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_J 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 XXXXNMEYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.634 174.600 0.056 0.000 1.055 86 S CA 0.000 58.236 58.200 0.060 0.000 1.107 86 S CB 0.000 63.241 63.200 0.069 0.000 0.593 87 E N 1.286 121.518 120.200 0.053 0.000 2.316 87 E HA 0.286 4.636 4.350 0.000 0.000 0.275 87 E C -0.122 176.518 176.600 0.066 0.000 1.029 87 E CA -0.365 56.066 56.400 0.051 0.000 0.871 87 E CB 1.242 30.968 29.700 0.042 0.000 1.022 87 E HN 0.431 nan 8.360 nan 0.000 0.418 88 V N 5.194 125.149 119.914 0.069 0.000 2.488 88 V HA 0.232 4.352 4.120 0.000 0.000 0.277 88 V C -2.093 174.068 176.094 0.113 0.000 1.046 88 V CA -1.619 60.745 62.300 0.108 0.000 0.986 88 V CB 0.676 32.551 31.823 0.087 0.000 0.989 88 V HN 0.537 nan 8.190 nan 0.000 0.475 89 P HA 0.293 nan 4.420 nan 0.000 0.272 89 P C -1.064 176.272 177.300 0.060 0.000 1.223 89 P CA -0.109 63.025 63.100 0.058 0.000 0.784 89 P CB 0.759 32.450 31.700 -0.015 0.000 0.923 90 Q N 0.331 120.135 119.800 0.007 0.000 2.394 90 Q HA 0.304 4.644 4.340 0.000 0.000 0.273 90 Q C 0.727 176.703 176.000 -0.039 0.000 1.089 90 Q CA -0.942 54.859 55.803 -0.003 0.000 0.812 90 Q CB 2.446 31.183 28.738 -0.003 0.000 1.353 90 Q HN 0.071 nan 8.270 nan 0.000 0.438 91 V N 0.700 120.586 119.914 -0.048 0.000 2.426 91 V HA 0.002 4.122 4.120 0.000 0.000 0.242 91 V C 0.651 176.723 176.094 -0.038 0.000 1.036 91 V CA 0.782 63.050 62.300 -0.053 0.000 1.044 91 V CB 0.397 32.182 31.823 -0.063 0.000 0.688 91 V HN 0.636 nan 8.190 nan 0.000 0.462 92 V N -2.309 117.585 119.914 -0.033 0.000 3.046 92 V HA 0.571 4.691 4.120 0.000 0.000 0.316 92 V C 1.139 177.219 176.094 -0.023 0.000 1.104 92 V CA 0.097 62.381 62.300 -0.026 0.000 1.006 92 V CB 1.415 33.222 31.823 -0.026 0.000 1.058 92 V HN 0.251 nan 8.190 nan 0.000 0.440 93 S N 1.111 116.801 115.700 -0.017 0.000 2.474 93 S HA -0.028 4.442 4.470 0.000 0.000 0.235 93 S C 1.424 176.014 174.600 -0.016 0.000 0.997 93 S CA 1.267 59.459 58.200 -0.013 0.000 0.949 93 S CB -0.772 62.424 63.200 -0.007 0.000 0.766 93 S HN 0.725 nan 8.310 nan 0.000 0.517 94 L N 0.977 122.188 121.223 -0.021 0.000 2.478 94 L HA 0.123 4.463 4.340 0.000 0.000 0.223 94 L C 0.207 177.047 176.870 -0.050 0.000 1.140 94 L CA 0.224 55.049 54.840 -0.024 0.000 0.842 94 L CB -0.562 41.486 42.059 -0.018 0.000 0.953 94 L HN 0.214 nan 8.230 nan 0.000 0.452 95 D N 1.469 121.834 120.400 -0.058 0.000 2.424 95 D HA 0.139 4.779 4.640 0.000 0.000 0.244 95 D C -2.075 174.152 176.300 -0.122 0.000 1.134 95 D CA -1.072 52.870 54.000 -0.095 0.000 0.881 95 D CB 0.872 41.640 40.800 -0.054 0.000 1.191 95 D HN -0.032 nan 8.370 nan 0.000 0.445 96 P HA 0.086 nan 4.420 nan 0.000 0.271 96 P C 0.577 177.804 177.300 -0.121 0.000 1.218 96 P CA -0.179 62.771 63.100 -0.250 0.000 0.780 96 P CB 0.529 31.809 31.700 -0.699 0.000 0.901 97 T N -3.096 111.436 114.554 -0.037 0.000 3.044 97 T HA 0.304 4.654 4.350 0.000 0.000 0.260 97 T C 0.335 175.052 174.700 0.028 0.000 1.019 97 T CA -0.117 61.985 62.100 0.004 0.000 0.921 97 T CB -0.399 68.480 68.868 0.019 0.000 1.053 97 T HN 0.523 nan 8.240 nan 0.000 0.533 98 S N 0.431 116.166 115.700 0.057 0.000 2.570 98 S HA 0.669 5.139 4.470 0.000 0.000 0.270 98 S C -1.022 173.676 174.600 0.164 0.000 1.149 98 S CA -1.188 57.063 58.200 0.085 0.000 0.837 98 S CB 0.838 64.084 63.200 0.077 0.000 1.124 98 S HN 0.287 nan 8.310 nan 0.000 0.465 99 I N 2.979 123.627 120.570 0.131 0.000 2.396 99 I HA 0.300 4.470 4.170 0.000 0.000 0.289 99 I C -1.921 174.235 176.117 0.064 0.000 1.056 99 I CA -1.814 59.574 61.300 0.146 0.000 1.365 99 I CB 0.642 38.677 38.000 0.057 0.000 1.407 99 I HN 0.495 nan 8.210 nan 0.000 0.509 100 P HA 0.243 nan 4.420 nan 0.000 0.271 100 P C -0.845 176.348 177.300 -0.178 0.000 1.216 100 P CA 0.055 63.096 63.100 -0.099 0.000 0.771 100 P CB 1.218 32.782 31.700 -0.227 0.000 0.864 101 I N 0.897 121.364 120.570 -0.172 0.000 2.533 101 I HA 0.310 4.480 4.170 0.000 0.000 0.290 101 I C 0.555 176.487 176.117 -0.309 0.000 1.056 101 I CA -0.872 60.249 61.300 -0.299 0.000 1.057 101 I CB 1.451 39.210 38.000 -0.402 0.000 1.240 101 I HN 0.380 nan 8.210 nan 0.000 0.423 102 E N 4.876 124.934 120.200 -0.237 0.000 2.146 102 E HA 0.394 4.744 4.350 0.000 0.000 0.282 102 E C -0.813 175.770 176.600 -0.028 0.000 0.989 102 E CA -0.333 56.022 56.400 -0.075 0.000 0.799 102 E CB 0.832 30.569 29.700 0.061 0.000 1.088 102 E HN 0.591 nan 8.360 nan 0.000 0.397 103 Y N 0.975 121.353 120.300 0.131 0.000 2.314 103 Y HA 0.107 4.657 4.550 0.000 0.000 0.294 103 Y C 1.095 176.841 175.900 -0.256 0.000 1.139 103 Y CA -0.024 58.046 58.100 -0.050 0.000 1.162 103 Y CB 0.680 39.044 38.460 -0.161 0.000 1.121 103 Y HN 0.437 nan 8.280 nan 0.000 0.529 104 N N 1.897 120.595 118.700 -0.003 0.000 2.405 104 N HA 0.081 4.821 4.740 0.000 0.000 0.260 104 N C -0.218 175.320 175.510 0.046 0.000 1.152 104 N CA 0.351 53.354 53.050 -0.077 0.000 0.948 104 N CB 0.836 39.284 38.487 -0.065 0.000 1.111 104 N HN 0.249 nan 8.380 nan 0.000 0.485 105 T N -0.842 113.834 114.554 0.205 0.000 2.932 105 T HA 0.432 4.782 4.350 0.000 0.000 0.289 105 T C -1.943 172.672 174.700 -0.141 0.000 1.039 105 T CA -2.008 60.120 62.100 0.048 0.000 1.024 105 T CB 2.391 71.315 68.868 0.093 0.000 1.090 105 T HN -0.008 nan 8.240 nan 0.000 0.496 106 P HA -0.069 nan 4.420 nan 0.000 0.217 106 P C 1.656 178.643 177.300 -0.522 0.000 1.148 106 P CA 0.608 63.370 63.100 -0.564 0.000 0.828 106 P CB -0.120 30.843 31.700 -1.229 0.000 0.783 107 I N -1.095 119.096 120.570 -0.632 0.000 2.248 107 I HA -0.250 3.920 4.170 0.000 0.000 0.248 107 I C 1.964 177.670 176.117 -0.686 0.000 1.107 107 I CA 1.797 62.634 61.300 -0.772 0.000 1.373 107 I CB -1.893 35.378 38.000 -1.215 0.000 1.055 107 I HN 0.181 nan 8.210 nan 0.000 0.418 108 H N 0.599 119.480 119.070 -0.314 0.000 2.489 108 H HA -0.093 4.463 4.556 0.000 0.000 0.293 108 H C 1.281 176.487 175.328 -0.203 0.000 1.066 108 H CA 1.216 57.132 56.048 -0.219 0.000 1.305 108 H CB -0.010 29.666 29.762 -0.144 0.000 1.386 108 H HN 0.323 nan 8.280 nan 0.000 0.551 109 D N 0.196 120.515 120.400 -0.136 0.000 2.340 109 D HA 0.056 4.696 4.640 0.000 0.000 0.220 109 D C 0.130 176.332 176.300 -0.163 0.000 1.039 109 D CA 0.240 54.164 54.000 -0.126 0.000 0.866 109 D CB 0.292 41.020 40.800 -0.121 0.000 0.913 109 D HN 0.372 nan 8.370 nan 0.000 0.523 110 I N 1.573 122.022 120.570 -0.202 0.000 2.396 110 I HA 0.043 4.213 4.170 0.000 0.000 0.289 110 I C 0.538 176.586 176.117 -0.115 0.000 1.056 110 I CA -0.196 61.005 61.300 -0.165 0.000 1.365 110 I CB 0.605 38.519 38.000 -0.143 0.000 1.407 110 I HN -0.474 nan 8.210 nan 0.000 0.509 111 K N 5.676 126.014 120.400 -0.103 0.000 2.258 111 K HA 0.469 4.789 4.320 0.000 0.000 0.284 111 K C -0.879 175.760 176.600 0.065 0.000 1.051 111 K CA -0.447 55.837 56.287 -0.006 0.000 0.923 111 K CB 1.518 34.044 32.500 0.044 0.000 1.046 111 K HN 0.328 nan 8.250 nan 0.000 0.474 112 V N 4.079 124.030 119.914 0.062 0.000 2.417 112 V HA 0.234 4.354 4.120 0.000 0.000 0.291 112 V C -0.335 175.756 176.094 -0.004 0.000 1.024 112 V CA -0.868 61.476 62.300 0.073 0.000 0.861 112 V CB 1.486 33.385 31.823 0.126 0.000 0.985 112 V HN 0.679 nan 8.190 nan 0.000 0.436 113 Q N 3.105 122.846 119.800 -0.098 0.000 2.356 113 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 113 Q C -1.350 174.299 176.000 -0.585 0.000 1.058 113 Q CA -0.656 54.934 55.803 -0.355 0.000 0.802 113 Q CB 3.081 31.543 28.738 -0.460 0.000 1.303 113 Q HN 0.536 nan 8.270 nan 0.000 0.444 114 V N 3.078 122.630 119.914 -0.603 0.000 2.409 114 V HA 0.457 4.577 4.120 0.000 0.000 0.291 114 V C -1.041 174.665 176.094 -0.648 0.000 1.020 114 V CA -0.698 61.292 62.300 -0.516 0.000 0.848 114 V CB 0.592 32.278 31.823 -0.230 0.000 0.990 114 V HN 0.610 nan 8.190 nan 0.000 0.430 115 Y N 1.215 121.317 120.300 -0.331 0.000 2.487 115 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 115 Y C 0.483 176.282 175.900 -0.168 0.000 1.076 115 Y CA -0.961 56.950 58.100 -0.316 0.000 1.115 115 Y CB 1.289 39.359 38.460 -0.649 0.000 1.235 115 Y HN 0.525 nan 8.280 nan 0.000 0.468 116 D N 2.234 122.708 120.400 0.122 0.000 2.383 116 D HA 0.011 4.651 4.640 0.000 0.000 0.252 116 D C 0.874 177.303 176.300 0.216 0.000 1.166 116 D CA 0.354 54.419 54.000 0.108 0.000 0.879 116 D CB 1.095 41.941 40.800 0.077 0.000 1.164 116 D HN 0.742 nan 8.370 nan 0.000 0.462 117 I N 4.196 124.877 120.570 0.184 0.000 2.423 117 I HA -0.239 3.931 4.170 0.000 0.000 0.254 117 I C 2.110 178.300 176.117 0.122 0.000 1.151 117 I CA 1.072 62.492 61.300 0.200 0.000 1.421 117 I CB 0.159 38.240 38.000 0.135 0.000 1.079 117 I HN 0.360 nan 8.210 nan 0.000 0.431 118 K N 0.136 120.590 120.400 0.091 0.000 2.280 118 K HA -0.099 4.221 4.320 0.000 0.000 0.202 118 K C 1.780 178.416 176.600 0.059 0.000 1.047 118 K CA 1.136 57.460 56.287 0.061 0.000 0.942 118 K CB -0.300 32.228 32.500 0.046 0.000 0.739 118 K HN 0.501 nan 8.250 nan 0.000 0.457 119 G N 0.698 109.549 108.800 0.085 0.000 2.985 119 G HA2 0.239 4.199 3.960 0.000 0.000 0.209 119 G HA3 0.239 4.199 3.960 0.000 0.000 0.209 119 G C 0.429 175.356 174.900 0.045 0.000 1.165 119 G CA 0.300 45.441 45.100 0.069 0.000 0.776 119 G HN 0.443 nan 8.290 nan 0.000 0.541 120 G N -1.714 107.102 108.800 0.027 0.000 2.730 120 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 120 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 120 G C -0.405 174.406 174.900 -0.149 0.000 1.343 120 G CA -0.501 44.575 45.100 -0.040 0.000 0.826 120 G HN 0.672 nan 8.290 nan 0.000 0.582 121 C N 0.753 119.895 119.300 -0.263 0.000 2.382 121 C HA 0.681 5.141 4.460 0.000 0.000 0.327 121 C C 0.491 175.329 174.990 -0.254 0.000 1.250 121 C CA -0.845 57.823 59.018 -0.583 0.000 1.707 121 C CB 1.145 28.492 27.740 -0.655 0.000 2.272 121 C HN 0.899 nan 8.230 nan 0.000 0.506 122 N N 1.662 120.264 118.700 -0.163 0.000 2.420 122 N HA 0.309 5.049 4.740 0.000 0.000 0.249 122 N C 0.180 175.676 175.510 -0.024 0.000 1.033 122 N CA -0.413 52.610 53.050 -0.046 0.000 0.944 122 N CB 1.065 39.539 38.487 -0.022 0.000 1.113 122 N HN 0.610 nan 8.380 nan 0.000 0.502 123 V N 1.452 121.354 119.914 -0.021 0.000 3.121 123 V HA 0.205 4.325 4.120 0.000 0.000 0.344 123 V C 1.388 177.483 176.094 0.002 0.000 1.390 123 V CA 0.122 62.418 62.300 -0.006 0.000 1.177 123 V CB -0.627 31.206 31.823 0.017 0.000 1.163 123 V HN 0.732 nan 8.190 nan 0.000 0.484 124 E N 1.235 121.437 120.200 0.003 0.000 2.209 124 E HA -0.160 4.190 4.350 0.000 0.000 0.196 124 E C 0.821 177.424 176.600 0.005 0.000 0.993 124 E CA 1.424 57.828 56.400 0.007 0.000 0.819 124 E CB 0.282 29.985 29.700 0.005 0.000 0.745 124 E HN 0.837 nan 8.360 nan 0.000 0.477 125 E N -0.491 119.710 120.200 0.002 0.000 2.292 125 E HA 0.430 4.780 4.350 0.000 0.000 0.272 125 E C -0.185 176.415 176.600 -0.001 0.000 0.881 125 E CA -0.064 56.336 56.400 0.001 0.000 0.754 125 E CB 1.785 31.483 29.700 -0.003 0.000 1.201 125 E HN 0.248 nan 8.360 nan 0.000 0.425 126 G N 1.898 110.695 108.800 -0.005 0.000 2.632 126 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 126 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 126 G C -1.186 173.682 174.900 -0.055 0.000 1.341 126 G CA -0.233 44.863 45.100 -0.007 0.000 0.880 126 G HN 0.681 nan 8.290 nan 0.000 0.566 127 L N 0.754 121.938 121.223 -0.064 0.000 2.264 127 L HA 0.747 5.087 4.340 0.000 0.000 0.289 127 L C 0.487 177.299 176.870 -0.096 0.000 1.044 127 L CA 0.074 54.844 54.840 -0.117 0.000 0.807 127 L CB 1.417 43.392 42.059 -0.139 0.000 1.192 127 L HN 0.760 nan 8.230 nan 0.000 0.425 128 T N 6.556 121.048 114.554 -0.103 0.000 2.779 128 T HA 0.622 4.972 4.350 0.000 0.000 0.280 128 T C -0.533 174.079 174.700 -0.146 0.000 0.987 128 T CA -0.304 61.713 62.100 -0.139 0.000 0.966 128 T CB 1.034 69.814 68.868 -0.146 0.000 0.933 128 T HN 0.312 nan 8.240 nan 0.000 0.442 129 I N 3.426 123.867 120.570 -0.215 0.000 2.466 129 I HA 0.435 4.605 4.170 0.000 0.000 0.289 129 I C -0.792 175.187 176.117 -0.230 0.000 1.026 129 I CA -1.175 60.050 61.300 -0.126 0.000 1.078 129 I CB 1.424 39.350 38.000 -0.123 0.000 1.249 129 I HN 0.582 nan 8.210 nan 0.000 0.429 130 F N 5.663 125.637 119.950 0.040 0.000 2.410 130 F HA 0.416 4.943 4.527 0.000 0.000 0.349 130 F C 0.437 176.239 175.800 0.002 0.000 1.117 130 F CA -0.506 57.508 58.000 0.023 0.000 1.104 130 F CB 1.003 40.041 39.000 0.064 0.000 1.122 130 F HN 0.127 nan 8.300 nan 0.000 0.483 131 L N 5.529 126.764 121.223 0.020 0.000 2.278 131 L HA 0.571 4.911 4.340 0.000 0.000 0.287 131 L C -0.412 176.493 176.870 0.058 0.000 1.072 131 L CA -0.808 54.001 54.840 -0.052 0.000 0.819 131 L CB 0.501 42.340 42.059 -0.367 0.000 1.176 131 L HN 0.429 nan 8.230 nan 0.000 0.435 132 V N 0.609 120.597 119.914 0.123 0.000 2.789 132 V HA 0.728 4.849 4.120 0.000 0.000 0.311 132 V C -0.802 175.342 176.094 0.084 0.000 1.073 132 V CA -0.683 61.678 62.300 0.101 0.000 0.921 132 V CB 1.959 33.829 31.823 0.079 0.000 1.009 132 V HN 0.835 nan 8.190 nan 0.000 0.426 133 N N 1.712 120.444 118.700 0.053 0.000 2.966 133 N HA 0.569 5.309 4.740 0.000 0.000 0.314 133 N C -1.192 174.333 175.510 0.024 0.000 1.397 133 N CA -0.791 52.289 53.050 0.049 0.000 0.776 133 N CB 1.697 40.216 38.487 0.052 0.000 1.576 133 N HN 0.716 nan 8.380 nan 0.000 0.592 134 N N -0.650 118.064 118.700 0.024 0.000 2.710 134 N HA 0.391 5.131 4.740 0.000 0.000 0.244 134 N C -3.063 172.456 175.510 0.015 0.000 1.321 134 N CA -1.005 52.051 53.050 0.009 0.000 0.758 134 N CB 1.097 39.584 38.487 -0.001 0.000 1.284 134 N HN 0.384 nan 8.380 nan 0.000 0.530 135 P HA 0.158 nan 4.420 nan 0.000 0.264 135 P C 0.961 178.269 177.300 0.013 0.000 1.183 135 P CA 0.965 64.077 63.100 0.019 0.000 0.763 135 P CB 0.671 32.382 31.700 0.019 0.000 0.807 136 G N 1.607 110.416 108.800 0.015 0.000 5.229 136 G HA2 -0.368 3.592 3.960 0.000 0.000 0.250 136 G HA3 -0.368 3.592 3.960 0.000 0.000 0.250 136 G C 0.632 175.538 174.900 0.011 0.000 1.380 136 G CA 0.444 45.551 45.100 0.012 0.000 0.933 136 G HN 0.832 nan 8.290 nan 0.000 0.731 137 K N 1.949 122.353 120.400 0.006 0.000 2.062 137 K HA 0.616 4.936 4.320 0.000 0.000 0.251 137 K C 0.482 177.089 176.600 0.011 0.000 1.113 137 K CA 1.876 58.165 56.287 0.004 0.000 1.096 137 K CB -1.395 31.103 32.500 -0.005 0.000 1.099 137 K HN 2.039 nan 8.250 nan 0.000 0.350 138 E N 2.575 122.784 120.200 0.015 0.000 2.415 138 E HA 0.191 4.542 4.350 0.000 0.000 0.263 138 E C 0.527 177.142 176.600 0.024 0.000 0.995 138 E CA -0.023 56.390 56.400 0.022 0.000 0.915 138 E CB -0.374 29.338 29.700 0.020 0.000 0.951 138 E HN 0.735 nan 8.360 nan 0.000 0.449 139 N N 0.481 119.202 118.700 0.035 0.000 2.696 139 N HA -0.137 4.603 4.740 0.000 0.000 0.249 139 N C 0.589 176.118 175.510 0.031 0.000 1.090 139 N CA 1.262 54.337 53.050 0.043 0.000 0.716 139 N CB -1.631 36.882 38.487 0.043 0.000 1.020 139 N HN 1.024 nan 8.380 nan 0.000 0.548 140 G N 0.099 108.911 108.800 0.019 0.000 2.653 140 G HA2 0.407 4.367 3.960 0.000 0.000 0.265 140 G HA3 0.407 4.367 3.960 0.000 0.000 0.265 140 G C -2.213 172.680 174.900 -0.012 0.000 1.237 140 G CA -0.737 44.363 45.100 -0.000 0.000 0.946 140 G HN 0.074 nan 8.290 nan 0.000 0.522 141 P HA 0.118 nan 4.420 nan 0.000 0.269 141 P C 0.004 177.243 177.300 -0.100 0.000 1.209 141 P CA -0.268 62.788 63.100 -0.073 0.000 0.776 141 P CB 0.903 32.546 31.700 -0.094 0.000 0.876 142 V N 3.498 123.316 119.914 -0.161 0.000 2.572 142 V HA 0.111 4.231 4.120 0.000 0.000 0.291 142 V C 0.846 176.816 176.094 -0.205 0.000 1.039 142 V CA 0.587 62.742 62.300 -0.240 0.000 1.055 142 V CB -0.191 31.346 31.823 -0.476 0.000 0.969 142 V HN 0.559 nan 8.190 nan 0.000 0.482 143 K N 5.126 125.419 120.400 -0.177 0.000 2.507 143 K HA 0.537 4.857 4.320 0.000 0.000 0.251 143 K C -1.550 174.941 176.600 -0.183 0.000 0.943 143 K CA -0.707 55.477 56.287 -0.172 0.000 0.794 143 K CB 1.512 33.937 32.500 -0.125 0.000 1.188 143 K HN 0.490 nan 8.250 nan 0.000 0.428 144 I N 3.408 123.832 120.570 -0.243 0.000 2.354 144 I HA 0.158 4.328 4.170 0.000 0.000 0.292 144 I C 0.689 176.669 176.117 -0.229 0.000 0.989 144 I CA -0.282 60.830 61.300 -0.314 0.000 1.188 144 I CB 1.641 39.288 38.000 -0.589 0.000 1.342 144 I HN 0.687 nan 8.210 nan 0.000 0.457 145 S N 2.861 118.473 115.700 -0.146 0.000 2.456 145 S HA 0.035 4.505 4.470 0.000 0.000 0.224 145 S C 0.974 175.535 174.600 -0.065 0.000 1.035 145 S CA -0.056 58.092 58.200 -0.088 0.000 0.940 145 S CB 0.169 63.343 63.200 -0.043 0.000 0.799 145 S HN 0.685 nan 8.310 nan 0.000 0.508 146 S N 2.733 118.411 115.700 -0.037 0.000 2.558 146 S HA 0.349 4.819 4.470 0.000 0.000 0.293 146 S C 0.403 174.994 174.600 -0.015 0.000 1.292 146 S CA -0.132 58.079 58.200 0.018 0.000 1.063 146 S CB 0.256 63.548 63.200 0.153 0.000 0.831 146 S HN 0.599 nan 8.310 nan 0.000 0.499 147 K N 1.805 122.198 120.400 -0.012 0.000 2.237 147 K HA 0.567 4.887 4.320 0.000 0.000 0.270 147 K C -0.004 176.589 176.600 -0.011 0.000 1.015 147 K CA -0.394 55.883 56.287 -0.018 0.000 0.949 147 K CB 0.176 32.666 32.500 -0.016 0.000 0.976 147 K HN 0.885 nan 8.250 nan 0.000 0.472 148 V N -1.452 118.461 119.914 -0.001 0.000 3.001 148 V HA 0.499 4.619 4.120 0.000 0.000 0.314 148 V C 0.470 176.564 176.094 -0.000 0.000 1.099 148 V CA -0.940 61.363 62.300 0.005 0.000 0.989 148 V CB 2.167 34.029 31.823 0.065 0.000 1.040 148 V HN 0.764 nan 8.190 nan 0.000 0.434 149 N N 1.254 119.949 118.700 -0.007 0.000 2.571 149 N HA 0.036 4.776 4.740 0.000 0.000 0.189 149 N C -0.141 175.375 175.510 0.009 0.000 1.154 149 N CA 0.851 53.898 53.050 -0.005 0.000 0.907 149 N CB -0.105 38.374 38.487 -0.012 0.000 0.977 149 N HN 0.928 nan 8.380 nan 0.000 0.449 150 D N -1.540 118.871 120.400 0.019 0.000 2.936 150 D HA 0.179 4.819 4.640 0.000 0.000 0.238 150 D C 0.514 176.835 176.300 0.034 0.000 1.248 150 D CA -0.125 53.892 54.000 0.028 0.000 0.903 150 D CB 1.403 42.223 40.800 0.034 0.000 1.544 150 D HN 0.048 nan 8.370 nan 0.000 0.543 151 K N 2.706 123.126 120.400 0.032 0.000 2.097 151 K HA -0.150 4.170 4.320 0.000 0.000 0.205 151 K C 1.780 