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 2aq7_1_D 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 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.502 32.500 0.002 0.000 1.064 3 R N 0.887 121.388 120.500 0.002 0.000 2.540 3 R HA 0.729 5.071 4.340 0.003 0.000 0.287 3 R C -0.714 175.579 176.300 -0.011 0.000 0.980 3 R CA -0.769 55.330 56.100 -0.000 0.000 0.966 3 R CB 1.751 32.052 30.300 0.001 0.000 1.106 3 R HN 0.580 nan 8.270 nan 0.000 0.480 4 A N 2.007 124.818 122.820 -0.016 0.000 2.331 4 A HA 0.651 4.973 4.320 0.003 0.000 0.320 4 A C -0.516 177.049 177.584 -0.031 0.000 1.138 4 A CA -0.690 51.327 52.037 -0.033 0.000 0.790 4 A CB 1.150 20.122 19.000 -0.047 0.000 1.206 4 A HN 0.530 nan 8.150 nan 0.000 0.470 5 V N 0.045 119.937 119.914 -0.036 0.000 3.001 5 V HA 0.707 4.829 4.120 0.003 0.000 0.314 5 V C -0.666 175.411 176.094 -0.029 0.000 1.099 5 V CA -1.069 61.215 62.300 -0.026 0.000 0.989 5 V CB 1.791 33.601 31.823 -0.022 0.000 1.040 5 V HN 0.619 nan 8.190 nan 0.000 0.434 6 I N 3.329 123.899 120.570 -0.001 0.000 2.304 6 I HA 0.386 4.557 4.170 0.003 0.000 0.291 6 I C 1.156 177.352 176.117 0.131 0.000 1.018 6 I CA 0.242 61.554 61.300 0.020 0.000 1.260 6 I CB 0.967 38.963 38.000 -0.007 0.000 1.390 6 I HN 1.039 nan 8.210 nan 0.000 0.475 7 T N 1.255 115.875 114.554 0.110 0.000 3.084 7 T HA 0.510 4.862 4.350 0.003 0.000 0.270 7 T C 0.521 175.378 174.700 0.262 0.000 1.008 7 T CA -0.332 61.863 62.100 0.158 0.000 0.900 7 T CB 0.413 69.315 68.868 0.056 0.000 1.084 7 T HN 0.776 nan 8.240 nan 0.000 0.538 8 G N 1.318 110.274 108.800 0.261 0.000 2.596 8 G HA2 0.523 4.484 3.960 0.003 0.000 0.296 8 G HA3 0.523 4.484 3.960 0.003 0.000 0.296 8 G C -1.976 172.942 174.900 0.031 0.000 1.513 8 G CA -0.883 44.356 45.100 0.232 0.000 0.851 8 G HN 0.666 nan 8.290 nan 0.000 0.548 9 L N -1.043 120.171 121.223 -0.014 0.000 2.479 9 L HA 1.086 5.428 4.340 0.003 0.000 0.255 9 L C 0.015 176.848 176.870 -0.061 0.000 1.026 9 L CA -0.815 53.956 54.840 -0.114 0.000 0.842 9 L CB 1.872 43.764 42.059 -0.278 0.000 1.444 9 L HN 1.423 nan 8.230 nan 0.000 0.409 10 G N 0.376 109.129 108.800 -0.078 0.000 2.742 10 G HA2 0.720 4.682 3.960 0.003 0.000 0.296 10 G HA3 0.720 4.682 3.960 0.003 0.000 0.296 10 G C -2.201 172.663 174.900 -0.060 0.000 1.436 10 G CA -0.554 44.512 45.100 -0.056 0.000 0.928 10 G HN 0.976 nan 8.290 nan 0.000 0.520 11 I N 0.815 121.364 120.570 -0.035 0.000 2.775 11 I HA 0.630 4.801 4.170 0.003 0.000 0.295 11 I C -1.463 174.644 176.117 -0.018 0.000 1.287 11 I CA -0.937 60.341 61.300 -0.036 0.000 1.029 11 I CB 2.348 40.329 38.000 -0.032 0.000 1.282 11 I HN 0.355 nan 8.210 nan 0.000 0.426 12 V N 6.171 126.063 119.914 -0.037 0.000 2.419 12 V HA 0.578 4.700 4.120 0.003 0.000 0.287 12 V C -0.407 175.597 176.094 -0.149 0.000 1.017 12 V CA -0.245 62.011 62.300 -0.074 0.000 0.844 12 V CB 1.393 33.188 31.823 -0.046 0.000 1.011 12 V HN 0.731 nan 8.190 nan 0.000 0.429 13 S N 2.610 118.245 115.700 -0.109 0.000 2.627 13 S HA 0.460 4.932 4.470 0.003 0.000 0.283 13 S C 1.294 175.836 174.600 -0.096 0.000 1.127 13 S CA 0.186 58.341 58.200 -0.075 0.000 0.863 13 S CB 2.215 65.455 63.200 0.066 0.000 1.121 13 S HN 0.925 nan 8.310 nan 0.000 0.479 14 S N 1.827 117.479 115.700 -0.081 0.000 2.419 14 S HA -0.094 4.378 4.470 0.003 0.000 0.233 14 S C 1.454 176.025 174.600 -0.048 0.000 1.016 14 S CA 1.328 59.480 58.200 -0.080 0.000 0.974 14 S CB -0.970 62.194 63.200 -0.060 0.000 0.786 14 S HN 0.881 nan 8.310 nan 0.000 0.492 15 I N -2.089 118.459 120.570 -0.036 0.000 3.891 15 I HA 0.668 4.840 4.170 0.003 0.000 0.331 15 I C 0.576 176.673 176.117 -0.034 0.000 1.406 15 I CA -0.350 60.922 61.300 -0.046 0.000 1.139 15 I CB -0.037 37.907 38.000 -0.092 0.000 1.056 15 I HN 0.318 nan 8.210 nan 0.000 0.399 16 G N 1.136 109.922 108.800 -0.023 0.000 2.368 16 G HA2 0.011 3.973 3.960 0.003 0.000 0.301 16 G HA3 0.011 3.973 3.960 0.003 0.000 0.301 16 G C -0.829 174.062 174.900 -0.015 0.000 1.640 16 G CA -0.670 44.421 45.100 -0.015 0.000 0.941 16 G HN 0.026 nan 8.290 nan 0.000 0.695 17 N N 0.580 119.273 118.700 -0.013 0.000 2.270 17 N HA 0.110 4.852 4.740 0.003 0.000 0.198 17 N C 0.527 176.040 175.510 0.005 0.000 1.117 17 N CA 0.557 53.601 53.050 -0.009 0.000 0.845 17 N CB 0.144 38.630 38.487 -0.003 0.000 0.980 17 N HN 0.840 nan 8.380 nan 0.000 0.486 18 N N -1.194 117.511 118.700 0.009 0.000 3.179 18 N HA -0.016 4.725 4.740 0.003 0.000 0.250 18 N C 0.285 175.809 175.510 0.022 0.000 1.507 18 N CA -0.464 52.595 53.050 0.015 0.000 0.883 18 N CB 0.920 39.416 38.487 0.016 0.000 1.435 18 N HN -0.177 nan 8.380 nan 0.000 0.532 19 Q N -0.341 119.477 119.800 0.030 0.000 2.167 19 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 19 Q C 1.138 177.152 176.000 0.023 0.000 0.970 19 Q CA 1.509 57.339 55.803 0.045 0.000 0.855 19 Q CB -0.168 28.611 28.738 0.069 0.000 0.911 19 Q HN 0.487 nan 8.270 nan 0.000 0.438 20 Q N 1.264 121.069 119.800 0.008 0.000 2.096 20 Q HA -0.144 4.198 4.340 0.003 0.000 0.204 20 Q C 1.759 177.735 176.000 -0.039 0.000 0.982 20 Q CA 2.079 57.867 55.803 -0.025 0.000 0.850 20 Q CB -0.035 28.694 28.738 -0.016 0.000 0.901 20 Q HN 0.612 nan 8.270 nan 0.000 0.422 21 E N -0.854 119.333 120.200 -0.021 0.000 2.072 21 E HA -0.113 4.239 4.350 0.003 0.000 0.191 21 E C 1.995 178.577 176.600 -0.031 0.000 0.985 21 E CA 1.129 57.513 56.400 -0.027 0.000 0.801 21 E CB 0.032 29.722 29.700 -0.016 0.000 0.750 21 E HN 0.106 nan 8.360 nan 0.000 0.452 22 V N 2.022 121.933 119.914 -0.005 0.000 2.295 22 V HA -0.270 3.852 4.120 0.003 0.000 0.246 22 V C 2.374 178.457 176.094 -0.019 0.000 1.049 22 V CA 1.428 63.733 62.300 0.008 0.000 1.024 22 V CB -0.460 31.426 31.823 0.105 0.000 0.648 22 V HN 0.337 nan 8.190 nan 0.000 0.447 23 L N -0.040 121.169 121.223 -0.023 0.000 1.990 23 L HA -0.271 4.070 4.340 0.003 0.000 0.213 23 L C 2.601 179.374 176.870 -0.161 0.000 1.072 23 L CA 2.312 57.103 54.840 -0.081 0.000 0.755 23 L CB -0.624 41.321 42.059 -0.190 0.000 0.889 23 L HN 0.400 nan 8.230 nan 0.000 0.432 24 A N -1.287 121.447 122.820 -0.143 0.000 1.902 24 A HA -0.205 4.117 4.320 0.003 0.000 0.217 24 A C 2.369 179.876 177.584 -0.128 0.000 1.181 24 A CA 2.028 53.977 52.037 -0.148 0.000 0.623 24 A CB -0.659 18.277 19.000 -0.107 0.000 0.818 24 A HN 0.524 nan 8.150 nan 0.000 0.443 25 S N -0.155 115.486 115.700 -0.098 0.000 2.356 25 S HA -0.100 4.372 4.470 0.003 0.000 0.223 25 S C 1.841 176.382 174.600 -0.098 0.000 1.032 25 S CA 1.465 59.610 58.200 -0.091 0.000 1.005 25 S CB -0.473 62.674 63.200 -0.087 0.000 0.867 25 S HN 0.514 nan 8.310 nan 0.000 0.449 26 L N 1.011 122.180 121.223 -0.091 0.000 2.042 26 L HA -0.135 4.207 4.340 0.003 0.000 0.210 26 L C 2.761 179.629 176.870 -0.003 0.000 1.076 26 L CA 1.296 56.125 54.840 -0.018 0.000 0.749 26 L CB -0.471 41.675 42.059 0.145 0.000 0.893 26 L HN 0.231 nan 8.230 nan 0.000 0.432 27 R N -0.412 119.969 120.500 -0.198 0.000 2.092 27 R HA -0.116 4.225 4.340 0.003 0.000 0.231 27 R C 1.927 178.135 176.300 -0.154 0.000 1.119 27 R CA 0.857 56.765 56.100 -0.321 0.000 0.970 27 R CB -0.189 29.806 30.300 -0.508 0.000 0.864 27 R HN 0.285 nan 8.270 nan 0.000 0.440 28 E N -0.205 119.923 120.200 -0.121 0.000 2.481 28 E HA 0.007 4.359 4.350 0.003 0.000 0.195 28 E C 0.700 177.269 176.600 -0.051 0.000 1.047 28 E CA 0.396 56.748 56.400 -0.080 0.000 0.867 28 E CB 0.329 29.985 29.700 -0.074 0.000 0.858 28 E HN 0.521 nan 8.360 nan 0.000 0.513 29 G N 2.458 111.231 108.800 -0.045 0.000 2.221 29 G HA2 -0.353 3.609 3.960 0.003 0.000 0.265 29 G HA3 -0.353 3.609 3.960 0.003 0.000 0.265 29 G C 0.268 175.146 174.900 -0.037 0.000 1.041 29 G CA 0.667 45.748 45.100 -0.032 0.000 0.807 29 G HN 0.244 nan 8.290 nan 0.000 0.502 30 R N 0.425 120.896 120.500 -0.049 0.000 2.267 30 R HA 0.478 4.820 4.340 0.003 0.000 0.319 30 R C 0.804 177.080 176.300 -0.040 0.000 1.067 30 R CA 0.201 56.277 56.100 -0.040 0.000 0.936 30 R CB 0.486 30.760 30.300 -0.044 0.000 1.006 30 R HN 0.235 nan 8.270 nan 0.000 0.452 31 S N 2.230 117.917 115.700 -0.022 0.000 2.549 31 S HA 0.147 4.619 4.470 0.003 0.000 0.283 31 S C 1.010 175.608 174.600 -0.004 0.000 1.320 31 S CA -0.074 58.119 58.200 -0.012 0.000 1.058 31 S CB 1.003 64.207 63.200 0.005 0.000 0.882 31 S HN 0.800 nan 8.310 nan 0.000 0.498 32 G N 4.254 113.051 108.800 -0.004 0.000 3.337 32 G HA2 0.233 4.195 3.960 0.003 0.000 0.246 32 G HA3 0.233 4.195 3.960 0.003 0.000 0.246 32 G C 0.117 175.043 174.900 0.043 0.000 1.131 32 G CA -0.239 44.864 45.100 0.005 0.000 0.773 32 G HN 0.606 nan 8.290 nan 0.000 0.544 33 I N 2.515 123.125 120.570 0.066 0.000 2.365 33 I HA 0.388 4.560 4.170 0.003 0.000 0.291 33 I C 0.557 176.768 176.117 0.157 0.000 1.004 33 I CA -0.361 61.011 61.300 0.121 0.000 1.311 33 I CB 0.626 38.689 38.000 0.105 0.000 1.401 33 I HN 0.067 nan 8.210 nan 0.000 0.491 34 T N 2.679 117.379 114.554 0.243 0.000 2.887 34 T HA 0.533 4.885 4.350 0.003 0.000 0.292 34 T C -0.497 174.371 174.700 0.280 0.000 1.087 34 T CA -0.755 61.504 62.100 0.264 0.000 1.009 34 T CB 1.767 70.804 68.868 0.281 0.000 1.203 34 T HN 0.233 nan 8.240 nan 0.000 0.518 35 F N 1.539 121.546 119.950 0.095 0.000 2.471 35 F HA 0.521 5.049 4.527 0.003 0.000 0.353 35 F C 0.512 176.233 175.800 -0.132 0.000 1.113 35 F CA 0.002 58.003 58.000 0.002 0.000 1.262 35 F CB 0.825 39.829 39.000 0.007 0.000 1.146 35 F HN 0.670 nan 8.300 nan 0.000 0.578 36 S N 5.000 119.910 115.700 -1.317 0.000 2.594 36 S HA 0.174 4.646 4.470 0.003 0.000 0.322 36 S C 0.530 174.247 174.600 -1.473 0.000 1.085 36 S CA -0.714 56.583 58.200 -1.505 0.000 1.116 36 S CB 1.267 63.177 63.200 -2.151 0.000 0.979 36 S HN 0.906 nan 8.310 nan 0.000 0.465 37 Q N 3.350 122.577 119.800 -0.954 0.000 2.124 37 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 37 Q C 1.776 177.524 176.000 -0.420 0.000 0.977 37 Q CA 2.323 57.829 55.803 -0.495 0.000 0.850 37 Q CB -0.185 28.493 28.738 -0.100 0.000 0.901 37 Q HN 0.914 nan 8.270 nan 0.000 0.429 38 E N -0.519 119.424 120.200 -0.428 0.000 2.049 38 E HA -0.219 4.133 4.350 0.003 0.000 0.198 38 E C 1.834 178.257 176.600 -0.296 0.000 1.007 38 E CA 1.484 57.724 56.400 -0.267 0.000 0.809 38 E CB -0.216 29.422 29.700 -0.104 0.000 0.749 38 E HN 0.457 nan 8.360 nan 0.000 0.450 39 L N 0.548 121.494 121.223 -0.461 0.000 2.027 39 L HA -0.173 4.169 4.340 0.003 0.000 0.206 39 L C 2.885 179.609 176.870 -0.243 0.000 1.074 39 L CA 1.499 56.184 54.840 -0.259 0.000 0.745 39 L CB -0.537 41.356 42.059 -0.277 0.000 0.898 39 L HN 0.166 nan 8.230 nan 0.000 0.433 40 K N 0.374 120.513 120.400 -0.434 0.000 2.032 40 K HA -0.236 4.086 4.320 0.003 0.000 0.209 40 K C 1.692 178.093 176.600 -0.332 0.000 1.048 40 K CA 2.073 58.023 56.287 -0.561 0.000 0.927 40 K CB -0.052 32.015 32.500 -0.723 0.000 0.712 40 K HN 0.190 nan 8.250 nan 0.000 0.441 41 D N 0.247 120.473 120.400 -0.291 0.000 2.149 41 D HA -0.152 4.489 4.640 0.003 0.000 0.198 41 D C 1.937 178.063 176.300 -0.290 0.000 0.990 41 D CA 1.671 55.526 54.000 -0.243 0.000 0.839 41 D CB -0.291 40.378 40.800 -0.217 0.000 0.948 41 D HN 0.393 nan 8.370 nan 0.000 0.460 42 S N -0.874 114.612 115.700 -0.358 0.000 2.507 42 S HA 0.067 4.539 4.470 0.003 0.000 0.235 42 S C 1.764 176.202 174.600 -0.271 0.000 0.988 42 S CA 1.100 59.009 58.200 -0.485 0.000 0.944 42 S CB -0.037 62.852 63.200 -0.519 0.000 0.762 42 S HN 0.373 nan 8.310 nan 0.000 0.526 43 G N 0.486 109.189 108.800 -0.161 0.000 2.141 43 G HA2 -0.226 3.735 3.960 0.003 0.000 0.231 43 G HA3 -0.226 3.735 3.960 0.003 0.000 0.231 43 G C -0.025 174.881 174.900 0.011 0.000 0.984 43 G CA 0.130 45.188 45.100 -0.071 0.000 0.660 43 G HN 0.500 nan 8.290 nan 0.000 0.525 44 M N -0.578 119.048 119.600 0.044 0.000 2.198 44 M HA 0.401 4.883 4.480 0.003 0.000 0.315 44 M C 1.883 178.284 176.300 0.167 0.000 1.134 44 M CA -0.010 55.352 55.300 0.104 0.000 1.171 44 M CB 0.524 33.195 32.600 0.118 0.000 1.413 44 M HN 0.175 nan 8.290 nan 0.000 0.467 45 R N -0.345 120.187 120.500 0.054 0.000 2.173 45 R HA 0.095 4.437 4.340 0.003 0.000 0.208 45 R C 0.442 176.568 176.300 -0.289 0.000 1.035 45 R CA 0.223 56.273 56.100 -0.084 0.000 1.004 45 R CB 0.167 30.431 30.300 -0.060 0.000 0.917 45 R HN 0.532 nan 8.270 nan 0.000 0.462 46 S N 0.495 116.128 115.700 -0.112 0.000 2.465 46 S HA 0.114 4.585 4.470 0.003 0.000 0.279 46 S C -0.060 174.548 174.600 0.013 0.000 1.201 46 S CA -0.533 57.607 58.200 -0.100 0.000 1.053 46 S CB 0.279 63.462 63.200 -0.030 0.000 0.953 46 S HN 0.340 nan 8.310 nan 0.000 0.488 47 H N 2.733 121.777 119.070 -0.044 0.000 2.512 47 H HA 0.323 4.880 4.556 0.003 0.000 0.276 47 H C -0.059 175.118 175.328 -0.251 0.000 1.126 47 H CA -0.571 55.372 56.048 -0.176 0.000 1.060 47 H CB 0.555 30.302 29.762 -0.025 0.000 1.646 47 H HN 0.445 nan 8.280 nan 0.000 0.571 48 V N -1.494 118.417 119.914 -0.005 0.000 2.735 48 V HA 0.585 4.707 4.120 0.003 0.000 0.310 48 V C -1.301 174.895 176.094 0.169 0.000 1.061 48 V CA -0.952 61.380 62.300 0.053 0.000 0.913 48 V CB 2.081 33.986 31.823 0.137 0.000 1.005 48 V HN 0.384 nan 8.190 nan 0.000 0.428 49 W N 1.902 123.223 121.300 0.034 0.000 3.213 49 W HA 0.819 5.480 4.660 0.003 0.000 0.318 49 W C -0.257 176.285 176.519 0.037 0.000 1.248 49 W CA -1.744 55.623 57.345 0.036 0.000 1.187 49 W CB 1.079 30.555 29.460 0.027 0.000 1.403 49 W HN 1.024 nan 8.180 nan 0.000 0.556 50 G N 4.098 113.005 108.800 0.177 0.000 2.977 50 G HA2 0.260 4.221 3.960 0.003 0.000 0.306 50 G HA3 0.260 4.221 3.960 0.003 0.000 0.306 50 G C -0.188 174.600 174.900 -0.187 0.000 0.885 50 G CA -0.606 44.505 45.100 0.017 0.000 1.649 50 G HN 0.563 nan 8.290 nan 0.000 0.514 51 N N 0.926 119.436 118.700 -0.316 0.000 2.524 51 N HA 0.180 4.922 4.740 0.003 0.000 0.283 51 N C -0.232 175.099 175.510 -0.299 0.000 1.142 51 N CA -0.565 52.168 53.050 -0.528 0.000 0.984 51 N CB 1.942 39.999 38.487 -0.717 0.000 1.155 51 N HN -0.051 nan 8.380 nan 0.000 0.467 52 V N 1.564 121.278 119.914 -0.333 0.000 2.470 52 V HA 0.068 4.190 4.120 0.003 0.000 0.276 52 V C 0.669 176.677 176.094 -0.143 0.000 1.040 52 V CA -0.240 61.895 62.300 -0.276 0.000 1.008 52 V CB -0.017 31.523 31.823 -0.471 0.000 0.990 