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_F DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE XKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXEYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL 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 63.240 63.200 0.067 0.000 0.593 87 E N 0.096 120.328 120.200 0.053 0.000 2.338 87 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 87 E C 0.181 176.822 176.600 0.067 0.000 1.029 87 E CA -0.491 55.940 56.400 0.051 0.000 0.872 87 E CB 0.647 30.372 29.700 0.041 0.000 1.015 87 E HN 1.761 nan 8.360 nan 0.000 0.417 88 V N 1.659 121.616 119.914 0.071 0.000 2.498 88 V HA 0.618 4.738 4.120 -0.000 0.000 0.279 88 V C -2.211 173.957 176.094 0.122 0.000 1.048 88 V CA -1.685 60.683 62.300 0.113 0.000 0.967 88 V CB 1.196 33.072 31.823 0.087 0.000 0.988 88 V HN 0.758 nan 8.190 nan 0.000 0.473 89 P HA 0.333 nan 4.420 nan 0.000 0.275 89 P C -1.012 176.327 177.300 0.065 0.000 1.228 89 P CA -0.132 63.005 63.100 0.061 0.000 0.786 89 P CB 0.813 32.500 31.700 -0.022 0.000 0.927 90 Q N 0.296 120.102 119.800 0.009 0.000 2.413 90 Q HA 0.350 4.689 4.340 -0.000 0.000 0.276 90 Q C 0.561 176.538 176.000 -0.039 0.000 1.099 90 Q CA -0.997 54.804 55.803 -0.003 0.000 0.814 90 Q CB 2.421 31.158 28.738 -0.002 0.000 1.379 90 Q HN 0.074 nan 8.270 nan 0.000 0.436 91 V N 0.281 120.167 119.914 -0.045 0.000 2.581 91 V HA 0.049 4.169 4.120 -0.000 0.000 0.240 91 V C 0.553 176.625 176.094 -0.036 0.000 1.054 91 V CA 0.549 62.818 62.300 -0.051 0.000 1.076 91 V CB 0.788 32.575 31.823 -0.060 0.000 0.748 91 V HN 0.641 nan 8.190 nan 0.000 0.474 92 V N -1.767 118.127 119.914 -0.033 0.000 3.019 92 V HA 0.560 4.680 4.120 -0.000 0.000 0.317 92 V C 1.275 177.355 176.094 -0.024 0.000 1.094 92 V CA 0.152 62.436 62.300 -0.027 0.000 1.000 92 V CB 1.377 33.184 31.823 -0.026 0.000 1.060 92 V HN 0.310 nan 8.190 nan 0.000 0.443 93 S N 1.514 117.204 115.700 -0.018 0.000 2.442 93 S HA -0.073 4.397 4.470 -0.000 0.000 0.236 93 S C 1.422 176.012 174.600 -0.017 0.000 1.007 93 S CA 1.473 59.664 58.200 -0.014 0.000 0.965 93 S CB -0.849 62.346 63.200 -0.008 0.000 0.773 93 S HN 0.746 nan 8.310 nan 0.000 0.504 94 L N 0.990 122.200 121.223 -0.022 0.000 2.478 94 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 94 L C 0.088 176.925 176.870 -0.055 0.000 1.140 94 L CA 0.149 54.972 54.840 -0.027 0.000 0.842 94 L CB -0.655 41.392 42.059 -0.020 0.000 0.953 94 L HN 0.184 nan 8.230 nan 0.000 0.452 95 D N 1.735 122.099 120.400 -0.060 0.000 2.425 95 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 95 D C -2.066 174.161 176.300 -0.122 0.000 1.147 95 D CA -1.132 52.810 54.000 -0.097 0.000 0.879 95 D CB 0.801 41.570 40.800 -0.053 0.000 1.179 95 D HN -0.043 nan 8.370 nan 0.000 0.456 96 P HA 0.059 nan 4.420 nan 0.000 0.269 96 P C 0.629 177.856 177.300 -0.123 0.000 1.209 96 P CA -0.118 62.829 63.100 -0.255 0.000 0.776 96 P CB 0.486 31.752 31.700 -0.724 0.000 0.876 97 T N -2.885 111.646 114.554 -0.038 0.000 3.085 97 T HA 0.332 4.682 4.350 -0.000 0.000 0.264 97 T C 0.287 175.003 174.700 0.027 0.000 1.019 97 T CA -0.155 61.947 62.100 0.003 0.000 0.910 97 T CB -0.409 68.469 68.868 0.017 0.000 1.059 97 T HN 0.530 nan 8.240 nan 0.000 0.542 98 S N 0.522 116.253 115.700 0.053 0.000 2.565 98 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 98 S C -1.157 173.543 174.600 0.167 0.000 1.153 98 S CA -1.190 57.059 58.200 0.082 0.000 0.835 98 S CB 0.772 64.015 63.200 0.072 0.000 1.122 98 S HN 0.311 nan 8.310 nan 0.000 0.462 99 I N 3.042 123.691 120.570 0.132 0.000 2.396 99 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 99 I C -1.907 174.235 176.117 0.042 0.000 1.056 99 I CA -1.884 59.501 61.300 0.143 0.000 1.365 99 I CB 0.644 38.675 38.000 0.052 0.000 1.407 99 I HN 0.510 nan 8.210 nan 0.000 0.509 100 P HA 0.225 nan 4.420 nan 0.000 0.271 100 P C -0.846 176.327 177.300 -0.210 0.000 1.220 100 P CA 0.108 63.122 63.100 -0.144 0.000 0.768 100 P CB 1.063 32.578 31.700 -0.308 0.000 0.848 101 I N 2.492 122.942 120.570 -0.201 0.000 2.533 101 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 101 I C 0.376 176.296 176.117 -0.328 0.000 1.056 101 I CA -0.830 60.276 61.300 -0.323 0.000 1.057 101 I CB 1.945 39.672 38.000 -0.455 0.000 1.240 101 I HN 0.331 nan 8.210 nan 0.000 0.423 102 E N 5.015 125.069 120.200 -0.243 0.000 2.146 102 E HA 0.301 4.651 4.350 -0.000 0.000 0.282 102 E C -0.509 176.060 176.600 -0.052 0.000 0.989 102 E CA -0.237 56.104 56.400 -0.098 0.000 0.799 102 E CB 1.454 31.179 29.700 0.043 0.000 1.088 102 E HN 0.439 nan 8.360 nan 0.000 0.397 103 Y N 1.609 121.957 120.300 0.080 0.000 2.314 103 Y HA 0.040 4.590 4.550 -0.000 0.000 0.294 103 Y C 0.606 176.278 175.900 -0.381 0.000 1.139 103 Y CA -0.062 57.962 58.100 -0.128 0.000 1.162 103 Y CB 0.315 38.652 38.460 -0.205 0.000 1.121 103 Y HN 0.378 nan 8.280 nan 0.000 0.529 104 N N 1.088 119.736 118.700 -0.086 0.000 2.401 104 N HA 0.165 4.905 4.740 -0.000 0.000 0.255 104 N C -0.540 174.951 175.510 -0.032 0.000 1.110 104 N CA -0.132 52.810 53.050 -0.180 0.000 0.949 104 N CB 0.718 39.129 38.487 -0.126 0.000 1.110 104 N HN 0.139 nan 8.380 nan 0.000 0.490 105 T N -0.602 114.018 114.554 0.111 0.000 2.950 105 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 105 T C -1.966 172.659 174.700 -0.126 0.000 1.035 105 T CA -2.182 59.941 62.100 0.039 0.000 1.028 105 T CB 1.960 70.908 68.868 0.132 0.000 1.109 105 T HN 0.035 nan 8.240 nan 0.000 0.514 106 P HA -0.059 nan 4.420 nan 0.000 0.218 106 P C 1.693 178.683 177.300 -0.516 0.000 1.148 106 P CA 0.581 63.345 63.100 -0.561 0.000 0.822 106 P CB -0.154 30.792 31.700 -1.256 0.000 0.784 107 I N -0.816 119.389 120.570 -0.609 0.000 2.194 107 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 107 I C 1.957 177.670 176.117 -0.672 0.000 1.093 107 I CA 1.863 62.711 61.300 -0.753 0.000 1.355 107 I CB -2.003 35.292 38.000 -1.174 0.000 1.046 107 I HN 0.167 nan 8.210 nan 0.000 0.413 108 H N 0.706 119.586 119.070 -0.316 0.000 2.518 108 H HA -0.089 4.467 4.556 -0.000 0.000 0.289 108 H C 1.294 176.502 175.328 -0.200 0.000 1.051 108 H CA 1.131 57.049 56.048 -0.218 0.000 1.280 108 H CB -0.120 29.554 29.762 -0.147 0.000 1.380 108 H HN 0.372 nan 8.280 nan 0.000 0.566 109 D N 0.160 120.479 120.400 -0.135 0.000 2.339 109 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 109 D C 0.191 176.394 176.300 -0.162 0.000 1.050 109 D CA 0.212 54.136 54.000 -0.125 0.000 0.856 109 D CB 0.447 41.178 40.800 -0.115 0.000 0.922 109 D HN 0.379 nan 8.370 nan 0.000 0.518 110 I N 1.802 122.251 120.570 -0.201 0.000 2.379 110 I HA 0.007 4.177 4.170 -0.000 0.000 0.290 110 I C 0.887 176.931 176.117 -0.121 0.000 1.063 110 I CA -0.224 60.977 61.300 -0.165 0.000 1.351 110 I CB 0.652 38.564 38.000 -0.147 0.000 1.410 110 I HN -0.394 nan 8.210 nan 0.000 0.505 111 K N 6.436 126.758 120.400 -0.130 0.000 2.339 111 K HA 0.323 4.643 4.320 -0.000 0.000 0.286 111 K C -0.981 175.658 176.600 0.065 0.000 1.050 111 K CA -0.314 55.961 56.287 -0.020 0.000 0.956 111 K CB 0.852 33.367 32.500 0.025 0.000 0.990 111 K HN 0.379 nan 8.250 nan 0.000 0.475 112 V N 5.372 125.327 119.914 0.068 0.000 2.398 112 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 112 V C -0.316 175.791 176.094 0.022 0.000 1.026 112 V CA -0.750 61.603 62.300 0.087 0.000 0.868 112 V CB 1.497 33.402 31.823 0.136 0.000 0.982 112 V HN 0.737 nan 8.190 nan 0.000 0.443 113 Q N 3.119 122.894 119.800 -0.042 0.000 2.337 113 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 113 Q C -0.883 174.807 176.000 -0.517 0.000 1.043 113 Q CA -0.579 55.058 55.803 -0.276 0.000 0.794 113 Q CB 2.978 31.537 28.738 -0.298 0.000 1.281 113 Q HN 0.711 nan 8.270 nan 0.000 0.446 114 V N 1.348 120.913 119.914 -0.582 0.000 2.495 114 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 114 V C -1.644 174.005 176.094 -0.742 0.000 1.031 114 V CA -0.326 61.637 62.300 -0.562 0.000 0.871 114 V CB 0.857 32.534 31.823 -0.243 0.000 0.988 114 V HN 0.658 nan 8.190 nan 0.000 0.432 115 Y N 2.068 122.153 120.300 -0.359 0.000 2.524 115 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 115 Y C 0.197 175.969 175.900 -0.212 0.000 1.012 115 Y CA -0.796 57.090 58.100 -0.356 0.000 1.068 115 Y CB 1.550 39.597 38.460 -0.688 0.000 1.249 115 Y HN 0.724 nan 8.280 nan 0.000 0.468 116 D N 1.419 121.874 120.400 0.092 0.000 2.424 116 D HA 0.155 4.795 4.640 -0.000 0.000 0.244 116 D C 0.957 177.385 176.300 0.214 0.000 1.134 116 D CA 0.315 54.376 54.000 0.100 0.000 0.881 116 D CB 0.757 41.605 40.800 0.080 0.000 1.191 116 D HN 0.493 nan 8.370 nan 0.000 0.445 117 I N 2.486 123.174 120.570 0.196 0.000 2.493 117 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 117 I C 2.657 178.866 176.117 0.152 0.000 1.160 117 I CA 0.837 62.275 61.300 0.230 0.000 1.445 117 I CB -0.580 37.515 38.000 0.159 0.000 1.086 117 I HN 0.490 nan 8.210 nan 0.000 0.433 118 K N 1.187 121.655 120.400 0.113 0.000 2.160 118 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 118 K C 1.926 178.569 176.600 0.072 0.000 1.047 118 K CA 1.673 58.007 56.287 0.077 0.000 0.930 118 K CB -1.482 31.053 32.500 0.059 0.000 0.720 118 K HN 0.557 nan 8.250 nan 0.000 0.450 119 G N -0.485 108.371 108.800 0.093 0.000 3.284 119 G HA2 0.452 4.412 3.960 -0.000 0.000 0.236 119 G HA3 0.452 4.412 3.960 -0.000 0.000 0.236 119 G C 0.853 175.788 174.900 0.059 0.000 1.158 119 G CA 0.607 45.750 45.100 0.071 0.000 0.774 119 G HN 1.356 nan 8.290 nan 0.000 0.545 120 G N -1.211 107.621 108.800 0.054 0.000 2.846 120 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.660 120 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.660 120 G C -0.143 174.701 174.900 -0.094 0.000 1.464 120 G CA -0.407 44.688 45.100 -0.009 0.000 0.891 120 G HN 0.757 nan 8.290 nan 0.000 0.552 121 C N 0.889 120.025 119.300 -0.273 0.000 2.391 121 C HA 0.704 5.164 4.460 -0.000 0.000 0.339 121 C C 0.199 175.021 174.990 -0.280 0.000 1.205 121 C CA -1.284 57.344 59.018 -0.650 0.000 1.937 121 C CB 1.279 28.466 27.740 -0.922 0.000 2.341 121 C HN 0.733 nan 8.230 nan 0.000 0.516 122 N N 1.196 119.781 118.700 -0.191 0.000 2.422 122 N HA 0.382 5.122 4.740 -0.000 0.000 0.266 122 N C -0.682 174.796 175.510 -0.055 0.000 1.007 122 N CA -0.250 52.756 53.050 -0.074 0.000 0.941 122 N CB 1.482 39.945 38.487 -0.041 0.000 1.115 122 N HN 0.469 nan 8.380 nan 0.000 0.492 123 V N 1.740 121.635 119.914 -0.031 0.000 2.205 123 V HA 0.115 4.234 4.120 -0.000 0.000 0.263 123 V C 1.105 177.204 176.094 0.009 0.000 1.138 123 V CA -0.205 62.090 62.300 -0.008 0.000 1.059 123 V CB 0.368 32.200 31.823 0.014 0.000 1.232 123 V HN 0.527 nan 8.190 nan 0.000 0.469 124 E N 1.442 121.647 120.200 0.009 0.000 2.166 124 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 124 E C 0.658 177.273 176.600 0.025 0.000 0.967 124 E CA 0.816 57.225 56.400 0.016 0.000 0.840 124 E CB 0.649 30.352 29.700 0.006 0.000 0.795 124 E HN 0.957 nan 8.360 nan 0.000 0.470 125 E N -1.757 118.457 120.200 0.022 0.000 2.430 125 E HA 0.492 4.842 4.350 -0.000 0.000 0.279 125 E C 0.548 177.164 176.600 0.027 0.000 1.003 125 E CA -0.450 55.968 56.400 0.031 0.000 0.801 125 E CB 1.673 31.390 29.700 0.028 0.000 1.313 125 E HN 0.250 nan 8.360 nan 0.000 0.459 126 G N 0.539 109.360 108.800 0.036 0.000 2.601 126 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 126 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 126 G C -0.768 174.116 174.900 -0.025 0.000 1.289 126 G CA 0.121 45.236 45.100 0.025 0.000 0.920 126 G HN 0.848 nan 8.290 nan 0.000 0.571 127 L N 0.108 121.302 121.223 -0.049 0.000 2.295 127 L HA 0.777 5.117 4.340 -0.000 0.000 0.285 127 L C 0.353 177.171 176.870 -0.086 0.000 1.035 127 L CA 0.008 54.785 54.840 -0.106 0.000 0.806 127 L CB 1.958 43.927 42.059 -0.150 0.000 1.214 127 L HN 0.746 nan 8.230 nan 0.000 0.426 128 T N 6.470 120.972 114.554 -0.088 0.000 2.809 128 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 128 T C -0.601 174.034 174.700 -0.109 0.000 0.992 128 T CA -0.265 61.764 62.100 -0.118 0.000 0.957 128 T CB 0.918 69.711 68.868 -0.124 0.000 0.942 128 T HN 0.321 nan 8.240 nan 0.000 0.439 129 I N 3.767 124.225 120.570 -0.185 0.000 2.406 129 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 129 I C -0.700 175.284 176.117 -0.221 0.000 0.999 129 I CA -1.118 60.119 61.300 -0.105 0.000 1.124 129 I CB 1.254 39.185 38.000 -0.113 0.000 1.289 129 I HN 0.552 nan 8.210 nan 0.000 0.441 130 F N 5.785 125.745 119.950 0.017 0.000 2.404 130 F HA 0.407 4.934 4.527 -0.000 0.000 0.345 130 F C 0.447 176.236 175.800 -0.019 0.000 1.110 130 F CA -0.601 57.400 58.000 0.001 0.000 1.130 130 F CB 0.786 39.812 39.000 0.042 0.000 1.129 130 F HN 0.134 nan 8.300 nan 0.000 0.500 131 L N 5.259 126.492 121.223 0.016 0.000 2.268 131 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 131 L C -0.494 176.404 176.870 0.047 0.000 1.064 131 L CA -0.811 53.993 54.840 -0.058 0.000 0.824 131 L CB 0.352 42.196 42.059 -0.359 0.000 1.202 131 L HN 0.442 nan 8.230 nan 0.000 0.433 132 V N 0.349 120.334 119.914 0.119 0.000 2.656 132 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 132 V C -0.625 175.522 176.094 0.089 0.000 1.051 132 V CA -0.680 61.682 62.300 0.103 0.000 0.893 132 V CB 1.781 33.659 31.823 0.091 0.000 0.999 132 V HN 0.789 nan 8.190 nan 0.000 0.426 133 N N 2.047 120.782 118.700 0.057 0.000 3.002 133 N HA 0.569 5.309 4.740 -0.000 0.000 0.331 133 N C -0.960 174.567 175.510 0.029 0.000 1.384 133 N CA -0.861 52.220 53.050 0.052 0.000 0.780 133 N CB 1.166 39.684 38.487 0.053 0.000 1.492 133 N HN 0.694 nan 8.380 nan 0.000 0.608 134 N N -0.646 118.070 118.700 0.027 0.000 2.701 134 N HA 0.411 5.151 4.740 -0.000 0.000 0.258 134 N C -3.043 172.477 175.510 0.017 0.000 1.262 134 N CA -0.929 52.128 53.050 0.012 0.000 0.780 134 N CB 1.183 39.671 38.487 0.002 0.000 1.380 134 N HN 0.369 nan 8.380 nan 0.000 0.548 138 E N 0.422 120.630 120.200 0.013 0.000 2.376 138 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 138 E C 1.074 177.687 176.600 0.022 0.000 1.009 138 E CA 0.889 57.301 56.400 0.019 0.000 0.902 138 E CB -0.673 29.038 29.700 0.019 0.000 0.972 138 E HN 2.462 nan 8.360 nan 0.000 0.439 139 N N 0.600 119.319 118.700 0.032 0.000 2.686 139 N HA -0.087 4.653 4.740 -0.000 0.000 0.249 139 N C 1.059 176.586 175.510 0.028 0.000 1.082 139 N CA 1.860 54.934 53.050 0.040 0.000 0.725 139 N CB -1.836 36.678 38.487 0.043 0.000 1.009 139 N HN 1.656 nan 8.380 nan 0.000 0.545 140 G N -0.648 108.161 108.800 0.015 0.000 2.553 140 G HA2 0.644 4.604 3.960 -0.000 0.000 0.278 140 G HA3 0.644 4.604 3.960 -0.000 0.000 0.278 140 G C -1.789 173.102 174.900 -0.015 0.000 1.349 140 G CA -0.036 45.062 45.100 -0.003 0.000 1.037 140 G HN 0.537 nan 8.290 nan 0.000 0.508 141 P HA 0.201 nan 4.420 nan 0.000 0.274 141 P C -0.170 177.072 177.300 -0.098 0.000 1.237 141 P CA -0.351 62.706 63.100 -0.071 0.000 0.793 141 P CB 1.065 32.711 31.700 -0.090 0.000 0.977 142 V N 0.639 120.458 119.914 -0.159 0.000 2.555 142 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 142 V C 0.932 176.911 176.094 -0.192 0.000 1.044 142 V CA 0.525 62.682 62.300 -0.237 0.000 1.026 142 V CB -0.325 31.213 31.823 -0.474 0.000 0.981 142 V HN 0.829 nan 8.190 nan 0.000 0.480 143 K N 5.201 125.501 120.400 -0.166 0.000 2.535 143 K HA 0.706 5.025 4.320 -0.000 0.000 0.250 143 K C -1.159 175.344 176.600 -0.162 0.000 0.948 143 K CA -0.587 55.605 56.287 -0.157 0.000 0.796 143 K CB 1.546 33.977 32.500 -0.113 0.000 1.216 143 K HN 0.531 nan 8.250 nan 0.000 0.432 144 I N 3.068 123.507 120.570 -0.217 0.000 2.359 144 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 144 I C 1.316 177.327 176.117 -0.178 0.000 0.987 144 I CA -0.265 60.873 61.300 -0.269 0.000 1.225 144 I CB 1.643 39.331 38.000 -0.519 0.000 1.366 144 I HN 0.881 nan 8.210 nan 0.000 0.466 145 S N 2.747 118.388 115.700 -0.098 0.000 2.506 145 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 145 S C 0.783 175.376 174.600 -0.012 0.000 1.031 145 S CA -0.310 57.864 58.200 -0.045 0.000 0.911 145 S CB 0.158 63.350 63.200 -0.013 0.000 0.812 145 S HN 0.536 nan 8.310 nan 0.000 0.497 146 S N 2.664 118.380 115.700 0.025 0.000 2.562 146 S HA 0.540 5.010 4.470 -0.000 0.000 0.281 146 S C 0.290 174.910 174.600 0.033 0.000 1.333 146 S CA -0.224 58.019 58.200 0.072 0.000 1.052 146 S CB 0.745 64.061 63.200 0.194 0.000 0.884 146 S HN 0.829 nan 8.310 nan 0.000 0.506 147 K N 1.655 122.068 120.400 0.021 0.000 2.270 147 K HA 0.547 4.867 4.320 -0.000 0.000 0.276 147 K C -0.467 176.137 176.600 0.007 0.000 1.023 147 K CA -0.489 55.802 56.287 0.007 0.000 0.955 147 K CB 0.352 32.854 32.500 0.003 0.000 0.975 147 K HN 0.499 nan 8.250 nan 0.000 0.471 148 V N 2.507 122.428 119.914 0.012 0.000 2.604 148 V HA 0.267 4.387 4.120 -0.000 0.000 0.305 148 V C -0.311 175.785 176.094 0.003 0.000 1.043 148 V CA -1.081 61.226 62.300 0.013 0.000 0.888 148 V CB 2.084 33.952 31.823 0.075 0.000 0.995 148 V HN 0.950 nan 8.190 nan 0.000 0.429 149 N N 3.504 122.197 118.700 -0.011 0.000 2.802 149 N HA 0.170 4.910 4.740 -0.000 0.000 0.288 149 N C -0.514 175.000 175.510 0.006 0.000 1.268 149 N CA 0.152 53.200 53.050 -0.004 0.000 1.035 149 N CB 0.074 38.553 38.487 -0.012 0.000 1.353 149 N HN 0.723 nan 8.380 nan 0.000 0.522 150 D N -0.373 120.037 120.400 0.018 0.000 2.764 150 D HA 0.155 4.795 4.640 -0.000 0.000 0.227 150 D C 0.722 177.042 176.300 0.034 0.000 1.347 150 D CA -0.220 53.796 54.000 0.027 0.000 0.953 150 D CB 1.216 42.036 40.800 0.034 0.000 1.476 150 D HN 0.085 nan 8.370 nan 0.000 0.585 151 K N 2.140 122.558 120.400 0.030 0.000 2.026 151 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 151 K C 2.144 178.770 176.600 0.043 0.000 1.048 151 K CA 2.614 58.919 56.287 0.030 0.000 0.929 151 K CB -1.427 31.087 32.500 0.023 0.000 0.713 151 K HN 0.624 nan 8.250 nan 0.000 0.439 152 Q N 0.315 120.146 119.800 0.052 0.000 2.030 152 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 152 Q C 2.595 178.648 176.000 0.088 0.000 0.986 152 Q CA 2.135 57.979 55.803 0.068 0.000 0.843 152 Q CB -1.112 27.671 28.738 0.074 0.000 0.904 152 Q HN 0.498 nan 8.270 nan 0.000 0.420 153 V N 0.878 120.842 119.914 0.083 0.000 2.343 153 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 153 V C 2.638 178.819 176.094 0.144 0.000 1.051 153 V CA 2.025 64.398 62.300 0.121 0.000 1.036 153 