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 3hvh_1_A DATA FIRST_RESID 46 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QGP 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.328 176.300 0.047 0.000 2.045 46 D CA 0.000 54.021 54.000 0.034 0.000 0.868 46 D CB 0.000 40.818 40.800 0.029 0.000 0.688 47 T N 0.527 115.112 114.554 0.052 0.000 2.952 47 T HA 0.364 4.693 4.350 -0.034 0.000 0.286 47 T C 1.179 175.916 174.700 0.062 0.000 1.024 47 T CA -0.774 61.372 62.100 0.077 0.000 1.029 47 T CB 1.972 70.906 68.868 0.111 0.000 1.094 47 T HN 0.440 nan 8.240 nan 0.000 0.515 48 K N 0.280 120.732 120.400 0.087 0.000 2.063 48 K HA -0.194 4.105 4.320 -0.034 0.000 0.208 48 K C 1.771 178.368 176.600 -0.006 0.000 1.048 48 K CA 1.890 58.226 56.287 0.082 0.000 0.928 48 K CB -0.191 32.389 32.500 0.134 0.000 0.713 48 K HN 0.677 nan 8.250 nan 0.000 0.442 49 E N 0.434 120.615 120.200 -0.031 0.000 2.077 49 E HA -0.212 4.118 4.350 -0.034 0.000 0.193 49 E C 1.999 178.511 176.600 -0.148 0.000 0.989 49 E CA 1.240 57.534 56.400 -0.177 0.000 0.800 49 E CB -0.169 29.375 29.700 -0.261 0.000 0.746 49 E HN 0.284 nan 8.360 nan 0.000 0.452 50 Q N 0.808 120.569 119.800 -0.065 0.000 2.124 50 Q HA -0.060 4.260 4.340 -0.034 0.000 0.202 50 Q C 1.860 177.791 176.000 -0.115 0.000 0.977 50 Q CA 1.518 57.279 55.803 -0.070 0.000 0.850 50 Q CB 0.035 28.761 28.738 -0.020 0.000 0.901 50 Q HN 0.147 nan 8.270 nan 0.000 0.429 51 R N -0.480 119.950 120.500 -0.117 0.000 2.096 51 R HA -0.080 4.239 4.340 -0.034 0.000 0.235 51 R C 2.286 178.314 176.300 -0.453 0.000 1.127 51 R CA 1.515 57.505 56.100 -0.184 0.000 0.968 51 R CB -0.394 29.867 30.300 -0.064 0.000 0.861 51 R HN 0.347 nan 8.270 nan 0.000 0.440 52 I N 0.528 120.803 120.570 -0.491 0.000 2.179 52 I HA -0.285 3.865 4.170 -0.034 0.000 0.242 52 I C 2.327 178.240 176.117 -0.340 0.000 1.088 52 I CA 0.845 61.798 61.300 -0.579 0.000 1.357 52 I CB -0.240 37.547 38.000 -0.356 0.000 1.051 52 I HN 0.137 nan 8.210 nan 0.000 0.409 53 L N 1.081 122.150 121.223 -0.256 0.000 2.046 53 L HA -0.210 4.110 4.340 -0.034 0.000 0.208 53 L C 2.620 179.358 176.870 -0.219 0.000 1.077 53 L CA 1.825 56.534 54.840 -0.218 0.000 0.747 53 L CB -0.692 41.267 42.059 -0.167 0.000 0.896 53 L HN 0.093 nan 8.230 nan 0.000 0.432 54 R N -2.064 118.328 120.500 -0.180 0.000 2.096 54 R HA -0.249 4.070 4.340 -0.034 0.000 0.235 54 R C 2.399 178.610 176.300 -0.149 0.000 1.127 54 R CA 1.754 57.769 56.100 -0.141 0.000 0.968 54 R CB -0.622 29.623 30.300 -0.090 0.000 0.861 54 R HN 0.507 nan 8.270 nan 0.000 0.440 55 Y N 0.428 120.551 120.300 -0.295 0.000 2.181 55 Y HA -0.213 4.317 4.550 -0.033 0.000 0.288 55 Y C 1.949 177.722 175.900 -0.212 0.000 1.146 55 Y CA 1.693 59.648 58.100 -0.240 0.000 1.164 55 Y CB -0.128 38.112 38.460 -0.367 0.000 0.982 55 Y HN -0.128 nan 8.280 nan 0.000 0.515 56 V N 0.368 120.173 119.914 -0.182 0.000 2.343 56 V HA -0.344 3.756 4.120 -0.034 0.000 0.247 56 V C 2.148 177.920 176.094 -0.537 0.000 1.051 56 V CA 2.307 64.416 62.300 -0.318 0.000 1.036 56 V CB -0.685 30.921 31.823 -0.362 0.000 0.654 56 V HN 0.445 nan 8.190 nan 0.000 0.451 57 Q N -0.599 118.886 119.800 -0.525 0.000 2.170 57 Q HA -0.242 4.078 4.340 -0.034 0.000 0.203 57 Q C 2.188 178.094 176.000 -0.157 0.000 0.976 57 Q CA 1.508 57.070 55.803 -0.402 0.000 0.858 57 Q CB -0.110 28.502 28.738 -0.211 0.000 0.907 57 Q HN 0.694 nan 8.270 nan 0.000 0.433 58 Q N -0.833 118.836 119.800 -0.217 0.000 2.408 58 Q HA 0.085 4.404 4.340 -0.034 0.000 0.205 58 Q C 0.904 176.766 176.000 -0.230 0.000 0.919 58 Q CA 0.342 56.036 55.803 -0.182 0.000 0.932 58 Q CB 0.605 29.221 28.738 -0.204 0.000 1.058 58 Q HN 0.351 nan 8.270 nan 0.000 0.517 59 N N -0.873 117.635 118.700 -0.319 0.000 2.211 59 N HA 0.182 4.902 4.740 -0.034 0.000 0.216 59 N C -0.273 175.171 175.510 -0.109 0.000 1.240 59 N CA 0.169 53.044 53.050 -0.291 0.000 0.895 59 N CB 1.228 39.352 38.487 -0.606 0.000 1.102 59 N HN -0.003 nan 8.380 nan 0.000 0.498 60 A N 1.072 123.867 122.820 -0.041 0.000 2.261 60 A HA 0.491 4.791 4.320 -0.034 0.000 0.323 60 A C -0.045 177.688 177.584 0.248 0.000 1.107 60 A CA -0.392 51.710 52.037 0.108 0.000 0.883 60 A CB 1.269 20.343 19.000 0.123 0.000 1.251 60 A HN 0.014 nan 8.150 nan 0.000 0.502 61 K N 0.788 121.317 120.400 0.214 0.000 2.240 61 K HA 0.446 4.746 4.320 -0.034 0.000 0.271 61 K C -2.738 173.828 176.600 -0.058 0.000 1.018 61 K CA -2.037 54.303 56.287 0.089 0.000 0.874 61 K CB 0.877 33.392 32.500 0.025 0.000 1.098 61 K HN 0.279 nan 8.250 nan 0.000 0.458 62 P HA -0.025 nan 4.420 nan 0.000 0.262 62 P C 0.285 177.381 177.300 -0.340 0.000 1.182 62 P CA 0.921 63.541 63.100 -0.800 0.000 0.761 62 P CB 0.589 31.840 31.700 -0.749 0.000 0.795 63 G N 1.868 110.514 108.800 -0.256 0.000 2.159 63 G HA2 -0.207 3.733 3.960 -0.034 0.000 0.256 63 G HA3 -0.207 3.733 3.960 -0.034 0.000 0.256 63 G C -0.060 174.801 174.900 -0.065 0.000 0.977 63 G CA 0.062 45.086 45.100 -0.127 0.000 0.652 63 G HN 0.650 nan 8.290 nan 0.000 0.531 64 D N 0.143 120.523 120.400 -0.033 0.000 2.432 64 D HA 0.488 5.108 4.640 -0.034 0.000 0.265 64 D C -1.048 175.269 176.300 0.027 0.000 1.160 64 D CA -1.972 52.027 54.000 -0.002 0.000 0.911 64 D CB 1.362 42.165 40.800 0.006 0.000 1.052 64 D HN 0.079 nan 8.370 nan 0.000 0.508 65 P HA -0.164 nan 4.420 nan 0.000 0.218 65 P C 1.241 178.534 177.300 -0.012 0.000 1.148 65 P CA 1.027 64.125 63.100 -0.003 0.000 0.822 65 P CB 0.461 32.141 31.700 -0.033 0.000 0.784 66 Q N -0.377 119.419 119.800 -0.008 0.000 2.119 66 Q HA -0.121 4.199 4.340 -0.034 0.000 0.201 66 Q C 2.311 178.327 176.000 0.026 0.000 0.972 66 Q CA 1.907 57.708 55.803 -0.004 0.000 0.847 66 Q CB -1.270 27.468 28.738 -0.000 0.000 0.903 66 Q HN 0.034 nan 8.270 nan 0.000 0.433 67 S N -1.299 114.427 115.700 0.043 0.000 2.370 67 S HA -0.139 4.311 4.470 -0.034 0.000 0.226 67 S C 1.797 176.446 174.600 0.083 0.000 1.033 67 S CA 1.436 59.677 58.200 0.068 0.000 1.011 67 S CB -0.403 62.846 63.200 0.082 0.000 0.852 67 S HN 0.323 nan 8.310 nan 0.000 0.457 68 V N 2.024 121.988 119.914 0.084 0.000 2.307 68 V HA -0.139 3.961 4.120 -0.034 0.000 0.245 68 V C 2.391 178.521 176.094 0.060 0.000 1.045 68 V CA 1.885 64.224 62.300 0.065 0.000 1.024 68 V CB -0.716 31.150 31.823 0.072 0.000 0.651 68 V HN 0.471 nan 8.190 nan 0.000 0.449 69 L N -0.363 120.873 121.223 0.022 0.000 2.046 69 L HA -0.216 4.103 4.340 -0.034 0.000 0.208 69 L C 2.574 179.556 176.870 0.186 0.000 1.077 69 L CA 1.775 56.643 54.840 0.046 0.000 0.747 69 L CB -0.699 41.299 42.059 -0.101 0.000 0.896 69 L HN 0.385 nan 8.230 nan 0.000 0.432 70 E N 0.173 120.449 120.200 0.126 0.000 2.051 70 E HA -0.234 4.095 4.350 -0.034 0.000 0.192 70 E C 2.330 179.029 176.600 0.164 0.000 0.991 70 E CA 1.219 57.702 56.400 0.138 0.000 0.799 70 E CB -0.203 29.557 29.700 0.100 0.000 0.748 70 E HN 0.509 nan 8.360 nan 0.000 0.449 71 A N 1.149 124.068 122.820 0.166 0.000 1.902 71 A HA -0.188 4.112 4.320 -0.034 0.000 0.217 71 A C 2.186 179.923 177.584 0.255 0.000 1.181 71 A CA 1.189 53.375 52.037 0.248 0.000 0.623 71 A CB -0.635 18.471 19.000 0.177 0.000 0.818 71 A HN 0.144 nan 8.150 nan 0.000 0.443 72 I N -0.045 120.639 120.570 0.190 0.000 2.179 72 I HA -0.258 3.891 4.170 -0.034 0.000 0.242 72 I C 1.904 178.067 176.117 0.077 0.000 1.088 72 I CA 1.605 62.992 61.300 0.145 0.000 1.357 72 I CB -0.525 37.616 38.000 0.235 0.000 1.051 72 I HN 0.254 nan 8.210 nan 0.000 0.409 73 D N 0.424 120.924 120.400 0.166 