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 3kqz_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 0.000 174.637 174.600 0.062 0.000 1.055 86 S CA 0.000 58.242 58.200 0.070 0.000 1.107 86 S CB 0.000 63.242 63.200 0.070 0.000 0.593 87 E N 1.855 122.090 120.200 0.058 0.000 2.338 87 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 87 E C 0.080 176.722 176.600 0.071 0.000 1.029 87 E CA -0.087 56.345 56.400 0.054 0.000 0.872 87 E CB 0.956 30.682 29.700 0.043 0.000 1.015 87 E HN 1.504 nan 8.360 nan 0.000 0.417 88 V N 3.130 123.089 119.914 0.074 0.000 2.455 88 V HA 0.462 4.582 4.120 -0.000 0.000 0.273 88 V C -2.117 174.040 176.094 0.105 0.000 1.045 88 V CA -1.692 60.678 62.300 0.115 0.000 0.976 88 V CB 0.883 32.778 31.823 0.119 0.000 0.993 88 V HN 0.766 nan 8.190 nan 0.000 0.475 89 P HA 0.210 nan 4.420 nan 0.000 0.268 89 P C -0.872 176.436 177.300 0.013 0.000 1.208 89 P CA 0.086 63.198 63.100 0.021 0.000 0.777 89 P CB 0.609 32.274 31.700 -0.058 0.000 0.875 90 Q N 0.180 119.965 119.800 -0.024 0.000 2.397 90 Q HA 0.314 4.654 4.340 -0.000 0.000 0.275 90 Q C 0.568 176.538 176.000 -0.051 0.000 1.090 90 Q CA -0.929 54.859 55.803 -0.024 0.000 0.809 90 Q CB 2.493 31.223 28.738 -0.012 0.000 1.362 90 Q HN 0.070 nan 8.270 nan 0.000 0.431 91 V N 0.470 120.353 119.914 -0.052 0.000 2.436 91 V HA 0.047 4.167 4.120 -0.000 0.000 0.240 91 V C 0.573 176.645 176.094 -0.037 0.000 1.040 91 V CA 0.607 62.875 62.300 -0.053 0.000 1.052 91 V CB 0.606 32.394 31.823 -0.058 0.000 0.707 91 V HN 0.629 nan 8.190 nan 0.000 0.469 92 V N -1.712 118.182 119.914 -0.033 0.000 2.815 92 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 92 V C 1.255 177.333 176.094 -0.026 0.000 1.064 92 V CA 0.091 62.375 62.300 -0.027 0.000 0.952 92 V CB 1.374 33.182 31.823 -0.026 0.000 1.020 92 V HN 0.332 nan 8.190 nan 0.000 0.439 93 S N 2.186 117.874 115.700 -0.020 0.000 2.465 93 S HA -0.096 4.373 4.470 -0.000 0.000 0.241 93 S C 1.228 175.816 174.600 -0.021 0.000 1.000 93 S CA 1.657 59.847 58.200 -0.017 0.000 0.964 93 S CB -0.831 62.362 63.200 -0.011 0.000 0.763 93 S HN 0.774 nan 8.310 nan 0.000 0.512 94 L N 0.731 121.938 121.223 -0.027 0.000 2.607 94 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 94 L C -0.222 176.610 176.870 -0.063 0.000 1.123 94 L CA -0.239 54.581 54.840 -0.033 0.000 0.890 94 L CB -0.382 41.664 42.059 -0.022 0.000 1.103 94 L HN 0.110 nan 8.230 nan 0.000 0.468 95 D N 2.176 122.535 120.400 -0.068 0.000 2.417 95 D HA 0.148 4.788 4.640 -0.000 0.000 0.250 95 D C -2.091 174.123 176.300 -0.143 0.000 1.166 95 D CA -1.127 52.810 54.000 -0.106 0.000 0.881 95 D CB 0.793 41.559 40.800 -0.057 0.000 1.164 95 D HN -0.044 nan 8.370 nan 0.000 0.467 96 P HA 0.044 nan 4.420 nan 0.000 0.269 96 P C 0.599 177.811 177.300 -0.147 0.000 1.209 96 P CA -0.064 62.850 63.100 -0.311 0.000 0.776 96 P CB 0.460 31.643 31.700 -0.862 0.000 0.876 97 T N -2.713 111.807 114.554 -0.056 0.000 3.182 97 T HA 0.410 4.760 4.350 -0.000 0.000 0.277 97 T C 0.107 174.823 174.700 0.026 0.000 1.013 97 T CA -0.187 61.911 62.100 -0.003 0.000 0.900 97 T CB -0.629 68.247 68.868 0.014 0.000 1.098 97 T HN 0.517 nan 8.240 nan 0.000 0.543 98 S N 0.290 116.019 115.700 0.048 0.000 2.587 98 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 98 S C -1.276 173.424 174.600 0.167 0.000 1.154 98 S CA -1.206 57.045 58.200 0.085 0.000 0.824 98 S CB 0.616 63.861 63.200 0.076 0.000 1.118 98 S HN 0.296 nan 8.310 nan 0.000 0.462 99 I N 2.607 123.259 120.570 0.137 0.000 2.371 99 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 99 I C -2.081 174.083 176.117 0.077 0.000 1.028 99 I CA -2.094 59.300 61.300 0.157 0.000 1.345 99 I CB 1.159 39.195 38.000 0.060 0.000 1.407 99 I HN 0.500 nan 8.210 nan 0.000 0.501 100 P HA 0.297 nan 4.420 nan 0.000 0.276 100 P C -0.867 176.330 177.300 -0.172 0.000 1.235 100 P CA 0.020 63.066 63.100 -0.092 0.000 0.772 100 P CB 1.117 32.674 31.700 -0.239 0.000 0.871 101 I N 2.086 122.560 120.570 -0.161 0.000 2.545 101 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 101 I C 0.321 176.291 176.117 -0.245 0.000 1.040 101 I CA -0.834 60.289 61.300 -0.294 0.000 1.068 101 I CB 2.198 39.920 38.000 -0.464 0.000 1.251 101 I HN 0.291 nan 8.210 nan 0.000 0.424 102 E N 4.378 124.465 120.200 -0.188 0.000 2.109 102 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 102 E C -0.543 176.096 176.600 0.065 0.000 0.954 102 E CA -0.215 56.178 56.400 -0.011 0.000 0.779 102 E CB 1.379 31.136 29.700 0.096 0.000 1.093 102 E HN 0.431 nan 8.360 nan 0.000 0.401 103 Y N 1.680 122.069 120.300 0.149 0.000 2.239 103 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 103 Y C 0.731 176.525 175.900 -0.176 0.000 1.126 103 Y CA 0.108 58.232 58.100 0.040 0.000 1.128 103 Y CB 0.167 38.564 38.460 -0.104 0.000 1.066 103 Y HN 0.368 nan 8.280 nan 0.000 0.516 104 N N 1.267 119.988 118.700 0.035 0.000 2.421 104 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 104 N C -0.512 175.041 175.510 0.071 0.000 1.173 104 N CA -0.099 52.923 53.050 -0.048 0.000 0.960 104 N CB 0.367 38.809 38.487 -0.075 0.000 1.273 104 N HN 0.175 nan 8.380 nan 0.000 0.497 105 T N -0.448 114.245 114.554 0.232 0.000 2.918 105 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 105 T C -1.727 172.894 174.700 -0.132 0.000 1.001 105 T CA -2.081 60.048 62.100 0.048 0.000 1.041 105 T CB 1.743 70.642 68.868 0.053 0.000 1.028 105 T HN 0.054 nan 8.240 nan 0.000 0.511 106 P HA -0.074 nan 4.420 nan 0.000 0.217 106 P C 1.614 178.607 177.300 -0.512 0.000 1.148 106 P CA 0.692 63.465 63.100 -0.544 0.000 0.828 106 P CB -0.115 30.856 31.700 -1.214 0.000 0.783 107 I N -1.311 118.887 120.570 -0.619 0.000 2.361 107 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 107 I C 1.851 177.561 176.117 -0.678 0.000 1.133 107 I CA 1.766 62.616 61.300 -0.751 0.000 1.413 107 I CB -1.702 35.614 38.000 -1.140 0.000 1.073 107 I HN 0.171 nan 8.210 nan 0.000 0.424 108 H N 0.379 119.266 119.070 -0.306 0.000 2.545 108 H HA -0.058 4.498 4.556 -0.000 0.000 0.282 108 H C 1.320 176.518 175.328 -0.217 0.000 1.020 108 H CA 0.828 56.741 56.048 -0.225 0.000 1.243 108 H CB 0.040 29.709 29.762 -0.155 0.000 1.377 108 H HN 0.318 nan 8.280 nan 0.000 0.581 109 D N 0.210 120.518 120.400 -0.154 0.000 2.349 109 D HA 0.061 4.701 4.640 -0.000 0.000 0.214 109 D C 0.054 176.255 176.300 -0.165 0.000 1.063 109 D CA 0.220 54.141 54.000 -0.131 0.000 0.847 109 D CB 0.602 41.331 40.800 -0.118 0.000 0.933 109 D HN 0.362 nan 8.370 nan 0.000 0.513 110 I N 1.749 122.190 120.570 -0.216 0.000 2.379 110 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 110 I C 0.750 176.763 176.117 -0.173 0.000 1.063 110 I CA -0.188 60.996 61.300 -0.193 0.000 1.351 110 I CB 0.764 38.657 38.000 -0.178 0.000 1.410 110 I HN -0.425 nan 8.210 nan 0.000 0.505 111 K N 6.053 126.323 120.400 -0.216 0.000 2.312 111 K HA 0.397 4.717 4.320 -0.000 0.000 0.287 111 K C -0.986 175.584 176.600 -0.050 0.000 1.062 111 K CA -0.355 55.840 56.287 -0.153 0.000 0.934 111 K CB 0.838 33.194 32.500 -0.240 0.000 1.027 111 K HN 0.394 nan 8.250 nan 0.000 0.478 112 V N 5.197 125.110 119.914 -0.001 0.000 2.435 112 V HA 0.275 4.395 4.120 -0.000 0.000 0.290 112 V C -0.298 175.791 176.094 -0.009 0.000 1.030 112 V CA -0.749 61.577 62.300 0.042 0.000 0.881 112 V CB 1.544 33.426 31.823 0.099 0.000 0.983 112 V HN 0.757 nan 8.190 nan 0.000 0.445 113 Q N 3.041 122.801 119.800 -0.066 0.000 2.394 113 Q HA 0.693 5.033 4.340 -0.000 0.000 0.273 113 Q C -1.373 174.325 176.000 -0.503 0.000 1.089 113 Q CA -0.712 54.919 55.803 -0.286 0.000 0.812 113 Q CB 3.087 31.604 28.738 -0.369 0.000 1.353 113 Q HN 0.514 nan 8.270 nan 0.000 0.438 114 V N 1.808 121.365 119.914 -0.595 0.000 2.667 114 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 114 V C -1.145 174.468 176.094 -0.802 0.000 1.048 114 V CA -0.668 61.296 62.300 -0.560 0.000 0.928 114 V CB 1.196 32.861 31.823 -0.263 0.000 1.004 114 V HN 0.650 nan 8.190 nan 0.000 0.444 115 Y N -0.793 119.303 120.300 -0.340 0.000 2.524 115 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 115 Y C 0.423 176.208 175.900 -0.191 0.000 1.005 115 Y CA -0.801 57.088 58.100 -0.351 0.000 1.025 115 Y CB 1.428 39.418 38.460 -0.783 0.000 1.275 115 Y HN 0.718 nan 8.280 nan 0.000 0.460 116 D N 1.040 121.510 120.400 0.116 0.000 2.348 116 D HA 0.447 5.087 4.640 -0.000 0.000 0.253 116 D C 1.144 177.581 176.300 0.228 0.000 1.161 116 D CA 0.340 54.412 54.000 0.120 0.000 0.876 116 D CB 0.933 41.785 40.800 0.086 0.000 1.160 116 D HN 0.851 nan 8.370 nan 0.000 0.459 117 I N 0.960 121.663 120.570 0.222 0.000 2.502 117 I HA 0.094 4.264 4.170 -0.000 0.000 0.258 117 I C 2.859 179.080 176.117 0.173 0.000 1.172 117 I CA 2.810 64.262 61.300 0.252 0.000 1.430 117 I CB -2.024 36.091 38.000 0.192 0.000 1.086 117 I HN 0.957 nan 8.210 nan 0.000 0.440 118 K N 0.874 121.354 120.400 0.133 0.000 2.015 118 K HA -0.164 4.156 4.320 -0.000 0.000 0.220 118 K C 2.515 179.173 176.600 0.097 0.000 1.055 118 K CA 2.037 58.382 56.287 0.096 0.000 0.951 118 K CB -2.109 30.438 32.500 0.078 0.000 0.725 118 K HN 1.425 nan 8.250 nan 0.000 0.449 119 G N 0.082 108.955 108.800 0.122 0.000 2.990 119 G HA2 0.421 4.381 3.960 -0.000 0.000 0.206 119 G HA3 0.421 4.381 3.960 -0.000 0.000 0.206 119 G C 1.067 176.022 174.900 0.092 0.000 1.169 119 G CA 0.792 45.955 45.100 0.104 0.000 0.819 119 G HN 1.598 nan 8.290 nan 0.000 0.517 120 G N -1.599 107.253 108.800 0.087 0.000 2.860 120 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.553 120 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.553 120 G C -0.251 174.596 174.900 -0.089 0.000 1.439 120 G CA -0.343 44.767 45.100 0.018 0.000 0.879 120 G HN 0.808 nan 8.290 nan 0.000 0.545 121 C N 1.237 120.392 119.300 -0.242 0.000 2.417 121 C HA 0.701 5.161 4.460 -0.000 0.000 0.324 121 C C 0.247 175.035 174.990 -0.337 0.000 1.240 121 C CA -1.372 57.261 59.018 -0.642 0.000 1.632 121 C CB 1.162 28.430 27.740 -0.787 0.000 2.241 121 C HN 0.777 nan 8.230 nan 0.000 0.499 122 N N 0.788 119.298 118.700 -0.316 0.000 2.495 122 N HA 0.516 5.256 4.740 -0.000 0.000 0.280 122 N C -0.734 174.714 175.510 -0.103 0.000 1.168 122 N CA -0.308 52.665 53.050 -0.129 0.000 0.978 122 N CB 1.380 39.827 38.487 -0.067 0.000 1.191 122 N HN 0.459 nan 8.380 nan 0.000 0.497 123 V N 0.854 120.743 119.914 -0.041 0.000 2.464 123 V HA 0.225 4.345 4.120 -0.000 0.000 0.255 123 V C 1.203 177.296 176.094 -0.001 0.000 0.946 123 V CA -0.276 62.015 62.300 -0.016 0.000 0.988 123 V CB 0.219 32.048 31.823 0.011 0.000 1.210 123 V HN 0.835 nan 8.190 nan 0.000 0.523 124 E N 1.173 121.372 120.200 -0.002 0.000 2.122 124 E HA 0.323 4.673 4.350 -0.000 0.000 0.190 124 E C 0.922 177.527 176.600 0.009 0.000 0.977 124 E CA 1.608 58.011 56.400 0.005 0.000 0.820 124 E CB 0.194 29.892 29.700 -0.003 0.000 0.770 124 E HN 0.944 nan 8.360 nan 0.000 0.462 125 E N -2.421 117.780 120.200 0.003 0.000 2.460 125 E HA 0.599 4.949 4.350 -0.000 0.000 0.277 125 E C 1.135 177.735 176.600 -0.001 0.000 1.010 125 E CA 0.242 56.645 56.400 0.006 0.000 0.838 125 E CB 0.124 29.822 29.700 -0.004 0.000 1.448 125 E HN 1.294 nan 8.360 nan 0.000 0.462 126 G N -0.751 108.056 108.800 0.011 0.000 2.648 126 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.357 126 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.357 126 G C 0.354 175.215 174.900 -0.065 0.000 1.342 126 G CA 1.089 46.189 45.100 0.001 0.000 0.978 126 G HN 1.717 nan 8.290 nan 0.000 0.532 127 L N 0.315 121.497 121.223 -0.068 0.000 2.305 127 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 127 L C 0.064 176.883 176.870 -0.085 0.000 1.013 127 L CA -0.132 54.638 54.840 -0.117 0.000 0.819 127 L CB 2.036 44.010 42.059 -0.142 0.000 1.227 127 L HN 0.560 nan 8.230 nan 0.000 0.417 128 T N 6.565 121.072 114.554 -0.079 0.000 2.772 128 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 128 T C -0.384 174.267 174.700 -0.082 0.000 0.994 128 T CA -0.259 61.784 62.100 -0.096 0.000 0.951 128 T CB 0.501 69.316 68.868 -0.089 0.000 0.933 128 T HN 0.279 nan 8.240 nan 0.000 0.447 129 I N 3.572 124.053 120.570 -0.148 0.000 2.441 129 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 129 I C -0.518 175.485 176.117 -0.190 0.000 0.994 129 I CA -1.183 60.071 61.300 -0.077 0.000 1.144 129 I CB 1.306 39.257 38.000 -0.083 0.000 1.314 129 I HN 0.533 nan 8.210 nan 0.000 0.445 130 F N 5.343 125.311 119.950 0.030 0.000 2.415 130 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 130 F C 0.343 176.128 175.800 -0.025 0.000 1.119 130 F CA -0.570 57.435 58.000 0.009 0.000 1.069 130 F CB 1.099 40.123 39.000 0.039 0.000 1.124 130 F HN 0.128 nan 8.300 nan 0.000 0.472 131 L N 5.670 126.881 121.223 -0.019 0.000 2.295 131 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 131 L C -0.322 176.546 176.870 -0.003 0.000 1.079 131 L CA -0.726 54.044 54.840 -0.116 0.000 0.830 131 L CB 0.103 41.871 42.059 -0.484 0.000 1.200 131 L HN 0.418 nan 8.230 nan 0.000 0.438 132 V N 0.644 120.603 119.914 0.076 0.000 2.735 132 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 132 V C -0.576 175.550 176.094 0.053 0.000 1.061 132 V CA -0.660 61.678 62.300 0.062 0.000 0.913 132 V CB 1.893 33.744 31.823 0.047 0.000 1.005 132 V HN 0.807 nan 8.190 nan 0.000 0.428 133 N N 2.094 120.812 118.700 0.030 0.000 3.294 133 N HA 0.543 5.283 4.740 -0.000 0.000 0.355 133 N C -1.011 174.506 175.510 0.012 0.000 1.497 133 N CA -0.912 52.156 53.050 0.030 0.000 0.707 133 N CB 1.557 40.064 38.487 0.033 0.000 1.732 133 N HN 0.899 nan 8.380 nan 0.000 0.640 134 N N -1.669 117.040 118.700 0.014 0.000 2.976 134 N HA 0.254 4.994 4.740 -0.000 0.000 0.249 134 N C -3.105 172.412 175.510 0.011 0.000 1.258 134 N CA -0.810 52.242 53.050 0.004 0.000 0.864 134 N CB 1.500 39.984 38.487 -0.005 0.000 1.551 134 N HN 0.341 nan 8.380 nan 0.000 0.607 135 P HA 0.227 nan 4.420 nan 0.000 0.271 135 P C -0.086 177.220 177.300 0.009 0.000 1.226 135 P CA 0.686 63.795 63.100 0.014 0.000 0.765 135 P CB 0.857 32.566 31.700 0.016 0.000 0.835 136 G N 0.977 109.784 108.800 0.012 0.000 2.738 136 G HA2 0.128 4.088 3.960 -0.000 0.000 0.262 136 G HA3 0.128 4.088 3.960 -0.000 0.000 0.262 136 G C 0.022 174.926 174.900 0.007 0.000 1.032 136 G CA 0.094 45.199 45.100 0.008 0.000 1.278 136 G HN 0.779 nan 8.290 nan 0.000 0.537 137 K N -0.979 119.428 120.400 0.012 0.000 2.673 137 K HA 1.140 5.460 4.320 -0.000 0.000 0.299 137 K C 1.108 177.717 176.600 0.016 0.000 0.969 137 K CA 1.788 58.083 56.287 0.013 0.000 1.151 137 K CB -0.330 32.182 32.500 0.020 0.000 3.456 137 K HN 2.158 nan 8.250 nan 0.000 1.144 138 E N -2.993 117.221 120.200 0.024 0.000 1.122 138 E HA 0.091 4.441 4.350 -0.000 0.000 0.204 138 E C 0.537 177.159 176.600 0.038 0.000 0.854 138 E CA 1.545 57.961 56.400 0.027 0.000 0.854 138 E CB -2.225 27.487 29.700 0.020 0.000 4.918 138 E HN 1.634 nan 8.360 nan 0.000 0.557 139 N N 0.353 119.080 118.700 0.046 0.000 2.447 139 N HA 0.718 5.458 4.740 -0.000 0.000 0.271 139 N C 1.015 176.539 175.510 0.024 0.000 1.226 139 N CA 0.296 53.368 53.050 0.036 0.000 0.980 139 N CB 0.994 39.508 38.487 0.045 0.000 1.206 139 N HN 1.221 nan 8.380 nan 0.000 0.558 140 G N -0.628 108.178 108.800 0.009 0.000 2.570 140 G HA2 0.496 4.455 3.960 -0.000 0.000 0.276 140 G HA3 0.496 4.455 3.960 -0.000 0.000 0.276 140 G C -2.235 172.653 174.900 -0.021 0.000 1.346 140 G CA -0.501 44.594 45.100 -0.008 0.000 1.034 140 G HN 0.649 nan 8.290 nan 0.000 0.512 141 P HA 0.151 nan 4.420 nan 0.000 0.272 141 P C -0.170 177.065 177.300 -0.107 0.000 1.230 141 P CA -0.302 62.752 63.100 -0.076 0.000 0.788 141 P CB 0.808 32.454 31.700 -0.090 0.000 0.949 142 V N 0.563 120.371 119.914 -0.176 0.000 2.508 142 V HA 0.423 4.543 4.120 -0.000 0.000 0.281 142 V C 0.955 176.926 176.094 -0.204 0.000 1.041 142 V CA 0.308 62.456 62.300 -0.253 0.000 1.016 142 V CB -0.305 31.211 31.823 -0.512 0.000 0.984 142 V HN 0.741 nan 8.190 nan 0.000 0.478 143 K N 4.682 124.981 120.400 -0.170 0.000 2.463 143 K HA 0.729 5.049 4.320 -0.000 0.000 0.255 143 K C -1.046 175.449 176.600 -0.175 0.000 0.942 143 K CA -0.647 55.542 56.287 -0.165 0.000 0.814 143 K CB 1.399 33.828 32.500 -0.117 0.000 1.122 143 K HN 0.507 nan 8.250 nan 0.000 0.425 144 I N 1.143 121.567 120.570 -0.244 0.000 2.519 144 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 144 I C 1.529 177.533 176.117 -0.188 0.000 1.047 144 I CA 0.316 61.439 61.300 -0.294 0.000 1.381 144 I CB 2.131 39.799 38.000 -0.554 0.000 1.417 144 I HN 0.734 nan 8.210 nan 0.000 0.540 145 S N 2.770 118.400 115.700 -0.118 0.000 2.575 145 S HA 0.319 4.789 4.470 -0.000 0.000 0.230 145 S C 0.988 175.573 174.600 -0.026 0.000 1.062 145 S CA 0.348 58.514 58.200 -0.056 0.000 0.913 145 S CB -0.138 63.053 63.200 -0.015 0.000 0.837 145 S HN 0.808 nan 8.310 nan 0.000 0.487 146 S N 1.643 117.347 115.700 0.006 0.000 2.564 146 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 146 S C 0.066 174.675 174.600 0.015 0.000 1.333 146 S CA -0.045 58.194 58.200 0.065 0.000 1.048 146 S CB -0.003 63.322 63.200 0.207 0.000 0.900 146 S HN 0.677 nan 8.310 nan 0.000 0.505 147 K N 1.601 122.011 120.400 0.018 0.000 2.218 147 K HA 0.679 4.999 4.320 -0.000 0.000 0.276 147 K C -0.480 176.122 176.600 0.003 0.000 1.022 147 K CA -0.489 55.797 56.287 -0.002 0.000 0.946 147 K CB 0.771 33.271 32.500 -0.000 0.000 1.000 147 K HN 0.778 nan 8.250 nan 0.000 0.468 148 V N 1.047 120.959 119.914 -0.003 0.000 2.495 148 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 148 V C 1.201 177.290 176.094 -0.008 0.000 1.031 148 V CA -0.381 61.920 62.300 0.001 0.000 0.871 148 V CB 1.420 33.270 31.823 0.045 0.000 0.988 148 V HN 1.034 nan 8.190 nan 0.000 0.432 149 N N 1.403 120.089 118.700 -0.023 0.000 2.441 149 N HA 0.454 5.194 4.740 -0.000 0.000 0.225 149 N C 0.063 175.572 175.510 -0.002 0.000 1.208 149 N CA 0.637 53.679 53.050 -0.014 0.000 0.847 149 N CB -0.262 38.212 38.487 -0.022 0.000 1.121 149 N HN 1.017 nan 8.380 nan 0.000 0.479 150 D N -0.946 119.460 120.400 0.009 0.000 2.970 150 D HA 0.651 5.291 4.640 -0.000 0.000 0.230 150 D C 0.337 176.654 176.300 0.027 0.000 1.276 150 D CA 0.104 54.116 54.000 0.021 0.000 0.910 150 D CB 0.326 41.144 40.800 0.029 0.000 1.590 150 D HN 0.794 nan 8.370 nan 0.000 0.551 154 S N 1.225 116.963 115.700 0.065 0.000 2.392 154 