan 8.300 nan 0.000 0.489 45 N N 5.727 124.535 118.700 0.180 0.000 2.365 45 N HA -0.051 4.689 4.740 0.000 0.000 0.265 45 N C -1.762 173.792 175.510 0.073 0.000 1.288 45 N CA -0.767 52.340 53.050 0.095 0.000 0.869 45 N CB 1.176 39.695 38.487 0.053 0.000 1.071 45 N HN 0.226 nan 8.380 nan 0.000 0.480 46 P HA -0.128 nan 4.420 nan 0.000 0.218 46 P C 1.035 178.315 177.300 -0.033 0.000 1.148 46 P CA 1.289 64.373 63.100 -0.027 0.000 0.822 46 P CB 0.311 32.004 31.700 -0.012 0.000 0.784 47 K N -0.489 119.908 120.400 -0.005 0.000 2.002 47 K HA -0.083 4.238 4.320 0.000 0.000 0.209 47 K C 2.065 178.671 176.600 0.010 0.000 1.048 47 K CA 2.301 58.589 56.287 0.001 0.000 0.930 47 K CB -1.732 30.775 32.500 0.012 0.000 0.714 47 K HN 0.334 nan 8.250 nan 0.000 0.438 48 T N -3.358 111.222 114.554 0.044 0.000 3.037 48 T HA 0.204 4.554 4.350 0.000 0.000 0.252 48 T C 1.398 176.121 174.700 0.038 0.000 1.073 48 T CA 0.834 62.975 62.100 0.069 0.000 1.091 48 T CB 0.228 69.206 68.868 0.183 0.000 0.935 48 T HN 0.356 nan 8.240 nan 0.000 0.488 49 G N 1.371 110.196 108.800 0.041 0.000 2.153 49 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 49 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 49 G C -0.127 174.829 174.900 0.094 0.000 0.994 49 G CA 0.513 45.616 45.100 0.004 0.000 0.698 49 G HN 0.748 nan 8.290 nan 0.000 0.521 50 K N -1.062 119.449 120.400 0.186 0.000 2.395 50 K HA 0.809 5.129 4.320 0.000 0.000 0.245 50 K C -0.600 176.125 176.600 0.207 0.000 1.017 50 K CA -0.521 55.866 56.287 0.166 0.000 0.852 50 K CB 2.266 34.713 32.500 -0.089 0.000 1.311 50 K HN 0.097 nan 8.250 nan 0.000 0.452 51 T N 0.175 114.760 114.554 0.052 0.000 2.916 51 T HA 0.458 4.808 4.350 0.000 0.000 0.305 51 T C -1.758 172.894 174.700 -0.080 0.000 1.119 51 T CA -0.602 61.480 62.100 -0.030 0.000 1.008 51 T CB 1.307 69.996 68.868 -0.298 0.000 1.129 51 T HN 0.182 nan 8.240 nan 0.000 0.480 52 V N 5.428 125.344 119.914 0.002 0.000 2.378 52 V HA 0.559 4.679 4.120 0.000 0.000 0.288 52 V C -0.072 176.042 176.094 0.034 0.000 1.016 52 V CA -0.707 61.600 62.300 0.012 0.000 0.840 52 V CB 1.299 33.164 31.823 0.070 0.000 0.994 52 V HN 0.904 nan 8.190 nan 0.000 0.431 53 M N 5.786 125.400 119.600 0.023 0.000 2.294 53 M HA 0.623 5.103 4.480 0.000 0.000 0.335 53 M C -1.526 174.844 176.300 0.117 0.000 1.079 53 M CA -0.947 54.377 55.300 0.040 0.000 0.982 53 M CB 1.716 34.305 32.600 -0.017 0.000 1.651 53 M HN 0.581 nan 8.290 nan 0.000 0.437 54 L N 5.393 126.732 121.223 0.193 0.000 2.259 54 L HA 0.682 5.022 4.340 0.000 0.000 0.288 54 L C -0.822 176.295 176.870 0.413 0.000 1.051 54 L CA 0.093 55.127 54.840 0.323 0.000 0.824 54 L CB 0.753 43.044 42.059 0.387 0.000 1.206 54 L HN 0.762 nan 8.230 nan 0.000 0.429 55 A N 5.355 128.415 122.820 0.400 0.000 2.290 55 A HA 0.655 4.975 4.320 0.000 0.000 0.310 55 A C -0.498 177.486 177.584 0.666 0.000 1.202 55 A CA -0.437 51.804 52.037 0.342 0.000 0.837 55 A CB -0.016 19.111 19.000 0.213 0.000 1.139 55 A HN 0.816 nan 8.150 nan 0.000 0.509 56 F N 0.905 121.056 119.950 0.335 0.000 2.538 56 F HA 0.280 4.807 4.527 0.000 0.000 0.390 56 F C 0.208 176.190 175.800 0.303 0.000 1.448 56 F CA -0.838 57.374 58.000 0.352 0.000 1.115 56 F CB 0.389 39.447 39.000 0.097 0.000 1.268 56 F HN 0.407 nan 8.300 nan 0.000 0.515 57 D N -0.926 119.558 120.400 0.141 0.000 2.339 57 D HA -0.081 4.559 4.640 0.000 0.000 0.217 57 D C 1.256 177.731 176.300 0.291 0.000 1.050 57 D CA 0.172 54.249 54.000 0.129 0.000 0.856 57 D CB -0.794 40.042 40.800 0.061 0.000 0.922 57 D HN 0.554 nan 8.370 nan 0.000 0.518 58 H N 0.920 120.098 119.070 0.181 0.000 2.460 58 H HA -0.076 4.480 4.556 0.000 0.000 0.297 58 H C 2.095 177.325 175.328 -0.163 0.000 1.103 58 H CA 1.283 57.363 56.048 0.053 0.000 1.292 58 H CB -0.148 29.654 29.762 0.067 0.000 1.376 58 H HN 0.363 nan 8.280 nan 0.000 0.531 59 G N 1.133 109.992 108.800 0.099 0.000 2.509 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 59 G C 1.494 176.406 174.900 0.021 0.000 1.124 59 G CA 0.618 45.724 45.100 0.009 0.000 0.776 59 G HN 0.631 nan 8.290 nan 0.000 0.547 60 Y N 0.726 121.084 120.300 0.096 0.000 2.403 60 Y HA 0.094 4.644 4.550 0.000 0.000 0.291 60 Y C 1.703 177.750 175.900 0.246 0.000 1.143 60 Y CA 0.862 59.057 58.100 0.160 0.000 1.257 60 Y CB -0.498 38.068 38.460 0.177 0.000 0.984 60 Y HN 0.294 nan 8.280 nan 0.000 0.550 61 F N -1.841 117.894 119.950 -0.358 0.000 2.856 61 F HA 0.452 4.979 4.527 0.000 0.000 0.338 61 F C 1.127 176.851 175.800 -0.128 0.000 1.100 61 F CA -0.460 57.408 58.000 -0.220 0.000 1.150 61 F CB -0.046 38.754 39.000 -0.333 0.000 1.101 61 F HN -0.038 nan 8.300 nan 0.000 0.548 62 Q N 1.359 120.763 119.800 -0.661 0.000 2.245 62 Q HA 0.408 4.749 4.340 0.000 0.000 0.236 62 Q C 1.205 177.069 176.000 -0.227 0.000 0.842 62 Q CA 0.219 55.705 55.803 -0.528 0.000 0.945 62 Q CB 1.407 29.736 28.738 -0.682 0.000 1.122 62 Q HN 0.576 nan 8.270 nan 0.000 0.506 63 G N 2.369 111.082 108.800 -0.146 0.000 2.601 63 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 63 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 63 G C -2.576 172.285 174.900 -0.065 0.000 1.294 63 G CA -0.755 44.305 45.100 -0.068 0.000 0.912 63 G HN 0.116 nan 8.290 nan 0.000 0.574 64 P HA 0.383 nan 4.420 nan 0.000 0.271 64 P C 0.107 177.378 177.300 -0.048 0.000 1.380 64 P CA 0.402 63.478 63.100 -0.039 0.000 0.992 64 P CB 0.861 32.544 31.700 -0.027 0.000 1.230 65 T N 2.360 116.879 114.554 -0.060 0.000 2.899 65 T HA 0.218 4.568 4.350 0.000 0.000 0.284 65 T C 0.102 174.783 174.700 -0.031 0.000 1.004 65 T CA -0.242 61.829 62.100 -0.049 0.000 1.043 65 T CB 0.108 68.944 68.868 -0.054 0.000 1.013 65 T HN 0.169 nan 8.240 nan 0.000 0.518 66 T N 3.227 117.786 114.554 0.007 0.000 2.778 66 T HA 0.381 4.732 4.350 0.000 0.000 0.282 66 T C 1.418 176.174 174.700 0.092 0.000 0.983 66 T CA 0.951 63.072 62.100 0.035 0.000 1.193 66 T CB -0.219 68.676 68.868 0.045 0.000 0.938 66 T HN 1.074 nan 8.240 nan 0.000 0.523 67 G N 2.842 111.666 108.800 0.040 0.000 2.254 67 G HA2 -0.214 3.746 3.960 0.000 0.000 0.225 67 G HA3 -0.214 3.746 3.960 0.000 0.000 0.225 67 G C 0.587 175.360 174.900 -0.213 0.000 1.003 67 G CA -0.067 45.065 45.100 0.052 0.000 0.622 67 G HN 0.654 nan 8.290 nan 0.000 0.507 68 L N 0.667 121.736 121.223 -0.257 0.000 2.857 68 L HA 0.343 4.683 4.340 0.000 0.000 0.249 68 L C 1.959 178.746 176.870 -0.137 0.000 1.172 68 L CA 0.196 54.860 54.840 -0.294 0.000 0.980 68 L CB 0.408 42.266 42.059 -0.334 0.000 1.299 68 L HN 0.136 nan 8.230 nan 0.000 0.535 69 E N 0.750 120.892 120.200 -0.096 0.000 2.118 69 E HA -0.093 4.258 4.350 0.000 0.000 0.195 69 E C 0.481 177.049 176.600 -0.053 0.000 0.992 69 E CA 1.048 57.413 56.400 -0.058 0.000 0.804 69 E CB 0.102 29.777 29.700 -0.042 0.000 0.741 69 E HN 0.120 nan 8.360 nan 0.000 0.458 70 R N 0.669 121.126 120.500 -0.072 0.000 2.547 70 R HA 0.213 4.553 4.340 0.000 0.000 0.280 70 R C 0.344 176.589 176.300 -0.092 0.000 1.630 70 R CA -0.175 55.888 56.100 -0.063 0.000 1.470 70 R CB 0.485 30.753 30.300 -0.054 0.000 1.178 70 R HN 0.103 nan 8.270 nan 0.000 0.591 71 I N 1.230 121.753 120.570 -0.078 0.000 2.361 71 I HA -0.270 3.900 4.170 0.000 0.000 0.251 71 I C 1.790 177.840 176.117 -0.112 0.000 1.133 71 I CA 1.506 62.738 61.300 -0.114 0.000 1.413 71 I CB -0.450 37.550 38.000 0.000 0.000 1.073 71 I HN 0.431 nan 8.210 nan 0.000 0.424 72 D N 0.860 121.231 120.400 -0.049 0.000 2.264 72 D HA -0.171 4.469 4.640 0.000 0.000 0.208 72 D C 1.971 178.221 176.300 -0.083 0.000 0.966 72 D CA 1.235 55.213 54.000 -0.035 0.000 0.864 72 D CB -0.214 40.585 40.800 -0.002 0.000 0.933 72 D HN 0.398 nan 8.370 nan 0.000 0.499 73 I N -0.571 119.940 120.570 -0.098 0.000 3.194 73 I HA 0.007 4.178 4.170 0.000 0.000 0.271 73 I C 1.973 178.009 176.117 -0.134 0.000 1.150 73 I CA 0.084 61.325 61.300 -0.097 0.000 1.440 73 I CB 0.005 37.964 38.000 -0.068 0.000 1.276 73 I HN -0.136 nan 8.210 nan 0.000 0.457 74 N N 0.730 119.342 118.700 -0.147 0.000 2.251 74 N HA 0.010 4.751 4.740 0.000 0.000 0.181 74 N C 1.596 176.975 175.510 -0.218 0.000 1.019 74 N CA 1.210 54.170 53.050 -0.150 0.000 0.862 74 N CB 0.341 38.751 38.487 -0.128 0.000 0.992 74 N HN 0.086 nan 8.380 nan 0.000 0.429 75 I N -0.090 120.279 120.570 -0.334 0.000 3.265 75 I HA 0.221 4.391 4.170 0.000 0.000 0.282 75 I C 2.052 177.628 176.117 -0.902 0.000 1.207 75 I CA 0.350 61.349 