0.000 2.144 73 D HA -0.143 4.477 4.640 -0.034 0.000 0.199 73 D C 2.216 178.493 176.300 -0.039 0.000 0.984 73 D CA 1.589 55.662 54.000 0.121 0.000 0.834 73 D CB -0.367 40.602 40.800 0.282 0.000 0.955 73 D HN 0.307 nan 8.370 nan 0.000 0.465 74 T N 0.095 114.663 114.554 0.023 0.000 2.674 74 T HA -0.206 4.124 4.350 -0.034 0.000 0.265 74 T C 1.821 176.403 174.700 -0.196 0.000 1.039 74 T CA 0.998 63.083 62.100 -0.025 0.000 1.150 74 T CB -0.570 68.359 68.868 0.103 0.000 0.864 74 T HN 0.190 nan 8.240 nan 0.000 0.427 75 Y N 0.950 121.008 120.300 -0.403 0.000 2.128 75 Y HA -0.219 4.310 4.550 -0.035 0.000 0.284 75 Y C 2.533 178.160 175.900 -0.455 0.000 1.154 75 Y CA 0.918 58.641 58.100 -0.627 0.000 1.149 75 Y CB -0.588 37.438 38.460 -0.724 0.000 0.976 75 Y HN 0.226 nan 8.280 nan 0.000 0.505 76 C N -0.660 118.390 119.300 -0.417 0.000 2.481 76 C HA -0.049 4.391 4.460 -0.034 0.000 0.275 76 C C 2.492 177.043 174.990 -0.732 0.000 1.419 76 C CA 1.427 60.050 59.018 -0.659 0.000 1.773 76 C CB -1.246 25.875 27.740 -1.030 0.000 1.862 76 C HN 0.612 nan 8.230 nan 0.000 0.530 77 T N 0.032 114.249 114.554 -0.562 0.000 2.894 77 T HA -0.084 4.246 4.350 -0.034 0.000 0.258 77 T C 1.924 176.496 174.700 -0.213 0.000 1.043 77 T CA 1.126 63.054 62.100 -0.287 0.000 1.141 77 T CB -0.120 68.672 68.868 -0.126 0.000 0.873 77 T HN 0.446 nan 8.240 nan 0.000 0.449 78 Q N 0.072 119.705 119.800 -0.279 0.000 2.373 78 Q HA 0.226 4.545 4.340 -0.034 0.000 0.210 78 Q C 1.759 177.571 176.000 -0.314 0.000 0.913 78 Q CA 0.751 56.411 55.803 -0.239 0.000 0.911 78 Q CB 0.278 28.890 28.738 -0.209 0.000 1.040 78 Q HN 0.320 nan 8.270 nan 0.000 0.521 79 K N 0.507 120.591 120.400 -0.527 0.000 2.378 79 K HA 0.269 4.568 4.320 -0.034 0.000 0.222 79 K C 0.069 176.396 176.600 -0.455 0.000 1.178 79 K CA 0.567 56.481 56.287 -0.621 0.000 0.827 79 K CB 0.710 32.467 32.500 -1.238 0.000 1.412 79 K HN 0.061 nan 8.250 nan 0.000 0.443 80 E N 0.084 119.978 120.200 -0.511 0.000 2.287 80 E HA 0.112 4.441 4.350 -0.034 0.000 0.274 80 E C -1.569 174.995 176.600 -0.061 0.000 0.896 80 E CA -0.523 55.783 56.400 -0.155 0.000 0.788 80 E CB 1.683 31.381 29.700 -0.002 0.000 1.244 80 E HN 0.069 nan 8.360 nan 0.000 0.408 81 W N 3.445 124.668 121.300 -0.128 0.000 2.231 81 W HA 0.303 4.941 4.660 -0.036 0.000 0.341 81 W C -0.532 176.000 176.519 0.022 0.000 1.298 81 W CA 0.418 57.721 57.345 -0.070 0.000 1.266 81 W CB 0.528 29.994 29.460 0.009 0.000 1.172 81 W HN 0.547 nan 8.180 nan 0.000 0.568 82 A N 6.469 128.888 122.820 -0.667 0.000 2.587 82 A HA 0.490 4.789 4.320 -0.034 0.000 0.293 82 A C -0.318 176.562 177.584 -1.173 0.000 1.087 82 A CA -0.781 50.910 52.037 -0.577 0.000 0.692 82 A CB 1.240 20.196 19.000 -0.073 0.000 1.291 82 A HN 0.899 nan 8.150 nan 0.000 0.407 83 M N 1.326 120.450 119.600 -0.794 0.000 3.131 83 M HA 0.232 4.692 4.480 -0.034 0.000 0.213 83 M C -0.550 175.571 176.300 -0.298 0.000 1.307 83 M CA -0.205 54.730 55.300 -0.608 0.000 1.263 83 M CB -1.178 31.219 32.600 -0.339 0.000 1.419 83 M HN 0.433 nan 8.290 nan 0.000 0.446 84 N N 1.351 119.903 118.700 -0.247 0.000 2.503 84 N HA 0.053 4.773 4.740 -0.034 0.000 0.267 84 N C 1.624 176.960 175.510 -0.290 0.000 1.214 84 N CA 0.006 52.928 53.050 -0.213 0.000 0.959 84 N CB 1.613 39.818 38.487 -0.470 0.000 1.142 84 N HN 0.384 nan 8.380 nan 0.000 0.455 85 V N -0.689 119.151 119.914 -0.124 0.000 2.594 85 V HA 0.064 4.163 4.120 -0.034 0.000 0.253 85 V C 1.059 177.022 176.094 -0.217 0.000 1.069 85 V CA 1.305 63.580 62.300 -0.041 0.000 1.082 85 V CB -1.540 30.386 31.823 0.172 0.000 0.680 85 V HN 0.953 nan 8.190 nan 0.000 0.469 86 G N -0.119 108.404 108.800 -0.462 0.000 2.795 86 G HA2 -0.285 3.655 3.960 -0.034 0.000 0.664 86 G HA3 -0.285 3.655 3.960 -0.034 0.000 0.664 86 G C -0.113 174.753 174.900 -0.057 0.000 1.381 86 G CA 0.289 45.068 45.100 -0.535 0.000 0.853 86 G HN 0.548 nan 8.290 nan 0.000 0.545 87 D N -0.334 120.065 120.400 -0.003 0.000 2.183 87 D HA 0.235 4.854 4.640 -0.034 0.000 0.203 87 D C 2.641 178.977 176.300 0.059 0.000 0.969 87 D CA 2.390 56.454 54.000 0.107 0.000 0.842 87 D CB -0.209 40.665 40.800 0.124 0.000 0.957 87 D HN 0.911 nan 8.370 nan 0.000 0.484 88 A N 0.520 123.359 122.820 0.031 0.000 1.855 88 A HA -0.140 4.160 4.320 -0.034 0.000 0.215 88 A C 2.098 179.720 177.584 0.063 0.000 1.191 88 A CA 1.322 53.400 52.037 0.069 0.000 0.613 88 A CB -0.396 18.675 19.000 0.120 0.000 0.829 88 A HN 0.124 nan 8.150 nan 0.000 0.442 89 K N -0.698 119.730 120.400 0.046 0.000 2.148 89 K HA -0.050 4.250 4.320 -0.034 0.000 0.204 89 K C 2.047 178.664 176.600 0.028 0.000 1.050 89 K CA 0.835 57.148 56.287 0.043 0.000 0.942 89 K CB -0.365 32.169 32.500 0.056 0.000 0.724 89 K HN 0.474 nan 8.250 nan 0.000 0.446 90 G N 1.272 110.101 108.800 0.048 0.000 2.442 90 G HA2 -0.284 3.656 3.960 -0.034 0.000 0.219 90 G HA3 -0.284 3.656 3.960 -0.034 0.000 0.219 90 G C 1.304 176.198 174.900 -0.010 0.000 1.141 90 G CA 0.510 45.631 45.100 0.036 0.000 0.763 90 G HN 0.317 nan 8.290 nan 0.000 0.554 91 Q N -0.360 119.447 119.800 0.010 0.000 2.167 91 Q HA 0.017 4.337 4.340 -0.034 0.000 0.202 91 Q C 2.577 178.561 176.000 -0.027 0.000 0.970 91 Q CA 0.790 56.592 55.803 -0.003 0.000 0.855 91 Q CB -0.151 28.599 28.738 0.020 0.000 0.911 91 Q HN 0.565 nan 8.270 nan 0.000 0.438 92 I N 0.382 120.932 120.570 -0.033 0.000 2.202 92 I HA -0.298 3.852 4.170 -0.034 0.000 0.242 92 I C 2.565 178.599 176.117 -0.138 0.000 1.091 92 I CA 0.939 62.187 61.300 -0.087 0.000 1.368 92 I CB -0.308 37.642 38.000 -0.083 0.000 1.058 92 I HN 0.312 nan 8.210 nan 0.000 0.410 93 M N 1.081 120.609 119.600 -0.119 0.000 2.089 93 M HA -0.303 4.157 4.480 -0.034 0.000 0.257 93 M C 1.718 177.941 176.300 -0.129 0.000 1.071 93 M CA 2.197 57.404 55.300 -0.155 0.000 1.096 93 M CB -0.315 32.153 32.600 -0.220 0.000 1.330 93 M HN 0.160 nan 8.290 nan 0.000 0.403 94 D N 0.629 120.967 120.400 -0.103 0.000 2.123 94 D HA -0.119 4.501 4.640 -0.034 0.000 0.196 94 D C 2.017 178.281 176.300 -0.061 0.000 0.992 94 D CA 1.839 55.790 54.000 -0.081 0.000 0.833 94 D CB -0.416 40.347 40.800 -0.062 0.000 0.954 94 D HN 0.573 nan 8.370 nan 0.000 0.455 95 A N 0.483 123.266 122.820 -0.062 0.000 1.933 95 A HA -0.119 4.181 4.320 -0.034 0.000 0.218 95 A C 2.514 180.071 177.584 -0.045 0.000 1.175 95 A CA 1.146 53.153 52.037 -0.050 0.000 0.628 95 A CB -0.646 18.325 19.000 -0.048 0.000 0.814 95 A HN 0.153 nan 8.150 nan 0.000 0.444 96 V N 0.130 120.009 119.914 -0.057 0.000 2.358 96 V HA -0.240 3.860 4.120 -0.034 0.000 0.246 96 V C 2.401 178.567 176.094 0.119 0.000 1.047 96 V CA 1.959 64.280 62.300 0.035 0.000 1.035 96 V CB -0.644 31.160 31.823 -0.031 0.000 0.658 96 V HN 0.570 nan 8.190 nan 0.000 0.452 97 I N -0.405 120.184 120.570 0.030 0.000 2.226 97 I HA -0.223 3.926 4.170 -0.034 0.000 0.245 97 I C 2.725 178.862 176.117 0.034 0.000 1.100 97 I CA 1.494 62.816 61.300 0.037 0.000 1.374 97 I CB -0.402 37.580 38.000 -0.031 0.000 1.057 97 I HN 0.208 nan 8.210 nan 0.000 0.413 98 R N 0.421 120.919 120.500 -0.004 0.000 2.115 98 R HA -0.199 4.120 4.340 -0.034 0.000 0.230 98 R C 2.200 178.476 176.300 -0.039 0.000 1.111 98 R CA 1.398 57.486 56.100 -0.020 0.000 0.976 98 R CB -0.299 29.982 30.300 -0.031 0.000 0.870 98 R HN 0.448 nan 8.270 nan 0.000 0.445 99 E N 0.004 120.163 120.200 -0.069 0.000 2.072 99 E HA -0.193 4.136 4.350 -0.034 0.000 0.191 99 E C 1.052 177.475 176.600 -0.294 0.000 0.985 99 E CA 1.219 57.492 56.400 -0.212 0.000 0.801 99 