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 3kqx_1_F DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKXVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXEYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.636 174.600 0.059 0.000 1.055 86 S CA 0.000 58.239 58.200 0.065 0.000 1.107 86 S CB 0.000 63.237 63.200 0.062 0.000 0.593 87 E N 2.145 122.378 120.200 0.055 0.000 2.328 87 E HA 0.529 4.879 4.350 -0.000 0.000 0.265 87 E C -0.080 176.560 176.600 0.067 0.000 1.057 87 E CA -0.224 56.207 56.400 0.052 0.000 0.916 87 E CB 0.069 29.794 29.700 0.042 0.000 0.993 87 E HN 0.401 nan 8.360 nan 0.000 0.446 88 V N 6.349 126.307 119.914 0.072 0.000 2.470 88 V HA 0.242 4.362 4.120 -0.000 0.000 0.276 88 V C -1.519 174.643 176.094 0.113 0.000 1.040 88 V CA -1.168 61.201 62.300 0.114 0.000 1.008 88 V CB 0.798 32.677 31.823 0.093 0.000 0.990 88 V HN 0.837 nan 8.190 nan 0.000 0.477 89 P HA 0.210 nan 4.420 nan 0.000 0.269 89 P C -0.850 176.476 177.300 0.043 0.000 1.215 89 P CA -0.268 62.858 63.100 0.045 0.000 0.780 89 P CB 0.831 32.513 31.700 -0.030 0.000 0.898 90 Q N 0.059 119.855 119.800 -0.006 0.000 2.397 90 Q HA 0.315 4.655 4.340 -0.000 0.000 0.275 90 Q C 0.702 176.674 176.000 -0.046 0.000 1.090 90 Q CA -0.976 54.819 55.803 -0.014 0.000 0.809 90 Q CB 2.380 31.113 28.738 -0.009 0.000 1.362 90 Q HN 0.058 nan 8.270 nan 0.000 0.431 91 V N 0.374 120.257 119.914 -0.051 0.000 2.374 91 V HA 0.014 4.134 4.120 -0.000 0.000 0.241 91 V C 0.690 176.762 176.094 -0.037 0.000 1.034 91 V CA 0.764 63.032 62.300 -0.053 0.000 1.037 91 V CB 0.327 32.114 31.823 -0.060 0.000 0.682 91 V HN 0.639 nan 8.190 nan 0.000 0.463 92 V N -2.080 117.814 119.914 -0.032 0.000 3.046 92 V HA 0.580 4.700 4.120 -0.000 0.000 0.316 92 V C 1.217 177.297 176.094 -0.022 0.000 1.104 92 V CA 0.119 62.404 62.300 -0.025 0.000 1.006 92 V CB 1.398 33.207 31.823 -0.023 0.000 1.058 92 V HN 0.278 nan 8.190 nan 0.000 0.440 93 S N 1.087 116.777 115.700 -0.016 0.000 2.447 93 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 93 S C 1.446 176.037 174.600 -0.015 0.000 1.006 93 S CA 1.387 59.579 58.200 -0.013 0.000 0.957 93 S CB -0.835 62.360 63.200 -0.007 0.000 0.773 93 S HN 0.738 nan 8.310 nan 0.000 0.507 94 L N 1.019 122.232 121.223 -0.018 0.000 2.465 94 L HA 0.124 4.464 4.340 -0.000 0.000 0.224 94 L C 0.106 176.946 176.870 -0.049 0.000 1.145 94 L CA 0.221 55.049 54.840 -0.020 0.000 0.834 94 L CB -0.692 41.361 42.059 -0.010 0.000 0.944 94 L HN 0.191 nan 8.230 nan 0.000 0.451 95 D N 1.724 122.088 120.400 -0.061 0.000 2.383 95 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 95 D C -2.066 174.148 176.300 -0.144 0.000 1.166 95 D CA -1.181 52.757 54.000 -0.103 0.000 0.879 95 D CB 0.869 41.635 40.800 -0.057 0.000 1.164 95 D HN -0.046 nan 8.370 nan 0.000 0.462 96 P HA 0.042 nan 4.420 nan 0.000 0.268 96 P C 0.582 177.777 177.300 -0.175 0.000 1.205 96 P CA -0.059 62.835 63.100 -0.344 0.000 0.771 96 P CB 0.456 31.542 31.700 -1.024 0.000 0.858 97 T N -2.660 111.852 114.554 -0.071 0.000 3.132 97 T HA 0.353 4.703 4.350 -0.000 0.000 0.274 97 T C 0.249 174.957 174.700 0.012 0.000 1.011 97 T CA -0.234 61.856 62.100 -0.017 0.000 0.899 97 T CB -0.446 68.426 68.868 0.007 0.000 1.089 97 T HN 0.507 nan 8.240 nan 0.000 0.543 98 S N 0.444 116.164 115.700 0.034 0.000 2.588 98 S HA 0.671 5.141 4.470 -0.000 0.000 0.269 98 S C -1.076 173.612 174.600 0.147 0.000 1.157 98 S CA -1.218 57.023 58.200 0.069 0.000 0.824 98 S CB 0.775 64.015 63.200 0.066 0.000 1.126 98 S HN 0.296 nan 8.310 nan 0.000 0.464 99 I N 2.781 123.425 120.570 0.123 0.000 2.396 99 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 99 I C -1.933 174.224 176.117 0.067 0.000 1.056 99 I CA -1.884 59.504 61.300 0.147 0.000 1.365 99 I CB 0.683 38.716 38.000 0.056 0.000 1.407 99 I HN 0.510 nan 8.210 nan 0.000 0.509 100 P HA 0.289 nan 4.420 nan 0.000 0.271 100 P C -0.841 176.353 177.300 -0.177 0.000 1.216 100 P CA 0.006 63.044 63.100 -0.104 0.000 0.776 100 P CB 1.404 32.955 31.700 -0.249 0.000 0.881 101 I N 1.911 122.374 120.570 -0.178 0.000 2.571 101 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 101 I C 0.039 175.977 176.117 -0.298 0.000 1.115 101 I CA -0.728 60.392 61.300 -0.301 0.000 1.045 101 I CB 2.068 39.835 38.000 -0.389 0.000 1.238 101 I HN 0.375 nan 8.210 nan 0.000 0.424 102 E N 5.247 125.312 120.200 -0.225 0.000 2.156 102 E HA 0.377 4.727 4.350 -0.000 0.000 0.279 102 E C -0.629 175.958 176.600 -0.021 0.000 0.965 102 E CA -0.237 56.126 56.400 -0.061 0.000 0.789 102 E CB 1.751 31.490 29.700 0.065 0.000 1.098 102 E HN 0.435 nan 8.360 nan 0.000 0.397 103 Y N 1.548 121.888 120.300 0.066 0.000 2.439 103 Y HA 0.089 4.639 4.550 -0.000 0.000 0.281 103 Y C 0.483 176.164 175.900 -0.365 0.000 1.145 103 Y CA -0.313 57.705 58.100 -0.137 0.000 1.252 103 Y CB 0.394 38.752 38.460 -0.169 0.000 1.271 103 Y HN 0.377 nan 8.280 nan 0.000 0.516 104 N N 1.476 120.133 118.700 -0.072 0.000 2.421 104 N HA 0.114 4.854 4.740 -0.000 0.000 0.260 104 N C -0.529 174.973 175.510 -0.014 0.000 1.173 104 N CA -0.088 52.866 53.050 -0.160 0.000 0.960 104 N CB 0.495 38.909 38.487 -0.122 0.000 1.273 104 N HN 0.179 nan 8.380 nan 0.000 0.497 105 T N -0.909 113.738 114.554 0.156 0.000 2.944 105 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 105 T C -1.825 172.818 174.700 -0.094 0.000 1.010 105 T CA -2.189 59.954 62.100 0.072 0.000 1.025 105 T CB 1.864 70.816 68.868 0.140 0.000 1.079 105 T HN 0.023 nan 8.240 nan 0.000 0.516 106 P HA -0.019 nan 4.420 nan 0.000 0.219 106 P C 1.605 178.597 177.300 -0.514 0.000 1.146 106 P CA 0.473 63.257 63.100 -0.526 0.000 0.808 106 P CB -0.139 30.876 31.700 -1.142 0.000 0.779 107 I N -0.951 119.257 120.570 -0.603 0.000 2.335 107 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 107 I C 1.886 177.630 176.117 -0.621 0.000 1.129 107 I CA 1.653 62.528 61.300 -0.708 0.000 1.402 107 I CB -1.918 35.416 38.000 -1.110 0.000 1.069 107 I HN 0.157 nan 8.210 nan 0.000 0.424 108 H N 0.522 119.416 119.070 -0.294 0.000 2.524 108 H HA -0.053 4.503 4.556 -0.000 0.000 0.282 108 H C 1.424 176.632 175.328 -0.200 0.000 1.016 108 H CA 0.943 56.861 56.048 -0.218 0.000 1.270 108 H CB 0.018 29.685 29.762 -0.158 0.000 1.394 108 H HN 0.312 nan 8.280 nan 0.000 0.568 109 D N 0.311 120.635 120.400 -0.127 0.000 2.355 109 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 109 D C 0.254 176.465 176.300 -0.150 0.000 1.004 109 D CA 0.350 54.279 54.000 -0.119 0.000 0.880 109 D CB 0.373 41.104 40.800 -0.115 0.000 0.911 109 D HN 0.382 nan 8.370 nan 0.000 0.528 110 I N 1.688 122.147 120.570 -0.184 0.000 2.436 110 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 110 I C 0.823 176.868 176.117 -0.121 0.000 1.083 110 I CA -0.143 61.062 61.300 -0.159 0.000 1.372 110 I CB 0.628 38.550 38.000 -0.129 0.000 1.408 110 I HN -0.410 nan 8.210 nan 0.000 0.516 111 K N 6.233 126.554 120.400 -0.132 0.000 2.316 111 K HA 0.394 4.714 4.320 -0.000 0.000 0.289 111 K C -0.993 175.626 176.600 0.033 0.000 1.070 111 K CA -0.394 55.867 56.287 -0.044 0.000 0.928 111 K CB 0.820 33.302 32.500 -0.030 0.000 1.039 111 K HN 0.381 nan 8.250 nan 0.000 0.480 112 V N 5.169 125.108 119.914 0.042 0.000 2.435 112 V HA 0.267 4.387 4.120 -0.000 0.000 0.290 112 V C -0.294 175.803 176.094 0.004 0.000 1.030 112 V CA -0.724 61.614 62.300 0.063 0.000 0.881 112 V CB 1.518 33.405 31.823 0.107 0.000 0.983 112 V HN 0.751 nan 8.190 nan 0.000 0.445 113 Q N 3.174 122.942 119.800 -0.053 0.000 2.375 113 Q HA 0.662 5.002 4.340 -0.000 0.000 0.271 113 Q C -1.369 174.354 176.000 -0.461 0.000 1.074 113 Q CA -0.675 54.970 55.803 -0.264 0.000 0.808 113 Q CB 3.040 31.592 28.738 -0.310 0.000 1.327 113 Q HN 0.514 nan 8.270 nan 0.000 0.441 114 V N 2.388 121.960 119.914 -0.569 0.000 2.513 114 V HA 0.552 4.671 4.120 -0.000 0.000 0.299 114 V C -1.160 174.487 176.094 -0.745 0.000 1.035 114 V CA -0.650 61.352 62.300 -0.498 0.000 0.889 114 V CB 1.062 32.754 31.823 -0.219 0.000 0.988 114 V HN 0.632 nan 8.190 nan 0.000 0.440 115 Y N -0.412 119.742 120.300 -0.243 0.000 2.545 115 Y HA 0.549 5.099 4.550 -0.000 0.000 0.348 115 Y C 0.522 176.410 175.900 -0.020 0.000 1.002 115 Y CA -0.777 57.221 58.100 -0.169 0.000 1.039 115 Y CB 1.202 39.458 38.460 -0.339 0.000 1.271 115 Y HN 0.718 nan 8.280 nan 0.000 0.467 116 D N 0.786 121.320 120.400 0.224 0.000 2.390 116 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 116 D C 1.071 177.525 176.300 0.257 0.000 1.144 116 D CA 0.405 54.510 54.000 0.175 0.000 0.880 116 D CB 0.821 41.693 40.800 0.120 0.000 1.182 116 D HN 0.841 nan 8.370 nan 0.000 0.451 117 I N 0.820 121.514 120.570 0.206 0.000 2.454 117 I HA 0.181 4.351 4.170 -0.000 0.000 0.254 117 I C 2.851 179.033 176.117 0.108 0.000 1.156 117 I CA 2.455 63.866 61.300 0.186 0.000 1.433 117 I CB -1.867 36.216 38.000 0.138 0.000 1.082 117 I HN 0.900 nan 8.210 nan 0.000 0.432 118 K N 0.975 121.431 120.400 0.095 0.000 2.074 118 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 118 K C 2.544 179.177 176.600 0.056 0.000 1.048 118 K CA 1.711 58.036 56.287 0.063 0.000 0.926 118 K CB -2.014 30.520 32.500 0.057 0.000 0.713 118 K HN 1.152 nan 8.250 nan 0.000 0.444 119 G N -0.189 108.660 108.800 0.082 0.000 2.625 119 G HA2 0.372 4.332 3.960 -0.000 0.000 0.214 119 G HA3 0.372 4.332 3.960 -0.000 0.000 0.214 119 G C 1.106 176.017 174.900 0.019 0.000 1.132 119 G CA 0.813 45.951 45.100 0.064 0.000 0.782 119 G HN 1.543 nan 8.290 nan 0.000 0.538 120 G N -1.773 107.020 108.800 -0.011 0.000 2.814 120 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.677 120 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.677 120 G C -0.244 174.485 174.900 -0.285 0.000 1.429 120 G CA -0.404 44.635 45.100 -0.101 0.000 0.868 120 G HN 0.829 nan 8.290 nan 0.000 0.553 121 C N 1.297 120.350 119.300 -0.411 0.000 2.329 121 C HA 0.632 5.092 4.460 -0.000 0.000 0.329 121 C C 0.257 175.052 174.990 -0.325 0.000 1.275 121 C CA -1.495 57.073 59.018 -0.749 0.000 1.726 121 C CB 0.661 27.928 27.740 -0.788 0.000 2.291 121 C HN 0.715 nan 8.230 nan 0.000 0.514 122 N N 1.378 119.943 118.700 -0.225 0.000 2.514 122 N HA 0.393 5.133 4.740 -0.000 0.000 0.277 122 N C -0.699 174.780 175.510 -0.052 0.000 1.126 122 N CA -0.220 52.778 53.050 -0.087 0.000 0.978 122 N CB 1.275 39.732 38.487 -0.051 0.000 1.106 122 N HN 0.479 nan 8.380 nan 0.000 0.461 123 V N 1.190 121.090 119.914 -0.024 0.000 2.276 123 V HA 0.372 4.492 4.120 -0.000 0.000 0.268 123 V C 1.058 177.157 176.094 0.010 0.000 1.032 123 V CA -0.249 62.050 62.300 -0.003 0.000 0.810 123 V CB 0.381 32.213 31.823 0.015 0.000 1.060 123 V HN 0.867 nan 8.190 nan 0.000 0.446 124 E N 2.280 122.486 120.200 0.009 0.000 2.332 124 E HA 0.538 4.888 4.350 -0.000 0.000 0.202 124 E C 0.805 177.419 176.600 0.023 0.000 0.877 124 E CA 1.118 57.528 56.400 0.016 0.000 0.979 124 E CB 0.379 30.082 29.700 0.005 0.000 0.969 124 E HN 0.853 nan 8.360 nan 0.000 0.495 125 E N -1.601 118.608 120.200 0.014 0.000 2.433 125 E HA 0.647 4.997 4.350 -0.000 0.000 0.273 125 E C 1.017 177.625 176.600 0.014 0.000 0.950 125 E CA 0.090 56.503 56.400 0.021 0.000 0.796 125 E CB 0.559 30.265 29.700 0.010 0.000 1.330 125 E HN 1.469 nan 8.360 nan 0.000 0.455 126 G N -0.710 108.106 108.800 0.027 0.000 2.614 126 G HA2 0.055 4.015 3.960 -0.000 0.000 0.303 126 G HA3 0.055 4.015 3.960 -0.000 0.000 0.303 126 G C 0.101 174.973 174.900 -0.048 0.000 1.270 126 G CA 0.652 45.760 45.100 0.014 0.000 0.988 126 G HN 1.800 nan 8.290 nan 0.000 0.551 127 L N 0.414 121.597 121.223 -0.068 0.000 2.333 127 L HA 0.738 5.078 4.340 -0.000 0.000 0.280 127 L C 0.134 176.934 176.870 -0.117 0.000 1.004 127 L CA -0.118 54.645 54.840 -0.128 0.000 0.820 127 L CB 2.087 44.049 42.059 -0.162 0.000 1.247 127 L HN 0.666 nan 8.230 nan 0.000 0.416 128 T N 6.576 121.051 114.554 -0.131 0.000 2.772 128 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 128 T C -0.470 174.095 174.700 -0.224 0.000 0.994 128 T CA -0.232 61.758 62.100 -0.185 0.000 0.951 128 T CB 0.584 69.349 68.868 -0.172 0.000 0.933 128 T HN 0.280 nan 8.240 nan 0.000 0.447 129 I N 3.867 124.262 120.570 -0.292 0.000 2.465 129 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 129 I C -0.672 175.256 176.117 -0.314 0.000 1.014 129 I CA -1.182 59.997 61.300 -0.201 0.000 1.093 129 I CB 1.413 39.316 38.000 -0.161 0.000 1.267 129 I HN 0.543 nan 8.210 nan 0.000 0.431 130 F N 5.649 125.580 119.950 -0.032 0.000 2.408 130 F HA 0.428 4.955 4.527 -0.000 0.000 0.344 130 F C 0.397 176.162 175.800 -0.059 0.000 1.112 130 F CA -0.610 57.367 58.000 -0.039 0.000 1.096 130 F CB 1.052 40.046 39.000 -0.009 0.000 1.129 130 F HN 0.120 nan 8.300 nan 0.000 0.486 131 L N 5.355 126.566 121.223 -0.020 0.000 2.295 131 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 131 L C -0.409 176.464 176.870 0.005 0.000 1.079 131 L CA -0.769 54.014 54.840 -0.095 0.000 0.830 131 L CB 0.260 42.070 42.059 -0.416 0.000 1.200 131 L HN 0.437 nan 8.230 nan 0.000 0.438 132 V N 0.757 120.709 119.914 0.063 0.000 2.735 132 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 132 V C -0.666 175.446 176.094 0.031 0.000 1.061 132 V CA -0.632 61.691 62.300 0.038 0.000 0.913 132 V CB 1.907 33.732 31.823 0.002 0.000 1.005 132 V HN 0.809 nan 8.190 nan 0.000 0.428 133 N N 1.888 120.597 118.700 0.015 0.000 2.761 133 N HA 0.518 5.258 4.740 -0.000 0.000 0.283 133 N C -1.176 174.335 175.510 0.002 0.000 1.377 133 N CA -0.918 52.143 53.050 0.018 0.000 0.791 133 N CB 1.959 40.464 38.487 0.030 0.000 1.540 133 N HN 0.892 nan 8.380 nan 0.000 0.539 134 N N -1.047 117.658 118.700 0.007 0.000 2.827 134 N HA 0.250 4.990 4.740 -0.000 0.000 0.240 134 N C -2.950 172.565 175.510 0.008 0.000 1.352 134 N CA -0.955 52.095 53.050 -0.000 0.000 0.760 134 N CB 1.138 39.618 38.487 -0.010 0.000 1.426 134 N HN 0.308 nan 8.380 nan 0.000 0.561 135 P HA 0.037 nan 4.420 nan 0.000 0.258 135 P C 0.119 177.424 177.300 0.009 0.000 1.172 135 P CA 1.169 64.277 63.100 0.013 0.000 0.762 135 P CB 0.299 32.006 31.700 0.013 0.000 0.764 136 G N 1.376 110.183 108.800 0.012 0.000 2.587 136 G HA2 0.053 4.013 3.960 -0.000 0.000 0.245 136 G HA3 0.053 4.013 3.960 -0.000 0.000 0.245 136 G C 0.180 175.084 174.900 0.008 0.000 0.959 136 G CA 0.132 45.237 45.100 0.009 0.000 1.268 136 G HN 0.774 nan 8.290 nan 0.000 0.448 137 K N -0.536 119.871 120.400 0.011 0.000 3.690 137 K HA 1.107 5.427 4.320 -0.000 0.000 0.291 137 K C 1.181 177.789 176.600 0.014 0.000 0.984 137 K CA 1.768 58.062 56.287 0.012 0.000 1.581 137 K CB -0.307 32.203 32.500 0.017 0.000 3.336 137 K HN 2.171 nan 8.250 nan 0.000 0.998 138 E N -2.843 117.369 120.200 0.020 0.000 1.088 138 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 138 E C 0.524 177.142 176.600 0.031 0.000 0.982 138 E CA 1.260 57.673 56.400 0.022 0.000 0.845 138 E CB -1.977 27.733 29.700 0.015 0.000 4.909 138 E HN 1.506 nan 8.360 nan 0.000 0.575 139 N N 0.515 119.238 118.700 0.039 0.000 2.463 139 N HA 0.664 5.404 4.740 -0.000 0.000 0.270 139 N C 0.940 176.462 175.510 0.019 0.000 1.205 139 N CA 0.230 53.299 53.050 0.031 0.000 0.974 139 N CB 1.093 39.604 38.487 0.040 0.000 1.197 139 N HN 1.175 nan 8.380 nan 0.000 0.504 140 G N -0.360 108.444 108.800 0.007 0.000 2.611 140 G HA2 0.531 4.491 3.960 -0.000 0.000 0.273 140 G HA3 0.531 4.491 3.960 -0.000 0.000 0.273 140 G C -2.245 172.645 174.900 -0.018 0.000 1.305 140 G CA -0.616 44.480 45.100 -0.006 0.000 1.010 140 G HN 0.666 nan 8.290 nan 0.000 0.509 141 P HA 0.194 nan 4.420 nan 0.000 0.274 141 P C -0.241 177.007 177.300 -0.086 0.000 1.237 141 P CA -0.290 62.779 63.100 -0.053 0.000 0.793 141 P CB 1.079 32.745 31.700 -0.056 0.000 0.977 142 V N 0.324 120.154 119.914 -0.140 0.000 2.583 142 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 142 V C 0.886 176.894 176.094 -0.144 0.000 1.051 142 V CA 0.149 62.319 62.300 -0.216 0.000 1.010 142 V CB -0.120 31.420 31.823 -0.472 0.000 0.988 142 V HN 0.814 nan 8.190 nan 0.000 0.478 143 K N 4.134 124.454 120.400 -0.134 0.000 2.507 143 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 143 K C -1.253 175.263 176.600 -0.141 0.000 0.943 143 K CA -0.606 55.611 56.287 -0.116 0.000 0.794 143 K CB 1.585 34.036 32.500 -0.082 0.000 1.188 143 K HN 0.500 nan 8.250 nan 0.000 0.428 144 I N 1.192 121.651 120.570 -0.185 0.000 2.396 144 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 144 I C 1.439 177.449 176.117 -0.179 0.000 0.999 144 I CA 0.085 61.231 61.300 -0.257 0.000 1.310 144 I CB 2.189 39.891 38.000 -0.497 0.000 1.404 144 I HN 0.728 nan 8.210 nan 0.000 0.496 145 S N 2.969 118.592 115.700 -0.128 0.000 2.506 145 S HA 0.323 4.793 4.470 -0.000 0.000 0.219 145 S C 1.006 175.579 174.600 -0.045 0.000 1.031 145 S CA 0.364 58.524 58.200 -0.067 0.000 0.911 145 S CB -0.075 63.108 63.200 -0.028 0.000 0.812 145 S HN 0.812 nan 8.310 nan 0.000 0.497 146 S N 1.442 117.123 115.700 -0.032 0.000 2.580 146 S HA 0.613 5.083 4.470 -0.000 0.000 0.274 146 S C 0.101 174.689 174.600 -0.020 0.000 1.329 146 S CA -0.191 58.018 58.200 0.016 0.000 1.036 146 S CB 0.010 63.282 63.200 0.119 0.000 0.919 146 S HN 0.613 nan 8.310 nan 0.000 0.515 147 K N 1.683 122.071 120.400 -0.019 0.000 2.412 147 K HA 0.552 4.872 4.320 -0.000 0.000 0.284 147 K C -0.440 176.133 176.600 -0.044 0.000 1.046 147 K CA -0.270 55.996 56.287 -0.034 0.000 0.999 147 K CB -0.033 32.449 32.500 -0.030 0.000 0.941 147 K HN 0.707 nan 8.250 nan 0.000 0.474 148 V N 1.928 121.821 119.914 -0.035 0.000 2.384 148 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 148 V C 1.288 177.362 176.094 -0.034 0.000 1.020 148 V CA -0.256 62.028 62.300 -0.027 0.000 0.850 148 V CB 1.187 33.024 31.823 0.023 0.000 0.987 148 V HN 0.994 nan 8.190 nan 0.000 0.436 149 N N 2.137 120.808 118.700 -0.048 0.000 2.441 149 N HA 0.442 5.182 4.740 -0.000 0.000 0.225 149 N C 0.127 175.627 175.510 -0.017 0.000 1.208 149 N CA 0.685 53.714 53.050 -0.034 0.000 0.847 149 N CB -0.261 38.200 38.487 -0.043 0.000 1.121 149 N HN 1.000 nan 8.380 nan 0.000 0.479 150 D N -1.560 118.835 120.400 -0.008 0.000 2.937 150 D HA 0.690 5.330 4.640 -0.000 0.000 0.215 150 D C -0.229 176.076 176.300 0.009 0.000 1.274 150 D CA 0.271 54.274 54.000 0.005 0.000 0.869 150 D CB 0.477 41.285 40.800 0.014 0.000 1.675 150 D HN 0.782 nan 8.370 nan 0.000 0.538 154 S N 1.135 116.835 115.700 -0.001 0.000 2.368 154 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 154 S C 2.217 176.804 174.600 -0.021 0.000 1.044 154 S CA 3.558 61.744 58.200 -0.023 0.000 1.062 154 S CB -0.436 62.752 63.200 -0.021 0.000 0.931 154 S HN 1.483 nan 8.310 nan 0.000 0.440 155 E N 0.578 120.776 120.200 -0.005 0.000 2.095 155 E HA -0.271 4.079 4.350 -0.000 0.000 0.212 155 E C 2.037 178.639 176.600 0.003 0.000 1.044 155 E CA 2.355 58.756 56.400 0.001 0.000 0.857 155 E CB -1.831 27.877 29.700 0.014 0.000 0.764 155 E HN 0.718 nan 8.360 nan 0.000 0.462 156 F N 0.451 120.407 119.950 0.011 0.000 2.134 156 F HA 0.294 4.821 4.527 -0.000 0.000 0.299 156 F C 3.114 178.919 175.800 0.008 0.000 1.097 156 F CA 3.025 61.039 58.000 0.023 0.000 1.264 156 F CB -1.165 37.855 39.000 0.033 0.000 1.001 156 F HN 0.743 nan 8.300 nan 0.000 0.479 157 L N 0.446 121.648 121.223 -0.034 0.000 2.650 157 L HA 0.564 4.904 4.340 -0.000 0.000 0.235 157 L C 1.441 178.257 176.870 -0.090 0.000 1.149 157 L CA 1.101 55.884 54.840 -0.096 0.000 0.887 157 L CB -2.823 39.117 42.059 -0.199 0.000 1.021 157 L HN 0.819 nan 8.230 nan 0.000 0.441 158 K N -0.255 120.115 120.400 -0.050 0.000 2.489 158 K HA 0.369 4.689 4.320 -0.000 0.000 0.278 158 K C 1.284 177.854 176.600 -0.050 0.000 1.000 158 K CA 0.560 56.819 56.287 -0.048 0.000 1.012 158 K CB -1.474 31.008 32.500 -0.030 0.000 0.903 158 K HN 1.098 nan 8.250 nan 0.000 0.485 159 D N 1.352 121.717 120.400 -0.058 0.000 2.203 159 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 159 D C 2.153 178.423 176.300 -0.050 0.000 0.997 159 D CA 2.618 56.583 54.000 -0.059 0.000 0.863 159 D CB -0.634 40.133 40.800 -0.055 0.000 0.928 159 D HN 0.978 nan 8.370 nan 0.000 0.458 160 E N -0.433 119.741 120.200 -0.043 0.000 2.031 160 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 160 E C 2.261 178.832 176.600 -0.048 0.000 0.994 160 E CA 2.121 58.495 56.400 -0.043 0.000 0.800 160 E CB -1.827 27.852 29.700 -0.035 0.000 0.752 160 E HN 0.940 nan 8.360 nan 0.000 0.447 161 N N 0.112 118.795 118.700 -0.028 0.000 2.300 161 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 161 N C 2.065 177.579 175.510 0.006 0.000 1.016 161 N CA 1.611 54.654 53.050 -0.011 0.000 0.876 161 N CB -0.325 38.183 38.487 0.036 0.000 0.979 161 N HN 0.365 nan 8.380 nan 0.000 0.432 162 M N 0.487 120.110 119.600 0.038 0.000 2.319 162 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 162 M C 2.575 178.888 176.300 0.022 0.000 1.068 162 M CA 1.358 56.736 55.300 0.132 0.000 1.118 162 M CB -1.261 31.348 32.600 0.016 0.000 1.395 162 M HN 0.704 nan 8.290 nan 0.000 0.435 163 E N 1.541 121.694 120.200 -0.078 0.000 2.187 163 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 163 E C 2.131 178.611 176.600 -0.201 0.000 1.004 163 E CA 2.326 58.658 56.400 -0.114 0.000 0.813 163 E CB -1.278 28.363 29.700 -0.098 0.000 0.736 163 E HN 0.704 nan 8.360 nan 0.000 0.468 164 K N -0.517 119.640 120.400 -0.405 0.000 2.574 164 K HA 0.341 4.661 4.320 -0.000 0.000 0.193 164 K C 0.282 176.459 176.600 -0.705 0.000 1.035 164 K CA 0.882 56.804 56.287 -0.608 0.000 0.982 164 K CB -0.738 31.284 32.500 -0.797 0.000 0.795 164 K HN 0.529 nan 8.250 nan 0.000 0.491 165 F N 0.172 120.101 119.950 -0.035 0.000 2.551 165 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 165 F C 0.166 175.903 175.800 -0.103 0.000 1.089 165 F CA -1.574 56.408 58.000 -0.030 0.000 0.915 165 F CB 2.071 41.049 39.000 -0.037 0.000 1.186 165 F HN 0.230 nan 8.300 nan 0.000 0.456 166 N N -0.734 118.066 118.700 0.167 0.000 2.362 166 N HA 0.479 5.219 4.740 -0.000 0.000 0.299 166 N C -0.613 174.941 175.510 0.074 0.000 1.170 166 N CA -0.934 52.154 53.050 0.063 0.000 0.825 166 N CB 1.699 40.229 38.487 0.072 0.000 1.299 166 N HN 0.295 nan 8.380 nan 0.000 0.502 167 V N -0.965 118.966 119.914 0.029 0.000 3.563 167 V HA 0.064 4.184 4.120 -0.000 0.000 0.299 167 V C 0.820 176.983 176.094 0.116 0.000 1.290 167 V CA 0.038 62.378 62.300 0.067 0.000 1.201 167 V CB -1.877 29.952 31.823 0.010 0.000 1.045 167 V HN 0.722 nan 8.190 nan 0.000 0.425 168 K N 2.027 122.499 120.400 0.119 0.000 2.473 168 K HA -0.055 4.265 4.320 -0.000 0.000 0.277 168 K C 0.100 176.758 176.600 0.098 0.000 1.052 168 K CA 0.153 56.497 56.287 0.095 0.000 1.114 168 K CB -0.053 32.501 32.500 0.089 0.000 0.869 168 K HN 0.280 nan 8.250 nan 0.000 0.481 169 L N 5.185 126.454 121.223 0.077 0.000 2.706 169 L HA -0.097 4.243 4.340 -0.000 0.000 0.282 169 L C 1.122 178.030 176.870 0.063 0.000 1.219 169 L CA 1.978 56.861 54.840 0.071 0.000 0.935 169 L CB -0.746 41.351 42.059 0.063 0.000 1.204 169 L HN 1.145 nan 8.230 nan 0.000 0.491 170 G N 1.769 110.602 108.800 0.056 0.000 2.205 170 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 170 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 170 G C 0.596 175.499 174.900 0.006 0.000 0.980 170 G CA 0.549 45.665 45.100 0.027 0.000 0.632 170 G HN 1.029 nan 8.290 nan 0.000 0.533 171 T N -0.024 114.552 114.554 0.038 0.000 2.932 171 T HA 0.702 5.052 4.350 -0.000 0.000 0.312 171 T C 0.669 175.279 174.700 -0.151 0.000 1.071 171 T CA 1.512 63.620 62.100 0.014 0.000 1.128 171 T CB 0.343 69.289 68.868 0.131 0.000 0.984 171 T HN 1.951 nan 8.240 nan 0.000 0.549 172 S N -0.407 115.128 115.700 -0.276 0.000 2.618 172 S HA 0.968 5.437 4.470 -0.000 0.000 0.277 172 S C -0.717 173.558 174.600 -0.542 0.000 1.138 172 S CA -0.131 57.714 58.200 -0.591 0.000 0.844 172 S CB 1.468 64.453 63.200 -0.360 0.000 1.127 172 S HN 1.414 nan 8.310 nan 0.000 0.474 173 K N 0.934 120.898 120.400 -0.726 0.000 2.523 173 K HA 0.727 5.047 4.320 -0.000 0.000 0.257 173 K C -1.292 175.180 176.600 -0.214 0.000 0.932 173 K CA -0.795 55.272 56.287 -0.366 0.000 0.812 173 K CB 1.161 33.404 32.500 -0.429 0.000 1.326 173 K HN 1.409 nan 8.250 nan 0.000 0.433 174 H N -0.995 117.933 119.070 -0.237 0.000 2.865 174 H HA 0.830 5.386 4.556 -0.000 0.000 0.362 174 H C -1.337 173.910 175.328 -0.135 0.000 1.114 174 H CA -0.988 54.943 56.048 -0.194 0.000 1.208 174 H CB 0.767 30.404 29.762 -0.208 0.000 1.727 174 H HN 0.985 nan 8.280 nan 0.000 0.534 175 F N 1.665 121.512 119.950 -0.172 0.000 2.520 175 F HA 0.616 5.143 4.527 -0.000 0.000 0.322 175 F C -1.468 174.237 175.800 -0.159 0.000 1.103 175 F CA -1.340 56.576 58.000 -0.140 0.000 0.926 175 F CB 1.333 40.300 39.000 -0.056 0.000 1.154 175 F HN 0.629 nan 8.300 nan 0.000 0.453 176 Y N 4.664 124.893 120.300 -0.119 0.000 2.313 176 Y HA 0.664 5.214 4.550 -0.000 0.000 0.332 176 Y C 0.571 176.367 175.900 -0.173 0.000 1.071 176 Y CA -0.077 57.941 58.100 -0.136 0.000 1.169 176 Y CB 1.563 39.927 38.460 -0.160 0.000 1.192 176 Y HN 0.926 nan 8.280 nan 0.000 0.487 177 M N 1.042 120.589 119.600 -0.089 0.000 2.813 177 M HA 0.586 5.066 4.480 -0.000 0.000 0.270 177 M C -2.185 173.948 176.300 -0.278 0.000 1.267 177 M CA -0.881 54.330 55.300 -0.149 0.000 0.822 177 M CB 2.015 34.601 32.600 -0.023 0.000 1.671 177 M HN 0.312 nan 8.290 nan 0.000 0.468 178 F N 2.599 122.586 119.950 0.061 0.000 2.421 178 F HA 0.442 4.969 4.527 -0.000 0.000 0.337 178 F C 0.669 176.491 175.800 0.036 0.000 1.105 178 F CA -0.220 57.810 58.000 0.049 0.000 1.049 178 F CB 1.078 40.102 39.000 0.040 0.000 1.139 178 F HN 0.727 nan 8.300 nan 0.000 0.479 179 N N 0.892 119.727 118.700 0.226 0.000 2.443 179 N HA 0.056 4.796 4.740 -0.000 0.000 0.294 179 N C 0.494 176.072 175.510 0.113 0.000 1.289 179 N CA -0.290 52.838 53.050 0.130 0.000 0.966 179 N CB 0.104 38.644 38.487 0.088 0.000 1.122 179 N HN 0.433 nan 8.380 nan 0.000 0.569 180 D N -0.856 119.586 120.400 0.069 0.000 2.221 180 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 180 D C 0.466 176.789 176.300 0.039 0.000 0.982 180 D CA 1.043 55.070 54.000 0.046 0.000 0.857 180 D CB -0.229 40.589 40.800 0.029 0.000 0.934 180 D HN 0.493 nan 8.370 nan 0.000 0.475 181 N N 0.131 118.861 118.700 0.050 0.000 2.336 181 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 181 N C 0.911 176.441 175.510 0.032 0.000 1.113 181 N CA 0.846 53.918 53.050 0.037 0.000 0.858 181 N CB 0.535 39.047 38.487 0.040 0.000 0.970 181 N HN 0.247 nan 8.380 nan 0.000 0.471 182 K N -0.011 120.419 120.400 0.050 0.000 3.291 182 K HA -0.162 4.158 4.320 -0.000 0.000 0.290 182 K C -0.149 176.519 176.600 0.113 0.000 1.235 182 K CA 0.985 57.257 56.287 -0.025 0.000 0.848 182 K CB -2.770 29.644 32.500 -0.144 0.000 1.295 182 K HN 0.338 nan 8.250 nan 0.000 0.497 183 N N -0.035 118.828 118.700 0.272 0.000 2.492 183 N HA 0.624 5.364 4.740 -0.000 0.000 0.289 183 N C 0.460 176.253 175.510 0.473 0.000 1.133 183 N CA 0.343 53.595 53.050 0.337 0.000 0.961 183 N CB 1.671 40.258 38.487 0.167 0.000 1.186 183 N HN 0.823 nan 8.380 nan 0.000 0.493 184 S N 0.586 116.477 115.700 0.319 0.000 2.430 184 S HA 0.501 4.971 4.470 -0.000 0.000 0.282 184 S C 0.341 174.961 174.600 0.034 0.000 1.186 184 S CA -0.588 57.593 58.200 -0.032 0.000 1.060 184 S CB -0.708 62.455 63.200 -0.061 0.000 0.966 184 S HN 0.579 nan 8.310 nan 0.000 0.501 185 V N 1.645 121.547 119.914 -0.019 0.000 2.547 185 V HA 0.913 5.033 4.120 -0.000 0.000 0.299 185 V C 0.350 176.350 176.094 -0.157 0.000 1.040 185 V CA -0.855 61.421 62.300 -0.041 0.000 0.913 185 V CB 1.243 33.057 31.823 -0.014 0.000 0.992 185 V HN 1.232 nan 8.190 nan 0.000 0.449 186 A N 3.967 126.616 122.820 -0.285 0.000 2.292 186 A HA 0.836 5.156 4.320 -0.000 0.000 0.319 186 A C -0.622 176.830 177.584 -0.220 0.000 1.206 186 A CA -0.524 51.218 52.037 -0.492 0.000 0.835 186 A CB 1.174 19.655 19.000 -0.864 0.000 1.164 186 A HN 1.425 nan 8.150 nan 0.000 0.505 187 V N 1.592 121.424 119.914 -0.137 0.000 2.735 187 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 187 V C 0.589 176.699 176.094 0.025 0.000 1.061 187 V CA 0.323 62.621 62.300 -0.003 0.000 0.913 187 V CB 1.866 33.731 31.823 0.070 0.000 1.005 187 V HN 1.477 nan 8.190 nan 0.000 0.428 188 G N 2.143 111.001 108.800 0.097 0.000 2.554 188 G HA2 0.679 4.639 3.960 -0.000 0.000 0.306 188 G HA3 0.679 4.639 3.960 -0.000 0.000 0.306 188 G C -1.939 173.071 174.900 0.184 0.000 1.320 188 G CA -0.311 44.833 45.100 0.072 0.000 0.800 188 G HN 1.069 nan 8.290 nan 0.000 0.481 189 Y N -1.875 118.414 120.300 -0.018 0.000 2.609 189 Y HA 0.827 5.377 4.550 -0.000 0.000 0.342 189 Y C -1.264 174.613 175.900 -0.039 0.000 1.058 189 Y CA -1.600 56.504 58.100 0.007 0.000 1.055 189 Y CB 1.791 40.245 38.460 -0.009 0.000 1.292 189 Y HN 0.501 nan 8.280 nan 0.000 0.476 190 V N 2.166 122.093 119.914 0.023 0.000 2.487 190 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 190 V C 0.366 176.595 176.094 0.226 0.000 1.028 190 V CA -0.540 61.735 62.300 -0.042 0.000 0.860 190 V CB 1.471 33.255 31.823 -0.065 0.000 0.991 190 V HN 1.135 nan 8.190 nan 0.000 0.427 191 G N 2.307 111.269 108.800 0.270 0.000 2.361 191 G HA2 0.262 4.222 3.960 -0.000 0.000 0.260 191 G HA3 0.262 4.222 3.960 -0.000 0.000 0.260 191 G C 0.477 175.454 174.900 0.128 0.000 1.261 191 G CA -0.135 45.125 45.100 0.267 0.000 0.897 191 G HN 0.893 nan 8.290 nan 0.000 0.499 192 C N 2.631 121.989 119.300 0.097 0.000 2.778 192 C HA 0.606 5.066 4.460 -0.000 0.000 0.294 192 C C 1.749 176.777 174.990 0.063 0.000 1.331 192 C CA 0.047 59.107 59.018 0.069 0.000 1.741 192 C CB -1.617 26.152 27.740 0.049 0.000 2.106 192 C HN 1.363 nan 8.230 nan 0.000 0.603 193 G N 1.783 110.622 108.800 0.065 0.000 2.539 193 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 193 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 193 G C 0.776 175.701 174.900 0.041 0.000 1.233 193 G CA 0.306 45.438 45.100 0.053 0.000 0.936 193 G HN 0.401 nan 8.290 nan 0.000 0.571 194 S N -0.986 114.737 115.700 0.037 0.000 2.514 194 S HA 0.330 4.800 4.470 -0.000 0.000 0.223 194 S C 0.911 175.530 174.600 0.032 0.000 1.046 194 S CA 0.718 58.936 58.200 0.030 0.000 0.914 194 S CB 0.687 63.902 63.200 0.026 0.000 0.807 194 S HN 0.963 nan 8.310 nan 0.000 0.497 195 V N 2.924 122.861 119.914 0.037 0.000 2.455 195 V HA 0.376 4.496 4.120 -0.000 0.000 0.273 195 V C 1.336 177.456 176.094 0.043 0.000 1.045 195 V CA -0.134 62.190 62.300 0.039 0.000 0.976 195 V CB 0.600 32.448 31.823 0.042 0.000 0.993 195 V HN 0.399 nan 8.190 nan 0.000 0.475 196 A N 3.069 125.913 122.820 0.040 0.000 2.067 196 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 196 A C 1.164 178.780 177.584 0.053 0.000 1.158 196 A CA 1.252 53.316 52.037 0.044 0.000 0.661 196 A CB -0.601 18.422 19.000 0.038 0.000 0.801 196 A HN 0.961 nan 8.150 nan 0.000 0.452 197 D N -0.072 120.359 120.400 0.052 0.000 2.308 197 D HA 0.551 5.191 4.640 -0.000 0.000 0.242 197 D C -0.840 175.497 176.300 0.061 0.000 1.059 197 D CA -0.593 53.442 54.000 0.058 0.000 0.830 197 D CB 0.885 41.716 40.800 0.051 0.000 1.161 197 D HN 0.044 nan 8.370 nan 0.000 0.494 198 L N 2.149 123.415 121.223 0.072 0.000 2.292 198 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 198 L C 1.245 178.149 176.870 0.057 0.000 1.065 198 L CA -0.813 54.072 54.840 0.075 0.000 0.806 198 L CB 1.281 43.402 42.059 0.103 0.000 1.175 198 L HN 0.640 nan 8.230 nan 0.000 0.431 199 S N 3.040 118.771 115.700 0.052 0.000 2.603 199 S HA 0.095 4.565 4.470 -0.000 0.000 0.268 199 S C 1.195 175.788 174.600 -0.010 0.000 1.317 199 S CA -0.083 58.132 58.200 0.025 0.000 1.012 199 S CB 0.622 63.853 63.200 0.052 0.000 0.926 199 S HN 0.708 nan 8.310 nan 0.000 0.539 200 E N 1.922 122.043 120.200 -0.131 0.000 2.169 200 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 200 E C 1.782 178.390 176.600 0.012 0.000 1.016 200 E CA 2.027 58.232 56.400 -0.326 0.000 0.817 200 E CB -0.790 28.649 29.700 -0.434 0.000 0.736 200 E HN 0.807 nan 8.360 nan 0.000 0.462 201 A N 0.896 123.761 122.820 0.075 0.000 1.935 201 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 201 A C 1.880 179.545 177.584 0.135 0.000 1.178 201 A CA 1.249 53.367 52.037 0.136 0.000 0.640 201 A CB -0.178 18.899 19.000 0.127 0.000 0.825 201 A HN 0.221 nan 8.150 nan 0.000 0.447 202 D N -0.585 119.883 120.400 0.115 0.000 2.117 202 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 202 D C 1.804 178.190 176.300 0.144 0.000 0.982 202 D CA 1.643 55.710 54.000 0.111 0.000 0.828 202 D CB -0.314 40.542 40.800 0.094 0.000 0.967 202 D HN 0.390 nan 8.370 nan 0.000 0.464 203 M N 1.328 121.045 119.600 0.195 0.000 2.175 203 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 203 M C 2.006 178.472 176.300 0.277 0.000 1.063 203 M CA 1.321 56.790 55.300 0.282 0.000 1.119 203 M CB -0.192 32.654 32.600 0.409 0.000 1.377 203 M HN -0.273 nan 8.290 nan 0.000 0.415 204 K N -0.092 120.489 120.400 0.302 0.000 2.063 204 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 204 K C 2.182 178.838 176.600 0.094 0.000 1.048 204 K CA 1.857 58.254 56.287 0.183 0.000 0.928 204 K CB -0.791 31.833 32.500 0.208 0.000 0.713 204 K HN 0.607 nan 8.250 nan 0.000 0.442 205 R N -0.026 120.535 120.500 0.102 0.000 2.115 205 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 205 R C 2.391 178.718 176.300 0.045 0.000 1.111 205 R CA 1.276 57.415 56.100 0.065 0.000 0.976 205 R CB -0.539 29.802 30.300 0.069 0.000 0.870 205 R HN 0.159 nan 8.270 nan 0.000 0.445 206 V N 0.450 120.405 119.914 0.069 0.000 2.307 206 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 206 V C 2.337 178.439 176.094 0.013 0.000 1.045 206 V CA 1.517 63.851 62.300 0.057 0.000 1.024 206 V CB -0.308 31.579 31.823 0.107 0.000 0.651 206 V HN 0.097 nan 8.190 nan 0.000 0.449 207 V N -0.214 119.694 119.914 -0.009 0.000 2.407 207 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 207 V C 2.309 178.310 176.094 -0.155 0.000 1.055 207 V CA 1.790 63.996 62.300 -0.157 0.000 1.049 207 V CB -0.482 31.179 31.823 -0.271 0.000 0.662 207 V HN 0.440 nan 8.190 nan 0.000 0.455 208 L N -0.065 121.107 121.223 -0.084 0.000 2.083 208 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 208 L C 2.715 179.534 176.870 -0.084 0.000 1.083 208 L CA 1.904 56.703 54.840 -0.068 0.000 0.752 208 L CB -0.672 41.377 42.059 -0.016 0.000 0.899 208 L HN 0.452 nan 8.230 nan 0.000 0.433 209 S N 0.210 115.864 115.700 -0.077 0.000 2.368 209 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 209 S C 1.989 176.498 174.600 -0.152 0.000 1.029 209 S CA 1.021 59.164 58.200 -0.094 0.000 0.988 209 S CB -0.217 62.937 63.200 -0.077 0.000 0.838 209 S HN 0.256 nan 8.310 nan 0.000 0.462 210 L N 1.902 123.025 121.223 -0.167 0.000 2.013 210 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 210 L C 2.422 179.112 176.870 -0.301 0.000 1.073 210 L CA 1.805 56.509 54.840 -0.228 0.000 0.753 210 L CB -0.983 40.950 42.059 -0.209 0.000 0.890 210 L HN 0.269 nan 8.230 nan 0.000 0.432 211 V N -1.030 118.701 119.914 -0.306 0.000 2.515 211 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 211 V C 2.454 178.340 176.094 -0.347 0.000 1.058 211 V CA 1.979 64.034 62.300 -0.408 0.000 1.064 211 V CB -0.844 30.773 31.823 -0.344 0.000 0.675 211 V HN 0.540 nan 8.190 nan 0.000 0.461 212 T N 0.057 114.501 114.554 -0.183 0.000 2.720 212 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 212 T C 1.868 176.503 174.700 -0.109 0.000 1.037 212 T CA 1.943 63.995 62.100 -0.080 0.000 1.144 212 T CB -0.280 68.556 68.868 -0.054 0.000 0.864 212 T HN 0.354 nan 8.240 nan 0.000 0.444 213 M N 0.282 119.754 119.600 -0.214 0.000 2.132 213 M HA 0.031 4.511 4.480 -0.000 0.000 0.263 213 M C 2.231 178.385 176.300 -0.245 0.000 1.065 213 M CA 1.405 56.525 55.300 -0.300 0.000 1.122 213 M CB -0.554 31.745 32.600 -0.503 0.000 1.365 213 M HN 0.204 nan 8.290 nan 0.000 0.411 214 L N -1.182 119.861 121.223 -0.299 0.000 2.141 214 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 214 L C 2.096 178.934 176.870 -0.053 0.000 1.094 214 L CA 1.362 56.034 54.840 -0.280 0.000 0.763 214 L CB -0.817 40.859 42.059 -0.639 0.000 0.908 214 L HN 0.407 nan 8.230 nan 0.000 0.437 215 H N -0.929 118.124 119.070 -0.029 0.000 2.529 215 H HA -0.059 4.497 4.556 -0.000 0.000 0.277 215 H C 1.191 176.502 175.328 -0.028 0.000 0.999 215 H CA 0.760 56.803 56.048 -0.008 0.000 1.256 215 H CB 0.258 30.013 29.762 -0.012 0.000 1.402 215 H HN 0.516 nan 8.280 nan 0.000 0.566 216 D N -0.005 120.446 120.400 0.085 0.000 2.571 216 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 216 D C -0.200 176.145 176.300 0.075 0.000 1.267 216 D CA -0.419 53.621 54.000 0.065 0.000 0.823 216 D CB 0.294 41.132 40.800 0.063 0.000 1.056 