61.300 -0.503 0.000 1.449 75 I CB -1.447 36.194 38.000 -0.599 0.000 1.121 75 I HN 0.025 nan 8.210 nan 0.000 0.442 76 A N 2.471 124.764 122.820 -0.878 0.000 1.917 76 A HA -0.144 4.176 4.320 0.000 0.000 0.219 76 A C -0.081 176.985 177.584 -0.863 0.000 1.182 76 A CA 1.983 53.306 52.037 -1.190 0.000 0.633 76 A CB -2.059 16.694 19.000 -0.411 0.000 0.819 76 A HN 0.280 nan 8.150 nan 0.000 0.448 77 P HA -0.038 nan 4.420 nan 0.000 0.230 77 P C 1.008 178.223 177.300 -0.141 0.000 1.158 77 P CA 0.662 63.632 63.100 -0.216 0.000 0.769 77 P CB -0.066 31.564 31.700 -0.116 0.000 0.807 78 L N -3.452 117.617 121.223 -0.257 0.000 2.375 78 L HA 0.019 4.360 4.340 0.000 0.000 0.215 78 L C 1.881 178.793 176.870 0.069 0.000 1.108 78 L CA 0.397 55.227 54.840 -0.017 0.000 0.830 78 L CB -0.818 41.219 42.059 -0.036 0.000 0.959 78 L HN -0.101 nan 8.230 nan 0.000 0.457 79 F N 1.735 121.687 119.950 0.003 0.000 2.063 79 F HA -0.295 4.233 4.527 0.000 0.000 0.298 79 F C 2.658 178.448 175.800 -0.016 0.000 1.109 79 F CA 1.655 59.659 58.000 0.006 0.000 1.212 79 F CB -1.147 37.849 39.000 -0.007 0.000 0.973 79 F HN 0.314 nan 8.300 nan 0.000 0.480 80 E N -0.621 119.627 120.200 0.080 0.000 2.267 80 E HA -0.234 4.116 4.350 0.000 0.000 0.197 80 E C 1.407 177.893 176.600 -0.190 0.000 0.998 80 E CA 1.720 58.059 56.400 -0.103 0.000 0.830 80 E CB -0.722 28.835 29.700 -0.239 0.000 0.751 80 E HN 0.527 nan 8.360 nan 0.000 0.491 81 H N 0.414 119.545 119.070 0.102 0.000 2.539 81 H HA 0.379 4.936 4.556 0.000 0.000 0.267 81 H C 0.612 176.005 175.328 0.107 0.000 0.982 81 H CA 0.563 56.666 56.048 0.091 0.000 1.146 81 H CB 0.305 30.113 29.762 0.078 0.000 1.382 81 H HN 0.248 nan 8.280 nan 0.000 0.577 82 A N 0.625 123.566 122.820 0.201 0.000 2.282 82 A HA 0.224 4.544 4.320 0.000 0.000 0.319 82 A C 0.597 178.254 177.584 0.121 0.000 1.121 82 A CA -0.577 51.566 52.037 0.177 0.000 0.836 82 A CB 1.083 20.209 19.000 0.210 0.000 1.146 82 A HN 0.001 nan 8.150 nan 0.000 0.494 83 D N -0.695 119.767 120.400 0.103 0.000 2.137 83 D HA 0.084 4.724 4.640 0.000 0.000 0.202 83 D C 0.429 176.743 176.300 0.023 0.000 0.970 83 D CA 1.935 55.970 54.000 0.059 0.000 0.837 83 D CB 0.331 41.171 40.800 0.068 0.000 0.981 83 D HN 0.404 nan 8.370 nan 0.000 0.475 84 V N 0.478 120.407 119.914 0.025 0.000 2.851 84 V HA 0.352 4.472 4.120 0.000 0.000 0.307 84 V C -1.607 174.512 176.094 0.041 0.000 1.129 84 V CA -0.890 61.406 62.300 -0.007 0.000 0.932 84 V CB 1.892 33.665 31.823 -0.083 0.000 1.024 84 V HN -0.096 nan 8.190 nan 0.000 0.426 85 L N 6.215 127.457 121.223 0.031 0.000 2.334 85 L HA 0.638 4.978 4.340 0.000 0.000 0.277 85 L C -0.120 176.712 176.870 -0.064 0.000 1.075 85 L CA -0.416 54.474 54.840 0.083 0.000 0.804 85 L CB 1.638 43.731 42.059 0.057 0.000 1.174 85 L HN 0.807 nan 8.230 nan 0.000 0.438 86 M N 4.879 124.389 119.600 -0.150 0.000 2.197 86 M HA 0.599 5.080 4.480 0.000 0.000 0.301 86 M C -0.836 175.116 176.300 -0.580 0.000 0.987 86 M CA -0.182 54.958 55.300 -0.267 0.000 0.921 86 M CB 1.296 33.815 32.600 -0.136 0.000 1.569 86 M HN 0.923 nan 8.290 nan 0.000 0.431 87 C N 0.200 119.212 119.300 -0.481 0.000 3.253 87 C HA 0.856 5.316 4.460 0.000 0.000 0.362 87 C C 0.160 175.010 174.990 -0.234 0.000 1.487 87 C CA -0.163 58.555 59.018 -0.500 0.000 1.179 87 C CB 1.212 28.448 27.740 -0.840 0.000 1.660 87 C HN 0.971 nan 8.230 nan 0.000 0.438 88 T N -1.240 113.232 114.554 -0.135 0.000 2.902 88 T HA 0.465 4.815 4.350 0.000 0.000 0.280 88 T C 1.092 175.760 174.700 -0.053 0.000 0.992 88 T CA 0.052 62.109 62.100 -0.071 0.000 1.015 88 T CB 0.929 69.798 68.868 0.003 0.000 1.044 88 T HN 1.156 nan 8.240 nan 0.000 0.520 89 R N 0.521 120.996 120.500 -0.042 0.000 2.148 89 R HA 0.086 4.427 4.340 0.000 0.000 0.227 89 R C 2.215 178.513 176.300 -0.003 0.000 1.103 89 R CA 1.245 57.328 56.100 -0.028 0.000 0.983 89 R CB -1.130 29.153 30.300 -0.029 0.000 0.874 89 R HN 0.706 nan 8.270 nan 0.000 0.451 90 G N 1.876 110.683 108.800 0.011 0.000 2.404 90 G HA2 -0.143 3.818 3.960 0.000 0.000 0.215 90 G HA3 -0.143 3.818 3.960 0.000 0.000 0.215 90 G C 1.432 176.359 174.900 0.045 0.000 1.174 90 G CA 0.527 45.645 45.100 0.030 0.000 0.780 90 G HN 0.145 nan 8.290 nan 0.000 0.537 91 I N 0.408 121.014 120.570 0.060 0.000 2.353 91 I HA -0.011 4.159 4.170 0.000 0.000 0.248 91 I C 2.623 178.800 176.117 0.100 0.000 1.119 91 I CA 0.488 61.852 61.300 0.105 0.000 1.417 91 I CB -0.974 37.124 38.000 0.163 0.000 1.078 91 I HN 0.112 nan 8.210 nan 0.000 0.421 92 L N 1.097 122.349 121.223 0.048 0.000 1.989 92 L HA -0.197 4.143 4.340 0.000 0.000 0.211 92 L C 2.728 179.612 176.870 0.023 0.000 1.071 92 L CA 1.958 56.810 54.840 0.020 0.000 0.749 92 L CB -0.582 41.461 42.059 -0.028 0.000 0.890 92 L HN 0.100 nan 8.230 nan 0.000 0.431 93 R N -1.082 119.429 120.500 0.018 0.000 2.115 93 R HA -0.080 4.260 4.340 0.000 0.000 0.226 93 R C 2.369 178.687 176.300 0.029 0.000 1.100 93 R CA 1.330 57.440 56.100 0.017 0.000 0.980 93 R CB -0.248 30.058 30.300 0.011 0.000 0.875 93 R HN 0.660 nan 8.270 nan 0.000 0.445 94 S N -0.373 115.352 115.700 0.041 0.000 2.404 94 S HA -0.046 4.424 4.470 0.000 0.000 0.223 94 S C 1.763 176.397 174.600 0.057 0.000 1.040 94 S CA 0.826 59.053 58.200 0.045 0.000 0.957 94 S CB 0.260 63.487 63.200 0.045 0.000 0.826 94 S HN 0.205 nan 8.310 nan 0.000 0.491 95 V N -1.852 118.112 119.914 0.082 0.000 3.382 95 V HA 0.546 4.666 4.120 0.000 0.000 0.296 95 V C -0.111 176.075 176.094 0.154 0.000 1.529 95 V CA -0.511 61.852 62.300 0.105 0.000 1.048 95 V CB 0.332 32.219 31.823 0.107 0.000 0.878 95 V HN 0.226 nan 8.190 nan 0.000 0.442 96 V N 3.713 123.700 119.914 0.122 0.000 2.334 96 V HA 0.441 4.561 4.120 0.000 0.000 0.267 96 V C -2.279 173.834 176.094 0.032 0.000 1.040 96 V CA -1.541 60.800 62.300 0.067 0.000 0.866 96 V CB 0.832 32.612 31.823 -0.070 0.000 1.019 96 V HN 0.331 nan 8.190 nan 0.000 0.468 97 P HA 0.117 nan 4.420 nan 0.000 0.263 97 P C -1.797 175.508 177.300 0.009 0.000 1.195 97 P CA -1.065 62.066 63.100 0.052 0.000 0.762 97 P CB 0.273 32.024 31.700 0.086 0.000 0.799 98 P HA -0.178 nan 4.420 nan 0.000 0.221 98 P C 0.965 178.261 177.300 -0.006 0.000 1.145 98 P CA 1.208 64.301 63.100 -0.011 0.000 0.795 98 P CB -0.179 31.518 31.700 -0.004 0.000 0.775 99 A N -0.316 122.510 122.820 0.009 0.000 2.172 99 A HA -0.084 4.237 4.320 0.000 0.000 0.216 99 A C 2.124 179.718 177.584 0.017 0.000 1.154 99 A CA 1.560 53.605 52.037 0.014 0.000 0.701 99 A CB -1.692 17.321 19.000 0.021 0.000 0.789 99 A HN 0.168 nan 8.150 nan 0.000 0.465 100 T N 0.496 115.061 114.554 0.018 0.000 2.760 100 T HA -0.210 4.140 4.350 0.000 0.000 0.269 100 T C 1.100 175.802 174.700 0.002 0.000 1.047 100 T CA 1.433 63.546 62.100 0.023 0.000 1.139 100 T CB -0.474 68.372 68.868 -0.037 0.000 0.855 100 T HN 0.709 nan 8.240 nan 0.000 0.471 101 N N 0.887 119.579 118.700 -0.013 0.000 2.725 101 N HA -0.165 4.575 4.740 0.000 0.000 0.251 101 N C -0.714 174.789 175.510 -0.012 0.000 1.031 101 N CA 0.433 53.477 53.050 -0.010 0.000 0.720 101 N CB -0.683 37.805 38.487 0.001 0.000 0.930 101 N HN 0.226 nan 8.380 nan 0.000 0.543 102 R N 0.329 120.812 120.500 -0.029 0.000 2.628 102 R HA 0.608 4.948 4.340 0.000 0.000 0.288 102 R C -2.393 173.883 176.300 -0.040 0.000 0.980 102 R CA -1.959 54.126 56.100 -0.025 0.000 0.891 102 R CB 1.006 31.293 30.300 -0.022 0.000 1.188 102 R HN 0.028 nan 8.270 nan 0.000 0.450 103 P HA 0.013 nan 4.420 nan 0.000 0.266 103 P C -0.864 176.401 177.300 -0.058 0.000 1.195 103 P CA -0.223 62.851 63.100 -0.044 0.000 0.768 103 P CB 0.521 32.192 31.700 -0.048 0.000 0.838 104 V N 1.131 121.005 119.914 -0.067 0.000 2.680 104 V HA 0.609 4.729 4.120 0.000 0.000 0.309 104 V C -0.681 175.360 176.094 -0.087 0.000 1.052 104 V CA -0.896 61.353 62.300 -0.085 0.000 0.908 104 V CB 2.307 34.072 31.823 -0.097 0.000 1.001 104 V HN 0.169 nan 8.190 nan 0.000 0.431 105 V N 5.982 125.834 119.914 -0.104 0.000 2.357 105 V HA 0.446 4.566 4.120 0.000 0.000 0.284 105 V C 0.060 176.081 176.094 -0.122 0.000 1.018 105 V CA -0.431 61.808 62.300 -0.102 0.000 0.841 105 V CB 1.315 33.077 31.823 -0.102 0.000 0.991 105 V HN 0.835 nan 8.190 nan 0.000 0.437 106 L N 4.785 125.943 121.223 -0.109 0.000 2.292 106 L HA 0.516 4.857 4.340 0.000 0.000 0.284 106 L C 0.587 177.377 176.870 -0.134 0.000 1.065 106 L CA -0.651 54.116 54.840 -0.120 0.000 0.806 106 L CB 1.160 43.161 42.059 -0.096 0.000 1.175 106 L HN 0.617 nan 8.230 nan 0.000 0.431 107 R N 3.546 123.949 120.500 -0.161 0.000 2.421 107 R HA 0.195 4.535 4.340 0.000 0.000 0.305 107 R C 0.083 176.256 176.300 -0.212 0.000 1.039 107 R CA 0.489 56.462 56.100 -0.213 0.000 1.003 107 R CB 0.710 30.854 30.300 -0.261 0.000 0.959 107 R HN 0.675 nan 8.270 nan 0.000 0.427 108 A N 3.344 126.042 122.820 -0.204 0.000 2.564 108 A HA 0.277 4.597 4.320 0.000 0.000 0.279 108 A C -0.444 177.043 177.584 -0.162 0.000 1.232 108 A CA 0.133 52.078 52.037 -0.154 0.000 0.950 108 A CB -0.101 18.835 19.000 -0.107 0.000 1.138 108 A HN 0.788 nan 8.150 nan 0.000 0.526 109 S N -1.919 113.628 115.700 -0.254 0.000 2.632 109 S HA 0.947 5.418 4.470 0.000 0.000 0.289 109 S C 0.040 174.465 174.600 -0.292 0.000 1.115 109 S CA -0.149 57.926 58.200 -0.208 0.000 0.889 109 S CB 1.925 65.036 63.200 -0.148 0.000 1.116 109 S HN 1.553 nan 8.310 nan 0.000 0.486 110 G N -0.434 108.321 108.800 -0.074 0.000 2.399 110 G HA2 0.608 4.569 3.960 0.000 0.000 0.256 110 G HA3 0.608 4.569 3.960 0.000 0.000 0.256 110 G C 0.061 175.030 174.900 0.115 0.000 1.236 110 G CA 0.357 45.525 45.100 0.112 0.000 0.914 110 G HN 2.145 nan 8.290 nan 0.000 0.482 111 A N -1.011 121.892 122.820 0.138 0.000 3.021 111 A HA -0.102 4.218 4.320 0.000 0.000 0.257 111 A C 0.549 178.167 177.584 0.057 0.000 1.277 111 A CA 2.065 54.147 52.037 0.075 0.000 1.012 111 A CB -2.535 16.477 19.000 0.020 0.000 1.147 111 A HN 2.441 nan 8.150 nan 0.000 0.861 112 N N 0.018 118.785 118.700 0.112 0.000 2.563 112 N HA 0.831 5.571 4.740 0.000 0.000 0.288 112 N C -0.274 175.332 175.510 0.160 0.000 1.246 112 N CA 0.129 53.224 53.050 0.076 0.000 0.946 112 N CB 1.436 39.932 38.487 0.014 0.000 1.213 112 N HN 1.408 nan 8.380 nan 0.000 0.578 113 S N -2.295 113.499 115.700 0.157 0.000 2.587 113 S HA 0.274 4.744 4.470 0.000 0.000 0.269 113 S C 0.782 175.511 174.600 0.214 0.000 1.154 113 S CA -0.707 57.622 58.200 0.215 0.000 0.824 113 S CB -0.160 63.111 63.200 0.118 0.000 1.118 113 S HN 0.665 nan 8.310 nan 0.000 0.462 114 I N -0.598 120.092 120.570 0.200 0.000 2.850 114 I HA 0.089 4.259 4.170 0.000 0.000 0.266 114 I C 1.161 177.330 176.117 0.087 0.000 1.257 114 I CA 1.012 62.401 61.300 0.150 0.000 1.465 114 I CB -0.593 37.446 38.000 0.064 0.000 1.091 114 I HN 0.554 nan 8.210 nan 0.000 0.467 115 L N 0.965 122.230 121.223 0.069 0.000 2.592 115 L HA 0.437 4.777 4.340 0.000 0.000 0.227 115 L C 1.041 177.938 176.870 0.045 0.000 1.127 115 L CA 0.021 54.890 54.840 0.047 0.000 0.884 115 L CB -0.346 41.734 42.059 0.036 0.000 1.065 115 L HN 0.451 nan 8.230 nan 0.000 0.457 116 A N -0.423 122.429 122.820 0.052 0.000 2.566 116 A HA 0.493 4.813 4.320 0.000 0.000 0.291 116 A C -0.985 176.621 177.584 0.037 0.000 1.278 116 A CA -0.487 51.574 52.037 0.040 0.000 0.711 116 A CB 0.771 19.789 19.000 0.030 0.000 1.332 116 A HN 0.011 nan 8.150 nan 0.000 0.478 117 E N -0.194 120.029 120.200 0.037 0.000 2.417 117 E HA 0.186 4.536 4.350 0.000 0.000 0.261 117 E C 0.475 177.055 176.600 -0.032 0.000 1.000 117 E CA -0.068 56.355 56.400 0.038 0.000 0.919 117 E CB 0.560 30.347 29.700 0.144 0.000 0.955 117 E HN 0.557 nan 8.360 nan 0.000 0.455 118 L N 3.971 125.145 121.223 -0.082 0.000 2.093 118 L HA -0.121 4.220 4.340 0.000 0.000 0.208 118 L C 1.899 178.495 176.870 -0.456 0.000 1.085 118 L CA 2.221 56.950 54.840 -0.185 0.000 0.755 118 L CB -0.442 41.536 42.059 -0.135 0.000 0.904 118 L HN 0.724 nan 8.230 nan 0.000 0.435 119 S N -1.580 113.763 115.700 -0.594 0.000 2.603 119 S HA -0.016 4.454 4.470 0.000 0.000 0.220 119 S C 1.142 175.525 174.600 -0.362 0.000 0.967 119 S CA 0.064 57.624 58.200 -1.067 0.000 0.920 119 S CB -0.872 61.904 63.200 -0.706 0.000 0.773 119 S HN 0.450 nan 8.310 nan 0.000 0.529 120 N N 3.063 121.599 118.700 -0.274 0.000 3.103 120 N HA 0.141 4.881 4.740 0.000 0.000 0.305 120 N C -0.748 174.611 175.510 -0.252 0.000 1.232 120 N CA 0.111 52.864 53.050 -0.495 0.000 1.190 120 N CB -0.324 37.792 38.487 -0.619 0.000 1.461 120 N HN 0.557 nan 8.380 nan 0.000 0.538 121 E N 0.063 120.198 120.200 -0.108 0.000 2.202 121 E HA 0.683 5.033 4.350 0.000 0.000 0.272 121 E C -0.858 175.733 176.600 -0.015 0.000 0.951 121 E CA -0.972 55.430 56.400 0.004 0.000 0.813 121 E CB 1.676 31.461 29.700 0.142 0.000 1.151 121 E HN 0.424 nan 8.360 nan 0.000 0.398 122 A N 1.631 124.443 122.820 -0.013 0.000 2.387 122 A HA 0.515 4.835 4.320 0.000 0.000 0.303 122 A C -0.598 176.973 177.584 -0.022 0.000 1.145 122 A CA -0.694 51.332 52.037 -0.018 0.000 0.801 122 A CB 1.045 20.030 19.000 -0.025 0.000 1.342 122 A HN 0.382 nan 8.150 nan 0.000 0.440 123 V N 0.888 120.786 119.914 -0.027 0.000 2.540 123 V HA 0.266 4.386 4.120 0.000 0.000 0.297 123 V C 1.244 177.314 176.094 -0.040 0.000 1.024 123 V CA 1.178 63.455 62.300 -0.039 0.000 1.105 123 V CB 0.661 32.463 31.823 -0.034 0.000 0.938 123 V HN 1.145 nan 8.190 nan 0.000 0.482 124 A N 5.851 128.636 122.820 -0.058 0.000 2.430 124 A HA 0.619 4.939 4.320 0.000 0.000 0.243 124 A C 0.041 177.597 177.584 -0.046 0.000 1.254 124 A CA 0.076 52.083 52.037 -0.050 0.000 0.914 124 A CB -0.031 18.930 19.000 -0.066 0.000 0.998 124 A HN 0.971 nan 8.150 nan 0.000 0.515 125 L N -3.033 118.161 121.223 -0.048 0.000 2.545 125 L HA 0.676 5.016 4.340 0.000 0.000 0.258 125 L C -0.397 176.453 176.870 -0.035 0.000 0.942 125 L CA -0.915 53.901 54.840 -0.039 0.000 0.855 125 L CB 0.789 42.821 42.059 -0.046 0.000 1.374 125 L HN 0.091 nan 8.230 nan 0.000 0.411 126 S N 1.595 117.279 115.700 -0.026 0.000 2.592 126 S HA 0.381 4.852 4.470 0.000 0.000 0.271 126 S C 1.095 175.681 174.600 -0.024 0.000 1.326 126 S CA -0.202 57.985 58.200 -0.022 0.000 1.024 126 S CB 0.902 64.092 63.200 -0.016 0.000 0.921 126 S HN 0.890 nan 8.310 nan 0.000 0.527 127 M N 1.517 121.104 119.600 -0.022 0.000 2.149 127 M HA -0.105 4.376 4.480 0.000 0.000 0.261 127 M C 1.537 177.826 176.300 -0.017 0.000 1.064 127 M CA 1.956 57.243 55.300 -0.021 0.000 1.102 127 M CB -1.408 31.181 32.600 -0.018 0.000 1.369 127 M HN 0.989 nan 8.290 nan 0.000 0.408 128 D N -0.424 119.967 120.400 -0.014 0.000 2.191 128 D HA -0.268 4.373 4.640 0.000 0.000 0.190 128 D C 1.615 177.908 176.300 -0.013 0.000 1.007 128 D CA 2.144 56.137 54.000 -0.012 0.000 0.865 128 D CB -0.261 40.532 40.800 -0.010 0.000 0.929 128 D HN 0.543 nan 8.370 nan 0.000 0.447 129 D N -1.340 119.051 120.400 -0.016 0.000 2.183 129 D HA 0.118 4.758 4.640 0.000 0.000 0.205 129 D C 1.948 178.236 176.300 -0.021 0.000 0.962 129 D CA 1.184 55.174 54.000 -0.017 0.000 0.849 129 D CB -0.338 40.451 40.800 -0.018 0.000 0.978 129 D HN 0.263 nan 8.370 nan 0.000 0.488 130 A N 0.076 122.881 122.820 -0.025 0.000 1.908 130 A HA -0.153 4.167 4.320 0.000 0.000 0.218 130 A C 2.465 180.035 177.584 -0.023 0.000 1.181 130 A CA 1.683 53.702 52.037 -0.030 0.000 0.627 130 A CB -0.898 18.082 19.000 -0.033 0.000 0.818 130 A HN 0.187 nan 8.150 nan 0.000 0.445 131 V N -0.060 119.844 119.914 -0.017 0.000 2.295 131 V HA -0.280 3.840 4.120 0.000 0.000 0.246 131 V C 2.630 178.719 176.094 -0.010 0.000 1.049 131 V CA 2.335 64.628 62.300 -0.011 0.000 1.024 131 V CB -0.827 30.991 31.823 -0.007 0.000 0.648 131 V HN 0.677 nan 8.190 nan 0.000 0.447 132 R N -0.227 120.267 120.500 -0.011 0.000 2.117 132 R HA -0.176 4.165 4.340 0.000 0.000 0.243 132 R C 2.016 178.309 176.300 -0.011 0.000 1.143 132 R CA 1.727 57.822 56.100 -0.009 0.000 0.968 132 R CB -0.275 30.020 30.300 -0.009 0.000 0.863 132 R HN 0.469 nan 8.270 nan 0.000 0.444 133 L N 0.607 121.820 121.223 -0.016 0.000 2.599 133 L HA 0.030 4.370 4.340 0.000 0.000 0.230 133 L C 0.382 177.239 176.870 -0.022 0.000 1.141 133 L CA 0.075 54.902 54.840 -0.021 0.000 0.877 133 L CB -0.255 41.787 42.059 -0.028 0.000 1.009 133 L HN 0.362 nan 8.230 nan 0.000 0.447 134 N N 0.173 118.864 118.700 -0.016 0.000 2.758 134 N HA -0.181 4.559 4.740 0.000 0.000 0.248 134 N C -0.193 175.305 175.510 -0.021 0.000 1.076 134 N CA 0.636 53.678 53.050 -0.013 0.000 0.696 134 N CB -1.141 37.340 38.487 -0.009 0.000 0.979 134 N HN 0.222 nan 8.380 nan 0.000 0.550 135 S N -0.620 115.064 115.700 -0.027 0.000 2.584 135 S HA 0.133 4.603 4.470 0.000 0.000 0.270 135 S C 1.522 176.104 174.600 -0.029 0.000 1.346 135 S CA -0.110 58.068 58.200 -0.037 0.000 1.018 135 S CB 1.196 64.371 63.200 -0.043 0.000 0.899 135 S HN 0.479 nan 8.310 nan 0.000 0.542 136 C N 0.988 