52 V HN 0.617 nan 8.190 nan 0.000 0.477 53 K N 5.417 125.764 120.400 -0.088 0.000 2.559 53 K HA 0.523 4.845 4.320 0.003 0.000 0.236 53 K C -0.914 175.680 176.600 -0.011 0.000 1.185 53 K CA -0.242 56.028 56.287 -0.029 0.000 1.157 53 K CB 0.446 32.939 32.500 -0.012 0.000 1.782 53 K HN 0.420 nan 8.250 nan 0.000 0.419 54 L N 0.692 121.918 121.223 0.005 0.000 2.464 54 L HA 0.347 4.689 4.340 0.003 0.000 0.266 54 L C -1.633 175.267 176.870 0.050 0.000 0.965 54 L CA -0.628 54.230 54.840 0.029 0.000 0.833 54 L CB 1.988 44.069 42.059 0.037 0.000 1.296 54 L HN 0.148 nan 8.230 nan 0.000 0.405 55 D N 1.809 122.235 120.400 0.043 0.000 2.352 55 D HA 0.226 4.868 4.640 0.003 0.000 0.245 55 D C 1.021 177.349 176.300 0.046 0.000 1.224 55 D CA 0.539 54.565 54.000 0.043 0.000 0.879 55 D CB 1.151 41.970 40.800 0.032 0.000 1.057 55 D HN 0.695 nan 8.370 nan 0.000 0.491 56 T N -0.204 114.382 114.554 0.053 0.000 3.100 56 T HA 0.018 4.369 4.350 0.003 0.000 0.253 56 T C 0.807 175.512 174.700 0.009 0.000 1.118 56 T CA -0.247 61.880 62.100 0.045 0.000 1.058 56 T CB -0.401 68.500 68.868 0.055 0.000 0.953 56 T HN 0.261 nan 8.240 nan 0.000 0.515 57 T N 2.491 117.047 114.554 0.004 0.000 2.866 57 T HA 0.380 4.732 4.350 0.003 0.000 0.293 57 T C 1.548 176.241 174.700 -0.013 0.000 1.005 57 T CA 0.934 63.027 62.100 -0.012 0.000 1.162 57 T CB -0.085 68.781 68.868 -0.005 0.000 0.968 57 T HN 0.790 nan 8.240 nan 0.000 0.530 58 G N 2.326 111.109 108.800 -0.030 0.000 2.179 58 G HA2 -0.241 3.721 3.960 0.003 0.000 0.260 58 G HA3 -0.241 3.721 3.960 0.003 0.000 0.260 58 G C 0.728 175.618 174.900 -0.017 0.000 0.977 58 G CA 0.063 45.147 45.100 -0.026 0.000 0.641 58 G HN 0.617 nan 8.290 nan 0.000 0.533 59 L N 0.167 121.384 121.223 -0.010 0.000 2.418 59 L HA 0.483 4.825 4.340 0.003 0.000 0.218 59 L C 1.332 178.210 176.870 0.013 0.000 1.125 59 L CA 0.971 55.824 54.840 0.021 0.000 0.835 59 L CB 0.077 42.167 42.059 0.053 0.000 0.953 59 L HN 0.457 nan 8.230 nan 0.000 0.454 60 I N -1.456 119.072 120.570 -0.071 0.000 2.608 60 I HA 0.230 4.402 4.170 0.003 0.000 0.295 60 I C -0.587 175.426 176.117 -0.173 0.000 1.049 60 I CA -1.175 60.020 61.300 -0.176 0.000 1.063 60 I CB 1.808 39.566 38.000 -0.404 0.000 1.248 60 I HN -0.225 nan 8.210 nan 0.000 0.424 61 D N 3.748 124.047 120.400 -0.169 0.000 2.472 61 D HA 0.001 4.642 4.640 0.003 0.000 0.237 61 D C 1.149 177.347 176.300 -0.170 0.000 1.141 61 D CA 0.166 54.085 54.000 -0.135 0.000 0.875 61 D CB 1.080 41.819 40.800 -0.103 0.000 1.192 61 D HN 0.504 nan 8.370 nan 0.000 0.450 62 R N 2.221 122.634 120.500 -0.144 0.000 2.103 62 R HA -0.178 4.163 4.340 0.003 0.000 0.242 62 R C 1.257 177.428 176.300 -0.214 0.000 1.142 62 R CA 1.246 57.241 56.100 -0.175 0.000 0.960 62 R CB 0.185 30.402 30.300 -0.137 0.000 0.858 62 R HN 0.255 nan 8.270 nan 0.000 0.439 63 K N 0.289 120.599 120.400 -0.150 0.000 2.365 63 K HA -0.053 4.268 4.320 0.003 0.000 0.199 63 K C 1.951 178.523 176.600 -0.046 0.000 1.045 63 K CA 1.179 57.399 56.287 -0.112 0.000 0.962 63 K CB 0.260 32.742 32.500 -0.031 0.000 0.759 63 K HN 0.332 nan 8.250 nan 0.000 0.469 64 V N -2.149 117.706 119.914 -0.098 0.000 2.788 64 V HA 0.053 4.175 4.120 0.003 0.000 0.241 64 V C 1.914 177.922 176.094 -0.143 0.000 1.083 64 V CA 0.508 62.774 62.300 -0.056 0.000 1.103 64 V CB -0.004 31.712 31.823 -0.178 0.000 0.800 64 V HN -0.048 nan 8.190 nan 0.000 0.476 65 V N 2.892 122.639 119.914 -0.279 0.000 2.759 65 V HA -0.151 3.971 4.120 0.003 0.000 0.256 65 V C 2.998 178.882 176.094 -0.350 0.000 1.080 65 V CA 2.280 64.394 62.300 -0.310 0.000 1.101 65 V CB -0.748 30.896 31.823 -0.299 0.000 0.698 65 V HN 0.831 nan 8.190 nan 0.000 0.477 66 R N -0.983 119.223 120.500 -0.490 0.000 2.200 66 R HA -0.147 4.194 4.340 0.003 0.000 0.234 66 R C 1.778 177.560 176.300 -0.862 0.000 1.127 66 R CA 2.042 57.659 56.100 -0.805 0.000 0.989 66 R CB -0.721 28.864 30.300 -1.192 0.000 0.869 66 R HN 0.492 nan 8.270 nan 0.000 0.459 67 F N 0.916 120.639 119.950 -0.378 0.000 2.789 67 F HA 0.334 4.863 4.527 0.003 0.000 0.300 67 F C 0.960 176.615 175.800 -0.242 0.000 1.132 67 F CA 0.080 57.944 58.000 -0.227 0.000 1.404 67 F CB 0.123 39.049 39.000 -0.124 0.000 1.114 67 F HN -0.108 nan 8.300 nan 0.000 0.584 68 M N -0.127 119.375 119.600 -0.163 0.000 2.363 68 M HA 0.320 4.802 4.480 0.003 0.000 0.343 68 M C 0.453 176.570 176.300 -0.306 0.000 1.165 68 M CA -0.626 54.565 55.300 -0.182 0.000 1.046 68 M CB 1.746 34.237 32.600 -0.182 0.000 1.648 68 M HN -0.009 nan 8.290 nan 0.000 0.452 69 S N 0.054 115.614 115.700 -0.233 0.000 2.738 69 S HA 0.309 4.781 4.470 0.003 0.000 0.284 69 S C 0.342 174.861 174.600 -0.135 0.000 1.146 69 S CA -0.722 57.387 58.200 -0.152 0.000 0.997 69 S CB 0.957 64.155 63.200 -0.004 0.000 1.081 69 S HN 0.657 nan 8.310 nan 0.000 0.553 70 D N 1.000 121.326 120.400 -0.123 0.000 2.149 70 D HA -0.017 4.625 4.640 0.003 0.000 0.198 70 D C 2.192 178.168 176.300 -0.540 0.000 0.990 70 D CA 1.752 55.495 54.000 -0.427 0.000 0.839 70 D CB -0.899 39.672 40.800 -0.382 0.000 0.948 70 D HN 0.658 nan 8.370 nan 0.000 0.460 71 A N 0.465 123.179 122.820 -0.176 0.000 1.883 71 A HA -0.207 4.115 4.320 0.003 0.000 0.217 71 A C 2.436 180.014 177.584 -0.011 0.000 1.186 71 A CA 2.155 54.183 52.037 -0.016 0.000 0.624 71 A CB -0.731 18.295 19.000 0.045 0.000 0.822 71 A HN 0.193 nan 8.150 nan 0.000 0.444 72 S N -0.310 115.368 115.700 -0.035 0.000 2.382 72 S HA -0.100 4.372 4.470 0.003 0.000 0.228 72 S C 1.800 176.412 174.600 0.020 0.000 1.027 72 S CA 1.411 59.617 58.200 0.010 0.000 0.991 72 S CB -0.498 62.695 63.200 -0.013 0.000 0.823 72 S HN 0.529 nan 8.310 nan 0.000 0.469 73 I N 0.296 120.797 120.570 -0.116 0.000 2.179 73 I HA -0.213 3.958 4.170 0.003 0.000 0.242 73 I C 2.045 178.200 176.117 0.064 0.000 1.088 73 I CA 1.362 62.599 61.300 -0.105 0.000 1.357 73 I CB -0.418 37.419 38.000 -0.272 0.000 1.051 73 I HN 0.268 nan 8.210 nan 0.000 0.409 74 Y N 0.749 121.089 120.300 0.066 0.000 2.242 74 Y HA -0.138 4.414 4.550 0.003 0.000 0.291 74 Y C 2.632 178.569 175.900 0.062 0.000 1.137 74 Y CA 0.675 58.805 58.100 0.051 0.000 1.181 74 Y CB -1.308 37.161 38.460 0.016 0.000 0.989 74 Y HN 0.115 nan 8.280 nan 0.000 0.527 75 A N -0.358 122.591 122.820 0.215 0.000 1.898 75 A HA -0.185 4.137 4.320 0.003 0.000 0.216 75 A C 2.182 179.849 177.584 0.138 0.000 1.181 75 A CA 1.317 53.433 52.037 0.132 0.000 0.620 75 A CB -1.312 17.748 19.000 0.101 0.000 0.819 75 A HN 0.425 nan 8.150 nan 0.000 0.442 76 F N 0.680 120.674 119.950 0.072 0.000 2.075 76 F HA -0.167 4.362 4.527 0.003 0.000 0.297 76 F C 1.961 177.840 175.800 0.133 0.000 1.113 76 F CA 1.901 59.987 58.000 0.142 0.000 1.218 76 F CB -0.298 38.773 39.000 0.118 0.000 0.984 76 F HN 0.142 nan 8.300 nan 0.000 0.472 77 L N -0.509 120.924 121.223 0.350 0.000 2.042 77 L HA -0.275 4.067 4.340 0.003 0.000 0.210 77 L C 2.540 179.438 176.870 0.048 0.000 1.076 77 L CA 1.589 56.554 54.840 0.208 0.000 0.749 77 L CB -1.017 41.178 42.059 0.226 0.000 0.893 77 L HN 0.113 nan 8.230 nan 0.000 0.432 78 S N -0.432 115.290 115.700 0.036 0.000 2.370 78 S HA -0.256 4.216 4.470 0.003 0.000 0.226 78 S C 1.919 176.439 174.600 -0.133 0.000 1.033 78 S CA 1.773 59.952 58.200 -0.034 0.000 1.011 78 S CB -0.276 62.911 63.200 -0.022 0.000 0.852 78 S HN 0.356 nan 8.310 nan 0.000 0.457 79 M N 1.408 120.868 119.600 -0.235 0.000 2.132 79 M HA -0.113 4.368 4.480 0.003 0.000 0.263 79 M C 2.019 178.009 176.300 -0.517 0.000 1.065 79 M CA 1.450 56.452 55.300 -0.497 0.000 1.122 79 M CB -0.173 31.929 32.600 -0.830 0.000 1.365 79 M HN 0.232 nan 8.290 nan 0.000 0.411 80 E N -0.182 119.812 120.200 -0.344 0.000 2.097 80 E HA -0.284 4.068 4.350 0.003 0.000 0.196 80 E C 2.038 178.570 176.600 -0.115 0.000 1.000 80 E CA 1.806 58.104 56.400 -0.169 0.000 0.804 80 E CB -0.188 29.474 29.700 -0.063 0.000 0.740 80 E HN 0.682 nan 8.360 nan 0.000 0.454 81 Q N -0.142 119.605 119.800 -0.088 0.000 2.084 81 Q HA -0.142 4.199 4.340 0.003 0.000 0.202 81 Q C 2.182 178.151 176.000 -0.052 0.000 0.978 81 Q CA 1.310 57.086 55.803 -0.045 0.000 0.844 81 Q CB -0.124 28.598 28.738 -0.026 0.000 0.898 81 Q HN 0.228 nan 8.270 nan 0.000 0.426 82 A N 0.919 123.679 122.820 -0.101 0.000 1.898 82 A HA -0.148 4.174 4.320 0.003 0.000 0.216 82 A C 2.013 179.568 177.584 -0.049 0.000 1.181 82 A CA 0.918 52.916 52.037 -0.065 0.000 0.620 82 A CB -0.429 18.523 19.000 -0.080 0.000 0.819 82 A HN 0.236 nan 8.150 nan 0.000 0.442 83 I N 0.027 120.501 120.570 -0.161 0.000 2.179 83 I HA -0.270 3.901 4.170 0.003 0.000 0.242 83 I C 2.962 179.057 176.117 -0.036 0.000 1.088 83 I CA 1.607 62.811 61.300 -0.159 0.000 1.357 83 I CB -1.464 36.334 38.000 -0.337 0.000 1.051 83 I HN 0.381 nan 8.210 nan 0.000 0.409 84 A N 0.506 123.312 122.820 -0.023 0.000 1.877 84 A HA -0.277 4.045 4.320 0.003 0.000 0.216 84 A C 2.116 179.720 177.584 0.032 0.000 1.186 84 A CA 2.161 54.208 52.037 0.017 0.000 0.620 84 A CB -0.818 18.192 19.000 0.016 0.000 0.822 84 A HN 0.421 nan 8.150 nan 0.000 0.443 85 D N -0.119 120.305 120.400 0.040 0.000 2.149 85 D HA -0.046 4.596 4.640 0.003 0.000 0.198 85 D C 1.860 178.222 176.300 0.104 0.000 0.990 85 D CA 1.573 55.622 54.000 0.081 0.000 0.839 85 D CB -0.187 40.686 40.800 0.120 0.000 0.948 85 D HN 0.340 nan 8.370 nan 0.000 0.460 86 A N -0.787 122.091 122.820 0.096 0.000 2.167 86 A HA 0.366 4.688 4.320 0.003 0.000 0.214 86 A C 1.805 179.435 177.584 0.078 0.000 1.151 86 A CA 1.129 53.227 52.037 0.103 0.000 0.735 86 A CB -0.569 18.482 19.000 0.085 0.000 0.802 86 A HN 0.504 nan 8.150 nan 0.000 0.467 87 G N -1.373 107.466 108.800 0.065 0.000 2.198 87 G HA2 -0.152 3.810 3.960 0.003 0.000 0.257 87 G HA3 -0.152 3.810 3.960 0.003 0.000 0.257 87 G C -0.311 174.639 174.900 0.083 0.000 1.042 87 G CA 0.181 45.318 45.100 0.062 0.000 0.791 87 G HN 0.322 nan 8.290 nan 0.000 0.502 88 L N 1.805 123.090 121.223 0.104 0.000 2.264 88 L HA 0.631 4.972 4.340 0.003 0.000 0.289 88 L C 1.133 178.158 176.870 0.258 0.000 1.044 88 L CA -0.511 54.434 54.840 0.175 0.000 0.807 88 L CB 1.150 43.306 42.059 0.162 0.000 1.192 88 L HN 0.550 nan 8.230 nan 0.000 0.425 89 S N 4.127 119.969 115.700 0.236 0.000 2.616 89 S HA 0.522 4.994 4.470 0.003 0.000 0.277 89 S C -1.879 172.825 174.600 0.173 0.000 1.234 89 S CA -1.167 57.150 58.200 0.195 0.000 1.028 89 S CB 1.248 64.505 63.200 0.095 0.000 0.988 89 S HN 0.461 nan 8.310 nan 0.000 0.522 90 P HA -0.181 nan 4.420 nan 0.000 0.216 90 P C 1.374 178.485 177.300 -0.316 0.000 1.150 90 P CA 1.332 64.216 63.100 -0.360 0.000 0.843 90 P CB -0.051 31.538 31.700 -0.184 0.000 0.787 91 E N -0.285 119.842 120.200 -0.121 0.000 2.268 91 E HA -0.105 4.247 4.350 0.003 0.000 0.195 91 E C 1.851 178.424 176.600 -0.046 0.000 0.995 91 E CA 1.360 57.710 56.400 -0.083 0.000 0.836 91 E CB -1.078 28.600 29.700 -0.037 0.000 0.763 91 E HN 0.210 nan 8.360 nan 0.000 0.491 92 A N 1.367 124.194 122.820 0.012 0.000 1.874 92 A HA -0.104 4.217 4.320 0.003 0.000 0.214 92 A C 2.011 179.670 177.584 0.126 0.000 1.189 92 A CA 1.346 53.441 52.037 0.097 0.000 0.615 92 A CB -0.678 18.424 19.000 0.170 0.000 0.830 92 A HN 0.455 nan 8.150 nan 0.000 0.443 93 Y N -1.005 119.340 120.300 0.075 0.000 2.462 93 Y HA 0.431 4.983 4.550 0.003 0.000 0.253 93 Y C 0.785 176.722 175.900 0.063 0.000 1.095 93 Y CA -0.501 57.658 58.100 0.097 0.000 1.283 93 Y CB -0.196 38.390 38.460 0.211 0.000 1.138 93 Y HN 0.226 nan 8.280 nan 0.000 0.522 94 Q N 1.575 121.088 119.800 -0.479 0.000 2.260 94 Q HA 0.180 4.522 4.340 0.003 0.000 0.242 94 Q C -0.364 175.453 176.000 -0.305 0.000 0.932 94 Q CA -0.585 54.993 55.803 -0.375 0.000 0.891 94 Q CB 0.571 29.036 28.738 -0.456 0.000 1.222 94 Q HN 0.336 nan 8.270 nan 0.000 0.453 95 N N 1.776 120.184 118.700 -0.486 0.000 2.716 95 N HA -0.196 4.545 4.740 0.003 0.000 0.250 95 N C -1.351 173.893 175.510 -0.444 0.000 1.033 95 N CA 0.814 53.343 53.050 -0.869 0.000 0.727 95 N CB -1.102 37.137 38.487 -0.412 0.000 0.950 95 N HN 0.516 nan 8.380 nan 0.000 0.541 96 N N -0.292 118.254 118.700 -0.256 0.000 2.448 96 N HA 0.367 5.108 4.740 0.003 0.000 0.279 96 N C -2.063 173.489 175.510 0.069 0.000 1.025 96 N CA -1.938 51.093 53.050 -0.032 0.000 0.898 96 N CB 1.634 40.119 38.487 -0.004 0.000 1.303 96 N HN -0.180 nan 8.380 nan 0.000 0.495 97 P HA 0.024 nan 4.420 nan 0.000 0.226 97 P C 0.688 178.018 177.300 0.049 0.000 1.153 97 P CA 0.777 63.941 63.100 0.107 0.000 0.777 97 P CB 0.417 32.168 31.700 0.085 0.000 0.794 98 R N -0.746 119.765 120.500 0.018 0.000 2.310 98 R HA 0.195 4.537 4.340 0.003 0.000 0.202 98 R C 0.012 176.268 176.300 -0.073 0.000 0.933 98 R CA 0.051 56.131 56.100 -0.034 0.000 1.054 98 R CB -0.170 30.097 30.300 -0.055 0.000 0.985 98 R HN 0.149 nan 8.270 nan 0.000 0.489 99 V N 0.276 120.177 119.914 -0.022 0.000 2.444 99 V HA 0.634 4.756 4.120 0.003 0.000 0.294 99 V C 0.456 176.566 176.094 0.026 0.000 1.022 99 V CA -0.782 61.500 62.300 -0.031 0.000 0.850 99 V CB 1.745 33.608 31.823 0.066 0.000 0.992 99 V HN 0.281 nan 8.190 nan 0.000 0.426 100 G N 3.639 112.419 108.800 -0.034 0.000 3.042 100 G HA2 0.794 4.755 3.960 0.003 0.000 0.278 100 G HA3 0.794 4.755 3.960 0.003 0.000 0.278 100 G C -1.621 173.298 174.900 0.032 0.000 1.371 100 G CA -0.644 44.450 45.100 -0.010 0.000 1.009 100 G HN 0.581 nan 8.290 nan 0.000 0.523 101 L N 0.571 121.777 121.223 -0.029 0.000 2.528 101 L HA 0.554 4.895 4.340 0.003 0.000 0.267 101 L C -1.512 175.263 176.870 -0.158 0.000 0.961 101 L CA -0.519 54.315 54.840 -0.010 0.000 0.866 101 L CB 1.302 43.391 42.059 0.049 0.000 1.248 101 L HN 0.480 nan 8.230 nan 0.000 0.404 102 I N 5.033 125.510 120.570 -0.155 0.000 2.420 102 I HA 0.683 4.855 4.170 0.003 0.000 0.282 102 I C -0.167 175.911 176.117 -0.064 0.000 1.019 102 I CA -0.376 60.810 61.300 -0.190 0.000 1.130 102 I CB 1.755 39.632 38.000 -0.206 0.000 1.262 102 I HN 0.719 nan 8.210 nan 0.000 0.454 103 A N 4.432 127.240 122.820 -0.021 0.000 2.540 103 A HA 0.898 5.220 4.320 0.003 0.000 0.297 103 A C -0.655 176.955 177.584 0.044 0.000 1.056 103 A CA -0.388 51.655 52.037 0.010 0.000 0.700 103 A CB 1.745 20.745 19.000 0.001 0.000 1.280 103 A HN 0.780 nan 8.150 nan 0.000 0.398 