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 3kr4_1_L DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKQVSE 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 LTEFVLNDAL 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 0.000 174.638 174.600 0.063 0.000 1.055 86 S CA 0.000 58.241 58.200 0.069 0.000 1.107 86 S CB 0.000 63.242 63.200 0.070 0.000 0.593 87 E N 1.261 121.496 120.200 0.058 0.000 2.324 87 E HA 0.555 4.905 4.350 -0.000 0.000 0.271 87 E C -0.027 176.615 176.600 0.071 0.000 1.028 87 E CA -0.386 56.047 56.400 0.055 0.000 0.890 87 E CB 0.383 30.109 29.700 0.044 0.000 1.004 87 E HN 0.429 nan 8.360 nan 0.000 0.431 88 V N 6.176 126.135 119.914 0.075 0.000 2.470 88 V HA 0.255 4.375 4.120 -0.000 0.000 0.276 88 V C -1.674 174.487 176.094 0.112 0.000 1.040 88 V CA -1.140 61.228 62.300 0.113 0.000 1.008 88 V CB 0.840 32.718 31.823 0.091 0.000 0.990 88 V HN 0.820 nan 8.190 nan 0.000 0.477 89 P HA 0.286 nan 4.420 nan 0.000 0.272 89 P C -0.889 176.440 177.300 0.049 0.000 1.223 89 P CA -0.371 62.756 63.100 0.044 0.000 0.784 89 P CB 0.783 32.461 31.700 -0.037 0.000 0.923 90 Q N 0.193 119.994 119.800 0.001 0.000 2.413 90 Q HA 0.345 4.685 4.340 -0.000 0.000 0.276 90 Q C 0.558 176.534 176.000 -0.040 0.000 1.099 90 Q CA -0.991 54.808 55.803 -0.006 0.000 0.814 90 Q CB 2.335 31.070 28.738 -0.005 0.000 1.379 90 Q HN 0.047 nan 8.270 nan 0.000 0.436 91 V N 0.268 120.154 119.914 -0.046 0.000 2.575 91 V HA 0.027 4.147 4.120 -0.000 0.000 0.242 91 V C 0.634 176.706 176.094 -0.036 0.000 1.045 91 V CA 0.625 62.894 62.300 -0.052 0.000 1.065 91 V CB 0.574 32.363 31.823 -0.058 0.000 0.717 91 V HN 0.637 nan 8.190 nan 0.000 0.467 92 V N -2.209 117.686 119.914 -0.031 0.000 3.046 92 V HA 0.567 4.687 4.120 -0.000 0.000 0.316 92 V C 1.190 177.271 176.094 -0.023 0.000 1.104 92 V CA 0.099 62.384 62.300 -0.025 0.000 1.006 92 V CB 1.378 33.186 31.823 -0.025 0.000 1.058 92 V HN 0.247 nan 8.190 nan 0.000 0.440 93 S N 1.213 116.903 115.700 -0.017 0.000 2.469 93 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 93 S C 1.386 175.976 174.600 -0.017 0.000 0.998 93 S CA 1.399 59.591 58.200 -0.013 0.000 0.957 93 S CB -0.811 62.385 63.200 -0.008 0.000 0.764 93 S HN 0.734 nan 8.310 nan 0.000 0.514 94 L N 0.915 122.125 121.223 -0.021 0.000 2.478 94 L HA 0.155 4.495 4.340 -0.000 0.000 0.223 94 L C 0.073 176.909 176.870 -0.056 0.000 1.140 94 L CA 0.103 54.927 54.840 -0.027 0.000 0.842 94 L CB -0.617 41.431 42.059 -0.018 0.000 0.953 94 L HN 0.169 nan 8.230 nan 0.000 0.452 95 D N 1.726 122.090 120.400 -0.061 0.000 2.417 95 D HA 0.138 4.778 4.640 -0.000 0.000 0.250 95 D C -2.063 174.160 176.300 -0.128 0.000 1.166 95 D CA -1.053 52.889 54.000 -0.097 0.000 0.881 95 D CB 0.832 41.602 40.800 -0.049 0.000 1.164 95 D HN -0.030 nan 8.370 nan 0.000 0.467 96 P HA 0.075 nan 4.420 nan 0.000 0.272 96 P C 0.577 177.795 177.300 -0.136 0.000 1.223 96 P CA -0.115 62.812 63.100 -0.288 0.000 0.784 96 P CB 0.535 31.740 31.700 -0.825 0.000 0.923 97 T N -3.191 111.337 114.554 -0.044 0.000 3.091 97 T HA 0.361 4.711 4.350 -0.000 0.000 0.277 97 T C 0.211 174.930 174.700 0.033 0.000 0.996 97 T CA -0.196 61.906 62.100 0.004 0.000 0.897 97 T CB -0.456 68.423 68.868 0.019 0.000 1.109 97 T HN 0.512 nan 8.240 nan 0.000 0.534 98 S N 0.402 116.138 115.700 0.060 0.000 2.588 98 S HA 0.665 5.135 4.470 -0.000 0.000 0.269 98 S C -1.184 173.522 174.600 0.177 0.000 1.157 98 S CA -1.209 57.047 58.200 0.093 0.000 0.824 98 S CB 0.688 63.939 63.200 0.085 0.000 1.126 98 S HN 0.281 nan 8.310 nan 0.000 0.464 99 I N 2.713 123.371 120.570 0.147 0.000 2.352 99 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 99 I C -2.004 174.164 176.117 0.086 0.000 1.036 99 I CA -1.912 59.489 61.300 0.167 0.000 1.336 99 I CB 0.765 38.809 38.000 0.073 0.000 1.407 99 I HN 0.496 nan 8.210 nan 0.000 0.497 100 P HA 0.292 nan 4.420 nan 0.000 0.275 100 P C -0.835 176.371 177.300 -0.155 0.000 1.227 100 P CA -0.018 63.028 63.100 -0.090 0.000 0.781 100 P CB 1.259 32.814 31.700 -0.241 0.000 0.906 101 I N 2.027 122.511 120.570 -0.143 0.000 2.548 101 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 101 I C 0.081 176.051 176.117 -0.245 0.000 1.103 101 I CA -0.708 60.447 61.300 -0.242 0.000 1.049 101 I CB 1.949 39.760 38.000 -0.317 0.000 1.232 101 I HN 0.353 nan 8.210 nan 0.000 0.429 102 E N 5.465 125.566 120.200 -0.165 0.000 2.152 102 E HA 0.258 4.608 4.350 -0.000 0.000 0.285 102 E C -0.435 176.174 176.600 0.015 0.000 1.043 102 E CA -0.121 56.264 56.400 -0.025 0.000 0.839 102 E CB 1.173 30.925 29.700 0.087 0.000 1.069 102 E HN 0.421 nan 8.360 nan 0.000 0.399 103 Y N 1.169 121.518 120.300 0.081 0.000 2.353 103 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 103 Y C 1.163 176.822 175.900 -0.401 0.000 1.135 103 Y CA -0.024 57.980 58.100 -0.160 0.000 1.176 103 Y CB 0.393 38.722 38.460 -0.218 0.000 1.124 103 Y HN 0.375 nan 8.280 nan 0.000 0.537 104 N N 1.340 120.002 118.700 -0.063 0.000 2.521 104 N HA 0.079 4.819 4.740 -0.000 0.000 0.236 104 N C -0.607 174.891 175.510 -0.019 0.000 1.067 104 N CA -0.036 52.923 53.050 -0.151 0.000 0.939 104 N CB 0.232 38.643 38.487 -0.127 0.000 1.201 104 N HN 0.223 nan 8.380 nan 0.000 0.511 105 T N 0.705 115.340 114.554 0.135 0.000 2.912 105 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 105 T C -1.712 172.906 174.700 -0.136 0.000 0.989 105 T CA -1.749 60.368 62.100 0.029 0.000 0.995 105 T CB 1.653 70.581 68.868 0.100 0.000 1.077 105 T HN 0.083 nan 8.240 nan 0.000 0.531 106 P HA -0.046 nan 4.420 nan 0.000 0.218 106 P C 1.692 178.680 177.300 -0.519 0.000 1.148 106 P CA 0.521 63.280 63.100 -0.569 0.000 0.822 106 P CB -0.170 30.759 31.700 -1.285 0.000 0.784 107 I N -0.593 119.610 120.570 -0.611 0.000 2.151 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 107 I C 2.011 177.752 176.117 -0.627 0.000 1.080 107 I CA 1.771 62.643 61.300 -0.713 0.000 1.339 107 I CB -2.164 35.169 38.000 -1.111 0.000 1.039 107 I HN 0.166 nan 8.210 nan 0.000 0.409 108 H N 0.608 119.496 119.070 -0.303 0.000 2.518 108 H HA -0.109 4.447 4.556 -0.000 0.000 0.292 108 H C 1.282 176.487 175.328 -0.205 0.000 1.068 108 H CA 1.166 57.084 56.048 -0.217 0.000 1.275 108 H CB -0.093 29.577 29.762 -0.153 0.000 1.375 108 H HN 0.378 nan 8.280 nan 0.000 0.563 109 D N 0.077 120.391 120.400 -0.143 0.000 2.339 109 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 109 D C 0.238 176.434 176.300 -0.172 0.000 1.050 109 D CA 0.208 54.126 54.000 -0.136 0.000 0.856 109 D CB 0.447 41.170 40.800 -0.128 0.000 0.922 109 D HN 0.372 nan 8.370 nan 0.000 0.518 110 I N 1.803 122.243 120.570 -0.217 0.000 2.396 110 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 110 I C 0.549 176.575 176.117 -0.152 0.000 1.056 110 I CA -0.137 61.050 61.300 -0.188 0.000 1.365 110 I CB 0.592 38.481 38.000 -0.185 0.000 1.407 110 I HN -0.465 nan 8.210 nan 0.000 0.509 111 K N 5.945 126.254 120.400 -0.153 0.000 2.276 111 K HA 0.456 4.776 4.320 -0.000 0.000 0.285 111 K C -0.855 175.764 176.600 0.032 0.000 1.062 111 K CA -0.478 55.774 56.287 -0.059 0.000 0.918 111 K CB 1.502 33.975 32.500 -0.045 0.000 1.055 111 K HN 0.339 nan 8.250 nan 0.000 0.477 112 V N 3.963 123.899 119.914 0.037 0.000 2.417 112 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 112 V C -0.315 175.776 176.094 -0.006 0.000 1.024 112 V CA -0.905 61.430 62.300 0.058 0.000 0.861 112 V CB 1.459 33.348 31.823 0.110 0.000 0.985 112 V HN 0.670 nan 8.190 nan 0.000 0.436 113 Q N 3.287 123.033 119.800 -0.090 0.000 2.337 113 Q HA 0.612 4.952 4.340 -0.000 0.000 0.270 113 Q C -1.264 174.393 176.000 -0.572 0.000 1.043 113 Q CA -0.631 54.965 55.803 -0.346 0.000 0.794 113 Q CB 2.974 31.423 28.738 -0.481 0.000 1.281 113 Q HN 0.533 nan 8.270 nan 0.000 0.446 114 V N 3.390 122.980 119.914 -0.541 0.000 2.417 114 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 114 V C -0.935 174.814 176.094 -0.575 0.000 1.024 114 V CA -0.574 61.450 62.300 -0.459 0.000 0.861 114 V CB 0.568 32.275 31.823 -0.195 0.000 0.985 114 V HN 0.623 nan 8.190 nan 0.000 0.436 115 Y N 1.098 121.209 120.300 -0.315 0.000 2.524 115 Y HA 0.430 4.980 4.550 -0.000 0.000 0.344 115 Y C 0.387 176.164 175.900 -0.206 0.000 1.012 115 Y CA -1.126 56.769 58.100 -0.342 0.000 1.068 115 Y CB 1.590 39.593 38.460 -0.761 0.000 1.249 115 Y HN 0.488 nan 8.280 nan 0.000 0.468 116 D N 1.941 122.412 120.400 0.119 0.000 2.351 116 D HA 0.062 4.701 4.640 -0.000 0.000 0.251 116 D C 0.852 177.295 176.300 0.237 0.000 1.137 116 D CA 0.444 54.518 54.000 0.123 0.000 0.879 116 D CB 1.505 42.362 40.800 0.095 0.000 1.181 116 D HN 0.654 nan 8.370 nan 0.000 0.448 117 I N 3.434 124.135 120.570 0.218 0.000 2.567 117 I HA -0.304 3.866 4.170 -0.000 0.000 0.257 117 I C 2.598 178.811 176.117 0.160 0.000 1.184 117 I CA 1.420 62.868 61.300 0.246 0.000 1.451 117 I CB 0.191 38.297 38.000 0.176 0.000 1.089 117 I HN 0.397 nan 8.210 nan 0.000 0.441 118 K N 0.553 121.025 120.400 0.121 0.000 2.152 118 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 118 K C 2.008 178.655 176.600 0.079 0.000 1.048 118 K CA 1.425 57.761 56.287 0.083 0.000 0.933 118 K CB -1.937 30.602 32.500 0.064 0.000 0.721 118 K HN 0.598 nan 8.250 nan 0.000 0.447 119 G N -0.250 108.615 108.800 0.107 0.000 2.509 119 G HA2 0.354 4.314 3.960 -0.000 0.000 0.218 119 G HA3 0.354 4.314 3.960 -0.000 0.000 0.218 119 G C 1.099 176.035 174.900 0.061 0.000 1.124 119 G CA 0.891 46.043 45.100 0.087 0.000 0.776 119 G HN 1.571 nan 8.290 nan 0.000 0.547 120 G N -2.111 106.722 108.800 0.055 0.000 2.746 120 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.685 120 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.685 120 G C -0.379 174.448 174.900 -0.121 0.000 1.350 120 G CA -0.533 44.558 45.100 -0.015 0.000 0.837 120 G HN 0.797 nan 8.290 nan 0.000 0.564 121 C N 0.901 120.028 119.300 -0.289 0.000 2.355 121 C HA 0.682 5.142 4.460 -0.000 0.000 0.332 121 C C 0.236 175.057 174.990 -0.281 0.000 1.255 121 C CA -1.294 57.328 59.018 -0.661 0.000 1.792 121 C CB 0.916 28.146 27.740 -0.849 0.000 2.300 121 C HN 0.716 nan 8.230 nan 0.000 0.515 122 N N 1.301 119.889 118.700 -0.186 0.000 2.444 122 N HA 0.466 5.206 4.740 -0.000 0.000 0.271 122 N C -0.783 174.697 175.510 -0.050 0.000 1.069 122 N CA -0.185 52.825 53.050 -0.068 0.000 0.965 122 N CB 1.198 39.666 38.487 -0.032 0.000 1.092 122 N HN 0.473 nan 8.380 nan 0.000 0.476 123 V N 2.427 122.325 119.914 -0.027 0.000 2.305 123 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 123 V C 0.525 176.621 176.094 0.004 0.000 1.020 123 V CA -0.316 61.978 62.300 -0.009 0.000 0.811 123 V CB 0.926 32.757 31.823 0.013 0.000 1.031 123 V HN 0.711 nan 8.190 nan 0.000 0.439 124 E N 2.695 122.898 120.200 0.004 0.000 2.505 124 E HA 0.194 4.544 4.350 -0.000 0.000 0.212 124 E C 0.184 176.790 176.600 0.010 0.000 0.825 124 E CA 0.023 56.429 56.400 0.009 0.000 1.333 124 E CB 1.183 30.886 29.700 0.005 0.000 1.319 124 E HN 0.884 nan 8.360 nan 0.000 0.658 125 E N -0.261 119.940 120.200 0.003 0.000 2.412 125 E HA 0.541 4.891 4.350 -0.000 0.000 0.279 125 E C 0.323 176.922 176.600 -0.001 0.000 0.984 125 E CA -0.770 55.633 56.400 0.005 0.000 0.788 125 E CB 1.873 31.573 29.700 0.000 0.000 1.277 125 E HN 0.089 nan 8.360 nan 0.000 0.455 126 G N 0.557 109.359 108.800 0.004 0.000 2.569 126 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.259 126 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.259 126 G C -0.928 173.938 174.900 -0.055 0.000 1.263 126 G CA 0.117 45.214 45.100 -0.004 0.000 0.928 126 G HN 0.849 nan 8.290 nan 0.000 0.572 127 L N -0.007 121.171 121.223 -0.075 0.000 2.322 127 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 127 L C 0.197 177.005 176.870 -0.104 0.000 1.014 127 L CA -0.119 54.642 54.840 -0.131 0.000 0.815 127 L CB 2.258 44.207 42.059 -0.183 0.000 1.247 127 L HN 0.762 nan 8.230 nan 0.000 0.421 128 T N 6.389 120.883 114.554 -0.100 0.000 2.786 128 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 128 T C -0.568 174.057 174.700 -0.125 0.000 0.992 128 T CA -0.247 61.775 62.100 -0.130 0.000 0.954 128 T CB 0.833 69.618 68.868 -0.139 0.000 0.934 128 T HN 0.309 nan 8.240 nan 0.000 0.440 129 I N 3.777 124.232 120.570 -0.192 0.000 2.406 129 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 129 I C -0.595 175.387 176.117 -0.224 0.000 0.999 129 I CA -1.197 60.034 61.300 -0.115 0.000 1.124 129 I CB 1.157 39.083 38.000 -0.124 0.000 1.289 129 I HN 0.551 nan 8.210 nan 0.000 0.441 130 F N 5.783 125.738 119.950 0.008 0.000 2.404 130 F HA 0.423 4.950 4.527 -0.000 0.000 0.345 130 F C 0.396 176.180 175.800 -0.025 0.000 1.110 130 F CA -0.532 57.464 58.000 -0.006 0.000 1.130 130 F CB 0.980 40.003 39.000 0.039 0.000 1.129 130 F HN 0.134 nan 8.300 nan 0.000 0.500 131 L N 5.278 126.513 121.223 0.020 0.000 2.255 131 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 131 L C -0.532 176.372 176.870 0.057 0.000 1.046 131 L CA -0.872 53.938 54.840 -0.050 0.000 0.816 131 L CB 0.655 42.509 42.059 -0.342 0.000 1.197 131 L HN 0.431 nan 8.230 nan 0.000 0.427 132 V N 0.598 120.585 119.914 0.122 0.000 2.735 132 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 132 V C -0.702 175.444 176.094 0.086 0.000 1.061 132 V CA -0.628 61.733 62.300 0.101 0.000 0.913 132 V CB 1.868 33.736 31.823 0.074 0.000 1.005 132 V HN 0.821 nan 8.190 nan 0.000 0.428 133 N N 1.998 120.732 118.700 0.056 0.000 2.653 133 N HA 0.566 5.306 4.740 -0.000 0.000 0.294 133 N C -1.148 174.377 175.510 0.026 0.000 1.305 133 N CA -0.790 52.291 53.050 0.051 0.000 0.827 133 N CB 1.794 40.314 38.487 0.055 0.000 1.415 133 N HN 0.714 nan 8.380 nan 0.000 0.546 134 N N -0.723 117.992 118.700 0.025 0.000 2.653 134 N HA 0.390 5.130 4.740 -0.000 0.000 0.261 134 N C -2.449 173.071 175.510 0.017 0.000 1.216 134 N CA -1.435 51.622 53.050 0.011 0.000 0.784 134 N CB 1.509 39.996 38.487 0.000 0.000 1.327 134 N HN 0.321 nan 8.380 nan 0.000 0.539 135 P HA 0.056 nan 4.420 nan 0.000 0.219 135 P C 1.284 178.592 177.300 0.014 0.000 1.150 135 P CA 0.808 63.920 63.100 0.020 0.000 0.814 135 P CB 0.252 31.965 31.700 0.021 0.000 0.787 136 G N -1.015 107.789 108.800 0.007 0.000 2.471 136 G HA2 0.050 4.010 3.960 -0.000 0.000 0.219 136 G HA3 0.050 4.010 3.960 -0.000 0.000 0.219 136 G C 0.575 175.476 174.900 0.003 0.000 1.125 136 G CA 0.858 45.960 45.100 0.003 0.000 0.775 136 G HN 0.550 nan 8.290 nan 0.000 0.548 137 K N -0.203 120.200 120.400 0.004 0.000 2.588 137 K HA 0.743 5.063 4.320 -0.000 0.000 0.250 137 K C -0.461 176.146 176.600 0.012 0.000 0.972 137 K CA 0.120 56.410 56.287 0.005 0.000 0.821 137 K CB 0.080 32.579 32.500 -0.002 0.000 1.249 137 K HN 0.671 nan 8.250 nan 0.000 0.442 138 E N 2.202 122.411 120.200 0.015 0.000 2.493 138 E HA 0.276 4.626 4.350 -0.000 0.000 0.255 138 E C 0.304 176.919 176.600 0.024 0.000 0.999 138 E CA 0.365 56.778 56.400 0.022 0.000 0.934 138 E CB -0.466 29.247 29.700 0.021 0.000 0.940 138 E HN 0.957 nan 8.360 nan 0.000 0.473 139 N N 0.630 119.350 118.700 0.033 0.000 2.735 139 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 139 N C 0.580 176.107 175.510 0.028 0.000 1.083 139 N CA 1.209 54.283 53.050 0.040 0.000 0.703 139 N CB -1.733 36.780 38.487 0.043 0.000 1.005 139 N HN 1.059 nan 8.380 nan 0.000 0.550 140 G N 0.103 108.913 108.800 0.015 0.000 2.683 140 G HA2 0.382 4.342 3.960 -0.000 0.000 0.260 140 G HA3 0.382 4.342 3.960 -0.000 0.000 0.260 140 G C -2.116 172.774 174.900 -0.015 0.000 1.238 140 G CA -0.667 44.431 45.100 -0.003 0.000 0.934 140 G HN 0.111 nan 8.290 nan 0.000 0.534 141 P HA 0.132 nan 4.420 nan 0.000 0.272 141 P C -0.121 177.119 177.300 -0.099 0.000 1.223 141 P CA -0.281 62.777 63.100 -0.071 0.000 0.784 141 P CB 0.946 32.594 31.700 -0.087 0.000 0.923 142 V N 1.136 120.955 119.914 -0.160 0.000 2.555 142 V HA 0.420 4.539 4.120 -0.000 0.000 0.286 142 V C 0.963 176.941 176.094 -0.193 0.000 1.044 142 V CA 0.386 62.542 62.300 -0.241 0.000 1.026 142 V CB -0.122 31.405 31.823 -0.493 0.000 0.981 142 V HN 0.774 nan 8.190 nan 0.000 0.480 143 K N 4.818 125.120 120.400 -0.164 0.000 2.471 143 K HA 0.762 5.082 4.320 -0.000 0.000 0.252 143 K C -1.103 175.396 176.600 -0.170 0.000 0.938 143 K CA -0.577 55.617 56.287 -0.156 0.000 0.796 143 K CB 1.497 33.930 32.500 -0.111 0.000 1.161 143 K HN 0.582 nan 8.250 nan 0.000 0.425 144 I N 1.900 122.334 120.570 -0.227 0.000 2.315 144 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 144 I C 1.626 177.623 176.117 -0.200 0.000 1.006 144 I CA -0.040 61.086 61.300 -0.290 0.000 1.265 144 I CB 2.067 39.723 38.000 -0.574 0.000 1.387 144 I HN 0.802 nan 8.210 nan 0.000 0.475 145 S N 2.945 118.575 115.700 -0.118 0.000 2.362 145 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 145 S C 1.020 175.604 174.600 -0.026 0.000 1.032 145 S CA 0.493 58.663 58.200 -0.049 0.000 0.973 145 S CB 0.191 63.391 63.200 -0.000 0.000 0.849 145 S HN 0.679 nan 8.310 nan 0.000 0.465 146 S N 1.966 117.677 115.700 0.018 0.000 2.585 146 S HA 0.487 4.957 4.470 -0.000 0.000 0.273 146 S C 0.050 174.665 174.600 0.025 0.000 1.339 146 S CA -0.371 57.867 58.200 0.064 0.000 1.028 146 S CB 0.961 64.267 63.200 0.178 0.000 0.906 146 S HN 0.682 nan 8.310 nan 0.000 0.528 147 K N 1.002 121.413 120.400 0.018 0.000 2.322 147 K HA 0.541 4.861 4.320 -0.000 0.000 0.283 147 K C -0.169 176.433 176.600 0.004 0.000 1.042 147 K CA -0.583 55.706 56.287 0.003 0.000 0.958 147 K CB 0.126 32.626 32.500 -0.000 0.000 0.984 147 K HN 0.883 nan 8.250 nan 0.000 0.473 148 V N -0.137 119.785 119.914 0.013 0.000 2.555 148 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 148 V C -0.324 175.772 176.094 0.003 0.000 1.038 148 V CA -1.013 61.295 62.300 0.014 0.000 0.887 148 V CB 1.967 33.842 31.823 0.086 0.000 0.991 148 V HN 0.741 nan 8.190 nan 0.000 0.434 149 N N 3.530 122.223 118.700 -0.012 0.000 2.466 149 N HA 0.231 4.971 4.740 -0.000 0.000 0.251 149 N C -0.490 175.024 175.510 0.006 0.000 1.164 149 N CA 0.266 53.313 53.050 -0.006 0.000 0.888 149 N CB -0.135 38.344 38.487 -0.014 0.000 1.177 149 N HN 0.921 nan 8.380 nan 0.000 0.498 150 D N -0.257 120.153 120.400 0.017 0.000 2.788 150 D HA 0.200 4.840 4.640 -0.000 0.000 0.247 150 D C 0.705 177.026 176.300 0.035 0.000 1.236 150 D CA -0.233 53.783 54.000 0.028 0.000 0.898 150 D CB 1.416 42.237 40.800 0.034 0.000 1.401 150 D HN 0.058 nan 8.370 nan 0.000 0.549 151 K N 2.842 123.261 120.400 0.032 0.000 2.057 151 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 151 K C 1.794 178.421 176.600 0.044 0.000 1.050 151 K CA 1.364 57.669 56.287 0.031 