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_L 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 0.000 174.675 174.700 -0.042 0.000 1.109 49 T CA 0.000 62.056 62.100 -0.072 0.000 1.349 49 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 50 G N 1.169 109.957 108.800 -0.020 0.000 2.559 50 G HA2 0.308 4.267 3.960 -0.001 0.000 0.216 50 G HA3 0.308 4.267 3.960 -0.001 0.000 0.216 50 G C 1.067 175.967 174.900 -0.000 0.000 1.126 50 G CA 1.163 46.266 45.100 0.005 0.000 0.778 50 G HN 0.664 nan 8.290 nan 0.000 0.543 51 G N 0.197 108.982 108.800 -0.025 0.000 2.961 51 G HA2 0.174 4.133 3.960 -0.001 0.000 0.150 51 G HA3 0.174 4.133 3.960 -0.001 0.000 0.150 51 G C 0.259 175.138 174.900 -0.035 0.000 1.864 51 G CA -0.503 44.576 45.100 -0.035 0.000 0.992 51 G HN 0.181 nan 8.290 nan 0.000 0.458 52 R N 1.902 122.374 120.500 -0.046 0.000 2.215 52 R HA 0.199 4.539 4.340 -0.001 0.000 0.337 52 R C -0.460 175.841 176.300 0.001 0.000 1.010 52 R CA -0.305 55.781 56.100 -0.023 0.000 0.871 52 R CB 0.703 30.988 30.300 -0.024 0.000 1.134 52 R HN 0.656 nan 8.270 nan 0.000 0.477 53 N N -0.465 118.284 118.700 0.081 0.000 2.351 53 N HA 0.011 4.750 4.740 -0.001 0.000 0.254 53 N C -0.748 175.027 175.510 0.442 0.000 1.241 53 N CA -0.460 52.711 53.050 0.203 0.000 0.883 53 N CB 0.597 39.171 38.487 0.145 0.000 1.202 53 N HN 0.024 nan 8.380 nan 0.000 0.512 54 S N 0.919 116.808 115.700 0.316 0.000 2.548 54 S HA 0.393 4.862 4.470 -0.001 0.000 0.277 54 S C 0.309 175.042 174.600 0.222 0.000 1.315 54 S CA -0.360 57.982 58.200 0.237 0.000 1.050 54 S CB 0.791 64.043 63.200 0.087 0.000 0.918 54 S HN 0.267 nan 8.310 nan 0.000 0.497 55 I N 3.410 124.069 120.570 0.149 0.000 2.464 55 I HA 0.320 4.489 4.170 -0.001 0.000 0.277 55 I C 0.008 176.147 176.117 0.038 0.000 1.040 55 I CA -0.325 60.971 61.300 -0.007 0.000 1.153 55 I CB 0.776 38.704 38.000 -0.120 0.000 1.274 55 I HN 0.358 nan 8.210 nan 0.000 0.469 56 R N 3.897 124.415 120.500 0.030 0.000 2.407 56 R HA 0.408 4.747 4.340 -0.001 0.000 0.303 56 R C -0.492 175.854 176.300 0.077 0.000 0.981 56 R CA -0.602 55.530 56.100 0.054 0.000 0.905 56 R CB 2.058 32.373 30.300 0.025 0.000 1.099 56 R HN 0.413 nan 8.270 nan 0.000 0.459 57 Y N 1.653 121.937 120.300 -0.026 0.000 3.052 57 Y HA 0.202 4.751 4.550 -0.001 0.000 0.468 57 Y C 1.357 177.232 175.900 -0.041 0.000 1.283 57 Y CA -0.155 57.921 58.100 -0.040 0.000 1.807 57 Y CB -0.353 38.092 38.460 -0.026 0.000 1.580 57 Y HN 0.575 nan 8.280 nan 0.000 0.782 58 S N -0.280 114.782 115.700 -1.063 0.000 2.646 58 S HA 0.076 4.545 4.470 -0.001 0.000 0.192 58 S C 0.708 175.073 174.600 -0.391 0.000 1.218 58 S CA 0.327 58.084 58.200 -0.737 0.000 1.545 58 S CB -0.524 62.072 63.200 -1.006 0.000 0.737 58 S HN 0.563 nan 8.310 nan 0.000 0.467 59 E N 0.472 120.491 120.200 -0.302 0.000 2.301 59 E HA 0.207 4.556 4.350 -0.001 0.000 0.195 59 E C 0.377 176.923 176.600 -0.091 0.000 1.171 59 E CA -0.255 56.063 56.400 -0.138 0.000 1.142 59 E CB -0.119 29.539 29.700 -0.071 0.000 1.218 59 E HN 0.360 nan 8.360 nan 0.000 0.448 60 L N -0.132 121.020 121.223 -0.120 0.000 2.543 60 L HA 0.426 4.765 4.340 -0.001 0.000 0.181 60 L C -0.082 176.823 176.870 0.058 0.000 1.437 60 L CA 0.096 54.958 54.840 0.036 0.000 3.059 60 L CB 0.329 42.518 42.059 0.217 0.000 2.916 60 L HN -0.005 nan 8.230 nan 0.000 1.037 61 A N -0.852 122.031 122.820 0.105 0.000 2.422 61 A HA 0.703 5.023 4.320 -0.001 0.000 0.302 61 A C -2.626 175.032 177.584 0.123 0.000 1.041 61 A CA -1.255 50.843 52.037 0.102 0.000 0.708 61 A CB 0.912 19.972 19.000 0.100 0.000 1.257 61 A HN 0.227 nan 8.150 nan 0.000 0.414 62 P HA 0.399 nan 4.420 nan 0.000 0.276 62 P C -1.071 176.404 177.300 0.292 0.000 1.264 62 P CA 0.262 63.487 63.100 0.209 0.000 0.769 62 P CB 0.361 32.175 31.700 0.191 0.000 0.840 63 L N 4.691 126.042 121.223 0.213 0.000 2.335 63 L HA 0.476 4.815 4.340 -0.001 0.000 0.268 63 L C 0.024 176.995 176.870 0.169 0.000 1.037 63 L CA -0.878 54.026 54.840 0.108 0.000 0.895 63 L CB -0.380 41.701 42.059 0.035 0.000 1.266 63 L HN 0.266 nan 8.230 nan 0.000 0.439 64 F N 0.281 120.263 119.950 0.054 0.000 2.410 64 F HA 0.652 5.179 4.527 -0.001 0.000 0.348 64 F C 0.045 175.901 175.800 0.093 0.000 1.106 64 F CA -0.820 57.231 58.000 0.085 0.000 1.163 64 F CB 0.546 39.593 39.000 0.078 0.000 1.129 64 F HN 0.410 nan 8.300 nan 0.000 0.516 65 D N 1.353 121.923 120.400 0.283 0.000 9.781 65 D HA -0.160 4.479 4.640 -0.001 0.000 0.283 65 D C -0.087 176.309 176.300 0.160 0.000 2.757 65 D CA 0.879 55.014 54.000 0.225 0.000 2.589 65 D CB -0.551 40.318 40.800 0.115 0.000 1.049 65 D HN 1.214 nan 8.370 nan 0.000 0.767 66 T N 0.496 115.186 114.554 0.227 0.000 0.551 66 T HA -0.055 4.294 4.350 -0.001 0.000 0.773 66 T C -0.139 174.565 174.700 0.007 0.000 0.992 66 T CA 2.056 64.226 62.100 0.117 0.000 4.071 66 T CB -0.096 68.829 68.868 0.095 0.000 2.300 66 T HN 0.914 nan 8.240 nan 0.000 0.398 67 T N 4.531 119.051 114.554 -0.056 0.000 2.647 67 T HA 0.687 5.036 4.350 -0.001 0.000 0.295 67 T C -1.426 173.175 174.700 -0.164 0.000 1.126 67 T CA -1.030 61.013 62.100 -0.096 0.000 1.040 67 T CB 1.186 69.996 68.868 -0.097 0.000 1.472 67 T HN 0.859 nan 8.240 nan 0.000 0.500 68 R N 1.464 121.829 120.500 -0.224 0.000 2.445 68 R HA 0.667 5.006 4.340 -0.001 0.000 0.308 68 R C -0.684 175.323 176.300 -0.489 0.000 0.961 68 R CA -0.698 55.144 56.100 -0.431 0.000 0.862 68 R CB 1.417 31.282 30.300 -0.725 0.000 1.144 68 R HN 0.561 nan 8.270 nan 0.000 0.447 69 V N 0.499 120.121 119.914 -0.487 0.000 2.581 69 V HA 0.560 4.679 4.120 -0.001 0.000 0.303 69 V C -0.893 174.981 176.094 -0.367 0.000 1.041 69 V CA -1.119 60.983 62.300 -0.331 0.000 0.907 69 V CB 1.234 32.935 31.823 -0.202 0.000 0.994 69 V HN 0.596 nan 8.190 nan 0.000 0.442 70 Y N 3.034 123.299 120.300 -0.059 0.000 2.331 70 Y HA 0.640 5.189 4.550 -0.001 0.000 0.334 70 Y C -0.152 175.740 175.900 -0.014 0.000 0.960 70 Y CA -0.725 57.355 58.100 -0.034 0.000 1.130 70 Y CB 1.979 40.427 38.460 -0.021 0.000 1.164 70 Y HN 0.515 nan 8.280 nan 0.000 0.458 71 L N 5.435 126.751 121.223 0.155 0.000 2.288 71 L HA 0.490 4.829 4.340 -0.001 0.000 0.283 71 L C -0.907 176.095 176.870 0.221 0.000 1.072 71 L CA -0.560 54.357 54.840 0.128 0.000 0.862 71 L CB 0.195 42.280 42.059 0.044 0.000 1.245 71 L HN 0.380 nan 8.230 nan 0.000 0.432 72 V N 1.690 121.747 119.914 0.238 0.000 2.540 72 V HA 0.209 4.328 4.120 -0.001 0.000 0.302 72 V C 0.260 176.546 176.094 0.319 0.000 1.035 72 V CA -0.664 61.778 62.300 0.237 0.000 0.873 72 V CB 1.880 33.776 31.823 0.122 0.000 0.992 72 V HN 0.685 nan 8.190 nan 0.000 0.428 73 D N 2.134 122.696 120.400 0.271 0.000 2.213 73 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 73 D C 1.214 177.554 176.300 0.065 0.000 0.961 73 D CA 0.910 54.953 54.000 0.072 0.000 0.853 73 D CB -0.229 40.471 40.800 -0.167 0.000 0.967 73 D HN 0.569 nan 8.370 nan 0.000 0.496 74 N N -0.061 118.688 118.700 0.081 0.000 2.571 74 N HA -0.036 4.703 4.740 -0.001 0.000 0.189 74 N C -0.074 175.465 175.510 0.049 0.000 1.154 74 N CA 0.039 53.126 53.050 0.062 0.000 0.907 74 N CB 0.128 38.642 38.487 0.045 0.000 0.977 74 N HN 0.010 nan 8.380 nan 0.000 0.449 75 K N 1.140 121.575 120.400 0.058 0.000 2.402 75 K HA 0.001 4.320 4.320 -0.001 0.000 0.279 75 K C 0.654 177.278 176.600 0.040 0.000 1.082 75 K CA 0.092 56.407 56.287 0.045 0.000 1.080 75 K CB 0.758 33.295 32.500 0.061 0.000 0.899 75 K HN 0.101 nan 8.250 nan 0.000 0.469 76 S N 1.770 117.487 115.700 0.028 0.000 2.387 76 S HA -0.182 4.287 4.470 -0.001 0.000 0.230 76 S C 2.061 176.679 174.600 0.029 0.000 1.035 76 S CA 2.190 60.406 58.200 0.027 0.000 1.014 76 S CB -0.095 63.116 63.200 0.018 0.000 0.836 76 S HN 0.846 nan 8.310 nan 0.000 0.466 77 T N 1.394 115.965 114.554 0.030 0.000 2.737 77 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 77 T C 1.550 176.270 174.700 0.034 0.000 1.038 77 T CA 1.631 63.748 62.100 0.030 0.000 1.144 77 T CB -0.709 68.179 68.868 0.033 0.000 0.866 77 T HN 0.550 nan 8.240 nan 0.000 0.434 78 D N 1.367 121.794 120.400 0.044 0.000 2.234 78 D HA -0.029 4.610 4.640 -0.001 0.000 0.205 78 D C 2.074 178.409 176.300 0.057 0.000 0.962 78 D CA 0.468 54.500 54.000 0.052 0.000 0.855 78 D CB -0.945 39.896 40.800 0.068 0.000 0.951 78 D HN 0.379 nan 8.370 nan 0.000 0.500 79 V N 0.795 120.742 119.914 0.055 0.000 2.380 79 V HA -0.270 3.849 4.120 -0.001 0.000 0.251 79 V C 2.650 178.798 176.094 0.091 0.000 1.063 79 V CA 2.019 64.353 62.300 0.057 0.000 1.055 79 V CB -0.916 30.935 31.823 0.046 0.000 0.657 79 V HN 0.476 nan 8.190 nan 0.000 0.455 80 A N -1.094 121.768 122.820 0.069 0.000 1.843 80 A HA -0.115 4.204 4.320 -0.001 0.000 0.213 80 A C 2.465 180.041 177.584 -0.013 0.000 1.202 80 A CA 1.733 53.799 52.037 0.049 0.000 0.607 80 A CB -0.663 18.340 19.000 0.006 0.000 0.847 80 A HN 0.471 nan 8.150 nan 0.000 0.445 81 S N -0.642 115.053 115.700 -0.008 0.000 2.368 81 S HA 0.105 4.574 4.470 -0.001 0.000 0.224 81 S C 0.615 175.216 174.600 0.002 0.000 1.029 81 S CA 1.372 59.557 58.200 -0.025 0.000 0.988 81 S CB -0.532 62.665 63.200 -0.004 0.000 0.838 81 S HN 0.537 nan 8.310 nan 0.000 0.462 82 L N -1.727 119.523 121.223 0.046 0.000 2.359 82 L HA 0.668 5.007 4.340 -0.001 0.000 0.256 82 L C -0.064 176.866 176.870 0.101 0.000 1.026 82 L CA -1.048 53.836 54.840 0.072 0.000 0.828 82 L CB 0.980 43.077 42.059 0.064 0.000 1.406 82 L HN -0.131 nan 8.230 nan 0.000 0.413 83 N N -1.156 117.608 118.700 0.108 0.000 2.965 83 N HA -0.321 4.418 4.740 -0.001 0.000 0.232 83 N C 0.770 176.331 175.510 0.084 0.000 0.913 83 N CA 1.686 54.787 53.050 0.084 0.000 0.981 83 N CB -1.444 37.072 38.487 0.048 0.000 1.077 83 N HN 0.951 nan 8.380 nan 0.000 0.589 84 Y N 1.967 122.255 120.300 -0.020 0.000 2.062 84 Y HA -0.256 4.294 4.550 -0.001 0.000 0.276 84 Y C 2.155 178.032 175.900 -0.039 0.000 1.189 84 Y CA 2.849 60.932 58.100 -0.028 0.000 1.130 84 Y CB -0.090 38.362 38.460 -0.015 0.000 0.959 84 Y HN 0.418 nan 8.280 nan 0.000 0.499 85 Q N 0.519 120.327 119.800 0.012 0.000 2.341 85 Q HA 0.258 4.597 4.340 -0.001 0.000 0.325 85 Q C -1.025 174.944 176.000 -0.052 0.000 0.920 85 Q CA -0.182 55.569 55.803 -0.086 0.000 1.065 85 Q CB -0.170 28.549 28.738 -0.032 0.000 1.218 85 Q HN 0.439 nan 8.270 nan 0.000 0.434 86 N N 1.321 119.986 118.700 -0.058 0.000 2.405 86 N HA 0.216 4.956 4.740 -0.001 0.000 0.285 86 N C -1.147 174.288 175.510 -0.125 0.000 1.262 86 N CA -0.301 52.721 53.050 -0.047 0.000 0.773 86 N CB 1.969 40.472 38.487 0.026 0.000 1.490 86 N HN 0.251 nan 8.380 nan 0.000 0.486 87 D N -0.927 119.402 120.400 -0.118 0.000 2.509 87 D HA 0.188 4.827 4.640 -0.001 0.000 0.275 87 D C 0.339 176.471 176.300 -0.279 0.000 1.189 87 D CA 0.287 54.164 54.000 -0.205 0.000 1.098 87 D CB 0.196 40.916 40.800 -0.134 0.000 1.177 87 D HN 0.526 nan 8.370 nan 0.000 0.599 88 H N -2.290 116.697 119.070 -0.138 0.000 2.648 88 H HA 0.232 4.788 4.556 -0.001 0.000 0.265 88 H C 0.960 176.311 175.328 0.039 0.000 0.961 88 H CA 0.611 56.525 56.048 -0.223 0.000 1.185 88 H CB 0.525 30.169 29.762 -0.197 0.000 1.449 88 H HN 0.294 nan 8.280 nan 0.000 0.523 89 S N 0.192 115.987 115.700 0.157 0.000 2.582 89 S HA 0.076 4.545 4.470 -0.001 0.000 0.234 89 S C 0.178 174.867 174.600 0.148 0.000 0.961 89 S CA -0.412 57.863 58.200 0.125 0.000 0.953 89 S CB -0.132 63.061 63.200 -0.012 0.000 0.800 89 S HN 0.318 nan 8.310 nan 0.000 0.471 90 N N 0.478 119.351 118.700 0.288 0.000 2.905 90 N HA 0.368 5.108 4.740 -0.001 0.000 0.255 90 N C -1.134 174.590 175.510 0.357 0.000 1.199 90 N CA -0.634 52.547 53.050 0.220 0.000 0.911 90 N CB 0.445 38.986 38.487 0.089 0.000 1.550 90 N HN 0.392 nan 8.380 nan 0.000 0.599 91 F N 0.604 120.575 119.950 0.035 0.000 2.779 91 F HA 0.732 5.258 4.527 -0.001 0.000 0.316 91 F C -1.887 173.935 175.800 0.038 0.000 1.164 91 F CA -1.249 56.766 58.000 0.024 0.000 0.924 91 F CB 1.199 40.208 39.000 0.014 0.000 1.348 91 F HN 0.045 nan 8.300 nan 0.000 0.467 92 L N 1.321 122.682 121.223 0.231 0.000 2.346 92 L HA 0.774 5.113 4.340 -0.001 0.000 0.276 92 L C -0.539 176.432 176.870 0.170 0.000 1.006 92 L CA -0.562 54.332 54.840 0.091 0.000 0.817 92 L CB 2.165 44.267 42.059 0.071 0.000 1.272 92 L HN 0.744 nan 8.230 nan 0.000 0.421 93 T N -0.146 114.458 114.554 0.084 0.000 2.863 93 T HA 0.417 4.766 4.350 -0.001 0.000 0.285 93 T C -0.151 174.583 174.700 0.057 0.000 1.009 93 T CA -0.621 61.551 62.100 0.120 0.000 0.989 93 T CB 1.657 70.617 68.868 0.153 0.000 1.004 93 T HN 0.685 nan 8.240 nan 0.000 0.455 94 T N 0.613 115.204 114.554 0.061 0.000 2.738 94 T HA 0.284 4.633 4.350 -0.001 0.000 0.294 94 T C 1.022 175.735 174.700 0.023 0.000 0.914 94 T CA -0.669 61.451 62.100 0.033 0.000 1.052 94 T CB -0.053 68.838 68.868 0.038 0.000 0.897 94 T HN 0.291 nan 8.240 nan 0.000 0.522 95 V N 4.018 123.930 119.914 -0.003 0.000 3.623 95 V HA 0.230 4.349 4.120 -0.001 0.000 0.271 95 V C 1.064 177.122 176.094 -0.061 0.000 1.248 95 V CA 0.130 62.421 62.300 -0.015 0.000 1.156 95 V CB -0.862 30.939 31.823 -0.036 0.000 0.870 95 V HN 0.872 nan 8.190 nan 0.000 0.453 96 I N 1.523 122.051 120.570 -0.070 0.000 2.260 96 I HA 0.153 4.322 4.170 -0.001 0.000 0.297 96 I C 0.472 176.550 176.117 -0.064 0.000 1.143 96 I CA -0.026 61.194 61.300 -0.134 0.000 1.271 96 I CB 0.728 38.667 38.000 -0.101 0.000 1.461 96 I HN 0.215 nan 8.210 nan 0.000 0.530 97 Q N 3.446 123.204 119.800 -0.070 0.000 2.404 97 Q HA 0.096 4.435 4.340 -0.001 0.000 0.272 97 Q C -0.002 175.992 176.000 -0.011 0.000 0.939 97 Q CA 0.022 55.811 55.803 -0.023 0.000 0.945 97 Q CB -0.513 28.219 28.738 -0.010 0.000 1.195 97 Q HN 0.403 nan 8.270 nan 0.000 0.415 98 N N 0.873 119.588 118.700 0.025 0.000 2.422 98 N HA 0.016 4.755 4.740 -0.001 0.000 0.266 98 N C 0.490 176.087 175.510 0.146 0.000 1.007 98 N CA -0.196 52.927 53.050 0.121 0.000 0.941 98 N CB 0.947 39.603 38.487 0.283 0.000 1.115 98 N HN 0.295 nan 8.380 nan 0.000 0.492 99 N N 3.210 121.961 118.700 0.085 0.000 2.104 99 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 99 N C 0.099 175.620 175.510 0.018 0.000 1.024 99 N CA 1.651 54.727 53.050 0.044 0.000 0.853 99 N CB -0.041 38.457 38.487 0.018 0.000 1.008 99 N HN 0.483 nan 8.380 nan 0.000 0.424 100 D N -1.627 118.760 120.400 -0.023 0.000 2.338 100 D HA 0.064 4.703 4.640 -0.001 0.000 0.239 100 D C -0.800 175.254 176.300 -0.410 0.000 1.095 100 D CA 0.515 54.394 54.000 -0.202 0.000 0.888 100 D CB -0.015 40.612 40.800 -0.287 0.000 0.899 100 D HN 0.410 nan 8.370 nan 0.000 0.525 101 Y N -0.524 119.799 120.300 0.039 0.000 2.485 101 Y HA 0.305 4.854 4.550 -0.001 0.000 0.345 101 Y C 0.356 176.273 175.900 0.028 0.000 0.998 101 Y CA -1.282 56.843 58.100 0.040 0.000 1.059 101 Y CB 1.800 40.299 38.460 0.065 0.000 1.234 101 Y HN -0.344 nan 8.280 nan 0.000 0.461 102 S N 3.738 119.573 115.700 0.225 0.000 2.498 102 S HA 0.086 4.555 4.470 -0.001 0.000 0.281 102 S C -1.811 172.860 174.600 0.118 0.000 1.265 102 S CA -1.094 57.182 58.200 0.127 0.000 1.071 102 S CB 0.416 63.682 63.200 0.110 0.000 0.894 102 S HN 0.418 nan 8.310 nan 0.000 0.491 103 P HA 0.029 nan 4.420 nan 0.000 0.228 103 P C 1.347 178.674 177.300 0.046 0.000 1.151 103 P CA 0.631 63.770 63.100 0.064 0.000 0.770 103 P CB -0.050 31.680 31.700 0.049 0.000 0.786 104 G N 0.174 109.000 108.800 0.042 0.000 2.425 104 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.213 104 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.213 104 G C 1.406 176.324 174.900 0.030 0.000 1.201 104 G CA 0.173 45.291 45.100 0.030 0.000 0.799 104 G HN 0.247 nan 8.290 nan 0.000 0.534 