104 G N -0.037 108.795 108.800 0.052 0.000 2.921 104 G HA2 0.855 4.817 3.960 0.003 0.000 0.291 104 G HA3 0.855 4.817 3.960 0.003 0.000 0.291 104 G C -0.504 174.434 174.900 0.063 0.000 1.370 104 G CA 0.125 45.266 45.100 0.068 0.000 0.847 104 G HN 1.871 nan 8.290 nan 0.000 0.532 105 S N -1.934 113.807 115.700 0.070 0.000 2.599 105 S HA 0.646 5.117 4.470 0.003 0.000 0.287 105 S C 1.036 175.682 174.600 0.078 0.000 1.105 105 S CA 0.211 58.452 58.200 0.069 0.000 0.899 105 S CB 1.584 64.827 63.200 0.071 0.000 1.100 105 S HN 1.443 nan 8.310 nan 0.000 0.482 106 G N 0.004 108.850 108.800 0.078 0.000 2.421 106 G HA2 0.311 4.273 3.960 0.003 0.000 0.217 106 G HA3 0.311 4.273 3.960 0.003 0.000 0.217 106 G C 0.843 175.813 174.900 0.117 0.000 1.143 106 G CA 0.448 45.607 45.100 0.098 0.000 0.784 106 G HN 1.257 nan 8.290 nan 0.000 0.541 107 G N -1.498 107.369 108.800 0.112 0.000 3.651 107 G HA2 0.474 4.436 3.960 0.003 0.000 0.267 107 G HA3 0.474 4.436 3.960 0.003 0.000 0.267 107 G C 0.996 175.950 174.900 0.090 0.000 1.009 107 G CA 0.875 46.042 45.100 0.112 0.000 0.866 107 G HN 1.098 nan 8.290 nan 0.000 0.488 108 G N 0.540 109.391 108.800 0.084 0.000 2.574 108 G HA2 -0.177 3.785 3.960 0.003 0.000 0.301 108 G HA3 -0.177 3.785 3.960 0.003 0.000 0.301 108 G C 0.372 175.323 174.900 0.086 0.000 1.166 108 G CA 0.761 45.908 45.100 0.078 0.000 0.971 108 G HN 1.492 nan 8.290 nan 0.000 0.542 109 S N 1.418 117.177 115.700 0.099 0.000 2.496 109 S HA 0.645 5.117 4.470 0.003 0.000 0.221 109 S C -1.291 173.370 174.600 0.101 0.000 1.260 109 S CA -0.010 58.264 58.200 0.125 0.000 1.181 109 S CB 1.820 65.152 63.200 0.220 0.000 1.136 109 S HN 0.299 nan 8.310 nan 0.000 0.467 110 P HA -0.125 nan 4.420 nan 0.000 0.216 110 P C 1.524 178.779 177.300 -0.074 0.000 1.150 110 P CA 0.739 63.831 63.100 -0.015 0.000 0.837 110 P CB 0.120 31.792 31.700 -0.048 0.000 0.786 111 R N -0.859 119.573 120.500 -0.113 0.000 2.094 111 R HA -0.155 4.187 4.340 0.003 0.000 0.239 111 R C 1.918 178.088 176.300 -0.218 0.000 1.137 111 R CA 1.828 57.779 56.100 -0.250 0.000 0.943 111 R CB -1.000 29.102 30.300 -0.328 0.000 0.850 111 R HN 0.114 nan 8.270 nan 0.000 0.433 112 F N 0.112 120.078 119.950 0.027 0.000 2.416 112 F HA 0.009 4.538 4.527 0.003 0.000 0.296 112 F C 2.570 178.459 175.800 0.148 0.000 1.099 112 F CA 0.740 58.802 58.000 0.103 0.000 1.427 112 F CB -0.158 38.867 39.000 0.043 0.000 1.079 112 F HN 0.151 nan 8.300 nan 0.000 0.536 113 Q N 0.740 120.675 119.800 0.225 0.000 2.084 113 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 113 Q C 2.113 178.171 176.000 0.097 0.000 0.978 113 Q CA 1.877 57.766 55.803 0.143 0.000 0.844 113 Q CB -0.664 28.128 28.738 0.089 0.000 0.898 113 Q HN 0.259 nan 8.270 nan 0.000 0.426 114 V N 0.553 120.496 119.914 0.049 0.000 2.358 114 V HA -0.188 3.934 4.120 0.003 0.000 0.246 114 V C 2.035 178.158 176.094 0.049 0.000 1.047 114 V CA 1.781 64.090 62.300 0.016 0.000 1.035 114 V CB -0.820 30.964 31.823 -0.066 0.000 0.658 114 V HN 0.472 nan 8.190 nan 0.000 0.452 115 F N 2.118 122.040 119.950 -0.048 0.000 2.126 115 F HA -0.101 4.428 4.527 0.003 0.000 0.299 115 F C 2.146 177.971 175.800 0.042 0.000 1.096 115 F CA 1.836 59.824 58.000 -0.021 0.000 1.255 115 F CB -0.832 38.123 39.000 -0.075 0.000 0.997 115 F HN 0.134 nan 8.300 nan 0.000 0.479 116 G N -0.182 108.660 108.800 0.070 0.000 2.421 116 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 116 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 116 G C 1.810 176.644 174.900 -0.111 0.000 1.171 116 G CA 0.919 46.006 45.100 -0.021 0.000 0.775 116 G HN 0.642 nan 8.290 nan 0.000 0.543 117 A N 1.007 123.794 122.820 -0.055 0.000 1.873 117 A HA -0.029 4.293 4.320 0.003 0.000 0.215 117 A C 2.110 179.641 177.584 -0.088 0.000 1.186 117 A CA 2.078 54.085 52.037 -0.050 0.000 0.616 117 A CB -0.452 18.541 19.000 -0.012 0.000 0.823 117 A HN 0.268 nan 8.150 nan 0.000 0.442 118 D N 0.147 120.478 120.400 -0.116 0.000 2.123 118 D HA -0.071 4.571 4.640 0.003 0.000 0.196 118 D C 2.192 178.381 176.300 -0.186 0.000 0.992 118 D CA 1.566 55.494 54.000 -0.120 0.000 0.833 118 D CB -0.387 40.353 40.800 -0.100 0.000 0.954 118 D HN 0.428 nan 8.370 nan 0.000 0.455 119 A N 0.470 123.082 122.820 -0.346 0.000 1.898 119 A HA -0.128 4.194 4.320 0.003 0.000 0.216 119 A C 2.124 179.603 177.584 -0.176 0.000 1.181 119 A CA 1.473 53.307 52.037 -0.339 0.000 0.620 119 A CB -0.484 18.160 19.000 -0.593 0.000 0.819 119 A HN 0.149 nan 8.150 nan 0.000 0.442 120 M N -0.197 119.315 119.600 -0.146 0.000 2.213 120 M HA -0.071 4.411 4.480 0.003 0.000 0.263 120 M C 1.839 178.105 176.300 -0.056 0.000 1.062 120 M CA 1.515 56.768 55.300 -0.079 0.000 1.105 120 M CB -0.453 32.114 32.600 -0.056 0.000 1.385 120 M HN 0.350 nan 8.290 nan 0.000 0.417 121 R N -0.130 120.335 120.500 -0.059 0.000 2.236 121 R HA 0.197 4.539 4.340 0.003 0.000 0.208 121 R C 1.234 177.513 176.300 -0.035 0.000 1.036 121 R CA 0.523 56.600 56.100 -0.038 0.000 1.001 121 R CB -0.564 29.718 30.300 -0.030 0.000 0.896 121 R HN 0.482 nan 8.270 nan 0.000 0.464 122 G N 0.951 109.723 108.800 -0.048 0.000 2.653 122 G HA2 0.081 4.042 3.960 0.003 0.000 0.265 122 G HA3 0.081 4.042 3.960 0.003 0.000 0.265 122 G C -1.493 173.391 174.900 -0.026 0.000 1.237 122 G CA -1.022 44.057 45.100 -0.036 0.000 0.946 122 G HN -0.025 nan 8.290 nan 0.000 0.522 123 P HA -0.053 nan 4.420 nan 0.000 0.220 123 P C 1.428 178.722 177.300 -0.011 0.000 1.148 123 P CA 0.879 63.972 63.100 -0.011 0.000 0.803 123 P CB 0.261 31.957 31.700 -0.006 0.000 0.782 124 R N -0.887 119.605 120.500 -0.013 0.000 2.246 124 R HA 0.168 4.509 4.340 0.003 0.000 0.199 124 R C 1.717 178.008 176.300 -0.015 0.000 0.984 124 R CA 0.589 56.683 56.100 -0.009 0.000 1.015 124 R CB -0.524 29.774 30.300 -0.003 0.000 0.930 124 R HN 0.185 nan 8.270 nan 0.000 0.475 125 G N 1.767 110.552 108.800 -0.025 0.000 2.651 125 G HA2 -0.392 3.570 3.960 0.003 0.000 0.315 125 G HA3 -0.392 3.570 3.960 0.003 0.000 0.315 125 G C 0.674 175.557 174.900 -0.027 0.000 1.258 125 G CA 0.343 45.426 45.100 -0.029 0.000 1.002 125 G HN 0.147 nan 8.290 nan 0.000 0.551 126 L N 1.279 122.492 121.223 -0.017 0.000 2.051 126 L HA -0.085 4.257 4.340 0.003 0.000 0.214 126 L C 2.855 179.722 176.870 -0.005 0.000 1.076 126 L CA 2.997 57.830 54.840 -0.012 0.000 0.758 126 L CB -0.983 41.070 42.059 -0.010 0.000 0.890 126 L HN 0.696 nan 8.230 nan 0.000 0.433 127 K N -1.268 119.131 120.400 -0.003 0.000 2.147 127 K HA -0.094 4.227 4.320 0.003 0.000 0.205 127 K C 2.037 178.651 176.600 0.023 0.000 1.049 127 K CA 1.280 57.571 56.287 0.007 0.000 0.936 127 K CB -0.293 32.210 32.500 0.006 0.000 0.722 127 K HN 0.356 nan 8.250 nan 0.000 0.446 128 A N 0.713 123.539 122.820 0.010 0.000 2.016 128 A HA -0.043 4.279 4.320 0.003 0.000 0.217 128 A C 2.275 179.880 177.584 0.034 0.000 1.162 128 A CA 0.855 52.901 52.037 0.016 0.000 0.662 128 A CB -0.302 18.674 19.000 -0.039 0.000 0.812 128 A HN 0.048 nan 8.150 nan 0.000 0.450 129 V N -0.515 119.405 119.914 0.009 0.000 2.270 129 V HA 0.216 4.338 4.120 0.003 0.000 0.245 129 V C 1.646 177.851 176.094 0.186 0.000 1.043 129 V CA 1.242 63.579 62.300 0.061 0.000 1.014 129 V CB -1.819 30.017 31.823 0.022 0.000 0.645 129 V HN 1.198 nan 8.190 nan 0.000 0.447 130 G N 0.456 109.310 108.800 0.091 0.000 2.795 130 G HA2 -0.124 3.837 3.960 0.003 0.000 0.664 130 G HA3 -0.124 3.837 3.960 0.003 0.000 0.664 130 G C -1.943 172.933 174.900 -0.040 0.000 1.381 130 G CA -0.103 45.024 45.100 0.044 0.000 0.853 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 P HA 0.283 nan 4.420 nan 0.000 0.268 131 P C 0.345 177.409 177.300 -0.393 0.000 1.329 131 P CA 0.573 63.473 63.100 -0.334 0.000 0.899 131 P CB 0.072 31.493 31.700 -0.465 0.000 1.378 132 Y N -1.476 118.826 120.300 0.004 0.000 2.444 132 Y HA 0.106 4.658 4.550 0.003 0.000 0.249 132 Y C 2.211 178.099 175.900 -0.019 0.000 1.134 132 Y CA -0.136 57.942 58.100 -0.037 0.000 1.261 132 Y CB -0.472 37.878 38.460 -0.184 0.000 1.143 132 Y HN -0.278 nan 8.280 nan 0.000 0.523 133 V N -1.047 118.954 119.914 0.145 0.000 2.515 133 V HA -0.227 3.894 4.120 0.003 0.000 0.250 133 V C 2.104 178.265 176.094 0.111 0.000 1.058 133 V CA 1.544 63.934 62.300 0.149 0.000 1.064 133 V CB -0.730 31.237 31.823 0.239 0.000 0.675 133 V HN 0.215 nan 8.190 nan 0.000 0.461 134 V N 1.106 121.081 119.914 0.102 0.000 2.343 134 V HA -0.262 3.859 4.120 0.003 0.000 0.247 134 V C 2.755 178.897 176.094 0.079 0.000 1.051 134 V CA 2.611 64.962 62.300 0.084 0.000 1.036 134 V CB -1.247 30.618 31.823 0.069 0.000 0.654 134 V HN 0.820 nan 8.190 nan 0.000 0.451 135 T N -2.325 112.292 114.554 0.105 0.000 2.985 135 T HA -0.085 4.267 4.350 0.003 0.000 0.266 135 T C 1.771 176.490 174.700 0.032 0.000 1.076 135 T CA 0.813 62.966 62.100 0.087 0.000 1.135 135 T CB -0.198 68.769 68.868 0.165 0.000 0.890 135 T HN 0.437 nan 8.240 nan 0.000 0.480 136 K N 1.410 121.793 120.400 -0.029 0.000 2.057 136 K HA 0.201 4.523 4.320 0.003 0.000 0.206 136 K C 2.608 179.200 176.600 -0.014 0.000 1.050 136 K CA 1.243 57.434 56.287 -0.161 0.000 0.935 136 K CB -0.273 31.901 32.500 -0.545 0.000 0.715 136 K HN 0.459 nan 8.250 nan 0.000 0.439 137 A N 1.854 124.709 122.820 0.058 0.000 2.132 137 A HA 0.064 4.386 4.320 0.003 0.000 0.213 137 A C 1.260 178.892 177.584 0.079 0.000 1.154 137 A CA -0.092 52.010 52.037 0.109 0.000 0.753 137 A CB -0.368 18.715 19.000 0.138 0.000 0.826 137 A HN 0.329 nan 8.150 nan 0.000 0.469 138 M N -1.848 117.789 119.600 0.061 0.000 2.243 138 M HA 0.561 5.043 4.480 0.003 0.000 0.341 138 M C 0.900 177.233 176.300 0.054 0.000 1.130 138 M CA 0.351 55.684 55.300 0.054 0.000 1.162 138 M CB 0.773 33.400 32.600 0.046 0.000 1.497 138 M HN 0.019 nan 8.290 nan 0.000 0.456 139 A N 1.899 124.751 122.820 0.055 0.000 2.019 139 A HA -0.086 4.236 4.320 0.003 0.000 0.219 139 A C 1.971 179.592 177.584 0.061 0.000 1.164 139 A CA 1.780 53.853 52.037 0.059 0.000 0.644 139 A CB -0.916 18.118 19.000 0.057 0.000 0.805 139 A HN 0.998 nan 8.150 nan 0.000 0.449 140 S N -0.852 114.883 115.700 0.057 0.000 2.660 140 S HA 0.292 4.764 4.470 0.003 0.000 0.227 140 S C 1.587 176.218 174.600 0.053 0.000 0.948 140 S CA 0.495 58.733 58.200 0.063 0.000 0.948 140 S CB -0.270 62.968 63.200 0.063 0.000 0.779 140 S HN 0.541 nan 8.310 nan 0.000 0.487 141 G N 2.142 110.970 108.800 0.046 0.000 2.446 141 G HA2 -0.172 3.790 3.960 0.003 0.000 0.217 141 G HA3 -0.172 3.790 3.960 0.003 0.000 0.217 141 G C 1.297 176.222 174.900 0.041 0.000 1.168 141 G CA 1.126 46.247 45.100 0.035 0.000 0.771 141 G HN 0.475 nan 8.290 nan 0.000 0.551 142 V N 1.863 121.807 119.914 0.051 0.000 2.332 142 V HA -0.230 3.892 4.120 0.003 0.000 0.248 142 V C 3.281 179.415 176.094 0.066 0.000 1.055 142 V CA 2.527 64.863 62.300 0.060 0.000 1.038 142 V CB -0.632 31.227 31.823 0.059 0.000 0.651 142 V HN 0.634 nan 8.190 nan 0.000 0.450 143 S N 0.771 116.506 115.700 0.058 0.000 2.377 143 S HA -0.037 4.435 4.470 0.003 0.000 0.223 143 S C 2.141 176.774 174.600 0.056 0.000 1.030 143 S CA 1.068 59.299 58.200 0.052 0.000 0.970 143 S CB -0.489 62.739 63.200 0.047 0.000 0.830 143 S HN 0.547 nan 8.310 nan 0.000 0.473 144 A N 1.051 123.897 122.820 0.044 0.000 1.883 144 A HA -0.094 4.228 4.320 0.003 0.000 0.217 144 A C 2.423 180.013 177.584 0.011 0.000 1.186 144 A CA 1.673 53.720 52.037 0.017 0.000 0.624 144 A CB -1.541 17.457 19.000 -0.004 0.000 0.822 144 A HN 0.711 nan 8.150 nan 0.000 0.444 145 C N -0.625 118.693 119.300 0.031 0.000 2.456 145 C HA 0.161 4.623 4.460 0.003 0.000 0.279 145 C C 2.365 177.443 174.990 0.146 0.000 1.427 145 C CA 0.534 59.579 59.018 0.044 0.000 1.778 145 C CB -1.284 26.480 27.740 0.040 0.000 1.842 145 C HN 0.566 nan 8.230 nan 0.000 0.531 146 L N 0.082 121.424 121.223 0.198 0.000 2.388 146 L HA 0.126 4.468 4.340 0.003 0.000 0.209 146 L C 2.843 179.907 176.870 0.323 0.000 1.061 146 L CA 1.081 56.136 54.840 0.359 0.000 0.834 146 L CB -1.151 41.062 42.059 0.258 0.000 1.029 146 L HN 0.201 nan 8.230 nan 0.000 0.473 147 A N 0.603 123.528 122.820 0.175 0.000 1.908 147 A HA -0.179 4.143 4.320 0.003 0.000 0.218 147 A C 2.343 180.021 177.584 0.156 0.000 1.181 147 A CA 2.428 54.556 52.037 0.152 0.000 0.627 147 A CB -0.803 18.252 19.000 0.092 0.000 0.818 147 A HN 0.364 nan 8.150 nan 0.000 0.445 148 T N 0.496 115.110 114.554 0.099 0.000 2.612 148 T HA -0.072 4.280 4.350 0.003 0.000 0.259 148 T C -0.059 174.676 174.700 0.059 0.000 1.065 148 T CA 1.649 63.780 62.100 0.052 0.000 1.167 148 T CB -1.231 67.617 68.868 -0.034 0.000 0.863 148 T HN 0.476 nan 8.240 nan 0.000 0.407 149 P HA -0.056 nan 4.420 nan 0.000 0.216 149 P C 0.958 178.197 177.300 -0.102 0.000 1.150 149 P CA 1.232 64.304 63.100 -0.046 0.000 0.837 149 P CB -0.292 31.372 31.700 -0.061 0.000 0.786 150 F N 0.357 120.368 119.950 0.101 0.000 2.802 150 F HA 0.114 4.643 4.527 0.003 0.000 0.300 150 F C 1.104 176.967 175.800 0.105 0.000 1.168 150 F CA 0.440 58.498 58.000 0.097 0.000 1.433 150 F CB -0.678 38.316 39.000 -0.009 0.000 1.115 150 F HN -0.115 nan 8.300 nan 0.000 0.582 151 K N 0.533 121.049 120.400 0.194 0.000 3.162 151 K HA -0.182 4.140 4.320 0.003 0.000 0.268 151 K C -0.602 176.077 176.600 0.131 0.000 1.062 151 K CA 0.007 56.362 56.287 0.114 0.000 0.769 151 K CB -2.031 30.466 32.500 -0.006 0.000 1.274 151 K HN 0.096 nan 8.250 nan 0.000 0.478 152 I N 1.164 121.866 120.570 0.221 0.000 2.496 152 I HA 0.029 4.201 4.170 0.003 0.000 0.285 152 I C 1.859 178.166 176.117 0.316 0.000 1.080 152 I CA 0.413 61.852 61.300 0.232 0.000 1.404 152 I CB 0.528 38.653 38.000 0.209 0.000 1.403 152 I HN 0.275 nan 8.210 nan 0.000 0.539 153 H N 3.291 122.406 119.070 0.076 0.000 2.750 153 H HA 0.158 4.716 4.556 0.003 0.000 0.263 153 H C 1.410 176.758 175.328 0.034 0.000 0.964 153 H CA 0.095 56.170 56.048 0.046 0.000 1.205 153 H CB 1.300 31.083 29.762 0.036 0.000 1.454 153 H HN 0.765 nan 8.280 nan 0.000 0.503 154 G N 1.162 110.052 108.800 0.149 0.000 2.580 154 G HA2 0.178 4.140 3.960 0.003 0.000 0.225 154 G HA3 0.178 4.140 3.960 0.003 0.000 0.225 154 G C 0.155 175.076 174.900 0.035 0.000 1.521 154 G CA 0.103 45.244 45.100 0.068 0.000 1.068 