178.407 176.600 0.045 0.000 1.050 151 K CA 1.313 57.619 56.287 0.031 0.000 0.938 151 K CB -0.553 31.962 32.500 0.025 0.000 0.718 151 K HN 0.493 nan 8.250 nan 0.000 0.442 152 Q N 0.369 120.203 119.800 0.057 0.000 2.020 152 Q HA -0.090 4.251 4.340 0.000 0.000 0.202 152 Q C 2.337 178.393 176.000 0.094 0.000 0.982 152 Q CA 1.732 57.579 55.803 0.074 0.000 0.838 152 Q CB -0.865 27.923 28.738 0.083 0.000 0.899 152 Q HN 0.404 nan 8.270 nan 0.000 0.423 153 V N 1.245 121.210 119.914 0.086 0.000 2.392 153 V HA -0.232 3.888 4.120 0.000 0.000 0.249 153 V C 2.433 178.611 176.094 0.139 0.000 1.059 153 V CA 1.833 64.207 62.300 0.124 0.000 1.051 153 V CB -0.800 31.082 31.823 0.099 0.000 0.658 153 V HN 0.263 nan 8.190 nan 0.000 0.455 154 S N -0.342 115.404 115.700 0.076 0.000 2.365 154 S HA -0.292 4.178 4.470 0.000 0.000 0.225 154 S C 2.035 176.648 174.600 0.023 0.000 1.039 154 S CA 1.996 60.216 58.200 0.034 0.000 1.033 154 S CB -0.309 62.900 63.200 0.014 0.000 0.887 154 S HN 0.721 nan 8.310 nan 0.000 0.447 155 E N 0.969 121.196 120.200 0.045 0.000 2.031 155 E HA -0.153 4.198 4.350 0.000 0.000 0.193 155 E C 1.715 178.334 176.600 0.032 0.000 0.994 155 E CA 1.240 57.657 56.400 0.029 0.000 0.800 155 E CB -0.515 29.210 29.700 0.042 0.000 0.752 155 E HN 0.458 nan 8.360 nan 0.000 0.447 156 F N 0.641 120.561 119.950 -0.050 0.000 2.120 156 F HA -0.146 4.381 4.527 0.000 0.000 0.300 156 F C 1.558 177.303 175.800 -0.093 0.000 1.095 156 F CA 1.494 59.449 58.000 -0.076 0.000 1.249 156 F CB -0.068 38.899 39.000 -0.055 0.000 0.995 156 F HN 0.063 nan 8.300 nan 0.000 0.480 157 L N 0.967 122.130 121.223 -0.100 0.000 2.591 157 L HA 0.009 4.350 4.340 0.000 0.000 0.228 157 L C 0.976 177.698 176.870 -0.248 0.000 1.133 157 L CA -0.152 54.550 54.840 -0.231 0.000 0.880 157 L CB -0.921 41.050 42.059 -0.147 0.000 1.033 157 L HN 0.055 nan 8.230 nan 0.000 0.450 158 K N -0.514 119.762 120.400 -0.206 0.000 2.414 158 K HA -0.037 4.283 4.320 0.000 0.000 0.272 158 K C -0.038 176.432 176.600 -0.216 0.000 0.993 158 K CA -0.331 55.849 56.287 -0.178 0.000 0.964 158 K CB 0.875 33.295 32.500 -0.134 0.000 0.925 158 K HN -0.143 nan 8.250 nan 0.000 0.487 159 D N 2.497 122.790 120.400 -0.179 0.000 2.158 159 D HA -0.168 4.472 4.640 0.000 0.000 0.197 159 D C 1.392 177.573 176.300 -0.200 0.000 0.995 159 D CA 1.747 55.638 54.000 -0.182 0.000 0.846 159 D CB -0.024 40.693 40.800 -0.139 0.000 0.941 159 D HN 0.660 nan 8.370 nan 0.000 0.456 160 E N 0.219 120.310 120.200 -0.181 0.000 2.110 160 E HA -0.149 4.201 4.350 0.000 0.000 0.193 160 E C 1.723 178.174 176.600 -0.248 0.000 0.988 160 E CA 0.861 57.151 56.400 -0.183 0.000 0.804 160 E CB -0.177 29.438 29.700 -0.143 0.000 0.745 160 E HN 0.175 nan 8.360 nan 0.000 0.458 161 N N -0.328 118.194 118.700 -0.296 0.000 2.207 161 N HA -0.060 4.680 4.740 0.000 0.000 0.182 161 N C 1.337 176.522 175.510 -0.541 0.000 1.020 161 N CA 0.978 53.780 53.050 -0.414 0.000 0.858 161 N CB 0.118 38.329 38.487 -0.460 0.000 0.991 161 N HN 0.023 nan 8.380 nan 0.000 0.427 162 M N 0.787 120.130 119.600 -0.429 0.000 2.419 162 M HA -0.014 4.466 4.480 0.000 0.000 0.264 162 M C 1.386 177.463 176.300 -0.372 0.000 1.082 162 M CA 0.743 55.831 55.300 -0.354 0.000 1.119 162 M CB -0.781 31.646 32.600 -0.287 0.000 1.398 162 M HN 0.420 nan 8.290 nan 0.000 0.453 163 E N 0.437 120.426 120.200 -0.350 0.000 2.482 163 E HA -0.111 4.239 4.350 0.000 0.000 0.196 163 E C 1.243 177.653 176.600 -0.316 0.000 1.047 163 E CA 0.499 56.737 56.400 -0.271 0.000 0.869 163 E CB -0.226 29.354 29.700 -0.200 0.000 0.836 163 E HN 0.445 nan 8.360 nan 0.000 0.520 164 K N 0.299 120.376 120.400 -0.538 0.000 2.439 164 K HA 0.047 4.367 4.320 0.000 0.000 0.197 164 K C -0.067 176.227 176.600 -0.509 0.000 1.041 164 K CA 0.554 56.487 56.287 -0.589 0.000 0.970 164 K CB -0.009 32.000 32.500 -0.819 0.000 0.773 164 K HN 0.133 nan 8.250 nan 0.000 0.479 165 F N 0.980 120.885 119.950 -0.074 0.000 2.523 165 F HA 0.233 4.761 4.527 0.000 0.000 0.329 165 F C 0.282 176.033 175.800 -0.082 0.000 1.061 165 F CA -1.533 56.452 58.000 -0.025 0.000 0.967 165 F CB 1.213 40.186 39.000 -0.045 0.000 1.218 165 F HN -0.039 nan 8.300 nan 0.000 0.480 166 N N -1.619 117.213 118.700 0.219 0.000 2.380 166 N HA 0.462 5.202 4.740 0.000 0.000 0.290 166 N C -0.400 175.217 175.510 0.178 0.000 1.236 166 N CA -0.933 52.185 53.050 0.114 0.000 0.780 166 N CB 1.758 40.306 38.487 0.103 0.000 1.438 166 N HN 0.423 nan 8.380 nan 0.000 0.491 167 V N -3.458 116.526 119.914 0.117 0.000 3.577 167 V HA 0.209 4.329 4.120 0.000 0.000 0.294 167 V C 0.738 176.923 176.094 0.152 0.000 1.317 167 V CA -0.178 62.217 62.300 0.160 0.000 1.169 167 V CB -1.366 30.508 31.823 0.085 0.000 1.011 167 V HN 0.722 nan 8.190 nan 0.000 0.426 168 K N 1.391 121.872 120.400 0.136 0.000 2.511 168 K HA 0.042 4.362 4.320 0.000 0.000 0.280 168 K C 0.016 176.673 176.600 0.095 0.000 1.008 168 K CA -0.364 55.982 56.287 0.099 0.000 1.050 168 K CB 0.424 32.976 32.500 0.087 0.000 0.889 168 K HN 0.491 nan 8.250 nan 0.000 0.484 169 L N 5.074 126.341 121.223 0.074 0.000 2.628 169 L HA 0.027 4.367 4.340 0.000 0.000 0.274 169 L C 1.131 178.031 176.870 0.050 0.000 1.209 169 L CA 2.140 57.020 54.840 0.066 0.000 0.930 169 L CB 0.082 42.178 42.059 0.061 0.000 1.183 169 L HN 0.983 nan 8.230 nan 0.000 0.492 170 G N 2.045 110.865 108.800 0.034 0.000 2.225 170 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 170 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 170 G C 0.558 175.438 174.900 -0.033 0.000 0.988 170 G CA 0.283 45.383 45.100 -0.000 0.000 0.625 170 G HN 0.817 nan 8.290 nan 0.000 0.527 171 T N 1.757 116.308 114.554 -0.004 0.000 2.916 171 T HA 0.514 4.864 4.350 0.000 0.000 0.303 171 T C 0.517 175.086 174.700 -0.219 0.000 1.025 171 T CA 0.943 63.028 62.100 -0.025 0.000 1.142 171 T CB 1.311 70.235 68.868 0.094 0.000 0.947 171 T HN 1.460 nan 8.240 nan 0.000 0.544 172 S N 2.546 118.066 115.700 -0.300 0.000 2.588 172 S HA 0.796 5.266 4.470 0.000 0.000 0.275 172 S C -1.540 172.801 174.600 -0.432 0.000 1.130 172 S CA -1.145 56.688 58.200 -0.613 0.000 0.855 172 S CB 2.108 65.062 63.200 -0.409 0.000 1.116 172 S HN 0.411 nan 8.310 nan 0.000 0.472 173 K N 1.641 121.735 120.400 -0.510 0.000 2.477 173 K HA 0.543 4.863 4.320 0.000 0.000 0.255 173 K C -1.374 175.265 176.600 0.064 0.000 0.952 173 K CA -0.519 55.669 56.287 -0.166 0.000 0.826 173 K CB 1.823 34.159 32.500 -0.274 0.000 1.331 173 K HN 1.046 nan 8.250 nan 0.000 0.437 174 H N -0.406 118.599 119.070 -0.109 0.000 3.046 174 H HA 0.566 5.122 4.556 0.000 0.000 0.363 174 H C -1.576 173.664 175.328 -0.147 0.000 1.203 174 H CA -0.736 55.311 56.048 -0.001 0.000 1.169 174 H CB 0.830 30.518 29.762 -0.122 0.000 1.851 174 H HN 0.351 nan 8.280 nan 0.000 0.546 175 F N 1.228 121.014 119.950 -0.273 0.000 2.569 175 F HA 0.371 4.898 4.527 0.000 0.000 0.312 175 F C -0.802 174.776 175.800 -0.371 0.000 1.109 175 F CA -0.739 57.100 58.000 -0.267 0.000 0.919 175 F CB 1.620 40.469 39.000 -0.252 0.000 1.211 175 F HN 0.400 nan 8.300 nan 0.000 0.446 176 Y N 4.201 124.438 120.300 -0.105 0.000 2.299 176 Y HA 0.673 5.223 4.550 0.000 0.000 0.326 176 Y C 0.458 176.274 175.900 -0.141 0.000 1.164 176 Y CA -0.535 57.475 58.100 -0.149 0.000 1.234 176 Y CB 1.229 39.588 38.460 -0.169 0.000 1.219 176 Y HN 0.530 nan 8.280 nan 0.000 0.497 177 M N 0.929 120.465 119.600 -0.107 0.000 2.773 177 M HA 0.557 5.037 4.480 0.000 0.000 0.270 177 M C -2.193 173.952 176.300 -0.259 0.000 1.238 177 M CA -0.858 54.386 55.300 -0.093 0.000 0.832 177 M CB 1.997 34.553 32.600 -0.072 0.000 1.672 177 M HN 0.327 nan 8.290 nan 0.000 0.480 178 F N 2.540 122.516 119.950 0.043 0.000 2.394 178 F HA 0.420 4.948 4.527 0.000 0.000 0.340 178 F C 0.750 176.565 175.800 0.025 0.000 1.105 178 F CA -0.046 57.977 58.000 0.037 0.000 1.124 178 F CB 1.053 40.075 39.000 0.037 0.000 1.145 178 F HN 0.766 nan 8.300 nan 0.000 0.505 179 N N 0.717 119.519 118.700 0.171 0.000 2.374 179 N HA 0.052 4.792 4.740 0.000 0.000 0.284 179 N C 0.418 175.998 175.510 0.117 0.000 1.280 179 N CA -0.358 52.755 53.050 0.106 0.000 0.963 179 N CB 0.116 38.641 38.487 0.063 0.000 1.141 179 N HN 0.421 nan 8.380 nan 0.000 0.565 180 D N -1.184 119.262 120.400 0.077 0.000 2.265 180 D HA -0.108 4.532 4.640 0.000 0.000 0.208 180 D C 0.279 176.616 176.300 0.061 0.000 0.977 180 D CA 1.051 55.088 54.000 0.062 0.000 0.871 180 D CB -0.267 40.559 40.800 0.043 0.000 0.925 180 D HN 0.517 nan 8.370 nan 0.000 0.485 181 N N 0.401 119.145 118.700 0.073 0.000 2.230 181 N HA 0.040 4.780 4.740 0.000 0.000 0.202 181 N C -0.010 175.555 175.510 0.093 0.000 1.119 181 N CA -0.002 53.088 53.050 0.067 0.000 0.851 181 N CB 0.807 39.328 38.487 0.057 0.000 0.990 181 N HN 0.128 nan 8.380 nan 0.000 0.497 182 K N 0.236 120.719 120.400 0.139 0.000 3.230 182 K HA -0.167 4.153 4.320 0.000 0.000 0.285 182 K C -0.913 175.904 176.600 0.361 0.000 1.196 182 K CA 0.415 56.816 56.287 0.189 0.000 0.838 182 K CB -1.789 30.718 32.500 0.012 0.000 1.262 182 K HN 0.434 nan 8.250 nan 0.000 0.492 183 N N 0.196 119.079 118.700 0.305 0.000 2.509 183 N HA 0.196 4.936 4.740 0.000 0.000 0.287 183 N C -0.449 175.141 175.510 0.134 0.000 1.121 183 N CA -0.507 52.695 53.050 0.253 0.000 0.977 183 N CB 1.514 40.073 38.487 0.119 0.000 1.167 183 N HN 0.066 nan 8.380 nan 0.000 0.476 184 S N 1.368 117.042 115.700 -0.043 0.000 2.481 184 S HA 0.329 4.799 4.470 0.000 0.000 0.276 184 S C -0.160 174.348 174.600 -0.155 0.000 1.247 184 S CA -0.721 57.258 58.200 -0.370 0.000 1.053 184 S CB -0.448 62.589 63.200 -0.272 0.000 0.925 184 S HN 0.364 nan 8.310 nan 0.000 0.491 185 V N 2.070 121.872 119.914 -0.186 0.000 3.155 185 V HA 1.057 5.177 4.120 0.000 0.000 0.313 185 V C -0.313 175.631 176.094 -0.249 0.000 1.162 185 V CA -0.888 61.327 62.300 -0.142 0.000 1.048 185 V CB 1.298 33.062 31.823 -0.098 0.000 1.092 185 V HN 1.076 nan 8.190 nan 0.000 0.447 186 A N 0.875 123.504 122.820 -0.318 0.000 2.414 186 A HA 0.940 5.260 4.320 0.000 0.000 0.306 186 A C -1.090 176.335 177.584 -0.265 0.000 1.054 186 A CA -0.645 51.097 52.037 -0.491 0.000 0.724 186 A CB 1.995 20.444 19.000 -0.919 0.000 1.267 186 A HN 1.600 nan 8.150 nan 0.000 0.418 187 V N 0.791 120.569 119.914 -0.226 0.000 2.760 187 V HA 0.907 5.027 4.120 0.000 0.000 0.309 187 V C 0.468 176.645 176.094 0.139 0.000 1.077 187 V CA 0.262 62.531 62.300 -0.052 0.000 0.910 187 V CB 1.619 33.391 31.823 -0.086 0.000 1.008 187 V HN 1.696 nan 8.190 nan 0.000 0.424 188 G N 2.303 111.281 108.800 0.297 0.000 2.634 188 G HA2 0.752 4.712 3.960 0.000 0.000 0.309 188 G HA3 0.752 4.712 3.960 0.000 0.000 0.309 188 G C -1.922 173.236 174.900 0.430 0.000 1.299 188 G CA -0.243 45.091 45.100 0.390 0.000 0.798 188 G HN 1.243 nan 8.290 nan 0.000 0.490 189 Y N -2.022 118.369 120.300 0.152 0.000 2.625 189 Y HA 0.800 5.351 4.550 0.000 0.000 0.338 189 Y C -1.366 174.557 175.900 0.039 0.000 1.123 189 Y CA -1.627 56.551 58.100 0.130 0.000 1.046 189 Y CB 1.467 40.011 38.460 0.140 0.000 1.299 189 Y HN 0.537 nan 8.280 nan 0.000 0.464 190 V N 2.164 122.008 119.914 -0.116 0.000 2.495 190 V HA 0.700 4.820 4.120 0.000 0.000 0.298 190 V C 0.478 176.629 176.094 0.095 0.000 1.031 190 V CA -0.469 61.703 62.300 -0.212 0.000 0.871 190 V CB 1.452 33.199 31.823 -0.126 0.000 0.988 190 V HN 1.152 nan 8.190 nan 0.000 0.432 191 G N 2.046 110.920 108.800 0.124 0.000 2.378 191 G HA2 0.266 4.226 3.960 0.000 0.000 0.255 191 G HA3 0.266 4.226 3.960 0.000 0.000 0.255 191 G C 0.429 175.404 174.900 0.125 0.000 1.270 191 G CA -0.131 45.123 45.100 0.257 0.000 0.876 191 G HN 0.889 nan 8.290 nan 0.000 0.521 192 C N 2.447 121.815 119.300 0.115 0.000 2.881 192 C HA 0.620 5.080 4.460 0.000 0.000 0.290 192 C C 1.668 176.704 174.990 0.076 0.000 1.362 192 C CA 0.054 59.120 59.018 0.080 0.000 1.757 192 C CB -1.593 26.185 27.740 0.063 0.000 2.265 192 C HN 1.386 nan 8.230 nan 0.000 0.600 193 G N 1.959 110.807 108.800 0.080 0.000 2.601 193 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 193 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 193 G C 0.354 175.288 174.900 0.056 0.000 1.294 193 G CA 0.229 45.368 45.100 0.067 0.000 0.912 193 G HN 0.908 nan 8.290 nan 0.000 0.574 194 S N -1.398 114.330 115.700 0.047 0.000 2.855 194 S HA 0.546 5.016 4.470 0.000 0.000 0.249 194 S C -0.137 174.486 174.600 0.038 0.000 1.033 194 S CA 0.412 58.636 58.200 0.039 0.000 1.038 194 S CB 1.001 64.220 63.200 0.031 0.000 0.960 194 S HN 1.180 nan 8.310 nan 0.000 0.548 195 V N 2.096 122.036 119.914 0.044 0.000 2.417 195 V HA 0.620 4.740 4.120 0.000 0.000 0.291 195 V C 1.329 177.453 176.094 0.051 0.000 1.024 195 V CA -0.322 62.004 62.300 0.044 0.000 0.861 195 V CB 1.125 32.976 31.823 0.046 0.000 0.985 195 V HN 0.429 nan 8.190 nan 0.000 0.436 196 A N 3.462 126.310 122.820 0.048 0.000 1.933 196 A HA -0.074 4.246 4.320 0.000 0.000 0.218 196 A C 0.770 178.392 177.584 0.063 0.000 1.175 196 A CA 1.179 53.248 52.037 0.053 0.000 0.628 196 A CB -0.257 18.771 19.000 0.047 0.000 0.814 196 A HN 0.791 nan 8.150 nan 0.000 0.444 197 D N 0.131 120.567 120.400 0.060 0.000 2.347 197 D HA 0.481 5.121 4.640 0.000 0.000 0.235 197 D C -0.588 175.755 176.300 0.071 0.000 1.149 197 D CA 0.113 54.152 54.000 0.066 0.000 0.850 197 D CB 0.813 41.647 40.800 0.058 0.000 1.061 197 D HN 0.223 nan 8.370 nan 0.000 0.487 198 L N 1.933 123.208 121.223 0.086 0.000 2.331 198 L HA 0.212 4.552 4.340 0.000 0.000 0.278 198 L C 1.188 178.107 176.870 0.081 0.000 1.106 198 L CA -0.452 54.444 54.840 0.093 0.000 0.824 198 L CB 0.833 42.965 42.059 0.121 0.000 1.142 198 L HN 0.373 nan 8.230 nan 0.000 0.443 199 S N 1.485 117.229 115.700 0.074 0.000 2.634 199 S HA 0.060 4.530 4.470 0.000 0.000 0.261 199 S C 1.032 175.653 174.600 0.035 0.000 1.271 199 S CA -0.412 57.817 58.200 0.049 0.000 0.985 199 S CB 1.212 64.451 63.200 0.066 0.000 0.968 199 S HN 0.737 nan 8.310 nan 0.000 0.568 200 E N 1.341 121.499 120.200 -0.070 0.000 2.110 200 E HA -0.176 4.174 4.350 0.000 0.000 0.193 200 E C 1.944 178.608 176.600 0.105 0.000 0.988 200 E CA 1.806 58.087 56.400 -0.199 0.000 0.804 200 E CB -1.073 28.294 29.700 -0.555 0.000 0.745 200 E HN 0.760 nan 8.360 nan 0.000 0.458 201 A N 1.670 124.555 122.820 0.108 0.000 1.877 201 A HA -0.196 4.124 4.320 0.000 0.000 0.216 201 A C 1.970 179.645 177.584 0.151 0.000 1.186 201 A CA 1.871 53.999 52.037 0.151 0.000 0.620 201 A CB -0.575 18.505 19.000 0.132 0.000 0.822 201 A HN 0.278 nan 8.150 nan 0.000 0.443 202 D N -0.859 119.619 120.400 0.130 0.000 2.097 202 D HA -0.157 4.483 4.640 0.000 0.000 0.195 202 D C 1.824 178.218 176.300 0.156 0.000 0.989 202 D CA 1.785 55.858 54.000 0.122 0.000 0.827 202 D CB -0.416 40.448 40.800 0.106 0.000 0.966 202 D HN 0.404 nan 8.370 nan 0.000 0.456 203 M N 1.112 120.841 119.600 0.216 0.000 2.213 203 M HA -0.127 4.353 4.480 0.000 0.000 0.263 203 M C 1.667 178.127 176.300 0.267 0.000 1.062 203 M CA 1.482 56.958 55.300 0.294 0.000 1.105 203 M CB -0.046 32.821 32.600 0.444 0.000 1.385 203 M HN -0.191 nan 8.290 nan 0.000 0.417 204 K N -0.727 119.839 120.400 0.276 0.000 2.057 204 K HA -0.106 4.214 4.320 0.000 0.000 0.207 204 K C 2.050 178.704 176.600 0.089 0.000 1.049 204 K CA 1.470 57.858 56.287 0.168 0.000 0.931 204 K CB -0.161 32.455 32.500 0.194 0.000 0.714 204 K HN 0.401 nan 8.250 nan 0.000 0.440 205 R N 0.402 120.959 120.500 0.096 0.000 2.096 205 R HA -0.094 4.246 4.340 0.000 0.000 0.235 205 R C 2.292 178.612 176.300 0.034 0.000 1.127 205 R CA 1.200 57.335 56.100 0.057 0.000 0.968 205 R CB -0.535 29.802 30.300 0.062 0.000 0.861 205 R HN 0.027 nan 8.270 nan 0.000 0.440 206 V N 0.797 120.745 119.914 0.057 0.000 2.295 206 V HA -0.217 3.903 4.120 0.000 0.000 0.246 206 V C 2.434 178.533 176.094 0.008 0.000 1.049 206 V CA 1.667 63.991 62.300 0.040 0.000 1.024 206 V CB -0.378 31.494 31.823 0.082 0.000 0.648 206 V HN 0.106 nan 8.190 nan 0.000 0.447 207 V N -0.610 119.308 119.914 0.007 0.000 2.343 207 V HA -0.222 3.898 4.120 0.000 0.000 0.247 207 V C 2.382 178.395 176.094 -0.135 0.000 1.051 207 V CA 1.538 63.772 62.300 -0.109 0.000 1.036 207 V CB -0.559 31.137 31.823 -0.212 0.000 0.654 207 V HN 0.373 nan 8.190 nan 0.000 0.451 208 L N 0.066 121.240 121.223 -0.082 0.000 2.046 208 L HA -0.128 4.213 4.340 0.000 0.000 0.208 208 L C 2.726 179.531 176.870 -0.108 0.000 1.077 208 L CA 2.229 57.019 54.840 -0.083 0.000 0.747 208 L CB -1.218 40.821 42.059 -0.033 0.000 0.896 208 L HN 0.415 nan 8.230 nan 0.000 0.432 209 S N -1.015 114.629 115.700 -0.093 0.000 2.368 209 S HA -0.173 4.297 4.470 0.000 0.000 0.225 209 S C 2.052 176.549 174.600 -0.172 0.000 1.030 209 S CA 1.193 59.324 58.200 -0.116 0.000 0.999 209 S CB -0.308 62.832 63.200 -0.100 0.000 0.844 209 S HN 0.293 nan 8.310 nan 0.000 0.459 210 L N 1.670 122.787 121.223 -0.177 0.000 2.042 210 L HA -0.005 4.335 4.340 0.000 0.000 0.210 210 L C 2.352 179.035 176.870 -0.311 0.000 1.076 210 L CA 1.662 56.364 54.840 -0.230 0.000 0.749 210 L CB -0.774 41.175 42.059 -0.184 0.000 0.893 210 L HN 0.231 nan 8.230 nan 0.000 0.432 211 V N -0.871 118.850 119.914 -0.322 0.000 2.343 211 V HA -0.304 3.816 4.120 0.000 0.000 0.247 211 V C 2.460 178.296 176.094 -0.430 0.000 1.051 211 V CA 2.102 64.137 62.300 -0.442 0.000 1.036 211 V CB -0.984 30.611 31.823 -0.381 0.000 0.654 211 V HN 0.550 nan 8.190 nan 0.000 0.451 212 T N 0.149 114.553 114.554 -0.251 0.000 2.653 212 T HA -0.316 4.034 4.350 0.000 0.000 0.268 212 T C 1.864 176.477 174.700 -0.145 0.000 1.035 212 T CA 2.244 64.258 62.100 -0.142 0.000 1.154 212 T CB -0.338 68.476 68.868 -0.090 0.000 0.862 212 T HN 0.360 nan 8.240 nan 0.000 0.441 213 M N 0.215 119.675 119.600 -0.234 0.000 2.117 213 M HA 0.003 4.483 4.480 0.000 0.000 0.262 213 M C 2.275 178.435 176.300 -0.233 0.000 1.065 213 M CA 1.504 56.620 55.300 -0.307 0.000 1.114 213 M CB -0.556 31.704 32.600 -0.565 0.000 1.361 213 M HN 0.186 nan 8.290 nan 0.000 0.408 214 L N -1.206 119.842 121.223 -0.291 0.000 2.141 214 L HA -0.210 4.130 4.340 0.000 0.000 0.209 214 L C 1.983 178.843 176.870 -0.017 0.000 1.094 214 L CA 1.286 55.972 54.840 -0.255 0.000 0.763 