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 1fj4_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 R N 1.236 121.736 120.500 0.001 0.000 2.340 3 R HA 0.501 4.877 4.340 0.060 0.000 0.300 3 R C -0.802 175.491 176.300 -0.012 0.000 1.069 3 R CA -0.016 56.082 56.100 -0.002 0.000 0.984 3 R CB 1.486 31.784 30.300 -0.003 0.000 1.003 3 R HN 0.225 nan 8.270 nan 0.000 0.459 4 A N 2.973 125.783 122.820 -0.017 0.000 2.331 4 A HA 0.617 4.972 4.320 0.060 0.000 0.320 4 A C -0.409 177.155 177.584 -0.033 0.000 1.138 4 A CA -0.696 51.321 52.037 -0.034 0.000 0.790 4 A CB 1.152 20.124 19.000 -0.046 0.000 1.206 4 A HN 0.541 nan 8.150 nan 0.000 0.470 5 V N -0.030 119.860 119.914 -0.039 0.000 3.001 5 V HA 0.714 4.869 4.120 0.060 0.000 0.314 5 V C -0.706 175.367 176.094 -0.036 0.000 1.099 5 V CA -1.084 61.196 62.300 -0.034 0.000 0.989 5 V CB 1.790 33.592 31.823 -0.035 0.000 1.040 5 V HN 0.611 nan 8.190 nan 0.000 0.434 6 I N 3.156 123.721 120.570 -0.008 0.000 2.304 6 I HA 0.397 4.603 4.170 0.060 0.000 0.291 6 I C 1.124 177.309 176.117 0.114 0.000 1.018 6 I CA 0.178 61.492 61.300 0.023 0.000 1.260 6 I CB 0.939 38.948 38.000 0.014 0.000 1.390 6 I HN 1.029 nan 8.210 nan 0.000 0.475 7 T N 1.322 115.925 114.554 0.082 0.000 3.129 7 T HA 0.552 4.938 4.350 0.060 0.000 0.267 7 T C 0.487 175.313 174.700 0.209 0.000 1.018 7 T CA -0.395 61.760 62.100 0.090 0.000 0.903 7 T CB 0.243 69.117 68.868 0.010 0.000 1.067 7 T HN 0.800 nan 8.240 nan 0.000 0.549 8 G N 1.324 110.295 108.800 0.285 0.000 2.473 8 G HA2 0.512 4.507 3.960 0.060 0.000 0.298 8 G HA3 0.512 4.507 3.960 0.060 0.000 0.298 8 G C -2.022 172.938 174.900 0.100 0.000 1.575 8 G CA -0.916 44.349 45.100 0.276 0.000 0.846 8 G HN 0.687 nan 8.290 nan 0.000 0.585 9 L N -1.075 120.178 121.223 0.050 0.000 2.469 9 L HA 1.066 5.441 4.340 0.060 0.000 0.256 9 L C 0.006 176.854 176.870 -0.037 0.000 1.006 9 L CA -0.816 53.981 54.840 -0.071 0.000 0.832 9 L CB 1.893 43.810 42.059 -0.236 0.000 1.421 9 L HN 1.316 nan 8.230 nan 0.000 0.410 10 G N 0.790 109.555 108.800 -0.059 0.000 2.706 10 G HA2 0.781 4.776 3.960 0.060 0.000 0.297 10 G HA3 0.781 4.776 3.960 0.060 0.000 0.297 10 G C -2.025 172.845 174.900 -0.049 0.000 1.403 10 G CA -0.672 44.401 45.100 -0.044 0.000 0.954 10 G HN 0.999 nan 8.290 nan 0.000 0.500 11 I N 0.878 121.431 120.570 -0.028 0.000 2.743 11 I HA 0.532 4.737 4.170 0.060 0.000 0.292 11 I C -1.559 174.547 176.117 -0.019 0.000 1.343 11 I CA -0.870 60.411 61.300 -0.031 0.000 1.038 11 I CB 2.245 40.228 38.000 -0.028 0.000 1.311 11 I HN 0.339 nan 8.210 nan 0.000 0.426 12 V N 6.738 126.624 119.914 -0.047 0.000 2.380 12 V HA 0.599 4.755 4.120 0.060 0.000 0.286 12 V C -0.208 175.790 176.094 -0.161 0.000 1.015 12 V CA -0.153 62.094 62.300 -0.089 0.000 0.834 12 V CB 1.302 33.071 31.823 -0.091 0.000 1.009 12 V HN 0.820 nan 8.190 nan 0.000 0.428 13 S N 2.436 118.071 115.700 -0.108 0.000 2.732 13 S HA 0.432 4.938 4.470 0.060 0.000 0.293 13 S C 1.154 175.698 174.600 -0.092 0.000 1.159 13 S CA 0.116 58.256 58.200 -0.100 0.000 0.847 13 S CB 1.736 64.954 63.200 0.030 0.000 1.169 13 S HN 0.887 nan 8.310 nan 0.000 0.501 14 S N 0.321 115.975 115.700 -0.076 0.000 2.469 14 S HA -0.078 4.428 4.470 0.060 0.000 0.238 14 S C 1.390 175.969 174.600 -0.035 0.000 0.998 14 S CA 1.102 59.265 58.200 -0.062 0.000 0.957 14 S CB -1.153 62.022 63.200 -0.041 0.000 0.764 14 S HN 1.069 nan 8.310 nan 0.000 0.514 15 I N -2.834 117.718 120.570 -0.029 0.000 4.009 15 I HA 0.681 4.886 4.170 0.060 0.000 0.331 15 I C 0.524 176.623 176.117 -0.029 0.000 1.462 15 I CA -0.426 60.849 61.300 -0.040 0.000 1.117 15 I CB 0.421 38.369 38.000 -0.087 0.000 1.091 15 I HN 0.282 nan 8.210 nan 0.000 0.410 16 G N 1.039 109.829 108.800 -0.017 0.000 2.378 16 G HA2 0.062 4.058 3.960 0.060 0.000 0.302 16 G HA3 0.062 4.058 3.960 0.060 0.000 0.302 16 G C -0.906 173.989 174.900 -0.009 0.000 1.669 16 G CA -0.628 44.467 45.100 -0.008 0.000 0.920 16 G HN -0.018 nan 8.290 nan 0.000 0.697 17 N N 0.277 118.972 118.700 -0.008 0.000 2.270 17 N HA 0.113 4.889 4.740 0.060 0.000 0.198 17 N C 0.302 175.816 175.510 0.007 0.000 1.117 17 N CA 0.493 53.538 53.050 -0.008 0.000 0.845 17 N CB 0.334 38.820 38.487 -0.001 0.000 0.980 17 N HN 0.834 nan 8.380 nan 0.000 0.486 18 N N -1.635 117.073 118.700 0.013 0.000 3.127 18 N HA -0.028 4.747 4.740 0.060 0.000 0.239 18 N C 0.388 175.917 175.510 0.033 0.000 1.407 18 N CA -0.648 52.415 53.050 0.021 0.000 0.891 18 N CB 0.543 39.042 38.487 0.021 0.000 1.447 18 N HN -0.148 nan 8.380 nan 0.000 0.507 19 Q N -0.546 119.279 119.800 0.043 0.000 2.234 19 Q HA -0.185 4.191 4.340 0.060 0.000 0.206 19 Q C 0.762 176.797 176.000 0.059 0.000 0.980 19 Q CA 1.901 57.743 55.803 0.066 0.000 0.869 19 Q CB -0.223 28.563 28.738 0.079 0.000 0.912 19 Q HN 0.693 nan 8.270 nan 0.000 0.436 20 Q N 0.884 120.704 119.800 0.034 0.000 2.049 20 Q HA -0.078 4.298 4.340 0.060 0.000 0.198 20 Q C 1.867 177.854 176.000 -0.022 0.000 0.971 20 Q CA 1.757 57.560 55.803 -0.000 0.000 0.833 20 Q CB 0.084 28.821 28.738 -0.002 0.000 0.896 20 Q HN 0.560 nan 8.270 nan 0.000 0.434 21 E N -0.199 119.995 120.200 -0.010 0.000 2.077 21 E HA -0.147 4.239 4.350 0.060 0.000 0.193 21 E C 2.000 178.587 176.600 -0.022 0.000 0.989 21 E CA 1.257 57.645 56.400 -0.020 0.000 0.800 21 E CB 0.001 29.695 29.700 -0.010 0.000 0.746 21 E HN 0.112 nan 8.360 nan 0.000 0.452 22 V N 1.918 121.836 119.914 0.007 0.000 2.343 22 V HA -0.249 3.907 4.120 0.060 0.000 0.247 22 V C 2.315 178.408 176.094 -0.003 0.000 1.051 22 V CA 1.290 63.602 62.300 0.018 0.000 1.036 22 V CB -0.403 31.490 31.823 0.116 0.000 0.654 22 V HN 0.346 nan 8.190 nan 0.000 0.451 23 L N -0.105 121.120 121.223 0.004 0.000 2.012 23 L HA -0.227 4.149 4.340 0.060 0.000 0.210 23 L C 2.635 179.428 176.870 -0.129 0.000 1.073 23 L CA 2.133 56.952 54.840 -0.035 0.000 0.748 23 L CB -0.683 41.293 42.059 -0.138 0.000 0.891 23 L HN 0.398 nan 8.230 nan 0.000 0.431 24 A N -0.571 122.174 122.820 -0.125 0.000 1.859 24 A HA -0.254 4.101 4.320 0.060 0.000 0.217 24 A C 2.373 179.884 177.584 -0.123 0.000 1.198 24 A CA 2.371 54.326 52.037 -0.136 0.000 0.629 24 A CB -0.963 17.980 19.000 -0.096 0.000 0.830 24 A HN 0.532 nan 8.150 nan 0.000 0.446 25 S N 0.012 115.657 115.700 -0.091 0.000 2.359 25 S HA -0.158 4.347 4.470 0.060 0.000 0.224 25 S C 1.861 176.406 174.600 -0.091 0.000 1.035 25 S CA 1.627 59.776 58.200 -0.086 0.000 1.018 25 S CB -0.602 62.546 63.200 -0.085 0.000 0.876 25 S HN 0.473 nan 8.310 nan 0.000 0.448 26 L N 0.805 121.978 121.223 -0.083 0.000 1.989 26 L HA -0.117 4.258 4.340 0.060 0.000 0.211 26 L C 2.849 179.736 176.870 0.028 0.000 1.071 26 L CA 1.408 56.244 54.840 -0.006 0.000 0.749 26 L CB -0.448 41.695 42.059 0.140 0.000 0.890 26 L HN 0.209 nan 8.230 nan 0.000 0.431 27 R N -0.212 120.180 120.500 -0.180 0.000 2.148 27 R HA -0.183 4.193 4.340 0.060 0.000 0.227 27 R C 2.147 178.341 176.300 -0.178 0.000 1.103 27 R CA 1.266 57.141 56.100 -0.374 0.000 0.983 27 R CB -0.017 29.862 30.300 -0.702 0.000 0.874 27 R HN 0.283 nan 8.270 nan 0.000 0.451 28 E N -0.498 119.622 120.200 -0.133 0.000 2.299 28 E HA -0.036 4.350 4.350 0.060 0.000 0.193 28 E C 0.742 177.309 176.600 -0.054 0.000 0.998 28 E CA 0.982 57.329 56.400 -0.089 0.000 0.851 28 E CB 0.174 29.824 29.700 -0.083 0.000 0.795 28 E HN 0.344 nan 8.360 nan 0.000 0.492 29 G N 1.334 110.108 108.800 -0.044 0.000 2.198 29 G HA2 -0.388 3.608 3.960 0.060 0.000 0.257 29 G HA3 -0.388 3.608 3.960 0.060 0.000 0.257 29 G C 0.051 174.930 174.900 -0.035 0.000 1.042 29 G CA 0.380 45.463 45.100 -0.028 0.000 0.791 29 G HN 0.444 nan 8.290 nan 0.000 0.502 30 R N 0.201 120.673 120.500 -0.046 0.000 2.340 30 R HA 0.537 4.912 4.340 0.060 0.000 0.300 30 R C 0.470 176.746 176.300 -0.040 0.000 1.069 30 R CA 0.238 56.314 56.100 -0.040 0.000 0.984 30 R CB 0.651 30.924 30.300 -0.043 0.000 1.003 30 R HN 0.174 nan 8.270 nan 0.000 0.459 31 S N 2.074 117.761 115.700 -0.022 0.000 2.565 31 S HA 0.307 4.813 4.470 0.060 0.000 0.274 31 S C 0.795 175.393 174.600 -0.002 0.000 1.309 31 S CA -0.249 57.943 58.200 -0.013 0.000 1.043 31 S CB 1.189 64.390 63.200 0.002 0.000 0.939 31 S HN 0.813 nan 8.310 nan 0.000 0.504 32 G N 3.902 112.702 108.800 0.000 0.000 3.393 32 G HA2 0.231 4.227 3.960 0.060 0.000 0.255 32 G HA3 0.231 4.227 3.960 0.060 0.000 0.255 32 G C 0.092 175.020 174.900 0.046 0.000 1.097 32 G CA -0.231 44.876 45.100 0.011 0.000 0.780 32 G HN 0.588 nan 8.290 nan 0.000 0.540 33 I N 2.603 123.211 120.570 0.063 0.000 2.395 33 I HA 0.381 4.587 4.170 0.060 0.000 0.289 33 I C 0.658 176.858 176.117 0.138 0.000 1.023 33 I CA -0.335 61.031 61.300 0.109 0.000 1.350 33 I CB 0.471 38.531 38.000 0.099 0.000 1.409 33 I HN 0.079 nan 8.210 nan 0.000 0.507 34 T N 2.634 117.308 114.554 0.200 0.000 2.865 34 T HA 0.557 4.942 4.350 0.060 0.000 0.294 34 T C -0.569 174.285 174.700 0.256 0.000 1.119 34 T CA -0.750 61.485 62.100 0.226 0.000 1.007 34 T CB 1.838 70.847 68.868 0.236 0.000 1.225 34 T HN 0.241 nan 8.240 nan 0.000 0.515 35 F N 1.620 121.635 119.950 0.108 0.000 2.429 35 F HA 0.587 5.152 4.527 0.063 0.000 0.348 35 F C 0.402 176.195 175.800 -0.012 0.000 1.109 35 F CA -0.184 57.848 58.000 0.053 0.000 1.232 35 F CB 1.002 40.024 39.000 0.037 0.000 1.157 35 F HN 0.716 nan 8.300 nan 0.000 0.564 36 S N 4.485 119.506 115.700 -1.131 0.000 2.449 36 S HA 0.223 4.728 4.470 0.060 0.000 0.310 36 S C 0.358 174.148 174.600 -1.351 0.000 1.096 36 S CA -0.642 56.839 58.200 -1.198 0.000 1.095 36 S CB 1.666 63.811 63.200 -1.758 0.000 1.007 36 S HN 0.900 nan 8.310 nan 0.000 0.474 37 Q N 3.487 122.858 119.800 -0.715 0.000 2.163 37 Q HA 0.032 4.407 4.340 0.060 0.000 0.198 37 Q C 1.819 177.580 176.000 -0.397 0.000 0.954 37 Q CA 2.019 57.597 55.803 -0.376 0.000 0.851 37 Q CB -0.222 28.497 28.738 -0.032 0.000 0.928 37 Q HN 0.935 nan 8.270 nan 0.000 0.459 38 E N -0.150 119.798 120.200 -0.421 0.000 2.070 38 E HA -0.220 4.166 4.350 0.060 0.000 0.197 38 E C 1.690 178.110 176.600 -0.301 0.000 1.004 38 E CA 1.561 57.800 56.400 -0.269 0.000 0.805 38 E CB -0.302 29.333 29.700 -0.109 0.000 0.744 38 E HN 0.464 nan 8.360 nan 0.000 0.451 39 L N 0.375 121.306 121.223 -0.487 0.000 2.027 39 L HA -0.134 4.241 4.340 0.060 0.000 0.206 39 L C 2.864 179.560 176.870 -0.291 0.000 1.074 39 L CA 1.699 56.354 54.840 -0.307 0.000 0.745 39 L CB -0.575 41.245 42.059 -0.398 0.000 0.898 39 L HN 0.184 nan 8.230 nan 0.000 0.433 40 K N 0.480 120.577 120.400 -0.506 0.000 2.063 40 K HA -0.228 4.128 4.320 0.060 0.000 0.208 40 K C 1.650 178.021 176.600 -0.383 0.000 1.048 40 K CA 1.937 57.808 56.287 -0.693 0.000 0.928 40 K CB -0.092 31.952 32.500 -0.760 0.000 0.713 40 K HN 0.114 nan 8.250 nan 0.000 0.442 41 D N -0.056 120.155 120.400 -0.316 0.000 2.144 41 D HA -0.135 4.540 4.640 0.060 0.000 0.199 41 D C 1.927 178.043 176.300 -0.308 0.000 0.984 41 D CA 1.596 55.442 54.000 -0.257 0.000 0.834 41 D CB -0.241 40.423 40.800 -0.227 0.000 0.955 41 D HN 0.433 nan 8.370 nan 0.000 0.465 42 S N -1.160 114.320 115.700 -0.367 0.000 2.447 42 S HA 0.046 4.551 4.470 0.060 0.000 0.233 42 S C 1.776 176.196 174.600 -0.299 0.000 1.006 42 S CA 1.441 59.333 58.200 -0.513 0.000 0.957 42 S CB 0.193 63.111 63.200 -0.470 0.000 0.773 42 S HN 0.347 nan 8.310 nan 0.000 0.507 43 G N 0.265 108.960 108.800 -0.176 0.000 2.205 43 G HA2 -0.174 3.822 3.960 0.060 0.000 0.180 43 G HA3 -0.174 3.822 3.960 0.060 0.000 0.180 43 G C 0.087 174.989 174.900 0.003 0.000 1.004 43 G CA -0.071 44.977 45.100 -0.087 0.000 0.670 43 G HN 0.461 nan 8.290 nan 0.000 0.496 44 M N 0.013 119.633 119.600 0.032 0.000 2.219 44 M HA 0.305 4.821 4.480 0.060 0.000 0.307 44 M C 1.832 178.249 176.300 0.196 0.000 1.116 44 M CA 0.431 55.795 55.300 0.106 0.000 1.181 44 M CB 0.373 33.042 32.600 0.116 0.000 1.410 44 M HN 0.183 nan 8.290 nan 0.000 0.454 45 R N -0.247 120.302 120.500 0.082 0.000 2.189 45 R HA 0.100 4.476 4.340 0.060 0.000 0.203 45 R C 0.539 176.643 176.300 -0.327 0.000 1.012 45 R CA 0.230 56.304 56.100 -0.042 0.000 1.015 45 R CB 0.239 30.513 30.300 -0.044 0.000 0.938 45 R HN 0.571 nan 8.270 nan 0.000 0.472 46 S N 0.482 116.092 115.700 -0.149 0.000 2.465 46 S HA 0.125 4.630 4.470 0.060 0.000 0.279 46 S C -0.133 174.427 174.600 -0.066 0.000 1.201 46 S CA -0.560 57.538 58.200 -0.171 0.000 1.053 46 S CB 0.284 63.439 63.200 -0.075 0.000 0.953 46 S HN 0.343 nan 8.310 nan 0.000 0.488 47 H N 2.655 121.661 119.070 -0.107 0.000 2.512 47 H HA 0.302 4.893 4.556 0.058 0.000 0.276 47 H C -0.086 175.035 175.328 -0.344 0.000 1.126 47 H CA -0.643 55.227 56.048 -0.297 0.000 1.060 47 H CB 0.446 30.069 29.762 -0.231 0.000 1.646 47 H HN 0.435 nan 8.280 nan 0.000 0.571 48 V N -2.025 117.853 119.914 -0.059 0.000 2.581 48 V HA 0.409 4.565 4.120 0.060 0.000 0.303 48 V C -0.786 175.385 176.094 0.129 0.000 1.041 48 V CA -0.906 61.414 62.300 0.032 0.000 0.907 48 V CB 1.962 33.852 31.823 0.111 0.000 0.994 48 V HN 0.182 nan 8.190 nan 0.000 0.442 49 W N 1.967 123.274 121.300 0.013 0.000 2.781 49 W HA 0.817 5.510 4.660 0.055 0.000 0.345 49 W C 0.462 177.000 176.519 0.033 0.000 1.085 49 W CA -1.048 56.308 57.345 0.019 0.000 1.198 49 W CB 2.541 32.005 29.460 0.006 0.000 1.423 49 W HN 0.921 nan 8.180 nan 0.000 0.532 50 G N 3.490 112.404 108.800 0.189 0.000 4.928 50 G HA2 0.121 4.117 3.960 0.060 0.000 0.321 50 G HA3 0.121 4.117 3.960 0.060 0.000 0.321 50 G C -0.335 174.490 174.900 -0.126 0.000 1.455 50 G CA -0.566 44.561 45.100 0.045 0.000 1.081 50 G HN 0.348 nan 8.290 nan 0.000 0.569 51 N N -0.023 118.579 118.700 -0.163 0.000 2.483 51 N HA 0.251 5.027 4.740 0.060 0.000 0.269 51 N C -0.382 174.999 175.510 -0.214 0.000 1.209 51 N CA -0.476 52.370 53.050 -0.340 0.000 0.969 51 N CB 1.911 40.169 38.487 -0.382 0.000 1.173 51 N HN -0.113 nan 8.380 nan 0.000 0.475 52 V N 1.395 121.153 119.914 -0.260 0.000 2.432 52 V HA 0.118 4.274 4.120 0.060 0.000 0.275 52 V C 0.556 176.586 176.094 -0.106 0.000 1.043 52 V CA -0.627 61.540 62.300 -0.221 0.000 0.925 52 V CB 0.750 32.333 31.823 -0.399 0.000 0.985 52 V HN 0.602 nan 8.190 nan 0.000 0.466 53 K N 6.334 126.698 120.400 -0.060 0.000 2.363 53 K HA 0.469 