154 G HN 0.134 nan 8.290 nan 0.000 0.564 155 V N -0.743 119.164 119.914 -0.012 0.000 2.763 155 V HA 0.405 4.526 4.120 0.003 0.000 0.306 155 V C -0.213 175.799 176.094 -0.138 0.000 1.059 155 V CA -0.248 62.013 62.300 -0.065 0.000 1.138 155 V CB 1.011 32.747 31.823 -0.145 0.000 0.940 155 V HN 0.723 nan 8.190 nan 0.000 0.489 156 N N 3.775 122.400 118.700 -0.126 0.000 2.594 156 N HA 0.544 5.285 4.740 0.003 0.000 0.280 156 N C -1.188 174.328 175.510 0.009 0.000 1.156 156 N CA -0.584 52.411 53.050 -0.092 0.000 0.831 156 N CB 1.210 39.709 38.487 0.019 0.000 1.379 156 N HN 0.983 nan 8.380 nan 0.000 0.536 157 Y N -0.941 119.377 120.300 0.031 0.000 2.779 157 Y HA 0.657 5.209 4.550 0.003 0.000 0.340 157 Y C -1.273 174.644 175.900 0.028 0.000 1.252 157 Y CA -1.206 56.909 58.100 0.025 0.000 1.072 157 Y CB 0.292 38.764 38.460 0.019 0.000 1.343 157 Y HN 0.104 nan 8.280 nan 0.000 0.450 158 S N 1.953 117.837 115.700 0.306 0.000 2.472 158 S HA 0.691 5.162 4.470 0.003 0.000 0.303 158 S C -0.804 173.942 174.600 0.243 0.000 1.099 158 S CA -0.703 57.620 58.200 0.205 0.000 1.077 158 S CB 0.915 64.191 63.200 0.126 0.000 1.031 158 S HN 0.463 nan 8.310 nan 0.000 0.487 159 I N 2.301 122.990 120.570 0.199 0.000 2.440 159 I HA 0.472 4.644 4.170 0.003 0.000 0.294 159 I C 0.481 176.669 176.117 0.119 0.000 0.995 159 I CA -0.216 61.176 61.300 0.152 0.000 1.306 159 I CB 1.358 39.455 38.000 0.163 0.000 1.407 159 I HN 0.511 nan 8.210 nan 0.000 0.501 160 S N 3.238 118.997 115.700 0.098 0.000 2.557 160 S HA 0.643 5.115 4.470 0.003 0.000 0.291 160 S C -0.313 174.352 174.600 0.108 0.000 1.116 160 S CA -0.389 57.871 58.200 0.101 0.000 0.992 160 S CB 1.031 64.282 63.200 0.086 0.000 1.028 160 S HN 0.697 nan 8.310 nan 0.000 0.484 161 S N 2.640 118.427 115.700 0.145 0.000 2.646 161 S HA 0.616 5.088 4.470 0.003 0.000 0.217 161 S C 0.602 175.300 174.600 0.162 0.000 0.836 161 S CA 0.037 58.341 58.200 0.173 0.000 1.094 161 S CB -0.176 63.200 63.200 0.292 0.000 1.557 161 S HN 1.882 nan 8.310 nan 0.000 0.449 162 A N 0.846 123.749 122.820 0.137 0.000 5.308 162 A HA -0.352 3.970 4.320 0.003 0.000 0.321 162 A C 1.708 179.329 177.584 0.061 0.000 1.849 162 A CA 1.441 53.549 52.037 0.119 0.000 0.713 162 A CB -2.214 16.881 19.000 0.158 0.000 1.360 162 A HN 1.474 nan 8.150 nan 0.000 0.384 163 C N 0.344 119.656 119.300 0.020 0.000 2.491 163 C HA 0.406 4.868 4.460 0.003 0.000 0.277 163 C C 2.616 177.617 174.990 0.019 0.000 1.455 163 C CA 1.002 60.047 59.018 0.046 0.000 1.758 163 C CB -1.768 26.064 27.740 0.154 0.000 1.745 163 C HN 1.374 nan 8.230 nan 0.000 0.558 164 A N 0.892 123.713 122.820 0.002 0.000 2.387 164 A HA 0.121 4.443 4.320 0.003 0.000 0.234 164 A C 2.093 179.667 177.584 -0.017 0.000 1.253 164 A CA 1.062 53.047 52.037 -0.085 0.000 0.894 164 A CB -0.597 18.325 19.000 -0.130 0.000 0.963 164 A HN 0.571 nan 8.150 nan 0.000 0.508 165 T N -0.399 114.196 114.554 0.069 0.000 2.708 165 T HA -0.201 4.151 4.350 0.003 0.000 0.266 165 T C 2.053 176.800 174.700 0.078 0.000 1.037 165 T CA 2.554 64.726 62.100 0.121 0.000 1.146 165 T CB -0.704 68.223 68.868 0.099 0.000 0.865 165 T HN 0.625 nan 8.240 nan 0.000 0.435 166 S N 1.466 117.174 115.700 0.012 0.000 2.461 166 S HA 0.360 4.831 4.470 0.003 0.000 0.228 166 S C 2.452 177.019 174.600 -0.054 0.000 1.005 166 S CA 0.619 58.809 58.200 -0.017 0.000 0.942 166 S CB -0.718 62.458 63.200 -0.039 0.000 0.776 166 S HN 0.773 nan 8.310 nan 0.000 0.514 167 A N 2.222 124.987 122.820 -0.091 0.000 1.858 167 A HA -0.091 4.231 4.320 0.003 0.000 0.216 167 A C 1.943 179.471 177.584 -0.093 0.000 1.190 167 A CA 1.624 53.581 52.037 -0.133 0.000 0.617 167 A CB -1.283 17.593 19.000 -0.207 0.000 0.827 167 A HN 0.693 nan 8.150 nan 0.000 0.443 168 H N -1.589 117.504 119.070 0.037 0.000 2.422 168 H HA -0.152 4.405 4.556 0.003 0.000 0.298 168 H C 2.204 177.517 175.328 -0.025 0.000 1.098 168 H CA 1.131 57.224 56.048 0.075 0.000 1.315 168 H CB -0.216 29.619 29.762 0.122 0.000 1.382 168 H HN 0.546 nan 8.280 nan 0.000 0.523 169 C N 0.176 119.526 119.300 0.083 0.000 2.432 169 C HA -0.133 4.329 4.460 0.003 0.000 0.277 169 C C 2.693 177.633 174.990 -0.082 0.000 1.249 169 C CA 0.781 59.809 59.018 0.017 0.000 1.725 169 C CB -0.787 26.957 27.740 0.007 0.000 2.028 169 C HN 0.520 nan 8.230 nan 0.000 0.477 170 I N 1.092 121.582 120.570 -0.132 0.000 2.179 170 I HA -0.119 4.053 4.170 0.003 0.000 0.242 170 I C 2.738 178.657 176.117 -0.330 0.000 1.088 170 I CA 1.826 63.010 61.300 -0.194 0.000 1.357 170 I CB -0.973 36.922 38.000 -0.176 0.000 1.051 170 I HN 0.449 nan 8.210 nan 0.000 0.409 171 G N 0.497 108.942 108.800 -0.592 0.000 2.446 171 G HA2 -0.346 3.615 3.960 0.003 0.000 0.217 171 G HA3 -0.346 3.615 3.960 0.003 0.000 0.217 171 G C 1.400 175.886 174.900 -0.690 0.000 1.168 171 G CA 1.401 45.680 45.100 -1.368 0.000 0.771 171 G HN 0.370 nan 8.290 nan 0.000 0.551 172 N N 0.562 119.084 118.700 -0.297 0.000 2.120 172 N HA -0.022 4.719 4.740 0.003 0.000 0.188 172 N C 2.475 177.945 175.510 -0.067 0.000 1.024 172 N CA 1.518 54.541 53.050 -0.046 0.000 0.852 172 N CB -0.253 38.285 38.487 0.084 0.000 1.003 172 N HN 0.282 nan 8.380 nan 0.000 0.424 173 A N -0.031 122.717 122.820 -0.120 0.000 1.883 173 A HA -0.137 4.184 4.320 0.003 0.000 0.217 173 A C 2.356 179.868 177.584 -0.120 0.000 1.186 173 A CA 1.596 53.558 52.037 -0.126 0.000 0.624 173 A CB -1.013 17.898 19.000 -0.148 0.000 0.822 173 A HN 0.190 nan 8.150 nan 0.000 0.444 174 V N 0.095 119.920 119.914 -0.148 0.000 2.332 174 V HA -0.297 3.824 4.120 0.003 0.000 0.248 174 V C 2.397 178.462 176.094 -0.049 0.000 1.055 174 V CA 2.403 64.638 62.300 -0.107 0.000 1.038 174 V CB -0.874 30.872 31.823 -0.128 0.000 0.651 174 V HN 0.668 nan 8.190 nan 0.000 0.450 175 E N -0.615 119.569 120.200 -0.026 0.000 2.153 175 E HA -0.238 4.114 4.350 0.003 0.000 0.194 175 E C 2.350 178.959 176.600 0.014 0.000 0.988 175 E CA 0.992 57.410 56.400 0.030 0.000 0.811 175 E CB -0.122 29.626 29.700 0.078 0.000 0.746 175 E HN 0.564 nan 8.360 nan 0.000 0.466 176 Q N 0.093 119.889 119.800 -0.008 0.000 2.119 176 Q HA -0.126 4.216 4.340 0.003 0.000 0.201 176 Q C 2.215 178.197 176.000 -0.030 0.000 0.972 176 Q CA 0.919 56.714 55.803 -0.014 0.000 0.847 176 Q CB -0.129 28.588 28.738 -0.035 0.000 0.903 176 Q HN 0.303 nan 8.270 nan 0.000 0.433 177 I N 1.091 121.634 120.570 -0.046 0.000 2.163 177 I HA -0.266 3.906 4.170 0.003 0.000 0.240 177 I C 2.419 178.523 176.117 -0.022 0.000 1.081 177 I CA 1.335 62.606 61.300 -0.048 0.000 1.353 177 I CB -0.385 37.578 38.000 -0.062 0.000 1.054 177 I HN 0.186 nan 8.210 nan 0.000 0.407 178 Q N -0.153 119.642 119.800 -0.008 0.000 2.135 178 Q HA -0.162 4.180 4.340 0.003 0.000 0.204 178 Q C 2.135 178.141 176.000 0.010 0.000 0.981 178 Q CA 1.291 57.099 55.803 0.008 0.000 0.856 178 Q CB -0.266 28.486 28.738 0.024 0.000 0.902 178 Q HN 0.479 nan 8.270 nan 0.000 0.425 179 L N -0.556 120.673 121.223 0.010 0.000 2.622 179 L HA 0.038 4.380 4.340 0.003 0.000 0.233 179 L C 1.208 178.081 176.870 0.005 0.000 1.156 179 L CA 0.430 55.277 54.840 0.011 0.000 0.866 179 L CB -0.312 41.757 42.059 0.017 0.000 0.980 179 L HN 0.430 nan 8.230 nan 0.000 0.448 180 G N 0.150 108.949 108.800 -0.003 0.000 2.153 180 G HA2 -0.340 3.621 3.960 0.003 0.000 0.252 180 G HA3 -0.340 3.621 3.960 0.003 0.000 0.252 180 G C 1.017 175.911 174.900 -0.010 0.000 0.994 180 G CA 0.675 45.771 45.100 -0.006 0.000 0.698 180 G HN 0.409 nan 8.290 nan 0.000 0.521 181 K N -0.984 119.409 120.400 -0.012 0.000 2.314 181 K HA 0.110 4.432 4.320 0.003 0.000 0.198 181 K C 0.861 177.445 176.600 -0.027 0.000 1.045 181 K CA 0.746 57.027 56.287 -0.010 0.000 0.988 181 K CB 0.096 32.598 32.500 0.003 0.000 0.783 181 K HN 0.396 nan 8.250 nan 0.000 0.484 182 Q N -0.282 119.487 119.800 -0.052 0.000 2.345 182 Q HA 0.126 4.467 4.340 0.003 0.000 0.275 182 Q C -0.608 175.311 176.000 -0.136 0.000 1.063 182 Q CA -0.327 55.422 55.803 -0.090 0.000 0.819 182 Q CB 2.062 30.740 28.738 -0.100 0.000 1.356 182 Q HN -0.057 nan 8.270 nan 0.000 0.418 183 D N 0.497 120.772 120.400 -0.209 0.000 2.262 183 D HA 0.231 4.873 4.640 0.003 0.000 0.212 183 D C 0.294 176.364 176.300 -0.383 0.000 0.964 183 D CA 0.956 54.745 54.000 -0.351 0.000 0.875 183 D CB 1.067 41.480 40.800 -0.644 0.000 0.996 183 D HN 0.384 nan 8.370 nan 0.000 0.497 184 I N 0.765 121.120 120.570 -0.358 0.000 2.533 184 I HA 0.253 4.425 4.170 0.003 0.000 0.290 184 I C -1.117 174.757 176.117 -0.404 0.000 1.056 184 I CA -0.766 60.288 61.300 -0.410 0.000 1.057 184 I CB 3.218 40.918 38.000 -0.500 0.000 1.240 184 I HN -0.406 nan 8.210 nan 0.000 0.423 185 V N 6.043 125.704 119.914 -0.422 0.000 2.525 185 V HA 0.379 4.501 4.120 0.003 0.000 0.299 185 V C -0.551 175.291 176.094 -0.419 0.000 1.034 185 V CA -0.615 61.474 62.300 -0.353 0.000 0.863 185 V CB 1.618 33.313 31.823 -0.213 0.000 0.999 185 V HN 0.387 nan 8.190 nan 0.000 0.423 186 F N 3.461 123.306 119.950 -0.174 0.000 2.472 186 F HA 0.607 5.135 4.527 0.003 0.000 0.364 186 F C 0.802 176.497 175.800 -0.175 0.000 1.090 186 F CA 0.075 57.955 58.000 -0.200 0.000 1.188 186 F CB 0.830 39.670 39.000 -0.265 0.000 1.105 186 F HN 0.566 nan 8.300 nan 0.000 0.536 187 A N 2.741 125.552 122.820 -0.015 0.000 2.371 187 A HA 0.927 5.249 4.320 0.003 0.000 0.311 187 A C 0.031 177.583 177.584 -0.054 0.000 1.068 187 A CA 0.112 52.116 52.037 -0.055 0.000 0.744 187 A CB 1.381 20.322 19.000 -0.097 0.000 1.239 187 A HN 0.997 nan 8.150 nan 0.000 0.435 188 G N -0.081 108.692 108.800 -0.046 0.000 2.498 188 G HA2 0.722 4.684 3.960 0.003 0.000 0.181 188 G HA3 0.722 4.684 3.960 0.003 0.000 0.181 188 G C -0.175 174.710 174.900 -0.024 0.000 1.169 188 G CA 0.410 45.480 45.100 -0.050 0.000 0.992 188 G HN 2.225 nan 8.290 nan 0.000 0.490 189 G N -2.079 106.712 108.800 -0.015 0.000 2.441 189 G HA2 0.798 4.760 3.960 0.003 0.000 0.294 189 G HA3 0.798 4.760 3.960 0.003 0.000 0.294 189 G C -0.629 174.292 174.900 0.035 0.000 1.393 189 G CA 0.558 45.666 45.100 0.014 0.000 0.796 189 G HN 1.976 nan 8.290 nan 0.000 0.494 190 G N -1.238 107.599 108.800 0.060 0.000 2.692 190 G HA2 0.685 4.646 3.960 0.003 0.000 0.291 190 G HA3 0.685 4.646 3.960 0.003 0.000 0.291 190 G C -1.910 173.053 174.900 0.105 0.000 1.423 190 G CA -0.368 44.796 45.100 0.107 0.000 0.843 190 G HN 0.689 nan 8.290 nan 0.000 0.486 191 E N -0.223 120.072 120.200 0.158 0.000 2.311 191 E HA 0.329 4.681 4.350 0.003 0.000 0.281 191 E C -0.331 176.383 176.600 0.190 0.000 0.905 191 E CA -0.667 55.807 56.400 0.124 0.000 0.778 191 E CB 1.469 31.205 29.700 0.060 0.000 1.240 191 E HN 0.709 nan 8.360 nan 0.000 0.410 192 E N 3.280 123.560 120.200 0.133 0.000 2.374 192 E HA 0.383 4.735 4.350 0.003 0.000 0.260 192 E C -0.767 175.893 176.600 0.101 0.000 1.101 192 E CA -0.813 55.665 56.400 0.130 0.000 0.907 192 E CB 1.152 30.890 29.700 0.063 0.000 1.014 192 E HN 0.255 nan 8.360 nan 0.000 0.427 193 L N 3.139 124.403 121.223 0.067 0.000 2.319 193 L HA 0.452 4.793 4.340 0.003 0.000 0.281 193 L C -1.229 175.683 176.870 0.071 0.000 1.005 193 L CA -0.376 54.467 54.840 0.004 0.000 0.828 193 L CB 0.696 42.615 42.059 -0.232 0.000 1.227 193 L HN 0.920 nan 8.230 nan 0.000 0.415 194 C N 2.500 121.906 119.300 0.178 0.000 3.302 194 C HA 0.386 4.848 4.460 0.003 0.000 0.347 194 C C 1.046 176.148 174.990 0.186 0.000 1.218 194 C CA -1.014 58.111 59.018 0.178 0.000 1.234 194 C CB 0.482 28.194 27.740 -0.047 0.000 1.551 194 C HN 1.057 nan 8.230 nan 0.000 0.501 195 W N 1.120 122.535 121.300 0.193 0.000 2.374 195 W HA -0.001 4.660 4.660 0.003 0.000 0.288 195 W C 1.051 177.640 176.519 0.116 0.000 1.218 195 W CA 1.894 59.316 57.345 0.128 0.000 1.245 195 W CB -0.949 28.547 29.460 0.061 0.000 1.126 195 W HN 0.890 nan 8.180 nan 0.000 0.545 196 E N 0.842 120.530 120.200 -0.853 0.000 2.097 196 E HA -0.258 4.094 4.350 0.003 0.000 0.196 196 E C 2.341 178.818 176.600 -0.204 0.000 1.000 196 E CA 2.712 58.605 56.400 -0.846 0.000 0.804 196 E CB -0.626 28.568 29.700 -0.843 0.000 0.740 196 E HN 0.377 nan 8.360 nan 0.000 0.454 197 M N -0.586 118.981 119.600 -0.055 0.000 2.325 197 M HA 0.097 4.579 4.480 0.003 0.000 0.265 197 M C 2.085 178.551 176.300 0.277 0.000 1.094 197 M CA 1.264 56.635 55.300 0.117 0.000 1.161 197 M CB 0.115 32.816 32.600 0.168 0.000 1.358 197 M HN 0.137 nan 8.290 nan 0.000 0.446 198 A N 0.359 123.356 122.820 0.296 0.000 1.940 198 A HA -0.229 4.093 4.320 0.003 0.000 0.219 198 A C 2.343 180.128 177.584 0.335 0.000 1.176 198 A CA 1.806 54.063 52.037 0.367 0.000 0.631 198 A CB -1.765 17.420 19.000 0.308 0.000 0.814 198 A HN 0.879 nan 8.150 nan 0.000 0.446 199 C N -0.576 118.896 119.300 0.286 0.000 2.419 199 C HA -0.044 4.418 4.460 0.003 0.000 0.281 199 C C 2.154 177.243 174.990 0.165 0.000 1.336 199 C CA 0.976 60.136 59.018 0.236 0.000 1.770 199 C CB -1.506 26.412 27.740 0.297 0.000 1.929 199 C HN 0.656 nan 8.230 nan 0.000 0.509 200 E N 0.659 120.935 120.200 0.126 0.000 2.051 200 E HA -0.121 4.231 4.350 0.003 0.000 0.192 200 E C 1.801 178.371 176.600 -0.051 0.000 0.991 200 E CA 1.607 57.995 56.400 -0.019 0.000 0.799 200 E CB -0.365 29.239 29.700 -0.160 0.000 0.748 200 E HN 0.791 nan 8.360 nan 0.000 0.449 201 F N 1.156 121.188 119.950 0.137 0.000 2.186 201 F HA -0.140 4.389 4.527 0.003 0.000 0.299 201 F C 2.249 178.079 175.800 0.050 0.000 1.090 201 F CA 0.939 59.025 58.000 0.143 0.000 1.307 201 F CB -0.162 38.935 39.000 0.161 0.000 1.019 201 F HN -0.030 nan 8.300 nan 0.000 0.489 202 D N 0.435 120.956 120.400 0.202 0.000 2.117 202 D HA -0.158 4.484 4.640 0.003 0.000 0.197 202 D C 2.252 178.599 176.300 0.078 0.000 0.987 202 D CA 1.337 55.398 54.000 0.101 0.000 0.829 202 D CB -0.265 40.593 40.800 0.096 0.000 0.961 202 D HN 0.171 nan 8.370 nan 0.000 0.460 203 A N 0.631 123.497 122.820 0.077 0.000 2.067 203 A HA -0.102 4.220 4.320 0.003 0.000 0.219 203 A C 2.190 179.794 177.584 0.033 0.000 1.158 203 A CA 1.549 53.614 52.037 0.047 0.000 0.661 203 A CB -0.761 18.262 19.000 0.039 0.000 0.801 203 A HN 0.514 nan 8.150 nan 0.000 0.452 204 M N -2.889 116.738 119.600 0.045 0.000 2.495 204 M HA 0.423 4.904 4.480 0.003 0.000 0.237 204 M C 1.078 177.418 176.300 