E CB 0.062 29.565 29.700 -0.329 0.000 0.750 99 E HN 0.376 nan 8.360 nan 0.000 0.452 100 Y N -0.008 120.291 120.300 -0.002 0.000 2.503 100 Y HA 0.195 4.725 4.550 -0.034 0.000 0.278 100 Y C 0.990 176.891 175.900 0.002 0.000 1.111 100 Y CA 0.688 58.792 58.100 0.007 0.000 1.270 100 Y CB 0.517 38.985 38.460 0.014 0.000 1.063 100 Y HN -0.128 nan 8.280 nan 0.000 0.548 101 S N 1.523 117.287 115.700 0.107 0.000 3.484 101 S HA -0.117 4.333 4.470 -0.034 0.000 0.384 101 S C -2.514 172.129 174.600 0.070 0.000 0.932 101 S CA -0.434 57.801 58.200 0.059 0.000 1.293 101 S CB -0.839 62.379 63.200 0.029 0.000 0.919 101 S HN 0.231 nan 8.310 nan 0.000 0.540 102 P HA 0.261 nan 4.420 nan 0.000 0.271 102 P C 0.539 177.856 177.300 0.028 0.000 1.216 102 P CA -0.350 62.782 63.100 0.053 0.000 0.771 102 P CB 1.262 32.984 31.700 0.036 0.000 0.864 103 S N 1.329 117.044 115.700 0.025 0.000 2.425 103 S HA 0.026 4.476 4.470 -0.034 0.000 0.225 103 S C 0.680 175.285 174.600 0.007 0.000 1.024 103 S CA 0.542 58.752 58.200 0.015 0.000 0.951 103 S CB -0.260 62.951 63.200 0.018 0.000 0.796 103 S HN 0.430 nan 8.310 nan 0.000 0.498 104 L N 1.645 122.871 121.223 0.006 0.000 2.482 104 L HA 0.558 4.878 4.340 -0.034 0.000 0.269 104 L C -1.413 175.451 176.870 -0.010 0.000 0.967 104 L CA -0.395 54.443 54.840 -0.004 0.000 0.851 104 L CB 1.746 43.804 42.059 -0.001 0.000 1.242 104 L HN -0.152 nan 8.230 nan 0.000 0.404 105 V N 5.222 125.124 119.914 -0.019 0.000 2.555 105 V HA 0.555 4.655 4.120 -0.034 0.000 0.302 105 V C -0.613 175.460 176.094 -0.035 0.000 1.038 105 V CA -0.684 61.604 62.300 -0.021 0.000 0.887 105 V CB 1.827 33.637 31.823 -0.023 0.000 0.991 105 V HN 0.664 nan 8.190 nan 0.000 0.434 106 L N 3.989 125.190 121.223 -0.037 0.000 2.296 106 L HA 0.608 4.928 4.340 -0.034 0.000 0.286 106 L C -0.218 176.623 176.870 -0.048 0.000 1.023 106 L CA 0.113 54.915 54.840 -0.062 0.000 0.812 106 L CB 1.453 43.463 42.059 -0.081 0.000 1.223 106 L HN 0.841 nan 8.230 nan 0.000 0.421 107 E N 5.390 125.558 120.200 -0.052 0.000 2.151 107 E HA 0.433 4.763 4.350 -0.034 0.000 0.275 107 E C -1.639 174.876 176.600 -0.142 0.000 0.936 107 E CA -0.660 55.725 56.400 -0.024 0.000 0.777 107 E CB 1.128 30.863 29.700 0.059 0.000 1.108 107 E HN 0.721 nan 8.360 nan 0.000 0.401 108 L N 4.348 125.400 121.223 -0.285 0.000 2.262 108 L HA 0.574 4.893 4.340 -0.034 0.000 0.288 108 L C 0.253 176.903 176.870 -0.366 0.000 1.035 108 L CA -0.396 54.152 54.840 -0.487 0.000 0.820 108 L CB 1.311 42.767 42.059 -1.005 0.000 1.204 108 L HN 0.877 nan 8.230 nan 0.000 0.424 109 G N 2.283 110.974 108.800 -0.182 0.000 3.322 109 G HA2 0.048 3.988 3.960 -0.034 0.000 0.686 109 G HA3 0.048 3.988 3.960 -0.034 0.000 0.686 109 G C 0.120 175.041 174.900 0.036 0.000 1.015 109 G CA -0.181 44.899 45.100 -0.034 0.000 0.826 109 G HN 0.848 nan 8.290 nan 0.000 0.538 110 A N 3.059 125.927 122.820 0.079 0.000 2.013 110 A HA 0.597 4.897 4.320 -0.034 0.000 0.204 110 A C 1.339 179.030 177.584 0.179 0.000 1.262 110 A CA 1.391 53.494 52.037 0.109 0.000 0.800 110 A CB -0.158 18.880 19.000 0.063 0.000 0.909 110 A HN 2.490 nan 8.150 nan 0.000 0.472 111 Y N -0.857 119.452 120.300 0.016 0.000 2.851 111 Y HA -0.465 4.066 4.550 -0.032 0.000 0.469 111 Y C 1.663 177.484 175.900 -0.132 0.000 1.167 111 Y CA 1.340 59.374 58.100 -0.109 0.000 2.635 111 Y CB -1.487 36.897 38.460 -0.126 0.000 1.196 111 Y HN 0.323 nan 8.280 nan 0.000 0.625 112 C N 1.307 120.303 119.300 -0.507 0.000 2.697 112 C HA 0.515 4.955 4.460 -0.034 0.000 0.267 112 C C 1.735 176.648 174.990 -0.127 0.000 1.278 112 C CA 0.994 59.764 59.018 -0.412 0.000 1.708 112 C CB -0.524 26.896 27.740 -0.533 0.000 1.860 112 C HN 1.493 nan 8.230 nan 0.000 0.589 113 G N -0.520 108.273 108.800 -0.012 0.000 2.176 113 G HA2 -0.355 3.585 3.960 -0.034 0.000 0.232 113 G HA3 -0.355 3.585 3.960 -0.034 0.000 0.232 113 G C 0.481 175.418 174.900 0.062 0.000 0.986 113 G CA 0.386 45.500 45.100 0.024 0.000 0.643 113 G HN 0.460 nan 8.290 nan 0.000 0.522 114 Y N 2.097 122.388 120.300 -0.014 0.000 2.081 114 Y HA -0.118 4.412 4.550 -0.034 0.000 0.280 114 Y C 2.866 178.757 175.900 -0.015 0.000 1.163 114 Y CA 2.973 61.071 58.100 -0.003 0.000 1.135 114 Y CB -0.253 38.221 38.460 0.024 0.000 0.970 114 Y HN 0.278 nan 8.280 nan 0.000 0.498 115 S N 0.128 115.930 115.700 0.170 0.000 2.402 115 S HA -0.163 4.287 4.470 -0.034 0.000 0.229 115 S C 2.174 176.713 174.600 -0.102 0.000 1.021 115 S CA 0.836 59.036 58.200 -0.000 0.000 0.974 115 S CB -0.667 62.584 63.200 0.084 0.000 0.800 115 S HN 0.640 nan 8.310 nan 0.000 0.484 116 A N 1.126 123.923 122.820 -0.038 0.000 1.898 116 A HA -0.021 4.279 4.320 -0.034 0.000 0.216 116 A C 2.314 179.843 177.584 -0.092 0.000 1.181 116 A CA 1.340 53.345 52.037 -0.054 0.000 0.620 116 A CB -0.853 18.136 19.000 -0.019 0.000 0.819 116 A HN 0.336 nan 8.150 nan 0.000 0.442 117 V N 0.121 119.967 119.914 -0.113 0.000 2.295 117 V HA -0.278 3.822 4.120 -0.034 0.000 0.246 117 V C 2.661 178.645 176.094 -0.184 0.000 1.049 117 V CA 2.235 64.453 62.300 -0.136 0.000 1.024 117 V CB -0.823 30.912 31.823 -0.147 0.000 0.648 117 V HN 0.507 nan 8.190 nan 0.000 0.447 118 R N -0.701 119.636 120.500 -0.272 0.000 2.083 118 R HA -0.152 4.167 4.340 -0.034 0.000 0.237 118 R C 2.323 178.509 176.300 -0.190 0.000 1.137 118 R CA 1.894 57.831 56.100 -0.270 0.000 0.951 118 R CB -0.347 29.758 30.300 -0.324 0.000 0.851 118 R HN 0.464 nan 8.270 nan 0.000 0.434 119 M N -0.571 118.917 119.600 -0.186 0.000 2.193 119 M HA -0.027 4.432 4.480 -0.034 0.000 0.265 119 M C 2.506 178.743 176.300 -0.105 0.000 1.071 119 M CA 1.396 56.604 55.300 -0.153 0.000 1.140 119 M CB -0.210 32.289 32.600 -0.169 0.000 1.369 119 M HN 0.182 nan 8.290 nan 0.000 0.423 120 A N 1.385 124.149 122.820 -0.093 0.000 1.972 120 A HA -0.186 4.113 4.320 -0.034 0.000 0.219 120 A C 2.129 179.677 177.584 -0.061 0.000 1.169 120 A CA 1.759 53.756 52.037 -0.067 0.000 0.635 120 A CB -0.840 18.126 19.000 -0.057 0.000 0.810 120 A HN 0.615 nan 8.150 nan 0.000 0.446 121 R N -0.259 120.198 120.500 -0.072 0.000 2.237 121 R HA 0.060 4.379 4.340 -0.034 0.000 0.219 121 R C 1.014 177.282 176.300 -0.053 0.000 1.080 121 R CA 1.501 57.565 56.100 -0.061 0.000 0.995 121 R CB -0.428 29.831 30.300 -0.069 0.000 0.875 121 R HN 0.471 nan 8.270 nan 0.000 0.462 122 L N 1.075 122.263 121.223 -0.058 0.000 2.640 122 L HA 0.293 4.613 4.340 -0.034 0.000 0.230 122 L C 0.467 177.315 176.870 -0.036 0.000 1.123 122 L CA -0.382 54.429 54.840 -0.048 0.000 0.900 122 L CB 0.221 42.246 42.059 -0.055 0.000 1.146 122 L HN 0.076 nan 8.230 nan 0.000 0.484 123 L N 0.867 122.068 121.223 -0.036 0.000 2.426 123 L HA 0.088 4.407 4.340 -0.034 0.000 0.271 123 L C 0.591 177.450 176.870 -0.019 0.000 1.169 123 L CA -0.246 54.579 54.840 -0.025 0.000 0.836 123 L CB 0.334 42.377 42.059 -0.026 0.000 1.112 123 L HN 0.163 nan 8.230 nan 0.000 0.465 124 Q N 2.561 122.354 119.800 -0.012 0.000 2.443 124 Q HA 0.218 4.538 4.340 -0.034 0.000 0.232 124 Q C -2.120 173.874 176.000 -0.010 0.000 1.026 124 Q CA -1.746 54.051 55.803 -0.010 0.000 0.924 124 Q CB 0.011 28.747 28.738 -0.004 0.000 1.256 124 Q HN 0.304 nan 8.270 nan 0.000 0.519 125 P HA -0.040 nan 4.420 nan 0.000 0.262 125 P C 0.571 177.867 177.300 -0.005 0.000 1.182 125 P CA 1.412 64.507 63.100 -0.008 0.000 0.761 125 P CB 0.231 31.926 31.700 -0.008 0.000 0.795 126 G N 1.823 110.620 108.800 -0.005 0.000 2.253 126 G HA2 -0.227 3.712 3.960 -0.034 0.000 0.251 126 G HA3 -0.227 3.712 3.960 -0.034 0.000 0.251 126 G C 0.498 175.397 174.900 -0.001 0.000 0.998 126 G CA 0.081 45.180 45.100 -0.002 0.000 0.621 126 G HN 0.859 nan 8.290 nan 0.000 0.524 127 A N 0.233 123.051 122.820 -0.004 0.000 2.332 127 A HA 0.798 5.098 4.320 -0.034 0.000 0.258 127 A C 0.598 178.177 177.584 -0.009 0.000 1.087 127 A CA 0.231 52.266 52.037 -0.004 0.000 0.802 127 A CB 0.515 19.513 19.000 -0.003 0.000 1.042 127 A HN 0.457 nan 8.150 nan 0.000 0.489 128 R N -0.360 120.133 120.500 -0.011 0.000 2.725 128 R HA 0.547 4.866 4.340 -0.034 0.000 0.277 128 R C -1.889 174.396 176.300 -0.026 0.000 0.987 128 R CA -0.785 55.304 56.100 -0.017 0.000 0.901 128 R CB 1.511 31.804 30.300 -0.012 0.000 1.207 128 R HN 0.615 nan 8.270 nan 0.000 0.463 129 L N 2.442 123.644 121.223 -0.034 0.000 2.341 129 L HA 0.549 4.868 4.340 -0.034 0.000 0.278 129 L C -1.298 175.537 176.870 -0.059 0.000 1.005 129 L CA -0.392 54.422 54.840 -0.044 0.000 0.818 129 L CB 1.372 43.404 42.059 -0.044 0.000 1.259 129 L HN 0.500 nan 8.230 nan 0.000 0.418 130 L N 4.820 125.997 121.223 -0.077 0.000 2.313 130 L HA 0.628 4.948 4.340 -0.034 0.000 0.283 130 L C -0.391 176.417 176.870 -0.103 0.000 1.013 130 L CA -0.381 54.389 54.840 -0.117 0.000 0.816 130 L CB 1.830 43.791 42.059 -0.163 0.000 1.236 130 L HN 0.591 nan 8.230 nan 0.000 0.419 131 T N 3.927 118.422 114.554 -0.099 0.000 2.824 131 T HA 0.582 4.912 4.350 -0.034 0.000 0.282 131 T C -0.277 174.369 174.700 -0.091 0.000 0.993 131 T CA -0.509 61.545 62.100 -0.077 0.000 0.967 131 T CB 1.590 70.433 68.868 -0.042 0.000 0.960 131 T HN 0.399 nan 8.240 nan 0.000 0.441 132 M N 3.091 122.630 119.600 -0.102 0.000 2.205 132 M HA 0.561 5.020 4.480 -0.034 0.000 0.344 132 M C -0.417 175.837 176.300 -0.077 0.000 1.085 132 M CA -0.708 54.532 55.300 -0.101 0.000 1.001 132 M CB 1.500 34.023 32.600 -0.129 0.000 1.626 132 M HN 0.444 nan 8.290 nan 0.000 0.442 133 E N 3.636 123.806 120.200 -0.051 0.000 2.281 133 E HA 0.267 4.597 4.350 -0.034 0.000 0.266 133 E C 0.022 176.599 176.600 -0.038 0.000 0.893 133 E CA -0.409 55.978 56.400 -0.022 0.000 0.798 133 E CB 1.219 30.940 29.700 0.035 0.000 1.245 133 E HN 0.782 nan 8.360 nan 0.000 0.410 134 M N 2.608 122.158 119.600 -0.083 0.000 2.319 134 M HA 0.179 4.638 4.480 -0.034 0.000 0.265 134 M C 0.531 176.780 176.300 -0.085 0.000 1.068 134 M CA 0.678 55.918 55.300 -0.099 0.000 1.118 134 M CB 0.108 32.603 32.600 -0.174 0.000 1.395 134 M HN 0.223 nan 8.290 nan 0.000 0.435 135 N N 2.302 120.949 118.700 -0.089 0.000 2.408 135 N HA 0.196 4.916 4.740 -0.034 0.000 0.257 135 N C -2.182 173.257 175.510 -0.118 0.000 1.064 135 N CA -1.649 51.299 53.050 -0.171 0.000 0.952 135 N CB 1.373 39.617 38.487 -0.404 0.000 1.093 135 N HN -0.036 nan 8.380 nan 0.000 0.490 136 P HA -0.089 nan 4.420 nan 0.000 0.216 136 P C 0.579 177.859 177.300 -0.033 0.000 1.150 136 P CA 1.084 64.156 63.100 -0.047 0.000 0.837 136 P CB 0.427 32.104 31.700 -0.039 0.000 0.786 137 D N -1.418 118.937 120.400 -0.076 0.000 2.117 137 D HA -0.177 4.443 4.640 -0.034 0.000 0.197 137 D C 1.880 178.246 176.300 0.110 0.000 0.987 137 D CA 1.310 55.301 54.000 -0.015 0.000 0.829 137 D CB -0.605 40.166 40.800 -0.049 0.000 0.961 137 D HN 0.198 nan 8.370 nan 0.000 0.460 138 Y N 1.289 121.584 120.300 -0.008 0.000 2.242 138 Y HA 0.018 4.547 4.550 -0.035 0.000 0.291 138 Y C 2.571 178.452 175.900 -0.032 0.000 1.137 138 Y CA -0.047 58.034 58.100 -0.031 0.000 1.181 138 Y CB -1.194 37.279 38.460 0.022 0.000 0.989 138 Y HN -0.092 nan 8.280 nan 0.000 0.527 139 A N 0.262 123.157 122.820 0.124 0.000 1.902 139 A HA -0.111 4.189 4.320 -0.034 0.000 0.217 139 A C 2.552 180.159 177.584 0.038 0.000 1.181 139 A CA 2.014 54.087 52.037 0.060 0.000 0.623 139 A CB -1.087 17.930 19.000 0.028 0.000 0.818 139 A HN 0.362 nan 8.150 nan 0.000 0.443 140 A N -0.121 122.720 122.820 0.036 0.000 1.898 140 A HA -0.047 4.253 4.320 -0.034 0.000 0.216 140 A C 2.111 179.704 177.584 0.015 0.000 1.181 140 A CA 1.436 53.486 52.037 0.022 0.000 0.620 140 A CB -0.591 18.420 19.000 0.018 0.000 0.819 140 A HN 0.500 nan 8.150 nan 0.000 0.442 141 I N -0.558 120.023 120.570 0.019 0.000 2.179 141 I HA -0.240 3.910 4.170 -0.034 0.000 0.242 141 I C 2.618 178.715 176.117 -0.032 0.000 1.088 141 I CA 1.780 63.067 61.300 -0.022 0.000 1.357 141 I CB -0.738 37.229 38.000 -0.055 0.000 1.051 141 I HN 0.239 nan 8.210 nan 0.000 0.409 142 T N -0.205 114.339 114.554 -0.017 0.000 2.684 142 T HA -0.289 4.040 4.350 -0.034 0.000 0.267 142 T C 1.837 176.535 174.700 -0.003 0.000 1.036 142 T CA 1.774 63.866 62.100 -0.014 0.000 1.148 142 T CB -0.266 68.606 68.868 0.006 0.000 0.863 142 T HN 0.272 nan 8.240 nan 0.000 0.436 143 Q N 1.065 120.868 119.800 0.005 0.000 2.084 143 Q HA -0.116 4.204 4.340 -0.034 0.000 0.202 143 Q C 2.244 178.255 176.000 0.018 0.000 0.978 143 Q CA 1.700 57.508 55.803 0.009 0.000 0.844 143 Q CB -0.275 28.469 28.738 0.011 0.000 0.898 143 Q HN 0.585 nan 8.270 nan 0.000 0.426 144 Q N -1.000 118.809 119.800 0.015 0.000 2.119 144 Q HA -0.152 4.167 4.340 -0.034 0.000 0.201 144 Q C 1.992 178.022 176.000 0.050 0.000 0.972 144 Q CA 1.509 57.331 55.803 0.031 0.000 0.847 144 Q CB -0.140 28.605 28.738 0.012 0.000 0.903 144 Q HN 0.375 nan 8.270 nan 0.000 0.433 145 M N 0.414 120.021 119.600 0.011 0.000 2.117 145 M HA -0.141 4.319 4.480 -0.034 0.000 0.262 145 M C 1.705 178.043 176.300 0.063 0.000 1.065 145 M CA 1.567 56.873 55.300 0.010 0.000 1.114 145 M CB -0.094 32.487 32.600 -0.031 0.000 1.361 145 M HN 0.149 nan 8.290 nan 0.000 0.408 146 L N -0.393 120.852 121.223 0.036 0.000 2.056 146 L HA -0.230 4.090 4.340 -0.034 0.000 0.207 146 L C 2.089 178.987 176.870 0.046 0.000 1.078 146 L CA 0.927 55.785 54.840 0.029 0.000 0.749 146 L CB -0.902 41.161 42.059 0.006 0.000 0.901 146 L HN 0.315 nan 8.230 nan 0.000 0.433 147 N N -0.050 118.683 118.700 0.056 0.000 2.084 147 N HA -0.234 4.486 4.740 -0.034 0.000 0.190 147 N C 1.706 177.259 175.510 0.071 0.000 1.030 147 N CA 1.390 54.469 53.050 0.049 0.000 0.849 147 N CB -0.525 37.991 38.487 0.049 0.000 1.012 147 N HN 0.202 nan 8.380 nan 0.000 0.423 148 F N 1.449 121.382 119.950 -0.028 0.000 2.134 148 F HA -0.101 4.406 4.527 -0.034 0.000 0.299 148 F C 2.099 177.880 175.800 -0.031 0.000 1.097 148 F CA 1.319 59.301 58.000 -0.030 0.000 1.264 148 F CB -0.160 38.821 39.000 -0.032 0.000 1.001 148 F HN 0.047 nan 8.300 nan 0.000 0.479 149 A N -0.266 122.671 122.820 0.196 0.000 2.168 149 A HA 0.225 4.524 4.320 -0.034 0.000 0.215 149 A C 1.887 179.468 177.584 -0.004 0.000 1.152 149 A CA 1.018 53.111 52.037 0.094 0.000 0.716 149 A CB -1.425 17.617 19.000 0.069 0.000 0.794 149 A HN 0.990 nan 8.150 nan 0.000 0.465 150 G N -1.631 107.154 108.800 -0.025 0.000 2.136 150 G HA2 -0.223 3.716 3.960 -0.034 0.000 0.242 150 G HA3 -0.223 3.716 3.960 -0.034 0.000 0.242 150 G C 0.485 175.368 174.900 -0.027 0.000 0.989 150 G CA 0.430 45.505 45.100 -0.042 0.000 0.682 150 G HN 0.528 nan 8.290 nan 0.000 0.522 151 L N 0.884 122.097 121.223 -0.016 0.000 2.667 151 L HA 0.131 4.450 4.340 -0.034 0.000 0.232 151 L C 2.738 179.599 176.870 -0.016 0.000 1.138 151 L CA 0.583 55.411 54.840 -0.019 0.000 0.921 151 L CB 0.115 42.161 42.059 -0.023 0.000 1.180 151 L HN 0.441 nan 8.230 nan 0.000 0.487 152 Q N -0.122 119.671 119.800 -0.011 0.000 2.181 152 Q HA -0.239 4.081 4.340 -0.034 0.000 0.205 152 Q C 0.664 176.659 176.000 -0.009 0.000 0.980 152 Q CA 1.721 57.519 55.803 -0.008 0.000 0.862 152 Q CB -0.428 