105 E N 1.133 121.362 120.200 0.047 0.000 2.516 105 E HA 0.114 4.463 4.350 -0.001 0.000 0.199 105 E C 2.365 178.975 176.600 0.016 0.000 1.069 105 E CA 0.543 56.969 56.400 0.044 0.000 0.876 105 E CB -0.065 29.682 29.700 0.079 0.000 0.843 105 E HN 0.332 nan 8.360 nan 0.000 0.530 106 A N 0.735 123.569 122.820 0.023 0.000 1.930 106 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 106 A C 2.313 179.879 177.584 -0.030 0.000 1.176 106 A CA 1.366 53.395 52.037 -0.014 0.000 0.632 106 A CB -0.546 18.471 19.000 0.029 0.000 0.819 106 A HN 0.440 nan 8.150 nan 0.000 0.445 107 S N 0.232 115.924 115.700 -0.013 0.000 2.380 107 S HA -0.250 4.219 4.470 -0.001 0.000 0.229 107 S C 1.853 176.436 174.600 -0.029 0.000 1.043 107 S CA 2.207 60.396 58.200 -0.018 0.000 1.038 107 S CB -1.627 61.567 63.200 -0.010 0.000 0.872 107 S HN 0.549 nan 8.310 nan 0.000 0.456 108 T N 2.400 116.934 114.554 -0.033 0.000 2.653 108 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 108 T C 0.894 175.560 174.700 -0.056 0.000 1.035 108 T CA 1.607 63.681 62.100 -0.043 0.000 1.154 108 T CB -0.574 68.267 68.868 -0.045 0.000 0.862 108 T HN 0.687 nan 8.240 nan 0.000 0.441 109 Q N 1.502 121.258 119.800 -0.074 0.000 2.368 109 Q HA 0.407 4.746 4.340 -0.001 0.000 0.237 109 Q C -0.293 175.698 176.000 -0.015 0.000 0.987 109 Q CA -0.069 55.696 55.803 -0.063 0.000 0.896 109 Q CB 0.536 29.224 28.738 -0.083 0.000 1.241 109 Q HN 0.293 nan 8.270 nan 0.000 0.485 110 T N 0.080 114.634 114.554 0.001 0.000 2.856 110 T HA 0.376 4.725 4.350 -0.001 0.000 0.283 110 T C 0.878 175.603 174.700 0.041 0.000 1.008 110 T CA -0.821 61.278 62.100 -0.002 0.000 0.997 110 T CB 1.027 69.881 68.868 -0.023 0.000 0.992 110 T HN 0.403 nan 8.240 nan 0.000 0.454 111 I N 0.868 121.435 120.570 -0.005 0.000 2.286 111 I HA -0.068 4.101 4.170 -0.001 0.000 0.245 111 I C 0.385 176.478 176.117 -0.040 0.000 1.104 111 I CA 0.925 62.213 61.300 -0.020 0.000 1.397 111 I CB -0.766 37.178 38.000 -0.093 0.000 1.072 111 I HN 0.789 nan 8.210 nan 0.000 0.417 112 N N 2.104 120.764 118.700 -0.067 0.000 2.537 112 N HA -0.176 4.563 4.740 -0.001 0.000 0.286 112 N C -0.552 174.874 175.510 -0.141 0.000 1.245 112 N CA 0.413 53.418 53.050 -0.074 0.000 0.704 112 N CB -1.378 37.089 38.487 -0.033 0.000 0.910 112 N HN 0.236 nan 8.380 nan 0.000 0.542 113 L N 0.734 121.804 121.223 -0.255 0.000 2.417 113 L HA 0.173 4.513 4.340 -0.001 0.000 0.268 113 L C 1.333 178.180 176.870 -0.038 0.000 1.158 113 L CA -0.238 54.303 54.840 -0.498 0.000 0.819 113 L CB 0.410 41.803 42.059 -1.111 0.000 1.112 113 L HN 0.270 nan 8.230 nan 0.000 0.458 114 D N 1.753 122.351 120.400 0.330 0.000 2.493 114 D HA -0.066 4.573 4.640 -0.001 0.000 0.240 114 D C -0.300 176.236 176.300 0.393 0.000 1.142 114 D CA -0.080 54.161 54.000 0.402 0.000 0.872 114 D CB 0.917 41.965 40.800 0.412 0.000 1.173 114 D HN 0.472 nan 8.370 nan 0.000 0.467 115 D N 2.634 123.126 120.400 0.154 0.000 2.881 115 D HA 0.094 4.733 4.640 -0.001 0.000 0.240 115 D C 0.947 177.237 176.300 -0.017 0.000 1.249 115 D CA -0.167 53.868 54.000 0.059 0.000 0.839 115 D CB 0.235 41.051 40.800 0.027 0.000 1.042 115 D HN 0.248 nan 8.370 nan 0.000 0.475 116 R N -0.495 119.988 120.500 -0.027 0.000 2.412 116 R HA 0.243 4.582 4.340 -0.001 0.000 0.212 116 R C -0.290 175.911 176.300 -0.165 0.000 0.878 116 R CA 0.182 56.231 56.100 -0.084 0.000 1.022 116 R CB 0.758 31.027 30.300 -0.052 0.000 1.265 116 R HN 0.071 nan 8.270 nan 0.000 0.620 117 S N -0.109 115.455 115.700 -0.226 0.000 2.542 117 S HA 0.412 4.881 4.470 -0.001 0.000 0.293 117 S C -1.199 173.154 174.600 -0.412 0.000 1.089 117 S CA -0.909 57.089 58.200 -0.337 0.000 0.961 117 S CB 1.708 64.656 63.200 -0.419 0.000 1.062 117 S HN 0.122 nan 8.310 nan 0.000 0.483 118 H N 0.457 119.397 119.070 -0.216 0.000 2.767 118 H HA 0.160 4.715 4.556 -0.001 0.000 0.316 118 H C -0.917 174.297 175.328 -0.189 0.000 1.059 118 H CA 0.164 56.142 56.048 -0.116 0.000 1.461 118 H CB 0.381 30.115 29.762 -0.046 0.000 1.475 118 H HN 0.569 nan 8.280 nan 0.000 0.531 119 W N 1.466 122.833 121.300 0.112 0.000 2.359 119 W HA 0.470 5.130 4.660 -0.001 0.000 0.344 119 W C 0.739 177.280 176.519 0.036 0.000 1.170 119 W CA -0.315 57.059 57.345 0.049 0.000 1.296 119 W CB 1.308 30.781 29.460 0.021 0.000 1.197 119 W HN 0.627 nan 8.180 nan 0.000 0.618 120 G N -0.382 108.612 108.800 0.323 0.000 2.714 120 G HA2 0.699 4.659 3.960 -0.001 0.000 0.292 120 G HA3 0.699 4.659 3.960 -0.001 0.000 0.292 120 G C -1.373 173.617 174.900 0.149 0.000 1.308 120 G CA -0.932 44.270 45.100 0.169 0.000 0.964 120 G HN 0.690 nan 8.290 nan 0.000 0.484 121 G N -0.551 108.286 108.800 0.061 0.000 2.719 121 G HA2 0.462 4.421 3.960 -0.001 0.000 0.298 121 G HA3 0.462 4.421 3.960 -0.001 0.000 0.298 121 G C -1.637 173.257 174.900 -0.010 0.000 1.433 121 G CA -0.550 44.558 45.100 0.014 0.000 1.034 121 G HN 0.599 nan 8.290 nan 0.000 0.517 122 D N 1.052 121.443 120.400 -0.016 0.000 2.371 122 D HA 0.322 4.961 4.640 -0.001 0.000 0.256 122 D C -0.076 176.191 176.300 -0.055 0.000 1.193 122 D CA -0.188 53.797 54.000 -0.025 0.000 0.881 122 D CB 1.040 41.827 40.800 -0.021 0.000 1.143 122 D HN 0.237 nan 8.370 nan 0.000 0.473 123 L N 3.888 125.080 121.223 -0.050 0.000 2.287 123 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 123 L C -1.007 175.821 176.870 -0.070 0.000 1.022 123 L CA -0.313 54.468 54.840 -0.099 0.000 0.814 123 L CB 1.061 43.030 42.059 -0.149 0.000 1.217 123 L HN 0.314 nan 8.230 nan 0.000 0.420 124 K N 2.644 122.978 120.400 -0.110 0.000 2.259 124 K HA 0.817 5.136 4.320 -0.001 0.000 0.252 124 K C -1.045 175.445 176.600 -0.183 0.000 0.936 124 K CA -0.624 55.618 56.287 -0.075 0.000 0.810 124 K CB 1.995 34.472 32.500 -0.038 0.000 1.143 124 K HN 0.755 nan 8.250 nan 0.000 0.427 125 T N -0.332 114.117 114.554 -0.174 0.000 2.912 125 T HA 0.559 4.908 4.350 -0.001 0.000 0.299 125 T C -0.276 174.410 174.700 -0.023 0.000 1.052 125 T CA -0.861 61.069 62.100 -0.284 0.000 0.996 125 T CB 0.717 69.082 68.868 -0.837 0.000 1.070 125 T HN 0.396 nan 8.240 nan 0.000 0.465 126 I N 2.797 123.403 120.570 0.060 0.000 2.371 126 I HA 0.485 4.654 4.170 -0.001 0.000 0.282 126 I C -0.992 175.262 176.117 0.227 0.000 1.031 126 I CA -1.001 60.371 61.300 0.120 0.000 1.180 126 I CB 1.137 39.180 38.000 0.073 0.000 1.336 126 I HN 0.369 nan 8.210 nan 0.000 0.467 127 L N 6.618 128.006 121.223 0.276 0.000 2.329 127 L HA 0.562 4.901 4.340 -0.001 0.000 0.279 127 L C -0.917 176.098 176.870 0.241 0.000 1.014 127 L CA -0.092 54.942 54.840 0.322 0.000 0.814 127 L CB 1.295 43.617 42.059 0.438 0.000 1.257 127 L HN 0.577 nan 8.230 nan 0.000 0.424 128 H N 2.294 121.426 119.070 0.104 0.000 2.865 128 H HA 0.595 5.150 4.556 -0.001 0.000 0.362 128 H C -1.377 173.998 175.328 0.077 0.000 1.114 128 H CA -0.413 55.675 56.048 0.067 0.000 1.208 128 H CB 1.712 31.488 29.762 0.023 0.000 1.727 128 H HN 0.754 nan 8.280 nan 0.000 0.534 129 T N 1.168 115.778 114.554 0.092 0.000 2.930 129 T HA 0.310 4.659 4.350 -0.001 0.000 0.290 129 T C 0.171 174.788 174.700 -0.138 0.000 1.052 129 T CA -1.068 61.039 62.100 0.012 0.000 1.017 129 T CB 1.772 70.680 68.868 0.067 0.000 1.137 129 T HN 0.730 nan 8.240 nan 0.000 0.511 130 N N 0.262 118.996 118.700 0.057 0.000 2.433 130 N HA 0.202 4.941 4.740 -0.001 0.000 0.270 130 N C -0.331 175.231 175.510 0.087 0.000 1.354 130 N CA -0.231 52.856 53.050 0.062 0.000 0.889 130 N CB 0.505 39.145 38.487 0.255 0.000 1.285 130 N HN 0.564 nan 8.380 nan 0.000 0.503 131 M N 2.703 122.285 119.600 -0.031 0.000 2.219 131 M HA 0.219 4.698 4.480 -0.001 0.000 0.353 131 M C -2.184 173.908 176.300 -0.347 0.000 1.304 131 M CA -1.023 54.074 55.300 -0.338 0.000 1.115 131 M CB 0.801 33.144 32.600 -0.429 0.000 1.664 131 M HN 0.001 nan 8.290 nan 0.000 0.459 132 P HA 0.132 nan 4.420 nan 0.000 0.312 132 P C -0.272 176.794 177.300 -0.391 0.000 1.308 132 P CA -0.323 62.487 63.100 -0.482 0.000 0.743 132 P CB 0.530 32.037 31.700 -0.322 0.000 1.364 133 N N -0.790 117.701 118.700 -0.348 0.000 2.191 133 N HA -0.026 4.713 4.740 -0.001 0.000 0.193 133 N C -0.038 175.417 175.510 -0.092 0.000 1.053 133 N CA 0.560 53.523 53.050 -0.145 0.000 0.943 133 N CB -0.809 37.682 38.487 0.007 0.000 1.119 133 N HN -0.004 nan 8.380 nan 0.000 0.487 134 V N 1.998 121.903 119.914 -0.016 0.000 2.540 134 V HA 0.043 4.162 4.120 -0.001 0.000 0.297 134 V C 0.104 176.205 176.094 0.011 0.000 1.024 134 V CA 0.427 62.740 62.300 0.021 0.000 1.105 134 V CB 0.013 31.877 31.823 0.067 0.000 0.938 134 V HN 0.519 nan 8.190 nan 0.000 0.482 135 N N 2.562 121.275 118.700 0.021 0.000 2.823 135 N HA 0.240 4.979 4.740 -0.001 0.000 0.251 135 N C 0.404 175.956 175.510 0.070 0.000 1.392 135 N CA -0.574 52.488 53.050 0.020 0.000 0.864 135 N CB 1.837 40.264 38.487 -0.100 0.000 1.481 135 N HN 0.568 nan 8.380 nan 0.000 0.508 136 E N 0.627 120.897 120.200 0.116 0.000 2.008 136 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 136 E C 1.142 177.760 176.600 0.031 0.000 0.986 136 E CA 0.981 57.457 56.400 0.126 0.000 0.807 136 E CB -0.110 29.687 29.700 0.161 0.000 0.766 136 E HN 0.550 nan 8.360 nan 0.000 0.450 137 F N 0.450 120.443 119.950 0.071 0.000 2.216 137 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 137 F C 1.933 177.580 175.800 -0.255 0.000 1.085 137 F CA 1.022 58.976 58.000 -0.076 0.000 1.326 137 F CB 0.194 39.208 39.000 0.022 0.000 1.027 137 F HN 0.125 nan 8.300 nan 0.000 0.497 138 M N -0.627 118.714 119.600 -0.431 0.000 2.618 138 M HA 0.025 4.504 4.480 -0.001 0.000 0.240 138 M C -0.153 176.088 176.300 -0.099 0.000 1.123 138 M CA 0.356 55.456 55.300 -0.333 0.000 1.060 138 M CB -1.100 31.410 32.600 -0.151 0.000 1.535 138 M HN 0.149 nan 8.290 nan 0.000 0.507 139 F N -0.031 119.803 119.950 -0.193 0.000 3.039 139 F HA -0.240 4.287 4.527 -0.001 0.000 0.287 139 F C 0.672 176.466 175.800 -0.010 0.000 0.956 139 F CA 0.869 58.813 58.000 -0.093 0.000 0.971 139 F CB -3.061 35.887 39.000 -0.088 0.000 0.943 139 F HN 0.087 nan 8.300 nan 0.000 0.766 140 T N -2.843 111.807 114.554 0.160 0.000 3.111 140 T HA 0.114 4.463 4.350 -0.001 0.000 0.284 140 T C 1.253 176.030 174.700 0.128 0.000 0.983 140 T CA 0.350 62.518 62.100 0.113 0.000 0.900 140 T CB -0.000 68.894 68.868 0.043 0.000 1.132 140 T HN 0.655 nan 8.240 nan 0.000 0.531 141 N N 0.399 119.190 118.700 0.152 0.000 2.322 141 N HA 0.157 4.896 4.740 -0.001 0.000 0.181 141 N C 0.314 175.952 175.510 0.213 0.000 1.088 141 N CA -0.234 52.915 53.050 0.165 0.000 0.885 141 N CB 0.397 38.967 38.487 0.137 0.000 1.013 141 N HN 0.061 nan 8.380 nan 0.000 0.472 142 K N 0.304 120.832 120.400 0.214 0.000 2.375 142 K HA 0.439 4.758 4.320 -0.001 0.000 0.249 142 K C -1.643 175.157 176.600 0.333 0.000 0.942 142 K CA -0.921 55.485 56.287 0.199 0.000 0.806 142 K CB 1.925 34.456 32.500 0.052 0.000 1.227 142 K HN 0.172 nan 8.250 nan 0.000 0.430 143 F N -1.103 118.915 119.950 0.113 0.000 2.654 143 F HA 0.551 5.077 4.527 -0.001 0.000 0.308 143 F C -1.274 174.571 175.800 0.075 0.000 1.108 143 F CA -1.211 56.828 58.000 0.066 0.000 0.957 143 F CB 1.257 40.312 39.000 0.092 0.000 1.309 143 F HN 0.125 nan 8.300 nan 0.000 0.446 144 K N 1.945 122.295 120.400 -0.084 0.000 2.123 144 K HA 0.906 5.225 4.320 -0.001 0.000 0.259 144 K C -0.983 175.699 176.600 0.136 0.000 0.960 144 K CA -1.007 55.214 56.287 -0.110 0.000 0.872 144 K CB 2.004 34.436 32.500 -0.113 0.000 1.079 144 K HN 0.959 nan 8.250 nan 0.000 0.440 145 A N 1.794 124.804 122.820 0.316 0.000 2.612 145 A HA 0.453 4.772 4.320 -0.001 0.000 0.293 145 A C -1.506 176.228 177.584 0.249 0.000 1.075 145 A CA -0.782 51.525 52.037 0.450 0.000 0.680 145 A CB 1.499 20.787 19.000 0.481 0.000 1.279 145 A HN 0.699 nan 8.150 nan 0.000 0.411 146 R N 0.954 121.317 120.500 -0.228 0.000 2.265 146 R HA 0.628 4.967 4.340 -0.001 0.000 0.319 146 R C -1.204 174.883 176.300 -0.354 0.000 1.006 146 R CA -0.100 55.604 56.100 -0.659 0.000 0.880 146 R CB 0.815 30.221 30.300 -1.488 0.000 1.077 146 R HN 0.586 nan 8.270 nan 0.000 0.454 147 V N 4.545 124.330 119.914 -0.215 0.000 3.074 147 V HA 0.435 4.554 4.120 -0.001 0.000 0.314 147 V C 0.171 176.290 176.094 0.042 0.000 1.117 147 V CA -1.270 60.992 62.300 -0.063 0.000 1.014 147 V CB 2.028 33.900 31.823 0.081 0.000 1.057 147 V HN 0.814 nan 8.190 nan 0.000 0.438 148 M N 0.896 120.602 119.600 0.176 0.000 2.235 148 M HA 0.604 5.083 4.480 -0.001 0.000 0.351 148 M C -0.260 176.169 176.300 0.216 0.000 1.178 148 M CA 0.041 55.501 55.300 0.266 0.000 1.143 148 M CB 1.390 34.139 32.600 0.248 0.000 1.530 148 M HN 0.286 nan 8.290 nan 0.000 0.461 149 V N 1.072 121.083 119.914 0.160 0.000 2.806 149 V HA 0.105 4.224 4.120 -0.001 0.000 0.239 149 V C 0.642 176.782 176.094 0.077 0.000 1.113 149 V CA 0.746 63.131 62.300 0.143 0.000 1.137 149 V CB 1.007 32.903 31.823 0.120 0.000 0.865 149 V HN 0.973 nan 8.190 nan 0.000 0.482 150 S N 1.140 116.858 115.700 0.029 0.000 2.442 150 S HA 0.603 5.072 4.470 -0.001 0.000 0.297 150 S C -0.285 174.296 174.600 -0.032 0.000 1.131 150 S CA -0.411 57.786 58.200 -0.006 0.000 1.092 150 S CB 1.683 64.865 63.200 -0.030 0.000 0.998 150 S HN 0.378 nan 8.310 nan 0.000 0.478 151 R N 3.104 123.595 120.500 -0.014 0.000 2.278 151 R HA 0.322 4.661 4.340 -0.001 0.000 0.322 151 R C -0.143 176.137 176.300 -0.032 0.000 1.058 151 R CA -0.054 56.030 56.100 -0.026 0.000 0.991 151 R CB -0.369 29.936 30.300 0.008 0.000 1.140 151 R HN 0.836 nan 8.270 nan 0.000 0.518 152 S N 3.190 118.857 115.700 -0.055 0.000 3.371 152 S HA -0.192 4.277 4.470 -0.001 0.000 0.353 152 S C 0.662 175.243 174.600 -0.032 0.000 0.849 152 S CA 0.667 58.838 58.200 -0.049 0.000 1.356 152 S CB -1.362 61.809 63.200 -0.047 0.000 1.217 152 S HN 0.751 nan 8.310 nan 0.000 0.559 153 L N 1.911 123.117 121.223 -0.030 0.000 2.450 153 L HA -0.036 4.303 4.340 -0.001 0.000 0.224 153 L C 1.587 178.446 176.870 -0.019 0.000 1.149 153 L CA 0.973 55.800 54.840 -0.021 0.000 0.816 153 L CB -0.973 41.075 42.059 -0.020 0.000 0.932 153 L HN 1.043 nan 8.230 nan 0.000 0.449 154 T N -1.205 113.335 114.554 -0.023 0.000 4.141 154 T HA -0.216 4.133 4.350 -0.001 0.000 0.352 154 T C 0.327 175.017 174.700 -0.017 0.000 0.756 154 T CA 0.364 62.452 62.100 -0.020 0.000 1.958 154 T CB -1.577 67.281 68.868 -0.016 0.000 1.848 154 T HN 0.322 nan 8.240 nan 0.000 0.872 155 K N 1.740 122.129 120.400 -0.018 0.000 2.361 155 K HA 0.143 4.462 4.320 -0.001 0.000 0.283 155 K C 0.140 176.732 176.600 -0.013 0.000 1.078 155 K CA 0.172 56.450 56.287 -0.015 0.000 1.041 155 K CB 0.143 32.633 32.500 -0.016 0.000 0.932 155 K HN 0.330 nan 8.250 nan 0.000 0.462 156 D N 3.550 123.943 120.400 -0.011 0.000 2.716 156 D HA -0.159 4.480 4.640 -0.001 0.000 0.239 156 D C -1.007 175.287 176.300 -0.010 0.000 1.125 156 D CA 0.855 54.850 54.000 -0.009 0.000 0.681 156 D CB -0.954 39.841 40.800 -0.008 0.000 1.070 156 D HN 0.709 nan 8.370 nan 0.000 0.432 157 K N -0.444 119.950 120.400 -0.010 0.000 5.230 157 K HA -0.262 4.057 4.320 -0.001 0.000 0.331 157 K C 0.198 176.791 176.600 -0.012 0.000 0.863 157 K CA 1.228 57.509 56.287 -0.010 0.000 1.030 157 K CB -0.634 31.861 32.500 -0.008 0.000 1.845 157 K HN 0.637 nan 8.250 nan 0.000 0.404 158 Q N 0.043 119.833 119.800 -0.016 0.000 2.599 158 Q HA 0.201 4.541 4.340 -0.001 0.000 0.248 158 Q C -0.946 175.038 176.000 -0.026 0.000 0.964 158 Q CA -0.823 54.969 55.803 -0.019 0.000 1.011 158 Q CB 1.371 30.098 28.738 -0.017 0.000 1.592 158 Q HN 0.248 nan 8.270 nan 0.000 0.443 159 V N 0.974 120.870 119.914 -0.029 0.000 2.377 159 V HA 0.329 4.448 4.120 -0.001 0.000 0.254 159 V