216 D HN 0.235 nan 8.370 nan 0.000 0.494 217 N N 0.194 118.934 118.700 0.066 0.000 2.296 217 N HA 0.240 4.980 4.740 -0.000 0.000 0.294 217 N C -1.131 174.424 175.510 0.075 0.000 1.033 217 N CA -0.464 52.649 53.050 0.105 0.000 0.839 217 N CB 2.234 40.798 38.487 0.127 0.000 1.395 217 N HN 0.021 nan 8.380 nan 0.000 0.479 218 K N 2.506 122.951 120.400 0.075 0.000 2.262 218 K HA 0.392 4.712 4.320 -0.000 0.000 0.288 218 K C 0.083 176.734 176.600 0.085 0.000 1.090 218 K CA -0.286 56.037 56.287 0.061 0.000 0.918 218 K CB -0.558 31.965 32.500 0.039 0.000 1.139 218 K HN 0.387 nan 8.250 nan 0.000 0.462 219 L N 0.863 122.135 121.223 0.082 0.000 2.381 219 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 219 L C 1.437 178.367 176.870 0.100 0.000 0.997 219 L CA -0.746 54.146 54.840 0.086 0.000 0.818 219 L CB 2.300 44.393 42.059 0.056 0.000 1.310 219 L HN 0.620 nan 8.230 nan 0.000 0.416 220 S N -0.681 115.085 115.700 0.109 0.000 2.486 220 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 220 S C 0.573 175.291 174.600 0.196 0.000 1.011 220 S CA 0.013 58.304 58.200 0.151 0.000 0.921 220 S CB 0.286 63.578 63.200 0.153 0.000 0.785 220 S HN 0.370 nan 8.310 nan 0.000 0.517 221 K N 0.263 120.744 120.400 0.135 0.000 2.498 221 K HA 0.692 5.012 4.320 -0.000 0.000 0.254 221 K C -2.078 174.555 176.600 0.054 0.000 0.933 221 K CA -0.908 55.457 56.287 0.130 0.000 0.806 221 K CB 1.543 34.105 32.500 0.103 0.000 1.301 221 K HN 0.388 nan 8.250 nan 0.000 0.432 222 L N 2.638 123.887 121.223 0.044 0.000 2.362 222 L HA 0.762 5.102 4.340 -0.000 0.000 0.275 222 L C -0.350 176.532 176.870 0.020 0.000 0.998 222 L CA 0.198 55.029 54.840 -0.015 0.000 0.820 222 L CB 2.168 44.180 42.059 -0.077 0.000 1.270 222 L HN 0.923 nan 8.230 nan 0.000 0.415 223 T N 2.456 117.008 114.554 -0.004 0.000 2.824 223 T HA 0.773 5.123 4.350 -0.000 0.000 0.282 223 T C -0.876 173.808 174.700 -0.026 0.000 0.993 223 T CA -0.631 61.489 62.100 0.034 0.000 0.967 223 T CB 1.396 70.321 68.868 0.095 0.000 0.960 223 T HN 0.415 nan 8.240 nan 0.000 0.441 224 V N 3.835 123.771 119.914 0.035 0.000 2.459 224 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 224 V C -0.314 175.797 176.094 0.029 0.000 1.029 224 V CA -0.761 61.526 62.300 -0.022 0.000 0.874 224 V CB 1.851 33.721 31.823 0.079 0.000 0.985 224 V HN 0.906 nan 8.190 nan 0.000 0.438 225 V N 5.059 124.882 119.914 -0.151 0.000 2.378 225 V HA 0.433 4.553 4.120 -0.000 0.000 0.288 225 V C -0.589 175.500 176.094 -0.009 0.000 1.016 225 V CA -0.503 61.786 62.300 -0.018 0.000 0.840 225 V CB 1.327 33.017 31.823 -0.222 0.000 0.994 225 V HN 0.665 nan 8.190 nan 0.000 0.431 226 F N 3.338 123.267 119.950 -0.035 0.000 2.439 226 F HA 0.328 4.855 4.527 -0.000 0.000 0.356 226 F C 1.290 177.090 175.800 -0.001 0.000 1.161 226 F CA -0.051 57.908 58.000 -0.070 0.000 1.151 226 F CB 0.570 39.470 39.000 -0.166 0.000 1.222 226 F HN 0.545 nan 8.300 nan 0.000 0.558 227 E N 5.365 125.624 120.200 0.099 0.000 2.609 227 E HA 0.231 4.581 4.350 -0.000 0.000 0.208 227 E C -0.340 176.301 176.600 0.068 0.000 1.013 227 E CA 0.004 56.462 56.400 0.096 0.000 1.093 227 E CB 0.373 30.132 29.700 0.098 0.000 1.129 227 E HN 0.571 nan 8.360 nan 0.000 0.450 228 I N -2.867 117.757 120.570 0.091 0.000 2.894 228 I HA 0.435 4.605 4.170 -0.000 0.000 0.302 228 I C -1.044 175.151 176.117 0.129 0.000 1.188 228 I CA -1.469 59.884 61.300 0.089 0.000 1.014 228 I CB 1.897 39.937 38.000 0.066 0.000 1.242 228 I HN -0.241 nan 8.210 nan 0.000 0.430 229 N N 3.067 121.829 118.700 0.104 0.000 2.444 229 N HA 0.550 5.290 4.740 -0.000 0.000 0.271 229 N C -0.794 174.792 175.510 0.127 0.000 1.069 229 N CA -0.543 52.569 53.050 0.103 0.000 0.965 229 N CB 1.845 40.380 38.487 0.080 0.000 1.092 229 N HN 0.586 nan 8.380 nan 0.000 0.476 230 V N -1.137 118.854 119.914 0.129 0.000 2.638 230 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 230 V C -0.084 176.131 176.094 0.201 0.000 1.052 230 V CA -1.205 61.191 62.300 0.159 0.000 0.885 230 V CB 1.796 33.737 31.823 0.196 0.000 0.999 230 V HN 0.534 nan 8.190 nan 0.000 0.424 231 D N 2.846 123.353 120.400 0.178 0.000 2.567 231 D HA 0.055 4.695 4.640 -0.000 0.000 0.228 231 D C 1.502 177.960 176.300 0.263 0.000 1.185 231 D CA 1.186 55.285 54.000 0.165 0.000 0.874 231 D CB 1.445 42.319 40.800 0.124 0.000 1.219 231 D HN 0.976 nan 8.370 nan 0.000 0.494 232 K N 3.307 123.789 120.400 0.138 0.000 2.063 232 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 232 K C 1.660 178.404 176.600 0.240 0.000 1.048 232 K CA 1.551 57.925 56.287 0.145 0.000 0.928 232 K CB -0.587 31.870 32.500 -0.072 0.000 0.713 232 K HN 0.480 nan 8.250 nan 0.000 0.442 233 N N 0.206 119.004 118.700 0.163 0.000 2.142 233 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 233 N C 1.758 177.403 175.510 0.224 0.000 1.023 233 N CA 1.463 54.611 53.050 0.163 0.000 0.852 233 N CB -0.236 38.312 38.487 0.103 0.000 0.998 233 N HN 0.328 nan 8.380 nan 0.000 0.424 234 L N 0.246 121.605 121.223 0.227 0.000 2.109 234 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 234 L C 2.029 179.122 176.870 0.371 0.000 1.086 234 L CA 1.134 56.133 54.840 0.264 0.000 0.760 234 L CB -0.815 41.361 42.059 0.196 0.000 0.910 234 L HN 0.007 nan 8.230 nan 0.000 0.437 235 F N 0.462 120.516 119.950 0.174 0.000 2.095 235 F HA -0.229 4.297 4.527 -0.000 0.000 0.298 235 F C 2.755 178.655 175.800 0.167 0.000 1.104 235 F CA 2.040 60.090 58.000 0.083 0.000 1.232 235 F CB -0.390 38.574 39.000 -0.060 0.000 0.987 235 F HN 0.056 nan 8.300 nan 0.000 0.475 236 R N -0.622 119.956 120.500 0.130 0.000 2.091 236 R HA -0.248 4.091 4.340 -0.000 0.000 0.238 236 R C 2.424 178.732 176.300 0.013 0.000 1.136 236 R CA 1.988 58.081 56.100 -0.013 0.000 0.959 236 R CB -0.914 29.442 30.300 0.093 0.000 0.856 236 R HN 0.438 nan 8.270 nan 0.000 0.437 237 F N 0.576 120.541 119.950 0.026 0.000 2.095 237 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 237 F C 1.925 177.726 175.800 0.002 0.000 1.104 237 F CA 1.722 59.747 58.000 0.041 0.000 1.232 237 F CB -0.642 38.405 39.000 0.078 0.000 0.987 237 F HN 0.050 nan 8.300 nan 0.000 0.475 238 F N 0.504 120.440 119.950 -0.023 0.000 2.063 238 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 238 F C 1.929 177.487 175.800 -0.403 0.000 1.109 238 F CA 1.866 59.767 58.000 -0.165 0.000 1.212 238 F CB -0.818 38.166 39.000 -0.026 0.000 0.973 238 F HN 0.002 nan 8.300 nan 0.000 0.480 239 L N 0.855 121.813 121.223 -0.441 0.000 1.989 239 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 239 L C 2.438 178.779 176.870 -0.882 0.000 1.071 239 L CA 2.172 56.528 54.840 -0.805 0.000 0.749 239 L CB -1.421 40.233 42.059 -0.673 0.000 0.890 239 L HN 0.324 nan 8.230 nan 0.000 0.431 240 E N -1.798 118.147 120.200 -0.425 0.000 2.110 240 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 240 E C 1.904 178.410 176.600 -0.158 0.000 0.988 240 E CA 1.628 57.960 56.400 -0.113 0.000 0.804 240 E CB -0.431 29.289 29.700 0.033 0.000 0.745 240 E HN 0.445 nan 8.360 nan 0.000 0.458 241 T N 1.753 116.047 114.554 -0.432 0.000 2.777 241 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 241 T C 1.846 176.352 174.700 -0.323 0.000 1.040 241 T CA 0.747 62.600 62.100 -0.411 0.000 1.141 241 T CB -0.208 68.223 68.868 -0.729 0.000 0.868 241 T HN 0.028 nan 8.240 nan 0.000 0.444 242 L N 0.766 121.644 121.223 -0.574 0.000 1.976 242 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 242 L C 1.968 178.692 176.870 -0.243 0.000 1.071 242 L CA 1.838 56.344 54.840 -0.557 0.000 0.746 242 L CB -0.950 40.576 42.059 -0.890 0.000 0.890 242 L HN 0.104 nan 8.230 nan 0.000 0.432 243 F N -0.850 118.916 119.950 -0.306 0.000 2.063 243 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 243 F C 2.562 178.160 175.800 -0.335 0.000 1.109 243 F CA 1.776 59.492 58.000 -0.472 0.000 1.212 243 F CB -1.737 36.779 39.000 -0.805 0.000 0.973 243 F HN 0.215 nan 8.300 nan 0.000 0.480 244 Y N 1.104 121.476 120.300 0.120 0.000 2.114 244 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 244 Y C 2.423 178.394 175.900 0.119 0.000 1.143 244 Y CA 1.945 60.202 58.100 0.261 0.000 1.135 244 Y CB -0.377 38.211 38.460 0.213 0.000 0.980 244 Y HN -0.024 nan 8.280 nan 0.000 0.499 245 E N -0.839 119.395 120.200 0.057 0.000 2.072 245 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 245 E C 2.062 178.696 176.600 0.057 0.000 0.985 245 E CA 1.208 57.607 56.400 -0.002 0.000 0.801 245 E CB -0.932 28.768 29.700 -0.000 0.000 0.750 245 E HN 0.564 nan 8.360 nan 0.000 0.452 246 Y N 1.270 121.494 120.300 -0.127 0.000 2.145 246 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 246 Y C 1.179 177.165 175.900 0.144 0.000 1.145 246 Y CA 0.584 58.630 58.100 -0.089 0.000 1.148 246 Y CB -0.396 38.002 38.460 -0.104 0.000 0.981 246 Y HN 0.010 nan 8.280 nan 0.000 0.507 247 M N 1.535 121.112 119.600 -0.038 0.000 2.248 247 M HA 0.135 4.615 4.480 -0.000 0.000 0.345 247 M C -0.148 176.090 176.300 -0.104 0.000 1.243 247 M CA 0.416 55.595 55.300 -0.201 0.000 1.090 247 M CB 0.096 32.410 32.600 -0.477 0.000 1.683 247 M HN 0.310 nan 8.290 nan 0.000 0.450 248 T N 1.146 115.695 114.554 -0.009 0.000 2.841 248 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 248 T C -0.828 173.899 174.700 0.046 0.000 1.000 248 T CA -1.046 61.051 62.100 -0.006 0.000 0.977 248 T CB 1.163 69.987 68.868 -0.073 0.000 0.979 248 T HN 0.624 nan 8.240 nan 0.000 0.446 249 D N 1.951 122.395 120.400 0.074 0.000 2.380 249 D HA 0.212 4.852 4.640 -0.000 0.000 0.230 249 D C 0.382 176.697 176.300 0.025 0.000 1.154 249 D CA -0.462 53.598 54.000 0.099 0.000 0.859 249 D CB 0.821 41.683 40.800 0.103 0.000 1.045 249 D HN 0.699 nan 8.370 nan 0.000 0.495 250 E N 2.876 123.069 120.200 -0.012 0.000 2.569 250 E HA 0.128 4.478 4.350 -0.000 0.000 0.205 250 E C 1.269 177.794 176.600 -0.126 0.000 1.006 250 E CA -0.202 56.173 56.400 -0.042 0.000 0.985 250 E CB 0.687 30.370 29.700 -0.029 0.000 1.060 250 E HN 0.364 nan 8.360 nan 0.000 0.460 251 R N -0.130 120.213 120.500 -0.263 0.000 2.152 251 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 251 R C 0.973 176.846 176.300 -0.712 0.000 1.117 251 R CA 1.188 56.956 56.100 -0.553 0.000 0.981 251 R CB -0.001 29.776 30.300 -0.871 0.000 0.870 251 R HN 0.150 nan 8.270 nan 0.000 0.451 252 F N 0.468 120.347 119.950 -0.119 0.000 2.695 252 F HA 0.185 4.712 4.527 -0.000 0.000 0.303 252 F C 0.412 176.165 175.800 -0.077 0.000 1.091 252 F CA -0.300 57.615 58.000 -0.141 0.000 1.300 252 F CB 0.432 39.319 39.000 -0.188 0.000 1.071 252 F HN -0.367 nan 8.300 nan 0.000 0.578 253 K N 1.464 121.881 120.400 0.029 0.000 2.218 253 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 253 K C 0.560 177.162 176.600 0.003 0.000 1.022 253 K CA -0.089 56.210 56.287 0.020 0.000 0.946 253 K CB 1.344 33.844 32.500 -0.000 0.000 1.000 253 K HN 0.130 nan 8.250 nan 0.000 0.468 263 Y N 1.214 121.503 120.300 -0.018 0.000 2.301 263 Y HA 0.514 5.064 4.550 -0.000 0.000 0.328 263 Y C 1.466 177.412 175.900 0.077 0.000 1.242 263 Y CA -0.303 57.798 58.100 0.002 0.000 1.323 263 Y CB 0.921 39.286 38.460 -0.159 0.000 1.266 263 Y HN 0.537 nan 8.280 nan 0.000 0.527 264 I N -0.422 120.356 120.570 0.346 0.000 2.993 264 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 264 I C 0.671 176.858 176.117 0.118 0.000 1.215 264 I CA 0.016 61.443 61.300 0.212 0.000 1.393 264 I CB 0.713 38.820 38.000 0.179 0.000 1.371 264 I HN 0.738 nan 8.210 nan 0.000 0.602 265 K N 4.222 124.646 120.400 0.040 0.000 2.380 265 K HA 0.252 4.572 4.320 -0.000 0.000 0.198 265 K C 0.411 176.703 176.600 -0.513 0.000 1.070 265 K CA 0.305 56.469 56.287 -0.204 0.000 1.040 265 K CB -0.183 32.195 32.500 -0.203 0.000 0.903 265 K HN 0.863 nan 8.250 nan 0.000 0.549 266 H N -1.187 117.920 119.070 0.063 0.000 2.865 266 H HA 0.539 5.095 4.556 -0.000 0.000 0.362 266 H C -1.841 173.525 175.328 0.064 0.000 1.114 266 H CA -1.151 54.932 56.048 0.059 0.000 1.208 266 H CB 1.860 31.658 29.762 0.059 0.000 1.727 266 H HN 0.137 nan 8.280 nan 0.000 0.534 267 L N 1.692 123.019 121.223 0.173 0.000 2.381 267 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 267 L C -0.331 176.616 176.870 0.128 0.000 0.988 267 L CA -0.178 54.743 54.840 0.135 0.000 0.824 267 L CB 1.854 43.993 42.059 0.132 0.000 1.263 267 L HN 0.779 nan 8.230 nan 0.000 0.410 268 G N 3.933 112.806 108.800 0.122 0.000 2.452 268 G HA2 0.643 4.603 3.960 -0.000 0.000 0.324 268 G HA3 0.643 4.603 3.960 -0.000 0.000 0.324 268 G C -1.732 173.209 174.900 0.069 0.000 1.214 268 G CA -0.528 44.641 45.100 0.114 0.000 0.947 268 G HN 0.489 nan 8.290 nan 0.000 0.478 269 V N 2.120 122.026 119.914 -0.013 0.000 2.483 269 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 269 V C -1.306 174.743 176.094 -0.076 0.000 1.027 269 V CA -0.770 61.556 62.300 0.044 0.000 0.855 269 V CB 1.348 33.240 31.823 0.116 0.000 0.995 269 V HN 0.708 nan 8.190 nan 0.000 0.424 270 Y N 4.947 125.344 120.300 0.162 0.000 2.385 270 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 270 Y C 0.580 176.521 175.900 0.068 0.000 0.965 270 Y CA 0.029 58.206 58.100 0.127 0.000 1.180 270 Y CB 1.790 40.302 38.460 0.088 0.000 1.139 270 Y HN 0.674 nan 8.280 nan 0.000 0.502 271 I N 1.706 122.323 120.570 0.078 0.000 3.818 271 I HA 0.329 4.499 4.170 -0.000 0.000 0.242 271 I C -0.576 175.522 176.117 -0.032 0.000 1.111 271 I CA 0.213 61.442 61.300 -0.119 0.000 1.576 271 I CB 0.790 38.404 38.000 -0.644 0.000 1.572 271 I HN 0.648 nan 8.210 nan 0.000 0.450 272 N N 2.109 120.805 118.700 -0.007 0.000 4.969 272 N HA -0.117 4.623 4.740 -0.000 0.000 0.117 272 N C -1.324 174.235 175.510 0.081 0.000 2.105 272 N CA 0.248 53.323 53.050 0.041 0.000 2.620 272 N CB -0.655 37.855 38.487 0.038 0.000 0.476 272 N HN 0.462 nan 8.380 nan 0.000 0.705 273 N N 0.223 118.965 118.700 0.070 0.000 2.758 273 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 273 N C 1.106 176.668 175.510 0.087 0.000 1.076 273 N CA 1.133 54.217 53.050 0.057 0.000 0.696 273 N CB -1.248 37.259 38.487 0.033 0.000 0.979 273 N HN 0.740 nan 8.380 nan 0.000 0.550 274 A N -0.065 122.790 122.820 0.058 0.000 1.958 274 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 274 A C 2.117 179.703 177.584 0.004 0.000 1.178 274 A CA 2.831 54.882 52.037 0.022 0.000 0.642 274 A CB -0.892 18.093 19.000 -0.026 0.000 0.816 274 A HN 0.680 nan 8.150 nan 0.000 0.453 275 D N -1.871 118.517 120.400 -0.021 0.000 2.310 275 D HA -0.026 4.614 4.640 -0.000 0.000 0.212 275 D C 1.853 178.097 176.300 -0.094 0.000 0.965 275 D CA 1.650 55.621 54.000 -0.049 0.000 0.879 275 D CB -1.058 39.719 40.800 -0.038 0.000 0.921 275 D HN 0.449 nan 8.370 nan 0.000 0.510 276 T N -0.927 113.535 114.554 -0.153 0.000 2.788 276 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 276 T C 1.223 175.670 174.700 -0.422 0.000 1.044 276 T CA 1.189 63.085 62.100 -0.340 0.000 1.139 276 T CB -0.338 68.194 68.868 -0.559 0.000 0.867 276 T HN 0.724 nan 8.240 nan 0.000 0.454 277 Y N 0.537 120.688 120.300 -0.248 0.000 2.449 277 Y HA 0.288 4.838 4.550 -0.000 0.000 0.254 277 Y C 2.385 178.202 175.900 -0.139 0.000 1.140 277 Y CA 0.225 58.126 58.100 -0.333 0.000 1.272 277 Y CB -0.285 37.666 38.460 -0.848 0.000 1.114 277 Y HN 0.106 nan 8.280 nan 0.000 0.525 278 K N 0.959 121.369 120.400 0.018 0.000 2.057 278 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 278 K C 1.879 178.510 176.600 0.051 0.000 1.049 278 K CA 1.785 58.090 56.287 0.029 0.000 0.931 278 K CB -1.513 30.975 32.500 -0.020 0.000 0.714 278 K HN 0.486 nan 8.250 nan 0.000 0.440 279 E N 1.673 121.885 120.200 0.020 0.000 2.331 279 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 279 E C 1.896 178.523 176.600 0.044 0.000 1.008 279 E CA 1.268 57.678 56.400 0.016 0.000 0.843 279 E CB -0.457 29.234 29.700 -0.015 0.000 0.761 279 E HN 0.744 nan 8.360 nan 0.000 0.507 280 E N -0.044 120.225 120.200 0.114 0.000 2.216 280 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 280 E C 2.311 178.991 176.600 0.133 0.000 0.988 280 E CA 0.859 57.352 56.400 0.154 0.000 0.834 280 E CB -0.100 29.816 29.700 0.359 0.000 0.772 280 E HN 0.471 nan 8.360 nan 0.000 0.479 281 V N 2.025 122.039 119.914 0.167 0.000 2.233 281 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 281 V C 2.254 178.426 176.094 0.130 0.000 1.050 281 V CA 1.844 64.233 62.300 0.148 0.000 1.010 281 V CB -0.319 31.591 31.823 0.145 0.000 0.637 281 V HN 0.158 nan 8.190 nan 0.000 0.444 282 E N -0.218 120.036 120.200 0.090 0.000 2.152 282 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 282 E C 2.152 178.792 176.600 0.066 0.000 0.983 282 E CA 0.837 57.288 56.400 0.085 0.000 0.818 282 E CB -0.266 29.468 29.700 0.057 0.000 0.758 282 E HN 0.561 nan 8.360 nan 0.000 0.467 283 K N 0.739 121.136 120.400 -0.005 0.000 2.063 283 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 283 K C 2.012 178.517 176.600 -0.157 0.000 1.048 283 K CA 1.266 57.468 56.287 -0.143 0.000 0.928 283 K CB -0.030 32.331 32.500 -0.230 0.000 0.713 283 K HN 0.057 nan 8.250 nan 0.000 0.442 284 A N 1.213 124.023 122.820 -0.016 0.000 1.930 284 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 284 A C 2.075 179.869 177.584 0.350 0.000 1.175 284 A CA 1.618 53.718 52.037 0.105 0.000 0.627 284 A CB -0.473 18.554 19.000 0.044 0.000 0.815 284 A HN 0.398 nan 8.150 nan 0.000 0.443 285 R N -0.534 120.178 120.500 0.354 0.000 2.090 285 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 285 R C 1.748 178.318 176.300 0.449 0.000 1.110 285 R CA 1.610 57.938 56.100 0.378 0.000 0.973 285 R CB -0.444 29.952 30.300 0.159 0.000 0.869 285 R HN 0.228 nan 8.270 nan 0.000 0.440 286 V N 0.246 120.394 119.914 0.390 0.000 2.358 286 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 286 V C 1.915 178.388 176.094 0.632 0.000 1.047 286 V CA 1.504 64.112 62.300 0.513 0.000 1.035 286 V CB -0.659 31.351 31.823 0.311 0.000 0.658 286 V HN 0.320 nan 8.190 nan 0.000 0.452 287 Y N -0.325 120.142 120.300 0.278 0.000 2.181 287 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 287 Y C 2.496 178.522 175.900 0.209 0.000 1.146 287 Y CA 1.221 59.443 58.100 0.204 0.000 1.164 287 Y CB -1.313 37.232 38.460 0.141 0.000 0.982 287 Y HN 0.476 nan 8.280 nan 0.000 0.515 288 Y N -0.393 120.136 120.300 0.381 0.000 2.165 288 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 288 Y C 2.285 178.379 