214 L CB -0.740 40.965 42.059 -0.591 0.000 0.908 214 L HN 0.412 nan 8.230 nan 0.000 0.437 215 H N -1.865 117.177 119.070 -0.047 0.000 2.555 215 H HA -0.097 4.459 4.556 0.000 0.000 0.269 215 H C 0.814 176.119 175.328 -0.038 0.000 0.988 215 H CA 0.216 56.246 56.048 -0.030 0.000 1.178 215 H CB 0.342 30.086 29.762 -0.030 0.000 1.373 215 H HN 0.203 nan 8.280 nan 0.000 0.588 216 D N -0.236 120.213 120.400 0.082 0.000 2.479 216 D HA 0.001 4.641 4.640 0.000 0.000 0.218 216 D C -0.276 176.071 176.300 0.079 0.000 1.177 216 D CA -0.143 53.896 54.000 0.066 0.000 0.830 216 D CB 0.139 40.985 40.800 0.076 0.000 1.014 216 D HN 0.237 nan 8.370 nan 0.000 0.503 217 N N -0.071 118.665 118.700 0.060 0.000 2.443 217 N HA 0.233 4.973 4.740 0.000 0.000 0.295 217 N C 0.202 175.752 175.510 0.066 0.000 1.076 217 N CA -0.308 52.789 53.050 0.077 0.000 0.919 217 N CB 0.981 39.477 38.487 0.015 0.000 1.176 217 N HN -0.227 nan 8.380 nan 0.000 0.487 218 K N 2.132 122.585 120.400 0.088 0.000 2.447 218 K HA 0.255 4.575 4.320 0.000 0.000 0.205 218 K C -0.400 176.248 176.600 0.081 0.000 1.059 218 K CA -0.202 56.125 56.287 0.067 0.000 1.065 218 K CB 0.388 32.916 32.500 0.047 0.000 0.885 218 K HN 0.428 nan 8.250 nan 0.000 0.545 219 L N 0.833 122.111 121.223 0.092 0.000 2.397 219 L HA 0.104 4.444 4.340 0.000 0.000 0.271 219 L C 1.690 178.610 176.870 0.083 0.000 1.148 219 L CA -0.089 54.799 54.840 0.081 0.000 0.825 219 L CB 1.380 43.475 42.059 0.060 0.000 1.117 219 L HN 0.050 nan 8.230 nan 0.000 0.456 220 S N 1.326 117.085 115.700 0.098 0.000 2.474 220 S HA -0.060 4.410 4.470 0.000 0.000 0.235 220 S C 0.552 175.263 174.600 0.184 0.000 0.997 220 S CA 1.025 59.309 58.200 0.141 0.000 0.949 220 S CB 0.002 63.297 63.200 0.158 0.000 0.766 220 S HN 0.570 nan 8.310 nan 0.000 0.517 221 K N 0.514 120.994 120.400 0.135 0.000 2.468 221 K HA 0.447 4.767 4.320 0.000 0.000 0.252 221 K C -1.836 174.806 176.600 0.070 0.000 0.932 221 K CA -0.837 55.536 56.287 0.143 0.000 0.794 221 K CB 1.345 33.916 32.500 0.119 0.000 1.241 221 K HN 0.133 nan 8.250 nan 0.000 0.428 222 L N 2.775 124.037 121.223 0.065 0.000 2.307 222 L HA 0.512 4.852 4.340 0.000 0.000 0.284 222 L C -1.171 175.732 176.870 0.054 0.000 1.023 222 L CA 0.306 55.153 54.840 0.011 0.000 0.810 222 L CB 1.912 43.948 42.059 -0.039 0.000 1.231 222 L HN 0.613 nan 8.230 nan 0.000 0.423 223 T N 4.644 119.216 114.554 0.030 0.000 2.792 223 T HA 0.604 4.954 4.350 0.000 0.000 0.280 223 T C -0.749 173.955 174.700 0.006 0.000 0.990 223 T CA -0.379 61.770 62.100 0.081 0.000 0.960 223 T CB 1.381 70.318 68.868 0.115 0.000 0.939 223 T HN 0.359 nan 8.240 nan 0.000 0.439 224 V N 4.034 123.992 119.914 0.072 0.000 2.417 224 V HA 0.469 4.589 4.120 0.000 0.000 0.291 224 V C -0.152 175.965 176.094 0.037 0.000 1.024 224 V CA -0.792 61.500 62.300 -0.013 0.000 0.861 224 V CB 1.735 33.584 31.823 0.044 0.000 0.985 224 V HN 0.689 nan 8.190 nan 0.000 0.436 225 V N 5.287 125.102 119.914 -0.165 0.000 2.347 225 V HA 0.412 4.533 4.120 0.000 0.000 0.280 225 V C -0.514 175.580 176.094 -0.001 0.000 1.021 225 V CA -0.385 61.875 62.300 -0.066 0.000 0.847 225 V CB 1.140 32.701 31.823 -0.436 0.000 0.990 225 V HN 0.680 nan 8.190 nan 0.000 0.444 226 F N 3.322 123.247 119.950 -0.041 0.000 2.462 226 F HA 0.323 4.850 4.527 0.000 0.000 0.354 226 F C 1.361 177.159 175.800 -0.004 0.000 1.192 226 F CA -0.258 57.700 58.000 -0.069 0.000 1.173 226 F CB 0.503 39.403 39.000 -0.166 0.000 1.402 226 F HN 0.549 nan 8.300 nan 0.000 0.595 227 E N 4.517 124.801 120.200 0.142 0.000 2.311 227 E HA 0.164 4.514 4.350 0.000 0.000 0.198 227 E C -0.079 176.579 176.600 0.096 0.000 1.115 227 E CA 0.027 56.504 56.400 0.127 0.000 1.140 227 E CB 0.030 29.811 29.700 0.136 0.000 1.204 227 E HN 0.581 nan 8.360 nan 0.000 0.446 228 I N -3.373 117.269 120.570 0.120 0.000 3.145 228 I HA 0.461 4.631 4.170 0.000 0.000 0.313 228 I C -0.651 175.548 176.117 0.136 0.000 1.122 228 I CA -1.515 59.851 61.300 0.111 0.000 0.987 228 I CB 1.847 39.904 38.000 0.096 0.000 1.236 228 I HN -0.311 nan 8.210 nan 0.000 0.453 229 N N 1.916 120.683 118.700 0.111 0.000 2.469 229 N HA 0.634 5.374 4.740 0.000 0.000 0.253 229 N C -1.222 174.358 175.510 0.116 0.000 0.970 229 N CA -0.495 52.611 53.050 0.094 0.000 0.940 229 N CB 1.495 40.025 38.487 0.072 0.000 1.128 229 N HN 0.692 nan 8.380 nan 0.000 0.503 230 V N 0.597 120.577 119.914 0.109 0.000 2.656 230 V HA 0.633 4.753 4.120 0.000 0.000 0.307 230 V C -0.236 175.970 176.094 0.185 0.000 1.051 230 V CA -1.107 61.282 62.300 0.149 0.000 0.893 230 V CB 1.494 33.439 31.823 0.204 0.000 0.999 230 V HN 0.668 nan 8.190 nan 0.000 0.426 231 D N 2.869 123.380 120.400 0.186 0.000 2.384 231 D HA 0.209 4.849 4.640 0.000 0.000 0.244 231 D C 0.839 177.301 176.300 0.271 0.000 1.251 231 D CA -0.253 53.858 54.000 0.184 0.000 0.961 231 D CB 0.933 41.790 40.800 0.095 0.000 1.116 231 D HN 0.572 nan 8.370 nan 0.000 0.484 232 K N -0.539 119.927 120.400 0.109 0.000 2.032 232 K HA -0.146 4.175 4.320 0.000 0.000 0.209 232 K C 1.736 178.456 176.600 0.200 0.000 1.048 232 K CA 1.383 57.712 56.287 0.069 0.000 0.927 232 K CB -0.132 32.265 32.500 -0.173 0.000 0.712 232 K HN 0.344 nan 8.250 nan 0.000 0.441 233 N N 0.837 119.615 118.700 0.130 0.000 2.120 233 N HA -0.163 4.577 4.740 0.000 0.000 0.188 233 N C 1.692 177.324 175.510 0.203 0.000 1.024 233 N CA 0.918 54.049 53.050 0.134 0.000 0.852 233 N CB -0.221 38.312 38.487 0.078 0.000 1.003 233 N HN 0.061 nan 8.380 nan 0.000 0.424 234 L N 0.208 121.562 121.223 0.218 0.000 2.156 234 L HA 0.022 4.362 4.340 0.000 0.000 0.208 234 L C 1.967 179.068 176.870 0.385 0.000 1.095 234 L CA 1.086 56.090 54.840 0.273 0.000 0.770 234 L CB -0.769 41.418 42.059 0.213 0.000 0.914 234 L HN 0.026 nan 8.230 nan 0.000 0.439 235 F N 0.213 120.292 119.950 0.215 0.000 2.134 235 F HA -0.182 4.345 4.527 0.000 0.000 0.299 235 F C 2.696 178.625 175.800 0.215 0.000 1.097 235 F CA 1.805 59.896 58.000 0.151 0.000 1.264 235 F CB -0.316 38.711 39.000 0.045 0.000 1.001 235 F HN 0.041 nan 8.300 nan 0.000 0.479 236 R N -0.664 119.877 120.500 0.069 0.000 2.075 236 R HA -0.207 4.133 4.340 0.000 0.000 0.232 236 R C 2.409 178.702 176.300 -0.011 0.000 1.126 236 R CA 1.774 57.837 56.100 -0.062 0.000 0.963 236 R CB -0.895 29.428 30.300 0.037 0.000 0.858 236 R HN 0.401 nan 8.270 nan 0.000 0.435 237 F N 0.799 120.750 119.950 0.001 0.000 2.091 237 F HA -0.287 4.240 4.527 0.000 0.000 0.299 237 F C 1.916 177.708 175.800 -0.014 0.000 1.103 237 F CA 1.847 59.860 58.000 0.021 0.000 1.228 237 F CB -0.624 38.417 39.000 0.068 0.000 0.984 237 F HN 0.081 nan 8.300 nan 0.000 0.477 238 F N 0.209 120.115 119.950 -0.072 0.000 2.091 238 F HA -0.262 4.265 4.527 0.000 0.000 0.299 238 F C 1.862 177.410 175.800 -0.419 0.000 1.103 238 F CA 1.655 59.542 58.000 -0.188 0.000 1.228 238 F CB -0.682 38.331 39.000 0.022 0.000 0.984 238 F HN -0.001 nan 8.300 nan 0.000 0.477 239 L N 0.850 121.743 121.223 -0.550 0.000 2.027 239 L HA -0.155 4.185 4.340 0.000 0.000 0.206 239 L C 2.367 178.621 176.870 -1.027 0.000 1.074 239 L CA 1.789 56.062 54.840 -0.945 0.000 0.745 239 L CB -1.388 40.201 42.059 -0.783 0.000 0.898 239 L HN 0.246 nan 8.230 nan 0.000 0.433 240 E N -1.351 118.540 120.200 -0.515 0.000 2.058 240 E HA -0.218 4.132 4.350 0.000 0.000 0.194 240 E C 1.940 178.412 176.600 -0.215 0.000 0.997 240 E CA 1.985 58.270 56.400 -0.192 0.000 0.801 240 E CB -0.163 29.500 29.700 -0.061 0.000 0.746 240 E HN 0.468 nan 8.360 nan 0.000 0.450 241 T N 1.513 115.777 114.554 -0.483 0.000 2.777 241 T HA -0.132 4.218 4.350 0.000 0.000 0.266 241 T C 1.823 176.328 174.700 -0.325 0.000 1.040 241 T CA 0.819 62.665 62.100 -0.424 0.000 1.141 241 T CB -0.252 68.192 68.868 -0.707 0.000 0.868 241 T HN 0.032 nan 8.240 nan 0.000 0.444 242 L N 0.935 121.798 121.223 -0.600 0.000 1.970 242 L HA -0.054 4.286 4.340 0.000 0.000 0.212 242 L C 1.988 178.734 176.870 -0.207 0.000 1.071 242 L CA 1.883 56.379 54.840 -0.573 0.000 0.751 242 L CB -1.136 40.346 42.059 -0.962 0.000 0.889 242 L HN 0.105 nan 8.230 nan 0.000 0.432 243 F N -0.854 118.935 119.950 -0.269 0.000 2.065 243 F HA -0.263 4.264 4.527 0.000 0.000 0.298 243 F C 2.590 178.286 175.800 -0.173 0.000 1.112 243 F CA 1.667 59.453 58.000 -0.357 0.000 1.212 243 F CB -1.744 36.840 39.000 -0.693 0.000 0.975 243 F HN 0.238 nan 8.300 nan 0.000 0.476 244 Y N 1.179 121.597 120.300 0.196 0.000 2.145 244 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 244 Y C 2.335 178.326 175.900 0.151 0.000 1.145 244 Y CA 1.840 60.111 58.100 0.285 0.000 1.148 244 Y CB -0.356 38.224 38.460 0.201 0.000 0.981 244 Y HN -0.028 nan 8.280 nan 0.000 0.507 245 E N -1.038 119.195 120.200 0.054 0.000 2.208 245 E HA -0.197 4.153 4.350 0.000 0.000 0.193 245 E C 1.896 178.526 176.600 0.050 0.000 0.988 245 E CA 0.908 57.291 56.400 -0.028 0.000 0.828 245 E CB -0.621 29.068 29.700 -0.018 0.000 0.763 245 E HN 0.587 nan 8.360 nan 0.000 0.478 246 Y N 0.937 121.190 120.300 -0.078 0.000 2.286 246 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 246 Y C 0.967 176.988 175.900 0.203 0.000 1.124 246 Y CA 0.195 58.296 58.100 0.003 0.000 1.178 246 Y CB -0.180 38.271 38.460 -0.015 0.000 1.010 246 Y HN -0.043 nan 8.280 nan 0.000 0.536 247 M N 1.701 121.320 119.600 0.031 0.000 2.252 247 M HA 0.132 4.612 4.480 0.000 0.000 0.348 247 M C -0.130 176.129 176.300 -0.069 0.000 1.334 247 M CA 0.448 55.658 55.300 -0.149 0.000 1.071 247 M CB 0.091 32.433 32.600 -0.430 0.000 1.763 247 M HN 0.243 nan 8.290 nan 0.000 0.452 248 T N 2.669 117.224 114.554 0.000 0.000 2.829 248 T HA 0.386 4.736 4.350 0.000 0.000 0.280 248 T C -0.877 173.842 174.700 0.032 0.000 0.999 248 T CA -0.952 61.144 62.100 -0.007 0.000 0.983 248 T CB 0.727 69.543 68.868 -0.087 0.000 0.968 248 T HN 0.669 nan 8.240 nan 0.000 0.446 249 D N 3.159 123.600 120.400 0.069 0.000 2.411 249 D HA 0.205 4.845 4.640 0.000 0.000 0.225 249 D C 0.482 176.790 176.300 0.013 0.000 1.156 249 D CA -0.316 53.741 54.000 0.094 0.000 0.874 249 D CB 0.849 41.703 40.800 0.091 0.000 1.034 249 D HN 0.713 nan 8.370 nan 0.000 0.502 250 E N 2.956 123.139 120.200 -0.029 0.000 2.496 250 E HA 0.107 4.458 4.350 0.000 0.000 0.200 250 E C 1.359 177.868 176.600 -0.151 0.000 1.016 250 E CA -0.240 56.125 56.400 -0.059 0.000 0.962 250 E CB 0.640 30.313 29.700 -0.044 0.000 1.071 250 E HN 0.382 nan 8.360 nan 0.000 0.457 251 R N 0.022 120.344 120.500 -0.297 0.000 2.117 251 R HA -0.108 4.232 4.340 0.000 0.000 0.243 251 R C 1.013 176.859 176.300 -0.757 0.000 1.143 251 R CA 1.417 57.141 56.100 -0.625 0.000 0.968 251 R CB -0.093 29.610 30.300 -0.995 0.000 0.863 251 R HN 0.161 nan 8.270 nan 0.000 0.444 252 F N 0.393 120.267 119.950 -0.126 0.000 2.664 252 F HA 0.196 4.723 4.527 0.000 0.000 0.303 252 F C 0.514 176.278 175.800 -0.060 0.000 1.092 252 F CA -0.228 57.696 58.000 -0.127 0.000 1.305 252 F CB 0.345 39.241 39.000 -0.172 0.000 1.054 252 F HN -0.343 nan 8.300 nan 0.000 0.565 253 K N 1.067 121.488 120.400 0.035 0.000 2.098 253 K HA 0.417 4.737 4.320 0.000 0.000 0.261 253 K C 0.453 177.060 176.600 0.012 0.000 0.987 253 K CA -0.145 56.160 56.287 0.030 0.000 0.916 253 K CB 1.693 34.195 32.500 0.005 0.000 1.039 253 K HN 0.122 nan 8.250 nan 0.000 0.455 261 M N -1.677 117.894 119.600 -0.049 0.000 2.683 261 M HA 0.899 5.379 4.480 0.000 0.000 0.274 261 M C -1.643 174.617 176.300 -0.067 0.000 1.272 261 M CA -0.788 54.484 55.300 -0.048 0.000 0.833 261 M CB 1.881 34.448 32.600 -0.055 0.000 1.708 261 M HN -0.003 nan 8.290 nan 0.000 0.463 262 E N 0.098 120.273 120.200 -0.042 0.000 2.293 262 E HA 0.555 4.905 4.350 0.000 0.000 0.270 262 E C -1.945 174.645 176.600 -0.016 0.000 0.879 262 E CA -0.508 55.872 56.400 -0.034 0.000 0.756 262 E CB 1.565 31.283 29.700 0.030 0.000 1.208 262 E HN 0.603 nan 8.360 nan 0.000 0.428 263 Y N 2.813 123.119 120.300 0.009 0.000 2.632 263 Y HA 0.044 4.594 4.550 0.000 0.000 0.329 263 Y C 0.880 176.827 175.900 0.078 0.000 1.174 263 Y CA -0.013 58.094 58.100 0.013 0.000 1.469 263 Y CB -0.074 38.284 38.460 -0.171 0.000 1.242 263 Y HN 0.385 nan 8.280 nan 0.000 0.540 264 I N 1.417 122.188 120.570 0.336 0.000 2.872 264 I HA 0.020 4.190 4.170 0.000 0.000 0.291 264 I C 0.664 176.841 176.117 0.100 0.000 1.216 264 I CA -0.405 61.015 61.300 0.200 0.000 1.424 264 I CB 0.771 38.881 38.000 0.183 0.000 1.351 264 I HN 0.453 nan 8.210 nan 0.000 0.592 265 K N 2.982 123.381 120.400 -0.001 0.000 2.352 265 K HA 0.225 4.545 4.320 0.000 0.000 0.194 265 K C -0.124 176.155 176.600 -0.536 0.000 1.038 265 K CA 0.642 56.771 56.287 -0.262 0.000 1.023 265 K CB -0.078 32.217 32.500 -0.341 0.000 0.840 265 K HN 0.674 nan 8.250 nan 0.000 0.519 266 H N -0.358 118.754 119.070 0.070 0.000 2.856 266 H HA 0.298 4.854 4.556 0.000 0.000 0.355 266 H C -1.260 174.116 175.328 0.080 0.000 1.079 266 H CA -1.091 54.998 56.048 0.068 0.000 1.240 266 H CB 2.012 31.815 29.762 0.068 0.000 1.701 266 H HN -0.141 nan 8.280 nan 0.000 0.527 267 L N 2.040 123.375 121.223 0.188 0.000 2.349 267 L HA 0.620 4.960 4.340 0.000 0.000 0.278 267 L C -0.156 176.800 176.870 0.144 0.000 0.996 267 L CA -0.180 54.756 54.840 0.160 0.000 0.825 267 L CB 1.563 43.724 42.059 0.170 0.000 1.243 267 L HN 0.762 nan 8.230 nan 0.000 0.412 268 G N 4.254 113.146 108.800 0.153 0.000 2.379 268 G HA2 0.630 4.590 3.960 0.000 0.000 0.327 268 G HA3 0.630 4.590 3.960 0.000 0.000 0.327 268 G C -1.579 173.401 174.900 0.134 0.000 1.145 268 G CA -0.488 44.698 45.100 0.142 0.000 0.905 268 G HN 0.500 nan 8.290 nan 0.000 0.466 269 V N 2.130 122.053 119.914 0.014 0.000 2.531 269 V HA 0.386 4.506 4.120 0.000 0.000 0.301 269 V C -1.303 174.767 176.094 -0.040 0.000 1.034 269 V CA -0.830 61.533 62.300 0.106 0.000 0.865 269 V CB 1.391 33.321 31.823 0.178 0.000 0.995 269 V HN 0.680 nan 8.190 nan 0.000 0.424 270 Y N 5.038 125.418 120.300 0.133 0.000 2.331 270 Y HA 0.797 5.347 4.550 0.000 0.000 0.338 270 Y C 0.018 175.916 175.900 -0.004 0.000 0.992 270 Y CA -0.572 57.581 58.100 0.089 0.000 1.121 270 Y CB 1.836 40.351 38.460 0.091 0.000 1.184 270 Y HN 0.584 nan 8.280 nan 0.000 0.469 271 I N 2.357 122.910 120.570 -0.028 0.000 2.908 271 I HA 0.302 4.472 4.170 0.000 0.000 0.300 271 I C -1.410 174.580 176.117 -0.212 0.000 1.385 271 I CA -0.827 60.314 61.300 -0.265 0.000 1.004 271 I CB 1.864 39.324 38.000 -0.899 0.000 1.309 271 I HN 0.599 nan 8.210 nan 0.000 0.449 272 N N 4.548 123.144 118.700 -0.173 0.000 2.513 272 N HA 0.229 4.969 4.740 0.000 0.000 0.268 272 N C -0.227 175.265 175.510 -0.030 0.000 1.180 272 N CA 0.706 53.718 53.050 -0.063 0.000 0.948 272 N CB 0.248 38.726 38.487 -0.015 0.000 1.083 272 N HN 0.627 nan 8.380 nan 0.000 0.455 273 N N 1.196 119.914 118.700 0.030 0.000 2.783 273 N HA -0.193 4.547 4.740 0.000 0.000 0.247 273 N C 0.582 176.167 175.510 0.125 0.000 1.089 273 N CA 0.772 53.871 53.050 0.081 0.000 0.690 273 N CB -1.522 37.043 38.487 0.130 0.000 0.991 273 N HN 0.662 nan 8.380 nan 0.000 0.552 274 A N 0.177 123.008 122.820 0.018 0.000 1.954 274 A HA -0.276 4.044 4.320 0.000 0.000 0.222 274 A C 1.883 179.474 177.584 0.010 0.000 1.199 274 A CA 2.240 54.255 52.037 -0.036 0.000 0.657 274 A CB -0.242 18.712 19.000 -0.075 0.000 0.823 274 A HN 0.418 nan 8.150 nan 0.000 0.463 275 D N -0.750 119.651 120.400 0.002 0.000 2.149 275 D HA -0.135 4.505 4.640 0.000 0.000 0.198 275 D C 2.321 178.595 176.300 -0.043 0.000 0.990 275 D CA 2.145 56.134 54.000 -0.019 0.000 0.839 275 D CB -0.673 40.117 40.800 -0.016 0.000 0.948 275 D HN 0.697 nan 8.370 nan 0.000 0.460 276 T N -2.105 112.402 114.554 -0.080 0.000 2.915 276 T HA -0.168 4.182 4.350 0.000 0.000 0.269 276 T C 1.922 176.436 174.700 -0.311 0.000 1.071 276 T CA 0.787 62.760 62.100 -0.211 0.000 1.132 276 T CB -0.589 68.085 68.868 -0.322 0.000 0.878 276 T HN 0.171 nan 8.240 nan 0.000 0.479 277 Y N 1.426 121.621 120.300 -0.175 0.000 2.475 277 Y HA 0.331 4.881 4.550 0.000 0.000 0.289 277 Y C 2.594 178.466 175.900 -0.048 0.000 1.121 277 Y CA 0.084 58.056 58.100 -0.212 0.000 1.257 277 Y CB -0.094 37.959 38.460 -0.678 0.000 1.026 277 Y HN 0.137 nan 8.280 nan 0.000 0.555 278 K N 0.715 121.149 120.400 0.056 0.000 2.113 278 K HA -0.258 4.062 4.320 0.000 0.000 0.208 278 K C 1.813 178.453 176.600 0.067 0.000 1.047 278 K CA 2.031 58.351 56.287 0.055 0.000 0.928 278 K CB -0.229 32.270 32.500 -0.002 0.000 0.716 278 K HN 0.578 nan 8.250 nan 0.000 0.446 279 E N 0.694 120.913 120.200 0.031 0.000 2.409 279 E HA -0.146 4.204 4.350 0.000 0.000 0.198 279 E C 1.157 177.778 176.600 0.034 0.000 1.024 279 E CA 0.737 57.147 56.400 0.017 0.000 0.861 279 E CB 0.063 29.753 29.700 -0.016 0.000 0.788 279 E HN 0.195 nan 8.360 nan 0.000 0.521 280 E N 0.977 121.234 120.200 0.095 0.000 2.347 280 E HA -0.069 4.281 4.350 0.000 0.000 0.196 280 E C 2.176 178.824 176.600 0.080 0.000 1.008 280 E CA 0.578 57.038 56.400 0.101 0.000 0.852 280 E CB 0.053 29.900 29.700 0.245 0.000 0.783 280 E HN 0.251 nan 8.360 nan 0.000 0.505 281 V N 1.985 121.975 119.914 0.126 0.000 2.237 281 V HA -0.215 3.905 4.120 0.000 0.000 0.245 281 V C 2.201 178.364 176.094 0.114 0.000 1.046 281 V CA 1.728 64.102 62.300 0.123 0.000 1.007 281 V CB -0.354 31.553 31.823 0.141 0.000 0.638 281 V HN 0.155 nan 8.190 nan 0.000 0.445 282 E N 0.032 120.280 120.200 0.080 0.000 2.204 282 E HA -0.205 4.145 4.350 0.000 0.000 0.194 282 E C 2.100 178.735 176.600 0.058 0.000 0.989 282 E CA 0.963 57.410 56.400 0.078 0.000 0.824 282 E CB -0.216 29.516 29.700 0.054 0.000 0.756 282 E HN 0.607 nan 8.360 nan 0.000 0.477 283 K N 0.953 121.343 120.400 -0.016 0.000 2.025 283 K HA -0.057 4.264 4.320 0.000 0.000 0.207 283 K C 2.123 178.626 176.600 -0.162 0.000 1.049 283 K CA 1.136 57.333 56.287 -0.150 0.000 0.933 283 K CB -0.074 32.268 32.500 -0.263 0.000 0.714 283 K HN 0.041 nan 8.250 nan 0.000 0.438 284 A N 1.517 124.305 122.820 -0.053 0.000 1.948 284 A HA -0.230 4.090 4.320 0.000 0.000 0.220 284 A C 2.137 179.921 177.584 0.333 0.000 1.177 284 A CA 1.941 54.025 52.037 0.077 0.000 0.636 284 A CB -0.598 18.403 19.000 0.001 0.000 0.815 284 A HN 0.448 nan 8.150 nan 0.000 0.449 285 R N -0.725 119.978 