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 1i43_1_D DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.841 175.900 -0.098 0.000 1.272 50 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 50 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 51 A N 0.747 123.515 122.820 -0.086 0.000 2.295 51 A HA 0.545 4.865 4.320 -0.000 0.000 0.318 51 A C 0.801 178.229 177.584 -0.260 0.000 1.134 51 A CA 0.189 52.026 52.037 -0.335 0.000 0.827 51 A CB 0.671 19.222 19.000 -0.749 0.000 1.136 51 A HN 0.757 nan 8.150 nan 0.000 0.493 52 S N 0.079 115.687 115.700 -0.153 0.000 2.486 52 S HA -0.012 4.457 4.470 -0.000 0.000 0.220 52 S C 0.964 175.566 174.600 0.003 0.000 1.011 52 S CA 0.916 59.094 58.200 -0.037 0.000 0.921 52 S CB -0.545 62.681 63.200 0.044 0.000 0.785 52 S HN 1.022 nan 8.310 nan 0.000 0.517 53 F N 0.952 120.894 119.950 -0.013 0.000 2.765 53 F HA 0.585 5.112 4.527 -0.000 0.000 0.302 53 F C 0.054 175.849 175.800 -0.008 0.000 1.111 53 F CA -0.837 57.154 58.000 -0.015 0.000 1.359 53 F CB -0.172 38.811 39.000 -0.028 0.000 1.097 53 F HN -0.017 nan 8.300 nan 0.000 0.577 54 L N 2.246 123.228 121.223 -0.402 0.000 2.406 54 L HA 0.410 4.750 4.340 -0.000 0.000 0.270 54 L C -0.208 176.569 176.870 -0.155 0.000 0.982 54 L CA -0.373 54.305 54.840 -0.271 0.000 0.843 54 L CB 1.439 43.258 42.059 -0.400 0.000 1.225 54 L HN 0.091 nan 8.230 nan 0.000 0.412 55 N N 0.394 119.046 118.700 -0.079 0.000 2.184 55 N HA 0.028 4.768 4.740 -0.000 0.000 0.206 55 N C 0.292 175.772 175.510 -0.050 0.000 1.151 55 N CA 0.010 53.027 53.050 -0.055 0.000 0.878 55 N CB 1.475 39.944 38.487 -0.030 0.000 1.014 55 N HN 0.420 nan 8.380 nan 0.000 0.512 56 S N 0.496 116.162 115.700 -0.056 0.000 2.525 56 S HA 0.210 4.680 4.470 -0.000 0.000 0.290 56 S C 0.585 175.132 174.600 -0.089 0.000 1.152 56 S CA -0.485 57.680 58.200 -0.057 0.000 1.072 56 S CB 1.407 64.582 63.200 -0.042 0.000 1.027 56 S HN -0.074 nan 8.310 nan 0.000 0.500 57 D N 3.895 124.242 120.400 -0.088 0.000 2.144 57 D HA -0.012 4.628 4.640 -0.000 0.000 0.199 57 D C 2.024 178.207 176.300 -0.195 0.000 0.984 57 D CA 1.606 55.538 54.000 -0.113 0.000 0.834 57 D CB -0.778 39.973 40.800 -0.082 0.000 0.955 57 D HN 0.743 nan 8.370 nan 0.000 0.465 58 G N 0.417 109.057 108.800 -0.266 0.000 2.491 58 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 58 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 58 G C 1.828 176.391 174.900 -0.563 0.000 1.180 58 G CA 1.355 46.018 45.100 -0.727 0.000 0.774 58 G HN 0.281 nan 8.290 nan 0.000 0.562 59 S N -0.010 115.535 115.700 -0.258 0.000 2.399 59 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 59 S C 2.441 177.002 174.600 -0.065 0.000 1.022 59 S CA 1.095 59.245 58.200 -0.082 0.000 0.983 59 S CB -0.203 62.979 63.200 -0.029 0.000 0.803 59 S HN 0.192 nan 8.310 nan 0.000 0.480 60 V N 2.068 121.899 119.914 -0.138 0.000 2.270 60 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 60 V C 2.674 178.654 176.094 -0.191 0.000 1.043 60 V CA 1.643 63.848 62.300 -0.159 0.000 1.014 60 V CB -1.225 30.509 31.823 -0.148 0.000 0.645 60 V HN 0.548 nan 8.190 nan 0.000 0.447 61 A N -0.681 122.022 122.820 -0.196 0.000 2.139 61 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 61 A C 2.101 179.580 177.584 -0.175 0.000 1.159 61 A CA 1.827 53.760 52.037 -0.174 0.000 0.662 61 A CB -0.503 18.410 19.000 -0.145 0.000 0.796 61 A HN 0.578 nan 8.150 nan 0.000 0.463 62 I N -2.609 117.846 120.570 -0.193 0.000 2.499 62 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 62 I C 2.021 177.924 176.117 -0.356 0.000 1.085 62 I CA 0.963 62.111 61.300 -0.253 0.000 1.422 62 I CB -0.244 37.603 38.000 -0.255 0.000 1.165 62 I HN 0.326 nan 8.210 nan 0.000 0.440 63 H N 0.648 119.647 119.070 -0.119 0.000 2.592 63 H HA 0.359 4.915 4.556 -0.000 0.000 0.265 63 H C 0.925 176.072 175.328 -0.302 0.000 0.955 63 H CA 0.118 56.108 56.048 -0.097 0.000 1.175 63 H CB 0.057 29.837 29.762 0.031 0.000 1.433 63 H HN 0.201 nan 8.280 nan 0.000 0.537 64 A N 1.148 123.718 122.820 -0.416 0.000 2.553 64 A HA 0.352 4.672 4.320 -0.000 0.000 0.258 64 A C 1.558 178.758 177.584 -0.641 0.000 1.069 64 A CA 0.878 52.357 52.037 -0.930 0.000 0.767 64 A CB -0.958 17.698 19.000 -0.572 0.000 0.997 64 A HN 0.720 nan 8.150 nan 0.000 0.512 65 G N 1.972 110.329 108.800 -0.738 0.000 2.136 65 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 65 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 65 G C 0.254 175.176 174.900 0.037 0.000 0.989 65 G CA 0.814 45.852 45.100 -0.102 0.000 0.682 65 G HN 0.833 nan 8.290 nan 0.000 0.522 66 E N -1.980 118.274 120.200 0.091 0.000 3.001 66 E HA 0.122 4.472 4.350 -0.000 0.000 0.211 66 E C 2.024 178.754 176.600 0.217 0.000 1.026 66 E CA -0.069 56.407 56.400 0.126 0.000 1.614 66 E CB 0.002 29.731 29.700 0.047 0.000 1.672 66 E HN 0.118 nan 8.360 nan 0.000 0.869 67 R N 1.750 122.440 120.500 0.317 0.000 2.105 67 R HA -0.019 4.320 4.340 -0.000 0.000 0.239 67 R C 1.894 178.360 176.300 0.276 0.000 1.135 67 R CA 1.449 57.760 56.100 0.351 0.000 0.967 67 R CB -0.343 30.221 30.300 0.441 0.000 0.861 67 R HN 0.152 nan 8.270 nan 0.000 0.442 68 L N -1.461 119.951 121.223 0.314 0.000 2.446 68 L HA 0.317 4.656 4.340 -0.000 0.000 0.219 68 L C 0.839 177.776 176.870 0.112 0.000 1.116 68 L CA 0.247 55.177 54.840 0.149 0.000 0.844 68 L CB 0.136 42.178 42.059 -0.029 0.000 0.970 68 L HN 0.407 nan 8.230 nan 0.000 0.457 69 G N -0.743 108.147 108.800 0.149 0.000 2.336 69 G HA2 0.183 4.143 3.960 -0.000 0.000 0.300 69 G HA3 0.183 4.143 3.960 -0.000 0.000 0.300 69 G C -0.439 174.530 174.900 0.115 0.000 1.375 69 G CA -0.681 44.482 45.100 0.104 0.000 0.885 69 G HN -0.113 nan 8.290 nan 0.000 0.599 70 R N -1.170 119.380 120.500 0.084 0.000 2.635 70 R HA 0.391 4.731 4.340 -0.000 0.000 0.241 70 R C 1.683 178.024 176.300 0.069 0.000 0.941 70 R CA 1.188 57.337 56.100 0.082 0.000 1.014 70 R CB 0.875 31.219 30.300 0.074 0.000 1.517 70 R HN 1.971 nan 8.270 nan 0.000 0.594 71 G N 1.030 109.860 108.800 0.050 0.000 2.241 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 71 G C 0.017 174.929 174.900 0.019 0.000 0.998 71 G CA 0.140 45.257 45.100 0.029 0.000 0.621 71 G HN 0.258 nan 8.290 nan 0.000 0.519 72 I N 2.983 123.574 120.570 0.036 0.000 2.697 72 I HA 0.437 4.607 4.170 -0.000 0.000 0.279 72 I C 0.753 176.888 176.117 0.031 0.000 1.171 72 I CA -0.520 60.799 61.300 0.031 0.000 1.135 72 I CB 0.526 38.554 38.000 0.046 0.000 1.445 72 I HN 0.003 nan 8.210 nan 0.000 0.541 73 V N 6.255 126.183 119.914 0.023 0.000 2.752 73 V HA 0.117 4.237 4.120 -0.000 0.000 0.306 73 V C 0.685 176.795 176.094 0.026 0.000 1.099 73 V CA 0.649 62.964 62.300 0.025 0.000 1.240 73 V CB -0.221 31.613 31.823 0.018 0.000 0.887 73 V HN 0.864 nan 8.190 nan 0.000 0.499 74 T N 0.424 114.996 114.554 0.030 0.000 2.775 74 T HA 0.360 4.710 4.350 -0.000 0.000 0.320 74 T C -0.481 174.237 174.700 0.030 0.000 1.597 74 T CA -0.310 61.807 62.100 0.028 0.000 1.022 74 T CB 1.759 70.645 68.868 0.030 0.000 1.485 74 T HN 0.681 nan 8.240 nan 0.000 0.494 75 D N -0.442 119.974 120.400 0.027 0.000 2.424 75 D HA 0.432 5.072 4.640 -0.000 0.000 0.220 75 D C 0.602 176.920 176.300 0.030 0.000 1.150 75 D CA -0.401 53.615 54.000 0.027 0.000 0.831 75 D CB -0.113 40.700 40.800 0.021 0.000 0.981 75 D HN 0.839 nan 8.370 nan 0.000 0.500 76 A N 0.293 123.132 122.820 0.033 0.000 2.316 76 A HA 0.489 4.809 4.320 -0.000 0.000 0.284 76 A C 1.171 178.784 177.584 0.048 0.000 1.115 76 A CA -0.648 51.410 52.037 0.035 0.000 0.812 76 A CB 0.535 19.552 19.000 0.029 0.000 1.064 76 A HN 0.123 nan 8.150 nan 0.000 0.489 77 I N 0.706 121.306 120.570 0.050 0.000 2.353 77 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 77 I C 1.726 177.882 176.117 0.064 0.000 1.119 77 I CA 1.609 62.946 61.300 0.060 0.000 1.417 77 I CB -0.137 37.897 38.000 0.056 0.000 1.078 77 I HN 0.832 nan 8.210 nan 0.000 0.421 78 T N -2.353 112.244 114.554 0.072 0.000 2.897 78 T HA 0.273 4.623 4.350 -0.000 0.000 0.278 78 T C 0.230 174.998 174.700 0.113 0.000 0.981 78 T CA -0.642 61.522 62.100 0.105 0.000 0.973 78 T CB 1.212 70.183 68.868 0.172 0.000 1.092 78 T HN -0.110 nan 8.240 nan 0.000 0.543 79 T N 3.532 118.186 114.554 0.166 0.000 2.869 79 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 79 T C -2.352 172.422 174.700 0.123 0.000 0.987 79 T CA -0.640 61.545 62.100 0.142 0.000 1.109 79 T CB 0.653 69.611 68.868 0.149 0.000 0.932 79 T HN 0.545 nan 8.240 nan 0.000 0.518 80 P HA 0.333 nan 4.420 nan 0.000 0.284 80 P C -0.901 176.386 177.300 -0.022 0.000 1.253 80 P CA -0.586 62.507 63.100 -0.013 0.000 0.800 80 P CB 0.525 32.225 31.700 0.000 0.000 0.961 81 V N 3.796 123.650 119.914 -0.101 0.000 2.432 81 V HA 0.112 4.232 4.120 -0.000 0.000 0.271 81 V C 0.416 176.481 176.094 -0.048 0.000 1.046 81 V CA -0.327 61.922 62.300 -0.085 0.000 0.945 81 V CB 1.189 32.910 31.823 -0.169 0.000 0.992 81 V HN 0.252 nan 8.190 nan 0.000 0.471 82 V N 5.601 125.504 119.914 -0.019 0.000 2.277 82 V HA 0.288 4.408 4.120 -0.000 0.000 0.269 82 V C 0.367 176.447 176.094 -0.024 0.000 1.036 82 V CA -0.600 61.699 62.300 -0.001 0.000 0.821 82 V CB 0.814 32.666 31.823 0.047 0.000 1.052 82 V HN 0.818 nan 8.190 nan 0.000 0.462 83 N N 3.392 122.068 118.700 -0.040 0.000 2.807 83 N HA 0.204 4.944 4.740 -0.000 0.000 0.259 83 N C -0.093 175.369 175.510 -0.080 0.000 1.149 83 N CA 0.178 53.191 53.050 -0.063 0.000 1.042 83 N CB 1.269 39.720 38.487 -0.060 0.000 1.367 83 N HN 0.621 nan 8.380 nan 0.000 0.516 84 T N -1.052 113.428 114.554 -0.122 0.000 2.912 84 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 84 T C 1.088 175.596 174.700 -0.320 0.000 1.052 84 T CA -0.587 61.396 62.100 -0.195 0.000 0.996 84 T CB 0.938 69.681 68.868 -0.210 0.000 1.070 84 T HN 0.293 nan 8.240 nan 0.000 0.465 85 S N 2.524 118.045 115.700 -0.298 0.000 2.458 85 S HA 0.582 5.052 4.470 -0.000 0.000 0.223 85 S C 0.793 175.113 174.600 -0.467 0.000 1.019 85 S CA 0.273 58.260 58.200 -0.356 0.000 0.937 85 S CB 0.093 63.186 63.200 -0.178 0.000 0.788 85 S HN 1.045 nan 8.310 nan 0.000 0.511 86 A N -0.092 122.472 122.820 -0.426 0.000 2.569 86 A HA 0.778 5.097 4.320 -0.000 0.000 0.290 86 A C -1.979 175.232 177.584 -0.621 0.000 1.136 86 A CA -0.895 50.922 52.037 -0.365 0.000 0.710 86 A CB 0.754 19.773 19.000 0.031 0.000 1.303 86 A HN 0.304 nan 8.150 nan 0.000 0.413 87 Y N -0.222 120.088 120.300 0.016 0.000 2.425 87 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 87 Y C -0.046 175.730 175.900 -0.207 0.000 0.969 87 Y CA -0.884 57.121 58.100 -0.157 0.000 1.052 87 Y CB 1.489 39.778 38.460 -0.284 0.000 1.215 87 Y HN 0.737 nan 8.280 nan 0.000 0.451 88 F N 0.268 120.156 119.950 -0.102 0.000 2.410 88 F HA 0.895 5.422 4.527 -0.000 0.000 0.324 88 F C -1.465 174.112 175.800 -0.373 0.000 1.093 88 F CA -1.783 56.165 58.000 -0.088 0.000 1.028 88 F CB 0.722 39.726 39.000 0.006 0.000 1.309 88 F HN 0.163 nan 8.300 nan 0.000 0.499 89 F N 0.435 120.573 119.950 0.313 0.000 2.565 89 F HA 0.398 4.924 4.527 -0.000 0.000 0.313 89 F C 0.964 176.941 175.800 0.294 0.000 1.091 89 F CA -0.973 57.129 58.000 0.170 0.000 0.915 89 F CB 1.614 40.657 39.000 0.072 0.000 1.208 89 F HN 0.463 nan 8.300 nan 0.000 0.453 90 N N 1.502 120.434 118.700 0.386 0.000 2.166 90 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 90 N C -0.258 175.370 175.510 0.198 0.000 1.019 90 N CA 1.177 54.393 53.050 0.277 0.000 0.856 90 N CB 0.075 38.682 38.487 0.199 0.000 0.993 90 N HN 0.636 nan 8.380 nan 0.000 0.426 91 K N -2.314 118.203 120.400 0.194 0.000 2.568 91 K HA 0.358 4.678 4.320 -0.000 0.000 0.273 91 K C 0.090 176.749 176.600 0.098 0.000 0.951 91 K CA -0.612 55.749 56.287 0.124 0.000 0.854 91 K CB 0.905 33.458 32.500 0.088 0.000 1.424 91 K HN -0.378 nan 8.250 nan 0.000 0.427 92 T N 0.266 114.851 114.554 0.051 0.000 2.760 92 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 92 T C 1.843 176.546 174.700 0.003 0.000 1.047 92 T CA 2.365 64.468 62.100 0.004 0.000 1.139 92 T CB -0.305 68.563 68.868 0.001 0.000 0.855 92 T HN 0.742 nan 8.240 nan 0.000 0.471 93 S N 1.263 116.981 115.700 0.031 0.000 2.359 93 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 93 S C 1.963 176.594 174.600 0.051 0.000 1.035 93 S CA 1.582 59.802 58.200 0.034 0.000 1.018 93 S CB -0.321 62.903 63.200 0.040 0.000 0.876 93 S HN 0.628 nan 8.310 nan 0.000 0.448 94 E N 0.349 120.601 120.200 0.088 0.000 2.106 94 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 94 E C 2.090 178.781 176.600 0.153 0.000 0.984 94 E CA 1.106 57.594 56.400 0.146 0.000 0.806 94 E CB -0.316 29.508 29.700 0.207 0.000 0.750 94 E HN 0.484 nan 8.360 nan 0.000 0.458 95 L N 1.306 122.525 121.223 -0.006 0.000 2.042 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 1.937 178.755 176.870 -0.087 0.000 1.076 95 L CA 1.628 56.243 54.840 -0.375 0.000 0.749 95 L CB -0.303 41.421 42.059 -0.558 0.000 0.893 95 L HN 0.106 nan 8.230 nan 0.000 0.432 96 I N -0.584 119.969 120.570 -0.029 0.000 2.252 96 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 96 I C 2.084 178.219 176.117 0.029 0.000 1.102 96 I CA 1.118 62.415 61.300 -0.004 0.000 1.385 96 I CB -0.625 37.370 38.000 -0.008 0.000 1.064 96 I HN 0.239 nan 8.210 nan 0.000 0.414 97 D N 0.966 121.406 120.400 0.066 0.000 2.116 97 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 97 D C 1.939 178.299 176.300 0.100 0.000 0.998 97 D CA 1.500 55.546 54.000 0.075 0.000 0.836 97 D CB -0.440 40.419 40.800 0.097 0.000 0.951 97 D HN 0.348 nan 8.370 nan 0.000 0.449 98 F N 1.725 121.701 119.950 0.043 0.000 2.134 98 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 98 F C 1.836 177.655 175.800 0.032 0.000 1.097 98 F CA 1.156 59.200 58.000 0.072 0.000 1.264 98 F CB 0.064 39.196 39.000 0.220 0.000 1.001 98 F HN -0.251 nan 8.300 nan 0.000 0.479 99 K N 0.815 121.092 120.400 -0.204 0.000 2.283 99 K HA -0.078 4.241 4.320 -0.000 0.000 0.202 99 K C 1.053 177.505 176.600 -0.248 0.000 1.048 99 K CA 1.074 57.168 56.287 -0.321 0.000 0.948 99 K CB -0.361 32.091 32.500 -0.080 0.000 0.742 99 K HN 0.546 nan 8.250 nan 0.000 0.458 100 E N 0.603 120.708 120.200 -0.158 0.000 2.437 100 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 100 E C -0.482 176.053 176.600 -0.109 0.000 1.029 