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 3ldo_1_B DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL S 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.186 176.300 -0.190 0.000 2.045 26 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 26 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 27 V N -1.343 118.383 119.914 -0.313 0.000 3.129 27 V HA 0.484 4.604 4.120 -0.001 0.000 0.259 27 V C 1.594 177.531 176.094 -0.261 0.000 1.116 27 V CA 1.381 63.306 62.300 -0.625 0.000 1.127 27 V CB -0.810 30.684 31.823 -0.549 0.000 0.742 27 V HN 0.614 nan 8.190 nan 0.000 0.474 28 G N 0.679 109.405 108.800 -0.123 0.000 2.552 28 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.265 28 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.265 28 G C -0.027 174.860 174.900 -0.021 0.000 1.234 28 G CA 0.101 45.177 45.100 -0.040 0.000 0.944 28 G HN 0.761 nan 8.290 nan 0.000 0.568 29 T N 1.199 115.762 114.554 0.015 0.000 2.727 29 T HA 0.461 4.810 4.350 -0.001 0.000 0.295 29 T C 0.635 175.359 174.700 0.041 0.000 0.915 29 T CA 0.464 62.584 62.100 0.034 0.000 1.066 29 T CB 0.958 69.859 68.868 0.055 0.000 0.891 29 T HN 1.630 nan 8.240 nan 0.000 0.516 30 V N 5.884 125.817 119.914 0.032 0.000 2.649 30 V HA 0.656 4.776 4.120 -0.001 0.000 0.292 30 V C 0.200 176.317 176.094 0.039 0.000 1.055 30 V CA -0.554 61.776 62.300 0.050 0.000 1.023 30 V CB 0.842 32.698 31.823 0.055 0.000 0.992 30 V HN 0.672 nan 8.190 nan 0.000 0.480 31 V N 3.816 123.751 119.914 0.036 0.000 2.713 31 V HA 0.973 5.093 4.120 -0.001 0.000 0.307 31 V C 0.505 176.599 176.094 -0.001 0.000 1.052 31 V CA 0.037 62.344 62.300 0.012 0.000 0.967 31 V CB 1.166 32.994 31.823 0.007 0.000 1.019 31 V HN 1.275 nan 8.190 nan 0.000 0.459 32 G N 2.975 111.763 108.800 -0.020 0.000 2.417 32 G HA2 0.716 4.675 3.960 -0.001 0.000 0.320 32 G HA3 0.716 4.675 3.960 -0.001 0.000 0.320 32 G C -1.002 173.881 174.900 -0.028 0.000 1.204 32 G CA -0.685 44.400 45.100 -0.025 0.000 0.923 32 G HN 0.788 nan 8.290 nan 0.000 0.466 33 I N 1.772 122.328 120.570 -0.024 0.000 2.466 33 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 33 I C -1.223 174.879 176.117 -0.026 0.000 1.026 33 I CA -0.853 60.434 61.300 -0.022 0.000 1.078 33 I CB 2.534 40.524 38.000 -0.017 0.000 1.249 33 I HN 0.408 nan 8.210 nan 0.000 0.429 34 D N 6.917 127.306 120.400 -0.019 0.000 2.359 34 D HA 0.267 4.906 4.640 -0.001 0.000 0.230 34 D C -1.025 175.266 176.300 -0.014 0.000 1.118 34 D CA -0.315 53.670 54.000 -0.024 0.000 0.844 34 D CB 1.320 42.115 40.800 -0.009 0.000 1.059 34 D HN 0.239 nan 8.370 nan 0.000 0.493 35 L N 5.037 126.242 121.223 -0.031 0.000 2.314 35 L HA 0.611 4.951 4.340 -0.001 0.000 0.275 35 L C 0.305 177.163 176.870 -0.020 0.000 1.068 35 L CA -0.279 54.551 54.840 -0.017 0.000 0.894 35 L CB 0.711 42.759 42.059 -0.019 0.000 1.275 35 L HN 0.450 nan 8.230 nan 0.000 0.432 36 G N 2.013 110.822 108.800 0.015 0.000 2.504 36 G HA2 0.359 4.318 3.960 -0.001 0.000 0.288 36 G HA3 0.359 4.318 3.960 -0.001 0.000 0.288 36 G C 0.561 175.490 174.900 0.047 0.000 1.182 36 G CA 0.064 45.184 45.100 0.033 0.000 0.894 36 G HN 0.589 nan 8.290 nan 0.000 0.521 37 T N -0.015 114.575 114.554 0.058 0.000 2.746 37 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 37 T C 2.544 177.298 174.700 0.089 0.000 1.039 37 T CA 2.267 64.413 62.100 0.077 0.000 1.142 37 T CB -0.216 68.701 68.868 0.082 0.000 0.866 37 T HN 0.722 nan 8.240 nan 0.000 0.444 38 T N -2.269 112.348 114.554 0.104 0.000 3.026 38 T HA 0.260 4.610 4.350 -0.001 0.000 0.245 38 T C -0.046 174.560 174.700 -0.157 0.000 1.004 38 T CA -0.261 61.873 62.100 0.057 0.000 1.069 38 T CB 0.064 69.026 68.868 0.156 0.000 1.005 38 T HN 0.291 nan 8.240 nan 0.000 0.472 39 Y N 1.046 121.393 120.300 0.077 0.000 2.470 39 Y HA 0.677 5.227 4.550 -0.001 0.000 0.341 39 Y C -0.328 175.589 175.900 0.030 0.000 1.021 39 Y CA -1.037 57.094 58.100 0.051 0.000 1.025 39 Y CB 2.558 41.037 38.460 0.031 0.000 1.266 39 Y HN 0.033 nan 8.280 nan 0.000 0.448 40 S N 1.411 117.207 115.700 0.160 0.000 2.638 40 S HA 0.718 5.188 4.470 -0.001 0.000 0.298 40 S C -1.169 173.476 174.600 0.075 0.000 1.111 40 S CA -0.648 57.603 58.200 0.085 0.000 1.027 40 S CB 1.847 65.073 63.200 0.042 0.000 1.064 40 S HN 0.742 nan 8.310 nan 0.000 0.525 41 C N 1.977 121.300 119.300 0.037 0.000 2.783 41 C HA 0.839 5.298 4.460 -0.001 0.000 0.312 41 C C -0.930 174.056 174.990 -0.008 0.000 1.182 41 C CA -0.315 58.713 59.018 0.017 0.000 1.432 41 C CB 0.786 28.538 27.740 0.020 0.000 1.933 41 C HN 0.736 nan 8.230 nan 0.000 0.473 42 V N 4.947 124.843 119.914 -0.029 0.000 2.638 42 V HA 0.947 5.066 4.120 -0.001 0.000 0.306 42 V C 0.089 176.130 176.094 -0.089 0.000 1.052 42 V CA 0.729 62.999 62.300 -0.049 0.000 0.885 42 V CB 1.745 33.543 31.823 -0.042 0.000 0.999 42 V HN 1.309 nan 8.190 nan 0.000 0.424 43 G N 4.235 112.979 108.800 -0.093 0.000 2.533 43 G HA2 0.769 4.728 3.960 -0.001 0.000 0.304 43 G HA3 0.769 4.728 3.960 -0.001 0.000 0.304 43 G C -1.007 173.822 174.900 -0.119 0.000 1.263 43 G CA -0.139 44.878 45.100 -0.139 0.000 0.964 43 G HN 1.534 nan 8.290 nan 0.000 0.479 44 V N -1.604 118.223 119.914 -0.145 0.000 3.102 44 V HA 0.837 4.957 4.120 -0.001 0.000 0.312 44 V C -1.331 174.753 176.094 -0.017 0.000 1.135 44 V CA -1.409 60.860 62.300 -0.053 0.000 1.022 44 V CB 2.016 33.829 31.823 -0.015 0.000 1.056 44 V HN 0.673 nan 8.190 nan 0.000 0.436 45 F N 2.215 122.108 119.950 -0.095 0.000 2.361 45 F HA 0.713 5.239 4.527 -0.002 0.000 0.364 45 F C 0.032 175.812 175.800 -0.033 0.000 1.117 45 F CA -0.195 57.751 58.000 -0.089 0.000 1.071 45 F CB 0.713 39.661 39.000 -0.087 0.000 1.188 45 F HN 0.709 nan 8.300 nan 0.000 0.464 46 K N 5.218 125.459 120.400 -0.265 0.000 2.443 46 K HA 0.259 4.578 4.320 -0.001 0.000 0.252 46 K C -0.536 175.911 176.600 -0.254 0.000 0.933 46 K CA -0.676 55.534 56.287 -0.128 0.000 0.792 46 K CB 1.110 33.617 32.500 0.012 0.000 1.185 46 K HN 0.716 nan 8.250 nan 0.000 0.425 47 N N 2.465 121.082 118.700 -0.138 0.000 2.678 47 N HA -0.237 4.503 4.740 -0.001 0.000 0.268 47 N C 0.436 175.818 175.510 -0.214 0.000 1.010 47 N CA 1.479 54.455 53.050 -0.123 0.000 0.784 47 N CB -1.058 37.382 38.487 -0.079 0.000 0.905 47 N HN 1.095 nan 8.380 nan 0.000 0.552 48 G N -1.007 107.619 108.800 -0.291 0.000 2.159 48 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.256 48 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.256 48 G C 0.079 174.635 174.900 -0.573 0.000 0.977 48 G CA 0.728 45.685 45.100 -0.239 0.000 0.652 48 G HN 0.798 nan 8.290 nan 0.000 0.531 49 R N -1.300 118.457 120.500 -1.239 0.000 2.690 49 R HA 0.497 4.837 4.340 -0.001 0.000 0.269 49 R C -0.767 174.989 176.300 -0.907 0.000 1.037 49 R CA -0.622 54.987 56.100 -0.818 0.000 0.877 49 R CB 1.261 31.364 30.300 -0.328 0.000 1.255 49 R HN 0.182 nan 8.270 nan 0.000 0.467 50 V N 2.828 122.449 119.914 -0.488 0.000 2.583 50 V HA 0.228 4.347 4.120 -0.001 0.000 0.287 50 V C -0.199 175.693 176.094 -0.337 0.000 1.051 50 V CA 0.012 62.044 62.300 -0.445 0.000 1.010 50 V CB 1.389 32.668 31.823 -0.906 0.000 0.988 50 V HN 0.561 nan 8.190 nan 0.000 0.478 51 E N 4.217 124.251 120.200 -0.276 0.000 2.158 51 E HA 0.431 4.780 4.350 -0.001 0.000 0.271 51 E C -0.784 175.660 176.600 -0.260 0.000 0.911 51 E CA -0.706 55.556 56.400 -0.230 0.000 0.767 51 E CB 2.117 31.687 29.700 -0.217 0.000 1.120 51 E HN 0.344 nan 8.360 nan 0.000 0.405 52 I N 4.096 124.557 120.570 -0.181 0.000 2.371 52 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 52 I C 0.667 176.653 176.117 -0.218 0.000 1.028 52 I CA -0.480 60.725 61.300 -0.158 0.000 1.345 52 I CB 0.172 38.138 38.000 -0.056 0.000 1.407 52 I HN 0.377 nan 8.210 nan 0.000 0.501 53 I N 5.437 125.850 120.570 -0.262 0.000 2.342 53 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 53 I C 0.753 176.797 176.117 -0.122 0.000 1.010 53 I CA -0.373 60.749 61.300 -0.296 0.000 1.308 53 I CB 1.331 39.103 38.000 -0.380 0.000 1.400 53 I HN 0.634 nan 8.210 nan 0.000 0.488 54 A N 5.624 128.405 122.820 -0.064 0.000 2.371 54 A HA 0.384 4.703 4.320 -0.001 0.000 0.257 54 A C 0.114 177.699 177.584 0.002 0.000 1.089 54 A CA -0.605 51.421 52.037 -0.017 0.000 0.794 54 A CB 0.213 19.214 19.000 0.001 0.000 1.029 54 A HN 0.840 nan 8.150 nan 0.000 0.488 55 N N 0.820 119.522 118.700 0.005 0.000 2.328 55 N HA 0.039 4.778 4.740 -0.001 0.000 0.277 55 N C 0.513 176.032 175.510 0.014 0.000 1.286 55 N CA 0.081 53.138 53.050 0.011 0.000 0.949 55 N CB 0.109 38.602 38.487 0.009 0.000 1.136 55 N HN 0.614 nan 8.380 nan 0.000 0.550 56 D N -1.819 118.588 120.400 0.011 0.000 2.309 56 D HA -0.177 4.463 4.640 -0.001 0.000 0.212 56 D C 0.609 176.913 176.300 0.005 0.000 0.968 56 D CA 1.144 55.150 54.000 0.009 0.000 0.882 56 D CB -0.175 40.627 40.800 0.004 0.000 0.918 56 D HN 0.469 nan 8.370 nan 0.000 0.503 57 Q N -0.334 119.468 119.800 0.003 0.000 2.319 57 Q HA 0.222 4.561 4.340 -0.001 0.000 0.202 57 Q C 1.295 177.297 176.000 0.002 0.000 0.896 57 Q CA 0.687 56.490 55.803 0.001 0.000 0.942 57 Q CB 0.731 29.467 28.738 -0.003 0.000 1.083 57 Q HN 0.565 nan 8.270 nan 0.000 0.510 58 G N 1.671 110.475 108.800 0.006 0.000 2.132 58 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.234 58 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.234 58 G C -0.148 174.753 174.900 0.002 0.000 0.989 58 G CA -0.242 44.862 45.100 0.006 0.000 0.676 58 G HN 0.230 nan 8.290 nan 0.000 0.522 59 N N -0.231 118.472 118.700 0.004 0.000 2.400 59 N HA 0.439 5.178 4.740 -0.001 0.000 0.288 59 N C 1.132 176.643 175.510 0.001 0.000 1.024 59 N CA -0.634 52.417 53.050 0.002 0.000 0.894 59 N CB 1.285 39.782 38.487 0.016 0.000 1.173 59 N HN 0.229 nan 8.380 nan 0.000 0.487 60 R N 0.630 121.123 120.500 -0.011 0.000 2.307 60 R HA 0.121 4.460 4.340 -0.001 0.000 0.199 60 R C 0.681 176.978 176.300 -0.005 0.000 1.000 60 R CA 0.736 56.825 56.100 -0.017 0.000 1.023 60 R CB 0.004 30.289 30.300 -0.024 0.000 0.908 60 R HN 0.565 nan 8.270 nan 0.000 0.473 61 I N -2.958 117.619 120.570 0.012 0.000 2.785 61 I HA 0.481 4.651 4.170 -0.001 0.000 0.302 61 I C -0.991 175.214 176.117 0.146 0.000 1.069 61 I CA -0.535 60.806 61.300 0.067 0.000 1.045 61 I CB 2.329 40.350 38.000 0.035 0.000 1.236 61 I HN -0.270 nan 8.210 nan 0.000 0.429 62 T N 4.798 119.469 114.554 0.195 0.000 2.879 62 T HA 0.501 4.850 4.350 -0.001 0.000 0.290 62 T C -2.759 172.005 174.700 0.107 0.000 0.993 62 T CA -1.014 61.168 62.100 0.137 0.000 0.975 62 T CB 1.873 70.774 68.868 0.055 0.000 0.981 62 T HN 0.474 nan 8.240 nan 0.000 0.439 63 P HA 0.132 nan 4.420 nan 0.000 0.264 63 P C -0.214 177.069 177.300 -0.028 0.000 1.193 63 P CA -0.133 62.779 63.100 -0.312 0.000 0.763 63 P CB 0.278 31.716 31.700 -0.435 0.000 0.810 64 S N 2.585 118.304 115.700 0.031 0.000 4.069 64 S HA 0.178 4.647 4.470 -0.001 0.000 0.192 64 S C -0.437 174.228 174.600 0.109 0.000 1.441 64 S CA 0.195 58.433 58.200 0.064 0.000 0.994 64 S CB -1.277 61.941 63.200 0.031 0.000 1.456 64 S HN 0.325 nan 8.310 nan 0.000 0.458 65 Y N -0.058 120.192 120.300 -0.083 0.000 2.477 65 Y HA 0.585 5.134 4.550 -0.001 0.000 0.347 65 Y C -0.140 175.702 175.900 -0.097 0.000 0.981 65 Y CA -0.999 57.069 58.100 -0.053 0.000 1.033 65 Y CB 1.623 40.039 38.460 -0.073 0.000 1.245 65 Y HN 0.031 nan 8.280 nan 0.000 0.455 66 V N 2.339 122.244 119.914 -0.016 0.000 2.789 66 V HA 0.946 5.065 4.120 -0.001 0.000 0.311 66 V C -0.782 175.252 176.094 -0.098 0.000 1.073 66 V CA -0.898 61.324 62.300 -0.130 0.000 0.921 66 V CB 1.695 33.373 31.823 -0.241 0.000 1.009 66 V HN 0.852 nan 8.190 nan 0.000 0.426 67 A N 3.243 125.957 122.820 -0.176 0.000 2.515 67 A HA 0.944 5.264 4.320 -0.001 0.000 0.298 67 A C -1.635 175.796 177.584 -0.254 0.000 1.059 67 A CA -0.408 51.581 52.037 -0.080 0.000 0.698 67 A CB 1.496 20.510 19.000 0.024 0.000 1.289 67 A HN 0.591 nan 8.150 nan 0.000 0.404 68 F N 0.918 120.876 119.950 0.013 0.000 2.495 68 F HA 0.577 5.103 4.527 -0.001 0.000 0.327 68 F C 1.120 176.941 175.800 0.034 0.000 1.103 68 F CA -0.050 57.963 58.000 0.023 0.000 0.949 68 F CB 2.594 41.617 39.000 0.039 0.000 1.142 68 F HN 0.667 nan 8.300 nan 0.000 0.457 69 T N -0.044 114.623 114.554 0.189 0.000 2.918 69 T HA 0.354 4.703 4.350 -0.001 0.000 0.283 69 T C -2.075 172.701 174.700 0.127 0.000 1.001 69 T CA -2.072 60.103 62.100 0.124 0.000 1.041 69 T CB 1.717 70.627 68.868 0.071 0.000 1.028 69 T HN 0.249 nan 8.240 nan 0.000 0.511 70 P HA -0.167 nan 4.420 nan 0.000 0.216 70 P C 1.496 178.837 177.300 0.068 0.000 1.150 70 P CA 1.171 64.315 63.100 0.073 0.000 0.843 70 P CB -0.006 31.726 31.700 0.055 0.000 0.787 71 E N -1.233 119.006 120.200 0.065 0.000 2.338 71 E HA -0.051 4.298 4.350 -0.001 0.000 0.197 71 E C 1.344 177.990 176.600 0.077 0.000 1.007 71 E CA 1.190 57.625 56.400 0.059 0.000 0.849 71 E CB -0.861 28.866 29.700 0.046 0.000 0.774 71 E HN 0.296 nan 8.360 nan 0.000 0.506 72 G N 1.694 110.562 108.800 0.114 0.000 2.144 72 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 72 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 72 G C -0.131 174.873 174.900 0.172 0.000 0.988 72 G CA 0.157 45.357 45.100 0.166 0.000 0.659 72 G HN 0.353 nan 8.290 nan 0.000 0.522 73 E N 0.203 120.467 120.200 0.107 0.000 2.384 73 E HA 0.370 4.719 4.350 -0.001 0.000 0.266 73 E C 0.498 177.080 176.600 -0.029 0.000 1.012 73 E CA -0.465 55.960 56.400 0.041 0.000 0.901 73 E CB 0.376 30.084 29.700 0.013 0.000 0.967 73 E HN 0.342 nan 8.360 nan 0.000 0.435 74 R N 4.879 125.299 120.500 -0.133 0.000 2.265 74 R HA 0.318 4.657 4.340 -0.001 0.000 0.328 74 R C -0.897 175.216 176.300 -0.311 0.000 0.969 74 R CA -0.459 55.382 56.100 -0.431 