120.500 0.338 0.000 2.115 285 R HA -0.009 4.331 4.340 0.000 0.000 0.226 285 R C 1.767 178.344 176.300 0.462 0.000 1.100 285 R CA 1.363 57.691 56.100 0.380 0.000 0.980 285 R CB -0.312 30.094 30.300 0.177 0.000 0.875 285 R HN 0.272 nan 8.270 nan 0.000 0.445 286 V N 0.180 120.327 119.914 0.389 0.000 2.307 286 V HA -0.224 3.896 4.120 0.000 0.000 0.245 286 V C 1.887 178.364 176.094 0.638 0.000 1.045 286 V CA 1.507 64.111 62.300 0.506 0.000 1.024 286 V CB -0.658 31.359 31.823 0.322 0.000 0.651 286 V HN 0.301 nan 8.190 nan 0.000 0.449 287 Y N -0.280 120.187 120.300 0.278 0.000 2.224 287 Y HA -0.239 4.311 4.550 0.000 0.000 0.289 287 Y C 2.484 178.507 175.900 0.206 0.000 1.146 287 Y CA 1.191 59.414 58.100 0.205 0.000 1.182 287 Y CB -1.293 37.250 38.460 0.140 0.000 0.983 287 Y HN 0.462 nan 8.280 nan 0.000 0.524 288 Y N -0.333 120.193 120.300 0.378 0.000 2.053 288 Y HA -0.349 4.201 4.550 0.000 0.000 0.277 288 Y C 2.373 178.450 175.900 0.296 0.000 1.159 288 Y CA 1.832 60.121 58.100 0.314 0.000 1.125 288 Y CB -1.322 37.362 38.460 0.373 0.000 0.969 288 Y HN 0.045 nan 8.280 nan 0.000 0.492 289 F N 1.064 120.827 119.950 -0.311 0.000 2.146 289 F HA 0.044 4.571 4.527 0.000 0.000 0.298 289 F C 2.463 178.097 175.800 -0.277 0.000 1.096 289 F CA 1.691 59.385 58.000 -0.510 0.000 1.275 289 F CB -0.915 37.935 39.000 -0.251 0.000 1.008 289 F HN 0.154 nan 8.300 nan 0.000 0.480 290 G N -0.660 108.116 108.800 -0.040 0.000 2.513 290 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 290 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 290 G C 1.651 176.468 174.900 -0.139 0.000 1.160 290 G CA 1.636 46.734 45.100 -0.003 0.000 0.767 290 G HN 0.394 nan 8.290 nan 0.000 0.571 291 T N -0.557 113.911 114.554 -0.143 0.000 2.812 291 T HA -0.099 4.251 4.350 0.000 0.000 0.264 291 T C 2.011 176.633 174.700 -0.131 0.000 1.042 291 T CA 1.188 63.180 62.100 -0.180 0.000 1.140 291 T CB -0.303 68.412 68.868 -0.256 0.000 0.870 291 T HN 0.316 nan 8.240 nan 0.000 0.445 292 Y N 0.706 120.844 120.300 -0.271 0.000 2.224 292 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 292 Y C 2.212 177.862 175.900 -0.417 0.000 1.146 292 Y CA 0.740 58.703 58.100 -0.229 0.000 1.182 292 Y CB -0.549 37.611 38.460 -0.500 0.000 0.983 292 Y HN 0.299 nan 8.280 nan 0.000 0.524 293 Y N 0.148 119.898 120.300 -0.916 0.000 2.145 293 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 293 Y C 2.465 178.084 175.900 -0.468 0.000 1.145 293 Y CA 1.856 59.455 58.100 -0.835 0.000 1.148 293 Y CB -0.865 37.052 38.460 -0.905 0.000 0.981 293 Y HN 0.121 nan 8.280 nan 0.000 0.507 294 A N -0.784 121.869 122.820 -0.278 0.000 1.883 294 A HA -0.256 4.064 4.320 0.000 0.000 0.217 294 A C 2.507 179.943 177.584 -0.247 0.000 1.186 294 A CA 2.169 54.076 52.037 -0.217 0.000 0.624 294 A CB -1.529 17.417 19.000 -0.090 0.000 0.822 294 A HN 0.538 nan 8.150 nan 0.000 0.444 295 S N -0.778 114.784 115.700 -0.230 0.000 2.368 295 S HA -0.252 4.218 4.470 0.000 0.000 0.225 295 S C 2.148 176.582 174.600 -0.276 0.000 1.030 295 S CA 1.796 59.902 58.200 -0.157 0.000 0.999 295 S CB -0.419 62.779 63.200 -0.003 0.000 0.844 295 S HN 0.680 nan 8.310 nan 0.000 0.459 296 Q N 0.167 119.651 119.800 -0.526 0.000 2.124 296 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 296 Q C 2.292 178.109 176.000 -0.304 0.000 0.977 296 Q CA 1.473 56.999 55.803 -0.463 0.000 0.850 296 Q CB -0.278 28.085 28.738 -0.625 0.000 0.901 296 Q HN 0.541 nan 8.270 nan 0.000 0.429 297 L N 0.057 121.048 121.223 -0.387 0.000 2.027 297 L HA -0.186 4.154 4.340 0.000 0.000 0.206 297 L C 2.282 179.088 176.870 -0.107 0.000 1.074 297 L CA 0.997 55.677 54.840 -0.266 0.000 0.745 297 L CB -0.398 41.460 42.059 -0.335 0.000 0.898 297 L HN 0.237 nan 8.230 nan 0.000 0.433 298 I N 0.029 120.560 120.570 -0.065 0.000 2.202 298 I HA -0.251 3.919 4.170 0.000 0.000 0.242 298 I C 2.795 178.993 176.117 0.136 0.000 1.091 298 I CA 1.237 62.578 61.300 0.068 0.000 1.368 298 I CB -0.480 37.606 38.000 0.145 0.000 1.058 298 I HN 0.169 nan 8.210 nan 0.000 0.410 299 A N 0.958 123.853 122.820 0.126 0.000 1.969 299 A HA 0.121 4.441 4.320 0.000 0.000 0.218 299 A C 1.658 179.270 177.584 0.047 0.000 1.169 299 A CA 0.802 52.941 52.037 0.170 0.000 0.635 299 A CB -0.800 18.275 19.000 0.125 0.000 0.810 299 A HN 0.356 nan 8.150 nan 0.000 0.445 300 A N 1.155 123.997 122.820 0.037 0.000 2.561 300 A HA 0.409 4.729 4.320 0.000 0.000 0.251 300 A C -2.227 175.305 177.584 -0.086 0.000 1.062 300 A CA -0.674 51.351 52.037 -0.020 0.000 0.761 300 A CB -0.502 18.550 19.000 0.086 0.000 0.986 300 A HN 0.309 nan 8.150 nan 0.000 0.510 301 P HA 0.182 nan 4.420 nan 0.000 0.272 301 P C 0.851 178.156 177.300 0.008 0.000 1.240 301 P CA -0.283 62.752 63.100 -0.108 0.000 0.791 301 P CB 0.667 32.264 31.700 -0.171 0.000 0.978 302 S N 0.577 116.276 115.700 -0.002 0.000 2.447 302 S HA -0.122 4.348 4.470 0.000 0.000 0.233 302 S C 1.499 176.063 174.600 -0.061 0.000 1.006 302 S CA 1.097 59.293 58.200 -0.006 0.000 0.957 302 S CB -0.890 62.317 63.200 0.011 0.000 0.773 302 S HN 0.646 nan 8.310 nan 0.000 0.507 303 N N 0.500 119.163 118.700 -0.062 0.000 2.396 303 N HA -0.111 4.629 4.740 0.000 0.000 0.180 303 N C 1.161 176.564 175.510 -0.179 0.000 1.028 303 N CA 1.091 54.079 53.050 -0.103 0.000 0.893 303 N CB -0.554 37.853 38.487 -0.133 0.000 0.967 303 N HN 0.464 nan 8.380 nan 0.000 0.440 304 Y N 0.423 120.677 120.300 -0.076 0.000 2.262 304 Y HA 0.192 4.742 4.550 0.000 0.000 0.295 304 Y C 1.144 177.006 175.900 -0.064 0.000 1.121 304 Y CA 0.376 58.461 58.100 -0.026 0.000 1.144 304 Y CB 0.033 38.524 38.460 0.052 0.000 1.043 304 Y HN 0.146 nan 8.280 nan 0.000 0.528 305 C N 3.073 122.414 119.300 0.068 0.000 2.206 305 C HA 0.510 4.970 4.460 0.000 0.000 0.324 305 C C -0.379 174.543 174.990 -0.113 0.000 1.120 305 C CA -0.932 58.080 59.018 -0.010 0.000 1.546 305 C CB -2.476 25.273 27.740 0.015 0.000 2.023 305 C HN 0.545 nan 8.230 nan 0.000 0.448 306 N N 4.413 122.967 118.700 -0.243 0.000 2.653 306 N HA 0.673 5.413 4.740 0.000 0.000 0.294 306 N C -2.557 172.791 175.510 -0.271 0.000 1.305 306 N CA -1.812 50.966 53.050 -0.453 0.000 0.827 306 N CB 0.577 38.314 38.487 -1.250 0.000 1.415 306 N HN 0.061 nan 8.380 nan 0.000 0.546 307 P HA -0.074 nan 4.420 nan 0.000 0.218 307 P C 1.085 178.380 177.300 -0.009 0.000 1.149 307 P CA 0.786 63.867 63.100 -0.032 0.000 0.817 307 P CB 0.202 31.940 31.700 0.064 0.000 0.785 308 V N 0.405 120.305 119.914 -0.024 0.000 2.270 308 V HA -0.231 3.889 4.120 0.000 0.000 0.245 308 V C 2.504 178.596 176.094 -0.003 0.000 1.043 308 V CA 2.575 64.887 62.300 0.021 0.000 1.014 308 V CB -1.780 30.086 31.823 0.071 0.000 0.645 308 V HN 0.253 nan 8.190 nan 0.000 0.447 309 S N 0.237 115.907 115.700 -0.049 0.000 2.423 309 S HA -0.121 4.349 4.470 0.000 0.000 0.231 309 S C 1.914 176.511 174.600 -0.004 0.000 1.014 309 S CA 1.378 59.568 58.200 -0.018 0.000 0.965 309 S CB -0.471 62.713 63.200 -0.026 0.000 0.785 309 S HN 0.371 nan 8.310 nan 0.000 0.495 310 L N 2.962 124.171 121.223 -0.023 0.000 2.072 310 L HA 0.032 4.372 4.340 0.000 0.000 0.205 310 L C 2.605 179.486 176.870 0.018 0.000 1.079 310 L CA 2.114 56.949 54.840 -0.009 0.000 0.752 310 L CB -1.088 40.956 42.059 -0.025 0.000 0.906 310 L HN 0.541 nan 8.230 nan 0.000 0.436 311 S N -1.112 114.603 115.700 0.026 0.000 2.402 311 S HA -0.124 4.346 4.470 0.000 0.000 0.229 311 S C 1.830 176.454 174.600 0.041 0.000 1.021 311 S CA 0.946 59.175 58.200 0.047 0.000 0.974 311 S CB -0.790 62.452 63.200 0.070 0.000 0.800 311 S HN 0.500 nan 8.310 nan 0.000 0.484 312 N N 2.806 121.527 118.700 0.034 0.000 2.120 312 N HA 0.060 4.800 4.740 0.000 0.000 0.188 312 N C 1.955 177.481 175.510 0.027 0.000 1.024 312 N CA 1.549 54.614 53.050 0.025 0.000 0.852 312 N CB -0.965 37.541 38.487 0.032 0.000 1.003 312 N HN 0.617 nan 8.380 nan 0.000 0.424 313 A N 0.830 123.681 122.820 0.052 0.000 1.902 313 A HA 0.036 4.356 4.320 0.000 0.000 0.217 313 A C 2.346 180.003 177.584 0.122 0.000 1.181 313 A CA 1.884 53.982 52.037 0.101 0.000 0.623 313 A CB -0.833 18.223 19.000 0.092 0.000 0.818 313 A HN 0.311 nan 8.150 nan 0.000 0.443 314 A N -0.594 122.278 122.820 0.087 0.000 1.902 314 A HA 0.000 4.320 4.320 0.000 0.000 0.217 314 A C 2.235 179.807 177.584 -0.020 0.000 1.181 314 A CA 1.745 53.826 52.037 0.074 0.000 0.623 314 A CB -0.930 18.116 19.000 0.077 0.000 0.818 314 A HN 0.367 nan 8.150 nan 0.000 0.443 315 V N 0.050 119.901 119.914 -0.104 0.000 2.287 315 V HA -0.296 3.824 4.120 0.000 0.000 0.248 315 V C 2.567 178.463 176.094 -0.331 0.000 1.053 315 V CA 2.428 64.500 62.300 -0.380 0.000 1.027 315 V CB -0.663 30.943 31.823 -0.363 0.000 0.646 315 V HN 0.795 nan 8.190 nan 0.000 0.447 316 E N -0.295 119.825 120.200 -0.132 0.000 2.077 316 E HA -0.272 4.078 4.350 0.000 0.000 0.193 316 E C 2.196 178.764 176.600 -0.053 0.000 0.989 316 E CA 1.595 57.955 56.400 -0.067 0.000 0.800 316 E CB -0.135 29.587 29.700 0.038 0.000 0.746 316 E HN 0.472 nan 8.360 nan 0.000 0.452 317 L N 0.743 121.971 121.223 0.008 0.000 2.017 317 L HA -0.121 4.219 4.340 0.000 0.000 0.208 317 L C 2.301 179.139 176.870 -0.053 0.000 1.073 317 L CA 2.184 57.018 54.840 -0.010 0.000 0.745 317 L CB -0.572 41.486 42.059 -0.002 0.000 0.894 317 L HN 0.173 nan 8.230 nan 0.000 0.432 318 A N -1.108 121.674 122.820 -0.063 0.000 1.902 318 A HA -0.261 4.059 4.320 0.000 0.000 0.217 318 A C 2.184 179.777 177.584 0.015 0.000 1.181 318 A CA 1.851 53.883 52.037 -0.008 0.000 0.623 318 A CB -0.608 18.416 19.000 0.040 0.000 0.818 318 A HN 0.659 nan 8.150 nan 0.000 0.443 319 Q N -0.302 119.457 119.800 -0.068 0.000 2.084 319 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 319 Q C 1.999 177.981 176.000 -0.029 0.000 0.978 319 Q CA 1.813 57.611 55.803 -0.009 0.000 0.844 319 Q CB -0.209 28.499 28.738 -0.049 0.000 0.898 319 Q HN 0.648 nan 8.270 nan 0.000 0.426 320 K N 0.228 120.580 120.400 -0.080 0.000 2.211 320 K HA -0.070 4.250 4.320 0.000 0.000 0.203 320 K C 1.558 178.115 176.600 -0.071 0.000 1.050 320 K CA 0.790 57.010 56.287 -0.111 0.000 0.945 320 K CB 0.130 32.507 32.500 -0.205 0.000 0.732 320 K HN 0.182 nan 8.250 nan 0.000 0.451 321 L N 0.183 121.382 121.223 -0.041 0.000 2.640 321 L HA 0.107 4.447 4.340 0.000 0.000 0.230 321 L C 0.153 177.032 176.870 0.014 0.000 1.123 321 L CA -0.285 54.538 54.840 -0.029 0.000 0.900 321 L CB -0.126 41.906 42.059 -0.045 0.000 1.146 321 L HN 0.221 nan 8.230 nan 0.000 0.484 322 N N 0.989 119.707 118.700 0.030 0.000 2.735 322 N HA -0.198 4.543 4.740 0.000 0.000 0.248 322 N C -0.456 175.104 175.510 0.084 0.000 1.083 322 N CA 0.553 53.637 53.050 0.055 0.000 0.703 322 N CB -1.287 37.219 38.487 0.032 0.000 1.005 322 N HN 0.242 nan 8.380 nan 0.000 0.550 323 L N -0.021 121.271 121.223 0.116 0.000 2.375 323 L HA 0.466 4.806 4.340 0.000 0.000 0.271 323 L C 1.406 178.384 176.870 0.180 0.000 1.107 323 L CA -0.054 54.876 54.840 0.150 0.000 0.806 323 L CB 0.580 42.729 42.059 0.150 0.000 1.146 323 L HN 0.338 nan 8.230 nan 0.000 0.447 324 E N 2.295 122.568 120.200 0.122 0.000 2.398 324 E HA 0.290 4.640 4.350 0.000 0.000 0.263 324 E C -1.015 175.683 176.600 0.164 0.000 1.046 324 E CA -0.031 56.403 56.400 0.056 0.000 0.908 324 E CB 0.641 30.339 29.700 -0.004 0.000 0.963 324 E HN 0.504 nan 8.360 nan 0.000 0.431 325 Y N -1.674 118.658 120.300 0.053 0.000 2.571 325 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 325 Y C -0.627 175.312 175.900 0.065 0.000 1.076 325 Y CA -1.544 56.605 58.100 0.082 0.000 1.029 325 Y CB 1.778 40.291 38.460 0.090 0.000 1.308 325 Y HN 0.613 nan 8.280 nan 0.000 0.461 326 K N 3.600 124.164 120.400 0.274 0.000 2.550 326 K HA 0.579 4.899 4.320 0.000 0.000 0.252 326 K C -2.245 174.537 176.600 0.303 0.000 0.943 326 K CA -0.636 55.775 56.287 0.207 0.000 0.806 326 K CB 1.549 34.099 32.500 0.084 0.000 1.289 326 K HN 0.767 nan 8.250 nan 0.000 0.435 327 I N 5.422 126.154 120.570 0.270 0.000 2.355 327 I HA 0.266 4.436 4.170 0.000 0.000 0.288 327 I C -0.693 175.549 176.117 0.210 0.000 0.999 327 I CA -0.961 60.487 61.300 0.248 0.000 1.163 327 I CB 0.922 39.045 38.000 0.204 0.000 1.316 327 I HN 0.502 nan 8.210 nan 0.000 0.454 328 L N 6.129 127.492 121.223 0.233 0.000 2.290 328 L HA 0.588 4.928 4.340 0.000 0.000 0.284 328 L C 0.981 177.949 176.870 0.165 0.000 1.078 328 L CA 0.165 55.104 54.840 0.166 0.000 0.815 328 L CB 0.745 42.860 42.059 0.092 0.000 1.162 328 L HN 0.678 nan 8.230 nan 0.000 0.435 329 G N 1.974 110.843 108.800 0.114 0.000 2.557 329 G HA2 0.457 4.417 3.960 0.000 0.000 0.302 329 G HA3 0.457 4.417 3.960 0.000 0.000 0.302 329 G C 0.907 175.842 174.900 0.058 0.000 1.311 329 G CA -0.606 44.548 45.100 0.090 0.000 1.030 329 G HN 0.365 nan 8.290 nan 0.000 0.509 330 V N 0.010 119.941 119.914 0.029 0.000 2.332 330 V HA -0.179 3.941 4.120 0.000 0.000 0.248 330 V C 2.891 178.985 176.094 0.001 0.000 1.055 330 V CA 2.229 64.526 62.300 -0.006 0.000 1.038 330 V CB -0.558 31.253 31.823 -0.020 0.000 0.651 330 V HN 0.702 nan 8.190 nan 0.000 0.450 331 K N -0.172 120.236 120.400 0.013 0.000 2.057 331 K HA -0.193 4.127 4.320 0.000 0.000 0.207 331 K C 2.162 178.772 176.600 0.018 0.000 1.049 331 K CA 1.770 58.065 56.287 0.013 0.000 0.931 331 K CB -0.165 32.345 32.500 0.017 0.000 0.714 331 K HN 0.616 nan 8.250 nan 0.000 0.440 332 E N 0.648 120.865 120.200 0.028 0.000 2.110 332 E HA -0.174 4.176 4.350 0.000 0.000 0.193 332 E C 1.962 178.576 176.600 0.024 0.000 0.988 332 E CA 0.928 57.346 56.400 0.031 0.000 0.804 332 E CB -0.085 29.641 29.700 0.044 0.000 0.745 332 E HN 0.219 nan 8.360 nan 0.000 0.458 333 L N 0.963 122.199 121.223 0.022 0.000 2.141 333 L HA -0.157 4.183 4.340 0.000 0.000 0.209 333 L C 2.270 179.147 176.870 0.011 0.000 1.094 333 L CA 1.124 55.976 54.840 0.020 0.000 0.763 333 L CB -0.271 41.801 42.059 0.023 0.000 0.908 333 L HN 0.115 nan 8.230 nan 0.000 0.437 334 E N 0.068 120.269 120.200 0.001 0.000 2.072 334 E HA -0.237 4.113 4.350 0.000 0.000 0.191 334 E C 2.060 178.667 176.600 0.011 0.000 0.985 334 E CA 1.068 57.468 56.400 0.001 0.000 0.801 334 E CB -0.015 29.683 29.700 -0.003 0.000 0.750 334 E HN 0.457 nan 8.360 nan 0.000 0.452 335 E N 0.618 120.826 120.200 0.014 0.000 2.085 335 E HA -0.178 4.172 4.350 0.000 0.000 0.194 335 E C 1.858 178.470 176.600 0.020 0.000 0.994 335 E CA 0.883 57.293 56.400 0.016 0.000 0.801 335 E CB -0.008 29.702 29.700 0.018 0.000 0.743 335 E HN 0.210 nan 8.360 nan 0.000 0.453 336 L N 0.114 121.352 121.223 0.025 0.000 2.610 336 L HA 0.008 4.348 4.340 0.000 0.000 0.232 336 L C 0.297 177.189 176.870 0.036 0.000 1.149 336 L CA 0.365 55.224 54.840 0.032 0.000 0.872 336 L CB -0.133 41.950 42.059 0.040 0.000 0.992 336 L HN 0.072 nan 8.230 nan 0.000 0.447 337 K N -0.360 120.059 120.400 0.032 0.000 3.167 337 K HA -0.185 4.135 4.320 0.000 0.000 0.272 337 K C 0.058 176.689 176.600 0.051 0.000 1.137 337 K CA 0.477 56.785 56.287 0.036 0.000 0.800 337 K CB -1.520 31.000 32.500 0.035 0.000 1.253 337 K HN 0.287 nan 8.250 nan 0.000 0.497 338 M N 0.631 120.266 119.600 0.059 0.000 3.596 338 M HA 0.029 4.509 4.480 0.000 0.000 0.219 338 M C 1.724 178.069 176.300 0.074 0.000 1.471 338 M CA 0.448 55.807 55.300 0.098 0.000 1.644 338 M CB 0.153 32.856 32.600 0.173 0.000 1.083 338 M HN 0.440 nan 8.290 nan 0.000 0.579 339 G N 0.570 109.405 108.800 0.058 0.000 2.422 339 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 339 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 339 G C 1.501 176.420 174.900 0.033 0.000 1.146 339 G CA 1.052 46.174 45.100 0.037 0.000 0.769 339 G HN 0.657 nan 8.290 nan 0.000 0.547 340 A N 0.085 122.941 122.820 0.061 0.000 1.873 340 A HA 0.014 4.334 4.320 0.000 0.000 0.215 340 A C 2.238 179.849 177.584 0.045 0.000 1.186 340 A CA 1.702 53.768 52.037 0.049 0.000 0.616 340 A CB -0.724 18.301 19.000 0.043 0.000 0.823 340 A HN 0.431 nan 8.150 nan 0.000 0.442 341 Y N 0.659 120.929 120.300 -0.051 0.000 2.145 341 Y HA -0.113 4.437 4.550 0.000 0.000 0.286 341 Y C 1.880 177.740 175.900 -0.067 0.000 1.145 341 Y CA 1.581 59.653 58.100 -0.046 0.000 1.148 341 Y CB -0.684 37.788 38.460 0.020 0.000 0.981 341 Y HN 0.190 nan 8.280 nan 0.000 0.507 342 L N -0.674 120.420 121.223 -0.215 0.000 2.131 342 L HA -0.230 4.110 4.340 0.000 0.000 0.210 342 L C 2.544 179.280 176.870 -0.224 0.000 1.092 342 L CA 1.456 56.110 54.840 -0.310 0.000 0.759 342 L CB -0.697 41.245 42.059 -0.196 0.000 0.903 342 L HN 0.128 nan 8.230 nan 0.000 0.435 343 S N -0.514 115.070 115.700 -0.194 0.000 2.359 343 S HA -0.173 4.297 4.470 0.000 0.000 0.224 343 S C 2.053 176.308 174.600 -0.575 0.000 1.035 343 S CA 1.412 59.445 58.200 -0.278 0.000 1.018 343 S CB -0.297 62.760 63.200 -0.239 0.000 0.876 343 S HN 0.187 nan 8.310 nan 0.000 0.448 344 V N 1.483 121.023 119.914 -0.623 0.000 2.287 344 V HA -0.177 3.943 4.120 0.000 0.000 0.248 344 V C 2.495 178.439 176.094 -0.250 0.000 1.053 344 V CA 1.995 63.934 62.300 -0.601 0.000 1.027 344 V CB -1.373 30.287 31.823 -0.271 0.000 0.646 344 V HN 0.608 nan 8.190 nan 0.000 0.447 345 G N -1.100 107.595 108.800 -0.175 0.000 2.848 345 G HA2 -0.124 3.836 3.960 0.000 0.000 0.208 345 G HA3 -0.124 3.836 3.960 0.000 0.000 0.208 345 G C 1.519 176.386 174.900 -0.055 0.000 1.152 345 G CA 0.157 45.206 45.100 -0.085 0.000 0.789 345 G HN 0.466 nan 8.290 nan 0.000 0.531 346 K N 0.107 120.467 120.400 -0.066 0.000 2.103 346 K HA -0.052 4.268 4.320 0.000 0.000 0.207 346 K C 2.445 179.064 176.600 0.031 0.000 1.048 346 K CA 1.011 57.290 56.287 -0.014 0.000 0.930 346 K CB -0.122 32.385 32.500 0.012 0.000 0.716 346 K HN 0.252 nan 8.250 nan 0.000 0.444 347 G N 0.208 109.050 108.800 0.071 0.000 3.026 347 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 347 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 347 G C 0.169 175.098 174.900 0.048 0.000 1.169 347 G CA -0.132 45.019 45.100 0.085 0.000 0.788 347 G HN 0.146 nan 8.290 nan 0.000 0.533 348 S N -0.169 115.553 115.700 0.035 0.000 2.608 348 S HA 0.412 4.882 4.470 0.000 0.000 0.291 348 S C 1.585 176.151 174.600 -0.056 0.000 1.146 348 S CA -0.649 57.569 58.200 0.029 0.000 1.043 348 S CB 1.004 