0.000 0.935 151 K CB -0.625 31.890 32.500 0.024 0.000 0.715 151 K HN 0.496 nan 8.250 nan 0.000 0.439 152 Q N 0.390 120.222 119.800 0.054 0.000 2.050 152 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 152 Q C 2.316 178.373 176.000 0.094 0.000 0.980 152 Q CA 1.666 57.510 55.803 0.070 0.000 0.840 152 Q CB -0.901 27.882 28.738 0.075 0.000 0.898 152 Q HN 0.396 nan 8.270 nan 0.000 0.424 153 V N 1.203 121.172 119.914 0.093 0.000 2.358 153 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 153 V C 2.365 178.556 176.094 0.161 0.000 1.047 153 V CA 1.774 64.160 62.300 0.144 0.000 1.035 153 V CB -0.742 31.152 31.823 0.119 0.000 0.658 153 V HN 0.274 nan 8.190 nan 0.000 0.452 154 S N -0.664 115.088 115.700 0.086 0.000 2.374 154 S HA -0.244 4.226 4.470 -0.000 0.000 0.227 154 S C 2.022 176.636 174.600 0.023 0.000 1.037 154 S CA 1.478 59.700 58.200 0.037 0.000 1.024 154 S CB -0.330 62.880 63.200 0.017 0.000 0.861 154 S HN 0.576 nan 8.310 nan 0.000 0.456 155 E N 0.890 121.119 120.200 0.048 0.000 2.023 155 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 155 E C 1.764 178.391 176.600 0.044 0.000 1.003 155 E CA 1.085 57.507 56.400 0.037 0.000 0.809 155 E CB -0.500 29.233 29.700 0.055 0.000 0.755 155 E HN 0.508 nan 8.360 nan 0.000 0.449 156 F N 1.341 121.261 119.950 -0.050 0.000 2.115 156 F HA -0.209 4.317 4.527 -0.000 0.000 0.300 156 F C 2.085 177.837 175.800 -0.080 0.000 1.092 156 F CA 1.379 59.336 58.000 -0.073 0.000 1.245 156 F CB -0.326 38.639 39.000 -0.059 0.000 0.995 156 F HN -0.003 nan 8.300 nan 0.000 0.481 157 L N 0.355 121.480 121.223 -0.163 0.000 2.610 157 L HA -0.031 4.309 4.340 -0.000 0.000 0.232 157 L C 0.922 177.624 176.870 -0.280 0.000 1.149 157 L CA 0.124 54.779 54.840 -0.307 0.000 0.872 157 L CB -0.797 41.143 42.059 -0.199 0.000 0.992 157 L HN -0.054 nan 8.230 nan 0.000 0.447 158 K N 0.886 121.153 120.400 -0.222 0.000 2.530 158 K HA -0.141 4.179 4.320 -0.000 0.000 0.280 158 K C 0.627 177.105 176.600 -0.203 0.000 1.004 158 K CA -0.124 56.056 56.287 -0.178 0.000 1.071 158 K CB 0.683 33.095 32.500 -0.146 0.000 0.876 158 K HN 0.014 nan 8.250 nan 0.000 0.487 159 D N 2.377 122.679 120.400 -0.164 0.000 2.149 159 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 159 D C 1.527 177.728 176.300 -0.165 0.000 1.001 159 D CA 1.378 55.284 54.000 -0.157 0.000 0.849 159 D CB 0.163 40.891 40.800 -0.120 0.000 0.939 159 D HN 0.600 nan 8.370 nan 0.000 0.449 160 E N 0.067 120.176 120.200 -0.151 0.000 2.110 160 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 160 E C 1.855 178.334 176.600 -0.202 0.000 0.988 160 E CA 0.705 57.014 56.400 -0.152 0.000 0.804 160 E CB -0.071 29.557 29.700 -0.121 0.000 0.745 160 E HN 0.342 nan 8.360 nan 0.000 0.458 161 N N -0.708 117.851 118.700 -0.235 0.000 2.250 161 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 161 N C 1.819 177.101 175.510 -0.381 0.000 1.017 161 N CA 0.478 53.344 53.050 -0.307 0.000 0.866 161 N CB 0.122 38.412 38.487 -0.327 0.000 0.985 161 N HN 0.102 nan 8.380 nan 0.000 0.429 162 M N 1.439 120.858 119.600 -0.301 0.000 2.319 162 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 162 M C 1.778 177.945 176.300 -0.222 0.000 1.068 162 M CA 1.007 56.191 55.300 -0.194 0.000 1.118 162 M CB -0.890 31.571 32.600 -0.232 0.000 1.395 162 M HN 0.329 nan 8.290 nan 0.000 0.435 163 E N 0.812 120.859 120.200 -0.256 0.000 2.338 163 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 163 E C 1.654 178.096 176.600 -0.263 0.000 1.007 163 E CA 1.339 57.611 56.400 -0.213 0.000 0.849 163 E CB -0.437 29.162 29.700 -0.168 0.000 0.774 163 E HN 0.423 nan 8.360 nan 0.000 0.506 164 K N 0.573 120.697 120.400 -0.460 0.000 2.504 164 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 164 K C 0.071 176.368 176.600 -0.505 0.000 1.036 164 K CA 0.363 56.342 56.287 -0.514 0.000 0.984 164 K CB -1.199 30.927 32.500 -0.623 0.000 0.788 164 K HN 0.295 nan 8.250 nan 0.000 0.488 165 F N 1.445 121.358 119.950 -0.060 0.000 2.483 165 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 165 F C 0.488 176.230 175.800 -0.097 0.000 1.064 165 F CA -1.291 56.690 58.000 -0.032 0.000 0.986 165 F CB 1.437 40.394 39.000 -0.073 0.000 1.218 165 F HN 0.293 nan 8.300 nan 0.000 0.484 166 N N -1.151 117.676 118.700 0.211 0.000 2.577 166 N HA 0.481 5.221 4.740 -0.000 0.000 0.285 166 N C -1.040 174.569 175.510 0.165 0.000 1.309 166 N CA -0.855 52.261 53.050 0.109 0.000 0.798 166 N CB 1.829 40.376 38.487 0.101 0.000 1.463 166 N HN 0.369 nan 8.380 nan 0.000 0.518 167 V N -0.715 119.268 119.914 0.115 0.000 3.621 167 V HA 0.175 4.295 4.120 -0.000 0.000 0.285 167 V C 0.539 176.719 176.094 0.144 0.000 1.346 167 V CA -0.124 62.259 62.300 0.138 0.000 1.104 167 V CB -1.118 30.739 31.823 0.057 0.000 0.913 167 V HN 0.780 nan 8.190 nan 0.000 0.432 168 K N 1.347 121.825 120.400 0.129 0.000 2.511 168 K HA -0.102 4.218 4.320 -0.000 0.000 0.277 168 K C -0.069 176.589 176.600 0.097 0.000 1.025 168 K CA -0.093 56.254 56.287 0.099 0.000 1.112 168 K CB 0.162 32.715 32.500 0.089 0.000 0.859 168 K HN 0.267 nan 8.250 nan 0.000 0.485 169 L N 5.509 126.778 121.223 0.077 0.000 2.667 169 L HA -0.018 4.322 4.340 -0.000 0.000 0.278 169 L C 1.219 178.121 176.870 0.054 0.000 1.217 169 L CA 2.260 57.142 54.840 0.069 0.000 0.935 169 L CB -0.073 42.024 42.059 0.064 0.000 1.193 169 L HN 0.990 nan 8.230 nan 0.000 0.493 170 G N 1.866 110.689 108.800 0.040 0.000 2.217 170 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 170 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 170 G C 0.519 175.404 174.900 -0.025 0.000 0.990 170 G CA 0.215 45.318 45.100 0.006 0.000 0.627 170 G HN 0.787 nan 8.290 nan 0.000 0.522 171 T N 1.520 116.076 114.554 0.004 0.000 2.919 171 T HA 0.540 4.890 4.350 -0.000 0.000 0.302 171 T C 0.476 175.035 174.700 -0.234 0.000 1.031 171 T CA 0.899 62.987 62.100 -0.020 0.000 1.127 171 T CB 1.455 70.387 68.868 0.107 0.000 0.952 171 T HN 1.527 nan 8.240 nan 0.000 0.540 172 S N 1.762 117.266 115.700 -0.327 0.000 2.579 172 S HA 0.827 5.297 4.470 -0.000 0.000 0.272 172 S C -1.509 172.835 174.600 -0.427 0.000 1.141 172 S CA -1.101 56.714 58.200 -0.643 0.000 0.843 172 S CB 2.254 65.216 63.200 -0.396 0.000 1.122 172 S HN 0.469 nan 8.310 nan 0.000 0.468 173 K N 0.953 121.064 120.400 -0.483 0.000 2.527 173 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 173 K C -1.713 174.862 176.600 -0.041 0.000 0.937 173 K CA -0.502 55.646 56.287 -0.230 0.000 0.826 173 K CB 1.472 33.789 32.500 -0.305 0.000 1.359 173 K HN 0.963 nan 8.250 nan 0.000 0.434 174 H N 0.536 119.462 119.070 -0.241 0.000 3.079 174 H HA 0.542 5.098 4.556 -0.000 0.000 0.356 174 H C -1.507 173.643 175.328 -0.297 0.000 1.221 174 H CA -0.691 55.289 56.048 -0.115 0.000 1.185 174 H CB 0.600 30.256 29.762 -0.177 0.000 1.882 174 H HN 0.345 nan 8.280 nan 0.000 0.543 175 F N 1.222 121.032 119.950 -0.233 0.000 2.565 175 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 175 F C -0.691 174.888 175.800 -0.368 0.000 1.091 175 F CA -0.814 57.025 58.000 -0.267 0.000 0.915 175 F CB 1.645 40.485 39.000 -0.267 0.000 1.208 175 F HN 0.395 nan 8.300 nan 0.000 0.453 176 Y N 4.148 124.409 120.300 -0.065 0.000 2.304 176 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 176 Y C 0.501 176.297 175.900 -0.173 0.000 1.123 176 Y CA -0.470 57.547 58.100 -0.137 0.000 1.218 176 Y CB 1.054 39.420 38.460 -0.156 0.000 1.207 176 Y HN 0.517 nan 8.280 nan 0.000 0.495 177 M N 0.826 120.345 119.600 -0.134 0.000 2.924 177 M HA 0.613 5.093 4.480 -0.000 0.000 0.271 177 M C -2.153 173.974 176.300 -0.289 0.000 1.280 177 M CA -0.900 54.307 55.300 -0.155 0.000 0.813 177 M CB 2.128 34.635 32.600 -0.155 0.000 1.658 177 M HN 0.316 nan 8.290 nan 0.000 0.467 178 F N 2.549 122.511 119.950 0.019 0.000 2.436 178 F HA 0.422 4.949 4.527 -0.000 0.000 0.340 178 F C 0.650 176.457 175.800 0.011 0.000 1.113 178 F CA -0.222 57.791 58.000 0.022 0.000 1.022 178 F CB 1.216 40.230 39.000 0.024 0.000 1.128 178 F HN 0.751 nan 8.300 nan 0.000 0.466 179 N N 1.079 119.887 118.700 0.180 0.000 2.386 179 N HA 0.025 4.765 4.740 -0.000 0.000 0.291 179 N C 0.552 176.127 175.510 0.108 0.000 1.309 179 N CA -0.061 53.054 53.050 0.107 0.000 0.948 179 N CB 0.041 38.569 38.487 0.068 0.000 1.083 179 N HN 0.423 nan 8.380 nan 0.000 0.527 180 D N -1.066 119.377 120.400 0.072 0.000 2.144 180 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 180 D C 0.233 176.564 176.300 0.052 0.000 0.978 180 D CA 1.256 55.288 54.000 0.054 0.000 0.833 180 D CB -0.518 40.304 40.800 0.038 0.000 0.961 180 D HN 0.614 nan 8.370 nan 0.000 0.470 181 N N -0.162 118.574 118.700 0.060 0.000 2.378 181 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 181 N C 0.453 176.005 175.510 0.069 0.000 1.137 181 N CA 0.370 53.451 53.050 0.052 0.000 0.862 181 N CB 0.283 38.796 38.487 0.043 0.000 1.116 181 N HN 0.044 nan 8.380 nan 0.000 0.499 182 K N -0.281 120.173 120.400 0.089 0.000 3.020 182 K HA -0.279 4.041 4.320 -0.000 0.000 0.266 182 K C -0.410 176.357 176.600 0.277 0.000 1.067 182 K CA 1.423 57.764 56.287 0.090 0.000 0.780 182 K CB -2.880 29.585 32.500 -0.058 0.000 1.220 182 K HN 0.624 nan 8.250 nan 0.000 0.483 183 N N 0.247 119.128 118.700 0.302 0.000 2.479 183 N HA 0.368 5.108 4.740 -0.000 0.000 0.285 183 N C -0.059 175.597 175.510 0.243 0.000 1.075 183 N CA 0.172 53.395 53.050 0.289 0.000 0.967 183 N CB 1.747 40.317 38.487 0.137 0.000 1.137 183 N HN 0.397 nan 8.380 nan 0.000 0.472 184 S N 1.871 117.614 115.700 0.071 0.000 2.498 184 S HA 0.271 4.741 4.470 -0.000 0.000 0.281 184 S C -0.219 174.321 174.600 -0.100 0.000 1.265 184 S CA -0.681 57.337 58.200 -0.304 0.000 1.071 184 S CB -0.462 62.571 63.200 -0.277 0.000 0.894 184 S HN 0.363 nan 8.310 nan 0.000 0.491 185 V N 2.240 122.075 119.914 -0.131 0.000 3.007 185 V HA 1.013 5.133 4.120 -0.000 0.000 0.311 185 V C -0.298 175.676 176.094 -0.201 0.000 1.120 185 V CA -0.892 61.348 62.300 -0.100 0.000 0.980 185 V CB 1.332 33.114 31.823 -0.069 0.000 1.033 185 V HN 1.055 nan 8.190 nan 0.000 0.429 186 A N 2.533 125.176 122.820 -0.296 0.000 2.355 186 A HA 0.979 5.299 4.320 -0.000 0.000 0.324 186 A C -0.830 176.612 177.584 -0.237 0.000 1.117 186 A CA -0.748 51.007 52.037 -0.471 0.000 0.785 186 A CB 1.919 20.317 19.000 -1.003 0.000 1.254 186 A HN 1.597 nan 8.150 nan 0.000 0.453 187 V N 0.705 120.517 119.914 -0.171 0.000 2.760 187 V HA 0.891 5.011 4.120 -0.000 0.000 0.309 187 V C 0.480 176.712 176.094 0.230 0.000 1.077 187 V CA 0.289 62.613 62.300 0.039 0.000 0.910 187 V CB 1.688 33.554 31.823 0.072 0.000 1.008 187 V HN 1.648 nan 8.190 nan 0.000 0.424 188 G N 2.225 111.228 108.800 0.338 0.000 2.561 188 G HA2 0.704 4.664 3.960 -0.000 0.000 0.310 188 G HA3 0.704 4.664 3.960 -0.000 0.000 0.310 188 G C -1.972 173.164 174.900 0.393 0.000 1.292 188 G CA -0.219 45.106 45.100 0.376 0.000 0.811 188 G HN 1.276 nan 8.290 nan 0.000 0.482 189 Y N -1.669 118.703 120.300 0.120 0.000 2.597 189 Y HA 0.801 5.351 4.550 -0.000 0.000 0.340 189 Y C -1.379 174.534 175.900 0.021 0.000 1.097 189 Y CA -1.583 56.575 58.100 0.097 0.000 1.037 189 Y CB 1.635 40.140 38.460 0.076 0.000 1.305 189 Y HN 0.536 nan 8.280 nan 0.000 0.463 190 V N 2.534 122.378 119.914 -0.117 0.000 2.540 190 V HA 0.699 4.819 4.120 -0.000 0.000 0.302 190 V C 0.484 176.637 176.094 0.099 0.000 1.035 190 V CA -0.480 61.698 62.300 -0.204 0.000 0.873 190 V CB 1.500 33.248 31.823 -0.125 0.000 0.992 190 V HN 1.157 nan 8.190 nan 0.000 0.428 191 G N 2.013 110.897 108.800 0.140 0.000 2.378 191 G HA2 0.273 4.233 3.960 -0.000 0.000 0.255 191 G HA3 0.273 4.233 3.960 -0.000 0.000 0.255 191 G C 0.438 175.415 174.900 0.128 0.000 1.270 191 G CA -0.131 45.125 45.100 0.260 0.000 0.876 191 G HN 0.896 nan 8.290 nan 0.000 0.521 192 C N 2.379 121.748 119.300 0.116 0.000 2.881 192 C HA 0.625 5.085 4.460 -0.000 0.000 0.290 192 C C 1.687 176.724 174.990 0.078 0.000 1.362 192 C CA 0.054 59.122 59.018 0.084 0.000 1.757 192 C CB -1.541 26.242 27.740 0.070 0.000 2.265 192 C HN 1.392 nan 8.230 nan 0.000 0.600 193 G N 1.620 110.469 108.800 0.082 0.000 2.562 193 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.250 193 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.250 193 G C 0.558 175.491 174.900 0.056 0.000 1.269 193 G CA 0.266 45.407 45.100 0.068 0.000 0.919 193 G HN 0.388 nan 8.290 nan 0.000 0.574 194 S N -0.803 114.926 115.700 0.048 0.000 2.666 194 S HA 0.405 4.875 4.470 -0.000 0.000 0.239 194 S C 0.454 175.078 174.600 0.040 0.000 1.031 194 S CA 0.568 58.792 58.200 0.040 0.000 1.015 194 S CB 0.906 64.126 63.200 0.033 0.000 0.981 194 S HN 0.919 nan 8.310 nan 0.000 0.547 195 V N 2.409 122.351 119.914 0.046 0.000 2.465 195 V HA 0.472 4.592 4.120 -0.000 0.000 0.279 195 V C 1.238 177.362 176.094 0.051 0.000 1.045 195 V CA -0.287 62.041 62.300 0.046 0.000 0.938 195 V CB 0.978 32.830 31.823 0.049 0.000 0.986 195 V HN 0.344 nan 8.190 nan 0.000 0.467 196 A N 2.922 125.770 122.820 0.048 0.000 2.119 196 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 196 A C 0.740 178.361 177.584 0.061 0.000 1.153 196 A CA 0.738 52.806 52.037 0.052 0.000 0.692 196 A CB -0.158 18.869 19.000 0.045 0.000 0.799 196 A HN 0.827 nan 8.150 nan 0.000 0.458 197 D N 0.233 120.668 120.400 0.059 0.000 2.425 197 D HA 0.428 5.068 4.640 -0.000 0.000 0.240 197 D C -0.941 175.401 176.300 0.069 0.000 1.080 197 D CA -0.162 53.877 54.000 0.065 0.000 0.836 197 D CB 1.459 42.293 40.800 0.056 0.000 1.125 197 D HN 0.142 nan 8.370 nan 0.000 0.525 198 L N 2.043 123.315 121.223 0.082 0.000 2.349 198 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 198 L C 1.362 178.277 176.870 0.075 0.000 1.115 198 L CA -0.323 54.571 54.840 0.089 0.000 0.820 198 L CB 1.022 43.151 42.059 0.117 0.000 1.135 198 L HN 0.374 nan 8.230 nan 0.000 0.445 199 S N 1.414 117.156 115.700 0.069 0.000 2.608 199 S HA 0.013 4.483 4.470 -0.000 0.000 0.261 199 S C 1.072 175.687 174.600 0.025 0.000 1.314 199 S CA -0.429 57.798 58.200 0.045 0.000 0.992 199 S CB 1.140 64.380 63.200 0.066 0.000 0.935 199 S HN 0.758 nan 8.310 nan 0.000 0.564 200 E N 1.500 121.648 120.200 -0.086 0.000 2.097 200 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 200 E C 1.958 178.614 176.600 0.092 0.000 1.000 200 E CA 1.943 58.209 56.400 -0.222 0.000 0.804 200 E CB -0.977 28.413 29.700 -0.517 0.000 0.740 200 E HN 0.796 nan 8.360 nan 0.000 0.454 201 A N 1.364 124.245 122.820 0.101 0.000 1.902 201 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 201 A C 1.924 179.597 177.584 0.148 0.000 1.181 201 A CA 1.800 53.926 52.037 0.149 0.000 0.623 201 A CB -0.476 18.605 19.000 0.135 0.000 0.818 201 A HN 0.271 nan 8.150 nan 0.000 0.443 202 D N -0.969 119.508 120.400 0.128 0.000 2.144 202 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 202 D C 1.792 178.184 176.300 0.154 0.000 0.978 202 D CA 1.570 55.643 54.000 0.121 0.000 0.833 202 D CB -0.345 40.517 40.800 0.103 0.000 0.961 202 D HN 0.403 nan 8.370 nan 0.000 0.470 203 M N 1.045 120.774 119.600 0.214 0.000 2.175 203 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 203 M C 1.665 178.120 176.300 0.259 0.000 1.063 203 M CA 1.485 56.959 55.300 0.291 0.000 1.119 203 M CB -0.045 32.818 32.600 0.438 0.000 1.377 203 M HN -0.217 nan 8.290 nan 0.000 0.415 204 K N -0.671 119.897 120.400 0.280 0.000 2.063 204 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 204 K C 2.102 178.754 176.600 0.087 0.000 1.048 204 K CA 1.592 57.974 56.287 0.158 0.000 0.928 204 K CB -0.187 32.427 32.500 0.189 0.000 0.713 204 K HN 0.409 nan 8.250 nan 0.000 0.442 205 R N 0.370 120.928 120.500 0.098 0.000 2.096 205 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 205 R C 2.318 178.640 176.300 0.037 0.000 1.127 205 R CA 1.055 57.191 56.100 0.060 0.000 0.968 205 R CB -0.397 29.941 30.300 0.064 0.000 0.861 205 R HN 0.003 nan 8.270 nan 0.000 0.440 206 V N 0.566 120.517 119.914 0.062 0.000 2.255 206 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 206 V C 2.351 178.451 176.094 0.010 0.000 1.051 206 V CA 1.817 64.145 62.300 0.047 0.000 1.018 206 V CB -0.393 31.487 31.823 0.095 0.000 0.641 206 V HN 0.127 nan 8.190 nan 0.000 0.445 207 V N -0.376 119.541 119.914 0.005 0.000 2.343 207 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 207 V C 2.331 178.345 176.094 -0.133 0.000 1.051 207 V CA 1.893 64.124 62.300 -0.116 0.000 1.036 207 V CB -0.585 31.101 31.823 -0.230 0.000 0.654 207 V HN 0.434 nan 8.190 nan 0.000 0.451 208 L N 0.055 121.232 121.223 -0.077 0.000 2.012 208 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 208 L C 2.777 179.592 176.870 -0.091 0.000 1.073 208 L CA 2.120 56.918 54.840 -0.070 0.000 0.748 208 L CB -0.706 41.340 42.059 -0.021 0.000 0.891 208 L HN 0.470 nan 8.230 nan 0.000 0.431 209 S N 0.047 115.699 115.700 -0.080 0.000 2.370 209 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 209 S C 1.973 176.479 174.600 -0.158 0.000 1.033 209 S CA 1.369 59.507 58.200 -0.103 0.000 1.011 209 S CB -0.276 62.866 63.200 -0.097 0.000 0.852 209 S HN 0.275 nan 8.310 nan 0.000 0.457 210 L N 1.717 122.837 121.223 -0.170 0.000 2.042 210 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 210 L C 2.371 179.061 176.870 -0.300 0.000 1.076 210 L CA 1.705 56.409 54.840 -0.227 0.000 0.749 210 L CB -0.933 41.009 42.059 -0.196 0.000 0.893 210 L HN 0.271 nan 8.230 nan 0.000 0.432 211 V N -1.055 118.677 119.914 -0.303 0.000 2.453 211 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 211 V C 2.440 178.302 176.094 -0.385 0.000 1.048 211 V CA 1.867 63.914 62.300 -0.422 0.000 1.049 211 V CB -0.754 30.850 31.823 -0.366 0.000 0.672 211 V HN 0.519 nan 8.190 nan 0.000 0.457 212 T N 0.251 114.684 114.554 -0.202 0.000 2.665 212 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 212 T C 1.870 176.505 174.700 -0.107 0.000 1.035 212 T CA 2.113 64.157 62.100 -0.092 0.000 1.151 212 T CB -0.302 68.531 68.868 -0.058 0.000 0.862 212 T HN 0.354 nan 8.240 nan 0.000 0.438 213 M N 0.196 119.674 119.600 -0.203 0.000 2.132 213 M HA 0.031 4.511 4.480 -0.000 0.000 0.263 213 M C 2.267 178.435 176.300 -0.220 0.000 1.065 213 M CA 1.436 56.573 55.300 -0.272 0.000 1.122 213 M CB -0.570 31.728 32.600 -0.504 0.000 1.365 213 M HN 0.185 nan 8.290 nan 0.000 0.411 214 L N -0.914 120.143 121.223 -0.277 0.000 2.083 214 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 214 L C 2.532 179.391 176.870 -0.017 0.000 1.083 214 L CA 0.980 55.677 54.840 -0.238 0.000 0.752 214 L CB -0.939 40.793 42.059 -0.545 0.000 0.899 214 L HN 0.338 nan 8.230 nan 0.000 0.433 215 H N -0.271 