100 E CA -0.215 56.120 56.400 -0.108 0.000 0.948 100 E CB 0.343 30.010 29.700 -0.055 0.000 1.082 100 E HN -0.057 nan 8.360 nan 0.000 0.456 101 K N 0.200 120.496 120.400 -0.173 0.000 3.088 101 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 101 K C 0.763 177.329 176.600 -0.057 0.000 1.111 101 K CA 0.522 56.730 56.287 -0.132 0.000 0.803 101 K CB -1.194 31.242 32.500 -0.105 0.000 1.226 101 K HN 0.143 nan 8.250 nan 0.000 0.485 102 R N -0.493 119.992 120.500 -0.026 0.000 2.308 102 R HA 0.166 4.506 4.340 -0.000 0.000 0.202 102 R C 0.762 177.084 176.300 0.037 0.000 0.898 102 R CA 0.061 56.165 56.100 0.007 0.000 1.046 102 R CB 0.499 30.806 30.300 0.013 0.000 1.026 102 R HN 0.153 nan 8.270 nan 0.000 0.512 103 R N 0.047 120.595 120.500 0.080 0.000 2.837 103 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 103 R C -1.813 174.594 176.300 0.178 0.000 0.993 103 R CA -0.533 55.640 56.100 0.122 0.000 0.931 103 R CB 1.998 32.405 30.300 0.179 0.000 1.206 103 R HN 0.013 nan 8.270 nan 0.000 0.474 104 A N 1.260 124.135 122.820 0.091 0.000 2.324 104 A HA 0.677 4.997 4.320 -0.000 0.000 0.330 104 A C -0.927 176.599 177.584 -0.097 0.000 1.165 104 A CA -0.352 51.706 52.037 0.034 0.000 0.813 104 A CB 1.526 20.469 19.000 -0.095 0.000 1.197 104 A HN 0.627 nan 8.150 nan 0.000 0.484 105 S N 0.402 116.009 115.700 -0.156 0.000 2.586 105 S HA 0.496 4.966 4.470 -0.000 0.000 0.277 105 S C -0.742 173.602 174.600 -0.426 0.000 1.131 105 S CA -0.477 57.400 58.200 -0.538 0.000 0.848 105 S CB 0.161 62.911 63.200 -0.750 0.000 1.091 105 S HN 0.544 nan 8.310 nan 0.000 0.453 106 F N 1.955 121.715 119.950 -0.317 0.000 2.664 106 F HA 0.377 4.904 4.527 -0.000 0.000 0.296 106 F C 2.018 177.944 175.800 0.210 0.000 1.125 106 F CA 0.897 58.857 58.000 -0.067 0.000 1.444 106 F CB -0.182 38.643 39.000 -0.292 0.000 1.114 106 F HN 0.936 nan 8.300 nan 0.000 0.576 107 E N -0.708 119.630 120.200 0.229 0.000 4.277 107 E HA -0.393 3.957 4.350 -0.000 0.000 0.189 107 E C -0.370 176.551 176.600 0.534 0.000 1.264 107 E CA 1.867 58.466 56.400 0.332 0.000 2.321 107 E CB -1.238 28.709 29.700 0.411 0.000 1.841 107 E HN 0.308 nan 8.360 nan 0.000 0.373 108 Y N 0.012 120.516 120.300 0.339 0.000 2.462 108 Y HA 0.530 5.080 4.550 -0.000 0.000 0.346 108 Y C 0.933 176.782 175.900 -0.085 0.000 0.976 108 Y CA 0.056 58.136 58.100 -0.034 0.000 1.044 108 Y CB 1.868 40.122 38.460 -0.344 0.000 1.230 108 Y HN 0.171 nan 8.280 nan 0.000 0.455 109 G N 3.807 112.141 108.800 -0.776 0.000 2.499 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.221 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.221 109 G C 1.457 176.040 174.900 -0.528 0.000 1.109 109 G CA 0.586 45.335 45.100 -0.584 0.000 0.749 109 G HN 0.645 nan 8.290 nan 0.000 0.568 110 R N -0.903 119.118 120.500 -0.799 0.000 2.307 110 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 110 R C 0.759 176.892 176.300 -0.279 0.000 1.000 110 R CA 0.421 56.229 56.100 -0.486 0.000 1.023 110 R CB 0.014 30.063 30.300 -0.418 0.000 0.908 110 R HN 0.500 nan 8.270 nan 0.000 0.473 111 Y N -1.401 118.825 120.300 -0.123 0.000 2.467 111 Y HA 0.425 4.975 4.550 -0.000 0.000 0.250 111 Y C 0.866 176.793 175.900 0.045 0.000 1.155 111 Y CA -0.189 57.764 58.100 -0.245 0.000 1.249 111 Y CB 1.004 39.350 38.460 -0.191 0.000 1.146 111 Y HN 0.060 nan 8.280 nan 0.000 0.524 112 G N 0.347 109.183 108.800 0.060 0.000 2.353 112 G HA2 0.215 4.175 3.960 -0.000 0.000 0.308 112 G HA3 0.215 4.175 3.960 -0.000 0.000 0.308 112 G C -2.057 172.397 174.900 -0.742 0.000 1.418 112 G CA -1.009 43.937 45.100 -0.257 0.000 0.966 112 G HN 0.061 nan 8.290 nan 0.000 0.638 113 N N 0.244 118.261 118.700 -1.139 0.000 2.516 113 N HA 0.442 5.182 4.740 -0.000 0.000 0.268 113 N C -2.043 173.061 175.510 -0.677 0.000 1.096 113 N CA -1.177 51.382 53.050 -0.819 0.000 0.954 113 N CB 3.011 41.326 38.487 -0.287 0.000 1.676 113 N HN 0.172 nan 8.380 nan 0.000 0.490 114 P HA -0.139 nan 4.420 nan 0.000 0.215 114 P C 1.177 178.477 177.300 0.001 0.000 1.157 114 P CA 1.773 64.884 63.100 0.018 0.000 0.874 114 P CB 0.044 31.807 31.700 0.105 0.000 0.790 115 T N -2.120 112.424 114.554 -0.017 0.000 3.072 115 T HA -0.008 4.341 4.350 -0.000 0.000 0.266 115 T C 1.568 176.265 174.700 -0.005 0.000 1.127 115 T CA 1.492 63.601 62.100 0.015 0.000 1.107 115 T CB -0.759 68.128 68.868 0.032 0.000 0.910 115 T HN 0.056 nan 8.240 nan 0.000 0.513 116 T N 1.044 115.563 114.554 -0.058 0.000 2.953 116 T HA 0.029 4.378 4.350 -0.000 0.000 0.247 116 T C 2.072 176.752 174.700 -0.034 0.000 1.029 116 T CA 1.219 63.285 62.100 -0.057 0.000 1.144 116 T CB -0.224 68.586 68.868 -0.096 0.000 0.870 116 T HN 0.412 nan 8.240 nan 0.000 0.446 117 V N 0.912 120.811 119.914 -0.026 0.000 2.469 117 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 117 V C 2.438 178.552 176.094 0.035 0.000 1.064 117 V CA 1.279 63.603 62.300 0.039 0.000 1.066 117 V CB -1.650 30.253 31.823 0.133 0.000 0.667 117 V HN 0.277 nan 8.190 nan 0.000 0.461 118 V N 0.231 120.162 119.914 0.027 0.000 2.332 118 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 118 V C 2.541 178.622 176.094 -0.022 0.000 1.055 118 V CA 2.520 64.829 62.300 0.014 0.000 1.038 118 V CB -0.706 31.128 31.823 0.018 0.000 0.651 118 V HN 0.579 nan 8.190 nan 0.000 0.450 119 L N -0.156 121.049 121.223 -0.029 0.000 2.141 119 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 119 L C 2.301 179.144 176.870 -0.045 0.000 1.094 119 L CA 1.797 56.606 54.840 -0.052 0.000 0.763 119 L CB -0.642 41.385 42.059 -0.052 0.000 0.908 119 L HN 0.351 nan 8.230 nan 0.000 0.437 120 E N -0.506 119.682 120.200 -0.021 0.000 2.077 120 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 120 E C 1.979 178.573 176.600 -0.010 0.000 0.989 120 E CA 1.538 57.932 56.400 -0.010 0.000 0.800 120 E CB -0.027 29.683 29.700 0.017 0.000 0.746 120 E HN 0.623 nan 8.360 nan 0.000 0.452 121 E N 0.515 120.713 120.200 -0.002 0.000 2.152 121 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 121 E C 1.988 178.552 176.600 -0.060 0.000 0.983 121 E CA 0.555 56.955 56.400 -0.001 0.000 0.818 121 E CB 0.043 29.765 29.700 0.037 0.000 0.758 121 E HN 0.074 nan 8.360 nan 0.000 0.467 122 K N 1.232 121.576 120.400 -0.095 0.000 2.002 122 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 122 K C 2.059 178.582 176.600 -0.128 0.000 1.048 122 K CA 1.068 57.264 56.287 -0.152 0.000 0.930 122 K CB -0.046 32.368 32.500 -0.142 0.000 0.714 122 K HN 0.006 nan 8.250 nan 0.000 0.438 123 I N 0.728 121.239 120.570 -0.098 0.000 2.394 123 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 123 I C 2.189 178.265 176.117 -0.069 0.000 1.136 123 I CA 0.838 62.080 61.300 -0.096 0.000 1.425 123 I CB -0.058 37.889 38.000 -0.090 0.000 1.079 123 I HN 0.169 nan 8.210 nan 0.000 0.425 124 S N 0.508 116.181 115.700 -0.046 0.000 2.370 124 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 124 S C 2.243 176.830 174.600 -0.021 0.000 1.033 124 S CA 1.449 59.638 58.200 -0.018 0.000 1.011 124 S CB -0.311 62.891 63.200 0.002 0.000 0.852 124 S HN 0.561 nan 8.310 nan 0.000 0.457 125 A N 1.309 124.102 122.820 -0.045 0.000 1.873 125 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 125 A C 2.125 179.676 177.584 -0.054 0.000 1.186 125 A CA 1.091 53.102 52.037 -0.044 0.000 0.616 125 A CB -0.770 18.163 19.000 -0.111 0.000 0.823 125 A HN 0.444 nan 8.150 nan 0.000 0.442 126 L N -0.445 120.729 121.223 -0.081 0.000 2.012 126 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 126 L C 2.358 179.198 176.870 -0.050 0.000 1.073 126 L CA 1.534 56.326 54.840 -0.079 0.000 0.748 126 L CB -0.481 41.515 42.059 -0.104 0.000 0.891 126 L HN 0.418 nan 8.230 nan 0.000 0.431 127 E N -0.202 119.976 120.200 -0.037 0.000 2.481 127 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 127 E C 1.354 177.956 176.600 0.004 0.000 1.047 127 E CA 0.745 57.142 56.400 -0.004 0.000 0.867 127 E CB 0.091 29.802 29.700 0.018 0.000 0.858 127 E HN 0.551 nan 8.360 nan 0.000 0.513 128 G N 1.687 110.485 108.800 -0.003 0.000 2.225 128 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 128 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 128 G C 0.482 175.391 174.900 0.015 0.000 1.024 128 G CA 0.493 45.596 45.100 0.006 0.000 0.784 128 G HN 0.500 nan 8.290 nan 0.000 0.507 129 A N -1.070 121.760 122.820 0.016 0.000 2.246 129 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 129 A C 1.133 178.730 177.584 0.023 0.000 1.103 129 A CA 0.775 52.825 52.037 0.022 0.000 0.844 129 A CB 0.587 19.602 19.000 0.024 0.000 1.136 129 A HN 0.409 nan 8.150 nan 0.000 0.500 130 E N -1.009 119.206 120.200 0.024 0.000 2.122 130 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 130 E C 0.257 176.873 176.600 0.027 0.000 0.977 130 E CA 0.932 57.346 56.400 0.025 0.000 0.820 130 E CB 0.189 29.901 29.700 0.021 0.000 0.770 130 E HN 0.634 nan 8.360 nan 0.000 0.462 131 S N -1.135 114.580 115.700 0.025 0.000 2.543 131 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 131 S C -1.188 173.424 174.600 0.019 0.000 1.149 131 S CA -0.836 57.380 58.200 0.026 0.000 0.866 131 S CB 1.964 65.182 63.200 0.029 0.000 1.111 131 S HN -0.048 nan 8.310 nan 0.000 0.457 132 T N 3.139 117.703 114.554 0.016 0.000 2.876 132 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 132 T C -1.311 173.386 174.700 -0.006 0.000 1.014 132 T CA -0.440 61.662 62.100 0.003 0.000 0.986 132 T CB 1.329 70.195 68.868 -0.004 0.000 1.021 132 T HN 0.712 nan 8.240 nan 0.000 0.458 133 L N 3.488 124.692 121.223 -0.031 0.000 2.346 133 L HA 0.775 5.115 4.340 -0.000 0.000 0.276 133 L C -1.690 175.120 176.870 -0.100 0.000 1.006 133 L CA -0.597 54.201 54.840 -0.071 0.000 0.817 133 L CB 1.150 43.138 42.059 -0.119 0.000 1.272 133 L HN 0.588 nan 8.230 nan 0.000 0.421 134 L N 5.311 126.470 121.223 -0.105 0.000 2.341 134 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 134 L C -0.353 176.441 176.870 -0.127 0.000 1.005 134 L CA -0.082 54.702 54.840 -0.094 0.000 0.818 134 L CB 1.890 43.920 42.059 -0.048 0.000 1.259 134 L HN 0.762 nan 8.230 nan 0.000 0.418 135 M N 0.880 120.415 119.600 -0.108 0.000 2.821 135 M HA 0.524 5.004 4.480 -0.000 0.000 0.294 135 M C 0.954 177.249 176.300 -0.008 0.000 1.195 135 M CA -0.302 54.968 55.300 -0.050 0.000 0.784 135 M CB 1.369 33.916 32.600 -0.088 0.000 1.755 135 M HN 0.540 nan 8.290 nan 0.000 0.477 136 A N -0.161 122.672 122.820 0.023 0.000 2.015 136 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 136 A C 0.680 178.243 177.584 -0.034 0.000 1.163 136 A CA 1.679 53.714 52.037 -0.003 0.000 0.646 136 A CB -0.479 18.524 19.000 0.006 0.000 0.806 136 A HN 0.796 nan 8.150 nan 0.000 0.448 137 S N -4.896 110.776 115.700 -0.046 0.000 2.611 137 S HA 0.506 4.976 4.470 -0.000 0.000 0.268 137 S C 0.931 175.479 174.600 -0.087 0.000 1.156 137 S CA 0.140 58.297 58.200 -0.071 0.000 0.817 137 S CB 0.732 63.889 63.200 -0.071 0.000 1.122 137 S HN 0.777 nan 8.310 nan 0.000 0.466 138 G N 0.799 109.533 108.800 -0.111 0.000 2.440 138 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 138 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 138 G C 1.199 176.024 174.900 -0.125 0.000 1.154 138 G CA 1.165 46.191 45.100 -0.123 0.000 0.767 138 G HN 0.529 nan 8.290 nan 0.000 0.552 139 M N 0.303 119.828 119.600 -0.125 0.000 2.108 139 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 139 M C 2.665 178.868 176.300 -0.163 0.000 1.066 139 M CA 0.435 55.659 55.300 -0.125 0.000 1.107 139 M CB -1.551 31.002 32.600 -0.078 0.000 1.356 139 M HN 0.376 nan 8.290 nan 0.000 0.406 140 C N 0.079 119.307 119.300 -0.120 0.000 2.413 140 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 140 C C 2.904 177.821 174.990 -0.122 0.000 1.228 140 C CA 1.357 60.313 59.018 -0.104 0.000 1.731 140 C CB -1.271 26.443 27.740 -0.045 0.000 2.042 140 C HN 0.621 nan 8.230 nan 0.000 0.468 141 A N 0.543 123.296 122.820 -0.112 0.000 1.859 141 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 141 A C 2.316 179.821 177.584 -0.131 0.000 1.198 141 A CA 2.884 54.855 52.037 -0.109 0.000 0.629 141 A CB -1.196 17.755 19.000 -0.083 0.000 0.830 141 A HN 0.713 nan 8.150 nan 0.000 0.446 142 S N -0.521 115.085 115.700 -0.157 0.000 2.353 142 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 142 S C 2.027 176.423 174.600 -0.340 0.000 1.035 142 S CA 1.832 59.890 58.200 -0.236 0.000 1.025 142 S CB -1.057 61.997 63.200 -0.242 0.000 0.902 142 S HN 0.643 nan 8.310 nan 0.000 0.440 143 T N 2.454 116.739 114.554 -0.448 0.000 2.607 143 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 143 T C 1.964 176.478 174.700 -0.311 0.000 1.049 143 T CA 1.674 63.357 62.100 -0.695 0.000 1.162 143 T CB -0.582 67.867 68.868 -0.698 0.000 0.863 143 T HN 0.210 nan 8.240 nan 0.000 0.424 144 V N 2.104 121.915 119.914 -0.171 0.000 2.343 144 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 144 V C 2.462 178.532 176.094 -0.039 0.000 1.051 144 V CA 1.794 64.063 62.300 -0.053 0.000 1.036 144 V CB -0.649 31.170 31.823 -0.006 0.000 0.654 144 V HN 0.537 nan 8.190 nan 0.000 0.451 145 M N -0.665 118.890 119.600 -0.075 0.000 2.213 145 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 145 M C 2.050 178.325 176.300 -0.040 0.000 1.062 145 M CA 1.967 57.236 55.300 -0.052 0.000 1.105 145 M CB -0.257 32.307 32.600 -0.059 0.000 1.385 145 M HN 0.306 nan 8.290 nan 0.000 0.417 146 L N 0.285 121.470 121.223 -0.064 0.000 2.044 146 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 146 L C 2.355 179.267 176.870 0.071 0.000 1.075 146 L CA 0.854 55.692 54.840 -0.002 0.000 0.747 146 L CB -0.522 41.574 42.059 0.062 0.000 0.903 146 L HN 0.304 nan 8.230 nan 0.000 0.435 147 L N -0.580 120.707 121.223 0.108 0.000 2.456 147 L HA -0.130 4.210 4.340 -0.000 0.000 0.224 147 L C 2.409 179.318 176.870 0.064 0.000 1.148 147 L CA 0.719 55.627 54.840 0.115 0.000 0.825 147 L CB -0.452 41.695 42.059 0.146 0.000 0.937 147 L HN 0.242 nan 8.230 nan 0.000 0.450 148 A N -0.881 121.964 122.820 0.042 0.000 2.035 148 A HA 0.164 4.484 4.320 -0.000 0.000 0.208 148 A C 2.043 179.645 177.584 0.028 0.000 1.206 148 A CA 0.246 52.302 52.037 0.032 0.000 0.773 148 A CB 0.026 19.039 19.000 0.023 0.000 0.878 148 A HN 0.288 nan 8.150 nan 0.000 0.469 149 L N -0.343 120.897 121.223 