V CB -0.649 31.234 31.823 0.099 0.000 0.654 153 V HN 0.666 nan 8.190 nan 0.000 0.451 154 S N -0.365 115.383 115.700 0.080 0.000 2.383 154 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 154 S C 2.019 176.636 174.600 0.028 0.000 1.030 154 S CA 1.888 60.112 58.200 0.039 0.000 1.002 154 S CB -0.280 62.931 63.200 0.018 0.000 0.829 154 S HN 0.711 nan 8.310 nan 0.000 0.467 155 E N 1.073 121.305 120.200 0.053 0.000 2.051 155 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 155 E C 1.680 178.308 176.600 0.046 0.000 0.991 155 E CA 1.155 57.578 56.400 0.039 0.000 0.799 155 E CB -0.524 29.207 29.700 0.052 0.000 0.748 155 E HN 0.447 nan 8.360 nan 0.000 0.449 156 F N 0.678 120.595 119.950 -0.054 0.000 2.120 156 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 156 F C 1.573 177.317 175.800 -0.093 0.000 1.095 156 F CA 1.476 59.429 58.000 -0.078 0.000 1.249 156 F CB -0.090 38.872 39.000 -0.063 0.000 0.995 156 F HN 0.071 nan 8.300 nan 0.000 0.480 157 L N 0.113 121.260 121.223 -0.127 0.000 2.591 157 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 157 L C 1.294 178.014 176.870 -0.250 0.000 1.133 157 L CA 0.098 54.773 54.840 -0.274 0.000 0.880 157 L CB -1.421 40.521 42.059 -0.195 0.000 1.033 157 L HN 0.010 nan 8.230 nan 0.000 0.450 158 K N 0.377 120.664 120.400 -0.190 0.000 2.469 158 K HA -0.064 4.256 4.320 -0.000 0.000 0.274 158 K C 0.757 177.243 176.600 -0.190 0.000 0.983 158 K CA 0.331 56.524 56.287 -0.157 0.000 0.974 158 K CB -0.065 32.366 32.500 -0.114 0.000 0.913 158 K HN 0.017 nan 8.250 nan 0.000 0.493 159 D N 1.490 121.796 120.400 -0.157 0.000 2.149 159 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 159 D C 2.416 178.614 176.300 -0.169 0.000 1.001 159 D CA 2.360 56.266 54.000 -0.156 0.000 0.849 159 D CB -0.199 40.530 40.800 -0.120 0.000 0.939 159 D HN 0.884 nan 8.370 nan 0.000 0.449 160 E N 0.612 120.720 120.200 -0.153 0.000 2.118 160 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 160 E C 1.840 178.316 176.600 -0.207 0.000 0.992 160 E CA 1.634 57.941 56.400 -0.154 0.000 0.804 160 E CB -0.945 28.682 29.700 -0.122 0.000 0.741 160 E HN 0.297 nan 8.360 nan 0.000 0.458 161 N N -0.674 117.882 118.700 -0.239 0.000 2.173 161 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 161 N C 1.793 177.073 175.510 -0.384 0.000 1.025 161 N CA 1.631 54.492 53.050 -0.316 0.000 0.852 161 N CB -0.064 38.221 38.487 -0.337 0.000 0.998 161 N HN 0.279 nan 8.380 nan 0.000 0.427 162 M N 1.049 120.464 119.600 -0.309 0.000 2.279 162 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 162 M C 2.149 178.306 176.300 -0.237 0.000 1.062 162 M CA 1.528 56.703 55.300 -0.208 0.000 1.099 162 M CB -1.624 30.832 32.600 -0.240 0.000 1.394 162 M HN 0.434 nan 8.290 nan 0.000 0.426 163 E N 1.488 121.532 120.200 -0.260 0.000 2.219 163 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 163 E C 1.870 178.294 176.600 -0.294 0.000 0.998 163 E CA 1.737 58.000 56.400 -0.229 0.000 0.818 163 E CB -1.003 28.585 29.700 -0.186 0.000 0.741 163 E HN 0.694 nan 8.360 nan 0.000 0.477 164 K N -1.337 118.758 120.400 -0.508 0.000 2.504 164 K HA 0.183 4.503 4.320 -0.000 0.000 0.195 164 K C -0.297 175.925 176.600 -0.631 0.000 1.036 164 K CA 0.200 56.121 56.287 -0.609 0.000 0.984 164 K CB -0.024 31.991 32.500 -0.809 0.000 0.788 164 K HN 0.458 nan 8.250 nan 0.000 0.488 165 F N 0.844 120.736 119.950 -0.097 0.000 2.538 165 F HA 0.260 4.787 4.527 -0.000 0.000 0.325 165 F C 0.207 175.930 175.800 -0.127 0.000 1.066 165 F CA -1.516 56.442 58.000 -0.069 0.000 0.946 165 F CB 1.345 40.259 39.000 -0.144 0.000 1.199 165 F HN -0.049 nan 8.300 nan 0.000 0.473 166 N N -1.326 117.487 118.700 0.189 0.000 2.381 166 N HA 0.498 5.238 4.740 -0.000 0.000 0.294 166 N C -0.400 175.210 175.510 0.167 0.000 1.216 166 N CA -0.906 52.204 53.050 0.101 0.000 0.803 166 N CB 1.874 40.417 38.487 0.093 0.000 1.372 166 N HN 0.414 nan 8.380 nan 0.000 0.500 167 V N -3.452 116.532 119.914 0.116 0.000 3.596 167 V HA 0.250 4.370 4.120 -0.000 0.000 0.289 167 V C 0.668 176.849 176.094 0.146 0.000 1.336 167 V CA -0.191 62.205 62.300 0.160 0.000 1.137 167 V CB -1.541 30.335 31.823 0.088 0.000 0.966 167 V HN 0.816 nan 8.190 nan 0.000 0.428 168 K N 1.845 122.322 120.400 0.128 0.000 2.511 168 K HA -0.063 4.257 4.320 -0.000 0.000 0.277 168 K C -0.157 176.499 176.600 0.094 0.000 1.025 168 K CA -0.051 56.294 56.287 0.096 0.000 1.112 168 K CB 0.024 32.576 32.500 0.087 0.000 0.859 168 K HN 0.450 nan 8.250 nan 0.000 0.485 169 L N 5.675 126.942 121.223 0.074 0.000 2.700 169 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 169 L C 1.255 178.156 176.870 0.052 0.000 1.200 169 L CA 2.285 57.164 54.840 0.066 0.000 0.951 169 L CB -0.311 41.784 42.059 0.060 0.000 1.226 169 L HN 0.994 nan 8.230 nan 0.000 0.489 170 G N 1.956 110.779 108.800 0.038 0.000 2.213 170 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 170 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 170 G C 0.528 175.414 174.900 -0.024 0.000 0.991 170 G CA 0.148 45.251 45.100 0.006 0.000 0.629 170 G HN 0.805 nan 8.290 nan 0.000 0.517 171 T N 1.756 116.314 114.554 0.006 0.000 2.916 171 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 171 T C 0.504 175.074 174.700 -0.216 0.000 1.025 171 T CA 0.980 63.075 62.100 -0.009 0.000 1.142 171 T CB 1.349 70.286 68.868 0.115 0.000 0.947 171 T HN 1.497 nan 8.240 nan 0.000 0.544 172 S N 2.398 117.926 115.700 -0.287 0.000 2.579 172 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 172 S C -1.658 172.722 174.600 -0.366 0.000 1.141 172 S CA -1.129 56.723 58.200 -0.579 0.000 0.843 172 S CB 2.157 65.143 63.200 -0.357 0.000 1.122 172 S HN 0.479 nan 8.310 nan 0.000 0.468 173 K N 1.724 121.875 120.400 -0.415 0.000 2.542 173 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 173 K C -1.669 174.967 176.600 0.061 0.000 0.932 173 K CA -0.502 55.708 56.287 -0.128 0.000 0.820 173 K CB 1.930 34.331 32.500 -0.165 0.000 1.345 173 K HN 1.044 nan 8.250 nan 0.000 0.432 174 H N 0.013 119.011 119.070 -0.120 0.000 3.046 174 H HA 0.560 5.116 4.556 -0.000 0.000 0.363 174 H C -1.524 173.704 175.328 -0.166 0.000 1.203 174 H CA -0.726 55.322 56.048 0.001 0.000 1.169 174 H CB 1.009 30.702 29.762 -0.116 0.000 1.851 174 H HN 0.419 nan 8.280 nan 0.000 0.546 175 F N 1.169 121.003 119.950 -0.194 0.000 2.556 175 F HA 0.373 4.900 4.527 -0.000 0.000 0.314 175 F C -0.646 174.945 175.800 -0.347 0.000 1.106 175 F CA -0.918 56.939 58.000 -0.239 0.000 0.911 175 F CB 1.963 40.839 39.000 -0.205 0.000 1.190 175 F HN 0.388 nan 8.300 nan 0.000 0.448 176 Y N 4.143 124.388 120.300 -0.091 0.000 2.304 176 Y HA 0.614 5.164 4.550 -0.000 0.000 0.327 176 Y C 0.463 176.236 175.900 -0.212 0.000 1.209 176 Y CA -0.432 57.577 58.100 -0.151 0.000 1.299 176 Y CB 1.217 39.574 38.460 -0.173 0.000 1.249 176 Y HN 0.498 nan 8.280 nan 0.000 0.519 177 M N 0.692 120.203 119.600 -0.149 0.000 2.833 177 M HA 0.516 4.996 4.480 -0.000 0.000 0.270 177 M C -2.298 173.837 176.300 -0.275 0.000 1.209 177 M CA -0.856 54.302 55.300 -0.235 0.000 0.826 177 M CB 1.826 34.309 32.600 -0.195 0.000 1.657 177 M HN 0.302 nan 8.290 nan 0.000 0.492 178 F N 2.993 122.956 119.950 0.021 0.000 2.410 178 F HA 0.415 4.942 4.527 -0.000 0.000 0.349 178 F C 0.736 176.543 175.800 0.010 0.000 1.117 178 F CA -0.405 57.608 58.000 0.022 0.000 1.104 178 F CB 0.953 39.968 39.000 0.025 0.000 1.122 178 F HN 0.750 nan 8.300 nan 0.000 0.483 179 N N 1.291 120.123 118.700 0.219 0.000 2.294 179 N HA -0.021 4.719 4.740 -0.000 0.000 0.275 179 N C 0.605 176.176 175.510 0.101 0.000 1.291 179 N CA -0.030 53.092 53.050 0.120 0.000 0.933 179 N CB 0.149 38.688 38.487 0.086 0.000 1.096 179 N HN 0.419 nan 8.380 nan 0.000 0.525 180 D N -1.209 119.229 120.400 0.063 0.000 2.178 180 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 180 D C 0.064 176.379 176.300 0.026 0.000 0.980 180 D CA 1.096 55.120 54.000 0.040 0.000 0.842 180 D CB -0.296 40.521 40.800 0.029 0.000 0.948 180 D HN 0.524 nan 8.370 nan 0.000 0.472 181 N N 0.411 119.128 118.700 0.027 0.000 2.376 181 N HA 0.074 4.814 4.740 -0.000 0.000 0.249 181 N C 0.535 176.040 175.510 -0.008 0.000 1.140 181 N CA 0.365 53.420 53.050 0.007 0.000 0.870 181 N CB 0.621 39.114 38.487 0.010 0.000 1.124 181 N HN 0.145 nan 8.380 nan 0.000 0.505 182 K N -0.084 120.308 120.400 -0.014 0.000 3.016 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.262 182 K C -0.260 176.306 176.600 -0.058 0.000 1.043 182 K CA 1.484 57.701 56.287 -0.118 0.000 0.761 182 K CB -2.847 29.503 32.500 -0.250 0.000 1.230 182 K HN 0.692 nan 8.250 nan 0.000 0.485 183 N N 0.195 118.972 118.700 0.129 0.000 2.479 183 N HA 0.362 5.102 4.740 -0.000 0.000 0.285 183 N C -0.075 175.680 175.510 0.408 0.000 1.075 183 N CA -0.012 53.165 53.050 0.211 0.000 0.967 183 N CB 1.772 40.331 38.487 0.121 0.000 1.137 183 N HN 0.354 nan 8.380 nan 0.000 0.472 184 S N 1.639 117.595 115.700 0.427 0.000 2.488 184 S HA 0.273 4.743 4.470 -0.000 0.000 0.278 184 S C -0.182 174.494 174.600 0.126 0.000 1.259 184 S CA -0.744 57.590 58.200 0.224 0.000 1.061 184 S CB -0.399 62.901 63.200 0.166 0.000 0.910 184 S HN 0.367 nan 8.310 nan 0.000 0.491 185 V N 2.298 122.237 119.914 0.042 0.000 3.040 185 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 185 V C -0.275 175.725 176.094 -0.157 0.000 1.115 185 V CA -1.024 61.264 62.300 -0.020 0.000 0.998 185 V CB 1.374 33.190 31.823 -0.012 0.000 1.042 185 V HN 1.013 nan 8.190 nan 0.000 0.433 186 A N 2.405 125.062 122.820 -0.271 0.000 2.355 186 A HA 0.936 5.256 4.320 -0.000 0.000 0.317 186 A C -0.837 176.616 177.584 -0.218 0.000 1.094 186 A CA -0.691 51.070 52.037 -0.461 0.000 0.764 186 A CB 1.756 20.208 19.000 -0.913 0.000 1.230 186 A HN 1.465 nan 8.150 nan 0.000 0.448 187 V N 1.186 121.006 119.914 -0.157 0.000 2.709 187 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 187 V C 0.500 176.738 176.094 0.240 0.000 1.062 187 V CA 0.242 62.565 62.300 0.038 0.000 0.901 187 V CB 1.716 33.557 31.823 0.029 0.000 1.003 187 V HN 1.546 nan 8.190 nan 0.000 0.425 188 G N 2.335 111.337 108.800 0.337 0.000 2.606 188 G HA2 0.713 4.673 3.960 -0.000 0.000 0.300 188 G HA3 0.713 4.673 3.960 -0.000 0.000 0.300 188 G C -2.010 173.118 174.900 0.380 0.000 1.360 188 G CA -0.456 44.858 45.100 0.357 0.000 0.783 188 G HN 1.136 nan 8.290 nan 0.000 0.484 189 Y N -1.561 118.813 120.300 0.123 0.000 2.588 189 Y HA 0.808 5.358 4.550 -0.000 0.000 0.343 189 Y C -1.298 174.619 175.900 0.028 0.000 1.065 189 Y CA -1.631 56.531 58.100 0.104 0.000 1.038 189 Y CB 1.700 40.203 38.460 0.071 0.000 1.297 189 Y HN 0.495 nan 8.280 nan 0.000 0.467 190 V N 2.641 122.450 119.914 -0.175 0.000 2.495 190 V HA 0.673 4.793 4.120 -0.000 0.000 0.298 190 V C 0.524 176.642 176.094 0.040 0.000 1.031 190 V CA -0.505 61.641 62.300 -0.257 0.000 0.871 190 V CB 1.495 33.231 31.823 -0.145 0.000 0.988 190 V HN 1.143 nan 8.190 nan 0.000 0.432 191 G N 2.171 111.014 108.800 0.072 0.000 2.343 191 G HA2 0.237 4.197 3.960 -0.000 0.000 0.254 191 G HA3 0.237 4.197 3.960 -0.000 0.000 0.254 191 G C 0.455 175.425 174.900 0.117 0.000 1.277 191 G CA -0.142 45.102 45.100 0.239 0.000 0.909 191 G HN 0.899 nan 8.290 nan 0.000 0.502 192 C N 2.598 121.965 119.300 0.112 0.000 2.778 192 C HA 0.626 5.086 4.460 -0.000 0.000 0.294 192 C C 1.671 176.706 174.990 0.075 0.000 1.331 192 C CA 0.061 59.125 59.018 0.078 0.000 1.741 192 C CB -1.644 26.133 27.740 0.060 0.000 2.106 192 C HN 1.383 nan 8.230 nan 0.000 0.603 193 G N 1.377 110.226 108.800 0.080 0.000 2.593 193 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.237 193 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.237 193 G C 0.562 175.496 174.900 0.055 0.000 1.312 193 G CA 0.158 45.297 45.100 0.066 0.000 0.896 193 G HN 0.319 nan 8.290 nan 0.000 0.574 194 S N -1.050 114.678 115.700 0.047 0.000 2.540 194 S HA 0.439 4.909 4.470 -0.000 0.000 0.222 194 S C 0.518 175.140 174.600 0.038 0.000 1.008 194 S CA 0.623 58.846 58.200 0.038 0.000 0.939 194 S CB 0.648 63.867 63.200 0.031 0.000 0.865 194 S HN 0.792 nan 8.310 nan 0.000 0.499 195 V N 1.939 121.879 119.914 0.043 0.000 2.472 195 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 195 V C 1.168 177.292 176.094 0.049 0.000 1.037 195 V CA -0.306 62.020 62.300 0.043 0.000 0.908 195 V CB 1.301 33.150 31.823 0.044 0.000 0.985 195 V HN 0.326 nan 8.190 nan 0.000 0.454 196 A N 3.418 126.266 122.820 0.046 0.000 1.858 196 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 196 A C 1.304 178.923 177.584 0.060 0.000 1.190 196 A CA 1.523 53.590 52.037 0.050 0.000 0.617 196 A CB -0.799 18.227 19.000 0.044 0.000 0.827 196 A HN 0.973 nan 8.150 nan 0.000 0.443 197 D N 0.041 120.476 120.400 0.057 0.000 2.316 197 D HA 0.502 5.142 4.640 -0.000 0.000 0.245 197 D C -0.548 175.793 176.300 0.067 0.000 1.171 197 D CA -0.472 53.566 54.000 0.063 0.000 0.856 197 D CB 0.314 41.147 40.800 0.056 0.000 1.090 197 D HN 0.166 nan 8.370 nan 0.000 0.476 198 L N 2.664 123.935 121.223 0.081 0.000 2.319 198 L HA 0.327 4.667 4.340 -0.000 0.000 0.280 198 L C 1.326 178.240 176.870 0.073 0.000 1.099 198 L CA -0.448 54.444 54.840 0.087 0.000 0.828 198 L CB 1.239 43.366 42.059 0.114 0.000 1.150 198 L HN 0.617 nan 8.230 nan 0.000 0.442 199 S N 2.893 118.632 115.700 0.066 0.000 2.600 199 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 199 S C 1.173 175.784 174.600 0.018 0.000 1.325 199 S CA -0.136 58.089 58.200 0.042 0.000 1.002 199 S CB 0.679 63.917 63.200 0.063 0.000 0.921 199 S HN 0.724 nan 8.310 nan 0.000 0.554 200 E N 1.769 121.914 120.200 -0.092 0.000 2.113 200 E HA -0.322 4.028 4.350 -0.000 0.000 0.210 200 E C 1.981 178.616 176.600 0.058 0.000 1.040 200 E CA 2.206 58.464 56.400 -0.237 0.000 0.847 200 E CB -0.942 28.567 29.700 -0.318 0.000 0.755 200 E HN 0.850 nan 8.360 nan 0.000 0.459 201 A N 1.176 124.053 122.820 0.095 0.000 1.898 201 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 201 A C 1.926 179.594 177.584 0.140 0.000 1.181 201 A CA 1.785 53.907 52.037 0.142 0.000 0.620 201 A CB -0.454 18.622 19.000 0.128 0.000 0.819 201 A HN 0.329 nan 8.150 nan 0.000 0.442 202 D N -0.769 119.704 120.400 0.120 0.000 2.117 202 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 202 D C 1.808 178.196 176.300 0.148 0.000 0.987 202 D CA 1.765 55.833 54.000 0.115 0.000 0.829 202 D CB -0.367 40.492 40.800 0.099 0.000 0.961 202 D HN 0.418 nan 8.370 nan 0.000 0.460 203 M N 1.104 120.828 119.600 0.206 0.000 2.175 203 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 203 M C 2.039 178.502 176.300 0.272 0.000 1.063 203 M CA 1.260 56.735 55.300 0.290 0.000 1.119 203 M CB -0.126 32.732 32.600 0.430 0.000 1.377 203 M HN -0.279 nan 8.290 nan 0.000 0.415 204 K N -0.158 120.418 120.400 0.293 0.000 2.032 204 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 204 K C 2.176 178.836 176.600 0.099 0.000 1.048 204 K CA 2.030 58.427 56.287 0.182 0.000 0.927 204 K CB -0.623 32.002 32.500 0.209 0.000 0.712 204 K HN 0.586 nan 8.250 nan 0.000 0.441 205 R N -0.190 120.372 120.500 0.103 0.000 2.081 205 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 205 R C 2.388 178.713 176.300 0.042 0.000 1.131 205 R CA 1.550 57.688 56.100 0.064 0.000 0.960 205 R CB -0.686 29.653 30.300 0.065 0.000 0.856 205 R HN 0.130 nan 8.270 nan 0.000 0.436 206 V N 0.235 120.188 119.914 0.065 0.000 2.255 206 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 206 V C 2.255 178.358 176.094 0.015 0.000 1.051 206 V CA 1.831 64.160 62.300 0.048 0.000 1.018 206 V CB -0.378 31.499 31.823 0.090 0.000 0.641 206 V HN 0.149 nan 8.190 nan 0.000 0.445 207 V N -0.316 119.605 119.914 0.013 0.000 2.343 207 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 207 V C 2.319 178.342 176.094 -0.117 0.000 1.051 207 V CA 1.867 64.107 62.300 -0.100 0.000 1.036 207 V CB -0.569 31.128 31.823 -0.209 0.000 0.654 207 V HN 0.448 nan 8.190 nan 0.000 0.451 208 L N -0.044 121.140 121.223 -0.064 0.000 2.079 208 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 208 L C 2.687 179.508 176.870 -0.081 0.000 1.081 208 L CA 1.925 56.729 54.840 -0.060 0.000 0.752 208 L CB -0.618 41.432 42.059 -0.014 0.000 0.896 208 L HN 0.445 nan 8.230 nan 0.000 0.433 209 S N 0.030 115.684 115.700 -0.077 0.000 2.371 209 S HA -0.154 4.315 4.470 -0.000 0.000 0.224 209 S C 1.916 176.427 174.600 -0.149 0.000 1.029 209 S CA 0.847 58.989 58.200 -0.096 0.000 0.978 209 S CB -0.113 63.035 63.200 -0.085 0.000 0.833 209 S HN 0.270 nan 8.310 nan 0.000 0.466 210 L N 1.885 123.012 121.223 -0.160 0.000 2.017 210 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 210 L C 2.343 179.041 176.870 -0.286 0.000 1.073 210 L CA 1.770 56.483 54.840 -0.212 0.000 0.745 210 L CB -0.913 41.043 42.059 -0.172 0.000 0.894 210 L HN 0.231 nan 8.230 nan 0.000 0.432 211 V N -0.761 118.977 119.914 -0.294 0.000 2.407 211 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 211 V C 2.468 178.353 176.094 -0.348 0.000 1.055 211 V CA 2.068 64.128 62.300 -0.401 0.000 1.049 211 V CB -1.014 30.602 31.823 -0.344 0.000 0.662 211 V HN 0.554 nan 8.190 nan 0.000 0.455 212 T N -0.015 114.426 114.554 -0.189 0.000 2.737 212 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 212 T C 1.848 176.487 174.700 -0.101 0.000 1.040 212 T CA 1.933 63.979 62.100 -0.090 0.000 1.142 212 T CB -0.277 68.557 68.868 -0.056 0.000 0.861 212 T HN 0.370 nan 8.240 nan 0.000 0.456 213 M N 0.141 119.624 119.600 -0.194 0.000 2.156 213 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 213 M C 2.215 178.391 176.300 -0.207 0.000 1.067 213 M CA 1.354 56.500 55.300 -0.257 0.000 1.131 213 M CB -0.482 31.832 32.600 -0.477 0.000 1.368 213 M HN 0.189 nan 8.290 nan 0.000 0.416 214 L N -0.932 120.130 121.223 -0.269 0.000 2.056 214 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 214 L C 2.429 179.297 176.870 -0.003 0.000 1.078 214 L CA 0.962 55.653 54.840 -0.249 0.000 0.749 214 L CB -0.921 40.758 42.059 -0.634 0.000 0.901 214 L HN 0.339 nan 8.230 nan 0.000 0.433 215 H N -1.201 117.856 119.070 -0.022 0.000 2.545 215 H HA -0.104 4.452 4.556 -0.000 0.000 0.282 215 H C 1.020 176.334 175.328 -0.023 0.000 1.020 215 H CA 0.982 57.029 56.048 -0.001 0.000 1.243 215 H CB -0.121 29.639 29.762 -0.003 0.000 1.377 215 H HN 0.292 nan 8.280 nan 0.000 0.581 216 D N -0.704 119.752 120.400 0.094 0.000 2.431 216 D HA 0.094 4.733 4.640 -0.000 0.000 