120.266 119.300 -0.037 0.000 2.551 136 C HA 0.609 5.069 4.460 0.000 0.000 0.277 136 C C 1.213 176.186 174.990 -0.028 0.000 1.349 136 C CA 0.274 59.274 59.018 -0.031 0.000 1.750 136 C CB -1.271 26.444 27.740 -0.042 0.000 2.058 136 C HN 0.921 nan 8.230 nan 0.000 0.518 137 A N -0.185 122.612 122.820 -0.039 0.000 2.601 137 A HA 0.658 4.978 4.320 0.000 0.000 0.291 137 A C -1.179 176.375 177.584 -0.050 0.000 1.075 137 A CA -0.174 51.842 52.037 -0.035 0.000 0.671 137 A CB 0.674 19.657 19.000 -0.029 0.000 1.277 137 A HN 0.623 nan 8.150 nan 0.000 0.417 138 V N -1.881 118.004 119.914 -0.048 0.000 2.769 138 V HA 0.992 5.113 4.120 0.000 0.000 0.312 138 V C 0.039 176.092 176.094 -0.068 0.000 1.061 138 V CA -0.247 62.015 62.300 -0.063 0.000 0.931 138 V CB 1.140 32.928 31.823 -0.058 0.000 1.010 138 V HN 2.247 nan 8.190 nan 0.000 0.433 139 A N 2.730 125.496 122.820 -0.090 0.000 2.365 139 A HA 1.073 5.393 4.320 0.000 0.000 0.318 139 A C -0.148 177.365 177.584 -0.118 0.000 1.091 139 A CA -0.219 51.761 52.037 -0.095 0.000 0.763 139 A CB 1.714 20.654 19.000 -0.100 0.000 1.248 139 A HN 2.490 nan 8.150 nan 0.000 0.442 140 A N 1.364 124.121 122.820 -0.106 0.000 2.574 140 A HA 0.662 4.982 4.320 0.000 0.000 0.297 140 A C -1.161 176.354 177.584 -0.115 0.000 1.062 140 A CA -0.648 51.321 52.037 -0.113 0.000 0.686 140 A CB 1.143 20.091 19.000 -0.086 0.000 1.285 140 A HN 0.733 nan 8.150 nan 0.000 0.403 141 Q N 0.712 120.430 119.800 -0.137 0.000 2.314 141 Q HA 0.359 4.699 4.340 0.000 0.000 0.258 141 Q C -0.271 175.577 176.000 -0.254 0.000 0.954 141 Q CA -0.182 55.460 55.803 -0.267 0.000 0.890 141 Q CB 1.874 30.326 28.738 -0.476 0.000 1.210 141 Q HN 0.683 nan 8.270 nan 0.000 0.410 142 V N 3.793 123.551 119.914 -0.260 0.000 2.532 142 V HA 0.324 4.444 4.120 0.000 0.000 0.295 142 V C -1.406 174.548 176.094 -0.233 0.000 1.041 142 V CA -0.475 61.742 62.300 -0.138 0.000 0.926 142 V CB 0.818 32.606 31.823 -0.057 0.000 0.992 142 V HN 0.708 nan 8.190 nan 0.000 0.457 143 Y N 6.516 126.873 120.300 0.094 0.000 2.638 143 Y HA 0.473 5.024 4.550 0.000 0.000 0.367 143 Y C 0.360 176.341 175.900 0.135 0.000 1.001 143 Y CA -1.004 57.174 58.100 0.130 0.000 1.133 143 Y CB 0.467 38.998 38.460 0.117 0.000 1.199 143 Y HN 0.383 nan 8.280 nan 0.000 0.642 144 I N 1.352 122.064 120.570 0.236 0.000 2.752 144 I HA 0.037 4.207 4.170 0.000 0.000 0.289 144 I C 1.452 177.740 176.117 0.286 0.000 1.197 144 I CA 1.009 62.418 61.300 0.183 0.000 1.432 144 I CB 0.015 38.030 38.000 0.025 0.000 1.359 144 I HN 0.851 nan 8.210 nan 0.000 0.571 145 G N 4.514 113.432 108.800 0.197 0.000 2.205 145 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 145 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 145 G C 0.526 175.487 174.900 0.102 0.000 0.980 145 G CA 0.391 45.585 45.100 0.157 0.000 0.632 145 G HN 0.591 nan 8.290 nan 0.000 0.533 146 S N -0.754 115.023 115.700 0.129 0.000 2.707 146 S HA 0.490 4.960 4.470 0.000 0.000 0.276 146 S C 1.229 175.823 174.600 -0.011 0.000 1.179 146 S CA 0.250 58.486 58.200 0.059 0.000 0.992 146 S CB 1.795 65.038 63.200 0.072 0.000 1.030 146 S HN 0.393 nan 8.310 nan 0.000 0.554 147 E N -0.218 119.922 120.200 -0.101 0.000 2.085 147 E HA -0.189 4.161 4.350 0.000 0.000 0.194 147 E C -0.050 176.292 176.600 -0.431 0.000 0.994 147 E CA 1.518 57.744 56.400 -0.290 0.000 0.801 147 E CB -0.071 29.387 29.700 -0.403 0.000 0.743 147 E HN 0.688 nan 8.360 nan 0.000 0.453 148 Y N 0.601 120.898 120.300 -0.006 0.000 2.746 148 Y HA 0.143 4.694 4.550 0.000 0.000 0.312 148 Y C 1.520 177.476 175.900 0.093 0.000 1.117 148 Y CA -0.086 58.032 58.100 0.032 0.000 1.324 148 Y CB -0.014 38.440 38.460 -0.011 0.000 1.173 148 Y HN 0.149 nan 8.280 nan 0.000 0.529 149 E N 0.279 120.587 120.200 0.180 0.000 2.065 149 E HA -0.374 3.976 4.350 0.000 0.000 0.201 149 E C 1.724 178.440 176.600 0.193 0.000 1.016 149 E CA 2.083 58.601 56.400 0.197 0.000 0.818 149 E CB -0.080 29.707 29.700 0.147 0.000 0.749 149 E HN 0.692 nan 8.360 nan 0.000 0.453 150 H N 0.018 119.144 119.070 0.093 0.000 2.290 150 H HA -0.165 4.391 4.556 0.000 0.000 0.298 150 H C 2.196 177.581 175.328 0.095 0.000 1.087 150 H CA 2.433 58.527 56.048 0.077 0.000 1.291 150 H CB -0.228 29.568 29.762 0.056 0.000 1.369 150 H HN 0.125 nan 8.280 nan 0.000 0.492 151 Q N 0.428 120.320 119.800 0.154 0.000 2.096 151 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 151 Q C 2.618 178.643 176.000 0.041 0.000 0.982 151 Q CA 2.175 58.023 55.803 0.074 0.000 0.850 151 Q CB -0.638 28.198 28.738 0.163 0.000 0.901 151 Q HN 0.593 nan 8.270 nan 0.000 0.422 152 S N -0.791 114.981 115.700 0.120 0.000 2.399 152 S HA -0.143 4.327 4.470 0.000 0.000 0.231 152 S C 1.954 176.576 174.600 0.037 0.000 1.022 152 S CA 1.315 59.592 58.200 0.127 0.000 0.983 152 S CB -0.576 62.791 63.200 0.279 0.000 0.803 152 S HN 0.472 nan 8.310 nan 0.000 0.480 153 I N 1.442 122.012 120.570 -0.001 0.000 2.286 153 I HA -0.093 4.077 4.170 0.000 0.000 0.245 153 I C 2.718 178.789 176.117 -0.077 0.000 1.104 153 I CA 1.105 62.380 61.300 -0.041 0.000 1.397 153 I CB -0.316 37.657 38.000 -0.046 0.000 1.072 153 I HN 0.240 nan 8.210 nan 0.000 0.417 154 K N 0.881 121.201 120.400 -0.134 0.000 2.113 154 K HA -0.197 4.123 4.320 0.000 0.000 0.208 154 K C 1.864 178.426 176.600 -0.062 0.000 1.047 154 K CA 1.553 57.767 56.287 -0.122 0.000 0.928 154 K CB -0.321 32.082 32.500 -0.162 0.000 0.716 154 K HN 0.312 nan 8.250 nan 0.000 0.446 155 N N 1.037 119.712 118.700 -0.041 0.000 2.104 155 N HA -0.149 4.591 4.740 0.000 0.000 0.190 155 N C 1.701 177.189 175.510 -0.036 0.000 1.024 155 N CA 1.049 54.081 53.050 -0.030 0.000 0.853 155 N CB -0.219 38.259 38.487 -0.016 0.000 1.008 155 N HN 0.105 nan 8.380 nan 0.000 0.424 156 I N 1.195 121.742 120.570 -0.037 0.000 2.179 156 I HA -0.154 4.016 4.170 0.000 0.000 0.242 156 I C 2.210 178.306 176.117 -0.036 0.000 1.088 156 I CA 0.724 62.001 61.300 -0.038 0.000 1.357 156 I CB -0.972 37.006 38.000 -0.037 0.000 1.051 156 I HN 0.068 nan 8.210 nan 0.000 0.409 157 I N 0.345 120.892 120.570 -0.039 0.000 2.264 157 I HA -0.342 3.828 4.170 0.000 0.000 0.248 157 I C 2.718 178.817 176.117 -0.029 0.000 1.111 157 I CA 1.333 62.612 61.300 -0.034 0.000 1.382 157 I CB -0.285 37.691 38.000 -0.041 0.000 1.060 157 I HN 0.355 nan 8.210 nan 0.000 0.418 158 Q N 0.869 120.651 119.800 -0.031 0.000 2.046 158 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 158 Q C 2.385 178.370 176.000 -0.025 0.000 0.975 158 Q CA 1.443 57.230 55.803 -0.026 0.000 0.836 158 Q CB 0.009 28.732 28.738 -0.026 0.000 0.896 158 Q HN 0.497 nan 8.270 nan 0.000 0.428 159 L N -0.165 121.040 121.223 -0.029 0.000 2.083 159 L HA -0.176 4.164 4.340 0.000 0.000 0.209 159 L C 2.397 179.251 176.870 -0.025 0.000 1.083 159 L CA 0.691 55.514 54.840 -0.030 0.000 0.752 159 L CB -0.374 41.663 42.059 -0.037 0.000 0.899 159 L HN 0.128 nan 8.230 nan 0.000 0.433 160 V N -0.397 119.502 119.914 -0.024 0.000 2.295 160 V HA -0.288 3.833 4.120 0.000 0.000 0.246 160 V C 2.150 178.234 176.094 -0.017 0.000 1.049 160 V CA 1.887 64.175 62.300 -0.020 0.000 1.024 160 V CB -0.505 31.306 31.823 -0.020 0.000 0.648 160 V HN 0.397 nan 8.190 nan 0.000 0.447 161 D N 0.458 120.848 120.400 -0.017 0.000 2.116 161 D HA -0.179 4.461 4.640 0.000 0.000 0.193 161 D C 2.172 178.464 176.300 -0.013 0.000 0.998 161 D CA 1.931 55.922 54.000 -0.014 0.000 0.836 161 D CB -0.322 40.469 40.800 -0.014 0.000 0.951 161 D HN 0.446 nan 8.370 nan 0.000 0.449 162 A N 0.241 123.052 122.820 -0.014 0.000 1.929 162 A HA 0.093 4.413 4.320 0.000 0.000 0.216 162 A C 2.361 179.937 177.584 -0.013 0.000 1.176 162 A CA 1.807 53.836 52.037 -0.013 0.000 0.628 162 A CB -0.935 18.055 19.000 -0.016 0.000 0.816 162 A HN 0.295 nan 8.150 nan 0.000 0.444 163 G N -0.620 108.171 108.800 -0.015 0.000 2.440 163 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 163 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 163 G C 1.473 176.367 174.900 -0.010 0.000 1.154 163 G CA 1.342 46.434 45.100 -0.013 0.000 0.767 163 G HN 0.327 nan 8.290 nan 0.000 0.552 164 M N 0.565 120.159 119.600 -0.010 0.000 2.229 164 M HA 0.028 4.509 4.480 0.000 0.000 0.264 164 M C 2.288 178.585 176.300 -0.005 0.000 1.063 164 M CA 0.953 56.249 55.300 -0.008 0.000 1.114 164 M CB -0.736 31.859 32.600 -0.009 0.000 1.387 164 M HN 0.236 nan 8.290 nan 0.000 0.420 165 K N -0.815 119.582 