4.825 4.320 0.060 0.000 0.240 53 K C -0.836 175.765 176.600 0.002 0.000 1.169 53 K CA -0.197 56.083 56.287 -0.012 0.000 1.131 53 K CB 0.519 33.020 32.500 0.002 0.000 1.771 53 K HN 0.517 nan 8.250 nan 0.000 0.380 54 L N -0.395 120.838 121.223 0.016 0.000 2.513 54 L HA 0.394 4.769 4.340 0.060 0.000 0.261 54 L C -1.593 175.310 176.870 0.055 0.000 0.945 54 L CA -0.483 54.377 54.840 0.035 0.000 0.848 54 L CB 2.384 44.464 42.059 0.035 0.000 1.334 54 L HN 0.043 nan 8.230 nan 0.000 0.407 55 D N 2.220 122.648 120.400 0.046 0.000 2.441 55 D HA 0.205 4.881 4.640 0.060 0.000 0.221 55 D C 0.985 177.311 176.300 0.044 0.000 1.156 55 D CA 0.379 54.406 54.000 0.044 0.000 0.896 55 D CB 1.192 42.012 40.800 0.033 0.000 1.028 55 D HN 0.727 nan 8.370 nan 0.000 0.509 56 T N -0.238 114.348 114.554 0.053 0.000 3.160 56 T HA -0.075 4.310 4.350 0.060 0.000 0.257 56 T C 1.709 176.415 174.700 0.009 0.000 1.147 56 T CA 0.369 62.497 62.100 0.046 0.000 1.064 56 T CB -0.207 68.698 68.868 0.062 0.000 0.949 56 T HN 0.225 nan 8.240 nan 0.000 0.526 57 T N 2.353 116.909 114.554 0.003 0.000 2.397 57 T HA -0.180 4.206 4.350 0.060 0.000 0.236 57 T C 1.734 176.416 174.700 -0.031 0.000 1.393 57 T CA 2.136 64.227 62.100 -0.016 0.000 1.148 57 T CB -1.116 67.748 68.868 -0.007 0.000 0.853 57 T HN 0.654 nan 8.240 nan 0.000 0.419 58 G N -0.189 108.600 108.800 -0.019 0.000 3.702 58 G HA2 0.389 4.384 3.960 0.060 0.000 0.288 58 G HA3 0.389 4.384 3.960 0.060 0.000 0.288 58 G C 0.810 175.699 174.900 -0.018 0.000 1.193 58 G CA -0.231 44.852 45.100 -0.027 0.000 0.952 58 G HN 0.252 nan 8.290 nan 0.000 0.544 59 L N 0.200 121.417 121.223 -0.010 0.000 2.240 59 L HA 0.388 4.764 4.340 0.060 0.000 0.211 59 L C 1.099 177.976 176.870 0.011 0.000 1.106 59 L CA 0.789 55.642 54.840 0.022 0.000 0.793 59 L CB -0.157 41.933 42.059 0.052 0.000 0.927 59 L HN 0.184 nan 8.230 nan 0.000 0.446 60 I N -1.007 119.513 120.570 -0.083 0.000 2.569 60 I HA 0.203 4.408 4.170 0.060 0.000 0.296 60 I C -0.464 175.534 176.117 -0.198 0.000 1.028 60 I CA -1.140 60.029 61.300 -0.218 0.000 1.082 60 I CB 1.705 39.423 38.000 -0.470 0.000 1.264 60 I HN -0.158 nan 8.210 nan 0.000 0.429 61 D N 3.710 123.992 120.400 -0.196 0.000 2.488 61 D HA -0.030 4.646 4.640 0.060 0.000 0.238 61 D C 1.126 177.321 176.300 -0.175 0.000 1.138 61 D CA 0.137 54.050 54.000 -0.145 0.000 0.873 61 D CB 0.940 41.673 40.800 -0.111 0.000 1.183 61 D HN 0.478 nan 8.370 nan 0.000 0.458 62 R N 3.274 123.688 120.500 -0.143 0.000 2.103 62 R HA -0.211 4.165 4.340 0.060 0.000 0.242 62 R C 1.481 177.657 176.300 -0.207 0.000 1.142 62 R CA 1.669 57.668 56.100 -0.169 0.000 0.960 62 R CB 0.015 30.237 30.300 -0.130 0.000 0.858 62 R HN 0.315 nan 8.270 nan 0.000 0.439 63 K N -0.517 119.794 120.400 -0.149 0.000 2.148 63 K HA -0.043 4.313 4.320 0.060 0.000 0.204 63 K C 1.864 178.413 176.600 -0.083 0.000 1.050 63 K CA 1.386 57.598 56.287 -0.125 0.000 0.942 63 K CB 0.181 32.658 32.500 -0.038 0.000 0.724 63 K HN 0.081 nan 8.250 nan 0.000 0.446 64 V N 0.035 119.889 119.914 -0.101 0.000 2.379 64 V HA -0.134 4.022 4.120 0.060 0.000 0.243 64 V C 1.975 177.974 176.094 -0.158 0.000 1.035 64 V CA 1.068 63.319 62.300 -0.083 0.000 1.035 64 V CB 0.058 31.748 31.823 -0.222 0.000 0.673 64 V HN 0.092 nan 8.190 nan 0.000 0.457 65 V N 2.264 122.010 119.914 -0.280 0.000 2.913 65 V HA -0.174 3.981 4.120 0.060 0.000 0.260 65 V C 2.720 178.608 176.094 -0.343 0.000 1.098 65 V CA 1.972 64.086 62.300 -0.310 0.000 1.121 65 V CB -0.688 30.959 31.823 -0.294 0.000 0.714 65 V HN 0.677 nan 8.190 nan 0.000 0.487 66 R N -1.363 118.854 120.500 -0.471 0.000 2.285 66 R HA -0.094 4.282 4.340 0.060 0.000 0.213 66 R C 1.629 177.390 176.300 -0.899 0.000 1.068 66 R CA 1.628 57.250 56.100 -0.797 0.000 1.004 66 R CB -0.515 29.092 30.300 -1.155 0.000 0.873 66 R HN 0.493 nan 8.270 nan 0.000 0.467 67 F N 1.116 120.828 119.950 -0.397 0.000 2.714 67 F HA 0.344 4.902 4.527 0.052 0.000 0.294 67 F C 1.083 176.737 175.800 -0.242 0.000 1.120 67 F CA -0.124 57.743 58.000 -0.222 0.000 1.398 67 F CB 0.153 39.085 39.000 -0.113 0.000 1.120 67 F HN -0.118 nan 8.300 nan 0.000 0.589 68 M N -0.169 119.357 119.600 -0.124 0.000 2.359 68 M HA 0.398 4.914 4.480 0.060 0.000 0.322 68 M C 0.425 176.548 176.300 -0.295 0.000 1.166 68 M CA -0.558 54.640 55.300 -0.170 0.000 1.067 68 M CB 1.193 33.698 32.600 -0.159 0.000 1.523 68 M HN -0.016 nan 8.290 nan 0.000 0.467 69 S N -0.869 114.707 115.700 -0.207 0.000 2.766 69 S HA 0.370 4.875 4.470 0.060 0.000 0.307 69 S C 0.184 174.721 174.600 -0.104 0.000 1.121 69 S CA -0.765 57.364 58.200 -0.119 0.000 0.980 69 S CB 1.366 64.582 63.200 0.027 0.000 1.159 69 S HN 0.668 nan 8.310 nan 0.000 0.546 70 D N 1.178 121.521 120.400 -0.095 0.000 2.123 70 D HA -0.049 4.627 4.640 0.060 0.000 0.196 70 D C 2.188 178.193 176.300 -0.491 0.000 0.992 70 D CA 1.970 55.725 54.000 -0.409 0.000 0.833 70 D CB -0.853 39.702 40.800 -0.408 0.000 0.954 70 D HN 0.684 nan 8.370 nan 0.000 0.455 71 A N 0.255 122.979 122.820 -0.159 0.000 1.908 71 A HA -0.187 4.169 4.320 0.060 0.000 0.218 71 A C 2.436 180.029 177.584 0.016 0.000 1.181 71 A CA 2.004 54.040 52.037 -0.001 0.000 0.627 71 A CB -0.624 18.410 19.000 0.056 0.000 0.818 71 A HN 0.174 nan 8.150 nan 0.000 0.445 72 S N -0.448 115.242 115.700 -0.017 0.000 2.368 72 S HA -0.062 4.444 4.470 0.060 0.000 0.224 72 S C 1.811 176.445 174.600 0.057 0.000 1.029 72 S CA 1.276 59.495 58.200 0.032 0.000 0.988 72 S CB -0.438 62.762 63.200 0.001 0.000 0.838 72 S HN 0.541 nan 8.310 nan 0.000 0.462 73 I N 0.357 120.885 120.570 -0.070 0.000 2.179 73 I HA -0.214 3.992 4.170 0.060 0.000 0.242 73 I C 2.041 178.239 176.117 0.134 0.000 1.088 73 I CA 1.325 62.594 61.300 -0.050 0.000 1.357 73 I CB -0.440 37.432 38.000 -0.213 0.000 1.051 73 I HN 0.274 nan 8.210 nan 0.000 0.409 74 Y N 0.875 121.219 120.300 0.074 0.000 2.165 74 Y HA -0.210 4.377 4.550 0.061 0.000 0.286 74 Y C 2.669 178.613 175.900 0.074 0.000 1.155 74 Y CA 0.857 58.992 58.100 0.059 0.000 1.164 74 Y CB -1.316 37.158 38.460 0.023 0.000 0.978 74 Y HN 0.140 nan 8.280 nan 0.000 0.513 75 A N -0.729 122.238 122.820 0.244 0.000 1.929 75 A HA -0.163 4.193 4.320 0.060 0.000 0.216 75 A C 2.172 179.850 177.584 0.157 0.000 1.176 75 A CA 1.108 53.235 52.037 0.151 0.000 0.628 75 A CB -1.278 17.793 19.000 0.119 0.000 0.816 75 A HN 0.415 nan 8.150 nan 0.000 0.444 76 F N 0.683 120.691 119.950 0.096 0.000 2.134 76 F HA -0.120 4.442 4.527 0.058 0.000 0.299 76 F C 1.843 177.733 175.800 0.151 0.000 1.097 76 F CA 1.664 59.761 58.000 0.161 0.000 1.264 76 F CB -0.186 38.880 39.000 0.109 0.000 1.001 76 F HN 0.132 nan 8.300 nan 0.000 0.479 77 L N -0.857 120.577 121.223 0.351 0.000 2.093 77 L HA -0.187 4.189 4.340 0.060 0.000 0.208 77 L C 2.474 179.378 176.870 0.057 0.000 1.085 77 L CA 1.236 56.210 54.840 0.223 0.000 0.755 77 L CB -0.848 41.352 42.059 0.235 0.000 0.904 77 L HN 0.060 nan 8.230 nan 0.000 0.435 78 S N -0.368 115.355 115.700 0.038 0.000 2.383 78 S HA -0.183 4.323 4.470 0.060 0.000 0.227 78 S C 1.920 176.447 174.600 -0.123 0.000 1.026 78 S CA 1.329 59.513 58.200 -0.028 0.000 0.981 78 S CB -0.163 63.028 63.200 -0.015 0.000 0.818 78 S HN 0.347 nan 8.310 nan 0.000 0.472 79 M N 1.524 120.991 119.600 -0.222 0.000 2.132 79 M HA -0.114 4.402 4.480 0.060 0.000 0.263 79 M C 1.940 177.909 176.300 -0.552 0.000 1.065 79 M CA 1.428 56.433 55.300 -0.491 0.000 1.122 79 M CB -0.168 31.961 32.600 -0.784 0.000 1.365 79 M HN 0.236 nan 8.290 nan 0.000 0.411 80 E N -0.112 119.865 120.200 -0.372 0.000 2.058 80 E HA -0.267 4.118 4.350 0.060 0.000 0.194 80 E C 2.028 178.542 176.600 -0.143 0.000 0.997 80 E CA 1.633 57.904 56.400 -0.214 0.000 0.801 80 E CB -0.300 29.362 29.700 -0.063 0.000 0.746 80 E HN 0.696 nan 8.360 nan 0.000 0.450 81 Q N 0.125 119.867 119.800 -0.096 0.000 2.124 81 Q HA -0.130 4.245 4.340 0.060 0.000 0.202 81 Q C 2.173 178.146 176.000 -0.046 0.000 0.977 81 Q CA 1.297 57.073 55.803 -0.044 0.000 0.850 81 Q CB -0.126 28.599 28.738 -0.021 0.000 0.901 81 Q HN 0.224 nan 8.270 nan 0.000 0.429 82 A N 0.640 123.405 122.820 -0.091 0.000 1.929 82 A HA -0.112 4.244 4.320 0.060 0.000 0.216 82 A C 1.998 179.567 177.584 -0.025 0.000 1.176 82 A CA 0.789 52.801 52.037 -0.040 0.000 0.628 82 A CB -0.427 18.550 19.000 -0.038 0.000 0.816 82 A HN 0.262 nan 8.150 nan 0.000 0.444 83 I N -0.227 120.247 120.570 -0.160 0.000 2.179 83 I HA -0.284 3.922 4.170 0.060 0.000 0.242 83 I C 3.005 179.094 176.117 -0.048 0.000 1.088 83 I CA 1.082 62.273 61.300 -0.181 0.000 1.357 83 I CB -0.308 37.404 38.000 -0.480 0.000 1.051 83 I HN 0.364 nan 8.210 nan 0.000 0.409 84 A N 0.316 123.113 122.820 -0.038 0.000 1.845 84 A HA -0.319 4.036 4.320 0.060 0.000 0.215 84 A C 2.003 179.607 177.584 0.034 0.000 1.195 84 A CA 2.390 54.434 52.037 0.012 0.000 0.616 84 A CB -0.899 18.108 19.000 0.012 0.000 0.832 84 A HN 0.441 nan 8.150 nan 0.000 0.443 85 D N -0.651 119.775 120.400 0.044 0.000 2.309 85 D HA 0.054 4.729 4.640 0.060 0.000 0.212 85 D C 1.670 178.038 176.300 0.114 0.000 0.968 85 D CA 1.147 55.198 54.000 0.086 0.000 0.882 85 D CB -0.079 40.795 40.800 0.124 0.000 0.918 85 D HN 0.362 nan 8.370 nan 0.000 0.503 86 A N -0.912 121.964 122.820 0.093 0.000 2.095 86 A HA 0.454 4.810 4.320 0.060 0.000 0.212 86 A C 1.913 179.540 177.584 0.073 0.000 1.162 86 A CA 0.920 53.014 52.037 0.095 0.000 0.753 86 A CB -0.168 18.878 19.000 0.078 0.000 0.840 86 A HN 0.399 nan 8.150 nan 0.000 0.468 87 G N -1.569 107.270 108.800 0.065 0.000 2.131 87 G HA2 -0.136 3.859 3.960 0.060 0.000 0.223 87 G HA3 -0.136 3.859 3.960 0.060 0.000 0.223 87 G C -0.209 174.739 174.900 0.079 0.000 0.990 87 G CA 0.090 45.225 45.100 0.058 0.000 0.671 87 G HN 0.288 nan 8.290 nan 0.000 0.521 88 L N 1.278 122.564 121.223 0.105 0.000 2.371 88 L HA 0.753 5.129 4.340 0.060 0.000 0.272 88 L C 0.773 177.788 176.870 0.240 0.000 1.124 88 L CA -0.197 54.751 54.840 0.180 0.000 0.816 88 L CB 1.378 43.564 42.059 0.211 0.000 1.129 88 L HN 0.149 nan 8.230 nan 0.000 0.448 89 S N 3.646 119.506 115.700 0.267 0.000 2.607 89 S HA 0.512 5.018 4.470 0.060 0.000 0.303 89 S C -1.755 172.946 174.600 0.168 0.000 1.086 89 S CA -0.999 57.335 58.200 0.224 0.000 0.995 89 S CB 1.939 65.201 63.200 0.104 0.000 1.084 89 S HN 0.404 nan 8.310 nan 0.000 0.507 90 P HA -0.221 nan 4.420 nan 0.000 0.216 90 P C 1.339 178.402 177.300 -0.394 0.000 1.167 90 P CA 1.355 64.178 63.100 -0.462 0.000 0.914 90 P CB -0.058 31.522 31.700 -0.199 0.000 0.793 91 E N -0.410 119.691 120.200 -0.164 0.000 2.333 91 E HA -0.177 4.209 4.350 0.060 0.000 0.200 91 E C 1.617 178.171 176.600 -0.076 0.000 1.010 91 E CA 1.705 58.040 56.400 -0.108 0.000 0.841 91 E CB -0.963 28.707 29.700 -0.049 0.000 0.757 91 E HN 0.286 nan 8.360 nan 0.000 0.508 92 A N 0.345 123.140 122.820 -0.042 0.000 2.140 92 A HA 0.101 4.456 4.320 0.060 0.000 0.209 92 A C 1.615 179.265 177.584 0.110 0.000 1.181 92 A CA 0.463 52.534 52.037 0.056 0.000 0.824 92 A CB -0.179 18.897 19.000 0.126 0.000 0.879 92 A HN 0.399 nan 8.150 nan 0.000 0.480 93 Y N -1.426 118.915 120.300 0.069 0.000 2.467 93 Y HA 0.443 5.029 4.550 0.059 0.000 0.259 93 Y C 0.603 176.543 175.900 0.065 0.000 1.084 93 Y CA -0.634 57.524 58.100 0.098 0.000 1.275 93 Y CB -0.166 38.422 38.460 0.214 0.000 1.208 93 Y HN 0.152 nan 8.280 nan 0.000 0.511 94 Q N 1.799 121.291 119.800 -0.514 0.000 2.260 94 Q HA 0.195 4.571 4.340 0.060 0.000 0.242 94 Q C -0.295 175.519 176.000 -0.310 0.000 0.932 94 Q CA -0.469 55.121 55.803 -0.354 0.000 0.891 94 Q CB 0.467 28.939 28.738 -0.443 0.000 1.222 94 Q HN 0.319 nan 8.270 nan 0.000 0.453 95 N N 1.634 120.045 118.700 -0.483 0.000 2.710 95 N HA -0.199 4.577 4.740 0.060 0.000 0.249 95 N C -1.227 173.941 175.510 -0.570 0.000 1.059 95 N CA 0.888 53.306 53.050 -1.053 0.000 0.720 95 N CB -1.168 36.970 38.487 -0.582 0.000 0.983 95 N HN 0.562 nan 8.380 nan 0.000 0.544 96 N N -0.195 118.346 118.700 -0.265 0.000 2.491 96 N HA 0.369 5.144 4.740 0.060 0.000 0.274 96 N C -1.993 173.553 175.510 0.060 0.000 1.023 96 N CA -2.053 50.966 53.050 -0.051 0.000 0.902 96 N CB 1.549 40.019 38.487 -0.028 0.000 1.267 96 N HN -0.219 nan 8.380 nan 0.000 0.503 97 P HA -0.104 nan 4.420 nan 0.000 0.219 97 P C 0.543 177.870 177.300 0.045 0.000 1.144 97 P CA 1.151 64.312 63.100 0.102 0.000 0.806 97 P CB 0.319 32.067 31.700 0.080 0.000 0.771 98 R N -1.273 119.234 120.500 0.013 0.000 2.334 98 R HA 0.191 4.566 4.340 0.060 0.000 0.220 98 R C -0.068 176.193 176.300 -0.065 0.000 0.917 98 R CA 0.159 56.238 56.100 -0.034 0.000 1.073 98 R CB 0.144 30.408 30.300 -0.060 0.000 1.056 98 R HN 0.144 nan 8.270 nan 0.000 0.506 99 V N 0.485 120.389 119.914 -0.016 0.000 2.448 99 V HA 0.616 4.772 4.120 0.060 0.000 0.295 99 V C 0.454 176.571 176.094 0.039 0.000 1.025 99 V CA -0.757 61.537 62.300 -0.011 0.000 0.859 99 V CB 1.696 33.567 31.823 0.080 0.000 0.988 99 V HN 0.290 nan 8.190 nan 0.000 0.431 100 G N 3.610 112.404 108.800 -0.011 0.000 3.042 100 G HA2 0.778 4.774 3.960 0.060 0.000 0.278 100 G HA3 0.778 4.774 3.960 0.060 0.000 0.278 100 G C -1.712 173.217 174.900 0.047 0.000 1.371 100 G CA -0.636 44.466 45.100 0.003 0.000 1.009 100 G HN 0.553 nan 8.290 nan 0.000 0.523 101 L N 0.448 121.659 121.223 -0.020 0.000 2.476 101 L HA 0.616 4.992 4.340 0.060 0.000 0.269 101 L C -1.520 175.267 176.870 -0.138 0.000 0.965 101 L CA -0.566 54.273 54.840 -0.001 0.000 0.845 101 L CB 1.434 43.521 42.059 0.045 0.000 1.259 101 L HN 0.498 nan 8.230 nan 0.000 0.403 102 I N 5.086 125.586 120.570 -0.116 0.000 2.466 102 I HA 0.607 4.813 4.170 0.060 0.000 0.279 102 I C -0.308 175.792 176.117 -0.028 0.000 1.033 102 I CA -0.196 61.022 61.300 -0.137 0.000 1.123 102 I CB 1.737 39.646 38.000 -0.152 0.000 1.237 102 I HN 0.708 nan 8.210 nan 0.000 0.460 103 A N 4.215 127.040 122.820 0.009 0.000 2.549 103 A HA 0.985 5.341 4.320 0.060 0.000 0.297 103 A C -0.582 177.038 177.584 0.059 0.000 1.061 103 A CA -0.435 51.621 52.037 0.031 0.000 0.690 103 A CB 1.929 20.942 19.000 0.021 0.000 1.287 103 A HN 0.717 nan 8.150 nan 0.000 0.402 104 G N -0.402 108.435 108.800 0.062 0.000 2.682 104 G HA2 0.812 4.807 3.960 