0.066 0.000 1.131 204 M CA 0.728 56.050 55.300 0.037 0.000 1.032 204 M CB -0.082 32.526 32.600 0.014 0.000 1.513 204 M HN 0.561 nan 8.290 nan 0.000 0.488 205 G N 0.810 109.651 108.800 0.069 0.000 2.160 205 G HA2 -0.280 3.682 3.960 0.003 0.000 0.251 205 G HA3 -0.280 3.682 3.960 0.003 0.000 0.251 205 G C 0.781 175.727 174.900 0.077 0.000 1.008 205 G CA 0.384 45.520 45.100 0.059 0.000 0.724 205 G HN 0.766 nan 8.290 nan 0.000 0.514 206 A N -0.963 121.924 122.820 0.111 0.000 2.123 206 A HA 0.635 4.957 4.320 0.003 0.000 0.214 206 A C 1.335 178.823 177.584 -0.159 0.000 1.152 206 A CA 0.825 52.943 52.037 0.135 0.000 0.728 206 A CB 0.109 19.363 19.000 0.423 0.000 0.814 206 A HN 0.644 nan 8.150 nan 0.000 0.464 207 L N -0.419 120.672 121.223 -0.221 0.000 2.375 207 L HA 0.362 4.704 4.340 0.003 0.000 0.268 207 L C 0.681 177.479 176.870 -0.120 0.000 1.058 207 L CA -0.593 54.045 54.840 -0.335 0.000 0.803 207 L CB 1.464 43.363 42.059 -0.268 0.000 1.212 207 L HN 0.137 nan 8.230 nan 0.000 0.451 208 S N -0.333 115.321 115.700 -0.077 0.000 2.505 208 S HA 0.178 4.650 4.470 0.003 0.000 0.276 208 S C 0.739 175.350 174.600 0.019 0.000 1.274 208 S CA -0.074 58.148 58.200 0.036 0.000 1.053 208 S CB 0.500 63.761 63.200 0.102 0.000 0.919 208 S HN 0.791 nan 8.310 nan 0.000 0.490 209 T N 1.985 116.544 114.554 0.009 0.000 2.959 209 T HA 0.314 4.665 4.350 0.003 0.000 0.254 209 T C 0.991 175.629 174.700 -0.103 0.000 1.003 209 T CA -0.403 61.653 62.100 -0.073 0.000 0.950 209 T CB 0.050 68.866 68.868 -0.086 0.000 1.090 209 T HN 0.518 nan 8.240 nan 0.000 0.503 210 K N 0.655 120.986 120.400 -0.115 0.000 2.444 210 K HA 0.203 4.525 4.320 0.003 0.000 0.193 210 K C -0.250 176.031 176.600 -0.532 0.000 1.024 210 K CA 0.355 56.428 56.287 -0.356 0.000 1.077 210 K CB 0.073 32.256 32.500 -0.527 0.000 0.833 210 K HN 0.558 nan 8.250 nan 0.000 0.517 211 Y N 0.001 120.295 120.300 -0.010 0.000 2.719 211 Y HA 0.210 4.762 4.550 0.003 0.000 0.251 211 Y C 1.054 176.973 175.900 0.032 0.000 1.159 211 Y CA -0.543 57.564 58.100 0.012 0.000 1.166 211 Y CB 0.236 38.711 38.460 0.025 0.000 1.219 211 Y HN -0.040 nan 8.280 nan 0.000 0.551 212 N N 0.650 119.417 118.700 0.111 0.000 2.289 212 N HA -0.151 4.590 4.740 0.003 0.000 0.184 212 N C 0.860 176.473 175.510 0.172 0.000 1.016 212 N CA 1.387 54.534 53.050 0.161 0.000 0.872 212 N CB 0.032 38.592 38.487 0.122 0.000 0.973 212 N HN 0.456 nan 8.380 nan 0.000 0.433 213 D N -0.240 120.217 120.400 0.095 0.000 2.269 213 D HA -0.037 4.605 4.640 0.003 0.000 0.208 213 D C 0.558 176.895 176.300 0.063 0.000 0.963 213 D CA 0.929 54.955 54.000 0.044 0.000 0.864 213 D CB 0.024 40.833 40.800 0.015 0.000 0.936 213 D HN 0.325 nan 8.370 nan 0.000 0.505 214 T N -2.160 112.465 114.554 0.118 0.000 3.305 214 T HA 0.345 4.697 4.350 0.003 0.000 0.348 214 T C -2.392 172.389 174.700 0.136 0.000 1.394 214 T CA -1.658 60.512 62.100 0.116 0.000 1.549 214 T CB 1.925 70.869 68.868 0.126 0.000 0.962 214 T HN -0.287 nan 8.240 nan 0.000 0.609 215 P HA -0.114 nan 4.420 nan 0.000 0.216 215 P C 1.359 178.718 177.300 0.097 0.000 1.153 215 P CA 1.184 64.373 63.100 0.149 0.000 0.858 215 P CB 0.163 31.973 31.700 0.183 0.000 0.789 216 E N -0.503 119.741 120.200 0.073 0.000 2.409 216 E HA -0.123 4.229 4.350 0.003 0.000 0.198 216 E C 1.315 177.914 176.600 -0.002 0.000 1.024 216 E CA 0.716 57.139 56.400 0.038 0.000 0.861 216 E CB -0.219 29.501 29.700 0.034 0.000 0.788 216 E HN 0.395 nan 8.360 nan 0.000 0.521 217 K N -0.352 120.037 120.400 -0.018 0.000 2.358 217 K HA 0.218 4.540 4.320 0.003 0.000 0.200 217 K C 1.617 178.028 176.600 -0.315 0.000 1.030 217 K CA 0.181 56.399 56.287 -0.116 0.000 1.097 217 K CB 0.847 33.309 32.500 -0.064 0.000 0.862 217 K HN -0.024 nan 8.250 nan 0.000 0.534 218 A N 1.242 123.953 122.820 -0.181 0.000 1.929 218 A HA -0.040 4.282 4.320 0.003 0.000 0.216 218 A C 1.381 178.856 177.584 -0.181 0.000 1.176 218 A CA 1.003 52.921 52.037 -0.198 0.000 0.628 218 A CB 0.013 19.052 19.000 0.066 0.000 0.816 218 A HN 0.135 nan 8.150 nan 0.000 0.444 219 S N 0.404 116.046 115.700 -0.096 0.000 2.411 219 S HA 0.454 4.926 4.470 0.003 0.000 0.294 219 S C 0.239 174.772 174.600 -0.112 0.000 1.115 219 S CA -0.656 57.504 58.200 -0.067 0.000 1.071 219 S CB -0.133 63.058 63.200 -0.016 0.000 0.967 219 S HN 0.506 nan 8.310 nan 0.000 0.488 220 R N 2.407 122.831 120.500 -0.127 0.000 2.583 220 R HA 0.217 4.559 4.340 0.003 0.000 0.282 220 R C -0.677 175.553 176.300 -0.115 0.000 1.288 220 R CA -0.645 55.382 56.100 -0.122 0.000 1.415 220 R CB -0.829 29.371 30.300 -0.167 0.000 1.331 220 R HN 0.393 nan 8.270 nan 0.000 0.719 221 T N 1.650 116.093 114.554 -0.186 0.000 2.849 221 T HA -0.074 4.278 4.350 0.003 0.000 0.289 221 T C 0.123 174.608 174.700 -0.359 0.000 1.010 221 T CA 1.116 62.978 62.100 -0.397 0.000 1.161 221 T CB -0.185 68.312 68.868 -0.618 0.000 0.989 221 T HN 0.637 nan 8.240 nan 0.000 0.523 222 Y N -1.341 118.959 120.300 -0.000 0.000 4.884 222 Y HA -0.244 4.308 4.550 0.003 0.000 0.276 222 Y C 0.774 176.667 175.900 -0.011 0.000 0.915 222 Y CA 0.406 58.505 58.100 -0.001 0.000 1.768 222 Y CB -1.556 36.903 38.460 -0.001 0.000 1.172 222 Y HN 0.670 nan 8.280 nan 0.000 0.470 223 D N 1.007 121.456 120.400 0.082 0.000 2.382 223 D HA 0.505 5.146 4.640 0.003 0.000 0.245 223 D C 1.172 177.468 176.300 -0.007 0.000 1.120 223 D CA 0.798 54.822 54.000 0.040 0.000 0.890 223 D CB 1.377 42.193 40.800 0.026 0.000 1.201 223 D HN 0.253 nan 8.370 nan 0.000 0.433 224 A N 3.079 125.836 122.820 -0.105 0.000 2.076 224 A HA -0.167 4.155 4.320 0.003 0.000 0.220 224 A C 1.053 178.429 177.584 -0.347 0.000 1.160 224 A CA 1.371 53.242 52.037 -0.276 0.000 0.653 224 A CB -0.525 18.199 19.000 -0.460 0.000 0.801 224 A HN 0.798 nan 8.150 nan 0.000 0.455 225 H N -1.015 118.114 119.070 0.098 0.000 2.475 225 H HA 0.183 4.740 4.556 0.002 0.000 0.276 225 H C 0.457 175.901 175.328 0.193 0.000 1.126 225 H CA -0.509 55.626 56.048 0.145 0.000 1.023 225 H CB 0.177 30.047 29.762 0.180 0.000 1.669 225 H HN 0.562 nan 8.280 nan 0.000 0.573 226 R N 1.640 122.241 120.500 0.169 0.000 2.643 226 R HA 0.017 4.359 4.340 0.003 0.000 0.270 226 R C -0.531 175.873 176.300 0.173 0.000 1.061 226 R CA 0.322 56.500 56.100 0.129 0.000 1.107 226 R CB 0.539 30.865 30.300 0.043 0.000 0.999 226 R HN 0.250 nan 8.270 nan 0.000 0.460 227 D N 0.769 121.279 120.400 0.185 0.000 2.785 227 D HA 0.226 4.868 4.640 0.003 0.000 0.324 227 D C 0.084 176.452 176.300 0.113 0.000 1.523 227 D CA 0.099 54.195 54.000 0.161 0.000 0.789 227 D CB 0.403 41.318 40.800 0.191 0.000 1.171 227 D HN 0.921 nan 8.370 nan 0.000 0.447 228 G N 0.434 109.297 108.800 0.105 0.000 2.440 228 G HA2 0.224 4.186 3.960 0.003 0.000 0.684 228 G HA3 0.224 4.186 3.960 0.003 0.000 0.684 228 G C -0.588 174.367 174.900 0.093 0.000 1.309 228 G CA -0.692 44.458 45.100 0.083 0.000 0.931 228 G HN 0.332 nan 8.290 nan 0.000 0.612 229 F N -0.539 119.453 119.950 0.069 0.000 2.370 229 F HA 0.801 5.329 4.527 0.003 0.000 0.319 229 F C 0.293 176.121 175.800 0.047 0.000 1.129 229 F CA -1.449 56.573 58.000 0.038 0.000 1.109 229 F CB 1.208 40.239 39.000 0.052 0.000 1.262 229 F HN 0.406 nan 8.300 nan 0.000 0.534 230 V N 4.278 124.385 119.914 0.321 0.000 2.328 230 V HA 0.195 4.317 4.120 0.003 0.000 0.278 230 V C 0.049 176.365 176.094 0.371 0.000 1.021 230 V CA -0.774 61.658 62.300 0.220 0.000 0.838 230 V CB 0.781 32.700 31.823 0.160 0.000 0.999 230 V HN 0.725 nan 8.190 nan 0.000 0.447 231 I N 5.334 126.080 120.570 0.294 0.000 2.683 231 I HA 0.435 4.607 4.170 0.003 0.000 0.286 231 I C 0.527 176.760 176.117 0.193 0.000 1.175 231 I CA 0.395 61.869 61.300 0.291 0.000 1.429 231 I CB 0.497 38.613 38.000 0.193 0.000 1.371 231 I HN 0.779 nan 8.210 nan 0.000 0.569 232 A N 5.164 128.040 122.820 0.094 0.000 2.483 232 A HA 0.989 5.311 4.320 0.003 0.000 0.286 232 A C -0.297 177.262 177.584 -0.042 0.000 1.207 232 A CA -0.041 52.003 52.037 0.012 0.000 0.764 232 A CB 1.219 20.226 19.000 0.011 0.000 1.341 232 A HN 0.912 nan 8.150 nan 0.000 0.428 233 G N -2.268 106.467 108.800 -0.108 0.000 2.733 233 G HA2 0.865 4.827 3.960 0.003 0.000 0.288 233 G HA3 0.865 4.827 3.960 0.003 0.000 0.288 233 G C -0.140 174.635 174.900 -0.208 0.000 1.373 233 G CA -0.180 44.865 45.100 -0.090 0.000 0.895 233 G HN 2.251 nan 8.290 nan 0.000 0.479 234 G N -2.081 106.589 108.800 -0.217 0.000 2.340 234 G HA2 0.613 4.575 3.960 0.003 0.000 0.282 234 G HA3 0.613 4.575 3.960 0.003 0.000 0.282 234 G C -0.320 174.542 174.900 -0.062 0.000 1.312 234 G CA 0.206 45.047 45.100 -0.431 0.000 0.942 234 G HN 1.985 nan 8.290 nan 0.000 0.495 235 G N -1.841 106.924 108.800 -0.058 0.000 2.684 235 G HA2 1.031 4.992 3.960 0.003 0.000 0.290 235 G HA3 1.031 4.992 3.960 0.003 0.000 0.290 235 G C -0.340 174.541 174.900 -0.031 0.000 1.425 235 G CA 0.300 45.420 45.100 0.033 0.000 0.822 235 G HN 2.091 nan 8.290 nan 0.000 0.482 236 G N -1.310 107.467 108.800 -0.037 0.000 2.703 236 G HA2 0.666 4.628 3.960 0.003 0.000 0.294 236 G HA3 0.666 4.628 3.960 0.003 0.000 0.294 236 G C -1.730 173.125 174.900 -0.076 0.000 1.451 236 G CA -0.618 44.434 45.100 -0.079 0.000 0.869 236 G HN 0.888 nan 8.290 nan 0.000 0.516 237 M N 1.015 120.560 119.600 -0.092 0.000 2.365 237 M HA 0.635 5.116 4.480 0.003 0.000 0.287 237 M C -0.886 175.361 176.300 -0.088 0.000 1.154 237 M CA -0.685 54.563 55.300 -0.087 0.000 0.941 237 M CB 2.277 34.810 32.600 -0.111 0.000 1.704 237 M HN 1.119 nan 8.290 nan 0.000 0.479 238 V N 1.750 121.619 119.914 -0.075 0.000 2.864 238 V HA 0.915 5.037 4.120 0.003 0.000 0.314 238 V C -1.072 174.994 176.094 -0.047 0.000 1.073 238 V CA -0.913 61.337 62.300 -0.083 0.000 0.956 238 V CB 1.848 33.596 31.823 -0.124 0.000 1.023 238 V HN 0.602 nan 8.190 nan 0.000 0.435 239 V N 3.451 123.330 119.914 -0.057 0.000 2.334 239 V HA 0.382 4.504 4.120 0.003 0.000 0.267 239 V C 0.115 176.111 176.094 -0.164 0.000 1.040 239 V CA -0.367 61.847 62.300 -0.144 0.000 0.866 239 V CB 0.984 32.749 31.823 -0.096 0.000 1.019 239 V HN 0.724 nan 8.190 nan 0.000 0.468 240 V N 5.031 124.810 119.914 -0.224 0.000 2.407 240 V HA 0.488 4.610 4.120 0.003 0.000 0.278 240 V C 0.043 176.015 176.094 -0.204 0.000 1.037 240 V CA -0.289 61.904 62.300 -0.177 0.000 0.900 240 V CB 1.443 33.165 31.823 -0.168 0.000 0.983 240 V HN 0.973 nan 8.190 nan 0.000 0.459 241 E N 2.726 122.842 120.200 -0.139 0.000 2.314 241 E HA 0.320 4.672 4.350 0.003 0.000 0.272 241 E C -0.818 175.737 176.600 -0.076 0.000 0.884 241 E CA -0.720 55.603 56.400 -0.129 0.000 0.753 241 E CB 1.828 31.479 29.700 -0.082 0.000 1.213 241 E HN 0.692 nan 8.360 nan 0.000 0.432 242 E N 3.584 123.739 120.200 -0.076 0.000 2.384 242 E HA -0.037 4.315 4.350 0.003 0.000 0.266 242 E C 0.801 177.414 176.600 0.020 0.000 1.012 242 E CA -0.075 56.309 56.400 -0.027 0.000 0.901 242 E CB 1.088 30.773 29.700 -0.026 0.000 0.967 242 E HN 0.603 nan 8.360 nan 0.000 0.435 243 L N 5.567 126.795 121.223 0.009 0.000 1.990 243 L HA -0.223 4.119 4.340 0.003 0.000 0.213 243 L C 1.870 178.753 176.870 0.022 0.000 1.072 243 L CA 1.957 56.803 54.840 0.009 0.000 0.755 243 L CB -0.421 41.638 42.059 -0.001 0.000 0.889 243 L HN 0.538 nan 8.230 nan 0.000 0.432 244 E N -1.089 119.129 120.200 0.029 0.000 2.110 244 E HA -0.278 4.074 4.350 0.003 0.000 0.193 244 E C 2.188 178.808 176.600 0.033 0.000 0.988 244 E CA 1.537 57.950 56.400 0.023 0.000 0.804 244 E CB -0.586 29.126 29.700 0.020 0.000 0.745 244 E HN 0.737 nan 8.360 nan 0.000 0.458 245 H N 0.704 119.759 119.070 -0.024 0.000 2.352 245 H HA -0.073 4.484 4.556 0.003 0.000 0.299 245 H C 1.910 177.223 175.328 -0.025 0.000 1.097 245 H CA 2.129 58.163 56.048 -0.024 0.000 1.311 245 H CB 0.062 29.805 29.762 -0.032 0.000 1.377 245 H HN 0.171 nan 8.280 nan 0.000 0.504 246 A N 0.175 123.053 122.820 0.097 0.000 1.873 246 A HA -0.096 4.225 4.320 0.003 0.000 0.215 246 A C 2.244 179.817 177.584 -0.018 0.000 1.186 246 A CA 1.337 53.397 52.037 0.039 0.000 0.616 246 A CB -0.697 18.320 19.000 0.028 0.000 0.823 246 A HN 0.378 nan 8.150 nan 0.000 0.442 247 L N -0.179 121.031 121.223 -0.021 0.000 2.042 247 L HA -0.157 4.185 4.340 0.003 0.000 0.210 247 L C 2.945 179.785 176.870 -0.049 0.000 1.076 247 L CA 1.972 56.792 54.840 -0.032 0.000 0.749 247 L CB -1.186 40.858 42.059 -0.025 0.000 0.893 247 L HN 0.417 nan 8.230 nan 0.000 0.432 248 A N -0.070 122.705 122.820 -0.075 0.000 2.019 248 A HA -0.185 4.137 4.320 0.003 0.000 0.219 248 A C 2.135 179.656 177.584 -0.105 0.000 1.164 248 A CA 1.529 53.509 52.037 -0.096 0.000 0.644 248 A CB -0.519 18.404 19.000 -0.129 0.000 0.805 248 A HN 0.602 nan 8.150 nan 0.000 0.449 249 R N -1.423 119.007 120.500 -0.118 0.000 2.393 249 R HA 0.377 4.719 4.340 0.003 0.000 0.244 249 R C 0.897 177.174 176.300 -0.040 0.000 0.920 249 R CA 0.516 56.565 56.100 -0.085 0.000 1.076 249 R CB -0.618 29.621 30.300 -0.102 0.000 1.119 249 R HN 0.649 nan 8.270 nan 0.000 0.524 250 G N 0.891 109.670 108.800 -0.035 0.000 2.295 250 G HA2 -0.317 3.644 3.960 0.003 0.000 0.287 250 G HA3 -0.317 3.644 3.960 0.003 0.000 0.287 250 G C 0.270 175.167 174.900 -0.004 0.000 1.055 250 G CA 0.146 45.235 45.100 -0.019 0.000 0.922 250 G HN 0.705 nan 8.290 nan 0.000 0.503 251 A N 0.301 123.118 122.820 -0.005 0.000 2.445 251 A HA 0.504 4.825 4.320 0.003 0.000 0.242 251 A C 0.706 178.296 177.584 0.010 0.000 1.075 251 A CA 0.065 52.111 52.037 0.015 0.000 0.777 251 A CB 0.200 19.209 19.000 0.014 0.000 1.013 251 A HN 0.932 nan 8.150 nan 0.000 0.493 252 H N 2.616 121.644 119.070 -0.070 0.000 2.878 252 H HA 0.299 4.857 4.556 0.003 0.000 0.290 252 H C -0.886 174.351 175.328 -0.152 0.000 1.065 252 H CA 0.157 56.119 56.048 -0.144 0.000 1.477 252 H CB 0.159 29.797 29.762 -0.208 0.000 1.484 252 H HN 0.486 nan 8.280 nan 0.000 0.504 253 I N 6.854 127.102 120.570 -0.538 0.000 2.312 253 I HA -0.033 4.139 4.170 0.003 0.000 0.290 253 I C 0.197 175.981 176.117 -0.555 0.000 1.008 253 I CA -0.518 60.556 61.300 -0.376 0.000 1.226 253 I CB 0.986 38.874 38.000 -0.185 0.000 1.371 253 I HN 0.668 nan 8.210 nan 0.000 0.468 254 Y N 5.213 125.307 120.300 -0.344 0.000 2.153 254 Y HA 0.204 4.755 4.550 0.003 0.000 0.289 