0.213 216 D C -0.072 176.272 176.300 0.075 0.000 1.130 216 D CA 0.190 54.231 54.000 0.069 0.000 0.834 216 D CB 0.168 41.009 40.800 0.069 0.000 0.985 216 D HN 0.482 nan 8.370 nan 0.000 0.504 217 N N -0.572 118.169 118.700 0.068 0.000 2.336 217 N HA 0.310 5.050 4.740 -0.000 0.000 0.290 217 N C -1.044 174.512 175.510 0.076 0.000 1.058 217 N CA -0.804 52.306 53.050 0.099 0.000 0.865 217 N CB 1.276 39.844 38.487 0.135 0.000 1.581 217 N HN -0.121 nan 8.380 nan 0.000 0.480 218 K N 2.007 122.455 120.400 0.080 0.000 2.262 218 K HA 0.536 4.856 4.320 -0.000 0.000 0.288 218 K C -0.560 176.093 176.600 0.088 0.000 1.090 218 K CA -0.250 56.075 56.287 0.063 0.000 0.918 218 K CB -0.967 31.558 32.500 0.042 0.000 1.139 218 K HN 0.546 nan 8.250 nan 0.000 0.462 219 L N 0.831 122.103 121.223 0.083 0.000 2.381 219 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 219 L C 1.423 178.353 176.870 0.101 0.000 0.997 219 L CA -0.712 54.179 54.840 0.086 0.000 0.818 219 L CB 2.252 44.342 42.059 0.052 0.000 1.310 219 L HN 0.604 nan 8.230 nan 0.000 0.416 220 S N 0.408 116.174 115.700 0.110 0.000 2.483 220 S HA 0.116 4.586 4.470 -0.000 0.000 0.221 220 S C 0.426 175.137 174.600 0.184 0.000 1.030 220 S CA 0.098 58.386 58.200 0.146 0.000 0.925 220 S CB 0.278 63.569 63.200 0.151 0.000 0.795 220 S HN 0.647 nan 8.310 nan 0.000 0.511 221 K N 0.237 120.720 120.400 0.139 0.000 2.427 221 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 221 K C -2.132 174.515 176.600 0.077 0.000 0.931 221 K CA -1.008 55.365 56.287 0.144 0.000 0.793 221 K CB 1.809 34.384 32.500 0.126 0.000 1.211 221 K HN 0.224 nan 8.250 nan 0.000 0.426 222 L N 2.439 123.708 121.223 0.076 0.000 2.341 222 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 222 L C -1.294 175.616 176.870 0.068 0.000 1.005 222 L CA 0.204 55.058 54.840 0.024 0.000 0.818 222 L CB 2.139 44.175 42.059 -0.037 0.000 1.259 222 L HN 0.624 nan 8.230 nan 0.000 0.418 223 T N 4.300 118.880 114.554 0.043 0.000 2.807 223 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 223 T C -0.822 173.885 174.700 0.011 0.000 0.993 223 T CA -0.424 61.729 62.100 0.089 0.000 0.970 223 T CB 1.575 70.513 68.868 0.117 0.000 0.950 223 T HN 0.361 nan 8.240 nan 0.000 0.441 224 V N 3.815 123.774 119.914 0.075 0.000 2.384 224 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 224 V C -0.262 175.840 176.094 0.013 0.000 1.020 224 V CA -0.772 61.518 62.300 -0.017 0.000 0.850 224 V CB 1.733 33.586 31.823 0.049 0.000 0.987 224 V HN 0.730 nan 8.190 nan 0.000 0.436 225 V N 5.381 125.176 119.914 -0.198 0.000 2.328 225 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 225 V C -0.401 175.656 176.094 -0.062 0.000 1.021 225 V CA -0.470 61.769 62.300 -0.102 0.000 0.838 225 V CB 1.073 32.623 31.823 -0.455 0.000 0.999 225 V HN 0.669 nan 8.190 nan 0.000 0.447 226 F N 3.421 123.331 119.950 -0.067 0.000 2.494 226 F HA 0.272 4.799 4.527 -0.000 0.000 0.351 226 F C 1.396 177.192 175.800 -0.007 0.000 1.205 226 F CA -0.003 57.945 58.000 -0.085 0.000 1.125 226 F CB 0.373 39.264 39.000 -0.182 0.000 1.268 226 F HN 0.555 nan 8.300 nan 0.000 0.593 227 E N 4.732 125.006 120.200 0.122 0.000 2.423 227 E HA 0.184 4.534 4.350 -0.000 0.000 0.198 227 E C -0.121 176.536 176.600 0.095 0.000 1.038 227 E CA 0.020 56.494 56.400 0.124 0.000 1.011 227 E CB 0.197 29.979 29.700 0.137 0.000 1.118 227 E HN 0.593 nan 8.360 nan 0.000 0.451 228 I N -3.018 117.621 120.570 0.115 0.000 2.969 228 I HA 0.435 4.605 4.170 -0.000 0.000 0.307 228 I C -0.974 175.232 176.117 0.147 0.000 1.149 228 I CA -1.371 59.995 61.300 0.110 0.000 1.008 228 I CB 1.957 40.008 38.000 0.085 0.000 1.232 228 I HN -0.285 nan 8.210 nan 0.000 0.435 229 N N 2.536 121.306 118.700 0.117 0.000 2.438 229 N HA 0.639 5.379 4.740 -0.000 0.000 0.282 229 N C -0.981 174.605 175.510 0.127 0.000 1.037 229 N CA -0.637 52.476 53.050 0.105 0.000 0.942 229 N CB 2.151 40.687 38.487 0.081 0.000 1.136 229 N HN 0.617 nan 8.380 nan 0.000 0.481 230 V N -1.024 118.960 119.914 0.118 0.000 2.789 230 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 230 V C -0.257 175.956 176.094 0.197 0.000 1.073 230 V CA -1.135 61.259 62.300 0.157 0.000 0.921 230 V CB 1.808 33.753 31.823 0.202 0.000 1.009 230 V HN 0.441 nan 8.190 nan 0.000 0.426 231 D N 2.581 123.091 120.400 0.184 0.000 2.515 231 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 231 D C 1.268 177.746 176.300 0.296 0.000 1.181 231 D CA 0.572 54.678 54.000 0.177 0.000 0.875 231 D CB 0.981 41.861 40.800 0.133 0.000 1.213 231 D HN 0.736 nan 8.370 nan 0.000 0.478 232 K N 1.527 122.033 120.400 0.176 0.000 2.044 232 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 232 K C 1.509 178.264 176.600 0.257 0.000 1.049 232 K CA 1.168 57.563 56.287 0.179 0.000 0.927 232 K CB -0.063 32.398 32.500 -0.065 0.000 0.713 232 K HN 0.365 nan 8.250 nan 0.000 0.443 233 N N 1.023 119.818 118.700 0.159 0.000 2.166 233 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 233 N C 1.782 177.415 175.510 0.205 0.000 1.019 233 N CA 0.878 54.015 53.050 0.146 0.000 0.856 233 N CB -0.225 38.315 38.487 0.088 0.000 0.993 233 N HN 0.069 nan 8.380 nan 0.000 0.426 234 L N 0.122 121.477 121.223 0.220 0.000 2.109 234 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 234 L C 2.012 179.108 176.870 0.378 0.000 1.086 234 L CA 1.057 56.060 54.840 0.272 0.000 0.760 234 L CB -0.732 41.453 42.059 0.209 0.000 0.910 234 L HN -0.003 nan 8.230 nan 0.000 0.437 235 F N 0.500 120.568 119.950 0.196 0.000 2.095 235 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 235 F C 2.744 178.662 175.800 0.196 0.000 1.104 235 F CA 2.096 60.169 58.000 0.123 0.000 1.232 235 F CB -0.382 38.602 39.000 -0.027 0.000 0.987 235 F HN 0.060 nan 8.300 nan 0.000 0.475 236 R N -0.725 119.797 120.500 0.036 0.000 2.081 236 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 236 R C 2.437 178.708 176.300 -0.049 0.000 1.131 236 R CA 1.894 57.932 56.100 -0.103 0.000 0.960 236 R CB -0.912 29.390 30.300 0.003 0.000 0.856 236 R HN 0.416 nan 8.270 nan 0.000 0.436 237 F N 0.674 120.611 119.950 -0.022 0.000 2.161 237 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 237 F C 1.860 177.637 175.800 -0.039 0.000 1.089 237 F CA 1.665 59.666 58.000 0.000 0.000 1.282 237 F CB -0.518 38.515 39.000 0.056 0.000 1.010 237 F HN 0.090 nan 8.300 nan 0.000 0.485 238 F N 0.145 120.053 119.950 -0.069 0.000 2.102 238 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 238 F C 1.792 177.347 175.800 -0.409 0.000 1.105 238 F CA 1.482 59.382 58.000 -0.166 0.000 1.239 238 F CB -0.663 38.362 39.000 0.042 0.000 0.991 238 F HN -0.027 nan 8.300 nan 0.000 0.474 239 L N 0.976 121.871 121.223 -0.545 0.000 2.046 239 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 239 L C 2.337 178.611 176.870 -0.993 0.000 1.077 239 L CA 1.827 56.121 54.840 -0.910 0.000 0.747 239 L CB -1.284 40.311 42.059 -0.772 0.000 0.896 239 L HN 0.256 nan 8.230 nan 0.000 0.432 240 E N -1.571 118.304 120.200 -0.542 0.000 2.072 240 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 240 E C 1.960 178.410 176.600 -0.249 0.000 0.985 240 E CA 1.729 57.987 56.400 -0.236 0.000 0.801 240 E CB -0.194 29.455 29.700 -0.085 0.000 0.750 240 E HN 0.445 nan 8.360 nan 0.000 0.452 241 T N 1.733 115.977 114.554 -0.517 0.000 2.746 241 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 241 T C 1.816 176.323 174.700 -0.321 0.000 1.039 241 T CA 0.811 62.647 62.100 -0.440 0.000 1.142 241 T CB -0.244 68.201 68.868 -0.706 0.000 0.866 241 T HN 0.020 nan 8.240 nan 0.000 0.444 242 L N 0.850 121.722 121.223 -0.585 0.000 1.970 242 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 242 L C 1.999 178.758 176.870 -0.185 0.000 1.071 242 L CA 1.858 56.374 54.840 -0.539 0.000 0.751 242 L CB -1.144 40.386 42.059 -0.882 0.000 0.889 242 L HN 0.111 nan 8.230 nan 0.000 0.432 243 F N -1.007 118.767 119.950 -0.292 0.000 2.095 243 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 243 F C 2.597 178.232 175.800 -0.275 0.000 1.104 243 F CA 1.512 59.274 58.000 -0.397 0.000 1.232 243 F CB -1.611 36.991 39.000 -0.665 0.000 0.987 243 F HN 0.257 nan 8.300 nan 0.000 0.475 244 Y N 1.099 121.471 120.300 0.120 0.000 2.200 244 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 244 Y C 2.271 178.246 175.900 0.125 0.000 1.137 244 Y CA 1.649 59.899 58.100 0.249 0.000 1.163 244 Y CB -0.244 38.348 38.460 0.220 0.000 0.988 244 Y HN -0.072 nan 8.280 nan 0.000 0.518 245 E N -0.866 119.373 120.200 0.065 0.000 2.152 245 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 245 E C 1.865 178.490 176.600 0.041 0.000 0.983 245 E CA 0.930 57.324 56.400 -0.009 0.000 0.818 245 E CB -0.670 29.034 29.700 0.008 0.000 0.758 245 E HN 0.598 nan 8.360 nan 0.000 0.467 246 Y N 1.000 121.234 120.300 -0.110 0.000 2.286 246 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 246 Y C 0.971 176.970 175.900 0.164 0.000 1.124 246 Y CA 0.217 58.278 58.100 -0.064 0.000 1.178 246 Y CB -0.119 38.292 38.460 -0.080 0.000 1.010 246 Y HN -0.050 nan 8.280 nan 0.000 0.536 247 M N 1.650 121.230 119.600 -0.033 0.000 2.246 247 M HA 0.138 4.618 4.480 -0.000 0.000 0.350 247 M C -0.661 175.590 176.300 -0.083 0.000 1.406 247 M CA 0.724 55.912 55.300 -0.187 0.000 1.089 247 M CB 0.194 32.508 32.600 -0.477 0.000 1.782 247 M HN 0.072 nan 8.290 nan 0.000 0.457 248 T N 4.226 118.783 114.554 0.006 0.000 2.779 248 T HA 0.238 4.588 4.350 -0.000 0.000 0.280 248 T C -0.889 173.837 174.700 0.043 0.000 0.987 248 T CA -0.601 61.501 62.100 0.003 0.000 0.966 248 T CB 0.705 69.539 68.868 -0.056 0.000 0.933 248 T HN 0.562 nan 8.240 nan 0.000 0.442 249 D N 2.559 123.007 120.400 0.079 0.000 2.365 249 D HA 0.115 4.755 4.640 -0.000 0.000 0.237 249 D C 0.460 176.778 176.300 0.029 0.000 1.190 249 D CA -0.197 53.865 54.000 0.102 0.000 0.867 249 D CB 0.702 41.559 40.800 0.095 0.000 1.050 249 D HN 0.545 nan 8.370 nan 0.000 0.491 250 E N 2.617 122.810 120.200 -0.012 0.000 2.558 250 E HA 0.108 4.458 4.350 -0.000 0.000 0.205 250 E C 1.383 177.907 176.600 -0.127 0.000 1.006 250 E CA -0.185 56.190 56.400 -0.042 0.000 0.961 250 E CB 0.636 30.317 29.700 -0.031 0.000 1.044 250 E HN 0.368 nan 8.360 nan 0.000 0.465 251 R N -0.147 120.192 120.500 -0.268 0.000 2.120 251 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 251 R C 0.938 176.828 176.300 -0.685 0.000 1.123 251 R CA 1.223 56.974 56.100 -0.583 0.000 0.975 251 R CB -0.045 29.673 30.300 -0.969 0.000 0.866 251 R HN 0.153 nan 8.270 nan 0.000 0.446 252 F N 0.353 120.230 119.950 -0.122 0.000 2.653 252 F HA 0.205 4.732 4.527 -0.000 0.000 0.304 252 F C 0.496 176.261 175.800 -0.058 0.000 1.092 252 F CA -0.322 57.603 58.000 -0.125 0.000 1.279 252 F CB 0.424 39.322 39.000 -0.171 0.000 1.044 252 F HN -0.353 nan 8.300 nan 0.000 0.564 253 K N 1.257 121.688 120.400 0.051 0.000 2.144 253 K HA 0.347 4.667 4.320 -0.000 0.000 0.270 253 K C 0.499 177.110 176.600 0.017 0.000 1.005 253 K CA -0.070 56.239 56.287 0.037 0.000 0.932 253 K CB 1.566 34.072 32.500 0.010 0.000 1.021 253 K HN 0.143 nan 8.250 nan 0.000 0.462 263 Y N 0.914 121.209 120.300 -0.008 0.000 2.335 263 Y HA 0.581 5.131 4.550 -0.000 0.000 0.323 263 Y C 1.342 177.302 175.900 0.099 0.000 1.224 263 Y CA -0.728 57.387 58.100 0.025 0.000 1.241 263 Y CB 1.189 39.561 38.460 -0.146 0.000 1.235 263 Y HN 0.463 nan 8.280 nan 0.000 0.492 264 I N -0.422 120.364 120.570 0.360 0.000 3.045 264 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 264 I C 0.711 176.910 176.117 0.136 0.000 1.238 264 I CA 0.110 61.542 61.300 0.221 0.000 1.396 264 I CB 0.447 38.562 38.000 0.192 0.000 1.355 264 I HN 0.733 nan 8.210 nan 0.000 0.601 265 K N 3.848 124.279 120.400 0.053 0.000 2.380 265 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 265 K C 0.408 176.729 176.600 -0.466 0.000 1.070 265 K CA 0.301 56.485 56.287 -0.173 0.000 1.040 265 K CB -0.211 32.186 32.500 -0.172 0.000 0.903 265 K HN 0.853 nan 8.250 nan 0.000 0.549 266 H N -1.196 117.921 119.070 0.077 0.000 2.806 266 H HA 0.533 5.089 4.556 -0.000 0.000 0.367 266 H C -1.840 173.542 175.328 0.091 0.000 1.136 266 H CA -1.191 54.904 56.048 0.078 0.000 1.178 266 H CB 1.932 31.742 29.762 0.079 0.000 1.718 266 H HN 0.114 nan 8.280 nan 0.000 0.540 267 L N 1.870 123.218 121.223 0.208 0.000 2.372 267 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 267 L C -0.217 176.755 176.870 0.170 0.000 0.989 267 L CA -0.189 54.757 54.840 0.176 0.000 0.841 267 L CB 1.446 43.616 42.059 0.185 0.000 1.225 267 L HN 0.781 nan 8.230 nan 0.000 0.414 268 G N 4.144 113.055 108.800 0.185 0.000 2.356 268 G HA2 0.605 4.565 3.960 -0.000 0.000 0.322 268 G HA3 0.605 4.565 3.960 -0.000 0.000 0.322 268 G C -1.455 173.553 174.900 0.180 0.000 1.125 268 G CA -0.449 44.772 45.100 0.201 0.000 0.885 268 G HN 0.465 nan 8.290 nan 0.000 0.467 269 V N 2.462 122.420 119.914 0.074 0.000 2.531 269 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 269 V C -1.234 174.861 176.094 0.002 0.000 1.034 269 V CA -0.791 61.590 62.300 0.136 0.000 0.865 269 V CB 1.329 33.267 31.823 0.191 0.000 0.995 269 V HN 0.677 nan 8.190 nan 0.000 0.424 270 Y N 5.122 125.505 120.300 0.138 0.000 2.331 270 Y HA 0.765 5.315 4.550 -0.000 0.000 0.338 270 Y C 0.056 175.973 175.900 0.029 0.000 0.992 270 Y CA -0.464 57.695 58.100 0.099 0.000 1.121 270 Y CB 1.711 40.218 38.460 0.078 0.000 1.184 270 Y HN 0.522 nan 8.280 nan 0.000 0.469 271 I N 2.714 123.295 120.570 0.018 0.000 2.842 271 I HA 0.209 4.379 4.170 -0.000 0.000 0.297 271 I C -1.237 174.818 176.117 -0.105 0.000 1.380 271 I CA -0.760 60.431 61.300 -0.181 0.000 1.018 271 I CB 1.581 39.131 38.000 -0.750 0.000 1.311 271 I HN 0.588 nan 8.210 nan 0.000 0.439 272 N N 5.268 123.930 118.700 -0.063 0.000 2.492 272 N HA 0.096 4.836 4.740 -0.000 0.000 0.260 272 N C -0.326 175.214 175.510 0.050 0.000 1.215 272 N CA 0.667 53.723 53.050 0.009 0.000 0.923 272 N CB 0.323 38.828 38.487 0.031 0.000 1.092 272 N HN 0.593 nan 8.380 nan 0.000 0.448 273 N N 0.332 119.062 118.700 0.051 0.000 2.738 273 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 273 N C 0.724 176.284 175.510 0.084 0.000 1.047 273 N CA 0.757 53.837 53.050 0.050 0.000 0.707 273 N CB -1.281 37.227 38.487 0.034 0.000 0.937 273 N HN 0.683 nan 8.380 nan 0.000 0.545 274 A N -0.150 122.690 122.820 0.034 0.000 1.986 274 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 274 A C 1.857 179.438 177.584 -0.004 0.000 1.171 274 A CA 1.879 53.913 52.037 -0.005 0.000 0.640 274 A CB -0.097 18.854 19.000 -0.083 0.000 0.811 274 A HN 0.349 nan 8.150 nan 0.000 0.451 275 D N -0.530 119.852 120.400 -0.029 0.000 2.182 275 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 275 D C 2.257 178.501 176.300 -0.092 0.000 0.986 275 D CA 1.981 55.950 54.000 -0.052 0.000 0.847 275 D CB -0.482 40.291 40.800 -0.044 0.000 0.942 275 D HN 0.661 nan 8.370 nan 0.000 0.467 276 T N -2.489 111.968 114.554 -0.163 0.000 3.055 276 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 276 T C 1.699 176.147 174.700 -0.421 0.000 1.111 276 T CA 0.599 62.514 62.100 -0.308 0.000 1.118 276 T CB -0.435 68.192 68.868 -0.402 0.000 0.909 276 T HN 0.166 nan 8.240 nan 0.000 0.501 277 Y N 1.013 121.183 120.300 -0.216 0.000 2.500 277 Y HA 0.433 4.983 4.550 -0.000 0.000 0.270 277 Y C 2.430 178.291 175.900 -0.065 0.000 1.134 277 Y CA -0.397 57.554 58.100 -0.249 0.000 1.293 277 Y CB 0.023 38.008 38.460 -0.792 0.000 1.063 277 Y HN 0.138 nan 8.280 nan 0.000 0.534 278 K N 0.934 121.360 120.400 0.044 0.000 2.113 278 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 278 K C 1.786 178.424 176.600 0.064 0.000 1.047 278 K CA 2.016 58.331 56.287 0.047 0.000 0.928 278 K CB -0.166 32.327 32.500 -0.010 0.000 0.716 278 K HN 0.578 nan 8.250 nan 0.000 0.446 279 E N 0.524 120.745 120.200 0.035 0.000 2.347 279 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 279 E C 1.165 177.792 176.600 0.045 0.000 1.008 279 E CA 0.593 57.008 56.400 0.025 0.000 0.852 279 E CB 0.079 29.775 29.700 -0.007 0.000 0.783 279 E HN 0.196 nan 8.360 nan 0.000 0.505 280 E N 1.170 121.437 120.200 0.111 0.000 2.204 280 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 280 E C 2.279 178.928 176.600 0.081 0.000 0.989 280 E CA 0.683 57.157 56.400 0.122 0.000 0.824 280 E CB -0.099 29.788 29.700 0.312 0.000 0.756 280 E HN 0.220 nan 8.360 nan 0.000 0.477 281 V N 1.954 121.949 119.914 0.134 0.000 2.261 281 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 281 V C 2.201 178.361 176.094 0.110 0.000 1.047 281 V CA 1.815 64.184 62.300 0.117 0.000 1.015 281 V CB -0.334 31.573 31.823 0.140 0.000 0.642 281 V HN 0.162 nan 8.190 nan 0.000 0.446 282 E N -0.146 120.105 120.200 0.084 0.000 2.216 282 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 282 E C 2.110 178.754 176.600 0.074 0.000 0.988 282 E CA 0.753 57.206 56.400 0.089 0.000 0.834 282 E CB -0.209 29.531 29.700 0.067 0.000 0.772 282 E HN 0.598 nan 8.360 nan 0.000 0.479 283 K N 1.076 121.478 120.400 0.002 0.000 2.032 283 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 283 K C 2.081 178.603 176.600 -0.130 0.000 1.048 283 K CA 1.350 57.569 56.287 -0.113 0.000 0.927 283 K CB -0.078 32.286 32.500 -0.226 0.000 0.712 283 K HN 0.052 nan 8.250 nan 0.000 0.441 284 A N 1.414 124.201 122.820 -0.056 0.000 1.908 284 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 284 A C 2.134 179.913 177.584 0.325 0.000 1.181 284 A CA 1.863 53.931 52.037 0.050 0.000 0.627 284 A CB -0.619 18.339 19.000 -0.070 0.000 0.818 284 A HN 0.459 nan 8.150 nan 0.000 0.445 285 R N -0.507 120.212 120.500 0.364 0.000 2.096 285 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 285 R C 1.808 178.386 176.300 0.464 0.000 1.127 285 R CA 1.732 58.078 56.100 0.409 0.000 0.968 285 R CB -0.447 29.966 30.300 0.189 0.000 0.861 285 R HN 0.268 nan 8.270 nan 0.000 0.440 286 V N 0.116 120.270 119.914 0.399 0.000 2.307 286 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 286 V C 1.958 178.429 176.094 0.627 0.000 1.045 286 V CA 1.587 64.193 62.300 0.509 0.000 1.024 286 V CB -0.699 31.324 31.823 0.333 0.000 0.651 286 V HN 0.309 nan 8.190 nan 0.000 0.449 287 Y N -0.257 120.203 120.300 0.268 0.000 2.224 287 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 287 Y C 2.482 178.508 175.900 0.211 0.000 1.146 287 Y CA 1.218 59.437 58.100 0.199 0.000 1.182 287 Y CB -1.281 37.258 38.460 0.131 0.000 0.983 