28.308 28.738 -0.004 0.000 0.905 152 Q HN 0.382 nan 8.270 nan 0.000 0.429 153 D N 0.739 121.132 120.400 -0.012 0.000 2.312 153 D HA -0.055 4.564 4.640 -0.034 0.000 0.211 153 D C 1.253 177.547 176.300 -0.010 0.000 0.964 153 D CA 0.721 54.715 54.000 -0.009 0.000 0.877 153 D CB 0.161 40.955 40.800 -0.011 0.000 0.924 153 D HN 0.216 nan 8.370 nan 0.000 0.515 154 K N 0.009 120.400 120.400 -0.015 0.000 2.379 154 K HA 0.150 4.450 4.320 -0.034 0.000 0.194 154 K C 0.324 176.911 176.600 -0.022 0.000 1.031 154 K CA 0.128 56.404 56.287 -0.019 0.000 1.037 154 K CB 1.178 33.664 32.500 -0.024 0.000 0.824 154 K HN 0.024 nan 8.250 nan 0.000 0.516 155 V N 0.946 120.848 119.914 -0.021 0.000 2.876 155 V HA 0.333 4.433 4.120 -0.034 0.000 0.312 155 V C -0.520 175.559 176.094 -0.026 0.000 1.085 155 V CA -0.877 61.406 62.300 -0.028 0.000 0.945 155 V CB 2.268 34.074 31.823 -0.028 0.000 1.017 155 V HN -0.063 nan 8.190 nan 0.000 0.428 156 T N 5.188 119.716 114.554 -0.042 0.000 2.815 156 T HA 0.554 4.883 4.350 -0.034 0.000 0.289 156 T C -0.569 174.091 174.700 -0.067 0.000 1.000 156 T CA -0.274 61.797 62.100 -0.048 0.000 0.958 156 T CB 0.839 69.666 68.868 -0.068 0.000 0.944 156 T HN 0.313 nan 8.240 nan 0.000 0.442 157 I N 4.668 125.213 120.570 -0.042 0.000 2.307 157 I HA 0.332 4.481 4.170 -0.034 0.000 0.289 157 I C -0.090 176.004 176.117 -0.038 0.000 1.021 157 I CA -0.801 60.476 61.300 -0.038 0.000 1.224 157 I CB 0.579 38.571 38.000 -0.015 0.000 1.376 157 I HN 0.519 nan 8.210 nan 0.000 0.470 158 L N 6.462 127.646 121.223 -0.065 0.000 2.272 158 L HA 0.384 4.703 4.340 -0.034 0.000 0.289 158 L C 0.754 177.605 176.870 -0.032 0.000 1.032 158 L CA -0.271 54.539 54.840 -0.051 0.000 0.810 158 L CB 1.054 43.047 42.059 -0.110 0.000 1.205 158 L HN 0.575 nan 8.230 nan 0.000 0.422 159 N N 3.196 121.890 118.700 -0.009 0.000 2.482 159 N HA 0.445 5.165 4.740 -0.034 0.000 0.242 159 N C -0.398 175.105 175.510 -0.011 0.000 1.100 159 N CA -0.044 53.000 53.050 -0.010 0.000 0.946 159 N CB 0.640 39.126 38.487 -0.002 0.000 1.227 159 N HN 0.840 nan 8.380 nan 0.000 0.508 160 G N 0.989 109.774 108.800 -0.025 0.000 2.451 160 G HA2 0.504 4.444 3.960 -0.034 0.000 0.292 160 G HA3 0.504 4.444 3.960 -0.034 0.000 0.292 160 G C -1.723 173.150 174.900 -0.044 0.000 1.427 160 G CA -0.624 44.463 45.100 -0.023 0.000 0.792 160 G HN 0.573 nan 8.290 nan 0.000 0.498 161 A N 0.023 122.820 122.820 -0.037 0.000 2.363 161 A HA 0.593 4.892 4.320 -0.034 0.000 0.270 161 A C 1.744 179.311 177.584 -0.028 0.000 1.121 161 A CA 0.737 52.746 52.037 -0.047 0.000 0.800 161 A CB 0.585 19.569 19.000 -0.027 0.000 1.052 161 A HN 2.001 nan 8.150 nan 0.000 0.493 162 S N 1.584 117.265 115.700 -0.031 0.000 2.374 162 S HA -0.292 4.157 4.470 -0.034 0.000 0.227 162 S C 1.704 176.304 174.600 -0.000 0.000 1.037 162 S CA 1.593 59.775 58.200 -0.030 0.000 1.024 162 S CB -0.482 62.700 63.200 -0.031 0.000 0.861 162 S HN 0.888 nan 8.310 nan 0.000 0.456 163 Q N 1.479 121.293 119.800 0.024 0.000 2.291 163 Q HA -0.132 4.188 4.340 -0.034 0.000 0.205 163 Q C 0.752 176.765 176.000 0.022 0.000 0.970 163 Q CA 1.608 57.429 55.803 0.029 0.000 0.876 163 Q CB -0.594 28.170 28.738 0.043 0.000 0.935 163 Q HN 0.542 nan 8.270 nan 0.000 0.455 164 D N 0.713 121.124 120.400 0.018 0.000 2.216 164 D HA 0.097 4.716 4.640 -0.034 0.000 0.208 164 D C 2.163 178.479 176.300 0.026 0.000 0.960 164 D CA 0.510 54.523 54.000 0.021 0.000 0.861 164 D CB 0.159 40.971 40.800 0.020 0.000 0.985 164 D HN 0.238 nan 8.370 nan 0.000 0.493 165 L N 0.334 121.567 121.223 0.017 0.000 2.202 165 L HA 0.094 4.414 4.340 -0.034 0.000 0.205 165 L C 2.437 179.323 176.870 0.025 0.000 1.083 165 L CA 0.223 55.080 54.840 0.028 0.000 0.790 165 L CB -0.023 42.032 42.059 -0.006 0.000 0.942 165 L HN -0.088 nan 8.230 nan 0.000 0.452 166 I N 0.656 121.227 120.570 0.002 0.000 2.194 166 I HA -0.231 3.918 4.170 -0.034 0.000 0.246 166 I C -0.506 175.623 176.117 0.021 0.000 1.093 166 I CA 1.570 62.868 61.300 -0.002 0.000 1.355 166 I CB -1.113 36.879 38.000 -0.013 0.000 1.046 166 I HN 0.215 nan 8.210 nan 0.000 0.413 167 P HA -0.110 nan 4.420 nan 0.000 0.234 167 P C 1.004 178.330 177.300 0.044 0.000 1.167 167 P CA 1.082 64.200 63.100 0.030 0.000 0.763 167 P CB 0.002 31.717 31.700 0.025 0.000 0.835 168 Q N -1.402 118.439 119.800 0.068 0.000 2.356 168 Q HA 0.163 4.482 4.340 -0.034 0.000 0.205 168 Q C 1.755 177.849 176.000 0.158 0.000 0.901 168 Q CA 0.114 55.974 55.803 0.096 0.000 0.938 168 Q CB -0.165 28.646 28.738 0.122 0.000 1.081 168 Q HN 0.302 nan 8.270 nan 0.000 0.517 169 L N 0.641 121.953 121.223 0.147 0.000 2.083 169 L HA -0.196 4.124 4.340 -0.034 0.000 0.209 169 L C 2.217 179.177 176.870 0.150 0.000 1.083 169 L CA 1.286 56.239 54.840 0.188 0.000 0.752 169 L CB -0.277 41.824 42.059 0.069 0.000 0.899 169 L HN 0.160 nan 8.230 nan 0.000 0.433 170 K N 0.143 120.593 120.400 0.083 0.000 2.025 170 K HA -0.139 4.161 4.320 -0.034 0.000 0.207 170 K C 2.121 178.745 176.600 0.040 0.000 1.049 170 K CA 1.195 57.515 56.287 0.056 0.000 0.933 170 K CB -0.035 32.486 32.500 0.035 0.000 0.714 170 K HN 0.315 nan 8.250 nan 0.000 0.438 171 K N 0.853 121.269 120.400 0.025 0.000 2.098 171 K HA -0.075 4.225 4.320 -0.034 0.000 0.203 171 K C 2.228 178.797 176.600 -0.052 0.000 1.051 171 K CA 0.824 57.106 56.287 -0.008 0.000 0.957 171 K CB 0.052 32.547 32.500 -0.009 0.000 0.738 171 K HN 0.014 nan 8.250 nan 0.000 0.447 172 K N 0.067 120.415 120.400 -0.087 0.000 2.098 172 K HA -0.062 4.237 4.320 -0.034 0.000 0.203 172 K C 1.094 177.426 176.600 -0.446 0.000 1.051 172 K CA 1.093 57.207 56.287 -0.288 0.000 0.957 172 K CB 0.176 32.444 32.500 -0.387 0.000 0.738 172 K HN 0.063 nan 8.250 nan 0.000 0.447 173 Y N 0.530 120.827 120.300 -0.005 0.000 2.458 173 Y HA 0.128 4.658 4.550 -0.033 0.000 0.256 173 Y C -0.109 175.789 175.900 -0.004 0.000 1.159 173 Y CA -0.006 58.091 58.100 -0.005 0.000 1.261 173 Y CB 0.427 38.882 38.460 -0.008 0.000 1.119 173 Y HN 0.199 nan 8.280 nan 0.000 0.524 174 D N -0.030 120.416 120.400 0.077 0.000 2.811 174 D HA -0.171 4.448 4.640 -0.034 0.000 0.231 174 D C -0.716 175.623 176.300 0.066 0.000 1.157 174 D CA 0.325 54.356 54.000 0.052 0.000 0.716 174 D CB -1.006 39.813 40.800 0.031 0.000 1.077 174 D HN -0.003 nan 8.370 nan 0.000 0.428 175 V N 0.617 120.582 119.914 0.085 0.000 2.614 175 V HA 0.181 4.281 4.120 -0.034 0.000 0.291 175 V C 1.331 177.449 176.094 0.040 0.000 1.049 175 V CA 0.317 62.652 62.300 0.058 0.000 1.038 175 V CB 1.658 33.514 31.823 0.055 0.000 0.980 175 V HN 0.225 nan 8.190 nan 0.000 0.481 176 D N 2.694 123.112 120.400 0.031 0.000 2.458 176 D HA 0.070 4.690 4.640 -0.034 0.000 0.252 176 D C 0.793 177.107 176.300 0.023 0.000 1.221 176 D CA 1.242 55.257 54.000 0.026 0.000 0.985 176 D CB 0.358 41.172 40.800 0.024 0.000 1.050 176 D HN 0.713 nan 8.370 nan 0.000 0.411 177 T N -1.430 113.138 114.554 0.022 0.000 2.916 177 T HA 0.633 4.963 4.350 -0.034 0.000 0.292 177 T C -0.143 174.566 174.700 0.015 0.000 1.055 177 T CA -0.930 61.182 62.100 0.019 0.000 1.009 177 T CB 1.197 70.083 68.868 0.030 0.000 1.118 177 T HN 0.078 nan 8.240 nan 0.000 0.497 178 L N 1.972 123.199 121.223 0.007 0.000 2.312 178 L HA 0.386 4.706 4.340 -0.034 0.000 0.281 178 L C 0.735 177.612 176.870 0.011 0.000 1.070 178 L CA -0.826 54.014 54.840 0.001 0.000 0.805 178 L CB 0.833 42.884 42.059 -0.013 0.000 1.174 178 L HN 0.761 nan 8.230 nan 0.000 0.434 179 D N 2.022 122.427 120.400 0.009 0.000 2.213 179 