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 2c6s_1_D DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRSLTKDKQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLXX DATA SEQUENCE XXXXXXXXXX XXXLKPVIKP LTEDSKKRSY NLISNDSTFT QYRSWYLAYN DATA SEQUENCE YGDPQTGIRS WTLLCTPDVT CGSEQVYWSL PDMMQDPVTF RSTSQISNFP DATA SEQUENCE VVGAELLPVH SKSFYNDQAV YSQLIRQFTS LTHVFNRFPE NQILARPPAP DATA SEQUENCE TITTVSENVP ALTDHGTLPL RNSIGGVQRV TITDARRRTC PYVYKALGIV DATA SEQUENCE SPRVLSSRT 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.671 174.700 -0.048 0.000 1.109 49 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 49 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 50 G N 1.384 110.171 108.800 -0.022 0.000 2.559 50 G HA2 0.335 4.295 3.960 -0.001 0.000 0.216 50 G HA3 0.335 4.295 3.960 -0.001 0.000 0.216 50 G C 1.050 175.950 174.900 -0.000 0.000 1.126 50 G CA 1.063 46.167 45.100 0.007 0.000 0.778 50 G HN 0.710 nan 8.290 nan 0.000 0.543 51 G N 0.258 109.040 108.800 -0.031 0.000 2.961 51 G HA2 0.190 4.149 3.960 -0.001 0.000 0.150 51 G HA3 0.190 4.149 3.960 -0.001 0.000 0.150 51 G C 0.241 175.109 174.900 -0.053 0.000 1.864 51 G CA -0.492 44.582 45.100 -0.044 0.000 0.992 51 G HN 0.179 nan 8.290 nan 0.000 0.458 52 R N 1.643 122.100 120.500 -0.071 0.000 2.215 52 R HA 0.216 4.555 4.340 -0.001 0.000 0.337 52 R C -0.601 175.667 176.300 -0.052 0.000 1.010 52 R CA -0.278 55.786 56.100 -0.060 0.000 0.871 52 R CB 0.649 30.917 30.300 -0.054 0.000 1.134 52 R HN 0.657 nan 8.270 nan 0.000 0.477 53 N N -1.106 117.605 118.700 0.018 0.000 2.351 53 N HA 0.019 4.759 4.740 -0.001 0.000 0.254 53 N C -0.821 174.919 175.510 0.384 0.000 1.241 53 N CA -0.498 52.627 53.050 0.125 0.000 0.883 53 N CB 0.729 39.270 38.487 0.091 0.000 1.202 53 N HN 0.065 nan 8.380 nan 0.000 0.512 54 S N 0.750 116.604 115.700 0.256 0.000 2.548 54 S HA 0.368 4.837 4.470 -0.001 0.000 0.277 54 S C 0.193 174.920 174.600 0.212 0.000 1.315 54 S CA -0.428 57.877 58.200 0.175 0.000 1.050 54 S CB 0.704 63.922 63.200 0.031 0.000 0.918 54 S HN 0.286 nan 8.310 nan 0.000 0.497 55 I N 3.135 123.788 120.570 0.138 0.000 2.464 55 I HA 0.337 4.506 4.170 -0.001 0.000 0.277 55 I C 0.062 176.200 176.117 0.034 0.000 1.040 55 I CA -0.332 60.969 61.300 0.003 0.000 1.153 55 I CB 0.767 38.705 38.000 -0.103 0.000 1.274 55 I HN 0.351 nan 8.210 nan 0.000 0.469 56 R N 3.599 124.116 120.500 0.028 0.000 2.407 56 R HA 0.405 4.745 4.340 -0.001 0.000 0.303 56 R C -0.504 175.847 176.300 0.085 0.000 0.981 56 R CA -0.586 55.547 56.100 0.054 0.000 0.905 56 R CB 2.163 32.477 30.300 0.024 0.000 1.099 56 R HN 0.408 nan 8.270 nan 0.000 0.459 57 Y N 1.465 121.749 120.300 -0.027 0.000 3.033 57 Y HA 0.162 4.711 4.550 -0.001 0.000 0.491 57 Y C 1.391 177.270 175.900 -0.035 0.000 1.358 57 Y CA -0.074 58.004 58.100 -0.038 0.000 1.979 57 Y CB -0.344 38.104 38.460 -0.020 0.000 1.668 57 Y HN 0.586 nan 8.280 nan 0.000 0.729 58 S N -0.132 115.001 115.700 -0.946 0.000 2.354 58 S HA 0.070 4.539 4.470 -0.001 0.000 0.209 58 S C 0.557 174.953 174.600 -0.340 0.000 1.248 58 S CA 0.363 58.134 58.200 -0.714 0.000 1.211 58 S CB -0.493 62.074 63.200 -1.056 0.000 0.896 58 S HN 0.509 nan 8.310 nan 0.000 0.447 59 E N 0.492 120.537 120.200 -0.258 0.000 2.301 59 E HA 0.237 4.587 4.350 -0.001 0.000 0.195 59 E C 0.222 176.799 176.600 -0.038 0.000 1.171 59 E CA -0.262 56.077 56.400 -0.102 0.000 1.142 59 E CB 0.027 29.695 29.700 -0.053 0.000 1.218 59 E HN 0.338 nan 8.360 nan 0.000 0.448 60 L N 0.030 121.236 121.223 -0.029 0.000 2.543 60 L HA 0.474 4.813 4.340 -0.001 0.000 0.181 60 L C -0.163 176.770 176.870 0.105 0.000 1.437 60 L CA 0.071 54.984 54.840 0.122 0.000 3.059 60 L CB 0.237 42.514 42.059 0.363 0.000 2.916 60 L HN 0.012 nan 8.230 nan 0.000 1.037 61 A N -0.935 121.970 122.820 0.142 0.000 2.422 61 A HA 0.728 5.047 4.320 -0.001 0.000 0.302 61 A C -2.618 175.042 177.584 0.127 0.000 1.041 61 A CA -1.217 50.890 52.037 0.116 0.000 0.708 61 A CB 0.764 19.831 19.000 0.111 0.000 1.257 61 A HN 0.291 nan 8.150 nan 0.000 0.414 62 P HA 0.414 nan 4.420 nan 0.000 0.276 62 P C -1.068 176.396 177.300 0.274 0.000 1.264 62 P CA 0.247 63.448 63.100 0.168 0.000 0.769 62 P CB 0.429 32.199 31.700 0.117 0.000 0.840 63 L N 5.578 126.938 121.223 0.228 0.000 2.335 63 L HA 0.396 4.736 4.340 -0.001 0.000 0.268 63 L C -0.037 176.999 176.870 0.277 0.000 1.037 63 L CA -0.658 54.297 54.840 0.192 0.000 0.895 63 L CB -0.236 41.871 42.059 0.079 0.000 1.266 63 L HN 0.333 nan 8.230 nan 0.000 0.439 64 F N 0.589 120.570 119.950 0.052 0.000 2.410 64 F HA 0.645 5.171 4.527 -0.001 0.000 0.348 64 F C -0.131 175.723 175.800 0.090 0.000 1.106 64 F CA -0.983 57.068 58.000 0.084 0.000 1.163 64 F CB 0.594 39.640 39.000 0.076 0.000 1.129 64 F HN 0.360 nan 8.300 nan 0.000 0.516 65 D N 1.384 121.992 120.400 0.346 0.000 9.781 65 D HA -0.159 4.481 4.640 -0.001 0.000 0.283 65 D C -0.078 176.328 176.300 0.176 0.000 2.757 65 D CA 0.892 55.048 54.000 0.259 0.000 2.589 65 D CB -0.664 40.220 40.800 0.140 0.000 1.049 65 D HN 1.236 nan 8.370 nan 0.000 0.767 66 T N 0.585 115.271 114.554 0.221 0.000 0.604 66 T HA -0.102 4.248 4.350 -0.001 0.000 0.769 66 T C -0.135 174.562 174.700 -0.004 0.000 0.992 66 T CA 1.951 64.109 62.100 0.097 0.000 4.043 66 T CB -0.033 68.897 68.868 0.103 0.000 2.285 66 T HN 0.737 nan 8.240 nan 0.000 0.397 67 T N 4.230 118.739 114.554 -0.075 0.000 2.647 67 T HA 0.687 5.036 4.350 -0.001 0.000 0.295 67 T C -1.419 173.172 174.700 -0.182 0.000 1.126 67 T CA -1.020 61.013 62.100 -0.111 0.000 1.040 67 T CB 0.977 69.781 68.868 -0.106 0.000 1.472 67 T HN 0.746 nan 8.240 nan 0.000 0.500 68 R N 1.455 121.804 120.500 -0.253 0.000 2.445 68 R HA 0.653 4.992 4.340 -0.001 0.000 0.308 68 R C -0.856 175.079 176.300 -0.609 0.000 0.961 68 R CA -0.539 55.287 56.100 -0.457 0.000 0.862 68 R CB 1.123 31.076 30.300 -0.579 0.000 1.144 68 R HN 0.505 nan 8.270 nan 0.000 0.447 69 V N 1.106 120.673 119.914 -0.579 0.000 2.581 69 V HA 0.578 4.698 4.120 -0.001 0.000 0.303 69 V C -0.754 175.034 176.094 -0.511 0.000 1.041 69 V CA -1.092 60.925 62.300 -0.472 0.000 0.907 69 V CB 1.388 33.054 31.823 -0.261 0.000 0.994 69 V HN 0.573 nan 8.190 nan 0.000 0.442 70 Y N 3.028 123.295 120.300 -0.054 0.000 2.331 70 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 70 Y C -0.191 175.706 175.900 -0.006 0.000 0.960 70 Y CA -0.795 57.288 58.100 -0.028 0.000 1.130 70 Y CB 1.934 40.385 38.460 -0.015 0.000 1.164 70 Y HN 0.492 nan 8.280 nan 0.000 0.458 71 L N 5.799 127.125 121.223 0.172 0.000 2.288 71 L HA 0.495 4.834 4.340 -0.001 0.000 0.283 71 L C -0.769 176.247 176.870 0.242 0.000 1.072 71 L CA -0.769 54.156 54.840 0.141 0.000 0.862 71 L CB 0.104 42.190 42.059 0.045 0.000 1.245 71 L HN 0.395 nan 8.230 nan 0.000 0.432 72 V N -1.340 118.737 119.914 0.273 0.000 2.604 72 V HA 0.396 4.515 4.120 -0.001 0.000 0.305 72 V C 0.229 176.527 176.094 0.340 0.000 1.043 72 V CA -0.801 61.655 62.300 0.259 0.000 0.888 72 V CB 1.666 33.565 31.823 0.127 0.000 0.995 72 V HN 0.608 nan 8.190 nan 0.000 0.429 73 D N 2.035 122.566 120.400 0.218 0.000 2.213 73 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 73 D C 1.232 177.519 176.300 -0.022 0.000 0.961 73 D CA 1.108 55.041 54.000 -0.112 0.000 0.853 73 D CB -0.362 40.252 40.800 -0.309 0.000 0.967 73 D HN 0.668 nan 8.370 nan 0.000 0.496 74 N N 0.177 118.898 118.700 0.035 0.000 2.571 74 N HA -0.044 4.695 4.740 -0.001 0.000 0.189 74 N C 0.105 175.631 175.510 0.027 0.000 1.154 74 N CA 0.023 53.090 53.050 0.029 0.000 0.907 74 N CB 0.143 38.640 38.487 0.016 0.000 0.977 74 N HN 0.084 nan 8.380 nan 0.000 0.449 75 K N 1.526 121.953 120.400 0.044 0.000 2.402 75 K HA 0.014 4.334 4.320 -0.001 0.000 0.279 75 K C 0.736 177.358 176.600 0.037 0.000 1.082 75 K CA -0.079 56.234 56.287 0.044 0.000 1.080 75 K CB 0.608 33.148 32.500 0.066 0.000 0.899 75 K HN 0.134 nan 8.250 nan 0.000 0.469 76 S N 1.768 117.484 115.700 0.027 0.000 2.387 76 S HA -0.211 4.258 4.470 -0.001 0.000 0.230 76 S C 2.020 176.640 174.600 0.033 0.000 1.035 76 S CA 2.180 60.396 58.200 0.025 0.000 1.014 76 S CB -0.322 62.889 63.200 0.018 0.000 0.836 76 S HN 0.829 nan 8.310 nan 0.000 0.466 77 T N 1.952 116.529 114.554 0.038 0.000 2.701 77 T HA -0.158 4.191 4.350 -0.001 0.000 0.263 77 T C 1.546 176.276 174.700 0.050 0.000 1.040 77 T CA 1.504 63.630 62.100 0.043 0.000 1.147 77 T CB -0.761 68.136 68.868 0.049 0.000 0.865 77 T HN 0.596 nan 8.240 nan 0.000 0.426 78 D N 1.397 121.831 120.400 0.056 0.000 2.234 78 D HA -0.012 4.627 4.640 -0.001 0.000 0.205 78 D C 2.033 178.372 176.300 0.066 0.000 0.962 78 D CA 0.281 54.320 54.000 0.065 0.000 0.855 78 D CB -0.962 39.886 40.800 0.080 0.000 0.951 78 D HN 0.369 nan 8.370 nan 0.000 0.500 79 V N 0.781 120.727 119.914 0.055 0.000 2.453 79 V HA -0.256 3.864 4.120 -0.001 0.000 0.252 79 V C 2.608 178.753 176.094 0.085 0.000 1.068 79 V CA 1.951 64.277 62.300 0.044 0.000 1.070 79 V CB -0.837 30.998 31.823 0.020 0.000 0.664 79 V HN 0.459 nan 8.190 nan 0.000 0.461 80 A N -0.975 121.903 122.820 0.096 0.000 1.850 80 A HA -0.109 4.210 4.320 -0.001 0.000 0.212 80 A C 2.464 180.115 177.584 0.112 0.000 1.208 80 A CA 1.701 53.824 52.037 0.144 0.000 0.609 80 A CB -0.638 18.419 19.000 0.095 0.000 0.860 80 A HN 0.477 nan 8.150 nan 0.000 0.448 81 S N -0.557 115.176 115.700 0.055 0.000 2.368 81 S HA 0.107 4.577 4.470 -0.001 0.000 0.224 81 S C 0.650 175.258 174.600 0.012 0.000 1.029 81 S CA 1.339 59.546 58.200 0.012 0.000 0.988 81 S CB -0.548 62.664 63.200 0.019 0.000 0.838 81 S HN 0.545 nan 8.310 nan 0.000 0.462 82 L N -1.628 119.628 121.223 0.055 0.000 2.359 82 L HA 0.655 4.995 4.340 -0.001 0.000 0.256 82 L C -0.100 176.829 176.870 0.098 0.000 1.026 82 L CA -1.095 53.786 54.840 0.068 0.000 0.828 82 L CB 1.065 43.164 42.059 0.066 0.000 1.406 82 L HN -0.091 nan 8.230 nan 0.000 0.413 83 N N -1.078 117.685 118.700 0.104 0.000 2.965 83 N HA -0.331 4.409 4.740 -0.001 0.000 0.232 83 N C 0.772 176.337 175.510 0.092 0.000 0.913 83 N CA 1.772 54.873 53.050 0.084 0.000 0.981 83 N CB -1.436 37.070 38.487 0.032 0.000 1.077 83 N HN 0.964 nan 8.380 nan 0.000 0.589 84 Y N 1.987 122.274 120.300 -0.023 0.000 2.062 84 Y HA -0.276 4.273 4.550 -0.001 0.000 0.276 84 Y C 2.147 178.021 175.900 -0.043 0.000 1.189 84 Y CA 2.811 60.892 58.100 -0.032 0.000 1.130 84 Y CB 0.031 38.481 38.460 -0.017 0.000 0.959 84 Y HN 0.390 nan 8.280 nan 0.000 0.499 85 Q N 0.478 120.392 119.800 0.189 0.000 2.341 85 Q HA 0.287 4.627 4.340 -0.001 0.000 0.325 85 Q C -1.062 174.950 176.000 0.020 0.000 0.920 85 Q CA -0.307 55.535 55.803 0.065 0.000 1.065 85 Q CB 0.012 28.815 28.738 0.109 0.000 1.218 85 Q HN 0.322 nan 8.270 nan 0.000 0.434 86 N N 1.450 120.147 118.700 -0.005 0.000 2.405 86 N HA 0.240 4.979 4.740 -0.001 0.000 0.285 86 N C -1.015 174.435 175.510 -0.101 0.000 1.262 86 N CA -0.348 52.692 53.050 -0.016 0.000 0.773 86 N CB 1.883 40.398 38.487 0.046 0.000 1.490 86 N HN 0.253 nan 8.380 nan 0.000 0.486 87 D N -1.285 119.055 120.400 -0.100 0.000 2.509 87 D HA 0.244 4.883 4.640 -0.001 0.000 0.275 87 D C 0.316 176.448 176.300 -0.279 0.000 1.189 87 D CA 0.135 54.019 54.000 -0.193 0.000 1.098 87 D CB 0.419 41.146 40.800 -0.121 0.000 1.177 87 D HN 0.536 nan 8.370 nan 0.000 0.599 88 H N -2.314 116.716 119.070 -0.066 0.000 2.592 88 H HA 0.228 4.784 4.556 -0.001 0.000 0.265 88 H C 0.883 176.294 175.328 0.138 0.000 0.955 88 H CA 0.580 56.583 56.048 -0.075 0.000 1.175 88 H CB 0.506 30.245 29.762 -0.039 0.000 1.433 88 H HN 0.292 nan 8.280 nan 0.000 0.537 89 S N 0.016 115.837 115.700 0.202 0.000 2.614 89 S HA 0.064 4.534 4.470 -0.001 0.000 0.230 89 S C 0.232 174.936 174.600 0.172 0.000 0.952 89 S CA -0.389 57.907 58.200 0.160 0.000 0.949 89 S CB -0.208 63.029 63.200 0.062 0.000 0.786 89 S HN 0.374 nan 8.310 nan 0.000 0.478 90 N N 0.422 119.285 118.700 0.272 0.000 2.905 90 N HA 0.404 5.143 4.740 -0.001 0.000 0.255 90 N C -1.029 174.695 175.510 0.357 0.000 1.199 90 N CA -0.731 52.462 53.050 0.238 0.000 0.911 90 N CB 0.306 38.876 38.487 0.139 0.000 1.550 90 N HN 0.359 nan 8.380 nan 0.000 0.599 91 F N 0.624 120.599 119.950 0.042 0.000 2.779 91 F HA 0.736 5.263 4.527 -0.001 0.000 0.316 91 F C -2.007 173.814 175.800 0.035 0.000 1.164 91 F CA -1.279 56.738 58.000 0.030 0.000 0.924 91 F CB 1.215 40.228 39.000 0.023 0.000 1.348 91 F HN 0.099 nan 8.300 nan 0.000 0.467 92 L N 1.476 122.887 121.223 0.313 0.000 2.346 92 L HA 0.773 5.112 4.340 -0.001 0.000 0.276 92 L C -0.700 176.314 176.870 0.240 0.000 1.006 92 L CA -0.710 54.209 54.840 0.132 0.000 0.817 92 L CB 2.088 44.205 42.059 0.096 0.000 1.272 92 L HN 0.734 nan 8.230 nan 0.000 0.421 93 T N -0.230 114.398 114.554 0.122 0.000 2.863 93 T HA 0.391 4.740 4.350 -0.001 0.000 0.285 93 T C -0.016 174.735 174.700 0.085 0.000 1.009 93 T CA -0.595 61.605 62.100 0.167 0.000 0.989 93 T CB 1.730 70.696 68.868 0.164 0.000 1.004 93 T HN 0.695 nan 8.240 nan 0.000 0.455 94 T N 0.308 114.914 114.554 0.087 0.000 2.739 94 T HA 0.276 4.626 4.350 -0.001 0.000 0.298 94 T C 1.283 176.011 174.700 0.046 0.000 0.929 94 T CA -0.755 61.378 62.100 0.055 0.000 1.014 94 T CB -0.055 68.846 68.868 0.055 0.000 0.914 94 T HN 0.453 nan 8.240 nan 0.000 0.509 95 V N 2.205 122.129 119.914 0.016 0.000 3.623 95 V HA 0.374 4.494 4.120 -0.001 0.000 0.271 95 V C 0.900 176.968 176.094 -0.043 0.000 1.248 95 V CA 0.044 62.342 62.300 -0.003 0.000 1.156 95 V CB -0.982 30.821 31.823 -0.034 0.000 0.870 95 V HN 0.864 nan 8.190 nan 0.000 0.453 96 I N 1.758 122.305 120.570 -0.038 0.000 2.260 96 I HA 0.239 4.408 4.170 -0.001 0.000 0.297 96 I C 0.503 176.599 176.117 -0.035 0.000 1.143 96 I CA -0.111 61.136 61.300 -0.088 0.000 1.271 96 I CB 0.839 38.817 38.000 -0.037 0.000 1.461 96 I HN 0.149 nan 8.210 nan 0.000 0.530 97 Q N 3.559 123.331 119.800 -0.047 0.000 2.292 97 Q HA 0.101 4.440 4.340 -0.001 0.000 0.235 97 Q C -0.033 175.973 176.000 0.010 0.000 0.910 97 Q CA 0.142 55.949 55.803 0.008 0.000 0.952 97 Q CB -0.612 28.149 28.738 0.038 0.000 1.089 97 Q HN 0.398 nan 8.270 nan 0.000 0.431 98 N N 0.344 119.072 118.700 0.047 0.000 2.425 98 N HA 0.025 4.764 4.740 -0.001 0.000 0.268 98 N C 0.561 176.182 175.510 0.185 0.000 0.991 98 N CA -0.065 53.075 53.050 0.151 0.000 0.931 98 N CB 0.966 39.660 38.487 0.346 0.000 1.130 98 N HN 0.191 nan 8.380 nan 0.000 0.493 99 N N 3.309 122.076 118.700 0.112 0.000 2.104 99 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 99 N C -0.027 175.510 175.510 0.045 0.000 1.024 99 N CA 1.712 54.802 53.050 0.067 0.000 0.853 99 N CB 0.078 38.585 38.487 0.034 0.000 1.008 99 N HN 0.513 nan 8.380 nan 0.000 0.424 100 D N -1.429 118.967 120.400 -0.005 0.000 2.324 100 D HA 0.054 4.694 4.640 -0.001 0.000 0.235 100 D C -0.752 175.349 176.300 -0.333 0.000 1.095 100 D CA 0.501 54.390 54.000 -0.184 0.000 0.871 100 D CB -0.045 40.588 40.800 -0.279 0.000 0.906 100 D HN 0.420 nan 8.370 nan 0.000 0.522 101 Y N -0.375 119.956 120.300 0.052 0.000 2.485 101 Y HA 0.305 4.854 4.550 -0.001 0.000 0.345 101 Y C 0.434 176.358 175.900 0.040 0.000 0.998 101 Y CA -1.446 56.685 58.100 0.052 0.000 1.059 101 Y CB 1.711 40.218 38.460 0.079 0.000 1.234 101 Y HN -0.312 nan 8.280 nan 0.000 0.461 102 S N 3.665 119.503 115.700 0.230 0.000 2.498 102 S HA 0.102 4.571 4.470 -0.001 0.000 0.281 102 S C -1.855 172.814 174.600 0.115 0.000 1.265 102 S CA -1.124 57.153 58.200 0.129 0.000 1.071 102 S CB 0.488 63.747 63.200 0.098 0.000 0.894 102 S HN 0.438 nan 8.310 nan 0.000 0.491 103 P HA 0.055 nan 4.420 nan 0.000 0.228 103 P C 1.368 178.699 177.300 0.051 0.000 1.151 103 P CA 0.772 63.914 63.100 0.071 0.000 0.770 103 P CB -0.148 31.589 31.700 0.061 0.000 0.786 104 G N 0.293 109.120 108.800 0.045 0.000 2.425 104 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.213 104 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.213 104 G C 1.424 176.341 174.900 0.029 0.000 1.201 104 G CA 0.172 45.291 45.100 0.031 0.000 0.799 104 G HN 0.275 nan 8.290 nan 0.000 0.534 105 E N 0.877 121.102 120.200 0.041 0.000 2.516 105 E HA 0.133 4.482 4.350 -0.001 0.000 0.199 105 E C 2.391 178.995 176.600 0.007 0.000 1.069 105 E CA 0.468 56.889 56.400 0.035 0.000 0.876 105 E CB -0.072 29.668 29.700 0.067 0.000 0.843 105 E HN 0.355 nan 8.360 nan 0.000 0.530 106 A N 0.662 123.491 122.820 0.015 0.000 1.930 106 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 106 A C 2.278 179.844 177.584 -0.029 0.000 1.176 106 A CA 1.324 53.348 52.037 -0.022 0.000 0.632 106 A CB -0.512 18.502 19.000 0.024 0.000 0.819 106 A HN 0.433 nan 8.150 nan 0.000 0.445 107 S N 0.181 115.876 115.700 -0.009 0.000 2.392 107 S HA -0.247 4.223 4.470 -0.001 0.000 0.232 107 S C 1.848 176.434 174.600 -0.023 0.000 1.041 107 S CA 2.158 60.351 58.200 -0.011 0.000 1.026 107 S CB -1.601 61.598 63.200 -0.002 0.000 0.845 107 S HN 0.543 nan 8.310 nan 0.000 0.465 108 T N 2.391 116.926 114.554 -0.030 0.000 2.624 108 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 108 T C 0.875 175.540 174.700 -0.059 0.000 1.041 108 T CA 1.683 63.758 62.100 -0.042 0.000 1.159 108 T CB -0.581 68.257 68.868 -0.050 0.000 0.863 108 T HN 0.673 nan 8.240 nan 0.000 0.434 109 Q N 1.459 121.209 119.800 -0.083 0.000 2.394 109 Q HA 0.402 4.742 4.340 -0.001 0.000 0.248 109 Q C -0.234 175.747 176.000 -0.031 0.000 0.992 109 Q CA -0.005 55.743 55.803 -0.092 0.000 0.888 109 Q CB 0.563 29.209 28.738 -0.153 0.000 1.257 109 Q HN 0.313 nan 8.270 nan 0.000 0.462 110 T N 0.187 114.726 114.554 -0.025 0.000 2.856 110 T HA 0.330 4.679 4.350 -0.001 0.000 0.283 110 T C 0.695 175.417 174.700 0.036 0.000 1.008 110 T CA -0.814 61.280 62.100 -0.009 0.000 0.997 110 T CB 1.163 70.013 68.868 -0.028 0.000 0.992 110 T HN 0.376 nan 8.240 nan 0.000 0.454 111 I N 1.091 121.665 120.570 0.007 0.000 2.286 111 I HA -0.045 4.125 4.170 -0.001 0.000 0.245 111 I C 0.262 176.361 176.117 -0.031 0.000 1.104 111 I CA 1.007 62.305 61.300 -0.004 0.000 1.397 111 I CB -1.043 36.911 38.000 -0.078 0.000 1.072 111 I HN 0.775 nan 8.210 nan 0.000 0.417 112 N N 1.573 120.238 118.700 -0.059 0.000 2.537 112 N HA -0.200 4.540 4.740 -0.001 0.000 0.286 112 N C -0.544 174.891 175.510 -0.125 0.000 1.245 112 N CA 0.442 53.453 53.050 -0.066 0.000 0.704 112 N CB -1.638 36.831 38.487 -0.030 0.000 0.910 112 N HN 0.224 nan 8.380 nan 0.000 0.542 113 L N 0.589 121.674 121.223 -0.231 0.000 2.417 113 L HA 0.175 4.514 4.340 -0.001 0.000 0.268 113 L C 1.134 177.987 176.870 -0.028 0.000 1.158 113 L CA -0.373 54.200 54.840 -0.446 0.000 0.819 113 L CB 0.372 41.850 42.059 -0.969 0.000 1.112 113 L HN 0.276 nan 8.230 nan 0.000 0.458 114 D N 0.768 121.365 120.400 0.327 0.000 2.493 114 D HA -0.018 4.621 4.640 -0.001 0.000 0.240 114 D C -0.283 176.241 176.300 0.372 0.000 1.142 114 D CA 0.067 54.297 54.000 0.384 0.000 0.872 114 D CB 0.672 41.679 40.800 0.344 0.000 1.173 114 D HN 0.409 nan 8.370 nan 0.000 0.467 115 D N 2.360 122.847 120.400 0.145 0.000 2.881 115 D HA 0.138 4.777 4.640 -0.001 0.000 0.240 115 D C 0.888 177.177 176.300 -0.019 0.000 1.249 115 D CA -0.168 53.868 54.000 0.059 0.000 0.839 115 D CB 0.309 41.128 40.800 0.032 0.000 1.042 115 D HN 0.241 nan 8.370 nan 0.000 0.475 116 R N -0.384 120.090 120.500 -0.043 0.000 2.412 116 R HA 0.244 4.584 4.340 -0.001 0.000 0.212 116 R C -0.341 175.834 176.300 -0.209 0.000 0.878 116 R CA 0.174 56.210 56.100 -0.106 0.000 1.022 116 R CB 0.755 31.012 30.300 -0.072 0.000 1.265 116 R HN 0.072 nan 8.270 nan 0.000 0.620 117 S N 0.046 115.575 115.700 -0.285 0.000 2.542 117 S HA 0.420 4.889 4.470 -0.001 0.000 0.293 117 S C -1.265 173.024 174.600 -0.518 0.000 1.089 117 S CA -0.895 57.050 58.200 -0.426 0.000 0.961 117 S CB 1.561 64.455 63.200 -0.510 0.000 1.062 117 S HN 0.151 nan 8.310 nan 0.000 0.483 118 H N 0.502 119.450 119.070 -0.204 0.000 2.767 118 H HA 0.153 4.708 4.556 -0.001 0.000 0.316 118 H C -0.916 174.326 175.328 -0.143 0.000 1.059 118 H CA 0.120 56.116 56.048 -0.088 0.000 1.461 118 H CB 0.362 30.106 29.762 -0.029 0.000 1.475 118 H HN 0.558 nan 8.280 nan 0.000 0.531 119 W N 1.409 122.756 121.300 0.079 0.000 2.359 119 W HA 0.474 5.134 4.660 -0.001 0.000 0.344 119 W C 0.741 177.281 176.519 0.035 0.000 1.170 119 W CA -0.316 57.050 57.345 0.036 0.000 1.296 119 W CB 1.320 30.785 29.460 0.008 0.000 1.197 119 W HN 0.643 nan 8.180 nan 0.000 0.618 120 G N -0.401 108.598 108.800 0.331 0.000 2.714 120 G HA2 0.699 4.658 3.960 -0.001 0.000 0.292 120 G HA3 0.699 4.658 3.960 -0.001 0.000 0.292 120 G C -1.374 173.611 174.900 0.141 0.000 1.308 120 G CA -0.936 44.269 45.100 0.174 0.000 0.964 120 G HN 0.691 nan 8.290 nan 0.000 0.484 121 G N -0.301 108.533 108.800 0.058 0.000 2.732 121 G HA2 0.457 4.417 3.960 -0.001 0.000 0.295 121 G HA3 0.457 4.417 3.960 -0.001 0.000 0.295 121 G C -1.537 173.356 174.900 -0.012 0.000 1.456 121 G CA -0.462 44.643 45.100 0.009 0.000 1.050 121 G HN 0.471 nan 8.290 nan 0.000 0.525 122 D N 1.447 121.836 120.400 -0.020 0.000 2.383 122 D HA 0.242 4.882 4.640 -0.001 0.000 0.252 122 D C -0.462 175.801 176.300 -0.063 0.000 1.166 122 D CA -0.140 53.840 54.000 -0.034 0.000 0.879 122 D CB 1.515 42.297 40.800 -0.031 0.000 1.164 122 D HN 0.201 nan 8.370 nan 0.000 0.462 123 L N 3.820 125.001 121.223 -0.070 0.000 2.305 123 L HA 0.464 4.804 4.340 -0.001 0.000 0.284 123 L C -0.725 176.059 176.870 -0.142 0.000 1.013 123 L CA -0.369 54.408 54.840 -0.105 0.000 0.819 123 L CB 1.124 43.117 42.059 -0.110 0.000 1.227 123 L HN 0.221 nan 8.230 nan 0.000 0.417 124 K N 2.560 122.870 120.400 -0.149 0.000 2.259 124 K HA 0.793 5.112 4.320 -0.001 0.000 0.252 124 K C -0.993 175.497 176.600 -0.184 0.000 0.936 124 K CA -0.621 55.570 56.287 -0.160 0.000 0.810 124 K CB 1.996 34.443 32.500 -0.089 0.000 1.143 124 K HN 0.744 nan 8.250 nan 0.000 0.427 125 T N -0.708 113.732 114.554 -0.189 0.000 2.912 125 T HA 0.565 4.914 4.350 -0.001 0.000 0.299 125 T C -0.325 174.393 174.700 0.031 0.000 1.052 125 T CA -0.784 61.215 62.100 -0.169 0.000 0.996 125 T CB 0.739 69.336 68.868 -0.452 0.000 1.070 125 T HN 0.362 nan 8.240 nan 0.000 0.465 126 I N 3.141 123.780 120.570 0.115 0.000 2.371 126 I HA 0.403 4.572 4.170 -0.001 0.000 0.282 126 I C -0.923 175.351 176.117 0.262 0.000 1.031 126 I CA -0.855 60.539 61.300 0.157 0.000 1.180 126 I CB 1.375 39.433 38.000 0.096 0.000 1.336 126 I HN 0.493 nan 8.210 nan 0.000 0.467 127 L N 7.181 128.589 121.223 0.308 0.000 2.329 127 L HA 0.563 4.902 4.340 -0.001 0.000 0.279 127 L C -0.828 176.196 176.870 0.257 0.000 1.014 127 L CA -0.084 54.952 54.840 0.326 0.000 0.814 127 L CB 1.242 43.534 42.059 0.388 0.000 1.257 127 L HN 0.498 nan 8.230 nan 0.000 0.424 128 H N 2.621 121.745 119.070 0.091 0.000 2.947 128 H HA 0.523 5.078 4.556 -0.001 0.000 0.354 128 H C -1.566 173.794 175.328 0.053 0.000 1.085 128 H CA -0.187 55.890 56.048 0.048 0.000 1.253 128 H CB 1.858 31.619 29.762 -0.002 0.000 1.757 128 H HN 0.779 nan 8.280 nan 0.000 0.523 129 T N 1.265 115.685 114.554 -0.224 0.000 2.930 129 T HA 0.369 4.719 4.350 -0.001 0.000 0.290 129 T C 0.298 174.915 174.700 -0.139 0.000 1.052 129 T CA -1.063 61.008 62.100 -0.049 0.000 1.017 129 T CB 1.700 70.592 68.868 0.040 0.000 1.137 129 T HN 0.689 nan 8.240 nan 0.000 0.511 130 N N 0.209 118.997 118.700 0.147 0.000 2.433 130 N HA 0.189 4.928 4.740 -0.001 0.000 0.270 130 N C -0.334 175.331 175.510 0.259 0.000 1.354 130 N CA -0.224 52.930 53.050 0.173 0.000 0.889 130 N CB 0.537 39.198 38.487 0.290 0.000 1.285 130 N HN 0.566 nan 8.380 nan 0.000 0.503 131 M N 2.816 122.499 119.600 0.139 0.000 2.219 131 M HA 0.201 4.681 4.480 -0.001 0.000 0.353 131 M C -2.186 173.995 176.300 -0.198 0.000 1.304 131 M CA -0.978 54.179 55.300 -0.238 0.000 1.115 131 M CB 0.807 33.183 32.600 -0.373 0.000 1.664 131 M HN -0.013 nan 8.290 nan 0.000 0.459 132 P HA 0.141 nan 4.420 nan 0.000 0.312 132 P C -0.294 176.949 177.300 -0.095 0.000 1.308 132 P CA -0.295 62.646 63.100 -0.265 0.000 0.743 132 P CB 0.540 31.963 31.700 -0.461 0.000 1.364 133 N N -0.833 117.911 118.700 0.073 0.000 2.191 133 N HA -0.023 4.717 4.740 -0.001 0.000 0.193 133 N C -0.027 175.468 175.510 -0.025 0.000 1.053 133 N CA 0.532 53.632 53.050 0.083 0.000 0.943 133 N CB -0.913 37.701 38.487 0.211 0.000 1.119 133 N HN 0.001 nan 8.380 nan 0.000 0.487 134 V N 2.183 122.099 119.914 0.004 0.000 2.557 134 V HA 0.071 4.191 4.120 -0.001 0.000 0.301 134 V C 0.368 176.448 176.094 -0.024 0.000 1.026 134 V CA 0.442 62.741 62.300 -0.002 0.000 1.137 134 V CB 0.015 31.851 31.823 0.023 0.000 0.917 134 V HN 0.446 nan 8.190 nan 0.000 0.484 135 N N 3.035 121.734 118.700 -0.001 0.000 2.710 135 N HA 0.232 4.972 4.740 -0.001 0.000 0.257 135 N C 0.535 176.098 175.510 0.089 0.000 1.327 135 N CA -0.653 52.398 53.050 0.002 0.000 0.861 135 N CB 2.250 40.668 38.487 -0.115 0.000 1.532 135 N HN 0.602 nan 8.380 nan 0.000 0.499 136 E N 0.762 121.048 120.200 0.144 0.000 2.008 136 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 136 E C 1.294 178.061 176.600 0.279 0.000 0.986 136 E CA 0.951 57.482 56.400 0.218 0.000 0.807 136 E CB -0.056 29.773 29.700 0.214 0.000 0.766 136 E HN 0.532 nan 8.360 nan 0.000 0.450 137 F N 0.327 120.327 119.950 0.083 0.000 2.269 137 F HA -0.187 4.339 4.527 -0.001 0.000 0.301 137 F C 2.098 177.749 175.800 -0.249 0.000 1.082 137 F CA 0.612 58.578 58.000 -0.056 0.000 1.360 137 F CB 0.234 39.216 39.000 -0.029 0.000 1.041 137 F HN 0.056 nan 8.300 nan 0.000 0.512 138 M N -0.282 119.150 119.600 -0.280 0.000 2.618 138 M HA 0.087 4.567 4.480 -0.001 0.000 0.240 138 M C -0.342 175.904 176.300 -0.090 0.000 1.123 138 M CA 0.077 55.158 55.300 -0.365 0.000 1.060 138 M CB -1.100 31.357 32.600 -0.239 0.000 1.535 138 M HN 0.134 nan 8.290 nan 0.000 0.507 139 F N -0.773 119.098 119.950 -0.131 0.000 3.039 139 F HA -0.270 4.257 4.527 -0.001 0.000 0.287 139 F C 0.701 176.494 175.800 -0.012 0.000 0.956 139 F CA 0.920 58.890 58.000 -0.051 0.000 0.971 139 F CB -3.019 35.944 39.000 -0.063 0.000 0.943 139 F HN 0.158 nan 8.300 nan 0.000 0.766 140 T N -3.456 111.194 114.554 0.160 0.000 3.043 140 T HA 0.132 4.481 4.350 -0.001 0.000 0.272 140 T C 1.203 175.956 174.700 0.088 0.000 0.990 140 T CA 0.322 62.474 62.100 0.086 0.000 0.897 140 T CB 0.088 68.967 68.868 0.019 0.000 1.111 140 T HN 0.556 nan 8.240 nan 0.000 0.529 141 N N 0.512 119.286 118.700 0.123 0.000 2.322 141 N HA 0.136 4.875 4.740 -0.001 0.000 0.181 141 N C 0.256 175.870 175.510 0.172 0.000 1.088 141 N CA -0.130 52.997 53.050 0.128 0.000 0.885 141 N CB 0.338 38.899 38.487 0.123 0.000 1.013 141 N HN 0.080 nan 8.380 nan 0.000 0.472 142 K N 0.010 120.521 120.400 0.184 0.000 2.318 142 K HA 0.431 4.750 4.320 -0.001 0.000 0.249 142 K C -1.640 175.152 176.600 0.320 0.000 0.942 142 K CA -0.970 55.447 56.287 0.216 0.000 0.808 142 K CB 1.944 34.509 32.500 0.108 0.000 1.189 142 K HN 0.203 nan 8.250 nan 0.000 0.428 143 F N -0.817 119.173 119.950 0.066 0.000 2.654 143 F HA 0.544 5.071 4.527 -0.001 0.000 0.308 143 F C -1.363 174.501 175.800 0.106 0.000 1.108 143 F CA -1.214 56.787 58.000 0.001 0.000 0.957 143 F CB 1.341 40.237 39.000 -0.173 0.000 1.309 143 F HN 0.143 nan 8.300 nan 0.000 0.446 144 K N 2.171 122.577 120.400 0.010 0.000 2.123 144 K HA 0.895 5.214 4.320 -0.001 0.000 0.259 144 K C -1.007 175.634 176.600 0.068 0.000 0.960 144 K CA -1.011 55.271 56.287 -0.007 0.000 0.872 144 K CB 2.004 34.480 32.500 -0.040 0.000 1.079 144 K HN 0.928 nan 8.250 nan 0.000 0.440 145 A N 1.758 124.781 122.820 0.338 0.000 2.612 145 A HA 0.460 4.779 4.320 -0.001 0.000 0.293 145 A C -1.540 176.295 177.584 0.418 0.000 1.075 145 A CA -0.794 51.497 52.037 0.423 0.000 0.680 145 A CB 1.463 20.523 19.000 0.100 0.000 1.279 145 A HN 0.744 nan 8.150 nan 0.000 0.411 146 R N 1.012 121.503 120.500 -0.015 0.000 2.265 146 R HA 0.639 4.978 4.340 -0.001 0.000 0.319 146 R C -1.243 174.984 176.300 -0.122 0.000 1.006 146 R CA -0.138 55.711 56.100 -0.418 0.000 0.880 146 R CB 0.751 30.309 30.300 -1.237 0.000 1.077 146 R HN 0.576 nan 8.270 nan 0.000 0.454 147 V N 4.876 124.802 119.914 0.020 0.000 3.074 147 V HA 0.419 4.539 4.120 -0.001 0.000 0.314 147 V C 0.179 176.405 176.094 0.220 0.000 1.117 147 V CA -1.274 61.123 62.300 0.161 0.000 1.014 147 V CB 1.968 33.952 31.823 0.268 0.000 1.057 147 V HN 0.861 nan 8.190 nan 0.000 0.438 148 M N 1.081 120.775 119.600 0.156 0.000 2.249 148 M HA 0.604 5.084 4.480 -0.001 0.000 0.351 148 M C -0.421 175.880 176.300 0.002 0.000 1.180 148 M CA 0.096 55.337 55.300 -0.100 0.000 1.127 148 M CB 1.518 33.836 32.600 -0.470 0.000 1.546 148 M HN 0.294 nan 8.290 nan 0.000 0.461 149 V N 1.274 121.162 119.914 -0.044 0.000 2.806 149 V HA 0.125 4.245 4.120 -0.001 0.000 0.239 149 V C 0.696 176.757 176.094 -0.054 0.000 1.113 149 V CA 0.725 63.020 62.300 -0.009 0.000 1.137 149 V CB 1.074 32.908 31.823 0.020 0.000 0.865 149 V HN 0.963 nan 8.190 nan 0.000 0.482 150 S N 0.719 116.360 115.700 -0.098 0.000 2.437 150 S HA 0.576 5.046 4.470 -0.001 0.000 0.305 150 S C -0.250 174.276 174.600 -0.124 0.000 1.109 150 S CA -0.351 57.792 58.200 -0.094 0.000 1.099 150 S CB 1.488 64.640 63.200 -0.081 0.000 1.004 150 S HN 0.355 nan 8.310 nan 0.000 0.475 151 R N 2.646 123.096 120.500 -0.084 0.000 2.278 151 R HA 0.338 4.678 4.340 -0.001 0.000 0.322 151 R C -0.527 175.735 176.300 -0.063 0.000 1.058 151 R CA -0.049 56.002 56.100 -0.082 0.000 0.991 151 R CB -0.447 29.824 30.300 -0.048 0.000 1.140 151 R HN 0.661 nan 8.270 nan 0.000 0.518 152 S N 3.952 119.609 115.700 -0.072 0.000 3.371 152 S HA -0.169 4.301 4.470 -0.001 0.000 0.353 152 S C 1.021 175.598 174.600 -0.037 0.000 0.849 152 S CA 0.352 58.521 58.200 -0.052 0.000 1.356 152 S CB -0.730 62.443 63.200 -0.046 0.000 1.217 152 S HN 0.750 nan 8.310 nan 0.000 0.559 153 L N 1.285 122.487 121.223 -0.035 0.000 2.450 153 L HA -0.092 4.247 4.340 -0.001 0.000 0.224 153 L C 1.195 178.053 176.870 -0.021 0.000 1.149 153 L CA 1.206 56.030 54.840 -0.026 0.000 0.816 153 L CB -0.592 41.452 42.059 -0.024 0.000 0.932 153 L HN 0.916 nan 8.230 nan 0.000 0.449 154 T N -0.362 114.180 114.554 -0.021 0.000 4.141 154 T HA -0.146 4.204 4.350 -0.001 0.000 0.352 154 T C 0.260 174.952 174.700 -0.013 0.000 0.756 154 T CA 0.288 62.378 62.100 -0.017 0.000 1.958 154 T CB -1.279 67.580 68.868 -0.015 0.000 1.848 154 T HN 0.172 nan 8.240 nan 0.000 0.872 155 K N 2.471 122.863 120.400 -0.013 0.000 2.361 155 K HA 0.088 4.407 4.320 -0.001 0.000 0.283 155 K C 0.527 177.122 176.600 -0.008 0.000 1.078 155 K CA 0.401 56.682 56.287 -0.010 0.000 1.041 155 K CB 0.144 32.639 32.500 -0.010 0.000 0.932 155 K HN 0.499 nan 8.250 nan 0.000 0.462 156 D N 2.986 123.382 120.400 -0.007 0.000 2.718 156 D HA -0.176 4.464 4.640 -0.001 0.000 0.242 156 D C -0.754 175.543 176.300 -0.005 0.000 1.123 156 D CA 0.620 54.617 54.000 -0.005 0.000 0.690 156 D CB -1.063 39.735 40.800 -0.004 0.000 1.059 156 D HN 0.648 nan 8.370 nan 0.000 0.429 157 K N -0.176 120.220 120.400 -0.006 0.000 5.230 157 K HA -0.265 4.054 4.320 -0.001 0.000 0.331 157 K C 0.185 176.781 176.600 -0.006 0.000 0.863 157 K CA 1.242 57.525 56.287 -0.006 0.000 1.030 157 K CB -0.937 31.560 32.500 -0.005 0.000 1.845 157 K HN 0.721 nan 8.250 nan 0.000 0.404 158 Q N -1.597 118.198 119.800 -0.009 0.000 2.599 158 Q HA 0.300 4.639 4.340 -0.001 0.000 0.248 158 Q C -0.592 175.400 176.000 -0.014 