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 154 S C 2.166 176.770 174.600 0.007 0.000 1.041 154 S CA 3.004 61.215 58.200 0.018 0.000 1.026 154 S CB -0.246 62.953 63.200 -0.002 0.000 0.845 154 S HN 1.378 nan 8.310 nan 0.000 0.465 155 E N 1.024 121.247 120.200 0.038 0.000 2.085 155 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 155 E C 1.640 178.265 176.600 0.043 0.000 0.994 155 E CA 1.580 57.997 56.400 0.029 0.000 0.801 155 E CB -1.156 28.569 29.700 0.043 0.000 0.743 155 E HN 0.609 nan 8.360 nan 0.000 0.453 156 F N 1.426 121.341 119.950 -0.059 0.000 2.069 156 F HA 0.008 4.534 4.527 -0.000 0.000 0.298 156 F C 2.465 178.211 175.800 -0.090 0.000 1.113 156 F CA 2.497 60.447 58.000 -0.083 0.000 1.214 156 F CB -0.536 38.418 39.000 -0.076 0.000 0.978 156 F HN 0.270 nan 8.300 nan 0.000 0.474 157 L N 0.018 121.043 121.223 -0.331 0.000 2.627 157 L HA 0.403 4.743 4.340 -0.000 0.000 0.233 157 L C 1.346 178.019 176.870 -0.327 0.000 1.144 157 L CA 0.860 55.413 54.840 -0.478 0.000 0.892 157 L CB -2.597 39.242 42.059 -0.366 0.000 1.039 157 L HN 0.358 nan 8.230 nan 0.000 0.442 158 K N -0.358 119.903 120.400 -0.232 0.000 2.180 158 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 158 K C 0.834 177.316 176.600 -0.196 0.000 1.014 158 K CA 0.343 56.526 56.287 -0.174 0.000 0.913 158 K CB -0.358 32.074 32.500 -0.113 0.000 1.008 158 K HN 0.561 nan 8.250 nan 0.000 0.490 159 D N 0.529 120.835 120.400 -0.157 0.000 2.224 159 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 159 D C 2.335 178.543 176.300 -0.153 0.000 0.965 159 D CA 1.622 55.528 54.000 -0.157 0.000 0.852 159 D CB 0.033 40.757 40.800 -0.126 0.000 0.947 159 D HN 0.831 nan 8.370 nan 0.000 0.494 160 E N 0.829 120.949 120.200 -0.134 0.000 2.049 160 E HA -0.307 4.043 4.350 -0.000 0.000 0.198 160 E C 2.012 178.511 176.600 -0.169 0.000 1.007 160 E CA 1.980 58.303 56.400 -0.129 0.000 0.809 160 E CB -1.880 27.760 29.700 -0.100 0.000 0.749 160 E HN 0.530 nan 8.360 nan 0.000 0.450 161 N N -0.062 118.525 118.700 -0.188 0.000 2.270 161 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 161 N C 2.071 177.398 175.510 -0.306 0.000 1.016 161 N CA 1.801 54.711 53.050 -0.234 0.000 0.870 161 N CB -0.333 38.034 38.487 -0.199 0.000 0.979 161 N HN 0.351 nan 8.380 nan 0.000 0.431 162 M N 0.571 120.012 119.600 -0.265 0.000 2.254 162 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 162 M C 2.613 178.789 176.300 -0.207 0.000 1.066 162 M CA 1.278 56.461 55.300 -0.194 0.000 1.123 162 M CB -1.216 31.240 32.600 -0.241 0.000 1.388 162 M HN 0.713 nan 8.290 nan 0.000 0.425 163 E N 1.232 121.300 120.200 -0.219 0.000 2.219 163 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 163 E C 2.154 178.608 176.600 -0.244 0.000 0.998 163 E CA 2.239 58.524 56.400 -0.192 0.000 0.818 163 E CB -1.239 28.367 29.700 -0.157 0.000 0.741 163 E HN 0.698 nan 8.360 nan 0.000 0.477 164 K N -0.484 119.659 120.400 -0.428 0.000 2.442 164 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 164 K C 0.537 176.802 176.600 -0.559 0.000 1.042 164 K CA 0.894 56.846 56.287 -0.559 0.000 0.958 164 K CB -0.477 31.558 32.500 -0.775 0.000 0.766 164 K HN 0.533 nan 8.250 nan 0.000 0.474 165 F N 0.464 120.383 119.950 -0.053 0.000 2.508 165 F HA 0.383 4.910 4.527 -0.000 0.000 0.325 165 F C 0.400 176.128 175.800 -0.120 0.000 1.090 165 F CA -1.428 56.550 58.000 -0.036 0.000 0.945 165 F CB 1.955 40.916 39.000 -0.066 0.000 1.156 165 F HN 0.304 nan 8.300 nan 0.000 0.463 166 N N -0.533 118.275 118.700 0.180 0.000 2.471 166 N HA 0.526 5.266 4.740 -0.000 0.000 0.288 166 N C -0.680 174.909 175.510 0.131 0.000 1.220 166 N CA -0.860 52.243 53.050 0.088 0.000 0.893 166 N CB 1.669 40.213 38.487 0.095 0.000 1.256 166 N HN 0.283 nan 8.380 nan 0.000 0.534 167 V N -1.304 118.666 119.914 0.093 0.000 3.621 167 V HA 0.146 4.266 4.120 -0.000 0.000 0.285 167 V C 0.637 176.813 176.094 0.137 0.000 1.346 167 V CA -0.121 62.258 62.300 0.133 0.000 1.104 167 V CB -1.357 30.501 31.823 0.058 0.000 0.913 167 V HN 0.760 nan 8.190 nan 0.000 0.432 168 K N 2.100 122.572 120.400 0.120 0.000 2.513 168 K HA -0.130 4.190 4.320 -0.000 0.000 0.275 168 K C -0.045 176.612 176.600 0.094 0.000 1.025 168 K CA 0.372 56.715 56.287 0.094 0.000 1.125 168 K CB -0.198 32.355 32.500 0.088 0.000 0.843 168 K HN 0.269 nan 8.250 nan 0.000 0.486 169 L N 4.951 126.218 121.223 0.073 0.000 2.640 169 L HA -0.042 4.298 4.340 -0.000 0.000 0.280 169 L C 1.308 178.210 176.870 0.052 0.000 1.229 169 L CA 1.866 56.745 54.840 0.064 0.000 0.919 169 L CB -0.529 41.565 42.059 0.058 0.000 1.168 169 L HN 1.141 nan 8.230 nan 0.000 0.496 170 G N 1.811 110.633 108.800 0.037 0.000 2.267 170 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.257 170 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.257 170 G C 0.599 175.488 174.900 -0.018 0.000 0.998 170 G CA 0.452 45.556 45.100 0.006 0.000 0.620 170 G HN 0.972 nan 8.290 nan 0.000 0.529 171 T N 0.443 115.006 114.554 0.015 0.000 2.853 171 T HA 0.687 5.037 4.350 -0.000 0.000 0.298 171 T C 0.652 175.263 174.700 -0.148 0.000 0.978 171 T CA 1.467 63.569 62.100 0.004 0.000 1.152 171 T CB 0.199 69.129 68.868 0.104 0.000 0.914 171 T HN 1.849 nan 8.240 nan 0.000 0.539 172 S N 2.228 117.769 115.700 -0.264 0.000 2.667 172 S HA 0.925 5.395 4.470 -0.000 0.000 0.292 172 S C -1.282 173.037 174.600 -0.469 0.000 1.126 172 S CA -0.993 56.847 58.200 -0.600 0.000 0.881 172 S CB 1.983 64.944 63.200 -0.398 0.000 1.132 172 S HN 0.668 nan 8.310 nan 0.000 0.492 173 K N 1.207 121.262 120.400 -0.576 0.000 2.546 173 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 173 K C -1.661 174.894 176.600 -0.075 0.000 0.937 173 K CA -0.573 55.557 56.287 -0.262 0.000 0.833 173 K CB 1.927 34.240 32.500 -0.312 0.000 1.378 173 K HN 1.021 nan 8.250 nan 0.000 0.432 174 H N -0.084 118.829 119.070 -0.262 0.000 2.930 174 H HA 0.582 5.138 4.556 -0.000 0.000 0.371 174 H C -1.533 173.600 175.328 -0.324 0.000 1.169 174 H CA -0.796 55.165 56.048 -0.146 0.000 1.157 174 H CB 1.066 30.725 29.762 -0.172 0.000 1.789 174 H HN 0.407 nan 8.280 nan 0.000 0.547 175 F N 1.220 121.013 119.950 -0.262 0.000 2.551 175 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 175 F C -0.634 174.920 175.800 -0.410 0.000 1.089 175 F CA -0.793 56.998 58.000 -0.348 0.000 0.915 175 F CB 1.887 40.608 39.000 -0.465 0.000 1.186 175 F HN 0.417 nan 8.300 nan 0.000 0.456 176 Y N 4.021 124.238 120.300 -0.139 0.000 2.320 176 Y HA 0.672 5.222 4.550 -0.000 0.000 0.324 176 Y C 0.365 176.129 175.900 -0.227 0.000 1.190 176 Y CA -0.432 57.557 58.100 -0.185 0.000 1.215 176 Y CB 1.436 39.776 38.460 -0.200 0.000 1.221 176 Y HN 0.526 nan 8.280 nan 0.000 0.486 177 M N 0.849 120.339 119.600 -0.182 0.000 2.895 177 M HA 0.498 4.978 4.480 -0.000 0.000 0.271 177 M C -2.313 173.761 176.300 -0.376 0.000 1.174 177 M CA -0.826 54.328 55.300 -0.243 0.000 0.816 177 M CB 1.711 34.191 32.600 -0.200 0.000 1.647 177 M HN 0.323 nan 8.290 nan 0.000 0.506 178 F N 2.337 122.298 119.950 0.018 0.000 2.397 178 F HA 0.553 5.080 4.527 -0.000 0.000 0.331 178 F C 0.658 176.465 175.800 0.011 0.000 1.090 178 F CA -0.061 57.952 58.000 0.022 0.000 1.065 178 F CB 1.055 40.069 39.000 0.022 0.000 1.184 178 F HN 0.740 nan 8.300 nan 0.000 0.499 179 N N 0.104 118.927 118.700 0.206 0.000 2.671 179 N HA 0.141 4.881 4.740 -0.000 0.000 0.303 179 N C 0.157 175.732 175.510 0.109 0.000 1.277 179 N CA -0.560 52.559 53.050 0.116 0.000 0.933 179 N CB 0.132 38.665 38.487 0.075 0.000 1.190 179 N HN 0.434 nan 8.380 nan 0.000 0.600 180 D N -0.882 119.560 120.400 0.070 0.000 2.369 180 D HA -0.125 4.515 4.640 -0.000 0.000 0.213 180 D C 0.155 176.483 176.300 0.046 0.000 0.982 180 D CA 1.183 55.213 54.000 0.050 0.000 0.931 180 D CB -0.158 40.663 40.800 0.035 0.000 0.889 180 D HN 0.432 nan 8.370 nan 0.000 0.487 181 N N -0.834 117.903 118.700 0.062 0.000 2.205 181 N HA 0.048 4.788 4.740 -0.000 0.000 0.201 181 N C 0.508 176.052 175.510 0.057 0.000 1.128 181 N CA 0.772 53.853 53.050 0.051 0.000 0.867 181 N CB 0.446 38.965 38.487 0.052 0.000 0.996 181 N HN 0.174 nan 8.380 nan 0.000 0.503 182 K N -0.013 120.437 120.400 0.083 0.000 3.069 182 K HA -0.212 4.108 4.320 -0.000 0.000 0.267 182 K C 0.005 176.743 176.600 0.231 0.000 1.082 182 K CA 1.127 57.448 56.287 0.056 0.000 0.782 182 K CB -2.848 29.578 32.500 -0.122 0.000 1.230 182 K HN 0.286 nan 8.250 nan 0.000 0.488 183 N N -0.135 118.747 118.700 0.304 0.000 2.489 183 N HA 0.685 5.425 4.740 -0.000 0.000 0.284 183 N C 0.431 176.150 175.510 0.349 0.000 1.158 183 N CA 0.216 53.445 53.050 0.299 0.000 0.965 183 N CB 1.643 40.218 38.487 0.146 0.000 1.195 183 N HN 0.813 nan 8.380 nan 0.000 0.506 184 S N 0.322 116.142 115.700 0.200 0.000 2.448 184 S HA 0.578 5.048 4.470 -0.000 0.000 0.279 184 S C 0.256 174.842 174.600 -0.023 0.000 1.195 184 S CA -0.602 57.556 58.200 -0.070 0.000 1.051 184 S CB -0.582 62.583 63.200 -0.059 0.000 0.948 184 S HN 0.583 nan 8.310 nan 0.000 0.493 185 V N 1.271 121.128 119.914 -0.095 0.000 2.667 185 V HA 0.959 5.079 4.120 -0.000 0.000 0.308 185 V C 0.208 176.144 176.094 -0.264 0.000 1.048 185 V CA -0.852 61.381 62.300 -0.111 0.000 0.928 185 V CB 1.357 33.137 31.823 -0.071 0.000 1.004 185 V HN 1.314 nan 8.190 nan 0.000 0.444 186 A N 3.384 125.983 122.820 -0.368 0.000 2.343 186 A HA 0.899 5.219 4.320 -0.000 0.000 0.316 186 A C -0.934 176.497 177.584 -0.255 0.000 1.104 186 A CA -0.599 51.077 52.037 -0.601 0.000 0.768 186 A CB 1.600 19.990 19.000 -1.018 0.000 1.213 186 A HN 1.597 nan 8.150 nan 0.000 0.456 187 V N 1.261 121.083 119.914 -0.154 0.000 2.760 187 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 187 V C 0.497 176.758 176.094 0.278 0.000 1.077 187 V CA 0.290 62.644 62.300 0.089 0.000 0.910 187 V CB 1.726 33.625 31.823 0.125 0.000 1.008 187 V HN 1.634 nan 8.190 nan 0.000 0.424 188 G N 2.276 111.303 108.800 0.379 0.000 2.490 188 G HA2 0.666 4.626 3.960 -0.000 0.000 0.308 188 G HA3 0.666 4.626 3.960 -0.000 0.000 0.308 188 G C -1.981 173.159 174.900 0.401 0.000 1.286 188 G CA -0.171 45.169 45.100 0.400 0.000 0.825 188 G HN 1.293 nan 8.290 nan 0.000 0.479 189 Y N -1.516 118.861 120.300 0.129 0.000 2.588 189 Y HA 0.800 5.350 4.550 -0.000 0.000 0.343 189 Y C -1.297 174.616 175.900 0.021 0.000 1.065 189 Y CA -1.556 56.600 58.100 0.094 0.000 1.038 189 Y CB 1.684 40.184 38.460 0.068 0.000 1.297 189 Y HN 0.527 nan 8.280 nan 0.000 0.467 190 V N 2.676 122.532 119.914 -0.096 0.000 2.495 190 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 190 V C 0.534 176.706 176.094 0.128 0.000 1.031 190 V CA -0.451 61.753 62.300 -0.160 0.000 0.871 190 V CB 1.416 33.173 31.823 -0.110 0.000 0.988 190 V HN 1.143 nan 8.190 nan 0.000 0.432 191 G N 2.044 110.944 108.800 0.166 0.000 2.406 191 G HA2 0.298 4.258 3.960 -0.000 0.000 0.251 191 G HA3 0.298 4.258 3.960 -0.000 0.000 0.251 191 G C 0.260 175.226 174.900 0.109 0.000 1.271 191 G CA -0.136 45.108 45.100 0.240 0.000 0.859 191 G HN 0.881 nan 8.290 nan 0.000 0.540 192 C N 2.495 121.849 119.300 0.090 0.000 2.638 192 C HA 0.657 5.117 4.460 -0.000 0.000 0.282 192 C C 1.515 176.539 174.990 0.057 0.000 1.473 192 C CA -0.106 58.946 59.018 0.056 0.000 1.781 192 C CB -1.493 26.265 27.740 0.029 0.000 2.780 192 C HN 1.420 nan 8.230 nan 0.000 0.531 193 G N 1.789 110.627 108.800 0.063 0.000 2.645 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 193 G C 0.820 175.747 174.900 0.045 0.000 1.322 193 G CA 0.212 45.345 45.100 0.054 0.000 0.898 193 G HN 0.372 nan 8.290 nan 0.000 0.573 194 S N -0.938 114.786 115.700 0.039 0.000 2.470 194 S HA 0.253 4.723 4.470 -0.000 0.000 0.222 194 S C 1.142 175.762 174.600 0.034 0.000 1.024 194 S CA 0.874 59.094 58.200 0.032 0.000 0.931 194 S CB 0.266 63.483 63.200 0.028 0.000 0.791 194 S HN 0.975 nan 8.310 nan 0.000 0.513 195 V N 2.171 122.108 119.914 0.039 0.000 2.530 195 V HA 0.458 4.578 4.120 -0.000 0.000 0.282 195 V C 1.065 177.186 176.094 0.045 0.000 1.048 195 V CA -0.260 62.065 62.300 0.041 0.000 0.997 195 V CB 0.881 32.730 31.823 0.043 0.000 0.987 195 V HN 0.319 nan 8.190 nan 0.000 0.477 196 A N 2.300 125.146 122.820 0.043 0.000 2.208 196 A HA 0.335 4.655 4.320 -0.000 0.000 0.209 196 A C 1.021 178.640 177.584 0.058 0.000 1.161 196 A CA 0.792 52.858 52.037 0.048 0.000 0.782 196 A CB -0.679 18.346 19.000 0.043 0.000 0.816 196 A HN 0.989 nan 8.150 nan 0.000 0.477 197 D N -0.177 120.257 120.400 0.056 0.000 2.308 197 D HA 0.570 5.210 4.640 -0.000 0.000 0.242 197 D C -0.945 175.393 176.300 0.064 0.000 1.059 197 D CA -0.463 53.575 54.000 0.062 0.000 0.830 197 D CB 1.169 42.002 40.800 0.054 0.000 1.161 197 D HN 0.086 nan 8.370 nan 0.000 0.494 198 L N 1.838 123.106 121.223 0.075 0.000 2.317 198 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 198 L C 0.778 177.688 176.870 0.067 0.000 1.024 198 L CA -0.890 53.997 54.840 0.078 0.000 0.810 198 L CB 1.837 43.953 42.059 0.096 0.000 1.240 198 L HN 0.568 nan 8.230 nan 0.000 0.427 199 S N 3.167 118.905 115.700 0.064 0.000 2.584 199 S HA 0.161 4.631 4.470 -0.000 0.000 0.273 199 S C 1.146 175.760 174.600 0.023 0.000 1.311 199 S CA -0.011 58.213 58.200 0.040 0.000 1.034 199 S CB 0.720 63.956 63.200 0.060 0.000 0.939 199 S HN 0.761 nan 8.310 nan 0.000 0.513 200 E N 2.675 122.815 120.200 -0.101 0.000 2.217 200 E HA -0.336 4.014 4.350 -0.000 0.000 0.219 200 E C 1.668 178.315 176.600 0.079 0.000 1.070 200 E CA 2.312 58.558 56.400 -0.257 0.000 0.889 200 E CB -0.780 28.726 29.700 -0.323 0.000 0.768 200 E HN 0.861 nan 8.360 nan 0.000 0.465 201 A N 0.277 123.157 122.820 0.101 0.000 1.984 201 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 201 A C 1.801 179.472 177.584 0.145 0.000 1.173 201 A CA 1.085 53.212 52.037 0.149 0.000 0.673 201 A CB -0.045 19.036 19.000 0.135 0.000 0.830 201 A HN 0.232 nan 8.150 nan 0.000 0.453 202 D N -0.553 119.922 120.400 0.125 0.000 2.123 202 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 202 D C 1.773 178.157 176.300 0.141 0.000 0.976 202 D CA 1.454 55.522 54.000 0.114 0.000 0.831 202 D CB -0.363 40.493 40.800 0.094 0.000 0.974 202 D HN 0.335 nan 8.370 nan 0.000 0.469 203 M N 1.158 120.876 119.600 0.197 0.000 2.149 203 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 203 M C 2.044 178.493 176.300 0.248 0.000 1.064 203 M CA 1.367 56.828 55.300 0.269 0.000 1.102 203 M CB -0.264 32.591 32.600 0.424 0.000 1.369 203 M HN -0.252 nan 8.290 nan 0.000 0.408 204 K N -0.252 120.312 120.400 0.272 0.000 2.032 204 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 204 K C 2.178 178.831 176.600 0.088 0.000 1.048 204 K CA 1.910 58.293 56.287 0.161 0.000 0.927 204 K CB -0.530 32.089 32.500 0.198 0.000 0.712 204 K HN 0.602 nan 8.250 nan 0.000 0.441 205 R N -0.232 120.326 120.500 0.096 0.000 2.092 205 R HA -0.026 4.313 4.340 -0.000 0.000 0.231 205 R C 2.350 178.673 176.300 0.039 0.000 1.119 205 R CA 1.416 57.552 56.100 0.061 0.000 0.970 205 R CB -0.610 29.729 30.300 0.064 0.000 0.864 205 R HN 0.168 nan 8.270 nan 0.000 0.440 206 V N 0.578 120.527 119.914 0.059 0.000 2.261 206 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 206 V C 2.396 178.499 176.094 0.015 0.000 1.047 206 V CA 1.609 63.934 62.300 0.041 0.000 1.015 206 V CB -0.304 31.559 31.823 0.066 0.000 0.642 206 V HN 0.101 nan 8.190 nan 0.000 0.446 207 V N -0.345 119.578 119.914 0.015 0.000 2.343 207 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 207 V C 2.335 178.358 176.094 -0.118 0.000 1.051 207 V CA 1.892 64.135 62.300 -0.094 0.000 1.036 207 V CB -0.483 31.223 31.823 -0.195 0.000 0.654 207 V HN 0.440 nan 8.190 nan 0.000 0.451 208 L N -0.183 121.000 121.223 -0.066 0.000 2.043 208 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 208 L C 2.703 179.530 176.870 -0.072 0.000 1.075 208 L CA 2.078 56.887 54.840 -0.053 0.000 0.752 208 L CB -0.670 41.384 42.059 -0.009 0.000 0.891 208 L HN 0.425 nan 8.230 nan 0.000 0.432 209 S N 0.007 115.665 115.700 -0.071 0.000 2.368 209 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 209 S C 1.884 176.394 174.600 -0.150 0.000 1.029 209 S CA 1.215 59.358 58.200 -0.095 0.000 0.988 209 S CB -0.164 62.984 63.200 -0.087 0.000 0.838 209 S HN 0.316 nan 8.310 nan 0.000 0.462 210 L N 1.659 122.787 121.223 -0.159 0.000 2.056 210 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 210 L C 2.249 178.946 176.870 -0.290 0.000 1.078 210 L CA 1.613 56.325 54.840 -0.213 0.000 0.749 210 L CB -0.849 41.110 42.059 -0.166 0.000 0.901 210 L HN 0.203 nan 8.230 nan 0.000 0.433 211 V N -0.330 119.410 119.914 -0.289 0.000 2.343 211 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 211 V C 2.533 178.425 176.094 -0.336 0.000 1.051 211 V CA 2.208 64.277 62.300 -0.385 0.000 1.036 211 V CB -0.954 30.684 31.823 -0.309 0.000 0.654 211 V HN 0.583 nan 8.190 nan 0.000 0.451 212 T N -0.222 114.227 114.554 -0.174 0.000 2.653 212 T HA -0.324 4.026 4.350 -0.000 0.000 0.268 212 T C 1.858 176.481 174.700 -0.128 0.000 1.035 212 T CA 2.281 64.332 62.100 -0.082 0.000 1.154 212 T CB -0.307 68.522 68.868 -0.065 0.000 0.862 212 T HN 0.336 nan 8.240 nan 0.000 0.441 213 M N 0.068 119.525 119.600 -0.239 0.000 2.132 213 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 213 M C 2.188 178.319 176.300 -0.282 0.000 1.065 213 M CA 1.459 56.547 55.300 -0.353 0.000 1.122 213 M CB -0.418 31.854 32.600 -0.548 0.000 1.365 213 M HN 0.198 nan 8.290 nan 0.000 0.411 214 L N -1.425 119.613 121.223 -0.309 0.000 2.191 214 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 214 L C 2.054 178.885 176.870 -0.065 0.000 1.103 214 L CA 1.262 55.936 54.840 -0.275 0.000 0.769 214 L CB -0.751 40.947 42.059 -0.602 0.000 0.908 214 L HN 0.399 nan 8.230 nan 0.000 0.438 215 H N -0.576 118.468 119.070 -0.042 0.000 2.502 215 H HA -0.097 4.459 4.556 -0.000 0.000 0.283 215 H C 0.823 176.124 175.328 -0.045 0.000 1.015 215 H CA 1.009 57.043 56.048 -0.023 0.000 1.298 215 H CB 0.233 29.979 29.762 -0.026 0.000 1.411 215 H HN 0.523 nan 8.280 nan 0.000 0.556 216 D N -1.157 119.285 120.400 0.070 0.000 2.501 216 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 216 D C -0.331 176.002 176.300 0.056 0.000 1.198 216 D CA -0.323 53.705 54.000 0.047 0.000 0.830 216 D CB 0.142 40.967 40.800 0.042 0.000 1.014 216 D HN 0.055 nan 8.370 nan 0.000 0.496 217 N N -0.061 118.668 118.700 0.049 