0.060 0.000 0.303 104 G HA3 0.812 4.807 3.960 0.060 0.000 0.303 104 G C -0.560 174.381 174.900 0.067 0.000 1.341 104 G CA 0.265 45.408 45.100 0.073 0.000 0.784 104 G HN 1.929 nan 8.290 nan 0.000 0.497 105 S N -2.050 113.692 115.700 0.071 0.000 2.661 105 S HA 0.690 5.195 4.470 0.060 0.000 0.285 105 S C 1.041 175.684 174.600 0.071 0.000 1.138 105 S CA 0.351 58.592 58.200 0.069 0.000 0.855 105 S CB 1.483 64.727 63.200 0.073 0.000 1.136 105 S HN 1.571 nan 8.310 nan 0.000 0.484 106 G N -0.150 108.690 108.800 0.068 0.000 2.408 106 G HA2 0.323 4.319 3.960 0.060 0.000 0.215 106 G HA3 0.323 4.319 3.960 0.060 0.000 0.215 106 G C 0.886 175.844 174.900 0.098 0.000 1.156 106 G CA 0.422 45.568 45.100 0.076 0.000 0.793 106 G HN 1.245 nan 8.290 nan 0.000 0.535 107 G N -1.217 107.645 108.800 0.103 0.000 3.441 107 G HA2 0.468 4.463 3.960 0.060 0.000 0.263 107 G HA3 0.468 4.463 3.960 0.060 0.000 0.263 107 G C 1.037 175.990 174.900 0.088 0.000 1.014 107 G CA 0.808 45.973 45.100 0.108 0.000 0.833 107 G HN 1.095 nan 8.290 nan 0.000 0.514 108 G N 0.505 109.354 108.800 0.082 0.000 2.574 108 G HA2 -0.220 3.776 3.960 0.060 0.000 0.301 108 G HA3 -0.220 3.776 3.960 0.060 0.000 0.301 108 G C 0.467 175.419 174.900 0.087 0.000 1.166 108 G CA 0.757 45.904 45.100 0.079 0.000 0.971 108 G HN 1.393 nan 8.290 nan 0.000 0.542 109 S N 1.660 117.419 115.700 0.099 0.000 2.293 109 S HA 0.629 5.134 4.470 0.060 0.000 0.154 109 S C -1.392 173.268 174.600 0.100 0.000 1.602 109 S CA 0.112 58.387 58.200 0.126 0.000 1.260 109 S CB 1.492 64.823 63.200 0.218 0.000 1.270 109 S HN 0.306 nan 8.310 nan 0.000 0.416 110 P HA -0.105 nan 4.420 nan 0.000 0.219 110 P C 1.441 178.698 177.300 -0.072 0.000 1.146 110 P CA 0.631 63.725 63.100 -0.011 0.000 0.808 110 P CB 0.125 31.802 31.700 -0.037 0.000 0.779 111 R N -0.709 119.724 120.500 -0.112 0.000 2.070 111 R HA -0.093 4.283 4.340 0.060 0.000 0.233 111 R C 1.836 178.008 176.300 -0.212 0.000 1.137 111 R CA 1.639 57.590 56.100 -0.248 0.000 0.945 111 R CB -1.012 29.078 30.300 -0.350 0.000 0.845 111 R HN 0.095 nan 8.270 nan 0.000 0.430 112 F N 0.371 120.346 119.950 0.042 0.000 2.558 112 F HA 0.020 4.566 4.527 0.031 0.000 0.298 112 F C 2.514 178.416 175.800 0.170 0.000 1.119 112 F CA 0.320 58.397 58.000 0.129 0.000 1.451 112 F CB 0.092 39.126 39.000 0.055 0.000 1.091 112 F HN 0.119 nan 8.300 nan 0.000 0.563 113 Q N 0.214 120.148 119.800 0.224 0.000 2.083 113 Q HA -0.077 4.299 4.340 0.060 0.000 0.198 113 Q C 2.438 178.500 176.000 0.103 0.000 0.969 113 Q CA 1.173 57.065 55.803 0.148 0.000 0.838 113 Q CB -0.539 28.252 28.738 0.089 0.000 0.900 113 Q HN 0.253 nan 8.270 nan 0.000 0.436 114 V N 0.816 120.765 119.914 0.059 0.000 2.667 114 V HA -0.172 3.983 4.120 0.060 0.000 0.252 114 V C 1.956 178.085 176.094 0.058 0.000 1.065 114 V CA 1.353 63.667 62.300 0.024 0.000 1.083 114 V CB -0.678 31.112 31.823 -0.055 0.000 0.692 114 V HN 0.291 nan 8.190 nan 0.000 0.468 115 F N 2.123 122.056 119.950 -0.028 0.000 2.128 115 F HA 0.055 4.608 4.527 0.043 0.000 0.295 115 F C 2.185 178.019 175.800 0.057 0.000 1.100 115 F CA 1.720 59.718 58.000 -0.003 0.000 1.260 115 F CB -0.833 38.141 39.000 -0.043 0.000 1.009 115 F HN 0.126 nan 8.300 nan 0.000 0.476 116 G N 0.061 108.853 108.800 -0.013 0.000 2.440 116 G HA2 -0.240 3.756 3.960 0.060 0.000 0.218 116 G HA3 -0.240 3.756 3.960 0.060 0.000 0.218 116 G C 1.791 176.598 174.900 -0.155 0.000 1.154 116 G CA 0.887 45.919 45.100 -0.114 0.000 0.767 116 G HN 0.642 nan 8.290 nan 0.000 0.552 117 A N 1.016 123.790 122.820 -0.075 0.000 1.873 117 A HA -0.022 4.334 4.320 0.060 0.000 0.215 117 A C 2.120 179.647 177.584 -0.095 0.000 1.186 117 A CA 2.067 54.069 52.037 -0.058 0.000 0.616 117 A CB -0.419 18.572 19.000 -0.014 0.000 0.823 117 A HN 0.268 nan 8.150 nan 0.000 0.442 118 D N 0.204 120.532 120.400 -0.120 0.000 2.084 118 D HA -0.072 4.604 4.640 0.060 0.000 0.194 118 D C 2.254 178.445 176.300 -0.182 0.000 0.990 118 D CA 1.710 55.642 54.000 -0.112 0.000 0.826 118 D CB -0.557 40.197 40.800 -0.076 0.000 0.971 118 D HN 0.398 nan 8.370 nan 0.000 0.453 119 A N 0.530 123.129 122.820 -0.369 0.000 1.940 119 A HA -0.193 4.162 4.320 0.060 0.000 0.219 119 A C 2.127 179.594 177.584 -0.196 0.000 1.176 119 A CA 1.831 53.647 52.037 -0.368 0.000 0.631 119 A CB -0.519 18.053 19.000 -0.712 0.000 0.814 119 A HN 0.178 nan 8.150 nan 0.000 0.446 120 M N -0.045 119.456 119.600 -0.165 0.000 2.175 120 M HA -0.057 4.458 4.480 0.060 0.000 0.264 120 M C 1.746 178.010 176.300 -0.061 0.000 1.063 120 M CA 1.572 56.818 55.300 -0.090 0.000 1.119 120 M CB -0.406 32.154 32.600 -0.067 0.000 1.377 120 M HN 0.365 nan 8.290 nan 0.000 0.415 121 R N 0.133 120.597 120.500 -0.060 0.000 2.323 121 R HA 0.257 4.632 4.340 0.060 0.000 0.198 121 R C 1.141 177.421 176.300 -0.034 0.000 0.988 121 R CA 0.409 56.487 56.100 -0.038 0.000 1.041 121 R CB -0.737 29.546 30.300 -0.029 0.000 0.926 121 R HN 0.442 nan 8.270 nan 0.000 0.476 122 G N 1.378 110.151 108.800 -0.046 0.000 2.616 122 G HA2 0.128 4.123 3.960 0.060 0.000 0.268 122 G HA3 0.128 4.123 3.960 0.060 0.000 0.268 122 G C -1.470 173.416 174.900 -0.024 0.000 1.213 122 G CA -1.198 43.882 45.100 -0.033 0.000 0.926 122 G HN -0.054 nan 8.290 nan 0.000 0.523 123 P HA -0.052 nan 4.420 nan 0.000 0.228 123 P C 1.128 178.422 177.300 -0.009 0.000 1.151 123 P CA 0.771 63.865 63.100 -0.010 0.000 0.770 123 P CB 0.351 32.049 31.700 -0.004 0.000 0.786 124 R N -1.127 119.365 120.500 -0.012 0.000 2.334 124 R HA 0.186 4.562 4.340 0.060 0.000 0.212 124 R C 1.741 178.031 176.300 -0.016 0.000 0.897 124 R CA 0.628 56.722 56.100 -0.009 0.000 1.056 124 R CB -0.213 30.086 30.300 -0.002 0.000 1.046 124 R HN 0.162 nan 8.270 nan 0.000 0.513 125 G N 2.423 111.206 108.800 -0.027 0.000 2.698 125 G HA2 -0.403 3.592 3.960 0.060 0.000 0.337 125 G HA3 -0.403 3.592 3.960 0.060 0.000 0.337 125 G C 0.894 175.775 174.900 -0.032 0.000 1.286 125 G CA 0.672 45.752 45.100 -0.033 0.000 1.000 125 G HN 0.196 nan 8.290 nan 0.000 0.547 126 L N 1.395 122.605 121.223 -0.022 0.000 2.064 126 L HA -0.113 4.263 4.340 0.060 0.000 0.216 126 L C 2.898 179.762 176.870 -0.010 0.000 1.077 126 L CA 2.919 57.750 54.840 -0.016 0.000 0.766 126 L CB -0.815 41.236 42.059 -0.013 0.000 0.890 126 L HN 0.674 nan 8.230 nan 0.000 0.435 127 K N -1.469 118.928 120.400 -0.006 0.000 2.211 127 K HA -0.032 4.324 4.320 0.060 0.000 0.203 127 K C 1.946 178.559 176.600 0.022 0.000 1.050 127 K CA 1.078 57.368 56.287 0.005 0.000 0.945 127 K CB -0.164 32.339 32.500 0.005 0.000 0.732 127 K HN 0.349 nan 8.250 nan 0.000 0.451 128 A N 0.954 123.778 122.820 0.007 0.000 2.016 128 A HA -0.028 4.328 4.320 0.060 0.000 0.217 128 A C 2.271 179.869 177.584 0.024 0.000 1.162 128 A CA 0.697 52.743 52.037 0.015 0.000 0.662 128 A CB -0.202 18.776 19.000 -0.038 0.000 0.812 128 A HN 0.020 nan 8.150 nan 0.000 0.450 129 V N -0.530 119.381 119.914 -0.006 0.000 2.255 129 V HA 0.271 4.427 4.120 0.060 0.000 0.243 129 V C 1.613 177.811 176.094 0.173 0.000 1.038 129 V CA 1.311 63.630 62.300 0.032 0.000 1.008 129 V CB -1.740 30.082 31.823 -0.002 0.000 0.645 129 V HN 1.197 nan 8.190 nan 0.000 0.449 130 G N 0.378 109.223 108.800 0.076 0.000 2.712 130 G HA2 -0.105 3.891 3.960 0.060 0.000 0.683 130 G HA3 -0.105 3.891 3.960 0.060 0.000 0.683 130 G C -1.995 172.858 174.900 -0.079 0.000 1.320 130 G CA -0.130 44.985 45.100 0.024 0.000 0.847 130 G HN 0.313 nan 8.290 nan 0.000 0.553 131 P HA 0.248 nan 4.420 nan 0.000 0.257 131 P C 0.260 177.250 177.300 -0.515 0.000 1.281 131 P CA 0.738 63.583 63.100 -0.424 0.000 0.826 131 P CB -0.068 31.314 31.700 -0.530 0.000 1.237 132 Y N -1.852 118.438 120.300 -0.016 0.000 2.481 132 Y HA 0.117 4.699 4.550 0.053 0.000 0.247 132 Y C 2.168 178.052 175.900 -0.027 0.000 1.151 132 Y CA -0.223 57.845 58.100 -0.053 0.000 1.238 132 Y CB -0.445 37.872 38.460 -0.238 0.000 1.179 132 Y HN -0.291 nan 8.280 nan 0.000 0.524 133 V N -1.037 118.959 119.914 0.137 0.000 2.407 133 V HA -0.242 3.914 4.120 0.060 0.000 0.248 133 V C 2.088 178.249 176.094 0.113 0.000 1.055 133 V CA 1.669 64.059 62.300 0.150 0.000 1.049 133 V CB -0.801 31.163 31.823 0.235 0.000 0.662 133 V HN 0.243 nan 8.190 nan 0.000 0.455 134 V N 1.222 121.197 119.914 0.102 0.000 2.261 134 V HA -0.270 3.885 4.120 0.060 0.000 0.246 134 V C 2.846 178.989 176.094 0.083 0.000 1.047 134 V CA 2.652 65.003 62.300 0.085 0.000 1.015 134 V CB -1.353 30.512 31.823 0.070 0.000 0.642 134 V HN 0.811 nan 8.190 nan 0.000 0.446 135 T N -1.790 112.832 114.554 0.115 0.000 2.867 135 T HA -0.184 4.202 4.350 0.060 0.000 0.268 135 T C 1.775 176.503 174.700 0.046 0.000 1.057 135 T CA 1.351 63.510 62.100 0.099 0.000 1.136 135 T CB -0.267 68.719 68.868 0.195 0.000 0.874 135 T HN 0.464 nan 8.240 nan 0.000 0.466 136 K N 1.197 121.593 120.400 -0.006 0.000 2.076 136 K HA 0.291 4.647 4.320 0.060 0.000 0.204 136 K C 2.669 179.271 176.600 0.003 0.000 1.051 136 K CA 1.066 57.273 56.287 -0.132 0.000 0.949 136 K CB -0.218 31.982 32.500 -0.501 0.000 0.726 136 K HN 0.429 nan 8.250 nan 0.000 0.443 137 A N 1.845 124.709 122.820 0.072 0.000 2.081 137 A HA 0.068 4.424 4.320 0.060 0.000 0.214 137 A C 1.192 178.826 177.584 0.085 0.000 1.158 137 A CA -0.122 51.986 52.037 0.118 0.000 0.724 137 A CB -0.465 18.626 19.000 0.151 0.000 0.826 137 A HN 0.359 nan 8.150 nan 0.000 0.463 138 M N -1.213 118.427 119.600 0.067 0.000 2.251 138 M HA 0.405 4.921 4.480 0.060 0.000 0.343 138 M C 0.926 177.261 176.300 0.057 0.000 1.245 138 M CA 0.475 55.809 55.300 0.057 0.000 1.061 138 M CB 0.410 33.038 32.600 0.048 0.000 1.723 138 M HN 0.093 nan 8.290 nan 0.000 0.449 139 A N 2.831 125.685 122.820 0.056 0.000 2.032 139 A HA -0.141 4.215 4.320 0.060 0.000 0.221 139 A C 2.098 179.719 177.584 0.062 0.000 1.165 139 A CA 2.127 54.200 52.037 0.059 0.000 0.645 139 A CB -0.961 18.072 19.000 0.054 0.000 0.807 139 A HN 1.043 nan 8.150 nan 0.000 0.453 140 S N -0.936 114.800 115.700 0.059 0.000 2.634 140 S HA 0.297 4.803 4.470 0.060 0.000 0.221 140 S C 1.666 176.301 174.600 0.059 0.000 0.952 140 S CA 0.635 58.875 58.200 0.066 0.000 0.930 140 S CB -0.405 62.835 63.200 0.068 0.000 0.780 140 S HN 0.616 nan 8.310 nan 0.000 0.498 141 G N 2.346 111.177 108.800 0.052 0.000 2.513 141 G HA2 -0.234 3.762 3.960 0.060 0.000 0.219 141 G HA3 -0.234 3.762 3.960 0.060 0.000 0.219 141 G C 1.323 176.253 174.900 0.050 0.000 1.160 141 G CA 1.339 46.465 45.100 0.043 0.000 0.767 141 G HN 0.489 nan 8.290 nan 0.000 0.571 142 V N 1.680 121.630 119.914 0.060 0.000 2.332 142 V HA -0.227 3.929 4.120 0.060 0.000 0.248 142 V C 3.267 179.407 176.094 0.077 0.000 1.055 142 V CA 2.563 64.906 62.300 0.072 0.000 1.038 142 V CB -0.546 31.320 31.823 0.072 0.000 0.651 142 V HN 0.669 nan 8.190 nan 0.000 0.450 143 S N 0.702 116.444 115.700 0.069 0.000 2.362 143 S HA -0.025 4.481 4.470 0.060 0.000 0.221 143 S C 2.144 176.782 174.600 0.063 0.000 1.032 143 S CA 1.051 59.289 58.200 0.064 0.000 0.973 143 S CB -0.453 62.786 63.200 0.065 0.000 0.849 143 S HN 0.532 nan 8.310 nan 0.000 0.465 144 A N 0.876 123.726 122.820 0.051 0.000 1.908 144 A HA -0.079 4.277 4.320 0.060 0.000 0.218 144 A C 2.396 179.989 177.584 0.015 0.000 1.181 144 A CA 1.624 53.676 52.037 0.024 0.000 0.627 144 A CB -1.532 17.470 19.000 0.003 0.000 0.818 144 A HN 0.714 nan 8.150 nan 0.000 0.445 145 C N -0.654 118.668 119.300 0.035 0.000 2.472 145 C HA 0.180 4.675 4.460 0.060 0.000 0.278 145 C C 2.320 177.397 174.990 0.145 0.000 1.447 145 C CA 0.466 59.511 59.018 0.045 0.000 1.773 145 C CB -1.249 26.515 27.740 0.041 0.000 1.793 145 C HN 0.568 nan 8.230 nan 0.000 0.544 146 L N -0.113 121.227 121.223 0.196 0.000 2.362 146 L HA 0.136 4.512 4.340 0.060 0.000 0.204 146 L C 2.840 179.906 176.870 0.326 0.000 1.060 146 L CA 1.107 56.158 54.840 0.351 0.000 0.827 146 L CB -1.294 40.925 42.059 0.266 0.000 1.027 146 L HN 0.190 nan 8.230 nan 0.000 0.474 147 A N 0.504 123.432 122.820 0.180 0.000 1.908 147 A HA -0.191 4.164 4.320 0.060 0.000 0.218 147 A C 2.338 180.014 177.584 0.152 0.000 1.181 147 A CA 2.495 54.625 52.037 0.155 0.000 0.627 147 A CB -0.825 18.229 19.000 0.091 0.000 0.818 147 A HN 0.366 nan 8.150 nan 0.000 0.445 148 T N 0.278 114.886 114.554 0.090 0.000 2.668 148 T HA -0.060 4.326 4.350 0.060 0.000 0.262 148 T C -0.095 174.634 174.700 0.049 0.000 1.045 148 T CA 1.609 63.735 62.100 0.043 0.000 1.152 148 T CB -1.057 67.782 68.868 -0.047 0.000 0.864 148 T HN 0.493 nan 8.240 nan 0.000 0.419 149 P HA -0.027 nan 4.420 nan 0.000 0.217 149 P C 0.858 178.113 177.300 -0.075 0.000 1.150 149 P CA 1.126 64.196 63.100 -0.049 0.000 0.832 149 P CB -0.277 31.379 31.700 -0.075 0.000 0.787 150 F N 0.722 120.741 119.950 0.115 0.000 2.804 150 F HA 0.125 4.686 4.527 0.057 0.000 0.303 150 F C 0.996 176.876 175.800 0.132 0.000 1.154 150 F CA 0.110 58.185 58.000 0.125 0.000 1.401 150 F CB -0.741 38.264 39.000 0.008 0.000 1.106 150 F HN -0.133 nan 8.300 nan 0.000 0.568 151 K N 0.564 121.090 120.400 0.209 0.000 3.278 151 K HA -0.215 4.141 4.320 0.060 0.000 0.270 151 K C -0.343 176.368 176.600 0.185 0.000 0.955 151 K CA 0.229 56.607 56.287 0.153 0.000 0.723 151 K CB -2.035 30.489 32.500 0.041 0.000 1.382 151 K HN 0.164 nan 8.250 nan 0.000 0.461 152 I N 1.134 121.852 120.570 0.247 0.000 2.529 152 I HA 0.047 4.253 4.170 0.060 0.000 0.284 152 I C 1.943 178.255 176.117 0.327 0.000 1.082 152 I CA 0.179 61.627 61.300 0.247 0.000 1.406 152 I CB 0.588 38.712 38.000 0.207 0.000 1.405 152 I HN 0.300 nan 8.210 nan 0.000 0.548 153 H N 3.176 122.287 119.070 0.068 0.000 2.874 153 H HA 0.168 4.760 4.556 0.059 0.000 0.264 153 H C 1.322 176.665 175.328 0.026 0.000 1.007 153 H CA 0.076 56.147 56.048 0.039 0.000 1.207 153 H CB 1.414 31.194 29.762 0.030 0.000 1.487 153 H HN 0.770 nan 8.280 nan 0.000 0.505 154 G N 1.151 110.032 108.800 0.136 0.000 2.873 154 G HA2 0.191 4.187 3.960 0.060 0.000 0.170 154 G HA3 0.191 4.187 3.960 0.060 0.000 0.170 154 G C 0.202 175.111 174.900 0.015 0.000 1.608 154 G CA 0.120 45.254 45.100 0.056 0.000 1.084 154 G HN 0.112 nan 8.290 nan 0.000 0.563 155 V N -0.698 119.192 119.914 -0.041 0.000 2.843 155 V HA 0.449 