287 Y HN 0.466 nan 8.280 nan 0.000 0.524 288 Y N -0.432 120.091 120.300 0.371 0.000 2.081 288 Y HA -0.341 4.209 4.550 -0.000 0.000 0.280 288 Y C 2.322 178.404 175.900 0.304 0.000 1.163 288 Y CA 1.759 60.046 58.100 0.311 0.000 1.135 288 Y CB -1.260 37.421 38.460 0.367 0.000 0.970 288 Y HN 0.054 nan 8.280 nan 0.000 0.498 289 F N 0.986 120.798 119.950 -0.231 0.000 2.163 289 F HA 0.078 4.605 4.527 -0.000 0.000 0.297 289 F C 2.471 178.128 175.800 -0.238 0.000 1.094 289 F CA 1.682 59.400 58.000 -0.469 0.000 1.290 289 F CB -0.904 37.964 39.000 -0.220 0.000 1.017 289 F HN 0.127 nan 8.300 nan 0.000 0.483 290 G N -0.858 107.941 108.800 -0.002 0.000 2.442 290 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 290 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 290 G C 1.637 176.462 174.900 -0.126 0.000 1.141 290 G CA 1.518 46.629 45.100 0.018 0.000 0.763 290 G HN 0.389 nan 8.290 nan 0.000 0.554 291 T N -0.472 114.006 114.554 -0.128 0.000 2.777 291 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 291 T C 1.995 176.629 174.700 -0.111 0.000 1.040 291 T CA 1.150 63.158 62.100 -0.154 0.000 1.141 291 T CB -0.274 68.469 68.868 -0.207 0.000 0.868 291 T HN 0.324 nan 8.240 nan 0.000 0.444 292 Y N 0.669 120.788 120.300 -0.302 0.000 2.242 292 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 292 Y C 2.191 177.835 175.900 -0.426 0.000 1.137 292 Y CA 0.486 58.431 58.100 -0.259 0.000 1.181 292 Y CB -0.581 37.546 38.460 -0.554 0.000 0.989 292 Y HN 0.282 nan 8.280 nan 0.000 0.527 293 Y N 0.244 119.966 120.300 -0.963 0.000 2.097 293 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 293 Y C 2.510 178.126 175.900 -0.473 0.000 1.152 293 Y CA 2.026 59.620 58.100 -0.843 0.000 1.136 293 Y CB -0.966 36.980 38.460 -0.857 0.000 0.975 293 Y HN 0.121 nan 8.280 nan 0.000 0.498 294 A N -0.615 122.043 122.820 -0.269 0.000 1.873 294 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 294 A C 2.522 179.959 177.584 -0.245 0.000 1.193 294 A CA 2.462 54.373 52.037 -0.210 0.000 0.629 294 A CB -1.672 17.279 19.000 -0.081 0.000 0.826 294 A HN 0.559 nan 8.150 nan 0.000 0.447 295 S N -0.769 114.805 115.700 -0.211 0.000 2.374 295 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 295 S C 2.148 176.590 174.600 -0.264 0.000 1.037 295 S CA 1.905 60.019 58.200 -0.143 0.000 1.024 295 S CB -0.465 62.765 63.200 0.050 0.000 0.861 295 S HN 0.680 nan 8.310 nan 0.000 0.456 296 Q N 0.156 119.649 119.800 -0.511 0.000 2.084 296 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 296 Q C 2.323 178.140 176.000 -0.306 0.000 0.978 296 Q CA 1.619 57.144 55.803 -0.463 0.000 0.844 296 Q CB -0.316 28.041 28.738 -0.635 0.000 0.898 296 Q HN 0.553 nan 8.270 nan 0.000 0.426 297 L N 0.043 121.037 121.223 -0.383 0.000 2.056 297 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 297 L C 2.318 179.125 176.870 -0.105 0.000 1.078 297 L CA 0.900 55.583 54.840 -0.262 0.000 0.749 297 L CB -0.425 41.440 42.059 -0.325 0.000 0.901 297 L HN 0.232 nan 8.230 nan 0.000 0.433 298 I N 0.195 120.726 120.570 -0.066 0.000 2.202 298 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 298 I C 2.827 179.027 176.117 0.139 0.000 1.091 298 I CA 1.263 62.605 61.300 0.070 0.000 1.368 298 I CB -0.467 37.622 38.000 0.148 0.000 1.058 298 I HN 0.167 nan 8.210 nan 0.000 0.410 299 A N 0.960 123.851 122.820 0.119 0.000 1.930 299 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 299 A C 1.676 179.280 177.584 0.033 0.000 1.175 299 A CA 0.816 52.947 52.037 0.156 0.000 0.627 299 A CB -0.842 18.224 19.000 0.109 0.000 0.815 299 A HN 0.364 nan 8.150 nan 0.000 0.443 300 A N 1.203 124.040 122.820 0.028 0.000 2.563 300 A HA 0.374 4.694 4.320 -0.000 0.000 0.256 300 A C -2.202 175.325 177.584 -0.095 0.000 1.056 300 A CA -0.587 51.431 52.037 -0.030 0.000 0.775 300 A CB -0.648 18.402 19.000 0.085 0.000 0.973 300 A HN 0.318 nan 8.150 nan 0.000 0.516 301 P HA 0.127 nan 4.420 nan 0.000 0.270 301 P C 0.935 178.237 177.300 0.002 0.000 1.223 301 P CA -0.166 62.862 63.100 -0.120 0.000 0.785 301 P CB 0.659 32.250 31.700 -0.181 0.000 0.923 302 S N 0.880 116.570 115.700 -0.018 0.000 2.442 302 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 302 S C 1.528 176.094 174.600 -0.056 0.000 1.007 302 S CA 1.176 59.365 58.200 -0.018 0.000 0.965 302 S CB -0.876 62.300 63.200 -0.040 0.000 0.773 302 S HN 0.642 nan 8.310 nan 0.000 0.504 303 N N 0.547 119.213 118.700 -0.057 0.000 2.309 303 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 303 N C 1.215 176.641 175.510 -0.139 0.000 1.018 303 N CA 1.258 54.256 53.050 -0.087 0.000 0.876 303 N CB -0.657 37.752 38.487 -0.129 0.000 0.972 303 N HN 0.478 nan 8.380 nan 0.000 0.434 304 Y N 0.402 120.665 120.300 -0.062 0.000 2.301 304 Y HA 0.176 4.726 4.550 -0.000 0.000 0.295 304 Y C 1.140 177.006 175.900 -0.056 0.000 1.119 304 Y CA 0.361 58.455 58.100 -0.011 0.000 1.162 304 Y CB 0.023 38.533 38.460 0.083 0.000 1.046 304 Y HN 0.130 nan 8.280 nan 0.000 0.538 305 C N 3.085 122.436 119.300 0.086 0.000 2.225 305 C HA 0.513 4.973 4.460 -0.000 0.000 0.323 305 C C -0.432 174.492 174.990 -0.110 0.000 1.164 305 C CA -0.853 58.162 59.018 -0.005 0.000 1.565 305 C CB -2.453 25.298 27.740 0.018 0.000 2.124 305 C HN 0.549 nan 8.230 nan 0.000 0.461 306 N N 4.372 122.930 118.700 -0.236 0.000 2.577 306 N HA 0.668 5.408 4.740 -0.000 0.000 0.285 306 N C -2.537 172.807 175.510 -0.276 0.000 1.309 306 N CA -1.815 50.971 53.050 -0.441 0.000 0.798 306 N CB 0.697 38.440 38.487 -1.240 0.000 1.463 306 N HN 0.080 nan 8.380 nan 0.000 0.518 307 P HA -0.112 nan 4.420 nan 0.000 0.219 307 P C 1.023 178.314 177.300 -0.015 0.000 1.146 307 P CA 0.746 63.826 63.100 -0.033 0.000 0.808 307 P CB 0.209 31.945 31.700 0.061 0.000 0.779 308 V N 0.352 120.238 119.914 -0.046 0.000 2.283 308 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 308 V C 2.606 178.698 176.094 -0.004 0.000 1.039 308 V CA 2.448 64.756 62.300 0.014 0.000 1.016 308 V CB -1.698 30.165 31.823 0.066 0.000 0.650 308 V HN 0.258 nan 8.190 nan 0.000 0.449 309 S N 0.287 115.958 115.700 -0.050 0.000 2.402 309 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 309 S C 1.957 176.554 174.600 -0.006 0.000 1.021 309 S CA 1.425 59.613 58.200 -0.019 0.000 0.974 309 S CB -0.513 62.670 63.200 -0.029 0.000 0.800 309 S HN 0.347 nan 8.310 nan 0.000 0.484 310 L N 3.095 124.303 121.223 -0.024 0.000 2.027 310 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 310 L C 2.707 179.589 176.870 0.020 0.000 1.074 310 L CA 2.275 57.110 54.840 -0.009 0.000 0.745 310 L CB -1.311 40.733 42.059 -0.024 0.000 0.898 310 L HN 0.568 nan 8.230 nan 0.000 0.433 311 S N -0.733 114.984 115.700 0.029 0.000 2.383 311 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 311 S C 1.847 176.476 174.600 0.048 0.000 1.030 311 S CA 1.303 59.536 58.200 0.055 0.000 1.002 311 S CB -0.918 62.330 63.200 0.080 0.000 0.829 311 S HN 0.545 nan 8.310 nan 0.000 0.467 312 N N 2.742 121.466 118.700 0.039 0.000 2.166 312 N HA 0.062 4.802 4.740 -0.000 0.000 0.186 312 N C 1.983 177.510 175.510 0.030 0.000 1.019 312 N CA 1.499 54.567 53.050 0.029 0.000 0.856 312 N CB -0.986 37.520 38.487 0.033 0.000 0.993 312 N HN 0.625 nan 8.380 nan 0.000 0.426 313 A N 0.975 123.825 122.820 0.052 0.000 1.902 313 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 313 A C 2.364 180.018 177.584 0.115 0.000 1.181 313 A CA 1.886 53.981 52.037 0.096 0.000 0.623 313 A CB -0.833 18.217 19.000 0.084 0.000 0.818 313 A HN 0.309 nan 8.150 nan 0.000 0.443 314 A N -0.554 122.318 122.820 0.086 0.000 1.933 314 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 314 A C 2.230 179.805 177.584 -0.015 0.000 1.175 314 A CA 1.766 53.850 52.037 0.077 0.000 0.628 314 A CB -0.936 18.115 19.000 0.084 0.000 0.814 314 A HN 0.375 nan 8.150 nan 0.000 0.444 315 V N 0.178 120.040 119.914 -0.087 0.000 2.287 315 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 315 V C 2.586 178.466 176.094 -0.357 0.000 1.053 315 V CA 2.456 64.543 62.300 -0.355 0.000 1.027 315 V CB -0.727 30.902 31.823 -0.323 0.000 0.646 315 V HN 0.836 nan 8.190 nan 0.000 0.447 316 E N -0.173 119.936 120.200 -0.151 0.000 2.077 316 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 316 E C 2.187 178.748 176.600 -0.065 0.000 0.989 316 E CA 1.618 57.968 56.400 -0.083 0.000 0.800 316 E CB -0.175 29.541 29.700 0.026 0.000 0.746 316 E HN 0.445 nan 8.360 nan 0.000 0.452 317 L N 1.130 122.353 121.223 0.000 0.000 1.989 317 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 317 L C 2.405 179.239 176.870 -0.061 0.000 1.071 317 L CA 2.446 57.277 54.840 -0.014 0.000 0.749 317 L CB -0.931 41.127 42.059 -0.003 0.000 0.890 317 L HN 0.206 nan 8.230 nan 0.000 0.431 318 A N -1.176 121.600 122.820 -0.072 0.000 1.908 318 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 318 A C 2.173 179.756 177.584 -0.001 0.000 1.181 318 A CA 2.056 54.082 52.037 -0.017 0.000 0.627 318 A CB -0.658 18.369 19.000 0.046 0.000 0.818 318 A HN 0.707 nan 8.150 nan 0.000 0.445 319 Q N -0.456 119.287 119.800 -0.095 0.000 2.050 319 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 319 Q C 2.084 178.058 176.000 -0.044 0.000 0.980 319 Q CA 1.747 57.526 55.803 -0.041 0.000 0.840 319 Q CB -0.213 28.471 28.738 -0.090 0.000 0.898 319 Q HN 0.652 nan 8.270 nan 0.000 0.424 320 K N 0.372 120.716 120.400 -0.092 0.000 2.147 320 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 320 K C 1.643 178.203 176.600 -0.066 0.000 1.049 320 K CA 0.887 57.103 56.287 -0.117 0.000 0.936 320 K CB 0.051 32.420 32.500 -0.218 0.000 0.722 320 K HN 0.168 nan 8.250 nan 0.000 0.446 321 L N 0.622 121.823 121.223 -0.037 0.000 2.607 321 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 321 L C -0.035 176.849 176.870 0.024 0.000 1.123 321 L CA -0.144 54.687 54.840 -0.015 0.000 0.890 321 L CB -0.103 41.941 42.059 -0.024 0.000 1.103 321 L HN 0.246 nan 8.230 nan 0.000 0.468 322 N N 0.950 119.672 118.700 0.037 0.000 2.725 322 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 322 N C -0.263 175.301 175.510 0.090 0.000 1.103 322 N CA 0.694 53.781 53.050 0.062 0.000 0.707 322 N CB -1.122 37.388 38.487 0.039 0.000 1.043 322 N HN 0.296 nan 8.380 nan 0.000 0.553 323 L N 0.677 121.973 121.223 0.121 0.000 2.399 323 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 323 L C 1.364 178.346 176.870 0.188 0.000 1.114 323 L CA -0.310 54.623 54.840 0.155 0.000 0.804 323 L CB 0.512 42.666 42.059 0.157 0.000 1.146 323 L HN 0.203 nan 8.230 nan 0.000 0.451 324 E N 1.922 122.201 120.200 0.131 0.000 2.398 324 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 324 E C -1.011 175.691 176.600 0.170 0.000 1.046 324 E CA -0.033 56.406 56.400 0.066 0.000 0.908 324 E CB 0.640 30.332 29.700 -0.012 0.000 0.963 324 E HN 0.522 nan 8.360 nan 0.000 0.431 325 Y N -1.908 118.416 120.300 0.040 0.000 2.597 325 Y HA 0.759 5.309 4.550 -0.000 0.000 0.340 325 Y C -0.529 175.401 175.900 0.049 0.000 1.097 325 Y CA -1.522 56.617 58.100 0.064 0.000 1.037 325 Y CB 1.920 40.426 38.460 0.077 0.000 1.305 325 Y HN 0.603 nan 8.280 nan 0.000 0.463 326 K N 3.069 123.608 120.400 0.231 0.000 2.589 326 K HA 0.510 4.830 4.320 -0.000 0.000 0.253 326 K C -2.366 174.394 176.600 0.267 0.000 0.974 326 K CA -0.516 55.865 56.287 0.157 0.000 0.835 326 K CB 1.264 33.800 32.500 0.060 0.000 1.272 326 K HN 0.738 nan 8.250 nan 0.000 0.444 327 I N 5.124 125.843 120.570 0.248 0.000 2.330 327 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 327 I C -0.550 175.686 176.117 0.199 0.000 1.001 327 I CA -0.969 60.474 61.300 0.239 0.000 1.193 327 I CB 0.944 39.067 38.000 0.205 0.000 1.345 327 I HN 0.579 nan 8.210 nan 0.000 0.461 328 L N 6.064 127.417 121.223 0.218 0.000 2.281 328 L HA 0.515 4.855 4.340 -0.000 0.000 0.285 328 L C 0.932 177.893 176.870 0.152 0.000 1.074 328 L CA 0.255 55.181 54.840 0.144 0.000 0.817 328 L CB 0.933 43.018 42.059 0.045 0.000 1.168 328 L HN 0.702 nan 8.230 nan 0.000 0.434 329 G N 2.582 111.444 108.800 0.104 0.000 2.557 329 G HA2 0.421 4.381 3.960 -0.000 0.000 0.292 329 G HA3 0.421 4.381 3.960 -0.000 0.000 0.292 329 G C 0.937 175.868 174.900 0.052 0.000 1.237 329 G CA -0.586 44.564 45.100 0.083 0.000 0.978 329 G HN 0.396 nan 8.290 nan 0.000 0.498 330 V N 0.925 120.855 119.914 0.026 0.000 2.407 330 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 330 V C 3.422 179.514 176.094 -0.003 0.000 1.055 330 V CA 3.013 65.307 62.300 -0.010 0.000 1.049 330 V CB -1.115 30.694 31.823 -0.023 0.000 0.662 330 V HN 0.915 nan 8.190 nan 0.000 0.455 331 K N 0.153 120.559 120.400 0.010 0.000 2.026 331 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 331 K C 1.908 178.516 176.600 0.014 0.000 1.048 331 K CA 1.955 58.248 56.287 0.011 0.000 0.929 331 K CB -0.794 31.715 32.500 0.015 0.000 0.713 331 K HN 0.706 nan 8.250 nan 0.000 0.439 332 E N 0.273 120.486 120.200 0.022 0.000 2.150 332 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 332 E C 2.137 178.746 176.600 0.016 0.000 0.985 332 E CA 1.017 57.430 56.400 0.023 0.000 0.814 332 E CB -0.203 29.516 29.700 0.032 0.000 0.752 332 E HN 0.474 nan 8.360 nan 0.000 0.466 333 L N 0.878 122.110 121.223 0.014 0.000 2.093 333 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 333 L C 2.298 179.173 176.870 0.010 0.000 1.085 333 L CA 1.159 56.008 54.840 0.015 0.000 0.755 333 L CB -0.271 41.799 42.059 0.018 0.000 0.904 333 L HN 0.109 nan 8.230 nan 0.000 0.435 334 E N 0.168 120.368 120.200 -0.001 0.000 2.051 334 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 334 E C 2.104 178.710 176.600 0.010 0.000 0.991 334 E CA 1.311 57.712 56.400 0.000 0.000 0.799 334 E CB -0.018 29.680 29.700 -0.004 0.000 0.748 334 E HN 0.445 nan 8.360 nan 0.000 0.449 335 E N 0.353 120.560 120.200 0.012 0.000 2.118 335 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 335 E C 1.727 178.337 176.600 0.017 0.000 0.992 335 E CA 0.789 57.197 56.400 0.014 0.000 0.804 335 E CB 0.045 29.754 29.700 0.014 0.000 0.741 335 E HN 0.218 nan 8.360 nan 0.000 0.458 336 L N -0.014 121.222 121.223 0.021 0.000 2.591 336 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 336 L C 0.187 177.079 176.870 0.036 0.000 1.133 336 L CA 0.159 55.016 54.840 0.029 0.000 0.880 336 L CB -0.031 42.049 42.059 0.035 0.000 1.033 336 L HN 0.026 nan 8.230 nan 0.000 0.450 337 K N -0.252 120.168 120.400 0.032 0.000 3.129 337 K HA -0.188 4.132 4.320 -0.000 0.000 0.273 337 K C 0.052 176.685 176.600 0.055 0.000 1.123 337 K CA 0.546 56.855 56.287 0.037 0.000 0.800 337 K CB -1.488 31.034 32.500 0.037 0.000 1.238 337 K HN 0.306 nan 8.250 nan 0.000 0.492 338 M N 0.410 120.049 119.600 0.065 0.000 3.596 338 M HA 0.040 4.520 4.480 -0.000 0.000 0.219 338 M C 1.703 178.052 176.300 0.082 0.000 1.471 338 M CA 0.533 55.898 55.300 0.108 0.000 1.644 338 M CB 0.091 32.812 32.600 0.201 0.000 1.083 338 M HN 0.401 nan 8.290 nan 0.000 0.579 339 G N 0.523 109.359 108.800 0.060 0.000 2.443 339 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 339 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 339 G C 1.503 176.425 174.900 0.037 0.000 1.131 339 G CA 0.981 46.103 45.100 0.037 0.000 0.775 339 G HN 0.655 nan 8.290 nan 0.000 0.547 340 A N 0.292 123.153 122.820 0.068 0.000 1.855 340 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 340 A C 2.208 179.823 177.584 0.052 0.000 1.191 340 A CA 1.643 53.715 52.037 0.058 0.000 0.613 340 A CB -0.775 18.256 19.000 0.052 0.000 0.829 340 A HN 0.401 nan 8.150 nan 0.000 0.442 341 Y N 0.766 121.036 120.300 -0.049 0.000 2.145 341 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 341 Y C 1.913 177.771 175.900 -0.070 0.000 1.145 341 Y CA 1.665 59.735 58.100 -0.050 0.000 1.148 341 Y CB -0.712 37.758 38.460 0.018 0.000 0.981 341 Y HN 0.197 nan 8.280 nan 0.000 0.507 342 L N -0.669 120.425 121.223 -0.215 0.000 2.127 342 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 342 L C 2.523 179.254 176.870 -0.231 0.000 1.089 342 L CA 1.532 56.187 54.840 -0.308 0.000 0.757 342 L CB -0.690 41.254 42.059 -0.193 0.000 0.899 342 L HN 0.143 nan 8.230 nan 0.000 0.434 343 S N -0.649 114.932 115.700 -0.197 0.000 2.368 343 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 343 S C 2.024 176.280 174.600 -0.574 0.000 1.030 343 S CA 1.221 59.257 58.200 -0.274 0.000 0.999 343 S CB -0.198 62.874 63.200 -0.214 0.000 0.844 343 S HN 0.187 nan 8.310 nan 0.000 0.459 344 V N 1.467 121.012 119.914 -0.615 0.000 2.407 344 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 344 V C 2.499 178.424 176.094 -0.283 0.000 1.055 344 V CA 1.892 63.799 62.300 -0.655 0.000 1.049 344 V CB -1.284 30.363 31.823 -0.293 0.000 0.662 344 V HN 0.597 nan 8.190 nan 0.000 0.455 345 G N -0.889 107.787 108.800 -0.207 0.000 2.650 345 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 345 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 345 G C 1.560 176.418 174.900 -0.070 0.000 1.136 345 G CA 0.195 45.228 45.100 -0.113 0.000 0.789 345 G HN 0.448 nan 8.290 nan 0.000 0.536 346 K N 0.164 120.513 120.400 -0.085 0.000 2.074 346 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 346 K C 2.499 179.114 176.600 0.025 0.000 1.048 346 K CA 1.167 57.439 56.287 -0.024 0.000 0.926 346 K CB -0.251 32.250 32.500 0.001 0.000 0.713 346 K HN 0.267 nan 8.250 nan 0.000 0.444 347 G N 0.325 109.165 108.800 0.066 0.000 2.848 347 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 347 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 347 G C 0.236 175.164 174.900 0.046 0.000 1.152 347 G CA -0.099 45.051 45.100 0.083 0.000 0.789 347 G HN 0.172 nan 8.290 nan 0.000 0.531 348 S N 0.039 115.759 115.700 0.033 0.000 2.541 348 S HA 0.368 4.838 4.470 -0.000 0.000 0.283 348 S C 1.695 176.263 174.600 -0.054 0.000 1.196 348 S CA -0.618 57.597 58.200 0.026 0.000 1.062 348 S CB 0.911 64.172 63.200 0.102 0.000 1.009 348 S HN 0.293 nan 8.310 nan 0.000 0.502 349 M N 3.282 122.772 119.600 -0.182 0.000 2.460 349 M HA 0.124 4.604 4.480 -0.000 0.000 0.263 349 M C -0.789 175.291 176.300 -0.367 0.000 1.071 349 M CA 0.884 55.989 55.300 -0.325 0.000 1.096 349 M CB -0.523 31.794 32.600 -0.472 0.000 1.408 349 M HN 0.562 nan 8.290 nan 0.000 0.463 350 Y N 2.116 122.419 120.300 0.005 0.000 2.341 350 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 350 Y C -2.188 173.713 175.900 0.003 0.000 0.997 350 Y CA -2.828 55.276 58.100 0.008 0.000 1.149 