0.000 0.832 74 R CB 0.421 30.460 30.300 -0.434 0.000 1.139 74 R HN 0.457 nan 8.270 nan 0.000 0.457 75 L N 5.967 126.994 121.223 -0.327 0.000 2.325 75 L HA 0.586 4.925 4.340 -0.001 0.000 0.278 75 L C -0.396 176.360 176.870 -0.190 0.000 1.023 75 L CA -0.885 53.842 54.840 -0.189 0.000 0.811 75 L CB 1.772 43.760 42.059 -0.119 0.000 1.249 75 L HN 0.547 nan 8.230 nan 0.000 0.431 76 I N 1.390 121.886 120.570 -0.124 0.000 2.619 76 I HA 0.727 4.896 4.170 -0.001 0.000 0.292 76 I C 0.535 176.622 176.117 -0.051 0.000 1.100 76 I CA -0.251 60.993 61.300 -0.093 0.000 1.043 76 I CB 1.911 39.850 38.000 -0.101 0.000 1.239 76 I HN 0.812 nan 8.210 nan 0.000 0.420 77 G N 4.428 113.216 108.800 -0.021 0.000 2.503 77 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.235 77 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.235 77 G C 0.346 175.204 174.900 -0.070 0.000 1.179 77 G CA 0.242 45.325 45.100 -0.028 0.000 0.944 77 G HN 0.544 nan 8.290 nan 0.000 0.580 78 D N 0.820 121.183 120.400 -0.063 0.000 2.097 78 D HA -0.030 4.609 4.640 -0.001 0.000 0.195 78 D C 2.860 179.109 176.300 -0.085 0.000 0.989 78 D CA 2.149 56.100 54.000 -0.082 0.000 0.827 78 D CB -0.596 40.182 40.800 -0.037 0.000 0.966 78 D HN 0.798 nan 8.370 nan 0.000 0.456 79 A N 1.537 124.323 122.820 -0.058 0.000 1.927 79 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 79 A C 2.377 179.930 177.584 -0.051 0.000 1.185 79 A CA 2.639 54.646 52.037 -0.050 0.000 0.639 79 A CB -0.724 18.250 19.000 -0.044 0.000 0.820 79 A HN 0.281 nan 8.150 nan 0.000 0.451 80 A N -0.674 122.116 122.820 -0.049 0.000 1.898 80 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 80 A C 2.154 179.731 177.584 -0.012 0.000 1.181 80 A CA 1.965 53.997 52.037 -0.007 0.000 0.620 80 A CB -0.407 18.616 19.000 0.038 0.000 0.819 80 A HN 0.563 nan 8.150 nan 0.000 0.442 81 K N -0.648 119.640 120.400 -0.186 0.000 2.103 81 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 81 K C 1.004 177.459 176.600 -0.241 0.000 1.052 81 K CA 1.381 57.390 56.287 -0.464 0.000 0.945 81 K CB -0.078 31.862 32.500 -0.933 0.000 0.722 81 K HN 0.371 nan 8.250 nan 0.000 0.443 82 N N 1.221 119.828 118.700 -0.155 0.000 2.398 82 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 82 N C -0.139 175.342 175.510 -0.049 0.000 1.122 82 N CA 0.178 53.171 53.050 -0.095 0.000 0.866 82 N CB 0.229 38.671 38.487 -0.075 0.000 0.970 82 N HN 0.327 nan 8.380 nan 0.000 0.462 83 Q N 0.755 120.534 119.800 -0.035 0.000 2.304 83 Q HA 0.008 4.348 4.340 -0.001 0.000 0.301 83 Q C -0.279 175.724 176.000 0.006 0.000 1.063 83 Q CA 0.482 56.282 55.803 -0.005 0.000 0.947 83 Q CB 0.449 29.195 28.738 0.014 0.000 1.201 83 Q HN 0.240 nan 8.270 nan 0.000 0.389 84 L N 4.647 125.877 121.223 0.012 0.000 2.935 84 L HA 0.252 4.592 4.340 -0.001 0.000 0.243 84 L C -0.386 176.500 176.870 0.027 0.000 1.313 84 L CA -0.254 54.597 54.840 0.018 0.000 0.969 84 L CB 0.406 42.473 42.059 0.013 0.000 1.320 84 L HN 0.658 nan 8.230 nan 0.000 0.511 85 T N -4.365 110.212 114.554 0.038 0.000 3.317 85 T HA 0.191 4.541 4.350 -0.001 0.000 0.361 85 T C 0.256 174.990 174.700 0.058 0.000 1.499 85 T CA -0.412 61.715 62.100 0.044 0.000 1.529 85 T CB 1.025 69.920 68.868 0.046 0.000 0.997 85 T HN -0.009 nan 8.240 nan 0.000 0.624 86 S N 4.369 120.101 115.700 0.053 0.000 4.051 86 S HA 0.141 4.610 4.470 -0.001 0.000 0.215 86 S C 0.604 175.245 174.600 0.068 0.000 1.289 86 S CA -0.694 57.545 58.200 0.064 0.000 0.907 86 S CB -0.765 62.469 63.200 0.056 0.000 1.603 86 S HN 0.813 nan 8.310 nan 0.000 0.453 87 N N 2.056 120.804 118.700 0.080 0.000 2.476 87 N HA 0.287 5.026 4.740 -0.001 0.000 0.257 87 N C -2.973 172.612 175.510 0.126 0.000 0.970 87 N CA -1.773 51.333 53.050 0.093 0.000 0.938 87 N CB 1.733 40.269 38.487 0.083 0.000 1.144 87 N HN 0.034 nan 8.380 nan 0.000 0.500 88 P HA 0.093 nan 4.420 nan 0.000 0.252 88 P C 0.372 177.819 177.300 0.244 0.000 1.265 88 P CA 0.495 63.721 63.100 0.210 0.000 0.775 88 P CB 0.308 32.138 31.700 0.217 0.000 1.128 89 E N -0.290 120.025 120.200 0.191 0.000 2.230 89 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 89 E C 0.780 177.506 176.600 0.210 0.000 0.987 89 E CA 0.744 57.262 56.400 0.197 0.000 0.841 89 E CB -0.271 29.511 29.700 0.137 0.000 0.783 89 E HN 0.445 nan 8.360 nan 0.000 0.481 90 N N 0.237 119.050 118.700 0.188 0.000 2.214 90 N HA 0.004 4.744 4.740 -0.001 0.000 0.214 90 N C -0.476 175.153 175.510 0.197 0.000 1.132 90 N CA -0.015 53.148 53.050 0.188 0.000 0.856 90 N CB 1.104 39.700 38.487 0.182 0.000 1.020 90 N HN -0.074 nan 8.380 nan 0.000 0.509 91 T N -0.769 113.902 114.554 0.196 0.000 2.797 91 T HA 0.536 4.886 4.350 -0.001 0.000 0.279 91 T C -0.693 174.059 174.700 0.088 0.000 0.991 91 T CA -0.561 61.644 62.100 0.175 0.000 0.979 91 T CB 1.315 70.327 68.868 0.240 0.000 0.943 91 T HN -0.254 nan 8.240 nan 0.000 0.444 92 V N 6.161 125.984 119.914 -0.152 0.000 2.604 92 V HA 0.867 4.987 4.120 -0.001 0.000 0.305 92 V C -0.604 175.217 176.094 -0.455 0.000 1.043 92 V CA -0.784 61.094 62.300 -0.703 0.000 0.888 92 V CB 1.013 32.421 31.823 -0.692 0.000 0.995 92 V HN 0.992 nan 8.190 nan 0.000 0.429 93 F N 0.257 119.860 119.950 -0.579 0.000 2.831 93 F HA 0.734 5.261 4.527 -0.001 0.000 0.318 93 F C 0.018 175.728 175.800 -0.149 0.000 1.174 93 F CA -1.241 56.425 58.000 -0.557 0.000 0.918 93 F CB 0.891 39.218 39.000 -1.121 0.000 1.364 93 F HN 0.400 nan 8.300 nan 0.000 0.475 94 D N -0.340 120.101 120.400 0.067 0.000 3.012 94 D HA -0.194 4.446 4.640 -0.001 0.000 0.222 94 D C 1.327 177.650 176.300 0.039 0.000 1.167 94 D CA 1.127 55.183 54.000 0.094 0.000 0.854 94 D CB -1.146 39.729 40.800 0.125 0.000 1.107 94 D HN 0.960 nan 8.370 nan 0.000 0.421 95 A N 0.029 122.838 122.820 -0.018 0.000 2.024 95 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 95 A C 2.053 179.661 177.584 0.040 0.000 1.164 95 A CA 2.074 54.107 52.037 -0.008 0.000 0.643 95 A CB -0.286 18.678 19.000 -0.061 0.000 0.806 95 A HN 0.352 nan 8.150 nan 0.000 0.451 96 K N -0.185 120.255 120.400 0.068 0.000 2.152 96 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 96 K C 2.101 178.788 176.600 0.146 0.000 1.048 96 K CA 1.305 57.672 56.287 0.133 0.000 0.933 96 K CB -0.148 32.435 32.500 0.139 0.000 0.721 96 K HN 0.496 nan 8.250 nan 0.000 0.447 97 R N -0.012 120.551 120.500 0.105 0.000 2.152 97 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 97 R C 1.924 178.261 176.300 0.061 0.000 1.117 97 R CA 1.046 57.199 56.100 0.089 0.000 0.981 97 R CB -0.063 30.285 30.300 0.080 0.000 0.870 97 R HN 0.278 nan 8.270 nan 0.000 0.451 98 L N -0.134 121.120 121.223 0.051 0.000 2.537 98 L HA 0.233 4.572 4.340 -0.001 0.000 0.224 98 L C 1.214 178.084 176.870 0.000 0.000 1.065 98 L CA -0.331 54.530 54.840 0.034 0.000 0.860 98 L CB 0.202 42.299 42.059 0.064 0.000 1.086 98 L HN 0.081 nan 8.230 nan 0.000 0.482 99 I N 1.765 122.331 120.570 -0.008 0.000 2.826 99 I HA -0.048 4.121 4.170 -0.001 0.000 0.295 99 I C 1.276 177.322 176.117 -0.118 0.000 1.213 99 I CA 1.200 62.477 61.300 -0.039 0.000 1.436 99 I CB 0.523 38.526 38.000 0.006 0.000 1.348 99 I HN 0.458 nan 8.210 nan 0.000 0.570 100 G N 5.971 114.718 108.800 -0.088 0.000 2.160 100 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.251 100 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.251 100 G C 0.204 175.045 174.900 -0.098 0.000 1.008 100 G CA 0.017 45.051 45.100 -0.109 0.000 0.724 100 G HN 0.671 nan 8.290 nan 0.000 0.514 101 R N 0.006 120.474 120.500 -0.055 0.000 2.778 101 R HA 0.629 4.969 4.340 -0.001 0.000 0.277 101 R C 0.618 176.937 176.300 0.031 0.000 0.977 101 R CA -0.127 55.957 56.100 -0.027 0.000 0.950 101 R CB 1.208 31.488 30.300 -0.033 0.000 1.165 101 R HN 0.294 nan 8.270 nan 0.000 0.474 102 T N -1.768 112.810 114.554 0.040 0.000 2.882 102 T HA 0.002 4.351 4.350 -0.001 0.000 0.287 102 T C 1.138 175.911 174.700 0.121 0.000 1.014 102 T CA -0.834 61.325 62.100 0.098 0.000 1.049 102 T CB 1.024 69.940 68.868 0.080 0.000 1.001 102 T HN 0.770 nan 8.240 nan 0.000 0.525 103 W N 3.119 124.439 121.300 0.034 0.000 2.318 103 W HA -0.253 4.407 4.660 -0.001 0.000 0.313 103 W C 1.203 177.732 176.519 0.017 0.000 1.221 103 W CA 2.091 59.456 57.345 0.032 0.000 1.266 103 W CB -0.551 28.930 29.460 0.034 0.000 1.150 103 W HN 0.888 nan 8.180 nan 0.000 0.496 104 N N 0.944 119.572 118.700 -0.119 0.000 2.461 104 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 104 N C 0.002 175.411 175.510 -0.169 0.000 1.134 104 N CA 0.572 53.489 53.050 -0.221 0.000 0.878 104 N CB -1.243 37.247 38.487 0.005 0.000 0.972 104 N HN -0.062 nan 8.380 nan 0.000 0.456 105 D N 1.662 121.984 120.400 -0.130 0.000 2.520 105 D HA 0.016 4.655 4.640 -0.001 0.000 0.243 105 D C -1.349 174.873 176.300 -0.129 0.000 1.160 105 D CA -1.468 52.476 54.000 -0.093 0.000 0.877 105 D CB 1.292 42.054 40.800 -0.064 0.000 1.150 105 D HN 0.039 nan 8.370 nan 0.000 0.494 106 P HA -0.186 nan 4.420 nan 0.000 0.217 106 P C 1.472 178.731 177.300 -0.070 0.000 1.151 106 P CA 1.139 64.189 63.100 -0.084 0.000 0.849 106 P CB 0.190 31.860 31.700 -0.050 0.000 0.787 107 S N -1.166 114.509 115.700 -0.043 0.000 2.356 107 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 107 S C 1.895 176.487 174.600 -0.014 0.000 1.032 107 S CA 1.451 59.649 58.200 -0.002 0.000 1.005 107 S CB -1.060 62.150 63.200 0.016 0.000 0.867 107 S HN -0.131 nan 8.310 nan 0.000 0.449 108 V N 2.134 122.005 119.914 -0.072 0.000 2.343 108 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 108 V C 2.786 178.763 176.094 -0.196 0.000 1.051 108 V CA 1.704 63.936 62.300 -0.114 0.000 1.036 108 V CB -0.678 31.055 31.823 -0.150 0.000 0.654 108 V HN 0.478 nan 8.190 nan 0.000 0.451 109 Q N -0.578 119.065 119.800 -0.262 0.000 2.170 109 Q HA -0.185 4.154 4.340 -0.001 0.000 0.203 109 Q C 2.308 178.198 176.000 -0.183 0.000 0.976 109 Q CA 1.315 56.937 55.803 -0.302 0.000 0.858 109 Q CB -0.310 28.249 28.738 -0.299 0.000 0.907 109 Q HN 0.620 nan 8.270 nan 0.000 0.433 110 Q N 0.426 120.172 119.800 -0.089 0.000 2.049 110 Q HA -0.106 4.233 4.340 -0.001 0.000 0.198 110 Q C 1.580 177.637 176.000 0.094 0.000 0.971 110 Q CA 1.047 56.854 55.803 0.006 0.000 0.833 110 Q CB -0.018 28.756 28.738 0.061 0.000 0.896 110 Q HN 0.383 nan 8.270 nan 0.000 0.434 111 D N 0.632 121.101 120.400 0.114 0.000 2.117 111 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 111 D C 1.972 178.305 176.300 0.055 0.000 0.982 111 D CA 0.642 54.763 54.000 0.203 0.000 0.828 111 D CB -0.218 40.678 40.800 0.160 0.000 0.967 111 D HN 0.215 nan 8.370 nan 0.000 0.464 112 I N 0.897 121.419 120.570 -0.080 0.000 2.502 112 I HA -0.270 3.900 4.170 -0.001 0.000 0.258 112 I C 2.111 178.091 176.117 -0.227 0.000 1.172 112 I CA 1.062 62.268 61.300 -0.156 0.000 1.430 112 I CB -0.077 37.840 38.000 -0.137 0.000 1.086 112 I HN -0.015 nan 8.210 nan 0.000 0.440 113 K N 0.382 120.578 120.400 -0.340 0.000 2.097 113 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 113 K C 1.587 177.816 176.600 -0.617 0.000 1.050 113 K CA 1.424 57.364 56.287 -0.579 0.000 0.938 113 K CB -0.141 31.790 32.500 -0.947 0.000 0.718 113 K HN 0.260 nan 8.250 nan 0.000 0.442 114 F N 0.809 120.711 119.950 -0.081 0.000 2.765 114 F HA 0.161 4.688 4.527 -0.001 0.000 0.302 114 F C 0.588 176.338 175.800 -0.084 0.000 1.111 114 F CA -0.196 57.774 58.000 -0.051 0.000 1.359 114 F CB 0.036 39.029 39.000 -0.011 0.000 1.097 114 F HN -0.199 nan 8.300 nan 0.000 0.577 115 L N 3.170 124.319 121.223 -0.124 0.000 2.292 115 L HA 0.246 4.586 4.340 -0.001 0.000 0.284 115 L C -1.175 175.437 176.870 -0.429 0.000 1.065 115 L CA -1.622 52.969 54.840 -0.415 0.000 0.806 115 L CB 1.033 42.572 42.059 -0.867 0.000 1.175 115 L HN -0.187 nan 8.230 nan 0.000 0.431 116 P HA -0.040 nan 4.420 nan 0.000 0.240 116 P C -0.034 177.247 177.300 -0.032 0.000 1.190 116 P CA 0.470 63.541 63.100 -0.049 0.000 0.781 116 P CB 0.032 31.835 31.700 0.171 0.000 0.931 117 F N -0.261 119.692 119.950 0.005 0.000 2.380 117 F HA 0.712 5.239 4.527 -0.001 0.000 0.321 117 F C 0.565 176.371 175.800 0.011 0.000 1.103 117 F CA -2.224 55.781 58.000 0.008 0.000 1.067 117 F CB 0.153 39.140 39.000 -0.022 0.000 1.265 117 F HN -0.431 nan 8.300 nan 0.000 0.517 118 K N 1.099 121.648 120.400 0.248 0.000 2.276 118 K HA 0.545 4.864 4.320 -0.001 0.000 0.283 118 K C -1.521 175.223 176.600 0.239 0.000 1.044 118 K CA -0.277 56.106 56.287 0.160 0.000 0.944 118 K CB 0.864 33.439 32.500 0.125 0.000 1.012 118 K HN 0.647 nan 8.250 nan 0.000 0.472 119 V N 5.658 125.687 119.914 0.192 0.000 2.588 119 V HA 0.539 4.658 4.120 -0.001 0.000 0.304 119 V C -0.745 175.517 176.094 0.279 0.000 1.042 119 V CA -0.813 61.651 62.300 0.274 0.000 0.877 119 V CB 1.600 33.593 31.823 0.282 0.000 0.996 119 V HN 0.679 nan 8.190 nan 0.000 0.425 120 V N 1.186 121.198 119.914 0.163 0.000 3.102 120 V HA 0.680 4.799 4.120 -0.001 0.000 0.312 120 V C -0.342 175.473 176.094 -0.466 0.000 1.135 120 V CA -0.942 61.247 62.300 -0.185 0.000 1.022 120 V CB 2.009 33.733 31.823 -0.164 0.000 1.056 120 V HN 0.910 nan 8.190 nan 0.000 0.436 121 E N 1.942 121.455 120.200 -1.145 0.000 2.257 121 E HA 0.393 4.742 4.350 -0.001 0.000 0.278 121 E C -0.634 175.662 176.600 -0.505 0.000 1.049 121 E CA -0.327 55.463 56.400 -1.017 0.000 0.876 121 E CB 0.709 29.464 29.700 -1.576 0.000 1.035 121 E HN 0.725 nan 8.360 nan 0.000 0.419 122 K N 4.124 124.323 120.400 -0.335 0.000 2.535 122 K HA 0.152 4.472 4.320 -0.001 0.000 0.251 122 K C -0.881 175.515 176.600 -0.339 0.000 0.942 122 K CA -0.642 55.362 56.287 -0.471 0.000 0.798 122 K CB 0.923 32.880 32.500 -0.905 0.000 1.267 122 K HN 0.492 nan 8.250 nan 0.000 0.434 123 K N 2.682 