118.780 119.070 -0.031 0.000 2.457 215 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 215 H C 1.829 177.136 175.328 -0.036 0.000 1.064 215 H CA 1.371 57.405 56.048 -0.023 0.000 1.330 215 H CB -0.394 29.355 29.762 -0.023 0.000 1.395 215 H HN 0.538 nan 8.280 nan 0.000 0.541 216 D N -0.116 120.337 120.400 0.089 0.000 2.349 216 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 216 D C 0.041 176.382 176.300 0.068 0.000 1.063 216 D CA -0.218 53.820 54.000 0.064 0.000 0.847 216 D CB -0.274 40.567 40.800 0.068 0.000 0.933 216 D HN 0.433 nan 8.370 nan 0.000 0.513 217 N N -0.710 118.024 118.700 0.057 0.000 2.225 217 N HA 0.430 5.170 4.740 -0.000 0.000 0.298 217 N C -1.308 174.236 175.510 0.056 0.000 1.076 217 N CA -0.672 52.428 53.050 0.083 0.000 0.792 217 N CB 2.192 40.743 38.487 0.106 0.000 1.498 217 N HN -0.034 nan 8.380 nan 0.000 0.474 218 K N 2.122 122.560 120.400 0.064 0.000 2.250 218 K HA 0.430 4.750 4.320 -0.000 0.000 0.280 218 K C -1.010 175.633 176.600 0.071 0.000 1.098 218 K CA -0.074 56.242 56.287 0.049 0.000 0.916 218 K CB 0.324 32.842 32.500 0.030 0.000 1.209 218 K HN 0.330 nan 8.250 nan 0.000 0.461 219 L N 1.016 122.279 121.223 0.066 0.000 2.370 219 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 219 L C 1.039 177.959 176.870 0.084 0.000 1.002 219 L CA -0.663 54.217 54.840 0.067 0.000 0.818 219 L CB 2.087 44.166 42.059 0.033 0.000 1.325 219 L HN 0.544 nan 8.230 nan 0.000 0.418 220 S N -0.189 115.568 115.700 0.095 0.000 2.483 220 S HA 0.120 4.590 4.470 -0.000 0.000 0.221 220 S C 0.391 175.102 174.600 0.185 0.000 1.030 220 S CA 0.019 58.303 58.200 0.140 0.000 0.925 220 S CB 0.304 63.592 63.200 0.147 0.000 0.795 220 S HN 0.623 nan 8.310 nan 0.000 0.511 221 K N 0.408 120.884 120.400 0.125 0.000 2.427 221 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 221 K C -2.093 174.539 176.600 0.054 0.000 0.931 221 K CA -1.007 55.353 56.287 0.122 0.000 0.793 221 K CB 1.756 34.306 32.500 0.084 0.000 1.211 221 K HN 0.208 nan 8.250 nan 0.000 0.426 222 L N 2.790 124.042 121.223 0.048 0.000 2.313 222 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 222 L C -1.163 175.732 176.870 0.042 0.000 1.013 222 L CA 0.230 55.067 54.840 -0.005 0.000 0.816 222 L CB 1.923 43.943 42.059 -0.066 0.000 1.236 222 L HN 0.617 nan 8.230 nan 0.000 0.419 223 T N 4.445 119.014 114.554 0.024 0.000 2.797 223 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 223 T C -0.757 173.944 174.700 0.002 0.000 0.991 223 T CA -0.394 61.753 62.100 0.077 0.000 0.979 223 T CB 1.518 70.458 68.868 0.119 0.000 0.943 223 T HN 0.364 nan 8.240 nan 0.000 0.444 224 V N 3.940 123.892 119.914 0.064 0.000 2.409 224 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 224 V C -0.247 175.848 176.094 0.002 0.000 1.020 224 V CA -0.778 61.501 62.300 -0.036 0.000 0.848 224 V CB 1.756 33.589 31.823 0.016 0.000 0.990 224 V HN 0.716 nan 8.190 nan 0.000 0.430 225 V N 5.503 125.294 119.914 -0.205 0.000 2.347 225 V HA 0.419 4.539 4.120 -0.000 0.000 0.280 225 V C -0.416 175.633 176.094 -0.074 0.000 1.021 225 V CA -0.424 61.817 62.300 -0.099 0.000 0.847 225 V CB 1.080 32.654 31.823 -0.415 0.000 0.990 225 V HN 0.663 nan 8.190 nan 0.000 0.444 226 F N 3.349 123.275 119.950 -0.039 0.000 2.405 226 F HA 0.323 4.850 4.527 -0.000 0.000 0.358 226 F C 1.245 177.048 175.800 0.005 0.000 1.151 226 F CA -0.094 57.867 58.000 -0.065 0.000 1.161 226 F CB 0.630 39.539 39.000 -0.151 0.000 1.245 226 F HN 0.547 nan 8.300 nan 0.000 0.545 227 E N 5.396 125.685 120.200 0.147 0.000 2.511 227 E HA 0.242 4.592 4.350 -0.000 0.000 0.214 227 E C -0.428 176.235 176.600 0.106 0.000 1.062 227 E CA -0.041 56.440 56.400 0.136 0.000 1.213 227 E CB 0.272 30.056 29.700 0.140 0.000 1.214 227 E HN 0.563 nan 8.360 nan 0.000 0.441 228 I N -2.742 117.908 120.570 0.133 0.000 2.994 228 I HA 0.436 4.605 4.170 -0.000 0.000 0.306 228 I C -0.801 175.400 176.117 0.139 0.000 1.195 228 I CA -1.376 59.996 61.300 0.121 0.000 1.001 228 I CB 1.950 40.020 38.000 0.115 0.000 1.244 228 I HN -0.236 nan 8.210 nan 0.000 0.437 229 N N 3.305 122.070 118.700 0.107 0.000 2.456 229 N HA 0.591 5.331 4.740 -0.000 0.000 0.288 229 N C -0.719 174.855 175.510 0.107 0.000 1.059 229 N CA -0.509 52.596 53.050 0.092 0.000 0.946 229 N CB 2.599 41.131 38.487 0.075 0.000 1.150 229 N HN 0.645 nan 8.380 nan 0.000 0.479 230 V N -1.805 118.163 119.914 0.090 0.000 2.841 230 V HA 0.425 4.545 4.120 -0.000 0.000 0.310 230 V C -0.056 176.144 176.094 0.176 0.000 1.090 230 V CA -1.119 61.256 62.300 0.125 0.000 0.930 230 V CB 2.067 33.972 31.823 0.137 0.000 1.014 230 V HN 0.399 nan 8.190 nan 0.000 0.425 231 D N 1.877 122.377 120.400 0.167 0.000 2.370 231 D HA 0.090 4.730 4.640 -0.000 0.000 0.235 231 D C 1.136 177.593 176.300 0.261 0.000 1.228 231 D CA 0.412 54.507 54.000 0.158 0.000 0.884 231 D CB 1.135 42.003 40.800 0.112 0.000 1.201 231 D HN 0.735 nan 8.370 nan 0.000 0.456 232 K N 0.925 121.407 120.400 0.136 0.000 2.026 232 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 232 K C 1.631 178.371 176.600 0.232 0.000 1.048 232 K CA 1.007 57.384 56.287 0.151 0.000 0.929 232 K CB 0.014 32.477 32.500 -0.062 0.000 0.713 232 K HN 0.336 nan 8.250 nan 0.000 0.439 233 N N 0.911 119.699 118.700 0.147 0.000 2.166 233 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 233 N C 1.694 177.324 175.510 0.200 0.000 1.019 233 N CA 0.892 54.027 53.050 0.142 0.000 0.856 233 N CB -0.164 38.373 38.487 0.083 0.000 0.993 233 N HN 0.059 nan 8.380 nan 0.000 0.426 234 L N 0.174 121.523 121.223 0.210 0.000 2.109 234 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 234 L C 1.961 179.041 176.870 0.351 0.000 1.086 234 L CA 1.015 56.008 54.840 0.255 0.000 0.760 234 L CB -0.859 41.317 42.059 0.196 0.000 0.910 234 L HN -0.010 nan 8.230 nan 0.000 0.437 235 F N 0.560 120.610 119.950 0.166 0.000 2.069 235 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 235 F C 2.776 178.686 175.800 0.183 0.000 1.113 235 F CA 2.113 60.171 58.000 0.097 0.000 1.214 235 F CB -0.395 38.612 39.000 0.011 0.000 0.978 235 F HN 0.068 nan 8.300 nan 0.000 0.474 236 R N -0.650 119.923 120.500 0.122 0.000 2.083 236 R HA -0.257 4.083 4.340 -0.000 0.000 0.237 236 R C 2.431 178.724 176.300 -0.012 0.000 1.137 236 R CA 2.069 58.156 56.100 -0.022 0.000 0.951 236 R CB -0.974 29.365 30.300 0.065 0.000 0.851 236 R HN 0.420 nan 8.270 nan 0.000 0.434 237 F N 0.701 120.648 119.950 -0.006 0.000 2.126 237 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 237 F C 1.866 177.641 175.800 -0.042 0.000 1.096 237 F CA 1.631 59.633 58.000 0.003 0.000 1.255 237 F CB -0.585 38.446 39.000 0.052 0.000 0.997 237 F HN 0.094 nan 8.300 nan 0.000 0.479 238 F N 0.650 120.537 119.950 -0.106 0.000 2.069 238 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 238 F C 1.936 177.461 175.800 -0.459 0.000 1.113 238 F CA 2.001 59.866 58.000 -0.225 0.000 1.214 238 F CB -0.720 38.261 39.000 -0.032 0.000 0.978 238 F HN -0.028 nan 8.300 nan 0.000 0.474 239 L N 0.161 120.997 121.223 -0.644 0.000 1.989 239 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 239 L C 2.498 178.676 176.870 -1.154 0.000 1.071 239 L CA 1.994 56.207 54.840 -1.046 0.000 0.749 239 L CB -0.931 40.618 42.059 -0.850 0.000 0.890 239 L HN 0.202 nan 8.230 nan 0.000 0.431 240 E N -0.516 119.321 120.200 -0.605 0.000 2.058 240 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 240 E C 2.079 178.521 176.600 -0.264 0.000 0.997 240 E CA 1.983 58.233 56.400 -0.251 0.000 0.801 240 E CB -0.087 29.557 29.700 -0.093 0.000 0.746 240 E HN 0.444 nan 8.360 nan 0.000 0.450 241 T N 1.223 115.465 114.554 -0.521 0.000 2.777 241 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 241 T C 1.801 176.292 174.700 -0.349 0.000 1.040 241 T CA 0.770 62.591 62.100 -0.465 0.000 1.141 241 T CB -0.218 68.185 68.868 -0.775 0.000 0.868 241 T HN 0.036 nan 8.240 nan 0.000 0.444 242 L N 0.704 121.557 121.223 -0.618 0.000 1.989 242 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 242 L C 1.948 178.684 176.870 -0.223 0.000 1.071 242 L CA 1.859 56.357 54.840 -0.570 0.000 0.749 242 L CB -0.903 40.602 42.059 -0.923 0.000 0.890 242 L HN 0.113 nan 8.230 nan 0.000 0.431 243 F N -1.216 118.560 119.950 -0.289 0.000 2.102 243 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 243 F C 2.541 178.188 175.800 -0.256 0.000 1.105 243 F CA 1.341 59.101 58.000 -0.400 0.000 1.239 243 F CB -1.673 36.879 39.000 -0.747 0.000 0.991 243 F HN 0.170 nan 8.300 nan 0.000 0.474 244 Y N 1.269 121.648 120.300 0.131 0.000 2.128 244 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 244 Y C 2.343 178.318 175.900 0.126 0.000 1.154 244 Y CA 1.921 60.177 58.100 0.260 0.000 1.149 244 Y CB -0.285 38.289 38.460 0.190 0.000 0.976 244 Y HN -0.022 nan 8.280 nan 0.000 0.505 245 E N -1.213 119.017 120.200 0.049 0.000 2.158 245 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 245 E C 1.968 178.596 176.600 0.047 0.000 0.982 245 E CA 0.792 57.183 56.400 -0.014 0.000 0.823 245 E CB -0.704 28.991 29.700 -0.009 0.000 0.766 245 E HN 0.558 nan 8.360 nan 0.000 0.468 246 Y N 1.207 121.437 120.300 -0.117 0.000 2.200 246 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 246 Y C 1.066 177.047 175.900 0.136 0.000 1.137 246 Y CA 0.468 58.530 58.100 -0.064 0.000 1.163 246 Y CB -0.251 38.169 38.460 -0.067 0.000 0.988 246 Y HN -0.013 nan 8.280 nan 0.000 0.518 247 M N 1.371 120.962 119.600 -0.015 0.000 2.252 247 M HA 0.114 4.594 4.480 -0.000 0.000 0.348 247 M C -0.600 175.655 176.300 -0.075 0.000 1.334 247 M CA 0.721 55.913 55.300 -0.181 0.000 1.071 247 M CB 0.159 32.483 32.600 -0.459 0.000 1.763 247 M HN 0.047 nan 8.290 nan 0.000 0.452 248 T N 4.170 118.728 114.554 0.008 0.000 2.797 248 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 248 T C -1.007 173.724 174.700 0.052 0.000 0.991 248 T CA -0.591 61.515 62.100 0.010 0.000 0.979 248 T CB 0.788 69.629 68.868 -0.044 0.000 0.943 248 T HN 0.575 nan 8.240 nan 0.000 0.444 249 D N 2.509 122.962 120.400 0.088 0.000 2.380 249 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 249 D C 0.485 176.800 176.300 0.026 0.000 1.154 249 D CA -0.321 53.744 54.000 0.110 0.000 0.859 249 D CB 0.693 41.553 40.800 0.100 0.000 1.045 249 D HN 0.531 nan 8.370 nan 0.000 0.495 250 E N 2.759 122.949 120.200 -0.017 0.000 2.558 250 E HA 0.115 4.465 4.350 -0.000 0.000 0.205 250 E C 1.433 177.953 176.600 -0.133 0.000 1.006 250 E CA -0.231 56.141 56.400 -0.046 0.000 0.961 250 E CB 0.662 30.343 29.700 -0.033 0.000 1.044 250 E HN 0.379 nan 8.360 nan 0.000 0.465 251 R N 0.016 120.353 120.500 -0.271 0.000 2.117 251 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 251 R C 0.994 176.856 176.300 -0.730 0.000 1.143 251 R CA 1.404 57.156 56.100 -0.579 0.000 0.968 251 R CB -0.085 29.647 30.300 -0.946 0.000 0.863 251 R HN 0.159 nan 8.270 nan 0.000 0.444 252 F N 0.457 120.333 119.950 -0.124 0.000 2.664 252 F HA 0.182 4.709 4.527 -0.000 0.000 0.303 252 F C 0.487 176.251 175.800 -0.059 0.000 1.092 252 F CA -0.206 57.718 58.000 -0.127 0.000 1.305 252 F CB 0.337 39.231 39.000 -0.176 0.000 1.054 252 F HN -0.366 nan 8.300 nan 0.000 0.565 253 K N 1.303 121.724 120.400 0.036 0.000 2.174 253 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 253 K C 0.577 177.185 176.600 0.014 0.000 1.015 253 K CA -0.088 56.217 56.287 0.030 0.000 0.933 253 K CB 1.468 33.971 32.500 0.004 0.000 1.025 253 K HN 0.154 nan 8.250 nan 0.000 0.463 263 Y N 1.634 121.928 120.300 -0.011 0.000 2.544 263 Y HA 0.195 4.745 4.550 -0.000 0.000 0.330 263 Y C 0.970 176.917 175.900 0.078 0.000 1.136 263 Y CA 0.237 58.336 58.100 -0.002 0.000 1.417 263 Y CB -0.080 38.284 38.460 -0.160 0.000 1.229 263 Y HN 0.313 nan 8.280 nan 0.000 0.532 264 I N 0.701 121.467 120.570 0.328 0.000 2.932 264 I HA -0.048 4.122 4.170 -0.000 0.000 0.295 264 I C 0.409 176.607 176.117 0.135 0.000 1.227 264 I CA -0.002 61.422 61.300 0.208 0.000 1.429 264 I CB 0.766 38.870 38.000 0.173 0.000 1.339 264 I HN 0.657 nan 8.210 nan 0.000 0.589 265 K N 2.693 123.131 120.400 0.063 0.000 2.354 265 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 265 K C -0.299 176.053 176.600 -0.412 0.000 1.045 265 K CA 0.154 56.350 56.287 -0.152 0.000 1.026 265 K CB 0.185 32.585 32.500 -0.167 0.000 0.866 265 K HN 0.638 nan 8.250 nan 0.000 0.530 266 H N 0.000 119.103 119.070 0.055 0.000 2.806 266 H HA 0.298 4.854 4.556 -0.000 0.000 0.367 266 H C -1.588 173.777 175.328 0.061 0.000 1.136 266 H CA -1.098 54.982 56.048 0.053 0.000 1.178 266 H CB 2.289 32.086 29.762 0.060 0.000 1.718 266 H HN -0.139 nan 8.280 nan 0.000 0.540 267 L N 1.765 123.097 121.223 0.180 0.000 2.349 267 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 267 L C -0.187 176.767 176.870 0.140 0.000 0.996 267 L CA -0.168 54.760 54.840 0.148 0.000 0.825 267 L CB 1.582 43.733 42.059 0.155 0.000 1.243 267 L HN 0.792 nan 8.230 nan 0.000 0.412 268 G N 4.083 112.974 108.800 0.151 0.000 2.388 268 G HA2 0.623 4.583 3.960 -0.000 0.000 0.330 268 G HA3 0.623 4.583 3.960 -0.000 0.000 0.330 268 G C -1.561 173.425 174.900 0.144 0.000 1.142 268 G CA -0.492 44.696 45.100 0.147 0.000 0.908 268 G HN 0.488 nan 8.290 nan 0.000 0.473 269 V N 2.075 122.009 119.914 0.034 0.000 2.531 269 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 269 V C -1.319 174.771 176.094 -0.008 0.000 1.034 269 V CA -0.768 61.610 62.300 0.130 0.000 0.865 269 V CB 1.369 33.331 31.823 0.231 0.000 0.995 269 V HN 0.681 nan 8.190 nan 0.000 0.424 270 Y N 5.329 125.730 120.300 0.170 0.000 2.331 270 Y HA 0.756 5.306 4.550 -0.000 0.000 0.338 270 Y C 0.001 175.951 175.900 0.083 0.000 0.976 270 Y CA -0.400 57.775 58.100 0.126 0.000 1.137 270 Y CB 1.714 40.227 38.460 0.088 0.000 1.172 270 Y HN 0.551 nan 8.280 nan 0.000 0.478 271 I N 2.768 123.375 120.570 0.062 0.000 2.841 271 I HA 0.305 4.475 4.170 -0.000 0.000 0.298 271 I C -1.223 174.845 176.117 -0.083 0.000 1.304 271 I CA -0.881 60.334 61.300 -0.141 0.000 1.019 271 I CB 1.675 39.255 38.000 -0.700 0.000 1.282 271 I HN 0.514 nan 8.210 nan 0.000 0.432 272 N N 4.789 123.459 118.700 -0.050 0.000 2.492 272 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 272 N C -0.170 175.376 175.510 0.060 0.000 1.215 272 N CA 0.801 53.864 53.050 0.020 0.000 0.923 272 N CB 0.185 38.696 38.487 0.041 0.000 1.092 272 N HN 0.629 nan 8.380 nan 0.000 0.448 273 N N 0.855 119.594 118.700 0.066 0.000 2.758 273 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 273 N C 0.621 176.196 175.510 0.109 0.000 1.076 273 N CA 0.792 53.884 53.050 0.070 0.000 0.696 273 N CB -1.422 37.102 38.487 0.063 0.000 0.979 273 N HN 0.654 nan 8.380 nan 0.000 0.550 274 A N 0.222 123.076 122.820 0.057 0.000 1.940 274 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 274 A C 1.880 179.469 177.584 0.008 0.000 1.190 274 A CA 2.161 54.207 52.037 0.014 0.000 0.647 274 A CB -0.218 18.757 19.000 -0.043 0.000 0.821 274 A HN 0.415 nan 8.150 nan 0.000 0.457 275 D N -0.725 119.663 120.400 -0.020 0.000 2.149 275 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 275 D C 2.158 178.402 176.300 -0.093 0.000 0.990 275 D CA 2.018 55.989 54.000 -0.048 0.000 0.839 275 D CB -0.579 40.197 40.800 -0.040 0.000 0.948 275 D HN 0.682 nan 8.370 nan 0.000 0.460 276 T N -2.630 111.824 114.554 -0.166 0.000 3.160 276 T HA -0.085 4.265 4.350 -0.000 0.000 0.257 276 T C 1.466 175.878 174.700 -0.481 0.000 1.147 276 T CA 0.464 62.377 62.100 -0.313 0.000 1.064 276 T CB -0.351 68.267 68.868 -0.416 0.000 0.949 276 T HN 0.154 nan 8.240 nan 0.000 0.526 277 Y N 0.519 120.665 120.300 -0.256 0.000 2.462 277 Y HA 0.415 4.965 4.550 -0.000 0.000 0.253 277 Y C 2.288 178.087 175.900 -0.169 0.000 1.095 277 Y CA -0.656 57.223 58.100 -0.369 0.000 1.283 277 Y CB 0.264 38.156 38.460 -0.947 0.000 1.138 277 Y HN 0.002 nan 8.280 nan 0.000 0.522 278 K N 0.999 121.400 120.400 0.002 0.000 2.059 278 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 278 K C 1.471 178.107 176.600 0.061 0.000 1.050 278 K CA 1.659 57.964 56.287 0.029 0.000 0.927 278 K CB -0.357 32.134 32.500 -0.015 0.000 0.714 278 K HN 0.509 nan 8.250 nan 0.000 0.447 279 E N 0.597 120.813 120.200 0.027 0.000 2.333 279 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 279 E C 1.584 178.217 176.600 0.056 0.000 1.007 279 E CA 0.526 56.941 56.400 0.025 0.000 0.845 279 E CB 0.162 29.857 29.700 -0.009 0.000 0.766 279 E HN 0.254 nan 8.360 nan 0.000 0.507 280 E N 0.003 120.280 120.200 0.129 0.000 2.358 280 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 280 E C 2.116 178.799 176.600 0.139 0.000 1.010 280 E CA 0.280 56.779 56.400 0.165 0.000 0.856 280 E CB 0.132 30.062 29.700 0.382 0.000 0.795 280 E HN 0.141 nan 8.360 nan 0.000 0.504 281 V N 1.850 121.870 119.914 0.178 0.000 2.244 281 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 281 V C 2.206 178.384 176.094 0.140 0.000 1.042 281 V CA 1.691 64.090 62.300 0.165 0.000 1.006 281 V CB -0.309 31.616 31.823 0.171 0.000 0.641 281 V HN 0.140 nan 8.190 nan 0.000 0.446 282 E N -0.001 120.259 120.200 0.100 0.000 2.152 282 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 282 E C 2.111 178.762 176.600 0.084 0.000 0.983 282 E CA 0.922 57.380 56.400 0.096 0.000 0.818 282 E CB -0.257 29.483 29.700 0.068 0.000 0.758 282 E HN 0.582 nan 8.360 nan 0.000 0.467 283 K N 0.943 121.352 120.400 0.016 0.000 2.026 283 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 283 K C 2.106 178.636 176.600 -0.116 0.000 1.048 283 K CA 1.305 57.530 56.287 -0.104 0.000 0.929 283 K CB -0.099 32.275 32.500 -0.210 0.000 0.713 283 K HN 0.049 nan 8.250 nan 0.000 0.439 284 A N 1.417 124.222 122.820 -0.025 0.000 1.917 284 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 284 A C 2.136 179.919 177.584 0.331 0.000 1.182 284 A CA 2.047 54.132 52.037 0.080 0.000 0.633 284 A CB -0.639 18.356 19.000 -0.009 0.000 0.819 284 A HN 0.409 nan 8.150 nan 0.000 0.448 285 R N -0.646 120.072 120.500 0.363 0.000 2.096 285 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 285 R C 1.851 178.439 176.300 0.480 0.000 1.127 285 R CA 1.763 58.101 56.100 0.396 0.000 0.968 285 R CB -0.533 29.896 30.300 0.215 0.000 0.861 285 R HN 0.298 nan 8.270 nan 0.000 0.440 286 V N -0.352 119.810 119.914 0.413 0.000 2.323 286 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 286 V C 1.836 178.313 176.094 0.638 0.000 1.041 286 V CA 1.504 64.121 62.300 0.528 0.000 1.025 286 V CB -0.666 31.368 31.823 0.351 0.000 0.656 286 V HN 0.281 nan 8.190 nan 0.000 0.451 287 Y N -0.161 120.309 120.300 0.284 0.000 2.224 287 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 