175.900 0.323 0.000 1.155 288 Y CA 1.684 59.976 58.100 0.321 0.000 1.164 288 Y CB -1.093 37.586 38.460 0.365 0.000 0.978 288 Y HN 0.053 nan 8.280 nan 0.000 0.513 289 F N 0.776 120.572 119.950 -0.257 0.000 2.234 289 F HA 0.148 4.675 4.527 -0.000 0.000 0.296 289 F C 2.405 178.052 175.800 -0.256 0.000 1.089 289 F CA 1.395 59.107 58.000 -0.480 0.000 1.343 289 F CB -0.818 38.010 39.000 -0.287 0.000 1.040 289 F HN 0.067 nan 8.300 nan 0.000 0.498 290 G N -0.425 108.319 108.800 -0.093 0.000 2.469 290 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 290 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 290 G C 1.602 176.407 174.900 -0.158 0.000 1.136 290 G CA 1.597 46.674 45.100 -0.038 0.000 0.759 290 G HN 0.401 nan 8.290 nan 0.000 0.562 291 T N -0.509 113.956 114.554 -0.149 0.000 2.770 291 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 291 T C 2.013 176.659 174.700 -0.090 0.000 1.039 291 T CA 1.200 63.199 62.100 -0.168 0.000 1.142 291 T CB -0.313 68.417 68.868 -0.229 0.000 0.868 291 T HN 0.321 nan 8.240 nan 0.000 0.435 292 Y N 0.748 120.920 120.300 -0.213 0.000 2.200 292 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 292 Y C 2.245 177.939 175.900 -0.343 0.000 1.137 292 Y CA 0.611 58.632 58.100 -0.130 0.000 1.163 292 Y CB -0.617 37.646 38.460 -0.329 0.000 0.988 292 Y HN 0.282 nan 8.280 nan 0.000 0.518 293 Y N 0.327 120.075 120.300 -0.919 0.000 2.128 293 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 293 Y C 2.468 178.069 175.900 -0.499 0.000 1.154 293 Y CA 2.089 59.647 58.100 -0.903 0.000 1.149 293 Y CB -0.847 36.922 38.460 -1.153 0.000 0.976 293 Y HN 0.130 nan 8.280 nan 0.000 0.505 294 A N -1.134 121.502 122.820 -0.307 0.000 1.933 294 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 294 A C 2.481 179.922 177.584 -0.237 0.000 1.175 294 A CA 1.876 53.776 52.037 -0.227 0.000 0.628 294 A CB -1.325 17.621 19.000 -0.091 0.000 0.814 294 A HN 0.518 nan 8.150 nan 0.000 0.444 295 S N -0.915 114.655 115.700 -0.217 0.000 2.383 295 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 295 S C 2.142 176.597 174.600 -0.241 0.000 1.026 295 S CA 1.532 59.655 58.200 -0.129 0.000 0.981 295 S CB -0.380 62.850 63.200 0.049 0.000 0.818 295 S HN 0.668 nan 8.310 nan 0.000 0.472 296 Q N 0.298 119.811 119.800 -0.479 0.000 2.061 296 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 296 Q C 2.278 178.097 176.000 -0.301 0.000 0.984 296 Q CA 1.884 57.411 55.803 -0.461 0.000 0.846 296 Q CB -0.365 27.975 28.738 -0.663 0.000 0.902 296 Q HN 0.540 nan 8.270 nan 0.000 0.421 297 L N 0.068 121.058 121.223 -0.389 0.000 2.046 297 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 297 L C 2.336 179.147 176.870 -0.099 0.000 1.077 297 L CA 0.932 55.616 54.840 -0.261 0.000 0.747 297 L CB -0.431 41.434 42.059 -0.323 0.000 0.896 297 L HN 0.252 nan 8.230 nan 0.000 0.432 298 I N 0.044 120.579 120.570 -0.058 0.000 2.179 298 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 298 I C 2.776 178.980 176.117 0.144 0.000 1.088 298 I CA 1.304 62.648 61.300 0.074 0.000 1.357 298 I CB -0.469 37.615 38.000 0.141 0.000 1.051 298 I HN 0.190 nan 8.210 nan 0.000 0.409 299 A N 0.878 123.769 122.820 0.119 0.000 1.968 299 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 299 A C 1.651 179.256 177.584 0.036 0.000 1.169 299 A CA 0.717 52.845 52.037 0.151 0.000 0.638 299 A CB -0.721 18.346 19.000 0.111 0.000 0.812 299 A HN 0.350 nan 8.150 nan 0.000 0.446 300 A N 1.431 124.272 122.820 0.035 0.000 2.540 300 A HA 0.400 4.720 4.320 -0.000 0.000 0.264 300 A C -1.931 175.592 177.584 -0.103 0.000 1.080 300 A CA -0.772 51.256 52.037 -0.015 0.000 0.776 300 A CB -0.658 18.394 19.000 0.086 0.000 1.011 300 A HN 0.326 nan 8.150 nan 0.000 0.514 301 P HA -0.017 nan 4.420 nan 0.000 0.272 301 P C 1.019 178.299 177.300 -0.032 0.000 1.239 301 P CA 0.109 63.114 63.100 -0.159 0.000 0.807 301 P CB 0.370 31.936 31.700 -0.224 0.000 0.951 302 S N -0.260 115.415 115.700 -0.042 0.000 2.522 302 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 302 S C 1.414 175.973 174.600 -0.068 0.000 0.986 302 S CA 0.735 58.912 58.200 -0.039 0.000 0.929 302 S CB -0.855 62.286 63.200 -0.098 0.000 0.769 302 S HN 0.609 nan 8.310 nan 0.000 0.529 303 N N 0.626 119.309 118.700 -0.027 0.000 2.333 303 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 303 N C 1.118 176.565 175.510 -0.105 0.000 1.018 303 N CA 1.138 54.158 53.050 -0.050 0.000 0.882 303 N CB -0.637 37.822 38.487 -0.046 0.000 0.984 303 N HN 0.486 nan 8.380 nan 0.000 0.434 304 Y N -0.090 120.169 120.300 -0.069 0.000 2.479 304 Y HA 0.265 4.815 4.550 -0.000 0.000 0.283 304 Y C 0.840 176.709 175.900 -0.051 0.000 1.109 304 Y CA -0.093 57.999 58.100 -0.013 0.000 1.239 304 Y CB 0.337 38.851 38.460 0.090 0.000 1.108 304 Y HN 0.111 nan 8.280 nan 0.000 0.548 305 C N 3.140 122.482 119.300 0.071 0.000 2.250 305 C HA 0.494 4.954 4.460 -0.000 0.000 0.319 305 C C -0.333 174.584 174.990 -0.121 0.000 1.124 305 C CA -0.936 58.073 59.018 -0.016 0.000 1.527 305 C CB -2.383 25.362 27.740 0.007 0.000 2.001 305 C HN 0.554 nan 8.230 nan 0.000 0.435 306 N N 4.213 122.766 118.700 -0.246 0.000 2.653 306 N HA 0.681 5.421 4.740 -0.000 0.000 0.294 306 N C -2.447 172.901 175.510 -0.269 0.000 1.305 306 N CA -1.636 51.149 53.050 -0.442 0.000 0.827 306 N CB 0.658 38.436 38.487 -1.182 0.000 1.415 306 N HN 0.082 nan 8.380 nan 0.000 0.546 307 P HA -0.142 nan 4.420 nan 0.000 0.216 307 P C 1.070 178.363 177.300 -0.012 0.000 1.150 307 P CA 0.868 63.944 63.100 -0.039 0.000 0.843 307 P CB 0.152 31.887 31.700 0.059 0.000 0.787 308 V N 0.272 120.170 119.914 -0.027 0.000 2.323 308 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 308 V C 2.592 178.690 176.094 0.006 0.000 1.041 308 V CA 2.431 64.749 62.300 0.031 0.000 1.025 308 V CB -1.702 30.172 31.823 0.085 0.000 0.656 308 V HN 0.265 nan 8.190 nan 0.000 0.451 309 S N -0.196 115.480 115.700 -0.040 0.000 2.406 309 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 309 S C 2.049 176.646 174.600 -0.006 0.000 1.020 309 S CA 1.178 59.367 58.200 -0.017 0.000 0.965 309 S CB -0.494 62.689 63.200 -0.029 0.000 0.798 309 S HN 0.467 nan 8.310 nan 0.000 0.488 310 L N 2.029 123.238 121.223 -0.024 0.000 2.056 310 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 310 L C 2.844 179.724 176.870 0.016 0.000 1.078 310 L CA 1.765 56.598 54.840 -0.011 0.000 0.749 310 L CB -0.672 41.372 42.059 -0.025 0.000 0.901 310 L HN 0.616 nan 8.230 nan 0.000 0.433 311 S N -0.732 114.983 115.700 0.025 0.000 2.402 311 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 311 S C 1.630 176.258 174.600 0.046 0.000 1.021 311 S CA 1.043 59.272 58.200 0.048 0.000 0.974 311 S CB -0.536 62.706 63.200 0.071 0.000 0.800 311 S HN 0.446 nan 8.310 nan 0.000 0.484 312 N N 2.785 121.508 118.700 0.039 0.000 2.166 312 N HA 0.088 4.828 4.740 -0.000 0.000 0.186 312 N C 1.931 177.460 175.510 0.032 0.000 1.019 312 N CA 1.488 54.557 53.050 0.031 0.000 0.856 312 N CB -0.940 37.569 38.487 0.035 0.000 0.993 312 N HN 0.605 nan 8.380 nan 0.000 0.426 313 A N 0.719 123.569 122.820 0.051 0.000 1.933 313 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 313 A C 2.303 179.955 177.584 0.113 0.000 1.175 313 A CA 1.802 53.895 52.037 0.095 0.000 0.628 313 A CB -0.682 18.369 19.000 0.085 0.000 0.814 313 A HN 0.313 nan 8.150 nan 0.000 0.444 314 A N -0.686 122.179 122.820 0.076 0.000 1.929 314 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 314 A C 2.198 179.765 177.584 -0.028 0.000 1.176 314 A CA 1.492 53.567 52.037 0.063 0.000 0.628 314 A CB -0.799 18.239 19.000 0.064 0.000 0.816 314 A HN 0.325 nan 8.150 nan 0.000 0.444 315 V N 0.119 119.978 119.914 -0.091 0.000 2.287 315 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 315 V C 2.555 178.446 176.094 -0.338 0.000 1.053 315 V CA 2.471 64.567 62.300 -0.341 0.000 1.027 315 V CB -0.655 30.997 31.823 -0.284 0.000 0.646 315 V HN 0.794 nan 8.190 nan 0.000 0.447 316 E N -0.295 119.824 120.200 -0.136 0.000 2.051 316 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 316 E C 2.188 178.751 176.600 -0.062 0.000 0.991 316 E CA 1.674 58.028 56.400 -0.076 0.000 0.799 316 E CB -0.180 29.546 29.700 0.042 0.000 0.748 316 E HN 0.446 nan 8.360 nan 0.000 0.449 317 L N 0.842 122.069 121.223 0.007 0.000 2.012 317 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 317 L C 2.298 179.130 176.870 -0.063 0.000 1.073 317 L CA 2.348 57.184 54.840 -0.006 0.000 0.748 317 L CB -0.736 41.319 42.059 -0.006 0.000 0.891 317 L HN 0.198 nan 8.230 nan 0.000 0.431 318 A N -1.129 121.635 122.820 -0.092 0.000 1.883 318 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 318 A C 2.207 179.769 177.584 -0.036 0.000 1.186 318 A CA 1.990 53.997 52.037 -0.051 0.000 0.624 318 A CB -0.721 18.262 19.000 -0.029 0.000 0.822 318 A HN 0.666 nan 8.150 nan 0.000 0.444 319 Q N -0.637 119.076 119.800 -0.145 0.000 2.135 319 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 319 Q C 2.065 178.042 176.000 -0.039 0.000 0.981 319 Q CA 1.896 57.663 55.803 -0.060 0.000 0.856 319 Q CB -0.167 28.504 28.738 -0.111 0.000 0.902 319 Q HN 0.654 nan 8.270 nan 0.000 0.425 320 K N 0.078 120.431 120.400 -0.079 0.000 2.155 320 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 320 K C 1.471 178.040 176.600 -0.052 0.000 1.052 320 K CA 0.790 57.021 56.287 -0.094 0.000 0.948 320 K CB 0.222 32.622 32.500 -0.166 0.000 0.728 320 K HN 0.145 nan 8.250 nan 0.000 0.448 321 L N -0.024 121.183 121.223 -0.027 0.000 2.607 321 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 321 L C -0.350 176.535 176.870 0.025 0.000 1.123 321 L CA -0.106 54.728 54.840 -0.009 0.000 0.890 321 L CB -0.390 41.656 42.059 -0.021 0.000 1.103 321 L HN 0.220 nan 8.230 nan 0.000 0.468 322 N N 0.343 119.066 118.700 0.037 0.000 2.721 322 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 322 N C -0.326 175.239 175.510 0.092 0.000 1.072 322 N CA 0.071 53.161 53.050 0.067 0.000 0.710 322 N CB -1.052 37.459 38.487 0.040 0.000 0.993 322 N HN 0.275 nan 8.380 nan 0.000 0.547 323 L N 0.565 121.860 121.223 0.120 0.000 2.417 323 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 323 L C 1.371 178.354 176.870 0.188 0.000 1.158 323 L CA -0.156 54.773 54.840 0.148 0.000 0.819 323 L CB 0.311 42.447 42.059 0.130 0.000 1.112 323 L HN 0.301 nan 8.230 nan 0.000 0.458 324 E N 2.555 122.830 120.200 0.125 0.000 2.392 324 E HA 0.265 4.615 4.350 -0.000 0.000 0.264 324 E C -0.994 175.702 176.600 0.161 0.000 1.024 324 E CA -0.067 56.368 56.400 0.060 0.000 0.903 324 E CB 0.579 30.263 29.700 -0.026 0.000 0.963 324 E HN 0.494 nan 8.360 nan 0.000 0.432 325 Y N -1.491 118.831 120.300 0.037 0.000 2.562 325 Y HA 0.767 5.317 4.550 -0.000 0.000 0.345 325 Y C -0.456 175.478 175.900 0.057 0.000 1.045 325 Y CA -1.471 56.667 58.100 0.063 0.000 1.028 325 Y CB 1.942 40.446 38.460 0.073 0.000 1.297 325 Y HN 0.619 nan 8.280 nan 0.000 0.463 326 K N 3.386 123.928 120.400 0.237 0.000 2.550 326 K HA 0.590 4.909 4.320 -0.000 0.000 0.252 326 K C -2.284 174.492 176.600 0.293 0.000 0.943 326 K CA -0.655 55.744 56.287 0.187 0.000 0.806 326 K CB 1.724 34.282 32.500 0.097 0.000 1.289 326 K HN 0.798 nan 8.250 nan 0.000 0.435 327 I N 5.366 126.094 120.570 0.262 0.000 2.382 327 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 327 I C -0.739 175.511 176.117 0.222 0.000 1.002 327 I CA -0.890 60.561 61.300 0.252 0.000 1.135 327 I CB 1.069 39.194 38.000 0.209 0.000 1.288 327 I HN 0.558 nan 8.210 nan 0.000 0.448 328 L N 5.854 127.233 121.223 0.259 0.000 2.305 328 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 328 L C 0.982 177.965 176.870 0.190 0.000 1.085 328 L CA 0.291 55.250 54.840 0.198 0.000 0.813 328 L CB 1.109 43.261 42.059 0.154 0.000 1.157 328 L HN 0.698 nan 8.230 nan 0.000 0.436 329 G N 1.791 110.671 108.800 0.132 0.000 2.613 329 G HA2 0.461 4.421 3.960 -0.000 0.000 0.303 329 G HA3 0.461 4.421 3.960 -0.000 0.000 0.303 329 G C 0.874 175.817 174.900 0.070 0.000 1.312 329 G CA -0.599 44.564 45.100 0.105 0.000 1.036 329 G HN 0.352 nan 8.290 nan 0.000 0.513 330 V N 0.900 120.838 119.914 0.040 0.000 2.287 330 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 330 V C 3.477 179.578 176.094 0.011 0.000 1.053 330 V CA 3.193 65.496 62.300 0.005 0.000 1.027 330 V CB -1.174 30.642 31.823 -0.012 0.000 0.646 330 V HN 0.905 nan 8.190 nan 0.000 0.447 331 K N -0.160 120.253 120.400 0.022 0.000 2.103 331 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 331 K C 1.932 178.547 176.600 0.026 0.000 1.048 331 K CA 2.057 58.357 56.287 0.021 0.000 0.930 331 K CB -0.723 31.791 32.500 0.024 0.000 0.716 331 K HN 0.675 nan 8.250 nan 0.000 0.444 332 E N -0.038 120.185 120.200 0.038 0.000 2.107 332 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 332 E C 2.088 178.711 176.600 0.037 0.000 0.982 332 E CA 0.885 57.310 56.400 0.043 0.000 0.809 332 E CB -0.087 29.649 29.700 0.061 0.000 0.756 332 E HN 0.486 nan 8.360 nan 0.000 0.459 333 L N 0.746 121.991 121.223 0.037 0.000 2.093 333 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 333 L C 2.177 179.060 176.870 0.021 0.000 1.085 333 L CA 1.115 55.977 54.840 0.035 0.000 0.755 333 L CB -0.275 41.806 42.059 0.036 0.000 0.904 333 L HN 0.135 nan 8.230 nan 0.000 0.435 334 E N 0.201 120.407 120.200 0.009 0.000 2.077 334 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 334 E C 2.066 178.676 176.600 0.015 0.000 0.989 334 E CA 1.260 57.664 56.400 0.007 0.000 0.800 334 E CB -0.019 29.681 29.700 0.001 0.000 0.746 334 E HN 0.531 nan 8.360 nan 0.000 0.452 335 E N 0.635 120.846 120.200 0.018 0.000 2.110 335 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 335 E C 1.829 178.441 176.600 0.021 0.000 0.988 335 E CA 0.705 57.117 56.400 0.019 0.000 0.804 335 E CB -0.040 29.672 29.700 0.020 0.000 0.745 335 E HN 0.234 nan 8.360 nan 0.000 0.458 336 L N 0.599 121.838 121.223 0.026 0.000 2.610 336 L HA 0.031 4.371 4.340 -0.000 0.000 0.232 336 L C 0.116 177.007 176.870 0.035 0.000 1.149 336 L CA 0.202 55.060 54.840 0.029 0.000 0.872 336 L CB -0.360 41.722 42.059 0.038 0.000 0.992 336 L HN 0.030 nan 8.230 nan 0.000 0.447 337 K N -0.110 120.310 120.400 0.032 0.000 3.077 337 K HA -0.205 4.115 4.320 -0.000 0.000 0.264 337 K C -0.033 176.599 176.600 0.053 0.000 1.008 337 K CA 0.631 56.940 56.287 0.036 0.000 0.740 337 K CB -1.506 31.014 32.500 0.034 0.000 1.273 337 K HN 0.359 nan 8.250 nan 0.000 0.477 338 M N 0.434 120.073 119.600 0.064 0.000 3.596 338 M HA 0.056 4.536 4.480 -0.000 0.000 0.219 338 M C 1.646 177.996 176.300 0.083 0.000 1.471 338 M CA 0.379 55.741 55.300 0.104 0.000 1.644 338 M CB 0.292 33.004 32.600 0.186 0.000 1.083 338 M HN 0.408 nan 8.290 nan 0.000 0.579 339 G N 0.478 109.315 108.800 0.063 0.000 2.484 339 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 339 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 339 G C 1.475 176.399 174.900 0.039 0.000 1.130 339 G CA 0.890 46.013 45.100 0.038 0.000 0.784 339 G HN 0.668 nan 8.290 nan 0.000 0.543 340 A N 0.311 123.174 122.820 0.071 0.000 1.872 340 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 340 A C 2.178 179.796 177.584 0.058 0.000 1.187 340 A CA 1.603 53.676 52.037 0.061 0.000 0.614 340 A CB -0.653 18.380 19.000 0.055 0.000 0.826 340 A HN 0.415 nan 8.150 nan 0.000 0.442 341 Y N 0.620 120.893 120.300 -0.044 0.000 2.163 341 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 341 Y C 1.871 177.735 175.900 -0.061 0.000 1.136 341 Y CA 1.533 59.609 58.100 -0.040 0.000 1.147 341 Y CB -0.684 37.791 38.460 0.024 0.000 0.987 341 Y HN 0.183 nan 8.280 nan 0.000 0.509 342 L N -0.652 120.425 121.223 -0.243 0.000 2.131 342 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 342 L C 2.573 179.306 176.870 -0.228 0.000 1.092 342 L CA 1.425 56.070 54.840 -0.326 0.000 0.759 342 L CB -0.693 41.248 42.059 -0.196 0.000 0.903 342 L HN 0.154 nan 8.230 nan 0.000 0.435 343 S N -0.582 115.004 115.700 -0.190 0.000 2.370 343 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 343 S C 2.009 176.278 174.600 -0.553 0.000 1.033 343 S CA 1.368 59.408 58.200 -0.266 0.000 1.011 343 S CB -0.188 62.886 63.200 -0.210 0.000 0.852 343 S HN 0.185 nan 8.310 nan 0.000 0.457 344 V N 1.163 120.738 119.914 -0.565 0.000 2.343 344 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 344 V C 2.482 178.418 176.094 -0.265 0.000 1.051 344 V CA 1.920 63.869 62.300 -0.584 0.000 1.036 344 V CB -1.227 30.445 31.823 -0.251 0.000 0.654 344 V HN 0.594 nan 8.190 nan 0.000 0.451 345 G N -1.110 107.576 108.800 -0.189 0.000 2.650 345 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 345 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 345 G C 1.528 176.391 174.900 -0.062 0.000 1.136 345 G CA 0.224 45.266 45.100 -0.097 0.000 0.789 345 G HN 0.436 nan 8.290 nan 0.000 0.536 346 K N 0.110 120.461 120.400 -0.082 0.000 2.077 346 K HA -0.145 4.175 4.320 -0.000 0.000 0.213 346 K C 2.465 179.080 176.600 0.025 0.000 1.051 346 K CA 1.361 57.634 56.287 -0.023 0.000 0.929 346 K CB -0.304 32.199 32.500 0.004 0.000 0.715 346 K HN 0.286 nan 8.250 nan 0.000 0.451 347 G N 0.112 108.949 108.800 0.063 0.000 2.848 347 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 347 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 347 G C 0.209 175.137 174.900 0.046 0.000 1.152 347 G CA -0.101 45.047 45.100 0.081 0.000 0.789 347 G HN 0.182 nan 8.290 nan 0.000 0.531 348 S N -0.013 115.709 115.700 0.036 0.000 2.578 348 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 348 S C 1.613 176.186 174.600 -0.045 0.000 1.195 348 S CA -0.647 57.575 58.200 0.037 0.000 1.050 348 S CB 0.932 64.201 63.200 0.116 0.000 1.012 348 S HN 0.289 nan 8.310 nan 0.000 0.511 349 M N 2.948 122.441 119.600 -0.179 0.000 2.630 349 M HA 0.186 4.666 4.480 -0.000 0.000 0.254 349 M C -0.993 175.067 176.300 -0.400 0.000 1.092 349 M CA 0.626 55.727 55.300 -0.331 0.000 1.087 349 M CB -0.447 31.862 32.600 -0.484 0.000 1.453 349 M HN 0.538 nan 8.290 nan 0.000 0.509 350 Y N 1.749 122.052 120.300 0.005 0.000 2.328 350 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 350 Y C -2.308 173.595 175.900 0.004 0.000 1.008 350 Y CA -2.877 55.228 58.100 0.009 0.000 1.129 350 Y CB 0.206 38.677 38.460 0.018 0.000 1.185 350 Y HN -0.001 nan 8.280 nan 0.000 0.476 351 P HA 0.005 nan 4.420 nan 0.000 