122.935 120.400 -0.244 0.000 3.071 123 K HA -0.258 4.061 4.320 -0.001 0.000 0.262 123 K C -0.112 176.494 176.600 0.010 0.000 0.977 123 K CA 1.271 57.498 56.287 -0.100 0.000 0.721 123 K CB -1.915 30.544 32.500 -0.068 0.000 1.293 123 K HN 1.155 nan 8.250 nan 0.000 0.475 124 T N -4.757 109.802 114.554 0.009 0.000 7.013 124 T HA -0.276 4.073 4.350 -0.001 0.000 0.288 124 T C 0.076 174.890 174.700 0.190 0.000 2.146 124 T CA 1.960 64.114 62.100 0.091 0.000 3.498 124 T CB -0.920 67.995 68.868 0.078 0.000 1.517 124 T HN 0.493 nan 8.240 nan 0.000 1.113 125 K N 2.117 122.651 120.400 0.224 0.000 2.238 125 K HA 0.652 4.971 4.320 -0.001 0.000 0.239 125 K C -2.937 173.926 176.600 0.439 0.000 0.987 125 K CA -2.375 54.108 56.287 0.328 0.000 0.857 125 K CB 1.593 34.306 32.500 0.355 0.000 1.154 125 K HN 0.065 nan 8.250 nan 0.000 0.439 126 P HA 0.099 nan 4.420 nan 0.000 0.280 126 P C -1.363 176.163 177.300 0.377 0.000 1.386 126 P CA -0.154 63.242 63.100 0.493 0.000 0.899 126 P CB 0.122 32.055 31.700 0.390 0.000 1.098 127 Y N 2.987 123.366 120.300 0.132 0.000 2.310 127 Y HA 0.286 4.836 4.550 -0.001 0.000 0.326 127 Y C 1.050 177.027 175.900 0.129 0.000 1.151 127 Y CA -0.528 57.629 58.100 0.095 0.000 1.195 127 Y CB 0.786 39.255 38.460 0.016 0.000 1.210 127 Y HN 0.241 nan 8.280 nan 0.000 0.483 128 I N 2.756 123.468 120.570 0.236 0.000 2.395 128 I HA 0.164 4.334 4.170 -0.001 0.000 0.289 128 I C -0.068 176.183 176.117 0.223 0.000 1.023 128 I CA -0.244 61.198 61.300 0.237 0.000 1.350 128 I CB 0.944 39.012 38.000 0.113 0.000 1.409 128 I HN 0.468 nan 8.210 nan 0.000 0.507 129 Q N 6.670 126.583 119.800 0.189 0.000 2.307 129 Q HA 0.726 5.065 4.340 -0.001 0.000 0.262 129 Q C -1.270 174.799 176.000 0.115 0.000 0.961 129 Q CA -0.648 55.221 55.803 0.109 0.000 0.882 129 Q CB 1.680 30.457 28.738 0.065 0.000 1.264 129 Q HN 0.632 nan 8.270 nan 0.000 0.446 130 V N 0.095 120.052 119.914 0.072 0.000 3.160 130 V HA 0.595 4.715 4.120 -0.001 0.000 0.310 130 V C -1.299 174.775 176.094 -0.033 0.000 1.181 130 V CA -1.105 61.227 62.300 0.052 0.000 1.047 130 V CB 2.309 34.180 31.823 0.080 0.000 1.068 130 V HN 0.714 nan 8.190 nan 0.000 0.441 131 D N 1.175 121.562 120.400 -0.022 0.000 2.329 131 D HA 0.522 5.161 4.640 -0.001 0.000 0.232 131 D C 0.891 177.125 176.300 -0.109 0.000 1.088 131 D CA -0.124 53.844 54.000 -0.053 0.000 0.835 131 D CB 1.406 42.207 40.800 0.002 0.000 1.078 131 D HN 0.777 nan 8.370 nan 0.000 0.495 132 I N 0.101 120.534 120.570 -0.227 0.000 3.735 132 I HA 0.440 4.609 4.170 -0.001 0.000 0.310 132 I C 0.629 176.748 176.117 0.003 0.000 1.270 132 I CA -0.162 60.930 61.300 -0.346 0.000 1.207 132 I CB -0.240 37.415 38.000 -0.575 0.000 1.013 132 I HN 0.332 nan 8.210 nan 0.000 0.452 133 G N -0.118 108.695 108.800 0.022 0.000 2.801 133 G HA2 0.350 4.309 3.960 -0.001 0.000 0.648 133 G HA3 0.350 4.309 3.960 -0.001 0.000 0.648 133 G C 0.247 175.162 174.900 0.026 0.000 1.415 133 G CA -0.549 44.584 45.100 0.055 0.000 0.887 133 G HN 0.986 nan 8.290 nan 0.000 0.627 134 G N -0.160 108.657 108.800 0.029 0.000 2.203 134 G HA2 0.326 4.286 3.960 -0.001 0.000 0.263 134 G HA3 0.326 4.286 3.960 -0.001 0.000 0.263 134 G C 2.167 177.071 174.900 0.007 0.000 1.012 134 G CA 1.326 46.437 45.100 0.018 0.000 0.749 134 G HN 3.038 nan 8.290 nan 0.000 0.512 135 G N -1.284 107.519 108.800 0.006 0.000 2.155 135 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.257 135 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.257 135 G C 0.306 175.194 174.900 -0.019 0.000 0.983 135 G CA 1.354 46.452 45.100 -0.003 0.000 0.676 135 G HN 1.620 nan 8.290 nan 0.000 0.528 136 Q N 1.012 120.795 119.800 -0.027 0.000 2.296 136 Q HA 0.452 4.792 4.340 -0.001 0.000 0.263 136 Q C -0.087 175.868 176.000 -0.075 0.000 1.026 136 Q CA 0.086 55.861 55.803 -0.047 0.000 0.912 136 Q CB 0.343 29.055 28.738 -0.045 0.000 1.198 136 Q HN 0.238 nan 8.270 nan 0.000 0.407 137 T N 5.177 119.684 114.554 -0.078 0.000 2.856 137 T HA 0.408 4.757 4.350 -0.001 0.000 0.292 137 T C -0.534 174.079 174.700 -0.145 0.000 0.980 137 T CA -0.467 61.577 62.100 -0.093 0.000 1.091 137 T CB 0.829 69.658 68.868 -0.066 0.000 0.936 137 T HN 0.428 nan 8.240 nan 0.000 0.503 138 K N 1.944 122.227 120.400 -0.196 0.000 2.477 138 K HA 0.569 4.888 4.320 -0.001 0.000 0.255 138 K C -0.502 175.880 176.600 -0.363 0.000 0.952 138 K CA -0.815 55.266 56.287 -0.344 0.000 0.826 138 K CB 2.363 34.557 32.500 -0.510 0.000 1.331 138 K HN 0.763 nan 8.250 nan 0.000 0.437 139 T N -1.173 113.123 114.554 -0.429 0.000 2.856 139 T HA 0.745 5.095 4.350 -0.001 0.000 0.283 139 T C -0.625 173.876 174.700 -0.330 0.000 1.008 139 T CA -0.646 61.334 62.100 -0.200 0.000 0.997 139 T CB 0.486 69.359 68.868 0.007 0.000 0.992 139 T HN 0.277 nan 8.240 nan 0.000 0.454 140 F N 1.066 121.074 119.950 0.096 0.000 2.547 140 F HA 0.692 5.219 4.527 -0.001 0.000 0.316 140 F C 0.637 176.210 175.800 -0.378 0.000 1.121 140 F CA -1.080 56.880 58.000 -0.066 0.000 0.911 140 F CB 1.835 40.800 39.000 -0.058 0.000 1.179 140 F HN 0.993 nan 8.300 nan 0.000 0.443 141 A N 4.171 126.652 122.820 -0.564 0.000 2.425 141 A HA 0.361 4.680 4.320 -0.001 0.000 0.242 141 A C -1.747 175.656 177.584 -0.302 0.000 1.077 141 A CA -0.980 50.518 52.037 -0.899 0.000 0.781 141 A CB -0.037 18.543 19.000 -0.699 0.000 1.020 141 A HN 0.623 nan 8.150 nan 0.000 0.494 142 P HA -0.217 nan 4.420 nan 0.000 0.216 142 P C 1.302 178.555 177.300 -0.078 0.000 1.150 142 P CA 1.717 64.761 63.100 -0.094 0.000 0.843 142 P CB 0.094 31.765 31.700 -0.048 0.000 0.787 143 E N 0.535 120.687 120.200 -0.080 0.000 2.204 143 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 143 E C 1.552 178.128 176.600 -0.040 0.000 0.989 143 E CA 1.240 57.612 56.400 -0.046 0.000 0.824 143 E CB -0.889 28.792 29.700 -0.032 0.000 0.756 143 E HN 0.359 nan 8.360 nan 0.000 0.477 144 E N 0.441 120.618 120.200 -0.040 0.000 2.106 144 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 144 E C 2.123 178.683 176.600 -0.066 0.000 0.984 144 E CA 0.739 57.142 56.400 0.006 0.000 0.806 144 E CB 0.011 29.796 29.700 0.142 0.000 0.750 144 E HN 0.217 nan 8.360 nan 0.000 0.458 145 I N 0.991 121.495 120.570 -0.111 0.000 2.179 145 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 145 I C 2.274 178.317 176.117 -0.123 0.000 1.088 145 I CA 1.254 62.447 61.300 -0.178 0.000 1.357 145 I CB -1.121 36.764 38.000 -0.192 0.000 1.051 145 I HN -0.026 nan 8.210 nan 0.000 0.409 146 S N 0.880 116.533 115.700 -0.078 0.000 2.402 146 S HA -0.067 4.402 4.470 -0.001 0.000 0.229 146 S C 2.213 176.787 174.600 -0.043 0.000 1.021 146 S CA 1.114 59.286 58.200 -0.048 0.000 0.974 146 S CB -0.214 62.976 63.200 -0.018 0.000 0.800 146 S HN 0.538 nan 8.310 nan 0.000 0.484 147 A N 1.486 124.280 122.820 -0.043 0.000 1.933 147 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 147 A C 2.101 179.657 177.584 -0.047 0.000 1.175 147 A CA 1.410 53.427 52.037 -0.034 0.000 0.628 147 A CB -0.586 18.401 19.000 -0.020 0.000 0.814 147 A HN 0.484 nan 8.150 nan 0.000 0.444 148 M N -0.818 118.735 119.600 -0.077 0.000 2.159 148 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 148 M C 2.061 178.315 176.300 -0.077 0.000 1.063 148 M CA 1.306 56.549 55.300 -0.095 0.000 1.110 148 M CB -0.398 32.104 32.600 -0.163 0.000 1.374 148 M HN 0.255 nan 8.290 nan 0.000 0.411 149 V N 0.671 120.544 119.914 -0.068 0.000 2.307 149 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 149 V C 2.263 178.340 176.094 -0.030 0.000 1.045 149 V CA 1.582 63.856 62.300 -0.044 0.000 1.024 149 V CB -0.632 31.171 31.823 -0.033 0.000 0.651 149 V HN 0.463 nan 8.190 nan 0.000 0.449 150 L N -0.297 120.910 121.223 -0.027 0.000 2.079 150 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 150 L C 2.621 179.480 176.870 -0.019 0.000 1.081 150 L CA 1.855 56.683 54.840 -0.020 0.000 0.752 150 L CB -1.057 40.991 42.059 -0.018 0.000 0.896 150 L HN 0.370 nan 8.230 nan 0.000 0.433 151 T N -0.537 114.002 114.554 -0.025 0.000 2.684 151 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 151 T C 1.916 176.605 174.700 -0.019 0.000 1.036 151 T CA 1.742 63.829 62.100 -0.021 0.000 1.148 151 T CB -0.130 68.722 68.868 -0.027 0.000 0.863 151 T HN 0.116 nan 8.240 nan 0.000 0.436 152 K N 1.046 121.430 120.400 -0.027 0.000 2.032 152 K HA -0.049 4.271 4.320 -0.001 0.000 0.209 152 K C 2.159 178.752 176.600 -0.011 0.000 1.048 152 K CA 1.379 57.653 56.287 -0.022 0.000 0.927 152 K CB -0.412 32.071 32.500 -0.030 0.000 0.712 152 K HN 0.130 nan 8.250 nan 0.000 0.441 153 M N 1.007 120.601 119.600 -0.010 0.000 2.108 153 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 153 M C 2.129 178.426 176.300 -0.004 0.000 1.066 153 M CA 1.751 57.047 55.300 -0.007 0.000 1.107 153 M CB -1.115 31.480 32.600 -0.008 0.000 1.356 153 M HN 0.234 nan 8.290 nan 0.000 0.406 154 K N 0.682 121.081 120.400 -0.003 0.000 2.026 154 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 154 K C 1.818 178.425 176.600 0.012 0.000 1.048 154 K CA 1.553 57.843 56.287 0.005 0.000 0.929 154 K CB 0.010 32.512 32.500 0.003 0.000 0.713 154 K HN 0.397 nan 8.250 nan 0.000 0.439 155 E N -0.336 119.868 120.200 0.007 0.000 2.153 155 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 155 E C 1.887 178.499 176.600 0.021 0.000 0.988 155 E CA 1.559 57.966 56.400 0.012 0.000 0.811 155 E CB -0.010 29.692 29.700 0.003 0.000 0.746 155 E HN 0.335 nan 8.360 nan 0.000 0.466 156 T N 0.616 115.180 114.554 0.016 0.000 2.746 156 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 156 T C 1.943 176.670 174.700 0.044 0.000 1.039 156 T CA 1.334 63.447 62.100 0.022 0.000 1.142 156 T CB -0.158 68.712 68.868 0.004 0.000 0.866 156 T HN 0.265 nan 8.240 nan 0.000 0.444 157 A N 1.185 124.025 122.820 0.034 0.000 1.929 157 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 157 A C 2.146 179.797 177.584 0.112 0.000 1.176 157 A CA 1.217 53.288 52.037 0.056 0.000 0.628 157 A CB -0.382 18.631 19.000 0.022 0.000 0.816 157 A HN 0.533 nan 8.150 nan 0.000 0.444 158 E N -0.105 120.139 120.200 0.073 0.000 2.106 158 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 158 E C 2.250 178.889 176.600 0.065 0.000 0.984 158 E CA 0.844 57.281 56.400 0.063 0.000 0.806 158 E CB -0.230 29.493 29.700 0.039 0.000 0.750 158 E HN 0.621 nan 8.360 nan 0.000 0.458 159 A N 0.685 123.548 122.820 0.071 0.000 1.898 159 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 159 A C 2.005 179.637 177.584 0.079 0.000 1.181 159 A CA 1.209 53.282 52.037 0.060 0.000 0.620 159 A CB -0.720 18.313 19.000 0.055 0.000 0.819 159 A HN 0.397 nan 8.150 nan 0.000 0.442 160 Y N 0.372 120.667 120.300 -0.009 0.000 2.145 160 Y HA -0.140 4.410 4.550 -0.001 0.000 0.286 160 Y C 1.902 177.794 175.900 -0.012 0.000 1.145 160 Y CA 2.072 60.164 58.100 -0.012 0.000 1.148 160 Y CB -0.194 38.257 38.460 -0.015 0.000 0.981 160 Y HN 0.197 nan 8.280 nan 0.000 0.507 161 L N -0.697 120.590 121.223 0.106 0.000 2.270 161 L HA 0.120 4.460 4.340 -0.001 0.000 0.210 161 L C 1.770 178.618 176.870 -0.036 0.000 1.104 161 L CA 0.775 55.630 54.840 0.026 0.000 0.804 161 L CB -0.680 41.447 42.059 0.113 0.000 0.937 161 L HN 0.487 nan 8.230 nan 0.000 0.450 162 G N 1.367 110.155 108.800 -0.019 0.000 2.176 162 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.252 162 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.252 162 G C 0.057 174.954 174.900 -0.005 0.000 1.024 162 G CA 0.846 45.933 45.100 -0.022 0.000 0.755 162 G HN 0.544 nan 8.290 nan 0.000 0.507 163 K N -2.097 118.310 120.400 0.011 0.000 2.615 163 K HA 0.701 5.020 4.320 -0.001 0.000 0.291 163 K C -0.501 176.115 176.600 0.027 0.000 1.017 163 K CA -1.443 54.853 56.287 0.016 0.000 0.882 163 K CB 1.041 33.549 32.500 0.014 0.000 1.522 163 K HN -0.046 nan 8.250 nan 0.000 0.412 164 K N 0.996 121.412 120.400 0.027 0.000 2.326 164 K HA 0.258 4.578 4.320 -0.001 0.000 0.275 164 K C -0.424 176.203 176.600 0.044 0.000 1.018 164 K CA -0.555 55.752 56.287 0.033 0.000 0.962 164 K CB 1.254 33.773 32.500 0.031 0.000 0.953 164 K HN 0.409 nan 8.250 nan 0.000 0.475 165 V N 2.282 122.225 119.914 0.048 0.000 2.459 165 V HA 0.193 4.312 4.120 -0.001 0.000 0.295 165 V C 1.036 177.170 176.094 0.067 0.000 1.029 165 V CA -0.398 61.938 62.300 0.061 0.000 0.874 165 V CB 1.497 33.350 31.823 0.050 0.000 0.985 165 V HN 1.016 nan 8.190 nan 0.000 0.438 166 T N -0.231 114.395 114.554 0.119 0.000 2.969 166 T HA 0.311 4.660 4.350 -0.001 0.000 0.258 166 T C 0.251 174.975 174.700 0.040 0.000 0.962 166 T CA 0.144 62.315 62.100 0.118 0.000 0.903 166 T CB 0.129 69.135 68.868 0.229 0.000 1.177 166 T HN 0.596 nan 8.240 nan 0.000 0.511 167 H N 0.638 119.710 119.070 0.005 0.000 2.768 167 H HA 0.866 5.421 4.556 -0.001 0.000 0.371 167 H C -0.720 174.607 175.328 -0.001 0.000 1.151 167 H CA -0.260 55.789 56.048 0.002 0.000 1.165 167 H CB 2.091 31.854 29.762 0.001 0.000 1.722 167 H HN 0.484 nan 8.280 nan 0.000 0.543 168 A N 1.514 124.387 122.820 0.089 0.000 2.594 168 A HA 0.621 4.940 4.320 -0.001 0.000 0.295 168 A C -1.478 176.123 177.584 0.029 0.000 1.071 168 A CA -0.626 51.436 52.037 0.041 0.000 0.685 168 A CB 1.272 20.277 19.000 0.009 0.000 1.285 168 A HN 0.424 nan 8.150 nan 0.000 0.405 169 V N 1.554 121.476 119.914 0.012 0.000 2.394 169 V HA 0.553 4.672 4.120 -0.001 0.000 0.282 169 V C -0.334 175.751 176.094 -0.015 0.000 1.031 169 V CA -0.362 61.937 62.300 -0.002 0.000 0.881 169 V CB 1.255 33.072 31.823 -0.010 0.000 0.982 169 V HN 0.687 nan 8.190 nan 0.000 0.451 170 V N 3.938 123.840 119.914 -0.021 0.000 2.680 170 V HA 0.654 4.773 4.120 -0.001 0.000 0.309 170 V C 0.243 176.307 176.094 -0.050 0.000 1.052 170 V CA -0.539 61.743 62.300 -0.031 0.000 0.908 170 V CB 2.478 34.288 31.823 -0.022 0.000 1.001 170 V HN 0.980 nan 8.190 nan 0.000 0.431 171 T N 0.968 115.479 114.554 -0.072 0.000 2.945 171 T HA 0.882 5.231 4.350 -0.001 0.000 0.286 171 T C -0.508 174.084 174.700 -0.181 0.000 1.025 171 T CA -0.651 61.381 62.100 -0.113 0.000 1.039 171 T CB 1.814 70.617 68.868 -0.110 0.000 1.068 171 T HN 1.087 nan 8.240 nan 0.000 0.497 172 V N -2.336 117.417 119.914 -0.269 0.000 3.114 172 V HA 0.760 4.880 4.120 -0.001 0.000 0.308 172 V C -3.279 172.446 176.094 -0.616 0.000 1.168 172 V CA -3.204 58.776 62.300 -0.533 0.000 1.015 172 V CB 1.471 33.016 31.823 -0.463 0.000 1.050 172 V HN 0.702 nan 8.190 nan 0.000 0.433 173 P HA 0.264 nan 4.420 nan 0.000 0.268 173 P C 0.734 177.663 177.300 -0.619 0.000 1.208 173 P CA 0.643 63.263 63.100 -0.800 0.000 0.777 173 P CB 0.927 31.885 31.700 -1.236 0.000 0.875 174 A N 2.802 125.414 122.820 -0.347 0.000 2.019 174 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 174 A C 1.597 179.143 177.584 -0.064 0.000 1.164 174 A CA 1.603 53.551 52.037 -0.148 0.000 0.644 174 A CB -1.616 17.355 19.000 -0.048 0.000 0.805 174 A HN 0.755 nan 8.150 nan 0.000 0.449 175 Y N -3.758 116.567 120.300 0.041 0.000 2.546 175 Y HA 0.441 4.990 4.550 -0.002 0.000 0.287 175 Y C 0.236 176.264 175.900 0.212 0.000 1.158 175 Y CA -1.768 56.389 58.100 0.095 0.000 1.307 175 Y CB -0.787 37.713 38.460 0.066 0.000 1.036 175 Y HN 0.046 nan 8.280 nan 0.000 0.532 176 F N 4.381 124.116 119.950 -0.358 0.000 2.635 176 F HA -0.013 4.513 4.527 -0.001 0.000 0.379 176 F C 0.853 176.630 175.800 -0.037 0.000 1.094 176 F CA -0.494 57.409 58.000 -0.162 0.000 1.300 176 F CB -0.108 38.770 39.000 -0.203 0.000 1.035 176 F HN 0.379 nan 8.300 nan 0.000 0.581 177 N N 1.409 120.138 118.700 0.048 0.000 2.495 177 N HA 0.141 4.880 4.740 -0.001 0.000 0.294 177 N C 0.509 176.021 175.510 0.004 0.000 1.276 177 N CA -0.408 52.658 53.050 0.026 0.000 0.973 177 N CB 0.161 38.650 38.487 0.002 0.000 1.143 177 N HN 0.344 nan 8.380 nan 0.000 0.589 178 D N -0.611 119.792 120.400 0.004 0.000 2.117 178 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 178 D C 1.694 177.986 176.300 -0.013 0.000 0.987 178 D CA 2.025 56.028 54.000 0.005 0.000 0.829 178 D CB -0.699 40.106 40.800 0.008 0.000 0.961 178 D HN 0.675 nan 8.370 nan 0.000 0.460 179 A N 0.667 123.465 122.820 -0.038 0.000 1.898 179 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 179 A C 2.126 179.657 177.584 -0.089 0.000 1.181 179 A CA 1.345 53.352 52.037 -0.050 0.000 0.620 179 A CB -0.530 18.441 19.000 -0.050 0.000 0.819 179 A HN 0.221 nan 8.150 nan 0.000 0.442 180 Q N -0.636 119.055 119.800 -0.183 0.000 2.123 180 Q HA -0.106 4.233 4.340 -0.001 0.000 0.199 180 Q C 2.306 178.268 176.000 -0.063 0.000 0.966 180 Q CA 1.277 56.876 55.803 -0.340 0.000 0.845 180 Q CB -0.159 27.949 28.738 -1.050 0.000 0.907 180 Q HN 0.610 nan 8.270 nan 0.000 0.439 181 R N 0.490 121.020 120.500 0.050 0.000 2.080 181 R HA -0.214 4.125 4.340 -0.001 0.000 0.236 181 R C 2.355 178.689 176.300 0.057 0.000 1.137 181 R CA 1.646 57.816 56.100 0.116 0.000 0.943 181 R CB -0.250 30.104 30.300 0.090 0.000 0.846 181 R HN 0.140 nan 8.270 nan 0.000 0.431 182 Q N 0.681 120.495 119.800 0.023 0.000 2.061 182 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 182 Q C 1.983 177.990 176.000 0.011 0.000 0.984 182 Q CA 2.188 57.999 55.803 0.014 0.000 0.846 182 Q CB -0.369 28.372 28.738 0.006 0.000 0.902 182 Q HN 0.372 nan 8.270 nan 0.000 0.421 183 A N -0.937 121.883 122.820 0.001 0.000 1.972 183 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 183 A C 2.257 179.851 177.584 0.017 0.000 1.169 183 A CA 1.959 53.995 52.037 -0.001 0.000 0.635 183 A CB -0.913 18.073 19.000 -0.023 0.000 0.810 183 A HN 0.498 nan 8.150 nan 0.000 0.446 184 T N -0.046 114.536 114.554 0.046 0.000 2.777 184 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 184 T C 1.896 176.613 174.700 0.029 0.000 1.040 184 T CA 1.598 63.736 62.100 0.062 0.000 1.141 184 T CB -0.165 68.774 68.868 0.118 0.000 0.868 184 T HN 0.566 nan 8.240 nan 0.000 0.444 185 K N 0.961 121.375 120.400 0.023 0.000 2.097 185 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 185 K C 1.986 178.585 176.600 -0.001 0.000 1.049 185 K CA 1.346 57.637 56.287 0.007 0.000 0.933 185 K CB -0.142 32.361 32.500 0.006 0.000 0.717 185 K HN 0.252 nan 8.250 nan 0.000 0.442 186 D N 0.851 121.253 120.400 0.003 0.000 2.144 186 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 186 D C 1.871 178.169 176.300 -0.003 0.000 0.978 186 D CA 1.106 55.106 54.000 -0.000 0.000 0.833 186 D CB -0.180 40.621 40.800 0.003 0.000 0.961 186 D HN 0.180 nan 8.370 nan 0.000 0.470 187 A N 0.992 123.811 122.820 -0.002 0.000 1.892 187 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 187 A C 2.404 179.982 177.584 -0.010 0.000 1.188 187 A CA 2.326 54.359 52.037 -0.006 0.000 0.631 187 A CB -1.200 17.798 19.000 -0.003 0.000 0.822 187 A HN 0.315 nan 8.150 nan 0.000 0.447 188 G N -1.147 107.646 108.800 -0.012 0.000 2.421 188 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 188 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 188 G C 1.591 176.474 174.900 -0.029 0.000 1.171 188 G CA 1.723 46.810 45.100 -0.022 0.000 0.775 188 G HN 0.450 nan 8.290 nan 0.000 0.543 189 T N 1.494 116.033 114.554 -0.025 0.000 2.684 189 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 189 T C 2.379 177.069 174.700 -0.016 0.000 1.036 189 T CA 1.244 63.328 62.100 -0.027 0.000 1.148 189 T CB -0.199 68.658 68.868 -0.020 0.000 0.863 189 T HN 0.265 nan 8.240 nan 0.000 0.436 190 I N 1.353 121.920 120.570 -0.006 0.000 2.286 190 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 190 I C 2.682 178.800 176.117 0.001 0.000 1.115 190 I CA 0.979 62.282 61.300 0.004 0.000 1.392 190 I CB -0.355 37.653 38.000 0.013 0.000 1.065 190 I HN 0.181 nan 8.210 nan 0.000 0.418 191 A N 0.306 123.121 122.820 -0.008 0.000 2.235 191 A HA 0.254 4.573 4.320 -0.001 0.000 0.208 191 A C 1.842 179.419 177.584 -0.013 0.000 1.172 191 A CA 0.840 52.871 52.037 -0.011 0.000 0.786 191 A CB -0.741 18.250 19.000 -0.016 0.000 0.804 191 A HN 0.596 nan 8.150 nan 0.000 0.479 192 G N -1.617 107.172 108.800 -0.018 0.000 2.132 192 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.234 192 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.234 192 G C -0.099 174.775 174.900 -0.044 0.000 0.989 192 G CA 0.241 45.327 45.100 -0.023 0.000 0.676 192 G HN 0.472 nan 8.290 nan 0.000 0.522 193 L N 0.694 121.882 121.223 -0.057 0.000 2.313 193 L HA 0.443 4.782 4.340 -0.001 0.000 0.283 193 L C 0.154 176.937 176.870 -0.144 0.000 1.013 193 L CA -1.131 53.656 54.840 -0.088 0.000 0.816 193 L CB 1.609 43.637 42.059 -0.050 0.000 1.236 193 L HN 0.103 nan 8.230 nan 0.000 0.419 194 N N 2.964 121.488 118.700 -0.294 0.000 2.402 194 N HA 0.067 4.806 4.740 -0.001 0.000 0.259 194 N C -0.737 174.658 175.510 -0.191 0.000 1.167 194 N CA -0.159 52.685 53.050 -0.343 0.000 0.949 194 N CB 1.082 39.093 38.487 -0.795 0.000 1.212 194 N HN 0.278 nan 8.380 nan 0.000 0.493 195 V N 6.832 126.693 119.914 -0.089 0.000 2.352 195 V HA 0.044 4.163 4.120 -0.001 0.000 0.253 195 V C 1.825 177.914 176.094 -0.008 0.000 1.083 195 V CA 0.048 62.328 62.300 -0.034 0.000 0.993 195 V CB 0.010 31.820 31.823 -0.022 0.000 1.111 195 V HN 0.690 nan 8.190 nan 0.000 0.490 196 M N 2.948 122.563 119.600 0.025 0.000 2.229 196 M HA 0.030 4.509 4.480 -0.001 0.000 0.264 196 M C 1.088 177.404 176.300 0.028 0.000 1.063 196 M CA 1.402 56.733 55.300 0.052 0.000 1.114 196 M CB 0.071 32.727 32.600 0.094 0.000 1.387 196 M HN 0.513 nan 8.290 nan 0.000 0.420 197 R N 0.294 120.803 120.500 0.016 0.000 2.566 197 R HA 0.428 4.767 4.340 -0.001 0.000 0.271 197 R C -1.838 174.460 176.300 -0.003 0.000 1.071 197 R CA -0.381 55.723 56.100 0.007 0.000 0.915 197 R CB 1.683 31.985 30.300 0.004 0.000 1.228 197 R HN -0.016 nan 8.270 nan 0.000 0.449 198 I N 7.037 127.604 120.570 -0.005 0.000 2.312 198 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 198 I C 0.364 176.465 176.117 -0.027 0.000 1.008 198 I CA -0.565 60.726 61.300 -0.015 0.000 1.226 198 I CB 0.979 38.979 38.000 0.000 0.000 1.371 198 I HN 0.624 nan 8.210 nan 0.000 0.468 199 I N 3.820 124.361 120.570 -0.048 0.000 2.910 199 I HA 0.574 4.743 4.170 -0.001 0.000 0.310 199 I C -0.203 175.853 176.117 -0.102 0.000 1.043 199 I CA -0.937 60.324 61.300 -0.064 0.000 1.053 199 I CB 1.917 39.878 38.000 -0.064 0.000 1.242 199 I HN 0.292 nan 8.210 nan 0.000 0.452 200 N N 2.926 121.557 118.700 -0.115 0.000 2.530 200 N HA 0.104 4.843 4.740 -0.001 0.000 0.273 200 N C 0.545 175.958 175.510 -0.163 0.000 1.173 200 N CA -0.096 52.864 53.050 -0.149 0.000 0.967 200 N CB 1.407 39.819 38.487 -0.125 0.000 1.109 200 N HN 0.677 nan 8.380 nan 0.000 0.453 201 E N 1.993 122.083 120.200 -0.184 0.000 2.058 201 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 201 E C -0.803 175.722 176.600 -0.126 0.000 0.997 201 E CA 1.269 57.578 56.400 -0.152 0.000 0.801 201 E CB -0.539 29.061 29.700 -0.166 0.000 0.746 201 E HN 0.578 nan 8.360 nan 0.000 0.450 202 P HA -0.106 nan 4.420 nan 0.000 0.218 202 P C 1.155 178.352 177.300 -0.172 0.000 1.149 202 P CA 1.379 64.416 63.100 -0.104 0.000 0.817 202 P CB -0.004 31.649 31.700 -0.078 0.000 0.785 203 T N 0.235 114.636 114.554 -0.255 0.000 2.777 203 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 203 T C 2.079 176.527 174.700 -0.420 0.000 1.040 203 T CA 1.598 63.395 62.100 -0.504 0.000 1.141 203 T CB -0.850 67.729 68.868 -0.481 0.000 0.868 203 T HN 0.066 nan 8.240 nan 0.000 0.444 204 A N 1.623 124.305 122.820 -0.230 0.000 1.917 204 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 204 A C 2.636 180.172 177.584 -0.080 0.000 1.182 204 A CA 2.030 53.988 52.037 -0.132 0.000 0.633 204 A CB -1.143 17.804 19.000 -0.089 0.000 0.819 204 A HN 0.521 nan 8.150 nan 0.000 0.448 205 A N -0.408 122.371 122.820 -0.068 0.000 1.898 205 A HA 0.201 4.521 4.320 -0.001 0.000 0.216 205 A C 2.486 180.107 177.584 0.062 0.000 1.181 205 A CA 2.005 54.048 52.037 0.010 0.000 0.620 205 A CB -0.936 18.085 19.000 0.034 0.000 0.819 205 A HN 1.081 nan 8.150 nan 0.000 0.442 206 A N -0.244 122.563 122.820 -0.022 0.000 1.969 206 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 206 A C 2.084 179.744 177.584 0.128 0.000 1.169 206 A CA 1.345 53.417 52.037 0.058 0.000 0.635 206 A CB -0.536 18.448 19.000 -0.026 0.000 0.810 206 A HN 0.488 nan 8.150 nan 0.000 0.445 207 I N -0.214 120.362 120.570 0.009 0.000 2.202 207 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 207 I C 2.985 179.168 176.117 0.111 0.000 1.091 207 I CA 0.954 62.314 61.300 0.100 0.000 1.368 207 I CB -0.373 37.645 38.000 0.030 0.000 1.058 207 I HN 0.344 nan 8.210 nan 0.000 0.410 208 A N 0.310 123.168 122.820 0.063 0.000 1.927 208 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 208 A C 1.960 179.374 177.584 -0.282 0.000 1.185 208 A CA 1.889 53.903 52.037 -0.038 0.000 0.639 208 A CB -1.091 17.774 19.000 -0.226 0.000 0.820 208 A HN 0.509 nan 8.150 nan 0.000 0.451 209 Y N -0.624 119.655 120.300 -0.035 0.000 2.490 209 Y HA 0.337 4.887 4.550 -0.001 0.000 0.281 209 Y C 1.775 177.692 175.900 0.029 0.000 1.174 209 Y CA 0.151 58.231 58.100 -0.034 0.000 1.295 209 Y CB -0.308 38.130 38.460 -0.037 0.000 1.062 209 Y HN 0.473 nan 8.280 nan 0.000 0.522 210 G N 0.517 109.420 108.800 0.171 0.000 2.221 210 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 210 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 210 G C 0.848 175.844 174.900 0.160 0.000 1.041 210 G CA 0.530 45.724 45.100 0.155 0.000 0.807 210 G HN 0.475 nan 8.290 nan 0.000 0.502 211 L N 0.239 121.593 121.223 0.217 0.000 2.395 211 L HA 0.048 4.387 4.340 -0.001 0.000 0.218 211 L C 2.359 179.306 176.870 0.128 0.000 1.130 211 L CA 1.310 56.263 54.840 0.189 0.000 0.826 211 L CB -0.270 41.935 42.059 0.243 0.000 0.941 211 L HN 0.480 nan 8.230 nan 0.000 0.451 212 D N -0.186 120.322 120.400 0.181 0.000 2.355 212 D HA -0.137 4.502 4.640 -0.001 0.000 0.218 212 D C 1.310 177.593 176.300 -0.028 0.000 1.004 212 D CA 0.499 54.480 54.000 -0.030 0.000 0.880 212 D CB -0.061 40.818 40.800 0.131 0.000 0.911 212 D HN 0.214 nan 8.370 nan 0.000 0.528 213 K N -0.012 120.403 120.400 0.025 0.000 2.437 213 K HA 0.155 4.474 4.320 -0.001 0.000 0.198 213 K C 0.405 177.004 176.600 -0.003 0.000 1.024 213 K CA -0.221 56.075 56.287 0.014 0.000 1.148 213 K CB 0.554 33.078 32.500 0.039 0.000 0.860 213 K HN -0.027 nan 8.250 nan 0.000 0.515 214 R N 1.619 122.106 120.500 -0.022 0.000 2.254 214 R HA 0.119 4.458 4.340 -0.001 0.000 0.318 214 R C -0.377 175.897 176.300 -0.044 0.000 1.031 214 R CA -0.426 55.659 56.100 -0.025 0.000 0.905 214 R CB 1.059 31.347 30.300 -0.020 0.000 1.050 214 R HN 0.035 nan 8.270 nan 0.000 0.456 215 E N 1.478 121.660 120.200 -0.030 0.000 2.344 215 E HA 0.290 4.639 4.350 -0.001 0.000 0.270 215 E C 0.315 176.895 176.600 -0.033 0.000 1.021 215 E CA 1.085 57.466 56.400 -0.031 0.000 0.887 215 E CB 0.793 30.481 29.700 -0.020 0.000 0.997 215 E HN 0.753 nan 8.360 nan 0.000 0.429 216 G N 3.398 112.175 108.800 -0.038 0.000 2.685 216 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.387 216 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.387 216 G C -0.821 174.053 174.900 -0.044 0.000 1.324 216 G CA -0.281 44.799 45.100 -0.034 0.000 0.878 216 G HN 0.647 nan 8.290 nan 0.000 0.527 217 E N 0.457 120.637 120.200 -0.034 0.000 2.109 217 E HA 0.519 4.868 4.350 -0.001 0.000 0.278 217 E C -0.188 176.397 176.600 -0.026 0.000 0.954 217 E CA -0.741 55.638 56.400 -0.035 0.000 0.779 217 