REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fj4_1_B 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 0.004 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 R N 0.563 121.064 120.500 0.001 0.000 2.407 3 R HA 0.759 5.124 4.340 0.041 0.000 0.303 3 R C -1.092 175.200 176.300 -0.012 0.000 0.981 3 R CA -0.268 55.831 56.100 -0.002 0.000 0.905 3 R CB 1.913 32.213 30.300 -0.001 0.000 1.099 3 R HN 0.241 nan 8.270 nan 0.000 0.459 4 A N 2.796 125.606 122.820 -0.017 0.000 2.331 4 A HA 0.646 4.990 4.320 0.041 0.000 0.320 4 A C -0.481 177.083 177.584 -0.033 0.000 1.138 4 A CA -0.657 51.359 52.037 -0.035 0.000 0.790 4 A CB 1.119 20.090 19.000 -0.048 0.000 1.206 4 A HN 0.524 nan 8.150 nan 0.000 0.470 5 V N -0.059 119.832 119.914 -0.038 0.000 3.102 5 V HA 0.712 4.856 4.120 0.041 0.000 0.312 5 V C -0.745 175.331 176.094 -0.030 0.000 1.135 5 V CA -1.086 61.197 62.300 -0.029 0.000 1.022 5 V CB 1.815 33.622 31.823 -0.027 0.000 1.056 5 V HN 0.610 nan 8.190 nan 0.000 0.436 6 I N 3.036 123.606 120.570 0.000 0.000 2.312 6 I HA 0.405 4.600 4.170 0.041 0.000 0.290 6 I C 1.113 177.316 176.117 0.144 0.000 1.008 6 I CA 0.172 61.488 61.300 0.027 0.000 1.226 6 I CB 0.949 38.951 38.000 0.004 0.000 1.371 6 I HN 1.031 nan 8.210 nan 0.000 0.468 7 T N 1.314 115.936 114.554 0.113 0.000 3.129 7 T HA 0.552 4.926 4.350 0.041 0.000 0.267 7 T C 0.490 175.352 174.700 0.269 0.000 1.018 7 T CA -0.399 61.800 62.100 0.165 0.000 0.903 7 T CB 0.250 69.151 68.868 0.054 0.000 1.067 7 T HN 0.795 nan 8.240 nan 0.000 0.549 8 G N 1.333 110.299 108.800 0.277 0.000 2.473 8 G HA2 0.515 4.499 3.960 0.041 0.000 0.298 8 G HA3 0.515 4.499 3.960 0.041 0.000 0.298 8 G C -2.029 172.885 174.900 0.024 0.000 1.575 8 G CA -0.929 44.311 45.100 0.233 0.000 0.846 8 G HN 0.681 nan 8.290 nan 0.000 0.585 9 L N -1.067 120.140 121.223 -0.026 0.000 2.465 9 L HA 1.062 5.427 4.340 0.041 0.000 0.257 9 L C 0.003 176.832 176.870 -0.068 0.000 0.988 9 L CA -0.828 53.939 54.840 -0.123 0.000 0.827 9 L CB 1.894 43.778 42.059 -0.291 0.000 1.397 9 L HN 1.294 nan 8.230 nan 0.000 0.410 10 G N 0.850 109.603 108.800 -0.079 0.000 2.706 10 G HA2 0.783 4.768 3.960 0.041 0.000 0.297 10 G HA3 0.783 4.768 3.960 0.041 0.000 0.297 10 G C -2.012 172.853 174.900 -0.058 0.000 1.403 10 G CA -0.681 44.385 45.100 -0.056 0.000 0.954 10 G HN 0.996 nan 8.290 nan 0.000 0.500 11 I N 0.893 121.443 120.570 -0.033 0.000 2.743 11 I HA 0.530 4.725 4.170 0.041 0.000 0.292 11 I C -1.550 174.555 176.117 -0.020 0.000 1.343 11 I CA -0.879 60.401 61.300 -0.035 0.000 1.038 11 I CB 2.249 40.228 38.000 -0.035 0.000 1.311 11 I HN 0.333 nan 8.210 nan 0.000 0.426 12 V N 6.752 126.639 119.914 -0.045 0.000 2.380 12 V HA 0.597 4.741 4.120 0.041 0.000 0.286 12 V C -0.185 175.814 176.094 -0.158 0.000 1.015 12 V CA -0.154 62.096 62.300 -0.084 0.000 0.834 12 V CB 1.270 33.045 31.823 -0.079 0.000 1.009 12 V HN 0.823 nan 8.190 nan 0.000 0.428 13 S N 2.442 118.078 115.700 -0.107 0.000 2.732 13 S HA 0.434 4.928 4.470 0.041 0.000 0.293 13 S C 1.134 175.679 174.600 -0.093 0.000 1.159 13 S CA 0.113 58.253 58.200 -0.100 0.000 0.847 13 S CB 1.722 64.939 63.200 0.029 0.000 1.169 13 S HN 0.870 nan 8.310 nan 0.000 0.501 14 S N 0.277 115.933 115.700 -0.075 0.000 2.469 14 S HA -0.064 4.430 4.470 0.041 0.000 0.238 14 S C 1.394 175.973 174.600 -0.034 0.000 0.998 14 S CA 1.053 59.217 58.200 -0.060 0.000 0.957 14 S CB -1.147 62.030 63.200 -0.039 0.000 0.764 14 S HN 1.054 nan 8.310 nan 0.000 0.514 15 I N -2.795 117.759 120.570 -0.027 0.000 4.009 15 I HA 0.678 4.873 4.170 0.041 0.000 0.331 15 I C 0.531 176.632 176.117 -0.027 0.000 1.462 15 I CA -0.461 60.816 61.300 -0.038 0.000 1.117 15 I CB 0.441 38.390 38.000 -0.085 0.000 1.091 15 I HN 0.274 nan 8.210 nan 0.000 0.410 16 G N 0.896 109.687 108.800 -0.015 0.000 2.429 16 G HA2 0.117 4.101 3.960 0.041 0.000 0.300 16 G HA3 0.117 4.101 3.960 0.041 0.000 0.300 16 G C -1.011 173.883 174.900 -0.009 0.000 1.598 16 G CA -0.584 44.512 45.100 -0.007 0.000 0.863 16 G HN -0.032 nan 8.290 nan 0.000 0.614 17 N N 0.161 118.857 118.700 -0.007 0.000 2.230 17 N HA 0.141 4.906 4.740 0.041 0.000 0.202 17 N C 0.260 175.774 175.510 0.007 0.000 1.119 17 N CA 0.309 53.356 53.050 -0.006 0.000 0.851 17 N CB 0.446 38.933 38.487 0.000 0.000 0.990 17 N HN 0.838 nan 8.380 nan 0.000 0.497 18 N N -1.754 116.952 118.700 0.011 0.000 3.185 18 N HA -0.053 4.712 4.740 0.041 0.000 0.238 18 N C 0.342 175.868 175.510 0.025 0.000 1.451 18 N CA -0.637 52.423 53.050 0.016 0.000 0.888 18 N CB 0.535 39.031 38.487 0.016 0.000 1.413 18 N HN -0.131 nan 8.380 nan 0.000 0.511 19 Q N -0.827 118.993 119.800 0.033 0.000 2.226 19 Q HA -0.175 4.189 4.340 0.041 0.000 0.204 19 Q C 0.590 176.613 176.000 0.038 0.000 0.975 19 Q CA 1.668 57.503 55.803 0.052 0.000 0.866 19 Q CB -0.125 28.654 28.738 0.069 0.000 0.915 19 Q HN 0.639 nan 8.270 nan 0.000 0.440 20 Q N 0.919 120.728 119.800 0.015 0.000 2.083 20 Q HA -0.083 4.281 4.340 0.041 0.000 0.198 20 Q C 1.648 177.628 176.000 -0.034 0.000 0.969 20 Q CA 1.933 57.725 55.803 -0.018 0.000 0.838 20 Q CB 0.194 28.922 28.738 -0.016 0.000 0.900 20 Q HN 0.602 nan 8.270 nan 0.000 0.436 21 E N -0.617 119.572 120.200 -0.018 0.000 2.107 21 E HA -0.104 4.271 4.350 0.041 0.000 0.191 21 E C 1.958 178.542 176.600 -0.027 0.000 0.982 21 E CA 1.078 57.463 56.400 -0.025 0.000 0.809 21 E CB 0.015 29.706 29.700 -0.015 0.000 0.756 21 E HN 0.092 nan 8.360 nan 0.000 0.459 22 V N 2.202 122.116 119.914 0.000 0.000 2.343 22 V HA -0.249 3.896 4.120 0.041 0.000 0.247 22 V C 2.331 178.419 176.094 -0.010 0.000 1.051 22 V CA 1.348 63.656 62.300 0.013 0.000 1.036 22 V CB -0.416 31.471 31.823 0.107 0.000 0.654 22 V HN 0.341 nan 8.190 nan 0.000 0.451 23 L N -0.000 121.219 121.223 -0.007 0.000 1.990 23 L HA -0.244 4.121 4.340 0.041 0.000 0.213 23 L C 2.596 179.381 176.870 -0.142 0.000 1.072 23 L CA 2.392 57.201 54.840 -0.052 0.000 0.755 23 L CB -0.710 41.259 42.059 -0.150 0.000 0.889 23 L HN 0.395 nan 8.230 nan 0.000 0.432 24 A N -0.678 122.061 122.820 -0.134 0.000 1.883 24 A HA -0.216 4.129 4.320 0.041 0.000 0.217 24 A C 2.347 179.857 177.584 -0.123 0.000 1.186 24 A CA 2.140 54.091 52.037 -0.143 0.000 0.624 24 A CB -0.785 18.153 19.000 -0.104 0.000 0.822 24 A HN 0.576 nan 8.150 nan 0.000 0.444 25 S N 0.147 115.792 115.700 -0.092 0.000 2.368 25 S HA -0.120 4.375 4.470 0.041 0.000 0.225 25 S C 1.835 176.380 174.600 -0.090 0.000 1.030 25 S CA 1.488 59.637 58.200 -0.085 0.000 0.999 25 S CB -0.535 62.616 63.200 -0.081 0.000 0.844 25 S HN 0.487 nan 8.310 nan 0.000 0.459 26 L N 1.121 122.294 121.223 -0.084 0.000 1.976 26 L HA -0.104 4.261 4.340 0.041 0.000 0.209 26 L C 2.850 179.722 176.870 0.003 0.000 1.071 26 L CA 1.333 56.164 54.840 -0.014 0.000 0.746 26 L CB -0.506 41.636 42.059 0.138 0.000 0.890 26 L HN 0.219 nan 8.230 nan 0.000 0.432 27 R N 0.228 120.618 120.500 -0.183 0.000 2.139 27 R HA -0.190 4.175 4.340 0.041 0.000 0.243 27 R C 1.867 178.078 176.300 -0.149 0.000 1.145 27 R CA 1.471 57.378 56.100 -0.322 0.000 0.976 27 R CB -0.287 29.698 30.300 -0.526 0.000 0.866 27 R HN 0.555 nan 8.270 nan 0.000 0.449 28 E N -0.945 119.187 120.200 -0.113 0.000 2.447 28 E HA 0.074 4.449 4.350 0.041 0.000 0.195 28 E C 0.724 177.297 176.600 -0.047 0.000 1.028 28 E CA 0.307 56.662 56.400 -0.075 0.000 0.876 28 E CB 0.504 30.160 29.700 -0.074 0.000 0.885 28 E HN 0.447 nan 8.360 nan 0.000 0.500 29 G N 2.647 111.423 108.800 -0.040 0.000 2.246 29 G HA2 -0.354 3.630 3.960 0.041 0.000 0.273 29 G HA3 -0.354 3.630 3.960 0.041 0.000 0.273 29 G C -0.015 174.865 174.900 -0.035 0.000 1.055 29 G CA 0.292 45.375 45.100 -0.028 0.000 0.851 29 G HN 0.155 nan 8.290 nan 0.000 0.500 30 R N 0.369 120.841 120.500 -0.046 0.000 2.347 30 R HA 0.454 4.819 4.340 0.041 0.000 0.304 30 R C 0.896 177.174 176.300 -0.038 0.000 1.072 30 R CA 0.334 56.411 56.100 -0.038 0.000 0.980 30 R CB 0.526 30.800 30.300 -0.042 0.000 0.986 30 R HN 0.250 nan 8.270 nan 0.000 0.448 31 S N 1.911 117.599 115.700 -0.021 0.000 2.549 31 S HA 0.199 4.694 4.470 0.041 0.000 0.279 31 S C 0.969 175.568 174.600 -0.001 0.000 1.321 31 S CA -0.284 57.909 58.200 -0.011 0.000 1.054 31 S CB 1.115 64.318 63.200 0.005 0.000 0.899 31 S HN 0.789 nan 8.310 nan 0.000 0.497 32 G N 4.341 113.141 108.800 0.001 0.000 3.337 32 G HA2 0.232 4.216 3.960 0.041 0.000 0.246 32 G HA3 0.232 4.216 3.960 0.041 0.000 0.246 32 G C 0.137 175.065 174.900 0.047 0.000 1.131 32 G CA -0.261 44.845 45.100 0.011 0.000 0.773 32 G HN 0.615 nan 8.290 nan 0.000 0.544 33 I N 2.535 123.143 120.570 0.064 0.000 2.428 33 I HA 0.386 4.580 4.170 0.041 0.000 0.289 33 I C 0.642 176.843 176.117 0.139 0.000 1.019 33 I CA -0.345 61.020 61.300 0.110 0.000 1.351 33 I CB 0.504 38.563 38.000 0.098 0.000 1.412 33 I HN 0.073 nan 8.210 nan 0.000 0.513 34 T N 2.544 117.219 114.554 0.201 0.000 2.865 34 T HA 0.554 4.929 4.350 0.041 0.000 0.294 34 T C -0.582 174.272 174.700 0.256 0.000 1.119 34 T CA -0.750 61.487 62.100 0.228 0.000 1.007 34 T CB 1.844 70.855 68.868 0.239 0.000 1.225 34 T HN 0.242 nan 8.240 nan 0.000 0.515 35 F N 1.458 121.473 119.950 0.108 0.000 2.399 35 F HA 0.595 5.150 4.527 0.046 0.000 0.342 35 F C 0.370 176.160 175.800 -0.016 0.000 1.106 35 F CA -0.211 57.820 58.000 0.051 0.000 1.196 35 F CB 1.052 40.074 39.000 0.037 0.000 1.163 35 F HN 0.674 nan 8.300 nan 0.000 0.547 36 S N 5.294 120.309 115.700 -1.140 0.000 2.474 36 S HA 0.189 4.683 4.470 0.041 0.000 0.321 36 S C 0.540 174.353 174.600 -1.313 0.000 1.080 36 S CA -0.694 56.779 58.200 -1.212 0.000 1.106 36 S CB 1.204 63.331 63.200 -1.788 0.000 0.984 36 S HN 0.887 nan 8.310 nan 0.000 0.464 37 Q N 2.965 122.336 119.800 -0.714 0.000 2.123 37 Q HA -0.101 4.264 4.340 0.041 0.000 0.199 37 Q C 1.802 177.569 176.000 -0.388 0.000 0.966 37 Q CA 1.548 57.136 55.803 -0.358 0.000 0.845 37 Q CB -0.180 28.546 28.738 -0.019 0.000 0.907 37 Q HN 0.978 nan 8.270 nan 0.000 0.439 38 E N 0.362 120.307 120.200 -0.425 0.000 2.033 38 E HA -0.207 4.168 4.350 0.041 0.000 0.199 38 E C 2.062 178.480 176.600 -0.304 0.000 1.011 38 E CA 1.424 57.660 56.400 -0.273 0.000 0.815 38 E CB -0.238 29.373 29.700 -0.149 0.000 0.755 38 E HN 0.303 nan 8.360 nan 0.000 0.451 39 L N 0.451 121.399 121.223 -0.459 0.000 2.083 39 L HA -0.185 4.180 4.340 0.041 0.000 0.209 39 L C 2.801 179.498 176.870 -0.288 0.000 1.083 39 L CA 1.682 56.350 54.840 -0.286 0.000 0.752 39 L CB -0.624 41.227 42.059 -0.347 0.000 0.899 39 L HN 0.192 nan 8.230 nan 0.000 0.433 40 K N 0.458 120.554 120.400 -0.507 0.000 2.025 40 K HA -0.176 4.168 4.320 0.041 0.000 0.207 40 K C 1.570 177.940 176.600 -0.382 0.000 1.049 40 K CA 1.753 57.624 56.287 -0.693 0.000 0.933 40 K CB -0.228 31.801 32.500 -0.784 0.000 0.714 40 K HN 0.084 nan 8.250 nan 0.000 0.438 41 D N 0.085 120.302 120.400 -0.305 0.000 2.263 41 D HA -0.110 4.555 4.640 0.041 0.000 0.208 41 D C 1.624 177.751 176.300 -0.288 0.000 0.971 41 D CA 1.407 55.262 54.000 -0.242 0.000 0.867 41 D CB -0.119 40.558 40.800 -0.205 0.000 0.929 41 D HN 0.438 nan 8.370 nan 0.000 0.492 42 S N -0.806 114.695 115.700 -0.332 0.000 2.561 42 S HA 0.160 4.654 4.470 0.041 0.000 0.225 42 S C 1.659 176.099 174.600 -0.267 0.000 0.977 42 S CA 1.029 58.965 58.200 -0.439 0.000 0.926 42 S CB 0.099 63.024 63.200 -0.458 0.000 0.769 42 S HN 0.300 nan 8.310 nan 0.000 0.533 43 G N 0.579 109.279 108.800 -0.167 0.000 2.157 43 G HA2 -0.226 3.759 3.960 0.041 0.000 0.239 43 G HA3 -0.226 3.759 3.960 0.041 0.000 0.239 43 G C -0.007 174.895 174.900 0.004 0.000 0.982 43 G CA 0.222 45.274 45.100 -0.080 0.000 0.650 43 G HN 0.519 nan 8.290 nan 0.000 0.527 44 M N -0.392 119.229 119.600 0.036 0.000 2.241 44 M HA 0.401 4.905 4.480 0.041 0.000 0.335 