0.000 2.310 217 N HA 0.141 4.881 4.740 -0.000 0.000 0.292 217 N C -1.286 174.265 175.510 0.068 0.000 1.049 217 N CA -0.618 52.488 53.050 0.093 0.000 0.849 217 N CB 2.038 40.604 38.487 0.131 0.000 1.532 217 N HN -0.152 nan 8.380 nan 0.000 0.479 218 K N 2.314 122.755 120.400 0.069 0.000 2.312 218 K HA 0.500 4.820 4.320 -0.000 0.000 0.287 218 K C -0.073 176.582 176.600 0.091 0.000 1.062 218 K CA -0.333 55.989 56.287 0.059 0.000 0.934 218 K CB 0.136 32.657 32.500 0.035 0.000 1.027 218 K HN 0.396 nan 8.250 nan 0.000 0.478 219 L N 1.213 122.486 121.223 0.083 0.000 2.455 219 L HA 0.323 4.662 4.340 -0.000 0.000 0.264 219 L C 1.472 178.399 176.870 0.096 0.000 0.968 219 L CA -0.663 54.229 54.840 0.087 0.000 0.827 219 L CB 2.442 44.535 42.059 0.057 0.000 1.317 219 L HN 0.744 nan 8.230 nan 0.000 0.407 220 S N -0.196 115.562 115.700 0.096 0.000 2.357 220 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 220 S C 0.773 175.465 174.600 0.154 0.000 1.031 220 S CA 0.640 58.914 58.200 0.124 0.000 0.982 220 S CB 0.086 63.348 63.200 0.103 0.000 0.853 220 S HN 0.367 nan 8.310 nan 0.000 0.458 221 K N 0.239 120.705 120.400 0.110 0.000 2.318 221 K HA 0.719 5.038 4.320 -0.000 0.000 0.249 221 K C -1.564 175.073 176.600 0.060 0.000 0.942 221 K CA -1.033 55.327 56.287 0.120 0.000 0.808 221 K CB 1.355 33.911 32.500 0.093 0.000 1.189 221 K HN 0.490 nan 8.250 nan 0.000 0.428 222 L N 1.820 123.079 121.223 0.059 0.000 2.386 222 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 222 L C -0.433 176.469 176.870 0.055 0.000 0.993 222 L CA 0.185 55.029 54.840 0.007 0.000 0.819 222 L CB 2.400 44.420 42.059 -0.065 0.000 1.294 222 L HN 0.957 nan 8.230 nan 0.000 0.414 223 T N 3.034 117.612 114.554 0.041 0.000 2.893 223 T HA 0.820 5.170 4.350 -0.000 0.000 0.291 223 T C -1.321 173.398 174.700 0.032 0.000 1.028 223 T CA -0.519 61.642 62.100 0.100 0.000 0.995 223 T CB 1.593 70.575 68.868 0.190 0.000 1.051 223 T HN 0.506 nan 8.240 nan 0.000 0.470 224 V N 3.620 123.596 119.914 0.103 0.000 2.588 224 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 224 V C -0.526 175.619 176.094 0.085 0.000 1.042 224 V CA -0.789 61.537 62.300 0.043 0.000 0.877 224 V CB 1.915 33.842 31.823 0.173 0.000 0.996 224 V HN 0.888 nan 8.190 nan 0.000 0.425 225 V N 4.896 124.728 119.914 -0.137 0.000 2.384 225 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 225 V C -0.668 175.446 176.094 0.034 0.000 1.020 225 V CA -0.453 61.817 62.300 -0.051 0.000 0.850 225 V CB 1.456 32.995 31.823 -0.473 0.000 0.987 225 V HN 0.679 nan 8.190 nan 0.000 0.436 226 F N 3.483 123.416 119.950 -0.028 0.000 2.405 226 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 226 F C 1.330 177.144 175.800 0.023 0.000 1.151 226 F CA -0.189 57.778 58.000 -0.054 0.000 1.161 226 F CB 0.766 39.688 39.000 -0.130 0.000 1.245 226 F HN 0.541 nan 8.300 nan 0.000 0.545 227 E N 5.621 125.894 120.200 0.121 0.000 2.499 227 E HA 0.216 4.566 4.350 -0.000 0.000 0.207 227 E C -0.396 176.253 176.600 0.081 0.000 1.034 227 E CA 0.053 56.526 56.400 0.121 0.000 1.098 227 E CB 0.247 30.025 29.700 0.129 0.000 1.148 227 E HN 0.580 nan 8.360 nan 0.000 0.447 228 I N -2.892 117.736 120.570 0.097 0.000 2.827 228 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 228 I C -1.036 175.167 176.117 0.144 0.000 1.235 228 I CA -1.376 59.976 61.300 0.086 0.000 1.021 228 I CB 1.786 39.808 38.000 0.037 0.000 1.259 228 I HN -0.269 nan 8.210 nan 0.000 0.427 229 N N 3.092 121.864 118.700 0.120 0.000 2.529 229 N HA 0.602 5.342 4.740 -0.000 0.000 0.278 229 N C -0.815 174.793 175.510 0.163 0.000 1.146 229 N CA -0.496 52.633 53.050 0.132 0.000 0.980 229 N CB 1.848 40.394 38.487 0.098 0.000 1.124 229 N HN 0.626 nan 8.380 nan 0.000 0.458 230 V N -1.365 118.658 119.914 0.182 0.000 2.777 230 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 230 V C -0.388 175.853 176.094 0.245 0.000 1.112 230 V CA -1.188 61.239 62.300 0.211 0.000 0.917 230 V CB 1.812 33.800 31.823 0.276 0.000 1.018 230 V HN 0.583 nan 8.190 nan 0.000 0.426 231 D N 3.182 123.701 120.400 0.198 0.000 2.515 231 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 231 D C 1.499 177.955 176.300 0.260 0.000 1.181 231 D CA 1.193 55.292 54.000 0.166 0.000 0.875 231 D CB 1.702 42.575 40.800 0.123 0.000 1.213 231 D HN 1.041 nan 8.370 nan 0.000 0.478 232 K N 3.509 123.966 120.400 0.095 0.000 2.063 232 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 232 K C 1.711 178.453 176.600 0.236 0.000 1.048 232 K CA 1.622 57.961 56.287 0.086 0.000 0.928 232 K CB -0.676 31.721 32.500 -0.171 0.000 0.713 232 K HN 0.529 nan 8.250 nan 0.000 0.442 233 N N 0.126 118.923 118.700 0.162 0.000 2.223 233 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 233 N C 1.700 177.356 175.510 0.242 0.000 1.016 233 N CA 1.500 54.652 53.050 0.171 0.000 0.863 233 N CB -0.116 38.432 38.487 0.103 0.000 0.983 233 N HN 0.340 nan 8.380 nan 0.000 0.429 234 L N 0.053 121.432 121.223 0.261 0.000 2.209 234 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 234 L C 1.925 179.042 176.870 0.412 0.000 1.094 234 L CA 0.831 55.853 54.840 0.303 0.000 0.790 234 L CB -0.714 41.484 42.059 0.231 0.000 0.932 234 L HN -0.029 nan 8.230 nan 0.000 0.447 235 F N 0.567 120.648 119.950 0.219 0.000 2.051 235 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 235 F C 2.754 178.684 175.800 0.215 0.000 1.122 235 F CA 2.114 60.189 58.000 0.126 0.000 1.201 235 F CB -0.459 38.532 39.000 -0.015 0.000 0.978 235 F HN 0.036 nan 8.300 nan 0.000 0.472 236 R N -0.559 120.069 120.500 0.213 0.000 2.134 236 R HA -0.294 4.046 4.340 -0.000 0.000 0.248 236 R C 2.426 178.744 176.300 0.030 0.000 1.143 236 R CA 2.364 58.498 56.100 0.058 0.000 0.957 236 R CB -1.083 29.311 30.300 0.157 0.000 0.867 236 R HN 0.461 nan 8.270 nan 0.000 0.441 237 F N 0.634 120.609 119.950 0.041 0.000 2.095 237 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 237 F C 1.984 177.775 175.800 -0.014 0.000 1.104 237 F CA 1.801 59.824 58.000 0.039 0.000 1.232 237 F CB -0.797 38.250 39.000 0.079 0.000 0.987 237 F HN 0.100 nan 8.300 nan 0.000 0.475 238 F N 0.525 120.428 119.950 -0.078 0.000 2.063 238 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 238 F C 1.896 177.432 175.800 -0.440 0.000 1.109 238 F CA 1.878 59.749 58.000 -0.214 0.000 1.212 238 F CB -0.887 38.106 39.000 -0.012 0.000 0.973 238 F HN 0.021 nan 8.300 nan 0.000 0.480 239 L N 0.913 121.757 121.223 -0.631 0.000 1.989 239 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 239 L C 2.438 178.701 176.870 -1.013 0.000 1.071 239 L CA 2.014 56.262 54.840 -0.988 0.000 0.749 239 L CB -1.355 40.236 42.059 -0.781 0.000 0.890 239 L HN 0.263 nan 8.230 nan 0.000 0.431 240 E N -1.452 118.440 120.200 -0.513 0.000 2.070 240 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 240 E C 1.963 178.413 176.600 -0.249 0.000 1.004 240 E CA 1.974 58.249 56.400 -0.209 0.000 0.805 240 E CB -0.137 29.515 29.700 -0.080 0.000 0.744 240 E HN 0.491 nan 8.360 nan 0.000 0.451 241 T N 1.272 115.516 114.554 -0.517 0.000 2.821 241 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 241 T C 1.810 176.302 174.700 -0.347 0.000 1.046 241 T CA 0.747 62.572 62.100 -0.458 0.000 1.139 241 T CB -0.201 68.204 68.868 -0.772 0.000 0.871 241 T HN 0.046 nan 8.240 nan 0.000 0.454 242 L N 0.848 121.700 121.223 -0.619 0.000 1.970 242 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 242 L C 1.972 178.695 176.870 -0.244 0.000 1.071 242 L CA 1.893 56.379 54.840 -0.590 0.000 0.751 242 L CB -0.989 40.485 42.059 -0.975 0.000 0.889 242 L HN 0.096 nan 8.230 nan 0.000 0.432 243 F N -0.825 118.937 119.950 -0.313 0.000 2.065 243 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 243 F C 2.578 178.203 175.800 -0.293 0.000 1.112 243 F CA 1.685 59.419 58.000 -0.443 0.000 1.212 243 F CB -1.728 36.793 39.000 -0.798 0.000 0.975 243 F HN 0.224 nan 8.300 nan 0.000 0.476 244 Y N 1.151 121.531 120.300 0.133 0.000 2.145 244 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 244 Y C 2.320 178.284 175.900 0.106 0.000 1.145 244 Y CA 1.801 60.050 58.100 0.247 0.000 1.148 244 Y CB -0.298 38.276 38.460 0.191 0.000 0.981 244 Y HN -0.060 nan 8.280 nan 0.000 0.507 245 E N -1.029 119.225 120.200 0.091 0.000 2.274 245 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 245 E C 1.763 178.389 176.600 0.043 0.000 0.996 245 E CA 0.875 57.284 56.400 0.015 0.000 0.840 245 E CB -0.576 29.130 29.700 0.010 0.000 0.772 245 E HN 0.616 nan 8.360 nan 0.000 0.491 246 Y N 0.532 120.758 120.300 -0.123 0.000 2.347 246 Y HA 0.122 4.672 4.550 -0.000 0.000 0.294 246 Y C 0.850 176.821 175.900 0.118 0.000 1.117 246 Y CA -0.028 58.008 58.100 -0.106 0.000 1.184 246 Y CB -0.016 38.370 38.460 -0.123 0.000 1.047 246 Y HN -0.063 nan 8.280 nan 0.000 0.546 247 M N 2.128 121.678 119.600 -0.083 0.000 2.269 247 M HA 0.144 4.623 4.480 -0.000 0.000 0.350 247 M C -0.112 176.107 176.300 -0.135 0.000 1.429 247 M CA 0.207 55.361 55.300 -0.243 0.000 1.063 247 M CB -0.166 32.130 32.600 -0.506 0.000 1.841 247 M HN 0.329 nan 8.290 nan 0.000 0.455 248 T N 1.155 115.695 114.554 -0.024 0.000 2.856 248 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 248 T C -0.695 174.037 174.700 0.054 0.000 1.008 248 T CA -1.047 61.050 62.100 -0.005 0.000 0.997 248 T CB 1.197 70.031 68.868 -0.056 0.000 0.992 248 T HN 0.599 nan 8.240 nan 0.000 0.454 249 D N 1.653 122.103 120.400 0.084 0.000 2.359 249 D HA 0.225 4.865 4.640 -0.000 0.000 0.230 249 D C 0.421 176.734 176.300 0.022 0.000 1.118 249 D CA -0.433 53.629 54.000 0.104 0.000 0.844 249 D CB 0.963 41.812 40.800 0.082 0.000 1.059 249 D HN 0.617 nan 8.370 nan 0.000 0.493 250 E N 2.990 123.180 120.200 -0.018 0.000 2.583 250 E HA 0.093 4.443 4.350 -0.000 0.000 0.213 250 E C 1.277 177.798 176.600 -0.132 0.000 0.989 250 E CA -0.109 56.263 56.400 -0.046 0.000 0.991 250 E CB 0.582 30.263 29.700 -0.032 0.000 1.040 250 E HN 0.468 nan 8.360 nan 0.000 0.481 251 R N -0.275 120.057 120.500 -0.280 0.000 2.193 251 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 251 R C 0.959 176.786 176.300 -0.789 0.000 1.110 251 R CA 1.111 56.851 56.100 -0.600 0.000 0.988 251 R CB 0.008 29.744 30.300 -0.939 0.000 0.871 251 R HN 0.080 nan 8.270 nan 0.000 0.458 252 F N 0.055 119.931 119.950 -0.123 0.000 2.706 252 F HA 0.217 4.744 4.527 -0.000 0.000 0.313 252 F C 0.330 176.093 175.800 -0.062 0.000 1.096 252 F CA -0.501 57.422 58.000 -0.128 0.000 1.219 252 F CB 0.500 39.385 39.000 -0.192 0.000 1.051 252 F HN -0.382 nan 8.300 nan 0.000 0.568 253 K N 2.058 122.490 120.400 0.053 0.000 2.322 253 K HA 0.231 4.551 4.320 -0.000 0.000 0.283 253 K C 0.614 177.222 176.600 0.013 0.000 1.042 253 K CA 0.003 56.308 56.287 0.030 0.000 0.958 253 K CB 1.162 33.665 32.500 0.004 0.000 0.984 253 K HN 0.173 nan 8.250 nan 0.000 0.473 263 Y N 0.911 121.210 120.300 -0.003 0.000 2.316 263 Y HA 0.569 5.119 4.550 -0.000 0.000 0.324 263 Y C 1.342 177.301 175.900 0.099 0.000 1.267 263 Y CA -0.556 57.565 58.100 0.034 0.000 1.311 263 Y CB 1.147 39.533 38.460 -0.122 0.000 1.267 263 Y HN 0.489 nan 8.280 nan 0.000 0.516 264 I N -0.580 120.211 120.570 0.368 0.000 2.752 264 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 264 I C 0.661 176.882 176.117 0.173 0.000 1.188 264 I CA -0.066 61.374 61.300 0.233 0.000 1.427 264 I CB 0.763 38.877 38.000 0.188 0.000 1.365 264 I HN 0.769 nan 8.210 nan 0.000 0.585 265 K N 5.046 125.531 120.400 0.141 0.000 2.354 265 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 265 K C 0.502 176.999 176.600 -0.173 0.000 1.038 265 K CA 0.445 56.741 56.287 0.015 0.000 1.052 265 K CB -0.272 32.270 32.500 0.071 0.000 0.861 265 K HN 0.859 nan 8.250 nan 0.000 0.535 266 H N -0.974 118.135 119.070 0.066 0.000 2.667 266 H HA 0.473 5.029 4.556 -0.000 0.000 0.353 266 H C -1.782 173.590 175.328 0.075 0.000 1.072 266 H CA -1.130 54.958 56.048 0.067 0.000 1.214 266 H CB 1.899 31.705 29.762 0.072 0.000 1.600 266 H HN 0.135 nan 8.280 nan 0.000 0.527 267 L N 2.366 123.690 121.223 0.169 0.000 2.325 267 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 267 L C -0.103 176.864 176.870 0.161 0.000 1.004 267 L CA -0.205 54.725 54.840 0.151 0.000 0.823 267 L CB 1.562 43.710 42.059 0.148 0.000 1.236 267 L HN 0.773 nan 8.230 nan 0.000 0.415 268 G N 4.005 112.916 108.800 0.184 0.000 2.420 268 G HA2 0.651 4.611 3.960 -0.000 0.000 0.331 268 G HA3 0.651 4.611 3.960 -0.000 0.000 0.331 268 G C -1.733 173.279 174.900 0.186 0.000 1.168 268 G CA -0.508 44.722 45.100 0.216 0.000 0.936 268 G HN 0.483 nan 8.290 nan 0.000 0.479 269 V N 1.722 121.683 119.914 0.077 0.000 2.569 269 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 269 V C -1.432 174.643 176.094 -0.032 0.000 1.044 269 V CA -0.880 61.487 62.300 0.111 0.000 0.874 269 V CB 1.428 33.338 31.823 0.145 0.000 1.002 269 V HN 0.694 nan 8.190 nan 0.000 0.424 270 Y N 4.996 125.390 120.300 0.156 0.000 2.518 270 Y HA 0.506 5.056 4.550 -0.000 0.000 0.344 270 Y C 0.489 176.431 175.900 0.069 0.000 0.982 270 Y CA -0.019 58.157 58.100 0.125 0.000 1.234 270 Y CB 1.420 39.934 38.460 0.089 0.000 1.114 270 Y HN 0.705 nan 8.280 nan 0.000 0.515 271 I N 1.706 122.292 120.570 0.025 0.000 5.420 271 I HA 0.419 4.589 4.170 -0.000 0.000 0.236 271 I C -0.603 175.502 176.117 -0.020 0.000 0.905 271 I CA -0.011 61.214 61.300 -0.126 0.000 2.003 271 I CB 0.747 38.373 38.000 -0.625 0.000 1.473 271 I HN 0.568 nan 8.210 nan 0.000 0.475 272 N N 1.676 120.355 118.700 -0.034 0.000 7.938 272 N HA 0.012 4.752 4.740 -0.000 0.000 0.079 272 N C -1.602 173.959 175.510 0.085 0.000 0.848 272 N CA -0.064 53.012 53.050 0.043 0.000 1.299 272 N CB -0.479 38.042 38.487 0.057 0.000 1.187 272 N HN 0.476 nan 8.380 nan 0.000 1.404 273 N N 0.567 119.305 118.700 0.064 0.000 2.780 273 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 273 N C 0.558 176.120 175.510 0.088 0.000 1.076 273 N CA 1.022 54.102 53.050 0.049 0.000 0.688 273 N CB -1.218 37.287 38.487 0.030 0.000 0.957 273 N HN 0.693 nan 8.380 nan 0.000 0.551 274 A N -0.917 121.925 122.820 0.037 0.000 2.239 274 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 274 A C 1.890 179.452 177.584 -0.037 0.000 1.171 274 A CA 1.821 53.849 52.037 -0.013 0.000 0.768 274 A CB -0.463 18.483 19.000 -0.089 0.000 0.790 274 A HN 0.640 nan 8.150 nan 0.000 0.478 275 D N -1.194 119.184 120.400 -0.038 0.000 2.162 275 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 275 D C 1.902 178.134 176.300 -0.114 0.000 0.964 275 D CA 1.461 55.421 54.000 -0.066 0.000 0.847 275 D CB -1.034 39.734 40.800 -0.053 0.000 0.988 275 D HN 0.392 nan 8.370 nan 0.000 0.480 276 T N -0.598 113.849 114.554 -0.179 0.000 2.822 276 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 276 T C 1.419 175.849 174.700 -0.451 0.000 1.064 276 T CA 1.393 63.278 62.100 -0.360 0.000 1.131 276 T CB -0.338 68.171 68.868 -0.599 0.000 0.858 276 T HN 0.667 nan 8.240 nan 0.000 0.483 277 Y N 0.679 120.804 120.300 -0.291 0.000 2.464 277 Y HA 0.215 4.765 4.550 -0.000 0.000 0.288 277 Y C 2.725 178.463 175.900 -0.269 0.000 1.133 277 Y CA 0.447 58.285 58.100 -0.436 0.000 1.223 277 Y CB -0.755 37.154 38.460 -0.919 0.000 1.187 277 Y HN 0.064 nan 8.280 nan 0.000 0.539 278 K N 1.179 121.549 120.400 -0.050 0.000 2.169 278 K HA -0.354 3.966 4.320 -0.000 0.000 0.213 278 K C 1.760 178.379 176.600 0.031 0.000 1.050 278 K CA 2.540 58.817 56.287 -0.018 0.000 0.935 278 K CB -1.912 30.557 32.500 -0.051 0.000 0.722 278 K HN 0.584 nan 8.250 nan 0.000 0.468 279 E N 1.036 121.239 120.200 0.004 0.000 2.268 279 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 279 E C 1.939 178.565 176.600 0.044 0.000 0.995 279 E CA 1.092 57.497 56.400 0.009 0.000 0.836 279 E CB -0.325 29.359 29.700 -0.026 0.000 0.763 279 E HN 0.749 nan 8.360 nan 0.000 0.491 280 E N 0.165 120.432 120.200 0.112 0.000 2.347 280 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 280 E C 2.203 178.906 176.600 0.172 0.000 1.008 280 E CA 0.795 57.299 56.400 0.174 0.000 0.852 280 E CB -0.184 29.754 29.700 0.396 0.000 0.783 280 E HN 0.475 nan 8.360 nan 0.000 0.505 281 V N 1.691 121.722 119.914 0.195 0.000 2.237 281 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 281 V C 2.164 178.342 176.094 0.141 0.000 1.046 281 V CA 1.754 64.160 62.300 0.176 0.000 1.007 281 V CB -0.328 31.590 31.823 0.158 0.000 0.638 281 V HN 0.163 nan 8.190 nan 0.000 0.445 282 E N -0.133 120.123 120.200 0.093 0.000 2.204 282 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 282 E C 2.119 178.761 176.600 0.070 0.000 0.989 282 E CA 0.826 57.278 56.400 0.087 0.000 0.824 282 E CB -0.238 29.496 29.700 0.057 0.000 0.756 282 E HN 0.546 nan 8.360 nan 0.000 0.477 283 K N 0.557 120.953 120.400 -0.006 0.000 2.057 283 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 283 K C 2.040 178.554 176.600 -0.143 0.000 1.050 283 K CA 1.014 57.203 56.287 -0.162 0.000 0.935 283 K CB 0.011 32.349 32.500 -0.270 0.000 0.715 283 K HN 0.052 nan 8.250 nan 0.000 0.439 284 A N 1.469 124.291 122.820 0.005 0.000 1.902 284 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 284 A C 2.085 179.880 177.584 0.351 0.000 1.181 284 A CA 1.789 53.892 52.037 0.111 0.000 0.623 284 A CB -0.528 18.496 19.000 0.040 0.000 0.818 284 A HN 0.387 nan 8.150 nan 0.000 0.443 285 R N -0.556 120.171 120.500 0.378 0.000 2.075 285 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 285 R C 1.828 178.429 176.300 0.502 0.000 1.126 285 R CA 1.698 58.057 56.100 0.431 0.000 0.963 285 R CB -0.551 29.875 30.300 0.209 0.000 0.858 285 R HN 0.220 nan 8.270 nan 0.000 0.435 286 V N 0.322 120.486 119.914 0.417 0.000 2.295 286 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 286 V C 2.022 178.520 176.094 0.674 0.000 1.049 286 V CA 1.678 64.307 62.300 0.547 0.000 1.024 286 V CB -0.697 31.324 31.823 0.329 0.000 0.648 286 V HN 0.343 nan 8.190 nan 0.000 0.447 287 Y N -0.292 120.193 120.300 0.309 0.000 2.274 287 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 287 Y C 2.456 178.493 175.900 0.228 0.000 1.145 287 Y CA 1.225 59.462 58.100 0.229 0.000 1.203 287 Y CB -1.215 37.340 38.460 0.157 0.000 0.984 287 Y HN 0.535 nan 8.280 nan 0.000 0.533 288 Y N -0.685 119.849 120.300 0.390 0.000 2.114 288 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 288 Y C 2.323 178.412 175.900 0.314 0.000 1.143 288 Y CA 