D HA 0.065 4.685 4.640 -0.034 0.000 0.205 179 D C 0.290 176.585 176.300 -0.008 0.000 0.961 179 D CA 1.206 55.214 54.000 0.013 0.000 0.853 179 D CB 0.708 41.521 40.800 0.023 0.000 0.967 179 D HN 0.392 nan 8.370 nan 0.000 0.496 180 M N 0.448 120.041 119.600 -0.011 0.000 2.465 180 M HA 0.310 4.770 4.480 -0.034 0.000 0.284 180 M C -2.305 173.991 176.300 -0.006 0.000 1.212 180 M CA -0.526 54.762 55.300 -0.020 0.000 0.910 180 M CB 2.863 35.448 32.600 -0.026 0.000 1.725 180 M HN -0.398 nan 8.290 nan 0.000 0.477 181 V N 3.798 123.714 119.914 0.003 0.000 2.531 181 V HA 0.522 4.622 4.120 -0.034 0.000 0.301 181 V C -1.405 174.705 176.094 0.026 0.000 1.034 181 V CA -0.588 61.705 62.300 -0.013 0.000 0.865 181 V CB 1.784 33.578 31.823 -0.049 0.000 0.995 181 V HN 0.722 nan 8.190 nan 0.000 0.424 182 F N 6.174 126.037 119.950 -0.145 0.000 2.388 182 F HA 0.740 5.247 4.527 -0.033 0.000 0.358 182 F C -0.705 174.939 175.800 -0.261 0.000 1.122 182 F CA -1.107 56.797 58.000 -0.161 0.000 1.056 182 F CB 1.212 40.143 39.000 -0.115 0.000 1.155 182 F HN 0.297 nan 8.300 nan 0.000 0.461 183 L N 6.294 126.960 121.223 -0.929 0.000 2.265 183 L HA 0.366 4.685 4.340 -0.034 0.000 0.289 183 L C -0.228 175.944 176.870 -1.163 0.000 1.033 183 L CA 0.045 54.226 54.840 -1.097 0.000 0.814 183 L CB 1.193 42.413 42.059 -1.400 0.000 1.203 183 L HN 0.567 nan 8.230 nan 0.000 0.423 184 D N 0.125 120.130 120.400 -0.658 0.000 2.881 184 D HA 0.067 4.687 4.640 -0.034 0.000 0.325 184 D C 0.132 176.495 176.300 0.105 0.000 1.621 184 D CA -0.114 53.741 54.000 -0.241 0.000 0.785 184 D CB 0.259 40.875 40.800 -0.306 0.000 1.233 184 D HN 0.550 nan 8.370 nan 0.000 0.447 185 H N -1.967 117.098 119.070 -0.007 0.000 3.463 185 H HA 0.417 4.953 4.556 -0.034 0.000 0.213 185 H C -0.098 175.361 175.328 0.218 0.000 1.629 185 H CA -0.625 55.430 56.048 0.011 0.000 1.681 185 H CB -0.766 28.919 29.762 -0.129 0.000 1.239 185 H HN -0.126 nan 8.280 nan 0.000 0.948 186 W N 1.796 123.018 121.300 -0.132 0.000 2.264 186 W HA 0.113 4.751 4.660 -0.036 0.000 0.331 186 W C 1.206 177.538 176.519 -0.312 0.000 1.364 186 W CA -0.489 56.742 57.345 -0.191 0.000 1.253 186 W CB 0.119 29.481 29.460 -0.164 0.000 1.215 186 W HN 0.548 nan 8.180 nan 0.000 0.561 187 K N 1.636 121.969 120.400 -0.111 0.000 2.211 187 K HA -0.151 4.149 4.320 -0.034 0.000 0.203 187 K C 1.201 177.574 176.600 -0.379 0.000 1.050 187 K CA 1.445 57.429 56.287 -0.505 0.000 0.945 187 K CB -0.528 31.708 32.500 -0.440 0.000 0.732 187 K HN 0.516 nan 8.250 nan 0.000 0.451 188 D N 0.019 120.315 120.400 -0.173 0.000 2.363 188 D HA -0.101 4.519 4.640 -0.034 0.000 0.226 188 D C 1.122 177.394 176.300 -0.047 0.000 1.020 188 D CA 0.383 54.322 54.000 -0.102 0.000 0.892 188 D CB 0.109 40.858 40.800 -0.085 0.000 0.900 188 D HN -0.056 nan 8.370 nan 0.000 0.531 189 R N -0.655 119.805 120.500 -0.067 0.000 2.362 189 R HA 0.090 4.409 4.340 -0.034 0.000 0.227 189 R C 1.039 177.377 176.300 0.064 0.000 0.905 189 R CA -0.163 55.910 56.100 -0.045 0.000 1.067 189 R CB -0.437 29.774 30.300 -0.147 0.000 1.078 189 R HN 0.206 nan 8.270 nan 0.000 0.516 190 Y N 1.014 121.207 120.300 -0.178 0.000 2.097 190 Y HA -0.202 4.329 4.550 -0.031 0.000 0.282 190 Y C 2.220 178.120 175.900 0.001 0.000 1.152 190 Y CA 0.754 58.753 58.100 -0.169 0.000 1.136 190 Y CB -0.707 37.434 38.460 -0.532 0.000 0.975 190 Y HN -0.036 nan 8.280 nan 0.000 0.498 191 L N 0.547 121.931 121.223 0.268 0.000 2.027 191 L HA -0.026 4.294 4.340 -0.034 0.000 0.206 191 L C -0.768 176.142 176.870 0.066 0.000 1.074 191 L CA 1.744 56.709 54.840 0.209 0.000 0.745 191 L CB -1.851 40.276 42.059 0.113 0.000 0.898 191 L HN -0.020 nan 8.230 nan 0.000 0.433 192 P HA -0.137 nan 4.420 nan 0.000 0.216 192 P C 0.879 178.208 177.300 0.048 0.000 1.153 192 P CA 1.670 64.788 63.100 0.030 0.000 0.858 192 P CB -0.069 31.654 31.700 0.038 0.000 0.789 193 D N -1.804 118.648 120.400 0.086 0.000 2.183 193 D HA -0.069 4.550 4.640 -0.034 0.000 0.203 193 D C 1.851 178.179 176.300 0.046 0.000 0.969 193 D CA 1.162 55.207 54.000 0.075 0.000 0.842 193 D CB -0.880 39.995 40.800 0.125 0.000 0.957 193 D HN 0.126 nan 8.370 nan 0.000 0.484 194 T N 1.058 115.657 114.554 0.075 0.000 2.708 194 T HA -0.068 4.261 4.350 -0.034 0.000 0.266 194 T C 2.182 176.921 174.700 0.066 0.000 1.037 194 T CA 0.624 62.780 62.100 0.094 0.000 1.146 194 T CB -0.213 68.768 68.868 0.187 0.000 0.865 194 T HN 0.135 nan 8.240 nan 0.000 0.435 195 L N 0.302 121.542 121.223 0.029 0.000 2.093 195 L HA -0.029 4.290 4.340 -0.034 0.000 0.208 195 L C 2.422 179.301 176.870 0.016 0.000 1.085 195 L CA 0.647 55.494 54.840 0.011 0.000 0.755 195 L CB -0.520 41.511 42.059 -0.047 0.000 0.904 195 L HN 0.216 nan 8.230 nan 0.000 0.435 196 L N -0.149 121.082 121.223 0.014 0.000 2.056 196 L HA -0.160 4.160 4.340 -0.034 0.000 0.207 196 L C 2.322 179.193 176.870 0.001 0.000 1.078 196 L CA 1.605 56.452 54.840 0.012 0.000 0.749 196 L CB -0.371 41.698 42.059 0.017 0.000 0.901 196 L HN 0.074 nan 8.230 nan 0.000 0.433 197 L N -0.451 120.768 121.223 -0.007 0.000 2.012 197 L HA -0.218 4.102 4.340 -0.034 0.000 0.210 197 L C 2.716 179.554 176.870 -0.053 0.000 1.073 197 L CA 1.649 56.471 54.840 -0.030 0.000 0.748 197 L CB -0.771 41.264 42.059 -0.039 0.000 0.891 197 L HN 0.395 nan 8.230 nan 0.000 0.431 198 E N 0.832 120.995 120.200 -0.062 0.000 2.051 198 E HA -0.279 4.051 4.350 -0.034 0.000 0.192 198 E C 2.145 178.734 176.600 -0.018 0.000 0.991 198 E CA 1.500 57.847 56.400 -0.088 0.000 0.799 198 E CB -0.033 29.633 29.700 -0.058 0.000 0.748 198 E HN 0.348 nan 8.360 nan 0.000 0.449 199 K N 0.056 120.459 120.400 0.006 0.000 2.074 199 K HA -0.139 4.161 4.320 -0.034 0.000 0.209 199 K C 1.992 178.600 176.600 0.014 0.000 1.048 199 K CA 1.654 57.952 56.287 0.018 0.000 0.926 199 K CB -0.208 32.304 32.500 0.019 0.000 0.713 199 K HN 0.207 nan 8.250 nan 0.000 0.444 200 C N 0.448 119.751 119.300 0.005 0.000 2.539 200 C HA 0.191 4.631 4.460 -0.034 0.000 0.271 200 C C 1.232 176.227 174.990 0.007 0.000 1.412 200 C CA 0.372 59.395 59.018 0.008 0.000 1.729 200 C CB -1.136 26.608 27.740 0.007 0.000 1.739 200 C HN 0.799 nan 8.230 nan 0.000 0.570 201 G N 0.709 109.511 108.800 0.003 0.000 2.160 201 G HA2 -0.264 3.676 3.960 -0.034 0.000 0.244 201 G HA3 -0.264 3.676 3.960 -0.034 0.000 0.244 201 G C 0.459 175.360 174.900 0.002 0.000 1.022 201 G CA 0.309 45.415 45.100 0.010 0.000 0.741 201 G HN 0.555 nan 8.290 nan 0.000 0.508 202 L N -0.810 120.401 121.223 -0.020 0.000 2.529 202 L HA 0.394 4.713 4.340 -0.034 0.000 0.223 202 L C 1.409 178.260 176.870 -0.032 0.000 1.113 202 L CA 0.153 54.982 54.840 -0.019 0.000 0.861 202 L CB 0.074 42.120 42.059 -0.022 0.000 1.012 202 L HN 0.237 nan 8.230 nan 0.000 0.461 203 L N 0.677 121.853 121.223 -0.078 0.000 2.325 203 L HA 0.423 4.742 4.340 -0.034 0.000 0.279 203 L C 0.125 177.030 176.870 0.058 0.000 1.054 203 L CA -0.513 54.268 54.840 -0.098 0.000 0.804 203 L CB 1.226 42.998 42.059 -0.477 0.000 1.200 203 L HN 0.174 nan 8.230 nan 0.000 0.436 204 R N 1.060 121.643 120.500 0.138 0.000 2.902 204 R HA 0.520 4.839 4.340 -0.034 0.000 0.258 204 R C -0.908 175.538 176.300 0.243 0.000 1.071 204 R CA -1.134 55.067 56.100 0.169 0.000 1.024 204 R CB 1.066 31.420 30.300 0.090 0.000 1.184 204 R HN 0.306 nan 8.270 nan 0.000 0.492 205 K N 0.417 120.887 120.400 0.116 0.000 2.466 205 K HA 0.078 4.378 4.320 -0.034 0.000 0.278 205 K C 0.589 177.218 176.600 0.048 0.000 1.048 205 K CA 1.496 57.789 