4.605 4.120 0.060 0.000 0.305 155 V C -0.217 175.766 176.094 -0.184 0.000 1.065 155 V CA -0.345 61.879 62.300 -0.126 0.000 1.116 155 V CB 1.169 32.830 31.823 -0.271 0.000 0.968 155 V HN 0.706 nan 8.190 nan 0.000 0.487 156 N N 3.273 121.855 118.700 -0.196 0.000 2.664 156 N HA 0.488 5.264 4.740 0.060 0.000 0.268 156 N C -1.240 174.265 175.510 -0.007 0.000 1.222 156 N CA -0.573 52.408 53.050 -0.115 0.000 0.805 156 N CB 1.072 39.563 38.487 0.005 0.000 1.399 156 N HN 0.996 nan 8.380 nan 0.000 0.547 157 Y N -0.967 119.353 120.300 0.034 0.000 2.814 157 Y HA 0.687 5.271 4.550 0.056 0.000 0.348 157 Y C -1.267 174.651 175.900 0.030 0.000 1.245 157 Y CA -1.171 56.945 58.100 0.027 0.000 1.086 157 Y CB 0.162 38.634 38.460 0.020 0.000 1.373 157 Y HN 0.094 nan 8.280 nan 0.000 0.451 158 S N 1.629 117.527 115.700 0.331 0.000 2.607 158 S HA 0.796 5.302 4.470 0.060 0.000 0.303 158 S C -1.127 173.608 174.600 0.225 0.000 1.086 158 S CA -0.810 57.522 58.200 0.219 0.000 0.995 158 S CB 1.493 64.771 63.200 0.130 0.000 1.084 158 S HN 0.529 nan 8.310 nan 0.000 0.507 159 I N 2.023 122.696 120.570 0.171 0.000 2.474 159 I HA 0.441 4.647 4.170 0.060 0.000 0.294 159 I C -0.494 175.685 176.117 0.103 0.000 1.005 159 I CA -0.467 60.909 61.300 0.127 0.000 1.113 159 I CB 1.683 39.772 38.000 0.149 0.000 1.289 159 I HN 0.506 nan 8.210 nan 0.000 0.436 160 S N 3.595 119.340 115.700 0.075 0.000 2.659 160 S HA 0.443 4.949 4.470 0.060 0.000 0.312 160 S C 0.035 174.682 174.600 0.078 0.000 1.114 160 S CA -0.655 57.593 58.200 0.079 0.000 1.063 160 S CB 1.378 64.618 63.200 0.067 0.000 0.996 160 S HN 0.674 nan 8.310 nan 0.000 0.478 161 S N 0.967 116.739 115.700 0.120 0.000 2.825 161 S HA 0.699 5.205 4.470 0.060 0.000 0.242 161 S C 0.756 175.438 174.600 0.137 0.000 0.980 161 S CA -0.160 58.126 58.200 0.144 0.000 1.107 161 S CB 0.024 63.387 63.200 0.272 0.000 1.172 161 S HN 1.447 nan 8.310 nan 0.000 0.483 162 A N 0.701 123.581 122.820 0.101 0.000 5.295 162 A HA -0.330 4.025 4.320 0.060 0.000 0.313 162 A C 1.531 179.135 177.584 0.033 0.000 1.912 162 A CA 1.177 53.254 52.037 0.066 0.000 0.714 162 A CB -2.056 16.980 19.000 0.060 0.000 1.319 162 A HN 1.187 nan 8.150 nan 0.000 0.375 163 C N 0.534 119.827 119.300 -0.013 0.000 2.526 163 C HA 0.475 4.971 4.460 0.060 0.000 0.286 163 C C 2.239 177.253 174.990 0.040 0.000 1.416 163 C CA 0.940 59.982 59.018 0.039 0.000 1.671 163 C CB -1.805 25.993 27.740 0.097 0.000 1.650 163 C HN 1.372 nan 8.230 nan 0.000 0.590 164 A N -0.029 122.803 122.820 0.021 0.000 2.508 164 A HA 0.137 4.492 4.320 0.060 0.000 0.250 164 A C 1.984 179.586 177.584 0.030 0.000 1.208 164 A CA 0.908 52.917 52.037 -0.047 0.000 0.960 164 A CB -0.539 18.433 19.000 -0.047 0.000 1.099 164 A HN 0.488 nan 8.150 nan 0.000 0.542 165 T N 0.362 114.977 114.554 0.103 0.000 2.597 165 T HA -0.272 4.114 4.350 0.060 0.000 0.267 165 T C 2.110 176.859 174.700 0.082 0.000 1.053 165 T CA 2.963 65.143 62.100 0.133 0.000 1.165 165 T CB -0.965 67.963 68.868 0.100 0.000 0.863 165 T HN 0.852 nan 8.240 nan 0.000 0.427 166 S N 1.652 117.365 115.700 0.022 0.000 2.474 166 S HA 0.238 4.744 4.470 0.060 0.000 0.235 166 S C 2.376 176.943 174.600 -0.055 0.000 0.997 166 S CA 0.853 59.045 58.200 -0.012 0.000 0.949 166 S CB -0.795 62.385 63.200 -0.033 0.000 0.766 166 S HN 0.863 nan 8.310 nan 0.000 0.517 167 A N 1.602 124.367 122.820 -0.092 0.000 1.897 167 A HA 0.041 4.397 4.320 0.060 0.000 0.215 167 A C 1.927 179.431 177.584 -0.132 0.000 1.181 167 A CA 1.275 53.220 52.037 -0.154 0.000 0.620 167 A CB -1.034 17.824 19.000 -0.236 0.000 0.821 167 A HN 0.688 nan 8.150 nan 0.000 0.443 168 H N -1.781 117.300 119.070 0.019 0.000 2.457 168 H HA -0.104 4.487 4.556 0.058 0.000 0.294 168 H C 2.121 177.429 175.328 -0.033 0.000 1.064 168 H CA 1.192 57.276 56.048 0.061 0.000 1.330 168 H CB -0.123 29.705 29.762 0.110 0.000 1.395 168 H HN 0.530 nan 8.280 nan 0.000 0.541 169 C N 0.072 119.417 119.300 0.075 0.000 2.429 169 C HA -0.111 4.385 4.460 0.060 0.000 0.277 169 C C 2.653 177.598 174.990 -0.076 0.000 1.262 169 C CA 0.780 59.813 59.018 0.024 0.000 1.733 169 C CB -0.732 27.019 27.740 0.020 0.000 2.010 169 C HN 0.533 nan 8.230 nan 0.000 0.483 170 I N 0.887 121.376 120.570 -0.136 0.000 2.252 170 I HA -0.080 4.126 4.170 0.060 0.000 0.245 170 I C 2.704 178.615 176.117 -0.343 0.000 1.102 170 I CA 1.726 62.908 61.300 -0.197 0.000 1.385 170 I CB -0.859 37.032 38.000 -0.182 0.000 1.064 170 I HN 0.432 nan 8.210 nan 0.000 0.414 171 G N 0.395 108.825 108.800 -0.617 0.000 2.422 171 G HA2 -0.287 3.708 3.960 0.060 0.000 0.218 171 G HA3 -0.287 3.708 3.960 0.060 0.000 0.218 171 G C 1.408 175.857 174.900 -0.751 0.000 1.146 171 G CA 1.024 45.255 45.100 -1.449 0.000 0.769 171 G HN 0.332 nan 8.290 nan 0.000 0.547 172 N N 0.392 118.908 118.700 -0.307 0.000 2.216 172 N HA 0.063 4.839 4.740 0.060 0.000 0.183 172 N C 2.425 177.905 175.510 -0.050 0.000 1.017 172 N CA 1.131 54.157 53.050 -0.040 0.000 0.861 172 N CB -0.159 38.383 38.487 0.092 0.000 0.986 172 N HN 0.261 nan 8.380 nan 0.000 0.428 173 A N -0.133 122.622 122.820 -0.110 0.000 1.933 173 A HA -0.078 4.278 4.320 0.060 0.000 0.218 173 A C 2.259 179.779 177.584 -0.106 0.000 1.175 173 A CA 1.189 53.160 52.037 -0.110 0.000 0.628 173 A CB -0.773 18.147 19.000 -0.134 0.000 0.814 173 A HN 0.144 nan 8.150 nan 0.000 0.444 174 V N 0.244 120.078 119.914 -0.134 0.000 2.343 174 V HA -0.282 3.874 4.120 0.060 0.000 0.247 174 V C 2.362 178.437 176.094 -0.032 0.000 1.051 174 V CA 2.308 64.552 62.300 -0.093 0.000 1.036 174 V CB -0.866 30.888 31.823 -0.115 0.000 0.654 174 V HN 0.647 nan 8.190 nan 0.000 0.451 175 E N -0.588 119.608 120.200 -0.006 0.000 2.150 175 E HA -0.220 4.166 4.350 0.060 0.000 0.193 175 E C 2.370 178.984 176.600 0.025 0.000 0.985 175 E CA 0.888 57.315 56.400 0.045 0.000 0.814 175 E CB -0.127 29.630 29.700 0.094 0.000 0.752 175 E HN 0.535 nan 8.360 nan 0.000 0.466 176 Q N 0.241 120.044 119.800 0.005 0.000 2.119 176 Q HA -0.123 4.253 4.340 0.060 0.000 0.201 176 Q C 2.211 178.198 176.000 -0.023 0.000 0.972 176 Q CA 1.001 56.801 55.803 -0.004 0.000 0.847 176 Q CB -0.142 28.581 28.738 -0.026 0.000 0.903 176 Q HN 0.304 nan 8.270 nan 0.000 0.433 177 I N 0.880 121.427 120.570 -0.039 0.000 2.286 177 I HA -0.250 3.956 4.170 0.060 0.000 0.245 177 I C 2.360 178.464 176.117 -0.020 0.000 1.104 177 I CA 1.143 62.416 61.300 -0.045 0.000 1.397 177 I CB -0.200 37.764 38.000 -0.060 0.000 1.072 177 I HN 0.189 nan 8.210 nan 0.000 0.417 178 Q N -0.144 119.653 119.800 -0.005 0.000 2.124 178 Q HA -0.134 4.242 4.340 0.060 0.000 0.202 178 Q C 2.080 178.088 176.000 0.012 0.000 0.977 178 Q CA 1.229 57.038 55.803 0.010 0.000 0.850 178 Q CB -0.194 28.560 28.738 0.027 0.000 0.901 178 Q HN 0.478 nan 8.270 nan 0.000 0.429 179 L N -0.493 120.738 121.223 0.013 0.000 2.610 179 L HA 0.080 4.455 4.340 0.060 0.000 0.232 179 L C 1.171 178.045 176.870 0.006 0.000 1.149 179 L CA 0.383 55.232 54.840 0.015 0.000 0.872 179 L CB -0.196 41.876 42.059 0.022 0.000 0.992 179 L HN 0.421 nan 8.230 nan 0.000 0.447 180 G N 0.161 108.960 108.800 -0.002 0.000 2.155 180 G HA2 -0.348 3.647 3.960 0.060 0.000 0.257 180 G HA3 -0.348 3.647 3.960 0.060 0.000 0.257 180 G C 1.052 175.945 174.900 -0.012 0.000 0.983 180 G CA 0.727 45.822 45.100 -0.008 0.000 0.676 180 G HN 0.401 nan 8.290 nan 0.000 0.528 181 K N -0.814 119.579 120.400 -0.010 0.000 2.228 181 K HA 0.083 4.438 4.320 0.060 0.000 0.202 181 K C 1.067 177.650 176.600 -0.027 0.000 1.051 181 K CA 0.912 57.193 56.287 -0.009 0.000 0.960 181 K CB 0.032 32.535 32.500 0.006 0.000 0.743 181 K HN 0.457 nan 8.250 nan 0.000 0.458 182 Q N -0.407 119.363 119.800 -0.050 0.000 2.421 182 Q HA 0.143 4.518 4.340 0.060 0.000 0.280 182 Q C -0.517 175.406 176.000 -0.128 0.000 1.085 182 Q CA -0.386 55.365 55.803 -0.086 0.000 0.807 182 Q CB 1.995 30.677 28.738 -0.094 0.000 1.405 182 Q HN -0.059 nan 8.270 nan 0.000 0.419 183 D N 0.220 120.502 120.400 -0.196 0.000 2.323 183 D HA 0.274 4.949 4.640 0.060 0.000 0.218 183 D C 0.240 176.334 176.300 -0.342 0.000 0.973 183 D CA 0.837 54.649 54.000 -0.314 0.000 0.890 183 D CB 1.192 41.663 40.800 -0.548 0.000 1.011 183 D HN 0.367 nan 8.370 nan 0.000 0.499 184 I N 0.779 121.158 120.570 -0.318 0.000 2.569 184 I HA 0.271 4.477 4.170 0.060 0.000 0.290 184 I C -1.164 174.739 176.117 -0.357 0.000 1.088 184 I CA -0.756 60.329 61.300 -0.358 0.000 1.047 184 I CB 3.269 41.019 38.000 -0.417 0.000 1.237 184 I HN -0.409 nan 8.210 nan 0.000 0.421 185 V N 5.935 125.611 119.914 -0.397 0.000 2.569 185 V HA 0.390 4.546 4.120 0.060 0.000 0.301 185 V C -0.757 175.107 176.094 -0.383 0.000 1.044 185 V CA -0.588 61.523 62.300 -0.315 0.000 0.874 185 V CB 1.887 33.594 31.823 -0.192 0.000 1.002 185 V HN 0.391 nan 8.190 nan 0.000 0.424 186 F N 3.566 123.421 119.950 -0.159 0.000 2.421 186 F HA 0.687 5.249 4.527 0.059 0.000 0.358 186 F C 0.742 176.447 175.800 -0.158 0.000 1.115 186 F CA -0.007 57.883 58.000 -0.184 0.000 1.160 186 F CB 1.165 40.014 39.000 -0.250 0.000 1.123 186 F HN 0.581 nan 8.300 nan 0.000 0.508 187 A N 2.677 125.496 122.820 -0.002 0.000 2.374 187 A HA 0.962 5.317 4.320 0.060 0.000 0.317 187 A C 0.064 177.624 177.584 -0.039 0.000 1.094 187 A CA 0.064 52.078 52.037 -0.039 0.000 0.765 187 A CB 1.481 20.430 19.000 -0.085 0.000 1.268 187 A HN 1.031 nan 8.150 nan 0.000 0.438 188 G N -0.560 108.220 108.800 -0.034 0.000 2.491 188 G HA2 0.671 4.666 3.960 0.060 0.000 0.183 188 G HA3 0.671 4.666 3.960 0.060 0.000 0.183 188 G C -0.081 174.813 174.900 -0.011 0.000 1.221 188 G CA 0.442 45.520 45.100 -0.038 0.000 0.996 188 G HN 2.440 nan 8.290 nan 0.000 0.474 189 G N -2.077 106.721 108.800 -0.003 0.000 2.340 189 G HA2 0.817 4.813 3.960 0.060 0.000 0.299 189 G HA3 0.817 4.813 3.960 0.060 0.000 0.299 189 G C -0.461 174.467 174.900 0.047 0.000 1.291 189 G CA 0.787 45.904 45.100 0.027 0.000 0.841 189 G HN 2.163 nan 8.290 nan 0.000 0.500 190 G N -1.315 107.529 108.800 0.073 0.000 2.692 190 G HA2 0.687 4.683 3.960 0.060 0.000 0.291 190 G HA3 0.687 4.683 3.960 0.060 0.000 0.291 190 G C -1.940 173.032 174.900 0.120 0.000 1.423 190 G CA -0.273 44.901 45.100 0.122 0.000 0.843 190 G HN 0.713 nan 8.290 nan 0.000 0.486 191 E N -0.334 119.972 120.200 0.177 0.000 2.321 191 E HA 0.355 4.741 4.350 0.060 0.000 0.281 191 E C -0.338 176.383 176.600 0.202 0.000 0.910 191 E CA -0.663 55.818 56.400 0.135 0.000 0.770 191 E CB 1.547 31.288 29.700 0.068 0.000 1.225 191 E HN 0.710 nan 8.360 nan 0.000 0.417 192 E N 3.114 123.390 120.200 0.126 0.000 2.345 192 E HA 0.431 4.817 4.350 0.060 0.000 0.259 192 E C -0.792 175.857 176.600 0.082 0.000 1.117 192 E CA -0.850 55.614 56.400 0.107 0.000 0.913 192 E CB 1.167 30.886 29.700 0.031 0.000 1.057 192 E HN 0.244 nan 8.360 nan 0.000 0.432 193 L N 2.608 123.857 121.223 0.043 0.000 2.342 193 L HA 0.433 4.809 4.340 0.060 0.000 0.276 193 L C -1.319 175.604 176.870 0.088 0.000 0.997 193 L CA -0.413 54.416 54.840 -0.019 0.000 0.838 193 L CB 0.694 42.559 42.059 -0.323 0.000 1.224 193 L HN 0.918 nan 8.230 nan 0.000 0.416 194 C N 2.114 121.523 119.300 0.182 0.000 3.239 194 C HA 0.427 4.923 4.460 0.060 0.000 0.329 194 C C 1.136 176.228 174.990 0.171 0.000 1.252 194 C CA -1.073 58.047 59.018 0.171 0.000 1.323 194 C CB 0.680 28.378 27.740 -0.071 0.000 1.663 194 C HN 1.033 nan 8.230 nan 0.000 0.487 195 W N 1.093 122.508 121.300 0.190 0.000 2.374 195 W HA -0.025 4.688 4.660 0.089 0.000 0.288 195 W C 1.043 177.631 176.519 0.116 0.000 1.218 195 W CA 1.881 59.299 57.345 0.123 0.000 1.245 195 W CB -1.018 28.473 29.460 0.051 0.000 1.126 195 W HN 0.885 nan 8.180 nan 0.000 0.545 196 E N 0.776 120.389 120.200 -0.980 0.000 2.070 196 E HA -0.266 4.120 4.350 0.060 0.000 0.197 196 E C 2.372 178.830 176.600 -0.236 0.000 1.004 196 E CA 2.785 58.631 56.400 -0.923 0.000 0.805 196 E CB -0.647 28.529 29.700 -0.873 0.000 0.744 196 E HN 0.339 nan 8.360 nan 0.000 0.451 197 M N -0.718 118.838 119.600 -0.072 0.000 2.429 197 M HA 0.107 4.623 4.480 0.060 0.000 0.265 197 M C 2.105 178.599 176.300 0.324 0.000 1.120 197 M CA 1.072 56.449 55.300 0.127 0.000 1.173 197 M CB 0.132 32.832 32.600 0.167 0.000 1.343 197 M HN 0.171 nan 8.290 nan 0.000 0.464 198 A N 0.516 123.518 122.820 0.302 0.000 1.908 198 A HA -0.247 4.109 4.320 0.060 0.000 0.218 198 A C 2.329 180.123 177.584 0.349 0.000 1.181 198 A CA 1.896 54.149 52.037 0.360 0.000 0.627 198 A CB -1.772 17.400 19.000 0.287 0.000 0.818 198 A HN 0.866 nan 8.150 nan 0.000 0.445 199 C N -0.565 118.909 119.300 0.290 0.000 2.411 199 C HA -0.099 4.397 4.460 0.060 0.000 0.279 199 C C 2.193 177.292 174.990 0.181 0.000 1.288 199 C CA 1.133 60.299 59.018 0.247 0.000 1.764 199 C CB -1.609 26.323 27.740 0.321 0.000 1.974 199 C HN 0.661 nan 8.230 nan 0.000 0.498 200 E N 0.556 120.843 120.200 0.146 0.000 2.077 200 E HA -0.101 4.285 4.350 0.060 0.000 0.193 200 E C 1.803 178.384 176.600 -0.033 0.000 0.989 200 E CA 1.551 57.951 56.400 0.000 0.000 0.800 200 E CB -0.336 29.285 29.700 -0.133 0.000 0.746 200 E HN 0.795 nan 8.360 nan 0.000 0.452 201 F N 1.005 121.029 119.950 0.123 0.000 2.259 201 F HA -0.122 4.437 4.527 0.054 0.000 0.298 201 F C 2.191 178.019 175.800 0.046 0.000 1.088 201 F CA 0.902 58.980 58.000 0.130 0.000 1.358 201 F CB -0.111 38.963 39.000 0.123 0.000 1.040 201 F HN -0.032 nan 8.300 nan 0.000 0.505 202 D N 0.319 120.842 120.400 0.206 0.000 2.144 202 D HA -0.117 4.559 4.640 0.060 0.000 0.200 202 D C 2.275 178.624 176.300 0.081 0.000 0.978 202 D CA 1.174 55.234 54.000 0.101 0.000 0.833 202 D CB -0.244 40.612 40.800 0.093 0.000 0.961 202 D HN 0.146 nan 8.370 nan 0.000 0.470 203 A N 0.613 123.482 122.820 0.082 0.000 2.024 203 A HA -0.151 4.205 4.320 0.060 0.000 0.220 203 A C 2.091 179.697 177.584 0.038 0.000 1.164 203 A CA 1.799 53.867 52.037 0.052 0.000 0.643 203 A CB -0.717 18.308 19.000 0.042 0.000 0.806 203 A HN 0.501 nan 8.150 nan 0.000 0.451 204 M N -2.955 116.675 119.600 0.050 0.000 2.419 204 M HA 0.483 4.999 4.480 0.060 0.000 0.252 204 M C 0.999 177.335 176.300 0.060 0.000 1.143 204 M CA 0.472 55.795 55.300 0.038 0.000 0.985 204 M CB 0.013 32.625 