0.268 351 P C -0.646 176.702 177.300 0.080 0.000 1.205 351 P CA -0.159 62.985 63.100 0.073 0.000 0.771 351 P CB 0.572 32.311 31.700 0.065 0.000 0.858 352 N N 2.516 121.221 118.700 0.009 0.000 2.407 352 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 352 N C -0.084 175.495 175.510 0.115 0.000 1.236 352 N CA 0.727 53.777 53.050 0.001 0.000 0.879 352 N CB 0.083 38.396 38.487 -0.290 0.000 1.088 352 N HN 0.154 nan 8.380 nan 0.000 0.450 353 K N 2.033 122.565 120.400 0.220 0.000 2.578 353 K HA 0.262 4.582 4.320 -0.000 0.000 0.250 353 K C -1.380 175.397 176.600 0.296 0.000 0.955 353 K CA -0.522 55.900 56.287 0.224 0.000 0.825 353 K CB 1.191 33.779 32.500 0.146 0.000 1.151 353 K HN 0.418 nan 8.250 nan 0.000 0.432 354 F N 4.518 124.573 119.950 0.175 0.000 2.405 354 F HA 0.459 4.986 4.527 -0.000 0.000 0.355 354 F C -0.021 175.809 175.800 0.051 0.000 1.121 354 F CA -0.912 57.134 58.000 0.077 0.000 1.112 354 F CB 0.488 39.507 39.000 0.031 0.000 1.126 354 F HN 0.389 nan 8.300 nan 0.000 0.481 355 I N 6.182 126.633 120.570 -0.198 0.000 2.365 355 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 355 I C -0.598 175.587 176.117 0.114 0.000 1.004 355 I CA -0.375 60.938 61.300 0.022 0.000 1.311 355 I CB 1.054 39.043 38.000 -0.018 0.000 1.401 355 I HN 0.616 nan 8.210 nan 0.000 0.491 356 H N 6.460 125.671 119.070 0.235 0.000 3.177 356 H HA 0.448 5.004 4.556 -0.000 0.000 0.314 356 H C -1.604 173.929 175.328 0.342 0.000 1.059 356 H CA -0.885 55.368 56.048 0.341 0.000 1.515 356 H CB 0.931 30.969 29.762 0.460 0.000 1.672 356 H HN 0.342 nan 8.280 nan 0.000 0.514 357 L N 3.189 124.793 121.223 0.636 0.000 2.334 357 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 357 L C 0.234 177.478 176.870 0.623 0.000 1.020 357 L CA -0.462 54.670 54.840 0.486 0.000 0.812 357 L CB 1.865 44.123 42.059 0.332 0.000 1.264 357 L HN 0.684 nan 8.230 nan 0.000 0.439 358 T N 1.047 115.842 114.554 0.401 0.000 2.971 358 T HA 0.442 4.792 4.350 -0.000 0.000 0.304 358 T C -1.611 173.251 174.700 0.270 0.000 1.038 358 T CA -0.422 61.845 62.100 0.278 0.000 1.007 358 T CB 0.504 69.369 68.868 -0.005 0.000 1.055 358 T HN 0.368 nan 8.240 nan 0.000 0.451 359 Y N 4.328 124.757 120.300 0.215 0.000 2.335 359 Y HA 0.635 5.185 4.550 -0.000 0.000 0.339 359 Y C -0.209 175.714 175.900 0.038 0.000 0.987 359 Y CA -0.661 57.540 58.100 0.168 0.000 1.140 359 Y CB 0.848 39.495 38.460 0.312 0.000 1.173 359 Y HN 0.603 nan 8.280 nan 0.000 0.486 360 K N 3.855 123.916 120.400 -0.565 0.000 2.159 360 K HA 0.420 4.739 4.320 -0.000 0.000 0.266 360 K C -0.449 175.690 176.600 -0.768 0.000 0.975 360 K CA -0.812 55.190 56.287 -0.474 0.000 0.865 360 K CB 1.685 34.032 32.500 -0.255 0.000 1.087 360 K HN 0.544 nan 8.250 nan 0.000 0.446 361 S N 1.232 116.701 115.700 -0.385 0.000 2.586 361 S HA 0.221 4.691 4.470 -0.000 0.000 0.274 361 S C 1.201 175.728 174.600 -0.122 0.000 1.281 361 S CA -0.370 57.708 58.200 -0.204 0.000 1.035 361 S CB 1.157 64.366 63.200 0.015 0.000 0.962 361 S HN 0.697 nan 8.310 nan 0.000 0.512 362 K N 2.167 122.531 120.400 -0.059 0.000 2.439 362 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 362 K C 0.971 177.562 176.600 -0.015 0.000 1.041 362 K CA 0.959 57.226 56.287 -0.033 0.000 0.970 362 K CB -0.975 31.521 32.500 -0.007 0.000 0.773 362 K HN 0.769 nan 8.250 nan 0.000 0.479 363 G N 0.462 109.262 108.800 -0.002 0.000 2.588 363 G HA2 0.348 4.308 3.960 -0.000 0.000 0.281 363 G HA3 0.348 4.308 3.960 -0.000 0.000 0.281 363 G C -0.621 174.276 174.900 -0.004 0.000 1.236 363 G CA 0.024 45.126 45.100 0.004 0.000 0.969 363 G HN 0.489 nan 8.290 nan 0.000 0.504 364 D N -1.476 118.923 120.400 -0.002 0.000 2.458 364 D HA 0.306 4.945 4.640 -0.000 0.000 0.243 364 D C 0.550 176.851 176.300 0.001 0.000 1.146 364 D CA -0.014 53.985 54.000 -0.003 0.000 0.877 364 D CB 0.831 41.629 40.800 -0.002 0.000 1.176 364 D HN 0.431 nan 8.370 nan 0.000 0.461 365 V N 2.942 122.857 119.914 0.001 0.000 2.356 365 V HA 0.468 4.588 4.120 -0.000 0.000 0.258 365 V C 1.377 177.474 176.094 0.005 0.000 1.065 365 V CA 0.590 62.895 62.300 0.008 0.000 0.935 365 V CB 0.274 32.103 31.823 0.010 0.000 1.061 365 V HN 0.767 nan 8.190 nan 0.000 0.484 366 K N 3.282 123.686 120.400 0.006 0.000 2.361 366 K HA 0.612 4.932 4.320 -0.000 0.000 0.196 366 K C 0.888 177.483 176.600 -0.007 0.000 1.039 366 K CA 1.480 57.766 56.287 -0.001 0.000 1.001 366 K CB -0.293 32.208 32.500 0.002 0.000 0.795 366 K HN 1.594 nan 8.250 nan 0.000 0.495 367 K N -0.052 120.352 120.400 0.006 0.000 2.525 367 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 367 K C -0.778 175.842 176.600 0.034 0.000 0.934 367 K CA -0.187 56.099 56.287 -0.001 0.000 0.802 367 K CB 0.770 33.287 32.500 0.029 0.000 1.295 367 K HN 0.767 nan 8.250 nan 0.000 0.433 368 K N 2.016 122.434 120.400 0.029 0.000 2.274 368 K HA 0.856 5.175 4.320 -0.000 0.000 0.262 368 K C -0.565 176.115 176.600 0.133 0.000 0.961 368 K CA -0.528 55.818 56.287 0.098 0.000 0.833 368 K CB 0.453 33.013 32.500 0.101 0.000 1.102 368 K HN 0.674 nan 8.250 nan 0.000 0.436 369 I N 1.037 121.720 120.570 0.188 0.000 2.646 369 I HA 0.690 4.860 4.170 -0.000 0.000 0.299 369 I C -0.003 176.232 176.117 0.197 0.000 1.036 369 I CA -1.422 60.015 61.300 0.229 0.000 1.074 369 I CB 2.463 40.608 38.000 0.242 0.000 1.258 369 I HN 0.739 nan 8.210 nan 0.000 0.430 370 A N 6.932 129.864 122.820 0.187 0.000 2.343 370 A HA 0.805 5.125 4.320 -0.000 0.000 0.308 370 A C -1.014 176.636 177.584 0.111 0.000 1.092 370 A CA -0.461 51.661 52.037 0.140 0.000 0.751 370 A CB 0.869 19.951 19.000 0.136 0.000 1.203 370 A HN 0.654 nan 8.150 nan 0.000 0.452 371 L N 3.162 124.404 121.223 0.032 0.000 2.287 371 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 371 L C -0.821 176.095 176.870 0.077 0.000 1.022 371 L CA -0.851 54.018 54.840 0.049 0.000 0.814 371 L CB 1.569 43.638 42.059 0.016 0.000 1.217 371 L HN 0.397 nan 8.230 nan 0.000 0.420 372 V N 2.137 122.102 119.914 0.086 0.000 2.448 372 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 372 V C 0.441 176.560 176.094 0.042 0.000 1.025 372 V CA -0.461 61.873 62.300 0.058 0.000 0.859 372 V CB 1.736 33.616 31.823 0.096 0.000 0.988 372 V HN 0.858 nan 8.190 nan 0.000 0.431 373 G N 2.918 111.710 108.800 -0.013 0.000 2.461 373 G HA2 0.495 4.455 3.960 -0.000 0.000 0.323 373 G HA3 0.495 4.455 3.960 -0.000 0.000 0.323 373 G C -0.668 174.198 174.900 -0.057 0.000 1.229 373 G CA -0.730 44.363 45.100 -0.012 0.000 0.941 373 G HN 0.662 nan 8.290 nan 0.000 0.477 374 K N 1.221 121.601 120.400 -0.034 0.000 2.416 374 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 374 K C 0.583 177.136 176.600 -0.078 0.000 1.037 374 K CA 0.026 56.278 56.287 -0.058 0.000 0.995 374 K CB 0.399 32.878 32.500 -0.034 0.000 0.938 374 K HN 0.458 nan 8.250 nan 0.000 0.475 375 G N 6.396 115.143 108.800 -0.089 0.000 4.928 375 G HA2 0.254 4.214 3.960 -0.000 0.000 0.321 375 G HA3 0.254 4.214 3.960 -0.000 0.000 0.321 375 G C -0.362 174.523 174.900 -0.024 0.000 1.455 375 G CA -0.502 44.558 45.100 -0.066 0.000 1.081 375 G HN 0.498 nan 8.290 nan 0.000 0.569 376 I N 2.679 123.236 120.570 -0.022 0.000 2.301 376 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 376 I C 1.754 177.886 176.117 0.025 0.000 1.046 376 I CA -0.172 61.135 61.300 0.011 0.000 1.282 376 I CB 0.548 38.545 38.000 -0.004 0.000 1.409 376 I HN 0.314 nan 8.210 nan 0.000 0.484 377 T N 2.845 117.432 114.554 0.055 0.000 3.023 377 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 377 T C 0.229 175.039 174.700 0.183 0.000 1.093 377 T CA 0.587 62.728 62.100 0.069 0.000 1.129 377 T CB 0.044 68.919 68.868 0.013 0.000 0.899 377 T HN 0.317 nan 8.240 nan 0.000 0.491 378 F N 1.023 120.984 119.950 0.018 0.000 2.604 378 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 378 F C -2.233 173.592 175.800 0.043 0.000 1.136 378 F CA -1.716 56.302 58.000 0.029 0.000 0.989 378 F CB 2.106 41.121 39.000 0.026 0.000 1.258 378 F HN -0.117 nan 8.300 nan 0.000 0.451 379 D N 2.609 122.591 120.400 -0.697 0.000 2.464 379 D HA 0.205 4.845 4.640 -0.000 0.000 0.243 379 D C 0.637 176.520 176.300 -0.694 0.000 1.104 379 D CA 0.119 53.837 54.000 -0.470 0.000 0.883 379 D CB 1.382 42.046 40.800 -0.227 0.000 1.050 379 D HN 0.470 nan 8.370 nan 0.000 0.524 380 S N 2.271 117.726 115.700 -0.408 0.000 2.515 380 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 380 S C 1.780 176.317 174.600 -0.105 0.000 0.987 380 S CA 0.773 58.872 58.200 -0.168 0.000 0.936 380 S CB -0.169 63.098 63.200 0.113 0.000 0.766 380 S HN 0.808 nan 8.310 nan 0.000 0.528 381 G N 0.504 109.249 108.800 -0.091 0.000 2.225 381 G HA2 0.082 4.042 3.960 -0.000 0.000 0.254 381 G HA3 0.082 4.042 3.960 -0.000 0.000 0.254 381 G C 1.299 176.203 174.900 0.007 0.000 0.988 381 G CA 0.397 45.477 45.100 -0.035 0.000 0.625 381 G HN 1.850 nan 8.290 nan 0.000 0.527 382 G N -0.756 108.048 108.800 0.008 0.000 2.539 382 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.256 382 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.256 382 G C 0.546 175.394 174.900 -0.086 0.000 1.233 382 G CA 0.653 45.761 45.100 0.013 0.000 0.936 382 G HN 1.055 nan 8.290 nan 0.000 0.571 383 Y N 1.307 121.594 120.300 -0.022 0.000 2.256 383 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 383 Y C 2.325 178.196 175.900 -0.047 0.000 1.155 383 Y CA 1.905 59.981 58.100 -0.040 0.000 1.203 383 Y CB -0.235 38.184 38.460 -0.067 0.000 0.980 383 Y HN 0.412 nan 8.280 nan 0.000 0.530 384 N N 1.199 119.930 118.700 0.052 0.000 3.103 384 N HA 0.129 4.869 4.740 -0.000 0.000 0.305 384 N C -0.773 174.731 175.510 -0.011 0.000 1.232 384 N CA -0.213 52.842 53.050 0.008 0.000 1.190 384 N CB -0.192 38.285 38.487 -0.017 0.000 1.461 384 N HN 0.111 nan 8.380 nan 0.000 0.538 385 L N 0.551 121.764 121.223 -0.017 0.000 2.461 385 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 385 L C 0.195 177.051 176.870 -0.024 0.000 1.197 385 L CA -0.060 54.761 54.840 -0.032 0.000 0.836 385 L CB 0.529 42.562 42.059 -0.042 0.000 1.105 385 L HN 0.226 nan 8.230 nan 0.000 0.477 386 K N 5.050 125.431 120.400 -0.031 0.000 2.081 386 K HA 0.176 4.496 4.320 -0.000 0.000 0.230 386 K C 0.486 177.076 176.600 -0.017 0.000 1.199 386 K CA 0.559 56.828 56.287 -0.030 0.000 1.130 386 K CB -0.083 32.386 32.500 -0.051 0.000 1.386 386 K HN 0.767 nan 8.250 nan 0.000 0.280 387 A N 1.345 124.157 122.820 -0.013 0.000 2.324 387 A HA 0.269 4.589 4.320 -0.000 0.000 0.220 387 A C 0.830 178.409 177.584 -0.009 0.000 1.209 387 A CA -0.100 51.932 52.037 -0.009 0.000 0.918 387 A CB 0.494 19.489 19.000 -0.007 0.000 0.959 387 A HN 0.537 nan 8.150 nan 0.000 0.507 388 A N 1.389 124.202 122.820 -0.011 0.000 2.425 388 A HA 0.548 4.868 4.320 -0.000 0.000 0.249 388 A C -2.430 175.148 177.584 -0.010 0.000 1.084 388 A CA -1.159 50.872 52.037 -0.011 0.000 0.781 388 A CB -0.519 18.473 19.000 -0.013 0.000 1.019 388 A HN 0.175 nan 8.150 nan 0.000 0.490 389 P HA 0.154 nan 4.420 nan 0.000 0.261 389 P C 1.076 178.372 177.300 -0.007 0.000 1.173 389 P CA 2.163 65.258 63.100 -0.009 0.000 0.760 389 P CB 0.418 32.114 31.700 -0.007 0.000 0.783 390 G N 2.520 111.313 108.800 -0.011 0.000 2.195 390 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 390 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 390 G C 1.104 175.998 174.900 -0.010 0.000 0.984 390 G CA 0.465 45.560 45.100 -0.009 0.000 0.633 390 G HN 0.605 nan 8.290 nan 0.000 0.525 391 S N -0.303 115.389 115.700 -0.014 0.000 2.527 391 S HA 0.350 4.820 4.470 -0.000 0.000 0.222 391 S C 1.446 176.024 174.600 -0.036 0.000 0.985 391 S CA 1.101 59.291 58.200 -0.017 0.000 0.921 391 S CB -0.293 62.897 63.200 -0.017 0.000 0.772 391 S HN 1.225 nan 8.310 nan 0.000 0.529 392 M N 0.272 119.845 119.600 -0.046 0.000 2.297 392 M HA -0.164 4.316 4.480 -0.000 0.000 0.200 392 M C 0.656 176.897 176.300 -0.098 0.000 0.414 392 M CA 0.267 55.521 55.300 -0.076 0.000 0.449 392 M CB -1.566 30.976 32.600 -0.097 0.000 1.436 392 M HN 0.547 nan 8.290 nan 0.000 0.912 393 I N 1.374 121.909 120.570 -0.058 0.000 2.361 393 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 393 I C 2.092 178.222 176.117 0.022 0.000 1.133 393 I CA 2.386 63.660 61.300 -0.044 0.000 1.413 393 I CB -0.039 37.975 38.000 0.023 0.000 1.073 393 I HN 0.592 nan 8.210 nan 0.000 0.424 394 D N 0.629 121.029 120.400 -0.001 0.000 2.310 394 D HA -0.227 4.412 4.640 -0.000 0.000 0.212 394 D C 1.998 178.219 176.300 -0.131 0.000 0.965 394 D CA 0.735 54.729 54.000 -0.011 0.000 0.879 394 D CB -0.370 40.404 40.800 -0.043 0.000 0.921 394 D HN 0.398 nan 8.370 nan 0.000 0.510 395 L N -0.144 120.920 121.223 -0.264 0.000 2.554 395 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 395 L C 1.785 178.410 176.870 -0.409 0.000 1.137 395 L CA 0.577 55.073 54.840 -0.574 0.000 0.863 395 L CB -0.240 41.345 42.059 -0.791 0.000 0.985 395 L HN -0.170 nan 8.230 nan 0.000 0.451 396 M N -0.090 119.420 119.600 -0.150 0.000 2.659 396 M HA -0.042 4.438 4.480 -0.000 0.000 0.243 396 M C 1.766 178.125 176.300 0.098 0.000 1.111 396 M CA 0.609 55.848 55.300 -0.102 0.000 1.070 396 M CB -0.864 31.459 32.600 -0.461 0.000 1.525 396 M HN 0.432 nan 8.290 nan 0.000 0.517 397 K N 0.701 121.243 120.400 0.238 0.000 2.360 397 K HA -0.160 4.160 4.320 -0.000 0.000 0.201 397 K C 1.517 178.244 176.600 0.212 0.000 1.046 397 K CA 1.215 57.643 56.287 0.236 0.000 0.940 397 K CB -0.917 31.656 32.500 0.122 0.000 0.748 397 K HN 0.501 nan 8.250 nan 0.000 0.465 398 F N 0.171 120.077 119.950 -0.073 0.000 2.797 398 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 398 F C 0.842 176.635 175.800 -0.012 0.000 1.130 398 F CA -0.523 57.458 58.000 -0.031 0.000 1.387 398 F CB 0.118 39.083 39.000 -0.058 0.000 1.107 398 F HN -0.124 nan 8.300 nan 0.000 0.577 399 D N 2.005 122.422 120.400 0.028 0.000 2.378 399 D HA -0.051 4.588 4.640 -0.000 0.000 0.227 399 D C 1.424 177.630 176.300 -0.157 0.000 1.012 399 D CA 0.703 54.585 54.000 -0.196 0.000 0.905 399 D CB -0.002 40.769 40.800 -0.048 0.000 0.895 399 D HN 0.476 nan 8.370 nan 0.000 0.532 400 M N -2.355 117.185 119.600 -0.100 0.000 2.475 400 M HA 0.393 4.873 4.480 -0.000 0.000 0.283 400 M C 1.402 177.650 176.300 -0.087 0.000 1.165 400 M CA -0.146 55.108 55.300 -0.077 0.000 0.976 400 M CB 0.127 32.708 32.600 -0.033 0.000 1.428 400 M HN -0.317 nan 8.290 nan 0.000 0.495 401 S N 1.518 117.130 115.700 -0.148 0.000 2.383 401 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 401 S C 1.970 176.534 174.600 -0.061 0.000 1.030 401 S CA 1.793 59.930 58.200 -0.105 0.000 1.002 401 S CB -0.814 62.274 63.200 -0.188 0.000 0.829 401 S HN 0.793 nan 8.310 nan 0.000 0.467 402 G N 0.066 108.821 108.800 -0.074 0.000 2.404 402 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 402 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 402 G C 1.728 176.624 174.900 -0.006 0.000 1.174 402 G CA 0.950 46.036 45.100 -0.023 0.000 0.780 402 G HN 0.591 nan 8.290 nan 0.000 0.537 403 C N 1.151 120.433 119.300 -0.029 0.000 2.385 403 C HA -0.004 4.456 4.460 -0.000 0.000 0.275 403 C C 3.437 178.432 174.990 0.008 0.000 1.207 403 C CA 1.961 60.966 59.018 -0.021 0.000 1.760 403 C CB -1.086 26.626 27.740 -0.047 0.000 2.051 403 C HN 0.543 nan 8.230 nan 0.000 0.467 404 A N 0.141 122.954 122.820 -0.011 0.000 1.902 404 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 404 A C 2.487 180.084 177.584 0.021 0.000 1.181 404 A CA 2.370 54.399 52.037 -0.013 0.000 0.623 404 A CB -1.176 17.789 19.000 -0.057 0.000 0.818 404 A HN 0.910 nan 8.150 nan 0.000 0.443 405 A N -0.593 122.241 122.820 0.023 0.000 1.902 405 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 405 A C 2.232 179.858 177.584 0.070 0.000 1.181 405 A CA 1.812 53.870 52.037 0.034 0.000 0.623 405 A CB -0.959 18.068 19.000 0.044 0.000 0.818 405 A HN 0.399 nan 8.150 nan 0.000 0.443 406 V N -0.273 119.700 119.914 0.099 0.000 2.343 406 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 406 V C 2.494 178.697 176.094 0.182 0.000 1.051 406 V CA 1.739 64.151 62.300 0.188 0.000 1.036 406 V CB -0.659 31.274 31.823 0.184 0.000 0.654 406 V HN 0.470 nan 8.190 nan 0.000 0.451 407 L N 0.824 122.115 121.223 0.114 0.000 2.072 407 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 407 L C 2.553 179.470 176.870 0.077 0.000 1.079 407 L CA 2.249 57.141 54.840 0.086 0.000 0.752 407 L CB -1.821 40.349 42.059 0.186 0.000 0.906 407 L HN 0.359 nan 8.230 nan 0.000 0.436 408 G N -1.756 107.127 108.800 0.137 0.000 2.408 408 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 408 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 408 G C 1.922 176.863 174.900 0.069 0.000 1.150 408 G CA 0.914 46.081 45.100 0.112 0.000 0.776 408 G HN 0.508 nan 8.290 nan 0.000 0.542 409 C N 1.006 120.339 119.300 0.055 0.000 2.429 409 C HA 0.234 4.694 4.460 -0.000 0.000 0.277 409 C C 3.396 178.403 174.990 0.028 0.000 1.262 409 C CA 1.514 60.575 59.018 0.071 0.000 1.733 409 C CB -1.073 26.765 27.740 0.164 0.000 2.010 409 C HN 0.534 nan 8.230 nan 0.000 0.483 410 A N -0.707 122.001 122.820 -0.187 0.000 1.908 410 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 410 A C 2.050 179.429 177.584 -0.342 0.000 1.181 410 A CA 1.962 53.572 52.037 -0.711 0.000 0.627 410 A CB -1.287 17.044 19.000 -1.116 0.000 0.818 410 A HN 0.851 nan 8.150 nan 0.000 0.445 411 Y N 0.476 120.626 120.300 -0.250 0.000 2.097 411 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 411 Y C 2.543 178.412 175.900 -0.053 0.000 1.152 411 Y CA 1.772 59.779 58.100 -0.154 0.000 1.136 411 Y CB -0.926 37.441 38.460 -0.154 0.000 0.975 411 Y HN 0.384 nan 8.280 nan 0.000 0.498 412 C N -0.905 118.241 119.300 -0.256 0.000 2.446 412 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 412 C C 2.821 177.687 174.990 -0.206 0.000 1.275 412 C CA 0.916 59.806 59.018 -0.212 0.000 1.727 412 C CB -1.305 26.468 27.740 0.054 0.000 2.010 412 C HN 0.511 nan 8.230 nan 0.000 0.486 413 V N 1.596 121.397 119.914 -0.187 0.000 2.295 413 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 413 V C 2.667 178.513 176.094 -0.414 0.000 1.049 413 V CA 2.470 64.598 62.300 -0.286 0.000 1.024 413 V CB -1.489 30.209 31.823 -0.210 0.000 0.648 413 V HN 0.655 nan 8.190 nan 0.000 0.447 414 G N -1.148 107.464 108.800 -0.314 0.000 2.509 414 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 414 