1.474 59.764 58.100 0.317 0.000 1.135 288 Y CB -1.294 37.382 38.460 0.359 0.000 0.980 288 Y HN 0.001 nan 8.280 nan 0.000 0.499 289 F N 1.323 121.040 119.950 -0.388 0.000 2.102 289 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 289 F C 2.515 178.143 175.800 -0.286 0.000 1.105 289 F CA 1.915 59.579 58.000 -0.561 0.000 1.239 289 F CB -0.976 37.788 39.000 -0.394 0.000 0.991 289 F HN 0.158 nan 8.300 nan 0.000 0.474 290 G N -0.855 107.902 108.800 -0.071 0.000 2.505 290 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 290 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 290 G C 1.638 176.473 174.900 -0.109 0.000 1.145 290 G CA 1.646 46.754 45.100 0.013 0.000 0.761 290 G HN 0.412 nan 8.290 nan 0.000 0.571 291 T N -0.643 113.847 114.554 -0.105 0.000 2.812 291 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 291 T C 2.002 176.659 174.700 -0.072 0.000 1.042 291 T CA 1.220 63.237 62.100 -0.137 0.000 1.140 291 T CB -0.265 68.476 68.868 -0.212 0.000 0.870 291 T HN 0.345 nan 8.240 nan 0.000 0.445 292 Y N 0.659 120.826 120.300 -0.222 0.000 2.220 292 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 292 Y C 2.204 177.888 175.900 -0.360 0.000 1.129 292 Y CA 0.392 58.398 58.100 -0.156 0.000 1.161 292 Y CB -0.620 37.583 38.460 -0.429 0.000 0.997 292 Y HN 0.272 nan 8.280 nan 0.000 0.522 293 Y N 0.442 120.213 120.300 -0.882 0.000 2.165 293 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 293 Y C 2.460 178.060 175.900 -0.501 0.000 1.155 293 Y CA 1.926 59.487 58.100 -0.897 0.000 1.164 293 Y CB -0.828 36.990 38.460 -1.070 0.000 0.978 293 Y HN 0.132 nan 8.280 nan 0.000 0.513 294 A N -1.177 121.472 122.820 -0.285 0.000 1.933 294 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 294 A C 2.485 179.913 177.584 -0.260 0.000 1.175 294 A CA 1.960 53.867 52.037 -0.218 0.000 0.628 294 A CB -1.278 17.671 19.000 -0.085 0.000 0.814 294 A HN 0.499 nan 8.150 nan 0.000 0.444 295 S N -0.941 114.608 115.700 -0.251 0.000 2.414 295 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 295 S C 2.070 176.480 174.600 -0.316 0.000 1.022 295 S CA 1.236 59.330 58.200 -0.176 0.000 0.958 295 S CB -0.350 62.856 63.200 0.011 0.000 0.797 295 S HN 0.680 nan 8.310 nan 0.000 0.493 296 Q N 0.323 119.782 119.800 -0.569 0.000 2.170 296 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 296 Q C 2.109 177.889 176.000 -0.367 0.000 0.976 296 Q CA 1.283 56.766 55.803 -0.534 0.000 0.858 296 Q CB -0.232 28.078 28.738 -0.715 0.000 0.907 296 Q HN 0.529 nan 8.270 nan 0.000 0.433 297 L N -0.009 120.954 121.223 -0.433 0.000 2.095 297 L HA -0.125 4.215 4.340 -0.000 0.000 0.204 297 L C 2.286 179.080 176.870 -0.126 0.000 1.080 297 L CA 0.758 55.422 54.840 -0.294 0.000 0.759 297 L CB -0.368 41.484 42.059 -0.345 0.000 0.914 297 L HN 0.210 nan 8.230 nan 0.000 0.439 298 I N 0.352 120.870 120.570 -0.085 0.000 2.179 298 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 298 I C 2.812 179.001 176.117 0.120 0.000 1.088 298 I CA 1.357 62.690 61.300 0.055 0.000 1.357 298 I CB -0.541 37.534 38.000 0.124 0.000 1.051 298 I HN 0.177 nan 8.210 nan 0.000 0.409 299 A N 0.990 123.862 122.820 0.086 0.000 1.969 299 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 299 A C 1.685 179.271 177.584 0.004 0.000 1.169 299 A CA 0.743 52.855 52.037 0.125 0.000 0.635 299 A CB -0.781 18.265 19.000 0.077 0.000 0.810 299 A HN 0.371 nan 8.150 nan 0.000 0.445 300 A N 1.856 124.670 122.820 -0.010 0.000 2.558 300 A HA 0.365 4.685 4.320 -0.000 0.000 0.262 300 A C -1.856 175.653 177.584 -0.125 0.000 1.049 300 A CA -0.574 51.427 52.037 -0.058 0.000 0.804 300 A CB -0.602 18.413 19.000 0.024 0.000 0.957 300 A HN 0.410 nan 8.150 nan 0.000 0.520 301 P HA 0.061 nan 4.420 nan 0.000 0.271 301 P C 0.772 178.047 177.300 -0.042 0.000 1.244 301 P CA -0.110 62.893 63.100 -0.161 0.000 0.793 301 P CB 0.512 32.076 31.700 -0.227 0.000 0.984 302 S N 0.317 115.977 115.700 -0.067 0.000 2.447 302 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 302 S C 1.561 176.103 174.600 -0.096 0.000 1.006 302 S CA 1.115 59.274 58.200 -0.068 0.000 0.957 302 S CB -0.840 62.287 63.200 -0.123 0.000 0.773 302 S HN 0.666 nan 8.310 nan 0.000 0.507 303 N N 0.588 119.244 118.700 -0.074 0.000 2.409 303 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 303 N C 1.183 176.638 175.510 -0.091 0.000 1.032 303 N CA 0.918 53.926 53.050 -0.069 0.000 0.898 303 N CB -0.532 37.904 38.487 -0.085 0.000 0.971 303 N HN 0.473 nan 8.380 nan 0.000 0.441 304 Y N 0.442 120.692 120.300 -0.083 0.000 2.347 304 Y HA 0.178 4.728 4.550 -0.000 0.000 0.294 304 Y C 1.098 176.966 175.900 -0.054 0.000 1.117 304 Y CA 0.297 58.383 58.100 -0.023 0.000 1.184 304 Y CB 0.180 38.675 38.460 0.059 0.000 1.047 304 Y HN 0.146 nan 8.280 nan 0.000 0.546 305 C N 2.870 122.218 119.300 0.079 0.000 2.258 305 C HA 0.565 5.025 4.460 -0.000 0.000 0.321 305 C C -0.601 174.323 174.990 -0.110 0.000 1.168 305 C CA -0.785 58.229 59.018 -0.008 0.000 1.531 305 C CB -2.107 25.636 27.740 0.005 0.000 2.095 305 C HN 0.567 nan 8.230 nan 0.000 0.449 306 N N 4.206 122.775 118.700 -0.218 0.000 2.571 306 N HA 0.656 5.396 4.740 -0.000 0.000 0.273 306 N C -2.576 172.778 175.510 -0.259 0.000 1.340 306 N CA -1.662 51.135 53.050 -0.421 0.000 0.789 306 N CB 0.932 38.759 38.487 -1.099 0.000 1.514 306 N HN 0.090 nan 8.380 nan 0.000 0.499 307 P HA -0.201 nan 4.420 nan 0.000 0.217 307 P C 1.044 178.345 177.300 0.002 0.000 1.151 307 P CA 1.118 64.200 63.100 -0.029 0.000 0.849 307 P CB 0.196 31.933 31.700 0.062 0.000 0.787 308 V N 0.113 120.025 119.914 -0.003 0.000 2.255 308 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 308 V C 2.590 178.696 176.094 0.020 0.000 1.038 308 V CA 2.416 64.745 62.300 0.048 0.000 1.008 308 V CB -1.823 30.064 31.823 0.106 0.000 0.645 308 V HN 0.238 nan 8.190 nan 0.000 0.449 309 S N 0.479 116.167 115.700 -0.020 0.000 2.359 309 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 309 S C 2.092 176.697 174.600 0.008 0.000 1.035 309 S CA 1.790 59.990 58.200 0.000 0.000 1.018 309 S CB -0.879 62.319 63.200 -0.004 0.000 0.876 309 S HN 0.449 nan 8.310 nan 0.000 0.448 310 L N 1.826 123.041 121.223 -0.012 0.000 2.079 310 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 310 L C 2.812 179.699 176.870 0.027 0.000 1.081 310 L CA 1.874 56.714 54.840 -0.001 0.000 0.752 310 L CB -0.670 41.379 42.059 -0.016 0.000 0.896 310 L HN 0.597 nan 8.230 nan 0.000 0.433 311 S N -0.772 114.950 115.700 0.036 0.000 2.387 311 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 311 S C 1.623 176.251 174.600 0.048 0.000 1.026 311 S CA 0.928 59.162 58.200 0.057 0.000 0.972 311 S CB -0.523 62.725 63.200 0.080 0.000 0.814 311 S HN 0.447 nan 8.310 nan 0.000 0.477 312 N N 2.859 121.584 118.700 0.042 0.000 2.120 312 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 312 N C 1.953 177.482 175.510 0.032 0.000 1.024 312 N CA 1.531 54.599 53.050 0.030 0.000 0.852 312 N CB -0.962 37.548 38.487 0.039 0.000 1.003 312 N HN 0.557 nan 8.380 nan 0.000 0.424 313 A N 1.082 123.938 122.820 0.060 0.000 1.858 313 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 313 A C 2.381 180.041 177.584 0.126 0.000 1.190 313 A CA 2.143 54.247 52.037 0.111 0.000 0.617 313 A CB -1.042 18.020 19.000 0.102 0.000 0.827 313 A HN 0.318 nan 8.150 nan 0.000 0.443 314 A N -0.766 122.112 122.820 0.097 0.000 1.940 314 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 314 A C 2.240 179.824 177.584 -0.001 0.000 1.176 314 A CA 1.804 53.893 52.037 0.087 0.000 0.631 314 A CB -0.966 18.085 19.000 0.085 0.000 0.814 314 A HN 0.407 nan 8.150 nan 0.000 0.446 315 V N 0.072 119.939 119.914 -0.078 0.000 2.407 315 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 315 V C 2.559 178.450 176.094 -0.337 0.000 1.055 315 V CA 2.404 64.504 62.300 -0.334 0.000 1.049 315 V CB -0.538 31.084 31.823 -0.335 0.000 0.662 315 V HN 0.823 nan 8.190 nan 0.000 0.455 316 E N -0.168 119.953 120.200 -0.132 0.000 2.072 316 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 316 E C 2.236 178.809 176.600 -0.044 0.000 0.985 316 E CA 1.533 57.890 56.400 -0.071 0.000 0.801 316 E CB -0.143 29.578 29.700 0.036 0.000 0.750 316 E HN 0.486 nan 8.360 nan 0.000 0.452 317 L N 1.184 122.426 121.223 0.032 0.000 1.989 317 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 317 L C 2.426 179.275 176.870 -0.036 0.000 1.071 317 L CA 2.418 57.270 54.840 0.020 0.000 0.749 317 L CB -0.777 41.291 42.059 0.016 0.000 0.890 317 L HN 0.196 nan 8.230 nan 0.000 0.431 318 A N -0.923 121.870 122.820 -0.045 0.000 1.903 318 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 318 A C 2.237 179.833 177.584 0.020 0.000 1.191 318 A CA 2.388 54.425 52.037 -0.001 0.000 0.638 318 A CB -0.892 18.120 19.000 0.021 0.000 0.823 318 A HN 0.708 nan 8.150 nan 0.000 0.451 319 Q N -0.843 118.917 119.800 -0.068 0.000 2.061 319 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 319 Q C 2.193 178.183 176.000 -0.015 0.000 0.984 319 Q CA 2.034 57.829 55.803 -0.014 0.000 0.846 319 Q CB -0.178 28.512 28.738 -0.079 0.000 0.902 319 Q HN 0.684 nan 8.270 nan 0.000 0.421 320 K N 0.128 120.489 120.400 -0.065 0.000 2.147 320 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 320 K C 1.680 178.252 176.600 -0.047 0.000 1.049 320 K CA 0.963 57.196 56.287 -0.089 0.000 0.936 320 K CB 0.068 32.463 32.500 -0.174 0.000 0.722 320 K HN 0.151 nan 8.250 nan 0.000 0.446 321 L N 0.012 121.223 121.223 -0.020 0.000 2.567 321 L HA 0.102 4.441 4.340 -0.000 0.000 0.225 321 L C -0.281 176.609 176.870 0.034 0.000 1.119 321 L CA 0.061 54.898 54.840 -0.004 0.000 0.871 321 L CB -0.410 41.638 42.059 -0.018 0.000 1.036 321 L HN 0.267 nan 8.230 nan 0.000 0.459 322 N N -0.174 118.556 118.700 0.050 0.000 2.747 322 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 322 N C -0.367 175.203 175.510 0.100 0.000 1.107 322 N CA -0.023 53.072 53.050 0.076 0.000 0.707 322 N CB -1.363 37.151 38.487 0.044 0.000 1.054 322 N HN 0.235 nan 8.380 nan 0.000 0.555 323 L N 0.537 121.840 121.223 0.134 0.000 2.439 323 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 323 L C 1.394 178.378 176.870 0.190 0.000 1.179 323 L CA 0.024 54.965 54.840 0.168 0.000 0.828 323 L CB 0.146 42.307 42.059 0.170 0.000 1.106 323 L HN 0.296 nan 8.230 nan 0.000 0.467 324 E N 2.378 122.656 120.200 0.131 0.000 2.373 324 E HA 0.296 4.646 4.350 -0.000 0.000 0.267 324 E C -0.960 175.738 176.600 0.163 0.000 1.032 324 E CA -0.207 56.226 56.400 0.055 0.000 0.889 324 E CB 0.696 30.385 29.700 -0.018 0.000 0.984 324 E HN 0.494 nan 8.360 nan 0.000 0.425 325 Y N -1.298 119.037 120.300 0.058 0.000 2.545 325 Y HA 0.779 5.329 4.550 -0.000 0.000 0.348 325 Y C -0.398 175.551 175.900 0.082 0.000 1.002 325 Y CA -1.571 56.583 58.100 0.089 0.000 1.039 325 Y CB 1.977 40.493 38.460 0.094 0.000 1.271 325 Y HN 0.579 nan 8.280 nan 0.000 0.467 326 K N 3.600 124.186 120.400 0.309 0.000 2.550 326 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 326 K C -2.203 174.594 176.600 0.328 0.000 0.943 326 K CA -0.666 55.770 56.287 0.250 0.000 0.806 326 K CB 1.546 34.140 32.500 0.157 0.000 1.289 326 K HN 0.803 nan 8.250 nan 0.000 0.435 327 I N 5.770 126.510 120.570 0.284 0.000 2.405 327 I HA 0.234 4.404 4.170 -0.000 0.000 0.280 327 I C -0.472 175.777 176.117 0.221 0.000 1.027 327 I CA -0.810 60.646 61.300 0.261 0.000 1.161 327 I CB 0.811 38.941 38.000 0.217 0.000 1.300 327 I HN 0.563 nan 8.210 nan 0.000 0.463 328 L N 5.779 127.150 121.223 0.247 0.000 2.418 328 L HA 0.395 4.735 4.340 -0.000 0.000 0.274 328 L C 1.188 178.159 176.870 0.169 0.000 1.135 328 L CA 0.449 55.393 54.840 0.174 0.000 0.870 328 L CB 0.564 42.688 42.059 0.110 0.000 1.154 328 L HN 0.689 nan 8.230 nan 0.000 0.462 329 G N 2.210 111.079 108.800 0.114 0.000 2.532 329 G HA2 0.408 4.368 3.960 -0.000 0.000 0.291 329 G HA3 0.408 4.368 3.960 -0.000 0.000 0.291 329 G C 0.992 175.917 174.900 0.042 0.000 1.349 329 G CA -0.610 44.540 45.100 0.084 0.000 1.038 329 G HN 0.353 nan 8.290 nan 0.000 0.518 330 V N 0.955 120.879 119.914 0.016 0.000 2.282 330 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 330 V C 3.489 179.575 176.094 -0.013 0.000 1.057 330 V CA 3.285 65.572 62.300 -0.021 0.000 1.032 330 V CB -1.201 30.607 31.823 -0.025 0.000 0.645 330 V HN 0.907 nan 8.190 nan 0.000 0.447 331 K N -0.124 120.279 120.400 0.005 0.000 2.103 331 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 331 K C 1.888 178.494 176.600 0.009 0.000 1.048 331 K CA 2.048 58.339 56.287 0.007 0.000 0.930 331 K CB -0.702 31.806 32.500 0.014 0.000 0.716 331 K HN 0.707 nan 8.250 nan 0.000 0.444 332 E N 0.107 120.318 120.200 0.018 0.000 2.170 332 E HA 0.141 4.490 4.350 -0.000 0.000 0.191 332 E C 2.036 178.641 176.600 0.008 0.000 0.981 332 E CA 0.646 57.058 56.400 0.021 0.000 0.830 332 E CB -0.043 29.680 29.700 0.038 0.000 0.775 332 E HN 0.454 nan 8.360 nan 0.000 0.470 333 L N 0.839 122.061 121.223 -0.002 0.000 2.131 333 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 333 L C 2.196 179.054 176.870 -0.019 0.000 1.092 333 L CA 1.199 56.027 54.840 -0.019 0.000 0.759 333 L CB -0.237 41.790 42.059 -0.054 0.000 0.903 333 L HN 0.157 nan 8.230 nan 0.000 0.435 334 E N 0.113 120.301 120.200 -0.020 0.000 2.015 334 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 334 E C 2.086 178.686 176.600 0.000 0.000 0.991 334 E CA 1.099 57.490 56.400 -0.014 0.000 0.802 334 E CB 0.007 29.698 29.700 -0.014 0.000 0.759 334 E HN 0.399 nan 8.360 nan 0.000 0.447 335 E N 0.539 120.741 120.200 0.004 0.000 2.114 335 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 335 E C 1.900 178.507 176.600 0.012 0.000 1.008 335 E CA 1.037 57.443 56.400 0.009 0.000 0.810 335 E CB -0.074 29.634 29.700 0.012 0.000 0.739 335 E HN 0.213 nan 8.360 nan 0.000 0.456 336 L N 0.157 121.388 121.223 0.015 0.000 2.552 336 L HA -0.014 4.326 4.340 -0.000 0.000 0.227 336 L C 0.308 177.195 176.870 0.028 0.000 1.146 336 L CA 0.379 55.233 54.840 0.023 0.000 0.858 336 L CB -0.114 41.961 42.059 0.028 0.000 0.969 336 L HN 0.116 nan 8.230 nan 0.000 0.451 337 K N -0.145 120.268 120.400 0.022 0.000 3.117 337 K HA -0.194 4.126 4.320 -0.000 0.000 0.269 337 K C 0.033 176.659 176.600 0.042 0.000 1.098 337 K CA 0.522 56.825 56.287 0.027 0.000 0.785 337 K CB -1.515 31.003 32.500 0.029 0.000 1.242 337 K HN 0.351 nan 8.250 nan 0.000 0.491 338 M N 0.595 120.222 119.600 0.046 0.000 3.596 338 M HA 0.012 4.492 4.480 -0.000 0.000 0.212 338 M C 1.676 178.014 176.300 0.064 0.000 1.519 338 M CA 0.604 55.956 55.300 0.087 0.000 1.670 338 M CB -0.017 32.674 32.600 0.151 0.000 1.113 338 M HN 0.381 nan 8.290 nan 0.000 0.565 339 G N 0.587 109.418 108.800 0.053 0.000 2.421 339 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 339 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 339 G C 1.506 176.427 174.900 0.034 0.000 1.143 339 G CA 0.913 46.032 45.100 0.032 0.000 0.784 339 G HN 0.656 nan 8.290 nan 0.000 0.541 340 A N 0.175 123.034 122.820 0.065 0.000 1.873 340 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 340 A C 2.212 179.825 177.584 0.048 0.000 1.186 340 A CA 1.669 53.738 52.037 0.053 0.000 0.616 340 A CB -0.685 18.345 19.000 0.049 0.000 0.823 340 A HN 0.409 nan 8.150 nan 0.000 0.442 341 Y N 0.593 120.860 120.300 -0.054 0.000 2.114 341 Y HA -0.116 4.434 4.550 -0.000 0.000 0.284 341 Y C 1.910 177.770 175.900 -0.066 0.000 1.143 341 Y CA 1.577 59.648 58.100 -0.048 0.000 1.135 341 Y CB -0.824 37.645 38.460 0.015 0.000 0.980 341 Y HN 0.192 nan 8.280 nan 0.000 0.499 342 L N -0.754 120.339 121.223 -0.216 0.000 2.127 342 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 342 L C 2.681 179.428 176.870 -0.204 0.000 1.089 342 L CA 1.546 56.205 54.840 -0.302 0.000 0.757 342 L CB -0.715 41.228 42.059 -0.194 0.000 0.899 342 L HN 0.141 nan 8.230 nan 0.000 0.434 343 S N -0.748 114.849 115.700 -0.171 0.000 2.368 343 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 343 S C 1.998 176.297 174.600 -0.503 0.000 1.030 343 S CA 1.275 59.335 58.200 -0.233 0.000 0.999 343 S CB -0.116 62.978 63.200 -0.176 0.000 0.844 343 S HN 0.180 nan 8.310 nan 0.000 0.459 344 V N 1.052 120.630 119.914 -0.560 0.000 2.343 344 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 344 V C 2.393 178.359 176.094 -0.213 0.000 1.051 344 V CA 1.927 63.885 62.300 -0.570 0.000 1.036 344 V CB -1.181 30.485 31.823 -0.262 0.000 0.654 344 V HN 0.588 nan 8.190 nan 0.000 0.451 345 G N -1.225 107.497 108.800 -0.129 0.000 2.920 345 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.208 345 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.208 345 G C 1.470 176.353 174.900 -0.028 0.000 1.159 345 G CA -0.018 45.056 45.100 -0.043 0.000 0.784 345 G HN 0.437 nan 8.290 nan 0.000 0.535 346 K N 0.172 120.544 120.400 -0.048 0.000 2.103 346 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 346 K C 2.539 179.165 176.600 0.043 0.000 1.048 346 K CA 1.101 57.386 56.287 -0.004 0.000 0.930 346 K CB -0.131 32.380 32.500 0.018 0.000 0.716 346 K HN 0.272 nan 8.250 nan 0.000 0.444 347 G N 0.235 109.086 108.800 0.084 0.000 2.744 347 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.211 347 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.211 347 G C 0.419 175.368 174.900 0.081 0.000 1.143 347 G CA -0.072 45.094 45.100 0.110 0.000 0.788 347 G HN 0.180 nan 8.290 nan 0.000 0.534 348 S N 0.015 115.760 115.700 0.075 0.000 2.610 348 S HA 0.325 4.795 4.470 -0.000 0.000 0.273 348 S C 1.754 176.350 174.600 -0.006 0.000 1.274 348 S CA -0.497 57.754 58.200 0.086 0.000 1.023 348 S CB 0.768 64.071 63.200 0.170 0.000 0.962 348 S HN 0.305 nan 8.310 nan 0.000 0.523 349 M N 2.549 122.071 119.600 -0.130 0.000 2.630 349 M HA 0.147 4.627 4.480 -0.000 0.000 0.254 349 M C -1.010 175.068 176.300 -0.369 0.000 1.092 349 M CA 0.801 55.920 55.300 -0.303 0.000 1.087 349 M CB -0.502 31.817 32.600 -0.469 0.000 1.453 349 M HN 0.513 nan 8.290 nan 0.000 0.509 350 Y N 1.524 121.837 120.300 0.021 0.000 2.331 350 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 350 Y C -2.279 173.632 175.900 0.018 0.000 0.992 350 Y CA -2.952 55.161 58.100 0.022 0.000 1.121 350 Y CB 0.429 38.909 38.460 0.033 0.000 1.184 350 Y HN -0.021 nan 8.280 nan 0.000 0.469 351 P HA -0.085 nan 4.420 nan 0.000 0.261 351 P C -0.622 176.731 177.300 0.087 