287 Y C 2.488 178.513 175.900 0.209 0.000 1.146 287 Y CA 1.178 59.403 58.100 0.208 0.000 1.182 287 Y CB -1.209 37.335 38.460 0.140 0.000 0.983 287 Y HN 0.490 nan 8.280 nan 0.000 0.524 288 Y N -0.610 119.916 120.300 0.377 0.000 2.128 288 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 288 Y C 2.306 178.396 175.900 0.316 0.000 1.154 288 Y CA 1.646 59.938 58.100 0.319 0.000 1.149 288 Y CB -1.191 37.498 38.460 0.381 0.000 0.976 288 Y HN 0.025 nan 8.280 nan 0.000 0.505 289 F N 1.188 120.957 119.950 -0.302 0.000 2.186 289 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 289 F C 2.416 178.052 175.800 -0.273 0.000 1.090 289 F CA 1.583 59.296 58.000 -0.480 0.000 1.307 289 F CB -0.882 37.995 39.000 -0.205 0.000 1.019 289 F HN 0.136 nan 8.300 nan 0.000 0.489 290 G N -0.948 107.796 108.800 -0.092 0.000 2.440 290 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 290 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 290 G C 1.699 176.499 174.900 -0.166 0.000 1.154 290 G CA 1.617 46.687 45.100 -0.050 0.000 0.767 290 G HN 0.466 nan 8.290 nan 0.000 0.552 291 T N -2.433 112.030 114.554 -0.151 0.000 2.942 291 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 291 T C 2.123 176.768 174.700 -0.092 0.000 1.062 291 T CA 1.274 63.271 62.100 -0.171 0.000 1.139 291 T CB -0.330 68.375 68.868 -0.270 0.000 0.883 291 T HN 0.246 nan 8.240 nan 0.000 0.468 292 Y N 0.407 120.572 120.300 -0.225 0.000 2.200 292 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 292 Y C 2.197 177.846 175.900 -0.418 0.000 1.137 292 Y CA 1.144 59.123 58.100 -0.201 0.000 1.163 292 Y CB -0.781 37.419 38.460 -0.434 0.000 0.988 292 Y HN 0.365 nan 8.280 nan 0.000 0.518 293 Y N 0.242 119.975 120.300 -0.946 0.000 2.097 293 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 293 Y C 2.487 178.086 175.900 -0.500 0.000 1.152 293 Y CA 1.967 59.523 58.100 -0.907 0.000 1.136 293 Y CB -0.969 36.845 38.460 -1.076 0.000 0.975 293 Y HN 0.131 nan 8.280 nan 0.000 0.498 294 A N -0.900 121.699 122.820 -0.368 0.000 1.908 294 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 294 A C 2.522 179.937 177.584 -0.281 0.000 1.181 294 A CA 2.159 54.023 52.037 -0.288 0.000 0.627 294 A CB -1.542 17.384 19.000 -0.124 0.000 0.818 294 A HN 0.537 nan 8.150 nan 0.000 0.445 295 S N -0.722 114.833 115.700 -0.240 0.000 2.370 295 S HA -0.272 4.198 4.470 -0.000 0.000 0.226 295 S C 2.168 176.595 174.600 -0.289 0.000 1.033 295 S CA 1.889 59.983 58.200 -0.176 0.000 1.011 295 S CB -0.428 62.743 63.200 -0.048 0.000 0.852 295 S HN 0.690 nan 8.310 nan 0.000 0.457 296 Q N 0.136 119.620 119.800 -0.528 0.000 2.084 296 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 296 Q C 2.322 178.140 176.000 -0.304 0.000 0.978 296 Q CA 1.577 57.099 55.803 -0.467 0.000 0.844 296 Q CB -0.307 28.065 28.738 -0.609 0.000 0.898 296 Q HN 0.537 nan 8.270 nan 0.000 0.426 297 L N 0.058 121.045 121.223 -0.394 0.000 2.056 297 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 297 L C 2.299 179.098 176.870 -0.118 0.000 1.078 297 L CA 0.861 55.533 54.840 -0.279 0.000 0.749 297 L CB -0.333 41.506 42.059 -0.366 0.000 0.901 297 L HN 0.242 nan 8.230 nan 0.000 0.433 298 I N -0.029 120.493 120.570 -0.081 0.000 2.202 298 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 298 I C 2.770 178.970 176.117 0.137 0.000 1.091 298 I CA 1.146 62.482 61.300 0.061 0.000 1.368 298 I CB -0.415 37.665 38.000 0.134 0.000 1.058 298 I HN 0.164 nan 8.210 nan 0.000 0.410 299 A N 0.977 123.862 122.820 0.108 0.000 1.969 299 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 299 A C 1.624 179.225 177.584 0.027 0.000 1.169 299 A CA 0.754 52.879 52.037 0.145 0.000 0.635 299 A CB -0.719 18.340 19.000 0.097 0.000 0.810 299 A HN 0.348 nan 8.150 nan 0.000 0.445 300 A N 1.281 124.112 122.820 0.018 0.000 2.561 300 A HA 0.419 4.739 4.320 -0.000 0.000 0.251 300 A C -2.175 175.338 177.584 -0.118 0.000 1.062 300 A CA -0.719 51.291 52.037 -0.046 0.000 0.761 300 A CB -0.475 18.570 19.000 0.075 0.000 0.986 300 A HN 0.317 nan 8.150 nan 0.000 0.510 301 P HA 0.187 nan 4.420 nan 0.000 0.273 301 P C 0.860 178.147 177.300 -0.022 0.000 1.250 301 P CA -0.326 62.692 63.100 -0.136 0.000 0.793 301 P CB 0.559 32.138 31.700 -0.201 0.000 1.011 302 S N 0.307 115.986 115.700 -0.035 0.000 2.442 302 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 302 S C 1.520 176.075 174.600 -0.074 0.000 1.007 302 S CA 1.186 59.364 58.200 -0.037 0.000 0.965 302 S CB -0.935 62.242 63.200 -0.038 0.000 0.773 302 S HN 0.646 nan 8.310 nan 0.000 0.504 303 N N 0.882 119.547 118.700 -0.059 0.000 2.270 303 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 303 N C 1.312 176.748 175.510 -0.123 0.000 1.016 303 N CA 1.272 54.274 53.050 -0.080 0.000 0.870 303 N CB -0.728 37.697 38.487 -0.104 0.000 0.979 303 N HN 0.476 nan 8.380 nan 0.000 0.431 304 Y N 0.576 120.834 120.300 -0.070 0.000 2.206 304 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 304 Y C 1.256 177.122 175.900 -0.057 0.000 1.123 304 Y CA 0.527 58.617 58.100 -0.015 0.000 1.142 304 Y CB -0.157 38.348 38.460 0.075 0.000 1.006 304 Y HN 0.120 nan 8.280 nan 0.000 0.518 305 C N 2.969 122.322 119.300 0.087 0.000 2.203 305 C HA 0.463 4.923 4.460 -0.000 0.000 0.325 305 C C -0.275 174.646 174.990 -0.115 0.000 1.156 305 C CA -0.836 58.179 59.018 -0.005 0.000 1.597 305 C CB -2.475 25.271 27.740 0.010 0.000 2.148 305 C HN 0.567 nan 8.230 nan 0.000 0.472 306 N N 4.343 122.909 118.700 -0.222 0.000 2.761 306 N HA 0.653 5.393 4.740 -0.000 0.000 0.283 306 N C -2.614 172.754 175.510 -0.237 0.000 1.377 306 N CA -1.627 51.174 53.050 -0.416 0.000 0.791 306 N CB 0.758 38.578 38.487 -1.112 0.000 1.540 306 N HN 0.058 nan 8.380 nan 0.000 0.539 307 P HA -0.089 nan 4.420 nan 0.000 0.218 307 P C 1.010 178.314 177.300 0.006 0.000 1.149 307 P CA 0.771 63.858 63.100 -0.023 0.000 0.817 307 P CB 0.222 31.960 31.700 0.062 0.000 0.785 308 V N 0.366 120.279 119.914 -0.003 0.000 2.255 308 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 308 V C 2.580 178.685 176.094 0.018 0.000 1.038 308 V CA 2.467 64.792 62.300 0.043 0.000 1.008 308 V CB -1.800 30.080 31.823 0.095 0.000 0.645 308 V HN 0.237 nan 8.190 nan 0.000 0.449 309 S N 0.188 115.875 115.700 -0.022 0.000 2.383 309 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 309 S C 2.064 176.670 174.600 0.010 0.000 1.030 309 S CA 1.826 60.026 58.200 -0.000 0.000 1.002 309 S CB -0.705 62.490 63.200 -0.009 0.000 0.829 309 S HN 0.475 nan 8.310 nan 0.000 0.467 310 L N 1.762 122.979 121.223 -0.010 0.000 2.072 310 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 310 L C 2.864 179.750 176.870 0.026 0.000 1.079 310 L CA 1.740 56.579 54.840 -0.001 0.000 0.752 310 L CB -0.638 41.408 42.059 -0.021 0.000 0.906 310 L HN 0.636 nan 8.230 nan 0.000 0.436 311 S N -0.886 114.835 115.700 0.036 0.000 2.406 311 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 311 S C 1.647 176.281 174.600 0.055 0.000 1.020 311 S CA 0.907 59.143 58.200 0.058 0.000 0.965 311 S CB -0.535 62.715 63.200 0.083 0.000 0.798 311 S HN 0.424 nan 8.310 nan 0.000 0.488 312 N N 2.893 121.623 118.700 0.049 0.000 2.104 312 N HA 0.024 4.764 4.740 -0.000 0.000 0.190 312 N C 1.933 177.467 175.510 0.039 0.000 1.024 312 N CA 1.649 54.724 53.050 0.041 0.000 0.853 312 N CB -0.964 37.551 38.487 0.046 0.000 1.008 312 N HN 0.614 nan 8.380 nan 0.000 0.424 313 A N 0.699 123.555 122.820 0.059 0.000 1.898 313 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 313 A C 2.333 179.988 177.584 0.118 0.000 1.181 313 A CA 1.826 53.925 52.037 0.102 0.000 0.620 313 A CB -0.838 18.223 19.000 0.102 0.000 0.819 313 A HN 0.311 nan 8.150 nan 0.000 0.442 314 A N -0.493 122.380 122.820 0.087 0.000 1.933 314 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 314 A C 2.219 179.786 177.584 -0.029 0.000 1.175 314 A CA 1.777 53.857 52.037 0.072 0.000 0.628 314 A CB -0.929 18.118 19.000 0.078 0.000 0.814 314 A HN 0.377 nan 8.150 nan 0.000 0.444 315 V N 0.146 120.001 119.914 -0.098 0.000 2.287 315 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 315 V C 2.573 178.453 176.094 -0.356 0.000 1.053 315 V CA 2.430 64.505 62.300 -0.375 0.000 1.027 315 V CB -0.701 30.940 31.823 -0.303 0.000 0.646 315 V HN 0.830 nan 8.190 nan 0.000 0.447 316 E N -0.142 119.974 120.200 -0.139 0.000 2.077 316 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 316 E C 2.196 178.759 176.600 -0.062 0.000 0.989 316 E CA 1.451 57.806 56.400 -0.076 0.000 0.800 316 E CB -0.151 29.567 29.700 0.031 0.000 0.746 316 E HN 0.458 nan 8.360 nan 0.000 0.452 317 L N 0.972 122.194 121.223 -0.001 0.000 2.012 317 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 317 L C 2.337 179.171 176.870 -0.059 0.000 1.073 317 L CA 2.301 57.136 54.840 -0.010 0.000 0.748 317 L CB -0.674 41.386 42.059 -0.000 0.000 0.891 317 L HN 0.203 nan 8.230 nan 0.000 0.431 318 A N -1.355 121.409 122.820 -0.093 0.000 1.930 318 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 318 A C 2.188 179.760 177.584 -0.020 0.000 1.175 318 A CA 1.678 53.691 52.037 -0.040 0.000 0.627 318 A CB -0.524 18.477 19.000 0.002 0.000 0.815 318 A HN 0.664 nan 8.150 nan 0.000 0.443 319 Q N -0.320 119.406 119.800 -0.122 0.000 2.079 319 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 319 Q C 1.989 177.965 176.000 -0.040 0.000 0.974 319 Q CA 1.588 57.362 55.803 -0.048 0.000 0.840 319 Q CB -0.160 28.521 28.738 -0.094 0.000 0.898 319 Q HN 0.624 nan 8.270 nan 0.000 0.430 320 K N 0.345 120.696 120.400 -0.082 0.000 2.148 320 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 320 K C 1.655 178.219 176.600 -0.061 0.000 1.050 320 K CA 0.853 57.078 56.287 -0.103 0.000 0.942 320 K CB 0.073 32.464 32.500 -0.182 0.000 0.724 320 K HN 0.198 nan 8.250 nan 0.000 0.446 321 L N 0.698 121.901 121.223 -0.033 0.000 2.592 321 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 321 L C -0.258 176.628 176.870 0.026 0.000 1.127 321 L CA -0.198 54.631 54.840 -0.018 0.000 0.884 321 L CB -0.240 41.798 42.059 -0.034 0.000 1.065 321 L HN 0.188 nan 8.230 nan 0.000 0.457 322 N N 0.613 119.336 118.700 0.039 0.000 2.725 322 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 322 N C -0.393 175.178 175.510 0.102 0.000 1.103 322 N CA 0.820 53.910 53.050 0.067 0.000 0.707 322 N CB -1.545 36.968 38.487 0.044 0.000 1.043 322 N HN 0.285 nan 8.380 nan 0.000 0.553 323 L N 0.625 121.928 121.223 0.134 0.000 2.350 323 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 323 L C 1.220 178.224 176.870 0.224 0.000 1.099 323 L CA -0.471 54.475 54.840 0.177 0.000 0.808 323 L CB 0.717 42.884 42.059 0.179 0.000 1.149 323 L HN 0.028 nan 8.230 nan 0.000 0.442 324 E N 2.119 122.414 120.200 0.158 0.000 2.415 324 E HA 0.161 4.511 4.350 -0.000 0.000 0.262 324 E C -1.402 175.325 176.600 0.212 0.000 1.038 324 E CA 0.356 56.816 56.400 0.099 0.000 0.921 324 E CB 0.673 30.384 29.700 0.017 0.000 0.950 324 E HN 0.431 nan 8.360 nan 0.000 0.438 325 Y N -0.992 119.339 120.300 0.051 0.000 2.581 325 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 325 Y C -1.204 174.726 175.900 0.050 0.000 1.108 325 Y CA -1.359 56.784 58.100 0.073 0.000 1.033 325 Y CB 1.538 40.052 38.460 0.091 0.000 1.318 325 Y HN 0.376 nan 8.280 nan 0.000 0.459 326 K N 3.293 123.814 120.400 0.202 0.000 2.565 326 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 326 K C -2.286 174.484 176.600 0.283 0.000 0.956 326 K CA -0.621 55.753 56.287 0.145 0.000 0.809 326 K CB 1.538 34.067 32.500 0.047 0.000 1.267 326 K HN 0.757 nan 8.250 nan 0.000 0.438 327 I N 5.255 125.982 120.570 0.260 0.000 2.362 327 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 327 I C -0.711 175.530 176.117 0.207 0.000 0.994 327 I CA -0.918 60.532 61.300 0.250 0.000 1.158 327 I CB 1.084 39.216 38.000 0.219 0.000 1.315 327 I HN 0.572 nan 8.210 nan 0.000 0.451 328 L N 5.855 127.217 121.223 0.232 0.000 2.276 328 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 328 L C 0.889 177.860 176.870 0.169 0.000 1.061 328 L CA 0.196 55.134 54.840 0.163 0.000 0.807 328 L CB 1.273 43.379 42.059 0.078 0.000 1.177 328 L HN 0.691 nan 8.230 nan 0.000 0.429 329 G N 1.999 110.867 108.800 0.114 0.000 2.531 329 G HA2 0.447 4.407 3.960 -0.000 0.000 0.313 329 G HA3 0.447 4.407 3.960 -0.000 0.000 0.313 329 G C 0.892 175.826 174.900 0.056 0.000 1.238 329 G CA -0.600 44.555 45.100 0.091 0.000 0.994 329 G HN 0.375 nan 8.290 nan 0.000 0.493 330 V N 0.099 120.029 119.914 0.028 0.000 2.332 330 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 330 V C 3.174 179.268 176.094 -0.000 0.000 1.055 330 V CA 2.542 64.837 62.300 -0.008 0.000 1.038 330 V CB -0.582 31.228 31.823 -0.022 0.000 0.651 330 V HN 0.678 nan 8.190 nan 0.000 0.450 331 K N 0.243 120.650 120.400 0.013 0.000 2.063 331 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 331 K C 2.329 178.938 176.600 0.016 0.000 1.048 331 K CA 2.247 58.542 56.287 0.012 0.000 0.928 331 K CB -0.656 31.854 32.500 0.017 0.000 0.713 331 K HN 0.789 nan 8.250 nan 0.000 0.442 332 E N 0.756 120.971 120.200 0.025 0.000 2.107 332 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 332 E C 2.212 178.825 176.600 0.021 0.000 0.982 332 E CA 1.389 57.806 56.400 0.027 0.000 0.809 332 E CB -0.631 29.093 29.700 0.040 0.000 0.756 332 E HN 0.591 nan 8.360 nan 0.000 0.459 333 L N 0.003 121.238 121.223 0.019 0.000 2.083 333 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 333 L C 2.761 179.636 176.870 0.009 0.000 1.083 333 L CA 1.716 56.566 54.840 0.018 0.000 0.752 333 L CB -0.261 41.807 42.059 0.016 0.000 0.899 333 L HN 0.375 nan 8.230 nan 0.000 0.433 334 E N 0.128 120.328 120.200 -0.001 0.000 2.051 334 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 334 E C 2.117 178.723 176.600 0.009 0.000 0.991 334 E CA 1.239 57.639 56.400 -0.001 0.000 0.799 334 E CB -0.002 29.695 29.700 -0.005 0.000 0.748 334 E HN 0.461 nan 8.360 nan 0.000 0.449 335 E N 0.472 120.679 120.200 0.012 0.000 2.118 335 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 335 E C 1.752 178.362 176.600 0.017 0.000 0.992 335 E CA 0.734 57.142 56.400 0.013 0.000 0.804 335 E CB 0.014 29.723 29.700 0.014 0.000 0.741 335 E HN 0.209 nan 8.360 nan 0.000 0.458 336 L N 0.367 121.603 121.223 0.022 0.000 2.610 336 L HA 0.013 4.353 4.340 -0.000 0.000 0.232 336 L C 0.153 177.043 176.870 0.035 0.000 1.149 336 L CA 0.253 55.110 54.840 0.028 0.000 0.872 336 L CB -0.200 41.881 42.059 0.037 0.000 0.992 336 L HN 0.059 nan 8.230 nan 0.000 0.447 337 K N -0.415 120.003 120.400 0.030 0.000 3.035 337 K HA -0.214 4.106 4.320 -0.000 0.000 0.262 337 K C 0.144 176.774 176.600 0.050 0.000 1.024 337 K CA 0.629 56.936 56.287 0.034 0.000 0.748 337 K CB -1.415 31.105 32.500 0.033 0.000 1.247 337 K HN 0.333 nan 8.250 nan 0.000 0.482 338 M N 0.482 120.117 119.600 0.058 0.000 3.596 338 M HA 0.026 4.506 4.480 -0.000 0.000 0.212 338 M C 1.675 178.020 176.300 0.075 0.000 1.519 338 M CA 0.486 55.844 55.300 0.097 0.000 1.670 338 M CB 0.136 32.841 32.600 0.175 0.000 1.113 338 M HN 0.422 nan 8.290 nan 0.000 0.565 339 G N 0.238 109.071 108.800 0.056 0.000 2.484 339 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 339 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 339 G C 1.465 176.386 174.900 0.034 0.000 1.130 339 G CA 0.899 46.019 45.100 0.033 0.000 0.784 339 G HN 0.656 nan 8.290 nan 0.000 0.543 340 A N 0.293 123.150 122.820 0.061 0.000 1.872 340 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 340 A C 2.164 179.781 177.584 0.056 0.000 1.187 340 A CA 1.518 53.586 52.037 0.052 0.000 0.614 340 A CB -0.674 18.352 19.000 0.043 0.000 0.826 340 A HN 0.393 nan 8.150 nan 0.000 0.442 341 Y N 0.787 121.061 120.300 -0.043 0.000 2.181 341 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 341 Y C 1.846 177.708 175.900 -0.063 0.000 1.146 341 Y CA 1.628 59.705 58.100 -0.038 0.000 1.164 341 Y CB -0.616 37.862 38.460 0.030 0.000 0.982 341 Y HN 0.198 nan 8.280 nan 0.000 0.515 342 L N -0.848 120.260 121.223 -0.191 0.000 2.141 342 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 342 L C 2.519 179.262 176.870 -0.211 0.000 1.094 342 L CA 1.435 56.107 54.840 -0.281 0.000 0.763 342 L CB -0.633 41.317 42.059 -0.182 0.000 0.908 342 L HN 0.116 nan 8.230 nan 0.000 0.437 343 S N -0.673 114.917 115.700 -0.183 0.000 2.383 343 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 343 S C 2.022 176.295 174.600 -0.545 0.000 1.026 343 S CA 0.988 59.044 58.200 -0.241 0.000 0.981 343 S CB -0.095 63.007 63.200 -0.163 0.000 0.818 343 S HN 0.164 nan 8.310 nan 0.000 0.472 344 V N 1.372 120.930 119.914 -0.593 0.000 2.343 344 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 344 V C 2.461 178.383 176.094 -0.286 0.000 1.051 344 V CA 1.936 63.842 62.300 -0.656 0.000 1.036 344 V CB -1.203 30.442 31.823 -0.296 0.000 0.654 344 V HN 0.587 nan 8.190 nan 0.000 0.451 345 G N -1.002 107.684 108.800 -0.189 0.000 2.813 345 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.209 345 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.209 345 G C 1.500 176.362 174.900 -0.063 0.000 1.150 345 G CA 0.084 45.128 45.100 -0.094 0.000 0.785 345 G HN 0.450 nan 8.290 nan 0.000 0.535 346 K N 0.196 120.548 120.400 -0.080 0.000 2.074 346 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 346 K C 2.478 179.092 176.600 0.024 0.000 1.048 346 K CA 1.214 57.488 56.287 -0.023 0.000 0.926 346 K CB -0.202 32.299 32.500 0.001 0.000 0.713 346 K HN 0.269 nan 8.250 nan 0.000 0.444 347 G N 0.312 109.149 108.800 0.062 0.000 2.920 347 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 347 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 347 G C 0.266 175.198 174.900 0.054 0.000 1.159 347 G CA -0.170 44.980 45.100 0.084 0.000 0.784 347 G HN 0.151 nan 8.290 nan 0.000 0.535 348 S N 0.037 115.763 115.700 0.043 0.000 2.585 348 S HA 0.353 4.823 4.470 -0.000 0.000 0.277 348 S C 1.734 176.309 174.600 -0.041 0.000 1.241 348 S CA -0.579 57.649 58.200 0.047 0.000 1.041 348 S CB 0.829 64.103 63.200 0.124 0.000 0.987 348 S HN 0.301 nan 8.310 nan 0.000 0.512 349 M N 2.975 122.472 119.600 -0.170 0.000 2.476 349 M HA 0.150 4.630 4.480 -0.000 0.000 0.262 349 M C -0.838 175.244 176.300 -0.365 0.000 1.079 349 M CA 0.779 55.889 55.300 -0.316 0.000 1.104 349 M CB -0.419 31.900 32.600 -0.467 0.000 1.409 349 M HN 0.533 nan 8.290 nan 0.000 0.467 350 Y N 2.176 122.481 120.300 0.008 0.000 2.341 350 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 350 Y C -2.264 173.640 175.900 0.007 0.000 0.997 350 Y CA -2.806 