350 Y CB 0.247 38.718 38.460 0.019 0.000 1.171 350 Y HN 0.003 nan 8.280 nan 0.000 0.494 351 P HA -0.038 nan 4.420 nan 0.000 0.266 351 P C -0.707 176.637 177.300 0.075 0.000 1.195 351 P CA -0.042 63.100 63.100 0.070 0.000 0.768 351 P CB 0.534 32.271 31.700 0.063 0.000 0.838 352 N N 2.720 121.420 118.700 -0.000 0.000 2.407 352 N HA 0.065 4.805 4.740 -0.000 0.000 0.250 352 N C -0.046 175.526 175.510 0.104 0.000 1.236 352 N CA 0.648 53.691 53.050 -0.011 0.000 0.879 352 N CB 0.093 38.372 38.487 -0.347 0.000 1.088 352 N HN 0.182 nan 8.380 nan 0.000 0.450 353 K N 1.963 122.491 120.400 0.213 0.000 2.507 353 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 353 K C -1.272 175.520 176.600 0.319 0.000 0.943 353 K CA -0.549 55.877 56.287 0.230 0.000 0.808 353 K CB 1.589 34.181 32.500 0.153 0.000 1.142 353 K HN 0.404 nan 8.250 nan 0.000 0.426 354 F N 4.088 124.138 119.950 0.166 0.000 2.404 354 F HA 0.464 4.991 4.527 -0.000 0.000 0.354 354 F C -0.128 175.703 175.800 0.051 0.000 1.122 354 F CA -1.051 56.992 58.000 0.071 0.000 1.080 354 F CB 0.583 39.593 39.000 0.015 0.000 1.131 354 F HN 0.398 nan 8.300 nan 0.000 0.471 355 I N 6.109 126.703 120.570 0.041 0.000 2.365 355 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 355 I C -0.568 175.724 176.117 0.292 0.000 1.004 355 I CA -0.340 61.056 61.300 0.161 0.000 1.311 355 I CB 1.027 39.063 38.000 0.060 0.000 1.401 355 I HN 0.616 nan 8.210 nan 0.000 0.491 356 H N 6.699 125.953 119.070 0.307 0.000 3.108 356 H HA 0.386 4.942 4.556 -0.000 0.000 0.301 356 H C -1.580 173.972 175.328 0.374 0.000 1.139 356 H CA -0.948 55.331 56.048 0.385 0.000 1.552 356 H CB 0.858 30.898 29.762 0.463 0.000 1.663 356 H HN 0.326 nan 8.280 nan 0.000 0.517 357 L N 3.487 125.078 121.223 0.613 0.000 2.360 357 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 357 L C 0.319 177.565 176.870 0.628 0.000 1.057 357 L CA -0.378 54.761 54.840 0.497 0.000 0.803 357 L CB 1.748 44.033 42.059 0.376 0.000 1.207 357 L HN 0.635 nan 8.230 nan 0.000 0.445 358 T N 1.392 116.195 114.554 0.415 0.000 2.879 358 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 358 T C -1.275 173.606 174.700 0.301 0.000 0.993 358 T CA -0.352 61.920 62.100 0.287 0.000 0.975 358 T CB 0.994 69.925 68.868 0.105 0.000 0.981 358 T HN 0.304 nan 8.240 nan 0.000 0.439 359 Y N 2.971 123.412 120.300 0.235 0.000 2.330 359 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 359 Y C -0.126 175.794 175.900 0.034 0.000 1.036 359 Y CA -0.742 57.459 58.100 0.169 0.000 1.125 359 Y CB 0.874 39.508 38.460 0.292 0.000 1.194 359 Y HN 0.486 nan 8.280 nan 0.000 0.469 360 K N 3.814 123.819 120.400 -0.658 0.000 2.324 360 K HA 0.502 4.822 4.320 -0.000 0.000 0.253 360 K C -0.818 175.297 176.600 -0.809 0.000 0.932 360 K CA -0.675 55.270 56.287 -0.569 0.000 0.799 360 K CB 1.460 33.805 32.500 -0.258 0.000 1.154 360 K HN 0.727 nan 8.250 nan 0.000 0.425 361 S N 1.748 117.177 115.700 -0.451 0.000 2.580 361 S HA 0.270 4.740 4.470 -0.000 0.000 0.274 361 S C -0.203 174.309 174.600 -0.146 0.000 1.329 361 S CA -0.624 57.441 58.200 -0.224 0.000 1.036 361 S CB 1.051 64.258 63.200 0.013 0.000 0.919 361 S HN 0.641 nan 8.310 nan 0.000 0.515 362 K N 0.991 121.342 120.400 -0.082 0.000 2.319 362 K HA 0.574 4.894 4.320 -0.000 0.000 0.265 362 K C 0.842 177.427 176.600 -0.026 0.000 1.000 362 K CA 0.009 56.267 56.287 -0.047 0.000 0.943 362 K CB -0.758 31.729 32.500 -0.022 0.000 0.950 362 K HN 1.618 nan 8.250 nan 0.000 0.485 363 G N 0.391 109.176 108.800 -0.024 0.000 2.795 363 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.664 363 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.664 363 G C -0.301 174.589 174.900 -0.016 0.000 1.381 363 G CA 0.131 45.223 45.100 -0.014 0.000 0.853 363 G HN 1.652 nan 8.290 nan 0.000 0.545 364 D N -0.747 119.646 120.400 -0.011 0.000 2.520 364 D HA 0.265 4.905 4.640 -0.000 0.000 0.243 364 D C 0.808 177.102 176.300 -0.010 0.000 1.160 364 D CA 0.008 54.001 54.000 -0.012 0.000 0.877 364 D CB 0.733 41.527 40.800 -0.009 0.000 1.150 364 D HN 0.551 nan 8.370 nan 0.000 0.494 365 V N 5.641 125.547 119.914 -0.013 0.000 2.427 365 V HA 0.068 4.188 4.120 -0.000 0.000 0.268 365 V C 1.246 177.333 176.094 -0.012 0.000 1.046 365 V CA 0.095 62.389 62.300 -0.011 0.000 0.970 365 V CB 1.045 32.859 31.823 -0.014 0.000 1.001 365 V HN 0.660 nan 8.190 nan 0.000 0.476 366 K N 3.117 123.511 120.400 -0.010 0.000 2.352 366 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 366 K C 0.257 176.839 176.600 -0.031 0.000 1.038 366 K CA 0.275 56.552 56.287 -0.017 0.000 1.023 366 K CB 0.415 32.908 32.500 -0.010 0.000 0.840 366 K HN 0.332 nan 8.250 nan 0.000 0.519 367 K N 0.896 121.278 120.400 -0.029 0.000 2.542 367 K HA 0.344 4.664 4.320 -0.000 0.000 0.259 367 K C -1.404 175.177 176.600 -0.032 0.000 0.932 367 K CA -0.493 55.760 56.287 -0.057 0.000 0.820 367 K CB 2.280 34.755 32.500 -0.042 0.000 1.345 367 K HN -0.148 nan 8.250 nan 0.000 0.432 368 K N 2.326 122.697 120.400 -0.049 0.000 2.324 368 K HA 0.651 4.971 4.320 -0.000 0.000 0.253 368 K C -0.500 176.127 176.600 0.045 0.000 0.932 368 K CA -0.582 55.718 56.287 0.021 0.000 0.799 368 K CB 1.675 34.204 32.500 0.049 0.000 1.154 368 K HN 0.420 nan 8.250 nan 0.000 0.425 369 I N 1.603 122.241 120.570 0.114 0.000 2.619 369 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 369 I C -0.986 175.232 176.117 0.168 0.000 1.100 369 I CA -0.961 60.445 61.300 0.176 0.000 1.043 369 I CB 2.254 40.374 38.000 0.201 0.000 1.239 369 I HN 0.602 nan 8.210 nan 0.000 0.420 370 A N 7.268 130.199 122.820 0.184 0.000 2.318 370 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 370 A C -0.962 176.695 177.584 0.121 0.000 1.159 370 A CA -0.445 51.679 52.037 0.145 0.000 0.799 370 A CB 0.793 19.873 19.000 0.133 0.000 1.194 370 A HN 0.679 nan 8.150 nan 0.000 0.479 371 L N 3.404 124.655 121.223 0.048 0.000 2.298 371 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 371 L C -0.869 176.057 176.870 0.093 0.000 1.013 371 L CA -0.794 54.087 54.840 0.068 0.000 0.824 371 L CB 1.624 43.703 42.059 0.033 0.000 1.221 371 L HN 0.408 nan 8.230 nan 0.000 0.418 372 V N 2.185 122.159 119.914 0.101 0.000 2.448 372 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 372 V C 0.448 176.574 176.094 0.054 0.000 1.025 372 V CA -0.468 61.873 62.300 0.068 0.000 0.859 372 V CB 1.757 33.635 31.823 0.091 0.000 0.988 372 V HN 0.845 nan 8.190 nan 0.000 0.431 373 G N 3.029 111.831 108.800 0.004 0.000 2.470 373 G HA2 0.498 4.458 3.960 -0.000 0.000 0.320 373 G HA3 0.498 4.458 3.960 -0.000 0.000 0.320 373 G C -0.668 174.197 174.900 -0.058 0.000 1.245 373 G CA -0.708 44.392 45.100 0.000 0.000 0.935 373 G HN 0.671 nan 8.290 nan 0.000 0.476 374 K N 1.194 121.570 120.400 -0.041 0.000 2.416 374 K HA 0.347 4.667 4.320 -0.000 0.000 0.283 374 K C 0.587 177.131 176.600 -0.093 0.000 1.037 374 K CA -0.013 56.230 56.287 -0.075 0.000 0.995 374 K CB 0.493 32.962 32.500 -0.052 0.000 0.938 374 K HN 0.462 nan 8.250 nan 0.000 0.475 375 G N 6.191 114.926 108.800 -0.108 0.000 5.001 375 G HA2 0.247 4.207 3.960 -0.000 0.000 0.304 375 G HA3 0.247 4.207 3.960 -0.000 0.000 0.304 375 G C -0.454 174.417 174.900 -0.049 0.000 1.400 375 G CA -0.479 44.570 45.100 -0.085 0.000 1.029 375 G HN 0.480 nan 8.290 nan 0.000 0.584 376 I N 2.688 123.226 120.570 -0.053 0.000 2.322 376 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 376 I C 1.803 177.917 176.117 -0.005 0.000 1.060 376 I CA -0.162 61.127 61.300 -0.019 0.000 1.309 376 I CB 0.557 38.533 38.000 -0.040 0.000 1.415 376 I HN 0.299 nan 8.210 nan 0.000 0.492 377 T N 2.945 117.523 114.554 0.040 0.000 3.023 377 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 377 T C 0.232 175.035 174.700 0.173 0.000 1.093 377 T CA 0.601 62.737 62.100 0.061 0.000 1.129 377 T CB 0.030 68.909 68.868 0.018 0.000 0.899 377 T HN 0.316 nan 8.240 nan 0.000 0.491 378 F N 1.086 121.043 119.950 0.011 0.000 2.622 378 F HA 0.490 5.017 4.527 -0.000 0.000 0.318 378 F C -2.331 173.490 175.800 0.035 0.000 1.135 378 F CA -1.793 56.221 58.000 0.023 0.000 1.015 378 F CB 1.974 40.991 39.000 0.027 0.000 1.275 378 F HN -0.090 nan 8.300 nan 0.000 0.457 379 D N 2.675 122.591 120.400 -0.808 0.000 2.461 379 D HA 0.254 4.894 4.640 -0.000 0.000 0.240 379 D C 0.441 176.289 176.300 -0.753 0.000 1.094 379 D CA 0.056 53.743 54.000 -0.522 0.000 0.868 379 D CB 1.532 42.171 40.800 -0.269 0.000 1.062 379 D HN 0.446 nan 8.370 nan 0.000 0.530 380 S N 2.177 117.638 115.700 -0.398 0.000 2.527 380 S HA 0.250 4.720 4.470 -0.000 0.000 0.222 380 S C 1.721 176.268 174.600 -0.088 0.000 0.985 380 S CA 0.600 58.711 58.200 -0.149 0.000 0.921 380 S CB 0.117 63.410 63.200 0.155 0.000 0.772 380 S HN 0.812 nan 8.310 nan 0.000 0.529 381 G N 0.697 109.449 108.800 -0.081 0.000 2.258 381 G HA2 0.124 4.084 3.960 -0.000 0.000 0.233 381 G HA3 0.124 4.084 3.960 -0.000 0.000 0.233 381 G C 1.206 176.113 174.900 0.012 0.000 1.006 381 G CA 0.280 45.362 45.100 -0.030 0.000 0.620 381 G HN 1.833 nan 8.290 nan 0.000 0.511 382 G N -0.833 107.980 108.800 0.022 0.000 2.598 382 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 382 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 382 G C 0.498 175.370 174.900 -0.048 0.000 1.302 382 G CA 0.555 45.681 45.100 0.043 0.000 0.903 382 G HN 1.080 nan 8.290 nan 0.000 0.575 383 Y N 1.101 121.383 120.300 -0.031 0.000 2.256 383 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 383 Y C 2.352 178.222 175.900 -0.051 0.000 1.155 383 Y CA 1.993 60.066 58.100 -0.044 0.000 1.203 383 Y CB -0.229 38.189 38.460 -0.071 0.000 0.980 383 Y HN 0.436 nan 8.280 nan 0.000 0.530 384 N N 1.296 120.024 118.700 0.047 0.000 3.027 384 N HA 0.096 4.836 4.740 -0.000 0.000 0.309 384 N C -0.776 174.727 175.510 -0.011 0.000 1.222 384 N CA -0.234 52.818 53.050 0.004 0.000 1.187 384 N CB -0.231 38.242 38.487 -0.022 0.000 1.458 384 N HN 0.085 nan 8.380 nan 0.000 0.535 385 L N 0.894 122.105 121.223 -0.019 0.000 2.514 385 L HA -0.000 4.340 4.340 -0.000 0.000 0.280 385 L C 0.231 177.090 176.870 -0.019 0.000 1.223 385 L CA 0.204 55.026 54.840 -0.030 0.000 0.864 385 L CB 0.431 42.465 42.059 -0.041 0.000 1.118 385 L HN 0.263 nan 8.230 nan 0.000 0.494 386 K N 5.281 125.668 120.400 -0.020 0.000 2.054 386 K HA 0.226 4.546 4.320 -0.000 0.000 0.242 386 K C 0.421 177.018 176.600 -0.006 0.000 1.157 386 K CA 0.555 56.832 56.287 -0.017 0.000 1.079 386 K CB 0.023 32.503 32.500 -0.032 0.000 1.331 386 K HN 0.762 nan 8.250 nan 0.000 0.317 387 A N 1.582 124.398 122.820 -0.006 0.000 2.358 387 A HA 0.279 4.599 4.320 -0.000 0.000 0.223 387 A C 0.757 178.338 177.584 -0.004 0.000 1.218 387 A CA -0.119 51.916 52.037 -0.003 0.000 0.942 387 A CB 0.538 19.536 19.000 -0.005 0.000 1.005 387 A HN 0.557 nan 8.150 nan 0.000 0.514 388 A N 1.366 124.183 122.820 -0.005 0.000 2.388 388 A HA 0.567 4.887 4.320 -0.000 0.000 0.257 388 A C -2.499 175.083 177.584 -0.003 0.000 1.095 388 A CA -1.188 50.846 52.037 -0.005 0.000 0.791 388 A CB -0.503 18.493 19.000 -0.007 0.000 1.029 388 A HN 0.179 nan 8.150 nan 0.000 0.489 389 P HA 0.209 nan 4.420 nan 0.000 0.261 389 P C 1.050 178.350 177.300 0.000 0.000 1.173 389 P CA 1.994 65.092 63.100 -0.003 0.000 0.760 389 P CB 0.503 32.202 31.700 -0.002 0.000 0.783 390 G N 2.372 111.169 108.800 -0.004 0.000 2.195 390 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 390 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 390 G C 1.096 175.995 174.900 -0.002 0.000 0.984 390 G CA 0.433 45.532 45.100 -0.003 0.000 0.633 390 G HN 0.594 nan 8.290 nan 0.000 0.525 391 S N 0.074 115.772 115.700 -0.003 0.000 2.561 391 S HA 0.294 4.764 4.470 -0.000 0.000 0.225 391 S C 1.548 176.138 174.600 -0.016 0.000 0.977 391 S CA 1.078 59.276 58.200 -0.003 0.000 0.926 391 S CB -0.424 62.773 63.200 -0.005 0.000 0.769 391 S HN 1.260 nan 8.310 nan 0.000 0.533 392 M N 0.056 119.640 119.600 -0.027 0.000 2.302 392 M HA -0.195 4.285 4.480 -0.000 0.000 0.200 392 M C 0.792 177.054 176.300 -0.063 0.000 0.366 392 M CA 0.400 55.669 55.300 -0.053 0.000 0.440 392 M CB -1.885 30.673 32.600 -0.071 0.000 1.475 392 M HN 0.489 nan 8.290 nan 0.000 0.905 393 I N 1.836 122.389 120.570 -0.027 0.000 2.264 393 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 393 I C 2.167 178.330 176.117 0.077 0.000 1.111 393 I CA 2.530 63.831 61.300 0.001 0.000 1.382 393 I CB -0.084 37.948 38.000 0.054 0.000 1.060 393 I HN 0.597 nan 8.210 nan 0.000 0.418 394 D N 0.733 121.152 120.400 0.033 0.000 2.311 394 D HA -0.244 4.396 4.640 -0.000 0.000 0.212 394 D C 1.923 178.183 176.300 -0.067 0.000 0.972 394 D CA 1.065 55.076 54.000 0.018 0.000 0.887 394 D CB -0.376 40.411 40.800 -0.023 0.000 0.915 394 D HN 0.468 nan 8.370 nan 0.000 0.497 395 L N -1.121 119.992 121.223 -0.183 0.000 2.607 395 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 395 L C 1.663 178.378 176.870 -0.258 0.000 1.123 395 L CA 0.189 54.759 54.840 -0.450 0.000 0.890 395 L CB 0.098 41.691 42.059 -0.776 0.000 1.103 395 L HN -0.249 nan 8.230 nan 0.000 0.468 396 M N 0.292 119.871 119.600 -0.036 0.000 2.659 396 M HA -0.035 4.445 4.480 -0.000 0.000 0.243 396 M C 1.856 178.218 176.300 0.103 0.000 1.111 396 M CA 0.734 56.016 55.300 -0.031 0.000 1.070 396 M CB -0.815 31.493 32.600 -0.487 0.000 1.525 396 M HN 0.498 nan 8.290 nan 0.000 0.517 397 K N 0.883 121.461 120.400 0.297 0.000 2.286 397 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 397 K C 1.492 178.199 176.600 0.178 0.000 1.045 397 K CA 1.517 57.949 56.287 0.241 0.000 0.935 397 K CB -1.043 31.533 32.500 0.128 0.000 0.737 397 K HN 0.501 nan 8.250 nan 0.000 0.460 398 F N 0.306 120.196 119.950 -0.101 0.000 2.797 398 F HA 0.211 4.738 4.527 -0.000 0.000 0.302 398 F C 0.821 176.605 175.800 -0.028 0.000 1.130 398 F CA -0.496 57.470 58.000 -0.057 0.000 1.387 398 F CB 0.087 39.023 39.000 -0.107 0.000 1.107 398 F HN -0.130 nan 8.300 nan 0.000 0.577 399 D N 1.900 122.191 120.400 -0.182 0.000 2.352 399 D HA -0.041 4.599 4.640 -0.000 0.000 0.232 399 D C 1.255 177.407 176.300 -0.248 0.000 1.055 399 D CA 0.681 54.455 54.000 -0.377 0.000 0.891 399 D CB 0.001 40.689 40.800 -0.186 0.000 0.897 399 D HN 0.459 nan 8.370 nan 0.000 0.529 400 M N -2.446 117.053 119.600 -0.169 0.000 2.576 400 M HA 0.411 4.891 4.480 -0.000 0.000 0.322 400 M C 1.309 177.548 176.300 -0.102 0.000 1.184 400 M CA -0.312 54.922 55.300 -0.110 0.000 0.967 400 M CB 0.125 32.691 32.600 -0.057 0.000 1.372 400 M HN -0.315 nan 8.290 nan 0.000 0.509 401 S N 1.419 117.025 115.700 -0.156 0.000 2.400 401 S HA -0.036 4.434 4.470 -0.000 0.000 0.232 401 S C 1.952 176.529 174.600 -0.038 0.000 1.025 401 S CA 1.738 59.888 58.200 -0.083 0.000 0.993 401 S CB -0.711 62.419 63.200 -0.116 0.000 0.808 401 S HN 0.790 nan 8.310 nan 0.000 0.478 402 G N 0.147 108.914 108.800 -0.055 0.000 2.404 402 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 402 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 402 G C 1.736 176.641 174.900 0.008 0.000 1.174 402 G CA 0.945 46.043 45.100 -0.003 0.000 0.780 402 G HN 0.592 nan 8.290 nan 0.000 0.537 403 C N 1.148 120.435 119.300 -0.022 0.000 2.398 403 C HA 0.029 4.489 4.460 -0.000 0.000 0.276 403 C C 3.433 178.434 174.990 0.019 0.000 1.222 403 C CA 1.997 61.008 59.018 -0.012 0.000 1.746 403 C CB -1.084 26.629 27.740 -0.044 0.000 2.039 403 C HN 0.536 nan 8.230 nan 0.000 0.470 404 A N 0.257 123.075 122.820 -0.003 0.000 1.902 404 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 404 A C 2.510 180.116 177.584 0.037 0.000 1.181 404 A CA 2.331 54.364 52.037 -0.005 0.000 0.623 404 A CB -1.241 17.724 19.000 -0.058 0.000 0.818 404 A HN 0.945 nan 8.150 nan 0.000 0.443 405 A N -0.620 122.223 122.820 0.038 0.000 1.908 405 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 405 A C 2.218 179.854 177.584 0.087 0.000 1.181 405 A CA 1.950 54.018 52.037 0.051 0.000 0.627 405 A CB -0.901 18.136 19.000 0.062 0.000 0.818 405 A HN 0.419 nan 8.150 nan 0.000 0.445 406 V N -0.163 119.820 119.914 0.115 0.000 2.548 406 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 406 V C 2.467 178.680 176.094 0.198 0.000 1.055 406 V CA 1.715 64.137 62.300 0.204 0.000 1.065 406 V CB -0.562 31.385 31.823 0.206 0.000 0.681 406 V HN 0.561 nan 8.190 nan 0.000 0.462 407 L N 0.077 121.380 121.223 0.133 0.000 2.131 407 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 407 L C 2.616 179.540 176.870 0.090 0.000 1.087 407 L CA 1.446 56.349 54.840 0.106 0.000 0.767 407 L CB -1.043 41.159 42.059 0.238 0.000 0.917 407 L HN 0.437 nan 8.230 nan 0.000 0.441 408 G N -0.751 108.144 108.800 0.159 0.000 2.402 408 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 408 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 408 G C 1.814 176.755 174.900 0.068 0.000 1.162 408 G CA 0.807 45.987 45.100 0.132 0.000 0.777 408 G HN 0.449 nan 8.290 nan 0.000 0.539 409 C N 1.067 120.397 119.300 0.050 0.000 2.413 409 C HA 0.127 4.587 4.460 -0.000 0.000 0.276 409 C C 3.424 178.405 174.990 -0.016 0.000 1.248 409 C CA 1.663 60.718 59.018 0.061 0.000 1.742 409 C CB -1.098 26.752 27.740 0.184 0.000 2.017 409 C HN 0.546 nan 8.230 nan 0.000 0.481 410 A N -0.865 121.783 122.820 -0.286 0.000 1.883 410 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 410 A C 2.068 179.428 177.584 -0.374 0.000 1.186 410 A CA 1.983 53.518 52.037 -0.836 0.000 0.624 410 A CB -1.355 16.957 19.000 -1.146 0.000 0.822 410 A HN 0.828 nan 8.150 nan 0.000 0.444 411 Y N 0.359 120.488 120.300 -0.284 0.000 2.114 411 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 411 Y C 2.566 178.419 175.900 -0.078 0.000 1.165 411 Y CA 1.710 59.707 58.100 -0.172 0.000 1.148 411 Y CB -0.888 37.482 38.460 -0.149 0.000 0.972 411 Y HN 0.392 nan 8.280 nan 0.000 0.504 412 C N -1.113 118.054 119.300 -0.222 0.000 2.453 412 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 412 C C 2.824 177.676 174.990 -0.230 0.000 1.262 412 C CA 1.034 59.926 59.018 -0.210 0.000 1.718 412 C CB -1.255 26.453 27.740 -0.053 0.000 2.031 412 C HN 0.501 nan 8.230 nan 0.000 0.480 413 V N 1.469 121.260 119.914 -0.206 0.000 2.295 413 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 413 V C 2.691 178.524 176.094 -0.436 0.000 1.049 413 V CA 2.482 64.606 62.300 -0.293 0.000 1.024 413 V CB -1.560 30.156 31.823 -0.180 0.000 0.648 413 V HN 0.665 nan 8.190 nan 0.000 0.447 414 G N -0.773 107.819 