56.287 0.011 0.000 1.088 205 K CB 0.415 32.895 32.500 -0.034 0.000 0.884 205 K HN 0.933 nan 8.250 nan 0.000 0.478 206 G N 2.369 111.197 108.800 0.048 0.000 2.213 206 G HA2 -0.254 3.686 3.960 -0.034 0.000 0.236 206 G HA3 -0.254 3.686 3.960 -0.034 0.000 0.236 206 G C 0.269 175.205 174.900 0.061 0.000 0.991 206 G CA -0.048 45.088 45.100 0.060 0.000 0.629 206 G HN 0.583 nan 8.290 nan 0.000 0.517 207 T N 1.515 116.130 114.554 0.103 0.000 2.871 207 T HA 0.370 4.700 4.350 -0.034 0.000 0.296 207 T C 0.643 175.376 174.700 0.055 0.000 0.998 207 T CA 0.417 62.561 62.100 0.073 0.000 1.162 207 T CB 1.814 70.738 68.868 0.093 0.000 0.947 207 T HN 0.540 nan 8.240 nan 0.000 0.536 208 V N 6.246 126.129 119.914 -0.052 0.000 2.368 208 V HA 0.271 4.370 4.120 -0.034 0.000 0.266 208 V C 0.393 176.489 176.094 0.003 0.000 1.045 208 V CA -0.586 61.650 62.300 -0.106 0.000 0.899 208 V CB 0.430 32.014 31.823 -0.398 0.000 1.006 208 V HN 0.676 nan 8.190 nan 0.000 0.470 209 L N 5.942 127.225 121.223 0.100 0.000 2.292 209 L HA 0.557 4.877 4.340 -0.034 0.000 0.284 209 L C -0.508 176.430 176.870 0.113 0.000 1.065 209 L CA -0.517 54.388 54.840 0.109 0.000 0.806 209 L CB 1.389 43.554 42.059 0.177 0.000 1.175 209 L HN 0.443 nan 8.230 nan 0.000 0.431 210 L N 3.633 124.914 121.223 0.096 0.000 2.372 210 L HA 0.698 5.017 4.340 -0.034 0.000 0.274 210 L C -0.460 176.442 176.870 0.053 0.000 0.988 210 L CA -0.155 54.777 54.840 0.152 0.000 0.833 210 L CB 1.526 43.717 42.059 0.220 0.000 1.236 210 L HN 0.651 nan 8.230 nan 0.000 0.410 211 A N 3.439 126.284 122.820 0.042 0.000 2.303 211 A HA 0.603 4.902 4.320 -0.034 0.000 0.320 211 A C -0.764 176.844 177.584 0.039 0.000 1.192 211 A CA -0.599 51.359 52.037 -0.133 0.000 0.821 211 A CB 0.656 19.635 19.000 -0.036 0.000 1.188 211 A HN 0.686 nan 8.150 nan 0.000 0.492 212 D N 1.172 121.530 120.400 -0.070 0.000 2.329 212 D HA 0.272 4.892 4.640 -0.034 0.000 0.246 212 D C 0.332 176.739 176.300 0.179 0.000 1.111 212 D CA 0.688 54.750 54.000 0.102 0.000 0.941 212 D CB 0.227 41.068 40.800 0.068 0.000 1.169 212 D HN 0.642 nan 8.370 nan 0.000 0.441 213 N N -0.010 118.775 118.700 0.142 0.000 2.776 213 N HA -0.208 4.511 4.740 -0.034 0.000 0.249 213 N C 0.822 176.379 175.510 0.078 0.000 1.111 213 N CA 0.599 53.708 53.050 0.097 0.000 0.711 213 N CB -1.410 37.116 38.487 0.065 0.000 1.065 213 N HN 0.248 nan 8.380 nan 0.000 0.556 214 V N -2.951 117.050 119.914 0.146 0.000 3.217 214 V HA 0.010 4.109 4.120 -0.034 0.000 0.264 214 V C 1.575 177.733 176.094 0.107 0.000 1.135 214 V CA 1.082 63.475 62.300 0.155 0.000 1.142 214 V CB -0.228 31.756 31.823 0.269 0.000 0.754 214 V HN 0.357 nan 8.190 nan 0.000 0.484 215 I N 0.010 120.639 120.570 0.098 0.000 2.899 215 I HA 0.345 4.494 4.170 -0.034 0.000 0.257 215 I C 0.843 176.976 176.117 0.025 0.000 1.115 215 I CA 1.064 62.396 61.300 0.054 0.000 1.451 215 I CB 0.733 38.771 38.000 0.063 0.000 1.251 215 I HN 0.292 nan 8.210 nan 0.000 0.456 216 V N 2.990 122.924 119.914 0.034 0.000 2.569 216 V HA 0.386 4.486 4.120 -0.034 0.000 0.301 216 V C -2.121 173.991 176.094 0.031 0.000 1.044 216 V CA -1.443 60.869 62.300 0.020 0.000 0.874 216 V CB 2.364 34.202 31.823 0.024 0.000 1.002 216 V HN -0.095 nan 8.190 nan 0.000 0.424 217 P HA 0.217 nan 4.420 nan 0.000 0.226 217 P C 0.602 177.875 177.300 -0.044 0.000 1.153 217 P CA 1.591 64.675 63.100 -0.026 0.000 0.777 217 P CB -0.195 31.481 31.700 -0.041 0.000 0.794 218 G N -0.812 107.959 108.800 -0.048 0.000 2.663 218 G HA2 0.060 4.000 3.960 -0.034 0.000 0.686 218 G HA3 0.060 4.000 3.960 -0.034 0.000 0.686 218 G C -0.341 174.485 174.900 -0.123 0.000 1.246 218 G CA -0.343 44.725 45.100 -0.053 0.000 0.795 218 G HN 0.218 nan 8.290 nan 0.000 0.627 219 T N -0.942 113.555 114.554 -0.094 0.000 3.583 219 T HA 0.636 4.966 4.350 -0.034 0.000 0.266 219 T C -1.395 173.316 174.700 0.019 0.000 1.296 219 T CA -0.414 61.605 62.100 -0.136 0.000 1.668 219 T CB 2.026 70.735 68.868 -0.266 0.000 0.832 219 T HN 0.383 nan 8.240 nan 0.000 0.649 220 P HA -0.068 nan 4.420 nan 0.000 0.217 220 P C 1.439 178.768 177.300 0.049 0.000 1.151 220 P CA 1.235 64.347 63.100 0.021 0.000 0.828 220 P CB 0.189 31.886 31.700 -0.005 0.000 0.788 221 D N -0.227 120.205 120.400 0.055 0.000 2.097 221 D HA -0.218 4.402 4.640 -0.034 0.000 0.197 221 D C 2.000 178.380 176.300 0.135 0.000 0.984 221 D CA 0.963 55.009 54.000 0.077 0.000 0.826 221 D CB -1.473 39.357 40.800 0.050 0.000 0.973 221 D HN 0.149 nan 8.370 nan 0.000 0.460 222 F N 0.825 120.791 119.950 0.027 0.000 2.095 222 F HA -0.137 4.367 4.527 -0.038 0.000 0.298 222 F C 2.220 178.071 175.800 0.085 0.000 1.104 222 F CA 1.106 59.147 58.000 0.068 0.000 1.232 222 F CB -0.351 38.709 39.000 0.099 0.000 0.987 222 F HN -0.004 nan 8.300 nan 0.000 0.475 223 L N 0.614 121.892 121.223 0.092 0.000 2.056 223 L HA 0.007 4.326 4.340 -0.034 0.000 0.207 223 L C 2.513 179.328 176.870 -0.091 0.000 1.078 223 L CA 1.947 56.771 54.840 -0.025 0.000 0.749 223 L CB -1.353 40.764 42.059 0.097 0.000 0.901 223 L HN 0.204 nan 8.230 nan 0.000 0.433 224 A N -1.536 121.270 122.820 -0.024 0.000 1.902 224 A HA -0.290 4.010 4.320 -0.034 0.000 0.217 224 A C 2.289 179.844 177.584 -0.047 0.000 1.181 224 A CA 1.849 53.871 52.037 -0.026 0.000 0.623 224 A CB -1.130 17.878 19.000 0.012 0.000 0.818 224 A HN 0.589 nan 8.150 nan 0.000 0.443 225 Y N 1.079 121.294 120.300 -0.142 0.000 2.114 225 Y HA -0.220 4.307 4.550 -0.039 0.000 0.284 225 Y C 2.559 178.344 175.900 -0.192 0.000 1.143 225 Y CA 2.586 60.604 58.100 -0.137 0.000 1.135 225 Y CB -0.367 38.016 38.460 -0.128 0.000 0.980 225 Y HN 0.199 nan 8.280 nan 0.000 0.499 226 V N -0.835 118.878 119.914 -0.336 0.000 2.427 226 V HA -0.211 3.889 4.120 -0.034 0.000 0.248 226 V C 2.168 178.134 176.094 -0.213 0.000 1.051 226 V CA 2.030 64.070 62.300 -0.433 0.000 1.048 226 V CB -0.834 30.516 31.823 -0.788 0.000 0.666 226 V HN 0.328 nan 8.190 nan 0.000 0.456 227 R N 1.208 121.597 120.500 -0.184 0.000 2.115 227 R HA 0.044 4.363 4.340 -0.034 0.000 0.230 227 R C 2.396 178.637 176.300 -0.099 0.000 1.111 227 R CA 1.368 57.409 56.100 -0.099 0.000 0.976 227 R CB -0.690 29.564 30.300 -0.078 0.000 0.870 227 R HN 0.638 nan 8.270 nan 0.000 0.445 228 G N -0.182 108.528 108.800 -0.150 0.000 2.777 228 G HA2 -0.093 3.847 3.960 -0.034 0.000 0.211 228 G HA3 -0.093 3.847 3.960 -0.034 0.000 0.211 228 G C 0.303 175.099 174.900 -0.173 0.000 1.149 228 G CA -0.176 44.839 45.100 -0.142 0.000 0.785 228 G HN 0.175 nan 8.290 nan 0.000 0.536 229 S N 0.284 115.851 115.700 -0.222 0.000 2.499 229 S HA 0.339 4.789 4.470 -0.034 0.000 0.279 229 S C 1.773 176.340 174.600 -0.054 0.000 1.219 229 S CA 0.276 58.365 58.200 -0.184 0.000 1.062 229 S CB 1.297 64.362 63.200 -0.225 0.000 0.978 229 S HN 0.327 nan 8.310 nan 0.000 0.489 230 S N 3.498 119.161 115.700 -0.062 0.000 2.547 230 S HA -0.024 4.426 4.470 -0.034 0.000 0.235 230 S C 1.331 175.871 174.600 -0.100 0.000 0.980 230 S CA 0.748 58.912 58.200 -0.060 0.000 0.941 230 S CB -0.239 62.925 63.200 -0.060 0.000 0.763 230 S HN 0.564 nan 8.310 nan 0.000 0.532 231 S N 0.533 116.162 115.700 -0.118 0.000 2.593 231 S HA 0.394 4.843 4.470 -0.034 0.000 0.217 231 S C -0.462 173.800 174.600 -0.562 0.000 0.966 231 S CA -0.149 57.851 58.200 -0.334 0.000 0.914 231 S CB -0.220 62.815 63.200 -0.275 0.000 0.776 231 S HN 0.558 nan 8.310 nan 0.000 0.523 232 F N 1.507 121.450 119.950 -0.011 0.000 2.556 232 F HA 0.447 4.956 4.527 -0.030 0.000 0.314 232 F