0.028 0.000 2.221 149 L HA 0.121 4.461 4.340 -0.000 0.000 0.202 149 L C 0.136 177.029 176.870 0.038 0.000 1.074 149 L CA 0.226 55.086 54.840 0.032 0.000 0.795 149 L CB -0.045 42.034 42.059 0.035 0.000 0.960 149 L HN 0.033 nan 8.230 nan 0.000 0.458 150 V N 2.134 122.071 119.914 0.038 0.000 2.432 150 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 150 V C -1.982 174.134 176.094 0.036 0.000 1.046 150 V CA -1.310 61.013 62.300 0.039 0.000 0.945 150 V CB 0.558 32.401 31.823 0.032 0.000 0.992 150 V HN 0.065 nan 8.190 nan 0.000 0.471 151 P HA 0.409 nan 4.420 nan 0.000 0.278 151 P C -0.517 176.800 177.300 0.029 0.000 1.258 151 P CA -0.603 62.517 63.100 0.032 0.000 0.811 151 P CB 0.733 32.453 31.700 0.034 0.000 1.063 152 A N 0.869 123.703 122.820 0.024 0.000 2.546 152 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 152 A C 1.460 179.058 177.584 0.025 0.000 1.063 152 A CA 0.824 52.872 52.037 0.019 0.000 0.757 152 A CB -1.639 17.370 19.000 0.015 0.000 0.991 152 A HN 0.925 nan 8.150 nan 0.000 0.503 153 G N 1.692 110.508 108.800 0.026 0.000 2.179 153 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.260 153 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.260 153 G C 0.972 175.907 174.900 0.058 0.000 0.977 153 G CA 0.588 45.709 45.100 0.036 0.000 0.641 153 G HN 1.941 nan 8.290 nan 0.000 0.533 154 G N -0.885 107.951 108.800 0.060 0.000 2.651 154 G HA2 0.503 4.463 3.960 -0.000 0.000 0.260 154 G HA3 0.503 4.463 3.960 -0.000 0.000 0.260 154 G C -0.389 174.593 174.900 0.135 0.000 1.216 154 G CA 0.286 45.439 45.100 0.088 0.000 0.913 154 G HN 0.749 nan 8.290 nan 0.000 0.535 155 H N -1.096 118.000 119.070 0.043 0.000 2.524 155 H HA 0.667 5.223 4.556 -0.000 0.000 0.353 155 H C -0.683 174.690 175.328 0.075 0.000 1.136 155 H CA -0.750 55.330 56.048 0.053 0.000 1.193 155 H CB 1.410 31.204 29.762 0.053 0.000 1.558 155 H HN 0.311 nan 8.280 nan 0.000 0.515 156 I N 4.422 124.728 120.570 -0.439 0.000 2.785 156 I HA 0.446 4.616 4.170 -0.000 0.000 0.302 156 I C -1.101 174.890 176.117 -0.210 0.000 1.069 156 I CA -1.101 60.087 61.300 -0.187 0.000 1.045 156 I CB 2.000 39.943 38.000 -0.095 0.000 1.236 156 I HN 0.354 nan 8.210 nan 0.000 0.429 157 V N 4.071 124.038 119.914 0.089 0.000 2.577 157 V HA 0.593 4.713 4.120 -0.000 0.000 0.303 157 V C -0.208 176.096 176.094 0.350 0.000 1.042 157 V CA -0.324 62.123 62.300 0.245 0.000 0.872 157 V CB 1.873 33.920 31.823 0.373 0.000 0.998 157 V HN 0.923 nan 8.190 nan 0.000 0.423 158 T N -0.069 114.646 114.554 0.269 0.000 2.696 158 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 158 T C -0.105 174.728 174.700 0.222 0.000 1.095 158 T CA -0.263 61.949 62.100 0.187 0.000 1.026 158 T CB 1.950 70.917 68.868 0.165 0.000 1.390 158 T HN 0.777 nan 8.240 nan 0.000 0.513 159 T N -1.841 112.794 114.554 0.135 0.000 2.912 159 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 159 T C 1.485 176.220 174.700 0.058 0.000 0.989 159 T CA 0.123 62.296 62.100 0.121 0.000 0.995 159 T CB 0.861 69.786 68.868 0.095 0.000 1.077 159 T HN 0.935 nan 8.240 nan 0.000 0.531 160 T N -1.923 112.650 114.554 0.032 0.000 3.055 160 T HA 0.051 4.401 4.350 -0.000 0.000 0.265 160 T C 0.723 175.312 174.700 -0.185 0.000 1.111 160 T CA 0.775 62.822 62.100 -0.088 0.000 1.118 160 T CB -0.443 68.422 68.868 -0.005 0.000 0.909 160 T HN 0.637 nan 8.240 nan 0.000 0.501 161 D N 0.376 120.749 120.400 -0.045 0.000 2.325 161 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 161 D C 0.438 176.752 176.300 0.024 0.000 1.096 161 D CA -0.300 53.692 54.000 -0.013 0.000 0.844 161 D CB -0.385 40.449 40.800 0.056 0.000 0.925 161 D HN 0.423 nan 8.370 nan 0.000 0.513 162 C N 1.351 120.667 119.300 0.027 0.000 2.641 162 C HA -0.078 4.382 4.460 -0.000 0.000 0.412 162 C C 0.605 175.689 174.990 0.156 0.000 1.312 162 C CA -0.424 58.662 59.018 0.114 0.000 1.838 162 C CB -0.640 27.182 27.740 0.137 0.000 2.682 162 C HN 0.372 nan 8.230 nan 0.000 0.627 163 Y N 5.019 125.388 120.300 0.114 0.000 2.805 163 Y HA 0.111 4.661 4.550 -0.000 0.000 0.331 163 Y C 1.513 177.462 175.900 0.081 0.000 1.241 163 Y CA 0.943 59.110 58.100 0.112 0.000 1.546 163 Y CB 0.202 38.738 38.460 0.127 0.000 1.248 163 Y HN 0.884 nan 8.280 nan 0.000 0.559 164 R N 3.812 124.038 120.500 -0.456 0.000 2.143 164 R HA -0.306 4.034 4.340 -0.000 0.000 0.239 164 R C 1.956 178.087 176.300 -0.281 0.000 1.126 164 R CA 2.799 58.680 56.100 -0.365 0.000 0.927 164 R CB -0.211 29.783 30.300 -0.510 0.000 0.860 164 R HN 0.756 nan 8.270 nan 0.000 0.433 165 K N -0.836 119.303 120.400 -0.435 0.000 2.074 165 K HA -0.110 4.209 4.320 -0.000 0.000 0.209 165 K C 2.020 178.672 176.600 0.087 0.000 1.048 165 K CA 2.295 58.525 56.287 -0.094 0.000 0.926 165 K CB -0.302 32.223 32.500 0.041 0.000 0.713 165 K HN 0.346 nan 8.250 nan 0.000 0.444 166 T N -0.240 114.433 114.554 0.198 0.000 2.821 166 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 166 T C 1.782 176.586 174.700 0.174 0.000 1.046 166 T CA 1.468 63.693 62.100 0.209 0.000 1.139 166 T CB -0.194 68.844 68.868 0.285 0.000 0.871 166 T HN 0.209 nan 8.240 nan 0.000 0.454 167 R N 1.019 121.589 120.500 0.118 0.000 2.073 167 R HA 0.037 4.377 4.340 -0.000 0.000 0.234 167 R C 2.256 178.604 176.300 0.080 0.000 1.134 167 R CA 1.282 57.435 56.100 0.087 0.000 0.952 167 R CB -0.671 29.655 30.300 0.045 0.000 0.850 167 R HN 0.386 nan 8.270 nan 0.000 0.433 168 I N 0.004 120.615 120.570 0.068 0.000 2.127 168 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 168 I C 2.110 178.277 176.117 0.084 0.000 1.075 168 I CA 1.617 62.953 61.300 0.061 0.000 1.334 168 I CB -0.441 37.586 38.000 0.045 0.000 1.040 168 I HN 0.201 nan 8.210 nan 0.000 0.405 169 F N 1.790 121.733 119.950 -0.012 0.000 2.120 169 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 169 F C 2.284 178.069 175.800 -0.026 0.000 1.095 169 F CA 1.783 59.771 58.000 -0.019 0.000 1.249 169 F CB -0.253 38.730 39.000 -0.027 0.000 0.995 169 F HN -0.077 nan 8.300 nan 0.000 0.480 170 I N -0.114 120.466 120.570 0.017 0.000 2.394 170 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 170 I C 1.873 177.923 176.117 -0.111 0.000 1.136 170 I CA 1.417 62.665 61.300 -0.087 0.000 1.425 170 I CB -0.542 37.475 38.000 0.029 0.000 1.079 170 I HN 0.212 nan 8.210 nan 0.000 0.425 171 E N -0.135 120.033 120.200 -0.053 0.000 2.474 171 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 171 E C 1.711 178.278 176.600 -0.056 0.000 1.041 171 E CA 1.134 57.514 56.400 -0.034 0.000 0.874 171 E CB 0.317 30.027 29.700 0.015 0.000 0.914 171 E HN 0.572 nan 8.360 nan 0.000 0.498 172 T N -2.683 111.811 114.554 -0.100 0.000 3.010 172 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 172 T C 1.597 176.206 174.700 -0.152 0.000 0.963 172 T CA -0.251 61.794 62.100 -0.092 0.000 0.952 172 T CB 0.209 69.049 68.868 -0.046 0.000 1.182 172 T HN -0.093 nan 8.240 nan 0.000 0.495 173 I N 1.413 121.804 120.570 -0.299 0.000 2.729 173 I HA 0.319 4.489 4.170 -0.000 0.000 0.256 173 I C 2.453 178.339 176.117 -0.386 0.000 1.115 173 I CA 0.372 61.449 61.300 -0.372 0.000 1.446 173 I CB -1.238 36.409 38.000 -0.588 0.000 1.176 173 I HN 0.201 nan 8.210 nan 0.000 0.446 174 L N 2.017 122.923 121.223 -0.528 0.000 2.081 174 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 174 L C -0.233 176.537 176.870 -0.167 0.000 1.080 174 L CA 1.683 56.325 54.840 -0.331 0.000 0.754 174 L CB -2.196 39.684 42.059 -0.299 0.000 0.893 174 L HN 0.195 nan 8.230 nan 0.000 0.433 175 P HA -0.182 nan 4.420 nan 0.000 0.221 175 P C 1.123 178.388 177.300 -0.058 0.000 1.145 175 P CA 1.352 64.408 63.100 -0.073 0.000 0.795 175 P CB -0.087 31.578 31.700 -0.058 0.000 0.775 176 K N -0.436 119.918 120.400 -0.077 0.000 2.283 176 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 176 K C 1.757 178.335 176.600 -0.038 0.000 1.048 176 K CA 1.024 57.279 56.287 -0.052 0.000 0.948 176 K CB -0.231 32.234 32.500 -0.059 0.000 0.742 176 K HN 0.275 nan 8.250 nan 0.000 0.458 177 M N -0.381 119.191 119.600 -0.046 0.000 2.475 177 M HA 0.194 4.674 4.480 -0.000 0.000 0.261 177 M C 0.671 176.963 176.300 -0.014 0.000 1.177 177 M CA 0.252 55.537 55.300 -0.025 0.000 0.979 177 M CB 0.698 33.282 32.600 -0.026 0.000 1.482 177 M HN 0.282 nan 8.290 nan 0.000 0.484 178 G N 2.223 111.014 108.800 -0.014 0.000 2.166 178 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 178 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 178 G C 0.088 174.995 174.900 0.012 0.000 0.986 178 G CA -0.008 45.093 45.100 0.002 0.000 0.683 178 G HN 0.538 nan 8.290 nan 0.000 0.527 179 I N 1.699 122.265 120.570 -0.006 0.000 2.452 179 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 179 I C 1.040 177.160 176.117 0.005 0.000 1.079 179 I CA 0.402 61.703 61.300 0.002 0.000 1.387 179 I CB 1.260 39.242 38.000 -0.029 0.000 1.404 179 I HN 0.170 nan 8.210 nan 0.000 0.522 180 T N 5.345 119.937 114.554 0.063 0.000 2.929 180 T HA 0.821 5.171 4.350 -0.000 0.000 0.284 180 T C -0.499 174.154 174.700 -0.079 0.000 1.014 180 T CA -0.502 61.657 62.100 0.099 0.000 1.051 180 T CB 1.301 70.322 68.868 0.255 0.000 1.028 180 T HN 0.674 nan 8.240 nan 0.000 0.485 181 A N 2.291 125.048 122.820 -0.105 0.000 2.454 181 A HA 0.734 5.054 4.320 -0.000 0.000 0.302 181 A C -0.331 177.212 177.584 -0.068 0.000 1.079 181 A CA -0.757 51.101 52.037 -0.299 0.000 0.731 181 A CB 1.909 20.837 19.000 -0.120 0.000 1.299 181 A HN 0.775 nan 8.150 nan 0.000 0.413 182 T N 1.347 115.864 114.554 -0.061 0.000 2.815 182 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 182 T C -0.807 173.975 174.700 0.137 0.000 1.000 182 T CA -0.179 62.021 62.100 0.167 0.000 0.958 182 T CB 0.914 69.992 68.868 0.351 0.000 0.944 182 T HN 0.493 nan 8.240 nan 0.000 0.442 183 V N 6.536 126.530 119.914 0.134 0.000 2.383 183 V HA 0.550 4.669 4.120 -0.000 0.000 0.275 183 V C 0.310 176.487 176.094 0.139 0.000 1.036 183 V CA -0.684 61.698 62.300 0.137 0.000 0.889 183 V CB 0.359 32.261 31.823 0.132 0.000 0.985 183 V HN 0.796 nan 8.190 nan 0.000 0.459 184 I N 0.631 121.290 120.570 0.147 0.000 3.067 184 I HA 0.672 4.842 4.170 -0.000 0.000 0.312 184 I C -0.258 175.931 176.117 0.120 0.000 1.073 184 I CA -0.831 60.543 61.300 0.124 0.000 1.016 184 I CB 1.950 40.014 38.000 0.107 0.000 1.227 184 I HN 0.472 nan 8.210 nan 0.000 0.456 185 D N 3.054 123.512 120.400 0.096 0.000 2.304 185 D HA 0.232 4.872 4.640 -0.000 0.000 0.250 185 D C -1.847 174.506 176.300 0.089 0.000 1.107 185 D CA -1.595 52.457 54.000 0.086 0.000 0.885 185 D CB 2.013 42.854 40.800 0.068 0.000 1.192 185 D HN 0.316 nan 8.370 nan 0.000 0.436 186 P HA -0.204 nan 4.420 nan 0.000 0.217 186 P C 0.788 178.136 177.300 0.080 0.000 1.158 186 P CA 2.014 65.174 63.100 0.099 0.000 0.887 186 P CB 0.164 31.913 31.700 0.082 0.000 0.792 187 A N -1.138 121.716 122.820 0.057 0.000 1.935 187 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 187 A C 1.349 178.955 177.584 0.035 0.000 1.178 187 A CA 0.556 52.621 52.037 0.046 0.000 0.640 187 A CB -1.193 17.831 19.000 0.040 0.000 0.825 187 A HN 0.072 nan 8.150 nan 0.000 0.447 188 D N 0.927 121.348 120.400 0.034 0.000 2.449 188 D HA 0.094 4.734 4.640 -0.000 0.000 0.278 188 D C 1.059 177.358 176.300 -0.002 0.000 1.417 188 D CA 0.220 54.233 54.000 0.021 0.000 1.192 188 D CB 0.384 41.202 40.800 0.031 0.000 1.129 188 D HN 0.079 nan 8.370 nan 0.000 0.539 189 V N 3.467 123.374 119.914 -0.011 0.000 2.591 189 V HA -0.051 4.069 4.120 -0.000 0.000 0.249 189 V C 2.491 178.558 176.094 -0.044 0.000 1.053 189 V CA 1.562 63.837 62.300 -0.043 0.000 1.068 189 V CB -0.303 31.501 31.823 -0.030 0.000 0.689 189 V HN 0.603 nan 8.190 nan 0.000 0.462 190 G N 0.216 109.003 108.800 -0.021 0.000 2.418 190 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 190 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 190 G C 1.795 176.685 174.900 -0.018 0.000 1.158 190 G CA 1.079 46.168 45.100 -0.017 0.000 0.771 190 G HN 0.575 nan 8.290 nan 0.000 0.545 191 A N 0.523 123.338 122.820 -0.009 0.000 1.892 191 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 191 A C 2.388 179.963 177.584 -0.015 0.000 1.188 191 A CA 1.853 53.892 52.037 0.002 0.000 0.631 191 A CB -0.533 18.480 19.000 0.022 0.000 0.822 191 A HN 0.483 nan 8.150 nan 0.000 0.447 192 L N -0.130 121.057 121.223 -0.059 0.000 1.994 192 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 192 L C 2.336 179.152 176.870 -0.090 0.000 1.071 192 L CA 2.763 57.528 54.840 -0.125 0.000 0.745 192 L CB -0.639 41.256 42.059 -0.274 0.000 0.892 192 L HN 0.594 nan 8.230 nan 0.000 0.431 193 E N -0.957 119.198 120.200 -0.075 0.000 2.118 193 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 193 E C 2.159 178.744 176.600 -0.026 0.000 0.992 193 E CA 1.489 57.860 56.400 -0.049 0.000 0.804 193 E CB -0.194 29.483 29.700 -0.039 0.000 0.741 193 E HN 0.459 nan 8.360 nan 0.000 0.458 194 L N 0.604 121.817 121.223 -0.017 0.000 2.005 194 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 194 L C 2.274 179.144 176.870 0.000 0.000 1.072 194 L CA 2.207 57.043 54.840 -0.005 0.000 0.744 194 L CB -0.832 41.228 42.059 0.001 0.000 0.895 194 L HN 0.132 nan 8.230 nan 0.000 0.433 195 A N -0.663 122.164 122.820 0.012 0.000 1.940 195 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 195 A C 2.156 179.758 177.584 0.030 0.000 1.176 195 A CA 1.753 53.812 52.037 0.035 0.000 0.631 195 A CB -0.944 18.108 19.000 0.085 0.000 0.814 195 A HN 0.442 nan 8.150 nan 0.000 0.446 196 L N 0.130 121.362 121.223 0.014 0.000 2.191 196 L HA -0.118 4.221 4.340 -0.000 0.000 0.212 196 L C 1.821 178.698 176.870 0.012 0.000 1.103 196 L CA 1.580 56.430 54.840 0.015 0.000 0.769 196 L CB -1.216 40.835 42.059 -0.012 0.000 0.908 196 L HN 0.455 nan 8.230 nan 0.000 0.438 197 N N -1.475 117.226 118.700 0.001 0.000 2.436 197 N HA -0.038 4.702 4.740 -0.000 0.000 0.178 197 N C 1.561 177.065 175.510 -0.010 0.000 1.026 197 N CA 0.295 53.343 53.050 -0.002 0.000 0.880 197 N CB 0.309 38.794 38.487 -0.004 0.000 1.061 197 N HN 0.459 nan 8.380 nan 0.000 0.434 198 Q N 1.226 121.016 119.800 -0.018 0.000 1.891 198 Q HA -0.082 4.258 4.340 -0.000 0.000 0.214 198 Q C 0.270 176.236 176.000 -0.055 0.000 0.995 198 Q CA 1.221 57.004 55.803 -0.033 0.000 0.866 198 Q CB -0.250 28.465 