44 M C 1.818 178.224 176.300 0.177 0.000 1.122 44 M CA -0.237 55.123 55.300 0.100 0.000 1.164 44 M CB 0.646 33.312 32.600 0.110 0.000 1.459 44 M HN 0.125 nan 8.290 nan 0.000 0.461 45 R N -0.159 120.381 120.500 0.067 0.000 2.240 45 R HA 0.088 4.452 4.340 0.041 0.000 0.203 45 R C 0.314 176.445 176.300 -0.283 0.000 1.011 45 R CA 0.253 56.325 56.100 -0.046 0.000 1.007 45 R CB 0.245 30.518 30.300 -0.045 0.000 0.911 45 R HN 0.523 nan 8.270 nan 0.000 0.468 46 S N 0.250 115.867 115.700 -0.137 0.000 2.438 46 S HA 0.171 4.665 4.470 0.041 0.000 0.293 46 S C -0.193 174.374 174.600 -0.055 0.000 1.141 46 S CA -0.638 57.464 58.200 -0.163 0.000 1.080 46 S CB 0.377 63.533 63.200 -0.074 0.000 0.978 46 S HN 0.330 nan 8.310 nan 0.000 0.479 47 H N 2.660 121.660 119.070 -0.117 0.000 2.512 47 H HA 0.310 4.889 4.556 0.039 0.000 0.276 47 H C -0.072 175.041 175.328 -0.359 0.000 1.126 47 H CA -0.638 55.223 56.048 -0.313 0.000 1.060 47 H CB 0.446 30.050 29.762 -0.262 0.000 1.646 47 H HN 0.425 nan 8.280 nan 0.000 0.571 48 V N -2.091 117.780 119.914 -0.072 0.000 2.581 48 V HA 0.418 4.562 4.120 0.041 0.000 0.303 48 V C -0.811 175.355 176.094 0.121 0.000 1.041 48 V CA -0.907 61.406 62.300 0.023 0.000 0.907 48 V CB 1.993 33.878 31.823 0.104 0.000 0.994 48 V HN 0.185 nan 8.190 nan 0.000 0.442 49 W N 1.980 123.289 121.300 0.014 0.000 2.781 49 W HA 0.817 5.497 4.660 0.034 0.000 0.345 49 W C 0.468 177.008 176.519 0.036 0.000 1.085 49 W CA -1.039 56.319 57.345 0.022 0.000 1.198 49 W CB 2.555 32.021 29.460 0.011 0.000 1.423 49 W HN 0.923 nan 8.180 nan 0.000 0.532 50 G N 3.466 112.388 108.800 0.203 0.000 4.829 50 G HA2 0.113 4.097 3.960 0.041 0.000 0.320 50 G HA3 0.113 4.097 3.960 0.041 0.000 0.320 50 G C -0.326 174.505 174.900 -0.116 0.000 1.445 50 G CA -0.564 44.568 45.100 0.054 0.000 1.151 50 G HN 0.349 nan 8.290 nan 0.000 0.572 51 N N 0.002 118.609 118.700 -0.155 0.000 2.513 51 N HA 0.225 4.989 4.740 0.041 0.000 0.274 51 N C -0.418 174.967 175.510 -0.209 0.000 1.189 51 N CA -0.485 52.364 53.050 -0.334 0.000 0.975 51 N CB 2.020 40.281 38.487 -0.377 0.000 1.157 51 N HN -0.119 nan 8.380 nan 0.000 0.465 52 V N 1.577 121.336 119.914 -0.258 0.000 2.461 52 V HA 0.087 4.231 4.120 0.041 0.000 0.275 52 V C 0.608 176.641 176.094 -0.103 0.000 1.047 52 V CA -0.570 61.600 62.300 -0.217 0.000 0.955 52 V CB 0.671 32.262 31.823 -0.387 0.000 0.988 52 V HN 0.604 nan 8.190 nan 0.000 0.471 53 K N 6.101 126.468 120.400 -0.056 0.000 2.518 53 K HA 0.420 4.764 4.320 0.041 0.000 0.244 53 K C -0.928 175.676 176.600 0.005 0.000 1.232 53 K CA -0.342 55.940 56.287 -0.008 0.000 1.189 53 K CB 0.338 32.842 32.500 0.006 0.000 1.737 53 K HN 0.379 nan 8.250 nan 0.000 0.333 54 L N 0.769 122.003 121.223 0.018 0.000 2.562 54 L HA 0.287 4.652 4.340 0.041 0.000 0.266 54 L C -1.539 175.368 176.870 0.060 0.000 0.949 54 L CA -0.484 54.379 54.840 0.039 0.000 0.879 54 L CB 2.041 44.124 42.059 0.042 0.000 1.278 54 L HN 0.150 nan 8.230 nan 0.000 0.404 55 D N 2.407 122.837 120.400 0.050 0.000 2.336 55 D HA 0.170 4.834 4.640 0.041 0.000 0.249 55 D C 0.928 177.257 176.300 0.047 0.000 1.213 55 D CA 0.428 54.457 54.000 0.048 0.000 0.870 55 D CB 1.349 42.171 40.800 0.037 0.000 1.076 55 D HN 0.713 nan 8.370 nan 0.000 0.483 56 T N -0.013 114.573 114.554 0.053 0.000 3.148 56 T HA 0.003 4.377 4.350 0.041 0.000 0.253 56 T C 0.846 175.547 174.700 0.001 0.000 1.134 56 T CA -0.235 61.890 62.100 0.041 0.000 1.051 56 T CB -0.428 68.467 68.868 0.046 0.000 0.959 56 T HN 0.263 nan 8.240 nan 0.000 0.525 57 T N 2.594 117.147 114.554 -0.002 0.000 2.831 57 T HA 0.404 4.779 4.350 0.041 0.000 0.291 57 T C 1.536 176.225 174.700 -0.020 0.000 0.981 57 T CA 0.695 62.784 62.100 -0.018 0.000 1.174 57 T CB 0.071 68.933 68.868 -0.009 0.000 0.929 57 T HN 0.692 nan 8.240 nan 0.000 0.532 58 G N 2.753 111.530 108.800 -0.039 0.000 2.184 58 G HA2 -0.255 3.729 3.960 0.041 0.000 0.264 58 G HA3 -0.255 3.729 3.960 0.041 0.000 0.264 58 G C 0.794 175.677 174.900 -0.027 0.000 0.975 58 G CA 0.205 45.283 45.100 -0.037 0.000 0.642 58 G HN 0.695 nan 8.290 nan 0.000 0.536 59 L N -0.415 120.795 121.223 -0.021 0.000 2.492 59 L HA 0.382 4.746 4.340 0.041 0.000 0.223 59 L C 1.142 178.006 176.870 -0.009 0.000 1.132 59 L CA 0.701 55.545 54.840 0.007 0.000 0.850 59 L CB -0.073 42.009 42.059 0.038 0.000 0.966 59 L HN 0.299 nan 8.230 nan 0.000 0.454 60 I N -1.194 119.321 120.570 -0.092 0.000 2.647 60 I HA 0.180 4.374 4.170 0.041 0.000 0.295 60 I C -0.183 175.821 176.117 -0.188 0.000 1.078 60 I CA -0.897 60.281 61.300 -0.203 0.000 1.048 60 I CB 2.419 40.160 38.000 -0.431 0.000 1.239 60 I HN -0.168 nan 8.210 nan 0.000 0.421 61 D N 4.679 124.971 120.400 -0.181 0.000 2.571 61 D HA -0.091 4.574 4.640 0.041 0.000 0.231 61 D C 1.202 177.405 176.300 -0.163 0.000 1.133 61 D CA 0.586 54.505 54.000 -0.136 0.000 0.862 61 D CB 1.151 41.882 40.800 -0.114 0.000 1.179 61 D HN 0.550 nan 8.370 nan 0.000 0.474 62 R N 3.814 124.236 120.500 -0.129 0.000 2.105 62 R HA -0.158 4.206 4.340 0.041 0.000 0.239 62 R C 1.599 177.790 176.300 -0.182 0.000 1.135 62 R CA 1.149 57.159 56.100 -0.149 0.000 0.967 62 R CB 0.075 30.308 30.300 -0.113 0.000 0.861 62 R HN 0.432 nan 8.270 nan 0.000 0.442 63 K N -0.106 120.215 120.400 -0.133 0.000 2.217 63 K HA -0.032 4.313 4.320 0.041 0.000 0.202 63 K C 1.920 178.481 176.600 -0.064 0.000 1.051 63 K CA 0.974 57.197 56.287 -0.106 0.000 0.952 63 K CB 0.257 32.737 32.500 -0.034 0.000 0.736 63 K HN 0.090 nan 8.250 nan 0.000 0.453 64 V N 0.228 120.080 119.914 -0.103 0.000 2.500 64 V HA -0.108 4.037 4.120 0.041 0.000 0.243 64 V C 1.921 177.918 176.094 -0.161 0.000 1.039 64 V CA 0.993 63.233 62.300 -0.099 0.000 1.053 64 V CB 0.373 32.057 31.823 -0.231 0.000 0.695 64 V HN 0.086 nan 8.190 nan 0.000 0.463 65 V N 2.023 121.775 119.914 -0.270 0.000 3.380 65 V HA -0.103 4.042 4.120 0.041 0.000 0.268 65 V C 2.531 178.417 176.094 -0.347 0.000 1.168 65 V CA 1.369 63.487 62.300 -0.304 0.000 1.156 65 V CB -0.662 30.982 31.823 -0.299 0.000 0.785 65 V HN 0.694 nan 8.190 nan 0.000 0.487 66 R N -1.110 119.107 120.500 -0.472 0.000 2.189 66 R HA -0.039 4.325 4.340 0.041 0.000 0.223 66 R C 1.721 177.448 176.300 -0.956 0.000 1.092 66 R CA 1.769 57.364 56.100 -0.842 0.000 0.989 66 R CB -0.602 28.943 30.300 -1.259 0.000 0.876 66 R HN 0.502 nan 8.270 nan 0.000 0.457 67 F N 1.204 120.884 119.950 -0.450 0.000 2.698 67 F HA 0.296 4.844 4.527 0.035 0.000 0.295 67 F C 1.019 176.663 175.800 -0.259 0.000 1.124 67 F CA -0.089 57.752 58.000 -0.264 0.000 1.426 67 F CB 0.087 38.997 39.000 -0.151 0.000 1.120 67 F HN -0.102 nan 8.300 nan 0.000 0.583 68 M N -0.260 119.244 119.600 -0.160 0.000 2.444 68 M HA 0.410 4.914 4.480 0.041 0.000 0.319 68 M C 0.356 176.474 176.300 -0.304 0.000 1.183 68 M CA -0.640 54.546 55.300 -0.191 0.000 1.032 68 M CB 1.418 33.911 32.600 -0.177 0.000 1.569 68 M HN -0.038 nan 8.290 nan 0.000 0.468 69 S N -0.787 114.777 115.700 -0.227 0.000 2.766 69 S HA 0.372 4.866 4.470 0.041 0.000 0.307 69 S C 0.199 174.719 174.600 -0.133 0.000 1.121 69 S CA -0.742 57.363 58.200 -0.159 0.000 0.980 69 S CB 1.340 64.528 63.200 -0.021 0.000 1.159 69 S HN 0.670 nan 8.310 nan 0.000 0.546 70 D N 1.163 121.491 120.400 -0.120 0.000 2.123 70 D HA -0.050 4.615 4.640 0.041 0.000 0.196 70 D C 2.178 178.186 176.300 -0.486 0.000 0.992 70 D CA 1.962 55.717 54.000 -0.408 0.000 0.833 70 D CB -0.843 39.727 40.800 -0.382 0.000 0.954 70 D HN 0.684 nan 8.370 nan 0.000 0.455 71 A N 0.220 122.948 122.820 -0.155 0.000 1.908 71 A HA -0.176 4.168 4.320 0.041 0.000 0.218 71 A C 2.434 180.027 177.584 0.014 0.000 1.181 71 A CA 1.945 53.984 52.037 0.003 0.000 0.627 71 A CB -0.586 18.449 19.000 0.059 0.000 0.818 71 A HN 0.170 nan 8.150 nan 0.000 0.445 72 S N -0.447 115.239 115.700 -0.023 0.000 2.368 72 S HA -0.052 4.442 4.470 0.041 0.000 0.224 72 S C 1.811 176.438 174.600 0.045 0.000 1.029 72 S CA 1.239 59.453 58.200 0.024 0.000 0.988 72 S CB -0.429 62.766 63.200 -0.010 0.000 0.838 72 S HN 0.541 nan 8.310 nan 0.000 0.462 73 I N 0.371 120.891 120.570 -0.084 0.000 2.179 73 I HA -0.215 3.980 4.170 0.041 0.000 0.242 73 I C 2.041 178.227 176.117 0.115 0.000 1.088 73 I CA 1.339 62.598 61.300 -0.068 0.000 1.357 73 I CB -0.452 37.407 38.000 -0.234 0.000 1.051 73 I HN 0.272 nan 8.210 nan 0.000 0.409 74 Y N 0.897 121.239 120.300 0.070 0.000 2.165 74 Y HA -0.224 4.349 4.550 0.039 0.000 0.286 74 Y C 2.669 178.614 175.900 0.074 0.000 1.155 74 Y CA 0.889 59.024 58.100 0.058 0.000 1.164 74 Y CB -1.327 37.147 38.460 0.022 0.000 0.978 74 Y HN 0.146 nan 8.280 nan 0.000 0.513 75 A N -0.721 122.244 122.820 0.241 0.000 1.929 75 A HA -0.166 4.178 4.320 0.041 0.000 0.216 75 A C 2.173 179.857 177.584 0.166 0.000 1.176 75 A CA 1.148 53.277 52.037 0.155 0.000 0.628 75 A CB -1.278 17.795 19.000 0.122 0.000 0.816 75 A HN 0.420 nan 8.150 nan 0.000 0.444 76 F N 0.683 120.695 119.950 0.103 0.000 2.134 76 F HA -0.117 4.433 4.527 0.038 0.000 0.299 76 F C 1.844 177.747 175.800 0.171 0.000 1.097 76 F CA 1.650 59.756 58.000 0.176 0.000 1.264 76 F CB -0.197 38.862 39.000 0.097 0.000 1.001 76 F HN 0.132 nan 8.300 nan 0.000 0.479 77 L N -0.833 120.606 121.223 0.361 0.000 2.093 77 L HA -0.193 4.172 4.340 0.041 0.000 0.208 77 L C 2.481 179.392 176.870 0.068 0.000 1.085 77 L CA 1.257 56.236 54.840 0.231 0.000 0.755 77 L CB -0.868 41.332 42.059 0.235 0.000 0.904 77 L HN 0.060 nan 8.230 nan 0.000 0.435 78 S N -0.406 115.322 115.700 0.047 0.000 2.402 78 S HA -0.178 4.316 4.470 0.041 0.000 0.229 78 S C 1.905 176.434 174.600 -0.118 0.000 1.021 78 S CA 1.354 59.540 58.200 -0.023 0.000 0.974 78 S CB -0.147 63.046 63.200 -0.012 0.000 0.800 78 S HN 0.365 nan 8.310 nan 0.000 0.484 79 M N 1.180 120.652 119.600 -0.212 0.000 2.288 79 M HA -0.013 4.492 4.480 0.041 0.000 0.266 79 M C 1.851 177.828 176.300 -0.539 0.000 1.072 79 M CA 1.209 56.220 55.300 -0.482 0.000 1.132 79 M CB -0.040 32.078 32.600 -0.803 0.000 1.386 79 M HN 0.213 nan 8.290 nan 0.000 0.432 80 E N -0.060 119.955 120.200 -0.307 0.000 2.077 80 E HA -0.246 4.128 4.350 0.041 0.000 0.193 80 E C 2.010 178.537 176.600 -0.123 0.000 0.989 80 E CA 1.486 57.792 56.400 -0.156 0.000 0.800 80 E CB -0.086 29.603 29.700 -0.018 0.000 0.746 80 E HN 0.673 nan 8.360 nan 0.000 0.452 81 Q N 0.058 119.803 119.800 -0.092 0.000 2.046 81 Q HA -0.119 4.245 4.340 0.041 0.000 0.200 81 Q C 2.233 178.199 176.000 -0.057 0.000 0.975 81 Q CA 1.284 57.057 55.803 -0.049 0.000 0.836 81 Q CB -0.144 28.578 28.738 -0.026 0.000 0.896 81 Q HN 0.211 nan 8.270 nan 0.000 0.428 82 A N 0.843 123.605 122.820 -0.096 0.000 1.933 82 A HA -0.173 4.171 4.320 0.041 0.000 0.218 82 A C 2.020 179.584 177.584 -0.035 0.000 1.175 82 A CA 1.100 53.106 52.037 -0.052 0.000 0.628 82 A CB -0.619 18.350 19.000 -0.050 0.000 0.814 82 A HN 0.304 nan 8.150 nan 0.000 0.444 83 I N -0.443 120.034 120.570 -0.156 0.000 2.179 83 I HA -0.275 3.920 4.170 0.041 0.000 0.242 83 I C 2.982 179.073 176.117 -0.043 0.000 1.088 83 I CA 1.139 62.339 61.300 -0.167 0.000 1.357 83 I CB -0.351 37.398 38.000 -0.419 0.000 1.051 83 I HN 0.367 nan 8.210 nan 0.000 0.409 84 A N 0.188 122.990 122.820 -0.030 0.000 1.898 84 A HA -0.267 4.078 4.320 0.041 0.000 0.216 84 A C 1.991 179.593 177.584 0.030 0.000 1.181 84 A CA 2.087 54.133 52.037 0.015 0.000 0.620 84 A CB -0.660 18.349 19.000 0.015 0.000 0.819 84 A HN 0.406 nan 8.150 nan 0.000 0.442 85 D N 0.135 120.556 120.400 0.035 0.000 2.104 85 D HA -0.088 4.576 4.640 0.041 0.000 0.194 85 D C 1.957 178.314 176.300 0.094 0.000 0.994 85 D CA 1.728 55.772 54.000 0.072 0.000 0.830 85 D CB -0.231 40.632 40.800 0.105 0.000 0.959 85 D HN 0.335 nan 8.370 nan 0.000 0.452 86 A N -0.747 122.129 122.820 0.092 0.000 