0.000 0.964 158 Q CA -1.180 54.617 55.803 -0.009 0.000 1.011 158 Q CB 0.914 29.648 28.738 -0.007 0.000 1.592 158 Q HN 0.130 nan 8.270 nan 0.000 0.443 159 V N -0.425 119.479 119.914 -0.015 0.000 2.377 159 V HA 0.271 4.391 4.120 -0.001 0.000 0.254 159 V C 0.008 176.085 176.094 -0.029 0.000 1.060 159 V CA 0.098 62.385 62.300 -0.023 0.000 1.068 159 V CB 0.179 31.988 31.823 -0.024 0.000 1.113 159 V HN 0.837 nan 8.190 nan 0.000 0.484 160 E N 5.522 125.702 120.200 -0.034 0.000 2.103 160 E HA 0.376 4.725 4.350 -0.001 0.000 0.254 160 E C -0.505 176.054 176.600 -0.069 0.000 0.940 160 E CA -0.555 55.821 56.400 -0.040 0.000 0.771 160 E CB 1.423 31.107 29.700 -0.027 0.000 1.153 160 E HN 0.930 nan 8.360 nan 0.000 0.428 161 L N 1.586 122.748 121.223 -0.102 0.000 2.275 161 L HA 0.570 4.909 4.340 -0.001 0.000 0.288 161 L C -0.292 176.425 176.870 -0.256 0.000 1.046 161 L CA -0.771 53.955 54.840 -0.190 0.000 0.805 161 L CB 0.971 42.888 42.059 -0.237 0.000 1.193 161 L HN 0.024 nan 8.230 nan 0.000 0.426 162 K N 3.367 123.614 120.400 -0.255 0.000 2.090 162 K HA 0.523 4.842 4.320 -0.001 0.000 0.249 162 K C -1.378 175.009 176.600 -0.355 0.000 0.995 162 K CA -0.561 55.605 56.287 -0.201 0.000 0.914 162 K CB 1.556 34.001 32.500 -0.091 0.000 1.057 162 K HN 0.540 nan 8.250 nan 0.000 0.462 163 Y N -0.184 120.068 120.300 -0.080 0.000 2.605 163 Y HA 0.352 4.901 4.550 -0.001 0.000 0.343 163 Y C -0.221 175.603 175.900 -0.127 0.000 1.036 163 Y CA -0.756 57.270 58.100 -0.123 0.000 1.065 163 Y CB 2.606 40.949 38.460 -0.195 0.000 1.288 163 Y HN 0.536 nan 8.280 nan 0.000 0.481 164 E N 0.673 120.897 120.200 0.039 0.000 2.375 164 E HA 0.207 4.556 4.350 -0.001 0.000 0.280 164 E C -2.062 174.499 176.600 -0.066 0.000 0.972 164 E CA -0.745 55.645 56.400 -0.018 0.000 0.782 164 E CB 1.513 31.234 29.700 0.036 0.000 1.229 164 E HN 0.616 nan 8.360 nan 0.000 0.439 165 W N 3.240 124.533 121.300 -0.013 0.000 2.287 165 W HA 0.402 5.061 4.660 -0.001 0.000 0.313 165 W C -0.087 176.348 176.519 -0.140 0.000 1.267 165 W CA -0.443 56.868 57.345 -0.056 0.000 1.201 165 W CB 1.136 30.569 29.460 -0.045 0.000 1.196 165 W HN 0.213 nan 8.180 nan 0.000 0.536 166 V N 0.138 120.060 119.914 0.013 0.000 3.078 166 V HA 0.461 4.581 4.120 -0.001 0.000 0.311 166 V C -0.764 175.070 176.094 -0.433 0.000 1.138 166 V CA -1.479 60.630 62.300 -0.319 0.000 1.007 166 V CB 1.843 33.241 31.823 -0.708 0.000 1.045 166 V HN 0.581 nan 8.190 nan 0.000 0.432 167 E N 2.156 122.118 120.200 -0.397 0.000 2.035 167 E HA 0.435 4.785 4.350 -0.001 0.000 0.271 167 E C -1.447 174.972 176.600 -0.300 0.000 0.953 167 E CA -0.576 55.673 56.400 -0.253 0.000 0.777 167 E CB 0.599 30.233 29.700 -0.110 0.000 1.104 167 E HN 0.590 nan 8.360 nan 0.000 0.408 168 F N 1.990 121.752 119.950 -0.313 0.000 2.410 168 F HA 0.282 4.808 4.527 -0.001 0.000 0.334 168 F C 0.790 176.567 175.800 -0.038 0.000 1.134 168 F CA -0.222 57.651 58.000 -0.212 0.000 1.227 168 F CB 1.302 40.059 39.000 -0.405 0.000 1.194 168 F HN 0.180 nan 8.300 nan 0.000 0.571 169 T N 3.019 117.707 114.554 0.224 0.000 2.893 169 T HA 0.712 5.062 4.350 -0.001 0.000 0.291 169 T C -0.556 174.264 174.700 0.201 0.000 1.028 169 T CA -0.764 61.446 62.100 0.183 0.000 0.995 169 T CB 1.561 70.496 68.868 0.112 0.000 1.051 169 T HN 0.327 nan 8.240 nan 0.000 0.470 170 L N 2.725 124.052 121.223 0.174 0.000 2.303 170 L HA 0.589 4.929 4.340 -0.001 0.000 0.266 170 L C -1.917 175.021 176.870 0.113 0.000 1.011 170 L CA -2.411 52.518 54.840 0.148 0.000 0.818 170 L CB 1.949 44.088 42.059 0.133 0.000 1.326 170 L HN 0.453 nan 8.230 nan 0.000 0.435 171 P HA 0.221 nan 4.420 nan 0.000 0.205 171 P C 0.137 177.475 177.300 0.062 0.000 1.858 171 P CA -0.251 62.899 63.100 0.083 0.000 0.998 171 P CB 0.796 32.549 31.700 0.088 0.000 1.875 172 E N 0.860 121.095 120.200 0.058 0.000 3.995 172 E HA -0.358 3.992 4.350 -0.001 0.000 0.245 172 E C 1.771 178.358 176.600 -0.022 0.000 1.300 172 E CA 2.480 58.898 56.400 0.030 0.000 2.077 172 E CB -1.819 27.908 29.700 0.046 0.000 1.830 172 E HN 0.463 nan 8.360 nan 0.000 0.271 173 G N 2.911 111.686 108.800 -0.041 0.000 2.556 173 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 173 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 173 G C 0.671 175.427 174.900 -0.241 0.000 1.156 173 G CA 1.381 46.393 45.100 -0.147 0.000 0.766 173 G HN 0.539 nan 8.290 nan 0.000 0.583 174 N N 0.058 118.765 118.700 0.011 0.000 2.374 174 N HA 0.086 4.826 4.740 -0.001 0.000 0.241 174 N C -0.690 175.028 175.510 0.346 0.000 1.262 174 N CA 0.507 53.682 53.050 0.209 0.000 0.880 174 N CB 0.061 38.634 38.487 0.143 0.000 1.105 174 N HN 0.643 nan 8.380 nan 0.000 0.438 175 Y N -2.334 117.956 120.300 -0.016 0.000 2.782 175 Y HA 0.294 4.843 4.550 -0.001 0.000 0.264 175 Y C -0.629 175.254 175.900 -0.029 0.000 1.020 175 Y CA -1.110 56.973 58.100 -0.029 0.000 1.223 175 Y CB 0.017 38.463 38.460 -0.024 0.000 1.137 175 Y HN 0.469 nan 8.280 nan 0.000 0.560 176 S N 1.145 116.825 115.700 -0.033 0.000 2.568 176 S HA 0.206 4.675 4.470 -0.001 0.000 0.293 176 S C 0.882 175.440 174.600 -0.069 0.000 1.089 176 S CA -0.530 57.623 58.200 -0.077 0.000 0.945 176 S CB 1.504 64.658 63.200 -0.076 0.000 1.077 176 S HN 0.770 nan 8.310 nan 0.000 0.485 177 E N 1.235 121.398 120.200 -0.063 0.000 2.208 177 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 177 E C 0.995 177.550 176.600 -0.076 0.000 0.988 177 E CA 1.419 57.782 56.400 -0.063 0.000 0.828 177 E CB -0.330 29.346 29.700 -0.040 0.000 0.763 177 E HN 0.542 nan 8.360 nan 0.000 0.478 178 T N 1.136 115.642 114.554 -0.080 0.000 2.755 178 T HA -0.035 4.314 4.350 -0.001 0.000 0.251 178 T C 1.800 176.411 174.700 -0.149 0.000 1.044 178 T CA 1.085 63.125 62.100 -0.100 0.000 1.154 178 T CB -0.227 68.587 68.868 -0.091 0.000 0.866 178 T HN 0.126 nan 8.240 nan 0.000 0.416 179 M N 1.294 120.795 119.600 -0.165 0.000 2.374 179 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 179 M C 1.767 177.928 176.300 -0.233 0.000 1.067 179 M CA 1.096 56.241 55.300 -0.258 0.000 1.103 179 M CB -0.383 32.102 32.600 -0.191 0.000 1.402 179 M HN 0.171 nan 8.290 nan 0.000 0.444 180 T N 1.199 115.660 114.554 -0.155 0.000 2.915 180 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 180 T C 1.682 176.256 174.700 -0.210 0.000 1.071 180 T CA 0.945 62.959 62.100 -0.143 0.000 1.132 180 T CB -0.110 68.695 68.868 -0.104 0.000 0.878 180 T HN 0.311 nan 8.240 nan 0.000 0.479 181 I N 1.968 122.408 120.570 -0.217 0.000 2.133 181 I HA -0.092 4.077 4.170 -0.001 0.000 0.238 181 I C 2.070 178.071 176.117 -0.193 0.000 1.074 181 I CA 1.443 62.599 61.300 -0.239 0.000 1.342 181 I CB -1.477 36.438 38.000 -0.142 0.000 1.053 181 I HN 0.164 nan 8.210 nan 0.000 0.404 182 D N 1.038 121.305 120.400 -0.223 0.000 2.158 182 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 182 D C 2.243 178.437 176.300 -0.176 0.000 0.995 182 D CA 0.845 54.678 54.000 -0.279 0.000 0.846 182 D CB -0.104 40.257 40.800 -0.731 0.000 0.941 182 D HN 0.095 nan 8.370 nan 0.000 0.456 183 L N -0.078 121.041 121.223 -0.174 0.000 2.056 183 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 183 L C 2.167 179.084 176.870 0.078 0.000 1.078 183 L CA 1.386 56.230 54.840 0.007 0.000 0.749 183 L CB -0.920 41.142 42.059 0.005 0.000 0.901 183 L HN 0.205 nan 8.230 nan 0.000 0.433 184 M N -0.923 118.662 119.600 -0.024 0.000 2.067 184 M HA -0.204 4.276 4.480 -0.001 0.000 0.260 184 M C 1.947 178.363 176.300 0.194 0.000 1.069 184 M CA 1.530 56.849 55.300 0.031 0.000 1.117 184 M CB -0.763 31.548 32.600 -0.482 0.000 1.334 184 M HN 0.166 nan 8.290 nan 0.000 0.407 185 N N 0.999 119.804 118.700 0.175 0.000 2.094 185 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 185 N C 1.479 177.147 175.510 0.263 0.000 1.023 185 N CA 1.888 55.093 53.050 0.258 0.000 0.857 185 N CB -0.712 37.901 38.487 0.211 0.000 1.013 185 N HN 0.453 nan 8.380 nan 0.000 0.426 186 N N 0.659 119.513 118.700 0.256 0.000 2.069 186 N HA -0.121 4.619 4.740 -0.001 0.000 0.191 186 N C 1.262 176.945 175.510 0.289 0.000 1.031 186 N CA 1.889 55.109 53.050 0.284 0.000 0.852 186 N CB -0.271 38.416 38.487 0.333 0.000 1.018 186 N HN 0.198 nan 8.380 nan 0.000 0.423 187 A N -0.627 122.374 122.820 0.302 0.000 2.238 187 A HA 0.211 4.530 4.320 -0.001 0.000 0.208 187 A C 1.968 179.864 177.584 0.521 0.000 1.177 187 A CA 0.075 52.335 52.037 0.372 0.000 0.804 187 A CB -0.494 18.727 19.000 0.368 0.000 0.823 187 A HN 0.427 nan 8.150 nan 0.000 0.482 188 I N -1.074 119.722 120.570 0.376 0.000 2.500 188 I HA -0.135 4.035 4.170 -0.001 0.000 0.252 188 I C 2.086 178.494 176.117 0.485 0.000 1.142 188 I CA 0.778 62.327 61.300 0.415 0.000 1.451 188 I CB 0.061 38.195 38.000 0.223 0.000 1.093 188 I HN 0.164 nan 8.210 nan 0.000 0.430 189 V N 0.086 120.238 119.914 0.397 0.000 2.500 189 V HA -0.166 3.953 4.120 -0.001 0.000 0.243 189 V C 2.289 178.603 176.094 0.368 0.000 1.039 189 V CA 1.337 63.872 62.300 0.392 0.000 1.053 189 V CB -0.379 31.646 31.823 0.336 0.000 0.695 189 V HN 0.357 nan 8.190 nan 0.000 0.463 190 E N -0.480 119.905 120.200 0.309 0.000 2.331 190 E HA -0.296 4.053 4.350 -0.001 0.000 0.199 190 E C 2.015 178.753 176.600 0.230 0.000 1.008 190 E CA 1.303 57.844 56.400 0.235 0.000 0.843 190 E CB -0.033 29.791 29.700 0.208 0.000 0.761 190 E HN 0.796 nan 8.360 nan 0.000 0.507 191 H N -1.000 118.203 119.070 0.221 0.000 2.317 191 H HA -0.150 4.406 4.556 -0.001 0.000 0.304 191 H C 1.775 177.211 175.328 0.180 0.000 1.067 191 H CA 1.899 58.042 56.048 0.159 0.000 1.352 191 H CB -0.559 29.299 29.762 0.160 0.000 1.398 191 H HN 0.233 nan 8.280 nan 0.000 0.510 192 Y N 1.173 121.441 120.300 -0.052 0.000 2.139 192 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 192 Y C 2.042 177.902 175.900 -0.066 0.000 1.179 192 Y CA 1.944 60.000 58.100 -0.074 0.000 1.161 192 Y CB -0.523 37.997 38.460 0.100 0.000 0.970 192 Y HN 0.276 nan 8.280 nan 0.000 0.511 193 L N 0.206 121.414 121.223 -0.025 0.000 2.456 193 L HA -0.160 4.179 4.340 -0.001 0.000 0.224 193 L C 2.385 179.175 176.870 -0.134 0.000 1.148 193 L CA 1.279 56.050 54.840 -0.115 0.000 0.825 193 L CB -0.535 41.542 42.059 0.031 0.000 0.937 193 L HN 0.237 nan 8.230 nan 0.000 0.450 194 K N -0.611 119.706 120.400 -0.139 0.000 2.313 194 K HA 0.064 4.384 4.320 -0.001 0.000 0.197 194 K C 1.509 178.007 176.600 -0.170 0.000 1.061 194 K CA 0.609 56.825 56.287 -0.118 0.000 0.980 194 K CB 0.969 33.437 32.500 -0.052 0.000 0.888 194 K HN 0.117 nan 8.250 nan 0.000 0.502 195 V N -1.587 118.161 119.914 -0.277 0.000 3.161 195 V HA 0.063 4.183 4.120 -0.001 0.000 0.228 195 V C 1.862 177.812 176.094 -0.240 0.000 1.415 195 V CA 0.909 63.065 62.300 -0.241 0.000 1.285 195 V CB 0.680 32.373 31.823 -0.218 0.000 1.100 195 V HN 0.300 nan 8.190 nan 0.000 0.478 196 G N 2.093 110.715 108.800 -0.295 0.000 2.511 196 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 196 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 196 G C 1.463 176.223 174.900 -0.233 0.000 1.218 196 G CA 1.396 46.413 45.100 -0.138 0.000 0.788 196 G HN 0.592 nan 8.290 nan 0.000 0.560 197 R N -0.233 119.863 120.500 -0.674 0.000 2.115 197 R HA -0.014 4.325 4.340 -0.001 0.000 0.230 197 R C 2.200 178.364 176.300 -0.227 0.000 1.111 197 R CA 1.437 57.256 56.100 -0.469 0.000 0.976 197 R CB -0.414 29.491 30.300 -0.659 0.000 0.870 197 R HN 0.263 nan 8.270 nan 0.000 0.445 198 Q N 0.840 120.505 119.800 -0.225 0.000 2.224 198 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 198 Q C 0.435 176.378 176.000 -0.096 0.000 0.970 198 Q CA 0.963 56.683 55.803 -0.137 0.000 0.865 198 Q CB -0.183 28.477 28.738 -0.129 0.000 0.922 198 Q HN 0.400 nan 8.270 nan 0.000 0.445 199 N N -0.647 117.996 118.700 -0.095 0.000 2.321 199 N HA 0.226 4.966 4.740 -0.001 0.000 0.242 199 N C 0.415 175.894 175.510 -0.051 0.000 1.141 199 N CA 0.654 53.665 53.050 -0.064 0.000 0.864 199 N CB 1.179 39.630 38.487 -0.060 0.000 1.100 199 N HN 0.372 nan 8.380 nan 0.000 0.510 200 G N -1.155 107.618 108.800 -0.046 0.000 2.213 200 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 200 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 200 G C -0.024 174.884 174.900 0.012 0.000 0.992 200 G CA -0.115 44.972 45.100 -0.022 0.000 0.632 200 G HN 0.183 nan 8.290 nan 0.000 0.511 201 V N 3.392 123.332 119.914 0.044 0.000 2.521 201 V HA 0.433 4.552 4.120 -0.001 0.000 0.286 201 V C 1.337 177.600 176.094 0.282 0.000 1.034 201 V CA -0.197 62.186 62.300 0.139 0.000 1.045 201 V CB 0.998 32.925 31.823 0.174 0.000 0.974 201 V HN 0.401 nan 8.190 nan 0.000 0.480 202 L N 4.162 125.475 121.223 0.151 0.000 2.453 202 L HA 0.314 4.653 4.340 -0.001 0.000 0.261 202 L C 1.549 178.454 176.870 0.058 0.000 1.179 202 L CA -0.367 54.552 54.840 0.132 0.000 0.813 202 L CB 0.214 42.299 42.059 0.043 0.000 1.110 202 L HN 0.626 nan 8.230 nan 0.000 0.466 203 E N 0.689 120.921 120.200 0.053 0.000 2.150 203 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 203 E C 1.810 178.244 176.600 -0.276 0.000 0.985 203 E CA 1.465 57.764 56.400 -0.168 0.000 0.814 203 E CB 0.010 29.730 29.700 0.033 0.000 0.752 203 E HN 0.804 nan 8.360 nan 0.000 0.466 204 S N 0.560 116.193 115.700 -0.112 0.000 2.607 204 S HA -0.035 4.435 4.470 -0.001 0.000 0.224 204 S C 0.590 175.140 174.600 -0.083 0.000 0.969 204 S CA 0.332 58.491 58.200 -0.068 0.000 0.927 204 S CB 0.158 63.363 63.200 0.008 0.000 0.772 204 S HN -0.047 nan 8.310 nan 0.000 0.533 205 D N 0.718 121.044 120.400 -0.123 0.000 2.892 205 D HA 0.377 5.016 4.640 -0.001 0.000 0.291 205 D C 0.817 177.037 176.300 -0.132 0.000 1.341 205 D CA -0.324 53.608 54.000 -0.113 0.000 0.844 205 D CB 0.136 40.884 40.800 -0.087 0.000 1.093 205 D HN 0.166 nan 8.370 nan 0.000 0.480 206 I N 0.191 120.669 120.570 -0.152 0.000 2.133 206 I HA 0.018 4.188 4.170 -0.001 0.000 0.238 206 I C 1.948 178.027 176.117 -0.063 0.000 1.074 206 I CA 1.779 62.957 61.300 -0.204 0.000 1.342 206 I CB -0.796 37.009 38.000 -0.326 0.000 1.053 206 I HN 0.374 nan 8.210 nan 0.000 0.404 207 G N 0.223 109.022 108.800 -0.002 0.000 3.110 207 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.238 207 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.238 207 G C 0.088 174.941 174.900 -0.077 0.000 1.647 207 G CA 0.026 45.119 45.100 -0.013 0.000 1.146 207 G HN 0.416 nan 8.290 nan 0.000 0.545 208 V N -0.125 119.730 119.914 -0.099 0.000 2.470 208 V HA 0.712 4.831 4.120 -0.001 0.000 0.276 208 V C 0.197 176.139 176.094 -0.252 0.000 1.040 208 V CA 0.041 62.206 62.300 -0.224 0.000 1.008 208 V CB 1.265 32.951 31.823 -0.229 0.000 0.990 208 V HN 0.766 nan 8.190 nan 0.000 0.477 209 K N 4.578 124.767 120.400 -0.353 0.000 2.535 209 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 209 K C -1.849 174.609 176.600 -0.238 0.000 0.942 209 K CA -0.566 55.590 56.287 -0.218 0.000 0.798 209 K CB 2.075 34.491 32.500 -0.140 0.000 1.267 209 K HN 0.640 nan 8.250 nan 0.000 0.434 210 F N 2.737 122.694 119.950 0.012 0.000 2.313 210 F HA 0.241 4.768 4.527 -0.001 0.000 0.369 210 F C 0.923 176.741 175.800 0.030 0.000 1.109 210 F CA -0.567 57.447 58.000 0.023 0.000 1.132 210 F CB 0.862 39.857 39.000 -0.007 0.000 1.291 210 F HN 0.333 nan 8.300 nan 0.000 0.496 211 D N 0.452 120.978 120.400 0.210 0.000 2.549 211 D HA 0.335 4.975 4.640 -0.001 0.000 0.270 211 D C 0.919 177.309 176.300 0.150 0.000 1.181 211 D CA -0.047 54.053 54.000 0.167 0.000 1.070 211 D CB 1.885 42.823 40.800 0.230 0.000 1.154 211 D HN 0.474 nan 8.370 nan 0.000 0.602 212 T N -3.231 111.370 114.554 0.078 0.000 3.041 212 T HA 0.182 4.532 4.350 -0.001 0.000 0.276 212 T C 0.644 175.314 174.700 -0.050 0.000 0.948 212 T