64.268 63.200 0.106 0.000 1.037 348 S HN 0.270 nan 8.310 nan 0.000 0.520 349 M N 2.337 121.816 119.600 -0.202 0.000 2.558 349 M HA 0.239 4.719 4.480 0.000 0.000 0.255 349 M C -0.932 175.148 176.300 -0.367 0.000 1.113 349 M CA 0.486 55.587 55.300 -0.332 0.000 1.097 349 M CB -0.367 31.937 32.600 -0.493 0.000 1.426 349 M HN 0.523 nan 8.290 nan 0.000 0.488 350 Y N 2.239 122.541 120.300 0.003 0.000 2.326 350 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 350 Y C -2.279 173.624 175.900 0.004 0.000 1.023 350 Y CA -2.792 55.312 58.100 0.007 0.000 1.143 350 Y CB 0.258 38.728 38.460 0.017 0.000 1.183 350 Y HN 0.022 nan 8.280 nan 0.000 0.485 351 P HA 0.039 nan 4.420 nan 0.000 0.271 351 P C -0.753 176.593 177.300 0.076 0.000 1.218 351 P CA -0.346 62.796 63.100 0.071 0.000 0.780 351 P CB 0.613 32.349 31.700 0.059 0.000 0.901 352 N N 2.297 121.000 118.700 0.004 0.000 2.407 352 N HA 0.068 4.808 4.740 0.000 0.000 0.250 352 N C -0.039 175.536 175.510 0.109 0.000 1.236 352 N CA 0.649 53.699 53.050 0.000 0.000 0.879 352 N CB 0.064 38.362 38.487 -0.316 0.000 1.088 352 N HN 0.198 nan 8.380 nan 0.000 0.450 353 K N 1.835 122.365 120.400 0.217 0.000 2.507 353 K HA 0.303 4.623 4.320 0.000 0.000 0.251 353 K C -1.324 175.460 176.600 0.305 0.000 0.943 353 K CA -0.530 55.894 56.287 0.229 0.000 0.794 353 K CB 1.735 34.324 32.500 0.148 0.000 1.188 353 K HN 0.410 nan 8.250 nan 0.000 0.428 354 F N 3.856 123.903 119.950 0.161 0.000 2.411 354 F HA 0.467 4.994 4.527 0.000 0.000 0.352 354 F C -0.203 175.625 175.800 0.047 0.000 1.123 354 F CA -0.979 57.054 58.000 0.055 0.000 1.044 354 F CB 0.630 39.622 39.000 -0.013 0.000 1.135 354 F HN 0.397 nan 8.300 nan 0.000 0.461 355 I N 6.045 126.576 120.570 -0.065 0.000 2.365 355 I HA 0.213 4.383 4.170 0.000 0.000 0.291 355 I C -0.631 175.628 176.117 0.237 0.000 1.004 355 I CA -0.288 61.077 61.300 0.110 0.000 1.311 355 I CB 1.008 39.029 38.000 0.036 0.000 1.401 355 I HN 0.611 nan 8.210 nan 0.000 0.491 356 H N 6.689 125.934 119.070 0.293 0.000 3.092 356 H HA 0.436 4.992 4.556 0.000 0.000 0.308 356 H C -1.526 174.023 175.328 0.369 0.000 1.047 356 H CA -0.941 55.334 56.048 0.378 0.000 1.466 356 H CB 0.818 30.852 29.762 0.454 0.000 1.597 356 H HN 0.342 nan 8.280 nan 0.000 0.512 357 L N 3.676 125.290 121.223 0.651 0.000 2.334 357 L HA 0.461 4.801 4.340 0.000 0.000 0.275 357 L C 0.185 177.452 176.870 0.662 0.000 1.036 357 L CA -0.378 54.781 54.840 0.532 0.000 0.807 357 L CB 1.842 44.128 42.059 0.378 0.000 1.231 357 L HN 0.636 nan 8.230 nan 0.000 0.438 358 T N 1.423 116.245 114.554 0.447 0.000 2.881 358 T HA 0.360 4.710 4.350 0.000 0.000 0.290 358 T C -1.292 173.597 174.700 0.315 0.000 1.000 358 T CA -0.375 61.928 62.100 0.338 0.000 0.978 358 T CB 1.094 70.049 68.868 0.145 0.000 0.997 358 T HN 0.310 nan 8.240 nan 0.000 0.443 359 Y N 2.872 123.335 120.300 0.272 0.000 2.330 359 Y HA 0.630 5.180 4.550 0.000 0.000 0.336 359 Y C -0.175 175.755 175.900 0.049 0.000 1.036 359 Y CA -0.771 57.440 58.100 0.185 0.000 1.125 359 Y CB 0.889 39.530 38.460 0.302 0.000 1.194 359 Y HN 0.478 nan 8.280 nan 0.000 0.469 360 K N 4.588 124.539 120.400 -0.750 0.000 2.426 360 K HA 0.430 4.750 4.320 0.000 0.000 0.254 360 K C -0.843 175.272 176.600 -0.808 0.000 0.936 360 K CA -0.587 55.338 56.287 -0.604 0.000 0.801 360 K CB 1.245 33.577 32.500 -0.279 0.000 1.139 360 K HN 0.805 nan 8.250 nan 0.000 0.424 361 S N 2.534 117.916 115.700 -0.530 0.000 2.563 361 S HA 0.008 4.478 4.470 0.000 0.000 0.284 361 S C 1.538 176.045 174.600 -0.154 0.000 1.331 361 S CA 0.263 58.328 58.200 -0.226 0.000 1.047 361 S CB 1.311 64.517 63.200 0.010 0.000 0.859 361 S HN 0.766 nan 8.310 nan 0.000 0.514 362 K N 2.349 122.697 120.400 -0.087 0.000 2.147 362 K HA 0.081 4.401 4.320 0.000 0.000 0.205 362 K C 1.099 177.677 176.600 -0.037 0.000 1.049 362 K CA 1.266 57.519 56.287 -0.057 0.000 0.936 362 K CB -1.015 31.468 32.500 -0.029 0.000 0.722 362 K HN 0.829 nan 8.250 nan 0.000 0.446 363 G N 0.867 109.655 108.800 -0.021 0.000 2.504 363 G HA2 0.391 4.351 3.960 0.000 0.000 0.288 363 G HA3 0.391 4.351 3.960 0.000 0.000 0.288 363 G C -0.912 173.976 174.900 -0.019 0.000 1.182 363 G CA -0.346 44.745 45.100 -0.014 0.000 0.894 363 G HN 0.381 nan 8.290 nan 0.000 0.521 364 D N -0.662 119.729 120.400 -0.016 0.000 2.836 364 D HA -0.049 4.591 4.640 0.000 0.000 0.220 364 D C 0.522 176.813 176.300 -0.015 0.000 1.094 364 D CA 0.557 54.547 54.000 -0.016 0.000 0.820 364 D CB 0.753 41.546 40.800 -0.012 0.000 1.171 364 D HN 0.004 nan 8.370 nan 0.000 0.507 365 V N 4.287 124.190 119.914 -0.018 0.000 2.427 365 V HA 0.042 4.162 4.120 0.000 0.000 0.268 365 V C 1.467 177.553 176.094 -0.014 0.000 1.046 365 V CA 0.138 62.429 62.300 -0.015 0.000 0.970 365 V CB 1.080 32.892 31.823 -0.019 0.000 1.001 365 V HN 0.463 nan 8.190 nan 0.000 0.476 366 K N 2.774 123.167 120.400 -0.012 0.000 2.354 366 K HA 0.257 4.577 4.320 0.000 0.000 0.194 366 K C 0.266 176.848 176.600 -0.031 0.000 1.038 366 K CA -0.005 56.271 56.287 -0.018 0.000 1.052 366 K CB 0.465 32.957 32.500 -0.013 0.000 0.861 366 K HN 0.245 nan 8.250 nan 0.000 0.535 367 K N 1.429 121.813 120.400 -0.028 0.000 2.565 367 K HA 0.321 4.641 4.320 0.000 0.000 0.251 367 K C -1.663 174.924 176.600 -0.022 0.000 0.956 367 K CA -0.344 55.915 56.287 -0.047 0.000 0.809 367 K CB 1.650 34.130 32.500 -0.033 0.000 1.267 367 K HN -0.138 nan 8.250 nan 0.000 0.438 368 K N 3.606 123.991 120.400 -0.026 0.000 2.292 368 K HA 0.628 4.948 4.320 0.000 0.000 0.257 368 K C -0.320 176.321 176.600 0.068 0.000 0.940 368 K CA -0.670 55.639 56.287 0.037 0.000 0.811 368 K CB 1.752 34.294 32.500 0.071 0.000 1.120 368 K HN 0.417 nan 8.250 nan 0.000 0.428 369 I N 1.570 122.210 120.570 0.116 0.000 2.647 369 I HA 0.444 4.614 4.170 0.000 0.000 0.295 369 I C -0.857 175.360 176.117 0.167 0.000 1.078 369 I CA -1.007 60.399 61.300 0.176 0.000 1.048 369 I CB 2.221 40.326 38.000 0.175 0.000 1.239 369 I HN 0.625 nan 8.210 nan 0.000 0.421 370 A N 7.124 130.057 122.820 0.189 0.000 2.303 370 A HA 0.827 5.147 4.320 0.000 0.000 0.320 370 A C -0.955 176.700 177.584 0.119 0.000 1.192 370 A CA -0.466 51.660 52.037 0.147 0.000 0.821 370 A CB 0.810 19.898 19.000 0.146 0.000 1.188 370 A HN 0.665 nan 8.150 nan 0.000 0.492 371 L N 3.198 124.442 121.223 0.035 0.000 2.287 371 L HA 0.544 4.884 4.340 0.000 0.000 0.287 371 L C -0.884 176.037 176.870 0.085 0.000 1.022 371 L CA -0.806 54.069 54.840 0.058 0.000 0.814 371 L CB 1.629 43.700 42.059 0.019 0.000 1.217 371 L HN 0.409 nan 8.230 nan 0.000 0.420 372 V N 2.208 122.181 119.914 0.098 0.000 2.409 372 V HA 0.661 4.781 4.120 0.000 0.000 0.291 372 V C 0.387 176.514 176.094 0.056 0.000 1.020 372 V CA -0.477 61.865 62.300 0.071 0.000 0.848 372 V CB 1.724 33.610 31.823 0.105 0.000 0.990 372 V HN 0.859 nan 8.190 nan 0.000 0.430 373 G N 3.006 111.808 108.800 0.003 0.000 2.470 373 G HA2 0.509 4.469 3.960 0.000 0.000 0.320 373 G HA3 0.509 4.469 3.960 0.000 0.000 0.320 373 G C -0.663 174.206 174.900 -0.050 0.000 1.245 373 G CA -0.756 44.345 45.100 0.001 0.000 0.935 373 G HN 0.689 nan 8.290 nan 0.000 0.476 374 K N 1.193 121.574 120.400 -0.031 0.000 2.447 374 K HA 0.322 4.642 4.320 0.000 0.000 0.281 374 K C 0.670 177.219 176.600 -0.084 0.000 1.031 374 K CA 0.122 56.373 56.287 -0.060 0.000 1.019 374 K CB 0.401 32.879 32.500 -0.036 0.000 0.918 374 K HN 0.455 nan 8.250 nan 0.000 0.476 375 G N 6.232 114.973 108.800 -0.098 0.000 5.001 375 G HA2 0.248 4.208 3.960 0.000 0.000 0.304 375 G HA3 0.248 4.208 3.960 0.000 0.000 0.304 375 G C -0.422 174.454 174.900 -0.040 0.000 1.400 375 G CA -0.490 44.561 45.100 -0.081 0.000 1.029 375 G HN 0.501 nan 8.290 nan 0.000 0.584 376 I N 2.842 123.388 120.570 -0.041 0.000 2.291 376 I HA 0.114 4.284 4.170 0.000 0.000 0.292 376 I C 1.817 177.935 176.117 0.002 0.000 1.064 376 I CA -0.085 61.209 61.300 -0.010 0.000 1.269 376 I CB 0.507 38.491 38.000 -0.027 0.000 1.418 376 I HN 0.298 nan 8.210 nan 0.000 0.485 377 T N 3.019 117.599 114.554 0.043 0.000 2.985 377 T HA -0.010 4.340 4.350 0.000 0.000 0.266 377 T C 0.274 175.076 174.700 0.171 0.000 1.076 377 T CA 0.661 62.797 62.100 0.060 0.000 1.135 377 T CB 0.039 68.916 68.868 0.015 0.000 0.890 377 T HN 0.303 nan 8.240 nan 0.000 0.480 378 F N 1.152 121.110 119.950 0.013 0.000 2.588 378 F HA 0.491 5.018 4.527 0.000 0.000 0.318 378 F C -2.104 173.719 175.800 0.037 0.000 1.155 378 F CA -1.673 56.342 58.000 0.024 0.000 0.967 378 F CB 2.017 41.032 39.000 0.025 0.000 1.236 378 F HN -0.137 nan 8.300 nan 0.000 0.455 379 D N 2.868 122.846 120.400 -0.703 0.000 2.473 379 D HA 0.199 4.839 4.640 0.000 0.000 0.226 379 D C 0.715 176.610 176.300 -0.676 0.000 1.089 379 D CA 0.131 53.858 54.000 -0.455 0.000 0.883 379 D CB 1.326 41.979 40.800 -0.244 0.000 1.029 379 D HN 0.475 nan 8.370 nan 0.000 0.517 380 S N 2.160 117.654 115.700 -0.343 0.000 2.522 380 S HA 0.165 4.635 4.470 0.000 0.000 0.227 380 S C 1.733 176.296 174.600 -0.061 0.000 0.986 380 S CA 0.641 58.791 58.200 -0.083 0.000 0.929 380 S CB 0.005 63.340 63.200 0.225 0.000 0.769 380 S HN 0.734 nan 8.310 nan 0.000 0.529 381 G N 0.574 109.338 108.800 -0.059 0.000 2.241 381 G HA2 0.103 4.063 3.960 0.000 0.000 0.244 381 G HA3 0.103 4.063 3.960 0.000 0.000 0.244 381 G C 1.252 176.163 174.900 0.020 0.000 0.998 381 G CA 0.337 45.426 45.100 -0.018 0.000 0.621 381 G HN 1.814 nan 8.290 nan 0.000 0.519 382 G N -0.686 108.129 108.800 0.026 0.000 2.569 382 G HA2 -0.202 3.758 3.960 0.000 0.000 0.259 382 G HA3 -0.202 3.758 3.960 0.000 0.000 0.259 382 G C 0.554 175.409 174.900 -0.075 0.000 1.263 382 G CA 0.677 45.790 45.100 0.022 0.000 0.928 382 G HN 1.070 nan 8.290 nan 0.000 0.572 383 Y N 1.263 121.545 120.300 -0.031 0.000 2.256 383 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 383 Y C 2.346 178.216 175.900 -0.050 0.000 1.155 383 Y CA 1.958 60.030 58.100 -0.046 0.000 1.203 383 Y CB -0.230 38.185 38.460 -0.076 0.000 0.980 383 Y HN 0.421 nan 8.280 nan 0.000 0.530 384 N N 1.223 119.951 118.700 0.047 0.000 3.103 384 N HA 0.111 4.851 4.740 0.000 0.000 0.305 384 N C -0.835 174.670 175.510 -0.008 0.000 1.232 384 N CA -0.225 52.830 53.050 0.008 0.000 1.190 384 N CB -0.205 38.272 38.487 -0.016 0.000 1.461 384 N HN 0.081 nan 8.380 nan 0.000 0.538 385 L N 0.910 122.123 121.223 -0.016 0.000 2.525 385 L HA 0.003 4.343 4.340 0.000 0.000 0.278 385 L C 0.216 177.076 176.870 -0.016 0.000 1.218 385 L CA 0.164 54.988 54.840 -0.027 0.000 0.878 385 L CB 0.410 42.446 42.059 -0.038 0.000 1.127 385 L HN 0.261 nan 8.230 nan 0.000 0.492 386 K N 5.329 125.719 120.400 -0.018 0.000 2.054 386 K HA 0.184 4.504 4.320 0.000 0.000 0.242 386 K C 0.489 177.084 176.600 -0.008 0.000 1.157 386 K CA 0.581 56.857 56.287 -0.018 0.000 1.079 386 K CB -0.027 32.452 32.500 -0.035 0.000 1.331 386 K HN 0.765 nan 8.250 nan 0.000 0.317 387 A N 1.644 124.459 122.820 -0.007 0.000 2.358 387 A HA 0.286 4.606 4.320 0.000 0.000 0.223 387 A C 0.782 178.362 177.584 -0.006 0.000 1.218 387 A CA -0.106 51.928 52.037 -0.005 0.000 0.942 387 A CB 0.512 19.510 19.000 -0.005 0.000 1.005 387 A HN 0.567 nan 8.150 nan 0.000 0.514 388 A N 1.171 123.986 122.820 -0.007 0.000 2.386 388 A HA 0.563 4.883 4.320 0.000 0.000 0.248 388 A C -2.481 175.099 177.584 -0.006 0.000 1.082 388 A CA -1.125 50.908 52.037 -0.007 0.000 0.789 388 A CB -0.541 18.454 19.000 -0.009 0.000 1.025 388 A HN 0.184 nan 8.150 nan 0.000 0.490 389 P HA 0.252 nan 4.420 nan 0.000 0.262 389 P C 0.934 178.232 177.300 -0.004 0.000 1.182 389 P CA 1.878 64.974 63.100 -0.006 0.000 0.761 389 P CB 0.516 32.213 31.700 -0.005 0.000 0.795 390 G N 2.543 111.336 108.800 -0.011 0.000 2.162 390 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 390 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 390 G C 0.991 175.884 174.900 -0.011 0.000 0.976 390 G CA 0.516 45.608 45.100 -0.014 0.000 0.655 390 G HN 0.602 nan 8.290 nan 0.000 0.533 391 S N -0.546 115.148 115.700 -0.011 0.000 2.562 391 S HA 0.335 4.805 4.470 0.000 0.000 0.221 391 S C 1.479 176.062 174.600 -0.029 0.000 0.975 391 S CA 1.009 59.203 58.200 -0.010 0.000 0.918 391 S CB -0.307 62.888 63.200 -0.010 0.000 0.772 391 S HN 1.219 nan 8.310 nan 0.000 0.531 392 M N 0.161 119.736 119.600 -0.042 0.000 2.360 392 M HA -0.178 4.302 4.480 0.000 0.000 0.202 392 M C 0.726 176.973 176.300 -0.088 0.000 0.390 392 M CA 0.301 55.558 55.300 -0.072 0.000 0.470 392 M CB -1.760 30.784 32.600 -0.094 0.000 1.637 392 M HN 0.500 nan 8.290 nan 0.000 0.885 393 I N 1.603 122.144 120.570 -0.049 0.000 2.335 393 I HA -0.287 3.883 4.170 0.000 0.000 0.251 393 I C 2.158 178.291 176.117 0.026 0.000 1.129 393 I CA 2.490 63.772 61.300 -0.030 0.000 1.402 393 I CB -0.027 37.995 38.000 0.037 0.000 1.069 393 I HN 0.597 nan 8.210 nan 0.000 0.424 394 D N 0.667 121.069 120.400 0.004 0.000 2.310 394 D HA -0.228 4.412 4.640 0.000 0.000 0.212 394 D C 1.962 178.206 176.300 -0.094 0.000 0.965 394 D CA 0.910 54.913 54.000 0.006 0.000 0.879 394 D CB -0.516 40.269 40.800 -0.025 0.000 0.921 394 D HN 0.476 nan 8.370 nan 0.000 0.510 395 L N -1.089 120.000 121.223 -0.223 0.000 2.558 395 L HA 0.159 4.499 4.340 0.000 0.000 0.225 395 L C 1.758 178.417 176.870 -0.352 0.000 1.128 395 L CA 0.422 54.964 54.840 -0.497 0.000 0.868 395 L CB -0.172 41.438 42.059 -0.749 0.000 1.006 395 L HN -0.236 nan 8.230 nan 0.000 0.454 396 M N 0.518 120.029 119.600 -0.148 0.000 2.632 396 M HA -0.093 4.387 4.480 0.000 0.000 0.256 396 M C 1.879 178.180 176.300 0.002 0.000 1.080 396 M CA 0.970 56.189 55.300 -0.134 0.000 1.084 396 M CB -0.961 31.314 32.600 -0.542 0.000 1.439 396 M HN 0.525 nan 8.290 nan 0.000 0.509 397 K N 0.819 121.329 120.400 0.182 0.000 2.286 397 K HA -0.184 4.136 4.320 0.000 0.000 0.203 397 K C 1.514 178.207 176.600 0.156 0.000 1.045 397 K CA 1.401 57.801 56.287 0.189 0.000 0.935 397 K CB -1.051 31.516 32.500 0.113 0.000 0.737 397 K HN 0.503 nan 8.250 nan 0.000 0.460 398 F N 0.282 120.155 119.950 -0.128 0.000 2.811 398 F HA 0.192 4.719 4.527 0.000 0.000 0.301 398 F C 0.792 176.569 175.800 -0.039 0.000 1.151 398 F CA -0.474 57.482 58.000 -0.073 0.000 1.412 398 F CB 0.100 39.029 39.000 -0.117 0.000 1.113 398 F HN -0.117 nan 8.300 nan 0.000 0.579 399 D N 1.772 122.078 120.400 -0.157 0.000 2.336 399 D HA -0.005 4.635 4.640 0.000 0.000 0.229 399 D C 1.262 177.432 176.300 -0.216 0.000 1.061 399 D CA 0.564 54.366 54.000 -0.331 0.000 0.875 399 D CB 0.035 40.745 40.800 -0.151 0.000 0.904 399 D HN 0.471 nan 8.370 nan 0.000 0.525 400 M N -2.191 117.319 119.600 -0.149 0.000 2.560 400 M HA 0.415 4.895 4.480 0.000 0.000 0.297 400 M C 1.365 177.603 176.300 -0.103 0.000 1.201 400 M CA -0.200 55.040 55.300 -0.101 0.000 0.973 400 M CB 0.341 32.910 32.600 -0.052 0.000 1.401 400 M HN -0.328 nan 8.290 nan 0.000 0.497 401 S N 1.503 117.101 115.700 -0.169 0.000 2.370 401 S HA -0.045 4.425 4.470 0.000 0.000 0.226 401 S C 1.998 176.565 174.600 -0.054 0.000 1.033 401 S CA 1.813 59.948 58.200 -0.108 0.000 1.011 401 S CB -0.769 62.329 63.200 -0.171 0.000 0.852 401 S HN 0.790 nan 8.310 nan 0.000 0.457 402 G N 0.040 108.800 108.800 -0.067 0.000 2.418 402 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 402 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 402 G C 1.760 176.661 174.900 0.002 0.000 1.158 402 G CA 1.070 46.163 45.100 -0.011 0.000 0.771 402 G HN 0.606 nan 8.290 nan 0.000 0.545 403 C N 0.982 120.268 119.300 -0.025 0.000 2.429 403 C HA 0.216 4.676 4.460 0.000 0.000 0.277 403 C C 3.417 178.416 174.990 0.014 0.000 1.262 403 C CA 1.635 60.645 59.018 -0.014 0.000 1.733 403 C CB -1.068 26.643 27.740 -0.047 0.000 2.010 403 C HN 0.530 nan 8.230 nan 0.000 0.483 404 A N 0.476 123.291 122.820 -0.009 0.000 1.902 404 A HA 0.125 4.445 4.320 0.000 0.000 0.217 404 A C 2.516 180.116 177.584 0.026 0.000 1.181 404 A CA 2.208 54.237 52.037 -0.013 0.000 0.623 404 A CB -1.204 17.760 19.000 -0.061 0.000 0.818 404 A HN 0.893 nan 8.150 nan 0.000 0.443 405 A N -0.522 122.314 122.820 0.028 0.000 1.908 405 A HA -0.046 4.274 4.320 0.000 0.000 0.218 405 A C 2.236 179.869 177.584 0.081 0.000 1.181 405 A CA 1.908 53.968 52.037 0.039 0.000 0.627 405 A CB -0.961 18.067 19.000 0.047 0.000 0.818 405 A HN 0.404 nan 8.150 nan 0.000 0.445 406 V N -0.029 119.952 119.914 0.113 0.000 2.343 406 V HA -0.239 3.881 4.120 0.000 0.000 0.247 406 V C 2.543 178.765 176.094 0.212 0.000 1.051 406 V CA 1.935 64.360 62.300 0.209 0.000 1.036 406 V CB -0.686 31.261 31.823 0.207 0.000 0.654 406 V HN 0.568 nan 8.190 nan 0.000 0.451 407 L N 0.196 121.504 121.223 0.141 0.000 2.093 407 L HA -0.027 4.313 4.340 0.000 0.000 0.208 407 L C 2.598 179.534 176.870 0.110 0.000 1.085 407 L CA 1.528 56.438 54.840 0.116 0.000 0.755 407 L CB -1.012 41.176 42.059 0.215 0.000 0.904 407 L HN 0.467 nan 8.230 nan 0.000 0.435 408 G N -1.047 107.847 108.800 0.156 0.000 2.408 408 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 408 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 408 G C 1.795 176.748 174.900 0.089 0.000 1.150 408 G CA 0.745 45.929 45.100 0.139 0.000 0.776 408 G HN 0.456 nan 8.290 nan 0.000 0.542 409 C N 0.987 120.332 119.300 0.075 0.000 2.425 409 C HA 0.229 4.689 4.460 0.000 0.000 0.277 409 C C 3.401 178.405 174.990 0.023 0.000 1.280 409 C CA 1.502 60.577 59.018 0.096 0.000 1.744 409 C CB -1.028 26.843 27.740 0.219 0.000 1.989 409 C HN 0.519 nan 8.230 nan 0.000 0.491 410 A N -1.060 121.599 122.820 -0.268 0.000 1.933 410 A HA -0.148 4.172 4.320 0.000 0.000 0.218 410 A C 2.011 179.370 177.584 -0.375 0.000 1.175 410 A CA 1.775 53.279 52.037 -0.889 0.000 0.628 410 A CB -1.149 17.066 19.000 -1.310 0.000 0.814 410 A HN 0.818 nan 8.150 nan 0.000 0.444 411 Y N 0.301 120.444 120.300 -0.262 0.000 2.097 411 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 411 Y C 2.549 178.409 175.900 -0.067 0.000 1.152 411 Y CA 1.779 59.784 58.100 -0.159 0.000 1.136 411 Y CB -0.853 37.536 38.460 -0.119 0.000 0.975 411 Y HN 0.369 nan 8.280 nan 0.000 0.498 412 C N -0.878 118.356 119.300 -0.110 0.000 2.429 412 C HA -0.143 4.317 4.460 0.000 0.000 0.277 412 C C 2.822 177.704 174.990 -0.179 