28.738 -0.038 0.000 0.931 198 Q HN 0.119 nan 8.270 nan 0.000 0.422 199 K N 0.970 121.310 120.400 -0.100 0.000 2.127 199 K HA 0.206 4.526 4.320 -0.000 0.000 0.240 199 K C -0.202 176.360 176.600 -0.063 0.000 1.024 199 K CA -0.400 55.796 56.287 -0.151 0.000 0.918 199 K CB 0.590 32.837 32.500 -0.423 0.000 1.108 199 K HN -0.095 nan 8.250 nan 0.000 0.485 200 K N 1.827 122.209 120.400 -0.031 0.000 2.206 200 K HA 0.148 4.468 4.320 -0.000 0.000 0.268 200 K C -0.941 175.723 176.600 0.107 0.000 1.111 200 K CA -0.305 56.004 56.287 0.037 0.000 0.955 200 K CB 0.209 32.730 32.500 0.036 0.000 1.406 200 K HN 0.330 nan 8.250 nan 0.000 0.427 201 V N 4.362 124.359 119.914 0.139 0.000 2.599 201 V HA -0.073 4.046 4.120 -0.000 0.000 0.300 201 V C 1.162 177.351 176.094 0.159 0.000 1.034 201 V CA 0.371 62.795 62.300 0.207 0.000 1.115 201 V CB 0.786 32.727 31.823 0.196 0.000 0.934 201 V HN 0.787 nan 8.190 nan 0.000 0.485 202 N N 2.850 121.645 118.700 0.158 0.000 2.368 202 N HA 0.318 5.058 4.740 -0.000 0.000 0.178 202 N C -0.022 175.568 175.510 0.133 0.000 1.021 202 N CA 0.259 53.383 53.050 0.123 0.000 0.875 202 N CB 0.418 38.966 38.487 0.101 0.000 1.020 202 N HN 0.653 nan 8.380 nan 0.000 0.433 203 L N -1.049 120.264 121.223 0.151 0.000 2.545 203 L HA 0.464 4.804 4.340 -0.000 0.000 0.258 203 L C -1.992 175.026 176.870 0.246 0.000 0.942 203 L CA -0.916 54.032 54.840 0.180 0.000 0.855 203 L CB 1.498 43.638 42.059 0.135 0.000 1.374 203 L HN -0.132 nan 8.230 nan 0.000 0.411 204 F N 5.055 125.074 119.950 0.115 0.000 2.411 204 F HA 0.630 5.157 4.527 -0.000 0.000 0.352 204 F C -1.557 174.340 175.800 0.163 0.000 1.123 204 F CA -1.054 57.012 58.000 0.111 0.000 1.044 204 F CB 1.241 40.279 39.000 0.062 0.000 1.135 204 F HN 0.427 nan 8.300 nan 0.000 0.461 205 F N 5.798 125.398 119.950 -0.583 0.000 2.520 205 F HA 0.699 5.225 4.527 -0.000 0.000 0.322 205 F C -0.638 174.766 175.800 -0.660 0.000 1.103 205 F CA -0.071 57.617 58.000 -0.519 0.000 0.926 205 F CB 1.748 40.624 39.000 -0.206 0.000 1.154 205 F HN 0.650 nan 8.300 nan 0.000 0.453 206 T N 4.191 117.901 114.554 -1.407 0.000 2.722 206 T HA 0.317 4.667 4.350 -0.000 0.000 0.314 206 T C -1.940 172.264 174.700 -0.826 0.000 1.675 206 T CA -0.789 60.721 62.100 -0.983 0.000 1.003 206 T CB 1.313 69.811 68.868 -0.616 0.000 1.602 206 T HN 0.791 nan 8.240 nan 0.000 0.496 207 E N 0.766 120.700 120.200 -0.443 0.000 2.235 207 E HA 0.712 5.062 4.350 -0.000 0.000 0.265 207 E C -1.073 175.463 176.600 -0.105 0.000 0.940 207 E CA -1.052 55.204 56.400 -0.239 0.000 0.819 207 E CB 2.003 31.661 29.700 -0.070 0.000 1.206 207 E HN 0.494 nan 8.360 nan 0.000 0.409 208 S N 1.670 117.342 115.700 -0.046 0.000 2.599 208 S HA 0.326 4.796 4.470 -0.000 0.000 0.269 208 S C -2.868 171.744 174.600 0.021 0.000 1.135 208 S CA -1.012 57.181 58.200 -0.012 0.000 1.027 208 S CB 1.073 64.259 63.200 -0.024 0.000 1.129 208 S HN 0.312 nan 8.310 nan 0.000 0.458 209 P HA 0.227 nan 4.420 nan 0.000 0.270 209 P C -0.123 177.148 177.300 -0.048 0.000 1.227 209 P CA -0.051 63.022 63.100 -0.044 0.000 0.788 209 P CB 0.467 32.076 31.700 -0.151 0.000 0.926 210 T N 0.534 115.026 114.554 -0.104 0.000 2.927 210 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 210 T C -0.185 174.369 174.700 -0.243 0.000 0.998 210 T CA -0.361 61.702 62.100 -0.062 0.000 1.019 210 T CB 0.027 68.901 68.868 0.011 0.000 1.061 210 T HN 0.364 nan 8.240 nan 0.000 0.518 211 N N 1.415 120.099 118.700 -0.028 0.000 2.372 211 N HA 0.476 5.215 4.740 -0.000 0.000 0.291 211 N C -2.098 173.334 175.510 -0.131 0.000 1.024 211 N CA -1.877 51.153 53.050 -0.034 0.000 0.873 211 N CB 1.853 40.609 38.487 0.448 0.000 1.206 211 N HN 0.203 nan 8.380 nan 0.000 0.486 212 P HA 0.215 nan 4.420 nan 0.000 0.275 212 P C -0.305 176.652 177.300 -0.571 0.000 1.310 212 P CA 0.087 62.896 63.100 -0.485 0.000 0.904 212 P CB 0.113 31.507 31.700 -0.511 0.000 1.381 213 F N 0.454 120.249 119.950 -0.258 0.000 2.693 213 F HA 0.270 4.797 4.527 -0.000 0.000 0.303 213 F C 1.185 176.977 175.800 -0.012 0.000 1.143 213 F CA -0.620 57.214 58.000 -0.275 0.000 1.389 213 F CB -1.049 37.761 39.000 -0.317 0.000 1.060 213 F HN -0.295 nan 8.300 nan 0.000 0.535 214 L N 0.372 121.566 121.223 -0.049 0.000 3.941 214 L HA -0.315 4.025 4.340 -0.000 0.000 0.455 214 L C 0.434 177.383 176.870 0.132 0.000 1.179 214 L CA 0.193 54.966 54.840 -0.111 0.000 0.782 214 L CB -1.438 40.524 42.059 -0.162 0.000 1.679 214 L HN 0.135 nan 8.230 nan 0.000 0.871 215 R N -0.223 120.382 120.500 0.176 0.000 2.543 215 R HA 0.410 4.750 4.340 -0.000 0.000 0.277 215 R C 0.089 176.469 176.300 0.134 0.000 1.074 215 R CA -0.206 56.028 56.100 0.224 0.000 1.076 215 R CB 0.890 31.273 30.300 0.138 0.000 0.993 215 R HN 0.265 nan 8.270 nan 0.000 0.459 216 C N 1.429 120.824 119.300 0.159 0.000 2.399 216 C HA 0.661 5.121 4.460 -0.000 0.000 0.348 216 C C 0.186 175.204 174.990 0.047 0.000 1.183 216 C CA -0.740 58.319 59.018 0.068 0.000 2.023 216 C CB 1.811 29.578 27.740 0.044 0.000 2.361 216 C HN 0.458 nan 8.230 nan 0.000 0.521 217 V N 1.397 121.331 119.914 0.032 0.000 2.588 217 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 217 V C -0.267 175.843 176.094 0.026 0.000 1.042 217 V CA -0.189 62.139 62.300 0.047 0.000 0.877 217 V CB 1.758 33.637 31.823 0.093 0.000 0.996 217 V HN 0.893 nan 8.190 nan 0.000 0.425 218 D N 4.106 124.517 120.400 0.018 0.000 2.429 218 D HA 0.109 4.749 4.640 -0.000 0.000 0.253 218 D C 1.201 177.511 176.300 0.016 0.000 1.294 218 D CA 0.379 54.383 54.000 0.006 0.000 1.063 218 D CB 0.431 41.235 40.800 0.008 0.000 1.096 218 D HN 0.494 nan 8.370 nan 0.000 0.516 219 I N 2.110 122.690 120.570 0.017 0.000 2.091 219 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 219 I C 2.411 178.530 176.117 0.004 0.000 1.061 219 I CA 1.115 62.427 61.300 0.021 0.000 1.317 219 I CB -0.159 37.848 38.000 0.011 0.000 1.031 219 I HN 0.447 nan 8.210 nan 0.000 0.401 220 E N 0.708 120.908 120.200 0.000 0.000 2.048 220 E HA -0.316 4.033 4.350 -0.000 0.000 0.202 220 E C 2.190 178.779 176.600 -0.018 0.000 1.021 220 E CA 2.111 58.508 56.400 -0.004 0.000 0.825 220 E CB -0.178 29.524 29.700 0.003 0.000 0.756 220 E HN 0.303 nan 8.360 nan 0.000 0.454 221 L N 0.543 121.758 121.223 -0.013 0.000 1.955 221 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 221 L C 2.461 179.300 176.870 -0.053 0.000 1.072 221 L CA 1.605 56.431 54.840 -0.023 0.000 0.755 221 L CB -0.907 41.144 42.059 -0.012 0.000 0.888 221 L HN 0.048 nan 8.230 nan 0.000 0.432 222 V N -0.413 119.469 119.914 -0.053 0.000 2.317 222 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 222 V C 2.667 178.688 176.094 -0.121 0.000 1.065 222 V CA 2.066 64.308 62.300 -0.096 0.000 1.049 222 V CB -0.668 31.142 31.823 -0.021 0.000 0.651 222 V HN 0.616 nan 8.190 nan 0.000 0.450 223 S N -1.106 114.522 115.700 -0.120 0.000 2.356 223 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 223 S C 1.985 176.366 174.600 -0.364 0.000 1.032 223 S CA 1.900 59.925 58.200 -0.291 0.000 1.005 223 S CB -0.289 62.780 63.200 -0.219 0.000 0.867 223 S HN 0.558 nan 8.310 nan 0.000 0.449 224 K N 0.909 121.214 120.400 -0.158 0.000 2.020 224 K HA -0.062 4.258 4.320 -0.000 0.000 0.212 224 K C 2.003 178.573 176.600 -0.050 0.000 1.050 224 K CA 1.300 57.548 56.287 -0.065 0.000 0.929 224 K CB -0.374 32.112 32.500 -0.023 0.000 0.714 224 K HN 0.269 nan 8.250 nan 0.000 0.443 225 L N 0.161 121.341 121.223 -0.071 0.000 2.042 225 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 225 L C 2.654 179.497 176.870 -0.045 0.000 1.076 225 L CA 1.101 55.906 54.840 -0.058 0.000 0.749 225 L CB -0.756 41.251 42.059 -0.088 0.000 0.893 225 L HN 0.387 nan 8.230 nan 0.000 0.432 226 C N -0.609 118.642 119.300 -0.081 0.000 2.455 226 C HA -0.182 4.278 4.460 -0.000 0.000 0.281 226 C C 2.658 177.705 174.990 0.095 0.000 1.237 226 C CA 0.772 59.780 59.018 -0.017 0.000 1.726 226 C CB -1.184 26.538 27.740 -0.030 0.000 2.068 226 C HN 0.515 nan 8.230 nan 0.000 0.466 227 H N -0.207 118.886 119.070 0.038 0.000 2.460 227 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 227 H C 2.231 177.575 175.328 0.026 0.000 1.103 227 H CA 1.301 57.370 56.048 0.036 0.000 1.292 227 H CB -0.084 29.699 29.762 0.034 0.000 1.376 227 H HN 0.620 nan 8.280 nan 0.000 0.531 228 E N 0.660 120.941 120.200 0.134 0.000 2.150 228 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 228 E C 1.159 177.796 176.600 0.061 0.000 0.985 228 E CA 0.732 57.178 56.400 0.076 0.000 0.814 228 E CB 0.329 30.055 29.700 0.043 0.000 0.752 228 E HN 0.308 nan 8.360 nan 0.000 0.466 229 K N -1.040 119.399 120.400 0.065 0.000 2.399 229 K HA 0.145 4.464 4.320 -0.000 0.000 0.204 229 K C 0.730 177.371 176.600 0.070 0.000 1.023 229 K CA 0.624 56.944 56.287 0.055 0.000 1.127 229 K CB 1.448 33.973 32.500 0.042 0.000 0.856 229 K HN 0.235 nan 8.250 nan 0.000 0.514 230 G N 1.454 110.308 108.800 0.090 0.000 2.159 230 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 230 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 230 G C 0.338 175.309 174.900 0.117 0.000 0.977 230 G CA 0.323 45.477 45.100 0.089 0.000 0.652 230 G HN 0.512 nan 8.290 nan 0.000 0.531 231 A N -0.355 122.553 122.820 0.146 0.000 2.304 231 A HA 0.803 5.123 4.320 -0.000 0.000 0.271 231 A C 0.540 178.262 177.584 0.230 0.000 1.091 231 A CA -0.193 51.944 52.037 0.166 0.000 0.812 231 A CB 0.636 19.729 19.000 0.155 0.000 1.056 231 A HN 0.740 nan 8.150 nan 0.000 0.489 232 L N 0.841 122.190 121.223 0.210 0.000 2.352 232 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 232 L C -0.838 176.175 176.870 0.238 0.000 1.034 232 L CA -0.795 54.181 54.840 0.228 0.000 0.806 232 L CB 1.825 43.980 42.059 0.160 0.000 1.244 232 L HN 0.421 nan 8.230 nan 0.000 0.447 233 V N 1.184 121.235 119.914 0.229 0.000 2.483 233 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 233 V C -0.707 175.457 176.094 0.117 0.000 1.027 233 V CA -0.602 61.811 62.300 0.187 0.000 0.855 233 V CB 1.800 33.710 31.823 0.147 0.000 0.995 233 V HN 0.831 nan 8.190 nan 0.000 0.424 234 C N 7.427 126.761 119.300 0.058 0.000 2.340 234 C HA 0.717 5.177 4.460 -0.000 0.000 0.323 234 C C -0.661 174.235 174.990 -0.157 0.000 1.260 234 C CA -0.437 58.610 59.018 0.048 0.000 1.464 234 C CB -0.016 27.870 27.740 0.243 0.000 2.156 234 C HN 0.724 nan 8.230 nan 0.000 0.476 235 I N 5.108 125.593 120.570 -0.142 0.000 2.404 235 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 235 I C -0.078 175.890 176.117 -0.249 0.000 0.992 235 I CA -0.026 61.128 61.300 -0.243 0.000 1.149 235 I CB 1.577 39.494 38.000 -0.137 0.000 1.315 235 I HN 0.655 nan 8.210 nan 0.000 0.446 236 D N 5.010 125.207 120.400 -0.339 0.000 2.500 236 D HA 0.289 4.929 4.640 -0.000 0.000 0.219 236 D C 1.000 177.158 176.300 -0.236 0.000 1.137 236 D CA -0.250 53.593 54.000 -0.261 0.000 0.946 236 D CB 0.806 41.475 40.800 -0.217 0.000 1.022 236 D HN 0.735 nan 8.370 nan 0.000 0.518 237 G N 2.449 111.019 108.800 -0.383 0.000 3.379 237 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.253 237 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.253 237 G C 1.316 176.098 174.900 -0.197 0.000 1.262 237 G CA -0.074 44.859 45.100 -0.278 0.000 0.959 237 G HN 0.426 nan 8.290 nan 0.000 0.524 238 T N 1.028 115.504 114.554 -0.130 0.000 2.597 238 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 238 T C 1.887 176.764 174.700 0.296 0.000 1.053 238 T CA 1.309 63.471 62.100 0.103 0.000 1.165 238 T CB -0.330 68.526 68.868 -0.020 0.000 0.863 238 T HN 0.308 nan 8.240 nan 0.000 0.427 239 F N 1.335 121.451 119.950 0.276 0.000 2.216 239 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 239 F C 2.509 178.359 175.800 0.084 0.000 1.085 239 F CA 0.771 58.940 58.000 0.283 0.000 1.326 239 F CB -0.671 38.393 39.000 0.105 0.000 1.027 239 F HN 0.158 nan 8.300 nan 0.000 0.497 240 A N -1.353 121.596 122.820 0.214 0.000 1.855 240 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 240 A C 0.877 178.449 177.584 -0.018 0.000 1.195 240 A CA 1.456 53.528 52.037 0.058 0.000 0.610 240 A CB -0.645 18.386 19.000 0.051 0.000 0.837 240 A HN 0.245 nan 8.150 nan 0.000 0.444 241 T N -1.266 113.366 114.554 0.130 0.000 0.542 241 T HA -0.065 4.285 4.350 -0.000 0.000 0.774 241 T C -2.395 172.346 174.700 0.068 0.000 0.992 241 T CA 0.154 62.299 62.100 0.075 0.000 4.076 241 T CB -0.409 68.365 68.868 -0.157 0.000 2.302 241 T HN 0.246 nan 8.240 nan 0.000 0.398 242 P HA -0.014 nan 4.420 nan 0.000 0.229 242 P C 1.465 178.741 177.300 -0.040 0.000 1.150 242 P CA 0.912 63.998 63.100 -0.023 0.000 0.765 242 P CB 0.062 31.685 31.700 -0.128 0.000 0.783 243 L N -0.927 120.260 121.223 -0.059 0.000 2.162 243 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 243 L C 2.075 178.900 176.870 -0.076 0.000 1.086 243 L CA 0.964 55.766 54.840 -0.063 0.000 0.778 243 L CB -0.703 41.320 42.059 -0.059 0.000 0.928 243 L HN -0.058 nan 8.230 nan 0.000 0.446 244 N N 0.094 118.738 118.700 -0.093 0.000 2.446 244 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 244 N C 0.273 175.719 175.510 -0.106 0.000 1.054 244 N CA 0.357 53.330 53.050 -0.129 0.000 0.905 244 N CB 0.320 38.711 38.487 -0.161 0.000 0.973 244 N HN 0.495 nan 8.380 nan 0.000 0.448 245 Q N -1.067 118.699 119.800 -0.055 0.000 2.527 245 Q HA 0.239 4.579 4.340 -0.000 0.000 0.280 245 Q C -1.695 174.303 176.000 -0.004 0.000 0.977 245 Q CA -0.836 54.946 55.803 -0.036 0.000 0.837 245 Q CB 1.196 29.915 28.738 -0.032 0.000 1.454 245 Q HN -0.260 nan 8.270 nan 0.000 0.387 246 K N 1.807 122.204 120.400 -0.004 0.000 2.602 246 K HA 0.354 4.674 4.320 -0.000 0.000 0.201 246 K C 0.510 177.120 176.600 0.017 0.000 1.070 246 K CA 0.300 56.593 56.287 0.011 0.000 1.026 246 K CB 1.225 33.726 32.500 0.002 0.000 1.534 246 K HN 0.730 nan 8.250 nan 0.000 0.560 247 A N 1.833 124.666 122.820 0.022 0.000 1.971 247 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 247 A C 1.972 179.573 177.584 0.027 0.000 1.182 247 A CA 1.431 53.477 52.037 0.015 0.000 0.649 247 A CB -0.388 18.612 19.000 0.001 0.000 0.818 247 A HN 0.556 nan 8.150 nan 0.000 0.458 248 L N -1.370 119.875 121.223 0.036 0.000 2.056 248 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 248 L C 3.040 179.934 176.870 0.040 0.000 1.078 248 L