CA -0.407 61.706 62.100 0.022 0.000 0.885 212 T CB 0.363 69.215 68.868 -0.028 0.000 1.175 212 T HN 0.439 nan 8.240 nan 0.000 0.529 213 R N 0.975 121.430 120.500 -0.075 0.000 2.643 213 R HA 0.528 4.867 4.340 -0.001 0.000 0.272 213 R C -0.585 175.578 176.300 -0.228 0.000 0.995 213 R CA -0.881 55.121 56.100 -0.164 0.000 1.032 213 R CB 0.468 30.607 30.300 -0.268 0.000 1.126 213 R HN -0.041 nan 8.270 nan 0.000 0.505 214 N N 1.554 120.070 118.700 -0.307 0.000 2.420 214 N HA 0.010 4.750 4.740 -0.001 0.000 0.262 214 N C -0.235 175.234 175.510 -0.069 0.000 1.144 214 N CA -0.003 52.888 53.050 -0.265 0.000 0.952 214 N CB 0.344 38.460 38.487 -0.618 0.000 1.081 214 N HN 0.543 nan 8.380 nan 0.000 0.480 215 F N 2.276 122.191 119.950 -0.059 0.000 2.219 215 F HA 0.158 4.684 4.527 -0.001 0.000 0.294 215 F C 2.247 178.111 175.800 0.107 0.000 1.086 215 F CA 0.491 58.455 58.000 -0.060 0.000 1.330 215 F CB 0.026 38.895 39.000 -0.218 0.000 1.047 215 F HN 0.419 nan 8.300 nan 0.000 0.495 216 R N 0.516 121.201 120.500 0.308 0.000 2.366 216 R HA -0.023 4.316 4.340 -0.001 0.000 0.201 216 R C -0.444 175.968 176.300 0.188 0.000 1.057 216 R CA -0.058 56.160 56.100 0.197 0.000 1.086 216 R CB -0.555 29.781 30.300 0.059 0.000 0.914 216 R HN 0.014 nan 8.270 nan 0.000 0.476 217 L N -0.333 120.997 121.223 0.178 0.000 2.265 217 L HA 0.322 4.661 4.340 -0.001 0.000 0.288 217 L C 0.996 177.956 176.870 0.151 0.000 1.058 217 L CA 0.848 55.750 54.840 0.104 0.000 0.809 217 L CB 1.284 43.321 42.059 -0.036 0.000 1.179 217 L HN 0.332 nan 8.230 nan 0.000 0.429 218 G N 4.024 112.907 108.800 0.139 0.000 2.259 218 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 218 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 218 G C 0.375 175.369 174.900 0.156 0.000 1.001 218 G CA -0.001 45.173 45.100 0.124 0.000 0.627 218 G HN 0.527 nan 8.290 nan 0.000 0.501 219 F N 3.035 123.015 119.950 0.050 0.000 2.629 219 F HA 0.424 4.951 4.527 -0.001 0.000 0.377 219 F C 0.395 176.192 175.800 -0.004 0.000 1.101 219 F CA 0.498 58.521 58.000 0.039 0.000 1.301 219 F CB 0.594 39.629 39.000 0.057 0.000 1.062 219 F HN 0.108 nan 8.300 nan 0.000 0.583 220 D N 8.170 128.339 120.400 -0.386 0.000 2.278 220 D HA 0.222 4.861 4.640 -0.001 0.000 0.245 220 D C -1.815 174.127 176.300 -0.597 0.000 1.052 220 D CA -1.833 51.965 54.000 -0.336 0.000 0.834 220 D CB 2.315 42.947 40.800 -0.281 0.000 1.194 220 D HN 0.260 nan 8.370 nan 0.000 0.481 221 P HA -0.090 nan 4.420 nan 0.000 0.223 221 P C 1.339 178.571 177.300 -0.114 0.000 1.151 221 P CA 0.737 63.832 63.100 -0.008 0.000 0.787 221 P CB 0.303 32.050 31.700 0.079 0.000 0.788 222 V N -4.167 115.647 119.914 -0.167 0.000 3.307 222 V HA 0.064 4.183 4.120 -0.001 0.000 0.253 222 V C 2.015 177.991 176.094 -0.197 0.000 1.149 222 V CA 1.223 63.437 62.300 -0.144 0.000 1.112 222 V CB -1.733 30.033 31.823 -0.095 0.000 0.777 222 V HN -0.040 nan 8.190 nan 0.000 0.464 223 T N 0.907 115.291 114.554 -0.284 0.000 2.942 223 T HA 0.225 4.575 4.350 -0.001 0.000 0.265 223 T C 1.714 176.210 174.700 -0.341 0.000 1.062 223 T CA 1.444 63.365 62.100 -0.299 0.000 1.139 223 T CB -0.437 68.237 68.868 -0.323 0.000 0.883 223 T HN 1.220 nan 8.240 nan 0.000 0.468 224 G N 1.116 109.603 108.800 -0.523 0.000 2.155 224 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 224 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 224 G C -0.048 174.593 174.900 -0.431 0.000 0.983 224 G CA 0.176 44.985 45.100 -0.486 0.000 0.676 224 G HN 0.513 nan 8.290 nan 0.000 0.528 225 L N -0.875 120.009 121.223 -0.566 0.000 2.415 225 L HA 0.560 4.899 4.340 -0.001 0.000 0.256 225 L C 0.292 177.048 176.870 -0.189 0.000 1.010 225 L CA -1.370 53.343 54.840 -0.212 0.000 0.826 225 L CB 2.261 44.225 42.059 -0.158 0.000 1.405 225 L HN -0.120 nan 8.230 nan 0.000 0.410 226 V N 2.600 122.531 119.914 0.028 0.000 2.439 226 V HA 0.010 4.130 4.120 -0.001 0.000 0.271 226 V C 1.134 177.191 176.094 -0.061 0.000 1.040 226 V CA -0.142 62.184 62.300 0.044 0.000 1.002 226 V CB 1.214 33.099 31.823 0.105 0.000 1.000 226 V HN 0.699 nan 8.190 nan 0.000 0.477 227 M N 6.799 126.358 119.600 -0.069 0.000 2.132 227 M HA 0.026 4.505 4.480 -0.001 0.000 0.263 227 M C -0.342 175.917 176.300 -0.068 0.000 1.065 227 M CA 1.282 56.523 55.300 -0.098 0.000 1.122 227 M CB -1.503 31.039 32.600 -0.097 0.000 1.365 227 M HN 0.467 nan 8.290 nan 0.000 0.411 228 P HA 0.321 nan 4.420 nan 0.000 0.249 228 P C 0.660 177.931 177.300 -0.048 0.000 1.583 228 P CA 0.501 63.583 63.100 -0.030 0.000 0.988 228 P CB -0.176 31.519 31.700 -0.008 0.000 1.530 229 G N -0.373 108.376 108.800 -0.084 0.000 2.205 229 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.269 229 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.269 229 G C 0.063 174.873 174.900 -0.150 0.000 0.977 229 G CA 0.292 45.324 45.100 -0.113 0.000 0.652 229 G HN 0.416 nan 8.290 nan 0.000 0.539 230 V N 0.215 120.040 119.914 -0.147 0.000 2.623 230 V HA 0.482 4.601 4.120 -0.001 0.000 0.304 230 V C -0.139 175.886 176.094 -0.115 0.000 1.054 230 V CA -1.474 60.753 62.300 -0.121 0.000 0.882 230 V CB 1.529 33.340 31.823 -0.021 0.000 1.002 230 V HN 0.254 nan 8.190 nan 0.000 0.424 231 Y N 1.800 122.111 120.300 0.018 0.000 2.544 231 Y HA 0.110 4.659 4.550 -0.001 0.000 0.330 231 Y C 1.560 177.392 175.900 -0.113 0.000 1.136 231 Y CA -0.165 57.893 58.100 -0.069 0.000 1.417 231 Y CB 0.228 38.555 38.460 -0.221 0.000 1.229 231 Y HN 0.634 nan 8.280 nan 0.000 0.532 232 T N 2.938 117.536 114.554 0.072 0.000 2.758 232 T HA -0.129 4.220 4.350 -0.001 0.000 0.249 232 T C 0.567 175.266 174.700 -0.002 0.000 1.011 232 T CA -0.119 61.999 62.100 0.030 0.000 1.301 232 T CB -0.694 68.195 68.868 0.036 0.000 0.992 232 T HN 0.470 nan 8.240 nan 0.000 0.549 233 N N 3.217 121.916 118.700 -0.002 0.000 3.117 233 N HA 0.056 4.796 4.740 -0.001 0.000 0.323 233 N C -0.228 175.273 175.510 -0.015 0.000 1.245 233 N CA 0.039 53.075 53.050 -0.023 0.000 1.191 233 N CB 0.003 38.485 38.487 -0.009 0.000 1.451 233 N HN 0.624 nan 8.380 nan 0.000 0.555 234 E N -0.155 120.059 120.200 0.024 0.000 2.218 234 E HA 0.563 4.912 4.350 -0.001 0.000 0.263 234 E C -0.971 175.664 176.600 0.059 0.000 0.879 234 E CA -0.856 55.560 56.400 0.027 0.000 0.762 234 E CB 1.173 30.936 29.700 0.105 0.000 1.166 234 E HN 0.339 nan 8.360 nan 0.000 0.415 235 A N 3.801 126.547 122.820 -0.123 0.000 2.511 235 A HA 0.242 4.561 4.320 -0.001 0.000 0.242 235 A C -0.489 176.860 177.584 -0.391 0.000 1.069 235 A CA 0.282 52.204 52.037 -0.191 0.000 0.763 235 A CB -0.035 18.809 19.000 -0.260 0.000 1.001 235 A HN 0.682 nan 8.150 nan 0.000 0.498 236 F N 2.502 122.248 119.950 -0.340 0.000 2.879 236 F HA 0.273 4.800 4.527 -0.001 0.000 0.354 236 F C 1.125 176.803 175.800 -0.205 0.000 1.291 236 F CA 0.267 58.070 58.000 -0.328 0.000 1.238 236 F CB -0.236 38.527 39.000 -0.396 0.000 1.005 236 F HN 0.908 nan 8.300 nan 0.000 0.508 237 H N -1.761 117.283 119.070 -0.043 0.000 1.562 237 H HA -0.188 4.367 4.556 -0.001 0.000 0.090 237 H C -2.020 173.349 175.328 0.067 0.000 0.613 237 H CA 1.292 57.342 56.048 0.003 0.000 1.889 237 H CB -2.356 27.413 29.762 0.012 0.000 2.240 237 H HN 0.011 nan 8.280 nan 0.000 0.959 238 P HA 0.161 nan 4.420 nan 0.000 0.279 238 P C -0.889 176.617 177.300 0.342 0.000 1.318 238 P CA 0.161 63.441 63.100 0.301 0.000 0.819 238 P CB -0.094 31.841 31.700 0.391 0.000 0.927 239 D N 3.708 124.229 120.400 0.201 0.000 2.586 239 D HA -0.045 4.594 4.640 -0.001 0.000 0.234 239 D C 0.490 176.976 176.300 0.311 0.000 1.132 239 D CA 0.132 54.245 54.000 0.188 0.000 0.860 239 D CB 0.017 40.884 40.800 0.113 0.000 1.159 239 D HN 0.264 nan 8.370 nan 0.000 0.490 240 I N 0.929 121.701 120.570 0.337 0.000 3.138 240 I HA 0.148 4.318 4.170 -0.001 0.000 0.288 240 I C 0.578 176.884 176.117 0.315 0.000 1.148 240 I CA -0.672 60.884 61.300 0.427 0.000 1.315 240 I CB 0.328 38.510 38.000 0.304 0.000 1.426 240 I HN 0.320 nan 8.210 nan 0.000 0.615 241 I N 4.193 124.932 120.570 0.283 0.000 2.389 241 I HA 0.364 4.533 4.170 -0.001 0.000 0.288 241 I C -0.658 175.452 176.117 -0.011 0.000 0.999 241 I CA -0.441 60.892 61.300 0.056 0.000 1.129 241 I CB 1.202 39.219 38.000 0.028 0.000 1.288 241 I HN 0.268 nan 8.210 nan 0.000 0.444 242 L N 7.639 128.775 121.223 -0.144 0.000 2.307 242 L HA 0.708 5.047 4.340 -0.001 0.000 0.284 242 L C -0.795 175.985 176.870 -0.150 0.000 1.023 242 L CA -0.699 54.038 54.840 -0.171 0.000 0.810 242 L CB 1.297 43.184 42.059 -0.287 0.000 1.231 242 L HN 0.484 nan 8.230 nan 0.000 0.423 243 L N 3.812 124.998 121.223 -0.061 0.000 2.513 243 L HA 0.668 5.008 4.340 -0.001 0.000 0.261 243 L C -2.903 173.826 176.870 -0.235 0.000 0.945 243 L CA -1.487 53.290 54.840 -0.104 0.000 0.848 243 L CB 2.564 44.555 42.059 -0.114 0.000 1.334 243 L HN 0.300 nan 8.230 nan 0.000 0.407 244 P HA 0.337 nan 4.420 nan 0.000 0.308 244 P C 0.523 177.263 177.300 -0.934 0.000 1.497 244 P CA -0.234 62.214 63.100 -1.085 0.000 1.101 244 P CB 2.147 33.499 31.700 -0.581 0.000 1.095 245 G N 2.434 110.421 108.800 -1.354 0.000 2.302 245 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.263 245 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.263 245 G C 0.451 174.838 174.900 -0.855 0.000 0.995 245 G CA 0.753 45.448 45.100 -0.674 0.000 0.622 245 G HN 0.805 nan 8.290 nan 0.000 0.538 246 C N -1.966 116.936 119.300 -0.662 0.000 3.462 246 C HA 1.110 5.570 4.460 -0.001 0.000 0.298 246 C C 1.035 175.816 174.990 -0.348 0.000 3.205 246 C CA 0.019 58.681 59.018 -0.595 0.000 1.845 246 C CB 1.317 28.803 27.740 -0.424 0.000 3.397 246 C HN 2.174 nan 8.230 nan 0.000 0.473 247 G N -1.097 107.530 108.800 -0.288 0.000 2.322 247 G HA2 0.601 4.561 3.960 -0.001 0.000 0.295 247 G HA3 0.601 4.561 3.960 -0.001 0.000 0.295 247 G C -1.186 173.752 174.900 0.063 0.000 1.369 247 G CA 0.175 45.223 45.100 -0.088 0.000 0.821 247 G HN 1.933 nan 8.290 nan 0.000 0.536 248 V N -2.429 117.579 119.914 0.155 0.000 3.234 248 V HA 0.967 5.087 4.120 -0.001 0.000 0.317 248 V C -0.837 175.395 176.094 0.231 0.000 1.147 248 V CA -0.796 61.621 62.300 0.195 0.000 1.037 248 V CB 2.102 33.987 31.823 0.102 0.000 1.148 248 V HN 0.973 nan 8.190 nan 0.000 0.455 249 D N -0.725 119.719 120.400 0.073 0.000 2.548 249 D HA 0.413 5.052 4.640 -0.001 0.000 0.214 249 D C -1.216 175.129 176.300 0.075 0.000 1.345 249 D CA -0.318 53.710 54.000 0.046 0.000 0.945 249 D CB 1.114 41.802 40.800 -0.186 0.000 1.499 249 D HN 0.410 nan 8.370 nan 0.000 0.579 250 F N 2.220 122.305 119.950 0.224 0.000 2.850 250 F HA 0.230 4.757 4.527 -0.001 0.000 0.306 250 F C 2.159 178.072 175.800 0.189 0.000 1.162 250 F CA -0.389 57.774 58.000 0.270 0.000 1.327 250 F CB 0.891 40.109 39.000 0.364 0.000 0.953 250 F HN 0.363 nan 8.300 nan 0.000 0.507 251 T N -0.710 113.970 114.554 0.211 0.000 2.929 251 T HA -0.157 4.192 4.350 -0.001 0.000 0.271 251 T C 0.781 175.461 174.700 -0.034 0.000 1.085 251 T CA 1.531 63.637 62.100 0.009 0.000 1.125 251 T CB -0.271 68.459 68.868 -0.230 0.000 0.874 251 T HN 0.264 nan 8.240 nan 0.000 0.494 252 H N 0.053 119.139 119.070 0.026 0.000 2.716 252 H HA 0.560 5.115 4.556 -0.001 0.000 0.230 252 H C -0.732 174.560 175.328 -0.059 0.000 1.401 252 H CA -0.412 55.583 56.048 -0.087 0.000 1.168 252 H CB 0.166 29.787 29.762 -0.233 0.000 1.935 252 H HN 0.126 nan 8.280 nan 0.000 0.538 253 S N -0.052 115.771 115.700 0.205 0.000 2.556 253 S HA 0.431 4.900 4.470 -0.001 0.000 0.271 253 S C 0.576 175.274 174.600 0.164 0.000 1.135 253 S CA -0.631 57.700 58.200 0.219 0.000 0.858 253 S CB 1.815 65.225 63.200 0.350 0.000 1.114 253 S HN 0.451 nan 8.310 nan 0.000 0.468 254 R N 2.086 122.652 120.500 0.110 0.000 2.362 254 R HA 0.353 4.693 4.340 -0.001 0.000 0.227 254 R C 1.323 177.597 176.300 -0.042 0.000 0.905 254 R CA 0.117 56.216 56.100 -0.002 0.000 1.067 254 R CB -0.085 30.204 30.300 -0.017 0.000 1.078 254 R HN 0.606 nan 8.270 nan 0.000 0.516 255 L N 0.478 121.730 121.223 0.047 0.000 2.265 255 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 255 L C 2.376 179.148 176.870 -0.164 0.000 1.117 255 L CA 1.253 56.094 54.840 0.002 0.000 0.782 255 L CB -0.320 41.777 42.059 0.063 0.000 0.914 255 L HN 0.238 nan 8.230 nan 0.000 0.441 256 S N -0.442 115.017 115.700 -0.402 0.000 2.419 256 S HA -0.214 4.255 4.470 -0.001 0.000 0.235 256 S C 1.787 176.086 174.600 -0.503 0.000 1.019 256 S CA 1.351 59.029 58.200 -0.869 0.000 0.982 256 S CB -0.361 62.307 63.200 -0.888 0.000 0.789 256 S HN 0.492 nan 8.310 nan 0.000 0.490 257 N N 0.894 119.387 118.700 -0.344 0.000 2.250 257 N HA 0.015 4.754 4.740 -0.001 0.000 0.181 257 N C 1.738 177.131 175.510 -0.194 0.000 1.017 257 N CA 0.860 53.758 53.050 -0.254 0.000 0.866 257 N CB -0.328 38.035 38.487 -0.208 0.000 0.985 257 N HN 0.321 nan 8.380 nan 0.000 0.429 258 L N 1.815 122.931 121.223 -0.178 0.000 2.046 258 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 258 L C 2.045 178.829 176.870 -0.144 0.000 1.077 258 L CA 1.229 55.983 54.840 -0.143 0.000 0.747 258 L CB -0.957 41.018 42.059 -0.139 0.000 0.896 258 L HN 0.205 nan 8.230 nan 0.000 0.432 259 L N -0.332 120.777 121.223 -0.190 0.000 2.201 259 L HA -0.044 4.296 4.340 -0.001 0.000 0.212 259 L C 1.410 178.199 176.870 -0.135 0.000 1.105 259 L CA 1.043 55.787 54.840 -0.161 0.000 0.775 259 L CB -0.905 41.024 42.059 -0.217 0.000 0.913 259 L HN 0.584 nan 8.230 nan 0.000 0.440 260 G N 1.317 110.012 108.800 -0.175 0.000 2.212 260 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.255 260 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.255 260 G C -0.122 174.672 174.900 -0.176 0.000 1.062 260 G CA -0.045 44.977 45.100 -0.131 0.000 0.815 260 G HN 0.345 nan 8.290 nan 0.000 0.497 261 I N -0.271 120.109 120.570 -0.317 0.000 2.436 261 I HA 0.676 4.846 4.170 -0.001 0.000 0.289 261 I C 0.231 176.181 176.117 -0.278 0.000 1.010 261 I CA -0.996 60.064 61.300 -0.400 0.000 1.098 261 I CB 2.083 39.614 38.000 -0.781 0.000 1.266 261 I HN 0.171 nan 8.210 nan 0.000 0.434 262 R N 5.556 125.959 120.500 -0.162 0.000 2.604 262 R HA 0.384 4.724 4.340 -0.001 0.000 0.281 262 R C -1.160 175.096 176.300 -0.074 0.000 1.020 262 R CA -0.866 55.076 56.100 -0.263 0.000 0.899 262 R CB 2.271 32.451 30.300 -0.200 0.000 1.205 262 R HN 0.594 nan 8.270 nan 0.000 0.450 263 K N 2.820 123.115 120.400 -0.176 0.000 2.472 263 K HA -0.043 4.276 4.320 -0.001 0.000 0.280 263 K C 1.085 177.655 176.600 -0.050 0.000 1.028 263 K CA 0.335 56.597 56.287 -0.040 0.000 1.045 263 K CB 0.690 33.118 32.500 -0.119 0.000 0.902 263 K HN 0.503 nan 8.250 nan 0.000 0.478 264 R N 1.957 122.452 120.500 -0.008 0.000 2.189 264 R HA -0.141 4.198 4.340 -0.001 0.000 0.223 264 R C 0.216 176.507 176.300 -0.015 0.000 1.092 264 R CA 1.321 57.428 56.100 0.012 0.000 0.989 264 R CB 0.232 30.566 30.300 0.057 0.000 0.876 264 R HN 0.574 nan 8.270 nan 0.000 0.457 265 Q N -0.389 119.379 119.800 -0.054 0.000 2.700 265 Q HA 0.290 4.629 4.340 -0.001 0.000 0.249 265 Q C -2.353 173.634 176.000 -0.022 0.000 1.033 265 Q CA -1.850 53.940 55.803 -0.023 0.000 0.804 265 Q CB 1.734 30.450 28.738 -0.037 0.000 1.164 265 Q HN -0.022 nan 8.270 nan 0.000 0.500 266 P HA 0.072 nan 4.420 nan 0.000 0.257 266 P C -0.159 177.072 177.300 -0.114 0.000 1.281 266 P CA 0.104 63.134 63.100 -0.116 0.000 0.826 266 P CB 0.044 31.622 31.700 -0.203 0.000 1.237 267 F N -0.152 119.756 119.950 -0.070 0.000 2.743 267 F HA 0.161 4.687 4.527 -0.001 0.000 0.297 267 F C 1.509 177.285 175.800 -0.040 0.000 1.131 267 F CA 0.043 58.015 58.000 -0.047 0.000 1.426 267 F CB -0.020 38.959 39.000 -0.036 0.000 1.116 267 F HN -0.101 nan 8.300 nan 0.000 0.583 268 Q N 2.384 122.245 119.800 