0.000 1.262 412 C CA 1.091 60.044 59.018 -0.108 0.000 1.733 412 C CB -1.246 26.537 27.740 0.072 0.000 2.010 412 C HN 0.514 nan 8.230 nan 0.000 0.483 413 V N 1.274 121.087 119.914 -0.169 0.000 2.358 413 V HA -0.068 4.052 4.120 0.000 0.000 0.246 413 V C 2.656 178.485 176.094 -0.442 0.000 1.047 413 V CA 2.370 64.513 62.300 -0.260 0.000 1.035 413 V CB -1.433 30.329 31.823 -0.102 0.000 0.658 413 V HN 0.648 nan 8.190 nan 0.000 0.452 414 G N -0.893 107.695 108.800 -0.353 0.000 2.471 414 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 414 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 414 G C 1.634 176.395 174.900 -0.232 0.000 1.125 414 G CA 1.473 46.434 45.100 -0.231 0.000 0.775 414 G HN 0.492 nan 8.290 nan 0.000 0.548 415 T N 0.664 115.004 114.554 -0.356 0.000 2.939 415 T HA 0.139 4.489 4.350 0.000 0.000 0.254 415 T C 2.308 176.902 174.700 -0.177 0.000 1.041 415 T CA 0.234 62.142 62.100 -0.319 0.000 1.142 415 T CB -0.044 68.498 68.868 -0.544 0.000 0.874 415 T HN 0.121 nan 8.240 nan 0.000 0.452 416 L N 0.325 121.449 121.223 -0.164 0.000 2.341 416 L HA 0.196 4.536 4.340 0.000 0.000 0.214 416 L C 0.383 177.206 176.870 -0.079 0.000 1.115 416 L CA 0.366 55.154 54.840 -0.086 0.000 0.820 416 L CB -0.350 41.686 42.059 -0.040 0.000 0.944 416 L HN 0.220 nan 8.230 nan 0.000 0.452 417 K N 0.288 120.603 120.400 -0.142 0.000 3.974 417 K HA -0.137 4.183 4.320 0.000 0.000 0.280 417 K C -2.192 174.428 176.600 0.035 0.000 0.949 417 K CA -0.304 55.958 56.287 -0.042 0.000 0.817 417 K CB -1.367 31.193 32.500 0.099 0.000 1.535 417 K HN 0.240 nan 8.250 nan 0.000 0.444 418 P HA -0.030 nan 4.420 nan 0.000 0.269 418 P C -0.168 177.232 177.300 0.166 0.000 1.215 418 P CA 0.316 63.441 63.100 0.041 0.000 0.780 418 P CB 0.664 32.359 31.700 -0.009 0.000 0.898 419 E N 1.118 121.376 120.200 0.097 0.000 2.318 419 E HA 0.130 4.480 4.350 0.000 0.000 0.265 419 E C 0.354 176.997 176.600 0.071 0.000 1.069 419 E CA -0.631 55.820 56.400 0.085 0.000 0.893 419 E CB 0.201 29.927 29.700 0.043 0.000 1.076 419 E HN 0.378 nan 8.360 nan 0.000 0.414 420 N N -0.651 118.078 118.700 0.048 0.000 2.741 420 N HA -0.172 4.568 4.740 0.000 0.000 0.251 420 N C -1.025 174.502 175.510 0.028 0.000 1.112 420 N CA 0.677 53.741 53.050 0.024 0.000 0.750 420 N CB -1.170 37.324 38.487 0.012 0.000 1.119 420 N HN 0.216 nan 8.380 nan 0.000 0.561 421 V N -0.071 119.880 119.914 0.063 0.000 2.925 421 V HA 0.514 4.634 4.120 0.000 0.000 0.311 421 V C -0.934 175.202 176.094 0.070 0.000 1.104 421 V CA -0.732 61.609 62.300 0.070 0.000 0.954 421 V CB 2.570 34.445 31.823 0.087 0.000 1.022 421 V HN 0.200 nan 8.190 nan 0.000 0.427 422 E N 4.873 125.089 120.200 0.027 0.000 2.218 422 E HA 0.614 4.964 4.350 0.000 0.000 0.263 422 E C -1.684 174.874 176.600 -0.069 0.000 0.879 422 E CA -0.600 55.778 56.400 -0.037 0.000 0.762 422 E CB 1.716 31.375 29.700 -0.069 0.000 1.166 422 E HN 0.662 nan 8.360 nan 0.000 0.415 423 I N 4.193 124.712 120.570 -0.085 0.000 2.436 423 I HA 0.292 4.462 4.170 0.000 0.000 0.289 423 I C -0.428 175.428 176.117 -0.435 0.000 1.010 423 I CA -0.864 60.284 61.300 -0.254 0.000 1.098 423 I CB 1.529 39.351 38.000 -0.296 0.000 1.266 423 I HN 0.458 nan 8.210 nan 0.000 0.434 424 H N 6.286 125.257 119.070 -0.165 0.000 2.488 424 H HA 0.393 4.949 4.556 0.000 0.000 0.322 424 H C -1.208 174.003 175.328 -0.195 0.000 1.078 424 H CA -0.379 55.676 56.048 0.013 0.000 1.260 424 H CB 1.324 31.147 29.762 0.103 0.000 1.425 424 H HN 0.342 nan 8.280 nan 0.000 0.471 425 F N 3.785 123.909 119.950 0.291 0.000 2.375 425 F HA 0.353 4.880 4.527 0.000 0.000 0.361 425 F C -0.009 175.880 175.800 0.148 0.000 1.117 425 F CA -0.553 57.561 58.000 0.190 0.000 1.037 425 F CB 1.038 40.142 39.000 0.173 0.000 1.192 425 F HN 0.173 nan 8.300 nan 0.000 0.452 426 L N 2.683 124.008 121.223 0.170 0.000 2.386 426 L HA 0.687 5.027 4.340 0.000 0.000 0.271 426 L C -0.381 176.353 176.870 -0.226 0.000 0.993 426 L CA -0.682 54.136 54.840 -0.036 0.000 0.819 426 L CB 2.287 44.346 42.059 0.000 0.000 1.294 426 L HN 0.509 nan 8.230 nan 0.000 0.414 427 S N 1.517 116.899 115.700 -0.531 0.000 2.614 427 S HA 0.652 5.122 4.470 0.000 0.000 0.275 427 S C -0.587 173.431 174.600 -0.970 0.000 1.161 427 S CA -0.444 57.419 58.200 -0.562 0.000 0.969 427 S CB 1.660 64.706 63.200 -0.255 0.000 1.059 427 S HN 0.678 nan 8.310 nan 0.000 0.482 428 A N 4.726 126.949 122.820 -0.994 0.000 2.805 428 A HA 0.522 4.842 4.320 0.000 0.000 0.301 428 A C 0.041 177.347 177.584 -0.463 0.000 1.557 428 A CA -0.298 51.099 52.037 -1.067 0.000 1.254 428 A CB -0.594 17.593 19.000 -1.356 0.000 1.114 428 A HN 0.766 nan 8.150 nan 0.000 0.553 429 V N 2.288 122.126 119.914 -0.127 0.000 2.530 429 V HA 0.445 4.565 4.120 0.000 0.000 0.282 429 V C 0.661 176.911 176.094 0.260 0.000 1.048 429 V CA -0.125 62.206 62.300 0.052 0.000 0.997 429 V CB -0.279 31.557 31.823 0.021 0.000 0.987 429 V HN 1.171 nan 8.190 nan 0.000 0.477 430 C N 2.245 121.657 119.300 0.186 0.000 3.272 430 C HA 0.790 5.250 4.460 0.000 0.000 0.363 430 C C -0.872 174.190 174.990 0.120 0.000 1.514 430 C CA -0.917 58.203 59.018 0.169 0.000 1.185 430 C CB 1.624 29.476 27.740 0.187 0.000 1.716 430 C HN 0.886 nan 8.230 nan 0.000 0.440 431 E N 0.790 121.069 120.200 0.132 0.000 2.248 431 E HA 0.456 4.806 4.350 0.000 0.000 0.267 431 E C -1.531 175.154 176.600 0.142 0.000 0.877 431 E CA -0.279 56.217 56.400 0.160 0.000 0.759 431 E CB 1.451 31.293 29.700 0.237 0.000 1.182 431 E HN 0.639 nan 8.360 nan 0.000 0.418 432 N N 5.193 123.976 118.700 0.138 0.000 2.527 432 N HA 0.239 4.979 4.740 0.000 0.000 0.236 432 N C -1.144 174.459 175.510 0.155 0.000 0.999 432 N CA -0.090 53.035 53.050 0.126 0.000 0.935 432 N CB 0.407 38.948 38.487 0.090 0.000 1.132 432 N HN 0.448 nan 8.380 nan 0.000 0.511 433 M N 1.355 121.044 119.600 0.148 0.000 2.755 433 M HA 0.475 4.955 4.480 0.000 0.000 0.298 433 M C -0.710 175.615 176.300 0.043 0.000 1.251 433 M CA -1.028 54.342 55.300 0.117 0.000 0.817 433 M CB 1.620 34.285 32.600 0.108 0.000 1.760 433 M HN -0.066 nan 8.290 nan 0.000 0.473 434 V N 0.671 120.560 119.914 -0.041 0.000 2.384 434 V HA 0.688 4.808 4.120 0.000 0.000 0.287 434 V C -0.169 175.860 176.094 -0.109 0.000 1.020 434 V CA -0.211 61.962 62.300 -0.211 0.000 0.850 434 V CB 1.355 32.967 31.823 -0.353 0.000 0.987 434 V HN 0.945 nan 8.190 nan 0.000 0.436 435 S N 3.116 118.806 115.700 -0.017 0.000 2.615 435 S HA 0.373 4.843 4.470 0.000 0.000 0.269 435 S C 0.714 175.422 174.600 0.180 0.000 1.161 435 S CA -0.263 57.977 58.200 0.066 0.000 0.817 435 S CB 1.811 65.048 63.200 0.062 0.000 1.131 435 S HN 0.849 nan 8.310 nan 0.000 0.467 436 K N 1.487 121.961 120.400 0.124 0.000 2.281 436 K HA -0.021 4.299 4.320 0.000 0.000 0.203 436 K C 0.885 177.550 176.600 0.108 0.000 1.046 436 K CA 2.133 58.492 56.287 0.119 0.000 0.938 436 K CB -0.538 31.999 32.500 0.062 0.000 0.737 436 K HN 0.521 nan 8.250 nan 0.000 0.458 437 N N 0.388 119.149 118.700 0.102 0.000 2.353 437 N HA 0.044 4.784 4.740 0.000 0.000 0.185 437 N C -0.532 175.055 175.510 0.128 0.000 1.098 437 N CA -0.250 52.850 53.050 0.084 0.000 0.872 437 N CB 0.488 39.004 38.487 0.049 0.000 0.970 437 N HN 0.048 nan 8.380 nan 0.000 0.467 438 S N 0.989 116.817 115.700 0.213 0.000 2.573 438 S HA -0.018 4.452 4.470 0.000 0.000 0.277 438 S C -0.103 174.680 174.600 0.304 0.000 1.346 438 S CA -0.526 57.852 58.200 0.297 0.000 1.034 438 S CB 0.130 63.593 63.200 0.438 0.000 0.879 438 S HN 0.291 nan 8.310 nan 0.000 0.528 439 Y N 1.334 121.688 120.300 0.091 0.000 2.426 439 Y HA 0.519 5.069 4.550 0.000 0.000 0.344 439 Y C 0.136 176.073 175.900 0.061 0.000 1.256 439 Y CA -0.976 57.156 58.100 0.053 0.000 1.451 439 Y CB 0.183 38.668 38.460 0.041 0.000 1.342 439 Y HN 0.471 nan 8.280 nan 0.000 0.600 440 R N 2.040 122.452 120.500 -0.147 0.000 2.778 440 R HA 0.498 4.838 4.340 0.000 0.000 0.277 440 R C -2.712 173.401 176.300 -0.311 0.000 0.977 440 R CA -2.246 53.687 56.100 -0.280 0.000 0.950 440 R CB 1.253 31.401 30.300 -0.254 0.000 1.165 440 R HN 0.463 nan 8.270 nan 0.000 0.474 441 P HA 0.025 nan 4.420 nan 0.000 0.268 441 P C 0.499 177.723 177.300 -0.127 0.000 1.204 441 P CA 0.745 63.734 63.100 -0.185 0.000 0.768 441 P CB 0.770 32.396 31.700 -0.123 0.000 0.842 442 G N 2.191 110.940 108.800 -0.085 0.000 2.279 442 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 442 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 442 G C -0.042 174.839 174.900 -0.033 0.000 1.015 442 G CA -0.269 44.799 45.100 -0.053 0.000 0.621 442 G HN 0.506 nan 8.290 nan 0.000 0.506 443 D N 0.708 121.089 120.400 -0.031 0.000 2.449 443 D HA 0.445 5.085 4.640 0.000 0.000 0.236 443 D C 0.717 177.050 176.300 0.056 0.000 1.149 443 D CA 0.443 54.454 54.000 0.018 0.000 0.878 443 D CB 0.769 41.609 40.800 0.067 0.000 1.198 443 D HN 0.389 nan 8.370 nan 0.000 0.446 444 I N 2.996 123.600 120.570 0.057 0.000 2.378 444 I HA 0.327 4.497 4.170 0.000 0.000 0.291 444 I C 0.223 176.394 176.117 0.090 0.000 0.992 444 I CA -0.665 60.684 61.300 0.082 0.000 1.154 444 I CB 0.857 38.900 38.000 0.072 0.000 1.315 444 I HN 0.197 nan 8.210 nan 0.000 0.448 445 I N 1.776 122.414 120.570 0.114 0.000 2.892 445 I HA 0.666 4.836 4.170 0.000 0.000 0.306 445 I C -0.847 175.336 176.117 0.111 0.000 1.078 445 I CA -0.487 60.877 61.300 0.106 0.000 1.032 445 I CB 2.481 40.552 38.000 0.119 0.000 1.229 445 I HN 0.287 nan 8.210 nan 0.000 0.435 446 T N 3.170 117.780 114.554 0.093 0.000 2.786 446 T HA 0.673 5.023 4.350 0.000 0.000 0.283 446 T C 0.113 174.874 174.700 0.101 0.000 0.992 446 T CA -0.404 61.754 62.100 0.097 0.000 0.954 446 T CB 1.446 70.358 68.868 0.073 0.000 0.934 446 T HN 0.842 nan 8.240 nan 0.000 0.440 447 A N 2.102 125.004 122.820 0.138 0.000 2.296 447 A HA 0.523 4.843 4.320 0.000 0.000 0.264 447 A C 1.601 179.256 177.584 0.119 0.000 1.097 447 A CA -0.282 51.839 52.037 0.140 0.000 0.811 447 A CB 0.094 19.239 19.000 0.243 0.000 1.072 447 A HN 0.941 nan 8.150 nan 0.000 0.495 448 S N 0.206 115.970 115.700 0.107 0.000 2.547 448 S HA -0.139 4.332 4.470 0.000 0.000 0.235 448 S C 0.869 175.515 174.600 0.077 0.000 0.980 448 S CA 1.048 59.298 58.200 0.084 0.000 0.941 448 S CB -0.538 62.709 63.200 0.080 0.000 0.763 448 S HN 0.868 nan 8.310 nan 0.000 0.532 449 N N 0.938 119.700 118.700 0.104 0.000 2.322 449 N HA 0.249 4.989 4.740 0.000 0.000 0.194 449 N C 1.209 176.738 175.510 0.031 0.000 1.126 449 N CA 0.520 53.603 53.050 0.056 0.000 0.845 449 N CB -0.361 38.150 38.487 0.040 0.000 0.976 449 N HN 0.519 nan 8.380 nan 0.000 0.475 450 G N 0.046 108.878 108.800 0.052 0.000 2.225 450 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 450 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 450 G C -0.166 174.760 174.900 0.043 0.000 0.988 450 G CA 0.149 45.272 45.100 0.038 0.000 0.625 450 G HN 0.464 nan 8.290 nan 0.000 0.527 451 K N 2.346 122.778 120.400 0.053 0.000 2.416 451 K HA 0.403 4.723 4.320 0.000 0.000 0.283 451 K C 0.934 177.600 176.600 0.110 0.000 1.037 451 K CA 0.673 56.987 56.287 0.045 0.000 0.995 451 K CB 0.491 32.978 32.500 -0.022 0.000 0.938 451 K HN 0.417 nan 8.250 nan 0.000 0.475 452 T N 0.678 115.286 114.554 0.091 0.000 2.869 452 T HA 0.477 4.827 4.350 0.000 0.000 0.295 452 T C 0.219 175.014 174.700 0.160 0.000 0.987 452 T CA -0.707 61.464 62.100 0.119 0.000 1.109 452 T CB 0.449 69.375 68.868 0.096 0.000 0.932 452 T HN 0.332 nan 8.240 nan 0.000 0.518 453 I N 1.874 122.559 120.570 0.193 0.000 2.436 453 I HA 0.340 4.510 4.170 0.000 0.000 0.289 453 I C 0.152 176.384 176.117 0.191 0.000 1.010 453 I CA -0.812 60.640 61.300 0.254 0.000 1.098 453 I CB 2.123 40.334 38.000 0.352 0.000 1.266 453 I HN 0.748 nan 8.210 nan 0.000 0.434 454 E N 5.792 126.095 120.200 0.173 0.000 2.167 454 E HA 0.330 4.680 4.350 0.000 0.000 0.284 454 E C -1.144 175.514 176.600 0.096 0.000 1.016 454 E CA -0.620 55.855 56.400 0.126 0.000 0.817 454 E CB 1.312 31.086 29.700 0.123 0.000 1.080 454 E HN 0.357 nan 8.360 nan 0.000 0.397 455 V N 5.038 124.994 119.914 0.072 0.000 2.427 455 V HA 0.160 4.280 4.120 0.000 0.000 0.268 455 V C 1.154 177.236 176.094 -0.019 0.000 1.046 455 V CA 0.568 62.886 62.300 0.030 0.000 0.970 455 V CB 1.153 32.990 31.823 0.023 0.000 1.001 455 V HN 0.943 nan 8.190 nan 0.000 0.476 456 G N 3.843 112.626 108.800 -0.029 0.000 2.744 456 G HA2 0.040 4.001 3.960 0.000 0.000 0.211 456 G HA3 0.040 4.001 3.960 0.000 0.000 0.211 456 G C 0.515 175.380 174.900 -0.058 0.000 1.146 456 G CA 0.096 45.175 45.100 -0.035 0.000 0.787 456 G HN 0.599 nan 8.290 nan 0.000 0.534 457 N N -0.254 118.399 118.700 -0.078 0.000 2.648 457 N HA 0.019 4.759 4.740 0.000 0.000 0.272 457 N C 0.965 176.417 175.510 -0.097 0.000 1.118 457 N CA 0.337 53.340 53.050 -0.080 0.000 0.973 457 N CB 1.077 39.532 38.487 -0.053 0.000 1.565 457 N HN -0.029 nan 8.380 nan 0.000 0.542 458 T N -1.027 113.430 114.554 -0.162 0.000 3.051 458 T HA -0.069 4.281 4.350 0.000 0.000 0.269 458 T C 0.910 175.640 174.700 0.049 0.000 1.127 458 T CA 0.994 62.972 62.100 -0.202 0.000 1.107 458 T CB 0.078 68.716 68.868 -0.383 0.000 0.898 458 T HN 0.327 nan 8.240 nan 0.000 0.517 459 D N 1.372 121.778 120.400 0.009 0.000 2.340 459 D HA 0.273 4.913 4.640 0.000 0.000 0.220 459 D C 1.206 177.514 176.300 0.013 0.000 1.039 459 D CA 0.075 54.086 54.000 0.019 0.000 0.866 459 D CB -0.273 40.524 40.800 -0.005 0.000 0.913 459 D HN 0.541 nan 8.370 nan 0.000 0.523 460 A N 1.008 123.832 122.820 0.005 0.000 3.163 460 A HA 0.106 4.426 4.320 0.000 0.000 0.283 460 A C 1.548 179.125 177.584 -0.011 0.000 1.412 460 A CA -0.298 51.721 52.037 -0.031 0.000 1.053 460 A CB -0.293 18.653 19.000 -0.091 0.000 1.082 460 A HN 0.175 nan 8.150 nan 0.000 0.639 461 E N 0.031 120.261 120.200 0.050 0.000 2.216 461 E HA -0.070 4.280 4.350 0.000 0.000 0.192 461 E C 1.541 178.145 176.600 0.008 0.000 0.988 461 E CA 1.340 57.786 56.400 0.076 0.000 0.834 461 E CB -0.839 28.932 29.700 0.118 0.000 0.772 461 E HN 0.359 nan 8.360 nan 0.000 0.479 462 G N 2.670 111.465 108.800 -0.009 0.000 2.418 462 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 462 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 462 G C 1.879 176.766 174.900 -0.021 0.000 1.158 462 G CA 1.267 46.358 45.100 -0.015 0.000 0.771 462 G HN 0.465 nan 8.290 nan 0.000 0.545 463 R N 0.302 120.775 120.500 -0.046 0.000 2.189 463 R HA 0.148 4.488 4.340 0.000 0.000 0.223 463 R C 2.188 178.496 176.300 0.014 0.000 1.092 463 R CA 0.938 57.021 56.100 -0.028 0.000 0.989 463 R CB -0.539 29.673 30.300 -0.146 0.000 0.876 463 R HN 0.396 nan 8.270 nan 0.000 0.457 464 L N 1.560 122.761 121.223 -0.036 0.000 2.072 464 L HA -0.074 4.266 4.340 0.000 0.000 0.205 464 L C 2.792 179.655 176.870 -0.011 0.000 1.079 464 L CA 1.763 56.602 54.840 -0.002 0.000 0.752 464 L CB -0.792 41.268 42.059 0.002 0.000 0.906 464 L HN 0.400 nan 8.230 nan 0.000 0.436 465 T N -1.846 112.707 114.554 -0.002 0.000 2.821 465 T HA -0.111 4.239 4.350 0.000 0.000 0.267 465 T C 1.888 176.524 174.700 -0.106 0.000 1.046 465 T CA 0.829 62.916 62.100 -0.023 0.000 1.139 465 T CB -0.477 68.370 68.868 -0.034 0.000 0.871 465 T HN 0.181 nan 8.240 nan 0.000 0.454 466 L N 0.993 122.173 121.223 -0.072 0.000 2.093 466 L HA 0.075 4.415 4.340 0.000 0.000 0.208 466 L C 3.364 180.175 176.870 -0.099 0.000 1.085 466 L CA 0.998 55.805 54.840 -0.056 0.000 0.755 466 L CB -0.853 41.208 42.059 0.003 0.000 0.904 466 L HN 0.383 nan 8.230 nan 0.000 0.435 467 A N 0.132 122.822 122.820 -0.216 0.000 1.884 467 A HA -0.294 4.026 4.320 0.000 0.000 0.219 467 A C 1.996 179.397 177.584 -0.306 0.000 1.197 467 A CA 2.373 54.036 52.037 -0.622 0.000 0.637 467 A CB -0.616 17.631 19.000 -1.254 0.000 0.827 467 A HN 0.375 nan 8.150 nan 0.000 0.450 468 D N -0.588 119.729 120.400 -0.139 0.000 2.149 468 D HA 0.058 4.698 4.640 0.000 0.000 0.201 468 D C 2.282 178.640 176.300 0.096 0.000 0.972 468 D CA 1.255 55.264 54.000 0.015 0.000 0.835 468 D CB -0.349 40.508 40.800 0.095 0.000 0.966 468 D HN 0.417 nan 8.370 nan 0.000 0.476 469 A N 0.982 123.857 122.820 0.092 0.000 1.908 469 A HA -0.142 4.178 4.320 0.000 0.000 0.218 469 A C 2.400 180.104 177.584 0.201 0.000 1.181 469 A CA 0.929 53.101 52.037 0.225 0.000 0.627 469 A CB -0.795 18.232 19.000 0.045 0.000 0.818 469 A HN 0.202 nan 8.150 nan 0.000 0.445 470 L N -0.610 120.670 121.223 0.095 0.000 2.046 470 L HA -0.178 4.162 4.340 0.000 0.000 0.208 470 L C 2.539 179.455 176.870 0.076 0.000 1.077 470 L CA 1.175 56.057 54.840 0.070 0.000 0.747 470 L CB -0.668 41.376 42.059 -0.024 0.000 0.896 470 L HN 0.251 nan 8.230 nan 0.000 0.432 471 V N -0.934 119.037 119.914 0.095 0.000 2.343 471 V HA -0.347 3.773 4.120 0.000 0.000 0.247 471 V C 2.235 178.373 176.094 0.073 0.000 1.051 471 V CA 1.938 64.289 62.300 0.084 0.000 1.036 471 V CB -0.659 31.231 31.823 0.113 0.000 0.654 471 V HN 0.393 nan 8.190 nan 0.000 0.451 472 Y N 1.217 121.506 120.300 -0.018 0.000 2.128 472 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 472 Y C 2.402 178.272 175.900 -0.050 0.000 1.154 472 Y CA 1.930 59.992 58.100 -0.064 0.000 1.149 472 Y CB -0.459 37.919 38.460 -0.136 0.000 0.976 472 Y HN 0.168 nan 8.280 nan 0.000 0.505 473 A N -0.084 122.827 122.820 0.152 0.000 1.902 473 A HA -0.245 4.075 4.320 0.000 0.000 0.217 473 A C 2.180 179.739 177.584 -0.042 0.000 1.181 473 A CA 1.868 53.934 52.037 0.048 0.000 0.623 473 A CB -0.894 18.184 19.000 0.130 0.000 0.818 473 A HN 0.646 nan 8.150 nan 0.000 0.443 474 E N -0.119 120.070 120.200 -0.019 0.000 2.150 474 E HA -0.171 4.179 4.350 0.000 0.000 0.193 474 E C 1.770 178.322 176.600 -0.079 0.000 0.985 474 E CA 1.150 57.531 56.400 -0.032 0.000 0.814 474 E CB -0.081 29.605 29.700 -0.023 0.000 0.752 474 E HN 0.598 nan 8.360 nan 0.000 0.466 475 K N 0.062 120.385 120.400 -0.128 0.000 2.362 475 K HA -0.062 4.258 4.320 0.000 0.000 0.200 475 K C 1.830 178.312 176.600 -0.198 0.000 1.046 475 K CA 0.518 56.707 56.287 -0.163 0.000 0.952 475 K CB 0.066 32.437 32.500 -0.214 0.000 0.753 475 K HN 0.255 nan 8.250 nan 0.000 0.466 476 L N -0.223 120.859 121.223 -0.236 0.000 2.376 476 L HA 0.027 4.367 4.340 0.000 