2.121 86 A HA 0.285 4.630 4.320 0.041 0.000 0.218 86 A C 1.817 179.445 177.584 0.072 0.000 1.154 86 A CA 1.417 53.511 52.037 0.095 0.000 0.679 86 A CB -0.675 18.367 19.000 0.069 0.000 0.795 86 A HN 0.552 nan 8.150 nan 0.000 0.458 87 G N -1.326 107.511 108.800 0.061 0.000 2.198 87 G HA2 -0.205 3.779 3.960 0.041 0.000 0.257 87 G HA3 -0.205 3.779 3.960 0.041 0.000 0.257 87 G C -0.091 174.856 174.900 0.078 0.000 1.042 87 G CA 0.309 45.443 45.100 0.057 0.000 0.791 87 G HN 0.460 nan 8.290 nan 0.000 0.502 88 L N 1.576 122.860 121.223 0.102 0.000 2.276 88 L HA 0.572 4.937 4.340 0.041 0.000 0.286 88 L C 1.179 178.194 176.870 0.241 0.000 1.061 88 L CA -0.158 54.788 54.840 0.175 0.000 0.807 88 L CB 1.555 43.734 42.059 0.200 0.000 1.177 88 L HN 0.434 nan 8.230 nan 0.000 0.429 89 S N 2.515 118.345 115.700 0.217 0.000 2.646 89 S HA 0.456 4.950 4.470 0.041 0.000 0.276 89 S C -1.998 172.695 174.600 0.154 0.000 1.222 89 S CA -1.338 56.965 58.200 0.172 0.000 1.014 89 S CB 1.554 64.804 63.200 0.084 0.000 0.991 89 S HN 0.342 nan 8.310 nan 0.000 0.533 90 P HA -0.208 nan 4.420 nan 0.000 0.216 90 P C 1.449 178.559 177.300 -0.317 0.000 1.157 90 P CA 1.574 64.514 63.100 -0.266 0.000 0.880 90 P CB -0.106 31.517 31.700 -0.127 0.000 0.791 91 E N -0.382 119.740 120.200 -0.130 0.000 2.333 91 E HA -0.126 4.249 4.350 0.041 0.000 0.198 91 E C 1.772 178.335 176.600 -0.061 0.000 1.007 91 E CA 1.448 57.790 56.400 -0.096 0.000 0.845 91 E CB -0.942 28.731 29.700 -0.044 0.000 0.766 91 E HN 0.225 nan 8.360 nan 0.000 0.507 92 A N 1.166 123.981 122.820 -0.008 0.000 1.903 92 A HA -0.054 4.290 4.320 0.041 0.000 0.213 92 A C 1.872 179.531 177.584 0.125 0.000 1.185 92 A CA 1.065 53.151 52.037 0.083 0.000 0.628 92 A CB -0.532 18.561 19.000 0.155 0.000 0.830 92 A HN 0.452 nan 8.150 nan 0.000 0.446 93 Y N -1.219 119.122 120.300 0.067 0.000 2.430 93 Y HA 0.465 5.039 4.550 0.041 0.000 0.248 93 Y C 0.684 176.620 175.900 0.059 0.000 1.108 93 Y CA -0.611 57.543 58.100 0.090 0.000 1.264 93 Y CB -0.167 38.418 38.460 0.209 0.000 1.172 93 Y HN 0.195 nan 8.280 nan 0.000 0.520 94 Q N 1.721 121.192 119.800 -0.549 0.000 2.260 94 Q HA 0.193 4.557 4.340 0.041 0.000 0.242 94 Q C -0.265 175.545 176.000 -0.317 0.000 0.932 94 Q CA -0.639 54.908 55.803 -0.426 0.000 0.891 94 Q CB 0.514 28.950 28.738 -0.503 0.000 1.222 94 Q HN 0.328 nan 8.270 nan 0.000 0.453 95 N N 2.074 120.499 118.700 -0.460 0.000 2.705 95 N HA -0.210 4.555 4.740 0.041 0.000 0.255 95 N C -1.283 173.923 175.510 -0.507 0.000 1.008 95 N CA 0.836 53.356 53.050 -0.882 0.000 0.742 95 N CB -1.071 37.129 38.487 -0.477 0.000 0.906 95 N HN 0.553 nan 8.380 nan 0.000 0.541 96 N N -0.318 118.210 118.700 -0.286 0.000 2.519 96 N HA 0.365 5.129 4.740 0.041 0.000 0.286 96 N C -2.116 173.433 175.510 0.065 0.000 1.079 96 N CA -1.928 51.089 53.050 -0.054 0.000 0.878 96 N CB 1.609 40.081 38.487 -0.026 0.000 1.375 96 N HN -0.218 nan 8.380 nan 0.000 0.514 97 P HA -0.035 nan 4.420 nan 0.000 0.223 97 P C 0.529 177.858 177.300 0.049 0.000 1.144 97 P CA 0.953 64.118 63.100 0.109 0.000 0.783 97 P CB 0.321 32.075 31.700 0.089 0.000 0.771 98 R N -1.083 119.428 120.500 0.019 0.000 2.334 98 R HA 0.197 4.561 4.340 0.041 0.000 0.220 98 R C -0.090 176.174 176.300 -0.060 0.000 0.917 98 R CA 0.148 56.231 56.100 -0.028 0.000 1.073 98 R CB 0.158 30.428 30.300 -0.050 0.000 1.056 98 R HN 0.140 nan 8.270 nan 0.000 0.506 99 V N 0.503 120.412 119.914 -0.009 0.000 2.409 99 V HA 0.605 4.749 4.120 0.041 0.000 0.291 99 V C 0.454 176.574 176.094 0.044 0.000 1.020 99 V CA -0.762 61.535 62.300 -0.005 0.000 0.848 99 V CB 1.685 33.564 31.823 0.092 0.000 0.990 99 V HN 0.284 nan 8.190 nan 0.000 0.430 100 G N 3.658 112.452 108.800 -0.010 0.000 3.042 100 G HA2 0.781 4.765 3.960 0.041 0.000 0.278 100 G HA3 0.781 4.765 3.960 0.041 0.000 0.278 100 G C -1.679 173.247 174.900 0.043 0.000 1.371 100 G CA -0.639 44.462 45.100 0.001 0.000 1.009 100 G HN 0.550 nan 8.290 nan 0.000 0.523 101 L N 0.454 121.664 121.223 -0.023 0.000 2.476 101 L HA 0.612 4.977 4.340 0.041 0.000 0.269 101 L C -1.525 175.261 176.870 -0.140 0.000 0.965 101 L CA -0.558 54.281 54.840 -0.003 0.000 0.845 101 L CB 1.420 43.506 42.059 0.046 0.000 1.259 101 L HN 0.497 nan 8.230 nan 0.000 0.403 102 I N 5.088 125.585 120.570 -0.120 0.000 2.493 102 I HA 0.611 4.806 4.170 0.041 0.000 0.279 102 I C -0.318 175.781 176.117 -0.031 0.000 1.045 102 I CA -0.199 61.016 61.300 -0.142 0.000 1.106 102 I CB 1.747 39.652 38.000 -0.158 0.000 1.216 102 I HN 0.710 nan 8.210 nan 0.000 0.459 103 A N 4.210 127.035 122.820 0.007 0.000 2.549 103 A HA 0.983 5.327 4.320 0.041 0.000 0.297 103 A C -0.586 177.033 177.584 0.059 0.000 1.061 103 A CA -0.423 51.632 52.037 0.030 0.000 0.690 103 A CB 1.921 20.934 19.000 0.021 0.000 1.287 103 A HN 0.720 nan 8.150 nan 0.000 0.402 104 G N -0.393 108.444 108.800 0.062 0.000 2.782 104 G HA2 0.823 4.808 3.960 0.041 0.000 0.304 104 G HA3 0.823 4.808 3.960 0.041 0.000 0.304 104 G C -0.553 174.388 174.900 0.068 0.000 1.315 104 G CA 0.265 45.409 45.100 0.073 0.000 0.791 104 G HN 1.955 nan 8.290 nan 0.000 0.519 105 S N -2.099 113.645 115.700 0.072 0.000 2.661 105 S HA 0.695 5.189 4.470 0.041 0.000 0.285 105 S C 1.007 175.650 174.600 0.073 0.000 1.138 105 S CA 0.371 58.614 58.200 0.071 0.000 0.855 105 S CB 1.451 64.696 63.200 0.075 0.000 1.136 105 S HN 1.571 nan 8.310 nan 0.000 0.484 106 G N -0.040 108.803 108.800 0.071 0.000 2.396 106 G HA2 0.314 4.299 3.960 0.041 0.000 0.214 106 G HA3 0.314 4.299 3.960 0.041 0.000 0.214 106 G C 0.934 175.889 174.900 0.090 0.000 1.166 106 G CA 0.450 45.596 45.100 0.076 0.000 0.793 106 G HN 1.219 nan 8.290 nan 0.000 0.533 107 G N -1.156 107.702 108.800 0.097 0.000 3.228 107 G HA2 0.452 4.437 3.960 0.041 0.000 0.245 107 G HA3 0.452 4.437 3.960 0.041 0.000 0.245 107 G C 1.099 176.046 174.900 0.077 0.000 1.051 107 G CA 0.839 45.994 45.100 0.092 0.000 0.809 107 G HN 1.132 nan 8.290 nan 0.000 0.531 108 G N 0.371 109.217 108.800 0.078 0.000 2.687 108 G HA2 -0.231 3.754 3.960 0.041 0.000 0.303 108 G HA3 -0.231 3.754 3.960 0.041 0.000 0.303 108 G C 0.453 175.402 174.900 0.083 0.000 1.209 108 G CA 0.781 45.927 45.100 0.075 0.000 0.968 108 G HN 1.386 nan 8.290 nan 0.000 0.549 109 S N 1.639 117.395 115.700 0.092 0.000 2.386 109 S HA 0.627 5.122 4.470 0.041 0.000 0.152 109 S C -1.379 173.277 174.600 0.093 0.000 1.511 109 S CA 0.187 58.459 58.200 0.121 0.000 1.246 109 S CB 1.533 64.860 63.200 0.212 0.000 1.338 109 S HN 0.277 nan 8.310 nan 0.000 0.409 110 P HA -0.120 nan 4.420 nan 0.000 0.216 110 P C 1.505 178.751 177.300 -0.089 0.000 1.150 110 P CA 0.745 63.826 63.100 -0.032 0.000 0.837 110 P CB 0.120 31.779 31.700 -0.069 0.000 0.786 111 R N -0.953 119.463 120.500 -0.140 0.000 2.091 111 R HA -0.113 4.251 4.340 0.041 0.000 0.238 111 R C 1.786 177.915 176.300 -0.286 0.000 1.136 111 R CA 1.606 57.535 56.100 -0.284 0.000 0.959 111 R CB -0.845 29.232 30.300 -0.373 0.000 0.856 111 R HN 0.128 nan 8.270 nan 0.000 0.437 112 F N 0.161 120.123 119.950 0.020 0.000 2.743 112 F HA 0.101 4.637 4.527 0.014 0.000 0.297 112 F C 2.349 178.238 175.800 0.148 0.000 1.131 112 F CA 0.438 58.497 58.000 0.098 0.000 1.426 112 F CB 0.200 39.218 39.000 0.030 0.000 1.116 112 F HN 0.106 nan 8.300 nan 0.000 0.583 113 Q N -0.297 119.621 119.800 0.196 0.000 2.083 113 Q HA -0.105 4.260 4.340 0.041 0.000 0.198 113 Q C 2.241 178.297 176.000 0.094 0.000 0.969 113 Q CA 1.225 57.108 55.803 0.133 0.000 0.838 113 Q CB -0.015 28.767 28.738 0.074 0.000 0.900 113 Q HN 0.229 nan 8.270 nan 0.000 0.436 114 V N 0.295 120.238 119.914 0.048 0.000 2.591 114 V HA -0.179 3.965 4.120 0.041 0.000 0.249 114 V C 1.738 177.869 176.094 0.061 0.000 1.053 114 V CA 1.392 63.704 62.300 0.021 0.000 1.068 114 V CB -0.492 31.299 31.823 -0.054 0.000 0.689 114 V HN 0.392 nan 8.190 nan 0.000 0.462 115 F N 2.176 122.096 119.950 -0.051 0.000 2.163 115 F HA 0.065 4.608 4.527 0.027 0.000 0.297 115 F C 2.162 177.989 175.800 0.044 0.000 1.094 115 F CA 1.640 59.625 58.000 -0.024 0.000 1.290 115 F CB -0.749 38.200 39.000 -0.084 0.000 1.017 115 F HN 0.121 nan 8.300 nan 0.000 0.483 116 G N 0.215 109.062 108.800 0.079 0.000 2.446 116 G HA2 -0.265 3.720 3.960 0.041 0.000 0.217 116 G HA3 -0.265 3.720 3.960 0.041 0.000 0.217 116 G C 1.817 176.632 174.900 -0.141 0.000 1.168 116 G CA 0.935 46.002 45.100 -0.055 0.000 0.771 116 G HN 0.625 nan 8.290 nan 0.000 0.551 117 A N 0.905 123.688 122.820 -0.062 0.000 1.902 117 A HA -0.043 4.302 4.320 0.041 0.000 0.217 117 A C 2.122 179.652 177.584 -0.091 0.000 1.181 117 A CA 2.137 54.142 52.037 -0.054 0.000 0.623 117 A CB -0.430 18.563 19.000 -0.012 0.000 0.818 117 A HN 0.280 nan 8.150 nan 0.000 0.443 118 D N 0.053 120.383 120.400 -0.117 0.000 2.097 118 D HA -0.042 4.623 4.640 0.041 0.000 0.195 118 D C 2.260 178.450 176.300 -0.183 0.000 0.989 118 D CA 1.597 55.529 54.000 -0.114 0.000 0.827 118 D CB -0.473 40.283 40.800 -0.073 0.000 0.966 118 D HN 0.402 nan 8.370 nan 0.000 0.456 119 A N 0.535 123.136 122.820 -0.365 0.000 1.933 119 A HA -0.177 4.167 4.320 0.041 0.000 0.218 119 A C 2.128 179.590 177.584 -0.203 0.000 1.175 119 A CA 1.652 53.467 52.037 -0.369 0.000 0.628 119 A CB -0.518 18.069 19.000 -0.688 0.000 0.814 119 A HN 0.153 nan 8.150 nan 0.000 0.444 120 M N 0.144 119.639 119.600 -0.174 0.000 2.108 120 M HA -0.103 4.401 4.480 0.041 0.000 0.261 120 M C 1.514 177.772 176.300 -0.069 0.000 1.066 120 M CA 1.550 56.791 55.300 -0.099 0.000 1.107 120 M CB -0.440 32.116 32.600 -0.074 0.000 1.356 120 M HN 0.363 nan 8.290 nan 0.000 0.406 121 R N 0.044 120.504 120.500 -0.066 0.000 2.346 121 R HA 0.332 4.696 4.340 0.041 0.000 0.225 121 R C 0.851 177.127 176.300 -0.039 0.000 0.987 121 R CA 0.220 56.295 56.100 -0.043 0.000 1.106 121 R CB -0.752 29.529 30.300 -0.032 0.000 1.090 121 R HN 0.408 nan 8.270 nan 0.000 0.502 122 G N 0.904 109.675 108.800 -0.049 0.000 2.613 122 G HA2 0.236 4.220 3.960 0.041 0.000 0.303 122 G HA3 0.236 4.220 3.960 0.041 0.000 0.303 122 G C -1.579 173.305 174.900 -0.027 0.000 1.312 122 G CA -1.209 43.869 45.100 -0.037 0.000 1.036 122 G HN -0.058 nan 8.290 nan 0.000 0.513 123 P HA 0.040 nan 4.420 nan 0.000 0.237 123 P C 0.903 178.195 177.300 -0.014 0.000 1.178 123 P CA 0.492 63.584 63.100 -0.013 0.000 0.766 123 P CB 0.424 32.120 31.700 -0.008 0.000 0.876 124 R N -1.117 119.372 120.500 -0.019 0.000 2.335 124 R HA 0.230 4.594 4.340 0.041 0.000 0.210 124 R C 1.705 177.990 176.300 -0.025 0.000 0.892 124 R CA 0.606 56.696 56.100 -0.017 0.000 1.048 124 R CB -0.318 29.976 30.300 -0.010 0.000 1.067 124 R HN 0.130 nan 8.270 nan 0.000 0.524 125 G N 2.662 111.440 108.800 -0.036 0.000 2.690 125 G HA2 -0.403 3.581 3.960 0.041 0.000 0.334 125 G HA3 -0.403 3.581 3.960 0.041 0.000 0.334 125 G C 0.945 175.818 174.900 -0.046 0.000 1.250 125 G CA 0.809 45.884 45.100 -0.042 0.000 0.994 125 G HN 0.233 nan 8.290 nan 0.000 0.549 126 L N 0.398 121.602 121.223 -0.033 0.000 2.079 126 L HA -0.074 4.291 4.340 0.041 0.000 0.210 126 L C 2.979 179.835 176.870 -0.023 0.000 1.081 126 L CA 2.233 57.056 54.840 -0.029 0.000 0.752 126 L CB -0.405 41.640 42.059 -0.023 0.000 0.896 126 L HN 0.488 nan 8.230 nan 0.000 0.433 127 K N -0.111 120.278 120.400 -0.018 0.000 2.209 127 K HA -0.096 4.248 4.320 0.041 0.000 0.204 127 K C 2.062 178.666 176.600 0.008 0.000 1.048 127 K CA 1.247 57.530 56.287 -0.007 0.000 0.940 127 K CB -0.253 32.244 32.500 -0.005 0.000 0.729 127 K HN 0.288 nan 8.250 nan 0.000 0.451 128 A N 0.390 123.205 122.820 -0.007 0.000 1.975 128 A HA -0.010 4.334 4.320 0.041 0.000 0.215 128 A C 2.234 179.818 177.584 -0.000 0.000 1.170 128 A CA 0.708 52.744 52.037 -0.001 0.000 0.656 128 A CB -0.287 18.681 