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 414 G C 1.603 176.417 174.900 -0.143 0.000 1.124 414 G CA 1.368 46.383 45.100 -0.141 0.000 0.776 414 G HN 0.500 nan 8.290 nan 0.000 0.547 415 T N 0.662 115.048 114.554 -0.279 0.000 2.925 415 T HA 0.122 4.472 4.350 -0.000 0.000 0.245 415 T C 2.241 176.868 174.700 -0.121 0.000 1.025 415 T CA 0.272 62.225 62.100 -0.244 0.000 1.149 415 T CB -0.071 68.523 68.868 -0.457 0.000 0.866 415 T HN 0.112 nan 8.240 nan 0.000 0.437 416 L N 0.376 121.531 121.223 -0.113 0.000 2.492 416 L HA 0.233 4.573 4.340 -0.000 0.000 0.223 416 L C 0.286 177.141 176.870 -0.026 0.000 1.132 416 L CA 0.287 55.099 54.840 -0.046 0.000 0.850 416 L CB -0.311 41.739 42.059 -0.016 0.000 0.966 416 L HN 0.222 nan 8.230 nan 0.000 0.454 417 K N -0.163 120.211 120.400 -0.044 0.000 3.393 417 K HA -0.136 4.184 4.320 -0.000 0.000 0.272 417 K C -2.209 174.451 176.600 0.099 0.000 1.004 417 K CA -0.235 56.095 56.287 0.070 0.000 0.764 417 K CB -1.553 31.019 32.500 0.119 0.000 1.373 417 K HN 0.233 nan 8.250 nan 0.000 0.458 418 P HA -0.009 nan 4.420 nan 0.000 0.269 418 P C -0.179 177.217 177.300 0.161 0.000 1.215 418 P CA 0.312 63.449 63.100 0.062 0.000 0.780 418 P CB 0.670 32.373 31.700 0.005 0.000 0.898 419 E N 1.000 121.259 120.200 0.098 0.000 2.250 419 E HA 0.191 4.541 4.350 -0.000 0.000 0.269 419 E C 0.345 176.989 176.600 0.073 0.000 1.018 419 E CA -0.708 55.745 56.400 0.089 0.000 0.873 419 E CB 0.317 30.046 29.700 0.048 0.000 1.134 419 E HN 0.362 nan 8.360 nan 0.000 0.403 420 N N -0.929 117.805 118.700 0.057 0.000 2.828 420 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 420 N C -0.935 174.604 175.510 0.048 0.000 1.044 420 N CA 0.683 53.755 53.050 0.037 0.000 0.851 420 N CB -1.192 37.308 38.487 0.022 0.000 1.136 420 N HN 0.231 nan 8.380 nan 0.000 0.572 421 V N 0.434 120.403 119.914 0.091 0.000 2.735 421 V HA 0.416 4.536 4.120 -0.000 0.000 0.310 421 V C -0.487 175.689 176.094 0.136 0.000 1.061 421 V CA -0.722 61.638 62.300 0.100 0.000 0.913 421 V CB 2.398 34.271 31.823 0.083 0.000 1.005 421 V HN 0.186 nan 8.190 nan 0.000 0.428 422 E N 5.443 125.701 120.200 0.096 0.000 2.166 422 E HA 0.611 4.961 4.350 -0.000 0.000 0.275 422 E C -1.439 175.207 176.600 0.077 0.000 0.941 422 E CA -0.596 55.848 56.400 0.074 0.000 0.784 422 E CB 1.503 31.236 29.700 0.054 0.000 1.115 422 E HN 0.669 nan 8.360 nan 0.000 0.399 423 I N 4.176 124.766 120.570 0.033 0.000 2.466 423 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 423 I C -0.487 175.419 176.117 -0.352 0.000 1.026 423 I CA -0.811 60.401 61.300 -0.146 0.000 1.078 423 I CB 1.636 39.482 38.000 -0.256 0.000 1.249 423 I HN 0.458 nan 8.210 nan 0.000 0.429 424 H N 6.209 125.193 119.070 -0.142 0.000 2.476 424 H HA 0.412 4.968 4.556 -0.000 0.000 0.328 424 H C -1.243 173.977 175.328 -0.180 0.000 1.073 424 H CA -0.400 55.671 56.048 0.039 0.000 1.229 424 H CB 1.488 31.346 29.762 0.160 0.000 1.432 424 H HN 0.347 nan 8.280 nan 0.000 0.477 425 F N 3.852 123.976 119.950 0.290 0.000 2.388 425 F HA 0.362 4.889 4.527 -0.000 0.000 0.358 425 F C -0.012 175.868 175.800 0.133 0.000 1.122 425 F CA -0.642 57.468 58.000 0.182 0.000 1.056 425 F CB 0.987 40.079 39.000 0.155 0.000 1.155 425 F HN 0.157 nan 8.300 nan 0.000 0.461 426 L N 2.584 123.898 121.223 0.151 0.000 2.381 426 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 426 L C -0.349 176.355 176.870 -0.277 0.000 0.997 426 L CA -0.728 54.063 54.840 -0.083 0.000 0.818 426 L CB 2.307 44.328 42.059 -0.063 0.000 1.310 426 L HN 0.544 nan 8.230 nan 0.000 0.416 427 S N 1.272 116.589 115.700 -0.639 0.000 2.592 427 S HA 0.671 5.141 4.470 -0.000 0.000 0.275 427 S C -0.874 173.117 174.600 -1.015 0.000 1.169 427 S CA -0.443 57.382 58.200 -0.625 0.000 0.958 427 S CB 1.631 64.661 63.200 -0.283 0.000 1.095 427 S HN 0.710 nan 8.310 nan 0.000 0.471 428 A N 4.534 126.789 122.820 -0.942 0.000 2.539 428 A HA 0.574 4.894 4.320 -0.000 0.000 0.306 428 A C -0.120 177.228 177.584 -0.393 0.000 1.392 428 A CA -0.307 51.170 52.037 -0.932 0.000 1.060 428 A CB -0.386 17.880 19.000 -1.224 0.000 1.134 428 A HN 0.775 nan 8.150 nan 0.000 0.542 429 V N 2.613 122.494 119.914 -0.055 0.000 2.465 429 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 429 V C 0.560 176.813 176.094 0.265 0.000 1.045 429 V CA -0.159 62.188 62.300 0.080 0.000 0.938 429 V CB -0.005 31.832 31.823 0.024 0.000 0.986 429 V HN 1.244 nan 8.190 nan 0.000 0.467 430 C N 2.261 121.677 119.300 0.194 0.000 3.272 430 C HA 0.790 5.250 4.460 -0.000 0.000 0.363 430 C C -0.989 174.075 174.990 0.123 0.000 1.514 430 C CA -0.854 58.266 59.018 0.170 0.000 1.185 430 C CB 1.635 29.489 27.740 0.190 0.000 1.716 430 C HN 0.898 nan 8.230 nan 0.000 0.440 431 E N 0.787 121.065 120.200 0.129 0.000 2.272 431 E HA 0.437 4.787 4.350 -0.000 0.000 0.269 431 E C -1.592 175.087 176.600 0.131 0.000 0.877 431 E CA -0.300 56.191 56.400 0.153 0.000 0.755 431 E CB 1.596 31.433 29.700 0.228 0.000 1.192 431 E HN 0.646 nan 8.360 nan 0.000 0.422 432 N N 4.980 123.752 118.700 0.121 0.000 2.589 432 N HA 0.226 4.966 4.740 -0.000 0.000 0.232 432 N C -1.067 174.521 175.510 0.130 0.000 1.015 432 N CA -0.068 53.045 53.050 0.106 0.000 0.931 432 N CB 0.359 38.890 38.487 0.072 0.000 1.150 432 N HN 0.433 nan 8.380 nan 0.000 0.512 433 M N 1.358 121.036 119.600 0.129 0.000 2.761 433 M HA 0.483 4.963 4.480 -0.000 0.000 0.305 433 M C -0.568 175.751 176.300 0.033 0.000 1.235 433 M CA -1.057 54.306 55.300 0.105 0.000 0.850 433 M CB 1.633 34.297 32.600 0.107 0.000 1.744 433 M HN -0.072 nan 8.290 nan 0.000 0.480 434 V N 0.645 120.531 119.914 -0.048 0.000 2.435 434 V HA 0.743 4.863 4.120 -0.000 0.000 0.290 434 V C -0.146 175.876 176.094 -0.119 0.000 1.030 434 V CA -0.201 61.963 62.300 -0.225 0.000 0.881 434 V CB 1.578 33.184 31.823 -0.361 0.000 0.983 434 V HN 0.972 nan 8.190 nan 0.000 0.445 435 S N 2.885 118.564 115.700 -0.036 0.000 2.611 435 S HA 0.290 4.760 4.470 -0.000 0.000 0.270 435 S C 0.560 175.269 174.600 0.181 0.000 1.131 435 S CA -0.180 58.058 58.200 0.063 0.000 0.826 435 S CB 1.578 64.812 63.200 0.056 0.000 1.095 435 S HN 0.875 nan 8.310 nan 0.000 0.461 436 K N 1.746 122.223 120.400 0.127 0.000 2.281 436 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 436 K C 0.824 177.489 176.600 0.108 0.000 1.046 436 K CA 2.147 58.505 56.287 0.120 0.000 0.938 436 K CB -0.572 31.966 32.500 0.064 0.000 0.737 436 K HN 0.545 nan 8.250 nan 0.000 0.458 437 N N 0.431 119.193 118.700 0.103 0.000 2.353 437 N HA 0.038 4.778 4.740 -0.000 0.000 0.185 437 N C -0.535 175.052 175.510 0.130 0.000 1.098 437 N CA -0.299 52.803 53.050 0.086 0.000 0.872 437 N CB 0.531 39.048 38.487 0.050 0.000 0.970 437 N HN 0.045 nan 8.380 nan 0.000 0.467 438 S N 1.037 116.867 115.700 0.216 0.000 2.573 438 S HA -0.012 4.458 4.470 -0.000 0.000 0.277 438 S C -0.122 174.668 174.600 0.317 0.000 1.346 438 S CA -0.524 57.860 58.200 0.306 0.000 1.034 438 S CB 0.134 63.594 63.200 0.434 0.000 0.879 438 S HN 0.286 nan 8.310 nan 0.000 0.528 439 Y N 1.211 121.574 120.300 0.104 0.000 2.357 439 Y HA 0.561 5.111 4.550 -0.000 0.000 0.340 439 Y C 0.154 176.097 175.900 0.072 0.000 1.260 439 Y CA -1.118 57.019 58.100 0.062 0.000 1.425 439 Y CB 0.205 38.693 38.460 0.046 0.000 1.326 439 Y HN 0.469 nan 8.280 nan 0.000 0.580 440 R N 2.025 122.451 120.500 -0.123 0.000 2.778 440 R HA 0.476 4.816 4.340 -0.000 0.000 0.277 440 R C -2.708 173.413 176.300 -0.300 0.000 0.977 440 R CA -2.208 53.739 56.100 -0.255 0.000 0.950 440 R CB 1.152 31.305 30.300 -0.246 0.000 1.165 440 R HN 0.457 nan 8.270 nan 0.000 0.474 441 P HA -0.052 nan 4.420 nan 0.000 0.262 441 P C 0.523 177.743 177.300 -0.134 0.000 1.182 441 P CA 1.237 64.228 63.100 -0.182 0.000 0.761 441 P CB 0.557 32.186 31.700 -0.118 0.000 0.795 442 G N 2.177 110.919 108.800 -0.096 0.000 2.234 442 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.235 442 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.235 442 G C 0.037 174.913 174.900 -0.040 0.000 0.997 442 G CA -0.241 44.824 45.100 -0.059 0.000 0.623 442 G HN 0.502 nan 8.290 nan 0.000 0.514 443 D N 0.570 120.944 120.400 -0.043 0.000 2.449 443 D HA 0.415 5.055 4.640 -0.000 0.000 0.236 443 D C 0.813 177.143 176.300 0.050 0.000 1.149 443 D CA 0.517 54.522 54.000 0.008 0.000 0.878 443 D CB 0.621 41.452 40.800 0.051 0.000 1.198 443 D HN 0.379 nan 8.370 nan 0.000 0.446 444 I N 3.157 123.760 120.570 0.055 0.000 2.382 444 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 444 I C 0.138 176.309 176.117 0.089 0.000 1.002 444 I CA -0.709 60.637 61.300 0.078 0.000 1.135 444 I CB 0.882 38.922 38.000 0.066 0.000 1.288 444 I HN 0.198 nan 8.210 nan 0.000 0.448 445 I N 1.998 122.637 120.570 0.115 0.000 2.846 445 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 445 I C -0.769 175.417 176.117 0.115 0.000 1.053 445 I CA -0.506 60.860 61.300 0.110 0.000 1.050 445 I CB 2.489 40.564 38.000 0.125 0.000 1.239 445 I HN 0.280 nan 8.210 nan 0.000 0.439 446 T N 3.473 118.086 114.554 0.097 0.000 2.791 446 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 446 T C 0.245 175.011 174.700 0.109 0.000 0.999 446 T CA -0.368 61.793 62.100 0.102 0.000 0.952 446 T CB 1.246 70.159 68.868 0.075 0.000 0.938 446 T HN 0.845 nan 8.240 nan 0.000 0.444 447 A N 2.420 125.330 122.820 0.150 0.000 2.409 447 A HA 0.387 4.707 4.320 -0.000 0.000 0.246 447 A C 1.722 179.382 177.584 0.127 0.000 1.099 447 A CA -0.038 52.092 52.037 0.154 0.000 0.789 447 A CB -0.036 19.140 19.000 0.294 0.000 1.053 447 A HN 0.959 nan 8.150 nan 0.000 0.503 448 S N 0.235 116.003 115.700 0.114 0.000 2.507 448 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 448 S C 0.942 175.588 174.600 0.077 0.000 0.988 448 S CA 1.049 59.301 58.200 0.086 0.000 0.944 448 S CB -0.539 62.708 63.200 0.078 0.000 0.762 448 S HN 0.894 nan 8.310 nan 0.000 0.526 449 N N 1.112 119.875 118.700 0.105 0.000 2.322 449 N HA 0.235 4.975 4.740 -0.000 0.000 0.194 449 N C 1.195 176.723 175.510 0.031 0.000 1.126 449 N CA 0.555 53.637 53.050 0.052 0.000 0.845 449 N CB -0.468 38.040 38.487 0.035 0.000 0.976 449 N HN 0.544 nan 8.380 nan 0.000 0.475 450 G N 0.001 108.835 108.800 0.056 0.000 2.176 450 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 450 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 450 G C -0.285 174.642 174.900 0.045 0.000 0.979 450 G CA 0.060 45.185 45.100 0.042 0.000 0.641 450 G HN 0.450 nan 8.290 nan 0.000 0.530 451 K N 2.325 122.761 120.400 0.061 0.000 2.383 451 K HA 0.380 4.700 4.320 -0.000 0.000 0.286 451 K C 1.017 177.693 176.600 0.126 0.000 1.051 451 K CA 0.560 56.880 56.287 0.055 0.000 0.974 451 K CB 0.546 33.038 32.500 -0.014 0.000 0.968 451 K HN 0.433 nan 8.250 nan 0.000 0.475 452 T N 0.807 115.421 114.554 0.100 0.000 2.907 452 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 452 T C 0.291 175.092 174.700 0.169 0.000 1.017 452 T CA -0.566 61.609 62.100 0.125 0.000 1.118 452 T CB 0.384 69.310 68.868 0.097 0.000 0.948 452 T HN 0.358 nan 8.240 nan 0.000 0.531 453 I N 1.683 122.371 120.570 0.197 0.000 2.533 453 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 453 I C 0.041 176.267 176.117 0.182 0.000 1.056 453 I CA -0.869 60.579 61.300 0.246 0.000 1.057 453 I CB 2.294 40.496 38.000 0.337 0.000 1.240 453 I HN 0.747 nan 8.210 nan 0.000 0.423 454 E N 5.728 126.027 120.200 0.165 0.000 2.130 454 E HA 0.334 4.684 4.350 -0.000 0.000 0.284 454 E C -1.152 175.499 176.600 0.084 0.000 1.018 454 E CA -0.615 55.856 56.400 0.118 0.000 0.817 454 E CB 1.308 31.079 29.700 0.119 0.000 1.078 454 E HN 0.370 nan 8.360 nan 0.000 0.396 455 V N 4.970 124.921 119.914 0.061 0.000 2.439 455 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 455 V C 1.130 177.204 176.094 -0.033 0.000 1.040 455 V CA 0.674 62.982 62.300 0.013 0.000 1.002 455 V CB 1.152 32.976 31.823 0.001 0.000 1.000 455 V HN 0.933 nan 8.190 nan 0.000 0.477 456 G N 3.834 112.610 108.800 -0.041 0.000 2.833 456 G HA2 0.066 4.026 3.960 -0.000 0.000 0.210 456 G HA3 0.066 4.026 3.960 -0.000 0.000 0.210 456 G C 0.475 175.335 174.900 -0.066 0.000 1.139 456 G CA 0.040 45.115 45.100 -0.043 0.000 0.771 456 G HN 0.586 nan 8.290 nan 0.000 0.535 457 N N 0.087 118.736 118.700 -0.086 0.000 2.578 457 N HA 0.058 4.798 4.740 -0.000 0.000 0.282 457 N C 0.927 176.377 175.510 -0.100 0.000 1.119 457 N CA 0.240 53.238 53.050 -0.086 0.000 0.948 457 N CB 1.370 39.822 38.487 -0.058 0.000 1.546 457 N HN -0.027 nan 8.380 nan 0.000 0.525 458 T N -1.027 113.433 114.554 -0.156 0.000 3.113 458 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 458 T C 0.900 175.629 174.700 0.049 0.000 1.143 458 T CA 0.822 62.800 62.100 -0.205 0.000 1.090 458 T CB 0.108 68.770 68.868 -0.343 0.000 0.922 458 T HN 0.335 nan 8.240 nan 0.000 0.521 459 D N 1.361 121.764 120.400 0.006 0.000 2.339 459 D HA 0.272 4.912 4.640 -0.000 0.000 0.217 459 D C 1.183 177.490 176.300 0.012 0.000 1.050 459 D CA 0.030 54.041 54.000 0.017 0.000 0.856 459 D CB -0.265 40.529 40.800 -0.009 0.000 0.922 459 D HN 0.508 nan 8.370 nan 0.000 0.518 460 A N 0.995 123.817 122.820 0.003 0.000 3.163 460 A HA 0.137 4.457 4.320 -0.000 0.000 0.283 460 A C 1.440 179.019 177.584 -0.009 0.000 1.412 460 A CA -0.315 51.704 52.037 -0.030 0.000 1.053 460 A CB -0.277 18.671 19.000 -0.087 0.000 1.082 460 A HN 0.189 nan 8.150 nan 0.000 0.639 461 E N -0.033 120.196 120.200 0.049 0.000 2.299 461 E HA -0.037 4.312 4.350 -0.000 0.000 0.193 461 E C 1.482 178.092 176.600 0.016 0.000 0.998 461 E CA 1.196 57.643 56.400 0.078 0.000 0.851 461 E CB -0.884 28.890 29.700 0.124 0.000 0.795 461 E HN 0.355 nan 8.360 nan 0.000 0.492 462 G N 2.790 111.589 108.800 -0.001 0.000 2.418 462 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 462 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 462 G C 1.858 176.750 174.900 -0.014 0.000 1.158 462 G CA 1.330 46.425 45.100 -0.007 0.000 0.771 462 G HN 0.466 nan 8.290 nan 0.000 0.545 463 R N 0.419 120.898 120.500 -0.036 0.000 2.148 463 R HA 0.106 4.446 4.340 -0.000 0.000 0.227 463 R C 2.295 178.609 176.300 0.022 0.000 1.103 463 R CA 1.065 57.155 56.100 -0.017 0.000 0.983 463 R CB -0.646 29.591 30.300 -0.105 0.000 0.874 463 R HN 0.397 nan 8.270 nan 0.000 0.451 464 L N 1.794 122.997 121.223 -0.032 0.000 1.994 464 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 464 L C 2.955 179.824 176.870 -0.002 0.000 1.071 464 L CA 2.137 56.982 54.840 0.008 0.000 0.745 464 L CB -1.182 40.888 42.059 0.018 0.000 0.892 464 L HN 0.424 nan 8.230 nan 0.000 0.431 465 T N -1.487 113.073 114.554 0.009 0.000 2.746 465 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 465 T C 1.889 176.523 174.700 -0.111 0.000 1.039 465 T CA 1.105 63.191 62.100 -0.022 0.000 1.142 465 T CB -0.617 68.236 68.868 -0.025 0.000 0.866 465 T HN 0.211 nan 8.240 nan 0.000 0.444 466 L N 1.113 122.291 121.223 -0.075 0.000 2.093 466 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 466 L C 3.388 180.196 176.870 -0.104 0.000 1.085 466 L CA 1.044 55.848 54.840 -0.060 0.000 0.755 466 L CB -0.910 41.145 42.059 -0.006 0.000 0.904 466 L HN 0.388 nan 8.230 nan 0.000 0.435 467 A N 0.154 122.839 122.820 -0.224 0.000 1.884 467 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 467 A C 2.011 179.427 177.584 -0.279 0.000 1.197 467 A CA 2.375 54.065 52.037 -0.579 0.000 0.637 467 A CB -0.654 17.638 19.000 -1.180 0.000 0.827 467 A HN 0.387 nan 8.150 nan 0.000 0.450 468 D N -0.525 119.794 120.400 -0.135 0.000 2.183 468 D HA 0.029 4.669 4.640 -0.000 0.000 0.203 468 D C 2.241 178.583 176.300 0.069 0.000 0.969 468 D CA 1.286 55.291 54.000 0.008 0.000 0.842 468 D CB -0.306 40.547 40.800 0.088 0.000 0.957 468 D HN 0.439 nan 8.370 nan 0.000 0.484 469 A N 0.741 123.599 122.820 0.065 0.000 1.930 469 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 469 A C 2.378 180.070 177.584 0.180 0.000 1.175 469 A CA 0.743 52.891 52.037 0.185 0.000 0.627 469 A CB -0.647 18.385 19.000 0.054 0.000 0.815 469 A HN 0.183 nan 8.150 nan 0.000 0.443 470 L N -0.134 121.140 121.223 0.084 0.000 2.056 470 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 470 L C 2.762 179.675 176.870 0.072 0.000 1.078 470 L CA 1.485 56.361 54.840 0.059 0.000 0.749 470 L CB -0.603 41.434 42.059 -0.036 0.000 0.901 470 L HN 0.465 nan 8.230 nan 0.000 0.433 471 V N -2.141 117.828 119.914 0.093 0.000 2.343 471 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 471 V C 2.298 178.437 176.094 0.076 0.000 1.051 471 V CA 1.618 63.967 62.300 0.081 0.000 1.036 471 V CB -1.040 30.844 31.823 0.102 0.000 0.654 471 V HN 0.426 nan 8.190 nan 0.000 0.451 472 Y N 1.821 122.104 120.300 -0.029 0.000 2.114 472 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 472 Y C 2.662 178.535 175.900 -0.046 0.000 1.165 472 Y CA 2.844 60.904 58.100 -0.066 0.000 1.148 472 Y CB -0.746 37.635 38.460 -0.132 0.000 0.972 472 Y HN 0.363 nan 8.280 nan 0.000 0.504 473 A N -0.098 122.850 122.820 0.213 0.000 1.908 473 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 473 A C 2.194 179.772 177.584 -0.010 0.000 1.181 473 A CA 2.012 54.114 52.037 0.108 0.000 0.627 473 A CB -0.901 18.187 19.000 0.147 0.000 0.818 473 A HN 0.673 nan 8.150 nan 0.000 0.445 474 E N -0.304 119.893 120.200 -0.004 0.000 2.152 474 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 474 E C 1.855 178.410 176.600 -0.075 0.000 0.983 474 E CA 0.887 57.270 56.400 -0.027 0.000 0.818 474 E CB -0.072 29.615 29.700 -0.022 0.000 0.758 474 E HN 0.540 nan 8.360 nan 0.000 0.467 475 K N 0.126 120.457 120.400 -0.115 0.000 2.209 475 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 475 K C 1.645 178.128 176.600 -0.195 0.000 1.048 475 K CA 0.411 56.603 56.287 -0.158 0.000 0.940 475 K CB 0.053 32.431 32.500 -0.203 0.000 0.729 475 K HN 0.187 nan 8.250 nan 0.000 0.451 476 L N 0.246 121.325 121.223 -0.240 0.000 2.549 476 L HA -0.024 4.316 4.340 -0.000 0.000 0.229 476 L C 1.073 177.850 176.870 -0.155 0.000 1.158 476 L CA 1.265 55.959 54.840 -0.244 0.000 0.842 476 L CB -1.268 40.572 42.059 -0.365 0.000 0.952 476 L HN 0.406 nan 8.230 nan 0.000 0.452 477 G N 0.059 108.795 108.800 -0.107 0.000 2.289 477 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.280 477 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.280 477 G C 0.321 175.194 174.900 -0.044 0.000 1.089 477 G CA 0.338 45.399 