32.600 0.020 0.000 1.489 204 M HN 0.502 nan 8.290 nan 0.000 0.484 205 G N 1.099 109.937 108.800 0.062 0.000 2.198 205 G HA2 -0.277 3.718 3.960 0.060 0.000 0.260 205 G HA3 -0.277 3.718 3.960 0.060 0.000 0.260 205 G C 0.783 175.728 174.900 0.076 0.000 1.025 205 G CA 0.410 45.542 45.100 0.054 0.000 0.769 205 G HN 0.756 nan 8.290 nan 0.000 0.507 206 A N -1.060 121.826 122.820 0.111 0.000 2.072 206 A HA 0.619 4.975 4.320 0.060 0.000 0.216 206 A C 1.329 178.836 177.584 -0.128 0.000 1.156 206 A CA 0.796 52.922 52.037 0.149 0.000 0.701 206 A CB 0.130 19.387 19.000 0.429 0.000 0.816 206 A HN 0.656 nan 8.150 nan 0.000 0.458 207 L N -0.244 120.850 121.223 -0.215 0.000 2.360 207 L HA 0.366 4.741 4.340 0.060 0.000 0.271 207 L C 0.701 177.497 176.870 -0.124 0.000 1.057 207 L CA -0.588 54.046 54.840 -0.344 0.000 0.803 207 L CB 1.478 43.358 42.059 -0.298 0.000 1.207 207 L HN 0.143 nan 8.230 nan 0.000 0.445 208 S N -0.030 115.622 115.700 -0.079 0.000 2.549 208 S HA 0.174 4.680 4.470 0.060 0.000 0.279 208 S C 0.708 175.311 174.600 0.005 0.000 1.321 208 S CA 0.157 58.380 58.200 0.038 0.000 1.054 208 S CB 0.458 63.726 63.200 0.113 0.000 0.899 208 S HN 0.830 nan 8.310 nan 0.000 0.497 209 T N 1.443 115.997 114.554 -0.000 0.000 3.041 209 T HA 0.315 4.700 4.350 0.060 0.000 0.276 209 T C 0.788 175.412 174.700 -0.126 0.000 0.948 209 T CA -0.513 61.534 62.100 -0.089 0.000 0.885 209 T CB 0.033 68.842 68.868 -0.098 0.000 1.175 209 T HN 0.570 nan 8.240 nan 0.000 0.529 210 K N 0.660 120.966 120.400 -0.156 0.000 2.404 210 K HA 0.199 4.554 4.320 0.060 0.000 0.194 210 K C -0.293 175.940 176.600 -0.611 0.000 1.023 210 K CA 0.317 56.359 56.287 -0.408 0.000 1.094 210 K CB 0.147 32.305 32.500 -0.570 0.000 0.841 210 K HN 0.538 nan 8.250 nan 0.000 0.523 211 Y N 0.385 120.681 120.300 -0.007 0.000 2.713 211 Y HA 0.238 4.823 4.550 0.059 0.000 0.269 211 Y C 1.035 176.955 175.900 0.033 0.000 1.106 211 Y CA -0.629 57.479 58.100 0.014 0.000 1.174 211 Y CB 0.048 38.523 38.460 0.024 0.000 1.186 211 Y HN -0.039 nan 8.280 nan 0.000 0.555 212 N N 0.656 119.417 118.700 0.102 0.000 2.289 212 N HA -0.153 4.623 4.740 0.060 0.000 0.184 212 N C 0.860 176.488 175.510 0.196 0.000 1.016 212 N CA 1.340 54.487 53.050 0.161 0.000 0.872 212 N CB 0.075 38.627 38.487 0.107 0.000 0.973 212 N HN 0.462 nan 8.380 nan 0.000 0.433 213 D N -0.224 120.242 120.400 0.112 0.000 2.269 213 D HA -0.032 4.643 4.640 0.060 0.000 0.208 213 D C 0.548 176.895 176.300 0.078 0.000 0.963 213 D CA 0.919 54.957 54.000 0.063 0.000 0.864 213 D CB 0.049 40.864 40.800 0.026 0.000 0.936 213 D HN 0.318 nan 8.370 nan 0.000 0.505 214 T N -2.179 112.451 114.554 0.127 0.000 3.317 214 T HA 0.342 4.728 4.350 0.060 0.000 0.361 214 T C -2.319 172.466 174.700 0.141 0.000 1.499 214 T CA -1.740 60.432 62.100 0.120 0.000 1.529 214 T CB 1.900 70.841 68.868 0.122 0.000 0.997 214 T HN -0.283 nan 8.240 nan 0.000 0.624 215 P HA -0.179 nan 4.420 nan 0.000 0.217 215 P C 1.311 178.671 177.300 0.099 0.000 1.158 215 P CA 1.372 64.563 63.100 0.152 0.000 0.887 215 P CB 0.133 31.944 31.700 0.185 0.000 0.792 216 E N -0.805 119.440 120.200 0.074 0.000 2.472 216 E HA -0.107 4.278 4.350 0.060 0.000 0.200 216 E C 1.352 177.952 176.600 -0.000 0.000 1.046 216 E CA 0.603 57.026 56.400 0.038 0.000 0.871 216 E CB -0.174 29.546 29.700 0.033 0.000 0.806 216 E HN 0.375 nan 8.360 nan 0.000 0.533 217 K N -0.403 119.989 120.400 -0.013 0.000 2.355 217 K HA 0.217 4.573 4.320 0.060 0.000 0.198 217 K C 1.721 178.147 176.600 -0.290 0.000 1.039 217 K CA 0.283 56.505 56.287 -0.108 0.000 1.075 217 K CB 0.853 33.314 32.500 -0.066 0.000 0.870 217 K HN -0.019 nan 8.250 nan 0.000 0.540 218 A N 1.542 124.272 122.820 -0.151 0.000 1.858 218 A HA -0.084 4.271 4.320 0.060 0.000 0.216 218 A C 1.505 178.989 177.584 -0.167 0.000 1.190 218 A CA 1.286 53.234 52.037 -0.149 0.000 0.617 218 A CB -0.272 18.781 19.000 0.088 0.000 0.827 218 A HN 0.158 nan 8.150 nan 0.000 0.443 219 S N 0.614 116.269 115.700 -0.075 0.000 2.405 219 S HA 0.367 4.873 4.470 0.060 0.000 0.291 219 S C 0.367 174.906 174.600 -0.101 0.000 1.137 219 S CA -0.510 57.661 58.200 -0.048 0.000 1.061 219 S CB -0.267 62.931 63.200 -0.003 0.000 1.001 219 S HN 0.482 nan 8.310 nan 0.000 0.507 220 R N 2.708 123.138 120.500 -0.116 0.000 2.701 220 R HA 0.226 4.602 4.340 0.060 0.000 0.281 220 R C -0.602 175.635 176.300 -0.104 0.000 1.367 220 R CA -0.659 55.373 56.100 -0.113 0.000 1.510 220 R CB -0.685 29.524 30.300 -0.152 0.000 1.306 220 R HN 0.366 nan 8.270 nan 0.000 0.682 221 T N 1.679 116.125 114.554 -0.180 0.000 2.891 221 T HA -0.105 4.281 4.350 0.060 0.000 0.296 221 T C 0.208 174.705 174.700 -0.339 0.000 1.025 221 T CA 1.018 62.880 62.100 -0.397 0.000 1.149 221 T CB -0.194 68.287 68.868 -0.645 0.000 1.007 221 T HN 0.659 nan 8.240 nan 0.000 0.528 222 Y N -1.537 118.778 120.300 0.026 0.000 4.779 222 Y HA -0.266 4.320 4.550 0.061 0.000 0.284 222 Y C 0.847 176.759 175.900 0.020 0.000 0.973 222 Y CA 0.532 58.646 58.100 0.024 0.000 1.792 222 Y CB -1.495 36.978 38.460 0.022 0.000 1.120 222 Y HN 0.698 nan 8.280 nan 0.000 0.450 223 D N 1.194 121.663 120.400 0.115 0.000 2.389 223 D HA 0.464 5.140 4.640 0.060 0.000 0.247 223 D C 1.137 177.474 176.300 0.061 0.000 1.128 223 D CA 0.805 54.861 54.000 0.093 0.000 0.884 223 D CB 1.373 42.214 40.800 0.068 0.000 1.194 223 D HN 0.271 nan 8.370 nan 0.000 0.441 224 A N 3.384 126.211 122.820 0.012 0.000 2.131 224 A HA -0.182 4.174 4.320 0.060 0.000 0.220 224 A C 0.955 178.331 177.584 -0.347 0.000 1.158 224 A CA 1.365 53.302 52.037 -0.167 0.000 0.665 224 A CB -0.548 18.298 19.000 -0.257 0.000 0.795 224 A HN 0.783 nan 8.150 nan 0.000 0.460 225 H N -0.911 118.217 119.070 0.097 0.000 2.475 225 H HA 0.186 4.778 4.556 0.059 0.000 0.276 225 H C 0.540 175.975 175.328 0.180 0.000 1.126 225 H CA -0.363 55.771 56.048 0.144 0.000 1.023 225 H CB 0.134 30.009 29.762 0.188 0.000 1.669 225 H HN 0.592 nan 8.280 nan 0.000 0.573 226 R N 1.549 122.145 120.500 0.160 0.000 2.694 226 R HA 0.034 4.410 4.340 0.060 0.000 0.268 226 R C -0.557 175.851 176.300 0.180 0.000 1.061 226 R CA 0.324 56.501 56.100 0.128 0.000 1.133 226 R CB 0.538 30.873 30.300 0.057 0.000 1.020 226 R HN 0.248 nan 8.270 nan 0.000 0.475 227 D N 0.705 121.225 120.400 0.201 0.000 2.940 227 D HA 0.235 4.911 4.640 0.060 0.000 0.366 227 D C -0.030 176.347 176.300 0.128 0.000 1.446 227 D CA 0.067 54.169 54.000 0.171 0.000 0.780 227 D CB 0.310 41.227 40.800 0.194 0.000 1.206 227 D HN 0.938 nan 8.370 nan 0.000 0.454 228 G N 0.435 109.312 108.800 0.128 0.000 2.459 228 G HA2 0.206 4.202 3.960 0.060 0.000 0.685 228 G HA3 0.206 4.202 3.960 0.060 0.000 0.685 228 G C -0.616 174.367 174.900 0.138 0.000 1.303 228 G CA -0.691 44.478 45.100 0.116 0.000 0.907 228 G HN 0.368 nan 8.290 nan 0.000 0.632 229 F N -0.493 119.513 119.950 0.094 0.000 2.370 229 F HA 0.815 5.374 4.527 0.054 0.000 0.319 229 F C 0.232 176.069 175.800 0.061 0.000 1.129 229 F CA -1.501 56.539 58.000 0.067 0.000 1.109 229 F CB 1.408 40.468 39.000 0.100 0.000 1.262 229 F HN 0.411 nan 8.300 nan 0.000 0.534 230 V N 4.656 124.764 119.914 0.322 0.000 2.333 230 V HA 0.243 4.399 4.120 0.060 0.000 0.274 230 V C 0.329 176.640 176.094 0.362 0.000 1.028 230 V CA -0.801 61.619 62.300 0.201 0.000 0.851 230 V CB 0.923 32.840 31.823 0.156 0.000 1.000 230 V HN 0.848 nan 8.190 nan 0.000 0.456 231 I N 4.688 125.411 120.570 0.256 0.000 2.892 231 I HA 0.461 4.667 4.170 0.060 0.000 0.287 231 I C 0.536 176.770 176.117 0.195 0.000 1.205 231 I CA 0.659 62.131 61.300 0.287 0.000 1.409 231 I CB 0.837 38.928 38.000 0.152 0.000 1.367 231 I HN 0.796 nan 8.210 nan 0.000 0.597 232 A N 4.559 127.432 122.820 0.089 0.000 2.593 232 A HA 0.859 5.214 4.320 0.060 0.000 0.290 232 A C -0.702 176.845 177.584 -0.060 0.000 1.126 232 A CA -0.087 51.947 52.037 -0.006 0.000 0.695 232 A CB 1.282 20.291 19.000 0.015 0.000 1.290 232 A HN 0.844 nan 8.150 nan 0.000 0.414 233 G N -1.635 107.087 108.800 -0.130 0.000 2.658 233 G HA2 0.937 4.933 3.960 0.060 0.000 0.292 233 G HA3 0.937 4.933 3.960 0.060 0.000 0.292 233 G C -0.098 174.663 174.900 -0.232 0.000 1.320 233 G CA -0.191 44.853 45.100 -0.094 0.000 0.933 233 G HN 2.275 nan 8.290 nan 0.000 0.476 234 G N -1.866 106.785 108.800 -0.249 0.000 2.350 234 G HA2 0.626 4.621 3.960 0.060 0.000 0.282 234 G HA3 0.626 4.621 3.960 0.060 0.000 0.282 234 G C -0.393 174.436 174.900 -0.119 0.000 1.314 234 G CA 0.227 45.021 45.100 -0.511 0.000 0.915 234 G HN 1.875 nan 8.290 nan 0.000 0.499 235 G N -1.880 106.858 108.800 -0.103 0.000 2.695 235 G HA2 1.017 5.013 3.960 0.060 0.000 0.290 235 G HA3 1.017 5.013 3.960 0.060 0.000 0.290 235 G C -0.394 174.484 174.900 -0.036 0.000 1.410 235 G CA 0.190 45.300 45.100 0.017 0.000 0.844 235 G HN 2.037 nan 8.290 nan 0.000 0.478 236 G N -1.223 107.556 108.800 -0.035 0.000 2.732 236 G HA2 0.654 4.650 3.960 0.060 0.000 0.296 236 G HA3 0.654 4.650 3.960 0.060 0.000 0.296 236 G C -1.687 173.174 174.900 -0.066 0.000 1.448 236 G CA -0.588 44.467 45.100 -0.075 0.000 0.911 236 G HN 0.845 nan 8.290 nan 0.000 0.528 237 M N 1.361 120.915 119.600 -0.077 0.000 2.322 237 M HA 0.631 5.147 4.480 0.060 0.000 0.285 237 M C -0.911 175.352 176.300 -0.063 0.000 1.119 237 M CA -0.640 54.620 55.300 -0.065 0.000 0.953 237 M CB 2.335 34.886 32.600 -0.081 0.000 1.701 237 M HN 1.080 nan 8.290 nan 0.000 0.479 238 V N 1.753 121.636 119.914 -0.053 0.000 2.914 238 V HA 0.899 5.055 4.120 0.060 0.000 0.314 238 V C -1.089 174.978 176.094 -0.044 0.000 1.084 238 V CA -0.915 61.347 62.300 -0.063 0.000 0.963 238 V CB 1.886 33.645 31.823 -0.107 0.000 1.025 238 V HN 0.585 nan 8.190 nan 0.000 0.432 239 V N 3.542 123.419 119.914 -0.062 0.000 2.334 239 V HA 0.329 4.484 4.120 0.060 0.000 0.267 239 V C 0.147 176.132 176.094 -0.182 0.000 1.040 239 V CA -0.369 61.818 62.300 -0.188 0.000 0.866 239 V CB 1.026 32.752 31.823 -0.162 0.000 1.019 239 V HN 0.726 nan 8.190 nan 0.000 0.468 240 V N 5.116 124.895 119.914 -0.226 0.000 2.432 240 V HA 0.402 4.558 4.120 0.060 0.000 0.271 240 V C 0.158 176.135 176.094 -0.195 0.000 1.046 240 V CA -0.187 62.010 62.300 -0.172 0.000 0.945 240 V CB 1.173 32.900 31.823 -0.159 0.000 0.992 240 V HN 0.948 nan 8.190 nan 0.000 0.471 241 E N 2.781 122.902 120.200 -0.132 0.000 2.317 241 E HA 0.330 4.716 4.350 0.060 0.000 0.270 241 E C -0.684 175.879 176.600 -0.062 0.000 0.885 241 E CA -0.769 55.564 56.400 -0.111 0.000 0.760 241 E CB 1.726 31.393 29.700 -0.056 0.000 1.227 241 E HN 0.696 nan 8.360 nan 0.000 0.434 242 E N 3.832 123.997 120.200 -0.058 0.000 2.376 242 E HA -0.039 4.347 4.350 0.060 0.000 0.266 242 E C 0.916 177.531 176.600 0.025 0.000 1.009 242 E CA -0.161 56.227 56.400 -0.020 0.000 0.902 242 E CB 0.993 30.678 29.700 -0.025 0.000 0.972 242 E HN 0.592 nan 8.360 nan 0.000 0.439 243 L N 5.808 127.035 121.223 0.007 0.000 1.991 243 L HA -0.269 4.107 4.340 0.060 0.000 0.221 243 L C 1.844 178.722 176.870 0.014 0.000 1.079 243 L CA 2.109 56.951 54.840 0.003 0.000 0.778 243 L CB -0.686 41.370 42.059 -0.006 0.000 0.893 243 L HN 0.566 nan 8.230 nan 0.000 0.437 244 E N -0.880 119.334 120.200 0.023 0.000 2.058 244 E HA -0.260 4.126 4.350 0.060 0.000 0.194 244 E C 2.294 178.912 176.600 0.029 0.000 0.997 244 E CA 1.502 57.913 56.400 0.019 0.000 0.801 244 E CB -0.651 29.063 29.700 0.023 0.000 0.746 244 E HN 0.691 nan 8.360 nan 0.000 0.450 245 H N 0.024 119.076 119.070 -0.029 0.000 2.319 245 H HA -0.160 4.432 4.556 0.060 0.000 0.297 245 H C 1.770 177.079 175.328 -0.033 0.000 1.097 245 H CA 2.002 58.032 56.048 -0.030 0.000 1.285 245 H CB 0.058 29.798 29.762 -0.037 0.000 1.368 245 H HN 0.157 nan 8.280 nan 0.000 0.495 246 A N 1.368 124.210 122.820 0.037 0.000 1.851 246 A HA -0.149 4.207 4.320 0.060 0.000 0.216 246 A C 2.936 180.475 177.584 -0.075 0.000 1.195 246 A CA 1.629 53.652 52.037 -0.023 0.000 0.622 246 A CB -1.107 17.891 19.000 -0.002 0.000 0.831 246 A HN 0.434 nan 8.150 nan 0.000 0.444 247 L N -0.643 120.547 121.223 -0.055 0.000 2.043 247 L HA -0.277 4.098 4.340 0.060 0.000 0.212 247 L C 3.084 179.910 176.870 -0.073 0.000 1.075 247 L CA 1.262 56.068 54.840 -0.056 0.000 0.752 247 L CB -0.678 41.357 42.059 -0.040 0.000 0.891 247 L HN 0.467 nan 8.230 nan 0.000 0.432 248 A N 1.052 123.815 122.820 -0.096 0.000 1.940 248 A HA -0.219 4.137 4.320 0.060 0.000 0.219 248 A C 2.193 179.699 177.584 -0.130 0.000 1.176 248 A CA 1.972 53.943 52.037 -0.111 0.000 0.631 248 A CB -0.568 18.352 19.000 -0.134 0.000 0.814 248 A HN 0.622 nan 8.150 nan 0.000 0.446 249 R N -1.349 119.047 120.500 -0.174 0.000 2.426 249 R HA 0.393 4.769 4.340 0.060 0.000 0.263 249 R C 0.948 177.200 176.300 -0.079 0.000 0.961 249 R CA 0.552 56.568 56.100 -0.140 0.000 1.086 249 R CB -0.705 29.480 30.300 -0.193 0.000 1.186 249 R HN 0.681 nan 8.270 nan 0.000 0.537 250 G N 0.570 109.330 108.800 -0.067 0.000 2.225 250 G HA2 -0.362 3.633 3.960 0.060 0.000 0.267 250 G HA3 -0.362 3.633 3.960 0.060 0.000 0.267 250 G C 0.385 175.267 174.900 -0.030 0.000 1.024 250 G CA 0.186 45.261 45.100 -0.042 0.000 0.784 250 G HN 0.742 nan 8.290 nan 0.000 0.507 251 A N 0.067 122.863 122.820 -0.040 0.000 2.466 251 A HA 0.468 4.824 4.320 0.060 0.000 0.238 251 A C 0.689 178.259 177.584 -0.023 0.000 1.074 251 A CA 0.366 52.390 52.037 -0.021 0.000 0.774 251 A CB 0.161 19.144 19.000 -0.029 0.000 1.015 251 A HN 1.010 nan 8.150 nan 0.000 0.498 252 H N 2.001 121.011 119.070 -0.100 0.000 2.668 252 H HA 0.446 5.037 4.556 0.059 0.000 0.303 252 H C -1.081 174.121 175.328 -0.210 0.000 1.074 252 H CA -0.243 55.703 56.048 -0.171 0.000 1.406 252 H CB 0.383 30.010 29.762 -0.224 0.000 1.442 252 H HN 0.487 nan 8.280 nan 0.000 0.482 253 I N 6.963 127.084 120.570 -0.748 0.000 2.354 253 I HA -0.003 4.202 4.170 0.060 0.000 0.286 253 I C 0.134 175.876 176.117 -0.625 0.000 1.007 253 I CA -0.645 60.327 61.300 -0.547 0.000 1.167 253 I CB 0.964 38.819 38.000 -0.242 0.000 1.320 253 I HN 0.660 nan 8.210 nan 0.000 0.458 254 Y N 5.084 125.137 120.300 -0.411 0.000 2.089 254 Y HA 0.054 4.640 4.550 0.061 0.000 0.282 254 Y C 1.382 177.196 175.900 -0.143 0.000 1.139 254 Y CA 1.372 