0.102 0.000 2.325 268 Q HA -0.031 4.308 4.340 -0.001 0.000 0.256 268 Q C 0.264 176.278 176.000 0.024 0.000 1.142 268 Q CA -0.124 55.704 55.803 0.040 0.000 0.902 268 Q CB 0.048 28.777 28.738 -0.015 0.000 1.350 268 Q HN 0.260 nan 8.270 nan 0.000 0.449 269 E N 3.584 123.809 120.200 0.042 0.000 2.498 269 E HA 0.138 4.487 4.350 -0.001 0.000 0.252 269 E C -0.540 176.079 176.600 0.031 0.000 1.025 269 E CA 0.713 57.136 56.400 0.039 0.000 0.938 269 E CB -0.091 29.641 29.700 0.054 0.000 0.947 269 E HN 0.844 nan 8.360 nan 0.000 0.478 270 G N 4.768 113.594 108.800 0.043 0.000 2.491 270 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.508 270 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.508 270 G C -1.196 173.802 174.900 0.163 0.000 1.143 270 G CA -0.566 44.567 45.100 0.055 0.000 1.277 270 G HN 0.444 nan 8.290 nan 0.000 0.599 271 F N 4.994 124.950 119.950 0.010 0.000 2.291 271 F HA 0.685 5.211 4.527 -0.001 0.000 0.368 271 F C 0.663 176.554 175.800 0.152 0.000 1.085 271 F CA -1.227 56.819 58.000 0.076 0.000 1.165 271 F CB 0.541 39.569 39.000 0.047 0.000 1.429 271 F HN 0.558 nan 8.300 nan 0.000 0.503 272 R N 7.266 127.774 120.500 0.014 0.000 2.513 272 R HA 0.677 5.016 4.340 -0.001 0.000 0.301 272 R C -1.623 174.670 176.300 -0.012 0.000 0.968 272 R CA -0.837 55.247 56.100 -0.026 0.000 0.872 272 R CB 1.553 31.838 30.300 -0.026 0.000 1.177 272 R HN 0.639 nan 8.270 nan 0.000 0.444 273 I N -0.338 120.200 120.570 -0.053 0.000 2.433 273 I HA 0.562 4.731 4.170 -0.001 0.000 0.292 273 I C -0.662 175.478 176.117 0.038 0.000 1.001 273 I CA -0.702 60.577 61.300 -0.035 0.000 1.119 273 I CB 2.262 40.197 38.000 -0.108 0.000 1.289 273 I HN 0.617 nan 8.210 nan 0.000 0.438 274 T N 2.659 117.217 114.554 0.006 0.000 2.926 274 T HA 0.298 4.647 4.350 -0.001 0.000 0.289 274 T C 0.392 175.103 174.700 0.018 0.000 1.054 274 T CA -0.251 61.861 62.100 0.021 0.000 1.015 274 T CB 1.215 70.103 68.868 0.034 0.000 1.167 274 T HN 0.594 nan 8.240 nan 0.000 0.526 275 Y N 1.643 121.860 120.300 -0.140 0.000 2.207 275 Y HA -0.124 4.426 4.550 -0.001 0.000 0.287 275 Y C 1.748 177.564 175.900 -0.140 0.000 1.156 275 Y CA 2.402 60.416 58.100 -0.143 0.000 1.182 275 Y CB -0.466 37.891 38.460 -0.171 0.000 0.979 275 Y HN 0.736 nan 8.280 nan 0.000 0.521 276 D N -0.397 119.943 120.400 -0.101 0.000 2.178 276 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 276 D C 1.645 177.805 176.300 -0.233 0.000 0.980 276 D CA 1.611 55.492 54.000 -0.199 0.000 0.842 276 D CB -0.182 40.543 40.800 -0.126 0.000 0.948 276 D HN 0.407 nan 8.370 nan 0.000 0.472 277 D N -0.342 119.924 120.400 -0.223 0.000 2.249 277 D HA -0.005 4.635 4.640 -0.001 0.000 0.205 277 D C 1.446 177.601 176.300 -0.241 0.000 0.962 277 D CA 0.278 54.091 54.000 -0.312 0.000 0.860 277 D CB 0.124 40.694 40.800 -0.383 0.000 0.955 277 D HN 0.164 nan 8.370 nan 0.000 0.505 278 L N 1.275 122.398 121.223 -0.168 0.000 2.645 278 L HA 0.057 4.396 4.340 -0.001 0.000 0.235 278 L C 0.753 177.508 176.870 -0.191 0.000 1.150 278 L CA 0.291 55.060 54.840 -0.119 0.000 0.911 278 L CB -0.365 41.675 42.059 -0.033 0.000 1.077 278 L HN -0.130 nan 8.230 nan 0.000 0.438 279 E N -0.251 119.806 120.200 -0.239 0.000 2.558 279 E HA 0.184 4.534 4.350 -0.001 0.000 0.255 279 E C 1.165 177.634 176.600 -0.219 0.000 0.968 279 E CA 0.909 57.155 56.400 -0.257 0.000 0.939 279 E CB 0.199 29.755 29.700 -0.240 0.000 0.921 279 E HN 0.396 nan 8.360 nan 0.000 0.477 280 G N 2.663 111.317 108.800 -0.243 0.000 2.253 280 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.209 280 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.209 280 G C 0.767 175.512 174.900 -0.258 0.000 0.997 280 G CA 0.194 45.157 45.100 -0.228 0.000 0.640 280 G HN 0.746 nan 8.290 nan 0.000 0.496 281 G N 0.520 109.169 108.800 -0.251 0.000 2.662 281 G HA2 0.208 4.168 3.960 -0.001 0.000 0.215 281 G HA3 0.208 4.168 3.960 -0.001 0.000 0.215 281 G C 0.688 175.416 174.900 -0.286 0.000 1.310 281 G CA 1.060 46.021 45.100 -0.230 0.000 0.849 281 G HN 1.198 nan 8.290 nan 0.000 0.568 282 N N 0.382 118.918 118.700 -0.272 0.000 2.608 282 N HA -0.147 4.592 4.740 -0.001 0.000 0.273 282 N C 0.346 175.713 175.510 -0.239 0.000 1.133 282 N CA 0.843 53.713 53.050 -0.299 0.000 0.726 282 N CB -1.285 36.863 38.487 -0.565 0.000 0.890 282 N HN 0.750 nan 8.380 nan 0.000 0.548 283 I N -0.388 120.076 120.570 -0.176 0.000 3.015 283 I HA 0.072 4.241 4.170 -0.001 0.000 0.309 283 I C -1.584 174.640 176.117 0.178 0.000 1.229 283 I CA -0.684 60.553 61.300 -0.104 0.000 1.430 283 I CB 0.097 37.815 38.000 -0.472 0.000 1.347 283 I HN 0.184 nan 8.210 nan 0.000 0.544 284 P HA 0.133 nan 4.420 nan 0.000 0.270 284 P C -0.298 177.358 177.300 0.593 0.000 1.223 284 P CA -0.204 63.257 63.100 0.601 0.000 0.785 284 P CB 0.610 32.746 31.700 0.727 0.000 0.923 285 A N 2.539 125.652 122.820 0.487 0.000 2.366 285 A HA 0.265 4.584 4.320 -0.001 0.000 0.249 285 A C 1.153 178.919 177.584 0.304 0.000 1.084 285 A CA -0.473 51.814 52.037 0.416 0.000 0.794 285 A CB -0.471 18.703 19.000 0.291 0.000 1.034 285 A HN 0.574 nan 8.150 nan 0.000 0.491 286 L N -0.469 120.883 121.223 0.216 0.000 2.483 286 L HA 0.378 4.718 4.340 -0.001 0.000 0.159 286 L C 0.049 176.896 176.870 -0.039 0.000 1.273 286 L CA 0.266 55.080 54.840 -0.043 0.000 2.526 286 L CB -0.096 41.897 42.059 -0.109 0.000 2.598 286 L HN 0.686 nan 8.230 nan 0.000 0.766 287 L N -0.461 120.716 121.223 -0.077 0.000 2.847 287 L HA 0.186 4.525 4.340 -0.001 0.000 0.261 287 L C -1.120 175.711 176.870 -0.066 0.000 0.926 287 L CA -0.459 54.337 54.840 -0.073 0.000 1.010 287 L CB 1.447 43.448 42.059 -0.096 0.000 1.538 287 L HN 0.293 nan 8.230 nan 0.000 0.465 288 D N 3.836 124.204 120.400 -0.053 0.000 2.383 288 D HA 0.028 4.668 4.640 -0.001 0.000 0.275 288 D C 1.344 177.644 176.300 -0.000 0.000 1.344 288 D CA 0.331 54.308 54.000 -0.038 0.000 0.984 288 D CB 1.178 41.962 40.800 -0.027 0.000 1.104 288 D HN 0.459 nan 8.370 nan 0.000 0.524 289 V N 3.998 123.909 119.914 -0.005 0.000 2.250 289 V HA -0.283 3.837 4.120 -0.001 0.000 0.250 289 V C 1.964 178.088 176.094 0.050 0.000 1.060 289 V CA 1.643 63.958 62.300 0.026 0.000 1.030 289 V CB -0.318 31.510 31.823 0.008 0.000 0.643 289 V HN 0.500 nan 8.190 nan 0.000 0.445 290 D N 0.420 120.832 120.400 0.019 0.000 2.224 290 D HA 0.029 4.668 4.640 -0.001 0.000 0.205 290 D C 1.664 177.972 176.300 0.014 0.000 0.965 290 D CA 1.363 55.368 54.000 0.009 0.000 0.852 290 D CB -0.131 40.666 40.800 -0.005 0.000 0.947 290 D HN 0.511 nan 8.370 nan 0.000 0.494 291 A N -0.637 122.200 122.820 0.029 0.000 2.648 291 A HA 0.134 4.453 4.320 -0.001 0.000 0.269 291 A C 0.577 178.229 177.584 0.112 0.000 1.392 291 A CA -0.043 52.018 52.037 0.039 0.000 1.019 291 A CB -0.448 18.564 19.000 0.021 0.000 1.009 291 A HN 0.313 nan 8.150 nan 0.000 0.565 292 Y N -2.449 117.832 120.300 -0.032 0.000 3.032 292 Y HA 0.070 4.620 4.550 -0.001 0.000 0.232 292 Y C 1.730 177.614 175.900 -0.026 0.000 1.107 292 Y CA 0.761 58.843 58.100 -0.031 0.000 1.355 292 Y CB -0.073 38.365 38.460 -0.036 0.000 1.413 292 Y HN 0.224 nan 8.280 nan 0.000 0.447 293 Q N 0.823 120.568 119.800 -0.092 0.000 2.083 293 Q HA 0.061 4.401 4.340 -0.001 0.000 0.198 293 Q C 1.544 177.464 176.000 -0.132 0.000 0.969 293 Q CA 1.442 57.156 55.803 -0.148 0.000 0.838 293 Q CB 0.072 28.815 28.738 0.007 0.000 0.900 293 Q HN 0.534 nan 8.270 nan 0.000 0.436 294 A N -0.357 122.417 122.820 -0.077 0.000 2.278 294 A HA 0.090 4.410 4.320 -0.001 0.000 0.212 294 A C 1.254 178.793 177.584 -0.075 0.000 1.213 294 A CA 0.362 52.361 52.037 -0.065 0.000 0.840 294 A CB 0.146 19.124 19.000 -0.036 0.000 0.866 294 A HN 0.140 nan 8.150 nan 0.000 0.489 295 S N -0.366 115.267 115.700 -0.110 0.000 2.711 295 S HA 0.619 5.088 4.470 -0.001 0.000 0.247 295 S C -0.222 174.295 174.600 -0.139 0.000 1.079 295 S CA -0.313 57.829 58.200 -0.098 0.000 1.050 295 S CB -0.533 62.632 63.200 -0.059 0.000 0.885 295 S HN 0.376 nan 8.310 nan 0.000 0.498 313 K N 1.060 121.484 120.400 0.041 0.000 2.345 313 K HA 0.711 5.030 4.320 -0.001 0.000 0.255 313 K C -1.981 174.671 176.600 0.086 0.000 0.934 313 K CA -1.179 55.164 56.287 0.094 0.000 0.801 313 K CB 1.860 34.432 32.500 0.119 0.000 1.137 313 K HN -0.158 nan 8.250 nan 0.000 0.424 314 P HA 0.029 nan 4.420 nan 0.000 0.266 314 P C 1.024 178.369 177.300 0.074 0.000 1.561 314 P CA -0.249 62.901 63.100 0.082 0.000 1.089 314 P CB 0.016 31.758 31.700 0.071 0.000 1.534 315 V N -0.037 119.910 119.914 0.055 0.000 2.252 315 V HA -0.308 3.812 4.120 -0.001 0.000 0.255 315 V C 1.943 177.975 176.094 -0.102 0.000 1.071 315 V CA 2.242 64.481 62.300 -0.102 0.000 1.050 315 V CB -2.105 29.599 31.823 -0.198 0.000 0.654 315 V HN 0.300 nan 8.190 nan 0.000 0.448 316 I N -0.837 119.690 120.570 -0.072 0.000 3.443 316 I HA 0.278 4.448 4.170 -0.001 0.000 0.312 316 I C 0.722 176.808 176.117 -0.052 0.000 1.155 316 I CA 0.378 61.634 61.300 -0.074 0.000 1.210 316 I CB -0.762 37.198 38.000 -0.067 0.000 0.999 316 I HN 0.168 nan 8.210 nan 0.000 0.537 317 K N 3.055 123.429 120.400 -0.044 0.000 2.334 317 K HA 0.539 4.859 4.320 -0.001 0.000 0.265 317 K C -2.649 173.929 176.600 -0.036 0.000 1.039 317 K CA -2.402 53.867 56.287 -0.030 0.000 0.920 317 K CB 0.937 33.430 32.500 -0.013 0.000 1.160 317 K HN 0.019 nan 8.250 nan 0.000 0.451 318 P HA 0.031 nan 4.420 nan 0.000 0.272 318 P C -0.590 176.686 177.300 -0.041 0.000 1.230 318 P CA -0.454 62.639 63.100 -0.012 0.000 0.788 318 P CB 0.586 32.302 31.700 0.026 0.000 0.949 319 L N 2.048 123.225 121.223 -0.075 0.000 2.391 319 L HA 0.055 4.394 4.340 -0.001 0.000 0.249 319 L C 1.817 178.521 176.870 -0.276 0.000 1.308 319 L CA 0.331 55.057 54.840 -0.189 0.000 1.209 319 L CB -1.208 40.694 42.059 -0.261 0.000 1.401 319 L HN 0.464 nan 8.230 nan 0.000 0.416 320 T N 0.617 115.097 114.554 -0.123 0.000 2.684 320 T HA -0.237 4.113 4.350 -0.001 0.000 0.267 320 T C 0.803 175.455 174.700 -0.081 0.000 1.032 320 T CA 2.160 64.226 62.100 -0.056 0.000 1.155 320 T CB 0.080 68.937 68.868 -0.018 0.000 0.857 320 T HN 0.674 nan 8.240 nan 0.000 0.457 321 E N -0.593 119.505 120.200 -0.170 0.000 2.428 321 E HA 0.593 4.943 4.350 -0.001 0.000 0.259 321 E C -1.282 175.161 176.600 -0.263 0.000 0.930 321 E CA -0.945 55.383 56.400 -0.120 0.000 0.823 321 E CB 1.283 30.962 29.700 -0.034 0.000 1.403 321 E HN 0.120 nan 8.360 nan 0.000 0.415 322 D N -0.675 119.672 120.400 -0.088 0.000 2.857 322 D HA 0.170 4.809 4.640 -0.001 0.000 0.227 322 D C 0.401 176.714 176.300 0.021 0.000 1.192 322 D CA -0.260 53.704 54.000 -0.059 0.000 0.857 322 D CB 2.064 42.911 40.800 0.079 0.000 1.645 322 D HN 0.355 nan 8.370 nan 0.000 0.482 323 S N 2.193 117.900 115.700 0.012 0.000 2.396 323 S HA -0.317 4.153 4.470 -0.001 0.000 0.476 323 S C 0.848 175.471 174.600 0.038 0.000 1.048 323 S CA 1.993 60.209 58.200 0.027 0.000 2.784 323 S CB -0.331 62.892 63.200 0.039 0.000 2.036 323 S HN 0.595 nan 8.310 nan 0.000 0.520 324 K N 1.193 121.630 120.400 0.062 0.000 3.226 324 K HA 0.139 4.459 4.320 -0.001 0.000 0.268 324 K C -0.049 176.596 176.600 0.074 0.000 1.217 324 K CA -0.158 56.169 56.287 0.067 0.000 1.242 324 K CB 0.161 32.706 32.500 0.076 0.000 1.389 324 K HN 0.277 nan 8.250 nan 0.000 0.406 325 K N 1.960 122.395 120.400 0.058 0.000 3.974 325 K HA -0.188 4.131 4.320 -0.001 0.000 0.280 325 K C -1.360 175.286 176.600 0.077 0.000 0.949 325 K CA 0.699 57.018 56.287 0.053 0.000 0.817 325 K CB -0.717 31.809 32.500 0.044 0.000 1.535 325 K HN 0.546 nan 8.250 nan 0.000 0.444 326 R N 0.826 121.389 120.500 0.106 0.000 2.388 326 R HA 0.276 4.615 4.340 -0.001 0.000 0.314 326 R C 0.220 176.650 176.300 0.217 0.000 0.959 326 R CA -0.590 55.599 56.100 0.148 0.000 0.851 326 R CB 1.278 31.684 30.300 0.177 0.000 1.168 326 R HN 0.306 nan 8.270 nan 0.000 0.472 327 S N 1.743 117.541 115.700 0.163 0.000 2.568 327 S HA 0.034 4.503 4.470 -0.001 0.000 0.282 327 S C 0.267 175.062 174.600 0.326 0.000 1.338 327 S CA -0.358 57.954 58.200 0.188 0.000 1.045 327 S CB 0.365 63.617 63.200 0.087 0.000 0.873 327 S HN 0.708 nan 8.310 nan 0.000 0.516 328 Y N 1.064 121.391 120.300 0.045 0.000 2.468 328 Y HA 0.210 4.760 4.550 -0.001 0.000 0.268 328 Y C 0.670 176.546 175.900 -0.041 0.000 1.177 328 Y CA -0.694 57.455 58.100 0.081 0.000 1.265 328 Y CB -0.205 38.340 38.460 0.141 0.000 1.103 328 Y HN 0.759 nan 8.280 nan 0.000 0.522 329 N N 1.243 119.960 118.700 0.029 0.000 2.714 329 N HA -0.214 4.526 4.740 -0.001 0.000 0.252 329 N C -0.825 174.671 175.510 -0.023 0.000 1.014 329 N CA 0.393 53.396 53.050 -0.079 0.000 0.735 329 N CB -1.691 36.624 38.487 -0.287 0.000 0.924 329 N HN 0.375 nan 8.380 nan 0.000 0.540 330 L N 0.817 122.082 121.223 0.070 0.000 2.456 330 L HA 0.094 4.434 4.340 -0.001 0.000 0.272 330 L C 2.437 179.348 176.870 0.068 0.000 1.189 330 L CA -0.639 54.261 54.840 0.100 0.000 0.846 330 L CB 0.244 42.376 42.059 0.122 0.000 1.111 330 L HN 0.074 nan 8.230 nan 0.000 0.475 331 I N -0.372 120.252 120.570 0.091 0.000 2.145 331 I HA -0.230 3.939 4.170 -0.001 0.000 0.244 331 I C 1.184 177.333 176.117 0.054 0.000 1.075 331 I CA 1.596 62.942 61.300 0.077 0.000 1.332 331 I CB -0.864 37.203 38.000 0.111 0.000 1.033 331 I HN 0.731 nan 8.210 nan 0.000 0.410 332 S N -0.759 114.973 115.700 0.053 0.000 2.705 332 S HA 0.369 4.839 4.470 -0.001 0.000 0.280 332 S C 0.656 175.274 174.600 0.031 0.000 1.174 332 S CA -0.671 57.550 58.200 0.034 0.000 0.823 332 S CB 1.429 64.645 63.200 0.027 0.000 1.162 332 S HN 0.142 nan 8.310 nan 0.000 0.487 333 N N 1.382 120.093 118.700 0.019 0.000 2.309 333 N HA -0.068 4.672 4.740 -0.001 0.000 0.182 333 N C 0.655 176.167 175.510 0.003 0.000 1.018 333 N CA 0.875 53.932 53.050 0.012 0.000 0.876 333 N CB -0.215 38.275 38.487 0.006 0.000 0.972 333 N HN 0.543 nan 8.380 nan 0.000 0.434 334 D N 1.060 121.460 120.400 -0.001 0.000 2.117 334 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 334 D C 0.829 177.112 176.300 -0.029 0.000 0.982 334 D CA 0.508 54.499 54.000 -0.015 0.000 0.828 334 D CB -0.040 40.752 40.800 -0.012 0.000 0.967 334 D HN 0.217 nan 8.370 nan 0.000 0.464 335 S N 0.282 115.978 115.700 -0.007 0.000 2.549 335 S HA 0.076 4.546 4.470 -0.001 0.000 0.283 335 S C 1.103 175.682 174.600 -0.036 0.000 1.320 335 S CA -0.041 58.150 58.200 -0.016 0.000 1.058 335 S CB 1.302 64.546 63.200 0.074 0.000 0.882 335 S HN 0.190 nan 8.310 nan 0.000 0.498 336 T N 0.580 115.033 114.554 -0.168 0.000 3.122 336 T HA 0.346 4.696 4.350 -0.001 0.000 0.250 336 T C -0.068 174.635 174.700 0.005 0.000 1.067 336 T CA -0.472 61.536 62.100 -0.154 0.000 0.966 336 T CB -0.823 67.891 68.868 -0.258 0.000 1.002 336 T HN 0.577 nan 8.240 nan 0.000 0.542 337 F N 1.756 121.783 119.950 0.127 0.000 2.575 337 F HA 0.613 5.140 4.527 -0.001 0.000 0.330 337 F C 0.871 176.746 175.800 0.126 0.000 1.056 337 F CA -1.496 56.588 58.000 0.140 0.000 0.964 337 F CB 1.662 40.719 39.000 0.095 0.000 1.258 337 F HN -0.034 nan 8.300 nan 0.000 0.484 338 T N -2.153 112.604 114.554 0.339 0.000 2.944 338 T HA 0.233 4.582 4.350 -0.001 0.000 0.284 338 T C 0.284 175.049 174.700 0.109 0.000 1.010 338 T CA -0.684 61.537 62.100 0.202 0.000 1.025 338 T CB 1.653 70.649 68.868 0.213 0.000 1.079 338 T HN 0.711 nan 8.240 nan 0.000 0.516 339 Q N -0.347 119.458 119.800 0.008 0.000 2.472 339 Q HA 0.079 4.419 4.340 -0.001 0.000 0.208 339 Q C -0.489 175.513 176.000 0.003 0.000 0.958 339 Q CA 0.423 56.229 55.803 0.005 0.000 0.932 339 Q CB -0.154 28.528 28.738 -0.094 0.000 1.007 339 Q HN 0.672 nan 8.270 nan 0.000 0.508 340 Y N 0.750 121.025 120.300 -0.041 0.000 2.496 340 Y HA 0.136 4.686 4.550 -0.001 0.000 0.334 340 Y