0.000 1.173 351 P CA 0.206 63.354 63.100 0.079 0.000 0.760 351 P CB 0.459 32.204 31.700 0.074 0.000 0.783 352 N N 3.149 121.858 118.700 0.015 0.000 2.356 352 N HA 0.006 4.746 4.740 -0.000 0.000 0.252 352 N C 0.057 175.640 175.510 0.122 0.000 1.241 352 N CA 0.775 53.832 53.050 0.012 0.000 0.861 352 N CB 0.045 38.343 38.487 -0.315 0.000 1.075 352 N HN 0.184 nan 8.380 nan 0.000 0.461 353 K N 2.190 122.726 120.400 0.227 0.000 2.463 353 K HA 0.282 4.602 4.320 -0.000 0.000 0.255 353 K C -1.151 175.638 176.600 0.314 0.000 0.942 353 K CA -0.553 55.876 56.287 0.236 0.000 0.814 353 K CB 1.476 34.070 32.500 0.156 0.000 1.122 353 K HN 0.407 nan 8.250 nan 0.000 0.425 354 F N 4.450 124.510 119.950 0.182 0.000 2.385 354 F HA 0.434 4.961 4.527 -0.000 0.000 0.360 354 F C -0.108 175.733 175.800 0.069 0.000 1.122 354 F CA -1.035 57.025 58.000 0.100 0.000 1.090 354 F CB 0.498 39.546 39.000 0.080 0.000 1.150 354 F HN 0.391 nan 8.300 nan 0.000 0.472 355 I N 6.379 126.889 120.570 -0.100 0.000 2.371 355 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 355 I C -0.531 175.664 176.117 0.130 0.000 1.028 355 I CA -0.241 61.099 61.300 0.066 0.000 1.345 355 I CB 0.783 38.789 38.000 0.009 0.000 1.407 355 I HN 0.618 nan 8.210 nan 0.000 0.501 356 H N 6.773 126.002 119.070 0.265 0.000 2.970 356 H HA 0.461 5.017 4.556 -0.000 0.000 0.315 356 H C -1.548 173.999 175.328 0.364 0.000 0.992 356 H CA -0.939 55.327 56.048 0.364 0.000 1.363 356 H CB 1.011 31.068 29.762 0.492 0.000 1.532 356 H HN 0.355 nan 8.280 nan 0.000 0.514 357 L N 3.852 125.479 121.223 0.675 0.000 2.329 357 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 357 L C 0.083 177.355 176.870 0.670 0.000 1.014 357 L CA -0.358 54.810 54.840 0.548 0.000 0.814 357 L CB 1.857 44.166 42.059 0.417 0.000 1.257 357 L HN 0.683 nan 8.230 nan 0.000 0.424 358 T N 2.226 117.035 114.554 0.426 0.000 2.879 358 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 358 T C -1.354 173.507 174.700 0.267 0.000 0.993 358 T CA -0.418 61.849 62.100 0.279 0.000 0.975 358 T CB 0.446 69.334 68.868 0.033 0.000 0.981 358 T HN 0.357 nan 8.240 nan 0.000 0.439 359 Y N 4.711 125.138 120.300 0.210 0.000 2.504 359 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 359 Y C 0.203 176.121 175.900 0.031 0.000 0.974 359 Y CA -0.787 57.416 58.100 0.171 0.000 1.232 359 Y CB 0.428 39.084 38.460 0.326 0.000 1.108 359 Y HN 0.627 nan 8.280 nan 0.000 0.509 360 K N 3.138 123.293 120.400 -0.407 0.000 2.237 360 K HA 0.261 4.581 4.320 -0.000 0.000 0.270 360 K C -0.115 176.046 176.600 -0.732 0.000 1.015 360 K CA -0.159 55.896 56.287 -0.387 0.000 0.949 360 K CB 0.911 33.277 32.500 -0.223 0.000 0.976 360 K HN 0.560 nan 8.250 nan 0.000 0.472 361 S N 1.230 116.687 115.700 -0.405 0.000 2.578 361 S HA 0.296 4.766 4.470 -0.000 0.000 0.283 361 S C 1.167 175.671 174.600 -0.160 0.000 1.195 361 S CA -0.362 57.662 58.200 -0.294 0.000 1.050 361 S CB 1.323 64.512 63.200 -0.017 0.000 1.012 361 S HN 0.660 nan 8.310 nan 0.000 0.511 362 K N 2.639 122.989 120.400 -0.084 0.000 2.147 362 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 362 K C 1.265 177.853 176.600 -0.020 0.000 1.049 362 K CA 1.549 57.812 56.287 -0.039 0.000 0.936 362 K CB -1.332 31.169 32.500 0.002 0.000 0.722 362 K HN 0.798 nan 8.250 nan 0.000 0.446 363 G N 0.488 109.286 108.800 -0.002 0.000 2.580 363 G HA2 0.300 4.260 3.960 -0.000 0.000 0.225 363 G HA3 0.300 4.260 3.960 -0.000 0.000 0.225 363 G C -0.390 174.508 174.900 -0.004 0.000 1.521 363 G CA 0.370 45.472 45.100 0.003 0.000 1.068 363 G HN 0.534 nan 8.290 nan 0.000 0.564 364 D N -1.452 118.949 120.400 0.001 0.000 2.210 364 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 364 D C 0.456 176.758 176.300 0.003 0.000 1.078 364 D CA -0.327 53.673 54.000 -0.001 0.000 0.875 364 D CB 1.150 41.949 40.800 -0.000 0.000 1.175 364 D HN 0.447 nan 8.370 nan 0.000 0.440 365 V N 2.955 122.870 119.914 0.001 0.000 2.242 365 V HA 0.406 4.526 4.120 -0.000 0.000 0.242 365 V C 1.420 177.520 176.094 0.009 0.000 1.240 365 V CA 0.956 63.261 62.300 0.008 0.000 1.211 365 V CB -0.530 31.297 31.823 0.007 0.000 1.338 365 V HN 0.726 nan 8.190 nan 0.000 0.499 366 K N 2.344 122.752 120.400 0.013 0.000 2.379 366 K HA 0.626 4.945 4.320 -0.000 0.000 0.194 366 K C 0.865 177.472 176.600 0.010 0.000 1.031 366 K CA 1.284 57.576 56.287 0.009 0.000 1.037 366 K CB -0.164 32.342 32.500 0.010 0.000 0.824 366 K HN 1.578 nan 8.250 nan 0.000 0.516 367 K N 0.368 120.783 120.400 0.025 0.000 2.616 367 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 367 K C -0.603 176.034 176.600 0.062 0.000 0.995 367 K CA -0.148 56.157 56.287 0.030 0.000 0.860 367 K CB 0.139 32.692 32.500 0.088 0.000 1.264 367 K HN 0.749 nan 8.250 nan 0.000 0.451 368 K N 1.996 122.427 120.400 0.051 0.000 2.258 368 K HA 0.839 5.159 4.320 -0.000 0.000 0.284 368 K C -0.304 176.388 176.600 0.153 0.000 1.051 368 K CA -0.275 56.083 56.287 0.117 0.000 0.923 368 K CB 0.215 32.785 32.500 0.118 0.000 1.046 368 K HN 0.686 nan 8.250 nan 0.000 0.474 369 I N 1.192 121.888 120.570 0.211 0.000 2.582 369 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 369 I C -0.255 175.990 176.117 0.212 0.000 1.066 369 I CA -1.245 60.207 61.300 0.254 0.000 1.053 369 I CB 2.435 40.590 38.000 0.259 0.000 1.241 369 I HN 0.748 nan 8.210 nan 0.000 0.421 370 A N 7.518 130.460 122.820 0.203 0.000 2.330 370 A HA 0.809 5.128 4.320 -0.000 0.000 0.313 370 A C -1.054 176.594 177.584 0.108 0.000 1.124 370 A CA -0.463 51.657 52.037 0.139 0.000 0.774 370 A CB 0.902 19.982 19.000 0.133 0.000 1.198 370 A HN 0.652 nan 8.150 nan 0.000 0.465 371 L N 2.983 124.216 121.223 0.017 0.000 2.287 371 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 371 L C -0.810 176.100 176.870 0.067 0.000 1.022 371 L CA -0.840 54.028 54.840 0.047 0.000 0.814 371 L CB 1.541 43.624 42.059 0.040 0.000 1.217 371 L HN 0.383 nan 8.230 nan 0.000 0.420 372 V N 2.433 122.394 119.914 0.078 0.000 2.407 372 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 372 V C 0.495 176.609 176.094 0.034 0.000 1.018 372 V CA -0.432 61.894 62.300 0.044 0.000 0.842 372 V CB 1.658 33.529 31.823 0.081 0.000 0.996 372 V HN 0.866 nan 8.190 nan 0.000 0.426 373 G N 3.053 111.844 108.800 -0.015 0.000 2.388 373 G HA2 0.477 4.437 3.960 -0.000 0.000 0.330 373 G HA3 0.477 4.437 3.960 -0.000 0.000 0.330 373 G C -0.586 174.272 174.900 -0.070 0.000 1.142 373 G CA -0.686 44.402 45.100 -0.019 0.000 0.908 373 G HN 0.617 nan 8.290 nan 0.000 0.473 374 K N 1.237 121.606 120.400 -0.052 0.000 2.349 374 K HA 0.293 4.613 4.320 -0.000 0.000 0.289 374 K C 0.538 177.081 176.600 -0.095 0.000 1.064 374 K CA -0.196 56.044 56.287 -0.077 0.000 0.947 374 K CB 0.342 32.809 32.500 -0.055 0.000 1.007 374 K HN 0.446 nan 8.250 nan 0.000 0.478 375 G N 6.319 115.054 108.800 -0.109 0.000 4.649 375 G HA2 0.228 4.188 3.960 -0.000 0.000 0.312 375 G HA3 0.228 4.188 3.960 -0.000 0.000 0.312 375 G C -0.239 174.635 174.900 -0.042 0.000 1.403 375 G CA -0.499 44.553 45.100 -0.080 0.000 1.248 375 G HN 0.513 nan 8.290 nan 0.000 0.581 376 I N 2.825 123.371 120.570 -0.040 0.000 2.308 376 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 376 I C 1.881 178.009 176.117 0.018 0.000 1.078 376 I CA -0.169 61.129 61.300 -0.004 0.000 1.292 376 I CB 0.289 38.275 38.000 -0.023 0.000 1.423 376 I HN 0.333 nan 8.210 nan 0.000 0.493 377 T N 2.950 117.534 114.554 0.049 0.000 3.035 377 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 377 T C 0.262 175.075 174.700 0.189 0.000 1.109 377 T CA 0.664 62.802 62.100 0.064 0.000 1.119 377 T CB -0.030 68.839 68.868 0.002 0.000 0.900 377 T HN 0.293 nan 8.240 nan 0.000 0.503 378 F N 1.009 120.962 119.950 0.006 0.000 2.623 378 F HA 0.465 4.992 4.527 -0.000 0.000 0.323 378 F C -2.297 173.528 175.800 0.041 0.000 1.158 378 F CA -1.881 56.133 58.000 0.024 0.000 1.030 378 F CB 1.904 40.916 39.000 0.020 0.000 1.280 378 F HN -0.106 nan 8.300 nan 0.000 0.474 379 D N 2.801 122.679 120.400 -0.871 0.000 2.472 379 D HA 0.223 4.862 4.640 -0.000 0.000 0.234 379 D C 0.808 176.606 176.300 -0.838 0.000 1.088 379 D CA 0.238 53.892 54.000 -0.577 0.000 0.882 379 D CB 1.359 41.996 40.800 -0.273 0.000 1.037 379 D HN 0.457 nan 8.370 nan 0.000 0.520 380 S N 2.379 117.727 115.700 -0.587 0.000 2.474 380 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 380 S C 1.816 176.320 174.600 -0.161 0.000 0.997 380 S CA 0.838 58.872 58.200 -0.277 0.000 0.949 380 S CB -0.225 62.989 63.200 0.024 0.000 0.766 380 S HN 0.827 nan 8.310 nan 0.000 0.517 381 G N 0.512 109.233 108.800 -0.131 0.000 2.217 381 G HA2 0.106 4.066 3.960 -0.000 0.000 0.246 381 G HA3 0.106 4.066 3.960 -0.000 0.000 0.246 381 G C 1.307 176.205 174.900 -0.003 0.000 0.990 381 G CA 0.426 45.493 45.100 -0.055 0.000 0.627 381 G HN 1.820 nan 8.290 nan 0.000 0.522 382 G N -0.598 108.199 108.800 -0.005 0.000 2.547 382 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.271 382 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.271 382 G C 0.588 175.428 174.900 -0.101 0.000 1.209 382 G CA 0.726 45.833 45.100 0.012 0.000 0.959 382 G HN 1.067 nan 8.290 nan 0.000 0.563 383 Y N 1.560 121.836 120.300 -0.040 0.000 2.333 383 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 383 Y C 2.219 178.085 175.900 -0.057 0.000 1.144 383 Y CA 1.862 59.929 58.100 -0.054 0.000 1.228 383 Y CB -0.155 38.253 38.460 -0.088 0.000 0.985 383 Y HN 0.395 nan 8.280 nan 0.000 0.542 384 N N 1.033 119.756 118.700 0.039 0.000 3.245 384 N HA 0.157 4.897 4.740 -0.000 0.000 0.296 384 N C -0.897 174.599 175.510 -0.023 0.000 1.254 384 N CA -0.255 52.796 53.050 0.000 0.000 1.190 384 N CB 0.012 38.490 38.487 -0.014 0.000 1.460 384 N HN 0.059 nan 8.380 nan 0.000 0.538 385 L N 0.886 122.085 121.223 -0.041 0.000 2.514 385 L HA 0.007 4.347 4.340 -0.000 0.000 0.280 385 L C 0.204 177.051 176.870 -0.039 0.000 1.223 385 L CA 0.183 54.990 54.840 -0.055 0.000 0.864 385 L CB 0.411 42.430 42.059 -0.066 0.000 1.118 385 L HN 0.283 nan 8.230 nan 0.000 0.494 386 K N 5.225 125.599 120.400 -0.044 0.000 2.095 386 K HA 0.222 4.542 4.320 -0.000 0.000 0.258 386 K C 0.439 177.024 176.600 -0.024 0.000 1.120 386 K CA 0.562 56.827 56.287 -0.037 0.000 1.026 386 K CB 0.045 32.511 32.500 -0.056 0.000 1.256 386 K HN 0.758 nan 8.250 nan 0.000 0.360 387 A N 1.817 124.625 122.820 -0.020 0.000 2.211 387 A HA 0.267 4.587 4.320 -0.000 0.000 0.208 387 A C 0.811 178.387 177.584 -0.013 0.000 1.250 387 A CA -0.067 51.961 52.037 -0.015 0.000 0.935 387 A CB 0.510 19.501 19.000 -0.015 0.000 0.982 387 A HN 0.571 nan 8.150 nan 0.000 0.490 388 A N 2.142 124.955 122.820 -0.013 0.000 2.450 388 A HA 0.540 4.860 4.320 -0.000 0.000 0.255 388 A C -2.340 175.237 177.584 -0.011 0.000 1.096 388 A CA -1.284 50.746 52.037 -0.011 0.000 0.778 388 A CB -0.494 18.501 19.000 -0.009 0.000 1.031 388 A HN 0.234 nan 8.150 nan 0.000 0.494 389 P HA 0.071 nan 4.420 nan 0.000 0.258 389 P C 0.961 178.255 177.300 -0.011 0.000 1.172 389 P CA 1.825 64.917 63.100 -0.013 0.000 0.762 389 P CB 0.352 32.046 31.700 -0.010 0.000 0.764 390 G N 2.950 111.737 108.800 -0.021 0.000 2.238 390 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 390 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 390 G C 1.079 175.961 174.900 -0.030 0.000 0.996 390 G CA 0.345 45.431 45.100 -0.024 0.000 0.632 390 G HN 0.580 nan 8.290 nan 0.000 0.503 391 S N -0.056 115.629 115.700 -0.025 0.000 2.496 391 S HA 0.334 4.804 4.470 -0.000 0.000 0.224 391 S C 1.472 176.042 174.600 -0.049 0.000 0.996 391 S CA 1.188 59.373 58.200 -0.026 0.000 0.927 391 S CB -0.272 62.916 63.200 -0.021 0.000 0.774 391 S HN 1.222 nan 8.310 nan 0.000 0.524 392 M N 0.084 119.646 119.600 -0.063 0.000 2.427 392 M HA -0.161 4.319 4.480 -0.000 0.000 0.204 392 M C 0.696 176.941 176.300 -0.091 0.000 0.413 392 M CA 0.242 55.486 55.300 -0.094 0.000 0.507 392 M CB -1.710 30.807 32.600 -0.138 0.000 1.823 392 M HN 0.495 nan 8.290 nan 0.000 0.859 393 I N 1.685 122.229 120.570 -0.043 0.000 2.194 393 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 393 I C 2.144 178.306 176.117 0.075 0.000 1.093 393 I CA 2.607 63.911 61.300 0.006 0.000 1.355 393 I CB -0.070 37.961 38.000 0.052 0.000 1.046 393 I HN 0.628 nan 8.210 nan 0.000 0.413 394 D N 0.552 120.959 120.400 0.012 0.000 2.315 394 D HA -0.259 4.381 4.640 -0.000 0.000 0.211 394 D C 1.926 178.157 176.300 -0.116 0.000 0.977 394 D CA 1.120 55.107 54.000 -0.023 0.000 0.894 394 D CB -0.418 40.347 40.800 -0.059 0.000 0.910 394 D HN 0.438 nan 8.370 nan 0.000 0.490 395 L N -0.712 120.379 121.223 -0.220 0.000 2.585 395 L HA 0.161 4.501 4.340 -0.000 0.000 0.226 395 L C 1.798 178.496 176.870 -0.287 0.000 1.113 395 L CA 0.199 54.742 54.840 -0.495 0.000 0.876 395 L CB -0.042 41.539 42.059 -0.796 0.000 1.072 395 L HN -0.233 nan 8.230 nan 0.000 0.468 396 M N 0.296 119.883 119.600 -0.021 0.000 2.700 396 M HA -0.102 4.378 4.480 -0.000 0.000 0.249 396 M C 1.795 178.247 176.300 0.254 0.000 1.082 396 M CA 0.857 56.198 55.300 0.068 0.000 1.077 396 M CB -1.007 31.397 32.600 -0.326 0.000 1.477 396 M HN 0.450 nan 8.290 nan 0.000 0.529 397 K N 0.629 121.230 120.400 0.336 0.000 2.281 397 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 397 K C 1.601 178.340 176.600 0.232 0.000 1.046 397 K CA 1.388 57.834 56.287 0.265 0.000 0.938 397 K CB -1.068 31.499 32.500 0.111 0.000 0.737 397 K HN 0.511 nan 8.250 nan 0.000 0.458 398 F N 0.546 120.472 119.950 -0.040 0.000 2.811 398 F HA 0.152 4.679 4.527 -0.000 0.000 0.301 398 F C 1.016 176.820 175.800 0.007 0.000 1.151 398 F CA -0.298 57.701 58.000 -0.002 0.000 1.412 398 F CB 0.054 39.047 39.000 -0.012 0.000 1.113 398 F HN -0.115 nan 8.300 nan 0.000 0.579 399 D N 1.882 122.234 120.400 -0.081 0.000 2.363 399 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 399 D C 1.466 177.643 176.300 -0.205 0.000 1.020 399 D CA 0.744 54.577 54.000 -0.279 0.000 0.892 399 D CB 0.009 40.761 40.800 -0.079 0.000 0.900 399 D HN 0.503 nan 8.370 nan 0.000 0.531 400 M N -2.423 117.096 119.600 -0.135 0.000 2.356 400 M HA 0.373 4.853 4.480 -0.000 0.000 0.262 400 M C 1.473 177.709 176.300 -0.107 0.000 1.097 400 M CA -0.061 55.181 55.300 -0.097 0.000 0.991 400 M CB 0.050 32.623 32.600 -0.045 0.000 1.450 400 M HN -0.297 nan 8.290 nan 0.000 0.495 401 S N 1.597 117.195 115.700 -0.170 0.000 2.423 401 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 401 S C 1.994 176.546 174.600 -0.079 0.000 1.028 401 S CA 1.764 59.893 58.200 -0.119 0.000 1.000 401 S CB -0.974 62.115 63.200 -0.184 0.000 0.797 401 S HN 0.798 nan 8.310 nan 0.000 0.487 402 G N 0.216 108.956 108.800 -0.100 0.000 2.394 402 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.214 402 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.214 402 G C 1.739 176.628 174.900 -0.019 0.000 1.176 402 G CA 0.905 45.978 45.100 -0.046 0.000 0.786 402 G HN 0.611 nan 8.290 nan 0.000 0.533 403 C N 1.260 120.536 119.300 -0.040 0.000 2.393 403 C HA 0.068 4.528 4.460 -0.000 0.000 0.276 403 C C 3.415 178.409 174.990 0.006 0.000 1.215 403 C CA 1.958 60.961 59.018 -0.025 0.000 1.743 403 C CB -1.115 26.593 27.740 -0.053 0.000 2.044 403 C HN 0.542 nan 8.230 nan 0.000 0.464 404 A N 0.382 123.193 122.820 -0.015 0.000 1.940 404 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 404 A C 2.503 180.105 177.584 0.029 0.000 1.176 404 A CA 2.450 54.479 52.037 -0.012 0.000 0.631 404 A CB -1.182 17.777 19.000 -0.069 0.000 0.814 404 A HN 0.992 nan 8.150 nan 0.000 0.446 405 A N -0.770 122.066 122.820 0.026 0.000 1.930 405 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 405 A C 2.232 179.863 177.584 0.078 0.000 1.175 405 A CA 1.642 53.703 52.037 0.041 0.000 0.627 405 A CB -0.804 18.225 19.000 0.048 0.000 0.815 405 A HN 0.352 nan 8.150 nan 0.000 0.443 406 V N -0.287 119.689 119.914 0.104 0.000 2.261 406 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 406 V C 2.501 178.704 176.094 0.182 0.000 1.047 406 V CA 1.881 64.298 62.300 0.195 0.000 1.015 406 V CB -0.684 31.253 31.823 0.191 0.000 0.642 406 V HN 0.488 nan 8.190 nan 0.000 0.446 407 L N 0.956 122.250 121.223 0.119 0.000 2.042 407 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 407 L C 2.530 179.440 176.870 0.066 0.000 1.076 407 L CA 2.405 57.295 54.840 0.083 0.000 0.749 407 L CB -1.719 40.457 42.059 0.195 0.000 0.893 407 L HN 0.377 nan 8.230 nan 0.000 0.432 408 G N -2.116 106.768 108.800 0.141 0.000 2.422 408 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 408 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 408 G C 1.899 176.842 174.900 0.071 0.000 1.140 408 G CA 0.869 46.046 45.100 0.127 0.000 0.775 408 G HN 0.522 nan 8.290 nan 0.000 0.545 409 C N 0.958 120.288 119.300 0.051 0.000 2.425 409 C HA 0.213 4.673 4.460 -0.000 0.000 0.277 409 C C 3.395 178.366 174.990 -0.031 0.000 1.280 409 C CA 1.506 60.561 59.018 0.062 0.000 1.744 409 C CB -1.047 26.805 27.740 0.187 0.000 1.989 409 C HN 0.528 nan 8.230 nan 0.000 0.491 410 A N -0.846 121.798 122.820 -0.294 0.000 1.902 410 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 410 A C 2.033 179.395 177.584 -0.371 0.000 1.181 410 A CA 1.826 53.386 52.037 -0.794 0.000 0.623 410 A CB -1.250 17.073 19.000 -1.128 0.000 0.818 410 A HN 0.824 nan 8.150 nan 0.000 0.443 411 Y N 0.324 120.464 120.300 -0.267 0.000 2.081 411 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 411 Y C 2.518 178.381 175.900 -0.062 0.000 1.163 411 Y CA 1.764 59.771 58.100 -0.155 0.000 1.135 411 Y CB -0.927 37.457 38.460 -0.127 0.000 0.970 411 Y HN 0.362 nan 8.280 nan 0.000 0.498 412 C N -0.911 118.271 119.300 -0.197 0.000 2.446 412 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 412 C C 2.837 177.702 174.990 -0.208 0.000 1.275 412 C CA 1.013 59.932 59.018 -0.163 0.000 1.727 412 C CB -1.195 26.590 27.740 0.075 0.000 2.010 412 C HN 0.527 nan 8.230 nan 0.000 0.486 413 V N 1.299 121.086 119.914 -0.211 0.000 2.307 413 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 413 V C 2.677 178.496 176.094 -0.458 0.000 1.045 413 V CA 2.419 64.529 62.300 -0.316 0.000 1.024 413 V CB -1.482 30.191 31.823 -0.249 0.000 0.651 413 V HN 0.633 nan 8.190 nan 0.000 0.449 414 G N -0.972 107.610 108.800 -0.363 0.000 2.470 414 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 414 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 