59.336 58.100 -0.226 0.000 1.123 254 Y CB 0.002 38.400 38.460 -0.104 0.000 0.980 254 Y HN 0.674 nan 8.280 nan 0.000 0.493 255 A N -0.666 122.188 122.820 0.056 0.000 2.467 255 A HA 0.535 4.891 4.320 0.060 0.000 0.301 255 A C -1.450 176.132 177.584 -0.003 0.000 1.126 255 A CA -0.638 51.407 52.037 0.012 0.000 0.632 255 A CB 0.793 19.809 19.000 0.027 0.000 1.331 255 A HN 0.168 nan 8.150 nan 0.000 0.482 256 E N 0.392 120.588 120.200 -0.008 0.000 2.212 256 E HA 0.606 4.992 4.350 0.060 0.000 0.268 256 E C -1.112 175.485 176.600 -0.005 0.000 0.902 256 E CA -0.772 55.622 56.400 -0.011 0.000 0.779 256 E CB 1.259 30.951 29.700 -0.013 0.000 1.172 256 E HN 0.391 nan 8.360 nan 0.000 0.409 257 I N 5.334 125.899 120.570 -0.010 0.000 2.389 257 I HA -0.020 4.185 4.170 0.060 0.000 0.295 257 I C 1.116 177.245 176.117 0.020 0.000 1.117 257 I CA -0.146 61.154 61.300 -0.000 0.000 1.317 257 I CB 0.294 38.283 38.000 -0.018 0.000 1.431 257 I HN 0.669 nan 8.210 nan 0.000 0.521 258 V N 3.357 123.288 119.914 0.028 0.000 3.649 258 V HA 0.520 4.676 4.120 0.060 0.000 0.275 258 V C 0.764 176.892 176.094 0.057 0.000 1.281 258 V CA 0.352 62.673 62.300 0.035 0.000 1.143 258 V CB -0.043 31.795 31.823 0.025 0.000 0.892 258 V HN 0.716 nan 8.190 nan 0.000 0.441 259 G N -0.447 108.399 108.800 0.077 0.000 2.766 259 G HA2 0.522 4.518 3.960 0.060 0.000 0.297 259 G HA3 0.522 4.518 3.960 0.060 0.000 0.297 259 G C -2.274 172.729 174.900 0.171 0.000 1.431 259 G CA -0.527 44.636 45.100 0.106 0.000 1.042 259 G HN 0.337 nan 8.290 nan 0.000 0.542 260 Y N 1.478 121.791 120.300 0.021 0.000 2.332 260 Y HA 0.689 5.274 4.550 0.058 0.000 0.325 260 Y C -0.154 175.761 175.900 0.026 0.000 1.054 260 Y CA -1.229 56.880 58.100 0.015 0.000 1.119 260 Y CB 1.758 40.228 38.460 0.017 0.000 1.168 260 Y HN 0.833 nan 8.280 nan 0.000 0.439 261 G N 3.136 111.798 108.800 -0.230 0.000 2.416 261 G HA2 0.737 4.733 3.960 0.060 0.000 0.329 261 G HA3 0.737 4.733 3.960 0.060 0.000 0.329 261 G C -1.658 173.005 174.900 -0.395 0.000 1.173 261 G CA -0.644 44.263 45.100 -0.322 0.000 0.929 261 G HN 1.135 nan 8.290 nan 0.000 0.475 262 A N 1.658 124.269 122.820 -0.349 0.000 2.499 262 A HA 0.814 5.169 4.320 0.060 0.000 0.280 262 A C 0.071 177.639 177.584 -0.027 0.000 1.135 262 A CA -0.092 51.894 52.037 -0.085 0.000 0.744 262 A CB 1.059 20.003 19.000 -0.092 0.000 1.213 262 A HN 1.436 nan 8.150 nan 0.000 0.434 263 T N -1.420 113.162 114.554 0.047 0.000 2.773 263 T HA 0.872 5.257 4.350 0.060 0.000 0.278 263 T C -0.140 174.586 174.700 0.042 0.000 1.011 263 T CA -0.580 61.529 62.100 0.016 0.000 1.014 263 T CB 1.807 70.670 68.868 -0.008 0.000 1.293 263 T HN 1.166 nan 8.240 nan 0.000 0.554 264 S N -1.116 114.591 115.700 0.011 0.000 2.541 264 S HA 0.465 4.970 4.470 0.060 0.000 0.280 264 S C -0.311 174.286 174.600 -0.006 0.000 1.112 264 S CA -0.605 57.603 58.200 0.013 0.000 0.925 264 S CB 1.706 64.908 63.200 0.003 0.000 1.067 264 S HN 0.716 nan 8.310 nan 0.000 0.479 265 D N 2.497 122.894 120.400 -0.005 0.000 2.120 265 D HA 0.174 4.850 4.640 0.060 0.000 0.202 265 D C 1.483 177.774 176.300 -0.014 0.000 0.972 265 D CA 1.510 55.497 54.000 -0.021 0.000 0.837 265 D CB -0.461 40.325 40.800 -0.023 0.000 0.989 265 D HN 1.018 nan 8.370 nan 0.000 0.469 266 G N 0.116 108.914 108.800 -0.004 0.000 2.305 266 G HA2 -0.133 3.863 3.960 0.060 0.000 0.287 266 G HA3 -0.133 3.863 3.960 0.060 0.000 0.287 266 G C 0.657 175.553 174.900 -0.007 0.000 1.036 266 G CA 0.937 46.034 45.100 -0.005 0.000 0.887 266 G HN 0.607 nan 8.290 nan 0.000 0.505 267 A N -1.073 121.743 122.820 -0.006 0.000 1.857 267 A HA 0.670 5.026 4.320 0.060 0.000 0.192 267 A C 0.470 178.050 177.584 -0.006 0.000 2.203 267 A CA 0.849 52.881 52.037 -0.008 0.000 1.377 267 A CB 0.641 19.633 19.000 -0.014 0.000 0.976 267 A HN 0.301 nan 8.150 nan 0.000 0.594 268 D N -0.136 120.261 120.400 -0.004 0.000 2.419 268 D HA 0.529 5.204 4.640 0.060 0.000 0.234 268 D C -0.603 175.696 176.300 -0.001 0.000 1.014 268 D CA -0.301 53.695 54.000 -0.008 0.000 0.919 268 D CB 1.319 42.111 40.800 -0.013 0.000 1.366 268 D HN 0.204 nan 8.370 nan 0.000 0.490 269 M N 0.513 120.100 119.600 -0.022 0.000 2.368 269 M HA 0.102 4.618 4.480 0.060 0.000 0.311 269 M C 1.413 177.643 176.300 -0.115 0.000 1.168 269 M CA -0.544 54.735 55.300 -0.034 0.000 1.044 269 M CB 1.540 34.108 32.600 -0.053 0.000 1.506 269 M HN 0.460 nan 8.290 nan 0.000 0.475 270 V N -1.939 117.820 119.914 -0.259 0.000 1.760 270 V HA -0.283 3.873 4.120 0.060 0.000 0.061 270 V C -0.113 175.905 176.094 -0.128 0.000 0.458 270 V CA 1.516 63.486 62.300 -0.550 0.000 1.448 270 V CB -2.743 28.684 31.823 -0.660 0.000 1.714 270 V HN 1.133 nan 8.190 nan 0.000 0.815 271 A N 0.313 123.127 122.820 -0.010 0.000 2.408 271 A HA 0.876 5.232 4.320 0.060 0.000 0.295 271 A C -2.390 175.221 177.584 0.045 0.000 1.040 271 A CA -1.056 51.005 52.037 0.040 0.000 0.707 271 A CB 1.623 20.628 19.000 0.009 0.000 1.235 271 A HN 0.476 nan 8.150 nan 0.000 0.418 272 P HA 0.203 nan 4.420 nan 0.000 0.278 272 P C 0.709 177.986 177.300 -0.037 0.000 1.238 272 P CA -0.077 63.013 63.100 -0.017 0.000 0.794 272 P CB 1.636 33.302 31.700 -0.057 0.000 0.955 273 S N 1.076 116.737 115.700 -0.065 0.000 2.470 273 S HA 0.220 4.725 4.470 0.060 0.000 0.222 273 S C 1.563 176.122 174.600 -0.069 0.000 1.024 273 S CA 0.873 59.041 58.200 -0.053 0.000 0.931 273 S CB -0.846 62.326 63.200 -0.047 0.000 0.791 273 S HN 0.719 nan 8.310 nan 0.000 0.513 274 G N 2.403 111.132 108.800 -0.118 0.000 2.812 274 G HA2 -0.447 3.549 3.960 0.060 0.000 0.219 274 G HA3 -0.447 3.549 3.960 0.060 0.000 0.219 274 G C 0.958 175.793 174.900 -0.107 0.000 1.275 274 G CA 0.979 46.009 45.100 -0.116 0.000 0.769 274 G HN 0.761 nan 8.290 nan 0.000 0.527 275 E N 1.736 121.889 120.200 -0.078 0.000 2.153 275 E HA 0.219 4.605 4.350 0.060 0.000 0.194 275 E C 2.403 178.957 176.600 -0.075 0.000 0.988 275 E CA 2.282 58.643 56.400 -0.065 0.000 0.811 275 E CB -1.124 28.547 29.700 -0.049 0.000 0.746 275 E HN 1.013 nan 8.360 nan 0.000 0.466 276 G N 0.692 109.437 108.800 -0.092 0.000 2.418 276 G HA2 -0.232 3.764 3.960 0.060 0.000 0.217 276 G HA3 -0.232 3.764 3.960 0.060 0.000 0.217 276 G C 1.777 176.619 174.900 -0.096 0.000 1.158 276 G CA 1.113 46.161 45.100 -0.087 0.000 0.771 276 G HN 0.508 nan 8.290 nan 0.000 0.545 277 A N 0.028 122.745 122.820 -0.173 0.000 1.930 277 A HA 0.149 4.505 4.320 0.060 0.000 0.217 277 A C 2.592 180.155 177.584 -0.034 0.000 1.175 277 A CA 1.632 53.587 52.037 -0.137 0.000 0.627 277 A CB -0.496 18.301 19.000 -0.339 0.000 0.815 277 A HN 0.240 nan 8.150 nan 0.000 0.443 278 V N 0.098 119.973 119.914 -0.064 0.000 2.255 278 V HA -0.301 3.854 4.120 0.060 0.000 0.247 278 V C 2.648 178.704 176.094 -0.063 0.000 1.051 278 V CA 2.403 64.665 62.300 -0.063 0.000 1.018 278 V CB -0.817 30.967 31.823 -0.066 0.000 0.641 278 V HN 0.545 nan 8.190 nan 0.000 0.445 279 R N -1.050 119.417 120.500 -0.056 0.000 2.096 279 R HA -0.166 4.210 4.340 0.060 0.000 0.235 279 R C 2.396 178.667 176.300 -0.048 0.000 1.127 279 R CA 1.598 57.665 56.100 -0.055 0.000 0.968 279 R CB -0.918 29.350 30.300 -0.053 0.000 0.861 279 R HN 0.566 nan 8.270 nan 0.000 0.440 280 C N 0.692 119.977 119.300 -0.025 0.000 2.432 280 C HA -0.083 4.413 4.460 0.060 0.000 0.277 280 C C 2.551 177.538 174.990 -0.005 0.000 1.249 280 C CA 0.945 59.961 59.018 -0.005 0.000 1.725 280 C CB -0.647 27.134 27.740 0.068 0.000 2.028 280 C HN 0.478 nan 8.230 nan 0.000 0.477 281 M N -0.078 119.525 119.600 0.005 0.000 2.132 281 M HA -0.127 4.389 4.480 0.060 0.000 0.263 281 M C 2.331 178.597 176.300 -0.057 0.000 1.065 281 M CA 1.702 56.994 55.300 -0.013 0.000 1.122 281 M CB -0.450 32.130 32.600 -0.033 0.000 1.365 281 M HN 0.354 nan 8.290 nan 0.000 0.411 282 K N 0.002 120.352 120.400 -0.084 0.000 2.097 282 K HA -0.171 4.185 4.320 0.060 0.000 0.206 282 K C 1.968 178.557 176.600 -0.018 0.000 1.049 282 K CA 1.376 57.617 56.287 -0.077 0.000 0.933 282 K CB -0.192 32.260 32.500 -0.080 0.000 0.717 282 K HN 0.369 nan 8.250 nan 0.000 0.442 283 M N 0.102 119.683 119.600 -0.032 0.000 2.229 283 M HA -0.105 4.411 4.480 0.060 0.000 0.264 283 M C 1.961 178.269 176.300 0.013 0.000 1.063 283 M CA 1.421 56.701 55.300 -0.033 0.000 1.114 283 M CB 0.021 32.570 32.600 -0.085 0.000 1.387 283 M HN 0.131 nan 8.290 nan 0.000 0.420 284 A N 0.073 122.899 122.820 0.009 0.000 2.016 284 A HA -0.039 4.317 4.320 0.060 0.000 0.217 284 A C 1.836 179.457 177.584 0.062 0.000 1.162 284 A CA 1.045 53.106 52.037 0.041 0.000 0.662 284 A CB -0.466 18.559 19.000 0.043 0.000 0.812 284 A HN 0.618 nan 8.150 nan 0.000 0.450 285 M N -0.883 118.748 119.600 0.052 0.000 2.509 285 M HA 0.062 4.577 4.480 0.060 0.000 0.250 285 M C 0.699 177.032 176.300 0.055 0.000 1.132 285 M CA 0.101 55.432 55.300 0.051 0.000 1.080 285 M CB -0.002 32.611 32.600 0.023 0.000 1.408 285 M HN 0.437 nan 8.290 nan 0.000 0.484 286 H N 1.036 120.099 119.070 -0.012 0.000 3.184 286 H HA 0.068 4.659 4.556 0.060 0.000 0.274 286 H C 0.966 176.294 175.328 0.000 0.000 0.962 286 H CA 1.754 57.796 56.048 -0.011 0.000 1.441 286 H CB 0.299 30.049 29.762 -0.019 0.000 1.518 286 H HN 0.579 nan 8.280 nan 0.000 0.539 287 G N 3.990 112.535 108.800 -0.426 0.000 2.213 287 G HA2 -0.281 3.715 3.960 0.060 0.000 0.236 287 G HA3 -0.281 3.715 3.960 0.060 0.000 0.236 287 G C 0.203 175.032 174.900 -0.119 0.000 0.991 287 G CA 0.119 45.036 45.100 -0.305 0.000 0.629 287 G HN 0.607 nan 8.290 nan 0.000 0.517 288 V N 3.269 123.144 119.914 -0.064 0.000 2.381 288 V HA 0.306 4.462 4.120 0.060 0.000 0.257 288 V C 1.358 177.441 176.094 -0.018 0.000 1.057 288 V CA 0.507 62.796 62.300 -0.018 0.000 1.013 288 V CB 1.060 32.893 31.823 0.017 0.000 1.069 288 V HN 0.521 nan 8.190 nan 0.000 0.484 289 D N 2.855 123.242 120.400 -0.021 0.000 2.371 289 D HA -0.051 4.625 4.640 0.060 0.000 0.234 289 D C 0.776 177.076 176.300 0.000 0.000 1.049 289 D CA 0.360 54.351 54.000 -0.016 0.000 0.907 289 D CB -0.076 40.713 40.800 -0.019 0.000 0.891 289 D HN 0.603 nan 8.370 nan 0.000 0.531 290 T N -2.947 111.613 114.554 0.010 0.000 2.908 290 T HA 0.599 4.984 4.350 0.060 0.000 0.290 290 T C -2.838 171.882 174.700 0.033 0.000 1.034 290 T CA -1.827 60.283 62.100 0.017 0.000 1.010 290 T CB 2.325 71.202 68.868 0.014 0.000 1.068 290 T HN -0.175 nan 8.240 nan 0.000 0.481 291 P HA 0.337 nan 4.420 nan 0.000 0.274 291 P C -0.488 176.833 177.300 0.036 0.000 1.231 291 P CA -0.702 62.426 63.100 0.047 0.000 0.790 291 P CB 0.498 32.215 31.700 0.027 0.000 0.951 292 I N 3.266 123.861 120.570 0.041 0.000 2.363 292 I HA 0.008 4.213 4.170 0.060 0.000 0.292 292 I C 1.323 177.392 176.117 -0.079 0.000 1.075 292 I CA 0.329 61.626 61.300 -0.006 0.000 1.333 292 I CB -0.244 37.761 38.000 0.009 0.000 1.415 292 I HN 0.318 nan 8.210 nan 0.000 0.502 293 D N 5.195 125.582 120.400 -0.020 0.000 2.162 293 D HA -0.117 4.559 4.640 0.060 0.000 0.203 293 D C 0.193 176.520 176.300 0.045 0.000 0.967 293 D CA 1.473 55.473 54.000 -0.001 0.000 0.840 293 D CB 0.318 41.133 40.800 0.026 0.000 0.972 293 D HN 0.514 nan 8.370 nan 0.000 0.482 294 Y N 0.108 120.351 120.300 -0.094 0.000 2.504 294 Y HA 0.479 5.065 4.550 0.059 0.000 0.344 294 Y C -1.906 173.947 175.900 -0.078 0.000 1.023 294 Y CA -1.116 56.928 58.100 -0.094 0.000 1.020 294 Y CB 1.506 39.911 38.460 -0.091 0.000 1.282 294 Y HN -0.242 nan 8.280 nan 0.000 0.454 295 L N 7.042 127.670 121.223 -0.992 0.000 2.342 295 L HA 0.447 4.823 4.340 0.060 0.000 0.276 295 L C -0.949 175.323 176.870 -0.996 0.000 0.997 295 L CA -0.490 53.898 54.840 -0.754 0.000 0.838 295 L CB 0.809 42.655 42.059 -0.356 0.000 1.224 295 L HN 0.784 nan 8.230 nan 0.000 0.416 296 N N 3.637 121.904 118.700 -0.722 0.000 2.482 296 N HA 0.086 4.862 4.740 0.060 0.000 0.242 296 N C -0.232 175.193 175.510 -0.142 0.000 1.100 296 N CA -0.210 52.657 53.050 -0.305 0.000 0.946 296 N CB 0.901 39.388 38.487 -0.001 0.000 1.227 296 N HN 0.692 nan 8.380 nan 0.000 0.508 297 S N 2.628 118.285 115.700 -0.072 0.000 2.600 297 S HA -0.012 4.494 4.470 0.060 0.000 0.265 297 S C 1.245 175.836 174.600 -0.016 0.000 1.325 297 S CA -0.211 57.996 58.200 0.012 0.000 1.002 297 S CB 1.156 64.447 63.200 0.152 0.000 0.921 297 S HN 0.700 nan 8.310 nan 0.000 0.554 298 H N 1.900 120.882 119.070 -0.147 0.000 2.462 298 H HA 0.177 4.767 4.556 0.058 0.000 0.292 298 H C 1.594 176.817 175.328 -0.175 0.000 1.049 298 H CA 0.862 56.763 56.048 -0.244 0.000 1.334 298 H CB -1.021 28.528 29.762 -0.356 0.000 1.404 298 H HN 1.021 nan 8.280 nan 0.000 0.544 299 G N 1.180 109.926 108.800 -0.089 0.000 2.500 299 G HA2 -0.305 3.691 3.960 0.060 0.000 0.309 299 G HA3 -0.305 3.691 3.960 0.060 0.000 0.309 299 G C 1.131 175.824 174.900 -0.345 0.000 0.236 299 G CA 0.978 45.944 45.100 -0.222 0.000 1.128 299 G HN 0.700 nan 8.290 nan 0.000 0.495 300 T N -1.235 113.138 114.554 -0.301 0.000 3.088 300 T HA 0.273 4.659 4.350 0.060 0.000 0.259 300 T C 1.486 176.160 174.700 -0.044 0.000 1.122 300 T CA 1.087 63.029 62.100 -0.263 0.000 1.095 300 T CB 0.202 68.959 68.868 -0.185 0.000 0.930 300 T HN 1.832 nan 8.240 nan 0.000 0.508 301 S N 0.680 116.331 115.700 -0.082 0.000 3.533 301 S HA -0.144 4.362 4.470 0.060 0.000 0.287 301 S C 0.205 174.849 174.600 0.074 0.000 1.241 301 S CA 0.706 58.884 58.200 -0.036 0.000 0.858 301 S CB -2.246 60.947 63.200 -0.011 0.000 1.033 301 S HN 1.323 nan 8.310 nan 0.000 0.619 302 T N -1.040 113.579 114.554 0.110 0.000 2.824 302 T HA 0.699 5.084 4.350 0.060 0.000 0.280 302 T C -1.250 173.524 174.700 0.124 0.000 0.995 302 T CA -1.501 60.696 62.100 0.161 0.000 1.009 302 T CB 1.707 70.724 68.868 0.249 0.000 0.955 302 T HN -0.054 nan 8.240 nan 0.000 0.452 303 P HA -0.188 nan 4.420 nan 0.000 0.216 303 P C 1.677 179.037 177.300 0.099 0.000 1.167 303 P CA 0.887 64.044 63.100 0.095 0.000 0.914 303 P CB -0.054 31.697 31.700 0.084 0.000 0.793 304 V N -0.516 119.462 119.914 0.106 0.000 2.255 304 V HA -0.117 4.039 4.120 0.060 0.000 0.243 304 V C 2.623 178.789 176.094 0.120 0.000 1.038 304 V CA 2.449 64.809 62.300 0.100 0.000 1.008 304 V CB -1.954 29.924 31.823 0.092 0.000 0.645 304 V HN 0.184 nan 8.190 nan 