E CB 0.374 30.060 29.700 -0.024 0.000 1.093 217 E HN 0.376 nan 8.360 nan 0.000 0.401 218 K N 3.342 123.724 120.400 -0.030 0.000 2.318 218 K HA 0.416 4.735 4.320 -0.001 0.000 0.249 218 K C -0.754 175.847 176.600 0.002 0.000 0.942 218 K CA -1.050 55.227 56.287 -0.016 0.000 0.808 218 K CB 1.534 34.022 32.500 -0.020 0.000 1.189 218 K HN 0.474 nan 8.250 nan 0.000 0.428 219 N N 2.352 121.057 118.700 0.009 0.000 2.426 219 N HA 0.382 5.121 4.740 -0.001 0.000 0.275 219 N C -0.386 175.135 175.510 0.018 0.000 1.019 219 N CA -0.283 52.782 53.050 0.024 0.000 0.941 219 N CB 1.255 39.759 38.487 0.028 0.000 1.123 219 N HN 0.399 nan 8.380 nan 0.000 0.486 220 I N 2.250 122.847 120.570 0.045 0.000 2.433 220 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 220 I C -0.410 175.730 176.117 0.038 0.000 1.001 220 I CA -0.754 60.569 61.300 0.038 0.000 1.119 220 I CB 2.121 40.179 38.000 0.097 0.000 1.289 220 I HN 0.159 nan 8.210 nan 0.000 0.438 221 L N 8.101 129.327 121.223 0.005 0.000 2.313 221 L HA 0.588 4.928 4.340 -0.001 0.000 0.283 221 L C -0.939 175.972 176.870 0.068 0.000 1.013 221 L CA -0.555 54.317 54.840 0.053 0.000 0.816 221 L CB 1.735 43.841 42.059 0.078 0.000 1.236 221 L HN 0.277 nan 8.230 nan 0.000 0.419 222 V N 6.621 126.586 119.914 0.085 0.000 2.384 222 V HA 0.334 4.453 4.120 -0.001 0.000 0.287 222 V C -0.524 175.647 176.094 0.129 0.000 1.020 222 V CA -0.509 61.844 62.300 0.089 0.000 0.850 222 V CB 1.471 33.313 31.823 0.033 0.000 0.987 222 V HN 0.633 nan 8.190 nan 0.000 0.436 223 F N 4.450 124.431 119.950 0.052 0.000 2.325 223 F HA 0.551 5.078 4.527 -0.000 0.000 0.369 223 F C -0.202 175.685 175.800 0.145 0.000 1.095 223 F CA -0.372 57.701 58.000 0.122 0.000 1.082 223 F CB 0.907 40.011 39.000 0.173 0.000 1.289 223 F HN 0.491 nan 8.300 nan 0.000 0.462 224 D N 6.880 127.213 120.400 -0.112 0.000 2.464 224 D HA 0.217 4.856 4.640 -0.001 0.000 0.243 224 D C -1.645 174.695 176.300 0.067 0.000 1.104 224 D CA -0.278 53.726 54.000 0.007 0.000 0.883 224 D CB 1.169 41.947 40.800 -0.037 0.000 1.050 224 D HN 0.506 nan 8.370 nan 0.000 0.524 225 L N 4.155 125.477 121.223 0.166 0.000 2.295 225 L HA 0.697 5.036 4.340 -0.001 0.000 0.281 225 L C 0.495 177.458 176.870 0.154 0.000 1.018 225 L CA -0.187 54.775 54.840 0.202 0.000 0.841 225 L CB 1.299 43.477 42.059 0.199 0.000 1.218 225 L HN 0.378 nan 8.230 nan 0.000 0.424 226 G N 2.198 111.068 108.800 0.118 0.000 2.945 226 G HA2 0.420 4.379 3.960 -0.001 0.000 0.156 226 G HA3 0.420 4.379 3.960 -0.001 0.000 0.156 226 G C 0.650 175.603 174.900 0.089 0.000 1.375 226 G CA 0.050 45.210 45.100 0.101 0.000 1.039 226 G HN 0.645 nan 8.290 nan 0.000 0.586 227 G N -0.969 107.901 108.800 0.116 0.000 2.459 227 G HA2 0.301 4.261 3.960 -0.001 0.000 0.213 227 G HA3 0.301 4.261 3.960 -0.001 0.000 0.213 227 G C 1.322 176.252 174.900 0.050 0.000 1.155 227 G CA 1.449 46.621 45.100 0.119 0.000 0.811 227 G HN 0.958 nan 8.290 nan 0.000 0.534 228 G N -0.793 108.040 108.800 0.054 0.000 2.781 228 G HA2 0.373 4.332 3.960 -0.001 0.000 0.208 228 G HA3 0.373 4.332 3.960 -0.001 0.000 0.208 228 G C 0.541 175.431 174.900 -0.017 0.000 1.099 228 G CA 1.101 46.213 45.100 0.020 0.000 0.776 228 G HN 0.756 nan 8.290 nan 0.000 0.532 229 T N -2.498 112.067 114.554 0.017 0.000 2.903 229 T HA 0.634 4.983 4.350 -0.001 0.000 0.299 229 T C -1.809 172.961 174.700 0.116 0.000 1.093 229 T CA -0.880 61.240 62.100 0.033 0.000 1.002 229 T CB 2.548 71.435 68.868 0.033 0.000 1.127 229 T HN 0.057 nan 8.240 nan 0.000 0.488 230 F N 2.198 122.098 119.950 -0.085 0.000 2.403 230 F HA 0.612 5.137 4.527 -0.002 0.000 0.355 230 F C -1.411 174.315 175.800 -0.124 0.000 1.119 230 F CA -1.480 56.441 58.000 -0.131 0.000 1.007 230 F CB 1.101 40.018 39.000 -0.138 0.000 1.194 230 F HN 0.588 nan 8.300 nan 0.000 0.443 231 D N 5.541 125.639 120.400 -0.504 0.000 2.391 231 D HA 0.470 5.110 4.640 -0.001 0.000 0.245 231 D C -0.939 174.938 176.300 -0.706 0.000 1.069 231 D CA -0.123 53.588 54.000 -0.481 0.000 0.831 231 D CB 2.725 43.445 40.800 -0.132 0.000 1.204 231 D HN 0.223 nan 8.370 nan 0.000 0.503 232 V N 1.613 121.141 119.914 -0.644 0.000 2.495 232 V HA 0.562 4.681 4.120 -0.001 0.000 0.298 232 V C -0.103 175.888 176.094 -0.170 0.000 1.031 232 V CA -0.458 61.594 62.300 -0.414 0.000 0.871 232 V CB 1.852 33.446 31.823 -0.383 0.000 0.988 232 V HN 0.499 nan 8.190 nan 0.000 0.432 233 S N 4.547 120.204 115.700 -0.071 0.000 2.538 233 S HA 0.716 5.185 4.470 -0.001 0.000 0.288 233 S C -0.972 173.644 174.600 0.027 0.000 1.108 233 S CA -0.499 57.691 58.200 -0.015 0.000 0.971 233 S CB 1.957 65.147 63.200 -0.016 0.000 1.041 233 S HN 0.645 nan 8.310 nan 0.000 0.483 234 L N 4.316 125.564 121.223 0.042 0.000 2.298 234 L HA 0.668 5.008 4.340 -0.001 0.000 0.284 234 L C -1.418 175.491 176.870 0.066 0.000 1.013 234 L CA -0.267 54.611 54.840 0.063 0.000 0.824 234 L CB 0.331 42.433 42.059 0.072 0.000 1.221 234 L HN 0.636 nan 8.230 nan 0.000 0.418 235 L N 3.255 124.528 121.223 0.082 0.000 2.286 235 L HA 0.739 5.079 4.340 -0.001 0.000 0.265 235 L C -0.217 176.724 176.870 0.118 0.000 1.012 235 L CA -0.861 54.049 54.840 0.116 0.000 0.818 235 L CB 2.032 44.193 42.059 0.171 0.000 1.337 235 L HN 0.450 nan 8.230 nan 0.000 0.438 236 T N 1.329 115.956 114.554 0.122 0.000 2.829 236 T HA 0.556 4.905 4.350 -0.001 0.000 0.280 236 T C -0.757 173.968 174.700 0.041 0.000 0.999 236 T CA -0.285 61.856 62.100 0.070 0.000 0.983 236 T CB 2.217 71.107 68.868 0.037 0.000 0.968 236 T HN 0.344 nan 8.240 nan 0.000 0.446 237 I N 2.700 123.233 120.570 -0.062 0.000 2.354 237 I HA 0.588 4.757 4.170 -0.001 0.000 0.292 237 I C -1.212 174.794 176.117 -0.184 0.000 0.989 237 I CA -0.338 60.789 61.300 -0.289 0.000 1.188 237 I CB 1.153 38.898 38.000 -0.425 0.000 1.342 237 I HN 0.484 nan 8.210 nan 0.000 0.457 238 D N 6.451 126.738 120.400 -0.188 0.000 2.602 238 D HA 0.336 4.975 4.640 -0.001 0.000 0.245 238 D C -0.867 175.362 176.300 -0.117 0.000 1.325 238 D CA -0.076 53.855 54.000 -0.116 0.000 0.952 238 D CB 0.576 41.336 40.800 -0.066 0.000 1.317 238 D HN 0.522 nan 8.370 nan 0.000 0.577 239 N N 3.203 121.841 118.700 -0.103 0.000 2.714 239 N HA -0.163 4.576 4.740 -0.001 0.000 0.253 239 N C 0.944 176.394 175.510 -0.101 0.000 1.024 239 N CA 1.395 54.395 53.050 -0.083 0.000 0.726 239 N CB -1.287 37.168 38.487 -0.054 0.000 0.908 239 N HN 0.952 nan 8.380 nan 0.000 0.542 240 G N -2.778 105.929 108.800 -0.154 0.000 2.162 240 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 240 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 240 G C -0.076 174.693 174.900 -0.218 0.000 0.976 240 G CA 0.407 45.403 45.100 -0.174 0.000 0.655 240 G HN 0.601 nan 8.290 nan 0.000 0.533 241 V N 0.896 120.661 119.914 -0.248 0.000 2.444 241 V HA 0.655 4.774 4.120 -0.001 0.000 0.294 241 V C 0.006 175.969 176.094 -0.219 0.000 1.022 241 V CA -1.004 61.198 62.300 -0.164 0.000 0.850 241 V CB 1.275 33.062 31.823 -0.060 0.000 0.992 241 V HN 0.220 nan 8.190 nan 0.000 0.426 242 F N 3.216 123.171 119.950 0.007 0.000 2.384 242 F HA 0.528 5.054 4.527 -0.002 0.000 0.338 242 F C 0.660 176.465 175.800 0.009 0.000 1.103 242 F CA -0.211 57.795 58.000 0.009 0.000 1.157 242 F CB 1.128 40.134 39.000 0.009 0.000 1.167 242 F HN 0.638 nan 8.300 nan 0.000 0.529 243 E N 1.194 121.514 120.200 0.200 0.000 2.272 243 E HA 0.568 4.917 4.350 -0.001 0.000 0.269 243 E C -1.912 174.758 176.600 0.118 0.000 0.877 243 E CA -0.973 55.502 56.400 0.125 0.000 0.755 243 E CB 1.991 31.736 29.700 0.074 0.000 1.192 243 E HN 0.337 nan 8.360 nan 0.000 0.422 244 V N 4.824 124.789 119.914 0.085 0.000 2.389 244 V HA 0.043 4.162 4.120 -0.001 0.000 0.264 244 V C 0.789 176.918 176.094 0.058 0.000 1.049 244 V CA -0.229 62.109 62.300 0.064 0.000 0.932 244 V CB 0.941 32.789 31.823 0.041 0.000 1.011 244 V HN 0.792 nan 8.190 nan 0.000 0.475 245 V N 4.182 124.130 119.914 0.057 0.000 2.436 245 V HA 0.348 4.467 4.120 -0.001 0.000 0.240 245 V C 0.891 177.012 176.094 0.046 0.000 1.040 245 V CA 1.390 63.720 62.300 0.051 0.000 1.052 245 V CB 0.161 32.015 31.823 0.052 0.000 0.707 245 V HN 0.870 nan 8.190 nan 0.000 0.469 246 A N -0.130 122.717 122.820 0.045 0.000 2.515 246 A HA 0.732 5.052 4.320 -0.001 0.000 0.298 246 A C -0.361 177.241 177.584 0.030 0.000 1.059 246 A CA 0.101 52.161 52.037 0.038 0.000 0.698 246 A CB 1.743 20.767 19.000 0.039 0.000 1.289 246 A HN 0.327 nan 8.150 nan 0.000 0.404 247 T N -0.290 114.277 114.554 0.021 0.000 2.900 247 T HA 0.772 5.121 4.350 -0.001 0.000 0.295 247 T C -0.648 174.026 174.700 -0.044 0.000 1.044 247 T CA -0.725 61.376 62.100 0.000 0.000 0.995 247 T CB 1.894 70.798 68.868 0.059 0.000 1.072 247 T HN 0.739 nan 8.240 nan 0.000 0.473 248 N N -0.267 118.369 118.700 -0.108 0.000 3.439 248 N HA 0.743 5.482 4.740 -0.001 0.000 0.313 248 N C -0.326 175.021 175.510 -0.273 0.000 1.598 248 N CA 0.321 53.283 53.050 -0.147 0.000 0.830 248 N CB 1.701 40.134 38.487 -0.089 0.000 1.849 248 N HN 1.306 nan 8.380 nan 0.000 0.598 249 G N 0.288 108.939 108.800 -0.247 0.000 2.291 249 G HA2 0.075 4.034 3.960 -0.001 0.000 0.249 249 G HA3 0.075 4.034 3.960 -0.001 0.000 0.249 249 G C -2.272 172.594 174.900 -0.056 0.000 1.340 249 G CA -0.381 44.520 45.100 -0.333 0.000 1.017 249 G HN 0.590 nan 8.290 nan 0.000 0.470 250 D N -0.239 120.188 120.400 0.045 0.000 2.616 250 D HA 0.482 5.122 4.640 -0.001 0.000 0.238 250 D C 1.520 177.849 176.300 0.048 0.000 1.354 250 D CA 0.464 54.519 54.000 0.091 0.000 0.970 250 D CB 1.367 42.277 40.800 0.183 0.000 1.369 250 D HN 0.719 nan 8.370 nan 0.000 0.585 251 T N 0.692 115.235 114.554 -0.017 0.000 3.051 251 T HA -0.089 4.261 4.350 -0.001 0.000 0.269 251 T C 0.621 175.108 174.700 -0.356 0.000 1.127 251 T CA 1.035 63.050 62.100 -0.142 0.000 1.107 251 T CB -0.277 68.493 68.868 -0.163 0.000 0.898 251 T HN 0.420 nan 8.240 nan 0.000 0.517 252 H N -0.204 118.859 119.070 -0.011 0.000 2.587 252 H HA 0.628 5.183 4.556 -0.001 0.000 0.245 252 H C -0.991 174.304 175.328 -0.055 0.000 1.238 252 H CA -0.677 55.344 56.048 -0.045 0.000 0.963 252 H CB 0.440 30.145 29.762 -0.095 0.000 1.904 252 H HN 0.205 nan 8.280 nan 0.000 0.584 253 L N 0.638 121.870 121.223 0.015 0.000 2.439 253 L HA 0.777 5.117 4.340 -0.001 0.000 0.270 253 L C -0.224 176.589 176.870 -0.095 0.000 0.972 253 L CA -0.093 54.722 54.840 -0.042 0.000 0.836 253 L CB 1.349 43.416 42.059 0.013 0.000 1.255 253 L HN 0.306 nan 8.230 nan 0.000 0.404 254 G N 1.861 110.494 108.800 -0.279 0.000 2.488 254 G HA2 0.409 4.368 3.960 -0.001 0.000 0.301 254 G HA3 0.409 4.368 3.960 -0.001 0.000 0.301 254 G C 0.254 174.766 174.900 -0.646 0.000 1.339 254 G CA -0.121 44.800 45.100 -0.298 0.000 0.803 254 G HN 0.790 nan 8.290 nan 0.000 0.482 255 G N -0.634 107.971 108.800 -0.324 0.000 2.462 255 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.220 255 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.220 255 G C 1.185 176.041 174.900 -0.074 0.000 1.121 255 G CA 1.568 46.582 45.100 -0.143 0.000 0.758 255 G HN 0.656 nan 8.290 nan 0.000 0.559 256 E N 0.480 120.638 120.200 -0.070 0.000 2.153 256 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 256 E C 1.841 178.422 176.600 -0.033 0.000 0.988 256 E CA 1.023 57.421 56.400 -0.003 0.000 0.811 256 E CB 0.013 29.725 29.700 0.019 0.000 0.746 256 E HN 0.419 nan 8.360 nan 0.000 0.466 257 D N -0.011 120.286 120.400 -0.172 0.000 2.183 257 D HA -0.101 4.539 4.640 -0.001 0.000 0.203 257 D C 1.712 178.015 176.300 0.005 0.000 0.969 257 D CA 0.724 54.648 54.000 -0.126 0.000 0.842 257 D CB -0.077 40.605 40.800 -0.196 0.000 0.957 257 D HN 0.141 nan 8.370 nan 0.000 0.484 258 F N 2.227 122.237 119.950 0.099 0.000 2.102 258 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 258 F C 2.174 178.067 175.800 0.154 0.000 1.105 258 F CA 0.469 58.534 58.000 0.108 0.000 1.239 258 F CB -1.132 38.052 39.000 0.306 0.000 0.991 258 F HN -0.146 nan 8.300 nan 0.000 0.474 259 D N 0.151 120.765 120.400 0.356 0.000 2.126 259 D HA -0.193 4.446 4.640 -0.001 0.000 0.190 259 D C 2.196 178.607 176.300 0.184 0.000 1.001 259 D CA 1.419 55.574 54.000 0.259 0.000 0.841 259 D CB -0.540 40.365 40.800 0.175 0.000 0.949 259 D HN 0.273 nan 8.370 nan 0.000 0.446 260 Q N 0.165 120.041 119.800 0.127 0.000 2.170 260 Q HA -0.085 4.255 4.340 -0.001 0.000 0.203 260 Q C 2.229 178.279 176.000 0.083 0.000 0.976 260 Q CA 0.757 56.615 55.803 0.091 0.000 0.858 260 Q CB -0.168 28.604 28.738 0.056 0.000 0.907 260 Q HN 0.302 nan 8.270 nan 0.000 0.433 261 R N 0.004 120.549 120.500 0.075 0.000 2.081 261 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 261 R C 2.334 178.656 176.300 0.037 0.000 1.131 261 R CA 0.958 57.071 56.100 0.022 0.000 0.960 261 R CB -0.918 29.354 30.300 -0.046 0.000 0.856 261 R HN 0.168 nan 8.270 nan 0.000 0.436 262 V N 1.102 121.079 119.914 0.105 0.000 2.379 262 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 262 V C 2.464 178.706 176.094 0.246 0.000 1.044 262 V CA 1.500 63.901 62.300 0.167 0.000 1.036 262 V CB -0.450 31.570 31.823 0.328 0.000 0.664 262 V HN 0.199 nan 8.190 nan 0.000 0.453 263 M N -0.213 119.520 119.600 0.221 0.000 2.065 263 M HA -0.246 4.233 4.480 -0.001 0.000 0.259 263 M C 2.222 178.622 176.300 0.167 0.000 1.069 263 M CA 2.126 57.548 55.300 0.204 0.000 1.110 263 M CB -0.546 32.133 32.600 0.133 0.000 1.328 263 M HN 0.338 nan 8.290 nan 0.000 0.405 264 E N -0.847 119.422 120.200 0.113 0.000 2.049 264 E HA -0.309 4.040 4.350 -0.001 0.000 0.198 264 E C 1.876 178.522 176.600 0.078 0.000 1.007 264 E CA 2.008 58.458 56.400 0.082 0.000 0.809 264 E CB -0.459 29.273 29.700 0.053 0.000 0.749 264 E HN 0.587 nan 8.360 nan 0.000 0.450 265 H N -0.405 118.626 119.070 -0.065 0.000 2.352 265 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 265 H C 1.594 176.834 175.328 -0.147 0.000 1.097 265 H CA 1.803 57.742 56.048 -0.181 0.000 1.311 265 H CB -0.163 29.379 29.762 -0.367 0.000 1.377 265 H HN 0.085 nan 8.280 nan 0.000 0.504 266 F N -0.257 119.688 119.950 -0.009 0.000 2.335 266 F HA 0.081 4.608 4.527 -0.001 0.000 0.296 266 F C 2.330 178.209 175.800 0.132 0.000 1.091 266 F CA 0.552 58.569 58.000 0.029 0.000 1.399 266 F CB -0.299 38.815 39.000 0.190 0.000 1.067 266 F HN 0.188 nan 8.300 nan 0.000 0.520 267 I N -0.263 120.462 120.570 0.259 0.000 2.315 267 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 267 I C 2.330 178.554 176.117 0.177 0.000 1.117 267 I CA 1.310 62.736 61.300 0.211 0.000 1.404 267 I CB -0.364 37.714 38.000 0.128 0.000 1.071 267 I HN 0.044 nan 8.210 nan 0.000 0.419 268 K N 0.287 120.744 120.400 0.096 0.000 2.031 268 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 268 K C 2.141 178.768 176.600 0.046 0.000 1.049 268 K CA 1.110 57.428 56.287 0.051 0.000 0.939 268 K CB -0.273 32.234 32.500 0.011 0.000 0.717 268 K HN 0.109 nan 8.250 nan 0.000 0.438 269 L N 0.635 121.857 121.223 -0.002 0.000 2.012 269 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 269 L C 2.238 179.182 176.870 0.124 0.000 1.073 269 L CA 1.649 56.496 54.840 0.011 0.000 0.748 269 L CB -0.661 41.355 42.059 -0.071 0.000 0.891 269 L HN 0.147 nan 8.230 nan 0.000 0.431 270 Y N 0.452 120.823 120.300 0.119 0.000 2.102 270 Y HA -0.386 4.163 4.550 -0.001 0.000 0.280 270 Y C 2.743 178.689 175.900 0.077 0.000 1.178 270 Y CA 2.487 60.674 58.100 0.146 0.000 1.146 270 Y CB -0.249 38.392 38.460 0.302 0.000 0.968 270 Y HN 0.235 nan 8.280 nan 0.000 0.504 271 K N 0.094 120.564 120.400 0.116 0.000 2.002 271 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 271 K C 2.493 179.075 176.600 -0.029 0.000 1.048 271 K CA 2.256 58.553 56.287 0.015 0.000 0.930 271 K CB -0.318 32.209 32.500 0.044 0.000 0.714 271 K HN 0.213 nan 8.250 nan 0.000 0.438 272 K N 1.668 122.061 120.400 -0.011 0.000 2.089 272 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 272 K C 1.947 178.516 176.600 -0.052 0.000 1.048 272 K CA 2.197 58.470 56.287 -0.023 0.000 0.926 272 K CB -0.670 31.823 32.500 -0.012 0.000 0.714 272 K HN 0.331 nan 8.250 nan 0.000 0.448 273 K N -0.520 119.830 120.400 -0.084 0.000 2.062 273 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 273 K C 2.364 178.865 176.600 -0.165 0.000 1.051 273 K CA 1.846 58.059 56.287 -0.123 0.000 0.941 273 K CB 0.143 32.557 32.500 -0.144 0.000 0.719 273 K HN 0.694 nan 8.250 nan 0.000 0.440 274 T N -4.270 110.136 114.554 -0.247 0.000 3.003 274 T HA 0.232 4.581 4.350 -0.001 0.000 0.261 274 T C 1.398 176.022 174.700 -0.126 0.000 1.003 274 T CA 0.520 62.475 62.100 -0.242 0.000 0.917 274 T CB 0.910 69.492 68.868 -0.477 0.000 1.084 274 T HN 0.316 nan 8.240 nan 0.000 0.522 275 G N 2.204 110.948 108.800 -0.093 0.000 2.257 275 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.267 275 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.267 275 G C 0.029 174.921 174.900 -0.012 0.000 0.984 275 G CA 0.546 45.625 45.100 -0.036 0.000 0.626 275 G HN 0.700 nan 8.290 nan 0.000 0.540 276 K N 0.890 121.274 120.400 -0.028 0.000 2.205 276 K HA 0.429 4.748 4.320 -0.001 0.000 0.279 276 K C -1.054 175.544 176.600 -0.004 0.000 1.027 276 K CA -0.573 55.730 56.287 0.027 0.000 0.932 276 K CB 1.198 33.772 32.500 0.124 0.000 1.032 276 K HN 0.093 nan 8.250 nan 0.000 0.466 277 D N 3.052 123.428 120.400 -0.040 0.000 2.412 277 D HA 0.070 4.709 4.640 -0.001 0.000 0.224 277 D C 0.582 176.731 176.300 -0.253 0.000 1.093 277 D CA -0.410 53.552 54.000 -0.063 0.000 0.850 277 D CB 1.546 42.342 40.800 -0.006 0.000 1.046 277 D HN 0.147 nan 8.370 nan 0.000 0.507 278 V N 5.306 125.016 119.914 -0.341 0.000 2.809 278 V HA -0.113 4.007 4.120 -0.001 0.000 0.256 278 V C 2.448 178.379 176.094 -0.272 0.000 1.080 278 V CA 1.079 62.992 62.300 -0.645 0.000 1.102 278 V CB -0.327 31.196 31.823 -0.500 0.000 0.705 278 V HN 0.552 nan 8.190 nan 0.000 0.475 279 R N 0.420 120.853 120.500 -0.111 0.000 2.159 279 R HA -0.149 4.190 4.340 -0.001 0.000 0.237 279 R C 1.916 178.222 176.300 0.009 0.000 1.131 279 R CA 0.952 57.037 56.100 -0.025 0.000 0.982 279 R CB -0.294 30.009 30.300 0.005 0.000 0.868 279 R HN 0.532 nan 8.270 nan 0.000 0.453 280 K N 0.631 121.045 120.400 0.023 0.000 2.585 280 K HA -0.099 4.220 4.320 -0.001 0.000 0.194 280 K C -0.002 176.680 176.600 0.138 0.000 1.037 280 K CA 0.508 56.851 56.287 0.094 0.000 0.964 280 K CB -0.091 32.493 32.500 0.141 0.000 0.787 280 K HN 0.052 nan 8.250 nan 0.000 0.488 281 D N -1.436 119.039 120.400 0.125 0.000 2.966 281 D HA 0.128 4.767 4.640 -0.001 0.000 0.222 281 D C 0.195 176.525 176.300 0.051 0.000 1.292 281 D CA -0.188 53.881 54.000 0.116 0.000 0.907 281 D CB 0.690 41.617 40.800 0.211 0.000 1.621 281 D HN -0.012 nan 8.370 nan 0.000 0.557 282 N N 2.588 121.312 118.700 0.040 0.000 2.290 282 N HA -0.068 4.671 4.740 -0.001 0.000 0.179 282 N C 1.672 177.197 175.510 0.026 0.000 1.016 282 N CA 0.912 53.983 53.050 0.034 0.000 0.871 282 N CB -0.340 38.174 38.487 0.046 0.000 0.987 282 N HN 0.421 nan 8.380 nan 0.000 0.431 283 R N -0.057 120.455 120.500 0.019 0.000 2.193 283 R HA 0.041 4.380 4.340 -0.001 0.000 0.229 283 R C 2.495 178.802 176.300 0.011 0.000 1.110 283 R CA 1.172 57.283 56.100 0.017 0.000 0.988 283 R CB -0.197 30.110 30.300 0.013 0.000 0.871 283 R HN 0.565 nan 8.270 nan 0.000 0.458 284 A N 0.200 123.007 122.820 -0.022 0.000 1.898 284 A HA -0.057 4.263 4.320 -0.001 0.000 0.214 284 A C 2.193 179.791 177.584 0.023 0.000 1.183 284 A CA 0.879 52.870 52.037 -0.078 0.000 0.622 284 A CB -0.182 18.609 19.000 -0.348 0.000 0.824 284 A HN 0.121 nan 8.150 nan 0.000 0.444 285 V N 0.259 120.175 119.914 0.004 0.000 2.407 285 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 285 V C 2.629 178.747 176.094 0.039 0.000 1.055 285 V CA 2.230 64.552 62.300 0.035 0.000 1.049 285 V CB -1.114 30.727 31.823 0.030 0.000 0.662 285 V HN 0.747 nan 8.190 nan 0.000 0.455 286 Q N 0.525 120.345 119.800 0.033 0.000 2.046 286 Q HA -0.241 4.099 4.340 -0.001 0.000 0.200 286 Q C 2.343 178.351 176.000 0.012 0.000 0.975 286 Q CA 1.812 57.629 55.803 0.022 0.000 0.836 286 Q CB -0.040 28.713 28.738 0.025 0.000 0.896 286 Q HN 0.644 nan 8.270 nan 0.000 0.428 287 K N 0.173 120.591 120.400 0.030 0.000 2.057 287 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 287 K C 2.105 178.683 176.600 -0.036 0.000 1.049 287 K CA 1.143 57.440 56.287 0.017 0.000 0.931 287 K CB -0.200 32.340 32.500 0.067 0.000 0.714 287 K HN 0.146 nan 8.250 nan 0.000 0.440 288 L N 1.542 122.749 121.223 -0.028 0.000 2.083 288 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 288 L C 2.329 179.142 176.870 -0.095 0.000 1.083 288 L CA 1.609 56.349 54.840 -0.168 0.000 0.752 288 L CB -0.311 41.663 42.059 -0.142 0.000 0.899 288 L HN 0.045 nan 8.230 nan 0.000 0.433 289 R N -0.678 119.806 120.500 -0.026 0.000 2.081 289 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 289 R C 2.544 178.838 176.300 -0.010 0.000 1.131 289 R CA 1.629 57.730 56.100 0.002 0.000 0.960 289 R CB -0.224 30.083 30.300 0.011 0.000 0.856 289 R HN 0.390 nan 8.270 nan 0.000 0.436 290 R N 0.372 120.854 120.500 -0.029 0.000 2.066 290 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 290 R C 1.673 177.951 176.300 -0.037 0.000 1.131 290 R CA 1.743 57.823 56.100 -0.033 0.000 0.955 290 R CB -0.016 30.261 30.300 -0.039 0.000 0.851 290 R HN 0.188 nan 8.270 nan 0.000 0.432 291 E N 0.210 120.370 120.200 -0.067 0.000 2.152 291 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 291 E C 2.078 178.646 176.600 -0.054 0.000 0.983 291 E CA 0.900 57.252 56.400 -0.080 0.000 0.818 291 E CB -0.149 29.465 29.700 -0.143 0.000 0.758 291 E HN 0.229 nan 8.360 nan 0.000 0.467 292 V N 1.530 121.425 119.914 -0.032 0.000 2.427 292 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 292 V C 2.428 178.566 176.094 0.072 0.000 1.051 292 V CA 1.813 64.147 62.300 0.058 0.000 1.048 292 V CB -0.297 31.601 31.823 0.124 0.000 0.666 292 V HN 0.274 nan 8.190 nan 0.000 0.456 293 E N 0.036 120.263 120.200 0.047 0.000 2.046 293 E HA -0.234 4.115 4.350 -0.001 0.000 0.190 293 E C 2.299 178.898 176.600 -0.001 0.000 0.982 293 E CA 1.178 57.605 56.400 0.045 0.000 0.800 293 E CB -0.008 29.723 29.700 0.052 0.000 0.756 293 E HN 0.525 nan 8.360 nan 0.000 0.449 294 K N 0.114 120.505 120.400 -0.015 0.000 2.032 294 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 294 K C 2.114 178.686 176.600 -0.047 0.000 1.048 294 K CA 1.356 57.623 56.287 -0.034 0.000 0.927 294 K CB -0.183 32.298 32.500 -0.032 0.000 0.712 294 K HN 0.133 nan 8.250 nan 0.000 0.441 295 A N 1.601 124.401 122.820 -0.033 0.000 1.902 295 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 295 A C 2.016 179.540 177.584 -0.101 0.000 1.181 295 A CA 1.740 53.756 52.037 -0.034 0.000 0.623 295 A CB -0.439 18.570 19.000 0.015 0.000 0.818 295 A HN 0.274 nan 8.150 nan 0.000 0.443 296 K N -0.296 120.026 120.400 -0.130 0.000 2.044 296 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 296 K C 2.241 178.648 176.600 -0.321 0.000 1.049 296 K CA 1.684 57.752 56.287 -0.364 0.000 0.927 296 K CB -0.225 32.149 32.500 -0.210 0.000 0.713 296 K HN 0.455 nan 8.250 nan 0.000 0.443 297 R N -0.070 120.327 120.500 -0.171 0.000 2.092 297 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 297 R C 2.466 178.685 176.300 -0.135 0.000 1.119 297 R CA 0.953 56.968 56.100 -0.141 0.000 0.970 297 R CB -0.384 29.857 30.300 -0.099 0.000 0.864 297 R HN 0.283 nan 8.270 nan 0.000 0.440 298 A N 1.610 124.361 122.820 -0.116 0.000 1.903 298 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 298 A C 2.031 179.546 177.584 -0.114 0.000 1.191 298 A CA 1.463 53.444 52.037 -0.092 0.000 0.638 298 A CB -0.678 18.282 19.000 -0.066 0.000 0.823 298 A HN 0.232 nan 8.150 nan 0.000 0.451 299 L N -0.106 121.015 121.223 -0.171 0.000 2.610 299 L HA -0.015 4.324 4.340 -0.001 0.000 0.232 299 L C 2.317 179.057 176.870 -0.217 0.000 1.149 299 L CA 0.347 55.069 54.840 -0.195 0.000 0.872 299 L CB -0.181 41.726 42.059 -0.253 0.000 0.992 299 L HN 0.307 nan 8.230 nan 0.000 0.447 300 S N -0.448 115.138 115.700 -0.190 0.000 2.357 300 S HA -0.114 4.356 4.470 -0.001 0.000 0.221 300 S C 2.080 176.605 174.600 -0.125 0.000 1.031 300 S CA 1.415 59.522 58.200 -0.156 0.000 0.982 300 S CB 0.081 63.204 63.200 -0.129 0.000 0.853 300 S HN 0.590 nan 8.310 nan 0.000 0.458 301 S N 1.794 117.435 115.700 -0.099 0.000 2.310 301 S HA 0.063 4.532 4.470 -0.001 0.000 0.201 301 S C 0.872 175.432 174.600 -0.067 0.000 1.032 301 S CA 0.101 58.261 58.200 -0.066 0.000 0.993 301 S CB -0.743 62.432 63.200 -0.042 0.000 0.970 301 S HN 0.408 nan 8.310 nan 0.000 0.446 302 Q N 0.426 120.199 119.800 -0.045 0.000 2.700 302 Q HA 0.181 4.520 4.340 -0.001 0.000 0.232 302 Q C 0.951 176.923 176.000 -0.046 0.000 1.110 302 Q CA 0.331 56.136 55.803 0.004 0.000 1.026 302 Q CB 0.158 28.903 28.738 0.011 0.000 1.311 302 Q HN 0.508 nan 8.270 nan 0.000 0.583 303 H N -0.870 118.198 119.070 -0.004 0.000 2.740 303 H HA 0.182 4.737 4.556 -0.002 0.000 0.265 303 H C -0.173 175.167 175.328 0.020 0.000 0.978 303 H CA 0.339 56.392 56.048 0.008 0.000 1.198 303 H CB 1.109 30.877 29.762 0.011 0.000 1.467 303 H HN 0.445 nan 8.280 nan 0.000 0.511 304 Q N -0.232 119.631 119.800 0.105 0.000 2.456 304 Q HA 0.698 5.038 4.340 -0.001 0.000 0.284 304 Q C -1.403 174.623 176.000 0.044 0.000 1.061 304 Q CA -0.690 55.159 55.803 0.077 0.000 0.799 304 Q CB 3.382 32.166 28.738 0.077 0.000 1.445 304 Q HN 0.262 nan 8.270 nan 0.000 0.411 305 A N -0.125 122.725 122.820 0.049 0.000 2.540 305 A HA 0.909 5.228 4.320 -0.001 0.000 0.297 305 A C -1.269 176.339 177.584 0.041 0.000 1.056 305 A CA -0.284 51.771 52.037 0.030 0.000 0.700 305 A CB 1.195 20.203 19.000 0.014 0.000 1.280 305 A HN 0.672 nan 8.150 nan 0.000 0.398 306 R N 0.877 121.387 120.500 0.018 0.000 2.540 306 R HA 0.818 5.158 4.340 -0.001 0.000 0.287 306 R C -0.975 175.317 176.300 -0.012 0.000 0.980 306 R CA -0.318 55.785 56.100 0.006 0.000 0.966 306 R CB 0.510 30.809 30.300 -0.002 0.000 1.106 306 R HN 0.766 nan 8.270 nan 0.000 0.480 307 I N 2.092 122.644 120.570 -0.030 0.000 2.382 307 I HA 0.315 4.485 4.170 -0.001 0.000 0.286 307 I C -0.203 175.936 176.117 0.036 0.000 1.002 307 I CA -0.223 61.054 61.300 -0.039 0.000 1.135 307 I CB 1.993 39.916 38.000 -0.129 0.000 1.288 307 I HN 0.726 nan 8.210 nan 0.000 0.448 308 E N 7.064 127.272 120.200 0.012 0.000 2.272 308 E HA 0.694 5.044 4.350 -0.001 0.000 0.269 308 E C -1.163 175.442 176.600 0.009 0.000 0.877 308 E CA -0.723 55.702 56.400 0.042 0.000 0.755 308 E CB 3.013 32.718 29.700 0.009 0.000 1.192 308 E HN 0.376 nan 8.360 nan 0.000 0.422 309 I N 1.643 122.232 120.570 0.032 0.000 2.478 309 I HA 0.204 4.373 4.170 -0.001 0.000 0.287 309 I C -0.240 175.938 176.117 0.101 0.000 1.042 309 I CA -0.582 60.727 61.300 0.015 0.000 1.067 309 I CB 2.128 40.072 38.000 -0.093 0.000 1.233 309 I HN 0.407 nan 8.210 nan 0.000 0.431 310 E N 3.832 124.087 120.200 0.091 0.000 2.313 310 E HA 0.245 4.594 4.350 -0.001 0.000 0.276 310 E C 0.086 176.767 176.600 0.134 0.000 1.031 310 E CA -0.002 56.459 56.400 0.102 0.000 0.857 310 E CB 0.907 30.646 29.700 0.065 0.000 1.040 310 E HN 0.681 nan 8.360 nan 0.000 0.408 311 S N 2.844 118.634 115.700 0.150 0.000 3.614 311 S HA -0.230 4.239 4.470 -0.001 0.000 0.360 311 S C 0.427 175.143 174.600 0.193 0.000 1.023 311 S CA 0.459 58.745 58.200 0.144 0.000 1.114 311 S CB -1.256 61.993 63.200 0.083 