0.000 0.219 476 L C 0.962 177.755 176.870 -0.128 0.000 1.133 476 L CA 0.465 55.158 54.840 -0.244 0.000 0.816 476 L CB -0.465 41.350 42.059 -0.407 0.000 0.933 476 L HN 0.336 nan 8.230 nan 0.000 0.449 477 G N 1.414 110.163 108.800 -0.087 0.000 2.326 477 G HA2 -0.197 3.763 3.960 0.000 0.000 0.286 477 G HA3 -0.197 3.763 3.960 0.000 0.000 0.286 477 G C 0.046 174.934 174.900 -0.021 0.000 1.096 477 G CA 0.209 45.281 45.100 -0.046 0.000 1.003 477 G HN 0.245 nan 8.290 nan 0.000 0.503 478 V N -3.289 116.621 119.914 -0.007 0.000 3.109 478 V HA 0.716 4.836 4.120 0.000 0.000 0.317 478 V C 1.060 177.136 176.094 -0.030 0.000 1.074 478 V CA 0.116 62.427 62.300 0.019 0.000 1.033 478 V CB 1.683 33.556 31.823 0.082 0.000 1.111 478 V HN 0.094 nan 8.190 nan 0.000 0.458 479 D N -0.397 119.939 120.400 -0.108 0.000 2.183 479 D HA 0.086 4.726 4.640 0.000 0.000 0.205 479 D C -0.432 175.670 176.300 -0.330 0.000 0.962 479 D CA 1.798 55.610 54.000 -0.313 0.000 0.849 479 D CB 0.205 40.666 40.800 -0.566 0.000 0.978 479 D HN 0.631 nan 8.370 nan 0.000 0.488 480 Y N -0.275 120.106 120.300 0.136 0.000 2.492 480 Y HA 0.467 5.017 4.550 0.000 0.000 0.346 480 Y C -0.168 175.843 175.900 0.185 0.000 0.997 480 Y CA -0.988 57.220 58.100 0.180 0.000 1.025 480 Y CB 1.688 40.320 38.460 0.287 0.000 1.263 480 Y HN -0.296 nan 8.280 nan 0.000 0.454 481 I N 3.508 124.302 120.570 0.374 0.000 2.389 481 I HA 0.547 4.717 4.170 0.000 0.000 0.288 481 I C -1.042 175.237 176.117 0.269 0.000 0.999 481 I CA -0.981 60.512 61.300 0.322 0.000 1.129 481 I CB 1.541 39.752 38.000 0.351 0.000 1.288 481 I HN 0.216 nan 8.210 nan 0.000 0.444 482 V N 4.717 124.726 119.914 0.158 0.000 2.409 482 V HA 0.316 4.436 4.120 0.000 0.000 0.291 482 V C -0.598 175.555 176.094 0.098 0.000 1.020 482 V CA -0.600 61.702 62.300 0.004 0.000 0.848 482 V CB 1.770 33.469 31.823 -0.206 0.000 0.990 482 V HN 0.862 nan 8.190 nan 0.000 0.430 483 D N 3.904 124.395 120.400 0.153 0.000 2.228 483 D HA 0.677 5.317 4.640 0.000 0.000 0.247 483 D C -0.614 175.775 176.300 0.148 0.000 0.995 483 D CA -0.587 53.538 54.000 0.208 0.000 0.903 483 D CB 2.463 43.474 40.800 0.353 0.000 1.205 483 D HN 0.515 nan 8.370 nan 0.000 0.459 484 I N 0.874 121.519 120.570 0.124 0.000 2.499 484 I HA 0.701 4.871 4.170 0.000 0.000 0.288 484 I C -1.702 174.466 176.117 0.085 0.000 1.048 484 I CA -0.550 60.800 61.300 0.083 0.000 1.062 484 I CB 1.256 39.292 38.000 0.060 0.000 1.238 484 I HN 0.783 nan 8.210 nan 0.000 0.426 485 A N 3.432 126.301 122.820 0.081 0.000 2.574 485 A HA 0.562 4.882 4.320 0.000 0.000 0.297 485 A C -0.338 177.251 177.584 0.009 0.000 1.062 485 A CA -0.476 51.597 52.037 0.059 0.000 0.686 485 A CB 1.363 20.452 19.000 0.149 0.000 1.285 485 A HN 0.680 nan 8.150 nan 0.000 0.403 486 T N 1.073 115.570 114.554 -0.095 0.000 4.219 486 T HA 0.283 4.633 4.350 0.000 0.000 0.263 486 T C 0.733 175.415 174.700 -0.030 0.000 1.217 486 T CA 0.037 62.051 62.100 -0.143 0.000 1.145 486 T CB -0.455 68.114 68.868 -0.497 0.000 1.298 486 T HN 0.551 nan 8.240 nan 0.000 0.999 487 L N 2.500 123.759 121.223 0.061 0.000 2.221 487 L HA 0.300 4.640 4.340 0.000 0.000 0.202 487 L C 1.113 178.035 176.870 0.087 0.000 1.074 487 L CA 1.082 55.976 54.840 0.089 0.000 0.795 487 L CB 0.157 42.324 42.059 0.179 0.000 0.960 487 L HN 0.785 nan 8.230 nan 0.000 0.458 488 T N -4.393 110.230 114.554 0.115 0.000 2.879 488 T HA 0.493 4.843 4.350 0.000 0.000 0.290 488 T C 0.944 175.729 174.700 0.141 0.000 0.993 488 T CA -0.322 61.846 62.100 0.112 0.000 0.975 488 T CB 1.359 70.293 68.868 0.111 0.000 0.981 488 T HN 0.123 nan 8.240 nan 0.000 0.439 489 G N 1.490 110.371 108.800 0.136 0.000 2.462 489 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 489 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 489 G C 1.572 176.601 174.900 0.215 0.000 1.121 489 G CA 0.620 45.820 45.100 0.166 0.000 0.758 489 G HN 1.165 nan 8.290 nan 0.000 0.559 490 A N 0.456 123.392 122.820 0.193 0.000 2.125 490 A HA 0.038 4.358 4.320 0.000 0.000 0.219 490 A C 2.326 180.057 177.584 0.245 0.000 1.156 490 A CA 1.524 53.701 52.037 0.234 0.000 0.671 490 A CB -0.300 18.785 19.000 0.141 0.000 0.794 490 A HN 0.300 nan 8.150 nan 0.000 0.459 491 M N -0.503 119.216 119.600 0.199 0.000 2.202 491 M HA -0.105 4.375 4.480 0.000 0.000 0.262 491 M C 1.947 178.313 176.300 0.111 0.000 1.063 491 M CA 1.222 56.622 55.300 0.167 0.000 1.097 491 M CB -1.339 31.354 32.600 0.155 0.000 1.382 491 M HN 0.437 nan 8.290 nan 0.000 0.413 492 L N -1.946 119.327 121.223 0.083 0.000 2.201 492 L HA -0.209 4.131 4.340 0.000 0.000 0.212 492 L C 1.809 178.539 176.870 -0.233 0.000 1.105 492 L CA 1.040 55.826 54.840 -0.089 0.000 0.775 492 L CB -0.562 41.383 42.059 -0.189 0.000 0.913 492 L HN 0.230 nan 8.230 nan 0.000 0.440 493 Y N -1.535 118.773 120.300 0.013 0.000 2.500 493 Y HA -0.035 4.515 4.550 0.000 0.000 0.270 493 Y C 2.598 178.496 175.900 -0.003 0.000 1.134 493 Y CA 0.593 58.692 58.100 -0.002 0.000 1.293 493 Y CB 0.082 38.543 38.460 0.001 0.000 1.063 493 Y HN 0.207 nan 8.280 nan 0.000 0.534 494 S N -1.154 114.622 115.700 0.126 0.000 2.655 494 S HA 0.088 4.558 4.470 0.000 0.000 0.231 494 S C 1.440 176.035 174.600 -0.008 0.000 1.044 494 S CA 0.258 58.502 58.200 0.074 0.000 0.910 494 S CB -0.466 62.805 63.200 0.119 0.000 0.833 494 S HN 0.307 nan 8.310 nan 0.000 0.581 495 L N 1.001 122.224 121.223 -0.000 0.000 2.575 495 L HA 0.438 4.778 4.340 0.000 0.000 0.228 495 L C 1.532 178.364 176.870 -0.063 0.000 1.075 495 L CA 0.398 55.202 54.840 -0.059 0.000 0.867 495 L CB -0.136 41.934 42.059 0.018 0.000 1.097 495 L HN 0.746 nan 8.230 nan 0.000 0.485 496 G N 0.885 109.666 108.800 -0.031 0.000 2.484 496 G HA2 -0.319 3.641 3.960 0.000 0.000 0.225 496 G HA3 -0.319 3.641 3.960 0.000 0.000 0.225 496 G C 0.540 175.452 174.900 0.019 0.000 1.250 496 G CA 0.121 45.194 45.100 -0.045 0.000 0.926 496 G HN 0.165 nan 8.290 nan 0.000 0.581 497 T N -2.502 112.079 114.554 0.044 0.000 3.081 497 T HA 0.442 4.792 4.350 0.000 0.000 0.250 497 T C 2.069 176.833 174.700 0.107 0.000 1.100 497 T CA 1.750 63.919 62.100 0.116 0.000 1.038 497 T CB 0.366 69.344 68.868 0.184 0.000 0.962 497 T HN 0.662 nan 8.240 nan 0.000 0.516 498 S N -0.251 115.526 115.700 0.130 0.000 2.460 498 S HA 0.298 4.768 4.470 0.000 0.000 0.226 498 S C -0.113 174.697 174.600 0.351 0.000 1.057 498 S CA -0.180 58.167 58.200 0.246 0.000 0.948 498 S CB -0.073 63.320 63.200 0.321 0.000 0.822 498 S HN 0.620 nan 8.310 nan 0.000 0.512 499 Y N 1.203 121.508 120.300 0.009 0.000 2.335 499 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 499 Y C 0.362 176.247 175.900 -0.025 0.000 0.977 499 Y CA -1.295 56.835 58.100 0.050 0.000 1.114 499 Y CB 1.062 39.569 38.460 0.078 0.000 1.182 499 Y HN 0.157 nan 8.280 nan 0.000 0.463 500 A N 2.327 125.171 122.820 0.039 0.000 2.366 500 A HA 0.558 4.878 4.320 0.000 0.000 0.249 500 A C 0.498 178.154 177.584 0.119 0.000 1.084 500 A CA 0.148 52.175 52.037 -0.016 0.000 0.794 500 A CB 0.016 18.980 19.000 -0.059 0.000 1.034 500 A HN 0.862 nan 8.150 nan 0.000 0.491 501 G N -1.099 107.754 108.800 0.088 0.000 2.389 501 G HA2 0.521 4.482 3.960 0.000 0.000 0.317 501 G HA3 0.521 4.482 3.960 0.000 0.000 0.317 501 G C -0.935 173.929 174.900 -0.060 0.000 1.137 501 G CA -0.243 44.874 45.100 0.029 0.000 0.870 501 G HN 1.299 nan 8.290 nan 0.000 0.496 502 V N 2.259 122.059 119.914 -0.189 0.000 2.588 502 V HA 0.824 4.944 4.120 0.000 0.000 0.304 502 V C -1.314 174.636 176.094 -0.240 0.000 1.042 502 V CA -0.933 61.272 62.300 -0.158 0.000 0.877 502 V CB 1.097 32.825 31.823 -0.159 0.000 0.996 502 V HN 0.561 nan 8.190 nan 0.000 0.425 503 F N 4.206 124.138 119.950 -0.030 0.000 2.579 503 F HA 0.984 5.511 4.527 0.000 0.000 0.324 503 F C 0.703 176.370 175.800 -0.221 0.000 1.058 503 F CA -0.017 58.014 58.000 0.051 0.000 0.944 503 F CB 2.590 41.679 39.000 0.148 0.000 1.245 503 F HN 0.786 nan 8.300 nan 0.000 0.477 504 G N 0.510 109.336 108.800 0.043 0.000 2.506 504 G HA2 0.257 4.217 3.960 0.000 0.000 0.292 504 G HA3 0.257 4.217 3.960 0.000 0.000 0.292 504 G C -1.206 173.744 174.900 0.084 0.000 1.425 504 G CA -0.902 44.045 45.100 -0.255 0.000 0.788 504 G HN 0.600 nan 8.290 nan 0.000 0.490 505 N N -0.425 118.393 118.700 0.197 0.000 2.230 505 N HA 0.089 4.829 4.740 0.000 0.000 0.202 505 N C -0.036 175.576 175.510 0.170 0.000 1.119 505 N CA -0.278 52.945 53.050 0.289 0.000 0.851 505 N CB 0.611 39.353 38.487 0.424 0.000 0.990 505 N HN 0.426 nan 8.380 nan 0.000 0.497 506 N N 0.508 119.255 118.700 0.077 0.000 2.519 506 N HA 0.082 4.822 4.740 0.000 0.000 0.291 506 N C -0.409 175.049 175.510 -0.087 0.000 1.107 506 N CA -0.120 52.950 53.050 0.034 0.000 0.904 506 N CB 1.849 40.385 38.487 0.083 0.000 1.500 506 N HN 0.022 nan 8.380 nan 0.000 0.510 507 E N 2.250 122.399 120.200 -0.084 0.000 2.047 507 E HA -0.211 4.139 4.350 0.000 0.000 0.191 507 E C 1.700 178.152 176.600 -0.246 0.000 0.987 507 E CA 2.003 58.273 56.400 -0.217 0.000 0.799 507 E CB 0.284 29.918 29.700 -0.111 0.000 0.752 507 E HN 0.811 nan 8.360 nan 0.000 0.449 508 E N 1.058 121.184 120.200 -0.123 0.000 2.070 508 E HA -0.237 4.113 4.350 0.000 0.000 0.197 508 E C 1.870 178.375 176.600 -0.159 0.000 1.004 508 E CA 1.587 57.928 56.400 -0.099 0.000 0.805 508 E CB -1.020 28.680 29.700 0.000 0.000 0.744 508 E HN 0.180 nan 8.360 nan 0.000 0.451 509 L N 0.043 121.164 121.223 -0.169 0.000 2.046 509 L HA -0.015 4.325 4.340 0.000 0.000 0.208 509 L C 2.515 179.163 176.870 -0.370 0.000 1.077 509 L CA 1.806 56.465 54.840 -0.301 0.000 0.747 509 L CB -0.353 41.549 42.059 -0.262 0.000 0.896 509 L HN 0.443 nan 8.230 nan 0.000 0.432 510 I N -0.023 120.293 120.570 -0.423 0.000 2.163 510 I HA -0.323 3.847 4.170 0.000 0.000 0.243 510 I C 2.121 177.936 176.117 -0.503 0.000 1.085 510 I CA 1.332 62.286 61.300 -0.577 0.000 1.347 510 I CB -0.577 36.849 38.000 -0.956 0.000 1.044 510 I HN 0.368 nan 8.210 nan 0.000 0.408 511 N N 0.949 119.389 118.700 -0.433 0.000 2.166 511 N HA -0.166 4.574 4.740 0.000 0.000 0.186 511 N C 1.735 177.125 175.510 -0.200 0.000 1.019 511 N CA 1.207 54.076 53.050 -0.301 0.000 0.856 511 N CB -0.219 38.128 38.487 -0.233 0.000 0.993 511 N HN 0.410 nan 8.380 nan 0.000 0.426 512 K N 0.436 120.731 120.400 -0.175 0.000 2.057 512 K HA -0.020 4.300 4.320 0.000 0.000 0.207 512 K C 1.862 178.425 176.600 -0.062 0.000 1.049 512 K CA 0.703 56.952 56.287 -0.064 0.000 0.931 512 K CB 0.018 32.529 32.500 0.018 0.000 0.714 512 K HN 0.097 nan 8.250 nan 0.000 0.440 513 I N 1.504 121.936 120.570 -0.230 0.000 2.179 513 I HA -0.242 3.928 4.170 0.000 0.000 0.242 513 I C 2.287 178.296 176.117 -0.181 0.000 1.088 513 I CA 1.427 62.563 61.300 -0.275 0.000 1.357 513 I CB -1.071 36.691 38.000 -0.398 0.000 1.051 513 I HN 0.178 nan 8.210 nan 0.000 0.409 514 L N 0.086 121.186 121.223 -0.205 0.000 2.042 514 L HA -0.269 4.071 4.340 0.000 0.000 0.210 514 L C 2.685 179.490 176.870 -0.108 0.000 1.076 514 L CA 1.438 56.180 54.840 -0.163 0.000 0.749 514 L CB -0.673 41.264 42.059 -0.203 0.000 0.893 514 L HN 0.266 nan 8.230 nan 0.000 0.432 515 Q N 0.253 119.999 119.800 -0.091 0.000 2.084 515 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 515 Q C 2.214 178.199 176.000 -0.027 0.000 0.978 515 Q CA 2.294 58.067 55.803 -0.050 0.000 0.844 515 Q CB -0.184 28.531 28.738 -0.039 0.000 0.898 515 Q HN 0.376 nan 8.270 nan 0.000 0.426 516 S N -0.329 115.366 115.700 -0.009 0.000 2.382 516 S HA -0.182 4.288 4.470 0.000 0.000 0.228 516 S C 1.951 176.532 174.600 -0.031 0.000 1.027 516 S CA 1.086 59.293 58.200 0.012 0.000 0.991 516 S CB -0.626 62.610 63.200 0.061 0.000 0.823 516 S HN 0.530 nan 8.310 nan 0.000 0.469 517 S N 1.407 117.069 115.700 -0.064 0.000 2.368 517 S HA -0.132 4.338 4.470 0.000 0.000 0.225 517 S C 1.865 176.416 174.600 -0.082 0.000 1.030 517 S CA 0.987 59.136 58.200 -0.085 0.000 0.999 517 S CB -0.179 62.969 63.200 -0.086 0.000 0.844 517 S HN 0.295 nan 8.310 nan 0.000 0.459 518 K N 0.934 121.297 120.400 -0.061 0.000 2.057 518 K HA -0.025 4.295 4.320 0.000 0.000 0.206 518 K C 2.489 179.065 176.600 -0.040 0.000 1.050 518 K CA 1.816 58.071 56.287 -0.053 0.000 0.935 518 K CB -1.530 30.949 32.500 -0.035 0.000 0.715 518 K HN 0.739 nan 8.250 nan 0.000 0.439 519 T N -1.009 113.536 114.554 -0.014 0.000 3.043 519 T HA -0.027 4.323 4.350 0.000 0.000 0.263 519 T C 1.994 176.724 174.700 0.050 0.000 1.094 519 T CA 1.143 63.254 62.100 0.018 0.000 1.127 519 T CB -0.140 68.748 68.868 0.033 0.000 0.905 519 T HN 0.185 nan 8.240 nan 0.000 0.490 520 S N 1.321 117.039 115.700 0.029 0.000 2.528 520 S HA 0.107 4.577 4.470 0.000 0.000 0.219 520 S C 1.023 175.633 174.600 0.016 0.000 0.985 520 S CA 0.000 58.238 58.200 0.063 0.000 0.914 520 S CB -0.586 62.604 63.200 -0.016 0.000 0.776 520 S HN 0.498 nan 8.310 nan 0.000 0.526 521 N N 1.641 120.280 118.700 -0.102 0.000 2.741 521 N HA -0.131 4.609 4.740 0.000 0.000 0.250 521 N C -1.241 174.133 175.510 -0.227 0.000 1.115 521 N CA 1.018 53.898 53.050 -0.283 0.000 0.724 521 N CB -1.299 36.782 38.487 -0.678 0.000 1.090 521 N HN 0.737 nan 8.380 nan 0.000 0.558 522 E N 0.997 121.095 120.200 -0.171 0.000 2.073 522 E HA 0.265 4.615 4.350 0.000 0.000 0.269 522 E C -2.350 174.190 176.600 -0.101 0.000 0.917 522 E CA -1.590 54.685 56.400 -0.208 0.000 0.757 522 E CB 1.193 30.540 29.700 -0.589 0.000 1.111 522 E HN 0.119 nan 8.360 nan 0.000 0.410 523 P HA 0.120 nan 4.420 nan 0.000 0.276 523 P C -0.548 176.672 177.300 -0.133 0.000 1.230 523 P CA -0.206 62.696 63.100 -0.329 0.000 0.776 523 P CB 1.134 32.258 31.700 -0.959 0.000 0.888 524 V N 3.593 123.451 119.914 -0.092 0.000 2.925 524 V HA 0.488 4.608 4.120 0.000 0.000 0.311 524 V C -1.017 175.228 176.094 0.253 0.000 1.104 524 V CA -0.585 61.779 62.300 0.106 0.000 0.954 524 V CB 3.109 34.966 31.823 0.057 0.000 1.022 524 V HN 0.658 nan 8.190 nan 0.000 0.427 525 W N 3.329 124.689 121.300 0.099 0.000 2.883 525 W HA 0.424 5.084 4.660 0.000 0.000 0.335 525 W C -1.527 175.034 176.519 0.069 0.000 1.083 525 W CA -0.832 56.593 57.345 0.132 0.000 1.233 525 W CB 2.049 31.623 29.460 0.191 0.000 1.412 525 W HN 0.757 nan 8.180 nan 0.000 0.490 526 W N 7.541 128.529 121.300 -0.520 0.000 2.304 526 W HA 0.459 5.119 4.660 0.000 0.000 0.313 526 W C -1.355 174.984 176.519 -0.301 0.000 1.323 526 W CA -0.539 56.555 57.345 -0.418 0.000 1.223 526 W CB 0.125 29.326 29.460 -0.432 0.000 1.237 526 W HN 0.182 nan 8.180 nan 0.000 0.535 527 L N 9.427 130.465 121.223 -0.308 0.000 2.362 527 L HA 0.489 4.829 4.340 0.000 0.000 0.271 527 L C -1.743 174.888 176.870 -0.399 0.000 1.002 527 L CA -2.284 52.270 54.840 -0.476 0.000 0.818 527 L CB 2.313 43.950 42.059 -0.703 0.000 1.298 527 L HN 0.283 nan 8.230 nan 0.000 0.420 528 P HA 0.235 nan 4.420 nan 0.000 0.277 528 P C -0.798 176.666 177.300 0.274 0.000 1.240 528 P CA -0.224 62.844 63.100 -0.054 0.000 0.798 528 P CB 1.163 32.790 31.700 -0.121 0.000 0.979 529 I N 3.390 124.131 120.570 0.285 0.000 2.291 529 I HA 0.264 4.434 4.170 0.000 0.000 0.290 529 I C 0.580 176.756 176.117 0.099 0.000 1.050 529 I CA -0.518 60.944 61.300 0.270 0.000 1.245 529 I CB 0.232 38.422 38.000 0.317 0.000 1.405 529 I HN 0.122 nan 8.210 nan 0.000 0.478 530 I N 6.909 127.472 120.570 -0.012 0.000 2.291 530 I HA 0.131 4.301 4.170 0.000 0.000 0.292 530 I C 1.192 177.172 176.117 -0.229 0.000 1.064 530 I CA -0.251 60.904 61.300 -0.241 0.000 1.269 530 I CB 0.620 38.250 38.000 -0.616 0.000 1.418 530 I HN 0.550 nan 8.210 nan 0.000 0.485 531 N N 4.191 122.824 118.700 -0.112 0.000 2.223 531 N HA -0.208 4.532 4.740 0.000 0.000 0.185 531 N C 1.598 177.083 175.510 -0.042 0.000 1.016 531 N CA 0.970 53.995 53.050 -0.041 0.000 0.863 531 N CB 0.024 38.507 38.487 -0.006 0.000 0.983 531 N HN 0.614 nan 8.380 nan 0.000 0.429 532 E N 0.113 120.245 120.200 -0.113 0.000 2.267 532 E HA -0.171 4.179 4.350 0.000 0.000 0.197 532 E C 0.817 177.501 176.600 0.140 0.000 0.998 532 E CA 0.959 57.343 56.400 -0.026 0.000 0.830 532 E CB -0.079 29.589 29.700 -0.054 0.000 0.751 532 E HN 0.598 nan 8.360 nan 0.000 0.491 533 Y N -1.409 118.921 120.300 0.051 0.000 2.511 533 Y HA 0.084 4.634 4.550 0.000 0.000 0.279 533 Y C 2.170 178.102 175.900 0.053 0.000 1.157 533 Y CA -0.261 57.870 58.100 0.051 0.000 1.300 533 Y CB 0.226 38.722 38.460 0.060 0.000 1.052 533 Y HN -0.025 nan 8.280 nan 0.000 0.529 534 R N 2.045 122.649 120.500 0.173 0.000 2.105 534 R HA -0.157 4.183 4.340 0.000 0.000 0.239 534 R C 2.144 178.504 176.300 0.100 0.000 1.135 534 R CA 1.551 57.723 56.100 0.120 0.000 0.967 534 R CB -0.740 29.603 30.300 0.072 0.000 0.861 534 R HN 0.231 nan 8.270 nan 0.000 0.442 535 A N -0.419 122.457 122.820 0.092 0.000 2.070 535 A HA -0.148 4.172 4.320 0.000 0.000 0.220 535 A C 2.060 179.685 177.584 0.067 0.000 1.159 535 A CA 1.905 53.982 52.037 0.067 0.000 0.656 535 A CB -1.139 17.894 19.000 0.056 0.000 0.800 535 A HN 0.647 nan 8.150 nan 0.000 0.453 536 T N -2.190 112.415 114.554 0.086 0.000 3.007 536 T HA 0.056 4.406 4.350 0.000 0.000 0.270 536 T C 1.362 176.105 174.700 0.071 0.000 1.107 536 T CA 1.099 63.237 62.100 0.064 0.000 1.118 536 T CB -0.401 68.496 68.868 0.049 0.000 0.889 536 T HN 0.344 nan 8.240 nan 0.000 0.506 537 L N 0.611 121.890 121.223 0.094 0.000 2.592 537 L HA 0.267 4.607 4.340 0.000 0.000 0.227 537 L C 0.240 177.165 176.870 0.092 0.000 1.127 537 L CA -0.334 54.575 54.840 0.115 0.000 0.884 537 L CB -0.399 41.759 42.059 0.165 0.000 1.065 537 L HN 0.136 nan 8.230 nan 0.000 0.457 538 N N 1.207 119.943 118.700 0.061 0.000 2.400 538 N HA -0.008 4.732 4.740 0.000 0.000 0.267 538 N C 0.102 175.631 175.510 0.032 0.000 1.208 538 N CA 0.273 53.346 53.050 0.038 0.000 0.951 538 N CB 0.815 39.313 38.487 0.019 0.000 1.227 538 N HN -0.045 nan 8.380 nan 0.000 0.488 539 S N 1.407 117.134 115.700 0.045 0.000 2.562 539 S HA 0.034 4.504 4.470 0.000 0.000 0.281 539 S C 1.462 176.050 174.600 -0.021 0.000 1.333 539 S CA -0.407 57.819 58.200 0.044 0.000 1.052 539 S CB 0.810 64.063 63.200 0.088 0.000 0.884 539 S HN 0.505 nan 8.310 nan 0.000 0.506 540 K N 3.446 123.807 120.400 -0.065 0.000 2.097 540 K HA -0.038 4.282 