0.000 0.449 305 G N 0.072 108.964 108.800 0.153 0.000 2.599 305 G HA2 -0.374 3.621 3.960 0.060 0.000 0.219 305 G HA3 -0.374 3.621 3.960 0.060 0.000 0.219 305 G C 1.179 176.188 174.900 0.181 0.000 1.193 305 G CA 1.560 46.770 45.100 0.182 0.000 0.778 305 G HN 0.506 nan 8.290 nan 0.000 0.589 306 D N -0.010 120.486 120.400 0.160 0.000 2.127 306 D HA -0.175 4.500 4.640 0.060 0.000 0.190 306 D C 2.885 179.349 176.300 0.272 0.000 1.000 306 D CA 2.307 56.425 54.000 0.197 0.000 0.839 306 D CB -0.809 40.067 40.800 0.126 0.000 0.955 306 D HN 0.382 nan 8.370 nan 0.000 0.446 307 V N -1.457 118.574 119.914 0.195 0.000 2.667 307 V HA -0.057 4.099 4.120 0.060 0.000 0.252 307 V C 2.093 178.252 176.094 0.110 0.000 1.065 307 V CA 1.167 63.556 62.300 0.147 0.000 1.083 307 V CB -0.428 31.457 31.823 0.103 0.000 0.692 307 V HN -0.088 nan 8.190 nan 0.000 0.468 308 K N 1.230 121.692 120.400 0.103 0.000 2.097 308 K HA -0.125 4.231 4.320 0.060 0.000 0.205 308 K C 2.200 178.836 176.600 0.060 0.000 1.050 308 K CA 1.974 58.298 56.287 0.061 0.000 0.938 308 K CB -0.490 32.036 32.500 0.044 0.000 0.718 308 K HN 0.746 nan 8.250 nan 0.000 0.442 309 E N -0.648 119.628 120.200 0.126 0.000 2.152 309 E HA -0.120 4.266 4.350 0.060 0.000 0.192 309 E C 1.564 178.257 176.600 0.155 0.000 0.983 309 E CA 0.431 56.934 56.400 0.172 0.000 0.818 309 E CB 0.084 29.986 29.700 0.336 0.000 0.758 309 E HN 0.043 nan 8.360 nan 0.000 0.467 310 L N 0.862 122.169 121.223 0.141 0.000 2.056 310 L HA -0.068 4.308 4.340 0.060 0.000 0.207 310 L C 2.392 179.297 176.870 0.058 0.000 1.078 310 L CA 1.908 56.795 54.840 0.078 0.000 0.749 310 L CB -1.179 40.903 42.059 0.038 0.000 0.901 310 L HN 0.172 nan 8.230 nan 0.000 0.433 311 A N -0.955 121.897 122.820 0.052 0.000 1.933 311 A HA -0.114 4.242 4.320 0.060 0.000 0.218 311 A C 2.459 180.059 177.584 0.027 0.000 1.175 311 A CA 1.732 53.789 52.037 0.032 0.000 0.628 311 A CB -0.725 18.288 19.000 0.023 0.000 0.814 311 A HN 0.405 nan 8.150 nan 0.000 0.444 312 A N -0.160 122.678 122.820 0.030 0.000 1.854 312 A HA -0.010 4.346 4.320 0.060 0.000 0.214 312 A C 2.098 179.702 177.584 0.035 0.000 1.192 312 A CA 1.363 53.407 52.037 0.013 0.000 0.611 312 A CB -0.616 18.381 19.000 -0.004 0.000 0.832 312 A HN 0.433 nan 8.150 nan 0.000 0.442 313 I N -0.755 119.873 120.570 0.098 0.000 2.118 313 I HA -0.322 3.884 4.170 0.060 0.000 0.241 313 I C 2.731 178.961 176.117 0.188 0.000 1.070 313 I CA 1.933 63.343 61.300 0.185 0.000 1.327 313 I CB -0.233 37.899 38.000 0.221 0.000 1.034 313 I HN 0.335 nan 8.210 nan 0.000 0.405 314 R N 0.539 121.112 120.500 0.122 0.000 2.105 314 R HA -0.273 4.102 4.340 0.060 0.000 0.239 314 R C 2.196 178.532 176.300 0.059 0.000 1.135 314 R CA 2.092 58.252 56.100 0.099 0.000 0.967 314 R CB -0.173 30.159 30.300 0.052 0.000 0.861 314 R HN 0.475 nan 8.270 nan 0.000 0.442 315 E N -0.616 119.595 120.200 0.017 0.000 2.208 315 E HA -0.095 4.290 4.350 0.060 0.000 0.193 315 E C 1.548 178.110 176.600 -0.062 0.000 0.988 315 E CA 1.038 57.428 56.400 -0.016 0.000 0.828 315 E CB 0.121 29.807 29.700 -0.024 0.000 0.763 315 E HN 0.141 nan 8.360 nan 0.000 0.478 316 V N -0.233 119.604 119.914 -0.127 0.000 2.446 316 V HA -0.065 4.091 4.120 0.060 0.000 0.244 316 V C 1.632 177.488 176.094 -0.396 0.000 1.039 316 V CA 1.475 63.586 62.300 -0.314 0.000 1.045 316 V CB -0.408 31.113 31.823 -0.504 0.000 0.681 316 V HN 0.322 nan 8.190 nan 0.000 0.459 317 F N -0.230 119.720 119.950 -0.001 0.000 2.656 317 F HA 0.453 5.015 4.527 0.059 0.000 0.291 317 F C 1.848 177.645 175.800 -0.004 0.000 1.122 317 F CA 0.709 58.707 58.000 -0.003 0.000 1.427 317 F CB -0.219 38.776 39.000 -0.008 0.000 1.125 317 F HN 0.291 nan 8.300 nan 0.000 0.583 318 G N 0.978 109.862 108.800 0.141 0.000 2.574 318 G HA2 -0.444 3.552 3.960 0.060 0.000 0.286 318 G HA3 -0.444 3.552 3.960 0.060 0.000 0.286 318 G C 0.671 175.623 174.900 0.087 0.000 1.212 318 G CA 0.652 45.802 45.100 0.084 0.000 0.979 318 G HN 0.242 nan 8.290 nan 0.000 0.557 319 D N 1.210 121.646 120.400 0.060 0.000 2.092 319 D HA -0.078 4.597 4.640 0.060 0.000 0.193 319 D C 1.738 178.064 176.300 0.045 0.000 0.994 319 D CA 1.710 55.736 54.000 0.043 0.000 0.828 319 D CB -0.146 40.672 40.800 0.030 0.000 0.963 319 D HN 0.533 nan 8.370 nan 0.000 0.450 320 K N 1.359 121.796 120.400 0.062 0.000 2.243 320 K HA 0.113 4.469 4.320 0.060 0.000 0.232 320 K C 0.040 176.655 176.600 0.026 0.000 1.237 320 K CA -0.124 56.189 56.287 0.045 0.000 1.161 320 K CB -0.302 32.233 32.500 0.058 0.000 1.505 320 K HN 0.006 nan 8.250 nan 0.000 0.271 321 S N 2.225 117.906 115.700 -0.033 0.000 2.586 321 S HA 0.461 4.966 4.470 0.060 0.000 0.274 321 S C -1.855 172.560 174.600 -0.310 0.000 1.281 321 S CA -1.038 57.059 58.200 -0.173 0.000 1.035 321 S CB 0.882 64.039 63.200 -0.071 0.000 0.962 321 S HN 0.355 nan 8.310 nan 0.000 0.512 322 P HA 0.388 nan 4.420 nan 0.000 0.279 322 P C -0.727 176.435 177.300 -0.230 0.000 1.276 322 P CA -0.647 62.210 63.100 -0.404 0.000 0.801 322 P CB 0.434 31.784 31.700 -0.583 0.000 1.127 323 A N 0.966 123.718 122.820 -0.115 0.000 2.440 323 A HA 0.445 4.801 4.320 0.060 0.000 0.251 323 A C 0.243 177.806 177.584 -0.034 0.000 1.089 323 A CA -0.095 51.934 52.037 -0.013 0.000 0.779 323 A CB -0.782 18.275 19.000 0.095 0.000 1.022 323 A HN 0.451 nan 8.150 nan 0.000 0.492 324 I N 1.545 122.103 120.570 -0.020 0.000 2.646 324 I HA 0.592 4.798 4.170 0.060 0.000 0.299 324 I C 0.123 176.306 176.117 0.111 0.000 1.036 324 I CA -0.263 61.006 61.300 -0.053 0.000 1.074 324 I CB 2.515 40.459 38.000 -0.092 0.000 1.258 324 I HN 0.752 nan 8.210 nan 0.000 0.430 325 S N 3.650 119.449 115.700 0.164 0.000 2.543 325 S HA 0.787 5.292 4.470 0.060 0.000 0.273 325 S C -1.177 173.550 174.600 0.212 0.000 1.152 325 S CA -0.727 57.625 58.200 0.254 0.000 0.910 325 S CB 1.791 65.184 63.200 0.322 0.000 1.105 325 S HN 0.821 nan 8.310 nan 0.000 0.465 326 A N 2.806 125.735 122.820 0.182 0.000 2.412 326 A HA 0.581 4.937 4.320 0.060 0.000 0.334 326 A C 1.177 178.767 177.584 0.010 0.000 1.419 326 A CA -0.183 51.883 52.037 0.048 0.000 0.930 326 A CB -0.301 18.627 19.000 -0.120 0.000 1.149 326 A HN 1.445 nan 8.150 nan 0.000 0.515 327 T N -0.344 114.231 114.554 0.034 0.000 3.155 327 T HA -0.063 4.323 4.350 0.060 0.000 0.264 327 T C 1.311 175.986 174.700 -0.043 0.000 1.160 327 T CA 1.139 63.234 62.100 -0.009 0.000 1.075 327 T CB -0.267 68.598 68.868 -0.005 0.000 0.921 327 T HN 0.615 nan 8.240 nan 0.000 0.533 328 K N 0.874 121.234 120.400 -0.066 0.000 2.217 328 K HA 0.214 4.569 4.320 0.060 0.000 0.202 328 K C 2.608 179.169 176.600 -0.065 0.000 1.051 328 K CA 0.817 57.051 56.287 -0.088 0.000 0.952 328 K CB -0.304 32.081 32.500 -0.191 0.000 0.736 328 K HN 0.467 nan 8.250 nan 0.000 0.453 329 A N 0.763 123.538 122.820 -0.075 0.000 2.070 329 A HA -0.136 4.219 4.320 0.060 0.000 0.220 329 A C 1.941 179.500 177.584 -0.041 0.000 1.159 329 A CA 1.334 53.334 52.037 -0.061 0.000 0.656 329 A CB -0.228 18.735 19.000 -0.062 0.000 0.800 329 A HN 0.205 nan 8.150 nan 0.000 0.453 330 M N -1.576 117.996 119.600 -0.046 0.000 2.556 330 M HA -0.039 4.476 4.480 0.060 0.000 0.259 330 M C 2.445 178.721 176.300 -0.040 0.000 1.175 330 M CA 1.684 56.954 55.300 -0.050 0.000 1.202 330 M CB 0.021 32.570 32.600 -0.085 0.000 1.298 330 M HN 0.587 nan 8.290 nan 0.000 0.492 331 T N -2.078 112.449 114.554 -0.045 0.000 3.035 331 T HA 0.381 4.767 4.350 0.060 0.000 0.259 331 T C 1.021 175.736 174.700 0.024 0.000 1.078 331 T CA 0.619 62.712 62.100 -0.012 0.000 1.132 331 T CB -0.082 68.796 68.868 0.018 0.000 0.900 331 T HN 0.573 nan 8.240 nan 0.000 0.480 332 G N 0.837 109.654 108.800 0.028 0.000 2.710 332 G HA2 -0.058 3.938 3.960 0.060 0.000 0.668 332 G HA3 -0.058 3.938 3.960 0.060 0.000 0.668 332 G C -1.005 173.938 174.900 0.073 0.000 1.320 332 G CA -0.386 44.761 45.100 0.078 0.000 0.860 332 G HN 0.778 nan 8.290 nan 0.000 0.538 333 H N 0.855 119.914 119.070 -0.019 0.000 2.685 333 H HA 0.590 5.184 4.556 0.064 0.000 0.286 333 H C 1.606 176.839 175.328 -0.159 0.000 1.102 333 H CA -0.034 55.897 56.048 -0.195 0.000 1.254 333 H CB 0.609 30.052 29.762 -0.532 0.000 1.397 333 H HN 0.809 nan 8.280 nan 0.000 0.473 334 S N 4.941 120.731 115.700 0.149 0.000 2.754 334 S HA 0.114 4.620 4.470 0.060 0.000 0.223 334 S C 1.344 175.934 174.600 -0.018 0.000 0.951 334 S CA 0.008 58.225 58.200 0.027 0.000 0.954 334 S CB -0.649 62.553 63.200 0.003 0.000 0.780 334 S HN 0.717 nan 8.310 nan 0.000 0.509 335 L N -0.176 120.983 121.223 -0.107 0.000 5.154 335 L HA -0.347 4.028 4.340 0.060 0.000 0.053 335 L C 2.234 179.100 176.870 -0.006 0.000 3.137 335 L CA 1.456 56.139 54.840 -0.262 0.000 1.466 335 L CB -2.107 39.767 42.059 -0.308 0.000 2.980 335 L HN 0.426 nan 8.230 nan 0.000 0.938 336 G N -1.107 107.687 108.800 -0.011 0.000 2.470 336 G HA2 0.084 4.080 3.960 0.060 0.000 0.220 336 G HA3 0.084 4.080 3.960 0.060 0.000 0.220 336 G C 1.289 176.201 174.900 0.020 0.000 1.121 336 G CA 1.251 46.366 45.100 0.025 0.000 0.766 336 G HN 0.855 nan 8.290 nan 0.000 0.553 337 A N 0.432 123.259 122.820 0.012 0.000 2.178 337 A HA 0.625 4.980 4.320 0.060 0.000 0.211 337 A C 2.595 180.153 177.584 -0.043 0.000 1.157 337 A CA 1.295 53.325 52.037 -0.011 0.000 0.780 337 A CB -0.259 18.738 19.000 -0.005 0.000 0.828 337 A HN 0.534 nan 8.150 nan 0.000 0.476 338 A N 0.200 123.013 122.820 -0.012 0.000 1.917 338 A HA 0.009 4.365 4.320 0.060 0.000 0.219 338 A C 2.356 179.879 177.584 -0.101 0.000 1.182 338 A CA 2.080 54.092 52.037 -0.042 0.000 0.633 338 A CB -1.356 17.648 19.000 0.007 0.000 0.819 338 A HN 0.698 nan 8.150 nan 0.000 0.448 339 G N -1.018 107.731 108.800 -0.085 0.000 2.459 339 G HA2 -0.154 3.842 3.960 0.060 0.000 0.217 339 G HA3 -0.154 3.842 3.960 0.060 0.000 0.217 339 G C 1.662 176.469 174.900 -0.155 0.000 1.183 339 G CA 1.356 46.381 45.100 -0.125 0.000 0.776 339 G HN 0.624 nan 8.290 nan 0.000 0.552 340 V N 0.034 119.861 119.914 -0.145 0.000 2.379 340 V HA -0.107 4.049 4.120 0.060 0.000 0.245 340 V C 2.723 178.663 176.094 -0.257 0.000 1.044 340 V CA 2.479 64.678 62.300 -0.168 0.000 1.036 340 V CB -0.247 31.502 31.823 -0.124 0.000 0.664 340 V HN 0.492 nan 8.190 nan 0.000 0.453 341 Q N -0.406 119.213 119.800 -0.302 0.000 2.096 341 Q HA -0.270 4.106 4.340 0.060 0.000 0.204 341 Q C 2.181 177.587 176.000 -0.990 0.000 0.982 341 Q CA 2.331 57.809 55.803 -0.540 0.000 0.850 341 Q CB -0.122 28.374 28.738 -0.404 0.000 0.901 341 Q HN 0.719 nan 8.270 nan 0.000 0.422 342 E N -0.088 119.739 120.200 -0.623 0.000 2.208 342 E HA -0.098 4.288 4.350 0.060 0.000 0.193 342 E C 1.771 178.220 176.600 -0.251 0.000 0.988 342 E CA 0.647 56.789 56.400 -0.430 0.000 0.828 342 E CB 0.030 29.652 29.700 -0.130 0.000 0.763 342 E HN 0.332 nan 8.360 nan 0.000 0.478 343 A N 0.812 123.486 122.820 -0.244 0.000 1.930 343 A HA -0.128 4.228 4.320 0.060 0.000 0.217 343 A C 2.093 179.575 177.584 -0.170 0.000 1.175 343 A CA 0.837 52.778 52.037 -0.160 0.000 0.627 343 A CB -0.362 18.544 19.000 -0.155 0.000 0.815 343 A HN 0.148 nan 8.150 nan 0.000 0.443 344 I N -1.425 118.985 120.570 -0.267 0.000 2.252 344 I HA -0.235 3.971 4.170 0.060 0.000 0.245 344 I C 2.216 178.289 176.117 -0.074 0.000 1.102 344 I CA 1.077 62.241 61.300 -0.226 0.000 1.385 344 I CB -0.323 37.519 38.000 -0.264 0.000 1.064 344 I HN 0.371 nan 8.210 nan 0.000 0.414 345 Y N 0.562 120.837 120.300 -0.041 0.000 2.181 345 Y HA -0.172 4.413 4.550 0.060 0.000 0.288 345 Y C 2.917 178.788 175.900 -0.049 0.000 1.146 345 Y CA 0.678 58.765 58.100 -0.022 0.000 1.164 345 Y CB -1.342 37.114 38.460 -0.008 0.000 0.982 345 Y HN 0.092 nan 8.280 nan 0.000 0.515 346 S N -0.193 115.580 115.700 0.122 0.000 2.368 346 S HA -0.116 4.390 4.470 0.060 0.000 0.224 346 S C 2.020 176.625 174.600 0.009 0.000 1.029 346 S CA 0.876 59.129 58.200 0.090 0.000 0.988 346 S CB -0.456 62.813 63.200 0.114 0.000 0.838 346 S HN 0.175 nan 8.310 nan 0.000 0.462 347 L N 1.499 122.709 121.223 -0.021 0.000 2.093 347 L HA 0.072 4.447 4.340 0.060 0.000 0.208 347 L C 2.015 178.885 176.870 0.001 0.000 1.085 347 L CA 1.392 56.202 54.840 -0.049 0.000 0.755 347 L CB -1.121 40.828 42.059 -0.184 0.000 0.904 347 L HN 0.316 nan 8.230 nan 0.000 0.435 348 L N -1.933 119.321 121.223 0.053 0.000 2.141 348 L HA -0.196 4.180 4.340 0.060 0.000 0.209 348 L C 2.430 179.435 176.870 0.224 0.000 1.094 348 L CA 0.975 55.955 54.840 0.233 0.000 0.763 348 L CB -0.295 41.952 42.059 0.314 0.000 0.908 348 L HN 0.265 nan 8.230 nan 0.000 0.437 349 M N -0.989 118.550 119.600 -0.102 0.000 2.254 349 M HA -0.193 4.323 4.480 0.060 0.000 0.265 349 M C 2.259 178.437 176.300 -0.204 0.000 1.066 349 M CA 1.477 56.480 55.300 -0.496 0.000 1.123 349 M CB -0.129 31.973 32.600 -0.831 0.000 1.388 349 M HN 0.243 nan 8.290 nan 0.000 0.425 350 L N -0.051 121.116 121.223 -0.093 0.000 2.056 350 L HA -0.195 4.180 4.340 0.060 0.000 0.207 350 L C 2.303 179.167 176.870 -0.011 0.000 1.078 350 L CA 1.526 56.346 54.840 -0.033 0.000 0.749 350 L CB -0.225 41.836 42.059 0.002 0.000 0.901 350 L HN 0.269 nan 8.230 nan 0.000 0.433 351 E N -0.963 119.226 120.200 -0.018 0.000 2.208 351 E HA -0.162 4.224 4.350 0.060 0.000 0.193 351 E C 1.396 177.820 176.600 -0.293 0.000 0.988 351 E CA 1.019 57.339 56.400 -0.134 0.000 0.828 351 E CB 0.185 29.806 29.700 -0.131 0.000 0.763 351 E HN 0.478 nan 8.360 nan 0.000 0.478 352 H N -1.467 117.714 119.070 0.185 0.000 2.592 352 H HA 0.301 4.893 4.556 0.059 0.000 0.279 352 H C 0.526 176.005 175.328 0.251 0.000 1.089 352 H CA 0.364 56.549 56.048 0.228 0.000 1.150 352 H CB 0.654 30.601 29.762 0.308 0.000 1.575 352 H HN 0.204 nan 8.280 nan 0.000 0.547 353 G N 2.176 111.104 108.800 0.213 0.000 2.372 353 G HA2 -0.265 3.731 3.960 0.060 0.000 0.297 353 G HA3 -0.265 3.731 3.960 0.060 0.000 0.297 353 G C -0.171 174.861 174.900 0.220 0.000 1.005 353 G CA 0.964 46.152 45.100 0.146 0.000 1.173 353 G HN 0.532 nan 8.290 nan 0.000 0.511 354 F N -1.830 118.103 119.950 -0.027 0.000 2.693 354 F HA 0.796 5.359 4.527 0.059 0.000 0.309 354 F C -0.934 174.769 175.800 -0.162 0.000 1.129 354 F CA -2.253 55.707 58.000 -0.066 0.000 0.948 354 F CB 1.174 