19.000 -0.052 0.000 0.821 128 A HN 0.045 nan 8.150 nan 0.000 0.449 129 V N -0.400 119.487 119.914 -0.044 0.000 2.270 129 V HA 0.216 4.361 4.120 0.041 0.000 0.245 129 V C 1.627 177.821 176.094 0.166 0.000 1.043 129 V CA 1.289 63.579 62.300 -0.017 0.000 1.014 129 V CB -1.803 30.000 31.823 -0.034 0.000 0.645 129 V HN 1.209 nan 8.190 nan 0.000 0.447 130 G N 0.464 109.303 108.800 0.065 0.000 2.756 130 G HA2 -0.113 3.872 3.960 0.041 0.000 0.678 130 G HA3 -0.113 3.872 3.960 0.041 0.000 0.678 130 G C -1.947 172.891 174.900 -0.103 0.000 1.349 130 G CA -0.105 44.997 45.100 0.003 0.000 0.847 130 G HN 0.328 nan 8.290 nan 0.000 0.548 131 P HA 0.301 nan 4.420 nan 0.000 0.266 131 P C 0.049 177.054 177.300 -0.492 0.000 1.381 131 P CA 0.502 63.347 63.100 -0.424 0.000 0.940 131 P CB -0.019 31.375 31.700 -0.510 0.000 1.435 132 Y N -1.735 118.530 120.300 -0.057 0.000 2.557 132 Y HA 0.148 4.720 4.550 0.036 0.000 0.247 132 Y C 2.043 177.892 175.900 -0.084 0.000 1.164 132 Y CA -0.259 57.767 58.100 -0.122 0.000 1.218 132 Y CB -0.234 38.040 38.460 -0.311 0.000 1.210 132 Y HN -0.282 nan 8.280 nan 0.000 0.529 133 V N -1.320 118.661 119.914 0.110 0.000 2.667 133 V HA -0.174 3.970 4.120 0.041 0.000 0.252 133 V C 2.004 178.160 176.094 0.103 0.000 1.065 133 V CA 1.278 63.657 62.300 0.131 0.000 1.083 133 V CB -0.583 31.396 31.823 0.260 0.000 0.692 133 V HN 0.235 nan 8.190 nan 0.000 0.468 134 V N 1.249 121.220 119.914 0.095 0.000 2.270 134 V HA -0.250 3.894 4.120 0.041 0.000 0.245 134 V C 2.871 179.015 176.094 0.083 0.000 1.043 134 V CA 2.613 64.965 62.300 0.086 0.000 1.014 134 V CB -1.239 30.631 31.823 0.077 0.000 0.645 134 V HN 0.797 nan 8.190 nan 0.000 0.447 135 T N -1.699 112.922 114.554 0.112 0.000 2.881 135 T HA -0.196 4.179 4.350 0.041 0.000 0.270 135 T C 1.737 176.459 174.700 0.036 0.000 1.068 135 T CA 1.434 63.597 62.100 0.106 0.000 1.131 135 T CB -0.258 68.746 68.868 0.227 0.000 0.871 135 T HN 0.484 nan 8.240 nan 0.000 0.479 136 K N 1.036 121.416 120.400 -0.034 0.000 2.098 136 K HA 0.362 4.706 4.320 0.041 0.000 0.203 136 K C 2.752 179.353 176.600 0.001 0.000 1.051 136 K CA 0.907 57.105 56.287 -0.148 0.000 0.957 136 K CB -0.203 31.964 32.500 -0.554 0.000 0.738 136 K HN 0.399 nan 8.250 nan 0.000 0.447 137 A N 2.138 125.000 122.820 0.070 0.000 1.975 137 A HA 0.030 4.374 4.320 0.041 0.000 0.215 137 A C 1.321 178.957 177.584 0.086 0.000 1.170 137 A CA 0.117 52.227 52.037 0.122 0.000 0.656 137 A CB -0.519 18.572 19.000 0.152 0.000 0.821 137 A HN 0.371 nan 8.150 nan 0.000 0.449 138 M N -1.183 118.458 119.600 0.070 0.000 2.249 138 M HA 0.429 4.933 4.480 0.041 0.000 0.340 138 M C 0.919 177.255 176.300 0.060 0.000 1.166 138 M CA 0.450 55.786 55.300 0.061 0.000 1.115 138 M CB 0.503 33.136 32.600 0.056 0.000 1.606 138 M HN 0.103 nan 8.290 nan 0.000 0.448 139 A N 2.713 125.568 122.820 0.057 0.000 1.986 139 A HA -0.145 4.200 4.320 0.041 0.000 0.220 139 A C 2.100 179.722 177.584 0.063 0.000 1.171 139 A CA 2.196 54.269 52.037 0.059 0.000 0.640 139 A CB -1.011 18.021 19.000 0.054 0.000 0.811 139 A HN 1.048 nan 8.150 nan 0.000 0.451 140 S N -0.792 114.945 115.700 0.062 0.000 2.671 140 S HA 0.289 4.784 4.470 0.041 0.000 0.220 140 S C 1.661 176.299 174.600 0.063 0.000 0.951 140 S CA 0.665 58.907 58.200 0.070 0.000 0.932 140 S CB -0.474 62.770 63.200 0.073 0.000 0.777 140 S HN 0.620 nan 8.310 nan 0.000 0.508 141 G N 2.291 111.124 108.800 0.056 0.000 2.529 141 G HA2 -0.227 3.757 3.960 0.041 0.000 0.219 141 G HA3 -0.227 3.757 3.960 0.041 0.000 0.219 141 G C 1.333 176.264 174.900 0.052 0.000 1.177 141 G CA 1.308 46.436 45.100 0.046 0.000 0.773 141 G HN 0.492 nan 8.290 nan 0.000 0.573 142 V N 1.714 121.665 119.914 0.061 0.000 2.332 142 V HA -0.229 3.915 4.120 0.041 0.000 0.248 142 V C 3.271 179.411 176.094 0.078 0.000 1.055 142 V CA 2.566 64.909 62.300 0.072 0.000 1.038 142 V CB -0.556 31.311 31.823 0.072 0.000 0.651 142 V HN 0.668 nan 8.190 nan 0.000 0.450 143 S N 0.689 116.431 115.700 0.071 0.000 2.362 143 S HA -0.024 4.470 4.470 0.041 0.000 0.221 143 S C 2.145 176.784 174.600 0.065 0.000 1.032 143 S CA 1.047 59.286 58.200 0.065 0.000 0.973 143 S CB -0.454 62.786 63.200 0.067 0.000 0.849 143 S HN 0.534 nan 8.310 nan 0.000 0.465 144 A N 0.887 123.740 122.820 0.055 0.000 1.908 144 A HA -0.078 4.266 4.320 0.041 0.000 0.218 144 A C 2.385 179.981 177.584 0.021 0.000 1.181 144 A CA 1.621 53.677 52.037 0.032 0.000 0.627 144 A CB -1.533 17.479 19.000 0.019 0.000 0.818 144 A HN 0.716 nan 8.150 nan 0.000 0.445 145 C N -0.630 118.693 119.300 0.039 0.000 2.472 145 C HA 0.193 4.677 4.460 0.041 0.000 0.278 145 C C 2.275 177.344 174.990 0.132 0.000 1.447 145 C CA 0.453 59.496 59.018 0.042 0.000 1.773 145 C CB -1.292 26.469 27.740 0.036 0.000 1.793 145 C HN 0.568 nan 8.230 nan 0.000 0.544 146 L N -0.208 121.125 121.223 0.184 0.000 2.445 146 L HA 0.149 4.513 4.340 0.041 0.000 0.207 146 L C 2.817 179.867 176.870 0.299 0.000 1.053 146 L CA 1.050 56.091 54.840 0.335 0.000 0.841 146 L CB -1.245 40.980 42.059 0.277 0.000 1.074 146 L HN 0.183 nan 8.230 nan 0.000 0.479 147 A N 0.506 123.426 122.820 0.167 0.000 1.908 147 A HA -0.185 4.160 4.320 0.041 0.000 0.218 147 A C 2.331 179.997 177.584 0.136 0.000 1.181 147 A CA 2.471 54.594 52.037 0.143 0.000 0.627 147 A CB -0.802 18.249 19.000 0.085 0.000 0.818 147 A HN 0.358 nan 8.150 nan 0.000 0.445 148 T N 0.270 114.868 114.554 0.074 0.000 2.668 148 T HA -0.059 4.315 4.350 0.041 0.000 0.262 148 T C -0.008 174.708 174.700 0.028 0.000 1.045 148 T CA 1.596 63.710 62.100 0.023 0.000 1.152 148 T CB -1.047 67.777 68.868 -0.074 0.000 0.864 148 T HN 0.508 nan 8.240 nan 0.000 0.419 149 P HA -0.016 nan 4.420 nan 0.000 0.217 149 P C 0.935 178.202 177.300 -0.055 0.000 1.150 149 P CA 1.077 64.146 63.100 -0.051 0.000 0.832 149 P CB -0.262 31.393 31.700 -0.075 0.000 0.787 150 F N -0.210 119.795 119.950 0.093 0.000 2.771 150 F HA 0.106 4.656 4.527 0.038 0.000 0.299 150 F C 1.025 176.891 175.800 0.110 0.000 1.177 150 F CA 0.526 58.577 58.000 0.085 0.000 1.450 150 F CB -0.845 38.132 39.000 -0.039 0.000 1.114 150 F HN -0.154 nan 8.300 nan 0.000 0.587 151 K N -0.074 120.448 120.400 0.204 0.000 3.129 151 K HA -0.177 4.168 4.320 0.041 0.000 0.273 151 K C -0.566 176.125 176.600 0.153 0.000 1.123 151 K CA 0.125 56.486 56.287 0.122 0.000 0.800 151 K CB -1.710 30.785 32.500 -0.009 0.000 1.238 151 K HN 0.027 nan 8.250 nan 0.000 0.492 152 I N 0.992 121.701 120.570 0.232 0.000 2.533 152 I HA -0.020 4.174 4.170 0.041 0.000 0.284 152 I C 1.733 178.036 176.117 0.310 0.000 1.109 152 I CA 0.610 62.053 61.300 0.238 0.000 1.412 152 I CB 0.634 38.755 38.000 0.201 0.000 1.396 152 I HN 0.300 nan 8.210 nan 0.000 0.543 153 H N 3.445 122.554 119.070 0.064 0.000 2.874 153 H HA 0.165 4.745 4.556 0.040 0.000 0.264 153 H C 1.373 176.717 175.328 0.025 0.000 1.007 153 H CA 0.089 56.159 56.048 0.036 0.000 1.207 153 H CB 1.393 31.171 29.762 0.027 0.000 1.487 153 H HN 0.769 nan 8.280 nan 0.000 0.505 154 G N 1.125 110.007 108.800 0.137 0.000 2.873 154 G HA2 0.188 4.172 3.960 0.041 0.000 0.170 154 G HA3 0.188 4.172 3.960 0.041 0.000 0.170 154 G C 0.202 175.112 174.900 0.017 0.000 1.608 154 G CA 0.124 45.259 45.100 0.058 0.000 1.084 154 G HN 0.114 nan 8.290 nan 0.000 0.563 155 V N -0.690 119.201 119.914 -0.038 0.000 2.872 155 V HA 0.445 4.589 4.120 0.041 0.000 0.307 155 V C -0.217 175.769 176.094 -0.180 0.000 1.072 155 V CA -0.336 61.893 62.300 -0.120 0.000 1.148 155 V CB 1.170 32.835 31.823 -0.263 0.000 0.954 155 V HN 0.707 nan 8.190 nan 0.000 0.490 156 N N 3.291 121.878 118.700 -0.187 0.000 2.664 156 N HA 0.488 5.253 4.740 0.041 0.000 0.268 156 N C -1.247 174.263 175.510 0.000 0.000 1.222 156 N CA -0.567 52.416 53.050 -0.110 0.000 0.805 156 N CB 1.083 39.574 38.487 0.008 0.000 1.399 156 N HN 1.004 nan 8.380 nan 0.000 0.547 157 Y N -0.967 119.354 120.300 0.036 0.000 2.814 157 Y HA 0.672 5.244 4.550 0.037 0.000 0.348 157 Y C -1.285 174.634 175.900 0.032 0.000 1.245 157 Y CA -1.171 56.947 58.100 0.030 0.000 1.086 157 Y CB 0.137 38.611 38.460 0.023 0.000 1.373 157 Y HN 0.093 nan 8.280 nan 0.000 0.451 158 S N 1.700 117.598 115.700 0.331 0.000 2.607 158 S HA 0.797 5.291 4.470 0.041 0.000 0.303 158 S C -1.099 173.639 174.600 0.230 0.000 1.086 158 S CA -0.807 57.526 58.200 0.221 0.000 0.995 158 S CB 1.461 64.740 63.200 0.132 0.000 1.084 158 S HN 0.527 nan 8.310 nan 0.000 0.507 159 I N 2.047 122.721 120.570 0.174 0.000 2.474 159 I HA 0.432 4.627 4.170 0.041 0.000 0.294 159 I C -0.501 175.679 176.117 0.105 0.000 1.005 159 I CA -0.465 60.914 61.300 0.131 0.000 1.113 159 I CB 1.654 39.746 38.000 0.153 0.000 1.289 159 I HN 0.509 nan 8.210 nan 0.000 0.436 160 S N 3.645 119.390 115.700 0.076 0.000 2.659 160 S HA 0.444 4.939 4.470 0.041 0.000 0.312 160 S C 0.029 174.675 174.600 0.077 0.000 1.114 160 S CA -0.663 57.585 58.200 0.080 0.000 1.063 160 S CB 1.351 64.592 63.200 0.067 0.000 0.996 160 S HN 0.666 nan 8.310 nan 0.000 0.478 161 S N 0.999 116.770 115.700 0.118 0.000 2.665 161 S HA 0.702 5.196 4.470 0.041 0.000 0.235 161 S C 0.773 175.454 174.600 0.136 0.000 1.084 161 S CA -0.174 58.110 58.200 0.140 0.000 1.151 161 S CB 0.038 63.394 63.200 0.259 0.000 1.151 161 S HN 1.435 nan 8.310 nan 0.000 0.461 162 A N 0.703 123.582 122.820 0.099 0.000 5.308 162 A HA -0.333 4.011 4.320 0.041 0.000 0.321 162 A C 1.531 179.135 177.584 0.033 0.000 1.849 162 A CA 1.227 53.302 52.037 0.064 0.000 0.713 162 A CB -2.050 16.983 19.000 0.055 0.000 1.360 162 A HN 1.191 nan 8.150 nan 0.000 0.384 163 C N 0.495 119.787 119.300 -0.012 0.000 2.536 163 C HA 0.485 4.969 4.460 0.041 0.000 0.285 163 C C 2.222 177.240 174.990 0.047 0.000 1.371 163 C CA 0.894 59.937 59.018 0.042 0.000 1.675 163 C CB -1.803 25.996 27.740 0.098 0.000 1.689 163 C HN 1.358 nan 8.230 nan 0.000 0.589 164 A N 0.001 122.837 122.820 0.026 0.000 2.551 164 A HA 0.135 4.479 4.320 0.041 0.000 0.252 164 A C 1.991 179.596 177.584 0.036 0.000 1.199 164 A CA 0.909 52.922 52.037 -0.041 0.000 0.972 164 A CB -0.543 18.437 19.000 -0.033 0.000 1.153 164 A HN 0.487 nan 8.150 nan 0.000 0.559 165 T N 0.374 114.992 114.554 0.107 0.000 2.597 165 T HA -0.275 4.099 4.350 0.041 0.000 0.267 165 T C 2.119 176.869 174.700 0.084 0.000 1.053 165 T CA 2.978 65.160 62.100 0.136 0.000 1.165 165 T CB -0.980 67.949 68.868 0.102 0.000 0.863 165 T HN 0.859 nan 8.240 nan 0.000 0.427 166 S N 1.732 117.446 115.700 0.022 0.000 2.447 166 S HA 0.216 4.710 4.470 0.041 0.000 0.233 166 S C 2.393 176.959 174.600 -0.057 0.000 1.006 166 S CA 0.895 59.087 58.200 -0.013 0.000 0.957 166 S CB -0.832 62.348 63.200 -0.034 0.000 0.773 166 S HN 0.870 nan 8.310 nan 0.000 0.507 167 A N 1.624 124.387 122.820 -0.096 0.000 1.897 167 A HA 0.022 4.367 4.320 0.041 0.000 0.215 167 A C 1.935 179.434 177.584 -0.143 0.000 1.181 167 A CA 1.335 53.275 52.037 -0.162 0.000 0.620 167 A CB -1.064 17.787 19.000 -0.248 0.000 0.821 167 A HN 0.695 nan 8.150 nan 0.000 0.443 168 H N -1.810 117.271 119.070 0.017 0.000 2.457 168 H HA -0.104 4.475 4.556 0.038 0.000 0.294 168 H C 2.125 177.434 175.328 -0.031 0.000 1.064 168 H CA 1.187 57.272 56.048 0.062 0.000 1.330 168 H CB -0.126 29.701 29.762 0.109 0.000 1.395 168 H HN 0.531 nan 8.280 nan 0.000 0.541 169 C N 0.064 119.408 119.300 0.073 0.000 2.446 169 C HA -0.110 4.375 4.460 0.041 0.000 0.277 169 C C 2.653 177.596 174.990 -0.078 0.000 1.275 169 C CA 0.782 59.814 59.018 0.023 0.000 1.727 169 C CB -0.728 27.022 27.740 0.018 0.000 2.010 169 C HN 0.534 nan 8.230 nan 0.000 0.486 170 I N 0.887 121.374 120.570 -0.139 0.000 2.252 170 I HA -0.080 4.114 4.170 0.041 0.000 0.245 170 I C 2.701 178.611 176.117 -0.345 0.000 1.102 170 I CA 1.714 62.893 