CA 1.184 56.050 54.840 0.043 0.000 0.749 248 L CB -0.508 41.576 42.059 0.042 0.000 0.901 248 L HN 0.479 nan 8.230 nan 0.000 0.433 249 A N -0.550 122.287 122.820 0.029 0.000 2.066 249 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 249 A C 2.052 179.652 177.584 0.026 0.000 1.157 249 A CA 0.812 52.864 52.037 0.024 0.000 0.670 249 A CB -0.365 18.643 19.000 0.013 0.000 0.804 249 A HN 0.398 nan 8.150 nan 0.000 0.453 250 L N -1.756 119.481 121.223 0.024 0.000 2.554 250 L HA 0.159 4.498 4.340 -0.000 0.000 0.226 250 L C 1.715 178.603 176.870 0.030 0.000 1.137 250 L CA 0.766 55.618 54.840 0.020 0.000 0.863 250 L CB -0.059 42.007 42.059 0.011 0.000 0.985 250 L HN 0.591 nan 8.230 nan 0.000 0.451 251 G N -0.714 108.117 108.800 0.050 0.000 2.296 251 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.188 251 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.188 251 G C 0.438 175.405 174.900 0.112 0.000 1.000 251 G CA -0.176 44.973 45.100 0.083 0.000 0.672 251 G HN 0.384 nan 8.290 nan 0.000 0.483 252 A N 0.520 123.384 122.820 0.074 0.000 2.466 252 A HA 0.501 4.821 4.320 -0.000 0.000 0.238 252 A C 1.166 178.828 177.584 0.130 0.000 1.074 252 A CA 1.083 53.171 52.037 0.085 0.000 0.774 252 A CB 0.270 19.297 19.000 0.046 0.000 1.015 252 A HN 0.193 nan 8.150 nan 0.000 0.498 253 D N 0.096 120.591 120.400 0.158 0.000 2.201 253 D HA 0.149 4.789 4.640 -0.000 0.000 0.209 253 D C 0.025 176.379 176.300 0.089 0.000 0.961 253 D CA 1.253 55.338 54.000 0.142 0.000 0.861 253 D CB 0.089 40.991 40.800 0.171 0.000 0.997 253 D HN 0.459 nan 8.370 nan 0.000 0.486 254 L N 0.380 121.652 121.223 0.082 0.000 2.431 254 L HA 0.429 4.768 4.340 -0.000 0.000 0.266 254 L C -0.922 175.974 176.870 0.043 0.000 0.978 254 L CA -0.814 54.063 54.840 0.062 0.000 0.822 254 L CB 3.439 45.539 42.059 0.068 0.000 1.310 254 L HN -0.325 nan 8.230 nan 0.000 0.409 255 V N 4.775 124.711 119.914 0.038 0.000 2.443 255 V HA 0.655 4.775 4.120 -0.000 0.000 0.293 255 V C -0.983 175.124 176.094 0.022 0.000 1.021 255 V CA -0.449 61.855 62.300 0.006 0.000 0.848 255 V CB 1.742 33.589 31.823 0.039 0.000 0.998 255 V HN 0.606 nan 8.190 nan 0.000 0.424 256 L N 5.381 126.573 121.223 -0.050 0.000 2.342 256 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 256 L C -0.322 176.441 176.870 -0.178 0.000 1.008 256 L CA 0.043 54.874 54.840 -0.015 0.000 0.818 256 L CB 1.987 44.064 42.059 0.031 0.000 1.296 256 L HN 0.647 nan 8.230 nan 0.000 0.427 257 H N 0.654 119.715 119.070 -0.016 0.000 3.024 257 H HA 0.530 5.086 4.556 -0.000 0.000 0.305 257 H C -0.953 174.337 175.328 -0.064 0.000 1.506 257 H CA -0.801 55.231 56.048 -0.026 0.000 1.324 257 H CB 2.140 31.894 29.762 -0.014 0.000 1.925 257 H HN 0.671 nan 8.280 nan 0.000 0.661 258 S N 0.125 115.865 115.700 0.067 0.000 2.279 258 S HA 0.356 4.826 4.470 -0.000 0.000 0.176 258 S C 0.842 175.400 174.600 -0.069 0.000 1.554 258 S CA -0.028 58.132 58.200 -0.068 0.000 1.242 258 S CB -0.106 62.981 63.200 -0.189 0.000 1.163 258 S HN 0.724 nan 8.310 nan 0.000 0.449 259 A N 2.640 125.434 122.820 -0.042 0.000 2.159 259 A HA -0.100 4.220 4.320 -0.000 0.000 0.222 259 A C 2.005 179.532 177.584 -0.096 0.000 1.163 259 A CA 2.395 54.400 52.037 -0.054 0.000 0.664 259 A CB -1.113 17.854 19.000 -0.055 0.000 0.803 259 A HN 0.720 nan 8.150 nan 0.000 0.470 260 T N -0.264 114.204 114.554 -0.145 0.000 2.881 260 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 260 T C 1.711 176.247 174.700 -0.273 0.000 1.068 260 T CA 1.498 63.482 62.100 -0.192 0.000 1.131 260 T CB -0.040 68.695 68.868 -0.223 0.000 0.871 260 T HN 0.520 nan 8.240 nan 0.000 0.479 261 K N 0.508 120.711 120.400 -0.328 0.000 2.564 261 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 261 K C 1.787 178.187 176.600 -0.333 0.000 1.073 261 K CA 0.470 56.458 56.287 -0.498 0.000 1.137 261 K CB -0.972 31.111 32.500 -0.695 0.000 1.490 261 K HN 0.203 nan 8.250 nan 0.000 0.466 262 F N 1.907 121.820 119.950 -0.062 0.000 2.149 262 F HA 0.039 4.566 4.527 -0.000 0.000 0.294 262 F C 2.484 178.269 175.800 -0.025 0.000 1.095 262 F CA 0.731 58.732 58.000 0.001 0.000 1.276 262 F CB -0.739 38.299 39.000 0.064 0.000 1.023 262 F HN -0.000 nan 8.300 nan 0.000 0.480 263 L N -0.407 120.899 121.223 0.139 0.000 2.013 263 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 263 L C 2.678 179.564 176.870 0.028 0.000 1.073 263 L CA 1.726 56.590 54.840 0.039 0.000 0.753 263 L CB -1.411 40.631 42.059 -0.028 0.000 0.890 263 L HN 0.300 nan 8.230 nan 0.000 0.432 264 G N -1.643 107.162 108.800 0.008 0.000 2.408 264 G HA2 0.032 3.992 3.960 -0.000 0.000 0.215 264 G HA3 0.032 3.992 3.960 -0.000 0.000 0.215 264 G C 1.333 176.304 174.900 0.118 0.000 1.156 264 G CA 0.637 45.755 45.100 0.030 0.000 0.793 264 G HN 0.561 nan 8.290 nan 0.000 0.535 265 G N -0.578 108.233 108.800 0.018 0.000 2.200 265 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 265 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 265 G C 0.657 175.401 174.900 -0.260 0.000 0.993 265 G CA 1.371 46.425 45.100 -0.077 0.000 0.701 265 G HN 0.694 nan 8.290 nan 0.000 0.524 266 H N -0.877 118.160 119.070 -0.056 0.000 3.078 266 H HA 0.259 4.815 4.556 -0.000 0.000 0.263 266 H C 1.134 176.419 175.328 -0.072 0.000 1.177 266 H CA -0.169 55.850 56.048 -0.047 0.000 1.128 266 H CB 0.419 30.159 29.762 -0.037 0.000 1.623 266 H HN 0.284 nan 8.280 nan 0.000 0.592 267 N N 2.185 120.867 118.700 -0.031 0.000 2.725 267 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 267 N C -0.698 174.774 175.510 -0.065 0.000 1.031 267 N CA 1.482 54.480 53.050 -0.087 0.000 0.720 267 N CB -1.026 37.391 38.487 -0.115 0.000 0.930 267 N HN 0.750 nan 8.380 nan 0.000 0.543 268 D N -2.421 117.955 120.400 -0.039 0.000 2.602 268 D HA 0.344 4.984 4.640 -0.000 0.000 0.265 268 D C -0.016 176.256 176.300 -0.047 0.000 1.454 268 D CA -0.299 53.677 54.000 -0.041 0.000 0.795 268 D CB 0.027 40.816 40.800 -0.018 0.000 1.140 268 D HN 0.107 nan 8.370 nan 0.000 0.486 269 V N -0.103 119.775 119.914 -0.060 0.000 3.106 269 V HA 0.370 4.489 4.120 -0.000 0.000 0.280 269 V C -2.005 174.042 176.094 -0.078 0.000 1.525 269 V CA -0.840 61.424 62.300 -0.060 0.000 0.999 269 V CB 1.997 33.793 31.823 -0.046 0.000 1.186 269 V HN 0.140 nan 8.190 nan 0.000 0.448 270 L N 4.821 125.998 121.223 -0.075 0.000 2.331 270 L HA 1.025 5.365 4.340 -0.000 0.000 0.275 270 L C 0.046 176.872 176.870 -0.074 0.000 1.022 270 L CA -0.314 54.474 54.840 -0.087 0.000 0.812 270 L CB 1.654 43.663 42.059 -0.083 0.000 1.257 270 L HN 1.028 nan 8.230 nan 0.000 0.435 271 A N 1.244 124.015 122.820 -0.082 0.000 2.594 271 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 271 A C -0.742 176.800 177.584 -0.070 0.000 1.056 271 A CA -0.209 51.788 52.037 -0.066 0.000 0.693 271 A CB 1.553 20.517 19.000 -0.059 0.000 1.278 271 A HN 0.765 nan 8.150 nan 0.000 0.408 272 G N -0.649 108.114 108.800 -0.062 0.000 2.432 272 G HA2 0.576 4.536 3.960 -0.000 0.000 0.331 272 G HA3 0.576 4.536 3.960 -0.000 0.000 0.331 272 G C -0.957 173.914 174.900 -0.048 0.000 1.170 272 G CA -0.462 44.601 45.100 -0.062 0.000 0.943 272 G HN 1.224 nan 8.290 nan 0.000 0.483 273 C N 1.372 120.661 119.300 -0.018 0.000 2.609 273 C HA 0.762 5.222 4.460 -0.000 0.000 0.313 273 C C -0.686 174.317 174.990 0.022 0.000 1.175 273 C CA -0.553 58.470 59.018 0.008 0.000 1.434 273 C CB 0.266 28.042 27.740 0.060 0.000 2.005 273 C HN 0.589 nan 8.230 nan 0.000 0.471 274 I N 4.671 125.245 120.570 0.006 0.000 2.560 274 I HA 0.282 4.452 4.170 -0.000 0.000 0.283 274 I C -0.439 175.689 176.117 0.019 0.000 1.115 274 I CA 0.150 61.458 61.300 0.013 0.000 1.066 274 I CB 1.743 39.730 38.000 -0.023 0.000 1.221 274 I HN 0.592 nan 8.210 nan 0.000 0.450 275 S N 3.596 119.324 115.700 0.045 0.000 2.532 275 S HA 0.999 5.469 4.470 -0.000 0.000 0.301 275 S C 0.097 174.721 174.600 0.039 0.000 1.083 275 S CA -0.724 57.499 58.200 0.039 0.000 1.025 275 S CB 2.599 65.828 63.200 0.049 0.000 1.056 275 S HN 0.983 nan 8.310 nan 0.000 0.494 276 G N 1.087 109.906 108.800 0.032 0.000 2.323 276 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 276 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 276 G C -3.573 171.343 174.900 0.027 0.000 1.278 276 G CA -0.785 44.336 45.100 0.034 0.000 0.860 276 G HN 0.515 nan 8.290 nan 0.000 0.504 277 P HA 0.257 nan 4.420 nan 0.000 0.272 277 P C 1.061 178.371 177.300 0.016 0.000 1.223 277 P CA -0.397 62.715 63.100 0.019 0.000 0.784 277 P CB 1.566 33.275 31.700 0.015 0.000 0.923 278 L N 2.271 123.503 121.223 0.015 0.000 1.989 278 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 278 L C 2.684 179.559 176.870 0.010 0.000 1.071 278 L CA 1.943 56.791 54.840 0.014 0.000 0.749 278 L CB -0.581 41.487 42.059 0.015 0.000 0.890 278 L HN 0.444 nan 8.230 nan 0.000 0.431 279 K N -0.437 119.967 120.400 0.007 0.000 2.189 279 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 279 K C 1.942 178.545 176.600 0.006 0.000 1.046 279 K CA 1.733 58.023 56.287 0.005 0.000 0.928 279 K CB -0.118 32.383 32.500 0.002 0.000 0.720 279 K HN 0.372 nan 8.250 nan 0.000 0.458 280 L N -0.572 120.657 121.223 0.009 0.000 2.185 280 L HA -0.086 4.254 4.340 -0.000 0.000 0.198 280 L C 2.384 179.258 176.870 0.008 0.000 1.079 280 L CA 0.414 55.261 54.840 0.012 0.000 0.780 280 L CB -0.454 41.618 42.059 0.021 0.000 0.955 280 L HN 0.004 nan 8.230 nan 0.000 0.462 281 V N 0.143 120.061 119.914 0.007 0.000 2.453 281 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 281 V C 2.764 178.851 176.094 -0.012 0.000 1.068 281 V CA 2.294 64.592 62.300 -0.002 0.000 1.070 281 V CB -0.129 31.696 31.823 0.003 0.000 0.664 281 V HN 0.683 nan 8.190 nan 0.000 0.461 282 S N -1.249 114.447 115.700 -0.007 0.000 2.383 282 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 282 S C 1.883 176.465 174.600 -0.029 0.000 1.026 282 S CA 1.270 59.460 58.200 -0.016 0.000 0.981 282 S CB -0.480 62.718 63.200 -0.003 0.000 0.818 282 S HN 0.696 nan 8.310 nan 0.000 0.472 283 E N 1.271 121.461 120.200 -0.015 0.000 2.110 283 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 283 E C 2.039 178.629 176.600 -0.016 0.000 0.988 283 E CA 1.182 57.574 56.400 -0.012 0.000 0.804 283 E CB -0.322 29.379 29.700 0.001 0.000 0.745 283 E HN 0.673 nan 8.360 nan 0.000 0.458 284 I N 0.417 120.976 120.570 -0.019 0.000 2.233 284 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 284 I C 2.698 178.799 176.117 -0.026 0.000 1.093 284 I CA 0.845 62.135 61.300 -0.017 0.000 1.380 284 I CB -0.263 37.720 38.000 -0.028 0.000 1.067 284 I HN -0.017 nan 8.210 nan 0.000 0.413 285 R N 1.493 121.952 120.500 -0.068 0.000 2.139 285 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 285 R C 1.949 178.054 176.300 -0.326 0.000 1.145 285 R CA 1.841 57.857 56.100 -0.140 0.000 0.976 285 R CB -0.246 29.968 30.300 -0.143 0.000 0.866 285 R HN 0.315 nan 8.270 nan 0.000 0.449 286 N N 0.368 118.948 118.700 -0.200 0.000 2.080 286 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 286 N C 1.489 176.982 175.510 -0.029 0.000 1.036 286 N CA 1.308 54.268 53.050 -0.151 0.000 0.846 286 N CB -0.396 38.059 38.487 -0.053 0.000 1.015 286 N HN 0.206 nan 8.380 nan 0.000 0.423 287 L N 0.529 121.761 121.223 0.016 0.000 2.131 287 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 287 L C 2.136 179.072 176.870 0.110 0.000 1.092 287 L CA 1.718 56.596 54.840 0.063 0.000 0.759 287 L CB -0.865 41.228 42.059 0.056 0.000 0.903 287 L HN 0.277 nan 8.230 nan 0.000 0.435 288 H N -0.947 118.124 119.070 0.001 0.000 2.352 288 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 288 H C 1.977 177.423 175.328 0.195 0.000 1.097 288 H CA 2.354 58.434 56.048 0.053 0.000 1.311 288 H CB -0.354 29.413 29.762 0.009 0.000 1.377 288 H HN 0.618 nan 8.280 nan 0.000 0.504 289 H N -1.239 117.866 119.070 0.059 0.000 2.543 289 H HA -0.012 4.544 4.556 -0.000 0.000 0.286 289 H C 1.638 177.050 175.328 0.140 0.000 1.037 289 H CA 0.748 56.871 56.048 0.125 0.000 1.250 289 H CB 0.363 30.239 29.762 0.189 0.000 1.373 289 H HN 0.397 nan 8.280 nan 0.000 0.580 290 I N -0.383 120.299 120.570 0.186 0.000 3.300 290 I HA -0.116 4.054 4.170 -0.000 0.000 0.279 290 I C 1.675 177.840 176.117 0.080 0.000 1.172 290 I CA 0.279 61.659 61.300 0.134 0.000 1.431 290 I CB 0.292 38.356 38.000 0.107 0.000 1.240 290 I HN 0.153 nan 8.210 nan 0.000 0.453 291 L N 1.011 122.271 121.223 0.060 0.000 2.376 291 L HA 0.071 4.410 4.340 -0.000 0.000 0.219 291 L C 1.197 178.074 176.870 0.012 0.000 1.133 291 L CA 0.697 55.564 54.840 0.045 0.000 0.816 291 L CB -0.958 41.139 42.059 0.065 0.000 0.933 291 L HN 0.503 nan 8.230 nan 0.000 0.449 292 G N 0.874 109.648 108.800 -0.044 0.000 2.359 292 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.298 292 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.298 292 G C 0.576 175.438 174.900 -0.064 0.000 1.030 292 G CA 0.196 45.243 45.100 -0.087 0.000 1.149 292 G HN 0.535 nan 8.290 nan 0.000 0.512 293 G N -0.452 108.321 108.800 -0.044 0.000 3.814 293 G HA2 0.680 4.640 3.960 -0.000 0.000 0.293 293 G HA3 0.680 4.640 3.960 -0.000 0.000 0.293 293 G C 0.861 175.868 174.900 0.179 0.000 1.243 293 G CA 0.872 46.030 45.100 0.095 0.000 1.053 293 G HN 1.661 nan 8.290 nan 0.000 0.562 294 A N 0.077 122.929 122.820 0.053 0.000 2.555 294 A HA 0.388 4.708 4.320 -0.000 0.000 0.233 294 A C 0.010 177.624 177.584 0.050 0.000 1.060 294 A CA 0.060 52.143 52.037 0.076 0.000 0.759 294 A CB 0.472 19.442 19.000 -0.049 0.000 0.995 294 A HN 0.762 nan 8.150 nan 0.000 0.506 295 L N 2.425 123.674 121.223 0.045 0.000 2.295 295 L HA 0.304 4.644 4.340 -0.000 0.000 0.285 295 L C 0.447 177.299 176.870 -0.029 0.000 1.035 295 L CA -0.430 54.412 54.840 0.002 0.000 0.806 295 L CB 0.988 43.047 42.059 -0.001 0.000 1.214 295 L HN 0.823 nan 8.230 nan 0.000 0.426 296 N N 5.269 123.948 118.700 -0.036 0.000 2.492 296 N HA 0.095 4.835 4.740 -0.000 0.000 0.262 296 N C -1.909 173.579 175.510 -0.036 0.000 1.202 296 N CA -1.087 51.935 53.050 -0.047 0.000 0.926 296 N CB 1.585 40.046 38.487 -0.043 0.000 1.078 296 N HN 0.485 nan 8.380 nan 0.000 0.454 297 P HA -0.141 nan 4.420 nan 0.000 0.216 297 P C 0.864 178.171 177.300 0.012 0.000 1.153 297 P CA 1.211 64.296 63.100 -0.024 0.000 0.858 297 P CB 0.248 31.925 