254 Y C 1.250 177.069 175.900 -0.136 0.000 1.127 254 Y CA 1.010 58.979 58.100 -0.218 0.000 1.131 254 Y CB 0.135 38.550 38.460 -0.074 0.000 0.995 254 Y HN 0.649 nan 8.280 nan 0.000 0.505 255 A N -0.825 122.036 122.820 0.069 0.000 2.586 255 A HA 0.373 4.695 4.320 0.003 0.000 0.291 255 A C -1.435 176.153 177.584 0.006 0.000 1.062 255 A CA -0.839 51.212 52.037 0.024 0.000 0.666 255 A CB 0.746 19.770 19.000 0.039 0.000 1.281 255 A HN 0.078 nan 8.150 nan 0.000 0.421 256 E N 0.921 121.120 120.200 -0.002 0.000 2.266 256 E HA 0.461 4.813 4.350 0.003 0.000 0.277 256 E C -0.751 175.849 176.600 0.001 0.000 1.018 256 E CA -0.679 55.718 56.400 -0.005 0.000 0.840 256 E CB 0.598 30.295 29.700 -0.004 0.000 1.082 256 E HN 0.467 nan 8.360 nan 0.000 0.395 257 I N 6.755 127.322 120.570 -0.005 0.000 2.278 257 I HA -0.017 4.155 4.170 0.003 0.000 0.296 257 I C 1.171 177.301 176.117 0.023 0.000 1.121 257 I CA 0.162 61.463 61.300 0.002 0.000 1.267 257 I CB 0.239 38.226 38.000 -0.020 0.000 1.447 257 I HN 0.461 nan 8.210 nan 0.000 0.509 258 V N 3.181 123.115 119.914 0.033 0.000 3.608 258 V HA 0.504 4.625 4.120 0.003 0.000 0.269 258 V C 0.762 176.894 176.094 0.063 0.000 1.245 258 V CA 0.340 62.665 62.300 0.041 0.000 1.138 258 V CB 0.080 31.922 31.823 0.032 0.000 0.841 258 V HN 0.679 nan 8.190 nan 0.000 0.451 259 G N -0.504 108.345 108.800 0.081 0.000 2.753 259 G HA2 0.533 4.495 3.960 0.003 0.000 0.297 259 G HA3 0.533 4.495 3.960 0.003 0.000 0.297 259 G C -2.275 172.730 174.900 0.176 0.000 1.430 259 G CA -0.552 44.614 45.100 0.109 0.000 1.040 259 G HN 0.302 nan 8.290 nan 0.000 0.530 260 Y N 1.603 121.919 120.300 0.025 0.000 2.315 260 Y HA 0.663 5.215 4.550 0.003 0.000 0.324 260 Y C -0.035 175.886 175.900 0.035 0.000 1.062 260 Y CA -1.245 56.869 58.100 0.023 0.000 1.159 260 Y CB 1.615 40.090 38.460 0.024 0.000 1.145 260 Y HN 0.805 nan 8.280 nan 0.000 0.442 261 G N 3.122 111.796 108.800 -0.210 0.000 2.388 261 G HA2 0.739 4.701 3.960 0.003 0.000 0.330 261 G HA3 0.739 4.701 3.960 0.003 0.000 0.330 261 G C -1.552 173.102 174.900 -0.409 0.000 1.142 261 G CA -0.522 44.396 45.100 -0.303 0.000 0.908 261 G HN 1.135 nan 8.290 nan 0.000 0.473 262 A N 1.422 124.038 122.820 -0.339 0.000 2.466 262 A HA 0.852 5.173 4.320 0.003 0.000 0.284 262 A C -0.102 177.461 177.584 -0.034 0.000 1.049 262 A CA -0.083 51.902 52.037 -0.088 0.000 0.760 262 A CB 1.325 20.267 19.000 -0.097 0.000 1.274 262 A HN 1.619 nan 8.150 nan 0.000 0.412 263 T N -1.449 113.134 114.554 0.050 0.000 2.812 263 T HA 0.850 5.202 4.350 0.003 0.000 0.294 263 T C -0.391 174.336 174.700 0.046 0.000 1.159 263 T CA -0.462 61.648 62.100 0.018 0.000 1.008 263 T CB 1.721 70.587 68.868 -0.003 0.000 1.289 263 T HN 1.383 nan 8.240 nan 0.000 0.514 264 S N -0.873 114.837 115.700 0.016 0.000 2.526 264 S HA 0.476 4.948 4.470 0.003 0.000 0.293 264 S C -0.098 174.504 174.600 0.003 0.000 1.092 264 S CA -0.620 57.592 58.200 0.020 0.000 0.980 264 S CB 1.562 64.768 63.200 0.010 0.000 1.048 264 S HN 0.705 nan 8.310 nan 0.000 0.483 265 D N 2.702 123.105 120.400 0.006 0.000 2.120 265 D HA 0.143 4.784 4.640 0.003 0.000 0.202 265 D C 1.481 177.778 176.300 -0.005 0.000 0.972 265 D CA 1.461 55.455 54.000 -0.010 0.000 0.837 265 D CB -0.579 40.217 40.800 -0.006 0.000 0.989 265 D HN 1.020 nan 8.370 nan 0.000 0.469 266 G N 0.324 109.126 108.800 0.005 0.000 2.305 266 G HA2 -0.156 3.805 3.960 0.003 0.000 0.287 266 G HA3 -0.156 3.805 3.960 0.003 0.000 0.287 266 G C 0.702 175.602 174.900 0.001 0.000 1.036 266 G CA 0.987 46.089 45.100 0.003 0.000 0.887 266 G HN 0.611 nan 8.290 nan 0.000 0.505 267 A N -1.161 121.661 122.820 0.004 0.000 1.878 267 A HA 0.643 4.965 4.320 0.003 0.000 0.188 267 A C 0.426 178.013 177.584 0.005 0.000 2.104 267 A CA 0.875 52.913 52.037 0.001 0.000 1.140 267 A CB 0.596 19.594 19.000 -0.002 0.000 1.057 267 A HN 0.270 nan 8.150 nan 0.000 0.646 268 D N -0.517 119.889 120.400 0.010 0.000 2.248 268 D HA 0.473 5.115 4.640 0.003 0.000 0.246 268 D C 0.825 177.135 176.300 0.017 0.000 1.027 268 D CA -0.526 53.480 54.000 0.010 0.000 0.853 268 D CB 1.505 42.313 40.800 0.013 0.000 1.243 268 D HN 0.046 nan 8.370 nan 0.000 0.462 269 M N 1.037 120.636 119.600 -0.002 0.000 2.156 269 M HA -0.061 4.420 4.480 0.003 0.000 0.264 269 M C 1.491 177.772 176.300 -0.030 0.000 1.067 269 M CA 1.344 56.639 55.300 -0.010 0.000 1.131 269 M CB -0.075 32.500 32.600 -0.041 0.000 1.368 269 M HN 0.364 nan 8.290 nan 0.000 0.416 270 V N -3.564 116.301 119.914 -0.082 0.000 3.477 270 V HA 0.569 4.691 4.120 0.003 0.000 0.297 270 V C 0.440 176.553 176.094 0.031 0.000 1.433 270 V CA -0.220 61.964 62.300 -0.195 0.000 1.052 270 V CB -0.674 30.907 31.823 -0.404 0.000 0.895 270 V HN 0.171 nan 8.190 nan 0.000 0.438 271 A N 1.990 124.852 122.820 0.070 0.000 2.356 271 A HA 0.883 5.205 4.320 0.003 0.000 0.310 271 A C -2.944 174.695 177.584 0.091 0.000 1.075 271 A CA -1.733 50.366 52.037 0.103 0.000 0.746 271 A CB 1.198 20.236 19.000 0.063 0.000 1.221 271 A HN 0.191 nan 8.150 nan 0.000 0.443 272 P HA 0.111 nan 4.420 nan 0.000 0.271 272 P C 0.774 178.070 177.300 -0.006 0.000 1.216 272 P CA 0.057 63.175 63.100 0.029 0.000 0.776 272 P CB 1.355 33.061 31.700 0.009 0.000 0.881 273 S N 1.648 117.326 115.700 -0.037 0.000 2.470 273 S HA 0.131 4.602 4.470 0.003 0.000 0.225 273 S C 1.657 176.223 174.600 -0.058 0.000 1.006 273 S CA 0.818 58.996 58.200 -0.036 0.000 0.934 273 S CB -0.948 62.231 63.200 -0.035 0.000 0.778 273 S HN 0.723 nan 8.310 nan 0.000 0.517 274 G N 1.947 110.682 108.800 -0.108 0.000 2.640 274 G HA2 -0.408 3.554 3.960 0.003 0.000 0.226 274 G HA3 -0.408 3.554 3.960 0.003 0.000 0.226 274 G C 0.928 175.754 174.900 -0.123 0.000 1.222 274 G CA 0.551 45.578 45.100 -0.123 0.000 0.729 274 G HN 0.469 nan 8.290 nan 0.000 0.516 275 E N 1.734 121.883 120.200 -0.085 0.000 2.097 275 E HA -0.115 4.237 4.350 0.003 0.000 0.196 275 E C 2.619 179.168 176.600 -0.085 0.000 1.000 275 E CA 2.303 58.660 56.400 -0.071 0.000 0.804 275 E CB -0.916 28.755 29.700 -0.049 0.000 0.740 275 E HN 0.668 nan 8.360 nan 0.000 0.454 276 G N 0.509 109.248 108.800 -0.101 0.000 2.422 276 G HA2 -0.166 3.796 3.960 0.003 0.000 0.218 276 G HA3 -0.166 3.796 3.960 0.003 0.000 0.218 276 G C 1.690 176.511 174.900 -0.131 0.000 1.140 276 G CA 1.060 46.102 45.100 -0.097 0.000 0.775 276 G HN 0.416 nan 8.290 nan 0.000 0.545 277 A N 0.164 122.832 122.820 -0.254 0.000 1.930 277 A HA 0.153 4.475 4.320 0.003 0.000 0.217 277 A C 2.580 180.105 177.584 -0.099 0.000 1.175 277 A CA 1.560 53.401 52.037 -0.326 0.000 0.627 277 A CB -0.519 18.050 19.000 -0.718 0.000 0.815 277 A HN 0.214 nan 8.150 nan 0.000 0.443 278 V N 0.178 120.032 119.914 -0.099 0.000 2.233 278 V HA -0.312 3.810 4.120 0.003 0.000 0.247 278 V C 2.648 178.704 176.094 -0.063 0.000 1.050 278 V CA 2.410 64.667 62.300 -0.072 0.000 1.010 278 V CB -0.822 30.959 31.823 -0.070 0.000 0.637 278 V HN 0.540 nan 8.190 nan 0.000 0.444 279 R N -1.100 119.365 120.500 -0.058 0.000 2.105 279 R HA -0.212 4.129 4.340 0.003 0.000 0.239 279 R C 2.398 178.676 176.300 -0.037 0.000 1.135 279 R CA 1.746 57.816 56.100 -0.050 0.000 0.967 279 R CB -0.913 29.358 30.300 -0.049 0.000 0.861 279 R HN 0.589 nan 8.270 nan 0.000 0.442 280 C N 0.656 119.948 119.300 -0.012 0.000 2.432 280 C HA -0.079 4.383 4.460 0.003 0.000 0.277 280 C C 2.606 177.610 174.990 0.023 0.000 1.249 280 C CA 0.894 59.925 59.018 0.021 0.000 1.725 280 C CB -0.661 27.149 27.740 0.118 0.000 2.028 280 C HN 0.466 nan 8.230 nan 0.000 0.477 281 M N -0.019 119.603 119.600 0.037 0.000 2.175 281 M HA -0.139 4.343 4.480 0.003 0.000 0.264 281 M C 2.254 178.525 176.300 -0.048 0.000 1.063 281 M CA 1.747 57.055 55.300 0.014 0.000 1.119 281 M CB -0.430 32.175 32.600 0.008 0.000 1.377 281 M HN 0.358 nan 8.290 nan 0.000 0.415 282 K N 0.131 120.487 120.400 -0.073 0.000 2.026 282 K HA -0.154 4.167 4.320 0.003 0.000 0.208 282 K C 2.005 178.600 176.600 -0.007 0.000 1.048 282 K CA 1.523 57.770 56.287 -0.066 0.000 0.929 282 K CB -0.210 32.251 32.500 -0.066 0.000 0.713 282 K HN 0.295 nan 8.250 nan 0.000 0.439 283 M N 0.500 120.088 119.600 -0.020 0.000 2.080 283 M HA -0.219 4.263 4.480 0.003 0.000 0.260 283 M C 2.108 178.417 176.300 0.015 0.000 1.068 283 M CA 1.991 57.278 55.300 -0.023 0.000 1.109 283 M CB -0.145 32.410 32.600 -0.076 0.000 1.342 283 M HN 0.206 nan 8.290 nan 0.000 0.405 284 A N 0.094 122.919 122.820 0.008 0.000 2.019 284 A HA -0.158 4.164 4.320 0.003 0.000 0.219 284 A C 1.953 179.574 177.584 0.063 0.000 1.164 284 A CA 1.577 53.639 52.037 0.042 0.000 0.644 284 A CB -0.568 18.462 19.000 0.050 0.000 0.805 284 A HN 0.627 nan 8.150 nan 0.000 0.449 285 M N -0.778 118.851 119.600 0.049 0.000 2.541 285 M HA 0.040 4.521 4.480 0.003 0.000 0.252 285 M C 0.643 176.971 176.300 0.046 0.000 1.125 285 M CA 0.268 55.593 55.300 0.041 0.000 1.091 285 M CB -0.674 31.922 32.600 -0.007 0.000 1.420 285 M HN 0.482 nan 8.290 nan 0.000 0.486 286 H N 1.182 120.244 119.070 -0.013 0.000 3.046 286 H HA 0.094 4.651 4.556 0.003 0.000 0.303 286 H C 0.956 176.284 175.328 -0.000 0.000 1.002 286 H CA 1.678 57.718 56.048 -0.012 0.000 1.460 286 H CB 0.444 30.196 29.762 -0.018 0.000 1.493 286 H HN 0.616 nan 8.280 nan 0.000 0.559 287 G N 4.225 112.776 108.800 -0.415 0.000 2.166 287 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 287 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 287 G C 0.187 175.039 174.900 -0.081 0.000 0.986 287 G CA 0.402 45.365 45.100 -0.229 0.000 0.683 287 G HN 0.576 nan 8.290 nan 0.000 0.527 288 V N 2.164 122.049 119.914 -0.048 0.000 2.389 288 V HA 0.346 4.468 4.120 0.003 0.000 0.264 288 V C 1.144 177.230 176.094 -0.014 0.000 1.049 288 V CA 0.295 62.590 62.300 -0.008 0.000 0.932 288 V CB 1.424 33.261 31.823 0.023 0.000 1.011 288 V HN 0.474 nan 8.190 nan 0.000 0.475 289 D N 2.377 122.770 120.400 -0.012 0.000 2.339 289 D HA -0.008 4.634 4.640 0.003 0.000 0.217 289 D C 0.838 177.140 176.300 0.004 0.000 1.050 289 D CA 0.158 54.150 54.000 -0.012 0.000 0.856 289 D CB 0.188 40.978 40.800 -0.017 0.000 0.922 289 D HN 0.580 nan 8.370 nan 0.000 0.518 290 T N -1.549 113.013 114.554 0.014 0.000 2.925 290 T HA 0.596 4.948 4.350 0.003 0.000 0.285 290 T C -2.569 172.154 174.700 0.039 0.000 1.021 290 T CA -1.639 60.474 62.100 0.021 0.000 1.042 290 T CB 2.132 71.011 68.868 0.019 0.000 1.037 290 T HN -0.167 nan 8.240 nan 0.000 0.481 291 P HA 0.447 nan 4.420 nan 0.000 0.276 291 P C -0.836 176.489 177.300 0.043 0.000 1.252 291 P CA -0.731 62.402 63.100 0.055 0.000 0.802 291 P CB 0.461 32.181 31.700 0.034 0.000 1.035 292 I N 2.062 122.655 120.570 0.039 0.000 2.352 292 I HA 0.064 4.235 4.170 0.003 0.000 0.290 292 I C 1.396 177.476 176.117 -0.061 0.000 1.036 292 I CA 0.561 61.855 61.300 -0.011 0.000 1.336 292 I CB -0.001 37.973 38.000 -0.043 0.000 1.407 292 I HN 0.221 nan 8.210 nan 0.000 0.497 293 D N 4.644 125.038 120.400 -0.010 0.000 2.305 293 D HA -0.046 4.596 4.640 0.003 0.000 0.206 293 D C -0.271 176.068 176.300 0.064 0.000 0.974 293 D CA 1.076 55.082 54.000 0.011 0.000 0.871 293 D CB 0.389 41.207 40.800 0.030 0.000 0.947 293 D HN 0.459 nan 8.370 nan 0.000 0.516 294 Y N 0.192 120.437 120.300 -0.092 0.000 2.480 294 Y HA 0.431 4.983 4.550 0.003 0.000 0.329 294 Y C -2.172 173.679 175.900 -0.083 0.000 1.127 294 Y CA -1.052 56.991 58.100 -0.095 0.000 1.037 294 Y CB 1.286 39.691 38.460 -0.091 0.000 1.320 294 Y HN -0.241 nan 8.280 nan 0.000 0.446 295 L N 7.094 127.704 121.223 -1.023 0.000 2.342 295 L HA 0.469 4.810 4.340 0.003 0.000 0.276 295 L C -1.058 175.196 176.870 -1.026 0.000 0.997 295 L CA -0.539 53.847 54.840 -0.757 0.000 0.838 295 L CB 0.832 42.657 42.059 -0.391 0.000 1.224 295 L HN 0.798 nan 8.230 nan 0.000 0.416 296 N N 3.491 121.742 118.700 -0.749 0.000 2.402 296 N HA 0.093 4.835 4.740 0.003 0.000 0.252 296 N C -0.331 175.089 175.510 -0.150 0.000 1.118 296 N CA -0.151 52.721 53.050 -0.297 0.000 0.945 296 N CB 0.996 39.493 38.487 0.016 0.000 1.147 296 N HN 0.694 nan 8.380 nan 0.000 0.495 297 S N 2.800 118.457 115.700 -0.073 0.000 2.603 297 S HA 0.021 4.493 4.470 0.003 0.000 0.268 297 S C 1.313 175.895 174.600 -0.030 0.000 1.317 297 S CA -0.316 57.885 58.200 0.003 0.000 1.012 297 S CB 1.282 64.568 63.200 0.144 0.000 0.926 297 S HN 0.742 nan 8.310 nan 0.000 0.539 298 H N 2.260 121.242 119.070 -0.146 0.000 2.321 298 H HA 0.108 4.666 4.556 0.003 0.000 0.300 298 H C 1.608 176.819 175.328 -0.196 0.000 1.087 298 H CA 1.689 57.600 56.048 -0.229 0.000 1.319 298 H CB -1.078 28.530 29.762 -0.257 0.000 1.379 298 H HN 1.151 nan 8.280 nan 0.000 0.501 299 G N 0.529 109.210 108.800 -0.199 0.000 2.266 299 G HA2 -0.312 3.649 3.960 0.003 0.000 0.269 299 G HA3 -0.312 3.649 3.960 0.003 0.000 0.269 299 G C 0.990 175.631 174.900 -0.433 0.000 0.863 299 G CA 0.963 45.874 45.100 -0.315 0.000 1.268 299 G HN 0.805 nan 8.290 nan 0.000 0.426 300 T N -2.305 111.972 114.554 -0.461 0.000 3.088 300 T HA 0.360 4.712 4.350 0.003 0.000 0.259 300 T C 1.398 176.026 174.700 -0.120 0.000 1.122 300 T CA 1.113 62.974 62.100 -0.398 0.000 1.095 300 T CB 0.277 68.893 68.868 -0.420 0.000 0.930 300 T HN 2.038 nan 8.240 nan 0.000 0.508 301 S N 0.881 116.497 115.700 -0.140 0.000 3.807 301 S HA -0.136 4.336 4.470 0.003 0.000 0.304 301 S C 0.163 174.784 174.600 0.034 0.000 1.152 301 S CA 0.549 58.701 58.200 -0.080 0.000 0.852 301 S CB -2.243 60.909 63.200 -0.080 0.000 0.924 301 S HN 1.295 nan 8.310 nan 0.000 0.545 302 T N -0.774 113.818 114.554 0.063 0.000 2.867 302 T HA 0.705 5.057 4.350 0.003 0.000 0.282 302 T C -1.219 173.539 174.700 0.096 0.000 1.000 302 T CA -1.483 60.690 62.100 0.122 0.000 1.042 302 T CB 1.608 70.595 68.868 0.198 0.000 0.973 302 T HN -0.016 nan 8.240 nan 0.000 0.465 303 P HA -0.161 nan 4.420 nan 0.000 0.216 303 P C 1.626 178.982 177.300 0.093 0.000 1.167 303 P CA 0.864 64.017 63.100 0.089 0.000 0.914 303 P CB -0.046 31.706 31.700 0.088 0.000 0.793 304 V N -0.835 119.142 119.914 0.106 0.000 2.446 304 V HA -0.029 4.092 4.120 0.003 0.000 0.244 304 V C 2.585 178.750 176.094 0.119 0.000 1.039 304 V CA 2.166 64.528 62.300 0.103 0.000 1.045 304 V CB -1.829 30.054 31.823 0.101 