61.300 -0.201 0.000 1.385 170 I CB -0.867 37.020 38.000 -0.188 0.000 1.064 170 I HN 0.435 nan 8.210 nan 0.000 0.414 171 G N 0.447 108.881 108.800 -0.611 0.000 2.422 171 G HA2 -0.290 3.694 3.960 0.041 0.000 0.218 171 G HA3 -0.290 3.694 3.960 0.041 0.000 0.218 171 G C 1.411 175.859 174.900 -0.753 0.000 1.146 171 G CA 1.050 45.281 45.100 -1.447 0.000 0.769 171 G HN 0.332 nan 8.290 nan 0.000 0.547 172 N N 0.417 118.935 118.700 -0.303 0.000 2.188 172 N HA 0.057 4.822 4.740 0.041 0.000 0.184 172 N C 2.431 177.911 175.510 -0.051 0.000 1.018 172 N CA 1.153 54.181 53.050 -0.037 0.000 0.858 172 N CB -0.170 38.375 38.487 0.095 0.000 0.989 172 N HN 0.263 nan 8.380 nan 0.000 0.426 173 A N -0.119 122.635 122.820 -0.110 0.000 1.933 173 A HA -0.085 4.259 4.320 0.041 0.000 0.218 173 A C 2.256 179.775 177.584 -0.109 0.000 1.175 173 A CA 1.226 53.195 52.037 -0.113 0.000 0.628 173 A CB -0.778 18.139 19.000 -0.139 0.000 0.814 173 A HN 0.147 nan 8.150 nan 0.000 0.444 174 V N 0.213 120.045 119.914 -0.137 0.000 2.343 174 V HA -0.277 3.868 4.120 0.041 0.000 0.247 174 V C 2.354 178.427 176.094 -0.035 0.000 1.051 174 V CA 2.280 64.522 62.300 -0.097 0.000 1.036 174 V CB -0.871 30.879 31.823 -0.121 0.000 0.654 174 V HN 0.645 nan 8.190 nan 0.000 0.451 175 E N -0.546 119.649 120.200 -0.008 0.000 2.150 175 E HA -0.220 4.154 4.350 0.041 0.000 0.193 175 E C 2.371 178.986 176.600 0.026 0.000 0.985 175 E CA 0.902 57.329 56.400 0.046 0.000 0.814 175 E CB -0.127 29.631 29.700 0.096 0.000 0.752 175 E HN 0.535 nan 8.360 nan 0.000 0.466 176 Q N 0.244 120.047 119.800 0.005 0.000 2.119 176 Q HA -0.122 4.242 4.340 0.041 0.000 0.201 176 Q C 2.212 178.199 176.000 -0.022 0.000 0.972 176 Q CA 0.993 56.794 55.803 -0.003 0.000 0.847 176 Q CB -0.145 28.578 28.738 -0.025 0.000 0.903 176 Q HN 0.303 nan 8.270 nan 0.000 0.433 177 I N 0.893 121.439 120.570 -0.040 0.000 2.286 177 I HA -0.252 3.942 4.170 0.041 0.000 0.245 177 I C 2.365 178.469 176.117 -0.021 0.000 1.104 177 I CA 1.151 62.424 61.300 -0.046 0.000 1.397 177 I CB -0.203 37.760 38.000 -0.062 0.000 1.072 177 I HN 0.191 nan 8.210 nan 0.000 0.417 178 Q N -0.142 119.655 119.800 -0.005 0.000 2.124 178 Q HA -0.139 4.226 4.340 0.041 0.000 0.202 178 Q C 2.069 178.076 176.000 0.012 0.000 0.977 178 Q CA 1.245 57.054 55.803 0.010 0.000 0.850 178 Q CB -0.205 28.549 28.738 0.027 0.000 0.901 178 Q HN 0.476 nan 8.270 nan 0.000 0.429 179 L N -0.451 120.780 121.223 0.014 0.000 2.610 179 L HA 0.084 4.448 4.340 0.041 0.000 0.232 179 L C 1.161 178.036 176.870 0.008 0.000 1.149 179 L CA 0.364 55.214 54.840 0.016 0.000 0.872 179 L CB -0.211 41.862 42.059 0.024 0.000 0.992 179 L HN 0.417 nan 8.230 nan 0.000 0.447 180 G N 0.184 108.984 108.800 -0.001 0.000 2.166 180 G HA2 -0.352 3.633 3.960 0.041 0.000 0.260 180 G HA3 -0.352 3.633 3.960 0.041 0.000 0.260 180 G C 1.058 175.952 174.900 -0.010 0.000 0.986 180 G CA 0.751 45.848 45.100 -0.006 0.000 0.683 180 G HN 0.405 nan 8.290 nan 0.000 0.527 181 K N -0.834 119.561 120.400 -0.008 0.000 2.228 181 K HA 0.081 4.426 4.320 0.041 0.000 0.202 181 K C 1.088 177.672 176.600 -0.025 0.000 1.051 181 K CA 0.925 57.208 56.287 -0.006 0.000 0.960 181 K CB 0.031 32.536 32.500 0.008 0.000 0.743 181 K HN 0.461 nan 8.250 nan 0.000 0.458 182 Q N -0.410 119.361 119.800 -0.049 0.000 2.421 182 Q HA 0.143 4.508 4.340 0.041 0.000 0.280 182 Q C -0.532 175.390 176.000 -0.130 0.000 1.085 182 Q CA -0.387 55.365 55.803 -0.085 0.000 0.807 182 Q CB 1.991 30.672 28.738 -0.095 0.000 1.405 182 Q HN -0.055 nan 8.270 nan 0.000 0.419 183 D N 0.206 120.484 120.400 -0.203 0.000 2.324 183 D HA 0.278 4.943 4.640 0.041 0.000 0.212 183 D C 0.249 176.327 176.300 -0.369 0.000 0.984 183 D CA 0.820 54.618 54.000 -0.337 0.000 0.885 183 D CB 1.223 41.665 40.800 -0.597 0.000 0.996 183 D HN 0.364 nan 8.370 nan 0.000 0.505 184 I N 0.677 121.048 120.570 -0.331 0.000 2.619 184 I HA 0.279 4.474 4.170 0.041 0.000 0.292 184 I C -1.191 174.709 176.117 -0.361 0.000 1.100 184 I CA -0.775 60.303 61.300 -0.371 0.000 1.043 184 I CB 3.325 41.068 38.000 -0.428 0.000 1.239 184 I HN -0.413 nan 8.210 nan 0.000 0.420 185 V N 5.807 125.476 119.914 -0.409 0.000 2.612 185 V HA 0.380 4.525 4.120 0.041 0.000 0.301 185 V C -0.796 175.064 176.094 -0.389 0.000 1.059 185 V CA -0.581 61.526 62.300 -0.322 0.000 0.886 185 V CB 1.856 33.560 31.823 -0.199 0.000 1.007 185 V HN 0.392 nan 8.190 nan 0.000 0.426 186 F N 3.545 123.393 119.950 -0.170 0.000 2.445 186 F HA 0.693 5.244 4.527 0.040 0.000 0.359 186 F C 0.748 176.448 175.800 -0.166 0.000 1.101 186 F CA 0.011 57.893 58.000 -0.196 0.000 1.177 186 F CB 1.188 40.030 39.000 -0.264 0.000 1.110 186 F HN 0.584 nan 8.300 nan 0.000 0.522 187 A N 2.631 125.444 122.820 -0.012 0.000 2.374 187 A HA 0.961 5.305 4.320 0.041 0.000 0.317 187 A C 0.044 177.601 177.584 -0.045 0.000 1.094 187 A CA 0.061 52.070 52.037 -0.046 0.000 0.765 187 A CB 1.502 20.447 19.000 -0.091 0.000 1.268 187 A HN 1.038 nan 8.150 nan 0.000 0.438 188 G N -0.570 108.207 108.800 -0.038 0.000 2.491 188 G HA2 0.677 4.662 3.960 0.041 0.000 0.183 188 G HA3 0.677 4.662 3.960 0.041 0.000 0.183 188 G C -0.091 174.802 174.900 -0.013 0.000 1.221 188 G CA 0.443 45.518 45.100 -0.041 0.000 0.996 188 G HN 2.440 nan 8.290 nan 0.000 0.474 189 G N -2.074 106.724 108.800 -0.003 0.000 2.342 189 G HA2 0.812 4.796 3.960 0.041 0.000 0.297 189 G HA3 0.812 4.796 3.960 0.041 0.000 0.297 189 G C -0.477 174.452 174.900 0.048 0.000 1.313 189 G CA 0.761 45.877 45.100 0.027 0.000 0.830 189 G HN 2.137 nan 8.290 nan 0.000 0.506 190 G N -1.309 107.536 108.800 0.075 0.000 2.692 190 G HA2 0.692 4.676 3.960 0.041 0.000 0.291 190 G HA3 0.692 4.676 3.960 0.041 0.000 0.291 190 G C -1.913 173.062 174.900 0.125 0.000 1.423 190 G CA -0.295 44.880 45.100 0.125 0.000 0.843 190 G HN 0.707 nan 8.290 nan 0.000 0.486 191 E N -0.330 119.981 120.200 0.184 0.000 2.321 191 E HA 0.344 4.718 4.350 0.041 0.000 0.281 191 E C -0.327 176.404 176.600 0.217 0.000 0.910 191 E CA -0.657 55.831 56.400 0.147 0.000 0.770 191 E CB 1.527 31.278 29.700 0.085 0.000 1.225 191 E HN 0.708 nan 8.360 nan 0.000 0.417 192 E N 3.080 123.366 120.200 0.143 0.000 2.345 192 E HA 0.438 4.812 4.350 0.041 0.000 0.259 192 E C -0.779 175.882 176.600 0.102 0.000 1.117 192 E CA -0.856 55.620 56.400 0.127 0.000 0.913 192 E CB 1.175 30.902 29.700 0.046 0.000 1.057 192 E HN 0.240 nan 8.360 nan 0.000 0.432 193 L N 2.361 123.620 121.223 0.059 0.000 2.343 193 L HA 0.447 4.812 4.340 0.041 0.000 0.278 193 L C -1.327 175.601 176.870 0.098 0.000 0.996 193 L CA -0.413 54.425 54.840 -0.002 0.000 0.831 193 L CB 0.771 42.644 42.059 -0.310 0.000 1.232 193 L HN 0.925 nan 8.230 nan 0.000 0.413 194 C N 2.181 121.599 119.300 0.197 0.000 3.241 194 C HA 0.404 4.889 4.460 0.041 0.000 0.348 194 C C 1.120 176.218 174.990 0.181 0.000 1.180 194 C CA -1.085 58.044 59.018 0.184 0.000 1.273 194 C CB 0.582 28.289 27.740 -0.055 0.000 1.620 194 C HN 1.044 nan 8.230 nan 0.000 0.510 195 W N 1.187 122.601 121.300 0.190 0.000 2.350 195 W HA -0.043 4.670 4.660 0.088 0.000 0.289 195 W C 1.050 177.634 176.519 0.108 0.000 1.215 195 W CA 1.948 59.365 57.345 0.121 0.000 1.236 195 W CB -1.049 28.440 29.460 0.049 0.000 1.130 195 W HN 0.897 nan 8.180 nan 0.000 0.541 196 E N 0.852 120.466 120.200 -0.977 0.000 2.086 196 E HA -0.283 4.092 4.350 0.041 0.000 0.200 196 E C 2.353 178.798 176.600 -0.259 0.000 1.012 196 E CA 2.897 58.723 56.400 -0.958 0.000 0.812 196 E CB -0.701 28.433 29.700 -0.944 0.000 0.743 196 E HN 0.382 nan 8.360 nan 0.000 0.453 197 M N -0.532 119.009 119.600 -0.097 0.000 2.325 197 M HA 0.087 4.592 4.480 0.041 0.000 0.265 197 M C 2.084 178.537 176.300 0.255 0.000 1.094 197 M CA 1.309 56.655 55.300 0.077 0.000 1.161 197 M CB 0.134 32.814 32.600 0.134 0.000 1.358 197 M HN 0.147 nan 8.290 nan 0.000 0.446 198 A N 0.302 123.295 122.820 0.289 0.000 1.933 198 A HA -0.207 4.137 4.320 0.041 0.000 0.218 198 A C 2.343 180.117 177.584 0.317 0.000 1.175 198 A CA 1.672 53.931 52.037 0.369 0.000 0.628 198 A CB -1.696 17.488 19.000 0.307 0.000 0.814 198 A HN 0.874 nan 8.150 nan 0.000 0.444 199 C N -0.398 119.065 119.300 0.272 0.000 2.419 199 C HA -0.046 4.438 4.460 0.041 0.000 0.281 199 C C 2.142 177.230 174.990 0.163 0.000 1.336 199 C CA 1.056 60.216 59.018 0.236 0.000 1.770 199 C CB -1.503 26.429 27.740 0.321 0.000 1.929 199 C HN 0.654 nan 8.230 nan 0.000 0.509 200 E N 0.385 120.650 120.200 0.109 0.000 2.106 200 E HA -0.087 4.288 4.350 0.041 0.000 0.192 200 E C 1.768 178.344 176.600 -0.041 0.000 0.984 200 E CA 1.449 57.838 56.400 -0.018 0.000 0.806 200 E CB -0.323 29.290 29.700 -0.145 0.000 0.750 200 E HN 0.798 nan 8.360 nan 0.000 0.458 201 F N 1.065 121.087 119.950 0.120 0.000 2.163 201 F HA -0.131 4.419 4.527 0.040 0.000 0.297 201 F C 2.260 178.088 175.800 0.047 0.000 1.094 201 F CA 0.976 59.053 58.000 0.129 0.000 1.290 201 F CB -0.022 39.041 39.000 0.105 0.000 1.017 201 F HN -0.030 nan 8.300 nan 0.000 0.483 202 D N 0.380 120.909 120.400 0.215 0.000 2.144 202 D HA -0.151 4.513 4.640 0.041 0.000 0.199 202 D C 2.199 178.550 176.300 0.085 0.000 0.984 202 D CA 1.229 55.292 54.000 0.104 0.000 0.834 202 D CB -0.240 40.614 40.800 0.089 0.000 0.955 202 D HN 0.152 nan 8.370 nan 0.000 0.465 203 A N 0.638 123.511 122.820 0.088 0.000 2.070 203 A HA -0.116 4.228 4.320 0.041 0.000 0.220 203 A C 2.190 179.803 177.584 0.048 0.000 1.159 203 A CA 1.728 53.800 52.037 0.059 0.000 0.656 203 A CB -0.781 18.250 19.000 0.050 0.000 0.800 203 A HN 0.541 nan 8.150 nan 0.000 0.453 204 M N -3.209 116.430 119.600 0.066 0.000 2.383 204 M HA 0.448 4.953 4.480 0.041 0.000 0.247 204 M C 0.980 177.323 176.300 0.071 0.000 1.117 204 M CA 0.686 56.019 55.300 0.054 0.000 0.995 204 M CB 0.094 32.721 32.600 0.046 0.000 1.480 204 M HN 0.623 nan 8.290 nan 0.000 0.485 205 G N 1.038 109.881 108.800 0.073 0.000 2.176 205 G HA2 -0.276 3.709 3.960 0.041 0.000 0.252 205 G HA3 -0.276 3.709 3.960 0.041 0.000 0.252 205 G C 0.745 175.693 174.900 0.081 0.000 1.024 205 G CA 0.415 45.552 45.100 0.061 0.000 0.755 205 G HN 0.770 nan 8.290 nan 0.000 0.507 206 A N -0.990 121.902 122.820 0.121 0.000 2.072 206 A HA 0.624 4.969 4.320 0.041 0.000 0.216 206 A C 1.322 178.824 177.584 -0.136 0.000 1.156 206 A CA 0.841 52.967 52.037 0.148 0.000 0.701 206 A CB 0.108 19.369 19.000 0.435 0.000 0.816 206 A HN 0.678 nan 8.150 nan 0.000 0.458 207 L N -0.223 120.868 121.223 -0.219 0.000 2.360 207 L HA 0.364 4.729 4.340 0.041 0.000 0.271 207 L C 0.701 177.494 176.870 -0.128 0.000 1.057 207 L CA -0.587 54.045 54.840 -0.347 0.000 0.803 207 L CB 1.479 43.355 42.059 -0.305 0.000 1.207 207 L HN 0.141 nan 8.230 nan 0.000 0.445 208 S N 0.012 115.661 115.700 -0.085 0.000 2.549 208 S HA 0.167 4.661 4.470 0.041 0.000 0.283 208 S C 0.714 175.314 174.600 0.000 0.000 1.320 208 S CA 0.155 58.375 58.200 0.033 0.000 1.058 208 S CB 0.437 63.702 63.200 0.107 0.000 0.882 208 S HN 0.831 nan 8.310 nan 0.000 0.498 209 T N 1.473 116.023 114.554 -0.006 0.000 3.041 209 T HA 0.320 4.694 4.350 0.041 0.000 0.276 209 T C 0.767 175.389 174.700 -0.132 0.000 0.948 209 T CA -0.514 61.530 62.100 -0.093 0.000 0.885 209 T CB 0.043 68.850 68.868 -0.101 0.000 1.175 209 T HN 0.571 nan 8.240 nan 0.000 0.529 210 K N 0.638 120.941 120.400 -0.162 0.000 2.404 210 K HA 0.205 4.549 4.320 0.041 0.000 0.194 210 K C -0.312 175.914 176.600 -0.623 0.000 1.023 210 K CA 0.283 56.323 56.287 -0.412 0.000 1.094 210 K CB 0.179 32.342 32.500 -0.562 0.000 0.841 210 K HN 0.532 nan 8.250 nan 0.000 0.523 211 Y N 0.390 120.683 120.300 -0.011 0.000 2.713 211 Y HA 0.238 4.811 4.550 0.039 0.000 0.269 211 Y C 1.049 176.967 175.900 0.029 0.000 1.106 211 Y CA -0.629 57.477 58.100 