108.800 -0.346 0.000 2.432 414 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 414 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 414 G C 1.670 176.459 174.900 -0.185 0.000 1.135 414 G CA 1.600 46.581 45.100 -0.198 0.000 0.767 414 G HN 0.499 nan 8.290 nan 0.000 0.550 415 T N 0.920 115.281 114.554 -0.323 0.000 2.852 415 T HA 0.090 4.440 4.350 -0.000 0.000 0.256 415 T C 2.390 177.004 174.700 -0.143 0.000 1.038 415 T CA 0.545 62.479 62.100 -0.278 0.000 1.141 415 T CB -0.121 68.440 68.868 -0.512 0.000 0.869 415 T HN 0.134 nan 8.240 nan 0.000 0.439 416 L N 0.362 121.503 121.223 -0.136 0.000 2.240 416 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 416 L C 0.489 177.333 176.870 -0.042 0.000 1.106 416 L CA 0.523 55.328 54.840 -0.058 0.000 0.793 416 L CB -0.418 41.632 42.059 -0.016 0.000 0.927 416 L HN 0.250 nan 8.230 nan 0.000 0.446 417 K N -0.391 119.960 120.400 -0.083 0.000 3.393 417 K HA -0.134 4.186 4.320 -0.000 0.000 0.272 417 K C -2.226 174.427 176.600 0.089 0.000 1.004 417 K CA -0.202 56.111 56.287 0.044 0.000 0.764 417 K CB -1.663 30.911 32.500 0.124 0.000 1.373 417 K HN 0.274 nan 8.250 nan 0.000 0.458 418 P HA 0.040 nan 4.420 nan 0.000 0.272 418 P C -0.136 177.258 177.300 0.157 0.000 1.230 418 P CA 0.192 63.324 63.100 0.054 0.000 0.788 418 P CB 0.751 32.450 31.700 -0.002 0.000 0.949 419 E N 0.345 120.605 120.200 0.099 0.000 2.239 419 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 419 E C 0.286 176.928 176.600 0.070 0.000 1.016 419 E CA -0.810 55.645 56.400 0.090 0.000 0.882 419 E CB 0.388 30.118 29.700 0.051 0.000 1.190 419 E HN 0.381 nan 8.360 nan 0.000 0.415 420 N N -0.698 118.030 118.700 0.047 0.000 2.693 420 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 420 N C -0.860 174.669 175.510 0.032 0.000 1.119 420 N CA 0.665 53.730 53.050 0.026 0.000 0.717 420 N CB -1.157 37.337 38.487 0.013 0.000 1.071 420 N HN 0.178 nan 8.380 nan 0.000 0.555 421 V N -0.230 119.726 119.914 0.070 0.000 3.007 421 V HA 0.511 4.631 4.120 -0.000 0.000 0.311 421 V C -0.872 175.282 176.094 0.100 0.000 1.120 421 V CA -0.750 61.596 62.300 0.075 0.000 0.980 421 V CB 2.680 34.549 31.823 0.077 0.000 1.033 421 V HN 0.223 nan 8.190 nan 0.000 0.429 422 E N 4.516 124.749 120.200 0.056 0.000 2.256 422 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 422 E C -1.853 174.734 176.600 -0.022 0.000 0.877 422 E CA -0.654 55.754 56.400 0.014 0.000 0.757 422 E CB 1.928 31.610 29.700 -0.029 0.000 1.183 422 E HN 0.648 nan 8.360 nan 0.000 0.418 423 I N 3.925 124.452 120.570 -0.073 0.000 2.499 423 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 423 I C -0.539 175.299 176.117 -0.465 0.000 1.048 423 I CA -0.746 60.403 61.300 -0.251 0.000 1.062 423 I CB 1.713 39.533 38.000 -0.299 0.000 1.238 423 I HN 0.450 nan 8.210 nan 0.000 0.426 424 H N 6.160 125.130 119.070 -0.167 0.000 2.488 424 H HA 0.401 4.957 4.556 -0.000 0.000 0.322 424 H C -1.207 174.005 175.328 -0.193 0.000 1.078 424 H CA -0.442 55.616 56.048 0.016 0.000 1.260 424 H CB 1.253 31.087 29.762 0.120 0.000 1.425 424 H HN 0.358 nan 8.280 nan 0.000 0.471 425 F N 3.838 123.980 119.950 0.321 0.000 2.332 425 F HA 0.313 4.840 4.527 -0.000 0.000 0.368 425 F C 0.128 176.038 175.800 0.184 0.000 1.110 425 F CA -0.596 57.532 58.000 0.213 0.000 1.087 425 F CB 0.781 39.887 39.000 0.177 0.000 1.235 425 F HN 0.161 nan 8.300 nan 0.000 0.470 426 L N 2.526 123.867 121.223 0.197 0.000 2.346 426 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 426 L C -0.147 176.610 176.870 -0.188 0.000 1.007 426 L CA -0.727 54.115 54.840 0.003 0.000 0.818 426 L CB 2.122 44.192 42.059 0.019 0.000 1.284 426 L HN 0.514 nan 8.230 nan 0.000 0.424 427 S N 1.377 116.784 115.700 -0.488 0.000 2.614 427 S HA 0.660 5.130 4.470 -0.000 0.000 0.275 427 S C -0.691 173.320 174.600 -0.981 0.000 1.161 427 S CA -0.474 57.395 58.200 -0.551 0.000 0.969 427 S CB 1.649 64.700 63.200 -0.247 0.000 1.059 427 S HN 0.687 nan 8.310 nan 0.000 0.482 428 A N 4.702 126.927 122.820 -0.992 0.000 2.666 428 A HA 0.571 4.890 4.320 -0.000 0.000 0.312 428 A C -0.108 177.171 177.584 -0.509 0.000 1.471 428 A CA -0.337 51.037 52.037 -1.105 0.000 1.134 428 A CB -0.396 17.771 19.000 -1.388 0.000 1.129 428 A HN 0.743 nan 8.150 nan 0.000 0.539 429 V N 2.418 122.251 119.914 -0.135 0.000 2.546 429 V HA 0.508 4.628 4.120 -0.000 0.000 0.284 429 V C 0.629 176.889 176.094 0.277 0.000 1.050 429 V CA -0.086 62.248 62.300 0.057 0.000 0.981 429 V CB 0.021 31.859 31.823 0.025 0.000 0.990 429 V HN 1.235 nan 8.190 nan 0.000 0.474 430 C N 2.304 121.723 119.300 0.198 0.000 3.263 430 C HA 0.831 5.291 4.460 -0.000 0.000 0.369 430 C C -0.931 174.130 174.990 0.118 0.000 1.634 430 C CA -0.832 58.288 59.018 0.170 0.000 1.143 430 C CB 1.582 29.433 27.740 0.186 0.000 1.910 430 C HN 0.933 nan 8.230 nan 0.000 0.425 431 E N 0.732 121.006 120.200 0.122 0.000 2.331 431 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 431 E C -1.809 174.867 176.600 0.126 0.000 0.895 431 E CA -0.291 56.197 56.400 0.147 0.000 0.753 431 E CB 1.720 31.555 29.700 0.225 0.000 1.216 431 E HN 0.667 nan 8.360 nan 0.000 0.434 432 N N 4.934 123.706 118.700 0.121 0.000 2.546 432 N HA 0.274 5.014 4.740 -0.000 0.000 0.238 432 N C -1.136 174.459 175.510 0.142 0.000 0.984 432 N CA -0.153 52.965 53.050 0.113 0.000 0.935 432 N CB 0.522 39.056 38.487 0.078 0.000 1.122 432 N HN 0.435 nan 8.380 nan 0.000 0.510 433 M N 1.363 121.049 119.600 0.143 0.000 2.755 433 M HA 0.497 4.977 4.480 -0.000 0.000 0.298 433 M C -0.671 175.662 176.300 0.055 0.000 1.251 433 M CA -1.040 54.332 55.300 0.119 0.000 0.817 433 M CB 1.559 34.228 32.600 0.114 0.000 1.760 433 M HN -0.044 nan 8.290 nan 0.000 0.473 434 V N 0.525 120.423 119.914 -0.027 0.000 2.417 434 V HA 0.739 4.859 4.120 -0.000 0.000 0.291 434 V C -0.159 175.885 176.094 -0.084 0.000 1.024 434 V CA -0.239 61.947 62.300 -0.190 0.000 0.861 434 V CB 1.470 33.095 31.823 -0.329 0.000 0.985 434 V HN 0.962 nan 8.190 nan 0.000 0.436 435 S N 2.908 118.608 115.700 -0.000 0.000 2.615 435 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 435 S C 0.603 175.310 174.600 0.178 0.000 1.146 435 S CA -0.188 58.054 58.200 0.069 0.000 0.818 435 S CB 1.684 64.923 63.200 0.066 0.000 1.111 435 S HN 0.851 nan 8.310 nan 0.000 0.465 436 K N 1.433 121.907 120.400 0.124 0.000 2.280 436 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 436 K C 0.872 177.535 176.600 0.105 0.000 1.047 436 K CA 2.095 58.453 56.287 0.119 0.000 0.942 436 K CB -0.581 31.957 32.500 0.064 0.000 0.739 436 K HN 0.515 nan 8.250 nan 0.000 0.457 437 N N 0.520 119.278 118.700 0.098 0.000 2.412 437 N HA 0.030 4.769 4.740 -0.000 0.000 0.184 437 N C -0.519 175.064 175.510 0.121 0.000 1.101 437 N CA -0.188 52.911 53.050 0.081 0.000 0.881 437 N CB 0.473 38.988 38.487 0.047 0.000 0.969 437 N HN 0.048 nan 8.380 nan 0.000 0.459 438 S N 0.981 116.803 115.700 0.204 0.000 2.579 438 S HA -0.001 4.469 4.470 -0.000 0.000 0.275 438 S C -0.104 174.672 174.600 0.294 0.000 1.345 438 S CA -0.582 57.794 58.200 0.294 0.000 1.031 438 S CB 0.137 63.609 63.200 0.454 0.000 0.892 438 S HN 0.298 nan 8.310 nan 0.000 0.529 439 Y N 1.400 121.750 120.300 0.085 0.000 2.426 439 Y HA 0.535 5.085 4.550 -0.000 0.000 0.344 439 Y C 0.173 176.098 175.900 0.041 0.000 1.256 439 Y CA -0.966 57.160 58.100 0.042 0.000 1.451 439 Y CB 0.235 38.716 38.460 0.034 0.000 1.342 439 Y HN 0.480 nan 8.280 nan 0.000 0.600 440 R N 2.051 122.473 120.500 -0.130 0.000 2.803 440 R HA 0.474 4.814 4.340 -0.000 0.000 0.276 440 R C -2.741 173.373 176.300 -0.310 0.000 0.978 440 R CA -2.276 53.659 56.100 -0.276 0.000 0.939 440 R CB 1.505 31.656 30.300 -0.249 0.000 1.179 440 R HN 0.465 nan 8.270 nan 0.000 0.472 441 P HA -0.008 nan 4.420 nan 0.000 0.262 441 P C 0.434 177.652 177.300 -0.137 0.000 1.182 441 P CA 1.031 64.018 63.100 -0.188 0.000 0.761 441 P CB 0.605 32.229 31.700 -0.127 0.000 0.795 442 G N 2.094 110.835 108.800 -0.098 0.000 2.234 442 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 442 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 442 G C -0.003 174.869 174.900 -0.048 0.000 0.997 442 G CA -0.340 44.719 45.100 -0.067 0.000 0.623 442 G HN 0.491 nan 8.290 nan 0.000 0.514 443 D N 0.526 120.899 120.400 -0.044 0.000 2.399 443 D HA 0.482 5.122 4.640 -0.000 0.000 0.241 443 D C 0.773 177.101 176.300 0.045 0.000 1.133 443 D CA 0.279 54.281 54.000 0.003 0.000 0.890 443 D CB 0.813 41.643 40.800 0.050 0.000 1.201 443 D HN 0.348 nan 8.370 nan 0.000 0.432 444 I N 3.366 123.964 120.570 0.047 0.000 2.339 444 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 444 I C 0.291 176.460 176.117 0.086 0.000 0.994 444 I CA -0.674 60.671 61.300 0.074 0.000 1.191 444 I CB 0.770 38.808 38.000 0.064 0.000 1.343 444 I HN 0.184 nan 8.210 nan 0.000 0.458 445 I N 2.087 122.725 120.570 0.114 0.000 2.797 445 I HA 0.641 4.811 4.170 -0.000 0.000 0.307 445 I C -0.736 175.449 176.117 0.113 0.000 1.033 445 I CA -0.420 60.946 61.300 0.109 0.000 1.071 445 I CB 2.378 40.453 38.000 0.125 0.000 1.255 445 I HN 0.296 nan 8.210 nan 0.000 0.445 446 T N 3.819 118.430 114.554 0.095 0.000 2.786 446 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 446 T C 0.160 174.923 174.700 0.105 0.000 0.992 446 T CA -0.387 61.771 62.100 0.098 0.000 0.954 446 T CB 1.366 70.277 68.868 0.072 0.000 0.934 446 T HN 0.833 nan 8.240 nan 0.000 0.440 447 A N 2.171 125.076 122.820 0.142 0.000 2.272 447 A HA 0.535 4.855 4.320 -0.000 0.000 0.275 447 A C 1.606 179.264 177.584 0.123 0.000 1.096 447 A CA -0.363 51.759 52.037 0.143 0.000 0.822 447 A CB 0.106 19.241 19.000 0.225 0.000 1.088 447 A HN 0.913 nan 8.150 nan 0.000 0.495 448 S N 0.250 116.016 115.700 0.111 0.000 2.500 448 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 448 S C 0.862 175.511 174.600 0.083 0.000 0.989 448 S CA 1.218 59.472 58.200 0.089 0.000 0.951 448 S CB -0.551 62.700 63.200 0.086 0.000 0.759 448 S HN 0.875 nan 8.310 nan 0.000 0.523 449 N N 0.722 119.489 118.700 0.112 0.000 2.230 449 N HA 0.286 5.026 4.740 -0.000 0.000 0.202 449 N C 1.119 176.653 175.510 0.040 0.000 1.119 449 N CA 0.460 53.549 53.050 0.066 0.000 0.851 449 N CB -0.149 38.374 38.487 0.059 0.000 0.990 449 N HN 0.510 nan 8.380 nan 0.000 0.497 450 G N -0.038 108.799 108.800 0.060 0.000 2.194 450 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 450 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 450 G C -0.275 174.654 174.900 0.048 0.000 0.987 450 G CA -0.117 45.008 45.100 0.043 0.000 0.635 450 G HN 0.414 nan 8.290 nan 0.000 0.520 451 K N 2.282 122.724 120.400 0.070 0.000 2.339 451 K HA 0.443 4.763 4.320 -0.000 0.000 0.286 451 K C 0.891 177.563 176.600 0.121 0.000 1.050 451 K CA 0.489 56.812 56.287 0.061 0.000 0.956 451 K CB 0.738 33.245 32.500 0.012 0.000 0.990 451 K HN 0.389 nan 8.250 nan 0.000 0.475 452 T N 0.520 115.132 114.554 0.097 0.000 2.910 452 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 452 T C 0.208 175.004 174.700 0.160 0.000 1.015 452 T CA -0.658 61.513 62.100 0.119 0.000 1.094 452 T CB 0.470 69.394 68.868 0.093 0.000 0.968 452 T HN 0.362 nan 8.240 nan 0.000 0.521 453 I N 1.618 122.300 120.570 0.186 0.000 2.499 453 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 453 I C -0.023 176.202 176.117 0.181 0.000 1.048 453 I CA -0.785 60.658 61.300 0.239 0.000 1.062 453 I CB 2.247 40.443 38.000 0.326 0.000 1.238 453 I HN 0.759 nan 8.210 nan 0.000 0.426 454 E N 5.735 126.034 120.200 0.165 0.000 2.167 454 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 454 E C -1.145 175.508 176.600 0.089 0.000 1.016 454 E CA -0.610 55.861 56.400 0.118 0.000 0.817 454 E CB 1.371 31.142 29.700 0.118 0.000 1.080 454 E HN 0.351 nan 8.360 nan 0.000 0.397 455 V N 5.044 124.993 119.914 0.059 0.000 2.427 455 V HA 0.169 4.288 4.120 -0.000 0.000 0.268 455 V C 1.117 177.192 176.094 -0.032 0.000 1.046 455 V CA 0.533 62.841 62.300 0.012 0.000 0.970 455 V CB 1.151 32.968 31.823 -0.010 0.000 1.001 455 V HN 0.946 nan 8.190 nan 0.000 0.476 456 G N 3.829 112.606 108.800 -0.037 0.000 2.656 456 G HA2 0.029 3.989 3.960 -0.000 0.000 0.211 456 G HA3 0.029 3.989 3.960 -0.000 0.000 0.211 456 G C 0.539 175.400 174.900 -0.067 0.000 1.137 456 G CA 0.072 45.147 45.100 -0.042 0.000 0.802 456 G HN 0.578 nan 8.290 nan 0.000 0.527 457 N N -0.067 118.581 118.700 -0.087 0.000 2.542 457 N HA 0.075 4.815 4.740 -0.000 0.000 0.288 457 N C 0.978 176.417 175.510 -0.117 0.000 1.115 457 N CA 0.245 53.241 53.050 -0.090 0.000 0.924 457 N CB 1.567 40.017 38.487 -0.061 0.000 1.526 457 N HN -0.014 nan 8.380 nan 0.000 0.515 458 T N -1.005 113.441 114.554 -0.180 0.000 3.113 458 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 458 T C 0.921 175.634 174.700 0.022 0.000 1.143 458 T CA 0.832 62.783 62.100 -0.250 0.000 1.090 458 T CB 0.113 68.736 68.868 -0.408 0.000 0.922 458 T HN 0.304 nan 8.240 nan 0.000 0.521 459 D N 1.453 121.851 120.400 -0.004 0.000 2.340 459 D HA 0.254 4.894 4.640 -0.000 0.000 0.220 459 D C 1.260 177.564 176.300 0.006 0.000 1.039 459 D CA 0.115 54.120 54.000 0.010 0.000 0.866 459 D CB -0.254 40.539 40.800 -0.012 0.000 0.913 459 D HN 0.545 nan 8.370 nan 0.000 0.523 460 A N 0.979 123.797 122.820 -0.002 0.000 3.163 460 A HA 0.108 4.428 4.320 -0.000 0.000 0.283 460 A C 1.543 179.120 177.584 -0.011 0.000 1.412 460 A CA -0.290 51.725 52.037 -0.037 0.000 1.053 460 A CB -0.276 18.666 19.000 -0.096 0.000 1.082 460 A HN 0.153 nan 8.150 nan 0.000 0.639 461 E N 0.029 120.259 120.200 0.050 0.000 2.216 461 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 461 E C 1.554 178.158 176.600 0.007 0.000 0.988 461 E CA 1.388 57.837 56.400 0.083 0.000 0.834 461 E CB -0.922 28.853 29.700 0.124 0.000 0.772 461 E HN 0.352 nan 8.360 nan 0.000 0.479 462 G N 2.462 111.253 108.800 -0.015 0.000 2.432 462 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 462 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 462 G C 1.874 176.752 174.900 -0.036 0.000 1.135 462 G CA 1.096 46.179 45.100 -0.028 0.000 0.767 462 G HN 0.468 nan 8.290 nan 0.000 0.550 463 R N 0.176 120.642 120.500 -0.057 0.000 2.148 463 R HA 0.175 4.515 4.340 -0.000 0.000 0.223 463 R C 2.193 178.494 176.300 0.001 0.000 1.088 463 R CA 0.834 56.908 56.100 -0.043 0.000 0.985 463 R CB -0.578 29.639 30.300 -0.139 0.000 0.880 463 R HN 0.374 nan 8.270 nan 0.000 0.451 464 L N 1.793 122.993 121.223 -0.038 0.000 2.056 464 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 464 L C 2.864 179.723 176.870 -0.017 0.000 1.078 464 L CA 1.854 56.695 54.840 0.001 0.000 0.749 464 L CB -0.874 41.196 42.059 0.019 0.000 0.901 464 L HN 0.418 nan 8.230 nan 0.000 0.433 465 T N -1.659 112.886 114.554 -0.014 0.000 2.777 465 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 465 T C 1.866 176.483 174.700 -0.139 0.000 1.040 465 T CA 0.940 63.012 62.100 -0.046 0.000 1.141 465 T CB -0.558 68.277 68.868 -0.055 0.000 0.868 465 T HN 0.205 nan 8.240 nan 0.000 0.444 466 L N 1.083 122.244 121.223 -0.104 0.000 2.141 466 L HA 0.112 4.452 4.340 -0.000 0.000 0.209 466 L C 3.333 180.123 176.870 -0.133 0.000 1.094 466 L CA 0.926 55.712 54.840 -0.091 0.000 0.763 466 L CB -0.793 41.246 42.059 -0.033 0.000 0.908 466 L HN 0.384 nan 8.230 nan 0.000 0.437 467 A N 0.051 122.719 122.820 -0.253 0.000 1.883 467 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 467 A C 2.003 179.374 177.584 -0.355 0.000 1.186 467 A CA 2.157 53.801 52.037 -0.654 0.000 0.624 467 A CB -0.516 17.715 19.000 -1.281 0.000 0.822 467 A HN 0.350 nan 8.150 nan 0.000 0.444 468 D N -0.352 119.949 120.400 -0.165 0.000 2.183 468 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 468 D C 2.220 178.579 176.300 0.098 0.000 0.969 468 D CA 1.317 55.321 54.000 0.006 0.000 0.842 468 D CB -0.285 40.575 40.800 0.099 0.000 0.957 468 D HN 0.426 nan 8.370 nan 0.000 0.484 469 A N 0.624 123.488 122.820 0.073 0.000 1.930 469 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 469 A C 2.378 180.078 177.584 0.193 0.000 1.175 469 A CA 0.688 52.846 52.037 0.202 0.000 0.627 469 A CB -0.619 18.372 19.000 -0.014 0.000 0.815 469 A HN 0.175 nan 8.150 nan 0.000 0.443 470 L N -0.560 120.710 121.223 0.078 0.000 2.056 470 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 470 L C 2.527 179.439 176.870 0.069 0.000 1.078 470 L CA 1.037 55.911 54.840 0.057 0.000 0.749 470 L CB -0.679 41.357 42.059 -0.039 0.000 0.901 470 L HN 0.229 nan 8.230 nan 0.000 0.433 471 V N -0.692 119.275 119.914 0.089 0.000 2.282 471 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 471 V C 2.262 178.398 176.094 0.069 0.000 1.057 471 V CA 2.181 64.532 62.300 0.084 0.000 1.032 471 V CB -0.737 31.153 31.823 0.113 0.000 0.645 471 V HN 0.401 nan 8.190 nan 0.000 0.447 472 Y N 1.182 121.475 120.300 -0.012 0.000 2.128 472 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 472 Y C 2.410 178.277 175.900 -0.054 0.000 1.154 472 Y CA 1.921 59.987 58.100 -0.056 0.000 1.149 472 Y CB -0.570 37.835 38.460 -0.092 0.000 0.976 472 Y HN 0.156 nan 8.280 nan 0.000 0.505 473 A N 0.051 122.960 122.820 0.148 0.000 1.883 473 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 473 A C 2.200 179.751 177.584 -0.055 0.000 1.186 473 A CA 2.013 54.078 52.037 0.045 0.000 0.624 473 A CB -0.998 18.076 19.000 0.124 0.000 0.822 473 A HN 0.657 nan 8.150 nan 0.000 0.444 474 E N -0.169 120.014 120.200 -0.027 0.000 2.204 474 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 474 E C 1.763 178.309 176.600 -0.089 0.000 0.990 474 E CA 1.185 57.560 56.400 -0.041 0.000 0.821 474 E CB -0.087 29.597 29.700 -0.027 0.000 0.750 474 E HN 0.615 nan 8.360 nan 0.000 0.477 475 K N 0.021 120.336 120.400 -0.142 0.000 2.362 475 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 475 K C 1.784 178.256 176.600 -0.212 0.000 1.046 475 K CA 0.512 56.692 56.287 -0.179 0.000 0.952 475 K CB 0.071 32.431 32.500 -0.232 0.000 0.753 475 K HN 0.251 nan 8.250 nan 0.000 0.466 476 L N -0.039 121.034 121.223 -0.250 0.000 2.478 476 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 476 L C 0.866 177.650 176.870 -0.143 0.000 1.140 476 L CA 0.281 54.966 54.840 -0.259 0.000 0.842 476 L CB -0.463 41.345 42.059 -0.418 0.000 0.953 476 L HN 0.301 nan 8.230 nan 0.000 0.452 477 G N 1.577 110.318 108.800 -0.099 0.000 2.370 477 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.295 477 