31.700 -0.039 0.000 0.789 298 N N -0.542 118.156 118.700 -0.003 0.000 2.069 298 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 298 N C 1.723 177.262 175.510 0.048 0.000 1.031 298 N CA 1.717 54.778 53.050 0.018 0.000 0.852 298 N CB -0.740 37.739 38.487 -0.014 0.000 1.018 298 N HN 0.074 nan 8.380 nan 0.000 0.423 299 A N 1.058 123.885 122.820 0.011 0.000 1.933 299 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 299 A C 2.388 179.973 177.584 0.001 0.000 1.175 299 A CA 1.760 53.796 52.037 -0.001 0.000 0.628 299 A CB -0.664 18.323 19.000 -0.022 0.000 0.814 299 A HN 0.331 nan 8.150 nan 0.000 0.444 300 A N -1.520 121.305 122.820 0.008 0.000 1.933 300 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 300 A C 2.140 179.728 177.584 0.007 0.000 1.175 300 A CA 1.677 53.713 52.037 -0.001 0.000 0.628 300 A CB -0.762 18.238 19.000 0.000 0.000 0.814 300 A HN 0.735 nan 8.150 nan 0.000 0.444 301 Y N 0.256 120.525 120.300 -0.052 0.000 2.263 301 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 301 Y C 1.896 177.761 175.900 -0.059 0.000 1.130 301 Y CA 1.443 59.512 58.100 -0.052 0.000 1.179 301 Y CB -0.179 38.252 38.460 -0.049 0.000 0.998 301 Y HN 0.200 nan 8.280 nan 0.000 0.532 302 L N -0.402 120.808 121.223 -0.022 0.000 2.191 302 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 302 L C 2.101 178.873 176.870 -0.163 0.000 1.103 302 L CA 1.278 56.061 54.840 -0.095 0.000 0.769 302 L CB -0.387 41.658 42.059 -0.024 0.000 0.908 302 L HN 0.328 nan 8.230 nan 0.000 0.438 303 I N -0.692 119.797 120.570 -0.135 0.000 2.400 303 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 303 I C 2.329 178.350 176.117 -0.161 0.000 1.109 303 I CA 0.852 62.084 61.300 -0.113 0.000 1.425 303 I CB -0.032 37.919 38.000 -0.081 0.000 1.094 303 I HN 0.084 nan 8.210 nan 0.000 0.425 304 I N 0.504 120.942 120.570 -0.220 0.000 2.194 304 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 304 I C 2.795 178.729 176.117 -0.304 0.000 1.093 304 I CA 1.440 62.590 61.300 -0.249 0.000 1.355 304 I CB -0.399 37.435 38.000 -0.277 0.000 1.046 304 I HN 0.216 nan 8.210 nan 0.000 0.413 305 R N 0.786 121.017 120.500 -0.449 0.000 2.066 305 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 305 R C 2.367 178.545 176.300 -0.204 0.000 1.131 305 R CA 1.569 57.435 56.100 -0.390 0.000 0.955 305 R CB -0.554 29.445 30.300 -0.501 0.000 0.851 305 R HN 0.422 nan 8.270 nan 0.000 0.432 306 G N 0.561 109.263 108.800 -0.162 0.000 2.422 306 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 306 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 306 G C 1.379 176.309 174.900 0.050 0.000 1.146 306 G CA 0.567 45.675 45.100 0.013 0.000 0.769 306 G HN 0.256 nan 8.290 nan 0.000 0.547 307 M N 0.228 119.814 119.600 -0.024 0.000 2.630 307 M HA 0.077 4.557 4.480 -0.000 0.000 0.254 307 M C 2.042 178.340 176.300 -0.002 0.000 1.092 307 M CA 0.544 55.836 55.300 -0.015 0.000 1.087 307 M CB 0.084 32.646 32.600 -0.064 0.000 1.453 307 M HN 0.051 nan 8.290 nan 0.000 0.509 308 K N -0.113 120.273 120.400 -0.023 0.000 2.283 308 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 308 K C 1.361 178.025 176.600 0.106 0.000 1.048 308 K CA 1.462 57.743 56.287 -0.010 0.000 0.948 308 K CB -0.284 32.183 32.500 -0.056 0.000 0.742 308 K HN 0.405 nan 8.250 nan 0.000 0.458 309 T N -2.008 112.611 114.554 0.109 0.000 3.339 309 T HA 0.148 4.498 4.350 -0.000 0.000 0.292 309 T C 1.194 175.941 174.700 0.079 0.000 1.012 309 T CA -0.432 61.717 62.100 0.082 0.000 0.937 309 T CB 0.062 68.958 68.868 0.047 0.000 1.164 309 T HN -0.116 nan 8.240 nan 0.000 0.509 310 L N 3.031 124.364 121.223 0.183 0.000 1.955 310 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 310 L C 2.766 179.720 176.870 0.141 0.000 1.072 310 L CA 2.352 57.278 54.840 0.142 0.000 0.755 310 L CB -0.898 41.222 42.059 0.102 0.000 0.888 310 L HN 0.633 nan 8.230 nan 0.000 0.432 311 H N -0.501 118.561 119.070 -0.014 0.000 2.353 311 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 311 H C 2.236 177.562 175.328 -0.004 0.000 1.103 311 H CA 2.154 58.191 56.048 -0.018 0.000 1.293 311 H CB -1.325 28.425 29.762 -0.021 0.000 1.372 311 H HN 0.429 nan 8.280 nan 0.000 0.501 312 L N 0.332 121.187 121.223 -0.613 0.000 2.017 312 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 312 L C 3.184 179.971 176.870 -0.137 0.000 1.073 312 L CA 1.630 56.237 54.840 -0.389 0.000 0.745 312 L CB -0.426 41.392 42.059 -0.401 0.000 0.894 312 L HN 0.213 nan 8.230 nan 0.000 0.432 313 R N -0.432 120.024 120.500 -0.074 0.000 2.070 313 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 313 R C 2.250 178.578 176.300 0.046 0.000 1.138 313 R CA 1.398 57.504 56.100 0.010 0.000 0.936 313 R CB -0.683 29.641 30.300 0.039 0.000 0.839 313 R HN 0.146 nan 8.270 nan 0.000 0.429 314 V N 1.478 121.415 119.914 0.039 0.000 2.250 314 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 314 V C 2.434 178.528 176.094 -0.001 0.000 1.060 314 V CA 1.991 64.295 62.300 0.007 0.000 1.030 314 V CB -0.716 31.082 31.823 -0.041 0.000 0.643 314 V HN 0.404 nan 8.190 nan 0.000 0.445 315 Q N -0.665 119.127 119.800 -0.014 0.000 2.082 315 Q HA -0.383 3.957 4.340 -0.000 0.000 0.211 315 Q C 2.419 178.411 176.000 -0.013 0.000 1.002 315 Q CA 2.710 58.501 55.803 -0.021 0.000 0.868 315 Q CB -0.222 28.498 28.738 -0.031 0.000 0.931 315 Q HN 0.734 nan 8.270 nan 0.000 0.414 316 Q N 0.234 120.032 119.800 -0.003 0.000 2.050 316 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 316 Q C 1.868 177.887 176.000 0.032 0.000 0.980 316 Q CA 1.902 57.709 55.803 0.007 0.000 0.840 316 Q CB -0.001 28.752 28.738 0.024 0.000 0.898 316 Q HN 0.392 nan 8.270 nan 0.000 0.424 317 Q N -0.346 119.508 119.800 0.090 0.000 2.124 317 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 317 Q C 1.858 177.932 176.000 0.123 0.000 0.977 317 Q CA 1.157 57.060 55.803 0.166 0.000 0.850 317 Q CB -0.194 28.719 28.738 0.292 0.000 0.901 317 Q HN 0.419 nan 8.270 nan 0.000 0.429 318 N N 0.524 119.269 118.700 0.076 0.000 2.084 318 N HA -0.102 4.637 4.740 -0.000 0.000 0.190 318 N C 1.828 177.362 175.510 0.040 0.000 1.030 318 N CA 1.443 54.545 53.050 0.087 0.000 0.849 318 N CB -0.226 38.273 38.487 0.021 0.000 1.012 318 N HN 0.096 nan 8.380 nan 0.000 0.423 319 S N 0.099 115.770 115.700 -0.047 0.000 2.349 319 S HA -0.108 4.361 4.470 -0.000 0.000 0.216 319 S C 2.059 176.473 174.600 -0.309 0.000 1.033 319 S CA 1.745 59.852 58.200 -0.155 0.000 1.021 319 S CB -0.964 62.130 63.200 -0.177 0.000 0.968 319 S HN 0.375 nan 8.310 nan 0.000 0.426 320 T N 2.917 117.271 114.554 -0.334 0.000 2.624 320 T HA -0.280 4.070 4.350 -0.000 0.000 0.266 320 T C 2.052 176.352 174.700 -0.666 0.000 1.050 320 T CA 1.747 63.564 62.100 -0.473 0.000 1.163 320 T CB -0.916 67.835 68.868 -0.194 0.000 0.861 320 T HN 0.500 nan 8.240 nan 0.000 0.443 321 A N 1.178 123.680 122.820 -0.529 0.000 1.859 321 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 321 A C 2.297 179.465 177.584 -0.693 0.000 1.198 321 A CA 1.916 53.596 52.037 -0.594 0.000 0.629 321 A CB -1.069 17.913 19.000 -0.031 0.000 0.830 321 A HN 0.405 nan 8.150 nan 0.000 0.446 322 L N -0.099 120.853 121.223 -0.451 0.000 1.971 322 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 322 L C 2.587 179.255 176.870 -0.338 0.000 1.072 322 L CA 2.299 56.935 54.840 -0.340 0.000 0.758 322 L CB -0.656 41.430 42.059 0.045 0.000 0.889 322 L HN 0.379 nan 8.230 nan 0.000 0.433 323 R N -1.393 118.893 120.500 -0.358 0.000 2.096 323 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 323 R C 2.144 178.315 176.300 -0.214 0.000 1.139 323 R CA 1.802 57.701 56.100 -0.335 0.000 0.952 323 R CB -0.516 29.381 30.300 -0.672 0.000 0.854 323 R HN 0.391 nan 8.270 nan 0.000 0.436 324 M N -0.079 119.350 119.600 -0.285 0.000 2.229 324 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 324 M C 2.395 178.556 176.300 -0.233 0.000 1.063 324 M CA 1.181 56.359 55.300 -0.205 0.000 1.114 324 M CB -0.931 31.391 32.600 -0.464 0.000 1.387 324 M HN 0.168 nan 8.290 nan 0.000 0.420 325 A N 0.308 122.932 122.820 -0.327 0.000 1.883 325 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 325 A C 2.084 179.562 177.584 -0.176 0.000 1.186 325 A CA 1.843 53.716 52.037 -0.273 0.000 0.624 325 A CB -0.639 18.075 19.000 -0.476 0.000 0.822 325 A HN 0.566 nan 8.150 nan 0.000 0.444 326 E N -0.341 119.763 120.200 -0.160 0.000 2.015 326 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 326 E C 1.953 178.498 176.600 -0.092 0.000 0.991 326 E CA 1.248 57.582 56.400 -0.111 0.000 0.802 326 E CB -0.353 29.292 29.700 -0.092 0.000 0.759 326 E HN 0.664 nan 8.360 nan 0.000 0.447 327 I N 1.272 121.796 120.570 -0.077 0.000 2.185 327 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 327 I C 2.443 178.523 176.117 -0.062 0.000 1.088 327 I CA 1.174 62.444 61.300 -0.049 0.000 1.347 327 I CB -0.273 37.714 38.000 -0.022 0.000 1.041 327 I HN 0.144 nan 8.210 nan 0.000 0.415 328 L N 0.166 121.306 121.223 -0.138 0.000 2.056 328 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 328 L C 2.608 179.399 176.870 -0.131 0.000 1.078 328 L CA 1.458 56.168 54.840 -0.218 0.000 0.749 328 L CB -0.486 41.320 42.059 -0.421 0.000 0.901 328 L HN 0.298 nan 8.230 nan 0.000 0.433 329 E N 0.447 120.579 120.200 -0.114 0.000 2.110 329 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 329 E C 2.051 178.605 176.600 -0.077 0.000 0.988 329 E CA 1.266 57.605 56.400 -0.102 0.000 0.804 329 E CB 0.009 29.639 29.700 -0.117 0.000 0.745 329 E HN 0.425 nan 8.360 nan 0.000 0.458 330 A N 0.370 123.153 122.820 -0.062 0.000 2.119 330 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 330 A C 0.927 178.483 177.584 -0.047 0.000 1.152 330 A CA 0.143 52.145 52.037 -0.058 0.000 0.708 330 A CB -0.463 18.501 19.000 -0.061 0.000 0.805 330 A HN 0.384 nan 8.150 nan 0.000 0.460 331 H N 1.018 120.023 119.070 -0.109 0.000 2.848 331 H HA 0.089 4.645 4.556 -0.000 0.000 0.341 331 H C -1.471 173.805 175.328 -0.087 0.000 1.060 331 H CA -1.005 54.979 56.048 -0.106 0.000 1.444 331 H CB 1.291 30.967 29.762 -0.144 0.000 1.446 331 H HN 0.134 nan 8.280 nan 0.000 0.583 332 P HA -0.080 nan 4.420 nan 0.000 0.221 332 P C 0.847 178.201 177.300 0.090 0.000 1.150 332 P CA 1.112 64.184 63.100 -0.047 0.000 0.800 332 P CB 0.444 32.063 31.700 -0.135 0.000 0.787 333 K N -0.607 119.985 120.400 0.320 0.000 2.459 333 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 333 K C 0.247 176.887 176.600 0.067 0.000 1.030 333 K CA 0.139 56.530 56.287 0.173 0.000 1.026 333 K CB 0.138 32.725 32.500 0.144 0.000 0.809 333 K HN -0.031 nan 8.250 nan 0.000 0.504 334 V N 1.404 121.367 119.914 0.083 0.000 2.350 334 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 334 V C 1.028 177.162 176.094 0.066 0.000 1.028 334 V CA -0.369 61.955 62.300 0.038 0.000 0.860 334 V CB 1.319 33.114 31.823 -0.047 0.000 0.990 334 V HN 0.165 nan 8.190 nan 0.000 0.453 335 R N 2.349 122.911 120.500 0.103 0.000 2.073 335 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 335 R C 0.640 177.008 176.300 0.113 0.000 1.120 335 R CA 0.990 57.150 56.100 0.099 0.000 0.967 335 R CB 0.225 30.597 30.300 0.120 0.000 0.862 335 R HN 0.783 nan 8.270 nan 0.000 0.436 336 H N -1.336 117.762 119.070 0.047 0.000 3.046 336 H HA 0.369 4.925 4.556 -0.000 0.000 0.361 336 H C -1.802 173.516 175.328 -0.017 0.000 1.235 336 H CA -0.648 55.371 56.048 -0.048 0.000 1.146 336 H CB 1.969 31.660 29.762 -0.118 0.000 1.859 336 H HN -0.120 nan 8.280 nan 0.000 0.548 337 V N 4.090 124.018 119.914 0.023 0.000 2.709 337 V HA 0.305 4.425 4.120 -0.000 0.000 0.308 337 V C -1.238 174.893 176.094 0.061 0.000 1.062 337 V CA -0.662 61.729 62.300 0.152 0.000 0.901 337 V CB 1.855 33.714 31.823 0.060 0.000 1.003 337 V HN 0.569 nan 8.190 nan 0.000 0.425 338 Y N 4.199 124.774 120.300 0.458 0.000 2.328 338 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 338 Y C -0.654 175.496 175.900 0.418 0.000 0.966 338 Y CA -0.800 57.568 58.100 0.446 0.000 1.136 338 Y CB 1.555 40.271 38.460 0.427 0.000 1.170 338 Y HN 0.631 nan 8.280 nan 0.000 0.470 339 Y N 4.972 125.414 120.300 0.237 0.000 2.243 339 Y HA 0.240 4.790 4.550 -0.000 0.000 0.315 339 Y C -2.556 173.158 175.900 -0.310 0.000 1.286 339 Y CA -2.412 55.682 58.100 -0.011 0.000 1.230 339 Y CB 1.830 40.308 38.460 0.030 0.000 1.295 339 Y HN 0.282 nan 8.280 nan 0.000 0.401 340 P HA -0.099 nan 4.420 nan 0.000 0.220 340 P C 1.348 178.063 177.300 -0.975 0.000 1.144 340 P CA 2.232 64.757 63.100 -0.960 0.000 0.800 340 P CB 0.278 31.611 31.700 -0.611 0.000 0.772 341 G N -1.103 106.940 108.800 -1.262 0.000 2.464 341 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 341 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 341 G C 0.572 175.159 174.900 -0.522 0.000 1.138 341 G CA 0.048 44.397 45.100 -1.252 0.000 0.793 341 G HN 0.211 nan 8.290 nan 0.000 0.539 342 L N 0.317 121.371 121.223 -0.282 0.000 2.464 342 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 342 L C 1.633 178.093 176.870 -0.683 0.000 1.199 342 L CA -0.413 54.241 54.840 -0.309 0.000 0.818 342 L CB 0.792 42.792 42.059 -0.099 0.000 1.102 342 L HN 0.135 nan 8.230 nan 0.000 0.473 343 Q N 0.366 119.822 119.800 -0.573 0.000 2.378 343 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 343 Q C 1.774 177.660 176.000 -0.191 0.000 0.954 343 Q CA 1.068 56.554 55.803 -0.528 0.000 0.901 343 Q CB 0.229 28.831 28.738 -0.228 0.000 0.981 343 Q HN 0.818 nan 8.270 nan 0.000 0.483 344 S N -0.430 115.182 115.700 -0.148 0.000 2.562 344 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 344 S C 0.676 175.279 174.600 0.006 0.000 0.975 344 S CA -0.080 58.074 58.200 -0.077 0.000 0.918 344 S CB -0.223 62.891 63.200 -0.143 0.000 0.772 344 S HN 0.333 nan 8.310 nan 0.000 0.531 345 H N 2.980 122.022 119.070 -0.047 0.000 2.722 345 H HA 0.161 4.717 4.556 -0.000 0.000 0.328 345 H C -1.836 173.547 175.328 0.092 0.000 1.067 345 H CA -1.544 54.526 56.048 0.038 0.000 1.447 345 H CB 1.237 31.009 29.762 0.015 0.000 1.469 345 H HN -0.036 nan 8.280 nan 0.000 0.544 346 P HA -0.203 nan 4.420 nan 0.000 0.218 346 P C 0.292 177.616 177.300 0.040 0.000 1.154 346 P CA 1.558 64.575 63.100 -0.138 0.000 0.872 346 P CB 0.272 31.834 31.700 -0.230 0.000 0.790 347 E