120.400 -0.005 0.000 2.442 165 K HA -0.046 4.275 4.320 0.000 0.000 0.198 165 K C 1.523 178.123 176.600 -0.000 0.000 1.044 165 K CA 0.714 56.999 56.287 -0.003 0.000 0.948 165 K CB 0.266 32.764 32.500 -0.004 0.000 0.762 165 K HN 0.169 nan 8.250 nan 0.000 0.472 166 V N -1.030 118.884 119.914 0.000 0.000 3.392 166 V HA 0.125 4.246 4.120 0.000 0.000 0.285 166 V C 0.630 176.730 176.094 0.008 0.000 1.582 166 V CA 0.589 62.891 62.300 0.003 0.000 1.034 166 V CB 1.202 33.024 31.823 -0.002 0.000 0.846 166 V HN 0.454 nan 8.190 nan 0.000 0.431 167 G N 1.312 110.116 108.800 0.007 0.000 2.136 167 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 167 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 167 G C -0.054 174.847 174.900 0.000 0.000 0.989 167 G CA 0.523 45.628 45.100 0.008 0.000 0.682 167 G HN 0.429 nan 8.290 nan 0.000 0.522 168 M N 1.686 121.284 119.600 -0.004 0.000 2.088 168 M HA 0.613 5.093 4.480 0.000 0.000 0.346 168 M C -2.348 173.946 176.300 -0.009 0.000 1.111 168 M CA -2.780 52.516 55.300 -0.008 0.000 1.017 168 M CB 1.237 33.830 32.600 -0.012 0.000 1.568 168 M HN -0.068 nan 8.290 nan 0.000 0.445 169 P HA 0.215 nan 4.420 nan 0.000 0.271 169 P C -1.102 176.195 177.300 -0.005 0.000 1.218 169 P CA -0.178 62.924 63.100 0.002 0.000 0.780 169 P CB 0.490 32.205 31.700 0.024 0.000 0.901 170 T N 3.222 117.772 114.554 -0.006 0.000 2.794 170 T HA 0.496 4.847 4.350 0.000 0.000 0.280 170 T C -0.044 174.649 174.700 -0.011 0.000 0.987 170 T CA -0.412 61.678 62.100 -0.017 0.000 0.993 170 T CB 0.530 69.384 68.868 -0.023 0.000 0.939 170 T HN 0.344 nan 8.240 nan 0.000 0.449 171 M N 3.619 123.207 119.600 -0.021 0.000 2.088 171 M HA 0.631 5.111 4.480 0.000 0.000 0.346 171 M C -0.380 175.896 176.300 -0.041 0.000 1.111 171 M CA -0.700 54.588 55.300 -0.020 0.000 1.017 171 M CB 0.396 32.982 32.600 -0.023 0.000 1.568 171 M HN 0.691 nan 8.290 nan 0.000 0.445 172 A N 5.319 128.116 122.820 -0.038 0.000 2.289 172 A HA 0.618 4.939 4.320 0.000 0.000 0.298 172 A C -0.819 176.728 177.584 -0.062 0.000 1.208 172 A CA -0.602 51.404 52.037 -0.053 0.000 0.845 172 A CB 0.494 19.466 19.000 -0.046 0.000 1.125 172 A HN 0.669 nan 8.150 nan 0.000 0.517 173 V N 2.956 122.819 119.914 -0.084 0.000 2.398 173 V HA 0.375 4.495 4.120 0.000 0.000 0.286 173 V C 0.729 176.767 176.094 -0.093 0.000 1.026 173 V CA -0.193 62.050 62.300 -0.094 0.000 0.868 173 V CB 1.555 33.317 31.823 -0.101 0.000 0.982 173 V HN 0.984 nan 8.190 nan 0.000 0.443 174 T N 1.809 116.346 114.554 -0.028 0.000 2.855 174 T HA 0.468 4.818 4.350 0.000 0.000 0.290 174 T C 0.500 175.308 174.700 0.180 0.000 0.941 174 T CA -0.199 61.949 62.100 0.081 0.000 1.030 174 T CB 0.351 69.357 68.868 0.230 0.000 0.935 174 T HN 0.853 nan 8.240 nan 0.000 0.564 175 G N 2.483 111.260 108.800 -0.038 0.000 2.448 175 G HA2 0.559 4.520 3.960 0.000 0.000 0.285 175 G HA3 0.559 4.520 3.960 0.000 0.000 0.285 175 G C -0.349 174.719 174.900 0.280 0.000 1.176 175 G CA -0.726 44.383 45.100 0.014 0.000 0.852 175 G HN 0.773 nan 8.290 nan 0.000 0.530 182 R N 4.362 124.710 120.500 -0.252 0.000 4.231 182 R HA 0.373 4.713 4.340 0.000 0.000 0.250 182 R C -0.387 175.892 176.300 -0.036 0.000 1.600 182 R CA -0.395 55.575 56.100 -0.216 0.000 1.523 182 R CB 0.007 30.308 30.300 0.002 0.000 1.422 182 R HN 0.819 nan 8.270 nan 0.000 0.759 183 D N -1.201 119.139 120.400 -0.101 0.000 2.506 183 D HA -0.034 4.606 4.640 0.000 0.000 0.254 183 D C 0.698 177.081 176.300 0.139 0.000 1.089 183 D CA -0.750 53.280 54.000 0.050 0.000 1.050 183 D CB 0.807 41.616 40.800 0.015 0.000 1.221 183 D HN -0.070 nan 8.370 nan 0.000 0.589 184 Q N 0.342 120.238 119.800 0.160 0.000 2.096 184 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 184 Q C 1.971 178.043 176.000 0.121 0.000 0.982 184 Q CA 1.915 57.825 55.803 0.178 0.000 0.850 184 Q CB -0.085 28.717 28.738 0.107 0.000 0.901 184 Q HN 0.710 nan 8.270 nan 0.000 0.422 185 R N -1.180 119.363 120.500 0.071 0.000 2.115 185 R HA -0.151 4.189 4.340 0.000 0.000 0.230 185 R C 2.244 178.562 176.300 0.029 0.000 1.111 185 R CA 1.346 57.471 56.100 0.041 0.000 0.976 185 R CB -1.056 29.262 30.300 0.030 0.000 0.870 185 R HN 0.261 nan 8.270 nan 0.000 0.445 186 Y N 1.325 121.557 120.300 -0.113 0.000 2.133 186 Y HA -0.142 4.408 4.550 0.000 0.000 0.287 186 Y C 1.703 177.509 175.900 -0.158 0.000 1.134 186 Y CA 1.462 59.440 58.100 -0.203 0.000 1.133 186 Y CB -0.325 37.900 38.460 -0.392 0.000 0.987 186 Y HN -0.090 nan 8.280 nan 0.000 0.502 187 F N -0.179 119.775 119.950 0.006 0.000 2.216 187 F HA -0.177 4.350 4.527 0.000 0.000 0.300 187 F C 2.755 178.479 175.800 -0.127 0.000 1.085 187 F CA 1.567 59.523 58.000 -0.074 0.000 1.326 187 F CB -1.241 37.825 39.000 0.109 0.000 1.027 187 F HN -0.009 nan 8.300 nan 0.000 0.497 188 S N 0.235 115.981 115.700 0.077 0.000 2.370 188 S HA -0.190 4.280 4.470 0.000 0.000 0.226 188 S C 2.071 176.635 174.600 -0.060 0.000 1.033 188 S CA 1.237 59.434 58.200 -0.004 0.000 1.011 188 S CB -0.601 62.595 63.200 -0.007 0.000 0.852 188 S HN 0.302 nan 8.310 nan 0.000 0.457 189 L N 1.658 122.810 121.223 -0.118 0.000 1.994 189 L HA -0.014 4.326 4.340 0.000 0.000 0.208 189 L C 2.342 179.111 176.870 -0.168 0.000 1.071 189 L CA 2.142 56.896 54.840 -0.144 0.000 0.745 189 L CB -1.056 40.903 42.059 -0.168 0.000 0.892 189 L HN 0.233 nan 8.230 nan 0.000 0.431 190 A N -1.024 121.627 122.820 -0.281 0.000 1.877 190 A HA -0.216 4.104 4.320 0.000 0.000 0.216 190 A C 2.354 179.888 177.584 -0.084 0.000 1.186 190 A CA 2.554 54.465 52.037 -0.211 0.000 0.620 190 A CB -1.476 17.346 19.000 -0.297 0.000 0.822 190 A HN 0.646 nan 8.150 nan 0.000 0.443 191 T N -1.827 112.701 114.554 -0.044 0.000 2.746 191 T HA -0.196 4.155 4.350 0.000 0.000 0.267 191 T C 1.969 176.641 174.700 -0.046 0.000 1.039 191 T CA 1.613 63.694 62.100 -0.031 0.000 1.142 191 T CB -0.284 68.569 68.868 -0.025 0.000 0.866 191 T HN 0.397 nan 8.240 nan 0.000 0.444 192 R N 1.336 121.805 120.500 -0.052 0.000 2.073 192 R HA 0.223 4.563 4.340 0.000 0.000 0.229 192 R C 2.368 178.643 176.300 -0.043 0.000 1.120 192 R CA 1.136 57.207 56.100 -0.048 0.000 0.967 192 R CB -0.985 29.287 30.300 -0.047 0.000 0.862 192 R HN 0.558 nan 8.270 nan 0.000 0.436 193 I N 0.507 121.050 120.570 -0.046 0.000 2.163 193 I HA -0.276 3.894 4.170 0.000 0.000 0.243 193 I C 2.307 178.405 176.117 -0.033 0.000 1.085 193 I CA 1.456 62.734 61.300 -0.036 0.000 1.347 193 I CB -0.569 37.409 38.000 -0.036 0.000 1.044 193 I HN 0.330 nan 8.210 nan 0.000 0.408 194 A N 0.813 123.611 122.820 -0.037 0.000 1.917 194 A HA -0.243 4.077 4.320 0.000 0.000 0.219 194 A C 2.518 180.083 177.584 -0.032 0.000 1.182 194 A CA 2.204 54.220 52.037 -0.034 0.000 0.633 194 A CB -0.865 18.113 19.000 -0.036 0.000 0.819 194 A HN 0.476 nan 8.150 nan 0.000 0.448 195 A N -0.798 122.001 122.820 -0.034 0.000 1.930 195 A HA -0.085 4.235 4.320 0.000 0.000 0.217 195 A C 1.955 179.522 177.584 -0.029 0.000 1.175 195 A CA 1.893 53.910 52.037 -0.033 0.000 0.627 195 A CB -0.411 18.566 19.000 -0.039 0.000 0.815 195 A HN 0.580 nan 8.150 nan 0.000 0.443 196 E N -0.908 119.275 120.200 -0.028 0.000 2.150 196 E HA -0.117 4.233 4.350 0.000 0.000 0.193 196 E C 1.884 178.471 176.600 -0.021 0.000 0.985 196 E CA 1.144 57.530 56.400 -0.024 0.000 0.814 196 E CB -0.138 29.548 29.700 -0.023 0.000 0.752 196 E HN 0.403 nan 8.360 nan 0.000 0.466 197 M N -1.378 118.209 119.600 -0.022 0.000 2.296 197 M HA 0.124 4.604 4.480 0.000 0.000 0.265 197 M C 1.525 177.813 176.300 -0.021 0.000 1.064 197 M CA 1.521 56.809 55.300 -0.022 0.000 1.109 197 M CB -0.035 32.550 32.600 -0.025 0.000 1.396 197 M HN 0.357 nan 8.290 nan 0.000 0.430 198 G N -1.116 107.671 108.800 -0.022 0.000 2.370 198 G HA2 0.026 3.986 3.960 0.000 0.000 0.174 198 G HA3 0.026 3.986 3.960 0.000 0.000 0.174 198 G C 0.232 175.120 174.900 -0.019 0.000 1.002 198 G CA -0.116 44.972 45.100 -0.020 0.000 0.730 198 G HN 0.715 nan 8.290 nan 0.000 0.497 199 A N 0.097 122.905 122.820 -0.021 0.000 2.511 199 A HA 0.574 4.895 4.320 0.000 0.000 0.242 199 A C 1.182 178.758 177.584 -0.013 0.000 1.069 199 A CA 1.085 53.111 52.037 -0.019 0.000 0.763 199 A CB 0.411 19.397 19.000 -0.023 0.000 1.001 199 A HN 0.346 nan 8.150 nan 0.000 0.498 200 Q N 0.731 120.530 119.800 -0.001 0.000 2.402 200 Q HA 0.313 4.653 4.340 0.000 0.000 0.206 200 Q C -0.318 175.694 176.000 0.020 0.000 0.919 200 Q CA 