55.301 58.100 0.012 0.000 1.149 350 Y CB 0.122 38.594 38.460 0.022 0.000 1.171 350 Y HN 0.020 nan 8.280 nan 0.000 0.494 351 P HA 0.012 nan 4.420 nan 0.000 0.268 351 P C -0.692 176.655 177.300 0.077 0.000 1.205 351 P CA -0.242 62.901 63.100 0.070 0.000 0.771 351 P CB 0.570 32.304 31.700 0.057 0.000 0.858 352 N N 2.547 121.250 118.700 0.005 0.000 2.353 352 N HA 0.053 4.793 4.740 -0.000 0.000 0.248 352 N C -0.071 175.504 175.510 0.108 0.000 1.240 352 N CA 0.722 53.771 53.050 -0.002 0.000 0.862 352 N CB 0.034 38.328 38.487 -0.321 0.000 1.086 352 N HN 0.189 nan 8.380 nan 0.000 0.453 353 K N 1.860 122.395 120.400 0.225 0.000 2.541 353 K HA 0.288 4.608 4.320 -0.000 0.000 0.250 353 K C -1.345 175.445 176.600 0.316 0.000 0.950 353 K CA -0.495 55.934 56.287 0.236 0.000 0.805 353 K CB 1.355 33.948 32.500 0.155 0.000 1.166 353 K HN 0.413 nan 8.250 nan 0.000 0.430 354 F N 3.915 123.967 119.950 0.170 0.000 2.404 354 F HA 0.462 4.989 4.527 -0.000 0.000 0.354 354 F C -0.028 175.802 175.800 0.050 0.000 1.122 354 F CA -0.997 57.044 58.000 0.069 0.000 1.080 354 F CB 0.563 39.576 39.000 0.021 0.000 1.131 354 F HN 0.413 nan 8.300 nan 0.000 0.471 355 I N 6.148 126.696 120.570 -0.038 0.000 2.395 355 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 355 I C -0.508 175.746 176.117 0.230 0.000 1.023 355 I CA -0.134 61.231 61.300 0.110 0.000 1.350 355 I CB 0.794 38.812 38.000 0.030 0.000 1.409 355 I HN 0.597 nan 8.210 nan 0.000 0.507 356 H N 6.761 125.995 119.070 0.274 0.000 3.092 356 H HA 0.427 4.983 4.556 -0.000 0.000 0.308 356 H C -1.519 174.027 175.328 0.362 0.000 1.047 356 H CA -0.961 55.295 56.048 0.348 0.000 1.466 356 H CB 0.876 30.885 29.762 0.411 0.000 1.597 356 H HN 0.350 nan 8.280 nan 0.000 0.512 357 L N 3.531 125.138 121.223 0.640 0.000 2.344 357 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 357 L C 0.145 177.419 176.870 0.674 0.000 1.035 357 L CA -0.334 54.830 54.840 0.539 0.000 0.807 357 L CB 1.917 44.223 42.059 0.413 0.000 1.237 357 L HN 0.649 nan 8.230 nan 0.000 0.442 358 T N 1.249 116.085 114.554 0.470 0.000 2.928 358 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 358 T C -1.367 173.531 174.700 0.330 0.000 1.000 358 T CA -0.379 61.926 62.100 0.343 0.000 0.989 358 T CB 0.938 69.905 68.868 0.164 0.000 1.005 358 T HN 0.300 nan 8.240 nan 0.000 0.442 359 Y N 2.994 123.457 120.300 0.271 0.000 2.342 359 Y HA 0.667 5.217 4.550 -0.000 0.000 0.334 359 Y C -0.149 175.775 175.900 0.041 0.000 1.067 359 Y CA -0.694 57.516 58.100 0.185 0.000 1.128 359 Y CB 0.896 39.540 38.460 0.306 0.000 1.200 359 Y HN 0.459 nan 8.280 nan 0.000 0.464 360 K N 4.236 124.146 120.400 -0.817 0.000 2.482 360 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 360 K C -1.090 174.970 176.600 -0.900 0.000 0.936 360 K CA -0.580 55.317 56.287 -0.651 0.000 0.791 360 K CB 1.508 33.834 32.500 -0.291 0.000 1.213 360 K HN 0.809 nan 8.250 nan 0.000 0.428 361 S N 1.990 117.362 115.700 -0.548 0.000 2.572 361 S HA 0.128 4.598 4.470 -0.000 0.000 0.279 361 S C 0.248 174.747 174.600 -0.168 0.000 1.341 361 S CA -0.421 57.632 58.200 -0.244 0.000 1.043 361 S CB 0.919 64.132 63.200 0.020 0.000 0.887 361 S HN 0.685 nan 8.310 nan 0.000 0.516 362 K N 1.198 121.542 120.400 -0.093 0.000 2.440 362 K HA 0.512 4.832 4.320 -0.000 0.000 0.270 362 K C 1.159 177.736 176.600 -0.038 0.000 0.980 362 K CA 0.081 56.333 56.287 -0.059 0.000 0.953 362 K CB -1.031 31.454 32.500 -0.025 0.000 0.925 362 K HN 1.655 nan 8.250 nan 0.000 0.497 363 G N 0.788 109.567 108.800 -0.035 0.000 2.542 363 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.235 363 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.235 363 G C -0.800 174.084 174.900 -0.026 0.000 1.286 363 G CA 0.005 45.091 45.100 -0.024 0.000 0.904 363 G HN 0.964 nan 8.290 nan 0.000 0.577 364 D N 0.394 120.783 120.400 -0.018 0.000 2.308 364 D HA 0.400 5.040 4.640 -0.000 0.000 0.251 364 D C 0.476 176.765 176.300 -0.019 0.000 1.127 364 D CA 0.155 54.144 54.000 -0.018 0.000 0.876 364 D CB 1.874 42.666 40.800 -0.014 0.000 1.176 364 D HN 0.750 nan 8.370 nan 0.000 0.446 365 V N 2.550 122.450 119.914 -0.023 0.000 2.432 365 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 365 V C 0.675 176.757 176.094 -0.020 0.000 1.043 365 V CA -0.133 62.154 62.300 -0.021 0.000 0.925 365 V CB 0.966 32.772 31.823 -0.027 0.000 0.985 365 V HN 0.465 nan 8.190 nan 0.000 0.466 366 K N 4.586 124.974 120.400 -0.019 0.000 2.360 366 K HA 0.365 4.685 4.320 -0.000 0.000 0.196 366 K C -0.166 176.409 176.600 -0.041 0.000 1.049 366 K CA -0.150 56.122 56.287 -0.025 0.000 1.049 366 K CB 0.526 33.015 32.500 -0.018 0.000 0.881 366 K HN 0.392 nan 8.250 nan 0.000 0.542 367 K N 1.364 121.739 120.400 -0.041 0.000 2.535 367 K HA 0.344 4.664 4.320 -0.000 0.000 0.251 367 K C -1.381 175.191 176.600 -0.047 0.000 0.942 367 K CA -0.368 55.878 56.287 -0.069 0.000 0.798 367 K CB 2.294 34.761 32.500 -0.056 0.000 1.267 367 K HN -0.100 nan 8.250 nan 0.000 0.434 368 K N 3.289 123.652 120.400 -0.062 0.000 2.397 368 K HA 0.620 4.940 4.320 -0.000 0.000 0.253 368 K C -0.427 176.192 176.600 0.033 0.000 0.932 368 K CA -0.635 55.656 56.287 0.006 0.000 0.795 368 K CB 1.829 34.353 32.500 0.040 0.000 1.159 368 K HN 0.416 nan 8.250 nan 0.000 0.424 369 I N 1.663 122.288 120.570 0.092 0.000 2.619 369 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 369 I C -0.885 175.328 176.117 0.160 0.000 1.100 369 I CA -0.972 60.428 61.300 0.167 0.000 1.043 369 I CB 2.220 40.334 38.000 0.191 0.000 1.239 369 I HN 0.645 nan 8.210 nan 0.000 0.420 370 A N 7.336 130.272 122.820 0.195 0.000 2.318 370 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 370 A C -0.934 176.734 177.584 0.141 0.000 1.170 370 A CA -0.456 51.679 52.037 0.163 0.000 0.810 370 A CB 0.801 19.896 19.000 0.159 0.000 1.198 370 A HN 0.673 nan 8.150 nan 0.000 0.484 371 L N 3.188 124.453 121.223 0.071 0.000 2.305 371 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 371 L C -0.933 176.002 176.870 0.108 0.000 1.013 371 L CA -0.839 54.057 54.840 0.093 0.000 0.819 371 L CB 1.728 43.827 42.059 0.066 0.000 1.227 371 L HN 0.407 nan 8.230 nan 0.000 0.417 372 V N 1.996 121.977 119.914 0.112 0.000 2.448 372 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 372 V C 0.387 176.515 176.094 0.057 0.000 1.025 372 V CA -0.477 61.867 62.300 0.073 0.000 0.859 372 V CB 1.780 33.666 31.823 0.104 0.000 0.988 372 V HN 0.862 nan 8.190 nan 0.000 0.431 373 G N 2.886 111.686 108.800 0.001 0.000 2.461 373 G HA2 0.516 4.476 3.960 -0.000 0.000 0.323 373 G HA3 0.516 4.476 3.960 -0.000 0.000 0.323 373 G C -0.656 174.209 174.900 -0.058 0.000 1.229 373 G CA -0.751 44.347 45.100 -0.002 0.000 0.941 373 G HN 0.702 nan 8.290 nan 0.000 0.477 374 K N 1.078 121.455 120.400 -0.038 0.000 2.451 374 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 374 K C 0.703 177.247 176.600 -0.093 0.000 1.020 374 K CA 0.152 56.397 56.287 -0.070 0.000 1.008 374 K CB 0.422 32.894 32.500 -0.046 0.000 0.917 374 K HN 0.456 nan 8.250 nan 0.000 0.478 375 G N 6.144 114.879 108.800 -0.109 0.000 5.001 375 G HA2 0.255 4.215 3.960 -0.000 0.000 0.304 375 G HA3 0.255 4.215 3.960 -0.000 0.000 0.304 375 G C -0.523 174.345 174.900 -0.052 0.000 1.400 375 G CA -0.481 44.565 45.100 -0.091 0.000 1.029 375 G HN 0.464 nan 8.290 nan 0.000 0.584 376 I N 2.359 122.897 120.570 -0.053 0.000 2.325 376 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 376 I C 1.673 177.786 176.117 -0.007 0.000 1.019 376 I CA -0.306 60.982 61.300 -0.020 0.000 1.302 376 I CB 0.798 38.776 38.000 -0.036 0.000 1.401 376 I HN 0.257 nan 8.210 nan 0.000 0.485 377 T N 2.590 117.165 114.554 0.035 0.000 3.043 377 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 377 T C 0.170 174.974 174.700 0.173 0.000 1.094 377 T CA 0.441 62.574 62.100 0.055 0.000 1.127 377 T CB 0.058 68.928 68.868 0.004 0.000 0.905 377 T HN 0.322 nan 8.240 nan 0.000 0.490 378 F N 1.289 121.241 119.950 0.005 0.000 2.623 378 F HA 0.482 5.009 4.527 -0.000 0.000 0.323 378 F C -2.302 173.518 175.800 0.032 0.000 1.158 378 F CA -1.803 56.208 58.000 0.018 0.000 1.030 378 F CB 1.912 40.924 39.000 0.021 0.000 1.280 378 F HN -0.112 nan 8.300 nan 0.000 0.474 379 D N 2.784 122.748 120.400 -0.727 0.000 2.454 379 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 379 D C 0.623 176.448 176.300 -0.792 0.000 1.081 379 D CA 0.156 53.845 54.000 -0.519 0.000 0.864 379 D CB 1.375 42.017 40.800 -0.264 0.000 1.040 379 D HN 0.447 nan 8.370 nan 0.000 0.517 380 S N 2.189 117.604 115.700 -0.475 0.000 2.527 380 S HA 0.210 4.680 4.470 -0.000 0.000 0.222 380 S C 1.755 176.287 174.600 -0.114 0.000 0.985 380 S CA 0.559 58.629 58.200 -0.217 0.000 0.921 380 S CB 0.061 63.343 63.200 0.135 0.000 0.772 380 S HN 0.759 nan 8.310 nan 0.000 0.529 381 G N 0.661 109.402 108.800 -0.098 0.000 2.241 381 G HA2 0.118 4.078 3.960 -0.000 0.000 0.244 381 G HA3 0.118 4.078 3.960 -0.000 0.000 0.244 381 G C 1.220 176.127 174.900 0.012 0.000 0.998 381 G CA 0.308 45.386 45.100 -0.035 0.000 0.621 381 G HN 1.854 nan 8.290 nan 0.000 0.519 382 G N -0.940 107.874 108.800 0.024 0.000 2.553 382 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.242 382 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.242 382 G C 0.460 175.335 174.900 -0.041 0.000 1.277 382 G CA 0.517 45.650 45.100 0.053 0.000 0.910 382 G HN 1.048 nan 8.290 nan 0.000 0.576 383 Y N 1.254 121.533 120.300 -0.035 0.000 2.333 383 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 383 Y C 2.296 178.164 175.900 -0.053 0.000 1.144 383 Y CA 1.831 59.904 58.100 -0.045 0.000 1.228 383 Y CB -0.165 38.252 38.460 -0.072 0.000 0.985 383 Y HN 0.419 nan 8.280 nan 0.000 0.542 384 N N 1.247 119.974 118.700 0.046 0.000 3.103 384 N HA 0.108 4.848 4.740 -0.000 0.000 0.305 384 N C -0.826 174.675 175.510 -0.014 0.000 1.232 384 N CA -0.188 52.862 53.050 0.001 0.000 1.190 384 N CB -0.201 38.269 38.487 -0.027 0.000 1.461 384 N HN 0.093 nan 8.380 nan 0.000 0.538 385 L N 0.761 121.972 121.223 -0.021 0.000 2.485 385 L HA 0.042 4.382 4.340 -0.000 0.000 0.275 385 L C 0.272 177.128 176.870 -0.023 0.000 1.207 385 L CA 0.098 54.918 54.840 -0.033 0.000 0.855 385 L CB 0.468 42.499 42.059 -0.047 0.000 1.114 385 L HN 0.247 nan 8.230 nan 0.000 0.485 386 K N 5.106 125.491 120.400 -0.025 0.000 2.081 386 K HA 0.180 4.500 4.320 -0.000 0.000 0.230 386 K C 0.509 177.103 176.600 -0.010 0.000 1.199 386 K CA 0.543 56.816 56.287 -0.022 0.000 1.130 386 K CB -0.059 32.417 32.500 -0.038 0.000 1.386 386 K HN 0.759 nan 8.250 nan 0.000 0.280 387 A N 1.358 124.172 122.820 -0.010 0.000 2.382 387 A HA 0.281 4.601 4.320 -0.000 0.000 0.228 387 A C 0.763 178.343 177.584 -0.007 0.000 1.217 387 A CA -0.129 51.904 52.037 -0.006 0.000 0.923 387 A CB 0.499 19.494 19.000 -0.007 0.000 0.979 387 A HN 0.536 nan 8.150 nan 0.000 0.515 388 A N 1.243 124.058 122.820 -0.009 0.000 2.371 388 A HA 0.583 4.903 4.320 -0.000 0.000 0.257 388 A C -2.504 175.076 177.584 -0.007 0.000 1.089 388 A CA -1.400 50.632 52.037 -0.009 0.000 0.794 388 A CB -0.432 18.561 19.000 -0.011 0.000 1.029 388 A HN 0.158 nan 8.150 nan 0.000 0.488 389 P HA 0.161 nan 4.420 nan 0.000 0.258 389 P C 1.009 178.307 177.300 -0.003 0.000 1.172 389 P CA 2.066 65.163 63.100 -0.005 0.000 0.762 389 P CB 0.285 31.983 31.700 -0.005 0.000 0.764 390 G N 2.874 111.669 108.800 -0.008 0.000 2.176 390 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 390 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 390 G C 1.111 176.008 174.900 -0.005 0.000 0.979 390 G CA 0.464 45.559 45.100 -0.009 0.000 0.641 390 G HN 0.599 nan 8.290 nan 0.000 0.530 391 S N -0.309 115.388 115.700 -0.005 0.000 2.522 391 S HA 0.285 4.755 4.470 -0.000 0.000 0.227 391 S C 1.495 176.086 174.600 -0.015 0.000 0.986 391 S CA 1.182 59.380 58.200 -0.004 0.000 0.929 391 S CB -0.345 62.850 63.200 -0.008 0.000 0.769 391 S HN 1.270 nan 8.310 nan 0.000 0.529 392 M N -0.062 119.523 119.600 -0.026 0.000 2.360 392 M HA -0.174 4.306 4.480 -0.000 0.000 0.202 392 M C 0.727 176.996 176.300 -0.053 0.000 0.390 392 M CA 0.336 55.607 55.300 -0.048 0.000 0.470 392 M CB -1.744 30.817 32.600 -0.065 0.000 1.637 392 M HN 0.508 nan 8.290 nan 0.000 0.885 393 I N 1.645 122.203 120.570 -0.021 0.000 2.315 393 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 393 I C 2.218 178.382 176.117 0.077 0.000 1.125 393 I CA 2.541 63.846 61.300 0.008 0.000 1.392 393 I CB -0.047 37.990 38.000 0.061 0.000 1.065 393 I HN 0.639 nan 8.210 nan 0.000 0.424 394 D N 0.582 121.000 120.400 0.030 0.000 2.309 394 D HA -0.236 4.404 4.640 -0.000 0.000 0.212 394 D C 1.934 178.189 176.300 -0.075 0.000 0.968 394 D CA 0.919 54.928 54.000 0.015 0.000 0.882 394 D CB -0.410 40.375 40.800 -0.024 0.000 0.918 394 D HN 0.462 nan 8.370 nan 0.000 0.503 395 L N -0.733 120.382 121.223 -0.180 0.000 2.567 395 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 395 L C 1.785 178.497 176.870 -0.263 0.000 1.119 395 L CA 0.261 54.828 54.840 -0.455 0.000 0.871 395 L CB -0.117 41.536 42.059 -0.677 0.000 1.036 395 L HN -0.214 nan 8.230 nan 0.000 0.459 396 M N 0.226 119.812 119.600 -0.024 0.000 2.686 396 M HA -0.074 4.406 4.480 -0.000 0.000 0.246 396 M C 1.824 178.220 176.300 0.160 0.000 1.096 396 M CA 0.773 56.082 55.300 0.014 0.000 1.076 396 M CB -0.906 31.454 32.600 -0.401 0.000 1.504 396 M HN 0.437 nan 8.290 nan 0.000 0.524 397 K N 0.601 121.159 120.400 0.263 0.000 2.360 397 K HA -0.173 4.146 4.320 -0.000 0.000 0.201 397 K C 1.452 178.165 176.600 0.189 0.000 1.046 397 K CA 1.318 57.738 56.287 0.222 0.000 0.940 397 K CB -0.957 31.605 32.500 0.103 0.000 0.748 397 K HN 0.493 nan 8.250 nan 0.000 0.465 398 F N 0.037 119.938 119.950 -0.082 0.000 2.773 398 F HA 0.248 4.775 4.527 -0.000 0.000 0.304 398 F C 0.736 176.525 175.800 -0.018 0.000 1.129 398 F CA -0.647 57.331 58.000 -0.037 0.000 1.378 398 F CB 0.161 39.129 39.000 -0.054 0.000 1.095 398 F HN -0.147 nan 8.300 nan 0.000 0.565 399 D N 1.858 122.153 120.400 -0.176 0.000 2.363 399 D HA -0.026 4.614 4.640 -0.000 0.000 0.226 399 D C 1.407 177.574 176.300 -0.221 0.000 1.020 399 D CA 0.717 54.520 54.000 -0.328 0.000 0.892 399 D CB 0.057 40.762 40.800 -0.159 0.000 0.900 399 D HN 0.496 nan 8.370 nan 0.000 0.531 400 M N -2.379 117.130 119.600 -0.152 0.000 2.475 400 M HA 0.389 4.869 4.480 -0.000 0.000 0.283 400 M C 1.405 177.640 176.300 -0.107 0.000 1.165 400 M CA -0.157 55.079 55.300 -0.107 0.000 0.976 400 M CB 0.187 32.751 32.600 -0.060 0.000 1.428 400 M HN -0.328 nan 8.290 nan 0.000 0.495 401 S N 1.521 117.123 115.700 -0.164 0.000 2.402 401 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 401 S C 1.962 176.527 174.600 -0.058 0.000 1.030 401 S CA 1.822 59.963 58.200 -0.100 0.000 1.003 401 S CB -0.793 62.322 63.200 -0.141 0.000 0.813 401 S HN 0.802 nan 8.310 nan 0.000 0.477 402 G N -0.104 108.650 108.800 -0.077 0.000 2.394 402 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 402 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 402 G C 1.724 176.620 174.900 -0.006 0.000 1.165 402 G CA 0.910 45.997 45.100 -0.022 0.000 0.784 402 G HN 0.615 nan 8.290 nan 0.000 0.535 403 C N 1.145 120.424 119.300 -0.035 0.000 2.425 403 C HA 0.236 4.696 4.460 -0.000 0.000 0.277 403 C C 3.371 178.361 174.990 -0.001 0.000 1.280 403 C CA 1.610 60.614 59.018 -0.024 0.000 1.744 403 C CB -1.032 26.675 27.740 -0.056 0.000 1.989 403 C HN 0.502 nan 8.230 nan 0.000 0.491 404 A N 0.312 123.116 122.820 -0.027 0.000 1.969 404 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 404 A C 2.477 180.060 177.584 -0.001 0.000 1.169 404 A CA 2.025 54.036 52.037 -0.044 0.000 0.635 404 A CB -1.014 17.930 19.000 -0.093 0.000 0.810 404 A HN 0.883 nan 8.150 nan 0.000 0.445 405 A N -0.691 122.140 122.820 0.018 0.000 1.930 405 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 405 A C 2.194 179.823 177.584 0.075 0.000 1.175 405 A CA 1.597 53.657 52.037 0.037 0.000 0.627 405 A CB -0.745 18.289 19.000 0.057 0.000 0.815 405 A HN 0.335 nan 8.150 nan 0.000 0.443 406 V N 0.142 120.119 119.914 0.106 0.000 2.358 406 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 406 V C 2.547 178.750 176.094 0.182 0.000 1.047 406 V CA 1.845 64.264 62.300 0.198 0.000 1.035 406 V CB -0.650 31.289 31.823 0.193 0.000 0.658 406 V HN 0.566 nan 8.190 nan 0.000 0.452 407 L N 0.183 121.477 121.223 0.118 0.000 2.056 407 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 407 L C 2.674 179.615 176.870 0.117 0.000 1.078 407 L CA 1.709 56.613 54.840 0.106 0.000 0.749 407 L CB -1.224 40.960 42.059 0.208 0.000 0.901 407 L HN 0.455 nan 8.230 nan 0.000 0.433 408 G N -0.807 108.093 108.800 0.166 0.000 2.442 408 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.219 408 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.219 408 G C 1.824 176.774 174.900 0.084 0.000 1.141 408 G CA 0.919 46.105 45.100 0.143 0.000 0.763 408 G HN 0.477 nan 8.290 nan 0.000 0.554 409 C N 0.919 120.252 119.300 0.057 0.000 2.432 409 C HA 0.195 4.655 4.460 -0.000 0.000 0.277 409 C C 3.450 178.424 174.990 -0.027 0.000 1.249 409 C CA 1.567 60.628 59.018 0.071 0.000 1.725 409 C CB -1.112 26.746 27.740 0.197 0.000 2.028 409 C HN 0.566 nan 8.230 nan 0.000 0.477 410 A N -0.861 121.736 122.820 -0.372 0.000 1.948 410 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 410 A C 2.054 179.399 177.584 -0.399 0.000 1.177 410 A CA 2.103 53.560 52.037 -0.966 0.000 0.636 410 A CB -1.253 17.020 19.000 -1.212 0.000 0.815 410 A HN 0.865 nan 8.150 nan 0.000 0.449 411 Y N 0.065 120.206 120.300 -0.266 0.000 2.145 411 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 411 Y C 2.552 178.414 175.900 -0.064 0.000 1.145 411 Y CA 1.639 59.646 58.100 -0.155 0.000 1.148 411 Y CB -0.813 37.562 38.460 -0.141 0.000 0.981 411 Y HN 0.368 nan 8.280 nan 0.000 0.507 412 C N -0.683 118.536 119.300 -0.134 0.000 2.432 412 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 412 C C 2.796 177.681 174.990 -0.176 0.000 1.249 412 C CA 1.149 60.104 59.018 -0.105 0.000 1.725 412 C CB -1.239 26.529 27.740 0.047 0.000 2.028 412 C HN 0.512 nan 8.230 nan 0.000 0.477 413 V N 1.417 121.227 119.914 -0.172 0.000 2.343 413 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 413 V C 2.686 178.495 176.094 -0.476 0.000 1.051 413 V CA 2.374 64.507 62.300 -0.278 0.000 1.036 413 V CB -1.554 30.192 31.823 -0.128 0.000 0.654 413 V HN 0.663 nan 8.190 nan 0.000 0.451 414 G N -0.644 107.936 108.800 -0.366 0.000 2.450 414 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 414 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 