0.010 0.000 1.174 211 Y CB 0.051 38.524 38.460 0.021 0.000 1.186 211 Y HN -0.040 nan 8.280 nan 0.000 0.555 212 N N 0.660 119.415 118.700 0.091 0.000 2.289 212 N HA -0.154 4.611 4.740 0.041 0.000 0.184 212 N C 0.880 176.505 175.510 0.192 0.000 1.016 212 N CA 1.361 54.502 53.050 0.151 0.000 0.872 212 N CB 0.067 38.607 38.487 0.088 0.000 0.973 212 N HN 0.456 nan 8.380 nan 0.000 0.433 213 D N -0.218 120.247 120.400 0.108 0.000 2.269 213 D HA -0.035 4.629 4.640 0.041 0.000 0.208 213 D C 0.546 176.893 176.300 0.078 0.000 0.963 213 D CA 0.926 54.964 54.000 0.063 0.000 0.864 213 D CB 0.032 40.847 40.800 0.025 0.000 0.936 213 D HN 0.324 nan 8.370 nan 0.000 0.505 214 T N -2.269 112.360 114.554 0.126 0.000 3.410 214 T HA 0.342 4.716 4.350 0.041 0.000 0.328 214 T C -2.312 172.473 174.700 0.141 0.000 1.567 214 T CA -1.745 60.427 62.100 0.121 0.000 1.626 214 T CB 1.904 70.846 68.868 0.123 0.000 0.939 214 T HN -0.285 nan 8.240 nan 0.000 0.656 215 P HA -0.189 nan 4.420 nan 0.000 0.217 215 P C 1.347 178.707 177.300 0.099 0.000 1.158 215 P CA 1.410 64.600 63.100 0.150 0.000 0.887 215 P CB 0.136 31.945 31.700 0.182 0.000 0.792 216 E N -0.820 119.425 120.200 0.074 0.000 2.472 216 E HA -0.118 4.256 4.350 0.041 0.000 0.200 216 E C 1.357 177.957 176.600 -0.000 0.000 1.046 216 E CA 0.630 57.053 56.400 0.038 0.000 0.871 216 E CB -0.180 29.540 29.700 0.033 0.000 0.806 216 E HN 0.378 nan 8.360 nan 0.000 0.533 217 K N -0.402 119.991 120.400 -0.011 0.000 2.358 217 K HA 0.214 4.559 4.320 0.041 0.000 0.200 217 K C 1.709 178.138 176.600 -0.286 0.000 1.030 217 K CA 0.271 56.495 56.287 -0.106 0.000 1.097 217 K CB 0.858 33.321 32.500 -0.062 0.000 0.862 217 K HN -0.019 nan 8.250 nan 0.000 0.534 218 A N 1.514 124.249 122.820 -0.142 0.000 1.858 218 A HA -0.080 4.264 4.320 0.041 0.000 0.216 218 A C 1.503 178.989 177.584 -0.162 0.000 1.190 218 A CA 1.260 53.215 52.037 -0.136 0.000 0.617 218 A CB -0.240 18.813 19.000 0.089 0.000 0.827 218 A HN 0.158 nan 8.150 nan 0.000 0.443 219 S N 0.581 116.235 115.700 -0.077 0.000 2.405 219 S HA 0.375 4.870 4.470 0.041 0.000 0.291 219 S C 0.362 174.898 174.600 -0.106 0.000 1.137 219 S CA -0.540 57.629 58.200 -0.053 0.000 1.061 219 S CB -0.245 62.950 63.200 -0.008 0.000 1.001 219 S HN 0.483 nan 8.310 nan 0.000 0.507 220 R N 2.714 123.140 120.500 -0.124 0.000 2.701 220 R HA 0.231 4.596 4.340 0.041 0.000 0.281 220 R C -0.588 175.644 176.300 -0.114 0.000 1.367 220 R CA -0.659 55.368 56.100 -0.121 0.000 1.510 220 R CB -0.670 29.532 30.300 -0.162 0.000 1.306 220 R HN 0.371 nan 8.270 nan 0.000 0.682 221 T N 1.662 116.102 114.554 -0.190 0.000 2.891 221 T HA -0.105 4.270 4.350 0.041 0.000 0.296 221 T C 0.194 174.676 174.700 -0.362 0.000 1.025 221 T CA 1.005 62.858 62.100 -0.411 0.000 1.149 221 T CB -0.194 68.280 68.868 -0.656 0.000 1.007 221 T HN 0.659 nan 8.240 nan 0.000 0.528 222 Y N -1.529 118.782 120.300 0.019 0.000 4.779 222 Y HA -0.266 4.310 4.550 0.042 0.000 0.284 222 Y C 0.846 176.755 175.900 0.014 0.000 0.973 222 Y CA 0.541 58.652 58.100 0.018 0.000 1.792 222 Y CB -1.512 36.958 38.460 0.016 0.000 1.120 222 Y HN 0.702 nan 8.280 nan 0.000 0.450 223 D N 1.181 121.644 120.400 0.104 0.000 2.389 223 D HA 0.464 5.129 4.640 0.041 0.000 0.247 223 D C 1.144 177.476 176.300 0.053 0.000 1.128 223 D CA 0.804 54.855 54.000 0.085 0.000 0.884 223 D CB 1.367 42.203 40.800 0.059 0.000 1.194 223 D HN 0.271 nan 8.370 nan 0.000 0.441 224 A N 3.346 126.169 122.820 0.005 0.000 2.131 224 A HA -0.178 4.166 4.320 0.041 0.000 0.220 224 A C 0.958 178.323 177.584 -0.365 0.000 1.158 224 A CA 1.354 53.285 52.037 -0.176 0.000 0.665 224 A CB -0.541 18.303 19.000 -0.260 0.000 0.795 224 A HN 0.782 nan 8.150 nan 0.000 0.460 225 H N -0.910 118.215 119.070 0.092 0.000 2.475 225 H HA 0.186 4.766 4.556 0.040 0.000 0.276 225 H C 0.538 175.970 175.328 0.172 0.000 1.126 225 H CA -0.360 55.771 56.048 0.139 0.000 1.023 225 H CB 0.132 30.005 29.762 0.184 0.000 1.669 225 H HN 0.589 nan 8.280 nan 0.000 0.573 226 R N 1.572 122.162 120.500 0.150 0.000 2.694 226 R HA 0.032 4.396 4.340 0.041 0.000 0.268 226 R C -0.551 175.851 176.300 0.170 0.000 1.061 226 R CA 0.331 56.501 56.100 0.117 0.000 1.133 226 R CB 0.541 30.868 30.300 0.046 0.000 1.020 226 R HN 0.249 nan 8.270 nan 0.000 0.475 227 D N 0.821 121.336 120.400 0.193 0.000 2.940 227 D HA 0.234 4.898 4.640 0.041 0.000 0.366 227 D C -0.026 176.347 176.300 0.121 0.000 1.446 227 D CA 0.069 54.168 54.000 0.165 0.000 0.780 227 D CB 0.319 41.234 40.800 0.192 0.000 1.206 227 D HN 0.935 nan 8.370 nan 0.000 0.454 228 G N 0.447 109.318 108.800 0.119 0.000 2.459 228 G HA2 0.203 4.187 3.960 0.041 0.000 0.685 228 G HA3 0.203 4.187 3.960 0.041 0.000 0.685 228 G C -0.609 174.367 174.900 0.126 0.000 1.303 228 G CA -0.690 44.474 45.100 0.107 0.000 0.907 228 G HN 0.363 nan 8.290 nan 0.000 0.632 229 F N -0.472 119.520 119.950 0.069 0.000 2.370 229 F HA 0.811 5.357 4.527 0.031 0.000 0.319 229 F C 0.236 176.059 175.800 0.038 0.000 1.129 229 F CA -1.478 56.547 58.000 0.042 0.000 1.109 229 F CB 1.392 40.431 39.000 0.065 0.000 1.262 229 F HN 0.410 nan 8.300 nan 0.000 0.534 230 V N 4.672 124.771 119.914 0.308 0.000 2.333 230 V HA 0.243 4.388 4.120 0.041 0.000 0.274 230 V C 0.314 176.616 176.094 0.347 0.000 1.028 230 V CA -0.797 61.617 62.300 0.189 0.000 0.851 230 V CB 0.920 32.833 31.823 0.150 0.000 1.000 230 V HN 0.845 nan 8.190 nan 0.000 0.456 231 I N 4.727 125.442 120.570 0.242 0.000 2.892 231 I HA 0.470 4.664 4.170 0.041 0.000 0.287 231 I C 0.534 176.779 176.117 0.213 0.000 1.205 231 I CA 0.652 62.128 61.300 0.293 0.000 1.409 231 I CB 0.849 38.958 38.000 0.182 0.000 1.367 231 I HN 0.791 nan 8.210 nan 0.000 0.597 232 A N 4.545 127.433 122.820 0.113 0.000 2.593 232 A HA 0.865 5.210 4.320 0.041 0.000 0.290 232 A C -0.701 176.858 177.584 -0.040 0.000 1.126 232 A CA -0.089 51.955 52.037 0.012 0.000 0.695 232 A CB 1.268 20.283 19.000 0.024 0.000 1.290 232 A HN 0.844 nan 8.150 nan 0.000 0.414 233 G N -1.699 107.029 108.800 -0.119 0.000 2.658 233 G HA2 0.935 4.919 3.960 0.041 0.000 0.292 233 G HA3 0.935 4.919 3.960 0.041 0.000 0.292 233 G C -0.112 174.646 174.900 -0.236 0.000 1.320 233 G CA -0.193 44.853 45.100 -0.089 0.000 0.933 233 G HN 2.272 nan 8.290 nan 0.000 0.476 234 G N -1.907 106.736 108.800 -0.262 0.000 2.350 234 G HA2 0.628 4.613 3.960 0.041 0.000 0.282 234 G HA3 0.628 4.613 3.960 0.041 0.000 0.282 234 G C -0.404 174.423 174.900 -0.121 0.000 1.314 234 G CA 0.233 45.026 45.100 -0.512 0.000 0.915 234 G HN 1.868 nan 8.290 nan 0.000 0.499 235 G N -1.893 106.847 108.800 -0.100 0.000 2.695 235 G HA2 1.027 5.012 3.960 0.041 0.000 0.290 235 G HA3 1.027 5.012 3.960 0.041 0.000 0.290 235 G C -0.381 174.498 174.900 -0.035 0.000 1.410 235 G CA 0.177 45.289 45.100 0.020 0.000 0.844 235 G HN 2.050 nan 8.290 nan 0.000 0.478 236 G N -1.251 107.529 108.800 -0.034 0.000 2.732 236 G HA2 0.654 4.638 3.960 0.041 0.000 0.296 236 G HA3 0.654 4.638 3.960 0.041 0.000 0.296 236 G C -1.693 173.165 174.900 -0.069 0.000 1.448 236 G CA -0.577 44.477 45.100 -0.077 0.000 0.911 236 G HN 0.872 nan 8.290 nan 0.000 0.528 237 M N 1.264 120.814 119.600 -0.083 0.000 2.365 237 M HA 0.642 5.146 4.480 0.041 0.000 0.287 237 M C -0.950 175.303 176.300 -0.078 0.000 1.154 237 M CA -0.632 54.624 55.300 -0.074 0.000 0.941 237 M CB 2.354 34.902 32.600 -0.086 0.000 1.704 237 M HN 1.114 nan 8.290 nan 0.000 0.479 238 V N 1.664 121.537 119.914 -0.068 0.000 2.914 238 V HA 0.895 5.040 4.120 0.041 0.000 0.314 238 V C -1.093 174.962 176.094 -0.066 0.000 1.084 238 V CA -0.921 61.328 62.300 -0.085 0.000 0.963 238 V CB 1.877 33.623 31.823 -0.127 0.000 1.025 238 V HN 0.592 nan 8.190 nan 0.000 0.432 239 V N 3.483 123.344 119.914 -0.088 0.000 2.334 239 V HA 0.319 4.463 4.120 0.041 0.000 0.267 239 V C 0.163 176.137 176.094 -0.199 0.000 1.040 239 V CA -0.369 61.803 62.300 -0.213 0.000 0.866 239 V CB 0.996 32.707 31.823 -0.187 0.000 1.019 239 V HN 0.722 nan 8.190 nan 0.000 0.468 240 V N 5.104 124.875 119.914 -0.239 0.000 2.432 240 V HA 0.384 4.528 4.120 0.041 0.000 0.271 240 V C 0.177 176.148 176.094 -0.205 0.000 1.046 240 V CA -0.164 62.027 62.300 -0.181 0.000 0.945 240 V CB 1.132 32.855 31.823 -0.168 0.000 0.992 240 V HN 0.945 nan 8.190 nan 0.000 0.471 241 E N 2.888 123.004 120.200 -0.140 0.000 2.317 241 E HA 0.330 4.705 4.350 0.041 0.000 0.270 241 E C -0.644 175.914 176.600 -0.070 0.000 0.885 241 E CA -0.747 55.579 56.400 -0.123 0.000 0.760 241 E CB 1.719 31.377 29.700 -0.070 0.000 1.227 241 E HN 0.711 nan 8.360 nan 0.000 0.434 242 E N 3.730 123.889 120.200 -0.068 0.000 2.384 242 E HA -0.039 4.335 4.350 0.041 0.000 0.266 242 E C 0.842 177.458 176.600 0.027 0.000 1.012 242 E CA -0.145 56.242 56.400 -0.023 0.000 0.901 242 E CB 1.056 30.741 29.700 -0.025 0.000 0.967 242 E HN 0.596 nan 8.360 nan 0.000 0.435 243 L N 5.574 126.803 121.223 0.011 0.000 1.978 243 L HA -0.250 4.115 4.340 0.041 0.000 0.218 243 L C 1.912 178.794 176.870 0.020 0.000 1.075 243 L CA 2.015 56.860 54.840 0.009 0.000 0.767 243 L CB -0.519 41.539 42.059 -0.002 0.000 0.890 243 L HN 0.583 nan 8.230 nan 0.000 0.434 244 E N -1.086 119.131 120.200 0.027 0.000 2.160 244 E HA -0.266 4.108 4.350 0.041 0.000 0.195 244 E C 2.204 178.819 176.600 0.026 0.000 0.991 244 E CA 1.348 57.760 56.400 0.020 0.000 0.810 244 E CB -0.601 29.113 29.700 0.023 0.000 0.742 244 E HN 0.695 nan 8.360 nan 0.000 0.466 245 H N 0.332 119.385 119.070 -0.028 0.000 2.326 245 H HA 0.003 4.584 4.556 0.041 0.000 0.301 245 H C 1.907 177.217 175.328 -0.030 0.000 1.081 245 H CA 1.558 57.589 56.048 -0.028 0.000 1.334 245 H CB 0.241 29.982 29.762 -0.036 0.000 1.385 245 H HN 0.129 nan 8.280 nan 0.000 0.504 246 A N 1.344 124.205 122.820 0.069 0.000 1.865 246 A HA -0.151 4.194 4.320 0.041 0.000 0.217 246 A C 2.818 180.376 177.584 -0.044 0.000 1.191 246 A CA 1.618 53.664 52.037 0.014 0.000 0.623 246 A CB -1.035 17.971 19.000 0.010 0.000 0.826 246 A HN 0.413 nan 8.150 nan 0.000 0.444 247 L N -0.719 120.479 121.223 -0.041 0.000 2.083 247 L HA -0.197 4.167 4.340 0.041 0.000 0.209 247 L C 3.045 179.876 176.870 -0.066 0.000 1.083 247 L CA 1.040 55.851 54.840 -0.048 0.000 0.752 247 L CB -0.640 41.397 42.059 -0.037 0.000 0.899 247 L HN 0.437 nan 8.230 nan 0.000 0.433 248 A N 1.261 124.025 122.820 -0.094 0.000 1.933 248 A HA -0.203 4.141 4.320 0.041 0.000 0.218 248 A C 2.302 179.813 177.584 -0.121 0.000 1.175 248 A CA 1.861 53.831 52.037 -0.113 0.000 0.628 248 A CB -0.497 18.411 19.000 -0.154 0.000 0.814 248 A HN 0.598 nan 8.150 nan 0.000 0.444 249 R N -1.687 118.724 120.500 -0.149 0.000 2.334 249 R HA 0.371 4.736 4.340 0.041 0.000 0.216 249 R C 1.052 177.317 176.300 -0.058 0.000 0.905 249 R CA 0.639 56.674 56.100 -0.110 0.000 1.064 249 R CB -0.476 29.745 30.300 -0.131 0.000 1.046 249 R HN 0.736 nan 8.270 nan 0.000 0.508 250 G N 0.845 109.613 108.800 -0.053 0.000 2.176 250 G HA2 -0.337 3.648 3.960 0.041 0.000 0.252 250 G HA3 -0.337 3.648 3.960 0.041 0.000 0.252 250 G C 0.363 175.253 174.900 -0.016 0.000 1.024 250 G CA 0.102 45.183 45.100 -0.032 0.000 0.755 250 G HN 0.714 nan 8.290 nan 0.000 0.507 251 A N 0.187 122.997 122.820 -0.016 0.000 2.507 251 A HA 0.459 4.803 4.320 0.041 0.000 0.235 251 A C 0.730 178.318 177.584 0.006 0.000 1.070 251 A CA 0.454 52.497 52.037 0.010 0.000 0.768 251 A CB 0.131 19.139 19.000 0.013 0.000 1.011 251 A HN 1.181 nan 8.150 nan 0.000 0.502 252 H N 2.118 121.140 119.070 -0.080 0.000 2.604 252 H HA 0.420 5.000 4.556 0.040 0.000 0.306 252 H C -0.928 174.293 175.328 -0.178 0.000 1.075 252 H CA -0.287 55.671 56.048 -0.149 0.000 1.357 252 H CB 0.347 29.987 29.762 -0.204 0.000 1.426 252 H HN 0.469 nan 8.280 nan 