0.000 0.681 304 V HN 0.167 nan 8.190 nan 0.000 0.459 305 G N 0.286 109.174 108.800 0.147 0.000 2.491 305 G HA2 -0.295 3.667 3.960 0.003 0.000 0.218 305 G HA3 -0.295 3.667 3.960 0.003 0.000 0.218 305 G C 1.192 176.188 174.900 0.161 0.000 1.180 305 G CA 1.300 46.504 45.100 0.172 0.000 0.774 305 G HN 0.489 nan 8.290 nan 0.000 0.562 306 D N -0.022 120.451 120.400 0.121 0.000 2.116 306 D HA -0.104 4.537 4.640 0.003 0.000 0.193 306 D C 2.674 179.114 176.300 0.234 0.000 0.998 306 D CA 0.899 54.980 54.000 0.136 0.000 0.836 306 D CB -0.619 40.202 40.800 0.035 0.000 0.951 306 D HN 0.196 nan 8.370 nan 0.000 0.449 307 V N 0.171 120.189 119.914 0.174 0.000 2.453 307 V HA -0.173 3.948 4.120 0.003 0.000 0.247 307 V C 2.277 178.436 176.094 0.110 0.000 1.048 307 V CA 1.217 63.603 62.300 0.143 0.000 1.049 307 V CB -0.201 31.685 31.823 0.105 0.000 0.672 307 V HN 0.036 nan 8.190 nan 0.000 0.457 308 K N 0.576 121.035 120.400 0.099 0.000 2.063 308 K HA -0.229 4.093 4.320 0.003 0.000 0.208 308 K C 2.138 178.773 176.600 0.058 0.000 1.048 308 K CA 2.022 58.346 56.287 0.062 0.000 0.928 308 K CB -0.319 32.210 32.500 0.049 0.000 0.713 308 K HN 0.593 nan 8.250 nan 0.000 0.442 309 E N -0.042 120.228 120.200 0.116 0.000 2.072 309 E HA -0.168 4.183 4.350 0.003 0.000 0.191 309 E C 1.900 178.592 176.600 0.154 0.000 0.985 309 E CA 0.998 57.493 56.400 0.159 0.000 0.801 309 E CB -0.077 29.820 29.700 0.328 0.000 0.750 309 E HN 0.249 nan 8.360 nan 0.000 0.452 310 L N 0.505 121.818 121.223 0.150 0.000 2.042 310 L HA -0.194 4.147 4.340 0.003 0.000 0.210 310 L C 2.718 179.629 176.870 0.068 0.000 1.076 310 L CA 1.199 56.095 54.840 0.093 0.000 0.749 310 L CB -0.567 41.524 42.059 0.055 0.000 0.893 310 L HN 0.257 nan 8.230 nan 0.000 0.432 311 A N -0.146 122.709 122.820 0.058 0.000 1.972 311 A HA -0.135 4.186 4.320 0.003 0.000 0.219 311 A C 2.507 180.112 177.584 0.034 0.000 1.169 311 A CA 1.637 53.697 52.037 0.038 0.000 0.635 311 A CB -0.553 18.463 19.000 0.027 0.000 0.810 311 A HN 0.423 nan 8.150 nan 0.000 0.446 312 A N -0.079 122.761 122.820 0.033 0.000 1.898 312 A HA -0.029 4.293 4.320 0.003 0.000 0.216 312 A C 2.095 179.714 177.584 0.059 0.000 1.181 312 A CA 1.393 53.439 52.037 0.016 0.000 0.620 312 A CB -0.549 18.438 19.000 -0.022 0.000 0.819 312 A HN 0.474 nan 8.150 nan 0.000 0.442 313 I N -0.728 119.919 120.570 0.128 0.000 2.179 313 I HA -0.298 3.874 4.170 0.003 0.000 0.242 313 I C 2.777 179.046 176.117 0.252 0.000 1.088 313 I CA 1.419 62.868 61.300 0.249 0.000 1.357 313 I CB -0.337 37.801 38.000 0.230 0.000 1.051 313 I HN 0.296 nan 8.210 nan 0.000 0.409 314 R N 0.376 120.958 120.500 0.137 0.000 2.094 314 R HA -0.273 4.069 4.340 0.003 0.000 0.239 314 R C 2.279 178.625 176.300 0.077 0.000 1.137 314 R CA 2.150 58.312 56.100 0.103 0.000 0.943 314 R CB -0.498 29.834 30.300 0.053 0.000 0.850 314 R HN 0.440 nan 8.270 nan 0.000 0.433 315 E N 0.344 120.565 120.200 0.035 0.000 2.077 315 E HA -0.159 4.193 4.350 0.003 0.000 0.193 315 E C 1.938 178.507 176.600 -0.052 0.000 0.989 315 E CA 1.175 57.571 56.400 -0.006 0.000 0.800 315 E CB 0.176 29.866 29.700 -0.018 0.000 0.746 315 E HN 0.104 nan 8.360 nan 0.000 0.452 316 V N 0.023 119.872 119.914 -0.108 0.000 2.307 316 V HA -0.217 3.905 4.120 0.003 0.000 0.245 316 V C 1.762 177.618 176.094 -0.398 0.000 1.045 316 V CA 1.791 63.897 62.300 -0.323 0.000 1.024 316 V CB -0.415 31.080 31.823 -0.546 0.000 0.651 316 V HN 0.311 nan 8.190 nan 0.000 0.449 317 F N -0.450 119.499 119.950 -0.000 0.000 2.746 317 F HA 0.443 4.972 4.527 0.003 0.000 0.297 317 F C 1.847 177.644 175.800 -0.005 0.000 1.113 317 F CA 0.623 58.621 58.000 -0.004 0.000 1.367 317 F CB -0.366 38.629 39.000 -0.007 0.000 1.111 317 F HN 0.284 nan 8.300 nan 0.000 0.590 318 G N 0.959 109.836 108.800 0.128 0.000 2.629 318 G HA2 -0.365 3.597 3.960 0.003 0.000 0.313 318 G HA3 -0.365 3.597 3.960 0.003 0.000 0.313 318 G C 0.693 175.643 174.900 0.082 0.000 1.217 318 G CA 0.698 45.845 45.100 0.077 0.000 0.994 318 G HN 0.298 nan 8.290 nan 0.000 0.549 319 D N 1.550 121.987 120.400 0.061 0.000 2.328 319 D HA 0.118 4.760 4.640 0.003 0.000 0.226 319 D C 1.026 177.354 176.300 0.045 0.000 1.066 319 D CA 0.474 54.500 54.000 0.043 0.000 0.861 319 D CB 0.186 41.003 40.800 0.028 0.000 0.912 319 D HN 0.374 nan 8.370 nan 0.000 0.521 320 K N 1.143 121.590 120.400 0.079 0.000 3.205 320 K HA 0.119 4.441 4.320 0.003 0.000 0.202 320 K C -0.065 176.553 176.600 0.030 0.000 1.160 320 K CA -0.226 56.099 56.287 0.063 0.000 0.995 320 K CB 1.012 33.568 32.500 0.093 0.000 1.041 320 K HN -0.051 nan 8.250 nan 0.000 0.507 321 S N 0.983 116.667 115.700 -0.027 0.000 2.580 321 S HA 0.414 4.886 4.470 0.003 0.000 0.274 321 S C -1.718 172.713 174.600 -0.282 0.000 1.329 321 S CA -1.068 57.021 58.200 -0.185 0.000 1.036 321 S CB 0.624 63.770 63.200 -0.090 0.000 0.919 321 S HN 0.132 nan 8.310 nan 0.000 0.515 322 P HA 0.447 nan 4.420 nan 0.000 0.281 322 P C -0.648 176.526 177.300 -0.210 0.000 1.281 322 P CA -0.750 62.149 63.100 -0.335 0.000 0.811 322 P CB 0.516 31.937 31.700 -0.464 0.000 1.154 323 A N 0.872 123.628 122.820 -0.107 0.000 2.511 323 A HA 0.396 4.718 4.320 0.003 0.000 0.242 323 A C 0.215 177.768 177.584 -0.052 0.000 1.069 323 A CA 0.115 52.139 52.037 -0.022 0.000 0.763 323 A CB -0.875 18.174 19.000 0.081 0.000 1.001 323 A HN 0.455 nan 8.150 nan 0.000 0.498 324 I N 1.692 122.239 120.570 -0.038 0.000 2.545 324 I HA 0.514 4.685 4.170 0.003 0.000 0.292 324 I C 0.100 176.266 176.117 0.081 0.000 1.040 324 I CA -0.187 61.059 61.300 -0.089 0.000 1.068 324 I CB 2.551 40.471 38.000 -0.133 0.000 1.251 324 I HN 0.763 nan 8.210 nan 0.000 0.424 325 S N 3.724 119.520 115.700 0.160 0.000 2.541 325 S HA 0.859 5.331 4.470 0.003 0.000 0.271 325 S C -0.960 173.763 174.600 0.205 0.000 1.133 325 S CA -0.834 57.508 58.200 0.237 0.000 0.876 325 S CB 2.032 65.396 63.200 0.273 0.000 1.105 325 S HN 0.765 nan 8.310 nan 0.000 0.470 326 A N 1.985 124.919 122.820 0.190 0.000 2.322 326 A HA 0.580 4.902 4.320 0.003 0.000 0.327 326 A C 1.157 178.750 177.584 0.015 0.000 1.394 326 A CA -0.241 51.831 52.037 0.057 0.000 0.921 326 A CB -0.288 18.654 19.000 -0.096 0.000 1.153 326 A HN 1.245 nan 8.150 nan 0.000 0.523 327 T N 0.128 114.700 114.554 0.031 0.000 3.007 327 T HA -0.104 4.248 4.350 0.003 0.000 0.270 327 T C 1.427 176.098 174.700 -0.049 0.000 1.107 327 T CA 1.247 63.338 62.100 -0.015 0.000 1.118 327 T CB -0.280 68.585 68.868 -0.005 0.000 0.889 327 T HN 0.633 nan 8.240 nan 0.000 0.506 328 K N 1.324 121.687 120.400 -0.062 0.000 2.211 328 K HA 0.070 4.392 4.320 0.003 0.000 0.204 328 K C 2.666 179.222 176.600 -0.073 0.000 1.047 328 K CA 1.030 57.265 56.287 -0.087 0.000 0.935 328 K CB -0.434 31.950 32.500 -0.194 0.000 0.728 328 K HN 0.491 nan 8.250 nan 0.000 0.452 329 A N 1.037 123.809 122.820 -0.081 0.000 1.978 329 A HA -0.172 4.150 4.320 0.003 0.000 0.220 329 A C 2.024 179.580 177.584 -0.047 0.000 1.170 329 A CA 1.486 53.483 52.037 -0.066 0.000 0.636 329 A CB -0.327 18.636 19.000 -0.062 0.000 0.810 329 A HN 0.212 nan 8.150 nan 0.000 0.448 330 M N -1.124 118.443 119.600 -0.054 0.000 2.325 330 M HA -0.049 4.432 4.480 0.003 0.000 0.265 330 M C 2.265 178.538 176.300 -0.045 0.000 1.094 330 M CA 1.726 56.992 55.300 -0.057 0.000 1.161 330 M CB -0.135 32.407 32.600 -0.096 0.000 1.358 330 M HN 0.605 nan 8.290 nan 0.000 0.446 331 T N -2.612 111.916 114.554 -0.045 0.000 3.037 331 T HA 0.437 4.789 4.350 0.003 0.000 0.252 331 T C 1.096 175.810 174.700 0.023 0.000 1.073 331 T CA 0.345 62.437 62.100 -0.013 0.000 1.091 331 T CB -0.101 68.782 68.868 0.026 0.000 0.935 331 T HN 0.538 nan 8.240 nan 0.000 0.488 332 G N 1.312 110.129 108.800 0.028 0.000 2.796 332 G HA2 -0.169 3.793 3.960 0.003 0.000 0.226 332 G HA3 -0.169 3.793 3.960 0.003 0.000 0.226 332 G C -0.806 174.135 174.900 0.069 0.000 1.381 332 G CA -0.248 44.896 45.100 0.074 0.000 0.867 332 G HN 0.832 nan 8.290 nan 0.000 0.552 333 H N 0.685 119.728 119.070 -0.045 0.000 2.641 333 H HA 0.602 5.160 4.556 0.003 0.000 0.295 333 H C 1.539 176.753 175.328 -0.189 0.000 1.070 333 H CA -0.080 55.831 56.048 -0.228 0.000 1.257 333 H CB 0.682 30.079 29.762 -0.607 0.000 1.393 333 H HN 0.826 nan 8.280 nan 0.000 0.464 334 S N 4.674 120.433 115.700 0.098 0.000 2.634 334 S HA 0.139 4.611 4.470 0.003 0.000 0.221 334 S C 1.310 175.856 174.600 -0.090 0.000 0.952 334 S CA 0.068 58.255 58.200 -0.022 0.000 0.930 334 S CB -0.432 62.760 63.200 -0.012 0.000 0.780 334 S HN 0.732 nan 8.310 nan 0.000 0.498 335 L N -0.295 120.788 121.223 -0.233 0.000 4.565 335 L HA -0.338 4.004 4.340 0.003 0.000 0.053 335 L C 2.215 179.038 176.870 -0.078 0.000 3.654 335 L CA 1.535 56.153 54.840 -0.371 0.000 1.224 335 L CB -2.057 39.769 42.059 -0.388 0.000 3.186 335 L HN 0.452 nan 8.230 nan 0.000 0.916 336 G N -1.262 107.514 108.800 -0.039 0.000 2.448 336 G HA2 0.140 4.101 3.960 0.003 0.000 0.218 336 G HA3 0.140 4.101 3.960 0.003 0.000 0.218 336 G C 1.283 176.185 174.900 0.004 0.000 1.135 336 G CA 1.083 46.188 45.100 0.009 0.000 0.784 336 G HN 0.808 nan 8.290 nan 0.000 0.543 337 A N 0.571 123.387 122.820 -0.005 0.000 2.208 337 A HA 0.600 4.922 4.320 0.003 0.000 0.209 337 A C 2.528 180.079 177.584 -0.054 0.000 1.161 337 A CA 1.346 53.369 52.037 -0.024 0.000 0.782 337 A CB -0.263 18.728 19.000 -0.016 0.000 0.816 337 A HN 0.505 nan 8.150 nan 0.000 0.477 338 A N 0.046 122.849 122.820 -0.029 0.000 1.877 338 A HA 0.116 4.438 4.320 0.003 0.000 0.216 338 A C 2.360 179.882 177.584 -0.103 0.000 1.186 338 A CA 1.822 53.836 52.037 -0.039 0.000 0.620 338 A CB -1.319 17.706 19.000 0.043 0.000 0.822 338 A HN 0.665 nan 8.150 nan 0.000 0.443 339 G N -0.877 107.866 108.800 -0.094 0.000 2.446 339 G HA2 -0.163 3.799 3.960 0.003 0.000 0.217 339 G HA3 -0.163 3.799 3.960 0.003 0.000 0.217 339 G C 1.654 176.460 174.900 -0.156 0.000 1.168 339 G CA 1.347 46.370 45.100 -0.128 0.000 0.771 339 G HN 0.555 nan 8.290 nan 0.000 0.551 340 V N 0.085 119.910 119.914 -0.148 0.000 2.379 340 V HA -0.113 4.009 4.120 0.003 0.000 0.245 340 V C 2.760 178.697 176.094 -0.261 0.000 1.044 340 V CA 2.445 64.643 62.300 -0.171 0.000 1.036 340 V CB -0.249 31.497 31.823 -0.128 0.000 0.664 340 V HN 0.502 nan 8.190 nan 0.000 0.453 341 Q N -0.395 119.216 119.800 -0.314 0.000 2.084 341 Q HA -0.257 4.085 4.340 0.003 0.000 0.202 341 Q C 2.158 177.547 176.000 -1.018 0.000 0.978 341 Q CA 2.246 57.702 55.803 -0.579 0.000 0.844 341 Q CB -0.147 28.319 28.738 -0.453 0.000 0.898 341 Q HN 0.725 nan 8.270 nan 0.000 0.426 342 E N 0.300 120.132 120.200 -0.613 0.000 2.152 342 E HA -0.095 4.257 4.350 0.003 0.000 0.192 342 E C 1.930 178.402 176.600 -0.212 0.000 0.983 342 E CA 0.608 56.783 56.400 -0.375 0.000 0.818 342 E CB -0.040 29.594 29.700 -0.109 0.000 0.758 342 E HN 0.323 nan 8.360 nan 0.000 0.467 343 A N 1.317 124.008 122.820 -0.215 0.000 1.908 343 A HA -0.193 4.128 4.320 0.003 0.000 0.218 343 A C 2.162 179.652 177.584 -0.157 0.000 1.181 343 A CA 1.130 53.078 52.037 -0.148 0.000 0.627 343 A CB -0.559 18.352 19.000 -0.148 0.000 0.818 343 A HN 0.144 nan 8.150 nan 0.000 0.445 344 I N -1.534 118.886 120.570 -0.250 0.000 2.226 344 I HA -0.263 3.909 4.170 0.003 0.000 0.245 344 I C 2.356 178.438 176.117 -0.058 0.000 1.100 344 I CA 1.224 62.399 61.300 -0.208 0.000 1.374 344 I CB -0.425 37.427 38.000 -0.246 0.000 1.057 344 I HN 0.392 nan 8.210 nan 0.000 0.413 345 Y N 0.797 121.075 120.300 -0.036 0.000 2.165 345 Y HA -0.223 4.329 4.550 0.003 0.000 0.286 345 Y C 2.943 178.815 175.900 -0.046 0.000 1.155 345 Y CA 0.943 59.031 58.100 -0.021 0.000 1.164 345 Y CB -1.484 36.971 38.460 -0.008 0.000 0.978 345 Y HN 0.111 nan 8.280 nan 0.000 0.513 346 S N -0.090 115.690 115.700 0.133 0.000 2.368 346 S HA -0.140 4.331 4.470 0.003 0.000 0.225 346 S C 2.054 176.670 174.600 0.026 0.000 1.030 346 S CA 1.075 59.333 58.200 0.096 0.000 0.999 346 S CB -0.555 62.722 63.200 0.128 0.000 0.844 346 S HN 0.178 nan 8.310 nan 0.000 0.459 347 L N 1.508 122.737 121.223 0.009 0.000 2.046 347 L HA 0.016 4.358 4.340 0.003 0.000 0.208 347 L C 2.110 179.034 176.870 0.090 0.000 1.077 347 L CA 1.445 56.290 54.840 0.009 0.000 0.747 347 L CB -1.220 40.769 42.059 -0.117 0.000 0.896 347 L HN 0.317 nan 8.230 nan 0.000 0.432 348 L N -1.962 119.330 121.223 0.116 0.000 2.093 348 L HA -0.229 4.112 4.340 0.003 0.000 0.208 348 L C 2.524 179.538 176.870 0.240 0.000 1.085 348 L CA 1.066 56.076 54.840 0.283 0.000 0.755 348 L CB -0.318 41.909 42.059 0.279 0.000 0.904 348 L HN 0.272 nan 8.230 nan 0.000 0.435 349 M N -0.891 118.638 119.600 -0.119 0.000 2.117 349 M HA -0.250 4.232 4.480 0.003 0.000 0.262 349 M C 2.324 178.500 176.300 -0.207 0.000 1.065 349 M CA 1.650 56.618 55.300 -0.553 0.000 1.114 349 M CB -0.245 31.866 32.600 -0.816 0.000 1.361 349 M HN 0.271 nan 8.290 nan 0.000 0.408 350 L N -0.018 121.164 121.223 -0.069 0.000 2.017 350 L HA -0.223 4.119 4.340 0.003 0.000 0.208 350 L C 2.568 179.458 176.870 0.034 0.000 1.073 350 L CA 1.578 56.415 54.840 -0.004 0.000 0.745 350 L CB -0.453 41.625 42.059 0.031 0.000 0.894 350 L HN 0.317 nan 8.230 nan 0.000 0.432 351 E N -0.534 119.715 120.200 0.082 0.000 2.051 351 E HA -0.208 4.144 4.350 0.003 0.000 0.192 351 E C 1.836 178.355 176.600 -0.135 0.000 0.991 351 E CA 1.230 57.618 56.400 -0.020 0.000 0.799 351 E CB -0.111 29.576 29.700 -0.022 0.000 0.748 351 E HN 0.627 nan 8.360 nan 0.000 0.449 352 H N -1.103 118.075 119.070 0.181 0.000 2.551 352 H HA 0.199 4.757 4.556 0.003 0.000 0.271 352 H C 0.553 176.023 175.328 0.236 0.000 0.984 352 H CA 0.626 56.803 56.048 0.215 0.000 1.164 352 H CB 0.746 30.680 29.762 0.286 0.000 1.437 352 H HN 0.195 nan 8.280 nan 0.000 0.550 353 G N 1.985 110.926 108.800 0.235 0.000 2.370 353 G HA2 -0.238 3.723 3.960 0.003 0.000 0.295 353 G HA3 -0.238 3.723 3.960 0.003 0.000 0.295 353 G C -0.262 174.776 174.900 0.231 0.000 1.045 353 G CA 0.643 45.831 45.100 0.147 0.000 1.199 353 G HN 0.516 nan 8.290 nan 0.000 0.513 354 F N -1.596 118.340 119.950 -0.023 0.000 2.713 354 F HA 0.816 5.345 4.527 0.003 0.000 0.311 354 F C -0.914 174.796 175.800 -0.150 0.000 1.141 354 F CA -2.219 55.743 58.000 -0.062 0.000 