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.295 477 G C -0.011 174.868 174.900 -0.034 0.000 1.045 477 G CA 0.296 45.362 45.100 -0.056 0.000 1.199 477 G HN 0.245 nan 8.290 nan 0.000 0.513 478 V N -2.866 117.034 119.914 -0.022 0.000 3.093 478 V HA 0.728 4.848 4.120 -0.000 0.000 0.320 478 V C 1.050 177.115 176.094 -0.048 0.000 1.093 478 V CA -0.006 62.293 62.300 -0.001 0.000 1.016 478 V CB 1.761 33.620 31.823 0.060 0.000 1.096 478 V HN 0.118 nan 8.190 nan 0.000 0.452 479 D N -0.579 119.736 120.400 -0.141 0.000 2.183 479 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 479 D C -0.363 175.753 176.300 -0.307 0.000 0.962 479 D CA 1.921 55.716 54.000 -0.342 0.000 0.849 479 D CB 0.125 40.550 40.800 -0.625 0.000 0.978 479 D HN 0.628 nan 8.370 nan 0.000 0.488 480 Y N -0.164 120.216 120.300 0.134 0.000 2.442 480 Y HA 0.478 5.028 4.550 -0.000 0.000 0.344 480 Y C -0.012 175.996 175.900 0.181 0.000 0.976 480 Y CA -1.013 57.193 58.100 0.177 0.000 1.040 480 Y CB 1.639 40.262 38.460 0.273 0.000 1.228 480 Y HN -0.289 nan 8.280 nan 0.000 0.451 481 I N 3.540 124.331 120.570 0.368 0.000 2.406 481 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 481 I C -0.999 175.286 176.117 0.280 0.000 0.999 481 I CA -1.044 60.450 61.300 0.323 0.000 1.124 481 I CB 1.649 39.864 38.000 0.359 0.000 1.289 481 I HN 0.226 nan 8.210 nan 0.000 0.441 482 V N 4.625 124.639 119.914 0.166 0.000 2.483 482 V HA 0.306 4.426 4.120 -0.000 0.000 0.297 482 V C -0.721 175.430 176.094 0.096 0.000 1.027 482 V CA -0.613 61.692 62.300 0.008 0.000 0.855 482 V CB 1.887 33.588 31.823 -0.202 0.000 0.995 482 V HN 0.880 nan 8.190 nan 0.000 0.424 483 D N 3.803 124.293 120.400 0.150 0.000 2.272 483 D HA 0.708 5.347 4.640 -0.000 0.000 0.247 483 D C -0.575 175.816 176.300 0.152 0.000 0.990 483 D CA -0.630 53.488 54.000 0.196 0.000 0.931 483 D CB 2.564 43.553 40.800 0.316 0.000 1.195 483 D HN 0.518 nan 8.370 nan 0.000 0.477 484 I N 0.302 120.950 120.570 0.130 0.000 2.534 484 I HA 0.710 4.880 4.170 -0.000 0.000 0.288 484 I C -1.766 174.410 176.117 0.099 0.000 1.077 484 I CA -0.560 60.800 61.300 0.100 0.000 1.051 484 I CB 1.340 39.383 38.000 0.072 0.000 1.234 484 I HN 0.784 nan 8.210 nan 0.000 0.425 485 A N 3.419 126.302 122.820 0.105 0.000 2.547 485 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 485 A C -0.430 177.173 177.584 0.031 0.000 1.056 485 A CA -0.431 51.652 52.037 0.077 0.000 0.688 485 A CB 1.386 20.483 19.000 0.161 0.000 1.282 485 A HN 0.679 nan 8.150 nan 0.000 0.400 486 T N 1.101 115.608 114.554 -0.077 0.000 4.098 486 T HA 0.328 4.678 4.350 -0.000 0.000 0.291 486 T C 0.696 175.375 174.700 -0.035 0.000 1.440 486 T CA -0.049 61.975 62.100 -0.127 0.000 1.164 486 T CB -0.347 68.229 68.868 -0.487 0.000 1.313 486 T HN 0.504 nan 8.240 nan 0.000 0.951 487 L N 2.456 123.716 121.223 0.063 0.000 2.168 487 L HA 0.299 4.639 4.340 -0.000 0.000 0.203 487 L C 1.132 178.051 176.870 0.082 0.000 1.078 487 L CA 1.118 56.007 54.840 0.082 0.000 0.780 487 L CB 0.151 42.308 42.059 0.163 0.000 0.939 487 L HN 0.794 nan 8.230 nan 0.000 0.451 488 T N -4.540 110.083 114.554 0.115 0.000 2.881 488 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 488 T C 0.888 175.674 174.700 0.143 0.000 1.000 488 T CA -0.312 61.855 62.100 0.112 0.000 0.978 488 T CB 1.383 70.317 68.868 0.109 0.000 0.997 488 T HN 0.103 nan 8.240 nan 0.000 0.443 489 G N 1.265 110.147 108.800 0.137 0.000 2.470 489 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 489 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 489 G C 1.555 176.585 174.900 0.217 0.000 1.121 489 G CA 0.580 45.781 45.100 0.169 0.000 0.766 489 G HN 1.132 nan 8.290 nan 0.000 0.553 490 A N 0.769 123.705 122.820 0.193 0.000 2.019 490 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 490 A C 2.371 180.104 177.584 0.247 0.000 1.164 490 A CA 1.657 53.833 52.037 0.232 0.000 0.644 490 A CB -0.312 18.772 19.000 0.139 0.000 0.805 490 A HN 0.297 nan 8.150 nan 0.000 0.449 491 M N -0.359 119.361 119.600 0.200 0.000 2.144 491 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 491 M C 2.020 178.389 176.300 0.114 0.000 1.067 491 M CA 1.241 56.643 55.300 0.170 0.000 1.095 491 M CB -1.458 31.237 32.600 0.159 0.000 1.365 491 M HN 0.435 nan 8.290 nan 0.000 0.406 492 L N -1.814 119.460 121.223 0.084 0.000 2.127 492 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 492 L C 2.012 178.752 176.870 -0.216 0.000 1.089 492 L CA 1.327 56.113 54.840 -0.091 0.000 0.757 492 L CB -0.643 41.296 42.059 -0.200 0.000 0.899 492 L HN 0.247 nan 8.230 nan 0.000 0.434 493 Y N -1.424 118.884 120.300 0.013 0.000 2.500 493 Y HA -0.060 4.490 4.550 -0.000 0.000 0.270 493 Y C 2.629 178.529 175.900 0.001 0.000 1.134 493 Y CA 0.663 58.762 58.100 -0.001 0.000 1.293 493 Y CB 0.173 38.635 38.460 0.002 0.000 1.063 493 Y HN 0.222 nan 8.280 nan 0.000 0.534 494 S N -0.998 114.783 115.700 0.135 0.000 2.541 494 S HA 0.063 4.533 4.470 -0.000 0.000 0.219 494 S C 1.494 176.098 174.600 0.007 0.000 1.025 494 S CA 0.243 58.494 58.200 0.085 0.000 0.917 494 S CB -0.571 62.704 63.200 0.125 0.000 0.859 494 S HN 0.287 nan 8.310 nan 0.000 0.584 495 L N 1.329 122.561 121.223 0.015 0.000 2.463 495 L HA 0.409 4.749 4.340 -0.000 0.000 0.219 495 L C 1.597 178.436 176.870 -0.052 0.000 1.088 495 L CA 0.415 55.232 54.840 -0.038 0.000 0.849 495 L CB -0.617 41.465 42.059 0.038 0.000 1.012 495 L HN 0.768 nan 8.230 nan 0.000 0.468 496 G N 0.798 109.582 108.800 -0.026 0.000 2.508 496 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 496 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 496 G C 0.525 175.434 174.900 0.015 0.000 1.287 496 G CA 0.094 45.166 45.100 -0.047 0.000 0.916 496 G HN 0.172 nan 8.290 nan 0.000 0.574 497 T N -2.716 111.859 114.554 0.035 0.000 3.060 497 T HA 0.433 4.783 4.350 -0.000 0.000 0.249 497 T C 2.098 176.862 174.700 0.108 0.000 1.079 497 T CA 1.724 63.889 62.100 0.109 0.000 1.013 497 T CB 0.379 69.348 68.868 0.168 0.000 0.975 497 T HN 0.668 nan 8.240 nan 0.000 0.518 498 S N -0.218 115.552 115.700 0.117 0.000 2.441 498 S HA 0.293 4.763 4.470 -0.000 0.000 0.224 498 S C -0.117 174.699 174.600 0.361 0.000 1.043 498 S CA -0.127 58.209 58.200 0.227 0.000 0.948 498 S CB -0.102 63.242 63.200 0.239 0.000 0.810 498 S HN 0.629 nan 8.310 nan 0.000 0.504 499 Y N 0.995 121.300 120.300 0.009 0.000 2.364 499 Y HA 0.612 5.162 4.550 -0.000 0.000 0.340 499 Y C 0.295 176.181 175.900 -0.025 0.000 0.975 499 Y CA -1.290 56.836 58.100 0.044 0.000 1.089 499 Y CB 1.149 39.642 38.460 0.055 0.000 1.192 499 Y HN 0.137 nan 8.280 nan 0.000 0.454 500 A N 2.331 125.172 122.820 0.036 0.000 2.332 500 A HA 0.616 4.936 4.320 -0.000 0.000 0.258 500 A C 0.402 178.038 177.584 0.087 0.000 1.087 500 A CA 0.060 52.077 52.037 -0.033 0.000 0.802 500 A CB 0.113 19.043 19.000 -0.115 0.000 1.042 500 A HN 0.851 nan 8.150 nan 0.000 0.489 501 G N -1.140 107.691 108.800 0.053 0.000 2.389 501 G HA2 0.524 4.484 3.960 -0.000 0.000 0.317 501 G HA3 0.524 4.484 3.960 -0.000 0.000 0.317 501 G C -0.990 173.841 174.900 -0.114 0.000 1.137 501 G CA -0.241 44.845 45.100 -0.024 0.000 0.870 501 G HN 1.330 nan 8.290 nan 0.000 0.496 502 V N 2.409 122.179 119.914 -0.240 0.000 2.588 502 V HA 0.814 4.934 4.120 -0.000 0.000 0.304 502 V C -1.349 174.597 176.094 -0.246 0.000 1.042 502 V CA -0.961 61.222 62.300 -0.196 0.000 0.877 502 V CB 1.088 32.803 31.823 -0.181 0.000 0.996 502 V HN 0.570 nan 8.190 nan 0.000 0.425 503 F N 4.425 124.345 119.950 -0.050 0.000 2.561 503 F HA 0.985 5.512 4.527 -0.000 0.000 0.321 503 F C 0.735 176.420 175.800 -0.191 0.000 1.065 503 F CA -0.059 57.975 58.000 0.056 0.000 0.934 503 F CB 2.560 41.642 39.000 0.137 0.000 1.215 503 F HN 0.779 nan 8.300 nan 0.000 0.471 504 G N 0.499 109.364 108.800 0.108 0.000 2.550 504 G HA2 0.272 4.232 3.960 -0.000 0.000 0.293 504 G HA3 0.272 4.232 3.960 -0.000 0.000 0.293 504 G C -1.200 173.783 174.900 0.138 0.000 1.402 504 G CA -0.877 44.127 45.100 -0.160 0.000 0.784 504 G HN 0.598 nan 8.290 nan 0.000 0.482 505 N N -0.567 118.266 118.700 0.221 0.000 2.203 505 N HA 0.103 4.843 4.740 -0.000 0.000 0.207 505 N C -0.066 175.553 175.510 0.181 0.000 1.130 505 N CA -0.300 52.930 53.050 0.300 0.000 0.861 505 N CB 0.648 39.401 38.487 0.443 0.000 1.005 505 N HN 0.449 nan 8.380 nan 0.000 0.507 506 N N 0.443 119.198 118.700 0.092 0.000 2.572 506 N HA 0.032 4.772 4.740 -0.000 0.000 0.287 506 N C -0.524 174.940 175.510 -0.076 0.000 1.136 506 N CA -0.079 52.999 53.050 0.046 0.000 0.900 506 N CB 1.756 40.296 38.487 0.088 0.000 1.484 506 N HN 0.082 nan 8.380 nan 0.000 0.526 507 E N 1.896 122.049 120.200 -0.078 0.000 2.106 507 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 507 E C 0.807 177.257 176.600 -0.249 0.000 0.984 507 E CA 1.298 57.562 56.400 -0.226 0.000 0.806 507 E CB 0.366 30.009 29.700 -0.095 0.000 0.750 507 E HN 0.593 nan 8.360 nan 0.000 0.458 508 E N 0.253 120.379 120.200 -0.123 0.000 2.070 508 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 508 E C 1.901 178.407 176.600 -0.155 0.000 1.004 508 E CA 1.067 57.410 56.400 -0.097 0.000 0.805 508 E CB -0.188 29.509 29.700 -0.004 0.000 0.744 508 E HN 0.190 nan 8.360 nan 0.000 0.451 509 L N 0.139 121.260 121.223 -0.170 0.000 2.056 509 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 509 L C 1.966 178.629 176.870 -0.345 0.000 1.078 509 L CA 1.517 56.191 54.840 -0.278 0.000 0.749 509 L CB -0.332 41.592 42.059 -0.225 0.000 0.901 509 L HN 0.209 nan 8.230 nan 0.000 0.433 510 I N -0.102 120.220 120.570 -0.413 0.000 2.226 510 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 510 I C 2.148 177.962 176.117 -0.505 0.000 1.100 510 I CA 1.065 62.023 61.300 -0.572 0.000 1.374 510 I CB -0.582 36.839 38.000 -0.964 0.000 1.057 510 I HN 0.352 nan 8.210 nan 0.000 0.413 511 N N 1.073 119.511 118.700 -0.436 0.000 2.104 511 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 511 N C 1.789 177.177 175.510 -0.204 0.000 1.024 511 N CA 1.316 54.181 53.050 -0.309 0.000 0.853 511 N CB -0.189 38.158 38.487 -0.233 0.000 1.008 511 N HN 0.371 nan 8.380 nan 0.000 0.424 512 K N 0.440 120.740 120.400 -0.166 0.000 2.057 512 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 512 K C 1.921 178.505 176.600 -0.027 0.000 1.049 512 K CA 0.716 56.970 56.287 -0.056 0.000 0.931 512 K CB 0.010 32.520 32.500 0.016 0.000 0.714 512 K HN 0.109 nan 8.250 nan 0.000 0.440 513 I N 1.364 121.824 120.570 -0.183 0.000 2.226 513 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 513 I C 2.210 178.226 176.117 -0.168 0.000 1.100 513 I CA 1.468 62.622 61.300 -0.243 0.000 1.374 513 I CB -0.987 36.780 38.000 -0.387 0.000 1.057 513 I HN 0.199 nan 8.210 nan 0.000 0.413 514 L N 0.105 121.211 121.223 -0.196 0.000 2.017 514 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 514 L C 2.677 179.485 176.870 -0.103 0.000 1.073 514 L CA 1.425 56.168 54.840 -0.161 0.000 0.745 514 L CB -0.719 41.218 42.059 -0.202 0.000 0.894 514 L HN 0.255 nan 8.230 nan 0.000 0.432 515 Q N 0.251 120.000 119.800 -0.085 0.000 2.124 515 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 515 Q C 2.158 178.146 176.000 -0.019 0.000 0.977 515 Q CA 2.169 57.945 55.803 -0.045 0.000 0.850 515 Q CB -0.137 28.580 28.738 -0.036 0.000 0.901 515 Q HN 0.366 nan 8.270 nan 0.000 0.429 516 S N -0.511 115.189 115.700 -0.001 0.000 2.402 516 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 516 S C 1.898 176.490 174.600 -0.013 0.000 1.021 516 S CA 0.887 59.104 58.200 0.028 0.000 0.974 516 S CB -0.444 62.808 63.200 0.087 0.000 0.800 516 S HN 0.502 nan 8.310 nan 0.000 0.484 517 S N 1.707 117.377 115.700 -0.050 0.000 2.355 517 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 517 S C 2.264 176.820 174.600 -0.072 0.000 1.031 517 S CA 1.821 59.976 58.200 -0.075 0.000 0.993 517 S CB -0.568 62.582 63.200 -0.084 0.000 0.859 517 S HN 0.612 nan 8.310 nan 0.000 0.453 518 K N 0.601 120.968 120.400 -0.055 0.000 2.009 518 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 518 K C 2.272 178.853 176.600 -0.032 0.000 1.049 518 K CA 2.369 58.630 56.287 -0.044 0.000 0.929 518 K CB -2.235 30.248 32.500 -0.028 0.000 0.714 518 K HN 0.826 nan 8.250 nan 0.000 0.440 519 T N -1.274 113.277 114.554 -0.006 0.000 3.023 519 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 519 T C 2.203 176.936 174.700 0.055 0.000 1.093 519 T CA 1.592 63.707 62.100 0.025 0.000 1.129 519 T CB -0.292 68.600 68.868 0.040 0.000 0.899 519 T HN 0.582 nan 8.240 nan 0.000 0.491 520 S N 1.779 117.503 115.700 0.040 0.000 2.461 520 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 520 S C 1.144 175.769 174.600 0.041 0.000 1.005 520 S CA 0.297 58.542 58.200 0.075 0.000 0.942 520 S CB -0.685 62.515 63.200 0.001 0.000 0.776 520 S HN 0.550 nan 8.310 nan 0.000 0.514 521 N N 1.551 120.198 118.700 -0.089 0.000 2.714 521 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 521 N C -1.212 174.165 175.510 -0.222 0.000 1.117 521 N CA 1.044 53.925 53.050 -0.283 0.000 0.719 521 N CB -1.281 36.770 38.487 -0.727 0.000 1.081 521 N HN 0.729 nan 8.380 nan 0.000 0.557 522 E N 1.112 121.218 120.200 -0.156 0.000 2.063 522 E HA 0.224 4.574 4.350 -0.000 0.000 0.265 522 E C -2.302 174.237 176.600 -0.102 0.000 0.919 522 E CA -1.548 54.726 56.400 -0.209 0.000 0.756 522 E CB 1.156 30.497 29.700 -0.599 0.000 1.120 522 E HN 0.141 nan 8.360 nan 0.000 0.414 523 P HA 0.063 nan 4.420 nan 0.000 0.271 523 P C -0.443 176.758 177.300 -0.165 0.000 1.216 523 P CA -0.067 62.833 63.100 -0.334 0.000 0.771 523 P CB 1.161 32.333 31.700 -0.879 0.000 0.864 524 V N 4.214 124.042 119.914 -0.143 0.000 2.841 524 V HA 0.455 4.575 4.120 -0.000 0.000 0.310 524 V C -0.816 175.396 176.094 0.197 0.000 1.090 524 V CA -0.585 61.748 62.300 0.055 0.000 0.930 524 V CB 3.052 34.895 31.823 0.032 0.000 1.014 524 V HN 0.670 nan 8.190 nan 0.000 0.425 525 W N 3.725 125.062 121.300 0.062 0.000 2.785 525 W HA 0.411 5.071 4.660 -0.000 0.000 0.333 525 W C -1.378 175.180 176.519 0.065 0.000 1.062 525 W CA -0.826 56.589 57.345 0.117 0.000 1.233 525 W CB 2.028 31.608 29.460 0.199 0.000 1.413 525 W HN 0.749 nan 8.180 nan 0.000 0.489 526 W N 7.421 128.444 121.300 -0.463 0.000 2.303 526 W HA 0.445 5.105 4.660 -0.000 0.000 0.318 526 W C -1.334 175.016 176.519 -0.281 0.000 1.362 526 W CA -0.534 56.579 57.345 -0.387 0.000 1.234 526 W CB 0.090 29.302 29.460 -0.415 0.000 1.248 526 W HN 0.184 nan 8.180 nan 0.000 0.546 527 L N 9.095 130.185 121.223 -0.221 0.000 2.341 527 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 527 L C -1.781 174.891 176.870 -0.330 0.000 1.009 527 L CA -2.256 52.333 54.840 -0.418 0.000 0.819 527 L CB 2.450 44.118 42.059 -0.652 0.000 1.323 527 L HN 0.274 nan 8.230 nan 0.000 0.425 528 P HA 0.282 nan 4.420 nan 0.000 0.284 528 P C -0.922 176.563 177.300 0.308 0.000 1.258 528 P CA -0.319 62.770 63.100 -0.018 0.000 0.824 528 P CB 1.394 33.029 31.700 -0.108 0.000 1.038 529 I N 3.491 124.236 120.570 0.293 0.000 2.287 529 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 529 I C 0.558 176.750 176.117 0.125 0.000 1.069 529 I CA -0.596 60.878 61.300 0.290 0.000 1.237 529 I CB 0.298 38.495 38.000 0.330 0.000 1.418 529 I HN 0.125 nan 8.210 nan 0.000 0.481 530 I N 6.592 127.185 120.570 0.038 0.000 2.301 530 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 530 I C 1.150 177.131 176.117 -0.227 0.000 1.046 530 I CA -0.158 61.020 61.300 -0.203 0.000 1.282 530 I CB 0.617 38.299 38.000 -0.530 0.000 1.409 530 I HN 0.537 nan 8.210 nan 0.000 0.484 531 N N 4.044 122.667 118.700 -0.128 0.000 2.457 531 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 531 N C 1.558 177.025 175.510 -0.072 0.000 1.050 531 N CA 0.641 53.660 53.050 -0.052 0.000 0.906 531 N CB 0.115 38.595 38.487 -0.013 0.000 0.968 531 N HN 0.585 nan 8.380 nan 0.000 0.445 532 E N -0.105 119.993 120.200 -0.170 0.000 2.265 532 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 532 E C 0.794 177.414 176.600 0.033 0.000 0.996 532 E CA 0.881 57.219 56.400 -0.102 0.000 0.832 532 E CB -0.011 29.606 29.700 -0.137 0.000 0.756 532 E HN 0.570 nan 8.360 nan 0.000 0.491 533 Y N -1.071 119.260 120.300 0.051 0.000 2.544 533 Y HA 0.000 4.550 4.550 -0.000 0.000 0.286 533 Y C 2.289 178.221 175.900 0.054 0.000 1.141 533 Y CA -0.081 58.050 58.100 0.052 0.000 1.299 533 Y CB 0.127 38.623 38.460 0.061 0.000 1.030 533 Y HN -0.024 nan 8.280 nan 0.000 0.543 534 R N 1.984 122.584 120.500 0.166 0.000 2.103 534 R HA -0.195 4.144 4.340 -0.000 0.000 0.242 534 R C 2.195 178.555 176.300 0.101 0.000 1.142 534 R CA 1.675 57.847 56.100 0.120 0.000 0.960 534 R CB -0.857 29.485 30.300 0.070 0.000 0.858 534 R HN 0.243 nan 8.270 nan 0.000 0.439 535 A N -0.481 122.391 122.820 0.088 0.000 2.076 535 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 535 A C 2.089 179.716 177.584 0.071 0.000 1.160 535 A CA 2.010 54.086 52.037 0.066 0.000 0.653 535 A CB -1.191 17.842 19.000 0.055 0.000 0.801 535 A HN 0.668 nan 8.150 nan 0.000 0.455 536 T N -2.300 112.309 114.554 0.093 0.000 3.072 536 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 536 T C 1.280 176.025 174.700 0.076 0.000 1.127 536 T CA 1.097 63.241 62.100 0.074 0.000 1.107 536 T CB -0.415 68.492 68.868 0.065 0.000 0.910 536 T HN 0.343 nan 8.240 nan 0.000 0.513 537 L N 0.613 121.895 121.223 0.098 0.000 2.611 537 L HA 0.309 4.649 4.340 -0.000 0.000 0.229 537 L C 0.205 177.131 176.870 0.094 0.000 1.137 537 L CA -0.450 54.461 54.840 0.117 0.000 0.901 537 L CB -0.397 41.767 42.059 0.174 0.000 1.098 537 L HN 0.090 nan 8.230 nan 0.000 0.456 538 N N 1.292 120.030 118.700 0.064 0.000 2.400 538 N HA -0.016 4.724 4.740 -0.000 0.000 0.267 538 N C 0.100 175.632 175.510 0.037 0.000 1.208 538 N CA 0.289 53.363 53.050 0.041 0.000 0.951 538 N CB 0.736 39.237 38.487 0.024 0.000 1.227 538 N HN -0.021 nan 8.380 nan 0.000 0.488 539 S N 1.470 117.199 115.700 0.048 0.000 2.565 539 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 539 S C 1.408 176.006 174.600 -0.003 0.000 1.326 539 S CA -0.544 57.689 58.200 0.054 0.000 1.045 539 S CB 0.935 64.192 63.200 0.096 0.000 0.918 539 S HN 0.483 nan 8.310 nan 0.000 0.505 540 K N 3.602 123.980 120.400 -0.036 0.000 2.097 540 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 540 K C 0.752 177.092 176.600 -0.433 0.000 1.049 540 K CA 1.989 58.128 56.287 -0.246 0.000 0.933 540 K CB -0.321 31.996 32.500 -0.304 0.000 0.717 540 K HN 0.808 nan 8.250 nan 0.000 0.442 541 Y N -1.285 119.029 120.300 0.022 0.000 2.607 541 Y HA 0.456 5.006 4.550 -0.000 0.000 0.276 541 Y C 0.831 176.747 175.900 0.028 0.000 1.117 541 Y CA 0.044 58.157 58.100 0.022 0.000 1.273 541 Y CB 0.174 38.646 38.460 0.020 0.000 1.282 541 Y HN 0.027 nan 8.280 nan 0.000 0.514 542 A N -0.021 122.906 122.820 0.177 0.000 2.261 542 A HA 0.292 4.612 4.320 -0.000 0.000 0.323 542 A C 0.551 178.186 177.584 0.085 0.000 1.107 542 A CA -0.255 51.859 52.037 0.129 0.000 0.883 542 A CB 0.282 19.366 19.000 0.140 0.000 1.251 542 A HN 0.198 nan 8.150 nan 0.000 0.502 543 D N -0.622 119.820 120.400 0.071 0.000 2.182 543 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 543 D C 0.324 176.652 176.300 0.047 0.000 0.986 543 D CA 1.817 55.840 54.000 0.038 0.000 0.847 543 D CB 0.068 40.877 40.800 0.015 0.000 0.942 543 D HN 0.425 nan 8.370 nan 0.000 0.467 544 I N -0.404 120.225 120.570 0.099 0.000 2.908 544 I HA 0.114 4.284 4.170 -0.000 0.000 0.300 544 I C -1.434 174.809 176.117 0.209 0.000 1.385 544 I CA -0.770 60.612 61.300 0.137 0.000 1.004 544 I CB 2.035 40.105 38.000 0.117 0.000 1.309 544 I HN -0.335 nan 8.210 nan 0.000 0.449 545 N N 4.911 123.733 118.700 0.204 0.000 2.529 545 N HA 0.142 4.882 4.740 -0.000 0.000 0.278 545 N C 0.311 175.972 175.510 0.251 0.000 1.146 545 N CA -0.178 52.984 53.050 0.187 0.000 0.980 545 N CB 1.681 40.240 38.487 0.119 0.000 1.124 545 N HN 0.655 nan 8.380 nan 0.000 0.458 546 Q N 2.030 121.882 119.800 0.087 0.000 2.083 546 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 546 Q C 0.210 176.059 176.000 -0.251 0.000 0.969 546 Q CA 1.145 56.790 55.803 -0.264 0.000 0.838 546 Q CB 0.174 28.785 28.738 -0.211 0.000 0.900 546 Q HN 0.745 nan 8.270 nan 0.000 0.436 547 I N -2.661 117.859 120.570 -0.082 0.000 2.892 547 I HA 0.491 4.661 4.170 -0.000 0.000 0.306 547 I C -0.369 175.747 176.117 -0.000 0.000 1.078 547 I CA -1.237 60.028 61.300 -0.058 0.000 1.032 547 I CB 2.069 40.029 38.000 -0.067 0.000 1.229 547 I HN -0.189 nan 8.210 nan 0.000 0.435 548 S N 1.386 117.086 115.700 0.001 0.000 2.584 548 S HA 0.280 4.750 4.470 -0.000 0.000 0.273 548 S C 1.094 175.687 174.600 -0.011 0.000 1.311 548 S CA 0.090 58.294 58.200 0.006 0.000 1.034 548 S CB 1.103 64.300 63.200 -0.005 0.000 0.939 548 S HN 0.906 nan 8.310 nan 0.000 0.513 549 S N 2.893 118.590 115.700 -0.006 0.000 2.404 549 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 549 S C 1.882 176.466 174.600 -0.026 0.000 1.040 549 S CA 0.922 59.114 58.200 -0.013 0.000 0.957 549 S CB -0.820 62.378 63.200 -0.003 0.000 0.826 549 S HN 0.845 nan 8.310 nan 0.000 0.491 550 S N 1.307 116.989 115.700 -0.029 0.000 2.371 550 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 550 S C 0.705 175.257 174.600 -0.080 0.000 1.040 550 S CA 0.143 58.317 58.200 -0.043 0.000 0.958 550 S CB -1.063 62.120 63.200 -0.029 0.000 0.860 550 S HN 0.287 nan 8.310 nan 0.000 0.487 551 V N 3.984 123.831 119.914 -0.112 0.000 2.493 551 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 551 V C 1.107 177.103 176.094 -0.163 0.000 1.016 551 V CA 0.142 62.315 62.300 -0.212 0.000 1.097 551 V CB 0.617 32.231 31.823 -0.348 0.000 0.947 551 V HN 0.436 nan 8.190 nan 0.000 0.479 552 K N 3.768 124.073 120.400 -0.158 0.000 2.400 552 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 552 K C 1.117 177.660 176.600 -0.094 0.000 1.033 552 K CA 0.587 56.808 56.287 -0.110 0.000 1.021 552 K CB 0.256 32.696 32.500 -0.100 0.000 0.808 552 K HN 0.697 nan 8.250 nan 0.000 0.505 553 A N 2.555 125.294 122.820 -0.136 0.000 3.026 553 A HA 0.070 4.390 4.320 -0.000 0.000 0.272 553 A C 1.429 179.013 177.584 -0.000 0.000 1.782 553 A CA -0.031 51.976 52.037 -0.049 0.000 1.451 553 A CB -0.552 18.417 19.000 -0.051 0.000 1.081 553 A HN 0.275 nan 8.150 nan 0.000 0.611 554 S N 0.267 115.975 115.700 0.012 0.000 2.428 554 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 554 S C 1.747 176.370 174.600 0.038 0.000 1.014 554 S CA 1.332 59.541 58.200 0.016 0.000 0.957 554 S CB -0.274 62.928 63.200 0.004 0.000 0.784 554 S HN 0.556 nan 8.310 nan 0.000 0.499 555 S N 2.087 117.836 115.700 0.082 0.000 2.402 555 S HA 0.145 4.615 4.470 -0.000 0.000 0.229 555 S C 1.731 176.242 174.600 -0.149 0.000 1.021 555 S CA 1.158 59.389 58.200 0.051 0.000 0.974 555 S CB -0.458 62.896 63.200 0.256 0.000 0.800 555 S HN 0.527 nan 8.310 nan 0.000 0.484 556 I N 1.029 121.625 120.570 0.044 0.000 2.277 556 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 556 I C 2.183 178.362 176.117 0.104 0.000 1.094 556 I CA 0.723 62.082 61.300 0.099 0.000 1.393 556 I CB -0.615 37.607 38.000 0.371 0.000 1.078 556 I HN 0.132 nan 8.210 nan 0.000 0.417 557 V N 1.590 121.576 119.914 0.121 0.000 2.252 557 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 557 V C 2.828 178.988 176.094 0.109 0.000 1.056 557 V CA 2.251 64.623 62.300 0.120 0.000 1.022 557 V CB -1.208 30.653 31.823 0.063 0.000 0.641 557 V HN 0.516 nan 8.190 nan 0.000 0.445 558 A N -0.261 122.584 122.820 0.041 0.000 1.908 558 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 558 A C 2.460 180.085 177.584 0.069 0.000 1.181 558 A CA 2.417 54.476 52.037 0.037 0.000 0.627 558 A CB -0.799 18.192 19.000 -0.014 0.000 0.818 558 A HN 0.541 nan 8.150 nan 0.000 0.445 559 S N -0.265 115.417 115.700 -0.030 0.000 2.399 559 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 559 S C 1.756 176.504 174.600 0.247 0.000 1.022 559 S CA 1.404 59.650 58.200 0.077 0.000 0.983 559 S CB -0.399 62.723 63.200 -0.131 0.000 0.803 559 S HN 0.501 nan 8.310 nan 0.000 0.480 560 L N -0.260 121.082 121.223 0.200 0.000 2.156 560 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 560 L C 2.144 179.121 176.870 0.178 0.000 1.095 560 L CA 1.016 55.973 54.840 0.196 0.000 0.770 560 L CB -0.354 41.819 42.059 0.191 0.000 0.914 560 L HN 0.277 nan 8.230 nan 0.000 0.439 561 F N 0.471 120.472 119.950 0.086 0.000 2.113 561 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 561 F C 2.183 178.090 175.800 0.178 0.000 1.103 561 F CA 1.522 59.596 58.000 0.123 0.000 1.248 561 F CB -0.088 38.976 39.000 0.108 0.000 0.999 561 F HN -0.142 nan 8.300 nan 0.000 0.475 562 L N 0.387 121.755 121.223 0.241 0.000 2.079 562 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 562 L C 2.515 179.219 176.870 -0.277 0.000 1.081 562 L CA 1.727 56.596 54.840 0.048 0.000 0.752 562 L CB -0.771 41.344 42.059 0.094 0.000 0.896 562 L HN 0.137 nan 8.230 nan 0.000 0.433 563 K N 0.102 120.333 120.400 -0.281 0.000 2.211 563 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 563 K C 1.803 178.176 176.600 -0.378 0.000 1.047 563 K CA 1.057 57.071 56.287 -0.456 0.000 0.935 563 K CB 0.120 32.619 32.500 -0.002 0.000 0.728 563 K HN 0.279 nan 8.250 nan 0.000 0.452 564 E N -0.367 119.608 120.200 -0.374 0.000 2.409 564 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 564 E C 0.829 176.911 176.600 -0.864 0.000 1.024 564 E CA 0.868 56.905 56.400 -0.604 0.000 0.861 564 E CB 0.022 29.242 29.700 -0.799 0.000 0.788 564 E HN 0.389 nan 8.360 nan 0.000 0.521 565 F N -0.121 119.590 119.950 -0.398 0.000 2.653 565 F HA 0.121 4.648 4.527 -0.000 0.000 0.304 565 F C 0.435 176.047 175.800 -0.312 0.000 1.092 565 F CA -0.159 57.650 58.000 -0.320 0.000 1.279 565 F CB 0.802 39.625 39.000 -0.295 0.000 1.044 565 F HN -0.308 nan 8.300 nan 0.000 0.564 566 V N 0.839 120.579 119.914 -0.291 0.000 2.444 566 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 566 V C 0.262 176.255 176.094 -0.168 0.000 1.022 566 V CA -0.618 61.539 62.300 -0.237 0.000 0.850 566 V CB 1.835 33.445 31.823 -0.354 0.000 0.992 566 V HN 0.017 nan 8.190 nan 0.000 0.426 567 Q N 2.001 121.739 119.800 -0.104 0.000 2.304 567 Q HA 0.223 4.563 4.340 -0.000 0.000 0.204 567 Q C 0.821 176.799 176.000 -0.037 0.000 0.936 567 Q CA 0.783 56.536 55.803 -0.083 0.000 0.878 567 Q CB 0.366 29.057 28.738 -0.078 0.000 0.983 567 Q HN 0.740 nan 8.270 nan 0.000 0.516 568 N N 0.008 118.699 118.700 -0.015 0.000 2.471 568 N HA 0.105 4.845 4.740 -0.000 0.000 0.270 568 N C -1.292 174.238 175.510 0.032 0.000 1.490 568 N CA 0.207 53.261 53.050 0.008 0.000 0.850 568 N CB 1.196 39.679 38.487 -0.006 0.000 1.411 568 N HN -0.056 nan 8.380 nan 0.000 0.488 569 T N 0.003 114.594 114.554 0.062 0.000 2.916 569 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 569 T C -0.305 174.508 174.700 0.189 0.000 1.031 569 T CA -0.462 61.698 62.100 0.101 0.000 0.993 569 T CB 2.161 71.083 68.868 0.089 0.000 1.045 569 T HN 0.198 nan 8.240 nan 0.000 0.454 570 A N 2.554 125.503 122.820 0.214 0.000 2.548 570 A HA 0.419 4.738 4.320 -0.000 0.000 0.247 570 A C -0.711 177.100 177.584 0.378 0.000 1.067 570 A CA 0.069 52.280 52.037 0.290 0.000 0.757 570 A CB -0.375 18.836 19.000 0.352 0.000 0.996 570 A HN 0.836 nan 8.150 nan 0.000 0.504 571 W N 2.440 123.811 121.300 0.119 0.000 3.129 571 W HA 0.611 5.271 4.660 -0.000 0.000 0.333 571 W C -0.662 175.904 176.519 0.078 0.000 1.141 571 W CA 0.004 57.412 57.345 0.104 0.000 1.224 571 W CB 1.347 30.868 29.460 0.101 0.000 1.393 571 W HN 0.947 nan 8.180 nan 0.000 0.499 572 A N 3.664 126.043 122.820 -0.735 0.000 2.454 572 A HA 0.683 5.003 4.320 -0.000 0.000 0.302 572 A C -2.161 174.899 177.584 -0.872 0.000 1.079 572 A CA -0.654 50.854 52.037 -0.882 0.000 0.731 572 A CB 1.574 20.277 19.000 -0.494 0.000 1.299 572 A HN 0.938 nan 8.150 nan 0.000 0.413 573 H N 0.454 119.102 119.070 -0.703 0.000 2.589 573 H HA 0.704 5.260 4.556 -0.000 0.000 0.351 573 H C -1.707 173.622 175.328 0.001 0.000 1.074 573 H CA -0.833 55.069 56.048 -0.243 0.000 1.203 573 H CB 0.877 30.580 29.762 -0.099 0.000 1.558 573 H HN 0.452 nan 8.280 nan 0.000 0.522 574 I N 4.630 125.049 120.570 -0.251 0.000 2.390 574 I HA 0.153 4.323 4.170 -0.000 0.000 0.283 574 I C -0.415 175.574 176.117 -0.214 0.000 1.016 574 I CA -0.659 60.518 61.300 -0.205 0.000 1.151 574 I CB 1.110 39.073 38.000 -0.061 0.000 1.293 574 I HN 0.583 nan 8.210 nan 0.000 0.458 575 D N 7.464 127.734 120.400 -0.216 0.000 2.316 575 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 575 D C 0.559 176.863 176.300 0.007 0.000 1.171 575 D CA -0.185 53.791 54.000 -0.039 0.000 0.856 575 D CB 1.162 42.033 40.800 0.120 0.000 1.090 575 D HN 0.576 nan 8.370 nan 0.000 0.476 576 I N 0.913 121.482 120.570 -0.002 0.000 3.927 576 I HA 0.366 4.536 4.170 -0.000 0.000 0.332 576 I C 1.494 177.616 176.117 0.009 0.000 1.485 576 I CA -0.600 60.658 61.300 -0.069 0.000 1.131 576 I CB 0.653 38.609 38.000 -0.075 0.000 1.092 576 I HN 0.209 nan 8.210 nan 0.000 0.410 577 A N 2.001 124.869 122.820 0.079 0.000 1.908 577 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 577 A C 2.293 180.042 177.584 0.275 0.000 1.181 577 A CA 2.083 54.237 52.037 0.194 0.000 0.627 577 A CB -1.252 17.861 19.000 0.188 0.000 0.818 577 A HN 0.562 nan 8.150 nan 0.000 0.445 578 G N -1.709 107.192 108.800 0.169 0.000 2.448 578 G HA2 0.062 4.022 3.960 -0.000 0.000 0.218 578 G HA3 0.062 4.022 3.960 -0.000 0.000 0.218 578 G C 1.384 176.390 174.900 0.176 0.000 1.135 578 G CA 1.100 46.306 45.100 0.176 0.000 0.784 578 G HN 0.372 nan 8.290 nan 0.000 0.543 579 V N -0.103 119.826 119.914 0.026 0.000 3.431 579 V HA 0.053 4.173 4.120 -0.000 0.000 0.253 579 V C 2.815 178.871 176.094 -0.063 0.000 1.184 579 V CA 1.597 63.809 62.300 -0.147 0.000 1.104 579 V CB 0.660 32.093 31.823 -0.650 0.000 0.799 579 V HN 0.428 nan 8.190 nan 0.000 0.462 580 S N -0.631 115.122 115.700 0.088 0.000 2.368 580 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 580 S C 0.655 175.412 174.600 0.261 0.000 1.029 580 S CA 0.607 58.934 58.200 0.212 0.000 0.988 580 S CB -0.160 63.221 63.200 0.302 0.000 0.838 580 S HN 0.659 nan 8.310 nan 0.000 0.462 581 W N 2.835 124.114 121.300 -0.035 0.000 2.433 581 W HA 0.423 5.083 4.660 0.000 0.000 0.315 581 W C -0.574 175.670 176.519 -0.458 0.000 1.087 581 W CA -0.922 56.221 57.345 -0.337 0.000 1.205 581 W CB 0.786 29.764 29.460 -0.803 0.000 1.288 581 W HN 0.143 nan 8.180 nan 0.000 0.504 582 N N 5.630 123.843 118.700 -0.812 0.000 2.555 582 N HA 0.029 4.769 4.740 -0.000 0.000 0.244 582 N C 0.665 175.896 175.510 -0.465 0.000 1.114 582 N CA 0.009 52.784 53.050 -0.457 0.000 0.963 582 N CB -0.239 38.060 38.487 -0.312 0.000 1.276 582 N HN 0.307 nan 8.380 nan 0.000 0.510 583 F N 2.378 122.336 119.950 0.014 0.000 2.126 583 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 583 F C 2.540 178.391 175.800 0.084 0.000 1.096 583 F CA 2.041 60.148 58.000 0.178 0.000 1.255 583 F CB -0.417 38.678 39.000 0.159 0.000 0.997 583 F HN 0.494 nan 8.300 nan 0.000 0.479 584 K N 0.311 120.836 120.400 0.208 0.000 2.057 584 K HA 0.174 4.494 4.320 -0.000 0.000 0.206 584 K C 2.030 178.664 176.600 0.057 0.000 1.050 584 K CA 1.289 57.649 56.287 0.121 0.000 0.935 584 K CB -1.550 31.007 32.500 0.095 0.000 0.715 584 K HN 0.332 nan 8.250 nan 0.000 0.439 585 A N -0.040 122.776 122.820 -0.008 0.000 2.251 585 A HA 0.290 4.610 4.320 -0.000 0.000 0.209 585 A C 0.894 178.428 177.584 -0.083 0.000 1.187 585 A CA 0.669 52.681 52.037 -0.043 0.000 0.823 585 A CB -0.122 18.845 19.000 -0.056 0.000 0.846 585 A HN 0.582 nan 8.150 nan 0.000 0.486 586 R N -0.894 119.555 120.500 -0.086 0.000 3.336 586 R HA -0.192 4.148 4.340 -0.000 0.000 0.260 586 R C -0.423 175.737 176.300 -0.234 0.000 1.032 586 R CA 1.430 57.532 56.100 0.002 0.000 0.693 586 R CB -2.249 28.123 30.300 0.121 0.000 1.134 586 R HN 0.844 nan 8.270 nan 0.000 0.433 587 K N -2.844 117.025 120.400 -0.886 0.000 2.607 587 K HA 0.552 4.872 4.320 -0.000 0.000 0.287 587 K C -3.255 172.461 176.600 -1.473 0.000 0.996 587 K CA -2.410 53.263 56.287 -1.024 0.000 0.876 587 K CB 2.173 34.445 32.500 -0.381 0.000 1.496 587 K HN -0.275 nan 8.250 nan 0.000 0.415 588 P HA 0.069 nan 4.420 nan 0.000 0.271 588 P C -0.348 176.876 177.300 -0.126 0.000 1.233 588 P CA -0.393 62.492 63.100 -0.359 0.000 0.789 588 P CB 0.516 32.218 31.700 0.004 0.000 0.951 589 K N 0.612 120.991 120.400 -0.035 0.000 2.323 589 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 589 K C 1.101 177.620 176.600 -0.136 0.000 1.043 589 K CA 0.690 56.970 56.287 -0.012 0.000 0.997 589 K CB -0.341 32.214 32.500 0.091 0.000 0.807 589 K HN 0.829 nan 8.250 nan 0.000 0.497 590 G N 2.549 111.332 108.800 -0.028 0.000 2.221 590 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 590 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 590 G C -0.153 174.724 174.900 -0.038 0.000 1.041 590 G CA -0.106 44.952 45.100 -0.071 0.000 0.807 590 G HN 0.359 nan 8.290 nan 0.000 0.502 591 F N 0.545 120.453 119.950 -0.069 0.000 2.538 591 F HA 0.429 4.956 4.527 -0.000 0.000 0.371 591 F C 1.504 177.284 175.800 -0.034 0.000 1.087 591 F CA 1.605 59.579 58.000 -0.044 0.000 1.250 591 F CB 0.756 39.757 39.000 0.002 0.000 1.110 591 F HN 0.842 nan 8.300 nan 0.000 0.570 592 G N 3.270 111.844 108.800 -0.377 0.000 2.278 592 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.210 592 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.210 592 G C 0.748 175.556 174.900 -0.154 0.000 1.000 592 G CA 0.005 45.008 45.100 -0.161 0.000 0.635 592 G HN 0.638 nan 8.290 nan 0.000 0.495 593 V N 1.407 121.227 119.914 -0.156 0.000 2.255 593 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 593 V C 2.864 178.812 176.094 -0.243 0.000 1.051 593 V CA 2.894 65.108 62.300 -0.143 0.000 1.018 593 V CB -0.563 31.180 31.823 -0.133 0.000 0.641 593 V HN 0.501 nan 8.190 nan 0.000 0.445 594 R N -0.664 119.649 120.500 -0.311 0.000 2.115 594 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 594 R C 2.194 178.357 176.300 -0.227 0.000 1.100 594 R CA 1.037 56.896 56.100 -0.402 0.000 0.980 594 R CB -0.511 29.674 30.300 -0.191 0.000 0.875 594 R HN 0.375 nan 8.270 nan 0.000 0.445 595 L N 1.227 122.326 121.223 -0.206 0.000 1.989 595 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 595 L C 1.897 178.746 176.870 -0.034 0.000 1.071 595 L CA 1.798 56.559 54.840 -0.132 0.000 0.749 595 L CB -0.382 41.562 42.059 -0.192 0.000 0.890 595 L HN 0.133 nan 8.230 nan 0.000 0.431 596 L N -1.499 119.704 121.223 -0.034 0.000 2.109 596 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 596 L C 2.300 179.242 176.870 0.120 0.000 1.086 596 L CA 1.482 56.369 54.840 0.078 0.000 0.760 596 L CB -0.965 41.138 42.059 0.073 0.000 0.910 596 L HN 0.291 nan 8.230 nan 0.000 0.437 597 T N -1.090 113.455 114.554 -0.015 0.000 2.746 597 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 597 T C 1.773 176.503 174.700 0.051 0.000 1.039 597 T CA 0.979 63.059 62.100 -0.034 0.000 1.142 597 T CB -0.117 68.599 68.868 -0.253 0.000 0.866 597 T HN 0.257 nan 8.240 nan 0.000 0.444 598 E N 0.733 120.974 120.200 0.069 0.000 2.085 598 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 598 E C 1.880 178.546 176.600 0.109 0.000 0.994 598 E CA 0.842 57.318 56.400 0.127 0.000 0.801 598 E CB -0.456 29.320 29.700 0.127 0.000 0.743 598 E HN 0.540 nan 8.360 nan 0.000 0.453 599 F N 1.416 121.350 119.950 -0.027 0.000 2.126 599 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 599 F C 2.204 177.996 175.800 -0.014 0.000 1.096 599 F CA 1.082 59.056 58.000 -0.043 0.000 1.255 599 F CB -0.335 38.624 39.000 -0.069 0.000 0.997 599 F HN -0.209 nan 8.300 nan 0.000 0.479 600 V N 0.107 119.943 119.914 -0.129 0.000 2.270 600 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 600 V C 2.405 178.417 176.094 -0.137 0.000 1.043 600 V CA 1.596 63.781 62.300 -0.193 0.000 1.014 600 V CB -0.731 31.076 31.823 -0.027 0.000 0.645 600 V HN 0.279 nan 8.190 nan 0.000 0.447 601 L N 1.162 122.357 121.223 -0.045 0.000 2.083 601 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 601 L C 2.605 179.453 176.870 -0.037 0.000 1.083 601 L CA 2.468 57.300 54.840 -0.014 0.000 0.752 601 L CB -1.755 40.336 42.059 0.053 0.000 0.899 601 L HN 0.580 nan 8.230 nan 0.000 0.433 602 N N -0.909 117.757 118.700 -0.057 0.000 2.216 602 N HA 0.130 4.870 4.740 -0.000 0.000 0.183 602 N C 0.873 176.327 175.510 -0.095 0.000 1.017 602 N CA 1.590 54.603 53.050 -0.060 0.000 0.861 602 N CB -0.650 37.813 38.487 -0.039 0.000 0.986 602 N HN 0.541 nan 8.380 nan 0.000 0.428 603 D N 0.000 120.289 120.400 -0.185 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.898 54.000 -0.170 0.000 0.868 603 D CB 0.000 40.694 40.800 -0.177 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683