C 0.030 176.089 176.094 -0.058 0.000 1.060 159 V CA 0.094 62.370 62.300 -0.040 0.000 1.068 159 V CB 0.216 32.016 31.823 -0.039 0.000 1.113 159 V HN 0.780 nan 8.190 nan 0.000 0.484 160 E N 5.909 126.070 120.200 -0.064 0.000 2.103 160 E HA 0.426 4.775 4.350 -0.001 0.000 0.254 160 E C -0.427 176.103 176.600 -0.118 0.000 0.940 160 E CA -0.670 55.678 56.400 -0.085 0.000 0.771 160 E CB 1.154 30.815 29.700 -0.064 0.000 1.153 160 E HN 0.947 nan 8.360 nan 0.000 0.428 161 L N 1.843 122.957 121.223 -0.181 0.000 2.275 161 L HA 0.594 4.933 4.340 -0.001 0.000 0.288 161 L C -0.352 176.275 176.870 -0.406 0.000 1.046 161 L CA -0.840 53.846 54.840 -0.255 0.000 0.805 161 L CB 1.087 42.982 42.059 -0.275 0.000 1.193 161 L HN 0.106 nan 8.230 nan 0.000 0.426 162 K N 3.335 123.558 120.400 -0.295 0.000 2.090 162 K HA 0.540 4.859 4.320 -0.001 0.000 0.249 162 K C -1.318 175.153 176.600 -0.215 0.000 0.995 162 K CA -0.567 55.570 56.287 -0.250 0.000 0.914 162 K CB 1.618 34.068 32.500 -0.084 0.000 1.057 162 K HN 0.587 nan 8.250 nan 0.000 0.462 163 Y N -0.230 120.030 120.300 -0.065 0.000 2.576 163 Y HA 0.379 4.929 4.550 -0.001 0.000 0.346 163 Y C -0.188 175.648 175.900 -0.106 0.000 1.018 163 Y CA -0.940 57.092 58.100 -0.113 0.000 1.050 163 Y CB 2.669 41.020 38.460 -0.182 0.000 1.280 163 Y HN 0.516 nan 8.280 nan 0.000 0.474 164 E N 0.683 120.891 120.200 0.014 0.000 2.375 164 E HA 0.207 4.556 4.350 -0.001 0.000 0.280 164 E C -2.137 174.394 176.600 -0.116 0.000 0.972 164 E CA -0.765 55.624 56.400 -0.019 0.000 0.782 164 E CB 1.626 31.352 29.700 0.044 0.000 1.229 164 E HN 0.561 nan 8.360 nan 0.000 0.439 165 W N 3.023 124.277 121.300 -0.077 0.000 2.316 165 W HA 0.411 5.070 4.660 -0.001 0.000 0.311 165 W C -0.278 176.111 176.519 -0.217 0.000 1.217 165 W CA -0.243 57.022 57.345 -0.133 0.000 1.199 165 W CB 1.052 30.445 29.460 -0.112 0.000 1.202 165 W HN 0.175 nan 8.180 nan 0.000 0.528 166 V N 0.204 120.048 119.914 -0.117 0.000 3.078 166 V HA 0.429 4.548 4.120 -0.001 0.000 0.311 166 V C -0.823 174.810 176.094 -0.768 0.000 1.138 166 V CA -1.613 60.419 62.300 -0.445 0.000 1.007 166 V CB 1.962 33.439 31.823 -0.576 0.000 1.045 166 V HN 0.492 nan 8.190 nan 0.000 0.432 167 E N 1.405 121.207 120.200 -0.663 0.000 2.035 167 E HA 0.496 4.845 4.350 -0.001 0.000 0.271 167 E C -1.410 174.798 176.600 -0.655 0.000 0.953 167 E CA -0.441 55.608 56.400 -0.585 0.000 0.777 167 E CB 0.698 30.219 29.700 -0.298 0.000 1.104 167 E HN 0.566 nan 8.360 nan 0.000 0.408 168 F N 1.299 121.006 119.950 -0.406 0.000 2.410 168 F HA 0.261 4.787 4.527 -0.001 0.000 0.334 168 F C 1.025 176.727 175.800 -0.163 0.000 1.134 168 F CA -0.158 57.653 58.000 -0.315 0.000 1.227 168 F CB 1.200 39.879 39.000 -0.534 0.000 1.194 168 F HN 0.122 nan 8.300 nan 0.000 0.571 169 T N 3.309 117.966 114.554 0.170 0.000 2.876 169 T HA 0.657 5.006 4.350 -0.001 0.000 0.289 169 T C -0.552 174.282 174.700 0.225 0.000 1.014 169 T CA -0.677 61.520 62.100 0.161 0.000 0.986 169 T CB 1.221 70.146 68.868 0.095 0.000 1.021 169 T HN 0.315 nan 8.240 nan 0.000 0.458 170 L N 3.429 124.781 121.223 0.214 0.000 2.303 170 L HA 0.589 4.928 4.340 -0.001 0.000 0.266 170 L C -1.875 175.092 176.870 0.160 0.000 1.011 170 L CA -2.347 52.617 54.840 0.208 0.000 0.818 170 L CB 1.997 44.188 42.059 0.221 0.000 1.326 170 L HN 0.434 nan 8.230 nan 0.000 0.435 171 P HA 0.198 nan 4.420 nan 0.000 0.205 171 P C 0.037 177.412 177.300 0.126 0.000 1.858 171 P CA -0.222 62.957 63.100 0.132 0.000 0.998 171 P CB 0.763 32.541 31.700 0.130 0.000 1.875 172 E N 0.826 121.099 120.200 0.122 0.000 3.995 172 E HA -0.352 3.997 4.350 -0.001 0.000 0.245 172 E C 1.730 178.396 176.600 0.109 0.000 1.300 172 E CA 2.654 59.120 56.400 0.111 0.000 2.077 172 E CB -2.012 27.758 29.700 0.117 0.000 1.830 172 E HN 0.471 nan 8.360 nan 0.000 0.271 173 G N 3.570 112.446 108.800 0.126 0.000 2.606 173 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.221 173 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.221 173 G C 0.730 175.781 174.900 0.251 0.000 1.152 173 G CA 1.440 46.632 45.100 0.154 0.000 0.765 173 G HN 0.560 nan 8.290 nan 0.000 0.595 174 N N -0.118 118.723 118.700 0.234 0.000 2.374 174 N HA 0.102 4.841 4.740 -0.001 0.000 0.241 174 N C -0.451 175.262 175.510 0.337 0.000 1.262 174 N CA 0.791 53.994 53.050 0.255 0.000 0.880 174 N CB 0.160 38.734 38.487 0.145 0.000 1.105 174 N HN 0.759 nan 8.380 nan 0.000 0.438 175 Y N -2.922 117.381 120.300 0.005 0.000 2.782 175 Y HA 0.400 4.950 4.550 -0.001 0.000 0.264 175 Y C -1.192 174.701 175.900 -0.011 0.000 1.020 175 Y CA -0.955 57.141 58.100 -0.007 0.000 1.223 175 Y CB -0.060 38.399 38.460 -0.002 0.000 1.137 175 Y HN 0.548 nan 8.280 nan 0.000 0.560 176 S N 1.027 116.741 115.700 0.022 0.000 2.568 176 S HA 0.297 4.766 4.470 -0.001 0.000 0.293 176 S C 0.823 175.411 174.600 -0.021 0.000 1.089 176 S CA -0.121 58.063 58.200 -0.027 0.000 0.945 176 S CB 1.439 64.592 63.200 -0.078 0.000 1.077 176 S HN 0.788 nan 8.310 nan 0.000 0.485 177 E N 1.557 121.747 120.200 -0.017 0.000 2.208 177 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 177 E C 1.160 177.729 176.600 -0.051 0.000 0.988 177 E CA 1.677 58.059 56.400 -0.030 0.000 0.828 177 E CB -0.419 29.271 29.700 -0.017 0.000 0.763 177 E HN 0.545 nan 8.360 nan 0.000 0.478 178 T N 1.124 115.644 114.554 -0.057 0.000 2.755 178 T HA -0.023 4.326 4.350 -0.001 0.000 0.251 178 T C 1.710 176.334 174.700 -0.127 0.000 1.044 178 T CA 1.111 63.165 62.100 -0.077 0.000 1.154 178 T CB -0.214 68.611 68.868 -0.072 0.000 0.866 178 T HN 0.161 nan 8.240 nan 0.000 0.416 179 M N 1.751 121.258 119.600 -0.155 0.000 2.460 179 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 179 M C 1.515 177.672 176.300 -0.238 0.000 1.071 179 M CA 1.248 56.388 55.300 -0.266 0.000 1.096 179 M CB -0.901 31.548 32.600 -0.252 0.000 1.408 179 M HN 0.180 nan 8.290 nan 0.000 0.463 180 T N 1.549 116.024 114.554 -0.132 0.000 2.951 180 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 180 T C 1.870 176.497 174.700 -0.122 0.000 1.073 180 T CA 0.902 62.945 62.100 -0.095 0.000 1.134 180 T CB -0.014 68.816 68.868 -0.065 0.000 0.884 180 T HN 0.306 nan 8.240 nan 0.000 0.479 181 I N 2.156 122.647 120.570 -0.131 0.000 2.133 181 I HA -0.110 4.059 4.170 -0.001 0.000 0.238 181 I C 2.054 178.152 176.117 -0.031 0.000 1.074 181 I CA 1.521 62.768 61.300 -0.088 0.000 1.342 181 I CB -1.309 36.666 38.000 -0.041 0.000 1.053 181 I HN 0.191 nan 8.210 nan 0.000 0.404 182 D N 1.028 121.337 120.400 -0.152 0.000 2.190 182 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 182 D C 2.237 178.464 176.300 -0.123 0.000 0.992 182 D CA 0.775 54.626 54.000 -0.248 0.000 0.854 182 D CB -0.186 40.165 40.800 -0.749 0.000 0.936 182 D HN 0.107 nan 8.370 nan 0.000 0.462 183 L N -0.035 121.110 121.223 -0.131 0.000 2.056 183 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 183 L C 2.170 179.180 176.870 0.234 0.000 1.078 183 L CA 1.386 56.313 54.840 0.146 0.000 0.749 183 L CB -0.804 41.311 42.059 0.093 0.000 0.901 183 L HN 0.184 nan 8.230 nan 0.000 0.433 184 M N -0.864 118.842 119.600 0.178 0.000 2.086 184 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 184 M C 1.931 178.435 176.300 0.340 0.000 1.067 184 M CA 1.504 56.980 55.300 0.292 0.000 1.116 184 M CB -0.600 32.011 32.600 0.019 0.000 1.348 184 M HN 0.200 nan 8.290 nan 0.000 0.407 185 N N 0.830 119.707 118.700 0.295 0.000 2.137 185 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 185 N C 1.368 176.992 175.510 0.189 0.000 1.017 185 N CA 1.557 54.723 53.050 0.193 0.000 0.859 185 N CB -0.650 37.933 38.487 0.159 0.000 1.002 185 N HN 0.432 nan 8.380 nan 0.000 0.428 186 N N 0.238 119.101 118.700 0.272 0.000 2.069 186 N HA -0.107 4.632 4.740 -0.001 0.000 0.191 186 N C 1.269 176.904 175.510 0.208 0.000 1.031 186 N CA 1.597 54.801 53.050 0.258 0.000 0.852 186 N CB -0.128 38.573 38.487 0.357 0.000 1.018 186 N HN 0.205 nan 8.380 nan 0.000 0.423 187 A N -0.711 122.249 122.820 0.234 0.000 2.238 187 A HA 0.155 4.474 4.320 -0.001 0.000 0.208 187 A C 1.832 179.486 177.584 0.117 0.000 1.177 187 A CA 0.156 52.337 52.037 0.241 0.000 0.804 187 A CB -0.310 18.881 19.000 0.319 0.000 0.823 187 A HN 0.370 nan 8.150 nan 0.000 0.482 188 I N -1.257 119.284 120.570 -0.047 0.000 2.500 188 I HA -0.113 4.056 4.170 -0.001 0.000 0.252 188 I C 2.169 178.384 176.117 0.163 0.000 1.142 188 I CA 0.883 62.073 61.300 -0.183 0.000 1.451 188 I CB 0.241 38.111 38.000 -0.217 0.000 1.093 188 I HN 0.162 nan 8.210 nan 0.000 0.430 189 V N -0.333 119.691 119.914 0.183 0.000 2.500 189 V HA -0.110 4.009 4.120 -0.001 0.000 0.243 189 V C 2.174 178.422 176.094 0.256 0.000 1.039 189 V CA 1.187 63.632 62.300 0.242 0.000 1.053 189 V CB -0.428 31.494 31.823 0.165 0.000 0.695 189 V HN 0.330 nan 8.190 nan 0.000 0.463 190 E N -0.361 119.962 120.200 0.205 0.000 2.331 190 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 190 E C 1.954 178.654 176.600 0.168 0.000 1.008 190 E CA 1.451 57.950 56.400 0.165 0.000 0.843 190 E CB -0.092 29.696 29.700 0.147 0.000 0.761 190 E HN 0.785 nan 8.360 nan 0.000 0.507 191 H N -0.358 118.854 119.070 0.238 0.000 2.317 191 H HA -0.152 4.403 4.556 -0.001 0.000 0.304 191 H C 1.995 177.466 175.328 0.239 0.000 1.067 191 H CA 1.609 57.810 56.048 0.256 0.000 1.352 191 H CB -0.466 29.548 29.762 0.421 0.000 1.398 191 H HN 0.136 nan 8.280 nan 0.000 0.510 192 Y N 1.140 121.369 120.300 -0.119 0.000 2.151 192 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 192 Y C 2.024 177.885 175.900 -0.066 0.000 1.166 192 Y CA 1.976 60.040 58.100 -0.059 0.000 1.163 192 Y CB -0.554 37.971 38.460 0.108 0.000 0.974 192 Y HN 0.295 nan 8.280 nan 0.000 0.511 193 L N 0.128 121.323 121.223 -0.047 0.000 2.362 193 L HA -0.170 4.170 4.340 -0.001 0.000 0.219 193 L C 2.494 179.274 176.870 -0.151 0.000 1.134 193 L CA 1.219 55.977 54.840 -0.136 0.000 0.807 193 L CB -0.417 41.640 42.059 -0.003 0.000 0.927 193 L HN 0.193 nan 8.230 nan 0.000 0.447 194 K N -0.876 119.428 120.400 -0.160 0.000 2.308 194 K HA 0.068 4.387 4.320 -0.001 0.000 0.197 194 K C 1.441 177.944 176.600 -0.162 0.000 1.049 194 K CA 0.629 56.836 56.287 -0.133 0.000 0.991 194 K CB 0.925 33.374 32.500 -0.085 0.000 0.836 194 K HN 0.121 nan 8.250 nan 0.000 0.500 195 V N -1.686 118.083 119.914 -0.241 0.000 3.161 195 V HA 0.060 4.180 4.120 -0.001 0.000 0.228 195 V C 1.881 177.891 176.094 -0.140 0.000 1.415 195 V CA 0.891 63.092 62.300 -0.166 0.000 1.285 195 V CB 0.573 32.318 31.823 -0.130 0.000 1.100 195 V HN 0.293 nan 8.190 nan 0.000 0.478 196 G N 2.165 110.866 108.800 -0.165 0.000 2.511 196 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 196 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 196 G C 1.464 176.276 174.900 -0.147 0.000 1.218 196 G CA 1.403 46.502 45.100 -0.002 0.000 0.788 196 G HN 0.599 nan 8.290 nan 0.000 0.560 197 R N 0.019 120.148 120.500 -0.619 0.000 2.120 197 R HA -0.006 4.334 4.340 -0.001 0.000 0.234 197 R C 2.311 178.493 176.300 -0.196 0.000 1.123 197 R CA 1.354 57.192 56.100 -0.436 0.000 0.975 197 R CB -0.448 29.479 30.300 -0.622 0.000 0.866 197 R HN 0.290 nan 8.270 nan 0.000 0.446 198 Q N 0.902 120.586 119.800 -0.194 0.000 2.224 198 Q HA -0.017 4.323 4.340 -0.001 0.000 0.203 198 Q C 0.667 176.628 176.000 -0.065 0.000 0.970 198 Q CA 0.889 56.625 55.803 -0.111 0.000 0.865 198 Q CB -0.210 28.463 28.738 -0.109 0.000 0.922 198 Q HN 0.494 nan 8.270 nan 0.000 0.445 199 N N -0.608 118.061 118.700 -0.053 0.000 2.389 199 N HA 0.176 4.915 4.740 -0.001 0.000 0.260 199 N C 0.233 175.740 175.510 -0.006 0.000 1.191 199 N CA 0.598 53.635 53.050 -0.022 0.000 0.885 199 N CB 1.330 39.812 38.487 -0.010 0.000 1.162 199 N HN 0.395 nan 8.380 nan 0.000 0.512 200 G N -0.216 108.580 108.800 -0.007 0.000 2.213 200 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.226 200 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.226 200 G C 0.131 175.063 174.900 0.054 0.000 0.992 200 G CA -0.296 44.812 45.100 0.014 0.000 0.632 200 G HN 0.175 nan 8.290 nan 0.000 0.511 201 V N 3.381 123.354 119.914 0.099 0.000 2.521 201 V HA 0.413 4.533 4.120 -0.001 0.000 0.286 201 V C 1.342 177.633 176.094 0.328 0.000 1.034 201 V CA -0.146 62.277 62.300 0.204 0.000 1.045 201 V CB 0.989 32.978 31.823 0.276 0.000 0.974 201 V HN 0.391 nan 8.190 nan 0.000 0.480 202 L N 4.335 125.672 121.223 0.190 0.000 2.453 202 L HA 0.305 4.644 4.340 -0.001 0.000 0.261 202 L C 1.567 178.483 176.870 0.077 0.000 1.179 202 L CA -0.366 54.568 54.840 0.156 0.000 0.813 202 L CB 0.244 42.343 42.059 0.067 0.000 1.110 202 L HN 0.646 nan 8.230 nan 0.000 0.466 203 E N 0.611 120.842 120.200 0.052 0.000 2.204 203 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 203 E C 1.825 178.248 176.600 -0.295 0.000 0.989 203 E CA 1.414 57.701 56.400 -0.188 0.000 0.824 203 E CB 0.011 29.694 29.700 -0.028 0.000 0.756 203 E HN 0.784 nan 8.360 nan 0.000 0.477 204 S N 0.738 116.368 115.700 -0.117 0.000 2.607 204 S HA -0.044 4.425 4.470 -0.001 0.000 0.224 204 S C 0.584 175.172 174.600 -0.021 0.000 0.969 204 S CA 0.292 58.466 58.200 -0.043 0.000 0.927 204 S CB 0.149 63.367 63.200 0.031 0.000 0.772 204 S HN -0.015 nan 8.310 nan 0.000 0.533 205 D N 1.095 121.448 120.400 -0.077 0.000 2.892 205 D HA 0.317 4.956 4.640 -0.001 0.000 0.291 205 D C 0.755 176.997 176.300 -0.098 0.000 1.341 205 D CA -0.346 53.613 54.000 -0.069 0.000 0.844 205 D CB 0.445 41.226 40.800 -0.032 0.000 1.093 205 D HN 0.239 nan 8.370 nan 0.000 0.480 206 I N 0.545 121.048 120.570 -0.111 0.000 2.133 206 I HA -0.040 4.130 4.170 -0.001 0.000 0.238 206 I C 1.975 178.046 176.117 -0.077 0.000 1.074 206 I CA 1.715 62.912 61.300 -0.172 0.000 1.342 206 I CB -0.717 37.122 38.000 -0.269 0.000 1.053 206 I HN 0.369 nan 8.210 nan 0.000 0.404 207 G N 0.178 108.966 108.800 -0.019 0.000 3.110 207 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.238 207 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.238 207 G C 0.076 174.910 174.900 -0.111 0.000 1.647 207 G CA 0.016 45.062 45.100 -0.090 0.000 1.146 207 G HN 0.424 nan 8.290 nan 0.000 0.545 208 V N -0.072 119.741 119.914 -0.167 0.000 2.470 208 V HA 0.706 4.825 4.120 -0.001 0.000 0.276 208 V C 0.209 176.068 176.094 -0.391 0.000 1.040 208 V CA 0.069 62.214 62.300 -0.259 0.000 1.008 208 V CB 1.248 32.942 31.823 -0.215 0.000 0.990 208 V HN 0.756 nan 8.190 nan 0.000 0.477 209 K N 4.715 124.825 120.400 -0.483 0.000 2.553 209 K HA 0.486 4.806 4.320 -0.001 0.000 0.250 209 K C -1.754 174.500 176.600 -0.577 0.000 0.953 209 K CA -0.541 55.439 56.287 -0.513 0.000 0.800 209 K CB 2.080 34.408 32.500 -0.288 0.000 1.243 209 K HN 0.669 nan 8.250 nan 0.000 0.435 210 F N 2.792 122.729 119.950 -0.023 0.000 2.313 210 F HA 0.266 4.792 4.527 -0.001 0.000 0.369 210 F C 0.985 176.772 175.800 -0.022 0.000 1.109 210 F CA -0.655 57.332 58.000 -0.022 0.000 1.132 210 F CB 0.905 39.880 39.000 -0.041 0.000 1.291 210 F HN 0.273 nan 8.300 nan 0.000 0.496 211 D N 0.621 121.069 120.400 0.079 0.000 2.549 211 D HA 0.307 4.947 4.640 -0.001 0.000 0.270 211 D C 0.846 177.200 176.300 0.090 0.000 1.181 211 D CA 0.033 54.079 54.000 0.077 0.000 1.070 211 D CB 2.075 42.918 40.800 0.071 0.000 1.154 211 D HN 0.520 nan 8.370 nan 0.000 0.602 212 T N -3.152 111.448 114.554 0.077 0.000 3.041 212 T HA 0.206 4.555 4.350 -0.001 0.000 0.276 212 T C 0.542 175.234 174.700 -0.014 0.000 0.948 212 T CA -0.422 61.693 62.100 0.025 0.000 0.885 212 T CB 0.463 69.332 68.868 0.002 0.000 1.175 212 T HN 0.387 nan 8.240 nan 0.000 0.529 213 R N 1.065 121.598 120.500 0.056 