0.000 0.470 253 I N 6.433 126.629 120.570 -0.624 0.000 2.331 253 I HA -0.018 4.177 4.170 0.041 0.000 0.292 253 I C 0.322 176.065 176.117 -0.622 0.000 0.998 253 I CA -0.507 60.529 61.300 -0.440 0.000 1.267 253 I CB 0.975 38.845 38.000 -0.216 0.000 1.386 253 I HN 0.646 nan 8.210 nan 0.000 0.476 254 Y N 5.018 125.134 120.300 -0.307 0.000 2.138 254 Y HA 0.252 4.827 4.550 0.043 0.000 0.286 254 Y C 1.227 177.049 175.900 -0.130 0.000 1.115 254 Y CA 1.127 59.120 58.100 -0.179 0.000 1.105 254 Y CB 0.063 38.498 38.460 -0.043 0.000 1.004 254 Y HN 0.635 nan 8.280 nan 0.000 0.494 255 A N -0.924 121.945 122.820 0.081 0.000 2.599 255 A HA 0.434 4.778 4.320 0.041 0.000 0.290 255 A C -1.411 176.175 177.584 0.005 0.000 1.101 255 A CA -0.783 51.267 52.037 0.022 0.000 0.674 255 A CB 1.215 20.235 19.000 0.033 0.000 1.277 255 A HN 0.101 nan 8.150 nan 0.000 0.419 256 E N 0.825 121.021 120.200 -0.006 0.000 2.204 256 E HA 0.482 4.856 4.350 0.041 0.000 0.276 256 E C -0.870 175.727 176.600 -0.005 0.000 0.974 256 E CA -0.625 55.769 56.400 -0.010 0.000 0.815 256 E CB 0.783 30.477 29.700 -0.010 0.000 1.119 256 E HN 0.523 nan 8.360 nan 0.000 0.393 257 I N 6.030 126.594 120.570 -0.010 0.000 2.329 257 I HA 0.001 4.195 4.170 0.041 0.000 0.295 257 I C 1.255 177.381 176.117 0.015 0.000 1.109 257 I CA 0.018 61.316 61.300 -0.005 0.000 1.297 257 I CB 0.445 38.431 38.000 -0.023 0.000 1.433 257 I HN 0.422 nan 8.210 nan 0.000 0.509 258 V N 2.957 122.885 119.914 0.023 0.000 3.647 258 V HA 0.480 4.625 4.120 0.041 0.000 0.279 258 V C 0.731 176.854 176.094 0.049 0.000 1.314 258 V CA 0.247 62.567 62.300 0.033 0.000 1.125 258 V CB 0.093 31.933 31.823 0.028 0.000 0.907 258 V HN 0.754 nan 8.190 nan 0.000 0.434 259 G N -0.408 108.427 108.800 0.059 0.000 2.766 259 G HA2 0.526 4.510 3.960 0.041 0.000 0.297 259 G HA3 0.526 4.510 3.960 0.041 0.000 0.297 259 G C -2.275 172.707 174.900 0.136 0.000 1.431 259 G CA -0.533 44.611 45.100 0.073 0.000 1.042 259 G HN 0.328 nan 8.290 nan 0.000 0.542 260 Y N 1.577 121.869 120.300 -0.013 0.000 2.315 260 Y HA 0.681 5.254 4.550 0.039 0.000 0.324 260 Y C -0.112 175.785 175.900 -0.006 0.000 1.062 260 Y CA -1.270 56.822 58.100 -0.013 0.000 1.159 260 Y CB 1.703 40.164 38.460 0.002 0.000 1.145 260 Y HN 0.813 nan 8.280 nan 0.000 0.442 261 G N 3.169 111.824 108.800 -0.241 0.000 2.416 261 G HA2 0.717 4.702 3.960 0.041 0.000 0.329 261 G HA3 0.717 4.702 3.960 0.041 0.000 0.329 261 G C -1.582 173.073 174.900 -0.409 0.000 1.173 261 G CA -0.624 44.271 45.100 -0.341 0.000 0.929 261 G HN 1.126 nan 8.290 nan 0.000 0.475 262 A N 1.756 124.362 122.820 -0.356 0.000 2.499 262 A HA 0.796 5.140 4.320 0.041 0.000 0.280 262 A C 0.107 177.676 177.584 -0.025 0.000 1.135 262 A CA -0.108 51.869 52.037 -0.100 0.000 0.744 262 A CB 0.989 19.921 19.000 -0.114 0.000 1.213 262 A HN 1.386 nan 8.150 nan 0.000 0.434 263 T N -1.417 113.165 114.554 0.047 0.000 2.773 263 T HA 0.870 5.244 4.350 0.041 0.000 0.278 263 T C -0.096 174.633 174.700 0.048 0.000 1.011 263 T CA -0.573 61.541 62.100 0.024 0.000 1.014 263 T CB 1.803 70.671 68.868 -0.000 0.000 1.293 263 T HN 1.151 nan 8.240 nan 0.000 0.554 264 S N -1.127 114.585 115.700 0.020 0.000 2.541 264 S HA 0.460 4.954 4.470 0.041 0.000 0.280 264 S C -0.318 174.283 174.600 0.002 0.000 1.112 264 S CA -0.611 57.601 58.200 0.021 0.000 0.925 264 S CB 1.690 64.897 63.200 0.012 0.000 1.067 264 S HN 0.711 nan 8.310 nan 0.000 0.479 265 D N 2.530 122.931 120.400 0.002 0.000 2.162 265 D HA 0.173 4.838 4.640 0.041 0.000 0.205 265 D C 1.512 177.808 176.300 -0.007 0.000 0.964 265 D CA 1.496 55.487 54.000 -0.014 0.000 0.847 265 D CB -0.455 40.334 40.800 -0.017 0.000 0.988 265 D HN 1.019 nan 8.370 nan 0.000 0.480 266 G N 0.109 108.910 108.800 0.003 0.000 2.305 266 G HA2 -0.151 3.833 3.960 0.041 0.000 0.287 266 G HA3 -0.151 3.833 3.960 0.041 0.000 0.287 266 G C 0.684 175.583 174.900 -0.001 0.000 1.036 266 G CA 0.962 46.063 45.100 0.002 0.000 0.887 266 G HN 0.607 nan 8.290 nan 0.000 0.505 267 A N -1.103 121.716 122.820 -0.001 0.000 1.857 267 A HA 0.662 5.007 4.320 0.041 0.000 0.192 267 A C 0.489 178.072 177.584 -0.001 0.000 2.203 267 A CA 0.862 52.897 52.037 -0.004 0.000 1.377 267 A CB 0.636 19.630 19.000 -0.010 0.000 0.976 267 A HN 0.297 nan 8.150 nan 0.000 0.594 268 D N -0.150 120.250 120.400 -0.000 0.000 2.350 268 D HA 0.527 5.192 4.640 0.041 0.000 0.238 268 D C -0.586 175.716 176.300 0.003 0.000 0.989 268 D CA -0.301 53.697 54.000 -0.004 0.000 0.921 268 D CB 1.319 42.113 40.800 -0.010 0.000 1.297 268 D HN 0.202 nan 8.370 nan 0.000 0.490 269 M N 0.492 120.082 119.600 -0.015 0.000 2.368 269 M HA 0.101 4.605 4.480 0.041 0.000 0.311 269 M C 1.419 177.655 176.300 -0.106 0.000 1.168 269 M CA -0.543 54.743 55.300 -0.024 0.000 1.044 269 M CB 1.522 34.098 32.600 -0.040 0.000 1.506 269 M HN 0.458 nan 8.290 nan 0.000 0.475 270 V N -1.974 117.791 119.914 -0.248 0.000 1.760 270 V HA -0.282 3.862 4.120 0.041 0.000 0.061 270 V C -0.120 175.892 176.094 -0.137 0.000 0.458 270 V CA 1.517 63.488 62.300 -0.549 0.000 1.448 270 V CB -2.738 28.698 31.823 -0.644 0.000 1.714 270 V HN 1.136 nan 8.190 nan 0.000 0.815 271 A N 0.275 123.087 122.820 -0.013 0.000 2.408 271 A HA 0.876 5.220 4.320 0.041 0.000 0.295 271 A C -2.410 175.199 177.584 0.042 0.000 1.040 271 A CA -1.044 51.014 52.037 0.035 0.000 0.707 271 A CB 1.624 20.628 19.000 0.007 0.000 1.235 271 A HN 0.473 nan 8.150 nan 0.000 0.418 272 P HA 0.204 nan 4.420 nan 0.000 0.278 272 P C 0.707 177.984 177.300 -0.039 0.000 1.238 272 P CA -0.089 62.999 63.100 -0.020 0.000 0.794 272 P CB 1.596 33.258 31.700 -0.063 0.000 0.955 273 S N 0.906 116.567 115.700 -0.065 0.000 2.486 273 S HA 0.223 4.717 4.470 0.041 0.000 0.220 273 S C 1.555 176.113 174.600 -0.069 0.000 1.011 273 S CA 0.807 58.975 58.200 -0.053 0.000 0.921 273 S CB -0.837 62.336 63.200 -0.045 0.000 0.785 273 S HN 0.729 nan 8.310 nan 0.000 0.517 274 G N 1.548 110.277 108.800 -0.117 0.000 3.206 274 G HA2 -0.296 3.688 3.960 0.041 0.000 0.217 274 G HA3 -0.296 3.688 3.960 0.041 0.000 0.217 274 G C -0.039 174.796 174.900 -0.107 0.000 1.350 274 G CA 0.208 45.240 45.100 -0.113 0.000 0.836 274 G HN 0.633 nan 8.290 nan 0.000 0.548 275 E N 2.470 122.624 120.200 -0.076 0.000 2.384 275 E HA 0.417 4.791 4.350 0.041 0.000 0.266 275 E C 1.334 177.887 176.600 -0.077 0.000 1.012 275 E CA 1.443 57.805 56.400 -0.063 0.000 0.901 275 E CB 0.431 30.104 29.700 -0.044 0.000 0.967 275 E HN 1.628 nan 8.360 nan 0.000 0.435 276 G N 3.850 112.606 108.800 -0.072 0.000 2.604 276 G HA2 -0.312 3.673 3.960 0.041 0.000 0.205 276 G HA3 -0.312 3.673 3.960 0.041 0.000 0.205 276 G C 1.030 175.881 174.900 -0.082 0.000 1.186 276 G CA 0.498 45.556 45.100 -0.069 0.000 0.753 276 G HN 0.741 nan 8.290 nan 0.000 0.526 277 A N 0.325 123.052 122.820 -0.153 0.000 2.016 277 A HA 0.501 4.846 4.320 0.041 0.000 0.217 277 A C 2.530 180.087 177.584 -0.046 0.000 1.162 277 A CA 2.473 54.420 52.037 -0.149 0.000 0.662 277 A CB -0.336 18.404 19.000 -0.434 0.000 0.812 277 A HN 1.101 nan 8.150 nan 0.000 0.450 278 V N -0.056 119.814 119.914 -0.073 0.000 2.427 278 V HA -0.200 3.944 4.120 0.041 0.000 0.248 278 V C 2.590 178.634 176.094 -0.085 0.000 1.051 278 V CA 2.034 64.288 62.300 -0.077 0.000 1.048 278 V CB -0.690 31.088 31.823 -0.075 0.000 0.666 278 V HN 0.514 nan 8.190 nan 0.000 0.456 279 R N -1.296 119.164 120.500 -0.067 0.000 2.115 279 R HA -0.116 4.249 4.340 0.041 0.000 0.226 279 R C 2.357 178.610 176.300 -0.079 0.000 1.100 279 R CA 1.408 57.470 56.100 -0.063 0.000 0.980 279 R CB -0.687 29.588 30.300 -0.040 0.000 0.875 279 R HN 0.541 nan 8.270 nan 0.000 0.445 280 C N 0.690 119.959 119.300 -0.052 0.000 2.453 280 C HA -0.032 4.452 4.460 0.041 0.000 0.277 280 C C 2.549 177.497 174.990 -0.070 0.000 1.262 280 C CA 0.796 59.790 59.018 -0.040 0.000 1.718 280 C CB -0.598 27.173 27.740 0.052 0.000 2.031 280 C HN 0.450 nan 8.230 nan 0.000 0.480 281 M N 0.171 119.738 119.600 -0.055 0.000 2.099 281 M HA -0.131 4.373 4.480 0.041 0.000 0.262 281 M C 2.293 178.485 176.300 -0.180 0.000 1.067 281 M CA 1.839 57.090 55.300 -0.083 0.000 1.124 281 M CB -0.405 32.150 32.600 -0.074 0.000 1.353 281 M HN 0.336 nan 8.290 nan 0.000 0.410 282 K N -0.114 120.154 120.400 -0.220 0.000 2.103 282 K HA -0.172 4.173 4.320 0.041 0.000 0.207 282 K C 1.964 178.249 176.600 -0.524 0.000 1.048 282 K CA 1.405 57.521 56.287 -0.284 0.000 0.930 282 K CB -0.243 32.143 32.500 -0.190 0.000 0.716 282 K HN 0.365 nan 8.250 nan 0.000 0.444 283 M N 0.370 119.693 119.600 -0.462 0.000 2.159 283 M HA -0.142 4.363 4.480 0.041 0.000 0.263 283 M C 2.098 178.116 176.300 -0.470 0.000 1.063 283 M CA 1.511 56.444 55.300 -0.613 0.000 1.110 283 M CB -0.080 32.379 32.600 -0.235 0.000 1.374 283 M HN 0.211 nan 8.290 nan 0.000 0.411 284 A N -0.052 122.609 122.820 -0.265 0.000 2.015 284 A HA -0.115 4.229 4.320 0.041 0.000 0.219 284 A C 1.827 179.344 177.584 -0.112 0.000 1.163 284 A CA 1.101 53.061 52.037 -0.128 0.000 0.646 284 A CB -0.390 18.576 19.000 -0.057 0.000 0.806 284 A HN 0.509 nan 8.150 nan 0.000 0.448 285 M N 0.233 119.722 119.600 -0.185 0.000 2.558 285 M HA 0.076 4.581 4.480 0.041 0.000 0.255 285 M C -0.103 176.174 176.300 -0.039 0.000 1.113 285 M CA 0.137 55.378 55.300 -0.098 0.000 1.097 285 M CB -1.096 31.445 32.600 -0.099 0.000 1.426 285 M HN 0.323 nan 8.290 nan 0.000 0.488 286 H N 0.747 119.811 119.070 -0.010 0.000 3.034 286 H HA 0.233 4.813 4.556 0.041 0.000 0.324 286 H C 1.586 176.916 175.328 0.003 0.000 1.015 286 H CA 1.267 57.310 56.048 -0.008 0.000 1.429 286 H CB -0.016 29.739 29.762 -0.013 0.000 1.429 286 H HN 0.545 nan 8.280 nan 0.000 0.585 287 G N 2.208 111.087 108.800 0.132 0.000 2.347 287 G HA2 -0.311 3.673 3.960 0.041 0.000 0.247 287 G HA3 -0.311 3.673 3.960 0.041 0.000 0.247 287 G C 0.185 175.118 174.900 0.056 0.000 1.037 287 G CA 0.314 45.459 45.100 0.076 0.000 0.622 287 G HN 0.604 nan 8.290 nan 0.000 0.521 288 V N 1.958 121.906 119.914 0.056 0.000 2.405 288 V HA 0.380 4.524 4.120 0.041 0.000 0.264 288 V C 0.416 176.538 176.094 0.046 0.000 1.048 288 V CA 0.300 62.627 62.300 0.045 0.000 0.966 288 V CB 1.452 33.301 31.823 0.044 0.000 1.015 288 V HN 0.269 nan 8.190 nan 0.000 0.477 289 D N 2.332 122.755 120.400 0.039 0.000 2.402 289 D HA 0.087 4.751 4.640 0.041 0.000 0.216 289 D C 1.014 177.335 176.300 0.035 0.000 1.128 289 D CA 0.241 54.263 54.000 0.037 0.000 0.833 289 D CB 0.903 41.720 40.800 0.029 0.000 0.971 289 D HN 0.707 nan 8.370 nan 0.000 0.503 290 T N -0.472 114.104 114.554 0.036 0.000 2.943 290 T HA 0.526 4.900 4.350 0.041 0.000 0.284 290 T C -2.378 172.348 174.700 0.042 0.000 1.015 290 T CA -1.618 60.502 62.100 0.032 0.000 1.042 290 T CB 2.138 71.021 68.868 0.025 0.000 1.055 290 T HN -0.203 nan 8.240 nan 0.000 0.500 291 P HA 0.320 nan 4.420 nan 0.000 0.274 291 P C -0.669 176.648 177.300 0.027 0.000 1.246 291 P CA -0.693 62.429 63.100 0.038 0.000 0.795 291 P CB 0.463 32.174 31.700 0.018 0.000 1.006 292 I N 2.643 123.220 120.570 0.012 0.000 2.312 292 I HA 0.047 4.241 4.170 0.041 0.000 0.291 292 I C 1.277 177.345 176.117 -0.082 0.000 1.031 292 I CA 0.133 61.414 61.300 -0.031 0.000 1.293 292 I CB 0.276 38.231 38.000 -0.075 0.000 1.403 292 I HN 0.307 nan 8.210 nan 0.000 0.484 293 D N 5.378 125.763 120.400 -0.025 0.000 2.183 293 D HA -0.097 4.568 4.640 0.041 0.000 0.205 293 D C 0.059 176.385 176.300 0.043 0.000 0.962 293 D CA 1.359 55.358 54.000 -0.002 0.000 0.849 293 D CB 0.419 41.234 40.800 0.024 0.000 0.978 293 D HN 0.476 nan 8.370 nan 0.000 0.488 294 Y N 0.216 120.456 120.300 -0.101 0.000 2.504 294 Y HA 0.479 5.053 4.550 0.040 0.000 0.344 294 Y C -1.925 173.919 175.900 -0.094 0.000 1.023 294 Y CA -1.106 