N -2.115 118.111 120.200 0.044 0.000 2.651 347 E HA 0.033 4.383 4.350 -0.000 0.000 0.213 347 E C 0.880 177.502 176.600 0.036 0.000 1.028 347 E CA -0.254 56.138 56.400 -0.014 0.000 1.183 347 E CB -0.840 28.850 29.700 -0.016 0.000 1.188 347 E HN 0.389 nan 8.360 nan 0.000 0.444 348 H N 2.674 121.820 119.070 0.126 0.000 2.421 348 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 348 H C 2.020 177.361 175.328 0.022 0.000 1.087 348 H CA 2.454 58.530 56.048 0.046 0.000 1.330 348 H CB -0.002 29.795 29.762 0.060 0.000 1.388 348 H HN 0.403 nan 8.280 nan 0.000 0.526 349 H N -0.979 118.036 119.070 -0.092 0.000 2.428 349 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 349 H C 2.226 177.507 175.328 -0.079 0.000 1.062 349 H CA 1.350 57.313 56.048 -0.142 0.000 1.350 349 H CB -0.530 29.205 29.762 -0.044 0.000 1.403 349 H HN 0.445 nan 8.280 nan 0.000 0.533 350 I N 1.415 121.651 120.570 -0.558 0.000 2.193 350 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 350 I C 3.072 179.118 176.117 -0.118 0.000 1.084 350 I CA 0.902 62.026 61.300 -0.293 0.000 1.365 350 I CB -0.419 37.390 38.000 -0.318 0.000 1.064 350 I HN 0.279 nan 8.210 nan 0.000 0.410 351 A N 0.795 123.564 122.820 -0.084 0.000 1.892 351 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 351 A C 2.364 180.039 177.584 0.151 0.000 1.188 351 A CA 1.928 54.004 52.037 0.065 0.000 0.631 351 A CB -0.625 18.432 19.000 0.096 0.000 0.822 351 A HN 0.296 nan 8.150 nan 0.000 0.447 352 K N -0.451 119.982 120.400 0.055 0.000 2.147 352 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 352 K C 2.150 178.761 176.600 0.017 0.000 1.049 352 K CA 1.659 57.985 56.287 0.065 0.000 0.936 352 K CB -0.092 32.312 32.500 -0.160 0.000 0.722 352 K HN 0.648 nan 8.250 nan 0.000 0.446 353 K N 0.756 121.149 120.400 -0.011 0.000 2.262 353 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 353 K C 1.501 178.094 176.600 -0.013 0.000 1.049 353 K CA 1.004 57.287 56.287 -0.008 0.000 0.979 353 K CB 0.241 32.742 32.500 0.000 0.000 0.773 353 K HN 0.192 nan 8.250 nan 0.000 0.474 354 Q N 0.010 119.800 119.800 -0.017 0.000 2.189 354 Q HA 0.281 4.620 4.340 -0.000 0.000 0.223 354 Q C -0.005 175.968 176.000 -0.045 0.000 0.828 354 Q CA -0.319 55.469 55.803 -0.024 0.000 0.967 354 Q CB 0.459 29.187 28.738 -0.017 0.000 1.139 354 Q HN 0.132 nan 8.270 nan 0.000 0.497 355 M N 0.715 120.273 119.600 -0.069 0.000 2.591 355 M HA 0.318 4.798 4.480 -0.000 0.000 0.306 355 M C 0.081 176.230 176.300 -0.253 0.000 1.190 355 M CA -0.459 54.746 55.300 -0.158 0.000 0.889 355 M CB 2.455 34.943 32.600 -0.187 0.000 1.728 355 M HN 0.135 nan 8.290 nan 0.000 0.458 356 T N -2.491 111.886 114.554 -0.296 0.000 3.010 356 T HA 0.446 4.795 4.350 -0.000 0.000 0.257 356 T C 0.420 174.855 174.700 -0.442 0.000 1.020 356 T CA 0.210 62.138 62.100 -0.288 0.000 0.938 356 T CB 0.277 69.045 68.868 -0.167 0.000 1.049 356 T HN 0.820 nan 8.240 nan 0.000 0.522 357 G N -0.098 108.337 108.800 -0.608 0.000 2.727 357 G HA2 0.569 4.529 3.960 -0.000 0.000 0.289 357 G HA3 0.569 4.529 3.960 -0.000 0.000 0.289 357 G C -1.199 173.144 174.900 -0.929 0.000 1.418 357 G CA -0.912 43.799 45.100 -0.648 0.000 0.818 357 G HN 0.099 nan 8.290 nan 0.000 0.486 358 F N 0.609 120.517 119.950 -0.071 0.000 2.815 358 F HA 0.539 5.066 4.527 -0.000 0.000 0.335 358 F C 1.140 176.841 175.800 -0.166 0.000 1.179 358 F CA -0.229 57.629 58.000 -0.237 0.000 1.204 358 F CB 0.798 39.486 39.000 -0.522 0.000 1.050 358 F HN 1.110 nan 8.300 nan 0.000 0.510 359 G N 0.474 109.317 108.800 0.072 0.000 2.814 359 G HA2 0.022 3.982 3.960 -0.000 0.000 0.677 359 G HA3 0.022 3.982 3.960 -0.000 0.000 0.677 359 G C 0.794 175.917 174.900 0.370 0.000 1.429 359 G CA -0.406 44.773 45.100 0.132 0.000 0.868 359 G HN 0.683 nan 8.290 nan 0.000 0.553 360 G N -0.472 108.608 108.800 0.466 0.000 3.233 360 G HA2 0.677 4.637 3.960 -0.000 0.000 0.234 360 G HA3 0.677 4.637 3.960 -0.000 0.000 0.234 360 G C 0.645 175.960 174.900 0.693 0.000 1.137 360 G CA 1.277 46.733 45.100 0.593 0.000 0.763 360 G HN 1.900 nan 8.290 nan 0.000 0.549 361 A N 0.192 123.395 122.820 0.638 0.000 2.301 361 A HA 0.734 5.054 4.320 -0.000 0.000 0.312 361 A C -0.973 176.936 177.584 0.541 0.000 1.182 361 A CA -0.386 51.949 52.037 0.497 0.000 0.826 361 A CB 1.690 20.897 19.000 0.345 0.000 1.134 361 A HN 0.315 nan 8.150 nan 0.000 0.501 362 V N 2.277 122.500 119.914 0.515 0.000 2.612 362 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 362 V C -0.133 176.271 176.094 0.516 0.000 1.059 362 V CA -0.442 62.186 62.300 0.547 0.000 0.886 362 V CB 1.938 34.103 31.823 0.569 0.000 1.007 362 V HN 0.911 nan 8.190 nan 0.000 0.426 363 S N 5.260 121.249 115.700 0.481 0.000 2.509 363 S HA 0.932 5.402 4.470 -0.000 0.000 0.297 363 S C -0.764 174.252 174.600 0.693 0.000 1.118 363 S CA -0.460 57.978 58.200 0.397 0.000 1.074 363 S CB 1.228 64.537 63.200 0.181 0.000 1.038 363 S HN 0.701 nan 8.310 nan 0.000 0.498 364 F N -0.656 119.550 119.950 0.426 0.000 2.678 364 F HA 0.628 5.155 4.527 -0.000 0.000 0.308 364 F C -1.080 174.917 175.800 0.328 0.000 1.118 364 F CA -1.142 57.097 58.000 0.398 0.000 0.959 364 F CB 1.013 40.153 39.000 0.233 0.000 1.305 364 F HN 0.388 nan 8.300 nan 0.000 0.443 365 E N 2.135 122.614 120.200 0.464 0.000 2.151 365 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 365 E C -0.975 175.792 176.600 0.277 0.000 0.936 365 E CA -1.172 55.404 56.400 0.293 0.000 0.777 365 E CB 2.752 32.627 29.700 0.290 0.000 1.108 365 E HN 0.479 nan 8.360 nan 0.000 0.401 366 V N 1.991 122.021 119.914 0.193 0.000 2.953 366 V HA -0.019 4.101 4.120 -0.000 0.000 0.304 366 V C 0.420 176.571 176.094 0.096 0.000 1.073 366 V CA -0.291 62.084 62.300 0.126 0.000 1.064 366 V CB 1.287 33.153 31.823 0.071 0.000 1.047 366 V HN 0.703 nan 8.190 nan 0.000 0.478 367 D N 2.179 122.617 120.400 0.063 0.000 2.551 367 D HA 0.461 5.101 4.640 -0.000 0.000 0.223 367 D C 0.273 176.607 176.300 0.057 0.000 1.144 367 D CA 0.860 54.897 54.000 0.061 0.000 1.025 367 D CB -0.228 40.603 40.800 0.051 0.000 1.085 367 D HN 0.751 nan 8.370 nan 0.000 0.506 368 G N 1.613 110.453 108.800 0.067 0.000 2.510 368 G HA2 0.328 4.288 3.960 -0.000 0.000 0.277 368 G HA3 0.328 4.288 3.960 -0.000 0.000 0.277 368 G C -1.337 173.606 174.900 0.071 0.000 1.223 368 G CA -0.501 44.639 45.100 0.066 0.000 0.887 368 G HN 0.333 nan 8.290 nan 0.000 0.485 369 D N -0.906 119.538 120.400 0.074 0.000 2.687 369 D HA 0.339 4.979 4.640 -0.000 0.000 0.264 369 D C 1.501 177.853 176.300 0.087 0.000 1.091 369 D CA -0.826 53.220 54.000 0.077 0.000 1.123 369 D CB 0.959 41.801 40.800 0.070 0.000 1.407 369 D HN 0.372 nan 8.370 nan 0.000 0.591 370 L N -0.256 121.025 121.223 0.098 0.000 2.034 370 L HA -0.192 4.148 4.340 -0.000 0.000 0.217 370 L C 1.891 178.810 176.870 0.083 0.000 1.077 370 L CA 1.637 56.542 54.840 0.109 0.000 0.769 370 L CB -0.602 41.554 42.059 0.160 0.000 0.890 370 L HN 0.449 nan 8.230 nan 0.000 0.435 371 L N -0.735 120.536 121.223 0.080 0.000 2.044 371 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 371 L C 2.555 179.465 176.870 0.067 0.000 1.075 371 L CA 1.922 56.800 54.840 0.064 0.000 0.747 371 L CB -1.257 40.839 42.059 0.062 0.000 0.903 371 L HN 0.298 nan 8.230 nan 0.000 0.435 372 T N -0.647 113.953 114.554 0.076 0.000 2.674 372 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 372 T C 1.821 176.594 174.700 0.122 0.000 1.039 372 T CA 1.990 64.143 62.100 0.088 0.000 1.150 372 T CB -0.126 68.790 68.868 0.080 0.000 0.864 372 T HN 0.342 nan 8.240 nan 0.000 0.427 373 T N 2.092 116.720 114.554 0.124 0.000 2.653 373 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 373 T C 2.283 177.090 174.700 0.178 0.000 1.035 373 T CA 1.391 63.594 62.100 0.171 0.000 1.154 373 T CB -0.640 68.305 68.868 0.128 0.000 0.862 373 T HN 0.445 nan 8.240 nan 0.000 0.441 374 A N 1.448 124.323 122.820 0.092 0.000 1.908 374 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 374 A C 2.241 179.852 177.584 0.044 0.000 1.181 374 A CA 1.905 53.963 52.037 0.035 0.000 0.627 374 A CB -0.584 18.415 19.000 -0.002 0.000 0.818 374 A HN 0.439 nan 8.150 nan 0.000 0.445 375 K N -1.463 118.985 120.400 0.080 0.000 2.103 375 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 375 K C 1.789 178.462 176.600 0.121 0.000 1.048 375 K CA 1.800 58.136 56.287 0.082 0.000 0.930 375 K CB -0.332 32.224 32.500 0.093 0.000 0.716 375 K HN 0.504 nan 8.250 nan 0.000 0.444 376 F N 1.291 121.264 119.950 0.038 0.000 2.113 376 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 376 F C 1.949 177.784 175.800 0.058 0.000 1.103 376 F CA 1.631 59.665 58.000 0.056 0.000 1.248 376 F CB -0.818 38.234 39.000 0.086 0.000 0.999 376 F HN -0.105 nan 8.300 nan 0.000 0.475 377 V N -0.746 118.943 119.914 -0.375 0.000 2.515 377 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 377 V C 1.793 177.720 176.094 -0.279 0.000 1.058 377 V CA 2.435 64.449 62.300 -0.476 0.000 1.064 377 V CB -1.020 30.655 31.823 -0.247 0.000 0.675 377 V HN 0.229 nan 8.190 nan 0.000 0.461 378 D N 0.939 121.248 120.400 -0.152 0.000 2.310 378 D HA 0.098 4.738 4.640 -0.000 0.000 0.212 378 D C 2.056 178.303 176.300 -0.088 0.000 0.965 378 D CA 1.480 55.421 54.000 -0.098 0.000 0.879 378 D CB -0.026 40.744 40.800 -0.050 0.000 0.921 378 D HN 0.649 nan 8.370 nan 0.000 0.510 379 A N -0.184 122.577 122.820 -0.098 0.000 2.030 379 A HA 0.135 4.454 4.320 -0.000 0.000 0.215 379 A C 1.090 178.625 177.584 -0.080 0.000 1.164 379 A CA -0.065 51.942 52.037 -0.051 0.000 0.697 379 A CB -0.226 18.790 19.000 0.027 0.000 0.827 379 A HN 0.137 nan 8.150 nan 0.000 0.457 380 L N 0.021 121.143 121.223 -0.169 0.000 2.499 380 L HA 0.023 4.363 4.340 -0.000 0.000 0.281 380 L C 1.276 178.085 176.870 -0.101 0.000 1.234 380 L CA 0.240 55.001 54.840 -0.132 0.000 0.839 380 L CB 0.371 42.315 42.059 -0.191 0.000 1.104 380 L HN 0.264 nan 8.230 nan 0.000 0.500 381 K N 1.823 122.180 120.400 -0.073 0.000 2.464 381 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 381 K C 1.414 177.939 176.600 -0.126 0.000 1.186 381 K CA 0.193 56.426 56.287 -0.090 0.000 0.990 381 K CB 0.788 33.254 32.500 -0.057 0.000 1.003 381 K HN 0.506 nan 8.250 nan 0.000 0.562 382 I N 2.363 122.877 120.570 -0.092 0.000 2.512 382 I HA 0.016 4.186 4.170 -0.000 0.000 0.247 382 I C -1.505 174.490 176.117 -0.202 0.000 1.094 382 I CA -0.318 60.917 61.300 -0.108 0.000 1.427 382 I CB -0.713 37.291 38.000 0.007 0.000 1.149 382 I HN -0.032 nan 8.210 nan 0.000 0.438 383 P HA 0.020 nan 4.420 nan 0.000 0.274 383 P C -1.360 175.773 177.300 -0.279 0.000 1.231 383 P CA 0.360 63.329 63.100 -0.219 0.000 0.790 383 P CB 0.413 31.900 31.700 -0.355 0.000 0.951 384 Y N 0.115 120.321 120.300 -0.156 0.000 2.320 384 Y HA 0.326 4.875 4.550 -0.000 0.000 0.324 384 Y C 1.080 176.879 175.900 -0.168 0.000 1.190 384 Y CA -0.400 57.621 58.100 -0.133 0.000 1.215 384 Y CB 0.786 39.183 38.460 -0.104 0.000 1.221 384 Y HN 0.126 nan 8.280 nan 0.000 0.486 385 I N 3.653 124.238 120.570 0.025 0.000 2.256 385 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 385 I C 0.056 176.151 176.117 -0.037 0.000 1.127 385 I CA 0.144 61.410 61.300 -0.057 0.000 1.247 385 I CB -0.526 37.429 38.000 -0.076 0.000 1.460 385 I HN 0.639 nan 8.210 nan 0.000 0.511 386 A N 7.726 130.515 122.820 -0.052 0.000 2.557 386 A HA 0.872 5.192 4.320 -0.000 0.000 0.292 386 A C -2.861 174.691 177.584 -0.053 0.000 1.139 386 A CA -1.104 50.898 52.037 -0.057 0.000 0.665 386 A CB 1.262 20.220 19.000 -0.071 0.000 1.285 386 A HN 0.299 nan 8.150 nan 0.000 0.433 387 P HA 0.544 nan 4.420 nan 0.000 0.312 387 P C 0.342 177.617 177.300 -0.042 0.000 1.308 387 P CA 0.674 63.762 63.100 -0.021 0.000 0.743 387 P CB 0.531 32.218 31.700 -0.022 0.000 1.364 388 S N -2.277 113.397 115.700 -0.045 0.000 3.769 388 S HA -0.016 4.454 4.470 -0.000 0.000 0.656 388 S C -0.840 173.695 174.600 -0.108 0.000 1.960 388 S CA 0.660 58.719 58.200 -0.235 0.000 2.104 388 S CB -1.478 61.552 63.200 -0.283 0.000 0.328 388 S HN 0.641 nan 8.310 nan 0.000 1.640 389 F N -2.680 117.133 119.950 -0.229 0.000 2.900 389 F HA 0.659 5.186 4.527 -0.000 0.000 0.321 389 F C 0.935 176.425 175.800 -0.517 0.000 1.160 389 F CA -0.012 57.822 58.000 -0.277 0.000 0.890 389 F CB 0.649 39.537 39.000 -0.187 0.000 1.334 389 F HN 1.800 nan 8.300 nan 0.000 0.459 390 G N -0.584 107.992 108.800 -0.375 0.000 2.194 390 G HA2 0.181 4.141 3.960 -0.000 0.000 0.236 390 G HA3 0.181 4.141 3.960 -0.000 0.000 0.236 390 G C 0.351 175.016 174.900 -0.392 0.000 0.987 390 G CA -0.016 44.481 45.100 -1.005 0.000 0.635 390 G HN 1.712 nan 8.290 nan 0.000 0.520 391 G N -1.163 107.500 108.800 -0.227 0.000 2.504 391 G HA2 0.439 4.399 3.960 -0.000 0.000 0.288 391 G HA3 0.439 4.399 3.960 -0.000 0.000 0.288 391 G C 1.323 176.179 174.900 -0.073 0.000 1.182 391 G CA 0.427 45.437 45.100 -0.150 0.000 0.894 391 G HN 0.665 nan 8.290 nan 0.000 0.521 392 C N -0.359 118.869 119.300 -0.121 0.000 2.403 392 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 392 C C 1.312 176.324 174.990 0.036 0.000 1.248 392 C CA 0.562 59.547 59.018 -0.056 0.000 1.762 392 C CB -0.996 26.674 27.740 -0.117 0.000 2.014 392 C HN 0.669 nan 8.230 nan 0.000 0.486 393 E N 1.071 121.298 120.200 0.045 0.000 2.338 393 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 393 E C 0.087 176.750 176.600 0.106 0.000 1.029 393 E CA 0.174 56.645 56.400 0.117 0.000 0.872 393 E CB 0.514 30.332 29.700 0.197 0.000 1.015 393 E HN 0.223 nan 8.360 nan 0.000 0.417 394 S N 1.900 117.664 115.700 0.107 0.000 2.584 394 S HA 0.457 4.927 4.470 -0.000 0.000 0.273 394 S C 0.037 174.593 174.600 -0.073 0.000 1.311 394 S CA -0.402 57.827 58.200 0.049 0.000 1.034 394 S CB 0.264 63.541 63.200 0.128 0.000 0.939 394 S HN 0.309 nan 8.310 nan 0.000 0.513 395 I N 1.966 122.392 120.570 -0.239 0.000 2.769 395 I HA 0.548 4.717 4.170 -0.000 0.000 0.298 395 I C -1.003 174.792 176.117 -0.538 0.000 1.128 395 I CA -0.912 60.230 61.300 -0.263 0.000 1.031 395 I CB 2.191 40.129 38.000 -0.104 0.000 1.235 395 I HN 0.318 nan 8.210 nan 0.000 0.423 396 V N 1.270 120.924 119.914 -0.434 0.000 3.078 396 V HA 0.810 4.929 4.120 -0.000 0.000 0.311 396 V C -1.323 174.639 176.094 -0.221 0.000 1.138 396 V CA -0.553 61.484 62.300 -0.438 