C -0.069 175.728 175.800 -0.004 0.000 1.106 232 F CA -1.032 56.985 58.000 0.028 0.000 0.911 232 F CB 1.373 40.399 39.000 0.044 0.000 1.190 232 F HN -0.209 nan 8.300 nan 0.000 0.448 233 E N 2.339 122.644 120.200 0.175 0.000 2.133 233 E HA 0.412 4.741 4.350 -0.034 0.000 0.274 233 E C -1.105 175.584 176.600 0.150 0.000 0.930 233 E CA -0.236 56.235 56.400 0.118 0.000 0.770 233 E CB 1.734 31.480 29.700 0.077 0.000 1.104 233 E HN 0.520 nan 8.360 nan 0.000 0.403 234 C N 2.037 121.405 119.300 0.114 0.000 2.435 234 C HA 0.721 5.160 4.460 -0.034 0.000 0.333 234 C C 0.242 175.287 174.990 0.093 0.000 1.202 234 C CA -0.463 58.624 59.018 0.115 0.000 1.830 234 C CB 1.502 29.287 27.740 0.074 0.000 2.326 234 C HN 0.602 nan 8.230 nan 0.000 0.507 235 T N 0.616 115.239 114.554 0.115 0.000 2.921 235 T HA 0.335 4.664 4.350 -0.034 0.000 0.297 235 T C -1.212 173.482 174.700 -0.009 0.000 1.013 235 T CA -0.277 61.830 62.100 0.011 0.000 0.990 235 T CB 0.956 69.824 68.868 0.000 0.000 1.023 235 T HN 0.742 nan 8.240 nan 0.000 0.447 236 H N 1.694 120.638 119.070 -0.210 0.000 2.467 236 H HA 0.511 5.063 4.556 -0.006 0.000 0.326 236 H C -1.482 173.627 175.328 -0.364 0.000 1.094 236 H CA -0.592 55.370 56.048 -0.144 0.000 1.253 236 H CB 0.415 30.136 29.762 -0.067 0.000 1.439 236 H HN 0.562 nan 8.280 nan 0.000 0.479 237 Y N 2.920 122.912 120.300 -0.513 0.000 2.464 237 Y HA 0.225 4.755 4.550 -0.032 0.000 0.326 237 Y C 0.399 176.013 175.900 -0.475 0.000 0.969 237 Y CA -0.621 57.282 58.100 -0.329 0.000 1.270 237 Y CB 1.236 39.614 38.460 -0.137 0.000 1.103 237 Y HN 0.538 nan 8.280 nan 0.000 0.491 238 S N 2.231 117.790 115.700 -0.235 0.000 2.549 238 S HA 0.547 4.997 4.470 -0.034 0.000 0.279 238 S C 0.241 174.770 174.600 -0.118 0.000 1.321 238 S CA 0.190 58.309 58.200 -0.134 0.000 1.054 238 S CB 0.762 63.958 63.200 -0.007 0.000 0.899 238 S HN 0.757 nan 8.310 nan 0.000 0.497 239 S N 2.747 118.323 115.700 -0.207 0.000 3.888 239 S HA 0.673 5.122 4.470 -0.034 0.000 0.307 239 S C -2.170 172.060 174.600 -0.617 0.000 1.122 239 S CA -0.502 57.567 58.200 -0.219 0.000 1.197 239 S CB 0.012 63.204 63.200 -0.013 0.000 1.533 239 S HN 0.697 nan 8.310 nan 0.000 0.696 240 Y N 0.765 121.091 120.300 0.042 0.000 2.492 240 Y HA 0.574 5.108 4.550 -0.027 0.000 0.346 240 Y C -0.455 175.464 175.900 0.031 0.000 0.997 240 Y CA -0.845 57.280 58.100 0.040 0.000 1.025 240 Y CB 1.356 39.836 38.460 0.033 0.000 1.263 240 Y HN 0.605 nan 8.280 nan 0.000 0.454 241 L N 4.942 126.267 121.223 0.171 0.000 2.593 241 L HA 0.002 4.321 4.340 -0.034 0.000 0.287 241 L C 0.539 177.482 176.870 0.122 0.000 1.243 241 L CA -0.230 54.700 54.840 0.152 0.000 0.890 241 L CB 0.231 42.394 42.059 0.174 0.000 1.134 241 L HN 0.649 nan 8.230 nan 0.000 0.502 242 E N 5.065 125.264 120.200 -0.002 0.000 2.652 242 E HA -0.216 4.114 4.350 -0.034 0.000 0.255 242 E C -0.316 176.207 176.600 -0.128 0.000 0.952 242 E CA 0.176 56.349 56.400 -0.378 0.000 0.947 242 E CB -0.402 28.875 29.700 -0.705 0.000 0.912 242 E HN 0.675 nan 8.360 nan 0.000 0.489 243 Y N -0.604 119.779 120.300 0.139 0.000 4.409 243 Y HA -0.245 4.286 4.550 -0.032 0.000 0.228 243 Y C 0.213 176.241 175.900 0.212 0.000 1.108 243 Y CA 0.930 59.125 58.100 0.159 0.000 1.955 243 Y CB -1.772 36.777 38.460 0.148 0.000 1.615 243 Y HN 0.528 nan 8.280 nan 0.000 0.665 244 M N -0.669 119.085 119.600 0.257 0.000 2.531 244 M HA 0.317 4.777 4.480 -0.034 0.000 0.286 244 M C 0.144 176.528 176.300 0.139 0.000 1.232 244 M CA -1.046 54.367 55.300 0.189 0.000 0.877 244 M CB 2.301 35.014 32.600 0.188 0.000 1.726 244 M HN 0.022 nan 8.290 nan 0.000 0.463 245 K N 1.609 122.062 120.400 0.088 0.000 2.758 245 K HA 0.473 4.773 4.320 -0.034 0.000 0.250 245 K C -0.954 175.751 176.600 0.176 0.000 1.268 245 K CA -0.119 56.207 56.287 0.065 0.000 1.228 245 K CB 0.013 32.507 32.500 -0.011 0.000 1.715 245 K HN 0.290 nan 8.250 nan 0.000 0.334 246 V N 1.434 121.513 119.914 0.275 0.000 2.577 246 V HA 0.159 4.258 4.120 -0.034 0.000 0.303 246 V C 0.123 176.349 176.094 0.221 0.000 1.042 246 V CA -1.122 61.301 62.300 0.205 0.000 0.872 246 V CB 2.101 33.989 31.823 0.108 0.000 0.998 246 V HN 0.092 nan 8.190 nan 0.000 0.423 247 V N 4.131 124.098 119.914 0.089 0.000 2.673 247 V HA 0.211 4.310 4.120 -0.034 0.000 0.303 247 V C 0.125 176.179 176.094 -0.066 0.000 1.046 247 V CA 0.789 63.003 62.300 -0.144 0.000 1.126 247 V CB 1.171 32.921 31.823 -0.122 0.000 0.934 247 V HN 1.031 nan 8.190 nan 0.000 0.487 248 D N 1.780 122.112 120.400 -0.113 0.000 2.781 248 D HA 0.826 5.446 4.640 -0.034 0.000 0.295 248 D C -0.224 176.078 176.300 0.004 0.000 1.143 248 D CA 0.319 54.316 54.000 -0.006 0.000 1.076 248 D CB 2.263 43.087 40.800 0.040 0.000 1.444 248 D HN 0.799 nan 8.370 nan 0.000 0.567 249 G N -0.479 108.364 108.800 0.072 0.000 2.601 249 G HA2 0.523 4.462 3.960 -0.034 0.000 0.291 249 G HA3 0.523 4.462 3.960 -0.034 0.000 0.291 249 G C -1.729 173.220 174.900 0.081 0.000 1.456 249 G CA -0.659 44.455 45.100 0.023 0.000 0.804 249 G HN 0.406 nan 8.290 nan 0.000 0.499 250 L N 0.218 121.454 121.223 0.022 0.000 2.325 250 L HA 0.664 4.984 4.340 -0.034 0.000 0.278 250 L C -0.232 176.755 176.870 0.194 0.000 1.023 250 L CA -0.901 54.023 54.840 0.140 0.000 0.811 250 L CB 2.063 44.208 42.059 0.142 0.000 1.249 250 L HN 0.549 nan 8.230 nan 0.000 0.431 251 E N 2.657 123.030 120.200 0.289 0.000 2.151 251 E HA 0.250 4.579 4.350 -0.034 0.000 0.275 251 E C -0.971 175.818 176.600 0.316 0.000 0.936 251 E CA -0.585 56.019 56.400 0.341 0.000 0.777 251 E CB 1.446 31.370 29.700 0.372 0.000 1.108 251 E HN 0.304 nan 8.360 nan 0.000 0.401 252 K N 2.586 123.193 120.400 0.346 0.000 2.211 252 K HA 0.687 4.987 4.320 -0.034 0.000 0.275 252 K C -1.480 175.263 176.600 0.239 0.000 1.024 252 K CA -0.607 55.852 56.287 0.287 0.000 0.887 252 K CB 1.023 33.744 32.500 0.368 0.000 1.084 252 K HN 0.479 nan 8.250 nan 0.000 0.463 253 A N 6.329 129.281 122.820 0.221 0.000 2.375 253 A HA 0.428 4.728 4.320 -0.034 0.000 0.291 253 A C -0.736 177.057 177.584 0.348 0.000 1.160 253 A CA -0.789 51.401 52.037 0.254 0.000 0.747 253 A CB 0.357 19.424 19.000 0.111 0.000 1.170 253 A HN 0.768 nan 8.150 nan 0.000 0.458 254 I N 2.957 123.707 120.570 0.299 0.000 2.312 254 I HA 0.145 4.294 4.170 -0.034 0.000 0.291 254 I C -0.267 175.982 176.117 0.220 0.000 1.031 254 I CA -0.617 60.814 61.300 0.219 0.000 1.293 254 I CB 0.754 38.823 38.000 0.116 0.000 1.403 254 I HN 0.706 nan 8.210 nan 0.000 0.484 255 Y N 6.522 126.840 120.300 0.030 0.000 2.511 255 Y HA 0.001 4.529 4.550 -0.036 0.000 0.332 255 Y C 1.072 176.851 175.900 -0.202 0.000 1.177 255 Y CA 0.163 58.100 58.100 -0.272 0.000 1.422 255 Y CB 0.686 39.040 38.460 -0.177 0.000 1.271 255 Y HN 0.519 nan 8.280 nan 0.000 0.550 256 Q N 4.339 123.634 119.800 -0.841 0.000 2.247 256 Q HA 0.296 4.615 4.340 -0.034 0.000 0.211 256 Q C 0.643 176.228 176.000 -0.692 0.000 0.861 256 Q CA 0.573 56.036 55.803 -0.566 0.000 0.949 256 Q CB 0.452 28.957 28.738 -0.387 0.000 1.115 256 Q HN 0.996 nan 8.270 nan 0.000 0.507 257 G N 2.545 110.543 108.800 -1.336 0.000 2.663 257 G HA2 -0.128 3.812 3.960 -0.034 0.000 0.686 257 G HA3 -0.128 3.812 3.960 -0.034 0.000 0.686 257 G C -2.894 171.656 174.900 -0.582 0.000 1.288 257 G CA -0.771 43.876 45.100 -0.756 0.000 0.836 257 G HN 0.032 nan 8.290 nan 0.000 0.584 258 P HA 0.000 nan 4.420 nan 0.000 0.216 258 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 258 P CB 0.000 31.745 31.700 0.076 0.000 0.726