40.148 39.000 -0.042 0.000 1.315 354 F HN 0.027 nan 8.300 nan 0.000 0.447 355 I N 3.019 123.433 120.570 -0.260 0.000 2.355 355 I HA 0.604 4.809 4.170 0.060 0.000 0.288 355 I C 0.164 176.158 176.117 -0.204 0.000 0.999 355 I CA -1.006 59.990 61.300 -0.506 0.000 1.163 355 I CB 1.599 39.429 38.000 -0.284 0.000 1.316 355 I HN 0.962 nan 8.210 nan 0.000 0.454 356 A N 9.285 131.901 122.820 -0.341 0.000 2.445 356 A HA 0.484 4.840 4.320 0.060 0.000 0.242 356 A C -2.348 175.252 177.584 0.027 0.000 1.075 356 A CA -0.952 51.103 52.037 0.031 0.000 0.777 356 A CB -0.350 18.642 19.000 -0.014 0.000 1.013 356 A HN 0.417 nan 8.150 nan 0.000 0.493 357 P HA 0.170 nan 4.420 nan 0.000 0.277 357 P C -0.391 176.947 177.300 0.063 0.000 1.240 357 P CA -0.321 62.815 63.100 0.060 0.000 0.798 357 P CB 1.181 32.908 31.700 0.046 0.000 0.979 358 S N 2.075 117.826 115.700 0.085 0.000 2.464 358 S HA 0.366 4.872 4.470 0.060 0.000 0.313 358 S C 0.597 175.237 174.600 0.066 0.000 1.078 358 S CA -0.771 57.487 58.200 0.098 0.000 1.096 358 S CB -1.370 61.938 63.200 0.180 0.000 1.032 358 S HN 0.342 nan 8.310 nan 0.000 0.498 359 I N 1.738 122.326 120.570 0.030 0.000 3.021 359 I HA 0.480 4.686 4.170 0.060 0.000 0.303 359 I C 0.359 176.478 176.117 0.003 0.000 1.044 359 I CA -0.477 60.831 61.300 0.015 0.000 1.266 359 I CB 0.385 38.384 38.000 -0.003 0.000 1.447 359 I HN 0.486 nan 8.210 nan 0.000 0.593 360 N N 1.340 120.038 118.700 -0.003 0.000 2.800 360 N HA -0.170 4.606 4.740 0.060 0.000 0.250 360 N C -0.431 175.080 175.510 0.002 0.000 1.078 360 N CA 1.039 54.077 53.050 -0.020 0.000 0.804 360 N CB -1.525 36.924 38.487 -0.063 0.000 1.135 360 N HN 0.637 nan 8.380 nan 0.000 0.565 361 I N 1.265 121.857 120.570 0.036 0.000 2.227 361 I HA 0.028 4.233 4.170 0.060 0.000 0.297 361 I C 1.276 177.431 176.117 0.063 0.000 1.173 361 I CA -0.018 61.322 61.300 0.066 0.000 1.356 361 I CB 0.222 38.281 38.000 0.098 0.000 1.485 361 I HN 0.003 nan 8.210 nan 0.000 0.604 362 E N 2.923 123.163 120.200 0.066 0.000 2.208 362 E HA -0.063 4.323 4.350 0.060 0.000 0.193 362 E C 0.475 177.129 176.600 0.091 0.000 0.988 362 E CA 0.837 57.279 56.400 0.070 0.000 0.828 362 E CB 0.322 30.064 29.700 0.070 0.000 0.763 362 E HN 0.499 nan 8.360 nan 0.000 0.478 363 E N 0.722 120.991 120.200 0.115 0.000 2.409 363 E HA 0.152 4.538 4.350 0.060 0.000 0.259 363 E C -1.122 175.528 176.600 0.083 0.000 0.932 363 E CA -0.321 56.144 56.400 0.108 0.000 0.809 363 E CB 0.746 30.543 29.700 0.161 0.000 1.341 363 E HN 0.013 nan 8.360 nan 0.000 0.405 364 L N 3.351 124.615 121.223 0.067 0.000 2.525 364 L HA 0.041 4.417 4.340 0.060 0.000 0.278 364 L C 0.356 177.255 176.870 0.048 0.000 1.218 364 L CA 0.799 55.676 54.840 0.062 0.000 0.878 364 L CB 0.511 42.592 42.059 0.036 0.000 1.127 364 L HN 0.710 nan 8.230 nan 0.000 0.492 365 D N 3.416 123.852 120.400 0.061 0.000 2.424 365 D HA -0.054 4.621 4.640 0.060 0.000 0.244 365 D C 0.989 177.302 176.300 0.022 0.000 1.134 365 D CA -0.076 53.950 54.000 0.042 0.000 0.881 365 D CB 1.072 41.919 40.800 0.079 0.000 1.191 365 D HN 0.664 nan 8.370 nan 0.000 0.445 366 E N 2.206 122.414 120.200 0.014 0.000 2.338 366 E HA -0.197 4.188 4.350 0.060 0.000 0.197 366 E C 0.893 177.498 176.600 0.008 0.000 1.007 366 E CA 0.603 57.008 56.400 0.009 0.000 0.849 366 E CB 0.067 29.772 29.700 0.008 0.000 0.774 366 E HN 0.377 nan 8.360 nan 0.000 0.506 367 Q N 0.409 120.219 119.800 0.016 0.000 2.435 367 Q HA 0.101 4.477 4.340 0.060 0.000 0.207 367 Q C 1.024 177.026 176.000 0.003 0.000 0.956 367 Q CA 1.063 56.877 55.803 0.018 0.000 0.917 367 Q CB 0.542 29.302 28.738 0.037 0.000 0.997 367 Q HN 0.421 nan 8.270 nan 0.000 0.497 368 A N -0.007 122.804 122.820 -0.015 0.000 2.842 368 A HA 0.588 4.944 4.320 0.060 0.000 0.298 368 A C 1.199 178.743 177.584 -0.067 0.000 1.293 368 A CA 0.384 52.376 52.037 -0.075 0.000 0.959 368 A CB -0.218 18.695 19.000 -0.145 0.000 1.119 368 A HN 0.198 nan 8.150 nan 0.000 0.564 369 A N 0.540 123.340 122.820 -0.034 0.000 3.185 369 A HA 0.244 4.600 4.320 0.060 0.000 0.161 369 A C 1.747 179.312 177.584 -0.031 0.000 0.867 369 A CA 0.980 53.002 52.037 -0.024 0.000 1.131 369 A CB -1.393 17.601 19.000 -0.011 0.000 0.830 369 A HN 1.278 nan 8.150 nan 0.000 0.548 370 G N -0.439 108.349 108.800 -0.020 0.000 2.729 370 G HA2 0.392 4.387 3.960 0.060 0.000 0.275 370 G HA3 0.392 4.387 3.960 0.060 0.000 0.275 370 G C -0.154 174.730 174.900 -0.027 0.000 0.677 370 G CA 0.224 45.313 45.100 -0.019 0.000 2.102 370 G HN 0.371 nan 8.290 nan 0.000 0.567 371 L N -0.589 120.605 121.223 -0.048 0.000 2.194 371 L HA 0.462 4.837 4.340 0.060 0.000 0.248 371 L C 0.246 177.074 176.870 -0.069 0.000 1.071 371 L CA -1.051 53.750 54.840 -0.065 0.000 0.901 371 L CB 2.011 44.011 42.059 -0.099 0.000 1.497 371 L HN 0.180 nan 8.230 nan 0.000 0.442 372 N N 1.091 119.742 118.700 -0.082 0.000 2.918 372 N HA 0.307 5.082 4.740 0.060 0.000 0.270 372 N C -1.106 174.371 175.510 -0.055 0.000 1.536 372 N CA -0.373 52.641 53.050 -0.060 0.000 0.877 372 N CB 0.478 38.933 38.487 -0.052 0.000 1.190 372 N HN 0.332 nan 8.380 nan 0.000 0.492 373 I N 2.555 123.083 120.570 -0.070 0.000 2.406 373 I HA 0.096 4.302 4.170 0.060 0.000 0.293 373 I C 0.459 176.588 176.117 0.020 0.000 1.101 373 I CA -0.258 61.015 61.300 -0.046 0.000 1.334 373 I CB 0.456 38.400 38.000 -0.094 0.000 1.421 373 I HN 0.023 nan 8.210 nan 0.000 0.513 374 V N 7.211 127.159 119.914 0.058 0.000 2.439 374 V HA 0.061 4.217 4.120 0.060 0.000 0.271 374 V C 1.459 177.597 176.094 0.073 0.000 1.040 374 V CA 0.124 62.462 62.300 0.064 0.000 1.002 374 V CB 0.840 32.712 31.823 0.081 0.000 1.000 374 V HN 0.900 nan 8.190 nan 0.000 0.477 375 T N 0.587 115.175 114.554 0.055 0.000 3.054 375 T HA 0.306 4.692 4.350 0.060 0.000 0.255 375 T C 0.270 174.995 174.700 0.042 0.000 1.035 375 T CA -0.280 61.853 62.100 0.054 0.000 0.941 375 T CB 0.274 69.171 68.868 0.049 0.000 1.026 375 T HN 0.506 nan 8.240 nan 0.000 0.533 376 E N 1.621 121.845 120.200 0.040 0.000 2.248 376 E HA 0.371 4.757 4.350 0.060 0.000 0.267 376 E C -0.893 175.733 176.600 0.044 0.000 0.877 376 E CA -0.603 55.818 56.400 0.033 0.000 0.759 376 E CB 1.893 31.609 29.700 0.026 0.000 1.182 376 E HN 0.034 nan 8.360 nan 0.000 0.418 377 T N 2.491 117.073 114.554 0.046 0.000 2.761 377 T HA 0.193 4.578 4.350 0.060 0.000 0.287 377 T C 0.247 174.992 174.700 0.073 0.000 0.931 377 T CA 0.338 62.486 62.100 0.081 0.000 1.164 377 T CB -0.244 68.651 68.868 0.046 0.000 0.876 377 T HN 0.448 nan 8.240 nan 0.000 0.534 378 T N 1.216 115.825 114.554 0.092 0.000 2.824 378 T HA 0.392 4.778 4.350 0.060 0.000 0.282 378 T C -0.702 174.056 174.700 0.096 0.000 0.993 378 T CA -1.203 60.938 62.100 0.068 0.000 0.967 378 T CB 1.096 69.988 68.868 0.039 0.000 0.960 378 T HN 0.227 nan 8.240 nan 0.000 0.441 379 D N 2.873 123.323 120.400 0.082 0.000 2.348 379 D HA 0.430 5.105 4.640 0.060 0.000 0.253 379 D C 0.214 176.552 176.300 0.062 0.000 1.161 379 D CA 0.172 54.231 54.000 0.097 0.000 0.876 379 D CB 0.828 41.667 40.800 0.065 0.000 1.160 379 D HN 0.640 nan 8.370 nan 0.000 0.459 380 R N 1.108 121.644 120.500 0.060 0.000 2.629 380 R HA 0.126 4.501 4.340 0.060 0.000 0.266 380 R C -1.178 175.136 176.300 0.024 0.000 1.051 380 R CA -0.600 55.516 56.100 0.028 0.000 0.895 380 R CB 1.541 31.845 30.300 0.007 0.000 1.246 380 R HN 0.242 nan 8.270 nan 0.000 0.459 381 E N 5.042 125.253 120.200 0.019 0.000 1.865 381 E HA 0.138 4.523 4.350 0.060 0.000 0.269 381 E C -0.574 176.030 176.600 0.007 0.000 1.177 381 E CA -0.130 56.280 56.400 0.016 0.000 0.932 381 E CB 0.302 30.011 29.700 0.016 0.000 1.066 381 E HN 0.370 nan 8.360 nan 0.000 0.405 382 L N 2.358 123.580 121.223 -0.002 0.000 2.399 382 L HA 0.267 4.642 4.340 0.060 0.000 0.266 382 L C 1.258 178.131 176.870 0.005 0.000 1.114 382 L CA -0.267 54.572 54.840 -0.002 0.000 0.804 382 L CB 1.291 43.338 42.059 -0.021 0.000 1.146 382 L HN 0.389 nan 8.230 nan 0.000 0.451 383 T N -1.705 112.856 114.554 0.012 0.000 3.115 383 T HA 0.086 4.472 4.350 0.060 0.000 0.256 383 T C 0.204 174.915 174.700 0.018 0.000 0.970 383 T CA 0.207 62.314 62.100 0.011 0.000 1.010 383 T CB 0.723 69.596 68.868 0.009 0.000 1.151 383 T HN 0.607 nan 8.240 nan 0.000 0.479 384 T N 3.089 117.658 114.554 0.025 0.000 2.881 384 T HA 0.678 5.064 4.350 0.060 0.000 0.291 384 T C -0.709 174.018 174.700 0.045 0.000 0.990 384 T CA -0.704 61.415 62.100 0.032 0.000 0.976 384 T CB 1.982 70.869 68.868 0.031 0.000 0.970 384 T HN 0.240 nan 8.240 nan 0.000 0.438 385 V N 1.210 121.156 119.914 0.053 0.000 2.769 385 V HA 0.849 5.005 4.120 0.060 0.000 0.312 385 V C -0.553 175.561 176.094 0.032 0.000 1.061 385 V CA -1.233 61.111 62.300 0.072 0.000 0.931 385 V CB 2.087 33.999 31.823 0.149 0.000 1.010 385 V HN 0.985 nan 8.190 nan 0.000 0.433 386 M N 3.254 122.843 119.600 -0.018 0.000 2.393 386 M HA 0.719 5.235 4.480 0.060 0.000 0.316 386 M C -0.961 175.294 176.300 -0.074 0.000 1.087 386 M CA -0.229 55.062 55.300 -0.016 0.000 0.937 386 M CB 2.108 34.733 32.600 0.042 0.000 1.668 386 M HN 0.932 nan 8.290 nan 0.000 0.438 387 S N 3.479 119.146 115.700 -0.055 0.000 2.561 387 S HA 0.585 5.091 4.470 0.060 0.000 0.303 387 S C -1.243 173.281 174.600 -0.127 0.000 1.110 387 S CA -0.751 57.395 58.200 -0.090 0.000 1.034 387 S CB 0.951 64.106 63.200 -0.076 0.000 1.010 387 S HN 0.850 nan 8.310 nan 0.000 0.482 388 N N 2.094 120.682 118.700 -0.188 0.000 2.443 388 N HA 0.563 5.339 4.740 0.060 0.000 0.295 388 N C -1.319 173.817 175.510 -0.623 0.000 1.076 388 N CA -0.337 52.477 53.050 -0.393 0.000 0.919 388 N CB 1.882 40.142 38.487 -0.378 0.000 1.176 388 N HN 0.451 nan 8.380 nan 0.000 0.487 389 S N 1.345 116.488 115.700 -0.928 0.000 2.619 389 S HA 0.652 5.158 4.470 0.060 0.000 0.280 389 S C -1.384 172.555 174.600 -1.102 0.000 1.150 389 S CA -0.547 57.087 58.200 -0.944 0.000 0.978 389 S CB 0.514 63.443 63.200 -0.451 0.000 1.041 389 S HN 0.307 nan 8.310 nan 0.000 0.485 390 F N 0.676 120.063 119.950 -0.939 0.000 2.603 390 F HA 0.919 5.481 4.527 0.057 0.000 0.317 390 F C 0.700 176.325 175.800 -0.290 0.000 1.066 390 F CA -0.937 56.793 58.000 -0.450 0.000 0.941 390 F CB 1.822 40.658 39.000 -0.273 0.000 1.291 390 F HN 0.672 nan 8.300 nan 0.000 0.472 391 G N -0.035 108.863 108.800 0.164 0.000 2.692 391 G HA2 0.567 4.563 3.960 0.060 0.000 0.291 391 G HA3 0.567 4.563 3.960 0.060 0.000 0.291 391 G C -1.735 173.331 174.900 0.277 0.000 1.423 391 G CA -0.775 44.403 45.100 0.130 0.000 0.843 391 G HN 0.214 nan 8.290 nan 0.000 0.486 392 F N 0.566 120.620 119.950 0.172 0.000 2.629 392 F HA 0.383 4.943 4.527 0.054 0.000 0.369 392 F C 1.680 177.540 175.800 0.099 0.000 1.125 392 F CA 1.064 59.145 58.000 0.136 0.000 1.330 392 F CB 0.725 39.807 39.000 0.138 0.000 1.071 392 F HN 1.232 nan 8.300 nan 0.000 0.595 393 G N 0.668 109.626 108.800 0.263 0.000 2.159 393 G HA2 0.087 4.083 3.960 0.060 0.000 0.227 393 G HA3 0.087 4.083 3.960 0.060 0.000 0.227 393 G C 0.795 175.763 174.900 0.114 0.000 0.986 393 G CA 0.154 45.343 45.100 0.149 0.000 0.651 393 G HN 1.871 nan 8.290 nan 0.000 0.523 394 G N -0.911 107.968 108.800 0.131 0.000 2.272 394 G HA2 0.113 4.109 3.960 0.060 0.000 0.280 394 G HA3 0.113 4.109 3.960 0.060 0.000 0.280 394 G C 0.302 175.256 174.900 0.090 0.000 1.067 394 G CA 1.344 46.493 45.100 0.082 0.000 0.902 394 G HN 1.982 nan 8.290 nan 0.000 0.500 395 T N 0.453 115.094 114.554 0.145 0.000 2.749 395 T HA 0.585 4.971 4.350 0.060 0.000 0.287 395 T C 0.047 174.907 174.700 0.266 0.000 0.970 395 T CA -0.555 61.658 62.100 0.188 0.000 0.980 395 T CB 0.320 69.310 68.868 0.204 0.000 0.924 395 T HN 0.373 nan 8.240 nan 0.000 0.456 396 N N 3.065 121.933 118.700 0.280 0.000 2.272 396 N HA 0.728 5.504 4.740 0.060 0.000 0.305 396 N C -1.266 174.369 175.510 0.208 0.000 1.103 396 N CA -0.742 52.516 53.050 0.346 0.000 0.791 396 N CB 2.201 40.864 38.487 0.293 0.000 1.356 396 N HN 0.726 nan 8.380 nan 0.000 0.486 397 A N 0.533 123.357 122.820 0.007 0.000 2.486 397 A HA 0.793 5.149 4.320 0.060 0.000 0.300 397 A C -0.905 176.618 177.584 -0.101 0.000 1.048 397 A CA -0.491 51.453 52.037 -0.155 0.000 0.696 397 A CB 1.586 20.242 19.000 -0.574 0.000 1.278 397 A HN 0.478 nan 8.150 nan 0.000 0.405 398 T N 1.875 116.427 114.554 -0.004 0.000 2.971 398 T HA 0.586 4.972 4.350 0.060 0.000 0.304 398 T C -1.095 173.654 174.700 0.082 0.000 1.038 398 T CA -0.242 61.860 62.100 0.004 0.000 1.007 398 T CB 0.909 69.795 68.868 0.031 0.000 1.055 398 T HN 0.514 nan 8.240 nan 0.000 0.451 399 L N 2.714 123.960 121.223 0.038 0.000 2.362 399 L HA 0.770 5.146 4.340 0.060 0.000 0.275 399 L C -0.850 176.041 176.870 0.035 0.000 0.998 399 L CA -1.125 53.748 54.840 0.055 0.000 0.820 399 L CB 2.103 44.160 42.059 -0.004 0.000 1.270 399 L HN 0.340 nan 8.230 nan 0.000 0.415 400 V N 4.035 123.980 119.914 0.052 0.000 2.409 400 V HA 0.493 4.649 4.120 0.060 0.000 0.291 400 V C -0.140 175.974 176.094 0.033 0.000 1.020 400 V CA -0.322 62.005 62.300 0.045 0.000 0.848 400 V CB 1.765 33.624 31.823 0.060 0.000 0.990 400 V HN 0.709 nan 8.190 nan 0.000 0.430 401 M N 5.166 124.781 119.600 0.024 0.000 2.364 401 M HA 0.647 5.163 4.480 0.060 0.000 0.334 401 M C -0.416 175.896 176.300 0.021 0.000 1.107 401 M CA -0.240 55.069 55.300 0.016 0.000 0.988 401 M CB 2.209 34.812 32.600 0.005 0.000 1.673 401 M HN 0.551 nan 8.290 nan 0.000 0.441 402 R N 1.514 122.023 120.500 0.015 0.000 2.744 402 R HA 0.507 4.883 4.340 0.060 0.000 0.279 402 R C -1.019 175.284 176.300 0.005 0.000 0.977 402 R CA -0.798 55.310 56.100 0.013 0.000 0.906 402 R CB 1.889 32.196 30.300 0.012 0.000 1.197 402 R HN 0.628 nan 8.270 nan 0.000 0.463 403 K N 2.368 122.769 120.400 0.002 0.000 2.276 403 K HA 0.147 4.503 4.320 0.060 0.000 0.259 403 K C 0.060 176.651 176.600 -0.015 0.000 1.001 403 K CA -0.124 56.158 56.287 -0.008 0.000 0.927 403 K CB 0.584 33.080 32.500 -0.007 0.000 0.969 403 K HN 0.385 nan 8.250 nan 0.000 0.490 404 L N 0.000 121.206 121.223 -0.028 0.000 2.949 404 L HA 0.000 4.376 4.340 0.060 0.000 0.249 404 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 404 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502