414 G C 1.665 176.432 174.900 -0.222 0.000 1.130 414 G CA 1.612 46.571 45.100 -0.236 0.000 0.760 414 G HN 0.494 nan 8.290 nan 0.000 0.557 415 T N 0.725 115.073 114.554 -0.343 0.000 2.901 415 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 415 T C 2.346 176.956 174.700 -0.149 0.000 1.035 415 T CA 0.397 62.322 62.100 -0.292 0.000 1.142 415 T CB -0.078 68.495 68.868 -0.491 0.000 0.869 415 T HN 0.130 nan 8.240 nan 0.000 0.442 416 L N 0.344 121.486 121.223 -0.136 0.000 2.341 416 L HA 0.191 4.531 4.340 -0.000 0.000 0.214 416 L C 0.471 177.307 176.870 -0.056 0.000 1.115 416 L CA 0.389 55.192 54.840 -0.062 0.000 0.820 416 L CB -0.363 41.685 42.059 -0.018 0.000 0.944 416 L HN 0.218 nan 8.230 nan 0.000 0.452 417 K N 0.059 120.389 120.400 -0.116 0.000 3.653 417 K HA -0.137 4.183 4.320 -0.000 0.000 0.275 417 K C -2.215 174.432 176.600 0.079 0.000 0.962 417 K CA -0.245 56.049 56.287 0.011 0.000 0.773 417 K CB -1.498 31.074 32.500 0.120 0.000 1.463 417 K HN 0.255 nan 8.250 nan 0.000 0.450 418 P HA 0.014 nan 4.420 nan 0.000 0.270 418 P C -0.067 177.337 177.300 0.174 0.000 1.223 418 P CA 0.224 63.361 63.100 0.062 0.000 0.785 418 P CB 0.671 32.378 31.700 0.012 0.000 0.923 419 E N 0.975 121.238 120.200 0.104 0.000 2.318 419 E HA 0.138 4.488 4.350 -0.000 0.000 0.265 419 E C 0.388 177.030 176.600 0.070 0.000 1.069 419 E CA -0.529 55.923 56.400 0.086 0.000 0.893 419 E CB 0.216 29.944 29.700 0.046 0.000 1.076 419 E HN 0.388 nan 8.360 nan 0.000 0.414 420 N N -1.388 117.340 118.700 0.046 0.000 2.948 420 N HA -0.162 4.578 4.740 -0.000 0.000 0.239 420 N C -0.568 174.955 175.510 0.023 0.000 0.954 420 N CA 1.173 54.236 53.050 0.022 0.000 0.941 420 N CB -1.715 36.779 38.487 0.011 0.000 1.101 420 N HN 0.303 nan 8.380 nan 0.000 0.579 421 V N -2.388 117.561 119.914 0.060 0.000 3.001 421 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 421 V C 0.043 176.165 176.094 0.047 0.000 1.099 421 V CA -0.844 61.492 62.300 0.060 0.000 0.989 421 V CB 2.999 34.878 31.823 0.092 0.000 1.040 421 V HN 0.172 nan 8.190 nan 0.000 0.434 422 E N 2.544 122.749 120.200 0.009 0.000 2.246 422 E HA 0.584 4.934 4.350 -0.000 0.000 0.266 422 E C -1.861 174.687 176.600 -0.087 0.000 0.880 422 E CA -0.795 55.574 56.400 -0.052 0.000 0.762 422 E CB 1.961 31.613 29.700 -0.079 0.000 1.180 422 E HN 0.729 nan 8.360 nan 0.000 0.416 423 I N 4.067 124.561 120.570 -0.126 0.000 2.465 423 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 423 I C -0.410 175.403 176.117 -0.508 0.000 1.014 423 I CA -0.721 60.402 61.300 -0.295 0.000 1.093 423 I CB 1.361 39.135 38.000 -0.376 0.000 1.267 423 I HN 0.602 nan 8.210 nan 0.000 0.431 424 H N 6.070 125.015 119.070 -0.208 0.000 2.504 424 H HA 0.423 4.979 4.556 -0.000 0.000 0.322 424 H C -1.129 174.088 175.328 -0.185 0.000 1.055 424 H CA -0.310 55.726 56.048 -0.021 0.000 1.231 424 H CB 1.404 31.212 29.762 0.076 0.000 1.417 424 H HN 0.301 nan 8.280 nan 0.000 0.472 425 F N 3.935 124.066 119.950 0.302 0.000 2.385 425 F HA 0.364 4.891 4.527 -0.000 0.000 0.360 425 F C 0.115 176.011 175.800 0.159 0.000 1.122 425 F CA -0.566 57.554 58.000 0.200 0.000 1.090 425 F CB 1.021 40.127 39.000 0.176 0.000 1.150 425 F HN 0.167 nan 8.300 nan 0.000 0.472 426 L N 2.654 123.985 121.223 0.180 0.000 2.381 426 L HA 0.708 5.048 4.340 -0.000 0.000 0.268 426 L C -0.409 176.338 176.870 -0.205 0.000 0.997 426 L CA -0.704 54.119 54.840 -0.027 0.000 0.818 426 L CB 2.339 44.386 42.059 -0.021 0.000 1.310 426 L HN 0.556 nan 8.230 nan 0.000 0.416 427 S N 1.390 116.786 115.700 -0.506 0.000 2.603 427 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 427 S C -0.853 173.164 174.600 -0.971 0.000 1.168 427 S CA -0.432 57.435 58.200 -0.555 0.000 0.963 427 S CB 1.695 64.741 63.200 -0.257 0.000 1.078 427 S HN 0.691 nan 8.310 nan 0.000 0.477 428 A N 4.530 126.756 122.820 -0.990 0.000 2.527 428 A HA 0.579 4.899 4.320 -0.000 0.000 0.313 428 A C -0.145 177.131 177.584 -0.513 0.000 1.410 428 A CA -0.320 51.042 52.037 -1.125 0.000 1.060 428 A CB -0.341 17.804 19.000 -1.425 0.000 1.137 428 A HN 0.767 nan 8.150 nan 0.000 0.542 429 V N 2.700 122.533 119.914 -0.136 0.000 2.465 429 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 429 V C 0.561 176.810 176.094 0.258 0.000 1.045 429 V CA -0.103 62.224 62.300 0.045 0.000 0.938 429 V CB 0.093 31.925 31.823 0.016 0.000 0.986 429 V HN 1.233 nan 8.190 nan 0.000 0.467 430 C N 2.285 121.696 119.300 0.184 0.000 3.272 430 C HA 0.786 5.246 4.460 -0.000 0.000 0.363 430 C C -0.939 174.118 174.990 0.113 0.000 1.514 430 C CA -0.878 58.240 59.018 0.167 0.000 1.185 430 C CB 1.687 29.540 27.740 0.189 0.000 1.716 430 C HN 0.876 nan 8.230 nan 0.000 0.440 431 E N 0.890 121.162 120.200 0.121 0.000 2.256 431 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 431 E C -1.580 175.096 176.600 0.127 0.000 0.877 431 E CA -0.238 56.248 56.400 0.144 0.000 0.757 431 E CB 1.513 31.344 29.700 0.220 0.000 1.183 431 E HN 0.652 nan 8.360 nan 0.000 0.418 432 N N 5.242 124.008 118.700 0.111 0.000 2.500 432 N HA 0.213 4.953 4.740 -0.000 0.000 0.236 432 N C -1.087 174.505 175.510 0.136 0.000 1.022 432 N CA -0.066 53.047 53.050 0.105 0.000 0.935 432 N CB 0.353 38.883 38.487 0.072 0.000 1.147 432 N HN 0.421 nan 8.380 nan 0.000 0.512 433 M N 1.531 121.220 119.600 0.148 0.000 2.727 433 M HA 0.472 4.952 4.480 -0.000 0.000 0.300 433 M C -0.662 175.682 176.300 0.073 0.000 1.246 433 M CA -1.060 54.319 55.300 0.132 0.000 0.835 433 M CB 1.641 34.318 32.600 0.128 0.000 1.755 433 M HN -0.049 nan 8.290 nan 0.000 0.473 434 V N 0.689 120.598 119.914 -0.009 0.000 2.398 434 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 434 V C -0.088 175.961 176.094 -0.075 0.000 1.026 434 V CA -0.204 61.996 62.300 -0.167 0.000 0.868 434 V CB 1.449 33.069 31.823 -0.339 0.000 0.982 434 V HN 0.964 nan 8.190 nan 0.000 0.443 435 S N 2.956 118.669 115.700 0.022 0.000 2.611 435 S HA 0.341 4.811 4.470 -0.000 0.000 0.268 435 S C 0.603 175.315 174.600 0.188 0.000 1.156 435 S CA -0.250 58.002 58.200 0.085 0.000 0.817 435 S CB 1.724 64.969 63.200 0.075 0.000 1.122 435 S HN 0.848 nan 8.310 nan 0.000 0.466 436 K N 1.303 121.778 120.400 0.125 0.000 2.280 436 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 436 K C 0.777 177.439 176.600 0.102 0.000 1.047 436 K CA 1.887 58.244 56.287 0.117 0.000 0.942 436 K CB -0.554 31.984 32.500 0.064 0.000 0.739 436 K HN 0.515 nan 8.250 nan 0.000 0.457 437 N N 0.499 119.259 118.700 0.100 0.000 2.336 437 N HA 0.044 4.783 4.740 -0.000 0.000 0.189 437 N C -0.616 174.964 175.510 0.117 0.000 1.113 437 N CA -0.300 52.798 53.050 0.080 0.000 0.858 437 N CB 0.611 39.127 38.487 0.047 0.000 0.970 437 N HN 0.042 nan 8.380 nan 0.000 0.471 438 S N 0.919 116.740 115.700 0.201 0.000 2.585 438 S HA 0.046 4.516 4.470 -0.000 0.000 0.273 438 S C -0.180 174.585 174.600 0.275 0.000 1.339 438 S CA -0.690 57.680 58.200 0.284 0.000 1.028 438 S CB 0.202 63.669 63.200 0.445 0.000 0.906 438 S HN 0.293 nan 8.310 nan 0.000 0.528 439 Y N 1.384 121.727 120.300 0.072 0.000 2.550 439 Y HA 0.478 5.028 4.550 -0.000 0.000 0.343 439 Y C 0.024 175.938 175.900 0.023 0.000 1.245 439 Y CA -0.892 57.227 58.100 0.031 0.000 1.462 439 Y CB 0.145 38.623 38.460 0.030 0.000 1.340 439 Y HN 0.455 nan 8.280 nan 0.000 0.604 440 R N 2.865 123.291 120.500 -0.123 0.000 2.778 440 R HA 0.482 4.822 4.340 -0.000 0.000 0.277 440 R C -2.712 173.407 176.300 -0.301 0.000 0.977 440 R CA -2.280 53.652 56.100 -0.279 0.000 0.950 440 R CB 0.995 31.135 30.300 -0.267 0.000 1.165 440 R HN 0.468 nan 8.270 nan 0.000 0.474 441 P HA -0.052 nan 4.420 nan 0.000 0.261 441 P C 0.553 177.772 177.300 -0.136 0.000 1.173 441 P CA 1.155 64.140 63.100 -0.193 0.000 0.760 441 P CB 0.533 32.156 31.700 -0.130 0.000 0.783 442 G N 2.417 111.159 108.800 -0.097 0.000 2.279 442 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 442 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 442 G C -0.053 174.822 174.900 -0.041 0.000 1.015 442 G CA -0.269 44.794 45.100 -0.062 0.000 0.621 442 G HN 0.507 nan 8.290 nan 0.000 0.506 443 D N 0.753 121.128 120.400 -0.042 0.000 2.478 443 D HA 0.411 5.051 4.640 -0.000 0.000 0.234 443 D C 0.695 177.022 176.300 0.045 0.000 1.154 443 D CA 0.555 54.559 54.000 0.007 0.000 0.874 443 D CB 0.694 41.526 40.800 0.053 0.000 1.198 443 D HN 0.401 nan 8.370 nan 0.000 0.455 444 I N 3.072 123.672 120.570 0.050 0.000 2.362 444 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 444 I C 0.209 176.376 176.117 0.084 0.000 0.994 444 I CA -0.668 60.677 61.300 0.075 0.000 1.158 444 I CB 0.859 38.898 38.000 0.066 0.000 1.315 444 I HN 0.208 nan 8.210 nan 0.000 0.451 445 I N 1.830 122.465 120.570 0.109 0.000 3.002 445 I HA 0.682 4.852 4.170 -0.000 0.000 0.310 445 I C -0.891 175.292 176.117 0.111 0.000 1.087 445 I CA -0.497 60.865 61.300 0.102 0.000 1.017 445 I CB 2.552 40.620 38.000 0.113 0.000 1.226 445 I HN 0.279 nan 8.210 nan 0.000 0.443 446 T N 2.834 117.444 114.554 0.094 0.000 2.809 446 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 446 T C 0.064 174.826 174.700 0.103 0.000 0.992 446 T CA -0.390 61.769 62.100 0.099 0.000 0.957 446 T CB 1.494 70.406 68.868 0.073 0.000 0.942 446 T HN 0.857 nan 8.240 nan 0.000 0.439 447 A N 2.023 124.926 122.820 0.139 0.000 2.280 447 A HA 0.546 4.866 4.320 -0.000 0.000 0.268 447 A C 1.578 179.233 177.584 0.117 0.000 1.111 447 A CA -0.226 51.891 52.037 0.133 0.000 0.814 447 A CB 0.075 19.203 19.000 0.214 0.000 1.093 447 A HN 0.923 nan 8.150 nan 0.000 0.498 448 S N -0.110 115.653 115.700 0.105 0.000 2.522 448 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 448 S C 0.798 175.445 174.600 0.078 0.000 0.986 448 S CA 0.857 59.107 58.200 0.083 0.000 0.929 448 S CB -0.497 62.750 63.200 0.078 0.000 0.769 448 S HN 0.844 nan 8.310 nan 0.000 0.529 449 N N 1.040 119.806 118.700 0.109 0.000 2.314 449 N HA 0.273 5.013 4.740 -0.000 0.000 0.200 449 N C 1.175 176.713 175.510 0.046 0.000 1.135 449 N CA 0.446 53.535 53.050 0.066 0.000 0.835 449 N CB -0.345 38.176 38.487 0.058 0.000 0.989 449 N HN 0.496 nan 8.380 nan 0.000 0.478 450 G N -0.014 108.825 108.800 0.065 0.000 2.199 450 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 450 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 450 G C -0.177 174.757 174.900 0.056 0.000 0.982 450 G CA 0.093 45.222 45.100 0.049 0.000 0.632 450 G HN 0.450 nan 8.290 nan 0.000 0.529 451 K N 2.333 122.778 120.400 0.075 0.000 2.416 451 K HA 0.378 4.698 4.320 -0.000 0.000 0.283 451 K C 0.932 177.610 176.600 0.131 0.000 1.037 451 K CA 0.713 57.041 56.287 0.069 0.000 0.995 451 K CB 0.510 33.024 32.500 0.024 0.000 0.938 451 K HN 0.451 nan 8.250 nan 0.000 0.475 452 T N 0.501 115.118 114.554 0.105 0.000 2.909 452 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 452 T C 0.232 175.033 174.700 0.169 0.000 1.005 452 T CA -0.741 61.435 62.100 0.126 0.000 1.084 452 T CB 0.618 69.544 68.868 0.097 0.000 0.975 452 T HN 0.364 nan 8.240 nan 0.000 0.509 453 I N 1.512 122.199 120.570 0.194 0.000 2.499 453 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 453 I C -0.074 176.153 176.117 0.183 0.000 1.048 453 I CA -0.808 60.642 61.300 0.249 0.000 1.062 453 I CB 2.288 40.496 38.000 0.346 0.000 1.238 453 I HN 0.774 nan 8.210 nan 0.000 0.426 454 E N 6.180 126.478 120.200 0.164 0.000 2.130 454 E HA 0.342 4.692 4.350 -0.000 0.000 0.284 454 E C -1.174 175.476 176.600 0.082 0.000 1.018 454 E CA -0.616 55.853 56.400 0.115 0.000 0.817 454 E CB 1.263 31.032 29.700 0.114 0.000 1.078 454 E HN 0.377 nan 8.360 nan 0.000 0.396 455 V N 5.095 125.043 119.914 0.057 0.000 2.439 455 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 455 V C 1.157 177.230 176.094 -0.035 0.000 1.040 455 V CA 0.664 62.971 62.300 0.011 0.000 1.002 455 V CB 1.098 32.921 31.823 -0.001 0.000 1.000 455 V HN 0.936 nan 8.190 nan 0.000 0.477 456 G N 3.797 112.571 108.800 -0.043 0.000 2.921 456 G HA2 0.062 4.022 3.960 -0.000 0.000 0.213 456 G HA3 0.062 4.022 3.960 -0.000 0.000 0.213 456 G C 0.484 175.342 174.900 -0.070 0.000 1.143 456 G CA 0.039 45.111 45.100 -0.046 0.000 0.764 456 G HN 0.595 nan 8.290 nan 0.000 0.542 457 N N 0.025 118.670 118.700 -0.092 0.000 2.616 457 N HA 0.037 4.777 4.740 -0.000 0.000 0.281 457 N C 1.111 176.549 175.510 -0.120 0.000 1.145 457 N CA 0.336 53.330 53.050 -0.095 0.000 0.919 457 N CB 1.255 39.703 38.487 -0.065 0.000 1.509 457 N HN -0.026 nan 8.380 nan 0.000 0.537 458 T N -0.783 113.656 114.554 -0.193 0.000 3.007 458 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 458 T C 1.043 175.754 174.700 0.018 0.000 1.107 458 T CA 1.110 63.038 62.100 -0.286 0.000 1.118 458 T CB 0.054 68.658 68.868 -0.440 0.000 0.889 458 T HN 0.339 nan 8.240 nan 0.000 0.506 459 D N 1.803 122.196 120.400 -0.011 0.000 2.363 459 D HA 0.183 4.823 4.640 -0.000 0.000 0.220 459 D C 1.275 177.578 176.300 0.004 0.000 0.994 459 D CA 0.318 54.321 54.000 0.006 0.000 0.890 459 D CB -0.383 40.407 40.800 -0.017 0.000 0.906 459 D HN 0.572 nan 8.370 nan 0.000 0.530 460 A N 1.050 123.865 122.820 -0.008 0.000 3.197 460 A HA 0.098 4.418 4.320 -0.000 0.000 0.263 460 A C 1.476 179.049 177.584 -0.019 0.000 1.524 460 A CA -0.262 51.751 52.037 -0.040 0.000 1.176 460 A CB -0.362 18.579 19.000 -0.097 0.000 1.096 460 A HN 0.195 nan 8.150 nan 0.000 0.655 461 E N 0.020 120.243 120.200 0.038 0.000 2.318 461 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 461 E C 1.496 178.098 176.600 0.003 0.000 0.998 461 E CA 1.197 57.639 56.400 0.070 0.000 0.859 461 E CB -0.717 29.050 29.700 0.113 0.000 0.812 461 E HN 0.376 nan 8.360 nan 0.000 0.492 462 G N 2.657 111.448 108.800 -0.015 0.000 2.422 462 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 462 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 462 G C 1.888 176.773 174.900 -0.025 0.000 1.146 462 G CA 1.120 46.207 45.100 -0.022 0.000 0.769 462 G HN 0.459 nan 8.290 nan 0.000 0.547 463 R N 0.190 120.663 120.500 -0.045 0.000 2.148 463 R HA 0.185 4.525 4.340 -0.000 0.000 0.223 463 R C 2.216 178.533 176.300 0.027 0.000 1.088 463 R CA 0.802 56.890 56.100 -0.020 0.000 0.985 463 R CB -0.572 29.655 30.300 -0.121 0.000 0.880 463 R HN 0.369 nan 8.270 nan 0.000 0.451 464 L N 1.712 122.911 121.223 -0.039 0.000 2.027 464 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 464 L C 2.866 179.730 176.870 -0.009 0.000 1.074 464 L CA 1.981 56.822 54.840 0.002 0.000 0.745 464 L CB -0.855 41.208 42.059 0.007 0.000 0.898 464 L HN 0.452 nan 8.230 nan 0.000 0.433 465 T N -2.006 112.545 114.554 -0.005 0.000 2.812 465 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 465 T C 1.906 176.538 174.700 -0.114 0.000 1.042 465 T CA 0.712 62.797 62.100 -0.025 0.000 1.140 465 T CB -0.517 68.328 68.868 -0.037 0.000 0.870 465 T HN 0.177 nan 8.240 nan 0.000 0.445 466 L N 1.237 122.410 121.223 -0.083 0.000 2.083 466 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 466 L C 3.375 180.181 176.870 -0.107 0.000 1.083 466 L CA 1.170 55.971 54.840 -0.065 0.000 0.752 466 L CB -0.884 41.171 42.059 -0.006 0.000 0.899 466 L HN 0.403 nan 8.230 nan 0.000 0.433 467 A N 0.044 122.732 122.820 -0.220 0.000 1.873 467 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 467 A C 2.011 179.396 177.584 -0.331 0.000 1.193 467 A CA 2.334 53.997 52.037 -0.624 0.000 0.629 467 A CB -0.645 17.572 19.000 -1.306 0.000 0.826 467 A HN 0.386 nan 8.150 nan 0.000 0.447 468 D N -0.466 119.843 120.400 -0.152 0.000 2.178 468 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 468 D C 2.220 178.583 176.300 0.105 0.000 0.974 468 D CA 1.297 55.305 54.000 0.013 0.000 0.841 468 D CB -0.297 40.569 40.800 0.111 0.000 0.953 468 D HN 0.440 nan 8.370 nan 0.000 0.478 469 A N 0.608 123.483 122.820 0.091 0.000 1.930 469 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 469 A C 2.371 180.069 177.584 0.190 0.000 1.175 469 A CA 0.734 52.894 52.037 0.206 0.000 0.627 469 A CB -0.607 18.401 19.000 0.013 0.000 0.815 469 A HN 0.181 nan 8.150 nan 0.000 0.443 470 L N -0.644 120.631 121.223 0.087 0.000 2.056 470 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 470 L C 2.518 179.436 176.870 0.080 0.000 1.078 470 L CA 0.906 55.789 54.840 0.071 0.000 0.749 470 L CB -0.594 41.453 42.059 -0.019 0.000 0.901 470 L HN 0.226 nan 8.230 nan 0.000 0.433 471 V N -0.680 119.290 119.914 0.094 0.000 2.282 471 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 471 V C 2.250 178.390 176.094 0.076 0.000 1.057 471 V CA 2.205 64.557 62.300 0.086 0.000 1.032 471 V CB -0.730 31.158 31.823 0.108 0.000 0.645 471 V HN 0.412 nan 8.190 nan 0.000 0.447 472 Y N 1.045 121.340 120.300 -0.008 0.000 2.165 472 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 472 Y C 2.394 178.271 175.900 -0.040 0.000 1.155 472 Y CA 1.830 59.900 58.100 -0.049 0.000 1.164 472 Y CB -0.398 37.999 38.460 -0.105 0.000 0.978 472 Y HN 0.166 nan 8.280 nan 0.000 0.513 473 A N -0.060 122.876 122.820 0.192 0.000 1.898 473 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 473 A C 2.151 179.726 177.584 -0.014 0.000 1.181 473 A CA 1.782 53.875 52.037 0.093 0.000 0.620 473 A CB -0.857 18.232 19.000 0.148 0.000 0.819 473 A HN 0.638 nan 8.150 nan 0.000 0.442 474 E N -0.033 120.166 120.200 -0.002 0.000 2.153 474 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 474 E C 1.762 178.318 176.600 -0.073 0.000 0.988 474 E CA 1.224 57.610 56.400 -0.022 0.000 0.811 474 E CB -0.084 29.608 29.700 -0.014 0.000 0.746 474 E HN 0.605 nan 8.360 nan 0.000 0.466 475 K N 0.033 120.357 120.400 -0.128 0.000 2.362 475 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 475 K C 1.899 178.379 176.600 -0.199 0.000 1.046 475 K CA 0.567 56.753 56.287 -0.169 0.000 0.952 475 K CB 0.051 32.412 32.500 -0.233 0.000 0.753 475 K HN 0.238 nan 8.250 nan 0.000 0.466 476 L N -0.190 120.892 121.223 -0.236 0.000 2.275 476 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 476 L C 1.050 177.847 176.870 -0.121 0.000 1.119 476 L CA 0.686 55.382 54.840 -0.239 0.000 0.790 476 L CB -0.497 41.322 42.059 -0.399 0.000 0.919 476 L HN 0.371 nan 8.230 nan 0.000 0.443 477 G N 1.060 109.812 108.800 -0.080 0.000 2.303 477 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 477 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 477 G C 0.060 174.951 174.900 -0.016 0.000 1.106 477 G CA 0.095 45.171 45.100 -0.041 0.000 0.900 477 G HN 0.231 nan 8.290 nan 0.000 0.495 478 V N -3.194 116.719 119.914 -0.001 0.000 2.997 478 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 478 V C 1.136 177.215 176.094 -0.024 