C 0.399 176.214 175.900 -0.142 0.000 1.080 340 Y CA -0.460 57.561 58.100 -0.131 0.000 1.355 340 Y CB 0.497 38.818 38.460 -0.233 0.000 1.193 340 Y HN -0.100 nan 8.280 nan 0.000 0.523 341 R N 1.797 122.356 120.500 0.098 0.000 2.460 341 R HA 0.400 4.739 4.340 -0.001 0.000 0.303 341 R C -0.856 175.385 176.300 -0.099 0.000 0.968 341 R CA -0.510 55.589 56.100 -0.002 0.000 0.889 341 R CB 1.633 32.001 30.300 0.114 0.000 1.123 341 R HN 0.560 nan 8.270 nan 0.000 0.455 342 S N 2.584 118.189 115.700 -0.157 0.000 2.478 342 S HA 0.131 4.600 4.470 -0.001 0.000 0.312 342 S C 0.318 174.894 174.600 -0.039 0.000 1.094 342 S CA -0.823 57.298 58.200 -0.132 0.000 1.081 342 S CB 0.580 63.634 63.200 -0.244 0.000 1.007 342 S HN 0.791 nan 8.310 nan 0.000 0.475 343 W N 5.421 126.719 121.300 -0.004 0.000 2.338 343 W HA -0.184 4.475 4.660 -0.001 0.000 0.304 343 W C 1.560 178.150 176.519 0.118 0.000 1.212 343 W CA 1.757 59.134 57.345 0.054 0.000 1.264 343 W CB -0.618 28.891 29.460 0.081 0.000 1.142 343 W HN 0.969 nan 8.180 nan 0.000 0.512 344 Y N 0.508 120.600 120.300 -0.347 0.000 2.224 344 Y HA -0.245 4.304 4.550 -0.001 0.000 0.289 344 Y C 2.239 177.861 175.900 -0.463 0.000 1.146 344 Y CA 2.531 60.334 58.100 -0.495 0.000 1.182 344 Y CB -0.417 37.976 38.460 -0.113 0.000 0.983 344 Y HN -0.084 nan 8.280 nan 0.000 0.524 345 L N -0.883 120.232 121.223 -0.179 0.000 2.156 345 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 345 L C 2.694 179.388 176.870 -0.293 0.000 1.095 345 L CA 0.893 55.608 54.840 -0.209 0.000 0.770 345 L CB -1.056 40.978 42.059 -0.042 0.000 0.914 345 L HN 0.275 nan 8.230 nan 0.000 0.439 346 A N -0.397 122.229 122.820 -0.324 0.000 1.897 346 A HA -0.249 4.071 4.320 -0.001 0.000 0.215 346 A C 2.197 179.551 177.584 -0.383 0.000 1.181 346 A CA 1.095 52.950 52.037 -0.303 0.000 0.620 346 A CB -0.766 18.091 19.000 -0.238 0.000 0.821 346 A HN 0.435 nan 8.150 nan 0.000 0.443 347 Y N 0.551 120.464 120.300 -0.644 0.000 2.293 347 Y HA -0.124 4.426 4.550 -0.001 0.000 0.291 347 Y C 2.158 177.750 175.900 -0.513 0.000 1.137 347 Y CA 1.946 59.694 58.100 -0.587 0.000 1.202 347 Y CB 0.088 37.993 38.460 -0.924 0.000 0.990 347 Y HN 0.315 nan 8.280 nan 0.000 0.537 348 N N -1.819 116.507 118.700 -0.625 0.000 2.508 348 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 348 N C 0.923 176.178 175.510 -0.424 0.000 1.034 348 N CA 1.141 53.792 53.050 -0.665 0.000 0.885 348 N CB -0.209 37.611 38.487 -1.112 0.000 1.135 348 N HN 0.425 nan 8.380 nan 0.000 0.435 349 Y N 0.452 120.595 120.300 -0.262 0.000 2.442 349 Y HA 0.353 4.903 4.550 -0.001 0.000 0.250 349 Y C 1.669 177.449 175.900 -0.199 0.000 1.113 349 Y CA -0.658 57.318 58.100 -0.207 0.000 1.273 349 Y CB 0.612 38.954 38.460 -0.197 0.000 1.138 349 Y HN -0.079 nan 8.280 nan 0.000 0.522 350 G N 0.098 108.839 108.800 -0.099 0.000 2.611 350 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.273 350 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.273 350 G C -0.780 174.050 174.900 -0.116 0.000 1.305 350 G CA -0.406 44.618 45.100 -0.127 0.000 1.010 350 G HN 0.042 nan 8.290 nan 0.000 0.509 351 D N -0.025 120.311 120.400 -0.106 0.000 2.382 351 D HA 0.115 4.755 4.640 -0.001 0.000 0.259 351 D C -1.310 174.927 176.300 -0.105 0.000 1.224 351 D CA -1.197 52.751 54.000 -0.087 0.000 0.894 351 D CB 1.576 42.335 40.800 -0.068 0.000 1.127 351 D HN -0.094 nan 8.370 nan 0.000 0.487 352 P HA -0.058 nan 4.420 nan 0.000 0.230 352 P C 0.460 177.710 177.300 -0.083 0.000 1.158 352 P CA 0.985 64.007 63.100 -0.131 0.000 0.769 352 P CB 0.446 32.077 31.700 -0.116 0.000 0.807 353 Q N -2.703 117.066 119.800 -0.052 0.000 2.391 353 Q HA 0.093 4.432 4.340 -0.001 0.000 0.243 353 Q C 1.657 177.654 176.000 -0.004 0.000 0.874 353 Q CA 0.914 56.705 55.803 -0.020 0.000 0.950 353 Q CB -0.346 28.384 28.738 -0.014 0.000 1.103 353 Q HN 0.109 nan 8.270 nan 0.000 0.544 354 T N -0.592 113.949 114.554 -0.023 0.000 2.976 354 T HA 0.189 4.538 4.350 -0.001 0.000 0.257 354 T C 0.876 175.563 174.700 -0.021 0.000 1.051 354 T CA 0.757 62.846 62.100 -0.019 0.000 1.141 354 T CB 0.082 68.927 68.868 -0.039 0.000 0.881 354 T HN 0.338 nan 8.240 nan 0.000 0.461 355 G N 0.232 109.007 108.800 -0.042 0.000 3.107 355 G HA2 0.526 4.486 3.960 -0.001 0.000 0.232 355 G HA3 0.526 4.486 3.960 -0.001 0.000 0.232 355 G C 0.476 175.375 174.900 -0.001 0.000 1.339 355 G CA -0.782 44.282 45.100 -0.059 0.000 1.033 355 G HN 0.068 nan 8.290 nan 0.000 0.567 356 I N -0.014 120.548 120.570 -0.013 0.000 2.576 356 I HA -0.165 4.005 4.170 -0.001 0.000 0.263 356 I C 2.704 178.951 176.117 0.216 0.000 1.183 356 I CA 0.991 62.379 61.300 0.146 0.000 1.432 356 I CB 0.011 38.117 38.000 0.178 0.000 1.100 356 I HN 0.523 nan 8.210 nan 0.000 0.452 357 R N -0.896 119.565 120.500 -0.067 0.000 2.148 357 R HA -0.132 4.207 4.340 -0.001 0.000 0.227 357 R C 2.376 178.670 176.300 -0.010 0.000 1.103 357 R CA 1.451 57.375 56.100 -0.293 0.000 0.983 357 R CB -0.129 29.803 30.300 -0.613 0.000 0.874 357 R HN 0.306 nan 8.270 nan 0.000 0.451 358 S N -0.521 115.232 115.700 0.087 0.000 2.406 358 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 358 S C 1.332 176.072 174.600 0.233 0.000 1.030 358 S CA 0.244 58.526 58.200 0.135 0.000 0.958 358 S CB -0.218 63.059 63.200 0.128 0.000 0.811 358 S HN 0.548 nan 8.310 nan 0.000 0.489 359 W N 1.603 122.959 121.300 0.094 0.000 2.388 359 W HA 0.069 4.729 4.660 -0.001 0.000 0.294 359 W C 0.969 177.602 176.519 0.190 0.000 1.212 359 W CA 1.147 58.570 57.345 0.130 0.000 1.271 359 W CB -0.133 29.408 29.460 0.135 0.000 1.126 359 W HN 0.250 nan 8.180 nan 0.000 0.535 360 T N -0.618 114.220 114.554 0.474 0.000 2.696 360 T HA 0.509 4.858 4.350 -0.001 0.000 0.291 360 T C -1.827 173.166 174.700 0.488 0.000 1.095 360 T CA -0.596 61.780 62.100 0.459 0.000 1.026 360 T CB 1.257 70.505 68.868 0.632 0.000 1.390 360 T HN -0.215 nan 8.240 nan 0.000 0.513 361 L N 1.860 123.310 121.223 0.379 0.000 2.455 361 L HA 0.735 5.074 4.340 -0.001 0.000 0.264 361 L C -1.709 175.154 176.870 -0.012 0.000 0.968 361 L CA -0.793 54.203 54.840 0.260 0.000 0.827 361 L CB 1.840 43.975 42.059 0.127 0.000 1.317 361 L HN 0.533 nan 8.230 nan 0.000 0.407 362 L N 4.846 125.852 121.223 -0.363 0.000 2.295 362 L HA 0.477 4.816 4.340 -0.001 0.000 0.288 362 L C -0.711 176.090 176.870 -0.114 0.000 1.079 362 L CA 0.361 54.979 54.840 -0.370 0.000 0.830 362 L CB -0.094 41.510 42.059 -0.759 0.000 1.200 362 L HN 0.741 nan 8.230 nan 0.000 0.438 363 C N 1.836 121.102 119.300 -0.058 0.000 2.595 363 C HA 0.698 5.157 4.460 -0.001 0.000 0.338 363 C C 0.714 175.683 174.990 -0.035 0.000 1.219 363 C CA -0.692 58.296 59.018 -0.049 0.000 1.811 363 C CB 1.798 29.494 27.740 -0.073 0.000 2.313 363 C HN 0.841 nan 8.230 nan 0.000 0.499 364 T N 1.029 115.553 114.554 -0.049 0.000 2.918 364 T HA 0.273 4.622 4.350 -0.001 0.000 0.302 364 T C -2.487 172.175 174.700 -0.064 0.000 1.045 364 T CA -0.743 61.321 62.100 -0.061 0.000 1.114 364 T CB 0.240 69.052 68.868 -0.094 0.000 0.965 364 T HN 0.528 nan 8.240 nan 0.000 0.540 365 P HA 0.151 nan 4.420 nan 0.000 0.261 365 P C -0.735 176.519 177.300 -0.077 0.000 1.183 365 P CA 0.200 63.263 63.100 -0.061 0.000 0.761 365 P CB 0.183 31.865 31.700 -0.031 0.000 0.785 366 D N 2.544 122.890 120.400 -0.091 0.000 2.412 366 D HA 0.065 4.704 4.640 -0.001 0.000 0.224 366 D C 0.970 177.220 176.300 -0.084 0.000 1.093 366 D CA -0.448 53.500 54.000 -0.087 0.000 0.850 366 D CB 0.777 41.520 40.800 -0.095 0.000 1.046 366 D HN -0.063 nan 8.370 nan 0.000 0.507 367 V N 3.433 123.303 119.914 -0.074 0.000 3.026 367 V HA -0.158 3.961 4.120 -0.001 0.000 0.265 367 V C 1.475 177.535 176.094 -0.057 0.000 1.121 367 V CA 2.363 64.622 62.300 -0.067 0.000 1.142 367 V CB -0.389 31.392 31.823 -0.071 0.000 0.730 367 V HN 0.754 nan 8.190 nan 0.000 0.503 368 T N -3.077 111.441 114.554 -0.061 0.000 3.031 368 T HA -0.019 4.331 4.350 -0.001 0.000 0.254 368 T C 1.299 175.956 174.700 -0.072 0.000 1.060 368 T CA 0.792 62.859 62.100 -0.055 0.000 1.135 368 T CB -0.166 68.674 68.868 -0.047 0.000 0.896 368 T HN 0.510 nan 8.240 nan 0.000 0.472 369 C N 0.154 119.403 119.300 -0.084 0.000 5.277 369 C HA -0.050 4.410 4.460 -0.001 0.000 0.225 369 C C 1.896 176.818 174.990 -0.113 0.000 1.237 369 C CA 0.423 59.382 59.018 -0.099 0.000 1.297 369 C CB -1.800 25.889 27.740 -0.084 0.000 1.947 369 C HN 0.856 nan 8.230 nan 0.000 0.642 370 G N -1.108 107.627 108.800 -0.108 0.000 4.130 370 G HA2 0.409 4.368 3.960 -0.001 0.000 0.162 370 G HA3 0.409 4.368 3.960 -0.001 0.000 0.162 370 G C 0.340 175.179 174.900 -0.103 0.000 1.099 370 G CA 0.897 45.926 45.100 -0.118 0.000 0.889 370 G HN 1.946 nan 8.290 nan 0.000 0.547 371 S N 0.962 116.609 115.700 -0.088 0.000 3.356 371 S HA -0.204 4.266 4.470 -0.001 0.000 0.376 371 S C -0.092 174.460 174.600 -0.081 0.000 0.924 371 S CA 1.444 59.602 58.200 -0.070 0.000 1.316 371 S CB -1.911 61.261 63.200 -0.047 0.000 0.922 371 S HN 0.720 nan 8.310 nan 0.000 0.553 372 E N 1.942 122.078 120.200 -0.108 0.000 2.349 372 E HA 0.242 4.591 4.350 -0.001 0.000 0.265 372 E C 0.817 177.340 176.600 -0.129 0.000 1.064 372 E CA -0.794 55.529 56.400 -0.128 0.000 0.886 372 E CB 0.440 30.038 29.700 -0.169 0.000 1.036 372 E HN 0.770 nan 8.360 nan 0.000 0.413 373 Q N 1.010 120.718 119.800 -0.153 0.000 2.260 373 Q HA 0.330 4.670 4.340 -0.001 0.000 0.242 373 Q C -0.264 175.534 176.000 -0.337 0.000 0.932 373 Q CA -0.621 55.081 55.803 -0.169 0.000 0.891 373 Q CB 1.209 29.895 28.738 -0.088 0.000 1.222 373 Q HN 0.318 nan 8.270 nan 0.000 0.453 374 V N -0.225 119.529 119.914 -0.267 0.000 2.975 374 V HA 0.667 4.786 4.120 -0.001 0.000 0.318 374 V C -1.062 174.880 176.094 -0.253 0.000 1.077 374 V CA -1.033 61.062 62.300 -0.340 0.000 1.000 374 V CB 0.996 32.675 31.823 -0.240 0.000 1.066 374 V HN 0.732 nan 8.190 nan 0.000 0.452 375 Y N -0.976 119.243 120.300 -0.134 0.000 2.442 375 Y HA 0.628 5.178 4.550 -0.001 0.000 0.344 375 Y C -0.743 175.051 175.900 -0.177 0.000 0.976 375 Y CA -1.121 56.917 58.100 -0.103 0.000 1.040 375 Y CB 1.293 39.757 38.460 0.006 0.000 1.228 375 Y HN 0.716 nan 8.280 nan 0.000 0.451 376 W N 1.664 122.983 121.300 0.031 0.000 2.316 376 W HA 0.640 5.300 4.660 -0.001 0.000 0.321 376 W C -0.458 176.009 176.519 -0.087 0.000 1.203 376 W CA -0.243 57.072 57.345 -0.050 0.000 1.214 376 W CB 1.471 30.840 29.460 -0.151 0.000 1.169 376 W HN 0.358 nan 8.180 nan 0.000 0.561 377 S N 3.194 119.005 115.700 0.184 0.000 2.672 377 S HA 0.489 4.959 4.470 -0.001 0.000 0.291 377 S C -0.552 173.985 174.600 -0.104 0.000 1.145 377 S CA -0.802 57.389 58.200 -0.014 0.000 1.013 377 S CB 0.883 64.078 63.200 -0.009 0.000 1.017 377 S HN 0.484 nan 8.310 nan 0.000 0.487 378 L N 3.048 124.180 121.223 -0.151 0.000 3.209 378 L HA 0.284 4.623 4.340 -0.001 0.000 0.279 378 L C -1.823 174.919 176.870 -0.214 0.000 1.301 378 L CA -1.529 53.207 54.840 -0.173 0.000 1.004 378 L CB 0.912 42.895 42.059 -0.127 0.000 1.402 378 L HN 0.424 nan 8.230 nan 0.000 0.577 379 P HA -0.055 nan 4.420 nan 0.000 0.239 379 P C 0.060 177.253 177.300 -0.179 0.000 1.184 379 P CA 0.749 63.702 63.100 -0.246 0.000 0.760 379 P CB -0.064 31.429 31.700 -0.345 0.000 0.884 380 D N -2.433 117.860 120.400 -0.177 0.000 2.363 380 D HA 0.167 4.806 4.640 -0.001 0.000 0.214 380 D C 1.510 177.754 176.300 -0.093 0.000 1.093 380 D CA 0.146 54.078 54.000 -0.113 0.000 0.837 380 D CB 0.125 40.864 40.800 -0.102 0.000 0.948 380 D HN 0.143 nan 8.370 nan 0.000 0.507 381 M N -0.715 118.822 119.600 -0.104 0.000 3.103 381 M HA 0.260 4.739 4.480 -0.001 0.000 0.208 381 M C -0.693 175.562 176.300 -0.074 0.000 1.849 381 M CA -0.034 55.212 55.300 -0.090 0.000 1.378 381 M CB 0.562 33.099 32.600 -0.105 0.000 1.142 381 M HN -0.123 nan 8.290 nan 0.000 0.600 382 M N 2.463 122.012 119.600 -0.085 0.000 2.249 382 M HA 0.057 4.537 4.480 -0.001 0.000 0.340 382 M C -0.313 175.953 176.300 -0.056 0.000 1.166 382 M CA 0.679 55.938 55.300 -0.068 0.000 1.115 382 M CB 0.311 32.861 32.600 -0.084 0.000 1.606 382 M HN 0.206 nan 8.290 nan 0.000 0.448 383 Q N 3.636 123.418 119.800 -0.029 0.000 2.276 383 Q HA 0.013 4.352 4.340 -0.001 0.000 0.267 383 Q C -0.445 175.531 176.000 -0.040 0.000 1.135 383 Q CA -0.135 55.657 55.803 -0.018 0.000 0.910 383 Q CB -0.216 28.525 28.738 0.005 0.000 1.271 383 Q HN 0.612 nan 8.270 nan 0.000 0.417 384 D N 5.041 125.411 120.400 -0.050 0.000 2.661 384 D HA -0.039 4.600 4.640 -0.001 0.000 0.244 384 D C -1.854 174.426 176.300 -0.033 0.000 1.196 384 D CA -0.684 53.272 54.000 -0.074 0.000 0.881 384 D CB 0.078 40.860 40.800 -0.031 0.000 1.141 384 D HN 0.245 nan 8.370 nan 0.000 0.530 385 P HA -0.066 nan 4.420 nan 0.000 0.272 385 P C 0.399 177.780 177.300 0.136 0.000 1.243 385 P CA -0.459 62.655 63.100 0.025 0.000 0.803 385 P CB 0.345 32.046 31.700 0.003 0.000 0.974 386 V N -2.820 117.169 119.914 0.126 0.000 2.694 386 V HA 0.152 4.271 4.120 -0.001 0.000 0.306 386 V C 1.580 177.766 176.094 0.154 0.000 1.054 386 V CA 0.794 63.159 62.300 0.109 0.000 1.161 386 V CB -0.892 30.969 31.823 0.064 0.000 0.916 386 V HN 1.116 nan 8.190 nan 0.000 0.490 387 T N 0.756 115.367 114.554 0.094 0.000 9.545 387 T HA -0.282 4.067 4.350 -0.001 0.000 0.344 387 T C -0.143 174.607 174.700 0.083 0.000 1.908 387 T CA 1.181 63.303 62.100 0.037 0.000 3.011 387 T CB -2.491 66.336 68.868 -0.068 0.000 2.298 387 T HN 0.902 nan 8.240 nan 0.000 0.992 388 F N 3.887 123.834 119.950 -0.005 0.000 2.472 388 F HA 0.554 5.081 4.527 -0.001 0.000 0.364 388 F C 1.382 177.189 175.800 0.012 0.000 1.090 388 F CA -0.902 57.099 58.000 0.001 0.000 1.188 388 F CB 0.631 39.630 39.000 -0.001 0.000 1.105 388 F HN 0.093 nan 8.300 nan 0.000 0.536 389 R N 1.665 122.303 120.500 0.231 0.000 2.585 389 R HA -0.023 4.317 4.340 -0.001 0.000 0.275 389 R C 0.215 176.602 176.300 0.144 0.000 1.018 389 R CA -0.059 56.124 56.100 0.139 0.000 1.072 389 R CB 0.741 31.105 30.300 0.105 0.000 0.953 389 R HN 0.552 nan 8.270 nan 0.000 0.419 390 S N 1.937 117.698 115.700 0.102 0.000 2.409 390 S HA 0.175 4.644 4.470 -0.001 0.000 0.308 390 S C -0.056 174.602 174.600 0.097 0.000 1.080 390 S CA -0.234 58.024 58.200 0.096 0.000 1.081 390 S CB 0.434 63.674 63.200 0.067 0.000 1.009 390 S HN 0.567 nan 8.310 nan 0.000 0.502 391 T N 2.068 116.701 114.554 0.133 0.000 2.831 391 T HA 0.616 4.965 4.350 -0.001 0.000 0.287 391 T C 0.391 175.175 174.700 0.140 0.000 1.070 391 T CA -0.218 61.940 62.100 0.096 0.000 1.010 391 T CB 1.485 70.380 68.868 0.045 0.000 1.264 391 T HN 0.668 nan 8.240 nan 0.000 0.532 392 S N 0.325 116.049 115.700 0.040 0.000 2.937 392 S HA 0.306 4.776 4.470 -0.001 0.000 0.252 392 S C 0.109 174.610 174.600 -0.166 0.000 1.022 392 S CA -0.457 57.769 58.200 0.045 0.000 1.079 392 S CB 0.039 63.281 63.200 0.069 0.000 1.035 392 S HN 0.635 nan 8.310 nan 0.000 0.594 393 Q N 1.385 121.012 119.800 -0.289 0.000 2.349 393 Q HA 0.426 4.765 4.340 -0.001 0.000 0.254 393 Q C 0.397 175.951 176.000 -0.743 0.000 0.980 393 Q CA -0.315 55.282 55.803 -0.344 0.000 0.924 393 Q CB 0.512 29.135 28.738 -0.191 0.000 1.209 393 Q HN 0.507 nan 8.270 nan 0.000 0.445 394 I N 1.872 122.019 120.570 -0.704 0.000 3.102 394 I HA -0.230 3.939 4.170 -0.001 0.000 0.278 394 I C 1.073 176.927 176.117 -0.439 0.000 1.316 394 I CA 0.827 61.631 61.300 -0.827 0.000 1.425 394 I CB 0.091 37.968 38.000 -0.204 0.000 1.073 394 I HN 0.430 nan 8.210 nan 0.000 0.503 395 S N -0.694 114.808 115.700 -0.330 0.000 2.539 395 S HA 0.122 4.592 4.470 -0.001 0.000 0.221 395 S C 1.160 175.723 174.600 -0.063 0.000 0.987 395 S CA -0.221 57.905 58.200 -0.124 0.000 0.929 395 S CB -0.035 63.115 63.200 -0.083 