414 G C 1.626 176.425 174.900 -0.168 0.000 1.121 414 G CA 1.573 46.566 45.100 -0.180 0.000 0.766 414 G HN 0.501 nan 8.290 nan 0.000 0.553 415 T N 0.500 114.873 114.554 -0.302 0.000 2.925 415 T HA 0.142 4.492 4.350 -0.000 0.000 0.245 415 T C 2.283 176.898 174.700 -0.142 0.000 1.025 415 T CA 0.175 62.111 62.100 -0.273 0.000 1.149 415 T CB -0.100 68.448 68.868 -0.532 0.000 0.866 415 T HN 0.095 nan 8.240 nan 0.000 0.437 416 L N 0.521 121.664 121.223 -0.132 0.000 2.395 416 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 416 L C 0.410 177.257 176.870 -0.038 0.000 1.130 416 L CA 0.535 55.338 54.840 -0.061 0.000 0.826 416 L CB -0.314 41.729 42.059 -0.027 0.000 0.941 416 L HN 0.293 nan 8.230 nan 0.000 0.451 417 K N -0.511 119.857 120.400 -0.055 0.000 3.244 417 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 417 K C -2.178 174.477 176.600 0.092 0.000 1.016 417 K CA -0.221 56.102 56.287 0.060 0.000 0.754 417 K CB -1.572 30.991 32.500 0.106 0.000 1.326 417 K HN 0.255 nan 8.250 nan 0.000 0.465 418 P HA -0.035 nan 4.420 nan 0.000 0.267 418 P C -0.187 177.206 177.300 0.154 0.000 1.200 418 P CA 0.466 63.597 63.100 0.052 0.000 0.772 418 P CB 0.649 32.347 31.700 -0.004 0.000 0.855 419 E N 1.641 121.898 120.200 0.095 0.000 2.242 419 E HA 0.152 4.502 4.350 -0.000 0.000 0.275 419 E C 0.276 176.918 176.600 0.070 0.000 1.002 419 E CA -0.594 55.858 56.400 0.085 0.000 0.841 419 E CB 0.484 30.212 29.700 0.046 0.000 1.109 419 E HN 0.398 nan 8.360 nan 0.000 0.394 420 N N -0.584 118.152 118.700 0.060 0.000 2.965 420 N HA -0.168 4.572 4.740 -0.000 0.000 0.232 420 N C -0.597 174.944 175.510 0.051 0.000 0.913 420 N CA 0.724 53.798 53.050 0.040 0.000 0.981 420 N CB -1.092 37.410 38.487 0.025 0.000 1.077 420 N HN 0.286 nan 8.380 nan 0.000 0.589 421 V N 0.938 120.908 119.914 0.093 0.000 2.459 421 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 421 V C 0.010 176.183 176.094 0.133 0.000 1.029 421 V CA -0.636 61.727 62.300 0.105 0.000 0.874 421 V CB 2.010 33.888 31.823 0.092 0.000 0.985 421 V HN 0.149 nan 8.190 nan 0.000 0.438 422 E N 5.751 126.001 120.200 0.084 0.000 2.200 422 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 422 E C -1.150 175.484 176.600 0.056 0.000 1.015 422 E CA -0.436 55.991 56.400 0.045 0.000 0.819 422 E CB 1.221 30.944 29.700 0.038 0.000 1.081 422 E HN 0.695 nan 8.360 nan 0.000 0.397 423 I N 4.000 124.581 120.570 0.018 0.000 2.498 423 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 423 I C -0.512 175.356 176.117 -0.414 0.000 1.032 423 I CA -0.800 60.411 61.300 -0.149 0.000 1.073 423 I CB 1.667 39.549 38.000 -0.197 0.000 1.251 423 I HN 0.442 nan 8.210 nan 0.000 0.426 424 H N 6.202 125.139 119.070 -0.222 0.000 2.511 424 H HA 0.379 4.935 4.556 -0.000 0.000 0.328 424 H C -1.281 173.865 175.328 -0.304 0.000 1.044 424 H CA -0.454 55.559 56.048 -0.060 0.000 1.212 424 H CB 1.414 31.242 29.762 0.111 0.000 1.428 424 H HN 0.319 nan 8.280 nan 0.000 0.483 425 F N 4.052 124.182 119.950 0.300 0.000 2.361 425 F HA 0.341 4.868 4.527 -0.000 0.000 0.364 425 F C 0.108 175.984 175.800 0.127 0.000 1.120 425 F CA -0.545 57.567 58.000 0.186 0.000 1.102 425 F CB 0.859 39.956 39.000 0.163 0.000 1.183 425 F HN 0.172 nan 8.300 nan 0.000 0.476 426 L N 2.680 123.974 121.223 0.118 0.000 2.386 426 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 426 L C -0.320 176.374 176.870 -0.293 0.000 0.993 426 L CA -0.727 54.034 54.840 -0.132 0.000 0.819 426 L CB 2.287 44.270 42.059 -0.127 0.000 1.294 426 L HN 0.543 nan 8.230 nan 0.000 0.414 427 S N 1.479 116.813 115.700 -0.610 0.000 2.603 427 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 427 S C -0.741 173.333 174.600 -0.876 0.000 1.168 427 S CA -0.450 57.397 58.200 -0.587 0.000 0.963 427 S CB 1.691 64.736 63.200 -0.259 0.000 1.078 427 S HN 0.707 nan 8.310 nan 0.000 0.477 428 A N 4.640 126.950 122.820 -0.850 0.000 2.666 428 A HA 0.534 4.854 4.320 -0.000 0.000 0.301 428 A C 0.006 177.348 177.584 -0.403 0.000 1.470 428 A CA -0.287 51.190 52.037 -0.933 0.000 1.159 428 A CB -0.570 17.586 19.000 -1.407 0.000 1.116 428 A HN 0.821 nan 8.150 nan 0.000 0.548 429 V N 2.630 122.500 119.914 -0.073 0.000 2.530 429 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 429 V C 0.657 176.892 176.094 0.235 0.000 1.048 429 V CA 0.083 62.416 62.300 0.054 0.000 0.997 429 V CB -0.241 31.597 31.823 0.026 0.000 0.987 429 V HN 1.243 nan 8.190 nan 0.000 0.477 430 C N 2.548 121.952 119.300 0.173 0.000 3.253 430 C HA 0.757 5.217 4.460 -0.000 0.000 0.362 430 C C -1.003 174.062 174.990 0.125 0.000 1.487 430 C CA -0.866 58.260 59.018 0.179 0.000 1.179 430 C CB 1.560 29.446 27.740 0.242 0.000 1.660 430 C HN 0.855 nan 8.230 nan 0.000 0.438 431 E N 0.649 120.931 120.200 0.136 0.000 2.266 431 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 431 E C -1.621 175.058 176.600 0.132 0.000 0.879 431 E CA -0.350 56.143 56.400 0.155 0.000 0.762 431 E CB 1.684 31.524 29.700 0.233 0.000 1.199 431 E HN 0.636 nan 8.360 nan 0.000 0.422 432 N N 4.419 123.186 118.700 0.112 0.000 2.546 432 N HA 0.265 5.005 4.740 -0.000 0.000 0.238 432 N C -1.319 174.259 175.510 0.113 0.000 0.984 432 N CA -0.152 52.957 53.050 0.098 0.000 0.935 432 N CB 0.455 38.975 38.487 0.055 0.000 1.122 432 N HN 0.410 nan 8.380 nan 0.000 0.510 433 M N 1.652 121.338 119.600 0.143 0.000 2.619 433 M HA 0.458 4.938 4.480 -0.000 0.000 0.297 433 M C -0.781 175.565 176.300 0.076 0.000 1.229 433 M CA -0.985 54.393 55.300 0.130 0.000 0.860 433 M CB 1.866 34.556 32.600 0.150 0.000 1.741 433 M HN -0.043 nan 8.290 nan 0.000 0.462 434 V N 0.940 120.848 119.914 -0.010 0.000 2.427 434 V HA 0.774 4.894 4.120 -0.000 0.000 0.286 434 V C -0.025 176.041 176.094 -0.045 0.000 1.034 434 V CA -0.170 62.028 62.300 -0.170 0.000 0.893 434 V CB 1.568 33.182 31.823 -0.349 0.000 0.982 434 V HN 0.979 nan 8.190 nan 0.000 0.452 435 S N 2.764 118.506 115.700 0.069 0.000 2.611 435 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 435 S C 0.568 175.296 174.600 0.213 0.000 1.131 435 S CA -0.160 58.111 58.200 0.119 0.000 0.826 435 S CB 1.528 64.789 63.200 0.101 0.000 1.095 435 S HN 0.863 nan 8.310 nan 0.000 0.461 436 K N 1.506 121.986 120.400 0.134 0.000 2.281 436 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 436 K C 0.845 177.504 176.600 0.098 0.000 1.046 436 K CA 2.133 58.486 56.287 0.111 0.000 0.938 436 K CB -0.562 31.974 32.500 0.061 0.000 0.737 436 K HN 0.515 nan 8.250 nan 0.000 0.458 437 N N 0.448 119.210 118.700 0.104 0.000 2.353 437 N HA 0.039 4.779 4.740 -0.000 0.000 0.185 437 N C -0.571 175.015 175.510 0.127 0.000 1.098 437 N CA -0.230 52.871 53.050 0.086 0.000 0.872 437 N CB 0.568 39.089 38.487 0.056 0.000 0.970 437 N HN 0.046 nan 8.380 nan 0.000 0.467 438 S N 1.101 116.926 115.700 0.208 0.000 2.572 438 S HA -0.004 4.466 4.470 -0.000 0.000 0.279 438 S C -0.125 174.648 174.600 0.290 0.000 1.341 438 S CA -0.563 57.821 58.200 0.306 0.000 1.043 438 S CB 0.111 63.598 63.200 0.478 0.000 0.887 438 S HN 0.292 nan 8.310 nan 0.000 0.516 439 Y N 1.368 121.714 120.300 0.077 0.000 2.426 439 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 439 Y C 0.194 176.101 175.900 0.011 0.000 1.256 439 Y CA -1.004 57.114 58.100 0.030 0.000 1.451 439 Y CB 0.183 38.662 38.460 0.033 0.000 1.342 439 Y HN 0.477 nan 8.280 nan 0.000 0.600 440 R N 1.950 122.326 120.500 -0.208 0.000 2.832 440 R HA 0.497 4.837 4.340 -0.000 0.000 0.271 440 R C -2.692 173.399 176.300 -0.347 0.000 0.996 440 R CA -2.218 53.673 56.100 -0.348 0.000 0.977 440 R CB 1.175 31.284 30.300 -0.318 0.000 1.168 440 R HN 0.459 nan 8.270 nan 0.000 0.482 441 P HA -0.012 nan 4.420 nan 0.000 0.264 441 P C 0.422 177.640 177.300 -0.136 0.000 1.183 441 P CA 1.122 64.109 63.100 -0.187 0.000 0.763 441 P CB 0.635 32.263 31.700 -0.119 0.000 0.807 442 G N 2.174 110.920 108.800 -0.090 0.000 2.258 442 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.233 442 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.233 442 G C -0.016 174.862 174.900 -0.035 0.000 1.006 442 G CA -0.281 44.785 45.100 -0.056 0.000 0.620 442 G HN 0.506 nan 8.290 nan 0.000 0.511 443 D N 0.848 121.226 120.400 -0.037 0.000 2.488 443 D HA 0.377 5.017 4.640 -0.000 0.000 0.238 443 D C 0.886 177.223 176.300 0.062 0.000 1.138 443 D CA 0.457 54.468 54.000 0.018 0.000 0.873 443 D CB 0.564 41.403 40.800 0.065 0.000 1.183 443 D HN 0.385 nan 8.370 nan 0.000 0.458 444 I N 4.014 124.621 120.570 0.061 0.000 2.328 444 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 444 I C 0.422 176.596 176.117 0.096 0.000 1.012 444 I CA -0.668 60.684 61.300 0.087 0.000 1.195 444 I CB 0.465 38.510 38.000 0.076 0.000 1.350 444 I HN 0.185 nan 8.210 nan 0.000 0.464 445 I N 2.301 122.945 120.570 0.124 0.000 2.863 445 I HA 0.639 4.809 4.170 -0.000 0.000 0.311 445 I C -0.546 175.643 176.117 0.120 0.000 1.026 445 I CA -0.506 60.864 61.300 0.116 0.000 1.077 445 I CB 2.281 40.356 38.000 0.126 0.000 1.262 445 I HN 0.274 nan 8.210 nan 0.000 0.461 446 T N 3.268 117.881 114.554 0.099 0.000 2.833 446 T HA 0.615 4.965 4.350 -0.000 0.000 0.297 446 T C 0.188 174.951 174.700 0.106 0.000 1.015 446 T CA -0.402 61.759 62.100 0.101 0.000 0.963 446 T CB 1.165 70.077 68.868 0.073 0.000 0.955 446 T HN 0.847 nan 8.240 nan 0.000 0.449 447 A N 2.434 125.342 122.820 0.147 0.000 2.429 447 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 447 A C 1.719 179.375 177.584 0.120 0.000 1.088 447 A CA -0.080 52.045 52.037 0.146 0.000 0.784 447 A CB -0.023 19.140 19.000 0.271 0.000 1.038 447 A HN 0.948 nan 8.150 nan 0.000 0.501 448 S N 0.626 116.389 115.700 0.105 0.000 2.469 448 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 448 S C 1.070 175.717 174.600 0.078 0.000 0.998 448 S CA 1.217 59.467 58.200 0.083 0.000 0.957 448 S CB -0.592 62.655 63.200 0.078 0.000 0.764 448 S HN 0.923 nan 8.310 nan 0.000 0.514 449 N N 1.389 120.154 118.700 0.108 0.000 2.461 449 N HA 0.216 4.956 4.740 -0.000 0.000 0.188 449 N C 1.205 176.739 175.510 0.039 0.000 1.134 449 N CA 0.682 53.770 53.050 0.064 0.000 0.878 449 N CB -0.600 37.919 38.487 0.054 0.000 0.972 449 N HN 0.566 nan 8.380 nan 0.000 0.456 450 G N -0.225 108.611 108.800 0.060 0.000 2.175 450 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 450 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 450 G C -0.240 174.685 174.900 0.042 0.000 0.982 450 G CA 0.016 45.140 45.100 0.041 0.000 0.641 450 G HN 0.453 nan 8.290 nan 0.000 0.527 451 K N 2.577 123.014 120.400 0.061 0.000 2.363 451 K HA 0.399 4.719 4.320 -0.000 0.000 0.289 451 K C 1.088 177.757 176.600 0.116 0.000 1.063 451 K CA 0.603 56.920 56.287 0.050 0.000 0.967 451 K CB 0.369 32.856 32.500 -0.022 0.000 0.987 451 K HN 0.411 nan 8.250 nan 0.000 0.473 452 T N 1.221 115.828 114.554 0.088 0.000 2.901 452 T HA 0.338 4.688 4.350 -0.000 0.000 0.301 452 T C 0.245 175.039 174.700 0.157 0.000 1.012 452 T CA -0.502 61.667 62.100 0.115 0.000 1.135 452 T CB 0.228 69.152 68.868 0.093 0.000 0.936 452 T HN 0.316 nan 8.240 nan 0.000 0.539 453 I N 2.278 122.965 120.570 0.195 0.000 2.418 453 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 453 I C 0.260 176.494 176.117 0.195 0.000 1.008 453 I CA -0.748 60.705 61.300 0.254 0.000 1.104 453 I CB 2.029 40.246 38.000 0.361 0.000 1.264 453 I HN 0.727 nan 8.210 nan 0.000 0.438 454 E N 5.935 126.241 120.200 0.178 0.000 2.105 454 E HA 0.274 4.624 4.350 -0.000 0.000 0.285 454 E C -0.965 175.698 176.600 0.106 0.000 1.055 454 E CA -0.577 55.902 56.400 0.131 0.000 0.843 454 E CB 1.105 30.882 29.700 0.128 0.000 1.067 454 E HN 0.367 nan 8.360 nan 0.000 0.398 455 V N 4.799 124.764 119.914 0.084 0.000 2.446 455 V HA 0.110 4.230 4.120 -0.000 0.000 0.276 455 V C 1.207 177.293 176.094 -0.014 0.000 1.030 455 V CA 0.665 62.989 62.300 0.040 0.000 1.033 455 V CB 1.106 32.947 31.823 0.029 0.000 0.993 455 V HN 0.897 nan 8.190 nan 0.000 0.477 456 G N 3.951 112.739 108.800 -0.019 0.000 3.020 456 G HA2 0.099 4.059 3.960 -0.000 0.000 0.217 456 G HA3 0.099 4.059 3.960 -0.000 0.000 0.217 456 G C 0.440 175.311 174.900 -0.049 0.000 1.144 456 G CA 0.054 45.139 45.100 -0.027 0.000 0.760 456 G HN 0.627 nan 8.290 nan 0.000 0.548 457 N N -0.280 118.378 118.700 -0.070 0.000 3.343 457 N HA -0.024 4.715 4.740 -0.000 0.000 0.225 457 N C 0.836 176.298 175.510 -0.079 0.000 1.096 457 N CA 0.394 53.401 53.050 -0.071 0.000 1.040 457 N CB 0.738 39.198 38.487 -0.045 0.000 1.611 457 N HN -0.034 nan 8.380 nan 0.000 0.689 458 T N -0.829 113.650 114.554 -0.125 0.000 3.055 458 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 458 T C 1.067 175.815 174.700 0.081 0.000 1.111 458 T CA 1.018 63.032 62.100 -0.143 0.000 1.118 458 T CB 0.043 68.700 68.868 -0.351 0.000 0.909 458 T HN 0.356 nan 8.240 nan 0.000 0.501 459 D N 1.943 122.355 120.400 0.020 0.000 2.371 459 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 459 D C 1.499 177.807 176.300 0.013 0.000 0.986 459 D CA 0.470 54.480 54.000 0.017 0.000 0.899 459 D CB -0.401 40.394 40.800 -0.009 0.000 0.902 459 D HN 0.568 nan 8.370 nan 0.000 0.530 460 A N 0.726 123.549 122.820 0.005 0.000 2.648 460 A HA 0.055 4.375 4.320 -0.000 0.000 0.269 460 A C 1.616 179.186 177.584 -0.023 0.000 1.392 460 A CA -0.139 51.877 52.037 -0.036 0.000 1.019 460 A CB -0.452 18.493 19.000 -0.092 0.000 1.009 460 A HN 0.245 nan 8.150 nan 0.000 0.565 461 E N -0.023 120.203 120.200 0.044 0.000 2.274 461 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 461 E C 1.502 178.096 176.600 -0.011 0.000 0.996 461 E CA 1.301 57.739 56.400 0.064 0.000 0.840 461 E CB -0.688 29.070 29.700 0.097 0.000 0.772 461 E HN 0.373 nan 8.360 nan 0.000 0.491 462 G N 2.580 111.364 108.800 -0.028 0.000 2.402 462 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 462 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 462 G C 1.879 176.753 174.900 -0.044 0.000 1.162 462 G CA 1.029 46.109 45.100 -0.034 0.000 0.777 462 G HN 0.446 nan 8.290 nan 0.000 0.539 463 R N 0.283 120.737 120.500 -0.076 0.000 2.148 463 R HA 0.178 4.518 4.340 -0.000 0.000 0.223 463 R C 2.226 178.510 176.300 -0.026 0.000 1.088 463 R CA 0.793 56.856 56.100 -0.061 0.000 0.985 463 R CB -0.585 29.603 30.300 -0.187 0.000 0.880 463 R HN 0.379 nan 8.270 nan 0.000 0.451 464 L N 1.765 122.940 121.223 -0.079 0.000 2.027 464 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 464 L C 2.872 179.722 176.870 -0.034 0.000 1.074 464 L CA 1.950 56.776 54.840 -0.024 0.000 0.745 464 L CB -0.910 41.142 42.059 -0.011 0.000 0.898 464 L HN 0.396 nan 8.230 nan 0.000 0.433 465 T N -1.996 112.538 114.554 -0.033 0.000 2.915 465 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 465 T C 1.855 176.469 174.700 -0.143 0.000 1.071 465 T CA 0.816 62.873 62.100 -0.072 0.000 1.132 465 T CB -0.354 68.451 68.868 -0.105 0.000 0.878 465 T HN 0.200 nan 8.240 nan 0.000 0.479 466 L N 0.719 121.882 121.223 -0.099 0.000 2.072 466 L HA 0.129 4.469 4.340 -0.000 0.000 0.205 466 L C 3.359 180.156 176.870 -0.122 0.000 1.079 466 L CA 0.913 55.707 54.840 -0.076 0.000 0.752 466 L CB -0.880 41.177 42.059 -0.003 0.000 0.906 466 L HN 0.379 nan 8.230 nan 0.000 0.436 467 A N 0.368 123.038 122.820 -0.251 0.000 1.881 467 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 467 A C 1.961 179.345 177.584 -0.333 0.000 1.215 467 A CA 2.469 54.118 52.037 -0.647 0.000 0.648 467 A CB -0.804 17.427 19.000 -1.282 0.000 0.832 467 A HN 0.386 nan 8.150 nan 0.000 0.455 468 D N -0.554 119.746 120.400 -0.166 0.000 2.178 468 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 468 D C 2.172 178.525 176.300 0.087 0.000 0.980 468 D CA 1.413 55.414 54.000 0.002 0.000 0.842 468 D CB -0.288 40.573 40.800 0.102 0.000 0.948 468 D HN 0.472 nan 8.370 nan 0.000 0.472 469 A N 0.410 123.277 122.820 0.079 0.000 1.898 469 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 469 A C 2.381 180.086 177.584 0.201 0.000 1.183 469 A CA 0.431 52.601 52.037 0.222 0.000 0.622 469 A CB -0.570 18.461 19.000 0.052 0.000 0.824 469 A HN 0.164 nan 8.150 nan 0.000 0.444 470 L N 0.139 121.410 121.223 0.080 0.000 2.046 470 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 470 L C 2.759 179.665 176.870 0.061 0.000 1.077 470 L CA 1.681 56.547 54.840 0.044 0.000 0.747 470 L CB -0.597 41.422 42.059 -0.068 0.000 0.896 470 L HN 0.473 nan 8.230 nan 0.000 0.432 471 V N -2.598 117.366 119.914 0.083 0.000 2.427 471 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 471 V C 2.274 178.417 176.094 0.082 0.000 1.051 471 V CA 1.537 63.886 62.300 0.082 0.000 1.048 471 V CB -1.049 30.833 31.823 0.099 0.000 0.666 471 V HN 0.432 nan 8.190 nan 0.000 0.456 472 Y N 1.778 122.075 120.300 -0.006 0.000 2.181 472 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 472 Y C 2.608 178.492 175.900 -0.026 0.000 1.146 472 Y CA 2.296 60.375 58.100 -0.036 0.000 1.164 472 Y CB -0.656 37.764 38.460 -0.067 0.000 0.982 472 Y HN 0.342 nan 8.280 nan 0.000 0.515 473 A N 0.241 123.187 122.820 0.209 0.000 1.865 473 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 473 A C 2.178 179.746 177.584 -0.026 0.000 1.191 473 A CA 1.996 54.087 52.037 0.089 0.000 0.623 473 A CB -1.087 17.992 19.000 0.132 0.000 0.826 473 A HN 0.639 nan 8.150 nan 0.000 0.444 474 E N -0.155 120.042 120.200 -0.005 0.000 2.085 474 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 474 E C 1.983 178.536 176.600 -0.078 0.000 0.994 474 E CA 1.553 57.935 56.400 -0.030 0.000 0.801 474 E CB -0.112 29.573 29.700 -0.024 0.000 0.743 474 E HN 0.550 nan 8.360 nan 0.000 0.453 475 K N -0.065 120.264 120.400 -0.118 0.000 2.152 475 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 475 K C 1.880 178.366 176.600 -0.189 0.000 1.048 475 K CA 0.682 56.875 56.287 -0.157 0.000 0.933 475 K CB -0.108 32.269 32.500 -0.204 0.000 0.721 475 K HN 0.195 nan 8.250 nan 0.000 0.447 476 L N 0.391 121.465 121.223 -0.249 0.000 2.450 476 L HA -0.105 4.235 4.340 -0.000 0.000 0.225 476 L C 1.216 177.998 176.870 -0.146 0.000 1.145 476 L CA 1.647 56.341 54.840 -0.243 0.000 0.801 476 L CB -1.448 40.393 42.059 -0.365 0.000 0.924 476 L HN 0.467 nan 8.230 nan 0.000 0.447 477 G N -0.330 108.410 108.800 -0.101 0.000 2.295 477 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.287 477 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.287 477 G C 0.390 