0.000 1.066 478 V CA 0.151 62.465 62.300 0.023 0.000 1.039 478 V CB 1.518 33.393 31.823 0.086 0.000 1.081 478 V HN 0.083 nan 8.190 nan 0.000 0.467 479 D N -0.201 120.133 120.400 -0.110 0.000 2.183 479 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 479 D C -0.151 175.997 176.300 -0.253 0.000 0.962 479 D CA 1.836 55.660 54.000 -0.292 0.000 0.849 479 D CB 0.140 40.597 40.800 -0.571 0.000 0.978 479 D HN 0.719 nan 8.370 nan 0.000 0.488 480 Y N -0.391 119.989 120.300 0.133 0.000 2.457 480 Y HA 0.483 5.033 4.550 -0.000 0.000 0.343 480 Y C -0.264 175.750 175.900 0.189 0.000 0.994 480 Y CA -1.062 57.145 58.100 0.178 0.000 1.031 480 Y CB 2.091 40.708 38.460 0.261 0.000 1.246 480 Y HN -0.358 nan 8.280 nan 0.000 0.449 481 I N 3.720 124.519 120.570 0.380 0.000 2.406 481 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 481 I C -1.037 175.256 176.117 0.294 0.000 0.999 481 I CA -0.962 60.538 61.300 0.335 0.000 1.124 481 I CB 1.620 39.837 38.000 0.362 0.000 1.289 481 I HN 0.247 nan 8.210 nan 0.000 0.441 482 V N 4.720 124.747 119.914 0.189 0.000 2.448 482 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 482 V C -0.665 175.501 176.094 0.121 0.000 1.025 482 V CA -0.598 61.725 62.300 0.038 0.000 0.859 482 V CB 1.848 33.586 31.823 -0.141 0.000 0.988 482 V HN 0.866 nan 8.190 nan 0.000 0.431 483 D N 3.752 124.246 120.400 0.158 0.000 2.269 483 D HA 0.701 5.341 4.640 -0.000 0.000 0.244 483 D C -0.651 175.746 176.300 0.162 0.000 0.992 483 D CA -0.596 53.532 54.000 0.213 0.000 0.894 483 D CB 2.498 43.505 40.800 0.346 0.000 1.248 483 D HN 0.517 nan 8.370 nan 0.000 0.468 484 I N 0.516 121.166 120.570 0.134 0.000 2.569 484 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 484 I C -1.788 174.382 176.117 0.090 0.000 1.088 484 I CA -0.629 60.725 61.300 0.091 0.000 1.047 484 I CB 1.471 39.513 38.000 0.069 0.000 1.237 484 I HN 0.799 nan 8.210 nan 0.000 0.421 485 A N 3.398 126.267 122.820 0.081 0.000 2.532 485 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 485 A C -0.394 177.199 177.584 0.015 0.000 1.058 485 A CA -0.410 51.666 52.037 0.065 0.000 0.729 485 A CB 1.127 20.229 19.000 0.169 0.000 1.285 485 A HN 0.698 nan 8.150 nan 0.000 0.396 486 T N 1.355 115.855 114.554 -0.090 0.000 4.475 486 T HA 0.266 4.616 4.350 -0.000 0.000 0.254 486 T C 0.777 175.455 174.700 -0.037 0.000 1.160 486 T CA 0.025 62.043 62.100 -0.137 0.000 1.091 486 T CB -0.402 68.180 68.868 -0.476 0.000 1.377 486 T HN 0.565 nan 8.240 nan 0.000 1.057 487 L N 2.442 123.700 121.223 0.058 0.000 2.202 487 L HA 0.304 4.644 4.340 -0.000 0.000 0.205 487 L C 1.091 178.008 176.870 0.078 0.000 1.083 487 L CA 1.185 56.074 54.840 0.083 0.000 0.790 487 L CB 0.025 42.189 42.059 0.176 0.000 0.942 487 L HN 0.827 nan 8.230 nan 0.000 0.452 488 T N -4.881 109.738 114.554 0.107 0.000 2.971 488 T HA 0.490 4.840 4.350 -0.000 0.000 0.304 488 T C 0.838 175.618 174.700 0.134 0.000 1.038 488 T CA -0.295 61.867 62.100 0.104 0.000 1.007 488 T CB 1.257 70.186 68.868 0.102 0.000 1.055 488 T HN 0.081 nan 8.240 nan 0.000 0.451 489 G N 1.140 110.017 108.800 0.128 0.000 2.498 489 G HA2 0.108 4.068 3.960 -0.000 0.000 0.219 489 G HA3 0.108 4.068 3.960 -0.000 0.000 0.219 489 G C 1.490 176.518 174.900 0.212 0.000 1.119 489 G CA 0.537 45.736 45.100 0.164 0.000 0.766 489 G HN 1.162 nan 8.290 nan 0.000 0.552 490 A N 0.607 123.532 122.820 0.174 0.000 2.121 490 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 490 A C 2.343 180.075 177.584 0.246 0.000 1.154 490 A CA 1.308 53.467 52.037 0.204 0.000 0.679 490 A CB -0.274 18.792 19.000 0.110 0.000 0.795 490 A HN 0.299 nan 8.150 nan 0.000 0.458 491 M N -0.379 119.342 119.600 0.203 0.000 2.149 491 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 491 M C 2.003 178.379 176.300 0.126 0.000 1.064 491 M CA 1.208 56.612 55.300 0.173 0.000 1.102 491 M CB -1.405 31.288 32.600 0.154 0.000 1.369 491 M HN 0.424 nan 8.290 nan 0.000 0.408 492 L N -1.453 119.837 121.223 0.112 0.000 2.187 492 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 492 L C 1.966 178.721 176.870 -0.193 0.000 1.100 492 L CA 1.320 56.127 54.840 -0.055 0.000 0.765 492 L CB -0.635 41.332 42.059 -0.155 0.000 0.904 492 L HN 0.245 nan 8.230 nan 0.000 0.437 493 Y N -1.648 118.659 120.300 0.011 0.000 2.500 493 Y HA -0.031 4.519 4.550 -0.000 0.000 0.270 493 Y C 2.601 178.499 175.900 -0.003 0.000 1.134 493 Y CA 0.585 58.684 58.100 -0.003 0.000 1.293 493 Y CB -0.024 38.435 38.460 -0.001 0.000 1.063 493 Y HN 0.210 nan 8.280 nan 0.000 0.534 494 S N -1.056 114.725 115.700 0.135 0.000 2.527 494 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 494 S C 1.473 176.070 174.600 -0.005 0.000 1.046 494 S CA 0.316 58.563 58.200 0.077 0.000 0.929 494 S CB -0.507 62.763 63.200 0.116 0.000 0.851 494 S HN 0.313 nan 8.310 nan 0.000 0.565 495 L N 1.199 122.424 121.223 0.003 0.000 2.556 495 L HA 0.402 4.742 4.340 -0.000 0.000 0.226 495 L C 1.593 178.428 176.870 -0.058 0.000 1.089 495 L CA 0.328 55.135 54.840 -0.055 0.000 0.864 495 L CB -0.484 41.587 42.059 0.021 0.000 1.067 495 L HN 0.709 nan 8.230 nan 0.000 0.477 496 G N 1.199 109.981 108.800 -0.029 0.000 2.525 496 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.248 496 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.248 496 G C 0.646 175.564 174.900 0.030 0.000 1.238 496 G CA 0.295 45.373 45.100 -0.038 0.000 0.926 496 G HN 0.234 nan 8.290 nan 0.000 0.574 497 T N -2.761 111.826 114.554 0.055 0.000 3.065 497 T HA 0.399 4.749 4.350 -0.000 0.000 0.252 497 T C 2.166 176.948 174.700 0.137 0.000 1.099 497 T CA 1.749 63.928 62.100 0.131 0.000 1.063 497 T CB 0.249 69.230 68.868 0.189 0.000 0.948 497 T HN 0.711 nan 8.240 nan 0.000 0.506 498 S N -0.250 115.545 115.700 0.158 0.000 2.441 498 S HA 0.283 4.753 4.470 -0.000 0.000 0.224 498 S C -0.064 174.771 174.600 0.393 0.000 1.043 498 S CA -0.164 58.200 58.200 0.274 0.000 0.948 498 S CB -0.132 63.264 63.200 0.327 0.000 0.810 498 S HN 0.624 nan 8.310 nan 0.000 0.504 499 Y N 1.089 121.412 120.300 0.038 0.000 2.352 499 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 499 Y C 0.338 176.228 175.900 -0.017 0.000 0.992 499 Y CA -1.276 56.866 58.100 0.069 0.000 1.100 499 Y CB 1.126 39.633 38.460 0.078 0.000 1.192 499 Y HN 0.138 nan 8.280 nan 0.000 0.458 500 A N 2.080 124.933 122.820 0.054 0.000 2.287 500 A HA 0.686 5.006 4.320 -0.000 0.000 0.273 500 A C 0.285 177.915 177.584 0.077 0.000 1.091 500 A CA -0.044 51.954 52.037 -0.065 0.000 0.817 500 A CB 0.198 19.077 19.000 -0.201 0.000 1.069 500 A HN 0.850 nan 8.150 nan 0.000 0.492 501 G N -1.044 107.773 108.800 0.028 0.000 2.379 501 G HA2 0.532 4.492 3.960 -0.000 0.000 0.327 501 G HA3 0.532 4.492 3.960 -0.000 0.000 0.327 501 G C -1.070 173.729 174.900 -0.168 0.000 1.145 501 G CA -0.265 44.805 45.100 -0.050 0.000 0.905 501 G HN 1.259 nan 8.290 nan 0.000 0.466 502 V N 2.713 122.466 119.914 -0.269 0.000 2.540 502 V HA 0.855 4.975 4.120 -0.000 0.000 0.302 502 V C -1.296 174.609 176.094 -0.314 0.000 1.035 502 V CA -0.944 61.213 62.300 -0.238 0.000 0.873 502 V CB 1.129 32.835 31.823 -0.195 0.000 0.992 502 V HN 0.557 nan 8.190 nan 0.000 0.428 503 F N 4.182 124.097 119.950 -0.059 0.000 2.593 503 F HA 0.984 5.511 4.527 -0.000 0.000 0.320 503 F C 0.674 176.340 175.800 -0.222 0.000 1.060 503 F CA -0.042 57.980 58.000 0.038 0.000 0.940 503 F CB 2.583 41.659 39.000 0.127 0.000 1.268 503 F HN 0.807 nan 8.300 nan 0.000 0.475 504 G N 0.524 109.366 108.800 0.070 0.000 2.506 504 G HA2 0.280 4.240 3.960 -0.000 0.000 0.292 504 G HA3 0.280 4.240 3.960 -0.000 0.000 0.292 504 G C -1.363 173.615 174.900 0.129 0.000 1.425 504 G CA -0.921 44.064 45.100 -0.191 0.000 0.788 504 G HN 0.622 nan 8.290 nan 0.000 0.490 505 N N -0.388 118.447 118.700 0.226 0.000 2.214 505 N HA 0.117 4.857 4.740 -0.000 0.000 0.214 505 N C -0.074 175.542 175.510 0.178 0.000 1.132 505 N CA -0.381 52.846 53.050 0.293 0.000 0.856 505 N CB 0.644 39.382 38.487 0.419 0.000 1.020 505 N HN 0.481 nan 8.380 nan 0.000 0.509 506 N N 0.393 119.147 118.700 0.090 0.000 2.616 506 N HA 0.028 4.768 4.740 -0.000 0.000 0.281 506 N C -0.552 174.915 175.510 -0.072 0.000 1.145 506 N CA -0.084 52.993 53.050 0.044 0.000 0.919 506 N CB 1.637 40.172 38.487 0.080 0.000 1.509 506 N HN 0.052 nan 8.380 nan 0.000 0.537 507 E N 1.728 121.884 120.200 -0.073 0.000 2.072 507 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 507 E C 0.478 176.928 176.600 -0.249 0.000 0.985 507 E CA 1.479 57.749 56.400 -0.215 0.000 0.801 507 E CB 0.406 30.043 29.700 -0.104 0.000 0.750 507 E HN 0.552 nan 8.360 nan 0.000 0.452 508 E N 0.649 120.774 120.200 -0.126 0.000 2.070 508 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 508 E C 1.894 178.391 176.600 -0.171 0.000 1.004 508 E CA 0.857 57.195 56.400 -0.103 0.000 0.805 508 E CB -0.354 29.343 29.700 -0.006 0.000 0.744 508 E HN 0.171 nan 8.360 nan 0.000 0.451 509 L N 0.356 121.464 121.223 -0.193 0.000 2.027 509 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 509 L C 2.043 178.687 176.870 -0.377 0.000 1.074 509 L CA 1.476 56.124 54.840 -0.321 0.000 0.745 509 L CB -0.470 41.419 42.059 -0.282 0.000 0.898 509 L HN 0.136 nan 8.230 nan 0.000 0.433 510 I N 0.134 120.444 120.570 -0.434 0.000 2.194 510 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 510 I C 2.115 177.914 176.117 -0.530 0.000 1.093 510 I CA 1.371 62.315 61.300 -0.594 0.000 1.355 510 I CB -0.589 36.825 38.000 -0.976 0.000 1.046 510 I HN 0.383 nan 8.210 nan 0.000 0.413 511 N N 0.876 119.305 118.700 -0.452 0.000 2.166 511 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 511 N C 1.718 177.106 175.510 -0.204 0.000 1.019 511 N CA 1.205 54.068 53.050 -0.312 0.000 0.856 511 N CB -0.207 38.140 38.487 -0.234 0.000 0.993 511 N HN 0.429 nan 8.380 nan 0.000 0.426 512 K N 0.311 120.607 120.400 -0.172 0.000 2.148 512 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 512 K C 1.786 178.361 176.600 -0.041 0.000 1.050 512 K CA 0.517 56.778 56.287 -0.043 0.000 0.942 512 K CB 0.130 32.671 32.500 0.068 0.000 0.724 512 K HN 0.105 nan 8.250 nan 0.000 0.446 513 I N 1.440 121.870 120.570 -0.233 0.000 2.202 513 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 513 I C 2.253 178.258 176.117 -0.187 0.000 1.091 513 I CA 1.426 62.548 61.300 -0.296 0.000 1.368 513 I CB -0.993 36.754 38.000 -0.422 0.000 1.058 513 I HN 0.151 nan 8.210 nan 0.000 0.410 514 L N 0.087 121.185 121.223 -0.208 0.000 2.046 514 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 514 L C 2.648 179.454 176.870 -0.107 0.000 1.077 514 L CA 1.259 56.001 54.840 -0.164 0.000 0.747 514 L CB -0.728 41.210 42.059 -0.203 0.000 0.896 514 L HN 0.249 nan 8.230 nan 0.000 0.432 515 Q N 0.204 119.951 119.800 -0.089 0.000 2.124 515 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 515 Q C 2.216 178.204 176.000 -0.020 0.000 0.977 515 Q CA 2.084 57.859 55.803 -0.046 0.000 0.850 515 Q CB -0.113 28.607 28.738 -0.030 0.000 0.901 515 Q HN 0.361 nan 8.270 nan 0.000 0.429 516 S N -0.668 115.030 115.700 -0.003 0.000 2.406 516 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 516 S C 1.858 176.444 174.600 -0.022 0.000 1.020 516 S CA 0.845 59.059 58.200 0.024 0.000 0.965 516 S CB -0.386 62.864 63.200 0.084 0.000 0.798 516 S HN 0.523 nan 8.310 nan 0.000 0.488 517 S N 1.640 117.304 115.700 -0.059 0.000 2.383 517 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 517 S C 1.899 176.447 174.600 -0.087 0.000 1.026 517 S CA 1.287 59.436 58.200 -0.085 0.000 0.981 517 S CB -0.230 62.919 63.200 -0.084 0.000 0.818 517 S HN 0.495 nan 8.310 nan 0.000 0.472 518 K N 0.102 120.464 120.400 -0.064 0.000 2.025 518 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 518 K C 2.176 178.751 176.600 -0.042 0.000 1.049 518 K CA 1.871 58.125 56.287 -0.055 0.000 0.933 518 K CB -0.559 31.919 32.500 -0.036 0.000 0.714 518 K HN 0.649 nan 8.250 nan 0.000 0.438 519 T N -1.821 112.725 114.554 -0.013 0.000 3.043 519 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 519 T C 1.958 176.686 174.700 0.047 0.000 1.094 519 T CA 1.055 63.167 62.100 0.019 0.000 1.127 519 T CB -0.059 68.831 68.868 0.037 0.000 0.905 519 T HN 0.263 nan 8.240 nan 0.000 0.490 520 S N 1.535 117.254 115.700 0.031 0.000 2.496 520 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 520 S C 1.075 175.671 174.600 -0.007 0.000 0.996 520 S CA 0.155 58.390 58.200 0.060 0.000 0.927 520 S CB -0.657 62.541 63.200 -0.003 0.000 0.774 520 S HN 0.505 nan 8.310 nan 0.000 0.524 521 N N 1.633 120.254 118.700 -0.131 0.000 2.741 521 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 521 N C -1.255 174.076 175.510 -0.298 0.000 1.115 521 N CA 0.992 53.843 53.050 -0.332 0.000 0.724 521 N CB -1.348 36.695 38.487 -0.741 0.000 1.090 521 N HN 0.734 nan 8.380 nan 0.000 0.558 522 E N 0.719 120.787 120.200 -0.220 0.000 2.055 522 E HA 0.285 4.635 4.350 -0.000 0.000 0.274 522 E C -2.470 174.033 176.600 -0.161 0.000 0.949 522 E CA -1.588 54.634 56.400 -0.297 0.000 0.775 522 E CB 1.003 30.323 29.700 -0.633 0.000 1.097 522 E HN 0.092 nan 8.360 nan 0.000 0.404 523 P HA 0.090 nan 4.420 nan 0.000 0.276 523 P C -0.815 176.421 177.300 -0.108 0.000 1.235 523 P CA -0.141 62.760 63.100 -0.331 0.000 0.772 523 P CB 0.865 32.064 31.700 -0.835 0.000 0.871 524 V N 4.472 124.342 119.914 -0.073 0.000 2.760 524 V HA 0.464 4.584 4.120 -0.000 0.000 0.309 524 V C -1.137 175.099 176.094 0.236 0.000 1.077 524 V CA -0.609 61.753 62.300 0.103 0.000 0.910 524 V CB 2.621 34.470 31.823 0.044 0.000 1.008 524 V HN 0.624 nan 8.190 nan 0.000 0.424 525 W N 4.487 125.845 121.300 0.097 0.000 2.785 525 W HA 0.416 5.076 4.660 -0.000 0.000 0.333 525 W C -1.395 175.167 176.519 0.072 0.000 1.062 525 W CA -0.839 56.587 57.345 0.134 0.000 1.233 525 W CB 2.051 31.624 29.460 0.188 0.000 1.413 525 W HN 0.743 nan 8.180 nan 0.000 0.489 526 W N 7.455 128.491 121.300 -0.441 0.000 2.266 526 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 526 W C -1.376 174.994 176.519 -0.249 0.000 1.310 526 W CA -0.670 56.455 57.345 -0.367 0.000 1.207 526 W CB 0.186 29.407 29.460 -0.399 0.000 1.199 526 W HN 0.185 nan 8.180 nan 0.000 0.544 527 L N 8.775 129.862 121.223 -0.227 0.000 2.341 527 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 527 L C -1.794 174.907 176.870 -0.282 0.000 1.009 527 L CA -2.310 52.313 54.840 -0.361 0.000 0.819 527 L CB 2.356 44.092 42.059 -0.539 0.000 1.323 527 L HN 0.282 nan 8.230 nan 0.000 0.425 528 P HA 0.263 nan 4.420 nan 0.000 0.282 528 P C -0.873 176.603 177.300 0.293 0.000 1.249 528 P CA -0.224 62.871 63.100 -0.008 0.000 0.806 528 P CB 1.073 32.721 31.700 -0.087 0.000 0.984 529 I N 3.776 124.523 120.570 0.296 0.000 2.301 529 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 529 I C 0.589 176.773 176.117 0.112 0.000 1.046 529 I CA -0.515 60.953 61.300 0.279 0.000 1.282 529 I CB 0.266 38.457 38.000 0.318 0.000 1.409 529 I HN 0.127 nan 8.210 nan 0.000 0.484 530 I N 6.902 127.480 120.570 0.012 0.000 2.291 530 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 530 I C 1.129 177.116 176.117 -0.216 0.000 1.050 530 I CA -0.290 60.885 61.300 -0.209 0.000 1.245 530 I CB 0.585 38.251 38.000 -0.557 0.000 1.405 530 I HN 0.545 nan 8.210 nan 0.000 0.478 531 N N 4.111 122.747 118.700 -0.106 0.000 2.289 531 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 531 N C 1.589 177.062 175.510 -0.061 0.000 1.016 531 N CA 0.938 53.961 53.050 -0.045 0.000 0.872 531 N CB 0.016 38.495 38.487 -0.013 0.000 0.973 531 N HN 0.598 nan 8.380 nan 0.000 0.433 532 E N 0.125 120.238 120.200 -0.144 0.000 2.171 532 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 532 E C 1.005 177.639 176.600 0.057 0.000 0.997 532 E CA 1.050 57.400 56.400 -0.083 0.000 0.810 532 E CB -0.085 29.543 29.700 -0.119 0.000 0.738 532 E HN 0.600 nan 8.360 nan 0.000 0.467 533 Y N -1.092 119.236 120.300 0.047 0.000 2.516 533 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 533 Y C 2.308 178.237 175.900 0.048 0.000 1.131 533 Y CA 0.004 58.132 58.100 0.047 0.000 1.281 533 Y CB 0.061 38.553 38.460 0.054 0.000 1.013 533 Y HN -0.021 nan 8.280 nan 0.000 0.554 534 R N 1.995 122.592 120.500 0.162 0.000 2.117 534 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 534 R C 2.164 178.522 176.300 0.096 0.000 1.143 534 R CA 1.663 57.831 56.100 0.114 0.000 0.968 534 R CB -0.830 29.509 30.300 0.064 0.000 0.863 534 R HN 0.262 nan 8.270 nan 0.000 0.444 535 A N -0.593 122.279 122.820 0.087 0.000 2.070 535 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 535 A C 2.087 179.711 177.584 0.066 0.000 1.159 535 A CA 1.911 53.986 52.037 0.064 0.000 0.656 535 A CB -1.118 17.915 19.000 0.054 0.000 0.800 535 A HN 0.656 nan 8.150 nan 0.000 0.453 536 T N -2.074 112.531 114.554 0.085 0.000 3.072 536 T HA 0.063 4.413 4.350 -0.000 0.000 0.266 536 T C 1.376 176.118 174.700 0.070 0.000 1.127 536 T CA 1.063 63.202 62.100 0.065 0.000 1.107 536 T CB -0.452 68.447 68.868 0.051 0.000 0.910 536 T HN 0.348 nan 8.240 nan 0.000 0.513 537 L N 0.704 121.982 121.223 0.092 0.000 2.591 537 L HA 0.242 4.582 4.340 -0.000 0.000 0.228 537 L C 0.270 177.194 176.870 0.090 0.000 1.133 537 L CA -0.340 54.566 54.840 0.111 0.000 0.880 537 L CB -0.524 41.632 42.059 0.161 0.000 1.033 537 L HN 0.168 nan 8.230 nan 0.000 0.450 538 N N 1.023 119.759 118.700 0.059 0.000 2.452 538 N HA 0.015 4.755 4.740 -0.000 0.000 0.266 538 N C -0.051 175.481 175.510 0.036 0.000 1.175 538 N CA 0.284 53.357 53.050 0.038 0.000 0.945 538 N CB 1.299 39.798 38.487 0.019 0.000 1.063 538 N HN -0.075 nan 8.380 nan 0.000 0.472 539 S N 1.232 116.956 115.700 0.040 0.000 2.541 539 S HA 0.185 4.655 4.470 -0.000 0.000 0.283 539 S C 1.254 175.847 174.600 -0.013 0.000 1.196 539 S CA -0.622 57.605 58.200 0.046 0.000 1.062 539 S CB 1.148 64.401 63.200 0.088 0.000 1.009 539 S HN 0.481 nan 8.310 nan 0.000 0.502 540 K N 3.516 123.885 120.400 -0.052 0.000 2.057 540 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 540 K C 0.799 177.136 176.600 -0.438 0.000 1.049 540 K CA 2.081 58.212 56.287 -0.260 0.000 0.931 540 K CB -0.418 31.891 32.500 -0.319 0.000 0.714 540 K HN 0.798 nan 8.250 nan 0.000 0.440 541 Y N -1.002 119.310 120.300 0.021 0.000 2.506 541 Y HA 0.440 4.990 4.550 -0.000 0.000 0.287 541 Y C 1.048 176.965 175.900 0.028 0.000 1.147 541 Y CA 0.123 58.235 58.100 0.021 0.000 1.241 541 Y CB -0.350 38.121 38.460 0.018 0.000 1.279 541 Y HN 0.016 nan 8.280 nan 0.000 0.527 542 A N 0.298 123.224 122.820 0.177 0.000 2.246 542 A HA 0.179 4.499 4.320 -0.000 0.000 0.291 542 A C 0.749 178.384 177.584 0.085 