0.000 0.832 395 S HN 0.504 nan 8.310 nan 0.000 0.492 396 N N 0.334 118.955 118.700 -0.131 0.000 2.217 396 N HA 0.215 4.954 4.740 -0.001 0.000 0.239 396 N C -1.189 174.395 175.510 0.124 0.000 1.330 396 N CA -0.108 52.952 53.050 0.017 0.000 0.838 396 N CB 0.364 38.850 38.487 -0.002 0.000 1.287 396 N HN 0.071 nan 8.380 nan 0.000 0.498 397 F N 3.351 123.335 119.950 0.057 0.000 2.590 397 F HA 0.145 4.672 4.527 -0.001 0.000 0.389 397 F C -1.487 174.285 175.800 -0.046 0.000 1.049 397 F CA -1.571 56.436 58.000 0.012 0.000 1.199 397 F CB -0.127 38.873 39.000 -0.000 0.000 1.058 397 F HN 0.063 nan 8.300 nan 0.000 0.556 398 P HA -0.089 nan 4.420 nan 0.000 0.265 398 P C -0.421 176.567 177.300 -0.519 0.000 1.167 398 P CA 0.220 63.068 63.100 -0.420 0.000 0.760 398 P CB 0.451 31.984 31.700 -0.278 0.000 0.783 399 V N 3.975 123.296 119.914 -0.990 0.000 2.394 399 V HA 0.099 4.218 4.120 -0.001 0.000 0.282 399 V C 1.537 177.401 176.094 -0.385 0.000 1.031 399 V CA -0.170 61.824 62.300 -0.510 0.000 0.881 399 V CB 1.566 33.130 31.823 -0.432 0.000 0.982 399 V HN 0.502 nan 8.190 nan 0.000 0.451 400 V N 1.742 121.543 119.914 -0.187 0.000 3.565 400 V HA 0.714 4.833 4.120 -0.001 0.000 0.260 400 V C 0.676 176.713 176.094 -0.096 0.000 1.231 400 V CA 0.891 63.110 62.300 -0.136 0.000 1.100 400 V CB 0.117 31.872 31.823 -0.114 0.000 0.807 400 V HN 0.962 nan 8.190 nan 0.000 0.454 401 G N -0.842 107.901 108.800 -0.096 0.000 2.616 401 G HA2 0.707 4.666 3.960 -0.001 0.000 0.294 401 G HA3 0.707 4.666 3.960 -0.001 0.000 0.294 401 G C -1.496 173.382 174.900 -0.037 0.000 1.489 401 G CA -0.134 44.850 45.100 -0.194 0.000 0.836 401 G HN 1.024 nan 8.290 nan 0.000 0.527 402 A N 0.834 123.708 122.820 0.090 0.000 2.385 402 A HA 0.824 5.144 4.320 -0.001 0.000 0.290 402 A C -0.405 177.361 177.584 0.302 0.000 1.094 402 A CA -0.434 51.767 52.037 0.272 0.000 0.729 402 A CB 1.564 20.790 19.000 0.377 0.000 1.194 402 A HN 0.649 nan 8.150 nan 0.000 0.442 403 E N 0.944 121.314 120.200 0.283 0.000 2.254 403 E HA 0.564 4.914 4.350 -0.001 0.000 0.261 403 E C -0.931 175.745 176.600 0.127 0.000 1.051 403 E CA -0.762 55.807 56.400 0.282 0.000 0.902 403 E CB 1.217 31.125 29.700 0.346 0.000 1.168 403 E HN 0.575 nan 8.360 nan 0.000 0.423 404 L N 2.751 124.032 121.223 0.097 0.000 2.305 404 L HA 0.266 4.605 4.340 -0.001 0.000 0.281 404 L C -0.835 176.044 176.870 0.015 0.000 1.085 404 L CA -0.149 54.710 54.840 0.032 0.000 0.813 404 L CB 0.940 43.012 42.059 0.022 0.000 1.157 404 L HN 0.511 nan 8.230 nan 0.000 0.436 405 L N 8.507 129.713 121.223 -0.028 0.000 2.628 405 L HA 0.200 4.539 4.340 -0.001 0.000 0.274 405 L C -1.841 175.021 176.870 -0.013 0.000 1.209 405 L CA -0.473 54.348 54.840 -0.032 0.000 0.930 405 L CB 0.080 42.102 42.059 -0.063 0.000 1.183 405 L HN 0.542 nan 8.230 nan 0.000 0.492 406 P HA 0.143 nan 4.420 nan 0.000 0.244 406 P C -1.447 175.858 177.300 0.008 0.000 1.769 406 P CA 0.010 63.113 63.100 0.005 0.000 1.102 406 P CB -0.006 31.705 31.700 0.017 0.000 1.937 407 V N 1.373 121.306 119.914 0.032 0.000 2.711 407 V HA 0.612 4.731 4.120 -0.001 0.000 0.304 407 V C -0.575 175.603 176.094 0.140 0.000 1.097 407 V CA -0.778 61.571 62.300 0.081 0.000 0.906 407 V CB 1.937 33.773 31.823 0.020 0.000 1.015 407 V HN 0.589 nan 8.190 nan 0.000 0.427 408 H N 1.956 121.005 119.070 -0.035 0.000 2.864 408 H HA 0.780 5.335 4.556 -0.001 0.000 0.354 408 H C -0.346 174.950 175.328 -0.053 0.000 1.208 408 H CA -0.411 55.611 56.048 -0.045 0.000 1.191 408 H CB 1.740 31.476 29.762 -0.044 0.000 1.889 408 H HN 0.829 nan 8.280 nan 0.000 0.574 409 S N 0.769 116.426 115.700 -0.073 0.000 2.465 409 S HA 0.342 4.811 4.470 -0.001 0.000 0.279 409 S C -0.040 174.353 174.600 -0.345 0.000 1.201 409 S CA -0.885 57.196 58.200 -0.198 0.000 1.053 409 S CB 0.848 63.980 63.200 -0.113 0.000 0.953 409 S HN 0.542 nan 8.310 nan 0.000 0.488 410 K N 2.882 123.021 120.400 -0.435 0.000 2.316 410 K HA 0.406 4.726 4.320 -0.001 0.000 0.267 410 K C -0.548 175.675 176.600 -0.629 0.000 1.025 410 K CA -0.263 55.716 56.287 -0.512 0.000 0.896 410 K CB 0.979 33.167 32.500 -0.519 0.000 1.124 410 K HN 0.753 nan 8.250 nan 0.000 0.451 411 S N 3.355 118.707 115.700 -0.580 0.000 2.585 411 S HA 0.622 5.091 4.470 -0.001 0.000 0.277 411 S C -0.429 173.733 174.600 -0.731 0.000 1.241 411 S CA -0.692 57.228 58.200 -0.466 0.000 1.041 411 S CB 0.468 63.540 63.200 -0.214 0.000 0.987 411 S HN 0.362 nan 8.310 nan 0.000 0.512 412 F N -0.266 119.685 119.950 0.002 0.000 2.664 412 F HA 0.554 5.081 4.527 -0.001 0.000 0.329 412 F C -0.578 175.303 175.800 0.135 0.000 1.090 412 F CA -1.227 56.795 58.000 0.038 0.000 0.978 412 F CB 1.085 40.093 39.000 0.014 0.000 1.378 412 F HN 0.542 nan 8.300 nan 0.000 0.495 413 Y N 1.038 121.447 120.300 0.182 0.000 2.446 413 Y HA 0.552 5.101 4.550 -0.001 0.000 0.338 413 Y C -0.891 175.048 175.900 0.066 0.000 1.055 413 Y CA -1.091 57.061 58.100 0.086 0.000 1.101 413 Y CB 1.764 40.251 38.460 0.044 0.000 1.221 413 Y HN 0.619 nan 8.280 nan 0.000 0.460 414 N N 2.911 121.601 118.700 -0.017 0.000 2.697 414 N HA 0.143 4.882 4.740 -0.001 0.000 0.271 414 N C -1.048 174.266 175.510 -0.326 0.000 1.149 414 N CA -0.257 52.731 53.050 -0.103 0.000 0.939 414 N CB 0.977 39.431 38.487 -0.055 0.000 1.534 414 N HN 0.606 nan 8.380 nan 0.000 0.556 415 D N 1.225 121.461 120.400 -0.273 0.000 2.347 415 D HA 0.039 4.679 4.640 -0.001 0.000 0.213 415 D C 0.635 176.717 176.300 -0.363 0.000 0.985 415 D CA 0.780 54.579 54.000 -0.335 0.000 0.879 415 D CB 0.440 41.121 40.800 -0.199 0.000 0.919 415 D HN 0.611 nan 8.370 nan 0.000 0.526 416 Q N -0.375 119.284 119.800 -0.235 0.000 2.491 416 Q HA 0.105 4.445 4.340 -0.001 0.000 0.214 416 Q C 1.633 177.537 176.000 -0.160 0.000 0.970 416 Q CA 0.241 55.935 55.803 -0.182 0.000 0.960 416 Q CB 0.241 29.034 28.738 0.091 0.000 0.996 416 Q HN 0.189 nan 8.270 nan 0.000 0.524 417 A N -0.041 122.648 122.820 -0.219 0.000 2.014 417 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 417 A C 2.120 179.590 177.584 -0.190 0.000 1.163 417 A CA 0.819 52.749 52.037 -0.178 0.000 0.652 417 A CB -0.155 18.721 19.000 -0.208 0.000 0.808 417 A HN 0.251 nan 8.150 nan 0.000 0.449 418 V N -1.191 118.530 119.914 -0.322 0.000 2.307 418 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 418 V C 1.732 177.721 176.094 -0.175 0.000 1.045 418 V CA 1.547 63.655 62.300 -0.320 0.000 1.024 418 V CB -1.039 30.475 31.823 -0.515 0.000 0.651 418 V HN 0.760 nan 8.190 nan 0.000 0.449 419 Y N 0.438 120.733 120.300 -0.010 0.000 2.596 419 Y HA 0.159 4.709 4.550 -0.001 0.000 0.316 419 Y C 2.276 178.186 175.900 0.016 0.000 1.156 419 Y CA 0.122 58.227 58.100 0.008 0.000 1.300 419 Y CB -0.618 37.850 38.460 0.013 0.000 1.130 419 Y HN 0.287 nan 8.280 nan 0.000 0.518 420 S N -0.337 115.406 115.700 0.071 0.000 2.399 420 S HA -0.299 4.170 4.470 -0.001 0.000 0.231 420 S C 1.930 176.587 174.600 0.095 0.000 1.022 420 S CA 1.273 59.509 58.200 0.061 0.000 0.983 420 S CB -0.239 62.966 63.200 0.008 0.000 0.803 420 S HN 0.674 nan 8.310 nan 0.000 0.480 421 Q N 1.233 121.093 119.800 0.099 0.000 2.061 421 Q HA -0.065 4.275 4.340 -0.001 0.000 0.204 421 Q C 1.819 177.897 176.000 0.129 0.000 0.984 421 Q CA 1.538 57.407 55.803 0.110 0.000 0.846 421 Q CB -0.321 28.476 28.738 0.097 0.000 0.902 421 Q HN 0.690 nan 8.270 nan 0.000 0.421 422 L N 0.775 122.088 121.223 0.150 0.000 2.650 422 L HA 0.016 4.355 4.340 -0.001 0.000 0.235 422 L C 1.876 178.833 176.870 0.145 0.000 1.149 422 L CA -0.196 54.724 54.840 0.135 0.000 0.887 422 L CB -0.133 41.991 42.059 0.109 0.000 1.021 422 L HN 0.270 nan 8.230 nan 0.000 0.441 423 I N -0.492 120.163 120.570 0.141 0.000 2.188 423 I HA -0.175 3.995 4.170 -0.001 0.000 0.237 423 I C 2.611 178.808 176.117 0.134 0.000 1.073 423 I CA 0.871 62.249 61.300 0.129 0.000 1.359 423 I CB -0.195 37.872 38.000 0.112 0.000 1.083 423 I HN 0.254 nan 8.210 nan 0.000 0.412 424 R N 0.786 121.371 120.500 0.142 0.000 2.096 424 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 424 R C 2.111 178.475 176.300 0.106 0.000 1.127 424 R CA 1.291 57.472 56.100 0.135 0.000 0.968 424 R CB -0.686 29.735 30.300 0.201 0.000 0.861 424 R HN 0.562 nan 8.270 nan 0.000 0.440 425 Q N -0.864 119.016 119.800 0.133 0.000 2.170 425 Q HA -0.055 4.285 4.340 -0.001 0.000 0.203 425 Q C 1.409 177.490 176.000 0.135 0.000 0.976 425 Q CA 1.099 56.963 55.803 0.102 0.000 0.858 425 Q CB 0.099 28.884 28.738 0.078 0.000 0.907 425 Q HN 0.370 nan 8.270 nan 0.000 0.433 426 F N -0.765 119.188 119.950 0.005 0.000 2.682 426 F HA 0.069 4.596 4.527 -0.001 0.000 0.308 426 F C 1.661 177.454 175.800 -0.011 0.000 1.093 426 F CA -0.325 57.671 58.000 -0.007 0.000 1.244 426 F CB 0.783 39.781 39.000 -0.004 0.000 1.052 426 F HN 0.002 nan 8.300 nan 0.000 0.573 427 T N -0.804 113.840 114.554 0.149 0.000 2.614 427 T HA -0.167 4.182 4.350 -0.001 0.000 0.263 427 T C 1.552 176.256 174.700 0.006 0.000 1.055 427 T CA 1.992 64.120 62.100 0.045 0.000 1.162 427 T CB -0.102 68.797 68.868 0.052 0.000 0.863 427 T HN 0.158 nan 8.240 nan 0.000 0.414 428 S N -1.713 113.989 115.700 0.003 0.000 2.506 428 S HA 0.215 4.684 4.470 -0.001 0.000 0.255 428 S C 0.117 174.668 174.600 -0.082 0.000 0.976 428 S CA -0.250 57.926 58.200 -0.040 0.000 1.493 428 S CB -0.090 63.065 63.200 -0.075 0.000 1.241 428 S HN 0.280 nan 8.310 nan 0.000 0.655 429 L N 2.266 123.420 121.223 -0.116 0.000 3.976 429 L HA -0.215 4.124 4.340 -0.001 0.000 0.418 429 L C 1.184 177.728 176.870 -0.544 0.000 1.177 429 L CA 1.750 56.402 54.840 -0.312 0.000 0.968 429 L CB -2.066 39.895 42.059 -0.162 0.000 1.933 429 L HN 0.614 nan 8.230 nan 0.000 0.976 430 T N -5.073 109.255 114.554 -0.377 0.000 2.894 430 T HA 0.010 4.359 4.350 -0.001 0.000 0.258 430 T C 0.988 175.587 174.700 -0.167 0.000 1.043 430 T CA 0.625 62.575 62.100 -0.251 0.000 1.141 430 T CB -0.256 68.500 68.868 -0.186 0.000 0.873 430 T HN 0.548 nan 8.240 nan 0.000 0.449 431 H N -0.063 118.971 119.070 -0.060 0.000 2.791 431 H HA -0.109 4.446 4.556 -0.001 0.000 0.302 431 H C 1.248 176.519 175.328 -0.096 0.000 1.198 431 H CA 0.520 56.539 56.048 -0.049 0.000 1.145 431 H CB -2.353 27.389 29.762 -0.032 0.000 1.385 431 H HN 0.334 nan 8.280 nan 0.000 0.409 432 V N -0.591 119.260 119.914 -0.105 0.000 2.427 432 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 432 V C 1.821 177.871 176.094 -0.073 0.000 1.051 432 V CA 2.096 64.287 62.300 -0.183 0.000 1.048 432 V CB -0.418 31.193 31.823 -0.353 0.000 0.666 432 V HN 0.351 nan 8.190 nan 0.000 0.456 433 F N 0.836 120.808 119.950 0.036 0.000 2.873 433 F HA 0.380 4.907 4.527 -0.001 0.000 0.289 433 F C 0.793 176.609 175.800 0.027 0.000 1.206 433 F CA -0.096 57.927 58.000 0.037 0.000 1.401 433 F CB -0.237 38.792 39.000 0.047 0.000 0.996 433 F HN 0.188 nan 8.300 nan 0.000 0.511 434 N N 0.570 119.344 118.700 0.123 0.000 2.776 434 N HA 0.018 4.758 4.740 -0.001 0.000 0.215 434 N C 0.725 176.148 175.510 -0.145 0.000 1.347 434 N CA -0.041 53.030 53.050 0.035 0.000 1.323 434 N CB 0.105 38.654 38.487 0.104 0.000 1.547 434 N HN -0.098 nan 8.380 nan 0.000 0.582 435 R N -0.165 120.073 120.500 -0.435 0.000 2.280 435 R HA 0.162 4.501 4.340 -0.001 0.000 0.207 435 R C -0.186 175.646 176.300 -0.779 0.000 1.043 435 R CA 0.818 56.484 56.100 -0.723 0.000 1.006 435 R CB -0.174 29.499 30.300 -1.046 0.000 0.885 435 R HN 0.341 nan 8.270 nan 0.000 0.467 436 F N -0.254 119.728 119.950 0.054 0.000 2.597 436 F HA 0.342 4.868 4.527 -0.001 0.000 0.336 436 F C -1.720 174.100 175.800 0.034 0.000 1.432 436 F CA -2.158 55.869 58.000 0.046 0.000 1.120 436 F CB 1.229 40.259 39.000 0.051 0.000 1.253 436 F HN -0.166 nan 8.300 nan 0.000 0.546 437 P HA -0.180 nan 4.420 nan 0.000 0.222 437 P C 1.482 178.825 177.300 0.072 0.000 1.147 437 P CA 1.335 64.452 63.100 0.028 0.000 0.790 437 P CB 0.217 31.850 31.700 -0.111 0.000 0.780 438 E N -0.734 119.524 120.200 0.097 0.000 2.076 438 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 438 E C 0.835 177.534 176.600 0.165 0.000 0.979 438 E CA 0.552 57.016 56.400 0.108 0.000 0.807 438 E CB -1.321 28.436 29.700 0.094 0.000 0.761 438 E HN 0.208 nan 8.360 nan 0.000 0.454 439 N N 1.772 120.604 118.700 0.219 0.000 2.475 439 N HA -0.061 4.678 4.740 -0.001 0.000 0.267 439 N C 0.273 175.936 175.510 0.255 0.000 1.169 439 N CA 0.093 53.311 53.050 0.280 0.000 0.947 439 N CB 0.864 39.492 38.487 0.235 0.000 1.061 439 N HN 0.087 nan 8.380 nan 0.000 0.466 440 Q N 3.330 123.340 119.800 0.350 0.000 2.329 440 Q HA 0.085 4.424 4.340 -0.001 0.000 0.208 440 Q C 0.529 176.708 176.000 0.298 0.000 0.934 440 Q CA 0.125 56.131 55.803 0.338 0.000 0.951 440 Q CB 0.301 29.280 28.738 0.402 0.000 1.017 440 Q HN 0.690 nan 8.270 nan 0.000 0.490 441 I N -1.590 119.039 120.570 0.097 0.000 3.534 441 I HA -0.101 4.069 4.170 -0.001 0.000 0.251 441 I C 1.088 177.153 176.117 -0.086 0.000 1.136 441 I CA 0.209 61.474 61.300 -0.058 0.000 1.475 441 I CB 0.119 37.859 38.000 -0.433 0.000 1.526 441 I HN 0.025 nan 8.210 nan 0.000 0.454 442 L N 1.518 122.663 121.223 -0.130 0.000 2.622 442 L HA 0.217 4.556 4.340 -0.001 0.000 0.233 442 L C 1.324 178.333 176.870 0.231 0.000 1.156 442 L CA 0.173 54.972 54.840 -0.068 0.000 0.866 442 L CB -2.360 39.476 42.059 -0.373 0.000 0.980 442 L HN 0.150 nan 8.230 nan 0.000 0.448 443 A N 1.016 123.946 122.820 0.183 0.000 2.504 443 A HA 0.042 4.361 4.320 -0.001 0.000 0.242 443 A C 0.883 178.565 177.584 0.163 0.000 1.100 443 A CA -0.259 51.891 52.037 0.188 0.000 0.786 443 A CB -0.109 18.970 19.000 0.132 0.000 1.050 443 A HN 0.547 nan 8.150 nan 0.000 0.512 444 R N 0.485 121.062 120.500 0.129 0.000 2.473 444 R HA 0.218 4.558 4.340 -0.001 0.000 0.315 444 R C -2.738 173.604 176.300 0.070 0.000 0.972 444 R CA -0.763 55.400 56.100 0.106 0.000 1.047 444 R CB -0.730 29.632 30.300 0.104 0.000 0.932 444 R HN 0.299 nan 8.270 nan 0.000 0.411 445 P HA 0.116 nan 4.420 nan 0.000 0.271 445 P C -2.254 175.043 177.300 -0.005 0.000 1.218 445 P CA -1.092 62.022 63.100 0.022 0.000 0.780 445 P CB 0.367 32.084 31.700 0.028 0.000 0.901 446 P HA 0.183 nan 4.420 nan 0.000 0.272 446 P C -0.992 176.266 177.300 -0.070 0.000 1.240 446 P CA -0.209 62.861 63.100 -0.050 0.000 0.791 446 P CB 0.525 32.184 31.700 -0.069 0.000 0.978 447 A N 1.862 124.631 122.820 -0.085 0.000 2.295 447 A HA 0.674 4.994 4.320 -0.001 0.000 0.318 447 A C -2.211 175.286 177.584 -0.145 0.000 1.134 447 A CA -1.663 50.314 52.037 -0.101 0.000 0.827 447 A CB -0.354 18.594 19.000 -0.086 0.000 1.136 447 A HN 0.428 nan 8.150 nan 0.000 0.493 448 P HA 0.204 nan 4.420 nan 0.000 0.276 448 P C 0.744 177.939 177.300 -0.176 0.000 1.252 448 P CA -0.078 62.911 63.100 -0.186 0.000 0.802 448 P CB 0.708 32.346 31.700 -0.103 0.000 1.035 449 T N -1.343 113.077 114.554 -0.223 0.000 2.867 449 T HA -0.035 4.315 4.350 -0.001 0.000 0.268 449 T C 1.070 175.654 174.700 -0.193 0.000 1.057 449 T CA 0.910 62.795 62.100 -0.357 0.000 1.136 449 T CB -0.833 67.796 68.868 -0.399 0.000 0.874 449 T HN 0.488 nan 8.240 nan 0.000 0.466 450 I N 0.974 121.587 120.570 0.072 0.000 2.390 450 I HA 0.519 4.688 4.170 -0.001 0.000 0.283 450 I C -0.917 175.269 176.117 0.114 0.000 1.016 450 I CA -0.924 60.483 61.300 0.178 0.000 1.151 450 I CB 1.585 39.705 38.000 0.200 0.000 1.293 450 I HN -0.251 nan 8.210 nan 0.000 0.458 451 T N 4.121 118.748 114.554 0.122 0.000 2.799 451 T HA 0.527 4.877 4.350 -0.001 0.000 0.286 451 T C 0.379 175.155 174.700 0.127 0.000 0.973 451 T CA -0.557 61.601 62.100 0.097 0.000 1.035 451 T CB 1.210 70.118 68.868 0.067 0.000 0.932 451 T HN 0.748 nan 8.240 nan 0.000 0.469 452 T N 0.134 114.712 114.554 0.039 0.000 