175.266 174.900 -0.040 0.000 1.055 477 G CA 0.370 45.434 45.100 -0.060 0.000 0.922 477 G HN 0.451 nan 8.290 nan 0.000 0.503 478 V N -3.600 116.295 119.914 -0.031 0.000 3.295 478 V HA 0.626 4.746 4.120 -0.000 0.000 0.308 478 V C 1.152 177.226 176.094 -0.033 0.000 1.068 478 V CA 0.240 62.543 62.300 0.004 0.000 1.062 478 V CB 1.265 33.121 31.823 0.055 0.000 1.162 478 V HN 0.099 nan 8.190 nan 0.000 0.456 479 D N -0.915 119.434 120.400 -0.085 0.000 2.201 479 D HA 0.089 4.729 4.640 -0.000 0.000 0.209 479 D C -0.344 175.777 176.300 -0.298 0.000 0.961 479 D CA 1.690 55.516 54.000 -0.291 0.000 0.861 479 D CB 0.203 40.688 40.800 -0.525 0.000 0.997 479 D HN 0.627 nan 8.370 nan 0.000 0.486 480 Y N 0.115 120.498 120.300 0.139 0.000 2.391 480 Y HA 0.449 4.999 4.550 -0.000 0.000 0.341 480 Y C -0.062 175.946 175.900 0.181 0.000 0.965 480 Y CA -0.844 57.363 58.100 0.178 0.000 1.067 480 Y CB 1.565 40.187 38.460 0.270 0.000 1.199 480 Y HN -0.286 nan 8.280 nan 0.000 0.450 481 I N 3.764 124.553 120.570 0.364 0.000 2.354 481 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 481 I C -0.859 175.419 176.117 0.268 0.000 0.989 481 I CA -0.826 60.670 61.300 0.328 0.000 1.188 481 I CB 1.333 39.555 38.000 0.370 0.000 1.342 481 I HN 0.234 nan 8.210 nan 0.000 0.457 482 V N 5.019 125.025 119.914 0.153 0.000 2.443 482 V HA 0.322 4.442 4.120 -0.000 0.000 0.293 482 V C -0.746 175.390 176.094 0.070 0.000 1.021 482 V CA -0.651 61.640 62.300 -0.015 0.000 0.848 482 V CB 1.678 33.354 31.823 -0.245 0.000 0.998 482 V HN 0.871 nan 8.190 nan 0.000 0.424 483 D N 3.970 124.442 120.400 0.120 0.000 2.272 483 D HA 0.742 5.382 4.640 -0.000 0.000 0.247 483 D C -0.606 175.751 176.300 0.094 0.000 0.990 483 D CA -0.696 53.409 54.000 0.174 0.000 0.931 483 D CB 2.664 43.662 40.800 0.331 0.000 1.195 483 D HN 0.522 nan 8.370 nan 0.000 0.477 484 I N 0.377 120.994 120.570 0.078 0.000 2.571 484 I HA 0.699 4.869 4.170 -0.000 0.000 0.289 484 I C -1.915 174.217 176.117 0.024 0.000 1.115 484 I CA -0.450 60.861 61.300 0.019 0.000 1.045 484 I CB 1.415 39.425 38.000 0.016 0.000 1.238 484 I HN 0.785 nan 8.210 nan 0.000 0.424 485 A N 3.572 126.393 122.820 0.002 0.000 2.547 485 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 485 A C -0.438 177.117 177.584 -0.047 0.000 1.056 485 A CA -0.381 51.661 52.037 0.008 0.000 0.688 485 A CB 1.387 20.465 19.000 0.130 0.000 1.282 485 A HN 0.700 nan 8.150 nan 0.000 0.400 486 T N 1.242 115.712 114.554 -0.141 0.000 3.455 486 T HA 0.342 4.692 4.350 -0.000 0.000 0.286 486 T C 0.656 175.317 174.700 -0.065 0.000 1.157 486 T CA -0.080 61.904 62.100 -0.192 0.000 1.090 486 T CB -0.208 68.310 68.868 -0.583 0.000 1.112 486 T HN 0.534 nan 8.240 nan 0.000 0.779 487 L N 3.053 124.296 121.223 0.034 0.000 2.200 487 L HA 0.326 4.666 4.340 -0.000 0.000 0.200 487 L C 1.162 178.074 176.870 0.071 0.000 1.072 487 L CA 1.132 56.015 54.840 0.071 0.000 0.787 487 L CB 0.176 42.334 42.059 0.163 0.000 0.957 487 L HN 0.849 nan 8.230 nan 0.000 0.459 488 T N -4.276 110.339 114.554 0.101 0.000 2.879 488 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 488 T C 1.019 175.796 174.700 0.128 0.000 0.993 488 T CA -0.326 61.837 62.100 0.105 0.000 0.975 488 T CB 1.354 70.285 68.868 0.105 0.000 0.981 488 T HN 0.169 nan 8.240 nan 0.000 0.439 489 G N 1.923 110.798 108.800 0.124 0.000 2.507 489 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.221 489 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.221 489 G C 1.675 176.676 174.900 0.168 0.000 1.119 489 G CA 0.923 46.103 45.100 0.133 0.000 0.751 489 G HN 1.230 nan 8.290 nan 0.000 0.574 490 A N 0.620 123.560 122.820 0.199 0.000 1.948 490 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 490 A C 2.420 180.129 177.584 0.208 0.000 1.177 490 A CA 2.259 54.448 52.037 0.254 0.000 0.636 490 A CB -0.390 18.721 19.000 0.185 0.000 0.815 490 A HN 0.295 nan 8.150 nan 0.000 0.449 491 M N -0.555 119.141 119.600 0.161 0.000 2.128 491 M HA -0.215 4.265 4.480 -0.000 0.000 0.253 491 M C 2.069 178.398 176.300 0.049 0.000 1.079 491 M CA 1.459 56.835 55.300 0.127 0.000 1.082 491 M CB -1.597 31.074 32.600 0.118 0.000 1.335 491 M HN 0.443 nan 8.290 nan 0.000 0.401 492 L N -2.150 119.052 121.223 -0.036 0.000 2.191 492 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 492 L C 1.958 178.641 176.870 -0.312 0.000 1.103 492 L CA 1.081 55.792 54.840 -0.215 0.000 0.769 492 L CB -0.546 41.276 42.059 -0.396 0.000 0.908 492 L HN 0.272 nan 8.230 nan 0.000 0.438 493 Y N -1.546 118.762 120.300 0.012 0.000 2.500 493 Y HA -0.049 4.501 4.550 -0.000 0.000 0.270 493 Y C 2.610 178.508 175.900 -0.004 0.000 1.134 493 Y CA 0.539 58.637 58.100 -0.003 0.000 1.293 493 Y CB 0.089 38.548 38.460 -0.001 0.000 1.063 493 Y HN 0.213 nan 8.280 nan 0.000 0.534 494 S N -0.822 114.947 115.700 0.114 0.000 2.541 494 S HA 0.074 4.544 4.470 -0.000 0.000 0.219 494 S C 1.451 176.040 174.600 -0.018 0.000 1.025 494 S CA 0.341 58.580 58.200 0.064 0.000 0.917 494 S CB -0.491 62.769 63.200 0.100 0.000 0.859 494 S HN 0.322 nan 8.310 nan 0.000 0.584 495 L N 0.970 122.182 121.223 -0.019 0.000 2.575 495 L HA 0.444 4.784 4.340 -0.000 0.000 0.228 495 L C 1.537 178.367 176.870 -0.067 0.000 1.075 495 L CA 0.344 55.135 54.840 -0.082 0.000 0.867 495 L CB -0.352 41.695 42.059 -0.020 0.000 1.097 495 L HN 0.712 nan 8.230 nan 0.000 0.485 496 G N 1.059 109.837 108.800 -0.036 0.000 2.484 496 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.225 496 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.225 496 G C 0.558 175.468 174.900 0.016 0.000 1.250 496 G CA 0.136 45.209 45.100 -0.044 0.000 0.926 496 G HN 0.180 nan 8.290 nan 0.000 0.581 497 T N -2.537 112.047 114.554 0.051 0.000 3.129 497 T HA 0.491 4.841 4.350 -0.000 0.000 0.251 497 T C 1.949 176.731 174.700 0.137 0.000 1.117 497 T CA 1.816 63.993 62.100 0.130 0.000 1.034 497 T CB 0.539 69.525 68.868 0.197 0.000 0.968 497 T HN 0.694 nan 8.240 nan 0.000 0.526 498 S N -0.578 115.215 115.700 0.155 0.000 2.591 498 S HA 0.374 4.844 4.470 -0.000 0.000 0.235 498 S C -0.235 174.584 174.600 0.365 0.000 1.074 498 S CA -0.398 57.963 58.200 0.267 0.000 0.925 498 S CB 0.089 63.485 63.200 0.327 0.000 0.818 498 S HN 0.627 nan 8.310 nan 0.000 0.535 499 Y N 0.766 121.086 120.300 0.034 0.000 2.420 499 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 499 Y C 0.217 176.100 175.900 -0.028 0.000 1.094 499 Y CA -1.283 56.856 58.100 0.066 0.000 1.126 499 Y CB 1.364 39.877 38.460 0.088 0.000 1.217 499 Y HN 0.189 nan 8.280 nan 0.000 0.462 500 A N 1.428 124.302 122.820 0.090 0.000 2.282 500 A HA 0.756 5.076 4.320 -0.000 0.000 0.319 500 A C 0.042 177.696 177.584 0.117 0.000 1.121 500 A CA -0.271 51.751 52.037 -0.025 0.000 0.836 500 A CB 0.526 19.415 19.000 -0.186 0.000 1.146 500 A HN 0.843 nan 8.150 nan 0.000 0.494 501 G N -0.871 107.979 108.800 0.083 0.000 2.371 501 G HA2 0.531 4.491 3.960 -0.000 0.000 0.326 501 G HA3 0.531 4.491 3.960 -0.000 0.000 0.326 501 G C -1.024 173.855 174.900 -0.035 0.000 1.127 501 G CA -0.299 44.815 45.100 0.024 0.000 0.885 501 G HN 1.308 nan 8.290 nan 0.000 0.477 502 V N 2.753 122.599 119.914 -0.113 0.000 2.448 502 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 502 V C -1.127 174.907 176.094 -0.100 0.000 1.025 502 V CA -0.956 61.296 62.300 -0.079 0.000 0.859 502 V CB 0.723 32.471 31.823 -0.125 0.000 0.988 502 V HN 0.541 nan 8.190 nan 0.000 0.431 503 F N 4.595 124.553 119.950 0.012 0.000 2.556 503 F HA 0.980 5.507 4.527 -0.000 0.000 0.327 503 F C 0.804 176.493 175.800 -0.185 0.000 1.059 503 F CA -0.090 57.967 58.000 0.094 0.000 0.953 503 F CB 2.455 41.557 39.000 0.171 0.000 1.227 503 F HN 0.781 nan 8.300 nan 0.000 0.478 504 G N 0.357 109.213 108.800 0.093 0.000 2.550 504 G HA2 0.262 4.222 3.960 -0.000 0.000 0.293 504 G HA3 0.262 4.222 3.960 -0.000 0.000 0.293 504 G C -1.175 173.806 174.900 0.136 0.000 1.402 504 G CA -0.829 44.167 45.100 -0.172 0.000 0.784 504 G HN 0.594 nan 8.290 nan 0.000 0.482 505 N N -0.778 118.055 118.700 0.221 0.000 2.184 505 N HA 0.083 4.823 4.740 -0.000 0.000 0.206 505 N C -0.054 175.571 175.510 0.192 0.000 1.151 505 N CA -0.214 53.015 53.050 0.298 0.000 0.878 505 N CB 0.688 39.430 38.487 0.426 0.000 1.014 505 N HN 0.419 nan 8.380 nan 0.000 0.512 506 N N 0.768 119.538 118.700 0.116 0.000 2.519 506 N HA 0.072 4.812 4.740 -0.000 0.000 0.286 506 N C -0.128 175.354 175.510 -0.047 0.000 1.079 506 N CA -0.084 53.009 53.050 0.071 0.000 0.878 506 N CB 2.019 40.578 38.487 0.120 0.000 1.375 506 N HN 0.065 nan 8.380 nan 0.000 0.514 507 E N 1.836 122.005 120.200 -0.052 0.000 2.086 507 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 507 E C 1.346 177.802 176.600 -0.240 0.000 1.012 507 E CA 1.645 57.926 56.400 -0.198 0.000 0.812 507 E CB 0.225 29.885 29.700 -0.065 0.000 0.743 507 E HN 0.723 nan 8.360 nan 0.000 0.453 508 E N 0.319 120.458 120.200 -0.102 0.000 2.216 508 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 508 E C 2.119 178.655 176.600 -0.107 0.000 0.988 508 E CA 0.522 56.874 56.400 -0.080 0.000 0.834 508 E CB -0.062 29.641 29.700 0.006 0.000 0.772 508 E HN 0.300 nan 8.360 nan 0.000 0.479 509 L N 1.231 122.394 121.223 -0.099 0.000 2.072 509 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 509 L C 2.278 178.963 176.870 -0.308 0.000 1.079 509 L CA 1.166 55.890 54.840 -0.193 0.000 0.752 509 L CB -0.548 41.455 42.059 -0.094 0.000 0.906 509 L HN 0.094 nan 8.230 nan 0.000 0.436 510 I N 0.307 120.640 120.570 -0.396 0.000 2.163 510 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 510 I C 2.269 178.089 176.117 -0.496 0.000 1.085 510 I CA 1.217 62.169 61.300 -0.580 0.000 1.347 510 I CB -1.728 35.626 38.000 -1.076 0.000 1.044 510 I HN 0.385 nan 8.210 nan 0.000 0.408 511 N N 1.200 119.638 118.700 -0.436 0.000 2.137 511 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 511 N C 1.740 177.141 175.510 -0.183 0.000 1.017 511 N CA 1.228 54.104 53.050 -0.291 0.000 0.859 511 N CB -0.204 38.148 38.487 -0.224 0.000 1.002 511 N HN 0.503 nan 8.380 nan 0.000 0.428 512 K N 0.212 120.522 120.400 -0.149 0.000 2.155 512 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 512 K C 1.844 178.451 176.600 0.012 0.000 1.052 512 K CA 0.457 56.727 56.287 -0.028 0.000 0.948 512 K CB 0.167 32.687 32.500 0.034 0.000 0.728 512 K HN 0.073 nan 8.250 nan 0.000 0.448 513 I N 1.534 122.008 120.570 -0.161 0.000 2.163 513 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 513 I C 2.220 178.249 176.117 -0.148 0.000 1.081 513 I CA 1.479 62.644 61.300 -0.225 0.000 1.353 513 I CB -1.078 36.702 38.000 -0.367 0.000 1.054 513 I HN 0.150 nan 8.210 nan 0.000 0.407 514 L N 0.181 121.296 121.223 -0.179 0.000 2.079 514 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 514 L C 2.784 179.601 176.870 -0.089 0.000 1.081 514 L CA 1.604 56.360 54.840 -0.140 0.000 0.752 514 L CB -0.928 41.018 42.059 -0.187 0.000 0.896 514 L HN 0.295 nan 8.230 nan 0.000 0.433 515 Q N -0.680 119.075 119.800 -0.074 0.000 2.123 515 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 515 Q C 2.436 178.426 176.000 -0.016 0.000 0.966 515 Q CA 1.600 57.378 55.803 -0.041 0.000 0.845 515 Q CB -0.060 28.657 28.738 -0.035 0.000 0.907 515 Q HN 0.635 nan 8.270 nan 0.000 0.439 516 S N 0.172 115.876 115.700 0.006 0.000 2.382 516 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 516 S C 2.032 176.624 174.600 -0.014 0.000 1.027 516 S CA 1.301 59.518 58.200 0.029 0.000 0.991 516 S CB -0.622 62.637 63.200 0.098 0.000 0.823 516 S HN 0.654 nan 8.310 nan 0.000 0.469 517 S N 1.449 117.123 115.700 -0.043 0.000 2.365 517 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 517 S C 2.258 176.813 174.600 -0.075 0.000 1.039 517 S CA 2.173 60.332 58.200 -0.067 0.000 1.033 517 S CB -0.638 62.526 63.200 -0.060 0.000 0.887 517 S HN 0.659 nan 8.310 nan 0.000 0.447 518 K N 0.193 120.561 120.400 -0.053 0.000 2.009 518 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 518 K C 2.243 178.816 176.600 -0.045 0.000 1.049 518 K CA 2.364 58.622 56.287 -0.048 0.000 0.929 518 K CB -2.064 30.419 32.500 -0.028 0.000 0.714 518 K HN 0.842 nan 8.250 nan 0.000 0.440 519 T N -1.902 112.643 114.554 -0.015 0.000 3.054 519 T HA -0.047 4.303 4.350 -0.000 0.000 0.259 519 T C 2.210 176.938 174.700 0.047 0.000 1.092 519 T CA 1.360 63.471 62.100 0.018 0.000 1.121 519 T CB -0.130 68.759 68.868 0.036 0.000 0.912 519 T HN 0.562 nan 8.240 nan 0.000 0.489 520 S N 2.016 117.731 115.700 0.026 0.000 2.453 520 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 520 S C 1.138 175.728 174.600 -0.017 0.000 1.005 520 S CA 0.398 58.623 58.200 0.042 0.000 0.949 520 S CB -0.767 62.409 63.200 -0.040 0.000 0.774 520 S HN 0.537 nan 8.310 nan 0.000 0.510 521 N N 1.456 120.074 118.700 -0.136 0.000 2.714 521 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 521 N C -1.145 174.180 175.510 -0.308 0.000 1.117 521 N CA 1.086 53.928 53.050 -0.346 0.000 0.719 521 N CB -1.394 36.641 38.487 -0.753 0.000 1.081 521 N HN 0.735 nan 8.380 nan 0.000 0.557 522 E N 0.850 120.910 120.200 -0.234 0.000 2.055 522 E HA 0.257 4.606 4.350 -0.000 0.000 0.274 522 E C -2.408 174.080 176.600 -0.186 0.000 0.949 522 E CA -1.667 54.537 56.400 -0.327 0.000 0.775 522 E CB 1.033 30.346 29.700 -0.646 0.000 1.097 522 E HN 0.073 nan 8.360 nan 0.000 0.404 523 P HA 0.048 nan 4.420 nan 0.000 0.276 523 P C -0.727 176.521 177.300 -0.086 0.000 1.253 523 P CA -0.076 62.792 63.100 -0.387 0.000 0.766 523 P CB 0.756 31.776 31.700 -1.134 0.000 0.845 524 V N 4.460 124.374 119.914 -0.001 0.000 2.735 524 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 524 V C -0.783 175.493 176.094 0.303 0.000 1.061 524 V CA -0.642 61.759 62.300 0.168 0.000 0.913 524 V CB 2.808 34.689 31.823 0.096 0.000 1.005 524 V HN 0.626 nan 8.190 nan 0.000 0.428 525 W N 3.763 125.155 121.300 0.154 0.000 2.702 525 W HA 0.391 5.051 4.660 -0.000 0.000 0.331 525 W C -1.151 175.431 176.519 0.105 0.000 1.049 525 W CA -0.924 56.522 57.345 0.168 0.000 1.230 525 W CB 1.982 31.565 29.460 0.204 0.000 1.408 525 W HN 0.757 nan 8.180 nan 0.000 0.492 526 W N 7.245 128.336 121.300 -0.349 0.000 2.322 526 W HA 0.346 5.006 4.660 -0.000 0.000 0.328 526 W C -1.217 175.174 176.519 -0.214 0.000 1.395 526 W CA -0.166 56.986 57.345 -0.322 0.000 1.267 526 W CB -0.025 29.210 29.460 -0.375 0.000 1.259 526 W HN 0.176 nan 8.180 nan 0.000 0.560 527 L N 9.188 130.311 121.223 -0.166 0.000 2.354 527 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 527 L C -1.780 174.851 176.870 -0.397 0.000 1.005 527 L CA -2.267 52.306 54.840 -0.445 0.000 0.819 527 L CB 2.521 44.164 42.059 -0.693 0.000 1.311 527 L HN 0.261 nan 8.230 nan 0.000 0.423 528 P HA 0.228 nan 4.420 nan 0.000 0.282 528 P C -0.834 176.598 177.300 0.219 0.000 1.249 528 P CA -0.253 62.784 63.100 -0.105 0.000 0.806 528 P CB 1.129 32.725 31.700 -0.173 0.000 0.984 529 I N 3.772 124.494 120.570 0.253 0.000 2.281 529 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 529 I C 0.631 176.799 176.117 0.084 0.000 1.085 529 I CA -0.476 60.979 61.300 0.258 0.000 1.257 529 I CB 0.015 38.197 38.000 0.303 0.000 1.430 529 I HN 0.139 nan 8.210 nan 0.000 0.489 530 I N 6.726 127.283 120.570 -0.022 0.000 2.291 530 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 530 I C 1.293 177.257 176.117 -0.256 0.000 1.064 530 I CA -0.194 60.948 61.300 -0.264 0.000 1.269 530 I CB 0.444 38.067 38.000 -0.629 0.000 1.418 530 I HN 0.532 nan 8.210 nan 0.000 0.485 531 N N 4.330 122.953 118.700 -0.129 0.000 2.381 531 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 531 N C 1.576 177.052 175.510 -0.056 0.000 1.025 531 N CA 0.763 53.783 53.050 -0.050 0.000 0.888 531 N CB 0.084 38.566 38.487 -0.009 0.000 0.965 531 N HN 0.615 nan 8.380 nan 0.000 0.438 532 E N 0.356 120.472 120.200 -0.141 0.000 2.219 532 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 532 E C 0.918 177.602 176.600 0.139 0.000 0.998 532 E CA 1.110 57.486 56.400 -0.039 0.000 0.818 532 E CB -0.068 29.596 29.700 -0.060 0.000 0.741 532 E HN 0.591 nan 8.360 nan 0.000 0.477 533 Y N -1.316 119.014 120.300 0.050 0.000 2.544 533 Y HA -0.001 4.549 4.550 -0.000 0.000 0.286 533 Y C 2.294 178.227 175.900 0.054 0.000 1.141 533 Y CA -0.231 57.901 58.100 0.052 0.000 1.299 533 Y CB 0.138 38.636 38.460 0.064 0.000 1.030 533 Y HN -0.022 nan 8.280 nan 0.000 0.543 534 R N 2.033 122.640 120.500 0.178 0.000 2.096 534 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 534 R C 2.261 178.622 176.300 0.100 0.000 1.139 534 R CA 1.707 57.880 56.100 0.122 0.000 0.952 534 R CB -1.042 29.300 30.300 0.071 0.000 0.854 534 R HN 0.265 nan 8.270 nan 0.000 0.436 535 A N -0.392 122.481 122.820 0.088 0.000 1.971 535 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 535 A C 2.171 179.796 177.584 0.069 0.000 1.182 535 A CA 2.714 54.791 52.037 0.067 0.000 0.649 535 A CB -1.558 17.477 19.000 0.060 0.000 0.818 535 A HN 0.695 nan 8.150 nan 0.000 0.458 536 T N -2.196 112.411 114.554 0.087 0.000 3.098 536 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 536 T C 1.310 176.055 174.700 0.074 0.000 1.145 536 T CA 1.243 63.383 62.100 0.066 0.000 1.092 536 T CB -0.437 68.459 68.868 0.047 0.000 0.908 536 T HN 0.370 nan 8.240 nan 0.000 0.526 537 L N 0.486 121.766 121.223 0.096 0.000 2.592 537 L HA 0.258 4.598 4.340 -0.000 0.000 0.227 537 L C 0.318 177.242 176.870 0.089 0.000 1.127 537 L CA -0.357 54.553 54.840 0.116 0.000 0.884 537 L CB -0.366 41.792 42.059 0.165 0.000 1.065 537 L HN 0.145 nan 8.230 nan 0.000 0.457 538 N N 1.452 120.187 118.700 0.058 0.000 2.400 538 N HA -0.022 4.718 4.740 -0.000 0.000 0.278 538 N C 0.251 175.780 175.510 0.031 0.000 1.247 538 N CA 0.302 53.373 53.050 0.034 0.000 0.970 538 N CB 0.737 39.232 38.487 0.015 0.000 1.312 538 N HN -0.005 nan 8.380 nan 0.000 0.488 539 S N 1.130 116.857 115.700 0.046 0.000 2.576 539 S HA -0.000 4.470 4.470 -0.000 0.000 0.272 539 S C 1.424 176.011 174.600 -0.022 0.000 1.352 539 S CA -0.216 58.012 58.200 0.047 0.000 1.021 539 S CB 0.854 64.109 63.200 0.090 0.000 0.887 539 S HN 0.567 nan 8.310 nan 0.000 0.542 540 K N 1.873 122.232 120.400 -0.070 0.000 2.243 540 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 540 K C 0.690 176.985 176.600 -0.509 0.000 1.051 540 K CA 1.375 57.485 56.287 -0.295 0.000 0.970 540 K CB -0.105 