0.000 1.103 542 A CA -0.053 52.060 52.037 0.127 0.000 0.844 542 A CB 0.043 19.126 19.000 0.138 0.000 1.136 542 A HN 0.279 nan 8.150 nan 0.000 0.500 543 D N -0.805 119.640 120.400 0.075 0.000 2.178 543 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 543 D C 0.314 176.643 176.300 0.048 0.000 0.980 543 D CA 1.661 55.686 54.000 0.041 0.000 0.842 543 D CB 0.059 40.872 40.800 0.021 0.000 0.948 543 D HN 0.423 nan 8.370 nan 0.000 0.472 544 I N -0.212 120.419 120.570 0.102 0.000 2.842 544 I HA 0.117 4.287 4.170 -0.000 0.000 0.297 544 I C -1.472 174.770 176.117 0.208 0.000 1.380 544 I CA -0.765 60.618 61.300 0.140 0.000 1.018 544 I CB 1.916 39.992 38.000 0.126 0.000 1.311 544 I HN -0.338 nan 8.210 nan 0.000 0.439 545 N N 5.325 124.141 118.700 0.193 0.000 2.530 545 N HA 0.128 4.868 4.740 -0.000 0.000 0.277 545 N C 0.303 175.955 175.510 0.238 0.000 1.168 545 N CA -0.187 52.968 53.050 0.174 0.000 0.979 545 N CB 1.584 40.137 38.487 0.109 0.000 1.141 545 N HN 0.664 nan 8.380 nan 0.000 0.459 546 Q N 1.624 121.466 119.800 0.070 0.000 2.123 546 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 546 Q C 0.321 176.156 176.000 -0.276 0.000 0.966 546 Q CA 1.079 56.701 55.803 -0.301 0.000 0.845 546 Q CB 0.216 28.815 28.738 -0.233 0.000 0.907 546 Q HN 0.760 nan 8.270 nan 0.000 0.439 547 I N -3.465 117.050 120.570 -0.092 0.000 3.145 547 I HA 0.505 4.675 4.170 -0.000 0.000 0.313 547 I C -0.580 175.535 176.117 -0.004 0.000 1.122 547 I CA -1.203 60.061 61.300 -0.059 0.000 0.987 547 I CB 2.149 40.107 38.000 -0.069 0.000 1.236 547 I HN -0.233 nan 8.210 nan 0.000 0.453 548 S N 0.889 116.585 115.700 -0.007 0.000 2.554 548 S HA 0.365 4.835 4.470 -0.000 0.000 0.278 548 S C 0.934 175.524 174.600 -0.016 0.000 1.242 548 S CA 0.048 58.248 58.200 -0.001 0.000 1.051 548 S CB 1.182 64.374 63.200 -0.013 0.000 0.986 548 S HN 0.882 nan 8.310 nan 0.000 0.502 549 S N 3.507 119.201 115.700 -0.010 0.000 2.371 549 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 549 S C 2.093 176.674 174.600 -0.032 0.000 1.036 549 S CA 1.009 59.198 58.200 -0.019 0.000 0.965 549 S CB -1.094 62.101 63.200 -0.010 0.000 0.845 549 S HN 0.876 nan 8.310 nan 0.000 0.475 550 S N 1.727 117.408 115.700 -0.032 0.000 2.345 550 S HA 0.062 4.532 4.470 -0.000 0.000 0.220 550 S C 0.866 175.416 174.600 -0.085 0.000 1.031 550 S CA 0.604 58.776 58.200 -0.048 0.000 0.996 550 S CB -1.238 61.941 63.200 -0.035 0.000 0.882 550 S HN 0.339 nan 8.310 nan 0.000 0.445 551 V N 3.389 123.235 119.914 -0.114 0.000 2.479 551 V HA 0.147 4.267 4.120 -0.000 0.000 0.281 551 V C 1.121 177.113 176.094 -0.170 0.000 1.031 551 V CA 0.106 62.280 62.300 -0.210 0.000 1.038 551 V CB 0.850 32.470 31.823 -0.337 0.000 0.981 551 V HN 0.468 nan 8.190 nan 0.000 0.478 552 K N 3.653 123.951 120.400 -0.169 0.000 2.418 552 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 552 K C 1.217 177.757 176.600 -0.099 0.000 1.035 552 K CA 0.647 56.863 56.287 -0.118 0.000 1.003 552 K CB 0.220 32.657 32.500 -0.106 0.000 0.793 552 K HN 0.743 nan 8.250 nan 0.000 0.494 553 A N 1.941 124.680 122.820 -0.134 0.000 3.048 553 A HA 0.037 4.357 4.320 -0.000 0.000 0.264 553 A C 1.460 179.050 177.584 0.010 0.000 1.796 553 A CA -0.034 51.977 52.037 -0.043 0.000 1.445 553 A CB -0.658 18.316 19.000 -0.043 0.000 1.074 553 A HN 0.297 nan 8.150 nan 0.000 0.621 554 S N 0.328 116.033 115.700 0.008 0.000 2.382 554 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 554 S C 1.857 176.478 174.600 0.036 0.000 1.027 554 S CA 1.803 60.010 58.200 0.013 0.000 0.991 554 S CB -0.515 62.686 63.200 0.001 0.000 0.823 554 S HN 0.569 nan 8.310 nan 0.000 0.469 555 S N 2.161 117.907 115.700 0.075 0.000 2.382 555 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 555 S C 1.784 176.285 174.600 -0.165 0.000 1.027 555 S CA 1.447 59.673 58.200 0.044 0.000 0.991 555 S CB -0.550 62.795 63.200 0.241 0.000 0.823 555 S HN 0.555 nan 8.310 nan 0.000 0.469 556 I N 1.059 121.648 120.570 0.031 0.000 2.286 556 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 556 I C 2.168 178.345 176.117 0.099 0.000 1.104 556 I CA 0.734 62.087 61.300 0.089 0.000 1.397 556 I CB -0.484 37.727 38.000 0.350 0.000 1.072 556 I HN 0.135 nan 8.210 nan 0.000 0.417 557 V N 1.317 121.302 119.914 0.118 0.000 2.332 557 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 557 V C 2.788 178.944 176.094 0.104 0.000 1.055 557 V CA 2.061 64.432 62.300 0.120 0.000 1.038 557 V CB -1.159 30.706 31.823 0.070 0.000 0.651 557 V HN 0.498 nan 8.190 nan 0.000 0.450 558 A N -0.112 122.731 122.820 0.038 0.000 1.908 558 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 558 A C 2.482 180.103 177.584 0.061 0.000 1.181 558 A CA 2.441 54.501 52.037 0.037 0.000 0.627 558 A CB -0.784 18.210 19.000 -0.011 0.000 0.818 558 A HN 0.532 nan 8.150 nan 0.000 0.445 559 S N -0.150 115.526 115.700 -0.039 0.000 2.382 559 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 559 S C 1.811 176.557 174.600 0.243 0.000 1.027 559 S CA 1.383 59.627 58.200 0.075 0.000 0.991 559 S CB -0.468 62.657 63.200 -0.126 0.000 0.823 559 S HN 0.497 nan 8.310 nan 0.000 0.469 560 L N -0.002 121.332 121.223 0.185 0.000 2.042 560 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 560 L C 2.244 179.207 176.870 0.155 0.000 1.076 560 L CA 1.511 56.457 54.840 0.176 0.000 0.749 560 L CB -0.480 41.682 42.059 0.172 0.000 0.893 560 L HN 0.286 nan 8.230 nan 0.000 0.432 561 F N 0.406 120.400 119.950 0.074 0.000 2.102 561 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 561 F C 2.184 178.090 175.800 0.176 0.000 1.105 561 F CA 1.533 59.603 58.000 0.117 0.000 1.239 561 F CB -0.082 38.987 39.000 0.114 0.000 0.991 561 F HN -0.121 nan 8.300 nan 0.000 0.474 562 L N 0.257 121.596 121.223 0.194 0.000 2.093 562 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 562 L C 2.498 179.150 176.870 -0.364 0.000 1.085 562 L CA 1.505 56.355 54.840 0.016 0.000 0.755 562 L CB -0.756 41.341 42.059 0.063 0.000 0.904 562 L HN 0.118 nan 8.230 nan 0.000 0.435 563 K N 0.282 120.454 120.400 -0.381 0.000 2.152 563 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 563 K C 1.816 178.165 176.600 -0.418 0.000 1.048 563 K CA 1.134 57.103 56.287 -0.530 0.000 0.933 563 K CB 0.121 32.591 32.500 -0.051 0.000 0.721 563 K HN 0.221 nan 8.250 nan 0.000 0.447 564 E N -0.230 119.724 120.200 -0.410 0.000 2.333 564 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 564 E C 0.889 176.946 176.600 -0.905 0.000 1.007 564 E CA 0.919 56.932 56.400 -0.644 0.000 0.845 564 E CB -0.026 29.161 29.700 -0.854 0.000 0.766 564 E HN 0.401 nan 8.360 nan 0.000 0.507 565 F N -0.283 119.416 119.950 -0.417 0.000 2.641 565 F HA 0.129 4.656 4.527 -0.000 0.000 0.302 565 F C 0.385 175.996 175.800 -0.315 0.000 1.098 565 F CA -0.129 57.671 58.000 -0.334 0.000 1.318 565 F CB 0.844 39.658 39.000 -0.310 0.000 1.035 565 F HN -0.318 nan 8.300 nan 0.000 0.551 566 V N 1.102 120.839 119.914 -0.295 0.000 2.409 566 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 566 V C 0.213 176.207 176.094 -0.167 0.000 1.017 566 V CA -0.589 61.568 62.300 -0.240 0.000 0.841 566 V CB 1.666 33.257 31.823 -0.386 0.000 1.003 566 V HN 0.013 nan 8.190 nan 0.000 0.426 567 Q N 1.997 121.735 119.800 -0.104 0.000 2.259 567 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 567 Q C 0.911 176.889 176.000 -0.036 0.000 0.938 567 Q CA 0.866 56.620 55.803 -0.082 0.000 0.872 567 Q CB 0.251 28.942 28.738 -0.078 0.000 0.971 567 Q HN 0.697 nan 8.270 nan 0.000 0.494 568 N N -0.220 118.473 118.700 -0.012 0.000 2.453 568 N HA 0.112 4.852 4.740 -0.000 0.000 0.267 568 N C -1.205 174.328 175.510 0.037 0.000 1.482 568 N CA 0.170 53.227 53.050 0.011 0.000 0.841 568 N CB 1.314 39.799 38.487 -0.003 0.000 1.408 568 N HN -0.041 nan 8.380 nan 0.000 0.490 569 T N -0.037 114.558 114.554 0.069 0.000 2.900 569 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 569 T C -0.321 174.494 174.700 0.191 0.000 1.044 569 T CA -0.479 61.686 62.100 0.109 0.000 0.995 569 T CB 2.298 71.226 68.868 0.100 0.000 1.072 569 T HN 0.163 nan 8.240 nan 0.000 0.473 570 A N 2.203 125.160 122.820 0.229 0.000 2.488 570 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 570 A C -0.815 176.996 177.584 0.377 0.000 1.083 570 A CA -0.171 52.043 52.037 0.294 0.000 0.768 570 A CB -0.255 18.960 19.000 0.358 0.000 1.017 570 A HN 0.848 nan 8.150 nan 0.000 0.496 571 W N 2.241 123.609 121.300 0.114 0.000 3.127 571 W HA 0.633 5.293 4.660 -0.000 0.000 0.330 571 W C -0.691 175.874 176.519 0.078 0.000 1.187 571 W CA 0.031 57.438 57.345 0.103 0.000 1.198 571 W CB 1.389 30.912 29.460 0.104 0.000 1.408 571 W HN 0.975 nan 8.180 nan 0.000 0.529 572 A N 3.270 125.617 122.820 -0.789 0.000 2.556 572 A HA 0.670 4.990 4.320 -0.000 0.000 0.294 572 A C -2.280 174.800 177.584 -0.840 0.000 1.091 572 A CA -0.658 50.840 52.037 -0.898 0.000 0.704 572 A CB 1.697 20.398 19.000 -0.498 0.000 1.300 572 A HN 0.998 nan 8.150 nan 0.000 0.406 573 H N 0.545 119.223 119.070 -0.654 0.000 2.924 573 H HA 0.653 5.209 4.556 -0.000 0.000 0.333 573 H C -1.801 173.534 175.328 0.011 0.000 0.979 573 H CA -0.658 55.245 56.048 -0.241 0.000 1.326 573 H CB 0.594 30.270 29.762 -0.143 0.000 1.600 573 H HN 0.481 nan 8.280 nan 0.000 0.520 574 I N 4.402 124.794 120.570 -0.297 0.000 2.330 574 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 574 I C -0.277 175.682 176.117 -0.262 0.000 1.001 574 I CA -0.614 60.542 61.300 -0.241 0.000 1.193 574 I CB 1.198 39.148 38.000 -0.083 0.000 1.345 574 I HN 0.561 nan 8.210 nan 0.000 0.461 575 D N 7.752 128.020 120.400 -0.220 0.000 2.396 575 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 575 D C 0.525 176.808 176.300 -0.028 0.000 1.121 575 D CA -0.339 53.626 54.000 -0.059 0.000 0.853 575 D CB 1.079 41.946 40.800 0.112 0.000 1.043 575 D HN 0.577 nan 8.370 nan 0.000 0.500 576 I N 0.866 121.405 120.570 -0.052 0.000 3.889 576 I HA 0.363 4.533 4.170 -0.000 0.000 0.332 576 I C 1.418 177.513 176.117 -0.036 0.000 1.493 576 I CA -0.565 60.654 61.300 -0.136 0.000 1.158 576 I CB 0.571 38.472 38.000 -0.165 0.000 1.117 576 I HN 0.193 nan 8.210 nan 0.000 0.411 577 A N 1.865 124.713 122.820 0.045 0.000 1.940 577 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 577 A C 2.238 179.982 177.584 0.266 0.000 1.176 577 A CA 1.997 54.128 52.037 0.157 0.000 0.631 577 A CB -1.045 18.053 19.000 0.163 0.000 0.814 577 A HN 0.583 nan 8.150 nan 0.000 0.446 578 G N -1.973 106.928 108.800 0.169 0.000 2.662 578 G HA2 0.184 4.144 3.960 -0.000 0.000 0.212 578 G HA3 0.184 4.144 3.960 -0.000 0.000 0.212 578 G C 1.230 176.252 174.900 0.203 0.000 1.141 578 G CA 0.927 46.152 45.100 0.208 0.000 0.797 578 G HN 0.298 nan 8.290 nan 0.000 0.531 579 V N 0.502 120.437 119.914 0.035 0.000 3.307 579 V HA 0.020 4.140 4.120 -0.000 0.000 0.253 579 V C 2.824 178.897 176.094 -0.035 0.000 1.149 579 V CA 1.646 63.880 62.300 -0.110 0.000 1.112 579 V CB 0.795 32.300 31.823 -0.531 0.000 0.777 579 V HN 0.468 nan 8.190 nan 0.000 0.464 580 S N -0.803 114.952 115.700 0.091 0.000 2.414 580 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 580 S C 0.637 175.404 174.600 0.278 0.000 1.022 580 S CA 0.140 58.459 58.200 0.199 0.000 0.958 580 S CB -0.088 63.236 63.200 0.206 0.000 0.797 580 S HN 0.640 nan 8.310 nan 0.000 0.493 581 W N 2.939 124.233 121.300 -0.009 0.000 2.433 581 W HA 0.461 5.121 4.660 -0.000 0.000 0.315 581 W C -0.758 175.455 176.519 -0.510 0.000 1.087 581 W CA -0.992 56.146 57.345 -0.344 0.000 1.205 581 W CB 0.990 29.985 29.460 -0.775 0.000 1.288 581 W HN 0.155 nan 8.180 nan 0.000 0.504 582 N N 5.482 123.702 118.700 -0.801 0.000 2.482 582 N HA 0.058 4.798 4.740 -0.000 0.000 0.242 582 N C 0.568 175.787 175.510 -0.486 0.000 1.100 582 N CA -0.086 52.687 53.050 -0.461 0.000 0.946 582 N CB -0.255 38.059 38.487 -0.289 0.000 1.227 582 N HN 0.290 nan 8.380 nan 0.000 0.508 583 F N 2.188 122.170 119.950 0.054 0.000 2.134 583 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 583 F C 2.224 178.078 175.800 0.091 0.000 1.097 583 F CA 1.012 59.129 58.000 0.196 0.000 1.264 583 F CB -0.025 39.074 39.000 0.165 0.000 1.001 583 F HN 0.394 nan 8.300 nan 0.000 0.479 584 K N 0.997 121.523 120.400 0.210 0.000 2.057 584 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 584 K C 1.859 178.494 176.600 0.059 0.000 1.049 584 K CA 1.482 57.843 56.287 0.122 0.000 0.931 584 K CB -0.532 32.025 32.500 0.095 0.000 0.714 584 K HN 0.124 nan 8.250 nan 0.000 0.440 585 A N 0.196 123.011 122.820 -0.009 0.000 2.251 585 A HA 0.169 4.489 4.320 -0.000 0.000 0.209 585 A C -0.049 177.482 177.584 -0.089 0.000 1.187 585 A CA 0.481 52.490 52.037 -0.048 0.000 0.823 585 A CB -0.325 18.634 19.000 -0.068 0.000 0.846 585 A HN 0.439 nan 8.150 nan 0.000 0.486 586 R N -1.130 119.316 120.500 -0.089 0.000 3.423 586 R HA -0.191 4.149 4.340 -0.000 0.000 0.271 586 R C -0.430 175.697 176.300 -0.288 0.000 1.093 586 R CA 1.407 57.511 56.100 0.008 0.000 0.730 586 R CB -2.296 28.076 30.300 0.120 0.000 1.190 586 R HN 0.853 nan 8.270 nan 0.000 0.437 587 K N -2.115 117.718 120.400 -0.946 0.000 2.548 587 K HA 0.647 4.967 4.320 -0.000 0.000 0.282 587 K C -3.272 172.449 176.600 -1.466 0.000 1.006 587 K CA -2.210 53.433 56.287 -1.073 0.000 0.892 587 K CB 2.410 34.664 32.500 -0.410 0.000 1.499 587 K HN -0.281 nan 8.250 nan 0.000 0.433 588 P HA 0.239 nan 4.420 nan 0.000 0.278 588 P C -0.553 176.682 177.300 -0.109 0.000 1.258 588 P CA -0.646 62.230 63.100 -0.373 0.000 0.811 588 P CB 0.799 32.489 31.700 -0.017 0.000 1.063 589 K N 0.422 120.807 120.400 -0.025 0.000 2.356 589 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 589 K C 1.025 177.558 176.600 -0.112 0.000 1.037 589 K CA 0.627 56.913 56.287 -0.001 0.000 1.014 589 K CB -0.397 32.158 32.500 0.093 0.000 0.815 589 K HN 0.833 nan 8.250 nan 0.000 0.507 590 G N 2.609 111.398 108.800 -0.018 0.000 2.273 590 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 590 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 590 G C -0.134 174.742 174.900 -0.042 0.000 1.047 590 G CA -0.076 44.983 45.100 -0.067 0.000 0.869 590 G HN 0.371 nan 8.290 nan 0.000 0.502 591 F N 0.475 120.379 119.950 -0.075 0.000 2.538 591 F HA 0.418 4.945 4.527 -0.000 0.000 0.371 591 F C 1.506 177.278 175.800 -0.048 0.000 1.087 591 F CA 1.607 59.575 58.000 -0.054 0.000 1.250 591 F CB 0.711 39.708 39.000 -0.006 0.000 1.110 591 F HN 0.871 nan 8.300 nan 0.000 0.570 592 G N 3.294 111.897 108.800 -0.329 0.000 2.238 592 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 592 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 592 G C 0.729 175.551 174.900 -0.130 0.000 0.996 592 G CA 0.030 45.057 45.100 -0.121 0.000 0.632 592 G HN 0.653 nan 8.290 nan 0.000 0.503 593 V N 1.169 120.994 119.914 -0.149 0.000 2.295 593 V HA -0.162 3.957 4.120 -0.000 0.000 0.246 593 V C 2.852 178.796 176.094 -0.250 0.000 1.049 593 V CA 2.855 65.070 62.300 -0.141 0.000 1.024 593 V CB -0.505 31.237 31.823 -0.135 0.000 0.648 593 V HN 0.498 nan 8.190 nan 0.000 0.447 594 R N -0.722 119.577 120.500 -0.336 0.000 2.119 594 R HA -0.025 4.315 4.340 -0.000 0.000 0.222 594 R C 2.160 178.301 176.300 -0.266 0.000 1.088 594 R CA 0.946 56.763 56.100 -0.472 0.000 0.984 594 R CB -0.439 29.677 30.300 -0.307 0.000 0.884 594 R HN 0.400 nan 8.270 nan 0.000 0.447 595 L N 1.258 122.349 121.223 -0.221 0.000 1.970 595 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 595 L C 1.869 178.720 176.870 -0.033 0.000 1.071 595 L CA 1.807 56.564 54.840 -0.138 0.000 0.751 595 L CB -0.475 41.466 42.059 -0.197 0.000 0.889 595 L HN 0.099 nan 8.230 nan 0.000 0.432 596 L N -1.043 120.166 121.223 -0.023 0.000 2.131 596 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 596 L C 2.323 179.273 176.870 0.133 0.000 1.092 596 L CA 1.580 56.479 54.840 0.098 0.000 0.759 596 L CB -1.180 40.938 42.059 0.098 0.000 0.903 596 L HN 0.335 nan 8.230 nan 0.000 0.435 597 T N -1.121 113.429 114.554 -0.006 0.000 2.737 597 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 597 T C 1.804 176.544 174.700 0.067 0.000 1.038 597 T CA 1.019 63.107 62.100 -0.020 0.000 1.144 597 T CB -0.137 68.588 68.868 -0.240 0.000 0.866 597 T HN 0.256 nan 8.240 nan 0.000 0.434 598 E N 0.708 120.954 120.200 0.076 0.000 2.130 598 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 598 E C 1.866 178.539 176.600 0.121 0.000 0.998 598 E CA 0.898 57.380 56.400 0.136 0.000 0.806 598 E CB -0.451 29.325 29.700 0.127 0.000 0.738 598 E HN 0.531 nan 8.360 nan 0.000 0.459 599 F N 1.286 121.228 119.950 -0.014 0.000 2.102 599 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 599 F C 2.206 178.009 175.800 0.005 0.000 1.105 599 F CA 1.085 59.069 58.000 -0.028 0.000 1.239 599 F CB -0.403 38.565 39.000 -0.054 0.000 0.991 599 F HN -0.202 nan 8.300 nan 0.000 0.474 600 V N 0.206 120.040 119.914 -0.133 0.000 2.307 600 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 600 V C 2.443 178.460 176.094 -0.128 0.000 1.045 600 V CA 1.534 63.714 62.300 -0.199 0.000 1.024 600 V CB -0.827 30.978 31.823 -0.029 0.000 0.651 600 V HN 0.280 nan 8.190 nan 0.000 0.449 601 L N 0.572 121.775 121.223 -0.033 0.000 2.046 601 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 601 L C 2.283 179.138 176.870 -0.025 0.000 1.077 601 L CA 1.724 56.562 54.840 -0.003 0.000 0.747 601 L CB -1.582 40.513 42.059 0.060 0.000 0.896 601 L HN 0.355 nan 8.230 nan 0.000 0.432 602 N N -0.138 118.541 118.700 -0.034 0.000 2.104 602 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 602 N C 1.604 177.075 175.510 -0.064 0.000 1.024 602 N CA 1.515 54.544 53.050 -0.035 0.000 0.853 602 N CB -0.367 38.109 38.487 -0.018 0.000 1.008 602 N HN 0.339 nan 8.380 nan 0.000 0.424 603 D N 0.171 120.491 120.400 -0.133 0.000 2.144 603 D HA 0.024 4.664 4.640 -0.000 0.000 0.199 603 D C 1.769 178.035 176.300 -0.058 0.000 0.984 603 D CA 1.134 55.067 54.000 -0.111 0.000 0.834 603 D CB -0.196 40.484 40.800 -0.199 0.000 0.955 603 D HN 0.274 nan 8.370 nan 0.000 0.465 604 A N -0.455 122.333 122.820 -0.054 0.000 1.972 604 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 604 A C 0.796 178.374 177.584 -0.010 0.000 1.169 604 A CA 0.955 52.981 52.037 -0.018 0.000 0.635 604 A CB -0.146 18.853 19.000 -0.002 0.000 0.810 604 A HN 0.346 nan 8.150 nan 0.000 0.446 605 L N 0.000 121.214 121.223 -0.014 0.000 2.949 605 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 605 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 605 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 605 L HN 0.000 nan 8.230 nan 0.000 0.502