0.946 56.753 55.803 0.007 0.000 0.923 200 Q CB 0.213 28.963 28.738 0.020 0.000 1.048 200 Q HN 0.771 nan 8.270 nan 0.000 0.515 201 I N 0.544 121.136 120.570 0.036 0.000 2.582 201 I HA 0.344 4.514 4.170 0.000 0.000 0.292 201 I C -0.987 175.146 176.117 0.027 0.000 1.066 201 I CA -0.949 60.392 61.300 0.069 0.000 1.053 201 I CB 2.192 40.286 38.000 0.156 0.000 1.241 201 I HN -0.111 nan 8.210 nan 0.000 0.421 202 I N 5.065 125.645 120.570 0.017 0.000 2.433 202 I HA 0.390 4.560 4.170 0.000 0.000 0.292 202 I C -0.283 175.827 176.117 -0.012 0.000 1.001 202 I CA -0.653 60.640 61.300 -0.012 0.000 1.119 202 I CB 1.780 39.762 38.000 -0.030 0.000 1.289 202 I HN 0.570 nan 8.210 nan 0.000 0.438 203 K N 4.271 124.645 120.400 -0.043 0.000 2.274 203 K HA 0.617 4.938 4.320 0.000 0.000 0.262 203 K C -0.779 175.735 176.600 -0.144 0.000 0.961 203 K CA -0.059 56.179 56.287 -0.082 0.000 0.833 203 K CB 1.993 34.435 32.500 -0.098 0.000 1.102 203 K HN 0.791 nan 8.250 nan 0.000 0.436 204 T N 1.869 116.307 114.554 -0.192 0.000 2.654 204 T HA 0.446 4.796 4.350 0.000 0.000 0.289 204 T C -1.539 172.879 174.700 -0.470 0.000 1.062 204 T CA -0.491 61.427 62.100 -0.302 0.000 1.041 204 T CB 0.370 69.116 68.868 -0.204 0.000 1.417 204 T HN 0.394 nan 8.240 nan 0.000 0.510 205 Y N 0.376 120.417 120.300 -0.432 0.000 2.419 205 Y HA 0.560 5.110 4.550 0.000 0.000 0.328 205 Y C -0.180 175.599 175.900 -0.202 0.000 1.162 205 Y CA -0.649 57.280 58.100 -0.285 0.000 1.174 205 Y CB 0.754 39.047 38.460 -0.278 0.000 1.228 205 Y HN 0.606 nan 8.280 nan 0.000 0.473 206 Y N 1.263 121.513 120.300 -0.084 0.000 2.397 206 Y HA 0.462 5.012 4.550 0.000 0.000 0.335 206 Y C -0.767 175.102 175.900 -0.052 0.000 1.213 206 Y CA -0.525 57.388 58.100 -0.312 0.000 1.391 206 Y CB 0.550 38.754 38.460 -0.426 0.000 1.293 206 Y HN 0.331 nan 8.280 nan 0.000 0.557 207 V N 6.511 125.867 119.914 -0.931 0.000 2.604 207 V HA 0.171 4.291 4.120 0.000 0.000 0.305 207 V C 0.577 176.194 176.094 -0.796 0.000 1.043 207 V CA -0.814 61.185 62.300 -0.502 0.000 0.888 207 V CB 1.808 33.634 31.823 0.004 0.000 0.995 207 V HN 0.862 nan 8.190 nan 0.000 0.429 208 E N 2.858 122.867 120.200 -0.318 0.000 2.114 208 E HA -0.194 4.156 4.350 0.000 0.000 0.199 208 E C 0.517 177.079 176.600 -0.062 0.000 1.008 208 E CA 1.489 57.822 56.400 -0.112 0.000 0.810 208 E CB -0.065 29.636 29.700 0.003 0.000 0.739 208 E HN 0.790 nan 8.360 nan 0.000 0.456 209 K N -2.432 117.943 120.400 -0.043 0.000 2.468 209 K HA 0.583 4.903 4.320 0.000 0.000 0.252 209 K C 0.518 177.143 176.600 0.041 0.000 0.932 209 K CA -0.252 56.047 56.287 0.020 0.000 0.794 209 K CB 2.262 34.783 32.500 0.034 0.000 1.241 209 K HN 0.025 nan 8.250 nan 0.000 0.428 210 G N 1.813 110.655 108.800 0.069 0.000 2.194 210 G HA2 -0.331 3.629 3.960 0.000 0.000 0.236 210 G HA3 -0.331 3.629 3.960 0.000 0.000 0.236 210 G C 0.395 175.346 174.900 0.085 0.000 0.987 210 G CA 0.185 45.326 45.100 0.068 0.000 0.635 210 G HN 0.655 nan 8.290 nan 0.000 0.520 211 F N 1.892 121.813 119.950 -0.049 0.000 2.147 211 F HA -0.087 4.440 4.527 0.000 0.000 0.301 211 F C 2.434 178.243 175.800 0.016 0.000 1.084 211 F CA 2.636 60.615 58.000 -0.035 0.000 1.268 211 F CB -0.024 38.935 39.000 -0.068 0.000 1.009 211 F HN 0.451 nan 8.300 nan 0.000 0.486 212 E N -0.242 119.995 120.200 0.062 0.000 2.130 212 E HA -0.274 4.076 4.350 0.000 0.000 0.196 212 E C 2.232 178.761 176.600 -0.117 0.000 0.998 212 E CA 1.572 57.956 56.400 -0.027 0.000 0.806 212 E CB -0.269 29.454 29.700 0.039 0.000 0.738 212 E HN 0.503 nan 8.360 nan 0.000 0.459 213 R N 0.279 120.724 120.500 -0.092 0.000 2.119 213 R HA 0.025 4.365 4.340 0.000 0.000 0.222 213 R C 2.423 178.643 176.300 -0.132 0.000 1.088 213 R CA 0.595 56.645 56.100 -0.083 0.000 0.984 213 R CB -0.132 30.147 30.300 -0.035 0.000 0.884 213 R HN 0.151 nan 8.270 nan 0.000 0.447 214 I N 0.110 120.559 120.570 -0.202 0.000 2.163 214 I HA -0.295 3.875 4.170 0.000 0.000 0.243 214 I C 2.084 178.021 176.117 -0.301 0.000 1.085 214 I CA 1.295 62.449 61.300 -0.243 0.000 1.347 214 I CB -0.330 37.477 38.000 -0.322 0.000 1.044 214 I HN -0.022 nan 8.210 nan 0.000 0.408 215 V N 1.082 120.732 119.914 -0.440 0.000 2.261 215 V HA -0.314 3.806 4.120 0.000 0.000 0.246 215 V C 2.731 178.713 176.094 -0.187 0.000 1.047 215 V CA 2.132 64.237 62.300 -0.324 0.000 1.015 215 V CB -1.073 30.556 31.823 -0.324 0.000 0.642 215 V HN 0.513 nan 8.190 nan 0.000 0.446 216 A N 0.391 123.119 122.820 -0.152 0.000 1.933 216 A HA -0.088 4.232 4.320 0.000 0.000 0.218 216 A C 2.276 179.807 177.584 -0.088 0.000 1.175 216 A CA 1.896 53.873 52.037 -0.101 0.000 0.628 216 A CB -1.038 17.916 19.000 -0.077 0.000 0.814 216 A HN 0.577 nan 8.150 nan 0.000 0.444 217 G N -2.050 106.695 108.800 -0.092 0.000 2.920 217 G HA2 0.157 4.117 3.960 0.000 0.000 0.208 217 G HA3 0.157 4.117 3.960 0.000 0.000 0.208 217 G C 0.456 175.312 174.900 -0.073 0.000 1.159 217 G CA 0.746 45.803 45.100 -0.072 0.000 0.784 217 G HN 0.534 nan 8.290 nan 0.000 0.535 218 C N 1.802 121.048 119.300 -0.090 0.000 2.281 218 C HA 0.612 5.073 4.460 0.000 0.000 0.325 218 C C -1.454 173.487 174.990 -0.082 0.000 1.282 218 C CA -2.181 56.786 59.018 -0.084 0.000 1.640 218 C CB 1.502 29.181 27.740 -0.100 0.000 2.288 218 C HN 0.179 nan 8.230 nan 0.000 0.507 219 P HA 0.073 nan 4.420 nan 0.000 0.253 219 P C -0.051 177.206 177.300 -0.072 0.000 1.260 219 P CA 0.705 63.767 63.100 -0.064 0.000 0.800 219 P CB -0.291 31.380 31.700 -0.049 0.000 1.162 220 V N -5.961 113.904 119.914 -0.082 0.000 3.130 220 V HA 0.724 4.845 4.120 0.000 0.000 0.310 220 V C -3.172 172.848 176.094 -0.123 0.000 1.158 220 V CA -3.369 58.874 62.300 -0.095 0.000 1.029 220 V CB 1.463 33.247 31.823 -0.065 0.000 1.057 220 V HN -0.376 nan 8.190 nan 0.000 0.436 221 P HA 0.342 nan 4.420 nan 0.000 0.266 221 P C -0.702 176.545 177.300 -0.089 0.000 1.195 221 P CA 0.400 63.360 63.100 -0.234 0.000 0.768 221 P CB 0.241 31.604 31.700 -0.561 0.000 0.838 222 I N 2.572 123.110 120.570 -0.053 0.000 2.433 222 I HA 0.343 4.514 4.170 0.000 0.000 0.292 222 I C -0.318 175.849 176.117 0.084 0.000 1.001 222 I CA -0.951 60.354 61.300 0.009 0.000 1.119 222 I CB 2.066 40.047 38.000 -0.031 0.000 1.289 222 I HN -0.007 nan 8.210 nan 0.000 0.438 223 V N 6.478 126.445 119.914 0.088 0.000 2.769 223 V HA 0.495 4.615 4.120 0.000 0.000 0.312 223 V C -0.197 175.914 176.094 0.029 0.000 1.061 223 V CA -0.663 61.686 62.300 0.083 0.000 0.931 223 V CB 2.435 34.308 31.823 0.083 0.000 1.010 223 V HN 0.577 nan 8.190 nan 0.000 0.433 224 I N 1.750 122.326 120.570 0.011 0.000 2.498 224 I HA 0.936 5.106 4.170 0.000 0.000 0.301 224 I C 0.216 176.270 176.117 -0.105 0.000 0.984 224 I CA -0.413 60.859 61.300 -0.048 0.000 1.204 224 I CB 1.690 39.667 38.000 -0.039 0.000 1.362 224 I HN 0.603 nan 8.210 nan 0.000 0.471 225 A N 3.730 126.421 122.820 -0.216 0.000 2.302 225 A HA 0.609 4.930 4.320 0.000 0.000 0.285 225 A C 1.213 178.785 177.584 -0.021 0.000 1.105 225 A CA -0.041 51.889 52.037 -0.179 0.000 0.816 225 A CB 0.672 19.410 19.000 -0.438 0.000 1.067 225 A HN 1.064 nan 8.150 nan 0.000 0.489 226 G N 0.657 109.482 108.800 0.041 0.000 2.422 226 G HA2 0.401 4.361 3.960 0.000 0.000 0.218 226 G HA3 0.401 4.361 3.960 0.000 0.000 0.218 226 G C 1.154 176.128 174.900 0.123 0.000 1.140 226 G CA 0.963 46.098 45.100 0.058 0.000 0.775 226 G HN 2.289 nan 8.290 nan 0.000 0.545 227 G N 0.175 109.111 108.800 0.226 0.000 2.752 227 G HA2 -0.193 3.768 3.960 0.000 0.000 0.234 227 G HA3 -0.193 3.768 3.960 0.000 0.000 0.234 227 G C 0.174 175.149 174.900 0.124 0.000 1.367 227 G CA 0.075 45.320 45.100 0.242 0.000 0.879 227 G HN 1.091 nan 8.290 nan 0.000 0.563 228 K N -0.212 120.243 120.400 0.090 0.000 2.455 228 K HA 0.413 4.734 4.320 0.000 0.000 0.269 228 K C 0.484 177.087 176.600 0.005 0.000 0.972 228 K CA 0.285 56.598 56.287 0.044 0.000 0.938 228 K CB 0.424 32.947 32.500 0.037 0.000 0.931 228 K HN 0.585 nan 8.250 nan 0.000 0.507 229 K N 2.195 122.581 120.400 -0.023 0.000 2.436 229 K HA 0.067 4.387 4.320 0.000 0.000 0.282 229 K C -0.979 175.603 176.600 -0.029 0.000 1.044 229 K CA 0.423 56.682 56.287 -0.047 0.000 1.028 229 K CB -0.124 32.343 32.500 -0.054 0.000 0.919 229 K HN 0.595 nan 8.250 nan 0.000 0.474 230 L N 6.234 127.435 121.223 -0.037 0.000 2.313 230 L HA 0.555 4.895 4.340 0.000 0.000 0.268 230 L C -2.003 174.843 176.870 -0.040 0.000 1.010 