2.867 452 T HA 0.708 5.058 4.350 -0.001 0.000 0.282 452 T C -0.398 174.289 174.700 -0.021 0.000 1.000 452 T CA -0.795 61.296 62.100 -0.016 0.000 1.042 452 T CB 1.305 70.131 68.868 -0.070 0.000 0.973 452 T HN 0.328 nan 8.240 nan 0.000 0.465 453 V N 2.790 122.683 119.914 -0.036 0.000 2.531 453 V HA 0.484 4.603 4.120 -0.001 0.000 0.301 453 V C 0.384 176.385 176.094 -0.155 0.000 1.034 453 V CA -0.985 61.246 62.300 -0.115 0.000 0.865 453 V CB 2.193 33.964 31.823 -0.086 0.000 0.995 453 V HN 1.186 nan 8.190 nan 0.000 0.424 454 S N 3.642 119.250 115.700 -0.154 0.000 2.519 454 S HA 0.161 4.631 4.470 -0.001 0.000 0.320 454 S C -0.124 174.453 174.600 -0.039 0.000 1.179 454 S CA -0.192 57.965 58.200 -0.073 0.000 1.173 454 S CB -0.133 63.075 63.200 0.012 0.000 1.224 454 S HN 0.868 nan 8.310 nan 0.000 0.542 455 E N 4.207 124.351 120.200 -0.093 0.000 2.146 455 E HA 0.192 4.541 4.350 -0.001 0.000 0.282 455 E C -0.317 176.318 176.600 0.059 0.000 0.989 455 E CA -0.692 55.686 56.400 -0.038 0.000 0.799 455 E CB 0.492 30.110 29.700 -0.136 0.000 1.088 455 E HN 0.680 nan 8.360 nan 0.000 0.397 456 N N 2.863 121.604 118.700 0.067 0.000 2.492 456 N HA 0.153 4.892 4.740 -0.001 0.000 0.260 456 N C -1.111 174.423 175.510 0.041 0.000 1.215 456 N CA 0.071 53.130 53.050 0.015 0.000 0.923 456 N CB 1.693 40.129 38.487 -0.085 0.000 1.092 456 N HN 0.294 nan 8.380 nan 0.000 0.448 457 V N 3.334 123.261 119.914 0.022 0.000 3.012 457 V HA 0.346 4.465 4.120 -0.001 0.000 0.307 457 V C -2.418 173.710 176.094 0.056 0.000 1.166 457 V CA -1.951 60.391 62.300 0.070 0.000 0.974 457 V CB 2.540 34.430 31.823 0.112 0.000 1.040 457 V HN 0.486 nan 8.190 nan 0.000 0.428 458 P HA 0.329 nan 4.420 nan 0.000 0.267 458 P C -1.088 176.272 177.300 0.101 0.000 1.209 458 P CA 0.240 63.456 63.100 0.195 0.000 0.763 458 P CB 0.721 32.528 31.700 0.179 0.000 0.816 459 A N 4.258 127.145 122.820 0.113 0.000 2.288 459 A HA 0.615 4.934 4.320 -0.001 0.000 0.320 459 A C -0.798 176.854 177.584 0.113 0.000 1.217 459 A CA -0.418 51.676 52.037 0.095 0.000 0.840 459 A CB 0.080 19.145 19.000 0.108 0.000 1.179 459 A HN 0.447 nan 8.150 nan 0.000 0.504 460 L N 1.468 122.731 121.223 0.067 0.000 2.470 460 L HA 0.602 4.942 4.340 -0.001 0.000 0.253 460 L C -0.291 176.578 176.870 -0.001 0.000 1.163 460 L CA -0.789 54.076 54.840 0.042 0.000 0.932 460 L CB -0.066 42.010 42.059 0.027 0.000 1.213 460 L HN 0.427 nan 8.230 nan 0.000 0.485 461 T N -2.349 112.191 114.554 -0.024 0.000 2.893 461 T HA 0.516 4.866 4.350 -0.001 0.000 0.293 461 T C -0.730 173.806 174.700 -0.274 0.000 1.027 461 T CA -0.501 61.536 62.100 -0.105 0.000 0.988 461 T CB 2.442 71.278 68.868 -0.053 0.000 1.043 461 T HN 0.296 nan 8.240 nan 0.000 0.461 462 D N 0.114 120.368 120.400 -0.243 0.000 2.336 462 D HA 0.184 4.824 4.640 -0.001 0.000 0.249 462 D C 0.603 176.679 176.300 -0.375 0.000 1.213 462 D CA -0.053 53.790 54.000 -0.261 0.000 0.870 462 D CB 0.462 41.182 40.800 -0.133 0.000 1.076 462 D HN 0.674 nan 8.370 nan 0.000 0.483 463 H N 2.056 121.093 119.070 -0.055 0.000 2.548 463 H HA 0.260 4.816 4.556 -0.001 0.000 0.268 463 H C 1.386 176.696 175.328 -0.030 0.000 0.975 463 H CA 0.632 56.656 56.048 -0.039 0.000 1.195 463 H CB 0.455 30.161 29.762 -0.092 0.000 1.397 463 H HN 0.678 nan 8.280 nan 0.000 0.572 464 G N -0.228 108.546 108.800 -0.044 0.000 2.548 464 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.208 464 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.208 464 G C -0.551 174.346 174.900 -0.005 0.000 1.308 464 G CA -0.397 44.695 45.100 -0.013 0.000 0.924 464 G HN 0.204 nan 8.290 nan 0.000 0.540 465 T N 1.156 115.712 114.554 0.004 0.000 2.756 465 T HA 0.643 4.992 4.350 -0.001 0.000 0.290 465 T C 0.318 175.027 174.700 0.014 0.000 0.985 465 T CA -0.223 61.881 62.100 0.007 0.000 0.955 465 T CB 1.112 69.988 68.868 0.013 0.000 0.930 465 T HN 0.605 nan 8.240 nan 0.000 0.451 466 L N 5.024 126.253 121.223 0.010 0.000 2.330 466 L HA 0.546 4.886 4.340 -0.001 0.000 0.271 466 L C -2.021 174.861 176.870 0.020 0.000 1.013 466 L CA -2.772 52.072 54.840 0.006 0.000 0.816 466 L CB 1.737 43.788 42.059 -0.014 0.000 1.287 466 L HN 0.354 nan 8.230 nan 0.000 0.435 467 P HA 0.104 nan 4.420 nan 0.000 0.271 467 P C -1.205 176.121 177.300 0.044 0.000 1.218 467 P CA -0.281 62.846 63.100 0.044 0.000 0.780 467 P CB 1.244 32.958 31.700 0.023 0.000 0.901 468 L N 2.564 123.841 121.223 0.091 0.000 2.385 468 L HA 0.455 4.795 4.340 -0.001 0.000 0.273 468 L C 0.229 177.152 176.870 0.087 0.000 0.990 468 L CA -1.196 53.684 54.840 0.065 0.000 0.821 468 L CB 1.423 43.527 42.059 0.076 0.000 1.279 468 L HN 0.382 nan 8.230 nan 0.000 0.412 469 R N 2.422 122.942 120.500 0.033 0.000 2.543 469 R HA 0.170 4.509 4.340 -0.001 0.000 0.277 469 R C -0.072 176.236 176.300 0.013 0.000 1.074 469 R CA 0.066 56.189 56.100 0.038 0.000 1.076 469 R CB 0.575 30.879 30.300 0.007 0.000 0.993 469 R HN 0.749 nan 8.270 nan 0.000 0.459 470 N N 0.732 119.455 118.700 0.039 0.000 2.314 470 N HA -0.003 4.737 4.740 -0.001 0.000 0.200 470 N C -0.776 174.710 175.510 -0.039 0.000 1.135 470 N CA -0.068 52.983 53.050 0.000 0.000 0.835 470 N CB 1.030 39.577 38.487 0.101 0.000 0.989 470 N HN 0.389 nan 8.380 nan 0.000 0.478 471 S N 0.768 116.447 115.700 -0.035 0.000 2.620 471 S HA 0.413 4.882 4.470 -0.001 0.000 0.244 471 S C -1.230 173.344 174.600 -0.044 0.000 1.192 471 S CA -0.802 57.375 58.200 -0.038 0.000 1.148 471 S CB -0.280 62.909 63.200 -0.018 0.000 1.106 471 S HN 0.143 nan 8.310 nan 0.000 0.474 472 I N 4.027 124.561 120.570 -0.059 0.000 2.307 472 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 472 I C 1.245 177.334 176.117 -0.047 0.000 1.021 472 I CA -0.907 60.355 61.300 -0.062 0.000 1.224 472 I CB 1.266 39.213 38.000 -0.088 0.000 1.376 472 I HN 0.693 nan 8.210 nan 0.000 0.470 473 G N 3.632 112.407 108.800 -0.042 0.000 2.484 473 G HA2 0.204 4.163 3.960 -0.001 0.000 0.235 473 G HA3 0.204 4.163 3.960 -0.001 0.000 0.235 473 G C 0.979 175.860 174.900 -0.031 0.000 1.282 473 G CA -0.332 44.749 45.100 -0.032 0.000 0.857 473 G HN 0.907 nan 8.290 nan 0.000 0.571 474 G N -0.679 108.110 108.800 -0.019 0.000 3.234 474 G HA2 0.318 4.277 3.960 -0.001 0.000 0.221 474 G HA3 0.318 4.277 3.960 -0.001 0.000 0.221 474 G C 0.362 175.258 174.900 -0.007 0.000 1.229 474 G CA 0.725 45.817 45.100 -0.013 0.000 0.909 474 G HN 1.399 nan 8.290 nan 0.000 0.510 475 V N -3.085 116.820 119.914 -0.015 0.000 2.666 475 V HA 0.362 4.481 4.120 -0.001 0.000 0.261 475 V C -0.716 175.358 176.094 -0.033 0.000 0.892 475 V CA -1.271 61.024 62.300 -0.008 0.000 0.937 475 V CB 0.379 32.203 31.823 0.003 0.000 1.063 475 V HN -0.016 nan 8.190 nan 0.000 0.494 476 Q N 2.037 121.806 119.800 -0.051 0.000 2.299 476 Q HA 0.495 4.834 4.340 -0.001 0.000 0.246 476 Q C -0.226 175.691 176.000 -0.139 0.000 0.935 476 Q CA -0.047 55.698 55.803 -0.097 0.000 0.887 476 Q CB 2.302 30.976 28.738 -0.106 0.000 1.223 476 Q HN 0.781 nan 8.270 nan 0.000 0.439 477 R N 0.905 121.291 120.500 -0.189 0.000 2.338 477 R HA 0.490 4.829 4.340 -0.001 0.000 0.317 477 R C -1.193 174.911 176.300 -0.327 0.000 0.968 477 R CA -0.385 55.571 56.100 -0.241 0.000 0.849 477 R CB 0.895 31.066 30.300 -0.216 0.000 1.128 477 R HN 0.323 nan 8.270 nan 0.000 0.448 478 V N 3.597 123.236 119.914 -0.459 0.000 2.435 478 V HA 0.492 4.611 4.120 -0.001 0.000 0.290 478 V C -0.501 175.467 176.094 -0.211 0.000 1.030 478 V CA -0.581 61.471 62.300 -0.413 0.000 0.881 478 V CB 1.930 33.260 31.823 -0.822 0.000 0.983 478 V HN 0.871 nan 8.190 nan 0.000 0.445 479 T N 5.371 119.903 114.554 -0.037 0.000 3.031 479 T HA 0.493 4.842 4.350 -0.001 0.000 0.305 479 T C -0.617 174.086 174.700 0.006 0.000 0.985 479 T CA -0.340 61.782 62.100 0.037 0.000 1.008 479 T CB 1.111 70.046 68.868 0.112 0.000 1.005 479 T HN 0.402 nan 8.240 nan 0.000 0.444 480 I N 3.642 124.164 120.570 -0.080 0.000 2.282 480 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 480 I C 0.981 177.049 176.117 -0.081 0.000 1.090 480 I CA -0.690 60.464 61.300 -0.243 0.000 1.231 480 I CB -0.652 37.117 38.000 -0.386 0.000 1.434 480 I HN 0.622 nan 8.210 nan 0.000 0.487 481 T N 2.450 117.001 114.554 -0.004 0.000 2.847 481 T HA 0.419 4.768 4.350 -0.001 0.000 0.279 481 T C 0.125 174.817 174.700 -0.013 0.000 0.984 481 T CA -0.778 61.364 62.100 0.069 0.000 0.988 481 T CB 2.103 71.086 68.868 0.193 0.000 1.040 481 T HN 0.631 nan 8.240 nan 0.000 0.528 482 D N -0.353 120.048 120.400 0.002 0.000 2.595 482 D HA 0.357 4.996 4.640 -0.001 0.000 0.268 482 D C 1.284 177.441 176.300 -0.238 0.000 1.181 482 D CA -0.721 53.210 54.000 -0.116 0.000 1.085 482 D CB 1.074 41.908 40.800 0.058 0.000 1.186 482 D HN 0.579 nan 8.370 nan 0.000 0.621 483 A N -0.779 121.877 122.820 -0.273 0.000 2.216 483 A HA -0.088 4.231 4.320 -0.001 0.000 0.214 483 A C 1.293 178.890 177.584 0.021 0.000 1.160 483 A CA 0.657 52.570 52.037 -0.207 0.000 0.725 483 A CB -0.588 18.300 19.000 -0.185 0.000 0.784 483 A HN 0.548 nan 8.150 nan 0.000 0.472 484 R N -1.712 118.824 120.500 0.059 0.000 2.700 484 R HA 0.438 4.777 4.340 -0.001 0.000 0.399 484 R C 0.051 176.437 176.300 0.144 0.000 1.115 484 R CA -0.608 55.560 56.100 0.115 0.000 1.058 484 R CB -0.088 30.275 30.300 0.105 0.000 1.389 484 R HN 0.227 nan 8.270 nan 0.000 0.582 485 R N 2.075 122.687 120.500 0.187 0.000 3.184 485 R HA -0.205 4.134 4.340 -0.001 0.000 0.242 485 R C -0.658 175.702 176.300 0.100 0.000 0.907 485 R CA 0.821 57.033 56.100 0.186 0.000 0.618 485 R CB -0.771 29.658 30.300 0.215 0.000 1.016 485 R HN 0.319 nan 8.270 nan 0.000 0.469 486 R N -0.407 120.143 120.500 0.084 0.000 2.803 486 R HA 0.283 4.623 4.340 -0.001 0.000 0.276 486 R C 0.234 176.513 176.300 -0.036 0.000 0.978 486 R CA -0.517 55.569 56.100 -0.024 0.000 0.939 486 R CB 1.469 31.683 30.300 -0.144 0.000 1.179 486 R HN 0.196 nan 8.270 nan 0.000 0.472 487 T N -1.865 112.633 114.554 -0.094 0.000 2.930 487 T HA 0.053 4.402 4.350 -0.001 0.000 0.306 487 T C 0.560 175.214 174.700 -0.077 0.000 1.045 487 T CA -0.569 61.497 62.100 -0.056 0.000 1.134 487 T CB 0.586 69.425 68.868 -0.048 0.000 0.961 487 T HN 0.592 nan 8.240 nan 0.000 0.545 488 C N 6.529 125.834 119.300 0.008 0.000 2.265 488 C HA 0.555 5.014 4.460 -0.001 0.000 0.332 488 C C -1.859 173.164 174.990 0.055 0.000 1.248 488 C CA -1.907 57.165 59.018 0.090 0.000 1.727 488 C CB -0.085 27.727 27.740 0.119 0.000 2.348 488 C HN 0.784 nan 8.230 nan 0.000 0.519 489 P HA 0.209 nan 4.420 nan 0.000 0.243 489 P C -0.452 176.601 177.300 -0.412 0.000 1.672 489 P CA 0.335 63.333 63.100 -0.171 0.000 1.000 489 P CB -0.446 31.117 31.700 -0.228 0.000 1.562 490 Y N -1.363 118.966 120.300 0.048 0.000 2.500 490 Y HA 0.153 4.703 4.550 -0.001 0.000 0.246 490 Y C 0.851 176.849 175.900 0.164 0.000 1.146 490 Y CA -0.162 57.994 58.100 0.094 0.000 1.230 490 Y CB 0.848 39.350 38.460 0.071 0.000 1.214 490 Y HN -0.281 nan 8.280 nan 0.000 0.526 491 V N 1.504 121.535 119.914 0.195 0.000 2.356 491 V HA -0.030 4.090 4.120 -0.001 0.000 0.258 491 V C 0.397 176.655 176.094 0.273 0.000 1.065 491 V CA 0.171 62.592 62.300 0.202 0.000 0.935 491 V CB -0.381 31.525 31.823 0.138 0.000 1.061 491 V HN 0.381 nan 8.190 nan 0.000 0.484 492 Y N 2.672 122.985 120.300 0.021 0.000 2.397 492 Y HA 0.176 4.725 4.550 -0.001 0.000 0.292 492 Y C 1.465 176.995 175.900 -0.617 0.000 1.115 492 Y CA 0.587 58.605 58.100 -0.138 0.000 1.208 492 Y CB 0.627 39.083 38.460 -0.007 0.000 1.046 492 Y HN 0.418 nan 8.280 nan 0.000 0.552 493 K N 0.806 121.110 120.400 -0.161 0.000 2.579 493 K HA 0.632 4.952 4.320 -0.001 0.000 0.250 493 K C -1.498 175.135 176.600 0.055 0.000 0.952 493 K CA -0.511 55.661 56.287 -0.191 0.000 0.857 493 K CB 1.064 33.475 32.500 -0.150 0.000 1.123 493 K HN -0.003 nan 8.250 nan 0.000 0.433 494 A N 3.983 126.889 122.820 0.143 0.000 2.350 494 A HA 0.895 5.215 4.320 -0.001 0.000 0.324 494 A C -1.593 176.247 177.584 0.426 0.000 1.118 494 A CA -0.625 51.644 52.037 0.386 0.000 0.783 494 A CB 0.924 20.230 19.000 0.508 0.000 1.236 494 A HN 0.607 nan 8.150 nan 0.000 0.457 495 L N 0.419 121.908 121.223 0.443 0.000 2.469 495 L HA 0.823 5.163 4.340 -0.001 0.000 0.256 495 L C -0.038 176.937 176.870 0.175 0.000 1.006 495 L CA 0.190 55.205 54.840 0.291 0.000 0.832 495 L CB 2.541 44.704 42.059 0.173 0.000 1.421 495 L HN 1.031 nan 8.230 nan 0.000 0.410 496 G N 2.534 111.407 108.800 0.121 0.000 2.741 496 G HA2 0.639 4.598 3.960 -0.001 0.000 0.293 496 G HA3 0.639 4.598 3.960 -0.001 0.000 0.293 496 G C -1.714 173.221 174.900 0.059 0.000 1.457 496 G CA -0.238 44.865 45.100 0.005 0.000 1.098 496 G HN 0.443 nan 8.290 nan 0.000 0.536 497 I N 2.600 123.172 120.570 0.003 0.000 2.410 497 I HA 0.346 4.516 4.170 -0.001 0.000 0.286 497 I C -0.423 175.642 176.117 -0.087 0.000 1.009 497 I CA -0.986 60.324 61.300 0.016 0.000 1.111 497 I CB 2.086 40.134 38.000 0.081 0.000 1.262 497 I HN 0.153 nan 8.210 nan 0.000 0.443 498 V N 3.953 123.780 119.914 -0.145 0.000 2.513 498 V HA 0.470 4.590 4.120 -0.001 0.000 0.299 498 V C 0.039 176.027 176.094 -0.178 0.000 1.035 498 V CA -0.595 61.614 62.300 -0.152 0.000 0.889 498 V CB 1.603 33.336 31.823 -0.150 0.000 0.988 498 V HN 0.750 nan 8.190 nan 0.000 0.440 499 S N 5.142 120.769 115.700 -0.122 0.000 2.406 499 S HA 0.413 4.882 4.470 -0.001 0.000 0.224 499 S C -2.691 171.875 174.600 -0.057 0.000 1.426 499 S CA -1.085 57.055 58.200 -0.101 0.000 1.179 499 S CB 0.755 63.915 63.200 -0.066 0.000 1.042 499 S HN 0.623 nan 8.310 nan 0.000 0.479 500 P HA 0.303 nan 4.420 nan 0.000 0.271 500 P C -0.334 177.043 177.300 0.127 0.000 1.216 500 P CA -0.222 62.855 63.100 -0.038 0.000 0.776 500 P CB 0.484 32.026 31.700 -0.264 0.000 0.881 501 R N 0.384 121.111 120.500 0.377 0.000 2.663 501 R HA 0.588 4.927 4.340 -0.001 0.000 0.267 501 R C -0.586 175.952 176.300 0.396 0.000 1.038 501 R CA -1.202 55.161 56.100 0.438 0.000 0.886 501 R CB 0.445 30.852 30.300 0.179 0.000 1.249 501 R HN 0.167 nan 8.270 nan 0.000 0.463 502 V N 0.276 120.193 119.914 0.006 0.000 3.051 502 V HA 0.232 4.351 4.120 -0.001 0.000 0.306 502 V C 0.285 176.276 176.094 -0.171 0.000 1.083 502 V CA -0.501 61.561 62.300 -0.396 0.000 1.104 502 V CB 0.635 32.129 31.823 -0.549 0.000 1.027 502 V HN 0.727 nan 8.190 nan 0.000 0.483 503 L N 1.136 122.241 121.223 -0.197 0.000 3.066 503 L HA 0.291 4.631 4.340 -0.001 0.000 0.272 503 L C 0.982 177.816 176.870 -0.060 0.000 1.101 503 L CA 1.283 56.078 54.840 -0.075 0.000 1.022 503 L CB 0.141 42.198 42.059 -0.003 0.000 1.600 503 L HN 1.097 nan 8.230 nan 0.000 0.559 504 S N -2.203 113.445 115.700 -0.088 0.000 4.078 504 S HA 0.735 5.204 4.470 -0.001 0.000 0.290 504 S C -0.120 174.424 174.600 -0.095 0.000 1.069 504 S CA -0.274 57.904 58.200 -0.037 0.000 1.246 504 S CB 2.546 65.797 63.200 0.084 0.000 1.659 504 S HN -0.041 nan 8.310 nan 0.000 0.624 505 S N -0.751 114.920 115.700 -0.048 0.000 3.003 505 S HA 0.622 5.092 4.470 -0.001 0.000 0.313 505 S C -1.561 173.005 174.600 -0.055 0.000 1.230 505 S CA -0.836 57.306 58.200 -0.096 0.000 0.977 505 S CB 1.148 64.305 63.200 -0.073 0.000 1.340 505 S HN 0.582 nan 8.310 nan 0.000 0.608 506 R N 1.185 121.659 120.500 -0.045 0.000 2.664 506 R HA 0.667 5.007 4.340 -0.001 0.000 0.281 506 R C -0.216 176.102 176.300 0.031 0.000 1.383 506 R CA 0.571 56.679 56.100 0.014 0.000 1.563 506 R CB 0.680 30.964 30.300 -0.028 0.000 1.131 506 R HN 0.896 nan 8.270 nan 0.000 0.599 507 T N 0.000 114.580 114.554 0.043 0.000 3.816 507 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 507 T CA 0.000 nan 62.100 nan 0.000 1.349 507 T CB 0.000 nan 68.868 nan 0.000 0.612 507 T HN 0.000 nan 8.240 nan 0.000 0.658