0.000 2.643 213 R HA 0.611 4.950 4.340 -0.001 0.000 0.272 213 R C -0.401 175.853 176.300 -0.076 0.000 0.995 213 R CA -0.976 55.103 56.100 -0.034 0.000 1.032 213 R CB 0.334 30.567 30.300 -0.112 0.000 1.126 213 R HN -0.071 nan 8.270 nan 0.000 0.505 214 N N 1.411 119.916 118.700 -0.325 0.000 2.420 214 N HA 0.005 4.744 4.740 -0.001 0.000 0.262 214 N C -0.377 175.039 175.510 -0.156 0.000 1.144 214 N CA -0.051 52.881 53.050 -0.195 0.000 0.952 214 N CB 0.325 38.436 38.487 -0.626 0.000 1.081 214 N HN 0.555 nan 8.380 nan 0.000 0.480 215 F N 2.359 122.258 119.950 -0.086 0.000 2.179 215 F HA 0.194 4.720 4.527 -0.001 0.000 0.292 215 F C 2.178 177.976 175.800 -0.002 0.000 1.089 215 F CA 0.564 58.469 58.000 -0.159 0.000 1.295 215 F CB -0.026 38.785 39.000 -0.316 0.000 1.041 215 F HN 0.438 nan 8.300 nan 0.000 0.487 216 R N 0.585 121.143 120.500 0.097 0.000 2.366 216 R HA -0.035 4.304 4.340 -0.001 0.000 0.201 216 R C -0.380 175.893 176.300 -0.045 0.000 1.057 216 R CA -0.003 56.041 56.100 -0.094 0.000 1.086 216 R CB -0.757 29.269 30.300 -0.458 0.000 0.914 216 R HN 0.075 nan 8.270 nan 0.000 0.476 217 L N -0.349 120.872 121.223 -0.003 0.000 2.265 217 L HA 0.277 4.616 4.340 -0.001 0.000 0.288 217 L C 1.003 177.894 176.870 0.035 0.000 1.058 217 L CA 0.905 55.731 54.840 -0.023 0.000 0.809 217 L CB 1.521 43.488 42.059 -0.153 0.000 1.179 217 L HN 0.333 nan 8.230 nan 0.000 0.429 218 G N 3.778 112.612 108.800 0.058 0.000 2.259 218 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 218 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 218 G C 0.337 175.297 174.900 0.100 0.000 1.001 218 G CA -0.006 45.127 45.100 0.055 0.000 0.627 218 G HN 0.545 nan 8.290 nan 0.000 0.501 219 F N 3.101 123.034 119.950 -0.029 0.000 2.629 219 F HA 0.434 4.960 4.527 -0.001 0.000 0.377 219 F C 0.303 176.075 175.800 -0.047 0.000 1.101 219 F CA 0.401 58.384 58.000 -0.029 0.000 1.301 219 F CB 0.582 39.566 39.000 -0.027 0.000 1.062 219 F HN 0.098 nan 8.300 nan 0.000 0.583 220 D N 8.187 128.300 120.400 -0.479 0.000 2.278 220 D HA 0.215 4.854 4.640 -0.001 0.000 0.245 220 D C -1.745 174.073 176.300 -0.803 0.000 1.052 220 D CA -1.660 52.066 54.000 -0.456 0.000 0.834 220 D CB 2.313 42.928 40.800 -0.309 0.000 1.194 220 D HN 0.286 nan 8.370 nan 0.000 0.481 221 P HA -0.085 nan 4.420 nan 0.000 0.223 221 P C 1.313 178.459 177.300 -0.257 0.000 1.151 221 P CA 0.701 63.612 63.100 -0.314 0.000 0.787 221 P CB 0.356 32.019 31.700 -0.061 0.000 0.788 222 V N -3.726 116.044 119.914 -0.240 0.000 3.125 222 V HA 0.038 4.157 4.120 -0.001 0.000 0.249 222 V C 2.111 178.081 176.094 -0.206 0.000 1.113 222 V CA 1.319 63.514 62.300 -0.176 0.000 1.106 222 V CB -1.908 29.843 31.823 -0.120 0.000 0.768 222 V HN -0.027 nan 8.190 nan 0.000 0.468 223 T N 0.901 115.289 114.554 -0.276 0.000 2.896 223 T HA 0.209 4.558 4.350 -0.001 0.000 0.263 223 T C 1.713 176.240 174.700 -0.288 0.000 1.050 223 T CA 1.518 63.458 62.100 -0.267 0.000 1.140 223 T CB -0.471 68.225 68.868 -0.287 0.000 0.877 223 T HN 1.177 nan 8.240 nan 0.000 0.457 224 G N 1.154 109.699 108.800 -0.426 0.000 2.155 224 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 224 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 224 G C -0.053 174.705 174.900 -0.236 0.000 0.983 224 G CA 0.240 45.119 45.100 -0.367 0.000 0.676 224 G HN 0.524 nan 8.290 nan 0.000 0.528 225 L N -0.963 120.071 121.223 -0.316 0.000 2.415 225 L HA 0.581 4.920 4.340 -0.001 0.000 0.256 225 L C 0.335 177.157 176.870 -0.081 0.000 1.010 225 L CA -1.520 53.267 54.840 -0.088 0.000 0.826 225 L CB 2.158 44.156 42.059 -0.102 0.000 1.405 225 L HN -0.123 nan 8.230 nan 0.000 0.410 226 V N 2.326 122.261 119.914 0.036 0.000 2.439 226 V HA 0.029 4.148 4.120 -0.001 0.000 0.271 226 V C 1.174 177.215 176.094 -0.088 0.000 1.040 226 V CA -0.184 62.121 62.300 0.008 0.000 1.002 226 V CB 1.057 32.857 31.823 -0.039 0.000 1.000 226 V HN 0.719 nan 8.190 nan 0.000 0.477 227 M N 6.247 125.790 119.600 -0.095 0.000 2.175 227 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 227 M C -0.331 175.904 176.300 -0.107 0.000 1.063 227 M CA 1.328 56.551 55.300 -0.128 0.000 1.119 227 M CB -1.527 30.995 32.600 -0.129 0.000 1.377 227 M HN 0.499 nan 8.290 nan 0.000 0.415 228 P HA 0.321 nan 4.420 nan 0.000 0.254 228 P C 0.678 177.930 177.300 -0.080 0.000 1.620 228 P CA 0.463 63.523 63.100 -0.066 0.000 1.050 228 P CB -0.220 31.455 31.700 -0.043 0.000 1.539 229 G N -0.575 108.157 108.800 -0.113 0.000 2.205 229 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.269 229 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.269 229 G C 0.017 174.824 174.900 -0.156 0.000 0.977 229 G CA 0.273 45.299 45.100 -0.124 0.000 0.652 229 G HN 0.450 nan 8.290 nan 0.000 0.539 230 V N 0.267 120.076 119.914 -0.175 0.000 2.623 230 V HA 0.495 4.614 4.120 -0.001 0.000 0.304 230 V C -0.191 175.786 176.094 -0.195 0.000 1.054 230 V CA -1.409 60.791 62.300 -0.167 0.000 0.882 230 V CB 1.506 33.289 31.823 -0.067 0.000 1.002 230 V HN 0.264 nan 8.190 nan 0.000 0.424 231 Y N 2.200 122.416 120.300 -0.141 0.000 2.544 231 Y HA 0.085 4.634 4.550 -0.001 0.000 0.330 231 Y C 1.543 177.291 175.900 -0.254 0.000 1.136 231 Y CA -0.038 57.898 58.100 -0.273 0.000 1.417 231 Y CB 0.343 38.461 38.460 -0.569 0.000 1.229 231 Y HN 0.597 nan 8.280 nan 0.000 0.532 232 T N 3.463 117.982 114.554 -0.059 0.000 2.758 232 T HA -0.123 4.226 4.350 -0.001 0.000 0.249 232 T C 0.565 175.215 174.700 -0.083 0.000 1.011 232 T CA -0.056 62.002 62.100 -0.069 0.000 1.301 232 T CB -0.704 68.122 68.868 -0.070 0.000 0.992 232 T HN 0.457 nan 8.240 nan 0.000 0.549 233 N N 3.323 121.993 118.700 -0.050 0.000 3.117 233 N HA 0.077 4.816 4.740 -0.001 0.000 0.323 233 N C -0.164 175.340 175.510 -0.011 0.000 1.245 233 N CA 0.038 53.065 53.050 -0.038 0.000 1.191 233 N CB 0.019 38.495 38.487 -0.019 0.000 1.451 233 N HN 0.611 nan 8.380 nan 0.000 0.555 234 E N -0.158 120.055 120.200 0.021 0.000 2.218 234 E HA 0.571 4.920 4.350 -0.001 0.000 0.263 234 E C -0.971 175.731 176.600 0.170 0.000 0.879 234 E CA -0.877 55.573 56.400 0.082 0.000 0.762 234 E CB 1.098 30.894 29.700 0.160 0.000 1.166 234 E HN 0.289 nan 8.360 nan 0.000 0.415 235 A N 3.886 126.726 122.820 0.034 0.000 2.511 235 A HA 0.261 4.580 4.320 -0.001 0.000 0.242 235 A C -0.502 177.051 177.584 -0.052 0.000 1.069 235 A CA 0.215 52.242 52.037 -0.017 0.000 0.763 235 A CB -0.049 18.869 19.000 -0.135 0.000 1.001 235 A HN 0.659 nan 8.150 nan 0.000 0.498 236 F N 2.470 122.240 119.950 -0.301 0.000 2.881 236 F HA 0.278 4.804 4.527 -0.001 0.000 0.343 236 F C 1.116 176.761 175.800 -0.258 0.000 1.233 236 F CA 0.185 57.989 58.000 -0.326 0.000 1.262 236 F CB -0.350 38.433 39.000 -0.361 0.000 0.980 236 F HN 0.897 nan 8.300 nan 0.000 0.506 237 H N -1.706 117.310 119.070 -0.090 0.000 1.562 237 H HA -0.190 4.365 4.556 -0.001 0.000 0.090 237 H C -2.021 173.279 175.328 -0.048 0.000 0.613 237 H CA 1.366 57.368 56.048 -0.076 0.000 1.889 237 H CB -2.338 27.378 29.762 -0.075 0.000 2.240 237 H HN 0.014 nan 8.280 nan 0.000 0.959 238 P HA 0.160 nan 4.420 nan 0.000 0.279 238 P C -0.934 176.453 177.300 0.145 0.000 1.318 238 P CA 0.105 63.297 63.100 0.154 0.000 0.819 238 P CB -0.022 31.836 31.700 0.264 0.000 0.927 239 D N 3.674 124.138 120.400 0.106 0.000 2.586 239 D HA -0.049 4.590 4.640 -0.001 0.000 0.234 239 D C 0.677 177.118 176.300 0.236 0.000 1.132 239 D CA 0.447 54.512 54.000 0.107 0.000 0.860 239 D CB -0.137 40.700 40.800 0.063 0.000 1.159 239 D HN 0.275 nan 8.370 nan 0.000 0.490 240 I N 1.167 121.857 120.570 0.200 0.000 3.138 240 I HA 0.156 4.325 4.170 -0.001 0.000 0.288 240 I C 0.561 176.864 176.117 0.310 0.000 1.148 240 I CA -0.533 60.934 61.300 0.279 0.000 1.315 240 I CB 0.375 38.416 38.000 0.068 0.000 1.426 240 I HN 0.243 nan 8.210 nan 0.000 0.615 241 I N 4.148 124.931 120.570 0.356 0.000 2.389 241 I HA 0.378 4.547 4.170 -0.001 0.000 0.288 241 I C -0.778 175.383 176.117 0.074 0.000 0.999 241 I CA -0.488 60.956 61.300 0.239 0.000 1.129 241 I CB 1.116 39.313 38.000 0.328 0.000 1.288 241 I HN 0.319 nan 8.210 nan 0.000 0.444 242 L N 7.597 128.770 121.223 -0.083 0.000 2.307 242 L HA 0.686 5.025 4.340 -0.001 0.000 0.284 242 L C -0.711 176.117 176.870 -0.070 0.000 1.023 242 L CA -0.591 54.175 54.840 -0.123 0.000 0.810 242 L CB 1.358 43.256 42.059 -0.268 0.000 1.231 242 L HN 0.451 nan 8.230 nan 0.000 0.423 243 L N 3.863 125.076 121.223 -0.016 0.000 2.513 243 L HA 0.665 5.004 4.340 -0.001 0.000 0.261 243 L C -2.891 173.748 176.870 -0.385 0.000 0.945 243 L CA -1.497 53.258 54.840 -0.142 0.000 0.848 243 L CB 2.593 44.566 42.059 -0.145 0.000 1.334 243 L HN 0.301 nan 8.230 nan 0.000 0.407 244 P HA 0.337 nan 4.420 nan 0.000 0.308 244 P C 0.522 177.189 177.300 -1.054 0.000 1.497 244 P CA -0.254 62.098 63.100 -1.247 0.000 1.101 244 P CB 2.136 33.355 31.700 -0.801 0.000 1.095 245 G N 2.415 110.367 108.800 -1.413 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 0.453 174.880 174.900 -0.789 0.000 0.995 245 G CA 0.749 45.511 45.100 -0.565 0.000 0.622 245 G HN 0.802 nan 8.290 nan 0.000 0.538 246 C N -1.959 116.889 119.300 -0.753 0.000 3.462 246 C HA 1.111 5.570 4.460 -0.001 0.000 0.298 246 C C 1.030 175.749 174.990 -0.451 0.000 3.205 246 C CA 0.020 58.601 59.018 -0.729 0.000 1.845 246 C CB 1.325 28.637 27.740 -0.714 0.000 3.397 246 C HN 2.166 nan 8.230 nan 0.000 0.473 247 G N -1.105 107.454 108.800 -0.401 0.000 2.322 247 G HA2 0.606 4.565 3.960 -0.001 0.000 0.295 247 G HA3 0.606 4.565 3.960 -0.001 0.000 0.295 247 G C -1.177 173.723 174.900 0.000 0.000 1.369 247 G CA 0.182 45.187 45.100 -0.159 0.000 0.821 247 G HN 1.961 nan 8.290 nan 0.000 0.536 248 V N -2.449 117.546 119.914 0.135 0.000 3.234 248 V HA 0.941 5.061 4.120 -0.001 0.000 0.317 248 V C -0.806 175.335 176.094 0.078 0.000 1.147 248 V CA -0.676 61.719 62.300 0.158 0.000 1.037 248 V CB 2.176 34.088 31.823 0.148 0.000 1.148 248 V HN 0.994 nan 8.190 nan 0.000 0.455 249 D N -0.207 120.048 120.400 -0.243 0.000 2.548 249 D HA 0.293 4.932 4.640 -0.001 0.000 0.214 249 D C -1.568 174.432 176.300 -0.500 0.000 1.345 249 D CA -0.248 53.584 54.000 -0.280 0.000 0.945 249 D CB 1.580 42.231 40.800 -0.247 0.000 1.499 249 D HN 0.485 nan 8.370 nan 0.000 0.579 250 F N 2.286 122.305 119.950 0.115 0.000 2.850 250 F HA 0.182 4.708 4.527 -0.001 0.000 0.306 250 F C 2.138 178.028 175.800 0.149 0.000 1.162 250 F CA -0.314 57.788 58.000 0.170 0.000 1.327 250 F CB 1.005 40.124 39.000 0.197 0.000 0.953 250 F HN 0.257 nan 8.300 nan 0.000 0.507 251 T N -1.072 113.544 114.554 0.102 0.000 2.929 251 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 251 T C 0.790 175.401 174.700 -0.148 0.000 1.085 251 T CA 1.471 63.547 62.100 -0.039 0.000 1.125 251 T CB -0.301 68.460 68.868 -0.177 0.000 0.874 251 T HN 0.339 nan 8.240 nan 0.000 0.494 252 H N -0.062 118.984 119.070 -0.039 0.000 2.716 252 H HA 0.521 5.076 4.556 -0.001 0.000 0.230 252 H C -0.589 174.671 175.328 -0.114 0.000 1.401 252 H CA -0.221 55.734 56.048 -0.155 0.000 1.168 252 H CB 0.475 30.047 29.762 -0.318 0.000 1.935 252 H HN 0.109 nan 8.280 nan 0.000 0.538 253 S N 0.123 115.932 115.700 0.183 0.000 2.556 253 S HA 0.406 4.875 4.470 -0.001 0.000 0.271 253 S C 0.499 175.229 174.600 0.217 0.000 1.135 253 S CA -0.654 57.685 58.200 0.231 0.000 0.858 253 S CB 2.057 65.486 63.200 0.381 0.000 1.114 253 S HN 0.478 nan 8.310 nan 0.000 0.468 254 R N 2.132 122.728 120.500 0.161 0.000 2.362 254 R HA 0.369 4.708 4.340 -0.001 0.000 0.227 254 R C 1.374 177.673 176.300 -0.002 0.000 0.905 254 R CA 0.067 56.210 56.100 0.073 0.000 1.067 254 R CB -0.083 30.251 30.300 0.057 0.000 1.078 254 R HN 0.630 nan 8.270 nan 0.000 0.516 255 L N 0.524 121.762 121.223 0.024 0.000 2.265 255 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 255 L C 2.344 178.971 176.870 -0.406 0.000 1.117 255 L CA 1.348 56.113 54.840 -0.125 0.000 0.782 255 L CB -0.336 41.694 42.059 -0.048 0.000 0.914 255 L HN 0.260 nan 8.230 nan 0.000 0.441 256 S N -0.461 114.940 115.700 -0.498 0.000 2.442 256 S HA -0.191 4.279 4.470 -0.001 0.000 0.236 256 S C 1.538 175.930 174.600 -0.347 0.000 1.007 256 S CA 1.358 59.150 58.200 -0.679 0.000 0.965 256 S CB -0.450 62.590 63.200 -0.267 0.000 0.773 256 S HN 0.542 nan 8.310 nan 0.000 0.504 257 N N 1.015 119.578 118.700 -0.228 0.000 2.250 257 N HA 0.004 4.743 4.740 -0.001 0.000 0.181 257 N C 1.772 177.180 175.510 -0.171 0.000 1.017 257 N CA 0.950 53.897 53.050 -0.171 0.000 0.866 257 N CB -0.280 38.134 38.487 -0.121 0.000 0.985 257 N HN 0.280 nan 8.380 nan 0.000 0.429 258 L N 2.208 123.317 121.223 -0.189 0.000 2.042 258 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 258 L C 1.924 178.679 176.870 -0.191 0.000 1.076 258 L CA 1.475 56.213 54.840 -0.171 0.000 0.749 258 L CB -0.930 41.024 42.059 -0.175 0.000 0.893 258 L HN 0.182 nan 8.230 nan 0.000 0.432 259 L N -0.314 120.741 121.223 -0.280 0.000 2.291 259 L HA 0.055 4.394 4.340 -0.001 0.000 0.214 259 L C 1.511 178.292 176.870 -0.148 0.000 1.120 259 L CA 0.730 55.420 54.840 -0.250 0.000 0.799 259 L CB -0.939 40.882 42.059 -0.398 0.000 0.925 259 L HN 0.525 nan 8.230 nan 0.000 0.446 260 G N 1.429 110.131 108.800 -0.164 0.000 2.212 260 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.255 260 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.255 260 G C -0.126 174.701 174.900 -0.122 0.000 1.062 260 G CA -0.023 45.014 45.100 -0.106 0.000 0.815 260 G HN 0.347 nan 8.290 nan 0.000 0.497 261 I N -0.437 119.990 120.570 -0.238 0.000 2.436 261 I HA 0.712 4.881 4.170 -0.001 0.000 0.289 261 I C 0.202 176.254 176.117 -0.109 0.000 1.010 261 I CA -1.023 60.066 61.300 -0.352 0.000 1.098 261 I CB 2.081 39.634 38.000 -0.746 0.000 1.266 261 I HN 0.129 nan 8.210 nan 0.000 0.434 262 R N 5.163 125.612 120.500 -0.085 0.000 2.651 262 R HA 0.382 4.721 4.340 -0.001 0.000 0.278 262 R C -1.152 175.013 176.300 -0.225 0.000 1.010 262 R CA -0.883 55.094 56.100 -0.205 0.000 0.896 262 R CB 2.362 32.533 30.300 -0.215 0.000 1.211 262 R HN 0.620 nan 8.270 nan 0.000 0.456 263 K N 2.687 122.756 120.400 -0.552 0.000 2.484 263 K HA -0.039 4.280 4.320 -0.001 0.000 0.280 263 K C 1.134 177.556 176.600 -0.297 0.000 1.013 263 K CA 0.350 56.383 56.287 -0.424 0.000 1.029 263 K CB 0.690 32.852 32.500 -0.563 0.000 0.902 263 K HN 0.474 nan 8.250 nan 0.000 0.481 264 R N 1.928 122.290 120.500 -0.231 0.000 2.189 264 R HA -0.145 4.194 4.340 -0.001 0.000 0.223 264 R C 0.160 176.342 176.300 -0.197 0.000 1.092 264 R CA 1.316 57.316 56.100 -0.167 0.000 0.989 264 R CB 0.222 30.466 30.300 -0.093 0.000 0.876 264 R HN 0.566 nan 8.270 nan 0.000 0.457 265 Q N -0.382 119.268 119.800 -0.250 0.000 2.607 265 Q HA 0.287 4.627 4.340 -0.001 0.000 0.247 265 Q C -2.325 173.522 176.000 -0.255 0.000 1.033 265 Q CA -1.734 53.939 55.803 -0.216 0.000 0.769 265 Q CB 1.743 30.382 28.738 -0.165 0.000 1.169 265 Q HN -0.033 nan 8.270 nan 0.000 0.508 266 P HA 0.064 nan 4.420 nan 0.000 0.257 266 P C -0.225 176.851 177.300 -0.374 0.000 1.325 266 P CA 0.103 62.950 63.100 -0.421 0.000 0.850 266 P CB 0.048 31.443 31.700 -0.508 0.000 1.324 267 F N -0.187 119.694 119.950 -0.114 0.000 2.754 267 F HA 0.147 4.673 4.527 -0.001 0.000 0.297 267 F C 1.498 177.254 175.800 -0.074 0.000 1.122 267 F CA -0.380 57.571 58.000 -0.081 0.000 1.400 267 F CB 0.147 39.110 39.000 -0.061 0.000 1.117 267 F HN -0.089 nan 8.300 nan 0.000 0.587 268 Q N 2.619 122.455 119.800 0.060 0.000 2.359 268 Q HA -0.040 4.299 4.340 -0.001 0.000 0.249 268 Q C 0.231 176.232 176.000 0.003 0.000 1.181 268 Q CA -0.080 55.733 