0.939 354 F CB 1.151 40.126 39.000 -0.043 0.000 1.325 354 F HN 0.075 nan 8.300 nan 0.000 0.453 355 I N 2.759 123.215 120.570 -0.191 0.000 2.389 355 I HA 0.614 4.786 4.170 0.003 0.000 0.288 355 I C 0.103 176.154 176.117 -0.110 0.000 0.999 355 I CA -1.060 59.988 61.300 -0.419 0.000 1.129 355 I CB 1.680 39.518 38.000 -0.269 0.000 1.288 355 I HN 0.956 nan 8.210 nan 0.000 0.444 356 A N 9.078 131.758 122.820 -0.234 0.000 2.462 356 A HA 0.486 4.808 4.320 0.003 0.000 0.243 356 A C -2.346 175.256 177.584 0.032 0.000 1.076 356 A CA -0.969 51.100 52.037 0.053 0.000 0.773 356 A CB -0.399 18.603 19.000 0.003 0.000 1.010 356 A HN 0.408 nan 8.150 nan 0.000 0.493 357 P HA 0.158 nan 4.420 nan 0.000 0.277 357 P C -0.343 176.990 177.300 0.055 0.000 1.240 357 P CA -0.306 62.824 63.100 0.051 0.000 0.798 357 P CB 1.080 32.802 31.700 0.037 0.000 0.979 358 S N 1.827 117.572 115.700 0.076 0.000 2.464 358 S HA 0.376 4.848 4.470 0.003 0.000 0.313 358 S C 0.592 175.229 174.600 0.062 0.000 1.078 358 S CA -0.747 57.508 58.200 0.091 0.000 1.096 358 S CB -1.415 61.887 63.200 0.169 0.000 1.032 358 S HN 0.322 nan 8.310 nan 0.000 0.498 359 I N 1.777 122.363 120.570 0.027 0.000 3.156 359 I HA 0.489 4.661 4.170 0.003 0.000 0.306 359 I C 0.399 176.517 176.117 0.002 0.000 1.048 359 I CA -0.588 60.718 61.300 0.011 0.000 1.207 359 I CB 0.336 38.333 38.000 -0.006 0.000 1.456 359 I HN 0.483 nan 8.210 nan 0.000 0.616 360 N N 1.084 119.781 118.700 -0.004 0.000 2.741 360 N HA -0.132 4.609 4.740 0.003 0.000 0.251 360 N C -0.518 174.992 175.510 -0.001 0.000 1.112 360 N CA 0.681 53.719 53.050 -0.020 0.000 0.750 360 N CB -1.199 37.249 38.487 -0.065 0.000 1.119 360 N HN 0.508 nan 8.380 nan 0.000 0.561 361 I N 1.374 121.961 120.570 0.028 0.000 2.227 361 I HA 0.075 4.247 4.170 0.003 0.000 0.297 361 I C 1.560 177.704 176.117 0.046 0.000 1.173 361 I CA 0.094 61.423 61.300 0.048 0.000 1.356 361 I CB -0.177 37.866 38.000 0.073 0.000 1.485 361 I HN 0.082 nan 8.210 nan 0.000 0.604 362 E N 3.242 123.474 120.200 0.053 0.000 2.158 362 E HA -0.045 4.306 4.350 0.003 0.000 0.191 362 E C 0.612 177.255 176.600 0.071 0.000 0.982 362 E CA 0.753 57.192 56.400 0.066 0.000 0.823 362 E CB 0.506 30.257 29.700 0.085 0.000 0.766 362 E HN 0.542 nan 8.360 nan 0.000 0.468 363 E N 0.969 121.212 120.200 0.071 0.000 2.281 363 E HA 0.151 4.503 4.350 0.003 0.000 0.266 363 E C -1.330 175.278 176.600 0.014 0.000 0.893 363 E CA -0.359 56.067 56.400 0.043 0.000 0.798 363 E CB 1.164 30.895 29.700 0.050 0.000 1.245 363 E HN -0.017 nan 8.360 nan 0.000 0.410 364 L N 4.252 125.486 121.223 0.019 0.000 2.410 364 L HA 0.181 4.522 4.340 0.003 0.000 0.273 364 L C 0.190 177.065 176.870 0.008 0.000 1.152 364 L CA 0.289 55.144 54.840 0.024 0.000 0.855 364 L CB 0.909 42.977 42.059 0.014 0.000 1.129 364 L HN 0.779 nan 8.230 nan 0.000 0.463 365 D N 3.529 123.945 120.400 0.027 0.000 2.455 365 D HA -0.091 4.550 4.640 0.003 0.000 0.241 365 D C 1.125 177.430 176.300 0.009 0.000 1.138 365 D CA 0.169 54.179 54.000 0.017 0.000 0.877 365 D CB 1.111 41.947 40.800 0.059 0.000 1.187 365 D HN 0.723 nan 8.370 nan 0.000 0.451 366 E N 2.432 122.633 120.200 0.003 0.000 2.130 366 E HA -0.283 4.069 4.350 0.003 0.000 0.196 366 E C 1.061 177.664 176.600 0.004 0.000 0.998 366 E CA 1.213 57.614 56.400 0.003 0.000 0.806 366 E CB -0.182 29.520 29.700 0.004 0.000 0.738 366 E HN 0.567 nan 8.360 nan 0.000 0.459 367 Q N -0.018 119.790 119.800 0.014 0.000 2.466 367 Q HA 0.145 4.487 4.340 0.003 0.000 0.210 367 Q C 1.251 177.252 176.000 0.002 0.000 0.961 367 Q CA 0.569 56.382 55.803 0.016 0.000 0.953 367 Q CB 0.448 29.207 28.738 0.034 0.000 1.011 367 Q HN 0.455 nan 8.270 nan 0.000 0.516 368 A N 0.383 123.192 122.820 -0.018 0.000 2.390 368 A HA 0.451 4.773 4.320 0.003 0.000 0.232 368 A C 0.846 178.383 177.584 -0.078 0.000 1.233 368 A CA -0.134 51.853 52.037 -0.082 0.000 0.907 368 A CB 0.322 19.247 19.000 -0.125 0.000 0.967 368 A HN 0.258 nan 8.150 nan 0.000 0.512 369 A N -0.724 122.072 122.820 -0.041 0.000 2.462 369 A HA 0.466 4.788 4.320 0.003 0.000 0.243 369 A C 1.518 179.081 177.584 -0.034 0.000 1.076 369 A CA 0.564 52.581 52.037 -0.033 0.000 0.773 369 A CB -0.498 18.493 19.000 -0.016 0.000 1.010 369 A HN 1.903 nan 8.150 nan 0.000 0.493 370 G N 0.391 109.171 108.800 -0.033 0.000 2.136 370 G HA2 -0.177 3.785 3.960 0.003 0.000 0.242 370 G HA3 -0.177 3.785 3.960 0.003 0.000 0.242 370 G C -0.153 174.723 174.900 -0.040 0.000 0.989 370 G CA 0.514 45.597 45.100 -0.028 0.000 0.682 370 G HN 0.839 nan 8.290 nan 0.000 0.522 371 L N -0.296 120.889 121.223 -0.062 0.000 2.354 371 L HA 0.430 4.772 4.340 0.003 0.000 0.269 371 L C 0.634 177.453 176.870 -0.085 0.000 1.005 371 L CA -0.895 53.895 54.840 -0.082 0.000 0.819 371 L CB 1.885 43.872 42.059 -0.120 0.000 1.311 371 L HN 0.195 nan 8.230 nan 0.000 0.423 372 N N 3.133 121.786 118.700 -0.079 0.000 2.895 372 N HA 0.113 4.855 4.740 0.003 0.000 0.277 372 N C -0.678 174.792 175.510 -0.066 0.000 1.185 372 N CA -0.588 52.426 53.050 -0.059 0.000 1.106 372 N CB 0.306 38.767 38.487 -0.043 0.000 1.422 372 N HN 0.358 nan 8.380 nan 0.000 0.521 373 I N 3.709 124.228 120.570 -0.085 0.000 2.347 373 I HA 0.057 4.229 4.170 0.003 0.000 0.294 373 I C 0.425 176.539 176.117 -0.004 0.000 1.090 373 I CA -0.325 60.928 61.300 -0.078 0.000 1.314 373 I CB 0.381 38.295 38.000 -0.143 0.000 1.423 373 I HN 0.080 nan 8.210 nan 0.000 0.503 374 V N 7.433 127.368 119.914 0.035 0.000 2.479 374 V HA 0.061 4.183 4.120 0.003 0.000 0.281 374 V C 1.468 177.595 176.094 0.055 0.000 1.031 374 V CA 0.284 62.613 62.300 0.048 0.000 1.038 374 V CB 0.703 32.567 31.823 0.068 0.000 0.981 374 V HN 0.905 nan 8.190 nan 0.000 0.478 375 T N 0.875 115.453 114.554 0.040 0.000 3.044 375 T HA 0.328 4.679 4.350 0.003 0.000 0.260 375 T C 0.232 174.951 174.700 0.032 0.000 1.019 375 T CA -0.279 61.845 62.100 0.040 0.000 0.921 375 T CB 0.261 69.150 68.868 0.034 0.000 1.053 375 T HN 0.600 nan 8.240 nan 0.000 0.533 376 E N 1.438 121.656 120.200 0.030 0.000 2.288 376 E HA 0.506 4.857 4.350 0.003 0.000 0.268 376 E C -0.920 175.702 176.600 0.037 0.000 0.885 376 E CA -0.701 55.715 56.400 0.026 0.000 0.767 376 E CB 1.433 31.144 29.700 0.018 0.000 1.220 376 E HN 0.005 nan 8.360 nan 0.000 0.427 377 T N 1.938 116.515 114.554 0.039 0.000 2.866 377 T HA 0.175 4.527 4.350 0.003 0.000 0.293 377 T C 0.012 174.750 174.700 0.064 0.000 1.005 377 T CA 0.404 62.547 62.100 0.071 0.000 1.162 377 T CB -0.027 68.859 68.868 0.030 0.000 0.968 377 T HN 0.465 nan 8.240 nan 0.000 0.530 378 T N 2.657 117.268 114.554 0.094 0.000 2.937 378 T HA 0.283 4.635 4.350 0.003 0.000 0.297 378 T C -0.966 173.795 174.700 0.102 0.000 0.991 378 T CA -1.132 61.009 62.100 0.068 0.000 0.990 378 T CB 0.880 69.771 68.868 0.038 0.000 0.991 378 T HN 0.383 nan 8.240 nan 0.000 0.440 379 D N 3.597 124.049 120.400 0.087 0.000 2.390 379 D HA 0.367 5.009 4.640 0.003 0.000 0.249 379 D C 0.298 176.637 176.300 0.065 0.000 1.144 379 D CA 0.285 54.346 54.000 0.102 0.000 0.880 379 D CB 0.839 41.678 40.800 0.066 0.000 1.182 379 D HN 0.611 nan 8.370 nan 0.000 0.451 380 R N 1.295 121.833 120.500 0.063 0.000 2.633 380 R HA 0.081 4.423 4.340 0.003 0.000 0.255 380 R C -1.253 175.061 176.300 0.024 0.000 1.106 380 R CA -0.604 55.514 56.100 0.029 0.000 0.959 380 R CB 1.450 31.756 30.300 0.009 0.000 1.259 380 R HN 0.361 nan 8.270 nan 0.000 0.453 381 E N 4.956 125.168 120.200 0.019 0.000 2.265 381 E HA 0.180 4.532 4.350 0.003 0.000 0.272 381 E C -0.834 175.769 176.600 0.005 0.000 1.067 381 E CA -0.110 56.298 56.400 0.014 0.000 0.900 381 E CB 0.583 30.291 29.700 0.013 0.000 1.017 381 E HN 0.345 nan 8.360 nan 0.000 0.431 382 L N 3.451 124.674 121.223 -0.001 0.000 2.330 382 L HA 0.402 4.743 4.340 0.003 0.000 0.271 382 L C 0.757 177.630 176.870 0.006 0.000 1.013 382 L CA -0.645 54.195 54.840 0.000 0.000 0.816 382 L CB 1.971 44.021 42.059 -0.014 0.000 1.287 382 L HN 0.581 nan 8.230 nan 0.000 0.435 383 T N -1.814 112.748 114.554 0.013 0.000 3.075 383 T HA 0.100 4.452 4.350 0.003 0.000 0.251 383 T C 0.286 174.998 174.700 0.020 0.000 0.979 383 T CA 0.271 62.379 62.100 0.012 0.000 1.033 383 T CB 0.675 69.549 68.868 0.010 0.000 1.104 383 T HN 0.588 nan 8.240 nan 0.000 0.473 384 T N 3.116 117.686 114.554 0.027 0.000 2.841 384 T HA 0.688 5.039 4.350 0.003 0.000 0.285 384 T C -0.679 174.050 174.700 0.048 0.000 0.991 384 T CA -0.721 61.400 62.100 0.035 0.000 0.966 384 T CB 2.050 70.939 68.868 0.035 0.000 0.962 384 T HN 0.253 nan 8.240 nan 0.000 0.438 385 V N 1.090 121.037 119.914 0.056 0.000 2.864 385 V HA 0.854 4.975 4.120 0.003 0.000 0.314 385 V C -0.616 175.500 176.094 0.037 0.000 1.073 385 V CA -1.224 61.120 62.300 0.074 0.000 0.956 385 V CB 2.117 34.026 31.823 0.143 0.000 1.023 385 V HN 0.978 nan 8.190 nan 0.000 0.435 386 M N 2.974 122.567 119.600 -0.011 0.000 2.464 386 M HA 0.725 5.207 4.480 0.003 0.000 0.308 386 M C -0.974 175.283 176.300 -0.072 0.000 1.127 386 M CA -0.266 55.025 55.300 -0.015 0.000 0.913 386 M CB 2.171 34.789 32.600 0.029 0.000 1.689 386 M HN 0.941 nan 8.290 nan 0.000 0.445 387 S N 3.356 119.022 115.700 -0.056 0.000 2.647 387 S HA 0.556 5.028 4.470 0.003 0.000 0.300 387 S C -1.361 173.154 174.600 -0.141 0.000 1.129 387 S CA -0.781 57.362 58.200 -0.094 0.000 1.029 387 S CB 0.888 64.044 63.200 -0.073 0.000 1.007 387 S HN 0.831 nan 8.310 nan 0.000 0.484 388 N N 2.245 120.816 118.700 -0.215 0.000 2.430 388 N HA 0.503 5.245 4.740 0.003 0.000 0.292 388 N C -1.264 173.876 175.510 -0.616 0.000 1.051 388 N CA -0.298 52.475 53.050 -0.463 0.000 0.917 388 N CB 1.811 39.987 38.487 -0.517 0.000 1.164 388 N HN 0.448 nan 8.380 nan 0.000 0.484 389 S N 1.873 117.078 115.700 -0.824 0.000 2.779 389 S HA 0.520 4.992 4.470 0.003 0.000 0.293 389 S C -1.237 172.862 174.600 -0.835 0.000 1.150 389 S CA -0.605 57.178 58.200 -0.694 0.000 1.057 389 S CB 0.251 63.238 63.200 -0.355 0.000 1.021 389 S HN 0.276 nan 8.310 nan 0.000 0.485 390 F N 1.414 120.898 119.950 -0.777 0.000 2.467 390 F HA 0.761 5.289 4.527 0.003 0.000 0.336 390 F C 0.793 176.306 175.800 -0.479 0.000 1.123 390 F CA -0.937 56.742 58.000 -0.535 0.000 0.964 390 F CB 1.605 40.350 39.000 -0.426 0.000 1.136 390 F HN 0.606 nan 8.300 nan 0.000 0.447 391 G N 1.435 110.252 108.800 0.029 0.000 2.511 391 G HA2 0.584 4.545 3.960 0.003 0.000 0.318 391 G HA3 0.584 4.545 3.960 0.003 0.000 0.318 391 G C -1.128 173.902 174.900 0.217 0.000 1.210 391 G CA -0.669 44.469 45.100 0.063 0.000 0.969 391 G HN 0.219 nan 8.290 nan 0.000 0.484 392 F N 0.257 120.313 119.950 0.177 0.000 2.628 392 F HA 0.357 4.885 4.527 0.003 0.000 0.362 392 F C 1.694 177.563 175.800 0.115 0.000 1.148 392 F CA 0.993 59.086 58.000 0.155 0.000 1.352 392 F CB 0.711 39.817 39.000 0.176 0.000 1.081 392 F HN 0.968 nan 8.300 nan 0.000 0.605 393 G N 0.639 109.608 108.800 0.283 0.000 2.175 393 G HA2 0.056 4.018 3.960 0.003 0.000 0.244 393 G HA3 0.056 4.018 3.960 0.003 0.000 0.244 393 G C 0.871 175.847 174.900 0.128 0.000 0.982 393 G CA 0.307 45.503 45.100 0.160 0.000 0.641 393 G HN 1.939 nan 8.290 nan 0.000 0.527 394 G N -1.239 107.650 108.800 0.147 0.000 2.198 394 G HA2 0.106 4.068 3.960 0.003 0.000 0.257 394 G HA3 0.106 4.068 3.960 0.003 0.000 0.257 394 G C 0.305 175.265 174.900 0.100 0.000 1.042 394 G CA 1.332 46.490 45.100 0.098 0.000 0.791 394 G HN 1.974 nan 8.290 nan 0.000 0.502 395 T N 0.459 115.101 114.554 0.148 0.000 2.758 395 T HA 0.589 4.941 4.350 0.003 0.000 0.285 395 T C -0.139 174.705 174.700 0.240 0.000 0.981 395 T CA -0.613 61.600 62.100 0.188 0.000 0.965 395 T CB 0.366 69.360 68.868 0.210 0.000 0.927 395 T HN 0.301 nan 8.240 nan 0.000 0.448 396 N N 3.004 121.862 118.700 0.264 0.000 2.269 396 N HA 0.717 5.458 4.740 0.003 0.000 0.304 396 N C -1.198 174.423 175.510 0.185 0.000 1.072 396 N CA -0.605 52.632 53.050 0.312 0.000 0.802 396 N CB 2.116 40.785 38.487 0.303 0.000 1.348 396 N HN 0.741 nan 8.380 nan 0.000 0.484 397 A N 0.743 123.537 122.820 -0.044 0.000 2.414 397 A HA 0.799 5.121 4.320 0.003 0.000 0.306 397 A C -0.772 176.744 177.584 -0.113 0.000 1.054 397 A CA -0.493 51.449 52.037 -0.158 0.000 0.724 397 A CB 1.290 19.967 19.000 -0.537 0.000 1.267 397 A HN 0.466 nan 8.150 nan 0.000 0.418 398 T N 2.155 116.707 114.554 -0.003 0.000 2.916 398 T HA 0.601 4.953 4.350 0.003 0.000 0.298 398 T C -0.851 173.900 174.700 0.084 0.000 1.031 398 T CA -0.253 61.848 62.100 0.000 0.000 0.993 398 T CB 0.949 69.841 68.868 0.040 0.000 1.045 398 T HN 0.496 nan 8.240 nan 0.000 0.454 399 L N 2.624 123.871 121.223 0.039 0.000 2.346 399 L HA 0.786 5.128 4.340 0.003 0.000 0.276 399 L C -0.789 176.105 176.870 0.041 0.000 1.006 399 L CA -1.163 53.713 54.840 0.060 0.000 0.817 399 L CB 2.003 44.064 42.059 0.003 0.000 1.272 399 L HN 0.341 nan 8.230 nan 0.000 0.421 400 V N 3.753 123.701 119.914 0.058 0.000 2.487 400 V HA 0.538 4.660 4.120 0.003 0.000 0.298 400 V C -0.176 175.941 176.094 0.037 0.000 1.028 400 V CA -0.380 61.950 62.300 0.050 0.000 0.860 400 V CB 1.866 33.727 31.823 0.064 0.000 0.991 400 V HN 0.718 nan 8.190 nan 0.000 0.427 401 M N 4.937 124.555 119.600 0.030 0.000 2.326 401 M HA 0.645 5.127 4.480 0.003 0.000 0.306 401 M C -0.614 175.702 176.300 0.027 0.000 1.054 401 M CA -0.372 54.941 55.300 0.022 0.000 0.922 401 M CB 2.645 35.253 32.600 0.014 0.000 1.632 401 M HN 0.586 nan 8.290 nan 0.000 0.436 402 R N 1.589 122.101 120.500 0.021 0.000 2.686 402 R HA 0.489 4.831 4.340 0.003 0.000 0.283 402 R C -1.066 175.239 176.300 0.008 0.000 0.978 402 R CA -0.799 55.311 56.100 0.017 0.000 0.897 402 R CB 1.957 32.267 30.300 0.016 0.000 1.192 402 R HN 0.615 nan 8.270 nan 0.000 0.457 403 K N 2.732 123.135 120.400 0.005 0.000 2.469 403 K HA 0.042 4.364 4.320 0.003 0.000 0.274 403 K C 0.181 176.771 176.600 -0.015 0.000 0.983 403 K CA 0.139 56.421 56.287 -0.009 0.000 0.974 403 K CB 0.511 33.005 32.500 -0.011 0.000 0.913 403 K HN 0.416 nan 8.250 nan 0.000 0.493 404 L N 0.000 121.205 121.223 -0.029 0.000 2.949 404 L HA 0.000 4.342 4.340 0.003 0.000 0.249 404 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 404 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502