45.100 -0.065 0.000 0.939 477 G HN 0.409 nan 8.290 nan 0.000 0.499 478 V N -3.442 116.453 119.914 -0.032 0.000 3.262 478 V HA 0.691 4.811 4.120 -0.000 0.000 0.313 478 V C 1.114 177.191 176.094 -0.029 0.000 1.070 478 V CA 0.250 62.550 62.300 0.001 0.000 1.049 478 V CB 1.423 33.278 31.823 0.053 0.000 1.157 478 V HN 0.085 nan 8.190 nan 0.000 0.454 479 D N -0.857 119.497 120.400 -0.078 0.000 2.240 479 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 479 D C -0.425 175.708 176.300 -0.278 0.000 0.963 479 D CA 1.653 55.498 54.000 -0.259 0.000 0.863 479 D CB 0.220 40.741 40.800 -0.465 0.000 0.973 479 D HN 0.631 nan 8.370 nan 0.000 0.501 480 Y N -0.245 120.132 120.300 0.128 0.000 2.457 480 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 480 Y C -0.271 175.734 175.900 0.174 0.000 0.994 480 Y CA -0.914 57.287 58.100 0.169 0.000 1.031 480 Y CB 1.725 40.339 38.460 0.256 0.000 1.246 480 Y HN -0.309 nan 8.280 nan 0.000 0.449 481 I N 3.622 124.406 120.570 0.358 0.000 2.389 481 I HA 0.561 4.731 4.170 -0.000 0.000 0.288 481 I C -1.039 175.228 176.117 0.251 0.000 0.999 481 I CA -0.950 60.534 61.300 0.307 0.000 1.129 481 I CB 1.576 39.781 38.000 0.342 0.000 1.288 481 I HN 0.230 nan 8.210 nan 0.000 0.444 482 V N 4.789 124.786 119.914 0.139 0.000 2.444 482 V HA 0.343 4.463 4.120 -0.000 0.000 0.294 482 V C -0.664 175.477 176.094 0.079 0.000 1.022 482 V CA -0.617 61.677 62.300 -0.010 0.000 0.850 482 V CB 1.749 33.431 31.823 -0.235 0.000 0.992 482 V HN 0.856 nan 8.190 nan 0.000 0.426 483 D N 3.892 124.370 120.400 0.131 0.000 2.228 483 D HA 0.723 5.363 4.640 -0.000 0.000 0.247 483 D C -0.645 175.736 176.300 0.134 0.000 0.995 483 D CA -0.646 53.469 54.000 0.192 0.000 0.903 483 D CB 2.571 43.572 40.800 0.335 0.000 1.205 483 D HN 0.526 nan 8.370 nan 0.000 0.459 484 I N 0.474 121.112 120.570 0.113 0.000 2.571 484 I HA 0.710 4.880 4.170 -0.000 0.000 0.289 484 I C -1.877 174.279 176.117 0.065 0.000 1.115 484 I CA -0.522 60.818 61.300 0.067 0.000 1.045 484 I CB 1.462 39.487 38.000 0.042 0.000 1.238 484 I HN 0.797 nan 8.210 nan 0.000 0.424 485 A N 3.461 126.314 122.820 0.054 0.000 2.540 485 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 485 A C -0.425 177.152 177.584 -0.012 0.000 1.056 485 A CA -0.386 51.675 52.037 0.042 0.000 0.700 485 A CB 1.236 20.325 19.000 0.148 0.000 1.280 485 A HN 0.697 nan 8.150 nan 0.000 0.398 486 T N 1.466 115.950 114.554 -0.116 0.000 4.219 486 T HA 0.298 4.647 4.350 -0.000 0.000 0.263 486 T C 0.817 175.488 174.700 -0.048 0.000 1.217 486 T CA -0.047 61.951 62.100 -0.171 0.000 1.145 486 T CB -0.382 68.160 68.868 -0.544 0.000 1.298 486 T HN 0.532 nan 8.240 nan 0.000 0.999 487 L N 2.823 124.073 121.223 0.045 0.000 2.084 487 L HA 0.271 4.611 4.340 -0.000 0.000 0.202 487 L C 1.264 178.180 176.870 0.077 0.000 1.074 487 L CA 1.309 56.196 54.840 0.078 0.000 0.757 487 L CB -0.087 42.069 42.059 0.162 0.000 0.918 487 L HN 0.817 nan 8.230 nan 0.000 0.444 488 T N -4.133 110.483 114.554 0.103 0.000 2.879 488 T HA 0.513 4.863 4.350 -0.000 0.000 0.290 488 T C 0.850 175.630 174.700 0.133 0.000 0.993 488 T CA -0.305 61.856 62.100 0.103 0.000 0.975 488 T CB 1.390 70.318 68.868 0.101 0.000 0.981 488 T HN 0.163 nan 8.240 nan 0.000 0.439 489 G N 1.312 110.191 108.800 0.132 0.000 2.509 489 G HA2 0.117 4.077 3.960 -0.000 0.000 0.218 489 G HA3 0.117 4.077 3.960 -0.000 0.000 0.218 489 G C 1.555 176.585 174.900 0.217 0.000 1.124 489 G CA 0.466 45.666 45.100 0.167 0.000 0.776 489 G HN 1.112 nan 8.290 nan 0.000 0.547 490 A N 0.957 123.889 122.820 0.187 0.000 2.024 490 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 490 A C 2.366 180.098 177.584 0.246 0.000 1.164 490 A CA 1.695 53.866 52.037 0.224 0.000 0.643 490 A CB -0.320 18.757 19.000 0.129 0.000 0.806 490 A HN 0.312 nan 8.150 nan 0.000 0.451 491 M N -0.491 119.226 119.600 0.194 0.000 2.195 491 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 491 M C 2.008 178.372 176.300 0.108 0.000 1.066 491 M CA 1.228 56.625 55.300 0.161 0.000 1.089 491 M CB -1.451 31.235 32.600 0.143 0.000 1.377 491 M HN 0.438 nan 8.290 nan 0.000 0.411 492 L N -1.626 119.649 121.223 0.087 0.000 2.127 492 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 492 L C 2.045 178.773 176.870 -0.235 0.000 1.089 492 L CA 1.329 56.110 54.840 -0.098 0.000 0.757 492 L CB -0.719 41.211 42.059 -0.215 0.000 0.899 492 L HN 0.229 nan 8.230 nan 0.000 0.434 493 Y N -1.366 118.939 120.300 0.008 0.000 2.500 493 Y HA -0.044 4.505 4.550 -0.000 0.000 0.270 493 Y C 2.661 178.557 175.900 -0.006 0.000 1.134 493 Y CA 0.638 58.735 58.100 -0.005 0.000 1.293 493 Y CB -0.065 38.394 38.460 -0.002 0.000 1.063 493 Y HN 0.219 nan 8.280 nan 0.000 0.534 494 S N -0.959 114.815 115.700 0.124 0.000 2.527 494 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 494 S C 1.497 176.086 174.600 -0.017 0.000 1.046 494 S CA 0.352 58.592 58.200 0.066 0.000 0.929 494 S CB -0.564 62.700 63.200 0.107 0.000 0.851 494 S HN 0.317 nan 8.310 nan 0.000 0.565 495 L N 1.170 122.387 121.223 -0.011 0.000 2.515 495 L HA 0.430 4.770 4.340 -0.000 0.000 0.223 495 L C 1.547 178.374 176.870 -0.071 0.000 1.079 495 L CA 0.363 55.160 54.840 -0.071 0.000 0.857 495 L CB -0.328 41.727 42.059 -0.008 0.000 1.050 495 L HN 0.737 nan 8.230 nan 0.000 0.476 496 G N 0.894 109.668 108.800 -0.043 0.000 2.484 496 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.225 496 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.225 496 G C 0.531 175.438 174.900 0.011 0.000 1.250 496 G CA 0.118 45.186 45.100 -0.054 0.000 0.926 496 G HN 0.165 nan 8.290 nan 0.000 0.581 497 T N -2.671 111.908 114.554 0.040 0.000 3.060 497 T HA 0.498 4.848 4.350 -0.000 0.000 0.249 497 T C 2.010 176.784 174.700 0.123 0.000 1.079 497 T CA 1.720 63.890 62.100 0.115 0.000 1.013 497 T CB 0.645 69.616 68.868 0.172 0.000 0.975 497 T HN 1.276 nan 8.240 nan 0.000 0.518 498 S N -0.385 115.398 115.700 0.139 0.000 2.502 498 S HA 0.333 4.803 4.470 -0.000 0.000 0.228 498 S C -0.166 174.648 174.600 0.358 0.000 1.061 498 S CA -0.561 57.784 58.200 0.242 0.000 0.935 498 S CB 0.013 63.373 63.200 0.267 0.000 0.809 498 S HN 0.618 nan 8.310 nan 0.000 0.510 499 Y N 1.519 121.833 120.300 0.023 0.000 2.341 499 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 499 Y C 0.472 176.355 175.900 -0.029 0.000 1.014 499 Y CA -1.165 56.968 58.100 0.055 0.000 1.111 499 Y CB 1.519 40.018 38.460 0.066 0.000 1.194 499 Y HN 0.286 nan 8.280 nan 0.000 0.462 500 A N 2.278 125.114 122.820 0.027 0.000 2.346 500 A HA 0.590 4.910 4.320 -0.000 0.000 0.252 500 A C 0.447 178.086 177.584 0.092 0.000 1.089 500 A CA 0.091 52.100 52.037 -0.046 0.000 0.797 500 A CB 0.044 18.961 19.000 -0.138 0.000 1.047 500 A HN 0.861 nan 8.150 nan 0.000 0.494 501 G N -1.101 107.729 108.800 0.051 0.000 2.371 501 G HA2 0.527 4.487 3.960 -0.000 0.000 0.326 501 G HA3 0.527 4.487 3.960 -0.000 0.000 0.326 501 G C -1.040 173.798 174.900 -0.103 0.000 1.127 501 G CA -0.253 44.834 45.100 -0.023 0.000 0.885 501 G HN 1.284 nan 8.290 nan 0.000 0.477 502 V N 2.703 122.486 119.914 -0.218 0.000 2.588 502 V HA 0.827 4.947 4.120 -0.000 0.000 0.304 502 V C -1.338 174.629 176.094 -0.213 0.000 1.042 502 V CA -0.937 61.264 62.300 -0.165 0.000 0.877 502 V CB 1.079 32.813 31.823 -0.148 0.000 0.996 502 V HN 0.568 nan 8.190 nan 0.000 0.425 503 F N 4.285 124.215 119.950 -0.032 0.000 2.561 503 F HA 0.977 5.504 4.527 -0.000 0.000 0.321 503 F C 0.693 176.374 175.800 -0.199 0.000 1.065 503 F CA -0.084 57.953 58.000 0.061 0.000 0.934 503 F CB 2.606 41.681 39.000 0.124 0.000 1.215 503 F HN 0.774 nan 8.300 nan 0.000 0.471 504 G N 0.489 109.341 108.800 0.088 0.000 2.559 504 G HA2 0.260 4.220 3.960 -0.000 0.000 0.291 504 G HA3 0.260 4.220 3.960 -0.000 0.000 0.291 504 G C -1.124 173.852 174.900 0.127 0.000 1.424 504 G CA -0.895 44.106 45.100 -0.165 0.000 0.786 504 G HN 0.597 nan 8.290 nan 0.000 0.485 505 N N -0.452 118.386 118.700 0.229 0.000 2.280 505 N HA 0.074 4.813 4.740 -0.000 0.000 0.192 505 N C 0.012 175.630 175.510 0.180 0.000 1.109 505 N CA -0.222 53.006 53.050 0.298 0.000 0.855 505 N CB 0.559 39.303 38.487 0.428 0.000 0.974 505 N HN 0.458 nan 8.380 nan 0.000 0.482 506 N N 0.399 119.155 118.700 0.093 0.000 2.519 506 N HA 0.013 4.753 4.740 -0.000 0.000 0.291 506 N C -0.334 175.136 175.510 -0.067 0.000 1.107 506 N CA -0.131 52.950 53.050 0.053 0.000 0.904 506 N CB 1.969 40.521 38.487 0.108 0.000 1.500 506 N HN 0.131 nan 8.380 nan 0.000 0.510 507 E N 2.363 122.518 120.200 -0.075 0.000 2.072 507 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 507 E C 1.400 177.863 176.600 -0.230 0.000 0.985 507 E CA 1.414 57.685 56.400 -0.216 0.000 0.801 507 E CB 0.233 29.874 29.700 -0.099 0.000 0.750 507 E HN 0.702 nan 8.360 nan 0.000 0.452 508 E N 1.003 121.143 120.200 -0.100 0.000 2.072 508 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 508 E C 2.276 178.810 176.600 -0.110 0.000 0.985 508 E CA 0.870 57.225 56.400 -0.075 0.000 0.801 508 E CB -0.571 29.136 29.700 0.012 0.000 0.750 508 E HN 0.325 nan 8.360 nan 0.000 0.452 509 L N 1.370 122.534 121.223 -0.099 0.000 2.012 509 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 509 L C 2.414 179.103 176.870 -0.301 0.000 1.073 509 L CA 1.497 56.211 54.840 -0.210 0.000 0.748 509 L CB -0.557 41.414 42.059 -0.146 0.000 0.891 509 L HN 0.060 nan 8.230 nan 0.000 0.431 510 I N 0.227 120.572 120.570 -0.375 0.000 2.163 510 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 510 I C 2.220 178.056 176.117 -0.468 0.000 1.085 510 I CA 1.253 62.230 61.300 -0.538 0.000 1.347 510 I CB -1.529 35.890 38.000 -0.967 0.000 1.044 510 I HN 0.406 nan 8.210 nan 0.000 0.408 511 N N 1.302 119.756 118.700 -0.410 0.000 2.149 511 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 511 N C 1.766 177.171 175.510 -0.175 0.000 1.019 511 N CA 1.211 54.093 53.050 -0.279 0.000 0.857 511 N CB -0.237 38.121 38.487 -0.215 0.000 0.997 511 N HN 0.457 nan 8.380 nan 0.000 0.426 512 K N 0.311 120.628 120.400 -0.139 0.000 2.097 512 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 512 K C 1.877 178.475 176.600 -0.004 0.000 1.050 512 K CA 0.581 56.850 56.287 -0.029 0.000 0.938 512 K CB 0.050 32.580 32.500 0.050 0.000 0.718 512 K HN 0.076 nan 8.250 nan 0.000 0.442 513 I N 1.537 122.017 120.570 -0.150 0.000 2.163 513 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 513 I C 2.231 178.261 176.117 -0.144 0.000 1.085 513 I CA 1.574 62.747 61.300 -0.212 0.000 1.347 513 I CB -1.058 36.729 38.000 -0.355 0.000 1.044 513 I HN 0.172 nan 8.210 nan 0.000 0.408 514 L N 0.100 121.221 121.223 -0.171 0.000 2.083 514 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 514 L C 2.815 179.633 176.870 -0.087 0.000 1.083 514 L CA 1.356 56.114 54.840 -0.137 0.000 0.752 514 L CB -0.920 41.034 42.059 -0.176 0.000 0.899 514 L HN 0.277 nan 8.230 nan 0.000 0.433 515 Q N -0.331 119.426 119.800 -0.071 0.000 2.084 515 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 515 Q C 2.454 178.446 176.000 -0.013 0.000 0.978 515 Q CA 1.956 57.737 55.803 -0.037 0.000 0.844 515 Q CB -0.295 28.426 28.738 -0.029 0.000 0.898 515 Q HN 0.677 nan 8.270 nan 0.000 0.426 516 S N 0.213 115.918 115.700 0.008 0.000 2.399 516 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 516 S C 2.046 176.637 174.600 -0.014 0.000 1.022 516 S CA 1.327 59.544 58.200 0.027 0.000 0.983 516 S CB -0.582 62.669 63.200 0.085 0.000 0.803 516 S HN 0.655 nan 8.310 nan 0.000 0.480 517 S N 1.501 117.175 115.700 -0.044 0.000 2.368 517 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 517 S C 2.189 176.749 174.600 -0.066 0.000 1.030 517 S CA 1.795 59.954 58.200 -0.067 0.000 0.999 517 S CB -0.486 62.673 63.200 -0.068 0.000 0.844 517 S HN 0.626 nan 8.310 nan 0.000 0.459 518 K N 0.492 120.864 120.400 -0.047 0.000 2.057 518 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 518 K C 2.242 178.826 176.600 -0.027 0.000 1.049 518 K CA 2.106 58.369 56.287 -0.040 0.000 0.931 518 K CB -1.971 30.514 32.500 -0.024 0.000 0.714 518 K HN 0.822 nan 8.250 nan 0.000 0.440 519 T N -1.638 112.916 114.554 -0.001 0.000 3.009 519 T HA -0.088 4.262 4.350 -0.000 0.000 0.258 519 T C 2.244 176.983 174.700 0.065 0.000 1.063 519 T CA 1.498 63.618 62.100 0.033 0.000 1.139 519 T CB -0.246 68.650 68.868 0.047 0.000 0.890 519 T HN 0.539 nan 8.240 nan 0.000 0.471 520 S N 1.825 117.553 115.700 0.048 0.000 2.489 520 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 520 S C 1.106 175.729 174.600 0.039 0.000 0.995 520 S CA 0.315 58.558 58.200 0.071 0.000 0.934 520 S CB -0.773 62.415 63.200 -0.021 0.000 0.771 520 S HN 0.546 nan 8.310 nan 0.000 0.522 521 N N 1.558 120.216 118.700 -0.070 0.000 2.714 521 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 521 N C -1.188 174.206 175.510 -0.193 0.000 1.117 521 N CA 1.076 53.984 53.050 -0.237 0.000 0.719 521 N CB -1.275 36.868 38.487 -0.574 0.000 1.081 521 N HN 0.741 nan 8.380 nan 0.000 0.557 522 E N 0.928 121.029 120.200 -0.165 0.000 2.092 522 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 522 E C -2.351 174.166 176.600 -0.139 0.000 0.919 522 E CA -1.579 54.671 56.400 -0.251 0.000 0.760 522 E CB 1.386 30.718 29.700 -0.613 0.000 1.106 522 E HN 0.110 nan 8.360 nan 0.000 0.408 523 P HA 0.157 nan 4.420 nan 0.000 0.286 523 P C -0.568 176.661 177.300 -0.117 0.000 1.269 523 P CA -0.269 62.643 63.100 -0.314 0.000 0.787 523 P CB 1.297 32.463 31.700 -0.890 0.000 0.920 524 V N 3.521 123.397 119.914 -0.062 0.000 3.040 524 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 524 V C -0.862 175.400 176.094 0.280 0.000 1.115 524 V CA -0.611 61.763 62.300 0.122 0.000 0.998 524 V CB 3.183 35.053 31.823 0.079 0.000 1.042 524 V HN 0.666 nan 8.190 nan 0.000 0.433 525 W N 2.353 123.706 121.300 0.089 0.000 3.129 525 W HA 0.385 5.044 4.660 -0.000 0.000 0.333 525 W C -1.744 174.811 176.519 0.061 0.000 1.141 525 W CA -0.843 56.578 57.345 0.126 0.000 1.224 525 W CB 2.051 31.631 29.460 0.199 0.000 1.393 525 W HN 0.746 nan 8.180 nan 0.000 0.499 526 W N 7.568 128.630 121.300 -0.396 0.000 2.356 526 W HA 0.471 5.131 4.660 -0.000 0.000 0.311 526 W C -1.318 175.060 176.519 -0.235 0.000 1.328 526 W CA -0.501 56.636 57.345 -0.347 0.000 1.251 526 W CB 0.073 29.309 29.460 -0.374 0.000 1.280 526 W HN 0.182 nan 8.180 nan 0.000 0.524 527 L N 9.621 130.674 121.223 -0.283 0.000 2.346 527 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 527 L C -1.640 175.029 176.870 -0.335 0.000 1.007 527 L CA -2.291 52.296 54.840 -0.422 0.000 0.818 527 L CB 2.232 43.911 42.059 -0.634 0.000 1.284 527 L HN 0.282 nan 8.230 nan 0.000 0.424 528 P HA 0.165 nan 4.420 nan 0.000 0.274 528 P C -0.766 176.703 177.300 0.281 0.000 1.231 528 P CA -0.111 62.965 63.100 -0.040 0.000 0.790 528 P CB 1.042 32.681 31.700 -0.102 0.000 0.951 529 I N 3.533 124.272 120.570 0.281 0.000 2.287 529 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 529 I C 0.579 176.759 176.117 0.104 0.000 1.069 529 I CA -0.567 60.895 61.300 0.269 0.000 1.237 529 I CB 0.129 38.315 38.000 0.311 0.000 1.418 529 I HN 0.123 nan 8.210 nan 0.000 0.481 530 I N 6.549 127.118 120.570 -0.001 0.000 2.308 530 I HA 0.114 4.284 4.170 -0.000 0.000 0.293 530 I C 1.253 177.234 176.117 -0.226 0.000 1.078 530 I CA -0.184 60.978 61.300 -0.229 0.000 1.292 530 I CB 0.387 38.014 38.000 -0.622 0.000 1.423 530 I HN 0.533 nan 8.210 nan 0.000 0.493 531 N N 4.164 122.799 118.700 -0.108 0.000 2.309 531 N HA -0.186 4.554 4.740 -0.000 0.000 0.182 531 N C 1.617 177.098 175.510 -0.048 0.000 1.018 531 N CA 0.843 53.871 53.050 -0.037 0.000 0.876 531 N CB 0.045 38.531 38.487 -0.003 0.000 0.972 531 N HN 0.602 nan 8.380 nan 0.000 0.434 532 E N 0.163 120.286 120.200 -0.128 0.000 2.187 532 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 532 E C 0.925 177.583 176.600 0.096 0.000 1.004 532 E CA 1.256 57.621 56.400 -0.059 0.000 0.813 532 E CB -0.104 29.533 29.700 -0.106 0.000 0.736 532 E HN 0.604 nan 8.360 nan 0.000 0.468 533 Y N -1.448 118.882 120.300 0.051 0.000 2.523 533 Y HA 0.036 4.586 4.550 -0.000 0.000 0.279 533 Y C 2.219 178.151 175.900 0.054 0.000 1.139 533 Y CA -0.164 57.967 58.100 0.051 0.000 1.296 533 Y CB 0.188 38.683 38.460 0.059 0.000 1.045 533 Y HN -0.027 nan 8.280 nan 0.000 0.538 534 R N 2.043 122.649 120.500 0.177 0.000 2.105 534 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 534 R C 2.102 178.466 176.300 0.106 0.000 1.135 534 R CA 1.553 57.729 56.100 0.127 0.000 0.967 534 R CB -0.798 29.548 30.300 0.077 0.000 0.861 534 R HN 0.240 nan 8.270 nan 0.000 0.442 535 A N -0.481 122.398 122.820 0.097 0.000 2.070 535 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 535 A C 2.064 179.690 177.584 0.070 0.000 1.159 535 A CA 1.932 54.012 52.037 0.071 0.000 0.656 535 A CB -1.111 17.926 19.000 0.061 0.000 0.800 535 A HN 0.645 nan 8.150 nan 0.000 0.453 536 T N -2.206 112.400 114.554 0.087 0.000 3.072 536 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 536 T C 1.322 176.063 174.700 0.070 0.000 1.127 536 T CA 1.001 63.139 62.100 0.063 0.000 1.107 536 T CB -0.409 68.486 68.868 0.045 0.000 0.910 536 T HN 0.345 nan 8.240 nan 0.000 0.513 537 L N 0.725 122.005 121.223 0.095 0.000 2.611 537 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 537 L C 0.195 177.123 176.870 0.096 0.000 1.137 537 L CA -0.391 54.520 54.840 0.117 0.000 0.901 537 L CB -0.486 41.678 42.059 0.175 0.000 1.098 537 L HN 0.142 nan 8.230 nan 0.000 0.456 538 N N 1.218 119.956 118.700 0.064 0.000 2.431 538 N HA 0.010 4.750 4.740 -0.000 0.000 0.265 538 N C 0.045 175.577 175.510 0.037 0.000 1.184 538 N CA 0.285 53.360 53.050 0.042 0.000 0.943 538 N CB 1.192 39.692 38.487 0.022 0.000 1.080 538 N HN -0.035 nan 8.380 nan 0.000 0.477 539 S N 1.364 117.090 115.700 0.045 0.000 2.586 539 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 539 S C 1.323 175.910 174.600 -0.021 0.000 1.281 539 S CA -0.579 57.647 58.200 0.044 0.000 1.035 539 S CB 1.093 64.346 63.200 0.089 0.000 0.962 539 S HN 0.553 nan 8.310 nan 0.000 0.512 540 K N 2.844 123.199 120.400 -0.074 0.000 2.148 540 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 540 K C 0.649 176.977 176.600 -0.452 0.000 1.050 540 K CA 1.871 57.987 56.287 -0.285 0.000 0.942 540 K CB -0.238 32.029 32.500 -0.389 0.000 0.724 540 K HN 0.777 nan 8.250 nan 0.000 0.446 541 