55.803 0.016 0.000 0.897 268 Q CB 0.049 28.768 28.738 -0.033 0.000 1.424 268 Q HN 0.266 nan 8.270 nan 0.000 0.478 269 E N 3.637 123.848 120.200 0.018 0.000 2.498 269 E HA 0.170 4.519 4.350 -0.001 0.000 0.252 269 E C -0.547 176.045 176.600 -0.014 0.000 1.025 269 E CA 0.745 57.141 56.400 -0.006 0.000 0.938 269 E CB -0.175 29.521 29.700 -0.007 0.000 0.947 269 E HN 0.853 nan 8.360 nan 0.000 0.478 270 G N 4.770 113.562 108.800 -0.013 0.000 2.491 270 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.508 270 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.508 270 G C -1.247 173.765 174.900 0.187 0.000 1.143 270 G CA -0.568 44.550 45.100 0.030 0.000 1.277 270 G HN 0.422 nan 8.290 nan 0.000 0.599 271 F N 4.701 124.666 119.950 0.026 0.000 2.291 271 F HA 0.710 5.236 4.527 -0.001 0.000 0.368 271 F C 0.567 176.433 175.800 0.110 0.000 1.085 271 F CA -1.563 56.504 58.000 0.111 0.000 1.165 271 F CB 0.599 39.667 39.000 0.114 0.000 1.429 271 F HN 0.600 nan 8.300 nan 0.000 0.503 272 R N 7.280 127.908 120.500 0.214 0.000 2.513 272 R HA 0.720 5.059 4.340 -0.001 0.000 0.301 272 R C -1.715 174.559 176.300 -0.043 0.000 0.968 272 R CA -0.828 55.273 56.100 0.002 0.000 0.872 272 R CB 1.482 31.763 30.300 -0.031 0.000 1.177 272 R HN 0.595 nan 8.270 nan 0.000 0.444 273 I N -0.060 120.445 120.570 -0.109 0.000 2.433 273 I HA 0.572 4.741 4.170 -0.001 0.000 0.292 273 I C -0.743 175.368 176.117 -0.010 0.000 1.001 273 I CA -0.746 60.489 61.300 -0.110 0.000 1.119 273 I CB 2.253 40.150 38.000 -0.171 0.000 1.289 273 I HN 0.609 nan 8.210 nan 0.000 0.438 274 T N 2.559 117.095 114.554 -0.030 0.000 2.907 274 T HA 0.291 4.640 4.350 -0.001 0.000 0.290 274 T C 0.342 175.065 174.700 0.038 0.000 1.066 274 T CA -0.245 61.855 62.100 0.000 0.000 1.012 274 T CB 1.275 70.148 68.868 0.008 0.000 1.184 274 T HN 0.595 nan 8.240 nan 0.000 0.522 275 Y N 1.484 121.709 120.300 -0.124 0.000 2.207 275 Y HA -0.123 4.427 4.550 -0.001 0.000 0.287 275 Y C 1.872 177.713 175.900 -0.099 0.000 1.156 275 Y CA 2.173 60.204 58.100 -0.114 0.000 1.182 275 Y CB -0.271 38.103 38.460 -0.144 0.000 0.979 275 Y HN 0.675 nan 8.280 nan 0.000 0.521 276 D N -0.170 120.232 120.400 0.003 0.000 2.178 276 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 276 D C 1.663 177.878 176.300 -0.142 0.000 0.980 276 D CA 1.563 55.493 54.000 -0.116 0.000 0.842 276 D CB -0.191 40.566 40.800 -0.072 0.000 0.948 276 D HN 0.471 nan 8.370 nan 0.000 0.472 277 D N -0.510 119.811 120.400 -0.131 0.000 2.249 277 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 277 D C 1.456 177.704 176.300 -0.087 0.000 0.962 277 D CA 0.187 54.077 54.000 -0.182 0.000 0.860 277 D CB 0.267 40.878 40.800 -0.316 0.000 0.955 277 D HN 0.165 nan 8.370 nan 0.000 0.505 278 L N 1.458 122.659 121.223 -0.037 0.000 2.645 278 L HA 0.035 4.374 4.340 -0.001 0.000 0.235 278 L C 0.888 177.719 176.870 -0.066 0.000 1.150 278 L CA 0.226 55.076 54.840 0.018 0.000 0.911 278 L CB -0.608 41.501 42.059 0.083 0.000 1.077 278 L HN -0.022 nan 8.230 nan 0.000 0.438 279 E N 0.046 120.173 120.200 -0.122 0.000 2.558 279 E HA 0.192 4.541 4.350 -0.001 0.000 0.255 279 E C 1.167 177.687 176.600 -0.132 0.000 0.968 279 E CA 0.861 57.163 56.400 -0.164 0.000 0.939 279 E CB 0.169 29.773 29.700 -0.159 0.000 0.921 279 E HN 0.337 nan 8.360 nan 0.000 0.477 280 G N 2.807 111.503 108.800 -0.174 0.000 2.253 280 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.209 280 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.209 280 G C 0.732 175.509 174.900 -0.205 0.000 0.997 280 G CA 0.206 45.204 45.100 -0.169 0.000 0.640 280 G HN 0.826 nan 8.290 nan 0.000 0.496 281 G N 0.565 109.251 108.800 -0.189 0.000 2.662 281 G HA2 0.213 4.172 3.960 -0.001 0.000 0.215 281 G HA3 0.213 4.172 3.960 -0.001 0.000 0.215 281 G C 0.684 175.437 174.900 -0.244 0.000 1.310 281 G CA 1.078 46.071 45.100 -0.178 0.000 0.849 281 G HN 1.213 nan 8.290 nan 0.000 0.568 282 N N 0.632 119.202 118.700 -0.216 0.000 2.608 282 N HA -0.148 4.592 4.740 -0.001 0.000 0.273 282 N C 0.500 175.902 175.510 -0.179 0.000 1.133 282 N CA 0.833 53.739 53.050 -0.239 0.000 0.726 282 N CB -1.403 36.803 38.487 -0.469 0.000 0.890 282 N HN 0.774 nan 8.380 nan 0.000 0.548 283 I N -0.600 119.925 120.570 -0.075 0.000 3.015 283 I HA 0.043 4.213 4.170 -0.001 0.000 0.309 283 I C -1.556 174.712 176.117 0.252 0.000 1.229 283 I CA -0.793 60.530 61.300 0.038 0.000 1.430 283 I CB 0.171 38.112 38.000 -0.099 0.000 1.347 283 I HN 0.150 nan 8.210 nan 0.000 0.544 284 P HA 0.079 nan 4.420 nan 0.000 0.269 284 P C -0.196 177.420 177.300 0.527 0.000 1.217 284 P CA -0.178 63.254 63.100 0.555 0.000 0.783 284 P CB 0.641 32.681 31.700 0.566 0.000 0.898 285 A N 2.610 125.681 122.820 0.419 0.000 2.366 285 A HA 0.264 4.583 4.320 -0.001 0.000 0.249 285 A C 1.162 178.868 177.584 0.202 0.000 1.084 285 A CA -0.455 51.783 52.037 0.334 0.000 0.794 285 A CB -0.440 18.709 19.000 0.248 0.000 1.034 285 A HN 0.555 nan 8.150 nan 0.000 0.491 286 L N -0.419 120.879 121.223 0.126 0.000 2.483 286 L HA 0.391 4.730 4.340 -0.001 0.000 0.159 286 L C 0.074 176.917 176.870 -0.044 0.000 1.273 286 L CA 0.231 55.027 54.840 -0.073 0.000 2.526 286 L CB -0.121 41.881 42.059 -0.095 0.000 2.598 286 L HN 0.690 nan 8.230 nan 0.000 0.766 287 L N -0.401 120.784 121.223 -0.063 0.000 2.847 287 L HA 0.207 4.546 4.340 -0.001 0.000 0.261 287 L C -1.378 175.455 176.870 -0.062 0.000 0.926 287 L CA -0.566 54.230 54.840 -0.073 0.000 1.010 287 L CB 1.458 43.447 42.059 -0.117 0.000 1.538 287 L HN 0.243 nan 8.230 nan 0.000 0.465 288 D N 3.545 123.916 120.400 -0.049 0.000 2.383 288 D HA 0.081 4.720 4.640 -0.001 0.000 0.275 288 D C 1.314 177.608 176.300 -0.011 0.000 1.344 288 D CA 0.355 54.335 54.000 -0.033 0.000 0.984 288 D CB 1.119 41.903 40.800 -0.027 0.000 1.104 288 D HN 0.383 nan 8.370 nan 0.000 0.524 289 V N 3.545 123.453 119.914 -0.010 0.000 2.231 289 V HA -0.321 3.798 4.120 -0.001 0.000 0.250 289 V C 1.733 177.857 176.094 0.051 0.000 1.058 289 V CA 2.173 64.482 62.300 0.014 0.000 1.022 289 V CB -0.661 31.165 31.823 0.004 0.000 0.640 289 V HN 0.468 nan 8.190 nan 0.000 0.445 290 D N 0.831 121.249 120.400 0.029 0.000 2.224 290 D HA 0.109 4.748 4.640 -0.001 0.000 0.205 290 D C 1.583 177.906 176.300 0.038 0.000 0.965 290 D CA 1.117 55.134 54.000 0.028 0.000 0.852 290 D CB -0.284 40.521 40.800 0.009 0.000 0.947 290 D HN 0.517 nan 8.370 nan 0.000 0.494 291 A N -0.950 121.897 122.820 0.043 0.000 2.648 291 A HA 0.213 4.532 4.320 -0.001 0.000 0.269 291 A C 0.345 178.007 177.584 0.130 0.000 1.392 291 A CA -0.008 52.061 52.037 0.053 0.000 1.019 291 A CB -0.586 18.429 19.000 0.025 0.000 1.009 291 A HN 0.437 nan 8.150 nan 0.000 0.565 292 Y N -2.502 117.782 120.300 -0.028 0.000 3.032 292 Y HA 0.063 4.613 4.550 -0.001 0.000 0.232 292 Y C 1.787 177.672 175.900 -0.024 0.000 1.107 292 Y CA 0.717 58.800 58.100 -0.028 0.000 1.355 292 Y CB -0.070 38.371 38.460 -0.033 0.000 1.413 292 Y HN 0.234 nan 8.280 nan 0.000 0.447 293 Q N 0.754 120.643 119.800 0.149 0.000 2.083 293 Q HA 0.007 4.347 4.340 -0.001 0.000 0.198 293 Q C 1.830 177.811 176.000 -0.032 0.000 0.969 293 Q CA 1.518 57.341 55.803 0.033 0.000 0.838 293 Q CB 0.167 28.967 28.738 0.103 0.000 0.900 293 Q HN 0.583 nan 8.270 nan 0.000 0.436 294 A N -0.242 122.573 122.820 -0.008 0.000 2.081 294 A HA 0.041 4.360 4.320 -0.001 0.000 0.214 294 A C 1.687 179.249 177.584 -0.036 0.000 1.158 294 A CA 0.678 52.702 52.037 -0.021 0.000 0.724 294 A CB 0.015 19.011 19.000 -0.007 0.000 0.826 294 A HN 0.300 nan 8.150 nan 0.000 0.463 295 S N -1.114 114.563 115.700 -0.039 0.000 2.232 295 S HA 0.541 5.010 4.470 -0.001 0.000 0.240 295 S C 0.711 175.242 174.600 -0.116 0.000 1.224 295 S CA 0.260 58.428 58.200 -0.055 0.000 1.019 295 S CB -0.218 62.967 63.200 -0.025 0.000 1.039 295 S HN 1.231 nan 8.310 nan 0.000 0.439 313 K N 0.916 121.326 120.400 0.016 0.000 2.345 313 K HA 0.719 5.039 4.320 -0.001 0.000 0.255 313 K C -2.010 174.638 176.600 0.080 0.000 0.934 313 K CA -1.140 55.182 56.287 0.060 0.000 0.801 313 K CB 1.888 34.455 32.500 0.111 0.000 1.137 313 K HN -0.151 nan 8.250 nan 0.000 0.424 314 P HA 0.042 nan 4.420 nan 0.000 0.266 314 P C 0.909 178.267 177.300 0.097 0.000 1.561 314 P CA -0.232 62.922 63.100 0.090 0.000 1.089 314 P CB 0.071 31.815 31.700 0.074 0.000 1.534 315 V N 0.307 120.288 119.914 0.111 0.000 2.252 315 V HA -0.304 3.815 4.120 -0.001 0.000 0.255 315 V C 2.077 178.119 176.094 -0.087 0.000 1.071 315 V CA 2.249 64.519 62.300 -0.049 0.000 1.050 315 V CB -2.106 29.652 31.823 -0.108 0.000 0.654 315 V HN 0.334 nan 8.190 nan 0.000 0.448 316 I N -0.622 119.915 120.570 -0.055 0.000 3.518 316 I HA 0.254 4.423 4.170 -0.001 0.000 0.305 316 I C 0.696 176.784 176.117 -0.048 0.000 1.204 316 I CA 0.307 61.568 61.300 -0.064 0.000 1.211 316 I CB -0.670 37.294 38.000 -0.059 0.000 1.018 316 I HN 0.173 nan 8.210 nan 0.000 0.500 317 K N 2.909 123.283 120.400 -0.044 0.000 2.334 317 K HA 0.557 4.876 4.320 -0.001 0.000 0.265 317 K C -2.675 173.901 176.600 -0.039 0.000 1.039 317 K CA -2.276 53.992 56.287 -0.032 0.000 0.920 317 K CB 1.001 33.492 32.500 -0.017 0.000 1.160 317 K HN 0.037 nan 8.250 nan 0.000 0.451 318 P HA 0.023 nan 4.420 nan 0.000 0.272 318 P C -0.712 176.567 177.300 -0.035 0.000 1.223 318 P CA -0.463 62.630 63.100 -0.012 0.000 0.784 318 P CB 0.572 32.283 31.700 0.020 0.000 0.923 319 L N 2.242 123.439 121.223 -0.043 0.000 2.391 319 L HA 0.064 4.404 4.340 -0.001 0.000 0.249 319 L C 1.727 178.420 176.870 -0.295 0.000 1.308 319 L CA 0.383 55.140 54.840 -0.138 0.000 1.209 319 L CB -1.224 40.766 42.059 -0.115 0.000 1.401 319 L HN 0.417 nan 8.230 nan 0.000 0.416 320 T N 0.877 115.322 114.554 -0.181 0.000 2.684 320 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 320 T C 0.803 175.334 174.700 -0.283 0.000 1.032 320 T CA 2.118 64.119 62.100 -0.165 0.000 1.155 320 T CB 0.044 68.864 68.868 -0.079 0.000 0.857 320 T HN 0.711 nan 8.240 nan 0.000 0.457 321 E N -0.601 119.393 120.200 -0.343 0.000 2.428 321 E HA 0.537 4.886 4.350 -0.001 0.000 0.259 321 E C -1.223 175.127 176.600 -0.417 0.000 0.930 321 E CA -0.976 55.233 56.400 -0.317 0.000 0.823 321 E CB 1.276 30.892 29.700 -0.140 0.000 1.403 321 E HN 0.106 nan 8.360 nan 0.000 0.415 322 D N -0.379 119.903 120.400 -0.196 0.000 2.859 322 D HA 0.109 4.748 4.640 -0.001 0.000 0.223 322 D C 0.484 176.780 176.300 -0.005 0.000 1.218 322 D CA -0.124 53.828 54.000 -0.080 0.000 0.850 322 D CB 2.099 42.955 40.800 0.093 0.000 1.656 322 D HN 0.422 nan 8.370 nan 0.000 0.484 323 S N 2.857 118.559 115.700 0.004 0.000 2.396 323 S HA -0.318 4.151 4.470 -0.001 0.000 0.476 323 S C 0.754 175.365 174.600 0.019 0.000 1.048 323 S CA 1.950 60.159 58.200 0.016 0.000 2.784 323 S CB -0.484 62.735 63.200 0.031 0.000 2.036 323 S HN 0.623 nan 8.310 nan 0.000 0.520 324 K N 1.680 122.102 120.400 0.037 0.000 3.226 324 K HA 0.232 4.552 4.320 -0.001 0.000 0.268 324 K C -0.127 176.497 176.600 0.040 0.000 1.217 324 K CA -0.064 56.247 56.287 0.040 0.000 1.242 324 K CB -0.140 32.392 32.500 0.053 0.000 1.389 324 K HN 0.526 nan 8.250 nan 0.000 0.406 325 K N 1.832 122.244 120.400 0.020 0.000 4.405 325 K HA -0.220 4.099 4.320 -0.001 0.000 0.287 325 K C -0.971 175.641 176.600 0.021 0.000 0.905 325 K CA 0.728 57.020 56.287 0.008 0.000 0.867 325 K CB -0.709 31.794 32.500 0.006 0.000 1.652 325 K HN 0.462 nan 8.250 nan 0.000 0.435 326 R N 0.603 121.118 120.500 0.025 0.000 2.388 326 R HA 0.237 4.576 4.340 -0.001 0.000 0.314 326 R C -0.036 176.307 176.300 0.072 0.000 0.959 326 R CA -0.720 55.416 56.100 0.060 0.000 0.851 326 R CB 1.482 31.837 30.300 0.091 0.000 1.168 326 R HN 0.284 nan 8.270 nan 0.000 0.472 327 S N 1.835 117.575 115.700 0.066 0.000 2.568 327 S HA 0.035 4.504 4.470 -0.001 0.000 0.282 327 S C 0.343 175.107 174.600 0.273 0.000 1.338 327 S CA -0.366 57.878 58.200 0.073 0.000 1.045 327 S CB 0.413 63.642 63.200 0.049 0.000 0.873 327 S HN 0.708 nan 8.310 nan 0.000 0.516 328 Y N 1.126 121.477 120.300 0.085 0.000 2.468 328 Y HA 0.142 4.691 4.550 -0.001 0.000 0.268 328 Y C 0.517 176.495 175.900 0.131 0.000 1.177 328 Y CA -0.756 57.435 58.100 0.152 0.000 1.265 328 Y CB -0.117 38.435 38.460 0.154 0.000 1.103 328 Y HN 0.758 nan 8.280 nan 0.000 0.522 329 N N 1.140 119.963 118.700 0.206 0.000 2.714 329 N HA -0.217 4.522 4.740 -0.001 0.000 0.252 329 N C -0.748 174.824 175.510 0.104 0.000 1.014 329 N CA 0.519 53.617 53.050 0.080 0.000 0.735 329 N CB -1.803 36.651 38.487 -0.055 0.000 0.924 329 N HN 0.399 nan 8.380 nan 0.000 0.540 330 L N 0.631 121.939 121.223 0.141 0.000 2.456 330 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 330 L C 2.458 179.390 176.870 0.104 0.000 1.189 330 L CA -0.581 54.347 54.840 0.147 0.000 0.846 330 L CB 0.283 42.424 42.059 0.136 0.000 1.111 330 L HN 0.077 nan 8.230 nan 0.000 0.475 331 I N -0.055 120.587 120.570 0.121 0.000 2.113 331 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 331 I C 1.194 177.352 176.117 0.067 0.000 1.064 331 I CA 1.682 63.041 61.300 0.098 0.000 1.320 331 I CB -0.518 37.559 38.000 0.129 0.000 1.028 331 I HN 0.691 nan 8.210 nan 0.000 0.406 332 S N -1.260 114.477 115.700 0.062 0.000 2.705 332 S HA 0.351 4.820 4.470 -0.001 0.000 0.280 332 S C 0.709 175.329 174.600 0.033 0.000 1.174 332 S CA -0.683 57.540 58.200 0.039 0.000 0.823 332 S CB 1.582 64.800 63.200 0.031 0.000 1.162 332 S HN 0.129 nan 8.310 nan 0.000 0.487 333 N N 1.181 119.892 118.700 0.019 0.000 2.309 333 N HA -0.093 4.646 4.740 -0.001 0.000 0.182 333 N C 0.389 175.900 175.510 0.001 0.000 1.018 333 N CA 1.044 54.099 53.050 0.010 0.000 0.876 333 N CB -0.166 38.323 38.487 0.002 0.000 0.972 333 N HN 0.481 nan 8.380 nan 0.000 0.434 334 D N 0.548 120.948 120.400 0.000 0.000 2.117 334 D HA -0.068 4.571 4.640 -0.001 0.000 0.198 334 D C 0.910 177.195 176.300 -0.026 0.000 0.982 334 D CA 0.574 54.566 54.000 -0.013 0.000 0.828 334 D CB -0.407 40.388 40.800 -0.009 0.000 0.967 334 D HN -0.011 nan 8.370 nan 0.000 0.464 335 S N -0.058 115.639 115.700 -0.005 0.000 2.549 335 S HA 0.077 4.546 4.470 -0.001 0.000 0.286 335 S C 1.291 175.865 174.600 -0.043 0.000 1.314 335 S CA 0.091 58.282 58.200 -0.014 0.000 1.062 335 S CB 0.753 63.997 63.200 0.073 0.000 0.865 335 S HN 0.299 nan 8.310 nan 0.000 0.498 336 T N 2.753 117.198 114.554 -0.181 0.000 3.122 336 T HA 0.341 4.690 4.350 -0.001 0.000 0.250 336 T C 0.093 174.749 174.700 -0.072 0.000 1.067 336 T CA -0.265 61.722 62.100 -0.189 0.000 0.966 336 T CB -0.544 68.139 68.868 -0.308 0.000 1.002 336 T HN 0.461 nan 8.240 nan 0.000 0.542 337 F N 1.673 121.697 119.950 0.122 0.000 2.556 337 F HA 0.600 5.126 4.527 -0.001 0.000 0.327 337 F C 0.889 176.775 175.800 0.143 0.000 1.059 337 F CA -1.477 56.606 58.000 0.138 0.000 0.953 337 F CB 1.819 40.877 39.000 0.098 0.000 1.227 337 F HN -0.018 nan 8.300 nan 0.000 0.478 338 T N -1.956 112.825 114.554 0.379 0.000 2.944 338 T HA 0.219 4.568 4.350 -0.001 0.000 0.284 338 T C 0.263 175.082 174.700 0.198 0.000 1.010 338 T CA -0.693 61.576 62.100 0.282 0.000 1.025 338 T CB 1.636 70.696 68.868 0.320 0.000 1.079 338 T HN 0.698 nan 8.240 nan 0.000 0.516 339 Q N -0.211 119.665 119.800 0.127 0.000 2.482 339 Q HA 0.067 4.407 4.340 -0.001 0.000 0.209 339 Q C -0.529 175.496 176.000 0.042 0.000 0.961 339 Q CA 0.310 56.164 55.803 0.085 0.000 0.945 339 Q CB -0.106 28.652 28.738 0.034 0.000 1.012 339 Q HN 0.668 nan 8.270 nan 0.000 0.515 340 Y N 0.819 121.138 120.300 0.032 0.000 2.436 340 Y HA 0.132 4.681 4.550 -0.001 0.000 0.336 340 Y C 0.477 176.334 175.900 -0.072 0.000 1.049 