4.320 0.000 0.000 0.206 540 K C 0.791 177.105 176.600 -0.476 0.000 1.049 540 K CA 1.959 58.078 56.287 -0.281 0.000 0.933 540 K CB -0.272 32.019 32.500 -0.350 0.000 0.717 540 K HN 0.788 nan 8.250 nan 0.000 0.442 541 Y N -1.214 119.100 120.300 0.023 0.000 2.609 541 Y HA 0.454 5.004 4.550 0.000 0.000 0.281 541 Y C 0.945 176.862 175.900 0.029 0.000 1.132 541 Y CA 0.096 58.209 58.100 0.023 0.000 1.264 541 Y CB -0.098 38.374 38.460 0.020 0.000 1.325 541 Y HN 0.028 nan 8.280 nan 0.000 0.514 542 A N 0.005 122.930 122.820 0.175 0.000 2.247 542 A HA 0.263 4.583 4.320 0.000 0.000 0.313 542 A C 0.653 178.288 177.584 0.085 0.000 1.109 542 A CA -0.114 52.001 52.037 0.130 0.000 0.890 542 A CB 0.128 19.213 19.000 0.142 0.000 1.239 542 A HN 0.220 nan 8.150 nan 0.000 0.506 543 D N -0.763 119.682 120.400 0.074 0.000 2.178 543 D HA 0.036 4.676 4.640 0.000 0.000 0.202 543 D C 0.304 176.630 176.300 0.045 0.000 0.974 543 D CA 1.607 55.630 54.000 0.039 0.000 0.841 543 D CB 0.126 40.937 40.800 0.018 0.000 0.953 543 D HN 0.407 nan 8.370 nan 0.000 0.478 544 I N -0.285 120.343 120.570 0.096 0.000 2.918 544 I HA 0.135 4.305 4.170 0.000 0.000 0.301 544 I C -1.451 174.790 176.117 0.208 0.000 1.312 544 I CA -0.778 60.604 61.300 0.136 0.000 1.007 544 I CB 2.101 40.174 38.000 0.121 0.000 1.281 544 I HN -0.339 nan 8.210 nan 0.000 0.440 545 N N 4.880 123.703 118.700 0.205 0.000 2.499 545 N HA 0.155 4.895 4.740 0.000 0.000 0.281 545 N C 0.351 176.010 175.510 0.250 0.000 1.098 545 N CA -0.184 52.976 53.050 0.183 0.000 0.979 545 N CB 1.792 40.349 38.487 0.116 0.000 1.121 545 N HN 0.646 nan 8.380 nan 0.000 0.466 546 Q N 2.065 121.926 119.800 0.102 0.000 2.135 546 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 546 Q C 0.238 176.065 176.000 -0.289 0.000 0.981 546 Q CA 1.311 56.937 55.803 -0.295 0.000 0.856 546 Q CB 0.141 28.745 28.738 -0.224 0.000 0.902 546 Q HN 0.760 nan 8.270 nan 0.000 0.425 547 I N -3.805 116.713 120.570 -0.088 0.000 3.042 547 I HA 0.484 4.654 4.170 0.000 0.000 0.310 547 I C -0.529 175.590 176.117 0.004 0.000 1.117 547 I CA -1.234 60.033 61.300 -0.055 0.000 1.003 547 I CB 2.073 40.034 38.000 -0.065 0.000 1.228 547 I HN -0.231 nan 8.210 nan 0.000 0.443 548 S N 1.060 116.762 115.700 0.003 0.000 2.586 548 S HA 0.314 4.784 4.470 0.000 0.000 0.274 548 S C 1.070 175.664 174.600 -0.010 0.000 1.281 548 S CA 0.075 58.279 58.200 0.006 0.000 1.035 548 S CB 1.106 64.303 63.200 -0.005 0.000 0.962 548 S HN 0.895 nan 8.310 nan 0.000 0.512 549 S N 3.291 118.988 115.700 -0.006 0.000 2.371 549 S HA -0.071 4.399 4.470 0.000 0.000 0.221 549 S C 1.930 176.514 174.600 -0.027 0.000 1.036 549 S CA 1.067 59.260 58.200 -0.013 0.000 0.965 549 S CB -0.931 62.266 63.200 -0.005 0.000 0.845 549 S HN 0.852 nan 8.310 nan 0.000 0.475 550 S N 1.422 117.103 115.700 -0.033 0.000 2.355 550 S HA 0.212 4.682 4.470 0.000 0.000 0.216 550 S C 0.732 175.281 174.600 -0.085 0.000 1.037 550 S CA 0.164 58.334 58.200 -0.050 0.000 0.955 550 S CB -1.125 62.050 63.200 -0.042 0.000 0.877 550 S HN 0.304 nan 8.310 nan 0.000 0.488 551 V N 3.729 123.573 119.914 -0.117 0.000 2.493 551 V HA 0.090 4.210 4.120 0.000 0.000 0.292 551 V C 1.097 177.103 176.094 -0.148 0.000 1.016 551 V CA 0.326 62.502 62.300 -0.207 0.000 1.097 551 V CB 0.470 32.096 31.823 -0.328 0.000 0.947 551 V HN 0.472 nan 8.190 nan 0.000 0.479 552 K N 3.588 123.901 120.400 -0.144 0.000 2.418 552 K HA 0.182 4.502 4.320 0.000 0.000 0.195 552 K C 1.245 177.804 176.600 -0.068 0.000 1.035 552 K CA 0.654 56.884 56.287 -0.096 0.000 1.003 552 K CB 0.208 32.654 32.500 -0.090 0.000 0.793 552 K HN 0.760 nan 8.250 nan 0.000 0.494 553 A N 2.149 124.917 122.820 -0.087 0.000 3.052 553 A HA 0.009 4.329 4.320 0.000 0.000 0.266 553 A C 1.468 179.083 177.584 0.051 0.000 1.855 553 A CA 0.114 52.158 52.037 0.013 0.000 1.473 553 A CB -0.697 18.344 19.000 0.067 0.000 1.038 553 A HN 0.306 nan 8.150 nan 0.000 0.619 554 S N 0.275 115.998 115.700 0.039 0.000 2.423 554 S HA -0.130 4.340 4.470 0.000 0.000 0.231 554 S C 1.771 176.402 174.600 0.053 0.000 1.014 554 S CA 1.548 59.769 58.200 0.034 0.000 0.965 554 S CB -0.336 62.874 63.200 0.017 0.000 0.785 554 S HN 0.557 nan 8.310 nan 0.000 0.495 555 S N 1.928 117.685 115.700 0.094 0.000 2.402 555 S HA 0.163 4.633 4.470 0.000 0.000 0.229 555 S C 1.734 176.250 174.600 -0.141 0.000 1.021 555 S CA 1.191 59.424 58.200 0.056 0.000 0.974 555 S CB -0.460 62.890 63.200 0.250 0.000 0.800 555 S HN 0.549 nan 8.310 nan 0.000 0.484 556 I N 1.039 121.650 120.570 0.068 0.000 2.286 556 I HA -0.091 4.079 4.170 0.000 0.000 0.245 556 I C 2.135 178.312 176.117 0.100 0.000 1.104 556 I CA 0.751 62.118 61.300 0.111 0.000 1.397 556 I CB -0.496 37.723 38.000 0.366 0.000 1.072 556 I HN 0.134 nan 8.210 nan 0.000 0.417 557 V N 1.398 121.392 119.914 0.133 0.000 2.332 557 V HA -0.314 3.806 4.120 0.000 0.000 0.248 557 V C 2.782 178.940 176.094 0.107 0.000 1.055 557 V CA 2.068 64.447 62.300 0.132 0.000 1.038 557 V CB -1.059 30.817 31.823 0.088 0.000 0.651 557 V HN 0.494 nan 8.190 nan 0.000 0.450 558 A N -0.410 122.432 122.820 0.037 0.000 1.902 558 A HA -0.208 4.112 4.320 0.000 0.000 0.217 558 A C 2.483 180.095 177.584 0.047 0.000 1.181 558 A CA 2.247 54.301 52.037 0.028 0.000 0.623 558 A CB -0.670 18.318 19.000 -0.020 0.000 0.818 558 A HN 0.517 nan 8.150 nan 0.000 0.443 559 S N -0.184 115.481 115.700 -0.057 0.000 2.368 559 S HA -0.081 4.389 4.470 0.000 0.000 0.225 559 S C 1.794 176.525 174.600 0.218 0.000 1.030 559 S CA 1.393 59.616 58.200 0.038 0.000 0.999 559 S CB -0.429 62.676 63.200 -0.159 0.000 0.844 559 S HN 0.498 nan 8.310 nan 0.000 0.459 560 L N -0.013 121.316 121.223 0.177 0.000 2.083 560 L HA -0.091 4.249 4.340 0.000 0.000 0.209 560 L C 2.168 179.127 176.870 0.149 0.000 1.083 560 L CA 1.220 56.163 54.840 0.171 0.000 0.752 560 L CB -0.437 41.724 42.059 0.169 0.000 0.899 560 L HN 0.274 nan 8.230 nan 0.000 0.433 561 F N 0.455 120.442 119.950 0.063 0.000 2.075 561 F HA -0.233 4.294 4.527 0.000 0.000 0.297 561 F C 2.200 178.077 175.800 0.129 0.000 1.113 561 F CA 1.608 59.664 58.000 0.093 0.000 1.218 561 F CB -0.144 38.907 39.000 0.086 0.000 0.984 561 F HN -0.148 nan 8.300 nan 0.000 0.472 562 L N 0.392 121.724 121.223 0.181 0.000 2.083 562 L HA -0.247 4.093 4.340 0.000 0.000 0.209 562 L C 2.480 179.130 176.870 -0.368 0.000 1.083 562 L CA 1.781 56.619 54.840 -0.002 0.000 0.752 562 L CB -0.783 41.298 42.059 0.037 0.000 0.899 562 L HN 0.152 nan 8.230 nan 0.000 0.433 563 K N 0.267 120.424 120.400 -0.405 0.000 2.211 563 K HA -0.196 4.124 4.320 0.000 0.000 0.204 563 K C 1.791 178.141 176.600 -0.416 0.000 1.047 563 K CA 1.162 57.117 56.287 -0.552 0.000 0.935 563 K CB 0.085 32.536 32.500 -0.081 0.000 0.728 563 K HN 0.263 nan 8.250 nan 0.000 0.452 564 E N -0.392 119.567 120.200 -0.403 0.000 2.472 564 E HA -0.146 4.204 4.350 0.000 0.000 0.200 564 E C 0.562 176.606 176.600 -0.926 0.000 1.046 564 E CA 0.785 56.814 56.400 -0.619 0.000 0.871 564 E CB 0.064 29.321 29.700 -0.738 0.000 0.806 564 E HN 0.409 nan 8.360 nan 0.000 0.533 565 F N -0.212 119.488 119.950 -0.417 0.000 2.639 565 F HA 0.139 4.666 4.527 0.000 0.000 0.302 565 F C 0.347 175.954 175.800 -0.321 0.000 1.097 565 F CA -0.149 57.651 58.000 -0.333 0.000 1.294 565 F CB 0.888 39.707 39.000 -0.302 0.000 1.027 565 F HN -0.313 nan 8.300 nan 0.000 0.550 566 V N 0.459 120.185 119.914 -0.314 0.000 2.409 566 V HA 0.465 4.585 4.120 0.000 0.000 0.290 566 V C 0.475 176.464 176.094 -0.175 0.000 1.017 566 V CA -0.163 61.985 62.300 -0.254 0.000 0.841 566 V CB 0.864 32.450 31.823 -0.395 0.000 1.003 566 V HN 0.223 nan 8.190 nan 0.000 0.426 567 Q N 3.231 122.964 119.800 -0.112 0.000 2.134 567 Q HA 0.102 4.442 4.340 0.000 0.000 0.195 567 Q C 1.190 177.164 176.000 -0.043 0.000 0.958 567 Q CA 1.672 57.421 55.803 -0.090 0.000 0.840 567 Q CB -0.052 28.635 28.738 -0.085 0.000 0.918 567 Q HN 0.736 nan 8.270 nan 0.000 0.467 568 N N -0.183 118.506 118.700 -0.019 0.000 2.604 568 N HA 0.200 4.940 4.740 0.000 0.000 0.284 568 N C -1.679 173.850 175.510 0.031 0.000 1.716 568 N CA 0.247 53.301 53.050 0.007 0.000 0.859 568 N CB 1.132 39.616 38.487 -0.005 0.000 1.403 568 N HN 0.290 nan 8.380 nan 0.000 0.501 569 T N -0.244 114.348 114.554 0.063 0.000 2.912 569 T HA 0.635 4.985 4.350 0.000 0.000 0.299 569 T C -0.381 174.434 174.700 0.191 0.000 1.052 569 T CA -0.593 61.568 62.100 0.103 0.000 0.996 569 T CB 1.732 70.656 68.868 0.094 0.000 1.070 569 T HN 0.279 nan 8.240 nan 0.000 0.465 570 A N 2.525 125.478 122.820 0.221 0.000 2.545 570 A HA 0.416 4.736 4.320 0.000 0.000 0.253 570 A C -0.650 177.163 177.584 0.381 0.000 1.074 570 A CA 0.049 52.265 52.037 0.299 0.000 0.760 570 A CB -0.428 18.805 19.000 0.388 0.000 1.005 570 A HN 0.847 nan 8.150 nan 0.000 0.506 571 W N 2.447 123.817 121.300 0.117 0.000 3.032 571 W HA 0.629 5.289 4.660 0.000 0.000 0.335 571 W C -0.672 175.890 176.519 0.072 0.000 1.154 571 W CA 0.003 57.407 57.345 0.099 0.000 1.204 571 W CB 1.388 30.906 29.460 0.098 0.000 1.416 571 W HN 0.968 nan 8.180 nan 0.000 0.521 572 A N 3.454 125.795 122.820 -0.799 0.000 2.539 572 A HA 0.663 4.983 4.320 0.000 0.000 0.296 572 A C -2.253 174.844 177.584 -0.811 0.000 1.073 572 A CA -0.678 50.817 52.037 -0.903 0.000 0.700 572 A CB 1.603 20.298 19.000 -0.510 0.000 1.296 572 A HN 1.010 nan 8.150 nan 0.000 0.405 573 H N 0.613 119.291 119.070 -0.654 0.000 2.689 573 H HA 0.690 5.246 4.556 0.000 0.000 0.346 573 H C -1.724 173.612 175.328 0.013 0.000 1.037 573 H CA -0.632 55.287 56.048 -0.215 0.000 1.234 573 H CB 0.815 30.534 29.762 -0.072 0.000 1.572 573 H HN 0.488 nan 8.280 nan 0.000 0.524 574 I N 4.499 124.878 120.570 -0.318 0.000 2.354 574 I HA 0.171 4.341 4.170 0.000 0.000 0.286 574 I C -0.398 175.557 176.117 -0.271 0.000 1.007 574 I CA -0.671 60.492 61.300 -0.229 0.000 1.167 574 I CB 1.239 39.196 38.000 -0.072 0.000 1.320 574 I HN 0.598 nan 8.210 nan 0.000 0.458 575 D N 7.719 127.983 120.400 -0.227 0.000 2.359 575 D HA 0.263 4.903 4.640 0.000 0.000 0.230 575 D C 0.581 176.879 176.300 -0.003 0.000 1.118 575 D CA -0.300 53.662 54.000 -0.064 0.000 0.844 575 D CB 1.114 41.978 40.800 0.106 0.000 1.059 575 D HN 0.582 nan 8.370 nan 0.000 0.493 576 I N 0.891 121.447 120.570 -0.022 0.000 3.914 576 I HA 0.346 4.516 4.170 0.000 0.000 0.333 576 I C 1.580 177.677 176.117 -0.032 0.000 1.449 576 I CA -0.557 60.684 61.300 -0.097 0.000 1.135 576 I CB 0.533 38.486 38.000 -0.078 0.000 1.073 576 I HN 0.201 nan 8.210 nan 0.000 0.401 577 A N 2.162 125.009 122.820 0.045 0.000 1.927 577 A HA -0.155 4.165 4.320 0.000 0.000 0.220 577 A C 2.286 180.024 177.584 0.257 0.000 1.185 577 A CA 2.353 54.485 52.037 0.158 0.000 0.639 577 A CB -1.328 17.772 19.000 0.166 0.000 0.820 577 A HN 0.582 nan 8.150 nan 0.000 0.451 578 G N -2.130 106.763 108.800 0.155 0.000 2.494 578 G HA2 0.137 4.097 3.960 0.000 0.000 0.216 578 G HA3 0.137 4.097 3.960 0.000 0.000 0.216 578 G C 1.307 176.308 174.900 0.169 0.000 1.140 578 G CA 1.037 46.244 45.100 0.177 0.000 0.801 578 G HN 0.381 nan 8.290 nan 0.000 0.536 579 V N -0.004 119.909 119.914 -0.002 0.000 3.565 579 V HA 0.068 4.188 4.120 0.000 0.000 0.260 579 V C 2.758 178.784 176.094 -0.113 0.000 1.231 579 V CA 1.438 63.632 62.300 -0.177 0.000 1.100 579 V CB 0.739 32.189 31.823 -0.622 0.000 0.807 579 V HN 0.427 nan 8.190 nan 0.000 0.454 580 S N -0.488 115.235 115.700 0.038 0.000 2.368 580 S HA -0.140 4.330 4.470 0.000 0.000 0.224 580 S C 0.654 175.405 174.600 0.252 0.000 1.029 580 S CA 0.638 58.940 58.200 0.170 0.000 0.988 580 S CB -0.139 63.184 63.200 0.204 0.000 0.838 580 S HN 0.660 nan 8.310 nan 0.000 0.462 581 W N 2.693 123.971 121.300 -0.036 0.000 2.433 581 W HA 0.439 5.099 4.660 0.000 0.000 0.315 581 W C -0.694 175.518 176.519 -0.512 0.000 1.087 581 W CA -0.982 56.168 57.345 -0.325 0.000 1.205 581 W CB 0.859 29.883 29.460 -0.726 0.000 1.288 581 W HN 0.140 nan 8.180 nan 0.000 0.504 582 N N 5.418 123.622 118.700 -0.827 0.000 2.448 582 N HA 0.046 4.786 4.740 0.000 0.000 0.250 582 N C 0.588 175.772 175.510 -0.543 0.000 1.136 582 N CA 0.014 52.750 53.050 -0.522 0.000 0.953 582 N CB -0.211 38.068 38.487 -0.348 0.000 1.251 582 N HN 0.307 nan 8.380 nan 0.000 0.502 583 F N 2.320 122.262 119.950 -0.014 0.000 2.134 583 F HA -0.138 4.390 4.527 0.000 0.000 0.299 583 F C 2.229 178.063 175.800 0.057 0.000 1.097 583 F CA 1.036 59.117 58.000 0.136 0.000 1.264 583 F CB -0.050 39.036 39.000 0.143 0.000 1.001 583 F HN 0.393 nan 8.300 nan 0.000 0.479 584 K N 1.004 121.512 120.400 0.181 0.000 2.026 584 K HA -0.064 4.256 4.320 0.000 0.000 0.208 584 K C 1.874 178.501 176.600 0.045 0.000 1.048 584 K CA 1.514 57.864 56.287 0.105 0.000 0.929 584 K CB -0.569 31.980 32.500 0.082 0.000 0.713 584 K HN 0.123 nan 8.250 nan 0.000 0.439 585 A N 0.274 123.080 122.820 -0.023 0.000 2.251 585 A HA 0.147 4.467 4.320 0.000 0.000 0.209 585 A C -0.117 177.407 177.584 -0.099 0.000 1.187 585 A CA 0.499 52.502 52.037 -0.057 0.000 0.823 585 A CB -0.386 18.572 19.000 -0.070 0.000 0.846 585 A HN 0.450 nan 8.150 nan 0.000 0.486 586 R N -1.045 119.393 120.500 -0.105 0.000 3.422 586 R HA -0.187 4.153 4.340 0.000 0.000 0.267 586 R C -0.359 175.779 176.300 -0.270 0.000 1.074 586 R CA 1.405 57.498 56.100 -0.012 0.000 0.718 586 R CB -2.237 28.130 30.300 0.112 0.000 1.157 586 R HN 0.856 nan 8.270 nan 0.000 0.440 587 K N -2.209 117.612 120.400 -0.965 0.000 2.607 587 K HA 0.561 4.881 4.320 0.000 0.000 0.287 587 K C -3.321 172.429 176.600 -1.417 0.000 0.996 587 K CA -2.178 53.467 56.287 -1.070 0.000 0.876 587 K CB 2.468 34.730 32.500 -0.396 0.000 1.496 587 K HN -0.293 nan 8.250 nan 0.000 0.415 588 P HA 0.176 nan 4.420 nan 0.000 0.274 588 P C -0.420 176.821 177.300 -0.098 0.000 1.237 588 P CA -0.515 62.409 63.100 -0.295 0.000 0.793 588 P CB 0.619 32.345 31.700 0.044 0.000 0.977 589 K N 0.765 121.154 120.400 -0.018 0.000 2.361 589 K HA 0.122 4.442 4.320 0.000 0.000 0.196 589 K C 1.114 177.637 176.600 -0.128 0.000 1.039 589 K CA 0.653 56.941 56.287 0.001 0.000 1.001 589 K CB -0.390 32.168 32.500 0.096 0.000 0.795 589 K HN 0.819 nan 8.250 nan 0.000 0.495 590 G N 2.492 111.274 108.800 -0.031 0.000 2.249 590 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 590 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 590 G C -0.115 174.752 174.900 -0.055 0.000 1.036 590 G CA -0.091 44.958 45.100 -0.086 0.000 0.824 590 G HN 0.367 nan 8.290 nan 0.000 0.504 591 F N 0.564 120.463 119.950 -0.085 0.000 2.538 591 F HA 0.417 4.944 4.527 0.000 0.000 0.371 591 F C 1.517 177.285 175.800 -0.053 0.000 1.087 591 F CA 1.681 59.644 58.000 -0.061 0.000 1.250 591 F CB 0.708 39.700 39.000 -0.014 0.000 1.110 591 F HN 0.863 nan 8.300 nan 0.000 0.570 592 G N 3.280 111.787 108.800 -0.488 0.000 2.307 592 G HA2 -0.287 3.673 3.960 0.000 0.000 0.210 592 G HA3 -0.287 3.673 3.960 0.000 0.000 0.210 592 G C 0.785 175.565 174.900 -0.199 0.000 1.005 592 G CA -0.011 44.937 45.100 -0.253 0.000 0.634 592 G HN 0.659 nan 8.290 nan 0.000 0.496 593 V N 1.456 121.258 119.914 -0.187 0.000 2.255 593 V HA -0.216 3.904 4.120 0.000 0.000 0.247 593 V C 2.886 178.811 176.094 -0.282 0.000 1.051 593 V CA 2.967 65.165 62.300 -0.168 0.000 1.018 593 V CB -0.579 31.155 31.823 -0.150 0.000 0.641 593 V HN 0.512 nan 8.190 nan 0.000 0.445 594 R N -0.728 119.550 120.500 -0.370 0.000 2.090 594 R HA -0.084 4.256 4.340 0.000 0.000 0.228 594 R C 2.219 178.336 176.300 -0.304 0.000 1.110 594 R CA 1.240 57.044 56.100 -0.493 0.000 0.973 594 R CB -0.561 29.545 30.300 -0.324 0.000 0.869 594 R HN 0.389 nan 8.270 nan 0.000 0.440 595 L N 1.329 122.397 121.223 -0.258 0.000 1.989 595 L HA -0.180 4.160 4.340 0.000 0.000 0.211 595 L C 1.910 178.741 176.870 -0.065 0.000 1.071 595 L CA 1.794 56.533 54.840 -0.169 0.000 0.749 595 L CB -0.503 41.416 42.059 -0.233 0.000 0.890 595 L HN 0.131 nan 8.230 nan 0.000 0.431 596 L N -1.350 119.839 121.223 -0.058 0.000 2.056 596 L HA -0.181 4.159 4.340 0.000 0.000 0.207 596 L C 2.329 179.261 176.870 0.103 0.000 1.078 596 L CA 1.629 56.508 54.840 0.064 0.000 0.749 596 L CB -1.096 41.004 42.059 0.068 0.000 0.901 596 L HN 0.290 nan 8.230 nan 0.000 0.433 597 T N -1.044 113.494 114.554 -0.027 0.000 2.746 597 T HA -0.143 4.207 4.350 0.000 0.000 0.267 597 T C 1.809 176.536 174.700 0.046 0.000 1.039 597 T CA 1.027 63.111 62.100 -0.027 0.000 1.142 597 T CB -0.112 68.625 68.868 -0.219 0.000 0.866 597 T HN 0.264 nan 8.240 nan 0.000 0.444 598 E N 0.653 120.880 120.200 0.044 0.000 2.077 598 E HA -0.086 4.264 4.350 0.000 0.000 0.193 598 E C 1.881 178.539 176.600 0.098 0.000 0.989 598 E CA 0.768 57.234 56.400 0.110 0.000 0.800 598 E CB -0.450 29.313 29.700 0.105 0.000 0.746 598 E HN 0.516 nan 8.360 nan 0.000 0.452 599 F N 1.662 121.589 119.950 -0.038 0.000 2.065 599 F HA -0.251 4.276 4.527 0.000 0.000 0.298 599 F C 2.272 178.061 175.800 -0.019 0.000 1.112 599 F CA 1.279 59.248 58.000 -0.052 0.000 1.212 599 F CB -0.600 38.353 39.000 -0.078 0.000 0.975 599 F HN -0.207 nan 8.300 nan 0.000 0.476 600 V N 0.261 120.065 119.914 -0.184 0.000 2.295 600 V HA -0.297 3.823 4.120 0.000 0.000 0.246 600 V C 2.442 178.443 176.094 -0.156 0.000 1.049 600 V CA 1.868 64.027 62.300 -0.235 0.000 1.024 600 V CB -0.772 31.025 31.823 -0.043 0.000 0.648 600 V HN 0.317 nan 8.190 nan 0.000 0.447 601 L N 0.352 121.540 121.223 -0.059 0.000 2.056 601 L HA -0.065 4.275 4.340 0.000 0.000 0.207 601 L C 2.029 178.874 176.870 -0.040 0.000 1.078 601 L CA 1.794 56.619 54.840 -0.024 0.000 0.749 601 L CB -0.910 41.173 42.059 0.040 0.000 0.901 601 L HN 0.373 nan 8.230 nan 0.000 0.433 602 N N -1.126 117.545 118.700 -0.048 0.000 2.325 602 N HA -0.012 4.728 4.740 0.000 0.000 0.182 602 N C 0.399 175.865 175.510 -0.073 0.000 1.088 602 N CA 0.155 53.182 53.050 -0.039 0.000 0.879 602 N CB 0.286 38.771 38.487 -0.003 0.000 0.983 602 N HN 0.425 nan 8.380 nan 0.000 0.471 603 D N 0.000 120.306 120.400 -0.157 0.000 6.856 603 D HA 0.000 4.640 4.640 0.000 0.000 0.175 603 D CA 0.000 53.895 54.000 -0.174 0.000 0.868 603 D CB 0.000 40.585 40.800 -0.358 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683