230 L CA -2.854 51.966 54.840 -0.033 0.000 0.814 230 L CB 1.653 43.693 42.059 -0.033 0.000 1.304 230 L HN 0.560 nan 8.230 nan 0.000 0.441 231 P HA 0.025 nan 4.420 nan 0.000 0.265 231 P C -0.106 177.155 177.300 -0.065 0.000 1.193 231 P CA 0.052 63.132 63.100 -0.033 0.000 0.765 231 P CB 0.636 32.313 31.700 -0.040 0.000 0.823 232 E N 2.032 122.197 120.200 -0.058 0.000 2.136 232 E HA -0.254 4.096 4.350 0.000 0.000 0.202 232 E C 1.895 178.423 176.600 -0.120 0.000 1.019 232 E CA 1.531 57.843 56.400 -0.146 0.000 0.819 232 E CB -0.300 29.177 29.700 -0.372 0.000 0.739 232 E HN 0.380 nan 8.360 nan 0.000 0.458 233 R N 0.427 120.814 120.500 -0.187 0.000 2.092 233 R HA -0.115 4.225 4.340 0.000 0.000 0.231 233 R C 1.909 178.077 176.300 -0.220 0.000 1.119 233 R CA 1.388 57.258 56.100 -0.383 0.000 0.970 233 R CB 0.024 29.756 30.300 -0.947 0.000 0.864 233 R HN 0.234 nan 8.270 nan 0.000 0.440 234 E N -0.234 119.865 120.200 -0.169 0.000 2.106 234 E HA -0.156 4.195 4.350 0.000 0.000 0.192 234 E C 1.905 178.452 176.600 -0.088 0.000 0.984 234 E CA 1.037 57.370 56.400 -0.112 0.000 0.806 234 E CB -0.049 29.602 29.700 -0.081 0.000 0.750 234 E HN 0.410 nan 8.360 nan 0.000 0.458 235 A N 1.211 123.979 122.820 -0.087 0.000 1.902 235 A HA -0.169 4.151 4.320 0.000 0.000 0.217 235 A C 2.176 179.714 177.584 -0.075 0.000 1.181 235 A CA 1.089 53.079 52.037 -0.079 0.000 0.623 235 A CB -0.638 18.311 19.000 -0.084 0.000 0.818 235 A HN 0.139 nan 8.150 nan 0.000 0.443 236 L N -0.837 120.345 121.223 -0.067 0.000 2.131 236 L HA -0.158 4.182 4.340 0.000 0.000 0.210 236 L C 2.688 179.557 176.870 -0.001 0.000 1.092 236 L CA 1.129 55.956 54.840 -0.023 0.000 0.759 236 L CB -0.540 41.525 42.059 0.011 0.000 0.903 236 L HN 0.370 nan 8.230 nan 0.000 0.435 237 E N 0.140 120.314 120.200 -0.043 0.000 2.038 237 E HA -0.287 4.063 4.350 0.000 0.000 0.195 237 E C 2.146 178.715 176.600 -0.051 0.000 1.000 237 E CA 1.537 57.920 56.400 -0.027 0.000 0.803 237 E CB -0.230 29.427 29.700 -0.071 0.000 0.750 237 E HN 0.429 nan 8.360 nan 0.000 0.448 238 M N 0.201 119.716 119.600 -0.141 0.000 2.088 238 M HA -0.257 4.223 4.480 0.000 0.000 0.256 238 M C 2.470 178.533 176.300 -0.395 0.000 1.071 238 M CA 1.784 56.884 55.300 -0.332 0.000 1.097 238 M CB -0.258 32.215 32.600 -0.211 0.000 1.315 238 M HN 0.202 nan 8.290 nan 0.000 0.406 239 C N -0.626 118.556 119.300 -0.197 0.000 2.413 239 C HA -0.231 4.229 4.460 0.000 0.000 0.277 239 C C 2.247 177.149 174.990 -0.147 0.000 1.228 239 C CA 1.149 60.069 59.018 -0.163 0.000 1.731 239 C CB -1.669 26.028 27.740 -0.072 0.000 2.042 239 C HN 0.896 nan 8.230 nan 0.000 0.468 240 W N 1.206 122.393 121.300 -0.189 0.000 2.317 240 W HA -0.222 4.438 4.660 0.000 0.000 0.318 240 W C 2.567 178.986 176.519 -0.166 0.000 1.227 240 W CA 1.848 59.109 57.345 -0.139 0.000 1.269 240 W CB -0.392 29.009 29.460 -0.098 0.000 1.155 240 W HN 0.306 nan 8.180 nan 0.000 0.484 241 Q N 0.142 119.959 119.800 0.027 0.000 2.061 241 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 241 Q C 2.372 178.166 176.000 -0.343 0.000 0.984 241 Q CA 2.172 57.892 55.803 -0.138 0.000 0.846 241 Q CB -1.535 27.046 28.738 -0.261 0.000 0.902 241 Q HN 0.455 nan 8.270 nan 0.000 0.421 242 A N 1.091 123.580 122.820 -0.553 0.000 1.877 242 A HA -0.167 4.153 4.320 0.000 0.000 0.216 242 A C 2.090 179.599 177.584 -0.125 0.000 1.186 242 A CA 1.362 53.158 52.037 -0.402 0.000 0.620 242 A CB -0.543 18.159 19.000 -0.497 0.000 0.822 242 A HN 0.274 nan 8.150 nan 0.000 0.443 243 I N 0.428 120.855 120.570 -0.240 0.000 2.179 243 I HA -0.225 3.946 4.170 0.000 0.000 0.242 243 I C 2.164 178.103 176.117 -0.297 0.000 1.088 243 I CA 2.174 63.332 61.300 -0.237 0.000 1.357 243 I CB -1.591 36.229 38.000 -0.300 0.000 1.051 243 I HN 0.429 nan 8.210 nan 0.000 0.409 244 D N 0.618 120.698 120.400 -0.533 0.000 2.182 244 D HA -0.224 4.416 4.640 0.000 0.000 0.201 244 D C 1.964 178.130 176.300 -0.223 0.000 0.986 244 D CA 1.220 54.878 54.000 -0.570 0.000 0.847 244 D CB 0.052 40.182 40.800 -1.117 0.000 0.942 244 D HN 0.382 nan 8.370 nan 0.000 0.467 245 Q N -1.525 118.235 119.800 -0.068 0.000 2.320 245 Q HA 0.279 4.619 4.340 0.000 0.000 0.201 245 Q C 0.948 177.010 176.000 0.104 0.000 0.910 245 Q CA 0.412 56.279 55.803 0.107 0.000 0.946 245 Q CB 0.920 29.867 28.738 0.347 0.000 1.062 245 Q HN 0.395 nan 8.270 nan 0.000 0.503 246 G N 0.009 108.831 108.800 0.036 0.000 2.192 246 G HA2 -0.220 3.741 3.960 0.000 0.000 0.193 246 G HA3 -0.220 3.741 3.960 0.000 0.000 0.193 246 G C 0.261 175.171 174.900 0.018 0.000 0.999 246 G CA -0.284 44.813 45.100 -0.005 0.000 0.659 246 G HN 0.476 nan 8.290 nan 0.000 0.503 247 A N 0.464 123.364 122.820 0.133 0.000 2.520 247 A HA 0.607 4.928 4.320 0.000 0.000 0.235 247 A C 1.445 179.047 177.584 0.029 0.000 1.065 247 A CA 1.350 53.470 52.037 0.138 0.000 0.764 247 A CB 0.370 19.503 19.000 0.222 0.000 1.002 247 A HN 0.971 nan 8.150 nan 0.000 0.502 248 S N 0.347 116.069 115.700 0.036 0.000 2.575 248 S HA 0.449 4.919 4.470 0.000 0.000 0.215 248 S C 0.724 175.411 174.600 0.145 0.000 0.966 248 S CA 0.546 58.770 58.200 0.039 0.000 0.911 248 S CB -0.173 62.982 63.200 -0.075 0.000 0.780 248 S HN 1.629 nan 8.310 nan 0.000 0.514 249 G N 0.573 109.423 108.800 0.085 0.000 2.316 249 G HA2 0.403 4.363 3.960 0.000 0.000 0.296 249 G HA3 0.403 4.363 3.960 0.000 0.000 0.296 249 G C -1.557 173.343 174.900 -0.001 0.000 1.399 249 G CA -0.195 44.924 45.100 0.031 0.000 0.833 249 G HN 0.559 nan 8.290 nan 0.000 0.565 250 V N -2.158 117.734 119.914 -0.037 0.000 2.914 250 V HA 0.909 5.029 4.120 0.000 0.000 0.314 250 V C -1.451 174.631 176.094 -0.020 0.000 1.084 250 V CA -0.760 61.518 62.300 -0.036 0.000 0.963 250 V CB 2.320 34.109 31.823 -0.056 0.000 1.025 250 V HN 0.868 nan 8.190 nan 0.000 0.432 251 D N 3.789 124.181 120.400 -0.012 0.000 2.400 251 D HA 0.417 5.057 4.640 0.000 0.000 0.272 251 D C -0.546 175.781 176.300 0.046 0.000 1.220 251 D CA -0.243 53.766 54.000 0.016 0.000 0.897 251 D CB 1.016 41.813 40.800 -0.005 0.000 1.134 251 D HN 0.709 nan 8.370 nan 0.000 0.507 252 M N 1.358 120.995 119.600 0.062 0.000 2.274 252 M HA 0.506 4.986 4.480 0.000 0.000 0.344 252 M C 1.142 177.529 176.300 0.146 0.000 1.161 252 M CA -0.051 55.288 55.300 0.065 0.000 1.126 252 M CB 1.949 34.559 32.600 0.016 0.000 1.522 252 M HN 0.417 nan 8.290 nan 0.000 0.461 253 G N 1.031 109.896 108.800 0.108 0.000 2.446 253 G HA2 0.158 4.118 3.960 0.000 0.000 0.202 253 G HA3 0.158 4.118 3.960 0.000 0.000 0.202 253 G C 1.094 175.519 174.900 -0.791 0.000 1.842 253 G CA -0.196 44.978 45.100 0.123 0.000 0.703 253 G HN 0.658 nan 8.290 nan 0.000 0.731 254 R N 0.766 120.770 120.500 -0.827 0.000 2.094 254 R HA -0.071 4.270 4.340 0.000 0.000 0.239 254 R C 2.157 178.083 176.300 -0.624 0.000 1.137 254 R CA 1.479 56.959 56.100 -1.035 0.000 0.943 254 R CB -0.431 29.633 30.300 -0.393 0.000 0.850 254 R HN 0.238 nan 8.270 nan 0.000 0.433 255 N N 0.500 119.009 118.700 -0.319 0.000 2.503 255 N HA -0.150 4.590 4.740 0.000 0.000 0.189 255 N C 1.575 176.983 175.510 -0.170 0.000 1.048 255 N CA 1.179 54.114 53.050 -0.192 0.000 0.905 255 N CB 0.048 38.468 38.487 -0.111 0.000 0.951 255 N HN 0.343 nan 8.380 nan 0.000 0.446 256 I N -0.665 119.776 120.570 -0.213 0.000 2.900 256 I HA -0.076 4.094 4.170 0.000 0.000 0.251 256 I C 1.595 177.682 176.117 -0.051 0.000 1.102 256 I CA 0.174 61.426 61.300 -0.079 0.000 1.457 256 I CB -0.195 37.821 38.000 0.026 0.000 1.285 256 I HN -0.073 nan 8.210 nan 0.000 0.459 257 F N 0.645 120.600 119.950 0.008 0.000 2.661 257 F HA 0.098 4.625 4.527 0.000 0.000 0.298 257 F C 1.921 177.700 175.800 -0.035 0.000 1.137 257 F CA 0.534 58.519 58.000 -0.024 0.000 1.454 257 F CB -0.990 37.987 39.000 -0.038 0.000 1.103 257 F HN 0.027 nan 8.300 nan 0.000 0.577 258 Q N 0.480 120.212 119.800 -0.114 0.000 2.319 258 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 258 Q C 0.857 176.839 176.000 -0.031 0.000 0.896 258 Q CA -0.071 55.714 55.803 -0.031 0.000 0.942 258 Q CB 0.332 29.007 28.738 -0.104 0.000 1.083 258 Q HN 0.411 nan 8.270 nan 0.000 0.510 259 S N 0.236 115.918 115.700 -0.030 0.000 2.593 259 S HA -0.009 4.461 4.470 0.000 0.000 0.269 259 S C 0.615 175.210 174.600 -0.009 0.000 1.334 259 S CA -0.474 57.731 58.200 0.009 0.000 1.015 259 S CB 0.762 63.990 63.200 0.047 0.000 0.912 259 S HN 0.116 nan 8.310 nan 0.000 0.541 260 D N 