340 Y CA -0.257 57.804 58.100 -0.064 0.000 1.294 340 Y CB 0.503 38.876 38.460 -0.146 0.000 1.179 340 Y HN -0.101 nan 8.280 nan 0.000 0.520 341 R N 1.819 122.395 120.500 0.127 0.000 2.532 341 R HA 0.455 4.794 4.340 -0.001 0.000 0.295 341 R C -0.976 175.293 176.300 -0.053 0.000 0.968 341 R CA -0.470 55.659 56.100 0.049 0.000 0.916 341 R CB 1.505 31.917 30.300 0.187 0.000 1.124 341 R HN 0.554 nan 8.270 nan 0.000 0.463 342 S N 3.119 118.747 115.700 -0.119 0.000 2.519 342 S HA 0.153 4.623 4.470 -0.001 0.000 0.309 342 S C 0.182 174.717 174.600 -0.108 0.000 1.100 342 S CA -0.783 57.324 58.200 -0.155 0.000 1.059 342 S CB 0.563 63.584 63.200 -0.297 0.000 1.008 342 S HN 0.763 nan 8.310 nan 0.000 0.478 343 W N 5.600 126.913 121.300 0.021 0.000 2.338 343 W HA -0.178 4.481 4.660 -0.001 0.000 0.304 343 W C 1.518 178.128 176.519 0.151 0.000 1.212 343 W CA 1.698 59.094 57.345 0.085 0.000 1.264 343 W CB -0.791 28.723 29.460 0.090 0.000 1.142 343 W HN 0.972 nan 8.180 nan 0.000 0.512 344 Y N 0.498 120.279 120.300 -0.865 0.000 2.224 344 Y HA -0.218 4.331 4.550 -0.001 0.000 0.289 344 Y C 2.235 177.849 175.900 -0.478 0.000 1.146 344 Y CA 2.576 60.226 58.100 -0.751 0.000 1.182 344 Y CB -0.636 37.624 38.460 -0.334 0.000 0.983 344 Y HN -0.053 nan 8.280 nan 0.000 0.524 345 L N -0.847 120.204 121.223 -0.286 0.000 2.179 345 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 345 L C 2.688 179.417 176.870 -0.235 0.000 1.096 345 L CA 0.843 55.570 54.840 -0.187 0.000 0.779 345 L CB -0.943 41.124 42.059 0.014 0.000 0.922 345 L HN 0.238 nan 8.230 nan 0.000 0.443 346 A N -0.544 122.122 122.820 -0.257 0.000 1.929 346 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 346 A C 2.188 179.660 177.584 -0.186 0.000 1.176 346 A CA 1.062 52.996 52.037 -0.172 0.000 0.628 346 A CB -0.741 18.212 19.000 -0.078 0.000 0.816 346 A HN 0.414 nan 8.150 nan 0.000 0.444 347 Y N 0.609 120.674 120.300 -0.390 0.000 2.293 347 Y HA -0.118 4.431 4.550 -0.001 0.000 0.291 347 Y C 2.231 177.916 175.900 -0.359 0.000 1.137 347 Y CA 1.941 59.873 58.100 -0.282 0.000 1.202 347 Y CB 0.098 38.322 38.460 -0.393 0.000 0.990 347 Y HN 0.327 nan 8.280 nan 0.000 0.537 348 N N -2.005 116.393 118.700 -0.504 0.000 2.508 348 N HA -0.034 4.705 4.740 -0.001 0.000 0.186 348 N C 0.871 176.036 175.510 -0.576 0.000 1.034 348 N CA 1.050 53.688 53.050 -0.686 0.000 0.885 348 N CB -0.143 37.620 38.487 -1.207 0.000 1.135 348 N HN 0.387 nan 8.380 nan 0.000 0.435 349 Y N 0.550 120.701 120.300 -0.248 0.000 2.442 349 Y HA 0.352 4.901 4.550 -0.001 0.000 0.250 349 Y C 1.680 177.479 175.900 -0.167 0.000 1.113 349 Y CA -0.556 57.428 58.100 -0.194 0.000 1.273 349 Y CB 0.439 38.771 38.460 -0.213 0.000 1.138 349 Y HN -0.091 nan 8.280 nan 0.000 0.522 350 G N -0.069 108.699 108.800 -0.053 0.000 2.588 350 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.278 350 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.278 350 G C -0.764 174.098 174.900 -0.064 0.000 1.307 350 G CA -0.414 44.645 45.100 -0.069 0.000 1.016 350 G HN 0.013 nan 8.290 nan 0.000 0.503 351 D N 0.681 121.049 120.400 -0.052 0.000 2.382 351 D HA 0.092 4.731 4.640 -0.001 0.000 0.259 351 D C -0.876 175.390 176.300 -0.058 0.000 1.224 351 D CA -1.197 52.779 54.000 -0.041 0.000 0.894 351 D CB 1.682 42.467 40.800 -0.024 0.000 1.127 351 D HN 0.029 nan 8.370 nan 0.000 0.487 352 P HA -0.103 nan 4.420 nan 0.000 0.230 352 P C 0.624 177.886 177.300 -0.063 0.000 1.158 352 P CA 1.020 64.058 63.100 -0.104 0.000 0.769 352 P CB 0.543 32.185 31.700 -0.097 0.000 0.807 353 Q N -1.561 118.222 119.800 -0.029 0.000 2.391 353 Q HA 0.084 4.423 4.340 -0.001 0.000 0.243 353 Q C 1.657 177.670 176.000 0.022 0.000 0.874 353 Q CA 0.817 56.617 55.803 -0.004 0.000 0.950 353 Q CB 0.221 28.957 28.738 -0.003 0.000 1.103 353 Q HN 0.178 nan 8.270 nan 0.000 0.544 354 T N -0.196 114.368 114.554 0.017 0.000 3.009 354 T HA 0.121 4.471 4.350 -0.001 0.000 0.258 354 T C 0.776 175.511 174.700 0.057 0.000 1.063 354 T CA 0.811 62.931 62.100 0.032 0.000 1.139 354 T CB 0.226 69.102 68.868 0.012 0.000 0.890 354 T HN 0.298 nan 8.240 nan 0.000 0.471 355 G N -0.005 108.825 108.800 0.049 0.000 3.107 355 G HA2 0.569 4.528 3.960 -0.001 0.000 0.232 355 G HA3 0.569 4.528 3.960 -0.001 0.000 0.232 355 G C 0.575 175.567 174.900 0.154 0.000 1.339 355 G CA -0.842 44.305 45.100 0.078 0.000 1.033 355 G HN 0.174 nan 8.290 nan 0.000 0.567 356 I N -0.052 120.641 120.570 0.205 0.000 2.707 356 I HA -0.190 3.980 4.170 -0.001 0.000 0.266 356 I C 2.795 179.140 176.117 0.381 0.000 1.215 356 I CA 0.877 62.414 61.300 0.395 0.000 1.442 356 I CB 0.133 38.405 38.000 0.453 0.000 1.108 356 I HN 0.449 nan 8.210 nan 0.000 0.464 357 R N -0.327 120.200 120.500 0.045 0.000 2.148 357 R HA -0.165 4.174 4.340 -0.001 0.000 0.227 357 R C 2.405 178.677 176.300 -0.048 0.000 1.103 357 R CA 1.584 57.497 56.100 -0.313 0.000 0.983 357 R CB -0.095 29.818 30.300 -0.644 0.000 0.874 357 R HN 0.369 nan 8.270 nan 0.000 0.451 358 S N -0.504 115.232 115.700 0.060 0.000 2.406 358 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 358 S C 1.645 176.284 174.600 0.066 0.000 1.030 358 S CA 0.192 58.429 58.200 0.063 0.000 0.958 358 S CB -0.348 62.897 63.200 0.074 0.000 0.811 358 S HN 0.579 nan 8.310 nan 0.000 0.489 359 W N 2.438 123.797 121.300 0.100 0.000 2.388 359 W HA 0.064 4.723 4.660 -0.001 0.000 0.294 359 W C 1.153 177.768 176.519 0.159 0.000 1.212 359 W CA 1.595 59.015 57.345 0.126 0.000 1.271 359 W CB -0.342 29.208 29.460 0.150 0.000 1.126 359 W HN 0.458 nan 8.180 nan 0.000 0.535 360 T N -1.760 112.934 114.554 0.233 0.000 2.654 360 T HA 0.537 4.886 4.350 -0.001 0.000 0.289 360 T C -1.570 173.371 174.700 0.401 0.000 1.062 360 T CA -0.714 61.547 62.100 0.269 0.000 1.041 360 T CB 1.505 70.594 68.868 0.369 0.000 1.417 360 T HN -0.117 nan 8.240 nan 0.000 0.510 361 L N 1.087 122.462 121.223 0.253 0.000 2.455 361 L HA 0.756 5.095 4.340 -0.001 0.000 0.264 361 L C -1.707 175.084 176.870 -0.131 0.000 0.968 361 L CA -0.938 53.993 54.840 0.153 0.000 0.827 361 L CB 1.988 44.078 42.059 0.052 0.000 1.317 361 L HN 0.717 nan 8.230 nan 0.000 0.407 362 L N 4.990 125.975 121.223 -0.397 0.000 2.295 362 L HA 0.471 4.810 4.340 -0.001 0.000 0.288 362 L C -0.786 176.027 176.870 -0.095 0.000 1.079 362 L CA 0.254 54.906 54.840 -0.313 0.000 0.830 362 L CB -0.185 41.575 42.059 -0.499 0.000 1.200 362 L HN 0.739 nan 8.230 nan 0.000 0.438 363 C N 1.802 121.066 119.300 -0.060 0.000 2.486 363 C HA 0.698 5.157 4.460 -0.001 0.000 0.348 363 C C 0.781 175.739 174.990 -0.052 0.000 1.203 363 C CA -0.759 58.225 59.018 -0.057 0.000 1.911 363 C CB 1.655 29.348 27.740 -0.078 0.000 2.340 363 C HN 0.830 nan 8.230 nan 0.000 0.511 364 T N 1.382 115.892 114.554 -0.073 0.000 2.918 364 T HA 0.276 4.626 4.350 -0.001 0.000 0.302 364 T C -2.329 172.314 174.700 -0.094 0.000 1.045 364 T CA -0.725 61.314 62.100 -0.102 0.000 1.114 364 T CB 0.279 69.064 68.868 -0.137 0.000 0.965 364 T HN 0.603 nan 8.240 nan 0.000 0.540 365 P HA 0.084 nan 4.420 nan 0.000 0.261 365 P C -0.691 176.558 177.300 -0.085 0.000 1.183 365 P CA 0.163 63.211 63.100 -0.087 0.000 0.761 365 P CB 0.339 31.997 31.700 -0.070 0.000 0.785 366 D N 3.381 123.729 120.400 -0.085 0.000 2.443 366 D HA 0.036 4.675 4.640 -0.001 0.000 0.221 366 D C 0.983 177.246 176.300 -0.062 0.000 1.097 366 D CA -0.537 53.421 54.000 -0.070 0.000 0.865 366 D CB 1.381 42.137 40.800 -0.073 0.000 1.034 366 D HN -0.023 nan 8.370 nan 0.000 0.511 367 V N 3.882 123.768 119.914 -0.046 0.000 3.026 367 V HA -0.154 3.966 4.120 -0.001 0.000 0.265 367 V C 1.617 177.699 176.094 -0.020 0.000 1.121 367 V CA 1.888 64.173 62.300 -0.026 0.000 1.142 367 V CB -0.125 31.696 31.823 -0.003 0.000 0.730 367 V HN 0.597 nan 8.190 nan 0.000 0.503 368 T N -2.056 112.481 114.554 -0.028 0.000 3.031 368 T HA -0.006 4.343 4.350 -0.001 0.000 0.254 368 T C 1.230 175.906 174.700 -0.041 0.000 1.060 368 T CA 0.994 63.077 62.100 -0.029 0.000 1.135 368 T CB -0.133 68.726 68.868 -0.014 0.000 0.896 368 T HN 0.584 nan 8.240 nan 0.000 0.472 369 C N -0.099 119.173 119.300 -0.046 0.000 5.277 369 C HA -0.085 4.374 4.460 -0.001 0.000 0.225 369 C C 1.864 176.827 174.990 -0.045 0.000 1.237 369 C CA 0.418 59.405 59.018 -0.051 0.000 1.297 369 C CB -1.788 25.926 27.740 -0.043 0.000 1.947 369 C HN 0.773 nan 8.230 nan 0.000 0.642 370 G N -1.056 107.719 108.800 -0.042 0.000 4.130 370 G HA2 0.421 4.380 3.960 -0.001 0.000 0.162 370 G HA3 0.421 4.380 3.960 -0.001 0.000 0.162 370 G C 0.364 175.243 174.900 -0.034 0.000 1.099 370 G CA 0.966 46.043 45.100 -0.038 0.000 0.889 370 G HN 2.004 nan 8.290 nan 0.000 0.547 371 S N 0.693 116.376 115.700 -0.029 0.000 3.405 371 S HA -0.208 4.261 4.470 -0.001 0.000 0.373 371 S C -0.138 174.444 174.600 -0.030 0.000 0.939 371 S CA 1.521 59.708 58.200 -0.022 0.000 1.295 371 S CB -1.986 61.206 63.200 -0.014 0.000 0.919 371 S HN 0.730 nan 8.310 nan 0.000 0.535 372 E N 1.962 122.139 120.200 -0.038 0.000 2.349 372 E HA 0.303 4.652 4.350 -0.001 0.000 0.265 372 E C 0.806 177.354 176.600 -0.086 0.000 1.064 372 E CA -0.750 55.615 56.400 -0.059 0.000 0.886 372 E CB 0.442 30.110 29.700 -0.054 0.000 1.036 372 E HN 0.751 nan 8.360 nan 0.000 0.413 373 Q N 1.341 121.051 119.800 -0.150 0.000 2.260 373 Q HA 0.316 4.655 4.340 -0.001 0.000 0.242 373 Q C -0.397 175.410 176.000 -0.322 0.000 0.932 373 Q CA -0.618 55.066 55.803 -0.198 0.000 0.891 373 Q CB 1.188 29.790 28.738 -0.227 0.000 1.222 373 Q HN 0.329 nan 8.270 nan 0.000 0.453 374 V N -0.025 119.765 119.914 -0.207 0.000 2.975 374 V HA 0.654 4.773 4.120 -0.001 0.000 0.318 374 V C -1.076 175.020 176.094 0.003 0.000 1.077 374 V CA -1.047 61.143 62.300 -0.184 0.000 1.000 374 V CB 0.970 32.717 31.823 -0.126 0.000 1.066 374 V HN 0.759 nan 8.190 nan 0.000 0.452 375 Y N -0.960 119.315 120.300 -0.041 0.000 2.406 375 Y HA 0.627 5.177 4.550 -0.001 0.000 0.340 375 Y C -0.779 175.123 175.900 0.004 0.000 0.975 375 Y CA -0.891 57.238 58.100 0.050 0.000 1.056 375 Y CB 1.327 39.855 38.460 0.113 0.000 1.210 375 Y HN 0.704 nan 8.280 nan 0.000 0.448 376 W N 1.604 123.012 121.300 0.181 0.000 2.316 376 W HA 0.649 5.308 4.660 -0.001 0.000 0.321 376 W C -0.457 176.073 176.519 0.018 0.000 1.203 376 W CA -0.323 57.054 57.345 0.053 0.000 1.214 376 W CB 1.441 30.861 29.460 -0.066 0.000 1.169 376 W HN 0.336 nan 8.180 nan 0.000 0.561 377 S N 3.106 118.965 115.700 0.265 0.000 2.672 377 S HA 0.485 4.954 4.470 -0.001 0.000 0.291 377 S C -0.508 174.126 174.600 0.056 0.000 1.145 377 S CA -0.789 57.488 58.200 0.129 0.000 1.013 377 S CB 0.836 64.159 63.200 0.205 0.000 1.017 377 S HN 0.478 nan 8.310 nan 0.000 0.487 378 L N 3.112 124.313 121.223 -0.037 0.000 3.209 378 L HA 0.281 4.620 4.340 -0.001 0.000 0.279 378 L C -1.891 174.883 176.870 -0.159 0.000 1.301 378 L CA -1.531 53.254 54.840 -0.092 0.000 1.004 378 L CB 0.865 42.872 42.059 -0.087 0.000 1.402 378 L HN 0.415 nan 8.230 nan 0.000 0.577 379 P HA -0.037 nan 4.420 nan 0.000 0.239 379 P C 0.090 177.239 177.300 -0.251 0.000 1.184 379 P CA 0.718 63.655 63.100 -0.271 0.000 0.760 379 P CB 0.039 31.471 31.700 -0.448 0.000 0.884 380 D N -2.288 117.979 120.400 -0.222 0.000 2.363 380 D HA 0.176 4.815 4.640 -0.001 0.000 0.214 380 D C 1.365 177.590 176.300 -0.125 0.000 1.093 380 D CA 0.230 54.130 54.000 -0.168 0.000 0.837 380 D CB 0.093 40.795 40.800 -0.163 0.000 0.948 380 D HN 0.176 nan 8.370 nan 0.000 0.507 381 M N -0.906 118.619 119.600 -0.124 0.000 2.893 381 M HA 0.261 4.741 4.480 -0.001 0.000 0.201 381 M C -0.623 175.624 176.300 -0.089 0.000 1.926 381 M CA -0.036 55.202 55.300 -0.104 0.000 1.302 381 M CB 0.523 33.057 32.600 -0.110 0.000 1.249 381 M HN -0.196 nan 8.290 nan 0.000 0.599 382 M N 2.689 122.231 119.600 -0.096 0.000 2.248 382 M HA 0.044 4.524 4.480 -0.001 0.000 0.345 382 M C -0.463 175.788 176.300 -0.083 0.000 1.243 382 M CA 0.477 55.727 55.300 -0.084 0.000 1.090 382 M CB 0.379 32.919 32.600 -0.099 0.000 1.683 382 M HN 0.214 nan 8.290 nan 0.000 0.450 383 Q N 2.982 122.747 119.800 -0.059 0.000 2.276 383 Q HA 0.039 4.378 4.340 -0.001 0.000 0.267 383 Q C -0.720 175.225 176.000 -0.092 0.000 1.135 383 Q CA -0.024 55.745 55.803 -0.057 0.000 0.910 383 Q CB -0.586 28.131 28.738 -0.036 0.000 1.271 383 Q HN 0.619 nan 8.270 nan 0.000 0.417 384 D N 4.182 124.513 120.400 -0.115 0.000 2.661 384 D HA -0.034 4.605 4.640 -0.001 0.000 0.244 384 D C -1.905 174.306 176.300 -0.149 0.000 1.196 384 D CA -0.705 53.190 54.000 -0.175 0.000 0.881 384 D CB -0.123 40.592 40.800 -0.141 0.000 1.141 384 D HN 0.215 nan 8.370 nan 0.000 0.530 385 P HA -0.055 nan 4.420 nan 0.000 0.272 385 P C 0.103 177.428 177.300 0.042 0.000 1.243 385 P CA -0.564 62.485 63.100 -0.084 0.000 0.803 385 P CB 0.215 31.858 31.700 -0.095 0.000 0.974 386 V N -2.670 117.301 119.914 0.094 0.000 2.694 386 V HA 0.137 4.256 4.120 -0.001 0.000 0.306 386 V C 1.535 177.750 176.094 0.201 0.000 1.054 386 V CA 0.757 63.124 62.300 0.111 0.000 1.161 386 V CB -0.873 30.996 31.823 0.078 0.000 0.916 386 V HN 1.083 nan 8.190 nan 0.000 0.490 387 T N 0.711 115.350 114.554 0.141 0.000 9.545 387 T HA -0.280 4.069 4.350 -0.001 0.000 0.344 387 T C -0.145 174.680 174.700 0.209 0.000 1.908 387 T CA 1.187 63.360 62.100 0.121 0.000 3.011 387 T CB -2.491 66.397 68.868 0.032 0.000 2.298 387 T HN 0.909 nan 8.240 nan 0.000 0.992 388 F N 3.976 123.921 119.950 -0.008 0.000 2.472 388 F HA 0.515 5.041 4.527 -0.001 0.000 0.364 388 F C 1.469 177.274 175.800 0.007 0.000 1.090 388 F CA -0.840 57.158 58.000 -0.004 0.000 1.188 388 F CB 0.633 39.629 39.000 -0.007 0.000 1.105 388 F HN 0.124 nan 8.300 nan 0.000 0.536 389 R N 1.589 122.233 120.500 0.239 0.000 2.585 389 R HA 0.007 4.346 4.340 -0.001 0.000 0.275 389 R C 0.323 176.696 176.300 0.121 0.000 1.018 389 R CA -0.021 56.161 56.100 0.137 0.000 1.072 389 R CB 0.569 30.940 30.300 0.118 0.000 0.953 389 R HN 0.606 nan 8.270 nan 0.000 0.419 390 S N 2.088 117.834 115.700 0.077 0.000 2.409 390 S HA 0.152 4.621 4.470 -0.001 0.000 0.308 390 S C -0.024 174.622 174.600 0.077 0.000 1.080 390 S CA -0.353 57.880 58.200 0.055 0.000 1.081 390 S CB 0.805 64.019 63.200 0.022 0.000 1.009 390 S HN 0.592 nan 8.310 nan 0.000 0.502 391 T N 1.906 116.539 114.554 0.131 0.000 2.858 391 T HA 0.632 4.981 4.350 -0.001 0.000 0.285 391 T C 0.513 175.375 174.700 0.270 0.000 1.052 391 T CA -0.102 62.100 62.100 0.170 0.000 1.009 391 T CB 1.505 70.467 68.868 0.156 0.000 1.241 391 T HN 0.803 nan 8.240 nan 0.000 0.542 392 S N 0.266 116.126 115.700 0.268 0.000 2.819 392 S HA 0.318 4.787 4.470 -0.001 0.000 0.249 392 S C 0.142 174.900 174.600 0.264 0.000 1.030 392 S CA -0.443 57.961 58.200 0.340 0.000 1.052 392 S CB 0.019 63.312 63.200 0.156 0.000 1.017 392 S HN 0.635 nan 8.310 nan 0.000 0.576 393 Q N 1.470 121.338 119.800 0.113 0.000 2.349 393 Q HA 0.399 4.738 4.340 -0.001 0.000 0.254 393 Q C 0.556 176.235 176.000 -0.535 0.000 0.980 393 Q CA -0.340 55.399 55.803 -0.106 0.000 0.924 393 Q CB 0.536 29.233 28.738 -0.067 0.000 1.209 393 Q HN 0.576 nan 8.270 nan 0.000 0.445 394 I N 1.213 121.438 120.570 -0.576 0.000 2.953 394 I HA -0.256 3.913 4.170 -0.001 0.000 0.271 394 I C 1.448 177.145 176.117 -0.700 0.000 1.286 394 I CA 0.932 61.687 61.300 -0.908 0.000 1.449 394 I CB -0.299 37.516 38.000 -0.308 0.000 1.086 394 I HN 0.405 nan 8.210 nan 0.000 0.483 395 S N -1.386 114.038 115.700 -0.459 0.000 2.539 395 S HA 0.132 4.601 4.470 -0.001 0.000 0.221 395 S C 1.054 175.546 174.600 -0.179 0.000 0.987 395 S CA -0.425 57.628 58.200 -0.245 0.000 0.929 395 S CB -0.207 62.911 63.200 -0.137 0.000 0.832 395 S HN 0.588 nan 8.310 nan 0.000 0.492 396 N N 0.093 118.647 118.700 -0.243 0.000 2.217 396 N HA 0.249 4.988 4.740 -0.001 0.000 0.239 396 N C -1.239 174.311 175.510 0.068 0.000 1.330 396 N CA -0.227 52.792 53.050 -0.053 0.000 0.838 396 N CB 0.414 38.897 38.487 -0.006 0.000 1.287 396 N HN 0.107 nan 8.380 nan 0.000 0.498 397 F N 3.108 123.079 119.950 0.035 0.000 2.590 397 F HA 0.177 4.703 4.527 -0.001 0.000 0.389 397 F C -1.534 174.256 175.800 -0.016 0.000 1.049 397 F CA -1.914 56.088 58.000 0.003 0.000 1.199 397 F CB -0.273 38.718 39.000 -0.016 0.000 1.058 397 F HN 0.039 nan 8.300 nan 0.000 0.556 398 P HA -0.088 nan 4.420 nan 0.000 0.265 398 P C -0.457 176.632 177.300 -0.351 0.000 1.167 398 P CA 0.286 63.194 63.100 -0.320 0.000 0.760 398 P CB 0.316 31.826 31.700 -0.317 0.000 0.783 399 V N 3.937 123.447 119.914 -0.673 0.000 2.427 399 V HA 0.131 4.250 4.120 -0.001 0.000 0.286 399 V C 1.537 177.504 176.094 -0.212 0.000 1.034 399 V CA -0.188 61.971 62.300 -0.235 0.000 0.893 399 V CB 1.504 33.283 31.823 -0.072 0.000 0.982 399 V HN 0.515 nan 8.190 nan 0.000 0.452 400 V N 1.491 121.379 119.914 -0.042 0.000 3.565 400 V HA 0.723 4.842 4.120 -0.001 0.000 0.260 400 V C 0.663 176.823 176.094 0.110 0.000 1.231 400 V CA 0.981 63.271 62.300 -0.016 0.000 1.100 400 V CB 0.187 31.986 31.823 -0.039 0.000 0.807 400 V HN 1.018 nan 8.190 nan 0.000 0.454 401 G N -0.837 108.110 108.800 0.245 0.000 2.616 401 G HA2 0.710 4.670 3.960 -0.001 0.000 0.294 401 G HA3 0.710 4.670 3.960 -0.001 0.000 0.294 401 G C -1.458 173.804 174.900 0.605 0.000 1.489 401 G CA -0.154 45.242 45.100 0.492 0.000 0.836 401 G HN 1.073 nan 8.290 nan 0.000 0.527 402 A N 0.819 123.966 122.820 0.546 0.000 2.385 402 A HA 0.825 5.145 4.320 -0.001 0.000 0.290 402 A C -0.415 177.388 177.584 0.366 0.000 1.094 402 A CA -0.439 51.904 52.037 0.510 0.000 0.729 402 A CB 1.600 20.907 19.000 0.512 0.000 1.194 402 A HN 0.658 nan 8.150 nan 0.000 0.442 403 E N 0.991 121.417 120.200 0.376 0.000 2.254 403 E HA 0.574 4.923 4.350 -0.001 0.000 0.261 403 E C -0.955 175.717 176.600 0.120 0.000 1.051 403 E CA -0.738 55.819 56.400 0.260 0.000 0.902 403 E CB 1.253 31.171 29.700 0.362 0.000 1.168 403 E HN 0.590 nan 8.360 nan 0.000 0.423 404 L N 2.896 124.167 121.223 0.080 0.000 2.305 404 L HA 0.263 4.602 4.340 -0.001 0.000 0.281 404 L C -0.836 176.056 176.870 0.037 0.000 1.085 404 L CA -0.243 54.617 54.840 0.032 0.000 0.813 404 L CB 1.001 43.071 42.059 0.018 0.000 1.157 404 L HN 0.515 nan 8.230 nan 0.000 0.436 405 L N 8.173 129.399 121.223 0.005 0.000 2.628 405 L HA 0.206 4.546 4.340 -0.001 0.000 0.274 405 L C -1.992 174.897 176.870 0.032 0.000 1.209 405 L CA -0.380 54.467 54.840 0.011 0.000 0.930 405 L CB 0.005 42.056 42.059 -0.014 0.000 1.183 405 L HN 0.529 nan 8.230 nan 0.000 0.492 406 P HA 0.169 nan 4.420 nan 0.000 0.244 406 P C -1.535 175.818 177.300 0.089 0.000 1.769 406 P CA -0.002 63.146 63.100 0.080 0.000 1.102 406 P CB 0.075 31.847 31.700 0.121 0.000 1.937 407 V N 1.030 120.991 119.914 0.078 0.000 2.711 407 V HA 0.588 4.707 4.120 -0.001 0.000 0.304 407 V C -0.480 175.707 176.094 0.155 0.000 1.097 407 V CA -0.787 61.576 62.300 0.105 0.000 0.906 407 V CB 2.009 33.852 31.823 0.032 0.000 1.015 407 V HN 0.518 nan 8.190 nan 0.000 0.427 408 H N 1.867 120.943 119.070 0.011 0.000 2.864 408 H HA 0.763 5.318 4.556 -0.001 0.000 0.354 408 H C -0.424 174.905 175.328 0.002 0.000 1.208 408 H CA -0.268 55.780 56.048 -0.000 0.000 1.191 408 H CB 1.979 31.740 29.762 -0.002 0.000 1.889 408 H HN 0.841 nan 8.280 nan 0.000 0.574 409 S N 1.037 116.742 115.700 0.007 0.000 2.452 409 S HA 0.297 4.766 4.470 -0.001 0.000 0.284 409 S C -0.142 174.256 174.600 -0.336 0.000 1.171 409 S CA -0.828 57.286 58.200 -0.143 0.000 1.064 409 S CB 0.505 63.664 63.200 -0.067 0.000 0.967 409 S HN 0.596 nan 8.310 nan 0.000 0.484 410 K N 3.361 123.520 120.400 -0.401 0.000 2.316 410 K HA 0.393 4.712 4.320 -0.001 0.000 0.267 410 K C -0.233 176.016 176.600 -0.586 0.000 1.025 410 K CA -0.352 55.649 56.287 -0.476 0.000 0.896 410 K CB 1.003 33.245 32.500 -0.431 0.000 1.124 410 K HN 0.783 nan 8.250 nan 0.000 0.451 411 S N 3.135 118.495 115.700 -0.567 0.000 2.586 411 S HA 0.610 5.080 4.470 -0.001 0.000 0.274 411 S C -0.357 173.756 174.600 -0.813 0.000 1.281 411 S CA -0.624 57.282 58.200 -0.490 0.000 1.035 411 S CB 0.422 63.486 63.200 -0.227 0.000 0.962 411 S HN 0.380 nan 8.310 nan 0.000 0.512 412 F N -0.124 119.843 119.950 0.028 0.000 2.664 412 F HA 0.553 5.079 4.527 -0.001 0.000 0.329 412 F C -0.562 175.314 175.800 0.127 0.000 1.090 412 F CA -1.254 56.782 58.000 0.060 0.000 0.978 412 F CB 1.266 40.282 39.000 0.027 0.000 1.378 412 F HN 0.626 nan 8.300 nan 0.000 0.495 413 Y N 1.165 121.579 120.300 0.191 0.000 2.446 413 Y HA 0.543 5.092 4.550 -0.001 0.000 0.338 413 Y C -0.868 175.084 175.900 0.085 0.000 1.055 413 Y CA -0.879 57.280 58.100 0.098 0.000 1.101 413 Y CB 1.638 40.132 38.460 0.057 0.000 1.221 413 Y HN 0.582 nan 8.280 nan 0.000 0.460 414 N N 3.016 121.578 118.700 -0.229 0.000 2.697 414 N HA 0.148 4.887 4.740 -0.001 0.000 0.271 414 N C -1.049 174.263 175.510 -0.330 0.000 1.149 414 N CA -0.285 52.668 53.050 -0.162 0.000 0.939 414 N CB 0.976 39.418 38.487 -0.076 0.000 1.534 414 N HN 0.660 nan 8.380 nan 0.000 0.556 415 D N 1.351 121.612 120.400 -0.230 0.000 2.349 415 D HA 0.026 4.665 4.640 -0.001 0.000 0.215 415 D C 0.417 176.574 176.300 -0.239 0.000 1.016 415 D CA 0.555 54.412 54.000 -0.238 0.000 0.870 415 D CB 0.514 41.240 40.800 -0.123 0.000 0.917 415 D HN 0.630 nan 8.370 nan 0.000 0.524 416 Q N 0.012 119.728 119.800 -0.140 0.000 2.491 416 Q HA 0.066 4.405 4.340 -0.001 0.000 0.214 416 Q C 1.640 177.607 176.000 -0.056 0.000 0.970 416 Q CA -0.058 55.707 55.803 -0.063 0.000 0.960 416 Q CB 0.293 29.102 28.738 0.118 0.000 0.996 416 Q HN 0.160 nan 8.270 nan 0.000 0.524 417 A N 0.057 122.801 122.820 -0.126 0.000 2.014 417 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 417 A C 2.165 179.687 177.584 -0.103 0.000 1.163 417 A CA 0.775 52.748 52.037 -0.106 0.000 0.652 417 A CB -0.141 18.771 19.000 -0.147 0.000 0.808 417 A HN 0.231 nan 8.150 nan 0.000 0.449 418 V N -1.321 118.478 119.914 -0.192 0.000 2.307 418 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 418 V C 1.730 177.779 176.094 -0.076 0.000 1.045 418 V CA 1.466 63.644 62.300 -0.204 0.000 1.024 418 V CB -1.023 30.564 31.823 -0.393 0.000 0.651 418 V HN 0.746 nan 8.190 nan 0.000 0.449 419 Y N 0.577 120.878 120.300 0.002 0.000 2.596 419 Y HA 0.107 4.656 4.550 -0.001 0.000 0.316 419 Y C 2.311 178.222 175.900 0.019 0.000 1.156 419 Y CA 0.027 58.137 58.100 0.017 0.000 1.300 419 Y CB -0.434 38.037 38.460 0.018 0.000 1.130 419 Y HN 0.318 nan 8.280 nan 0.000 0.518 420 S N -0.590 115.183 115.700 0.120 0.000 2.399 420 S HA -0.253 4.216 4.470 -0.001 0.000 0.231 420 S C 1.637 176.300 174.600 0.105 0.000 1.022 420 S CA 1.018 59.269 58.200 0.084 0.000 0.983 420 S CB -0.210 63.010 63.200 0.032 0.000 0.803 420 S HN 0.583 nan 8.310 nan 0.000 0.480 421 Q N 1.018 120.886 119.800 0.115 0.000 2.084 421 Q HA 0.063 4.402 4.340 -0.001 0.000 0.202 421 Q C 1.895 177.978 176.000 0.139 0.000 0.978 421 Q CA 1.306 57.181 55.803 0.120 0.000 0.844 421 Q CB -0.498 28.303 28.738 0.106 0.000 0.898 421 Q HN 0.558 nan 8.270 nan 0.000 0.426 422 L N 0.593 121.913 121.223 0.160 0.000 2.650 422 L HA 0.001 4.340 4.340 -0.001 0.000 0.235 422 L C 1.776 178.728 176.870 0.136 0.000 1.149 422 L CA -0.071 54.853 54.840 0.141 0.000 0.887 422 L CB -0.160 41.949 42.059 0.083 0.000 1.021 422 L HN 0.237 nan 8.230 nan 0.000 0.441 423 I N -0.477 120.172 120.570 0.131 0.000 2.188 423 I HA -0.185 3.985 4.170 -0.001 0.000 0.237 423 I C 2.517 178.709 176.117 0.125 0.000 1.073 423 I CA 0.816 62.183 61.300 0.111 0.000 1.359 423 I CB -0.182 37.874 38.000 0.093 0.000 1.083 423 I HN 0.277 nan 8.210 nan 0.000 0.412 424 R N 0.951 121.532 120.500 0.135 0.000 2.096 424 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 424 R C 2.043 178.401 176.300 0.098 0.000 1.127 424 R CA 1.309 57.487 56.100 0.129 0.000 0.968 424 R CB -0.947 29.467 30.300 0.190 0.000 0.861 424 R HN 0.556 nan 8.270 nan 0.000 0.440 425 Q N -0.748 119.132 119.800 0.134 0.000 2.170 425 Q HA -0.049 4.290 4.340 -0.001 0.000 0.203 425 Q C 1.234 177.285 176.000 0.086 0.000 0.976 425 Q CA 1.269 57.130 55.803 0.097 0.000 0.858 425 Q CB 0.025 28.825 28.738 0.104 0.000 0.907 425 Q HN 0.313 nan 8.270 nan 0.000 0.433 426 F N -1.388 118.562 119.950 0.000 0.000 2.682 426 F HA 0.097 4.624 4.527 -0.001 0.000 0.308 426 F C 1.880 177.672 175.800 -0.015 0.000 1.093 426 F CA -0.183 57.809 58.000 -0.012 0.000 1.244 426 F CB 0.786 39.777 39.000 -0.014 0.000 1.052 426 F HN -0.044 nan 8.300 nan 0.000 0.573 427 T N -1.238 113.415 114.554 0.165 0.000 2.639 427 T HA -0.161 4.189 4.350 -0.001 0.000 0.261 427 T C 1.695 176.429 174.700 0.057 0.000 1.053 427 T CA 1.996 64.150 62.100 0.090 0.000 1.158 427 T CB -0.158 68.755 68.868 0.075 0.000 0.863 427 T HN 0.140 nan 8.240 nan 0.000 0.413 428 S N -1.687 114.020 115.700 0.012 0.000 2.506 428 S HA 0.214 4.684 4.470 -0.001 0.000 0.255 428 S C 0.134 174.669 174.600 -0.109 0.000 0.976 428 S CA -0.239 57.941 58.200 -0.035 0.000 1.493 428 S CB -0.095 63.079 63.200 -0.043 0.000 1.241 428 S HN 0.283 nan 8.310 nan 0.000 0.655 429 L N 2.250 123.376 121.223 -0.161 0.000 3.976 429 L HA -0.214 4.125 4.340 -0.001 0.000 0.418 429 L C 1.174 177.694 176.870 -0.583 0.000 1.177 429 L CA 1.774 56.399 54.840 -0.357 0.000 0.968 429 L CB -2.085 39.837 42.059 -0.229 0.000 1.933 429 L HN 0.612 nan 8.230 nan 0.000 0.976 430 T N -5.095 109.216 114.554 -0.405 0.000 2.937 430 T HA 0.014 4.363 4.350 -0.001 0.000 0.260 430 T C 0.994 175.572 174.700 -0.204 0.000 1.051 430 T CA 0.626 62.566 62.100 -0.268 0.000 1.141 430 T CB -0.270 68.500 68.868 -0.164 0.000 0.879 430 T HN 0.561 nan 8.240 nan 0.000 0.459 431 H N 0.204 119.248 119.070 -0.043 0.000 2.741 431 H HA -0.109 4.446 4.556 -0.001 0.000 0.305 431 H C 1.246 176.516 175.328 -0.096 0.000 1.169 431 H CA 0.546 56.570 56.048 -0.040 0.000 1.144 431 H CB -2.430 27.312 29.762 -0.033 0.000 1.397 431 H HN 0.372 nan 8.280 nan 0.000 0.409 432 V N -1.016 118.843 119.914 -0.092 0.000 2.453 432 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 432 V C 1.877 177.825 176.094 -0.243 0.000 1.048 432 V CA 1.892 64.047 62.300 -0.242 0.000 1.049 432 V CB -0.428 31.155 31.823 -0.400 0.000 0.672 432 V HN 0.292 nan 8.190 nan 0.000 0.457 433 F N 1.129 121.085 119.950 0.010 0.000 2.873 433 F HA 0.348 4.875 4.527 -0.001 0.000 0.289 433 F C 0.927 176.725 175.800 -0.003 0.000 1.206 433 F CA -0.045 57.959 58.000 0.008 0.000 1.401 433 F CB -0.087 38.931 39.000 0.029 0.000 0.996 433 F HN 0.206 nan 8.300 nan 0.000 0.511 434 N N 0.364 119.105 118.700 0.067 0.000 2.898 434 N HA 0.019 4.758 4.740 -0.001 0.000 0.203 434 N C 0.660 176.091 175.510 -0.133 0.000 1.276 434 N CA -0.066 52.994 53.050 0.016 0.000 1.743 434 N CB -0.008 38.544 38.487 0.108 0.000 1.505 434 N HN 0.019 nan 8.380 nan 0.000 0.636 435 R N -0.400 119.851 120.500 -0.416 0.000 2.235 435 R HA 0.140 4.479 4.340 -0.001 0.000 0.213 435 R C -0.225 175.747 176.300 -0.547 0.000 1.059 435 R CA 0.972 56.688 56.100 -0.640 0.000 0.997 435 R CB 0.021 29.692 30.300 -1.049 0.000 0.884 435 R HN 0.259 nan 8.270 nan 0.000 0.462 436 F N -0.508 119.454 119.950 0.019 0.000 2.597 436 F HA 0.325 4.851 4.527 -0.001 0.000 0.336 436 F C -1.826 173.972 175.800 -0.003 0.000 1.432 436 F CA -2.152 55.853 58.000 0.008 0.000 1.120 436 F CB 1.182 40.185 39.000 0.005 0.000 1.253 436 F HN -0.164 nan 8.300 nan 0.000 0.546 437 P HA -0.188 nan 4.420 nan 0.000 0.220 437 P C 1.472 178.801 177.300 0.048 0.000 1.148 437 P CA 1.380 64.491 63.100 0.019 0.000 0.803 437 P CB 0.225 31.858 31.700 -0.112 0.000 0.782 438 E N -0.741 119.501 120.200 0.070 0.000 2.076 438 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 438 E C 0.789 177.457 176.600 0.114 0.000 0.979 438 E CA 0.587 57.032 56.400 0.076 0.000 0.807 438 E CB -1.340 28.401 29.700 0.069 0.000 0.761 438 E HN 0.157 nan 8.360 nan 0.000 0.454 439 N N 1.782 120.568 118.700 0.144 0.000 2.475 439 N HA -0.051 4.689 4.740 -0.001 0.000 0.267 439 N C 0.275 175.851 175.510 0.109 0.000 1.169 439 N CA 0.076 53.223 53.050 0.162 0.000 0.947 439 N CB 0.994 39.548 38.487 0.111 0.000 1.061 439 N HN 0.063 nan 8.380 nan 0.000 0.466 440 Q N 3.178 123.049 119.800 0.118 0.000 2.329 440 Q HA 0.118 4.457 4.340 -0.001 0.000 0.208 440 Q C 0.593 176.642 176.000 0.082 0.000 0.934 440 Q CA 0.126 55.993 55.803 0.107 0.000 0.951 440 Q CB 0.251 29.076 28.738 0.145 0.000 1.017 440 Q HN 0.677 nan 8.270 nan 0.000 0.490 441 I N -1.595 118.925 120.570 -0.083 0.000 3.534 441 I HA -0.089 4.080 4.170 -0.001 0.000 0.251 441 I C 1.120 177.131 176.117 -0.177 0.000 1.136 441 I CA 0.180 61.373 61.300 -0.178 0.000 1.475 441 I CB 0.158 37.833 38.000 -0.541 0.000 1.526 441 I HN 0.016 nan 8.210 nan 0.000 0.454 442 L N 1.498 122.588 121.223 -0.221 0.000 2.622 442 L HA 0.191 4.530 4.340 -0.001 0.000 0.233 442 L C 1.326 178.295 176.870 0.165 0.000 1.156 442 L CA 0.287 55.051 54.840 -0.128 0.000 0.866 442 L CB -2.319 39.497 42.059 -0.404 0.000 0.980 442 L HN 0.159 nan 8.230 nan 0.000 0.448 443 A N 1.325 124.212 122.820 0.112 0.000 2.504 443 A HA 0.025 4.344 4.320 -0.001 0.000 0.242 443 A C 0.912 178.569 177.584 0.122 0.000 1.100 443 A CA -0.259 51.858 52.037 0.134 0.000 0.786 443 A CB -0.063 18.987 19.000 0.084 0.000 1.050 443 A HN 0.537 nan 8.150 nan 0.000 0.512 444 R N 0.511 121.072 120.500 0.101 0.000 2.488 444 R HA 0.150 4.489 4.340 -0.001 0.000 0.317 444 R C -2.723 173.617 176.300 0.067 0.000 0.941 444 R CA -0.773 55.380 56.100 0.088 0.000 1.076 444 R CB -0.845 29.505 30.300 0.083 0.000 0.917 444 R HN 0.302 nan 8.270 nan 0.000 0.407 445 P HA 0.141 nan 4.420 nan 0.000 0.271 445 P C -2.242 175.071 177.300 0.022 0.000 1.218 445 P CA -1.222 61.904 63.100 0.043 0.000 0.780 445 P CB 0.217 31.942 31.700 0.042 0.000 0.901 446 P HA 0.175 nan 4.420 nan 0.000 0.272 446 P C -0.856 176.428 177.300 -0.027 0.000 1.240 446 P CA -0.185 62.910 63.100 -0.010 0.000 0.791 446 P CB 0.522 32.211 31.700 -0.019 0.000 0.978 447 A N 1.986 124.781 122.820 -0.043 0.000 2.295 447 A HA 0.667 4.986 4.320 -0.001 0.000 0.318 447 A C -2.339 175.188 177.584 -0.095 0.000 1.134 447 A CA -1.626 50.375 52.037 -0.061 0.000 0.827 447 A CB -0.531 18.436 19.000 -0.056 0.000 1.136 447 A HN 0.369 nan 8.150 nan 0.000 0.493 448 P HA 0.285 nan 4.420 nan 0.000 0.278 448 P C 0.909 178.113 177.300 -0.160 0.000 1.258 448 P CA -0.173 62.842 63.100 -0.142 0.000 0.811 448 P CB 0.767 32.430 31.700 -0.061 0.000 1.063 449 T N -1.165 113.255 114.554 -0.224 0.000 2.867 449 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 449 T C 0.933 175.436 174.700 -0.328 0.000 1.057 449 T CA 1.022 62.905 62.100 -0.362 0.000 1.136 449 T CB -0.849 67.803 68.868 -0.360 0.000 0.874 449 T HN 0.441 nan 8.240 nan 0.000 0.466 450 I N 0.825 121.359 120.570 -0.061 0.000 2.390 450 I HA 0.533 4.702 4.170 -0.001 0.000 0.283 450 I C -0.958 175.194 176.117 0.059 0.000 1.016 450 I CA -0.908 60.424 61.300 0.053 0.000 1.151 450 I CB 1.549 39.626 38.000 0.128 0.000 1.293 450 I HN -0.251 nan 8.210 nan 0.000 0.458 451 T N 4.143 118.742 114.554 0.075 0.000 2.799 451 T HA 0.553 4.903 4.350 -0.001 0.000 0.286 451 T C 0.357 175.119 174.700 0.104 0.000 0.973 451 T CA -0.566 61.582 62.100 0.080 0.000 1.035 451 T CB 1.204 70.122 68.868 0.084 0.000 0.932 451 