Y N -1.084 119.230 120.300 0.023 0.000 2.594 541 Y HA 0.452 5.002 4.550 -0.000 0.000 0.283 541 Y C 0.903 176.820 175.900 0.029 0.000 1.140 541 Y CA -0.003 58.110 58.100 0.022 0.000 1.261 541 Y CB -0.161 38.311 38.460 0.019 0.000 1.358 541 Y HN 0.018 nan 8.280 nan 0.000 0.513 542 A N 0.308 123.241 122.820 0.188 0.000 2.246 542 A HA 0.205 4.525 4.320 -0.000 0.000 0.291 542 A C 0.734 178.373 177.584 0.091 0.000 1.103 542 A CA -0.059 52.059 52.037 0.134 0.000 0.844 542 A CB 0.075 19.161 19.000 0.143 0.000 1.136 542 A HN 0.284 nan 8.150 nan 0.000 0.500 543 D N -0.707 119.740 120.400 0.079 0.000 2.149 543 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 543 D C 0.345 176.679 176.300 0.056 0.000 0.990 543 D CA 1.836 55.864 54.000 0.047 0.000 0.839 543 D CB 0.029 40.844 40.800 0.025 0.000 0.948 543 D HN 0.433 nan 8.370 nan 0.000 0.460 544 I N -0.394 120.241 120.570 0.109 0.000 2.841 544 I HA 0.121 4.291 4.170 -0.000 0.000 0.298 544 I C -1.422 174.826 176.117 0.218 0.000 1.304 544 I CA -0.764 60.627 61.300 0.152 0.000 1.019 544 I CB 1.975 40.072 38.000 0.162 0.000 1.282 544 I HN -0.319 nan 8.210 nan 0.000 0.432 545 N N 4.826 123.649 118.700 0.205 0.000 2.515 545 N HA 0.171 4.911 4.740 -0.000 0.000 0.279 545 N C 0.254 175.896 175.510 0.221 0.000 1.164 545 N CA -0.281 52.876 53.050 0.177 0.000 0.982 545 N CB 1.613 40.165 38.487 0.108 0.000 1.170 545 N HN 0.658 nan 8.380 nan 0.000 0.474 546 Q N 1.189 121.015 119.800 0.045 0.000 2.119 546 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 546 Q C 0.247 176.078 176.000 -0.282 0.000 0.972 546 Q CA 1.142 56.749 55.803 -0.326 0.000 0.847 546 Q CB 0.176 28.771 28.738 -0.238 0.000 0.903 546 Q HN 0.742 nan 8.270 nan 0.000 0.433 547 I N -3.606 116.907 120.570 -0.095 0.000 3.145 547 I HA 0.501 4.671 4.170 -0.000 0.000 0.313 547 I C -0.520 175.593 176.117 -0.005 0.000 1.122 547 I CA -1.230 60.032 61.300 -0.063 0.000 0.987 547 I CB 2.107 40.066 38.000 -0.069 0.000 1.236 547 I HN -0.256 nan 8.210 nan 0.000 0.453 548 S N 0.694 116.391 115.700 -0.005 0.000 2.562 548 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 548 S C 0.851 175.440 174.600 -0.018 0.000 1.281 548 S CA -0.025 58.174 58.200 -0.002 0.000 1.045 548 S CB 0.983 64.174 63.200 -0.015 0.000 0.962 548 S HN 0.811 nan 8.310 nan 0.000 0.503 549 S N 2.280 117.972 115.700 -0.014 0.000 2.535 549 S HA 0.053 4.523 4.470 -0.000 0.000 0.214 549 S C 1.420 176.001 174.600 -0.031 0.000 0.980 549 S CA 0.415 58.602 58.200 -0.021 0.000 0.907 549 S CB -0.024 63.169 63.200 -0.012 0.000 0.790 549 S HN 0.730 nan 8.310 nan 0.000 0.510 550 S N 0.692 116.369 115.700 -0.038 0.000 2.641 550 S HA 0.280 4.750 4.470 -0.000 0.000 0.239 550 S C 0.435 174.982 174.600 -0.089 0.000 1.081 550 S CA -0.109 58.059 58.200 -0.053 0.000 0.904 550 S CB -0.606 62.569 63.200 -0.040 0.000 0.803 550 S HN 0.214 nan 8.310 nan 0.000 0.510 551 V N 3.477 123.317 119.914 -0.122 0.000 2.521 551 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 551 V C 0.837 176.834 176.094 -0.161 0.000 1.034 551 V CA 0.065 62.235 62.300 -0.218 0.000 1.045 551 V CB 0.992 32.607 31.823 -0.346 0.000 0.974 551 V HN 0.437 nan 8.190 nan 0.000 0.480 552 K N 3.158 123.464 120.400 -0.157 0.000 2.367 552 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 552 K C 1.049 177.601 176.600 -0.080 0.000 1.027 552 K CA 0.429 56.653 56.287 -0.106 0.000 1.075 552 K CB 0.492 32.934 32.500 -0.097 0.000 0.845 552 K HN 0.737 nan 8.250 nan 0.000 0.529 553 A N 1.670 124.431 122.820 -0.100 0.000 3.026 553 A HA 0.096 4.416 4.320 -0.000 0.000 0.272 553 A C 0.927 178.530 177.584 0.032 0.000 1.782 553 A CA -0.160 51.876 52.037 -0.003 0.000 1.451 553 A CB -0.426 18.597 19.000 0.037 0.000 1.081 553 A HN 0.130 nan 8.150 nan 0.000 0.611 554 S N 0.411 116.125 115.700 0.022 0.000 2.399 554 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 554 S C 2.122 176.747 174.600 0.042 0.000 1.022 554 S CA 1.730 59.944 58.200 0.023 0.000 0.983 554 S CB -0.072 63.137 63.200 0.014 0.000 0.803 554 S HN 0.740 nan 8.310 nan 0.000 0.480 555 S N 1.811 117.560 115.700 0.083 0.000 2.383 555 S HA 0.075 4.545 4.470 -0.000 0.000 0.227 555 S C 1.783 176.300 174.600 -0.137 0.000 1.026 555 S CA 0.883 59.111 58.200 0.048 0.000 0.981 555 S CB -0.385 62.963 63.200 0.247 0.000 0.818 555 S HN 0.467 nan 8.310 nan 0.000 0.472 556 I N 1.097 121.702 120.570 0.057 0.000 2.252 556 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 556 I C 2.161 178.343 176.117 0.109 0.000 1.102 556 I CA 0.840 62.208 61.300 0.112 0.000 1.385 556 I CB -0.567 37.645 38.000 0.353 0.000 1.064 556 I HN 0.137 nan 8.210 nan 0.000 0.414 557 V N 1.303 121.289 119.914 0.119 0.000 2.343 557 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 557 V C 2.774 178.933 176.094 0.108 0.000 1.051 557 V CA 2.053 64.427 62.300 0.123 0.000 1.036 557 V CB -0.995 30.869 31.823 0.069 0.000 0.654 557 V HN 0.495 nan 8.190 nan 0.000 0.451 558 A N -0.391 122.453 122.820 0.040 0.000 1.933 558 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 558 A C 2.473 180.093 177.584 0.059 0.000 1.175 558 A CA 2.167 54.226 52.037 0.036 0.000 0.628 558 A CB -0.616 18.374 19.000 -0.017 0.000 0.814 558 A HN 0.523 nan 8.150 nan 0.000 0.444 559 S N -0.046 115.630 115.700 -0.041 0.000 2.368 559 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 559 S C 1.811 176.557 174.600 0.243 0.000 1.029 559 S CA 1.395 59.622 58.200 0.045 0.000 0.988 559 S CB -0.463 62.642 63.200 -0.158 0.000 0.838 559 S HN 0.496 nan 8.310 nan 0.000 0.462 560 L N 0.130 121.470 121.223 0.196 0.000 2.042 560 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 560 L C 2.201 179.184 176.870 0.188 0.000 1.076 560 L CA 1.414 56.372 54.840 0.196 0.000 0.749 560 L CB -0.494 41.677 42.059 0.188 0.000 0.893 560 L HN 0.263 nan 8.230 nan 0.000 0.432 561 F N 0.399 120.402 119.950 0.090 0.000 2.069 561 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 561 F C 2.231 178.137 175.800 0.177 0.000 1.113 561 F CA 1.662 59.737 58.000 0.126 0.000 1.214 561 F CB -0.101 38.956 39.000 0.095 0.000 0.978 561 F HN -0.125 nan 8.300 nan 0.000 0.474 562 L N 0.261 121.597 121.223 0.188 0.000 2.083 562 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 562 L C 2.468 179.137 176.870 -0.334 0.000 1.083 562 L CA 1.671 56.507 54.840 -0.006 0.000 0.752 562 L CB -0.737 41.365 42.059 0.071 0.000 0.899 562 L HN 0.145 nan 8.230 nan 0.000 0.433 563 K N 0.138 120.353 120.400 -0.309 0.000 2.209 563 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 563 K C 1.824 178.209 176.600 -0.359 0.000 1.048 563 K CA 1.012 57.018 56.287 -0.468 0.000 0.940 563 K CB 0.140 32.655 32.500 0.025 0.000 0.729 563 K HN 0.222 nan 8.250 nan 0.000 0.451 564 E N -0.254 119.753 120.200 -0.320 0.000 2.338 564 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 564 E C 0.855 176.975 176.600 -0.801 0.000 1.007 564 E CA 0.856 56.942 56.400 -0.522 0.000 0.849 564 E CB 0.012 29.306 29.700 -0.676 0.000 0.774 564 E HN 0.383 nan 8.360 nan 0.000 0.506 565 F N -0.175 119.527 119.950 -0.414 0.000 2.664 565 F HA 0.104 4.631 4.527 -0.000 0.000 0.303 565 F C 0.462 176.069 175.800 -0.323 0.000 1.092 565 F CA -0.059 57.739 58.000 -0.337 0.000 1.305 565 F CB 0.785 39.592 39.000 -0.321 0.000 1.054 565 F HN -0.316 nan 8.300 nan 0.000 0.565 566 V N 0.744 120.471 119.914 -0.312 0.000 2.409 566 V HA 0.201 4.321 4.120 -0.000 0.000 0.290 566 V C 0.499 176.489 176.094 -0.173 0.000 1.017 566 V CA -0.623 61.526 62.300 -0.252 0.000 0.841 566 V CB 1.611 33.218 31.823 -0.361 0.000 1.003 566 V HN 0.166 nan 8.190 nan 0.000 0.426 567 Q N 2.249 121.978 119.800 -0.119 0.000 2.089 567 Q HA 0.132 4.472 4.340 -0.000 0.000 0.195 567 Q C 0.663 176.635 176.000 -0.046 0.000 0.963 567 Q CA 0.910 56.657 55.803 -0.093 0.000 0.834 567 Q CB 0.311 28.997 28.738 -0.087 0.000 0.906 567 Q HN 0.701 nan 8.270 nan 0.000 0.452 568 N N -0.089 118.595 118.700 -0.026 0.000 2.381 568 N HA 0.116 4.856 4.740 -0.000 0.000 0.257 568 N C -1.351 174.171 175.510 0.020 0.000 1.409 568 N CA 0.185 53.234 53.050 -0.002 0.000 0.836 568 N CB 1.618 40.096 38.487 -0.015 0.000 1.384 568 N HN -0.034 nan 8.380 nan 0.000 0.490 569 T N 0.141 114.724 114.554 0.049 0.000 2.886 569 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 569 T C -0.040 174.759 174.700 0.165 0.000 1.012 569 T CA -0.487 61.662 62.100 0.082 0.000 0.982 569 T CB 2.356 71.273 68.868 0.082 0.000 1.018 569 T HN 0.179 nan 8.240 nan 0.000 0.451 570 A N 2.603 125.533 122.820 0.183 0.000 2.580 570 A HA 0.358 4.678 4.320 -0.000 0.000 0.244 570 A C -0.613 177.194 177.584 0.373 0.000 1.045 570 A CA 0.164 52.369 52.037 0.279 0.000 0.761 570 A CB -0.446 18.770 19.000 0.360 0.000 0.962 570 A HN 0.857 nan 8.150 nan 0.000 0.512 571 W N 2.365 123.738 121.300 0.120 0.000 3.129 571 W HA 0.610 5.270 4.660 -0.000 0.000 0.333 571 W C -0.654 175.913 176.519 0.080 0.000 1.141 571 W CA 0.059 57.465 57.345 0.102 0.000 1.224 571 W CB 1.215 30.733 29.460 0.097 0.000 1.393 571 W HN 0.974 nan 8.180 nan 0.000 0.499 572 A N 3.498 125.952 122.820 -0.609 0.000 2.469 572 A HA 0.719 5.039 4.320 -0.000 0.000 0.299 572 A C -2.182 174.934 177.584 -0.781 0.000 1.098 572 A CA -0.687 50.873 52.037 -0.795 0.000 0.737 572 A CB 1.684 20.412 19.000 -0.453 0.000 1.312 572 A HN 1.002 nan 8.150 nan 0.000 0.414 573 H N 0.222 118.907 119.070 -0.640 0.000 2.840 573 H HA 0.669 5.225 4.556 -0.000 0.000 0.340 573 H C -1.803 173.524 175.328 -0.003 0.000 1.004 573 H CA -0.630 55.260 56.048 -0.264 0.000 1.288 573 H CB 0.770 30.399 29.762 -0.222 0.000 1.607 573 H HN 0.475 nan 8.280 nan 0.000 0.522 574 I N 4.530 124.902 120.570 -0.330 0.000 2.354 574 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 574 I C -0.394 175.554 176.117 -0.282 0.000 1.007 574 I CA -0.651 60.506 61.300 -0.238 0.000 1.167 574 I CB 1.213 39.159 38.000 -0.090 0.000 1.320 574 I HN 0.599 nan 8.210 nan 0.000 0.458 575 D N 7.858 128.124 120.400 -0.223 0.000 2.380 575 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 575 D C 0.521 176.799 176.300 -0.037 0.000 1.154 575 D CA -0.298 53.656 54.000 -0.076 0.000 0.859 575 D CB 1.066 41.926 40.800 0.101 0.000 1.045 575 D HN 0.566 nan 8.370 nan 0.000 0.495 576 I N 0.895 121.426 120.570 -0.065 0.000 3.889 576 I HA 0.369 4.539 4.170 -0.000 0.000 0.332 576 I C 1.473 177.549 176.117 -0.069 0.000 1.493 576 I CA -0.597 60.613 61.300 -0.149 0.000 1.158 576 I CB 0.619 38.520 38.000 -0.165 0.000 1.117 576 I HN 0.193 nan 8.210 nan 0.000 0.411 577 A N 1.944 124.770 122.820 0.010 0.000 1.940 577 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 577 A C 2.279 180.000 177.584 0.229 0.000 1.176 577 A CA 2.063 54.169 52.037 0.115 0.000 0.631 577 A CB -1.183 17.901 19.000 0.140 0.000 0.814 577 A HN 0.569 nan 8.150 nan 0.000 0.446 578 G N -0.945 107.938 108.800 0.138 0.000 2.494 578 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 578 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 578 G C 1.355 176.358 174.900 0.171 0.000 1.140 578 G CA 1.339 46.541 45.100 0.170 0.000 0.801 578 G HN 1.069 nan 8.290 nan 0.000 0.536 579 V N -2.050 117.860 119.914 -0.007 0.000 3.660 579 V HA 0.248 4.368 4.120 -0.000 0.000 0.276 579 V C 2.293 178.376 176.094 -0.020 0.000 1.317 579 V CA 1.341 63.578 62.300 -0.104 0.000 1.097 579 V CB 0.356 31.837 31.823 -0.571 0.000 0.863 579 V HN 0.232 nan 8.190 nan 0.000 0.438 580 S N -0.173 115.587 115.700 0.100 0.000 2.368 580 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 580 S C 0.685 175.466 174.600 0.303 0.000 1.029 580 S CA 0.612 58.934 58.200 0.203 0.000 0.988 580 S CB -0.233 63.075 63.200 0.180 0.000 0.838 580 S HN 0.819 nan 8.310 nan 0.000 0.462 581 W N 2.807 124.143 121.300 0.061 0.000 2.417 581 W HA 0.414 5.074 4.660 -0.000 0.000 0.317 581 W C -0.489 175.814 176.519 -0.359 0.000 1.121 581 W CA -0.889 56.314 57.345 -0.237 0.000 1.208 581 W CB 0.766 29.822 29.460 -0.673 0.000 1.253 581 W HN 0.160 nan 8.180 nan 0.000 0.533 582 N N 5.275 123.572 118.700 -0.671 0.000 2.482 582 N HA 0.049 4.789 4.740 -0.000 0.000 0.242 582 N C 0.544 175.789 175.510 -0.442 0.000 1.100 582 N CA -0.066 52.753 53.050 -0.386 0.000 0.946 582 N CB -0.107 38.210 38.487 -0.282 0.000 1.227 582 N HN 0.280 nan 8.380 nan 0.000 0.508 583 F N 2.538 122.537 119.950 0.082 0.000 2.171 583 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 583 F C 2.507 178.361 175.800 0.089 0.000 1.090 583 F CA 1.748 59.865 58.000 0.194 0.000 1.293 583 F CB -0.471 38.636 39.000 0.178 0.000 1.013 583 F HN 0.519 nan 8.300 nan 0.000 0.486 584 K N 0.394 120.907 120.400 0.188 0.000 2.057 584 K HA 0.180 4.500 4.320 -0.000 0.000 0.206 584 K C 2.058 178.691 176.600 0.054 0.000 1.050 584 K CA 1.371 57.726 56.287 0.114 0.000 0.935 584 K CB -1.468 31.086 32.500 0.091 0.000 0.715 584 K HN 0.339 nan 8.250 nan 0.000 0.439 585 A N -0.406 122.407 122.820 -0.011 0.000 2.238 585 A HA 0.336 4.655 4.320 -0.000 0.000 0.210 585 A C 0.912 178.440 177.584 -0.094 0.000 1.179 585 A CA 0.676 52.684 52.037 -0.048 0.000 0.827 585 A CB 0.045 19.008 19.000 -0.061 0.000 0.856 585 A HN 0.557 nan 8.150 nan 0.000 0.488 586 R N -0.848 119.585 120.500 -0.112 0.000 3.422 586 R HA -0.184 4.156 4.340 -0.000 0.000 0.267 586 R C -0.303 175.825 176.300 -0.286 0.000 1.074 586 R CA 1.425 57.506 56.100 -0.031 0.000 0.718 586 R CB -2.206 28.158 30.300 0.108 0.000 1.157 586 R HN 0.834 nan 8.270 nan 0.000 0.440 587 K N -2.314 117.548 120.400 -0.896 0.000 2.548 587 K HA 0.620 4.940 4.320 -0.000 0.000 0.282 587 K C -3.255 172.484 176.600 -1.436 0.000 1.006 587 K CA -2.385 53.286 56.287 -1.027 0.000 0.892 587 K CB 2.535 34.804 32.500 -0.386 0.000 1.499 587 K HN -0.273 nan 8.250 nan 0.000 0.433 588 P HA 0.188 nan 4.420 nan 0.000 0.274 588 P C -0.478 176.760 177.300 -0.104 0.000 1.237 588 P CA -0.512 62.378 63.100 -0.350 0.000 0.793 588 P CB 0.673 32.368 31.700 -0.007 0.000 0.977 589 K N 0.890 121.278 120.400 -0.020 0.000 2.361 589 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 589 K C 1.112 177.639 176.600 -0.122 0.000 1.039 589 K CA 0.615 56.900 56.287 -0.002 0.000 1.001 589 K CB -0.408 32.147 32.500 0.092 0.000 0.795 589 K HN 0.824 nan 8.250 nan 0.000 0.495 590 G N 2.454 111.239 108.800 -0.025 0.000 2.249 590 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 590 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 590 G C -0.117 174.751 174.900 -0.052 0.000 1.036 590 G CA -0.122 44.933 45.100 -0.074 0.000 0.824 590 G HN 0.351 nan 8.290 nan 0.000 0.504 591 F N 0.473 120.372 119.950 -0.085 0.000 2.572 591 F HA 0.407 4.934 4.527 -0.000 0.000 0.370 591 F C 1.566 177.330 175.800 -0.060 0.000 1.103 591 F CA 1.798 59.760 58.000 -0.063 0.000 1.286 591 F CB 0.731 39.721 39.000 -0.017 0.000 1.105 591 F HN 0.879 nan 8.300 nan 0.000 0.583 592 G N 3.179 111.757 108.800 -0.370 0.000 2.284 592 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 592 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 592 G C 0.764 175.572 174.900 -0.153 0.000 1.009 592 G CA 0.034 45.053 45.100 -0.135 0.000 0.625 592 G HN 0.649 nan 8.290 nan 0.000 0.501 593 V N 1.415 121.226 119.914 -0.172 0.000 2.295 593 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 593 V C 2.892 178.823 176.094 -0.272 0.000 1.049 593 V CA 2.866 65.071 62.300 -0.158 0.000 1.024 593 V CB -0.525 31.213 31.823 -0.142 0.000 0.648 593 V HN 0.494 nan 8.190 nan 0.000 0.447 594 R N -0.545 119.733 120.500 -0.371 0.000 2.066 594 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 594 R C 2.262 178.377 176.300 -0.308 0.000 1.131 594 R CA 1.520 57.309 56.100 -0.519 0.000 0.955 594 R CB -0.654 29.421 30.300 -0.375 0.000 0.851 594 R HN 0.394 nan 8.270 nan 0.000 0.432 595 L N 1.365 122.445 121.223 -0.240 0.000 1.990 595 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 595 L C 2.001 178.841 176.870 -0.050 0.000 1.072 595 L CA 1.804 56.558 54.840 -0.144 0.000 0.755 595 L CB -0.416 41.533 42.059 -0.183 0.000 0.889 595 L HN 0.149 nan 8.230 nan 0.000 0.432 596 L N -1.311 119.882 121.223 -0.050 0.000 2.046 596 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 596 L C 2.370 179.303 176.870 0.105 0.000 1.077 596 L CA 1.716 56.588 54.840 0.054 0.000 0.747 596 L CB -1.092 41.000 42.059 0.054 0.000 0.896 596 L HN 0.335 nan 8.230 nan 0.000 0.432 597 T N -1.014 113.528 114.554 -0.019 0.000 2.674 597 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 597 T C 1.779 176.512 174.700 0.056 0.000 1.039 597 T CA 1.107 63.194 62.100 -0.023 0.000 1.150 597 T CB -0.158 68.585 68.868 -0.207 0.000 0.864 597 T HN 0.280 nan 8.240 nan 0.000 0.427 598 E N 0.727 120.963 120.200 0.061 0.000 2.130 598 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 598 E C 1.890 178.545 176.600 0.091 0.000 0.998 598 E CA 0.877 57.344 56.400 0.113 0.000 0.806 598 E CB -0.489 29.276 29.700 0.109 0.000 0.738 598 E HN 0.518 nan 8.360 nan 0.000 0.459 599 F N 1.939 121.865 119.950 -0.039 0.000 2.069 599 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 599 F C 2.378 178.158 175.800 -0.033 0.000 1.113 599 F CA 1.902 59.867 58.000 -0.060 0.000 1.214 599 F CB -0.589 38.360 39.000 -0.085 0.000 0.978 599 F HN -0.071 nan 8.300 nan 0.000 0.474 600 V N -1.216 118.605 119.914 -0.154 0.000 2.343 600 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 600 V C 2.226 178.216 176.094 -0.173 0.000 1.051 600 V CA 1.701 63.858 62.300 -0.239 0.000 1.036 600 V CB -1.288 30.496 31.823 -0.065 0.000 0.654 600 V HN 0.335 nan 8.190 nan 0.000 0.451 601 L N 1.930 123.109 121.223 -0.073 0.000 2.093 601 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 601 L C 3.004 179.841 176.870 -0.055 0.000 1.085 601 L CA 2.172 56.992 54.840 -0.034 0.000 0.755 601 L CB -1.958 40.121 42.059 0.033 0.000 0.904 601 L HN 0.641 nan 8.230 nan 0.000 0.435 602 N N -0.294 118.360 118.700 -0.076 0.000 2.080 602 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 602 N C 1.092 176.538 175.510 -0.107 0.000 1.036 602 N CA 1.593 54.599 53.050 -0.073 0.000 0.846 602 N CB -1.239 37.215 38.487 -0.056 0.000 1.015 602 N HN 0.519 nan 8.380 nan 0.000 0.423 603 D N 0.000 120.274 120.400 -0.210 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.883 54.000 -0.195 0.000 0.868 603 D CB 0.000 40.599 40.800 -0.335 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683