32.155 32.500 -0.400 0.000 0.755 540 K HN 0.733 nan 8.250 nan 0.000 0.465 541 Y N -1.028 119.285 120.300 0.023 0.000 2.664 541 Y HA 0.462 5.012 4.550 -0.000 0.000 0.278 541 Y C 0.831 176.748 175.900 0.028 0.000 1.130 541 Y CA -0.050 58.063 58.100 0.022 0.000 1.260 541 Y CB 0.065 38.537 38.460 0.020 0.000 1.369 541 Y HN 0.004 nan 8.280 nan 0.000 0.499 542 A N 0.163 123.091 122.820 0.180 0.000 2.242 542 A HA 0.239 4.559 4.320 -0.000 0.000 0.304 542 A C 0.680 178.312 177.584 0.079 0.000 1.100 542 A CA -0.052 52.062 52.037 0.128 0.000 0.860 542 A CB 0.144 19.229 19.000 0.141 0.000 1.168 542 A HN 0.248 nan 8.150 nan 0.000 0.503 543 D N -0.804 119.636 120.400 0.067 0.000 2.183 543 D HA 0.057 4.697 4.640 -0.000 0.000 0.203 543 D C 0.195 176.513 176.300 0.030 0.000 0.969 543 D CA 1.558 55.575 54.000 0.028 0.000 0.842 543 D CB 0.180 40.982 40.800 0.003 0.000 0.957 543 D HN 0.405 nan 8.370 nan 0.000 0.484 544 I N 0.213 120.831 120.570 0.080 0.000 2.775 544 I HA 0.119 4.289 4.170 -0.000 0.000 0.295 544 I C -1.342 174.899 176.117 0.207 0.000 1.287 544 I CA -0.740 60.631 61.300 0.119 0.000 1.029 544 I CB 2.015 40.065 38.000 0.082 0.000 1.282 544 I HN -0.327 nan 8.210 nan 0.000 0.426 545 N N 5.269 124.090 118.700 0.200 0.000 2.525 545 N HA 0.100 4.840 4.740 -0.000 0.000 0.271 545 N C 0.372 176.056 175.510 0.290 0.000 1.194 545 N CA -0.107 53.062 53.050 0.199 0.000 0.964 545 N CB 1.444 40.008 38.487 0.129 0.000 1.126 545 N HN 0.669 nan 8.380 nan 0.000 0.452 546 Q N 1.591 121.469 119.800 0.130 0.000 2.123 546 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 546 Q C 0.182 176.045 176.000 -0.228 0.000 0.966 546 Q CA 1.084 56.767 55.803 -0.199 0.000 0.845 546 Q CB 0.184 28.809 28.738 -0.189 0.000 0.907 546 Q HN 0.738 nan 8.270 nan 0.000 0.439 547 I N -2.827 117.706 120.570 -0.062 0.000 2.934 547 I HA 0.494 4.663 4.170 -0.000 0.000 0.306 547 I C -0.556 175.570 176.117 0.015 0.000 1.110 547 I CA -1.253 60.022 61.300 -0.041 0.000 1.019 547 I CB 2.148 40.116 38.000 -0.054 0.000 1.227 547 I HN -0.195 nan 8.210 nan 0.000 0.434 548 S N 1.333 117.042 115.700 0.015 0.000 2.554 548 S HA 0.359 4.829 4.470 -0.000 0.000 0.278 548 S C 0.961 175.559 174.600 -0.004 0.000 1.242 548 S CA 0.044 58.254 58.200 0.016 0.000 1.051 548 S CB 1.134 64.338 63.200 0.007 0.000 0.986 548 S HN 0.851 nan 8.310 nan 0.000 0.502 549 S N 3.369 119.068 115.700 -0.002 0.000 2.439 549 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 549 S C 1.954 176.540 174.600 -0.024 0.000 1.029 549 S CA 0.755 58.948 58.200 -0.012 0.000 0.946 549 S CB -0.726 62.472 63.200 -0.004 0.000 0.797 549 S HN 0.844 nan 8.310 nan 0.000 0.504 550 S N 2.124 117.807 115.700 -0.029 0.000 2.325 550 S HA 0.102 4.571 4.470 -0.000 0.000 0.214 550 S C 0.857 175.410 174.600 -0.079 0.000 1.031 550 S CA 0.299 58.471 58.200 -0.047 0.000 0.972 550 S CB -1.267 61.909 63.200 -0.041 0.000 0.908 550 S HN 0.293 nan 8.310 nan 0.000 0.453 551 V N 3.309 123.155 119.914 -0.113 0.000 2.694 551 V HA 0.062 4.182 4.120 -0.000 0.000 0.306 551 V C 1.127 177.143 176.094 -0.129 0.000 1.054 551 V CA 0.508 62.693 62.300 -0.191 0.000 1.161 551 V CB 0.450 32.098 31.823 -0.292 0.000 0.916 551 V HN 0.492 nan 8.190 nan 0.000 0.490 552 K N 2.863 123.184 120.400 -0.130 0.000 2.354 552 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 552 K C 1.162 177.736 176.600 -0.043 0.000 1.038 552 K CA 0.541 56.782 56.287 -0.077 0.000 1.052 552 K CB 0.477 32.930 32.500 -0.078 0.000 0.861 552 K HN 0.765 nan 8.250 nan 0.000 0.535 553 A N 1.685 124.467 122.820 -0.063 0.000 3.052 553 A HA 0.070 4.390 4.320 -0.000 0.000 0.266 553 A C 0.949 178.576 177.584 0.071 0.000 1.855 553 A CA -0.040 52.016 52.037 0.032 0.000 1.473 553 A CB -0.594 18.443 19.000 0.062 0.000 1.038 553 A HN 0.147 nan 8.150 nan 0.000 0.619 554 S N 0.351 116.087 115.700 0.059 0.000 2.383 554 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 554 S C 2.138 176.779 174.600 0.070 0.000 1.030 554 S CA 1.864 60.096 58.200 0.054 0.000 1.002 554 S CB -0.122 63.109 63.200 0.052 0.000 0.829 554 S HN 0.746 nan 8.310 nan 0.000 0.467 555 S N 1.526 117.298 115.700 0.119 0.000 2.402 555 S HA 0.117 4.587 4.470 -0.000 0.000 0.229 555 S C 1.754 176.322 174.600 -0.053 0.000 1.021 555 S CA 0.772 59.027 58.200 0.091 0.000 0.974 555 S CB -0.334 63.057 63.200 0.318 0.000 0.800 555 S HN 0.451 nan 8.310 nan 0.000 0.484 556 I N 0.922 121.587 120.570 0.159 0.000 2.333 556 I HA -0.076 4.094 4.170 -0.000 0.000 0.246 556 I C 2.071 178.289 176.117 0.168 0.000 1.106 556 I CA 0.780 62.217 61.300 0.229 0.000 1.411 556 I CB -0.390 37.860 38.000 0.416 0.000 1.082 556 I HN 0.141 nan 8.210 nan 0.000 0.420 557 V N 1.228 121.237 119.914 0.158 0.000 2.427 557 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 557 V C 2.734 178.902 176.094 0.124 0.000 1.051 557 V CA 1.878 64.269 62.300 0.152 0.000 1.048 557 V CB -0.900 30.983 31.823 0.100 0.000 0.666 557 V HN 0.459 nan 8.190 nan 0.000 0.456 558 A N 0.041 122.885 122.820 0.039 0.000 1.902 558 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 558 A C 2.484 180.072 177.584 0.007 0.000 1.181 558 A CA 2.161 54.201 52.037 0.006 0.000 0.623 558 A CB -0.704 18.257 19.000 -0.067 0.000 0.818 558 A HN 0.531 nan 8.150 nan 0.000 0.443 559 S N 0.133 115.753 115.700 -0.133 0.000 2.370 559 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 559 S C 1.802 176.546 174.600 0.240 0.000 1.033 559 S CA 1.474 59.653 58.200 -0.036 0.000 1.011 559 S CB -0.503 62.575 63.200 -0.203 0.000 0.852 559 S HN 0.483 nan 8.310 nan 0.000 0.457 560 L N -0.101 121.242 121.223 0.200 0.000 2.131 560 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 560 L C 2.220 179.202 176.870 0.187 0.000 1.092 560 L CA 1.156 56.117 54.840 0.203 0.000 0.759 560 L CB -0.346 41.830 42.059 0.195 0.000 0.903 560 L HN 0.290 nan 8.230 nan 0.000 0.435 561 F N 0.292 120.293 119.950 0.085 0.000 2.146 561 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 561 F C 2.136 178.047 175.800 0.185 0.000 1.096 561 F CA 1.415 59.488 58.000 0.123 0.000 1.275 561 F CB -0.030 39.033 39.000 0.105 0.000 1.008 561 F HN -0.133 nan 8.300 nan 0.000 0.480 562 L N 0.383 121.751 121.223 0.241 0.000 2.056 562 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 562 L C 2.502 179.179 176.870 -0.323 0.000 1.078 562 L CA 1.655 56.521 54.840 0.043 0.000 0.749 562 L CB -0.768 41.354 42.059 0.105 0.000 0.901 562 L HN 0.109 nan 8.230 nan 0.000 0.433 563 K N 0.196 120.414 120.400 -0.303 0.000 2.211 563 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 563 K C 1.785 178.184 176.600 -0.336 0.000 1.047 563 K CA 1.088 57.132 56.287 -0.405 0.000 0.935 563 K CB 0.111 32.666 32.500 0.091 0.000 0.728 563 K HN 0.203 nan 8.250 nan 0.000 0.452 564 E N -0.361 119.635 120.200 -0.341 0.000 2.472 564 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 564 E C 0.427 176.538 176.600 -0.816 0.000 1.046 564 E CA 0.804 56.866 56.400 -0.563 0.000 0.871 564 E CB 0.068 29.314 29.700 -0.757 0.000 0.806 564 E HN 0.378 nan 8.360 nan 0.000 0.533 565 F N -0.521 119.180 119.950 -0.415 0.000 2.654 565 F HA 0.143 4.670 4.527 -0.000 0.000 0.303 565 F C 0.234 175.829 175.800 -0.341 0.000 1.099 565 F CA -0.180 57.614 58.000 -0.343 0.000 1.270 565 F CB 0.997 39.802 39.000 -0.325 0.000 1.024 565 F HN -0.320 nan 8.300 nan 0.000 0.548 566 V N 0.767 120.503 119.914 -0.296 0.000 2.409 566 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 566 V C 0.463 176.465 176.094 -0.154 0.000 1.017 566 V CA -0.556 61.602 62.300 -0.236 0.000 0.841 566 V CB 1.721 33.336 31.823 -0.346 0.000 1.003 566 V HN 0.175 nan 8.190 nan 0.000 0.426 567 Q N 2.383 122.122 119.800 -0.102 0.000 2.089 567 Q HA 0.103 4.443 4.340 -0.000 0.000 0.195 567 Q C 0.855 176.834 176.000 -0.035 0.000 0.963 567 Q CA 1.011 56.767 55.803 -0.079 0.000 0.834 567 Q CB 0.322 29.017 28.738 -0.073 0.000 0.906 567 Q HN 0.723 nan 8.270 nan 0.000 0.452 568 N N -0.612 118.078 118.700 -0.017 0.000 2.116 568 N HA 0.102 4.842 4.740 -0.000 0.000 0.230 568 N C -0.993 174.531 175.510 0.023 0.000 1.326 568 N CA 0.200 53.251 53.050 0.001 0.000 0.867 568 N CB 1.692 40.171 38.487 -0.013 0.000 1.174 568 N HN -0.022 nan 8.380 nan 0.000 0.506 569 T N 0.480 115.063 114.554 0.048 0.000 2.829 569 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 569 T C -0.018 174.785 174.700 0.172 0.000 0.999 569 T CA -0.529 61.620 62.100 0.081 0.000 0.983 569 T CB 2.433 71.350 68.868 0.080 0.000 0.968 569 T HN 0.131 nan 8.240 nan 0.000 0.446 570 A N 2.658 125.591 122.820 0.189 0.000 2.546 570 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 570 A C -0.682 177.139 177.584 0.394 0.000 1.063 570 A CA -0.051 52.157 52.037 0.284 0.000 0.757 570 A CB -0.282 18.915 19.000 0.330 0.000 0.991 570 A HN 0.893 nan 8.150 nan 0.000 0.503 571 W N 1.972 123.350 121.300 0.131 0.000 3.274 571 W HA 0.585 5.245 4.660 -0.000 0.000 0.327 571 W C -0.808 175.767 176.519 0.094 0.000 1.172 571 W CA 0.094 57.507 57.345 0.113 0.000 1.217 571 W CB 1.115 30.639 29.460 0.106 0.000 1.376 571 W HN 0.989 nan 8.180 nan 0.000 0.507 572 A N 3.715 126.077 122.820 -0.764 0.000 2.435 572 A HA 0.678 4.998 4.320 -0.000 0.000 0.304 572 A C -2.183 174.950 177.584 -0.753 0.000 1.064 572 A CA -0.717 50.834 52.037 -0.811 0.000 0.727 572 A CB 1.541 20.262 19.000 -0.465 0.000 1.284 572 A HN 0.986 nan 8.150 nan 0.000 0.415 573 H N 1.161 119.867 119.070 -0.608 0.000 2.906 573 H HA 0.638 5.194 4.556 -0.000 0.000 0.324 573 H C -1.603 173.737 175.328 0.019 0.000 0.973 573 H CA -0.535 55.378 56.048 -0.225 0.000 1.321 573 H CB 0.538 30.217 29.762 -0.138 0.000 1.535 573 H HN 0.480 nan 8.280 nan 0.000 0.518 574 I N 4.524 124.894 120.570 -0.333 0.000 2.297 574 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 574 I C -0.189 175.728 176.117 -0.333 0.000 1.033 574 I CA -0.432 60.725 61.300 -0.239 0.000 1.253 574 I CB 0.873 38.810 38.000 -0.105 0.000 1.396 574 I HN 0.617 nan 8.210 nan 0.000 0.476 575 D N 7.806 128.051 120.400 -0.259 0.000 2.359 575 D HA 0.277 4.917 4.640 -0.000 0.000 0.230 575 D C 0.481 176.742 176.300 -0.065 0.000 1.118 575 D CA -0.401 53.508 54.000 -0.151 0.000 0.844 575 D CB 1.152 42.003 40.800 0.086 0.000 1.059 575 D HN 0.555 nan 8.370 nan 0.000 0.493 576 I N 0.976 121.491 120.570 -0.092 0.000 3.914 576 I HA 0.364 4.534 4.170 -0.000 0.000 0.333 576 I C 1.585 177.660 176.117 -0.069 0.000 1.449 576 I CA -0.594 60.611 61.300 -0.159 0.000 1.135 576 I CB 0.542 38.427 38.000 -0.192 0.000 1.073 576 I HN 0.217 nan 8.210 nan 0.000 0.401 577 A N 2.015 124.843 122.820 0.013 0.000 1.958 577 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 577 A C 2.275 180.014 177.584 0.258 0.000 1.178 577 A CA 2.264 54.383 52.037 0.137 0.000 0.642 577 A CB -1.172 17.921 19.000 0.155 0.000 0.816 577 A HN 0.585 nan 8.150 nan 0.000 0.453 578 G N -1.214 107.668 108.800 0.137 0.000 2.539 578 G HA2 0.135 4.095 3.960 -0.000 0.000 0.215 578 G HA3 0.135 4.095 3.960 -0.000 0.000 0.215 578 G C 1.315 176.314 174.900 0.166 0.000 1.141 578 G CA 1.216 46.408 45.100 0.153 0.000 0.806 578 G HN 1.008 nan 8.290 nan 0.000 0.533 579 V N -2.072 117.840 119.914 -0.004 0.000 3.660 579 V HA 0.237 4.357 4.120 -0.000 0.000 0.276 579 V C 2.322 178.407 176.094 -0.016 0.000 1.317 579 V CA 1.324 63.561 62.300 -0.105 0.000 1.097 579 V CB 0.365 31.827 31.823 -0.601 0.000 0.863 579 V HN 0.234 nan 8.190 nan 0.000 0.438 580 S N -0.280 115.484 115.700 0.105 0.000 2.371 580 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 580 S C 0.686 175.460 174.600 0.289 0.000 1.029 580 S CA 0.421 58.742 58.200 0.201 0.000 0.978 580 S CB -0.198 63.119 63.200 0.196 0.000 0.833 580 S HN 0.801 nan 8.310 nan 0.000 0.466 581 W N 2.774 124.102 121.300 0.048 0.000 2.376 581 W HA 0.415 5.075 4.660 0.000 0.000 0.322 581 W C -0.494 175.758 176.519 -0.446 0.000 1.160 581 W CA -0.845 56.331 57.345 -0.281 0.000 1.218 581 W CB 0.719 29.732 29.460 -0.744 0.000 1.205 581 W HN 0.156 nan 8.180 nan 0.000 0.559 582 N N 4.985 123.189 118.700 -0.826 0.000 2.469 582 N HA 0.074 4.814 4.740 -0.000 0.000 0.239 582 N C 0.473 175.697 175.510 -0.476 0.000 1.053 582 N CA -0.098 52.662 53.050 -0.483 0.000 0.937 582 N CB -0.026 38.268 38.487 -0.321 0.000 1.163 582 N HN 0.282 nan 8.380 nan 0.000 0.509 583 F N 2.515 122.518 119.950 0.088 0.000 2.234 583 F HA -0.071 4.455 4.527 -0.000 0.000 0.299 583 F C 2.476 178.333 175.800 0.096 0.000 1.087 583 F CA 1.553 59.668 58.000 0.192 0.000 1.340 583 F CB -0.312 38.790 39.000 0.171 0.000 1.031 583 F HN 0.522 nan 8.300 nan 0.000 0.500 584 K N 0.374 120.885 120.400 0.186 0.000 2.103 584 K HA 0.248 4.568 4.320 -0.000 0.000 0.204 584 K C 2.000 178.635 176.600 0.059 0.000 1.052 584 K CA 1.266 57.622 56.287 0.116 0.000 0.945 584 K CB -1.371 31.184 32.500 0.093 0.000 0.722 584 K HN 0.320 nan 8.250 nan 0.000 0.443 585 A N -0.751 122.065 122.820 -0.007 0.000 2.267 585 A HA 0.380 4.700 4.320 -0.000 0.000 0.213 585 A C 0.909 178.434 177.584 -0.099 0.000 1.192 585 A CA 0.669 52.678 52.037 -0.046 0.000 0.851 585 A CB 0.086 19.052 19.000 -0.057 0.000 0.881 585 A HN 0.519 nan 8.150 nan 0.000 0.494 586 R N -1.081 119.344 120.500 -0.125 0.000 3.418 586 R HA -0.154 4.186 4.340 -0.000 0.000 0.274 586 R C -0.531 175.565 176.300 -0.340 0.000 1.108 586 R CA 1.355 57.437 56.100 -0.030 0.000 0.741 586 R CB -2.055 28.307 30.300 0.102 0.000 1.223 586 R HN 0.826 nan 8.270 nan 0.000 0.434 587 K N -2.225 117.546 120.400 -1.049 0.000 2.597 587 K HA 0.513 4.833 4.320 -0.000 0.000 0.282 587 K C -3.252 172.523 176.600 -1.375 0.000 0.975 587 K CA -2.256 53.356 56.287 -1.125 0.000 0.867 587 K CB 2.398 34.650 32.500 -0.415 0.000 1.465 587 K HN -0.307 nan 8.250 nan 0.000 0.417 588 P HA 0.038 nan 4.420 nan 0.000 0.267 588 P C -0.353 176.871 177.300 -0.126 0.000 1.200 588 P CA -0.237 62.679 63.100 -0.307 0.000 0.772 588 P CB 0.521 32.206 31.700 -0.026 0.000 0.855 589 K N 1.785 122.153 120.400 -0.053 0.000 2.365 589 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 589 K C 1.215 177.720 176.600 -0.158 0.000 1.042 589 K CA 0.697 56.959 56.287 -0.041 0.000 0.987 589 K CB -0.410 32.136 32.500 0.077 0.000 0.779 589 K HN 0.839 nan 8.250 nan 0.000 0.484 590 G N 2.322 111.091 108.800 -0.052 0.000 2.221 590 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 590 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 590 G C -0.100 174.773 174.900 -0.046 0.000 1.041 590 G CA -0.120 44.929 45.100 -0.084 0.000 0.807 590 G HN 0.374 nan 8.290 nan 0.000 0.502 591 F N 0.510 120.407 119.950 -0.088 0.000 2.529 591 F HA 0.411 4.938 4.527 -0.000 0.000 0.365 591 F C 1.544 177.307 175.800 -0.062 0.000 1.102 591 F CA 1.633 59.592 58.000 -0.068 0.000 1.271 591 F CB 0.705 39.692 39.000 -0.022 0.000 1.120 591 F HN 0.895 nan 8.300 nan 0.000 0.579 592 G N 3.279 111.892 108.800 -0.311 0.000 2.259 592 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 592 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 592 G C 0.754 175.581 174.900 -0.121 0.000 1.001 592 G CA 0.070 45.119 45.100 -0.084 0.000 0.627 592 G HN 0.658 nan 8.290 nan 0.000 0.501 593 V N 1.213 121.038 119.914 -0.148 0.000 2.295 593 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 593 V C 2.894 178.840 176.094 -0.247 0.000 1.049 593 V CA 2.902 65.118 62.300 -0.141 0.000 1.024 593 V CB -0.502 31.245 31.823 -0.127 0.000 0.648 593 V HN 0.511 nan 8.190 nan 0.000 0.447 594 R N -0.642 119.647 120.500 -0.353 0.000 2.073 594 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 594 R C 2.260 178.379 176.300 -0.303 0.000 1.120 594 R CA 1.411 57.191 56.100 -0.534 0.000 0.967 594 R CB -0.506 29.563 30.300 -0.385 0.000 0.862 594 R HN 0.438 nan 8.270 nan 0.000 0.436 595 L N 1.174 122.271 121.223 -0.210 0.000 2.012 595 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 595 L C 1.955 178.817 176.870 -0.014 0.000 1.073 595 L CA 1.697 56.471 54.840 -0.110 0.000 0.748 595 L CB -0.289 41.684 42.059 -0.142 0.000 0.891 595 L HN 0.107 nan 8.230 nan 0.000 0.431 596 L N -0.990 120.225 121.223 -0.014 0.000 2.046 596 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 596 L C 2.427 179.383 176.870 0.142 0.000 1.077 596 L CA 1.773 56.672 54.840 0.098 0.000 0.747 596 L CB -1.124 40.988 42.059 0.089 0.000 0.896 596 L HN 0.299 nan 8.230 nan 0.000 0.432 597 T N -1.071 113.490 114.554 0.013 0.000 2.708 597 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 597 T C 1.828 176.570 174.700 0.071 0.000 1.037 597 T CA 1.124 63.230 62.100 0.009 0.000 1.146 597 T CB -0.141 68.635 68.868 -0.154 0.000 0.865 597 T HN 0.251 nan 8.240 nan 0.000 0.435 598 E N 0.598 120.840 120.200 0.071 0.000 2.085 598 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 598 E C 1.880 178.530 176.600 0.083 0.000 0.994 598 E CA 0.824 57.294 56.400 0.117 0.000 0.801 598 E CB -0.471 29.293 29.700 0.107 0.000 0.743 598 E HN 0.542 nan 8.360 nan 0.000 0.453 599 F N 1.519 121.450 119.950 -0.033 0.000 2.069 599 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 599 F C 2.339 178.118 175.800 -0.036 0.000 1.113 599 F CA 1.936 59.901 58.000 -0.058 0.000 1.214 599 F CB -0.499 38.450 39.000 -0.085 0.000 0.978 599 F HN -0.058 nan 8.300 nan 0.000 0.474 600 V N -0.650 119.120 119.914 -0.240 0.000 2.667 600 V HA -0.122 3.998 4.120 -0.000 0.000 0.252 600 V C 2.034 178.013 176.094 -0.193 0.000 1.065 600 V CA 1.490 63.597 62.300 -0.321 0.000 1.083 600 V CB -0.701 31.063 31.823 -0.099 0.000 0.692 600 V HN 0.357 nan 8.190 nan 0.000 0.468 601 L N 1.964 123.133 121.223 -0.091 0.000 2.072 601 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 601 L C 2.873 179.703 176.870 -0.067 0.000 1.079 601 L CA 2.474 57.290 54.840 -0.041 0.000 0.752 601 L CB -1.469 40.611 42.059 0.034 0.000 0.906 601 L HN 0.651 nan 8.230 nan 0.000 0.436 602 N N -0.688 117.956 118.700 -0.092 0.000 2.182 602 N HA 0.017 4.757 4.740 -0.000 0.000 0.186 602 N C 1.077 176.514 175.510 -0.121 0.000 1.036 602 N CA 1.067 54.068 53.050 -0.081 0.000 0.850 602 N CB -1.189 37.272 38.487 -0.044 0.000 1.010 602 N HN 0.465 nan 8.380 nan 0.000 0.432 603 D N 0.000 120.263 120.400 -0.229 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.859 54.000 -0.235 0.000 0.868 603 D CB 0.000 40.574 40.800 -0.377 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683