T HN 0.752 nan 8.240 nan 0.000 0.469 452 T N -0.042 114.539 114.554 0.045 0.000 2.859 452 T HA 0.710 5.059 4.350 -0.001 0.000 0.281 452 T C -0.440 174.296 174.700 0.062 0.000 1.005 452 T CA -0.794 61.313 62.100 0.011 0.000 1.025 452 T CB 1.281 70.127 68.868 -0.036 0.000 0.977 452 T HN 0.335 nan 8.240 nan 0.000 0.458 453 V N 2.897 122.866 119.914 0.091 0.000 2.531 453 V HA 0.437 4.556 4.120 -0.001 0.000 0.301 453 V C 0.313 176.503 176.094 0.160 0.000 1.034 453 V CA -1.045 61.350 62.300 0.157 0.000 0.865 453 V CB 2.220 34.165 31.823 0.203 0.000 0.995 453 V HN 1.175 nan 8.190 nan 0.000 0.424 454 S N 3.209 119.050 115.700 0.235 0.000 2.519 454 S HA 0.179 4.649 4.470 -0.001 0.000 0.320 454 S C -0.139 174.531 174.600 0.118 0.000 1.179 454 S CA -0.226 58.042 58.200 0.114 0.000 1.173 454 S CB -0.124 63.093 63.200 0.028 0.000 1.224 454 S HN 0.826 nan 8.310 nan 0.000 0.542 455 E N 3.587 123.825 120.200 0.062 0.000 2.146 455 E HA 0.144 4.493 4.350 -0.001 0.000 0.282 455 E C -0.345 176.325 176.600 0.117 0.000 0.989 455 E CA -0.658 55.797 56.400 0.092 0.000 0.799 455 E CB 0.497 30.212 29.700 0.025 0.000 1.088 455 E HN 0.631 nan 8.360 nan 0.000 0.397 456 N N 2.703 121.459 118.700 0.094 0.000 2.492 456 N HA 0.129 4.869 4.740 -0.001 0.000 0.260 456 N C -1.060 174.576 175.510 0.209 0.000 1.215 456 N CA 0.148 53.269 53.050 0.119 0.000 0.923 456 N CB 1.676 40.187 38.487 0.041 0.000 1.092 456 N HN 0.227 nan 8.380 nan 0.000 0.448 457 V N 3.517 123.570 119.914 0.232 0.000 2.971 457 V HA 0.341 4.460 4.120 -0.001 0.000 0.309 457 V C -2.387 173.798 176.094 0.152 0.000 1.130 457 V CA -1.963 60.456 62.300 0.197 0.000 0.964 457 V CB 2.566 34.482 31.823 0.156 0.000 1.029 457 V HN 0.493 nan 8.190 nan 0.000 0.427 458 P HA 0.316 nan 4.420 nan 0.000 0.267 458 P C -1.118 176.183 177.300 0.001 0.000 1.209 458 P CA 0.270 63.310 63.100 -0.100 0.000 0.763 458 P CB 0.696 32.267 31.700 -0.215 0.000 0.816 459 A N 4.262 127.116 122.820 0.057 0.000 2.288 459 A HA 0.614 4.933 4.320 -0.001 0.000 0.320 459 A C -0.830 176.812 177.584 0.097 0.000 1.217 459 A CA -0.388 51.698 52.037 0.081 0.000 0.840 459 A CB 0.088 19.164 19.000 0.126 0.000 1.179 459 A HN 0.449 nan 8.150 nan 0.000 0.504 460 L N 1.618 122.883 121.223 0.070 0.000 2.481 460 L HA 0.589 4.928 4.340 -0.001 0.000 0.255 460 L C -0.158 176.747 176.870 0.059 0.000 1.192 460 L CA -0.877 53.999 54.840 0.060 0.000 0.924 460 L CB -0.225 41.849 42.059 0.024 0.000 1.179 460 L HN 0.499 nan 8.230 nan 0.000 0.491 461 T N -2.822 111.792 114.554 0.100 0.000 2.876 461 T HA 0.555 4.904 4.350 -0.001 0.000 0.289 461 T C -0.656 174.090 174.700 0.077 0.000 1.014 461 T CA -0.521 61.621 62.100 0.069 0.000 0.986 461 T CB 2.489 71.391 68.868 0.056 0.000 1.021 461 T HN 0.300 nan 8.240 nan 0.000 0.458 462 D N 0.367 120.765 120.400 -0.004 0.000 2.336 462 D HA 0.185 4.824 4.640 -0.001 0.000 0.249 462 D C 0.409 176.640 176.300 -0.115 0.000 1.213 462 D CA -0.089 53.905 54.000 -0.010 0.000 0.870 462 D CB 0.676 41.463 40.800 -0.020 0.000 1.076 462 D HN 0.622 nan 8.370 nan 0.000 0.483 463 H N 2.102 121.138 119.070 -0.057 0.000 2.548 463 H HA 0.278 4.833 4.556 -0.001 0.000 0.268 463 H C 1.409 176.720 175.328 -0.028 0.000 0.975 463 H CA 0.796 56.822 56.048 -0.038 0.000 1.195 463 H CB 0.240 29.950 29.762 -0.086 0.000 1.397 463 H HN 0.689 nan 8.280 nan 0.000 0.572 464 G N -0.389 108.421 108.800 0.017 0.000 2.548 464 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.208 464 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.208 464 G C -0.520 174.386 174.900 0.011 0.000 1.308 464 G CA -0.402 44.701 45.100 0.005 0.000 0.924 464 G HN 0.250 nan 8.290 nan 0.000 0.540 465 T N 1.200 115.758 114.554 0.007 0.000 2.756 465 T HA 0.643 4.992 4.350 -0.001 0.000 0.290 465 T C 0.300 175.005 174.700 0.008 0.000 0.985 465 T CA -0.248 61.857 62.100 0.007 0.000 0.955 465 T CB 1.054 69.928 68.868 0.010 0.000 0.930 465 T HN 0.633 nan 8.240 nan 0.000 0.451 466 L N 4.775 126.001 121.223 0.004 0.000 2.330 466 L HA 0.573 4.913 4.340 -0.001 0.000 0.271 466 L C -2.098 174.776 176.870 0.007 0.000 1.013 466 L CA -2.815 52.024 54.840 -0.003 0.000 0.816 466 L CB 1.453 43.501 42.059 -0.019 0.000 1.287 466 L HN 0.343 nan 8.230 nan 0.000 0.435 467 P HA 0.125 nan 4.420 nan 0.000 0.271 467 P C -1.176 176.140 177.300 0.027 0.000 1.218 467 P CA -0.262 62.848 63.100 0.018 0.000 0.780 467 P CB 1.382 33.071 31.700 -0.019 0.000 0.901 468 L N 2.911 124.183 121.223 0.082 0.000 2.385 468 L HA 0.429 4.768 4.340 -0.001 0.000 0.273 468 L C 0.275 177.201 176.870 0.095 0.000 0.990 468 L CA -1.099 53.781 54.840 0.066 0.000 0.821 468 L CB 1.478 43.582 42.059 0.075 0.000 1.279 468 L HN 0.387 nan 8.230 nan 0.000 0.412 469 R N 2.336 122.856 120.500 0.032 0.000 2.490 469 R HA 0.193 4.532 4.340 -0.001 0.000 0.280 469 R C -0.589 175.721 176.300 0.016 0.000 1.077 469 R CA -0.013 56.111 56.100 0.039 0.000 1.065 469 R CB 0.454 30.756 30.300 0.003 0.000 1.003 469 R HN 0.717 nan 8.270 nan 0.000 0.470 470 N N 0.655 119.383 118.700 0.046 0.000 2.314 470 N HA -0.000 4.739 4.740 -0.001 0.000 0.200 470 N C -1.046 174.438 175.510 -0.042 0.000 1.135 470 N CA -0.031 53.025 53.050 0.009 0.000 0.835 470 N CB 0.791 39.349 38.487 0.118 0.000 0.989 470 N HN 0.603 nan 8.380 nan 0.000 0.478 471 S N 0.242 115.917 115.700 -0.042 0.000 2.620 471 S HA 0.429 4.899 4.470 -0.001 0.000 0.244 471 S C -0.617 173.950 174.600 -0.055 0.000 1.192 471 S CA -0.866 57.306 58.200 -0.047 0.000 1.148 471 S CB 0.183 63.366 63.200 -0.028 0.000 1.106 471 S HN 0.102 nan 8.310 nan 0.000 0.474 472 I N 2.178 122.706 120.570 -0.070 0.000 2.328 472 I HA 0.500 4.670 4.170 -0.001 0.000 0.287 472 I C 1.021 177.101 176.117 -0.062 0.000 1.012 472 I CA -0.777 60.478 61.300 -0.075 0.000 1.195 472 I CB 0.857 38.798 38.000 -0.098 0.000 1.350 472 I HN 0.764 nan 8.210 nan 0.000 0.464 473 G N 3.649 112.414 108.800 -0.058 0.000 2.484 473 G HA2 0.202 4.161 3.960 -0.001 0.000 0.235 473 G HA3 0.202 4.161 3.960 -0.001 0.000 0.235 473 G C 0.966 175.837 174.900 -0.048 0.000 1.282 473 G CA -0.326 44.745 45.100 -0.049 0.000 0.857 473 G HN 0.928 nan 8.290 nan 0.000 0.571 474 G N -0.627 108.151 108.800 -0.037 0.000 3.234 474 G HA2 0.316 4.276 3.960 -0.001 0.000 0.221 474 G HA3 0.316 4.276 3.960 -0.001 0.000 0.221 474 G C 0.352 175.237 174.900 -0.024 0.000 1.229 474 G CA 0.702 45.782 45.100 -0.034 0.000 0.909 474 G HN 1.362 nan 8.290 nan 0.000 0.510 475 V N -2.949 116.945 119.914 -0.032 0.000 2.666 475 V HA 0.352 4.471 4.120 -0.001 0.000 0.261 475 V C -0.693 175.372 176.094 -0.048 0.000 0.892 475 V CA -1.268 61.017 62.300 -0.025 0.000 0.937 475 V CB 0.376 32.189 31.823 -0.016 0.000 1.063 475 V HN -0.018 nan 8.190 nan 0.000 0.494 476 Q N 1.907 121.671 119.800 -0.060 0.000 2.306 476 Q HA 0.513 4.852 4.340 -0.001 0.000 0.241 476 Q C -0.284 175.639 176.000 -0.127 0.000 0.948 476 Q CA -0.028 55.716 55.803 -0.098 0.000 0.886 476 Q CB 2.234 30.910 28.738 -0.102 0.000 1.227 476 Q HN 0.722 nan 8.270 nan 0.000 0.457 477 R N 0.788 121.189 120.500 -0.166 0.000 2.338 477 R HA 0.492 4.831 4.340 -0.001 0.000 0.317 477 R C -1.114 175.041 176.300 -0.242 0.000 0.968 477 R CA -0.403 55.582 56.100 -0.192 0.000 0.849 477 R CB 0.996 31.202 30.300 -0.158 0.000 1.128 477 R HN 0.307 nan 8.270 nan 0.000 0.448 478 V N 2.940 122.606 119.914 -0.413 0.000 2.459 478 V HA 0.487 4.606 4.120 -0.001 0.000 0.295 478 V C -0.205 175.745 176.094 -0.240 0.000 1.029 478 V CA -0.585 61.468 62.300 -0.412 0.000 0.874 478 V CB 1.932 33.259 31.823 -0.827 0.000 0.985 478 V HN 0.768 nan 8.190 nan 0.000 0.438 479 T N 5.730 120.276 114.554 -0.014 0.000 3.031 479 T HA 0.469 4.818 4.350 -0.001 0.000 0.305 479 T C -0.546 174.150 174.700 -0.006 0.000 0.985 479 T CA -0.252 61.876 62.100 0.047 0.000 1.008 479 T CB 0.767 69.733 68.868 0.163 0.000 1.005 479 T HN 0.421 nan 8.240 nan 0.000 0.444 480 I N 4.821 125.328 120.570 -0.105 0.000 2.282 480 I HA 0.241 4.410 4.170 -0.001 0.000 0.290 480 I C 1.347 177.396 176.117 -0.115 0.000 1.090 480 I CA -0.570 60.583 61.300 -0.244 0.000 1.231 480 I CB -0.192 37.593 38.000 -0.357 0.000 1.434 480 I HN 0.616 nan 8.210 nan 0.000 0.487 481 T N 2.089 116.630 114.554 -0.023 0.000 2.847 481 T HA 0.348 4.697 4.350 -0.001 0.000 0.279 481 T C 0.071 174.796 174.700 0.042 0.000 0.984 481 T CA -0.733 61.383 62.100 0.026 0.000 0.988 481 T CB 2.191 71.136 68.868 0.129 0.000 1.040 481 T HN 0.613 nan 8.240 nan 0.000 0.528 482 D N -0.203 120.208 120.400 0.019 0.000 2.564 482 D HA 0.351 4.990 4.640 -0.001 0.000 0.273 482 D C 1.363 177.661 176.300 -0.004 0.000 1.192 482 D CA -0.567 53.417 54.000 -0.027 0.000 1.080 482 D CB 1.160 41.953 40.800 -0.012 0.000 1.160 482 D HN 0.635 nan 8.370 nan 0.000 0.607 483 A N -0.602 122.158 122.820 -0.100 0.000 2.225 483 A HA -0.084 4.236 4.320 -0.001 0.000 0.215 483 A C 1.682 179.332 177.584 0.111 0.000 1.164 483 A CA 0.739 52.725 52.037 -0.084 0.000 0.710 483 A CB -0.503 18.444 19.000 -0.088 0.000 0.780 483 A HN 0.482 nan 8.150 nan 0.000 0.473 484 R N -1.591 118.989 120.500 0.133 0.000 2.662 484 R HA 0.260 4.599 4.340 -0.001 0.000 0.396 484 R C -0.230 176.143 176.300 0.121 0.000 1.096 484 R CA -0.430 55.751 56.100 0.134 0.000 1.081 484 R CB 0.178 30.561 30.300 0.138 0.000 1.382 484 R HN 0.384 nan 8.270 nan 0.000 0.580 485 R N 1.807 122.402 120.500 0.158 0.000 3.184 485 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 485 R C -0.728 175.572 176.300 0.001 0.000 0.907 485 R CA 0.900 57.061 56.100 0.101 0.000 0.618 485 R CB -0.687 29.659 30.300 0.076 0.000 1.016 485 R HN 0.175 nan 8.270 nan 0.000 0.469 486 R N -0.528 119.951 120.500 -0.035 0.000 2.803 486 R HA 0.261 4.600 4.340 -0.001 0.000 0.276 486 R C 0.095 176.243 176.300 -0.253 0.000 0.978 486 R CA -0.732 55.282 56.100 -0.143 0.000 0.939 486 R CB 1.660 31.868 30.300 -0.153 0.000 1.179 486 R HN 0.098 nan 8.270 nan 0.000 0.472 487 T N -0.104 114.291 114.554 -0.265 0.000 2.930 487 T HA 0.000 4.350 4.350 -0.001 0.000 0.306 487 T C 0.036 174.499 174.700 -0.394 0.000 1.045 487 T CA -0.094 61.857 62.100 -0.247 0.000 1.134 487 T CB 0.136 68.901 68.868 -0.171 0.000 0.961 487 T HN 0.591 nan 8.240 nan 0.000 0.545 488 C N 8.505 127.640 119.300 -0.275 0.000 2.265 488 C HA 0.617 5.076 4.460 -0.001 0.000 0.332 488 C C -1.996 172.914 174.990 -0.134 0.000 1.248 488 C CA -1.803 57.070 59.018 -0.240 0.000 1.727 488 C CB 0.084 27.764 27.740 -0.101 0.000 2.348 488 C HN 0.770 nan 8.230 nan 0.000 0.519 489 P HA 0.232 nan 4.420 nan 0.000 0.243 489 P C -0.621 176.440 177.300 -0.398 0.000 1.672 489 P CA 0.351 63.296 63.100 -0.258 0.000 1.000 489 P CB -0.327 31.178 31.700 -0.326 0.000 1.562 490 Y N -2.122 118.128 120.300 -0.083 0.000 2.527 490 Y HA 0.169 4.718 4.550 -0.001 0.000 0.247 490 Y C 0.811 176.703 175.900 -0.014 0.000 1.138 490 Y CA -0.249 57.816 58.100 -0.058 0.000 1.228 490 Y CB 0.749 39.192 38.460 -0.028 0.000 1.252 490 Y HN -0.299 nan 8.280 nan 0.000 0.531 491 V N 1.609 121.579 119.914 0.093 0.000 2.370 491 V HA -0.047 4.072 4.120 -0.001 0.000 0.257 491 V C 0.505 176.664 176.094 0.109 0.000 1.064 491 V CA 0.408 62.765 62.300 0.095 0.000 0.975 491 V CB -0.340 31.516 31.823 0.055 0.000 1.067 491 V HN 0.455 nan 8.190 nan 0.000 0.485 492 Y N 3.177 123.419 120.300 -0.096 0.000 2.365 492 Y HA 0.123 4.672 4.550 -0.001 0.000 0.293 492 Y C 1.529 177.054 175.900 -0.625 0.000 1.119 492 Y CA 0.541 58.488 58.100 -0.257 0.000 1.203 492 Y CB 0.641 39.000 38.460 -0.168 0.000 1.026 492 Y HN 0.408 nan 8.280 nan 0.000 0.549 493 K N 0.674 121.004 120.400 -0.117 0.000 2.579 493 K HA 0.613 4.932 4.320 -0.001 0.000 0.250 493 K C -1.508 175.129 176.600 0.063 0.000 0.952 493 K CA -0.407 55.804 56.287 -0.126 0.000 0.857 493 K CB 1.194 33.687 32.500 -0.012 0.000 1.123 493 K HN 0.015 nan 8.250 nan 0.000 0.433 494 A N 4.077 126.961 122.820 0.107 0.000 2.355 494 A HA 0.899 5.218 4.320 -0.001 0.000 0.324 494 A C -1.571 176.254 177.584 0.403 0.000 1.117 494 A CA -0.668 51.578 52.037 0.350 0.000 0.785 494 A CB 0.904 20.168 19.000 0.441 0.000 1.254 494 A HN 0.654 nan 8.150 nan 0.000 0.453 495 L N 0.399 121.884 121.223 0.437 0.000 2.469 495 L HA 0.804 5.143 4.340 -0.001 0.000 0.256 495 L C -0.066 176.894 176.870 0.149 0.000 1.006 495 L CA 0.066 55.075 54.840 0.281 0.000 0.832 495 L CB 2.619 44.780 42.059 0.171 0.000 1.421 495 L HN 1.006 nan 8.230 nan 0.000 0.410 496 G N 2.463 111.323 108.800 0.100 0.000 2.741 496 G HA2 0.658 4.617 3.960 -0.001 0.000 0.293 496 G HA3 0.658 4.617 3.960 -0.001 0.000 0.293 496 G C -1.732 173.175 174.900 0.011 0.000 1.457 496 G CA -0.235 44.846 45.100 -0.032 0.000 1.098 496 G HN 0.426 nan 8.290 nan 0.000 0.536 497 I N 2.359 122.895 120.570 -0.057 0.000 2.410 497 I HA 0.372 4.541 4.170 -0.001 0.000 0.286 497 I C -0.411 175.613 176.117 -0.155 0.000 1.009 497 I CA -1.010 60.239 61.300 -0.085 0.000 1.111 497 I CB 2.184 40.165 38.000 -0.032 0.000 1.262 497 I HN 0.163 nan 8.210 nan 0.000 0.443 498 V N 3.959 123.748 119.914 -0.208 0.000 2.513 498 V HA 0.477 4.596 4.120 -0.001 0.000 0.299 498 V C -0.012 175.961 176.094 -0.202 0.000 1.035 498 V CA -0.582 61.608 62.300 -0.183 0.000 0.889 498 V CB 1.640 33.364 31.823 -0.165 0.000 0.988 498 V HN 0.736 nan 8.190 nan 0.000 0.440 499 S N 5.436 121.055 115.700 -0.135 0.000 2.406 499 S HA 0.391 4.860 4.470 -0.001 0.000 0.224 499 S C -2.602 171.970 174.600 -0.047 0.000 1.426 499 S CA -1.007 57.130 58.200 -0.106 0.000 1.179 499 S CB 0.827 63.984 63.200 -0.072 0.000 1.042 499 S HN 0.665 nan 8.310 nan 0.000 0.479 500 P HA 0.309 nan 4.420 nan 0.000 0.271 500 P C -0.545 176.876 177.300 0.201 0.000 1.216 500 P CA -0.330 62.777 63.100 0.012 0.000 0.776 500 P CB 0.573 32.152 31.700 -0.202 0.000 0.881 501 R N 0.542 121.300 120.500 0.430 0.000 2.663 501 R HA 0.560 4.899 4.340 -0.001 0.000 0.267 501 R C -0.567 175.893 176.300 0.267 0.000 1.038 501 R CA -1.191 55.153 56.100 0.406 0.000 0.886 501 R CB 0.360 30.757 30.300 0.162 0.000 1.249 501 R HN 0.128 nan 8.270 nan 0.000 0.463 502 V N 0.614 120.452 119.914 -0.125 0.000 3.051 502 V HA 0.183 4.302 4.120 -0.001 0.000 0.306 502 V C 0.346 176.316 176.094 -0.206 0.000 1.083 502 V CA -0.527 61.498 62.300 -0.460 0.000 1.104 502 V CB 0.565 32.103 31.823 -0.474 0.000 1.027 502 V HN 0.668 nan 8.190 nan 0.000 0.483 503 L N 0.793 121.885 121.223 -0.219 0.000 3.195 503 L HA 0.276 4.616 4.340 -0.001 0.000 0.290 503 L C 0.917 177.740 176.870 -0.078 0.000 1.092 503 L CA 1.231 56.013 54.840 -0.096 0.000 1.094 503 L CB 0.077 42.117 42.059 -0.031 0.000 1.743 503 L HN 1.062 nan 8.230 nan 0.000 0.579 504 S N -2.206 113.434 115.700 -0.100 0.000 4.078 504 S HA 0.752 5.221 4.470 -0.001 0.000 0.290 504 S C -0.139 174.405 174.600 -0.094 0.000 1.069 504 S CA -0.260 57.907 58.200 -0.055 0.000 1.246 504 S CB 2.445 65.667 63.200 0.036 0.000 1.659 504 S HN -0.044 nan 8.310 nan 0.000 0.624 505 S N -0.594 115.072 115.700 -0.057 0.000 3.003 505 S HA 0.685 5.154 4.470 -0.001 0.000 0.313 505 S C -1.673 172.887 174.600 -0.065 0.000 1.230 505 S CA -0.820 57.328 58.200 -0.085 0.000 0.977 505 S CB 1.033 64.196 63.200 -0.062 0.000 1.340 505 S HN 0.542 nan 8.310 nan 0.000 0.608 506 R N 1.416 121.879 120.500 -0.063 0.000 2.396 506 R HA 0.743 5.082 4.340 -0.001 0.000 0.292 506 R C -0.122 176.175 176.300 -0.006 0.000 1.240 506 R CA 0.667 56.744 56.100 -0.038 0.000 1.270 506 R CB 0.533 30.789 30.300 -0.074 0.000 1.108 506 R HN 0.983 nan 8.270 nan 0.000 0.573 507 T N 0.000 114.562 114.554 0.014 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