0.000 1.007 396 V CB 2.250 33.778 31.823 -0.492 0.000 1.045 396 V HN 0.904 nan 8.190 nan 0.000 0.432 397 D N 1.282 121.584 120.400 -0.163 0.000 2.728 397 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 397 D C -1.535 174.716 176.300 -0.081 0.000 1.225 397 D CA -0.580 53.358 54.000 -0.104 0.000 0.748 397 D CB 2.323 43.085 40.800 -0.065 0.000 1.326 397 D HN 0.566 nan 8.370 nan 0.000 0.426 398 Q N 1.108 120.870 119.800 -0.063 0.000 2.509 398 Q HA 0.309 4.649 4.340 -0.000 0.000 0.236 398 Q C -1.775 174.231 176.000 0.009 0.000 1.073 398 Q CA -1.913 53.868 55.803 -0.037 0.000 0.867 398 Q CB 1.738 30.453 28.738 -0.039 0.000 1.181 398 Q HN 0.206 nan 8.270 nan 0.000 0.526 399 P HA -0.328 nan 4.420 nan 0.000 0.219 399 P C 0.812 178.264 177.300 0.252 0.000 1.151 399 P CA 1.715 64.891 63.100 0.127 0.000 0.850 399 P CB 0.292 32.023 31.700 0.052 0.000 0.784 400 A N -1.110 121.806 122.820 0.159 0.000 1.883 400 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 400 A C 2.212 180.016 177.584 0.367 0.000 1.186 400 A CA 1.822 54.006 52.037 0.246 0.000 0.624 400 A CB -1.424 17.693 19.000 0.196 0.000 0.822 400 A HN 0.172 nan 8.150 nan 0.000 0.444 401 I N -1.753 118.905 120.570 0.146 0.000 2.429 401 I HA -0.127 4.043 4.170 -0.000 0.000 0.247 401 I C 2.630 178.735 176.117 -0.020 0.000 1.099 401 I CA 0.664 61.912 61.300 -0.087 0.000 1.422 401 I CB -0.315 37.416 38.000 -0.447 0.000 1.112 401 I HN 0.198 nan 8.210 nan 0.000 0.430 402 M N 0.661 120.256 119.600 -0.009 0.000 2.149 402 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 402 M C 1.667 177.975 176.300 0.014 0.000 1.064 402 M CA 1.894 57.188 55.300 -0.009 0.000 1.102 402 M CB -0.724 31.871 32.600 -0.008 0.000 1.369 402 M HN 0.244 nan 8.290 nan 0.000 0.408 403 S N -2.940 112.794 115.700 0.056 0.000 2.847 403 S HA 0.199 4.669 4.470 -0.000 0.000 0.254 403 S C 0.216 174.589 174.600 -0.378 0.000 1.039 403 S CA -0.516 57.594 58.200 -0.151 0.000 1.113 403 S CB 0.129 63.175 63.200 -0.257 0.000 1.092 403 S HN 0.409 nan 8.310 nan 0.000 0.620 404 Y N -0.916 119.454 120.300 0.117 0.000 2.825 404 Y HA 0.361 4.911 4.550 -0.000 0.000 0.259 404 Y C 0.981 177.002 175.900 0.202 0.000 1.113 404 Y CA -1.325 56.850 58.100 0.125 0.000 1.241 404 Y CB -0.026 38.493 38.460 0.099 0.000 1.331 404 Y HN 0.387 nan 8.280 nan 0.000 0.570 405 W N 2.754 124.110 121.300 0.092 0.000 2.392 405 W HA -0.189 4.471 4.660 -0.000 0.000 0.279 405 W C 1.341 177.887 176.519 0.045 0.000 1.225 405 W CA 1.952 59.334 57.345 0.062 0.000 1.233 405 W CB 0.259 29.739 29.460 0.032 0.000 1.122 405 W HN 0.359 nan 8.180 nan 0.000 0.561 406 D N 0.429 120.892 120.400 0.106 0.000 2.310 406 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 406 D C 0.837 177.110 176.300 -0.045 0.000 0.965 406 D CA 0.755 54.755 54.000 0.000 0.000 0.879 406 D CB -0.579 40.235 40.800 0.022 0.000 0.921 406 D HN 0.147 nan 8.370 nan 0.000 0.510 407 L N 1.085 122.301 121.223 -0.011 0.000 2.387 407 L HA 0.243 4.583 4.340 -0.000 0.000 0.266 407 L C 0.773 177.587 176.870 -0.094 0.000 1.059 407 L CA -0.996 53.838 54.840 -0.011 0.000 0.801 407 L CB 1.586 43.699 42.059 0.089 0.000 1.223 407 L HN -0.061 nan 8.230 nan 0.000 0.456 408 S N -0.532 115.121 115.700 -0.078 0.000 2.584 408 S HA 0.063 4.533 4.470 -0.000 0.000 0.273 408 S C 0.615 175.167 174.600 -0.081 0.000 1.311 408 S CA -0.614 57.521 58.200 -0.108 0.000 1.034 408 S CB 1.497 64.650 63.200 -0.078 0.000 0.939 408 S HN 0.713 nan 8.310 nan 0.000 0.513 409 Q N 2.283 122.025 119.800 -0.097 0.000 2.197 409 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 409 Q C 1.778 177.760 176.000 -0.029 0.000 0.993 409 Q CA 2.547 58.320 55.803 -0.051 0.000 0.883 409 Q CB -0.619 28.094 28.738 -0.042 0.000 0.916 409 Q HN 0.894 nan 8.270 nan 0.000 0.418 410 S N 0.221 115.899 115.700 -0.036 0.000 2.371 410 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 410 S C 1.430 176.008 174.600 -0.037 0.000 1.029 410 S CA 1.046 59.226 58.200 -0.033 0.000 0.978 410 S CB -0.334 62.845 63.200 -0.036 0.000 0.833 410 S HN 0.413 nan 8.310 nan 0.000 0.466 411 D N 1.266 121.647 120.400 -0.032 0.000 2.178 411 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 411 D C 2.197 178.500 176.300 0.004 0.000 0.974 411 D CA 0.678 54.665 54.000 -0.022 0.000 0.841 411 D CB -0.150 40.648 40.800 -0.004 0.000 0.953 411 D HN 0.330 nan 8.370 nan 0.000 0.478 412 R N 0.408 120.915 120.500 0.013 0.000 2.062 412 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 412 R C 2.245 178.537 176.300 -0.013 0.000 1.136 412 R CA 1.168 57.276 56.100 0.013 0.000 0.948 412 R CB -0.351 29.960 30.300 0.019 0.000 0.845 412 R HN 0.066 nan 8.270 nan 0.000 0.430 413 A N 1.430 124.244 122.820 -0.010 0.000 2.024 413 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 413 A C 1.970 179.543 177.584 -0.018 0.000 1.164 413 A CA 1.352 53.386 52.037 -0.005 0.000 0.643 413 A CB -0.389 18.608 19.000 -0.006 0.000 0.806 413 A HN 0.226 nan 8.150 nan 0.000 0.451 414 K N -2.334 118.030 120.400 -0.060 0.000 2.362 414 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 414 K C -0.273 176.193 176.600 -0.223 0.000 1.045 414 K CA 1.032 57.221 56.287 -0.163 0.000 0.936 414 K CB -0.144 32.223 32.500 -0.223 0.000 0.747 414 K HN 0.535 nan 8.250 nan 0.000 0.467 415 Y N -0.678 119.615 120.300 -0.010 0.000 2.685 415 Y HA 0.226 4.776 4.550 -0.000 0.000 0.257 415 Y C 0.837 176.747 175.900 0.016 0.000 1.053 415 Y CA -0.417 57.684 58.100 0.003 0.000 1.106 415 Y CB 0.859 39.326 38.460 0.012 0.000 1.193 415 Y HN 0.184 nan 8.280 nan 0.000 0.602 416 G N 0.247 109.149 108.800 0.171 0.000 2.328 416 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 416 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 416 G C 0.281 175.305 174.900 0.207 0.000 1.014 416 G CA 0.307 45.502 45.100 0.159 0.000 0.620 416 G HN 0.181 nan 8.290 nan 0.000 0.530 417 I N 2.455 123.053 120.570 0.047 0.000 2.578 417 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 417 I C 0.840 176.954 176.117 -0.004 0.000 1.126 417 I CA 0.485 61.734 61.300 -0.085 0.000 1.380 417 I CB -0.081 37.641 38.000 -0.463 0.000 1.408 417 I HN 0.124 nan 8.210 nan 0.000 0.532 418 M N 5.017 124.650 119.600 0.055 0.000 2.537 418 M HA 0.266 4.746 4.480 -0.000 0.000 0.324 418 M C 0.756 177.103 176.300 0.078 0.000 1.187 418 M CA -0.611 54.730 55.300 0.070 0.000 0.993 418 M CB 1.256 33.911 32.600 0.092 0.000 1.666 418 M HN 0.307 nan 8.290 nan 0.000 0.461 419 D N 0.486 120.942 120.400 0.093 0.000 2.392 419 D HA -0.035 4.605 4.640 -0.000 0.000 0.228 419 D C 1.169 177.525 176.300 0.094 0.000 1.003 419 D CA 0.902 54.971 54.000 0.114 0.000 0.917 419 D CB -0.124 40.754 40.800 0.130 0.000 0.890 419 D HN 0.596 nan 8.370 nan 0.000 0.532 420 N N -0.498 118.256 118.700 0.091 0.000 2.387 420 N HA 0.004 4.744 4.740 -0.000 0.000 0.176 420 N C 0.313 175.870 175.510 0.080 0.000 1.022 420 N CA -0.388 52.720 53.050 0.096 0.000 0.883 420 N CB 0.422 38.976 38.487 0.112 0.000 1.019 420 N HN 0.013 nan 8.380 nan 0.000 0.435 421 L N 2.243 123.511 121.223 0.075 0.000 2.578 421 L HA 0.032 4.372 4.340 -0.000 0.000 0.279 421 L C -0.772 176.054 176.870 -0.073 0.000 1.227 421 L CA 0.730 55.587 54.840 0.029 0.000 0.900 421 L CB 0.519 42.587 42.059 0.014 0.000 1.144 421 L HN -0.215 nan 8.230 nan 0.000 0.496 422 V N 6.619 126.401 119.914 -0.220 0.000 2.525 422 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 422 V C -0.103 175.773 176.094 -0.363 0.000 1.034 422 V CA -0.780 61.320 62.300 -0.334 0.000 0.863 422 V CB 1.691 33.204 31.823 -0.517 0.000 0.999 422 V HN 0.716 nan 8.190 nan 0.000 0.423 423 R N 4.034 124.436 120.500 -0.164 0.000 2.207 423 R HA 0.397 4.737 4.340 -0.000 0.000 0.334 423 R C -1.622 174.676 176.300 -0.003 0.000 1.013 423 R CA -0.404 55.664 56.100 -0.053 0.000 0.858 423 R CB 0.849 31.128 30.300 -0.034 0.000 1.094 423 R HN 0.544 nan 8.270 nan 0.000 0.457 424 F N 2.349 122.286 119.950 -0.022 0.000 2.404 424 F HA 0.198 4.725 4.527 -0.000 0.000 0.354 424 F C 0.148 175.860 175.800 -0.148 0.000 1.122 424 F CA -0.152 57.774 58.000 -0.123 0.000 1.080 424 F CB 1.682 40.580 39.000 -0.169 0.000 1.131 424 F HN 0.317 nan 8.300 nan 0.000 0.471 425 S N 7.044 122.662 115.700 -0.137 0.000 2.466 425 S HA 0.406 4.876 4.470 -0.000 0.000 0.313 425 S C -0.627 174.056 174.600 0.137 0.000 1.078 425 S CA -0.513 57.741 58.200 0.091 0.000 1.115 425 S CB -0.607 62.648 63.200 0.091 0.000 1.006 425 S HN 0.401 nan 8.310 nan 0.000 0.487 426 F N 3.734 123.984 119.950 0.499 0.000 2.541 426 F HA 0.361 4.888 4.527 -0.000 0.000 0.378 426 F C 1.598 177.580 175.800 0.303 0.000 1.068 426 F CA 0.461 58.744 58.000 0.471 0.000 1.199 426 F CB 0.395 39.612 39.000 0.361 0.000 1.091 426 F HN 0.679 nan 8.300 nan 0.000 0.555 427 G N 1.787 110.831 108.800 0.407 0.000 2.711 427 G HA2 0.184 4.144 3.960 -0.000 0.000 0.186 427 G HA3 0.184 4.144 3.960 -0.000 0.000 0.186 427 G C 0.388 175.433 174.900 0.241 0.000 1.635 427 G CA -0.244 45.008 45.100 0.254 0.000 1.065 427 G HN 0.472 nan 8.290 nan 0.000 0.545 428 V N 0.164 120.177 119.914 0.164 0.000 3.346 428 V HA 0.220 4.340 4.120 -0.000 0.000 0.309 428 V C 0.358 176.525 176.094 0.121 0.000 1.457 428 V CA 0.110 62.487 62.300 0.129 0.000 1.069 428 V CB -0.096 31.770 31.823 0.072 0.000 0.944 428 V HN 0.574 nan 8.190 nan 0.000 0.449 429 E N 0.711 120.996 120.200 0.143 0.000 2.428 429 E HA 0.070 4.420 4.350 -0.000 0.000 0.257 429 E C -0.115 176.566 176.600 0.134 0.000 1.197 429 E CA 0.114 56.588 56.400 0.124 0.000 0.974 429 E CB 0.306 30.084 29.700 0.129 0.000 0.976 429 E HN 0.259 nan 8.360 nan 0.000 0.463 430 D N 0.149 120.613 120.400 0.107 0.000 2.458 430 D HA -0.037 4.603 4.640 -0.000 0.000 0.243 430 D C 0.207 176.598 176.300 0.151 0.000 1.146 430 D CA 0.095 54.164 54.000 0.115 0.000 0.877 430 D CB 0.318 41.163 40.800 0.074 0.000 1.176 430 D HN 0.329 nan 8.370 nan 0.000 0.461 431 F N 3.211 123.168 119.950 0.011 0.000 2.063 431 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 431 F C 1.713 177.508 175.800 -0.008 0.000 1.109 431 F CA 1.780 59.771 58.000 -0.015 0.000 1.212 431 F CB -0.231 38.741 39.000 -0.046 0.000 0.973 431 F HN 0.421 nan 8.300 nan 0.000 0.480 432 D N 0.343 120.624 120.400 -0.199 0.000 2.116 432 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 432 D C 2.001 178.175 176.300 -0.209 0.000 0.998 432 D CA 1.770 55.593 54.000 -0.295 0.000 0.836 432 D CB -0.664 40.071 40.800 -0.108 0.000 0.951 432 D HN 0.347 nan 8.370 nan 0.000 0.449 433 D N 0.178 120.526 120.400 -0.086 0.000 2.104 433 D HA -0.100 4.539 4.640 -0.000 0.000 0.194 433 D C 2.414 178.693 176.300 -0.035 0.000 0.994 433 D CA 0.401 54.377 54.000 -0.040 0.000 0.830 433 D CB -0.323 40.481 40.800 0.007 0.000 0.959 433 D HN 0.209 nan 8.370 nan 0.000 0.452 434 L N 0.604 121.819 121.223 -0.013 0.000 1.976 434 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 434 L C 2.540 179.382 176.870 -0.048 0.000 1.071 434 L CA 1.326 56.199 54.840 0.055 0.000 0.746 434 L CB -0.394 41.780 42.059 0.193 0.000 0.890 434 L HN 0.000 nan 8.230 nan 0.000 0.432 435 K N 0.340 120.582 120.400 -0.263 0.000 2.034 435 K HA -0.281 4.038 4.320 -0.000 0.000 0.214 435 K C 2.047 178.543 176.600 -0.175 0.000 1.051 435 K CA 1.894 57.982 56.287 -0.333 0.000 0.931 435 K CB -0.263 31.797 32.500 -0.733 0.000 0.715 435 K HN 0.290 nan 8.250 nan 0.000 0.446 436 A N 1.043 123.766 122.820 -0.162 0.000 1.940 436 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 436 A C 1.903 179.472 177.584 -0.026 0.000 1.176 436 A CA 2.238 54.225 52.037 -0.083 0.000 0.631 436 A CB -0.881 18.074 19.000 -0.075 0.000 0.814 436 A HN 0.653 nan 8.150 nan 0.000 0.446 437 D N -0.132 120.263 120.400 -0.009 0.000 2.084 437 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 437 D C 1.787 178.135 176.300 0.080 0.000 0.990 437 D CA 1.490 55.511 54.000 0.034 0.000 0.826 437 D CB -0.236 40.595 40.800 0.052 0.000 0.971 437 D HN 0.477 nan 8.370 nan 0.000 0.453 438 I N 0.138 120.760 120.570 0.087 0.000 2.226 438 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 438 I C 2.443 178.648 176.117 0.147 0.000 1.100 438 I CA 0.654 62.056 61.300 0.170 0.000 1.374 438 I CB -0.294 37.735 38.000 0.049 0.000 1.057 438 I HN 0.131 nan 8.210 nan 0.000 0.413 439 L N 0.313 121.560 121.223 0.040 0.000 1.994 439 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 439 L C 2.808 179.722 176.870 0.074 0.000 1.071 439 L CA 1.446 56.306 54.840 0.033 0.000 0.745 439 L CB -0.837 41.233 42.059 0.018 0.000 0.892 439 L HN 0.401 nan 8.230 nan 0.000 0.431 440 Q N 0.857 120.698 119.800 0.068 0.000 2.112 440 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 440 Q C 1.999 178.064 176.000 0.108 0.000 0.987 440 Q CA 2.299 58.144 55.803 0.070 0.000 0.858 440 Q CB -0.110 28.655 28.738 0.045 0.000 0.905 440 Q HN 0.503 nan 8.270 nan 0.000 0.420 441 A N 0.247 123.169 122.820 0.171 0.000 2.167 441 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 441 A C 2.057 179.872 177.584 0.385 0.000 1.151 441 A CA 0.304 52.495 52.037 0.256 0.000 0.735 441 A CB -0.247 18.885 19.000 0.219 0.000 0.802 441 A HN 0.411 nan 8.150 nan 0.000 0.467 442 L N -0.847 120.510 121.223 0.224 0.000 2.341 442 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 442 L C 1.264 178.168 176.870 0.057 0.000 1.115 442 L CA 0.620 55.457 54.840 -0.004 0.000 0.820 442 L CB -0.054 41.830 42.059 -0.292 0.000 0.944 442 L HN 0.251 nan 8.230 nan 0.000 0.452 443 D N -1.140 119.318 120.400 0.097 0.000 2.289 443 D HA -0.072 4.568 4.640 -0.000 0.000 0.207 443 D C 2.256 178.603 176.300 0.078 0.000 0.966 443 D CA 0.657 54.710 54.000 0.087 0.000 0.868 443 D CB 0.193 41.038 40.800 0.074 0.000 0.943 443 D HN 0.087 nan 8.370 nan 0.000 0.514 444 S N 0.648 116.404 115.700 0.093 0.000 2.399 444 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 444 S C 1.348 175.997 174.600 0.082 0.000 1.022 444 S CA 0.266 58.517 58.200 0.085 0.000 0.983 444 S CB 0.047 63.307 63.200 0.100 0.000 0.803 444 S HN 0.226 nan 8.310 nan 0.000 0.480 445 I N 0.000 120.626 120.570 0.093 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.347 61.300 0.078 0.000 1.566 445 I CB 0.000 38.037 38.000 0.062 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494