0.631 121.012 120.400 -0.032 0.000 2.277 260 D HA 0.021 4.662 4.640 0.000 0.000 0.208 260 D C 0.074 176.021 176.300 -0.589 0.000 0.962 260 D CA 1.042 54.876 54.000 -0.277 0.000 0.865 260 D CB -0.055 40.555 40.800 -0.316 0.000 0.939 260 D HN 0.615 nan 8.370 nan 0.000 0.510 261 H N -0.377 118.754 119.070 0.103 0.000 2.380 261 H HA 0.155 4.711 4.556 0.000 0.000 0.231 261 H C -1.696 173.701 175.328 0.116 0.000 1.415 261 H CA -1.229 54.861 56.048 0.071 0.000 1.433 261 H CB 1.601 31.352 29.762 -0.019 0.000 1.544 261 H HN 0.029 nan 8.280 nan 0.000 0.503 262 P HA -0.157 nan 4.420 nan 0.000 0.215 262 P C 1.698 179.038 177.300 0.067 0.000 1.153 262 P CA 0.687 63.840 63.100 0.087 0.000 0.853 262 P CB 0.521 32.252 31.700 0.053 0.000 0.788 263 V N 0.748 120.669 119.914 0.012 0.000 2.343 263 V HA -0.235 3.885 4.120 0.000 0.000 0.247 263 V C 2.851 178.893 176.094 -0.087 0.000 1.051 263 V CA 2.240 64.466 62.300 -0.125 0.000 1.036 263 V CB -1.709 29.989 31.823 -0.208 0.000 0.654 263 V HN 0.113 nan 8.190 nan 0.000 0.451 264 A N -0.481 122.353 122.820 0.023 0.000 1.877 264 A HA -0.279 4.041 4.320 0.000 0.000 0.216 264 A C 2.169 179.892 177.584 0.231 0.000 1.186 264 A CA 2.387 54.466 52.037 0.070 0.000 0.620 264 A CB -0.594 18.380 19.000 -0.044 0.000 0.822 264 A HN 0.462 nan 8.150 nan 0.000 0.443 265 M N -0.311 119.477 119.600 0.314 0.000 2.149 265 M HA -0.131 4.349 4.480 0.000 0.000 0.261 265 M C 2.039 178.392 176.300 0.089 0.000 1.064 265 M CA 1.845 57.249 55.300 0.173 0.000 1.102 265 M CB -0.665 31.979 32.600 0.072 0.000 1.369 265 M HN 0.449 nan 8.290 nan 0.000 0.408 266 M N -0.870 118.773 119.600 0.072 0.000 2.132 266 M HA -0.211 4.270 4.480 0.000 0.000 0.263 266 M C 2.008 178.355 176.300 0.078 0.000 1.065 266 M CA 1.601 56.943 55.300 0.070 0.000 1.122 266 M CB -0.452 32.194 32.600 0.078 0.000 1.365 266 M HN 0.190 nan 8.290 nan 0.000 0.411 267 K N 0.551 120.984 120.400 0.055 0.000 2.057 267 K HA -0.090 4.230 4.320 0.000 0.000 0.207 267 K C 2.162 178.826 176.600 0.107 0.000 1.049 267 K CA 1.452 57.786 56.287 0.077 0.000 0.931 267 K CB -0.326 32.195 32.500 0.036 0.000 0.714 267 K HN 0.280 nan 8.250 nan 0.000 0.440 268 A N 1.195 124.082 122.820 0.111 0.000 1.865 268 A HA -0.162 4.158 4.320 0.000 0.000 0.217 268 A C 2.417 180.057 177.584 0.094 0.000 1.191 268 A CA 1.733 53.839 52.037 0.115 0.000 0.623 268 A CB -0.899 18.177 19.000 0.127 0.000 0.826 268 A HN 0.077 nan 8.150 nan 0.000 0.444 269 V N 0.166 120.121 119.914 0.068 0.000 2.332 269 V HA -0.344 3.776 4.120 0.000 0.000 0.248 269 V C 2.689 178.809 176.094 0.043 0.000 1.055 269 V CA 2.294 64.618 62.300 0.041 0.000 1.038 269 V CB -0.957 30.881 31.823 0.026 0.000 0.651 269 V HN 0.619 nan 8.190 nan 0.000 0.450 270 Q N -0.407 119.445 119.800 0.086 0.000 2.096 270 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 270 Q C 2.483 178.548 176.000 0.109 0.000 0.982 270 Q CA 1.865 57.741 55.803 0.121 0.000 0.850 270 Q CB -0.417 28.434 28.738 0.188 0.000 0.901 270 Q HN 0.691 nan 8.270 nan 0.000 0.422 271 A N 0.485 123.412 122.820 0.178 0.000 1.883 271 A HA -0.162 4.158 4.320 0.000 0.000 0.217 271 A C 2.371 180.046 177.584 0.152 0.000 1.186 271 A CA 1.586 53.771 52.037 0.246 0.000 0.624 271 A CB -0.829 18.300 19.000 0.216 0.000 0.822 271 A HN 0.215 nan 8.150 nan 0.000 0.444 272 V N -0.516 119.464 119.914 0.109 0.000 2.255 272 V HA -0.246 3.875 4.120 0.000 0.000 0.247 272 V C 2.565 178.646 176.094 -0.021 0.000 1.051 272 V CA 2.147 64.504 62.300 0.096 0.000 1.018 272 V CB -0.827 31.055 31.823 0.099 0.000 0.641 272 V HN 0.375 nan 8.190 nan 0.000 0.445 273 V N -0.824 119.028 119.914 -0.103 0.000 2.323 273 V HA -0.181 3.940 4.120 0.000 0.000 0.244 273 V C 2.278 178.168 176.094 -0.341 0.000 1.041 273 V CA 1.914 64.060 62.300 -0.257 0.000 1.025 273 V CB -0.697 30.917 31.823 -0.348 0.000 0.656 273 V HN 0.614 nan 8.190 nan 0.000 0.451 274 H N -1.548 117.391 119.070 -0.219 0.000 2.516 274 H HA 0.168 4.724 4.556 0.000 0.000 0.284 274 H C 1.392 176.517 175.328 -0.338 0.000 0.999 274 H CA 0.958 56.793 56.048 -0.356 0.000 1.303 274 H CB 0.318 29.724 29.762 -0.593 0.000 1.452 274 H HN 0.491 nan 8.280 nan 0.000 0.530 275 H N 0.374 119.529 119.070 0.141 0.000 2.592 275 H HA 0.148 4.704 4.556 0.000 0.000 0.279 275 H C 0.326 175.704 175.328 0.084 0.000 1.089 275 H CA -0.328 55.782 56.048 0.103 0.000 1.150 275 H CB 0.388 30.209 29.762 0.098 0.000 1.575 275 H HN 0.183 nan 8.280 nan 0.000 0.547 276 N N 1.317 120.100 118.700 0.139 0.000 2.708 276 N HA -0.170 4.570 4.740 0.000 0.000 0.251 276 N C -0.061 175.570 175.510 0.201 0.000 1.123 276 N CA 0.706 53.834 53.050 0.130 0.000 0.739 276 N CB -0.550 38.003 38.487 0.109 0.000 1.113 276 N HN 0.444 nan 8.380 nan 0.000 0.561 277 E N 0.748 121.076 120.200 0.213 0.000 2.436 277 E HA 0.032 4.382 4.350 0.000 0.000 0.262 277 E C 0.951 177.727 176.600 0.294 0.000 1.063 277 E CA 0.362 56.888 56.400 0.210 0.000 0.944 277 E CB 0.457 30.265 29.700 0.180 0.000 0.950 277 E HN 0.397 nan 8.360 nan 0.000 0.444 278 T N -1.355 113.303 114.554 0.174 0.000 2.868 278 T HA 0.391 4.741 4.350 0.000 0.000 0.292 278 T C 1.317 175.987 174.700 -0.050 0.000 1.028 278 T CA -0.217 61.883 62.100 0.001 0.000 1.059 278 T CB 1.309 70.111 68.868 -0.110 0.000 0.991 278 T HN 0.383 nan 8.240 nan 0.000 0.531 279 A N 1.428 124.067 122.820 -0.302 0.000 1.917 279 A HA -0.141 4.179 4.320 0.000 0.000 0.219 279 A C 2.043 179.599 177.584 -0.046 0.000 1.182 279 A CA 1.945 53.896 52.037 -0.144 0.000 0.633 279 A CB -1.012 17.827 19.000 -0.268 0.000 0.819 279 A HN 0.920 nan 8.150 nan 0.000 0.448 280 D N -0.727 119.622 120.400 -0.085 0.000 2.084 280 D HA -0.104 4.536 4.640 0.000 0.000 0.196 280 D C 2.229 178.571 176.300 0.070 0.000 0.985 280 D CA 0.904 54.905 54.000 0.001 0.000 0.826 280 D CB -0.376 40.398 40.800 -0.043 0.000 0.978 280 D HN 0.240 nan 8.370 nan 0.000 0.456 281 R N 0.928 121.451 120.500 0.038 0.000 2.096 281 R HA -0.099 4.241 4.340 0.000 0.000 0.240 281 R C 2.236 178.587 176.300 0.084 0.000 1.139 281 R CA 1.192 57.325 56.100 0.056 0.000 0.952 281 R CB -0.910 29.421 30.300 0.050 0.000 0.854 281 R HN 0.157 nan 8.270 nan 0.000 0.436 282 A N 0.456 123.338 122.820 0.103 0.000 1.892 282 A HA -0.246 4.074 4.320 0.000 0.000 0.218 282 A C 2.124 179.806 177.584 0.163 0.000 1.188 282 A CA 1.575 53.688 52.037 0.127 0.000 0.631 282 A CB -0.922 18.156 19.000 0.131 0.000 0.822 282 A HN 0.426 nan 8.150 nan 0.000 0.447 283 Y N 0.806 121.134 120.300 0.047 0.000 2.224 283 Y HA -0.187 4.363 4.550 0.000 0.000 0.289 283 Y C 2.244 178.220 175.900 0.126 0.000 1.146 283 Y CA 2.146 60.296 58.100 0.083 0.000 1.182 283 Y CB -0.292 38.185 38.460 0.028 0.000 0.983 283 Y HN 0.517 nan 8.280 nan 0.000 0.524 284 E N -0.379 119.858 120.200 0.061 0.000 2.106 284 E HA -0.198 4.152 4.350 0.000 0.000 0.192 284 E C 2.227 178.789 176.600 -0.063 0.000 0.984 284 E CA 0.908 57.286 56.400 -0.035 0.000 0.806 284 E CB -0.308 29.400 29.700 0.014 0.000 0.750 284 E HN 0.352 nan 8.360 nan 0.000 0.458 285 L N 0.609 121.831 121.223 -0.002 0.000 2.042 285 L HA -0.230 4.110 4.340 0.000 0.000 0.210 285 L C 2.324 179.179 176.870 -0.025 0.000 1.076 285 L CA 1.874 56.713 54.840 -0.000 0.000 0.749 285 L CB -0.595 41.494 42.059 0.050 0.000 0.893 285 L HN 0.259 nan 8.230 nan 0.000 0.432 286 Y N 0.559 120.774 120.300 -0.142 0.000 2.128 286 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 286 Y C 2.502 178.239 175.900 -0.271 0.000 1.154 286 Y CA 1.808 59.794 58.100 -0.190 0.000 1.149 286 Y CB -0.479 37.858 38.460 -0.205 0.000 0.976 286 Y HN 0.122 nan 8.280 nan 0.000 0.505 287 L N 0.099 121.037 121.223 -0.476 0.000 2.191 287 L HA -0.190 4.150 4.340 0.000 0.000 0.212 287 L C 2.349 178.979 176.870 -0.400 0.000 1.103 287 L CA 1.464 55.979 54.840 -0.542 0.000 0.769 287 L CB -0.748 41.075 42.059 -0.394 0.000 0.908 287 L HN 0.356 nan 8.230 nan 0.000 0.438 288 S N -1.568 113.967 115.700 -0.275 0.000 2.660 288 S HA 0.040 4.510 4.470 0.000 0.000 0.228 288 S C 0.363 174.833 174.600 -0.217 0.000 0.966 288 S CA 0.217 58.296 58.200 -0.202 0.000 0.940 288 S CB -0.193 62.932 63.200 -0.124 0.000 0.773 288 S HN 0.408 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.010 120.200 -0.317 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.219 56.400 -0.302 0.000 0.976 289 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440