0.000 0.907 311 S HN 0.686 nan 8.310 nan 0.000 0.470 312 F N 0.843 120.845 119.950 0.086 0.000 2.043 312 F HA 0.038 4.564 4.527 -0.001 0.000 0.297 312 F C 0.681 176.561 175.800 0.134 0.000 1.121 312 F CA 2.072 60.114 58.000 0.070 0.000 1.199 312 F CB -0.012 39.030 39.000 0.070 0.000 0.968 312 F HN 0.535 nan 8.300 nan 0.000 0.478 313 Y N 0.469 120.688 120.300 -0.136 0.000 2.330 313 Y HA 0.314 4.863 4.550 -0.001 0.000 0.324 313 Y C -0.072 175.827 175.900 -0.000 0.000 1.093 313 Y CA -1.447 56.513 58.100 -0.233 0.000 1.103 313 Y CB 0.607 38.831 38.460 -0.393 0.000 1.183 313 Y HN 0.312 nan 8.280 nan 0.000 0.433 314 E N 4.005 123.988 120.200 -0.363 0.000 2.389 314 E HA -0.253 4.097 4.350 -0.001 0.000 0.243 314 E C 1.093 177.670 176.600 -0.039 0.000 1.154 314 E CA 0.971 57.231 56.400 -0.233 0.000 0.723 314 E CB -1.251 28.297 29.700 -0.254 0.000 1.261 314 E HN 1.301 nan 8.360 nan 0.000 0.390 315 G N -0.482 108.316 108.800 -0.004 0.000 2.196 315 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.268 315 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.268 315 G C 0.208 175.173 174.900 0.107 0.000 0.975 315 G CA 0.963 46.092 45.100 0.048 0.000 0.648 315 G HN 0.336 nan 8.290 nan 0.000 0.538 316 E N 1.062 121.365 120.200 0.172 0.000 2.349 316 E HA 0.389 4.738 4.350 -0.001 0.000 0.262 316 E C -0.227 176.558 176.600 0.309 0.000 1.088 316 E CA -0.388 56.156 56.400 0.239 0.000 0.899 316 E CB 0.721 30.608 29.700 0.312 0.000 1.044 316 E HN 0.335 nan 8.360 nan 0.000 0.420 317 D N 0.844 121.405 120.400 0.268 0.000 2.193 317 D HA 0.239 4.878 4.640 -0.001 0.000 0.249 317 D C -0.631 175.851 176.300 0.303 0.000 1.034 317 D CA -0.326 53.825 54.000 0.252 0.000 0.902 317 D CB 0.862 41.745 40.800 0.138 0.000 1.182 317 D HN 0.221 nan 8.370 nan 0.000 0.436 318 F N 1.222 121.191 119.950 0.033 0.000 2.420 318 F HA 0.361 4.887 4.527 -0.001 0.000 0.342 318 F C -0.221 175.478 175.800 -0.168 0.000 1.113 318 F CA -0.368 57.520 58.000 -0.186 0.000 1.059 318 F CB 1.194 39.639 39.000 -0.925 0.000 1.128 318 F HN 0.126 nan 8.300 nan 0.000 0.475 319 S N 6.128 121.465 115.700 -0.604 0.000 2.706 319 S HA 0.498 4.967 4.470 -0.001 0.000 0.270 319 S C -1.611 172.652 174.600 -0.561 0.000 1.163 319 S CA -0.614 57.341 58.200 -0.409 0.000 1.042 319 S CB 0.706 63.807 63.200 -0.165 0.000 1.079 319 S HN 0.719 nan 8.310 nan 0.000 0.474 320 E N 1.926 121.820 120.200 -0.511 0.000 2.433 320 E HA 0.569 4.918 4.350 -0.001 0.000 0.273 320 E C -0.861 175.688 176.600 -0.086 0.000 0.950 320 E CA -0.794 55.431 56.400 -0.292 0.000 0.796 320 E CB 1.974 31.479 29.700 -0.326 0.000 1.330 320 E HN 0.726 nan 8.360 nan 0.000 0.455 321 T N -1.114 113.480 114.554 0.067 0.000 2.856 321 T HA 0.680 5.030 4.350 -0.001 0.000 0.283 321 T C -0.476 174.383 174.700 0.265 0.000 1.008 321 T CA -0.837 61.331 62.100 0.113 0.000 0.997 321 T CB 1.283 70.199 68.868 0.080 0.000 0.992 321 T HN 0.225 nan 8.240 nan 0.000 0.454 322 L N 2.646 124.020 121.223 0.253 0.000 2.362 322 L HA 0.717 5.056 4.340 -0.001 0.000 0.275 322 L C 0.109 177.090 176.870 0.185 0.000 0.998 322 L CA -0.155 54.876 54.840 0.318 0.000 0.820 322 L CB 2.147 44.471 42.059 0.441 0.000 1.270 322 L HN 1.086 nan 8.230 nan 0.000 0.415 323 T N 0.604 115.256 114.554 0.164 0.000 2.929 323 T HA 0.375 4.724 4.350 -0.001 0.000 0.284 323 T C 1.068 175.848 174.700 0.134 0.000 1.014 323 T CA -0.528 61.649 62.100 0.128 0.000 1.051 323 T CB 1.442 70.378 68.868 0.114 0.000 1.028 323 T HN 0.766 nan 8.240 nan 0.000 0.485 324 R N 1.170 121.727 120.500 0.095 0.000 2.119 324 R HA -0.182 4.157 4.340 -0.001 0.000 0.246 324 R C 2.362 178.748 176.300 0.144 0.000 1.146 324 R CA 1.952 58.103 56.100 0.085 0.000 0.962 324 R CB -1.062 29.189 30.300 -0.082 0.000 0.863 324 R HN 0.846 nan 8.270 nan 0.000 0.442 325 A N 1.088 123.975 122.820 0.112 0.000 1.865 325 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 325 A C 2.117 179.726 177.584 0.041 0.000 1.191 325 A CA 1.977 54.063 52.037 0.081 0.000 0.623 325 A CB -0.556 18.489 19.000 0.075 0.000 0.826 325 A HN 0.353 nan 8.150 nan 0.000 0.444 326 K N -1.033 119.386 120.400 0.032 0.000 2.097 326 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 326 K C 1.611 178.165 176.600 -0.077 0.000 1.050 326 K CA 1.516 57.769 56.287 -0.056 0.000 0.938 326 K CB -0.591 31.861 32.500 -0.081 0.000 0.718 326 K HN 0.392 nan 8.250 nan 0.000 0.442 327 F N 1.852 121.761 119.950 -0.069 0.000 2.043 327 F HA -0.222 4.304 4.527 -0.002 0.000 0.297 327 F C 1.752 177.516 175.800 -0.060 0.000 1.121 327 F CA 2.145 60.116 58.000 -0.048 0.000 1.199 327 F CB -0.379 38.631 39.000 0.017 0.000 0.968 327 F HN 0.160 nan 8.300 nan 0.000 0.478 328 E N -0.142 120.073 120.200 0.024 0.000 2.070 328 E HA -0.307 4.042 4.350 -0.001 0.000 0.197 328 E C 2.262 178.715 176.600 -0.244 0.000 1.004 328 E CA 1.687 58.085 56.400 -0.004 0.000 0.805 328 E CB -0.427 29.348 29.700 0.126 0.000 0.744 328 E HN 0.586 nan 8.360 nan 0.000 0.451 329 E N 0.561 120.642 120.200 -0.197 0.000 2.085 329 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 329 E C 2.109 178.519 176.600 -0.317 0.000 0.994 329 E CA 0.766 57.038 56.400 -0.213 0.000 0.801 329 E CB -0.020 29.589 29.700 -0.152 0.000 0.743 329 E HN 0.249 nan 8.360 nan 0.000 0.453 330 L N 0.630 121.612 121.223 -0.400 0.000 2.362 330 L HA -0.112 4.228 4.340 -0.001 0.000 0.219 330 L C 1.580 178.147 176.870 -0.504 0.000 1.134 330 L CA 0.607 55.199 54.840 -0.413 0.000 0.807 330 L CB -0.055 41.751 42.059 -0.421 0.000 0.927 330 L HN 0.117 nan 8.230 nan 0.000 0.447 331 N N -1.877 116.348 118.700 -0.793 0.000 2.143 331 N HA 0.059 4.798 4.740 -0.001 0.000 0.222 331 N C 1.586 176.289 175.510 -1.346 0.000 1.264 331 N CA -0.101 52.258 53.050 -1.151 0.000 0.897 331 N CB 0.568 37.972 38.487 -1.806 0.000 1.092 331 N HN 0.054 nan 8.380 nan 0.000 0.516 332 M N 2.231 121.330 119.600 -0.836 0.000 2.124 332 M HA -0.222 4.257 4.480 -0.001 0.000 0.253 332 M C 1.832 177.965 176.300 -0.277 0.000 1.077 332 M CA 1.741 56.785 55.300 -0.426 0.000 1.085 332 M CB -0.995 31.477 32.600 -0.214 0.000 1.320 332 M HN 0.298 nan 8.290 nan 0.000 0.404 333 D N -0.710 119.538 120.400 -0.254 0.000 2.097 333 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 333 D C 2.158 178.399 176.300 -0.099 0.000 0.989 333 D CA 1.429 55.346 54.000 -0.140 0.000 0.827 333 D CB -0.893 39.837 40.800 -0.115 0.000 0.966 333 D HN 0.421 nan 8.370 nan 0.000 0.456 334 L N -0.777 120.358 121.223 -0.147 0.000 2.093 334 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 334 L C 2.734 179.699 176.870 0.157 0.000 1.085 334 L CA 0.725 55.581 54.840 0.028 0.000 0.755 334 L CB -0.417 41.747 42.059 0.176 0.000 0.904 334 L HN -0.092 nan 8.230 nan 0.000 0.435 335 F N 0.291 120.189 119.950 -0.086 0.000 2.134 335 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 335 F C 2.714 178.468 175.800 -0.077 0.000 1.097 335 F CA 1.071 58.997 58.000 -0.124 0.000 1.264 335 F CB -0.959 37.917 39.000 -0.206 0.000 1.001 335 F HN -0.007 nan 8.300 nan 0.000 0.479 336 R N 0.144 120.717 120.500 0.122 0.000 2.148 336 R HA -0.094 4.245 4.340 -0.001 0.000 0.227 336 R C 2.286 178.607 176.300 0.036 0.000 1.103 336 R CA 1.310 57.445 56.100 0.058 0.000 0.983 336 R CB -0.533 29.785 30.300 0.030 0.000 0.874 336 R HN 0.359 nan 8.270 nan 0.000 0.451 337 S N 0.087 115.806 115.700 0.032 0.000 2.515 337 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 337 S C 1.918 176.522 174.600 0.007 0.000 0.987 337 S CA 1.359 59.572 58.200 0.023 0.000 0.936 337 S CB -0.265 62.948 63.200 0.022 0.000 0.766 337 S HN 0.402 nan 8.310 nan 0.000 0.528 338 T N -0.737 113.786 114.554 -0.051 0.000 2.995 338 T HA 0.105 4.454 4.350 -0.001 0.000 0.269 338 T C 1.755 176.521 174.700 0.111 0.000 1.091 338 T CA 0.577 62.566 62.100 -0.186 0.000 1.128 338 T CB -0.395 68.221 68.868 -0.419 0.000 0.891 338 T HN 0.214 nan 8.240 nan 0.000 0.492 339 M N 1.030 120.636 119.600 0.010 0.000 2.254 339 M HA 0.208 4.687 4.480 -0.001 0.000 0.265 339 M C 2.037 178.276 176.300 -0.101 0.000 1.066 339 M CA 1.089 56.278 55.300 -0.184 0.000 1.123 339 M CB -0.954 31.517 32.600 -0.216 0.000 1.388 339 M HN 0.231 nan 8.290 nan 0.000 0.425 340 K N 0.582 121.000 120.400 0.030 0.000 1.987 340 K HA -0.160 4.159 4.320 -0.001 0.000 0.216 340 K C -0.603 176.044 176.600 0.079 0.000 1.051 340 K CA 1.786 58.112 56.287 0.065 0.000 0.942 340 K CB -1.893 30.649 32.500 0.070 0.000 0.722 340 K HN 0.182 nan 8.250 nan 0.000 0.444 341 P HA -0.129 nan 4.420 nan 0.000 0.221 341 P C 0.897 178.232 177.300 0.058 0.000 1.145 341 P CA 0.899 64.049 63.100 0.084 0.000 0.795 341 P CB 0.101 31.861 31.700 0.100 0.000 0.775 342 V N -0.562 119.392 119.914 0.067 0.000 2.358 342 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 342 V C 2.609 178.778 176.094 0.126 0.000 1.047 342 V CA 1.754 64.090 62.300 0.059 0.000 1.035 342 V CB -1.210 30.525 31.823 -0.147 0.000 0.658 342 V HN 0.091 nan 8.190 nan 0.000 0.452 343 Q N 0.845 120.723 119.800 0.131 0.000 2.079 343 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 343 Q C 2.208 178.287 176.000 0.132 0.000 0.974 343 Q CA 1.826 57.753 55.803 0.207 0.000 0.840 343 Q CB -0.428 28.435 28.738 0.209 0.000 0.898 343 Q HN 0.588 nan 8.270 nan 0.000 0.430 344 K N -1.052 119.404 120.400 0.093 0.000 2.097 344 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 344 K C 1.847 178.485 176.600 0.062 0.000 1.049 344 K CA 1.187 57.513 56.287 0.066 0.000 0.933 344 K CB -0.006 32.521 32.500 0.045 0.000 0.717 344 K HN 0.116 nan 8.250 nan 0.000 0.442 345 V N 1.207 121.163 119.914 0.070 0.000 2.379 345 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 345 V C 2.160 178.311 176.094 0.096 0.000 1.044 345 V CA 1.367 63.708 62.300 0.068 0.000 1.036 345 V CB -0.202 31.656 31.823 0.058 0.000 0.664 345 V HN 0.322 nan 8.190 nan 0.000 0.453 346 L N -0.359 120.946 121.223 0.137 0.000 2.042 346 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 346 L C 2.524 179.455 176.870 0.103 0.000 1.076 346 L CA 1.945 56.873 54.840 0.146 0.000 0.749 346 L CB -0.450 41.730 42.059 0.201 0.000 0.893 346 L HN 0.413 nan 8.230 nan 0.000 0.432 347 E N 0.069 120.324 120.200 0.092 0.000 2.017 347 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 347 E C 1.665 178.298 176.600 0.054 0.000 0.997 347 E CA 1.636 58.077 56.400 0.067 0.000 0.804 347 E CB 0.103 29.840 29.700 0.062 0.000 0.757 347 E HN 0.382 nan 8.360 nan 0.000 0.448 348 D N -0.581 119.850 120.400 0.051 0.000 2.309 348 D HA -0.099 4.541 4.640 -0.001 0.000 0.212 348 D C 1.384 177.709 176.300 0.042 0.000 0.968 348 D CA 1.140 55.165 54.000 0.041 0.000 0.882 348 D CB -0.027 40.794 40.800 0.035 0.000 0.918 348 D HN 0.125 nan 8.370 nan 0.000 0.503 349 S N -0.721 115.009 115.700 0.050 0.000 2.601 349 S HA 0.131 4.600 4.470 -0.001 0.000 0.244 349 S C -0.244 174.385 174.600 0.047 0.000 1.001 349 S CA -0.527 57.702 58.200 0.048 0.000 0.984 349 S CB 0.031 63.264 63.200 0.055 0.000 0.842 349 S HN -0.072 nan 8.310 nan 0.000 0.474 350 D N 0.839 121.267 120.400 0.046 0.000 2.697 350 D HA -0.121 4.518 4.640 -0.001 0.000 0.235 350 D C -0.639 175.689 176.300 0.046 0.000 1.167 350 D CA 0.891 54.915 54.000 0.041 0.000 0.656 350 D CB -1.422 39.398 40.800 0.032 0.000 1.025 350 D HN 0.536 nan 8.370 nan 0.000 0.419 351 L N -1.554 119.705 121.223 0.059 0.000 2.303 351 L HA 0.863 5.202 4.340 -0.001 0.000 0.256 351 L C 0.578 177.494 176.870 0.076 0.000 1.034 351 L CA -1.031 53.849 54.840 0.066 0.000 0.832 351 L CB 1.496 43.602 42.059 0.079 0.000 1.403 351 L HN 0.017 nan 8.230 nan 0.000 0.419 352 K N -0.133 120.313 120.400 0.076 0.000 2.352 352 K HA 0.511 4.830 4.320 -0.001 0.000 0.240 352 K C 0.250 176.920 176.600 0.116 0.000 1.017 352 K CA -0.530 55.801 56.287 0.074 0.000 0.851 352 K CB 1.121 33.646 32.500 0.041 0.000 1.261 352 K HN 0.628 nan 8.250 nan 0.000 0.451 353 K N 0.585 121.050 120.400 0.109 0.000 2.103 353 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 353 K C 2.267 178.983 176.600 0.193 0.000 1.048 353 K CA 1.980 58.397 56.287 0.216 0.000 0.930 353 K CB -0.094 32.419 32.500 0.021 0.000 0.716 353 K HN 0.705 nan 8.250 nan 0.000 0.444 354 S N 1.468 117.224 115.700 0.092 0.000 2.419 354 S HA -0.173 4.296 4.470 -0.001 0.000 0.233 354 S C 1.506 176.135 174.600 0.048 0.000 1.016 354 S CA 1.381 59.617 58.200 0.059 0.000 0.974 354 S CB -0.236 62.982 63.200 0.030 0.000 0.786 354 S HN 0.152 nan 8.310 nan 0.000 0.492 355 D N 1.201 121.637 120.400 0.059 0.000 2.263 355 D HA 0.054 4.693 4.640 -0.001 0.000 0.208 355 D C 0.301 176.621 176.300 0.032 0.000 0.971 355 D CA 0.500 54.527 54.000 0.045 0.000 0.867 355 D CB -0.210 40.622 40.800 0.055 0.000 0.929 355 D HN 0.353 nan 8.370 nan 0.000 0.492 356 I N 2.043 122.632 120.570 0.031 0.000 2.452 356 I HA -0.035 4.134 4.170 -0.001 0.000 0.287 356 I C 1.265 177.334 176.117 -0.081 0.000 1.079 356 I CA -0.005 61.269 61.300 -0.043 0.000 1.387 356 I CB 0.800 38.703 38.000 -0.161 0.000 1.404 356 I HN -0.129 nan 8.210 nan 0.000 0.522 357 D N 4.706 125.068 120.400 -0.064 0.000 2.301 357 D HA 0.039 4.678 4.640 -0.001 0.000 0.206 357 D C 0.205 176.453 176.300 -0.086 0.000 0.979 357 D CA 0.800 54.764 54.000 -0.059 0.000 0.874 357 D CB 1.026 41.807 40.800 -0.032 0.000 0.968 357 D HN 0.517 nan 8.370 nan 0.000 0.510 358 E N 0.484 120.619 120.200 -0.108 0.000 2.321 358 E HA 0.442 4.791 4.350 -0.001 0.000 0.278 358 E C -0.652 175.844 176.600 -0.174 0.000 0.902 358 E CA -0.475 55.851 56.400 -0.123 0.000 0.758 358 E CB 2.960 32.621 29.700 -0.065 0.000 1.213 358 E HN -0.021 nan 8.360 nan 0.000 0.426 359 I N 1.348 121.791 120.570 -0.212 0.000 2.436 359 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 359 I C -0.531 175.487 176.117 -0.165 0.000 1.010 359 I CA -1.061 60.111 61.300 -0.214 0.000 1.098 359 I CB 1.935 39.751 38.000 -0.306 0.000 1.266 359 I HN 0.074 nan 8.210 nan 0.000 0.434 360 V N 7.160 127.024 119.914 -0.082 0.000 2.350 360 V HA 0.389 4.508 4.120 -0.001 0.000 0.285 360 V C 0.026 176.149 176.094 0.048 0.000 1.014 360 V CA -0.536 61.723 62.300 -0.069 0.000 0.831 360 V CB 1.591 33.412 31.823 -0.002 0.000 1.000 360 V HN 0.506 nan 8.190 nan 0.000 0.433 361 L N 5.643 126.886 121.223 0.034 0.000 2.290 361 L HA 0.631 4.970 4.340 -0.001 0.000 0.284 361 L C -0.455 176.510 176.870 0.158 0.000 1.078 361 L CA -0.274 54.648 54.840 0.136 0.000 0.815 361 L CB 1.519 43.623 42.059 0.074 0.000 1.162 361 L HN 0.390 nan 8.230 nan 0.000 0.435 362 V N 1.632 121.664 119.914 0.196 0.000 2.876 362 V HA 0.910 5.029 4.120 -0.001 0.000 0.312 362 V C 0.153 176.330 176.094 0.138 0.000 1.085 362 V CA -0.493 61.891 62.300 0.140 0.000 0.945 362 V CB 1.763 33.644 31.823 0.096 0.000 1.017 362 V HN 0.980 nan 8.190 nan 0.000 0.428 363 G N 2.163 111.021 108.800 0.096 0.000 2.712 363 G HA2 0.217 4.177 3.960 -0.001 0.000 0.686 363 G HA3 0.217 4.177 3.960 -0.001 0.000 0.686 363 G C 0.660 175.607 174.900 0.078 0.000 1.181 363 G CA -0.076 45.076 45.100 0.087 0.000 0.762 363 G HN 1.490 nan 8.290 nan 0.000 0.641 364 G N -0.170 108.657 108.800 0.044 0.000 2.462 364 G HA2 0.053 4.012 3.960 -0.001 0.000 0.220 364 G HA3 0.053 4.012 3.960 -0.001 0.000 0.220 364 G C 1.908 176.836 174.900 0.046 0.000 1.121 364 G CA 1.970 47.073 45.100 0.006 0.000 0.758 364 G HN 1.328 nan 8.290 nan 0.000 0.559 365 S N 0.116 115.883 115.700 0.112 0.000 2.522 365 S HA -0.054 4.415 4.470 -0.001 0.000 0.227 365 S C 2.444 177.115 174.600 0.118 0.000 0.986 365 S CA 1.314 59.617 58.200 0.172 0.000 0.929 365 S CB -0.106 63.286 63.200 0.320 0.000 0.769 365 S HN 0.680 nan 8.310 nan 0.000 0.529 366 T N -0.359 114.268 114.554 0.122 0.000 3.148 366 T HA 0.157 4.506 4.350 -0.001 0.000 0.253 366 T C 1.364 176.073 174.700 0.015 0.000 1.134 366 T CA 0.148 62.303 62.100 0.091 0.000 1.051 366 T CB -0.189 68.777 68.868 0.164 0.000 0.959 366 T HN 0.199 nan 8.240 nan 0.000 0.525 367 R N 0.312 120.814 120.500 0.003 0.000 2.280 367 R HA 0.277 4.617 4.340 -0.001 0.000 0.207 367 R C 0.369 176.630 176.300 -0.065 0.000 1.043 367 R CA 0.264 56.345 56.100 -0.030 0.000 1.006 367 R CB -0.349 29.929 30.300 -0.037 0.000 0.885 367 R HN 0.480 nan 8.270 nan 0.000 0.467 368 I N 2.388 122.910 120.570 -0.080 0.000 2.494 368 I HA 0.000 4.169 4.170 -0.001 0.000 0.289 368 I C -1.546 174.480 176.117 -0.153 0.000 1.106 368 I CA -1.582 59.637 61.300 -0.135 0.000 1.369 368 I CB 0.993 38.870 38.000 -0.204 0.000 1.410 368 I HN -0.161 nan 8.210 nan 0.000 0.523 369 P HA -0.268 nan 4.420 nan 0.000 0.217 369 P C 1.584 178.812 177.300 -0.120 0.000 1.158 369 P CA 1.394 64.430 63.100 -0.106 0.000 0.887 369 P CB 0.198 31.839 31.700 -0.099 0.000 0.792 370 K N -0.606 119.707 120.400 -0.145 0.000 2.097 370 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 370 K C 1.964 178.418 176.600 -0.242 0.000 1.049 370 K CA 1.334 57.526 56.287 -0.158 0.000 0.933 370 K CB -0.991 31.438 32.500 -0.118 0.000 0.717 370 K HN -0.029 nan 8.250 nan 0.000 0.442 371 I N 1.101 121.452 120.570 -0.364 0.000 2.142 371 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 371 I C 2.238 178.214 176.117 -0.235 0.000 1.078 371 I CA 1.570 62.671 61.300 -0.331 0.000 1.343 371 I CB -1.081 36.742 38.000 -0.295 0.000 1.046 371 I HN 0.387 nan 8.210 nan 0.000 0.405 372 Q N -0.002 119.693 119.800 -0.174 0.000 2.112 372 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 372 Q C 2.258 178.193 176.000 -0.108 0.000 0.987 372 Q CA 1.787 57.512 55.803 -0.131 0.000 0.858 372 Q CB -0.218 28.466 28.738 -0.090 0.000 0.905 372 Q HN 0.531 nan 8.270 nan 0.000 0.420 373 Q N 0.624 120.366 119.800 -0.097 0.000 2.046 373 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 373 Q C 2.074 178.039 176.000 -0.057 0.000 0.975 373 Q CA 1.036 56.802 55.803 -0.061 0.000 0.836 373 Q CB -0.069 28.641 28.738 -0.047 0.000 0.896 373 Q HN 0.432 nan 8.270 nan 0.000 0.428 374 L N 0.364 121.535 121.223 -0.086 0.000 2.201 374 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 374 L C 2.417 179.249 176.870 -0.065 0.000 1.105 374 L CA 0.498 55.301 54.840 -0.063 0.000 0.775 374 L CB -0.157 41.857 42.059 -0.074 0.000 0.913 374 L HN 0.140 nan 8.230 nan 0.000 0.440 375 V N -0.002 119.822 119.914 -0.150 0.000 2.283 375 V HA -0.290 3.830 4.120 -0.001 0.000 0.243 375 V C 2.485 178.648 176.094 0.114 0.000 1.039 375 V CA 1.891 64.111 62.300 -0.133 0.000 1.016 375 V CB -0.449 31.150 31.823 -0.373 0.000 0.650 375 V HN 0.437 nan 8.190 nan 0.000 0.449 376 K N 0.276 120.711 120.400 0.059 0.000 2.103 376 K HA -0.277 4.043 4.320 -0.001 0.000 0.207 376 K C 2.192 178.850 176.600 0.097 0.000 1.048 376 K CA 2.147 58.492 56.287 0.097 0.000 0.930 376 K CB -0.185 32.331 32.500 0.026 0.000 0.716 376 K HN 0.586 nan 8.250 nan 0.000 0.444 377 E N -0.370 119.861 120.200 0.051 0.000 2.072 377 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 377 E C 1.758 178.368 176.600 0.016 0.000 0.985 377 E CA 1.007 57.424 56.400 0.028 0.000 0.801 377 E CB -0.204 29.505 29.700 0.016 0.000 0.750 377 E HN 0.429 nan 8.360 nan 0.000 0.452 378 F N -0.226 119.640 119.950 -0.140 0.000 2.333 378 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 378 F C 0.599 176.120 175.800 -0.466 0.000 1.083 378 F CA 0.838 58.654 58.000 -0.307 0.000 1.395 378 F CB 0.194 38.946 39.000 -0.413 0.000 1.056 378 F HN -0.037 nan 8.300 nan 0.000 0.529 379 F N 1.367 121.335 119.950 0.030 0.000 2.923 379 F HA 0.266 4.792 4.527 -0.001 0.000 0.314 379 F C 0.381 176.148 175.800 -0.055 0.000 1.196 379 F CA -0.955 57.030 58.000 -0.026 0.000 1.320 379 F CB -1.375 37.661 39.000 0.060 0.000 0.953 379 F HN -0.048 nan 8.300 nan 0.000 0.505 380 N N 0.227 118.935 118.700 0.013 0.000 2.708 380 N HA -0.257 4.483 4.740 -0.001 0.000 0.251 380 N C 1.266 176.796 175.510 0.033 0.000 1.017 380 N CA 0.375 53.425 53.050 0.000 0.000 0.742 380 N CB -1.131 37.348 38.487 -0.014 0.000 0.943 380 N HN 0.674 nan 8.380 nan 0.000 0.539 381 G N -0.549 108.281 108.800 0.051 0.000 2.159 381 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.256 381 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.256 381 G C 0.076 175.000 174.900 0.041 0.000 0.977 381 G CA 0.460 45.582 45.100 0.037 0.000 0.652 381 G HN 0.626 nan 8.290 nan 0.000 0.531 382 K N 1.041 121.485 120.400 0.074 0.000 2.447 382 K HA 0.214 4.533 4.320 -0.001 0.000 0.281 382 K C 0.405 177.006 176.600 0.002 0.000 1.031 382 K CA -0.111 56.194 56.287 0.029 0.000 1.019 382 K CB 0.290 32.796 32.500 0.010 0.000 0.918 382 K HN 0.186 nan 8.250 nan 0.000 0.476 383 E N 4.759 124.942 120.200 -0.029 0.000 2.383 383 E HA 0.150 4.500 4.350 -0.001 0.000 0.264 383 E C -2.121 174.425 176.600 -0.090 0.000 1.050 383 E CA -1.685 54.685 56.400 -0.049 0.000 0.896 383 E CB 0.937 30.609 29.700 -0.048 0.000 0.982 383 E HN 0.541 nan 8.360 nan 0.000 0.424 384 P HA 0.207 nan 4.420 nan 0.000 0.284 384 P C -0.558 176.609 177.300 -0.222 0.000 1.287 384 P CA -0.660 62.343 63.100 -0.163 0.000 0.824 384 P CB 0.670 32.286 31.700 -0.139 0.000 1.180 385 S N 0.342 115.825 115.700 -0.362 0.000 2.569 385 S HA 0.211 4.680 4.470 -0.001 0.000 0.274 385 S C 0.382 174.693 174.600 -0.481 0.000 1.353 385 S CA -0.071 57.775 58.200 -0.590 0.000 1.023 385 S CB -0.200 62.251 63.200 -1.250 0.000 0.876 385 S HN 0.348 nan 8.310 nan 0.000 0.540 386 R N -0.689 119.646 120.500 -0.275 0.000 2.680 386 R HA 0.561 4.900 4.340 -0.001 0.000 0.269 386 R C 0.413 176.847 176.300 0.225 0.000 1.026 386 R CA -0.422 55.681 56.100 0.005 0.000 0.889 386 R CB 1.599 31.888 30.300 -0.019 0.000 1.241 386 R HN 0.897 nan 8.270 nan 0.000 0.463 387 G N 0.763 109.674 108.800 0.185 0.000 2.380 387 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.197 387 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.197 387 G C -0.184 174.711 174.900 -0.008 0.000 1.001 387 G CA -0.562 44.596 45.100 0.097 0.000 0.668 387 G HN 0.374 nan 8.290 nan 0.000 0.483 388 I N 2.114 122.668 120.570 -0.028 0.000 2.404 388 I HA 0.339 4.508 4.170 -0.001 0.000 0.293 388 I C -0.437 175.656 176.117 -0.039 0.000 0.992 388 I CA -1.149 60.020 61.300 -0.218 0.000 1.149 388 I CB 1.480 39.031 38.000 -0.749 0.000 1.315 388 I HN -0.045 nan 8.210 nan 0.000 0.446 389 N N 8.369 127.046 118.700 -0.038 0.000 2.412 389 N HA 0.007 4.746 4.740 -0.001 0.000 0.258 389 N C -1.546 173.970 175.510 0.011 0.000 1.236 389 N CA -0.959 52.088 53.050 -0.004 0.000 0.882 389 N CB 0.582 39.062 38.487 -0.012 0.000 1.066 389 N HN 0.412 nan 8.380 nan 0.000 0.465 390 P HA -0.097 nan 4.420 nan 0.000 0.221 390 P C 0.288 177.613 177.300 0.043 0.000 1.150 390 P CA 0.994 64.132 63.100 0.064 0.000 0.800 390 P CB 0.294 32.040 31.700 0.076 0.000 0.787 391 D N -0.139 120.270 120.400 0.015 0.000 2.363 391 D HA -0.097 4.542 4.640 -0.001 0.000 0.226 391 D C 1.235 177.540 176.300 0.009 0.000 1.020 391 D CA 0.580 54.581 54.000 0.003 0.000 0.892 391 D CB -0.523 40.251 40.800 -0.044 0.000 0.900 391 D HN 0.309 nan 8.370 nan 0.000 0.531 392 E N -0.307 119.901 120.200 0.013 0.000 2.514 392 E HA 0.295 4.644 4.350 -0.001 0.000 0.215 392 E C 1.817 178.444 176.600 0.044 0.000 0.946 392 E CA 0.247 56.663 56.400 0.027 0.000 1.038 392 E CB 0.479 30.198 29.700 0.031 0.000 1.069 392 E HN 0.235 nan 8.360 nan 0.000 0.503 393 A N 1.180 124.006 122.820 0.010 0.000 1.972 393 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 393 A C 2.356 179.956 177.584 0.027 0.000 1.169 393 A CA 1.035 53.057 52.037 -0.026 0.000 0.635 393 A CB -0.497 18.496 19.000 -0.010 0.000 0.810 393 A HN 0.096 nan 8.150 nan 0.000 0.446 394 V N -0.302 119.626 119.914 0.023 0.000 2.270 394 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 394 V C 3.068 179.171 176.094 0.015 0.000 1.043 394 V CA 1.988 64.290 62.300 0.003 0.000 1.014 394 V CB -1.176 30.635 31.823 -0.020 0.000 0.645 394 V HN 0.605 nan 8.190 nan 0.000 0.447 395 A N -1.315 121.520 122.820 0.025 0.000 1.933 395 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 395 A C 2.135 179.738 177.584 0.032 0.000 1.175 395 A CA 1.953 53.998 52.037 0.013 0.000 0.628 395 A CB -0.769 18.232 19.000 0.002 0.000 0.814 395 A HN 0.619 nan 8.150 nan 0.000 0.444 396 Y N 0.738 121.002 120.300 -0.060 0.000 2.070 396 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 396 Y C 2.568 178.439 175.900 -0.049 0.000 1.148 396 Y CA 1.758 59.820 58.100 -0.064 0.000 1.125 396 Y CB -0.851 37.543 38.460 -0.110 0.000 0.975 396 Y HN 0.248 nan 8.280 nan 0.000 0.492 397 G N -0.544 108.380 108.800 0.207 0.000 2.440 397 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 397 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 397 G C 1.852 176.764 174.900 0.020 0.000 1.154 397 G CA 1.177 46.338 45.100 0.102 0.000 0.767 397 G HN 0.634 nan 8.290 nan 0.000 0.552 398 A N 1.244 124.062 122.820 -0.003 0.000 1.917 398 A HA 0.131 4.450 4.320 -0.001 0.000 0.219 398 A C 2.821 180.385 177.584 -0.032 0.000 1.182 398 A CA 2.591 54.614 52.037 -0.024 0.000 0.633 398 A CB -0.855 18.128 19.000 -0.028 0.000 0.819 398 A HN 0.893 nan 8.150 nan 0.000 0.448 399 A N -0.767 122.024 122.820 -0.049 0.000 1.969 399 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 399 A C 2.203 179.759 177.584 -0.046 0.000 1.169 399 A CA 1.553 53.553 52.037 -0.061 0.000 0.635 399 A CB -0.866 18.061 19.000 -0.122 0.000 0.810 399 A HN 0.393 nan 8.150 nan 0.000 0.445 400 V N 0.491 120.370 119.914 -0.059 0.000 2.252 400 V HA -0.349 3.771 4.120 -0.001 0.000 0.249 400 V C 2.729 178.744 176.094 -0.131 0.000 1.056 400 V CA 2.318 64.574 62.300 -0.074 0.000 1.022 400 V CB -0.879 30.951 31.823 0.012 0.000 0.641 400 V HN 0.635 nan 8.190 nan 0.000 0.445 401 Q N -0.245 119.512 119.800 -0.072 0.000 2.119 401 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 401 Q C 2.466 178.420 176.000 -0.077 0.000 0.972 401 Q CA 1.663 57.424 55.803 -0.069 0.000 0.847 401 Q CB -0.521 28.195 28.738 -0.036 0.000 0.903 401 Q HN 0.659 nan 8.270 nan 0.000 0.433 402 A N 1.490 124.275 122.820 -0.058 0.000 1.940 402 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 402 A C 2.352 179.899 177.584 -0.061 0.000 1.176 402 A CA 1.811 53.825 52.037 -0.037 0.000 0.631 402 A CB -1.136 17.856 19.000 -0.013 0.000 0.814 402 A HN 0.472 nan 8.150 nan 0.000 0.446 403 G N -0.762 107.960 108.800 -0.130 0.000 2.402 403 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 403 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 403 G C 1.482 176.234 174.900 -0.247 0.000 1.162 403 G CA 1.173 46.133 45.100 -0.233 0.000 0.777 403 G HN 0.333 nan 8.290 nan 0.000 0.539 404 V N 0.867 120.635 119.914 -0.243 0.000 2.427 404 V HA -0.059 4.060 4.120 -0.001 0.000 0.248 404 V C 2.809 178.842 176.094 -0.102 0.000 1.051 404 V CA 1.203 63.399 62.300 -0.173 0.000 1.048 404 V CB -0.291 31.448 31.823 -0.141 0.000 0.666 404 V HN 0.331 nan 8.190 nan 0.000 0.456 405 L N -0.560 120.615 121.223 -0.080 0.000 2.291 405 L HA -0.006 4.333 4.340 -0.001 0.000 0.214 405 L C 1.449 178.286 176.870 -0.056 0.000 1.120 405 L CA 0.276 55.084 54.840 -0.054 0.000 0.799 405 L CB -0.310 41.729 42.059 -0.033 0.000 0.925 405 L HN 0.266 nan 8.230 nan 0.000 0.446 406 S N 0.000 115.669 115.700 -0.051 0.000 2.498 406 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 406 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 406 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517