56.932 58.100 -0.103 0.000 1.020 294 Y CB 1.504 39.904 38.460 -0.098 0.000 1.282 294 Y HN -0.245 nan 8.280 nan 0.000 0.454 295 L N 7.064 127.685 121.223 -1.002 0.000 2.342 295 L HA 0.452 4.817 4.340 0.041 0.000 0.276 295 L C -0.962 175.308 176.870 -1.000 0.000 0.997 295 L CA -0.487 53.890 54.840 -0.772 0.000 0.838 295 L CB 0.822 42.644 42.059 -0.396 0.000 1.224 295 L HN 0.782 nan 8.230 nan 0.000 0.416 296 N N 3.644 121.910 118.700 -0.724 0.000 2.521 296 N HA 0.094 4.858 4.740 0.041 0.000 0.236 296 N C -0.252 175.167 175.510 -0.151 0.000 1.067 296 N CA -0.219 52.644 53.050 -0.311 0.000 0.939 296 N CB 0.920 39.400 38.487 -0.011 0.000 1.201 296 N HN 0.691 nan 8.380 nan 0.000 0.511 297 S N 2.586 118.238 115.700 -0.081 0.000 2.600 297 S HA -0.010 4.484 4.470 0.041 0.000 0.265 297 S C 1.254 175.844 174.600 -0.017 0.000 1.325 297 S CA -0.206 57.998 58.200 0.005 0.000 1.002 297 S CB 1.176 64.462 63.200 0.144 0.000 0.921 297 S HN 0.698 nan 8.310 nan 0.000 0.554 298 H N 1.969 120.952 119.070 -0.145 0.000 2.428 298 H HA 0.173 4.751 4.556 0.038 0.000 0.296 298 H C 1.596 176.819 175.328 -0.176 0.000 1.062 298 H CA 0.926 56.830 56.048 -0.240 0.000 1.350 298 H CB -1.023 28.540 29.762 -0.333 0.000 1.403 298 H HN 1.028 nan 8.280 nan 0.000 0.533 299 G N 1.142 109.894 108.800 -0.079 0.000 2.500 299 G HA2 -0.304 3.680 3.960 0.041 0.000 0.309 299 G HA3 -0.304 3.680 3.960 0.041 0.000 0.309 299 G C 1.113 175.808 174.900 -0.342 0.000 0.236 299 G CA 0.975 45.946 45.100 -0.215 0.000 1.128 299 G HN 0.704 nan 8.290 nan 0.000 0.495 300 T N -1.227 113.148 114.554 -0.299 0.000 3.088 300 T HA 0.286 4.660 4.350 0.041 0.000 0.259 300 T C 1.483 176.151 174.700 -0.052 0.000 1.122 300 T CA 1.074 63.014 62.100 -0.267 0.000 1.095 300 T CB 0.214 68.964 68.868 -0.196 0.000 0.930 300 T HN 1.814 nan 8.240 nan 0.000 0.508 301 S N 0.696 116.341 115.700 -0.092 0.000 3.533 301 S HA -0.146 4.348 4.470 0.041 0.000 0.287 301 S C 0.226 174.864 174.600 0.062 0.000 1.241 301 S CA 0.724 58.896 58.200 -0.047 0.000 0.858 301 S CB -2.238 60.950 63.200 -0.020 0.000 1.033 301 S HN 1.312 nan 8.310 nan 0.000 0.619 302 T N -1.091 113.522 114.554 0.098 0.000 2.859 302 T HA 0.695 5.069 4.350 0.041 0.000 0.281 302 T C -1.252 173.516 174.700 0.114 0.000 1.005 302 T CA -1.501 60.688 62.100 0.149 0.000 1.025 302 T CB 1.695 70.703 68.868 0.234 0.000 0.977 302 T HN -0.057 nan 8.240 nan 0.000 0.458 303 P HA -0.185 nan 4.420 nan 0.000 0.216 303 P C 1.675 179.030 177.300 0.092 0.000 1.167 303 P CA 0.879 64.031 63.100 0.088 0.000 0.914 303 P CB -0.057 31.690 31.700 0.078 0.000 0.793 304 V N -0.517 119.457 119.914 0.100 0.000 2.255 304 V HA -0.112 4.033 4.120 0.041 0.000 0.243 304 V C 2.624 178.786 176.094 0.112 0.000 1.038 304 V CA 2.436 64.792 62.300 0.094 0.000 1.008 304 V CB -1.954 29.921 31.823 0.086 0.000 0.645 304 V HN 0.181 nan 8.190 nan 0.000 0.449 305 G N 0.108 108.995 108.800 0.144 0.000 2.599 305 G HA2 -0.374 3.610 3.960 0.041 0.000 0.219 305 G HA3 -0.374 3.610 3.960 0.041 0.000 0.219 305 G C 1.179 176.181 174.900 0.170 0.000 1.193 305 G CA 1.551 46.754 45.100 0.172 0.000 0.778 305 G HN 0.506 nan 8.290 nan 0.000 0.589 306 D N -0.057 120.433 120.400 0.150 0.000 2.160 306 D HA -0.171 4.494 4.640 0.041 0.000 0.189 306 D C 2.807 179.264 176.300 0.262 0.000 1.003 306 D CA 2.212 56.324 54.000 0.186 0.000 0.846 306 D CB -0.746 40.121 40.800 0.112 0.000 0.949 306 D HN 0.407 nan 8.370 nan 0.000 0.446 307 V N -1.602 118.423 119.914 0.185 0.000 3.217 307 V HA 0.062 4.206 4.120 0.041 0.000 0.264 307 V C 1.886 178.038 176.094 0.098 0.000 1.135 307 V CA 1.004 63.388 62.300 0.139 0.000 1.142 307 V CB -0.230 31.653 31.823 0.099 0.000 0.754 307 V HN -0.070 nan 8.190 nan 0.000 0.484 308 K N 1.375 121.831 120.400 0.095 0.000 2.186 308 K HA 0.003 4.348 4.320 0.041 0.000 0.202 308 K C 2.150 178.778 176.600 0.046 0.000 1.052 308 K CA 1.586 57.903 56.287 0.050 0.000 0.965 308 K CB -0.217 32.303 32.500 0.032 0.000 0.746 308 K HN 0.654 nan 8.250 nan 0.000 0.457 309 E N -0.130 120.135 120.200 0.109 0.000 2.158 309 E HA -0.071 4.303 4.350 0.041 0.000 0.191 309 E C 1.652 178.343 176.600 0.151 0.000 0.982 309 E CA 0.497 56.990 56.400 0.156 0.000 0.823 309 E CB 0.099 29.996 29.700 0.327 0.000 0.766 309 E HN 0.269 nan 8.360 nan 0.000 0.468 310 L N 0.276 121.581 121.223 0.138 0.000 2.217 310 L HA -0.045 4.320 4.340 0.041 0.000 0.211 310 L C 2.504 179.406 176.870 0.054 0.000 1.107 310 L CA 0.822 55.709 54.840 0.077 0.000 0.783 310 L CB -0.321 41.756 42.059 0.030 0.000 0.919 310 L HN 0.215 nan 8.230 nan 0.000 0.442 311 A N -0.049 122.801 122.820 0.050 0.000 1.897 311 A HA -0.072 4.273 4.320 0.041 0.000 0.215 311 A C 2.504 180.104 177.584 0.026 0.000 1.181 311 A CA 1.400 53.455 52.037 0.030 0.000 0.620 311 A CB -0.441 18.571 19.000 0.020 0.000 0.821 311 A HN 0.373 nan 8.150 nan 0.000 0.443 312 A N 0.035 122.871 122.820 0.027 0.000 1.898 312 A HA -0.057 4.287 4.320 0.041 0.000 0.216 312 A C 2.092 179.699 177.584 0.038 0.000 1.181 312 A CA 1.480 53.523 52.037 0.010 0.000 0.620 312 A CB -0.604 18.391 19.000 -0.007 0.000 0.819 312 A HN 0.466 nan 8.150 nan 0.000 0.442 313 I N -0.787 119.848 120.570 0.108 0.000 2.226 313 I HA -0.280 3.914 4.170 0.041 0.000 0.245 313 I C 2.771 179.025 176.117 0.228 0.000 1.100 313 I CA 1.284 62.716 61.300 0.221 0.000 1.374 313 I CB -0.301 37.835 38.000 0.226 0.000 1.057 313 I HN 0.283 nan 8.210 nan 0.000 0.413 314 R N 0.266 120.840 120.500 0.123 0.000 2.091 314 R HA -0.245 4.120 4.340 0.041 0.000 0.238 314 R C 2.260 178.595 176.300 0.058 0.000 1.136 314 R CA 1.773 57.928 56.100 0.093 0.000 0.959 314 R CB -0.363 29.964 30.300 0.045 0.000 0.856 314 R HN 0.265 nan 8.270 nan 0.000 0.437 315 E N 0.409 120.617 120.200 0.014 0.000 2.110 315 E HA -0.117 4.258 4.350 0.041 0.000 0.193 315 E C 1.797 178.343 176.600 -0.090 0.000 0.988 315 E CA 1.030 57.412 56.400 -0.029 0.000 0.804 315 E CB 0.045 29.723 29.700 -0.037 0.000 0.745 315 E HN 0.058 nan 8.360 nan 0.000 0.458 316 V N -0.403 119.405 119.914 -0.178 0.000 2.488 316 V HA -0.111 4.033 4.120 0.041 0.000 0.246 316 V C 1.457 177.222 176.094 -0.547 0.000 1.046 316 V CA 1.566 63.604 62.300 -0.436 0.000 1.053 316 V CB -0.389 31.009 31.823 -0.709 0.000 0.679 316 V HN 0.262 nan 8.190 nan 0.000 0.458 317 F N -0.524 119.418 119.950 -0.013 0.000 2.720 317 F HA 0.526 5.077 4.527 0.040 0.000 0.301 317 F C 1.835 177.629 175.800 -0.011 0.000 1.103 317 F CA 0.526 58.518 58.000 -0.013 0.000 1.291 317 F CB -0.182 38.807 39.000 -0.018 0.000 1.086 317 F HN 0.235 nan 8.300 nan 0.000 0.592 318 G N 1.199 110.073 108.800 0.122 0.000 2.651 318 G HA2 -0.403 3.582 3.960 0.041 0.000 0.315 318 G HA3 -0.403 3.582 3.960 0.041 0.000 0.315 318 G C 0.788 175.736 174.900 0.080 0.000 1.258 318 G CA 0.911 46.056 45.100 0.075 0.000 1.002 318 G HN 0.244 nan 8.290 nan 0.000 0.551 319 D N 1.499 121.934 120.400 0.059 0.000 2.317 319 D HA 0.070 4.734 4.640 0.041 0.000 0.211 319 D C 1.607 177.933 176.300 0.044 0.000 0.966 319 D CA 1.439 55.464 54.000 0.041 0.000 0.876 319 D CB -0.027 40.790 40.800 0.028 0.000 0.927 319 D HN 0.624 nan 8.370 nan 0.000 0.519 320 K N 0.266 120.710 120.400 0.074 0.000 2.778 320 K HA 0.337 4.681 4.320 0.041 0.000 0.238 320 K C -0.402 176.218 176.600 0.034 0.000 1.233 320 K CA -0.483 55.839 56.287 0.058 0.000 1.195 320 K CB 0.442 32.990 32.500 0.079 0.000 1.743 320 K HN -0.315 nan 8.250 nan 0.000 0.418 321 S N 2.689 118.376 115.700 -0.022 0.000 2.545 321 S HA 0.326 4.821 4.470 0.041 0.000 0.275 321 S C -1.805 172.633 174.600 -0.271 0.000 1.299 321 S CA -1.145 56.960 58.200 -0.158 0.000 1.048 321 S CB 0.159 63.315 63.200 -0.072 0.000 0.938 321 S HN 0.443 nan 8.310 nan 0.000 0.496 322 P HA 0.338 nan 4.420 nan 0.000 0.277 322 P C -0.715 176.454 177.300 -0.219 0.000 1.271 322 P CA -0.649 62.234 63.100 -0.362 0.000 0.795 322 P CB 0.421 31.804 31.700 -0.528 0.000 1.101 323 A N 0.982 123.735 122.820 -0.112 0.000 2.477 323 A HA 0.438 4.783 4.320 0.041 0.000 0.246 323 A C 0.256 177.813 177.584 -0.044 0.000 1.078 323 A CA -0.079 51.948 52.037 -0.016 0.000 0.770 323 A CB -0.797 18.257 19.000 0.090 0.000 1.011 323 A HN 0.449 nan 8.150 nan 0.000 0.494 324 I N 1.542 122.093 120.570 -0.032 0.000 2.689 324 I HA 0.588 4.782 4.170 0.041 0.000 0.299 324 I C 0.114 176.289 176.117 0.096 0.000 1.059 324 I CA -0.258 61.001 61.300 -0.069 0.000 1.055 324 I CB 2.531 40.464 38.000 -0.112 0.000 1.243 324 I HN 0.753 nan 8.210 nan 0.000 0.425 325 S N 3.653 119.444 115.700 0.151 0.000 2.543 325 S HA 0.798 5.292 4.470 0.041 0.000 0.273 325 S C -1.177 173.546 174.600 0.205 0.000 1.152 325 S CA -0.726 57.620 58.200 0.243 0.000 0.910 325 S CB 1.829 65.215 63.200 0.311 0.000 1.105 325 S HN 0.820 nan 8.310 nan 0.000 0.465 326 A N 2.741 125.669 122.820 0.180 0.000 2.412 326 A HA 0.580 4.925 4.320 0.041 0.000 0.334 326 A C 1.162 178.750 177.584 0.006 0.000 1.419 326 A CA -0.190 51.876 52.037 0.048 0.000 0.930 326 A CB -0.312 18.620 19.000 -0.113 0.000 1.149 326 A HN 1.436 nan 8.150 nan 0.000 0.515 327 T N -0.397 114.174 114.554 0.029 0.000 3.155 327 T HA -0.068 4.307 4.350 0.041 0.000 0.264 327 T C 1.305 175.975 174.700 -0.050 0.000 1.160 327 T CA 1.165 63.255 62.100 -0.016 0.000 1.075 327 T CB -0.275 68.584 68.868 -0.016 0.000 0.921 327 T HN 0.612 nan 8.240 nan 0.000 0.533 328 K N 0.834 121.190 120.400 -0.072 0.000 2.288 328 K HA 0.228 4.572 4.320 0.041 0.000 0.201 328 K C 2.586 179.143 176.600 -0.071 0.000 1.048 328 K CA 0.784 57.014 56.287 -0.094 0.000 0.956 328 K CB -0.280 32.102 32.500 -0.197 0.000 0.746 328 K HN 0.468 nan 8.250 nan 0.000 0.461 329 A N 0.732 123.504 122.820 -0.079 0.000 2.070 329 A HA -0.123 4.221 4.320 0.041 0.000 0.220 329 A C 1.935 179.492 177.584 -0.045 0.000 1.159 329 A CA 1.285 53.282 52.037 -0.066 0.000 0.656 329 A CB -0.213 18.747 19.000 -0.066 0.000 0.800 329 A HN 0.198 nan 8.150 nan 0.000 0.453 330 M N -1.513 118.056 119.600 -0.050 0.000 2.556 330 M HA -0.040 4.464 4.480 0.041 0.000 0.259 330 M C 2.448 178.722 176.300 -0.043 0.000 1.175 330 M CA 1.702 56.970 55.300 -0.053 0.000 1.202 330 M CB 0.000 32.547 32.600 -0.089 0.000 1.298 330 M HN 0.582 nan 8.290 nan 0.000 0.492 331 T N -2.074 112.451 114.554 -0.049 0.000 3.035 331 T HA 0.381 4.756 4.350 0.041 0.000 0.259 331 T C 1.012 175.726 174.700 0.023 0.000 1.078 331 T CA 0.610 62.702 62.100 -0.014 0.000 1.132 331 T CB -0.085 68.792 68.868 0.015 0.000 0.900 331 T HN 0.579 nan 8.240 nan 0.000 0.480 332 G N 0.829 109.645 108.800 0.026 0.000 2.710 332 G HA2 -0.054 3.930 3.960 0.041 0.000 0.668 332 G HA3 -0.054 3.930 3.960 0.041 0.000 0.668 332 G C -1.015 173.928 174.900 0.071 0.000 1.320 332 G CA -0.383 44.763 45.100 0.077 0.000 0.860 332 G HN 0.782 nan 8.290 nan 0.000 0.538 333 H N 0.816 119.873 119.070 -0.021 0.000 2.685 333 H HA 0.597 5.183 4.556 0.049 0.000 0.286 333 H C 1.583 176.821 175.328 -0.151 0.000 1.102 333 H CA -0.047 55.883 56.048 -0.197 0.000 1.254 333 H CB 0.656 30.093 29.762 -0.542 0.000 1.397 333 H HN 0.809 nan 8.280 nan 0.000 0.473 334 S N 4.939 120.735 115.700 0.159 0.000 2.754 334 S HA 0.119 4.613 4.470 0.041 0.000 0.223 334 S C 1.333 175.935 174.600 0.005 0.000 0.951 334 S CA 0.022 58.248 58.200 0.043 0.000 0.954 334 S CB -0.621 62.586 63.200 0.011 0.000 0.780 334 S HN 0.717 nan 8.310 nan 0.000 0.509 335 L N -0.163 121.019 121.223 -0.069 0.000 5.154 335 L HA -0.344 4.021 4.340 0.041 0.000 0.053 335 L C 2.220 179.096 176.870 0.011 0.000 3.137 335 L CA 1.426 56.133 54.840 -0.221 0.000 1.466 335 L CB -2.115 39.796 42.059 -0.248 0.000 2.980 335 L HN 0.420 nan 8.230 nan 0.000 0.938 336 G N -1.072 107.731 108.800 0.006 0.000 2.470 336 G HA2 0.079 4.064 3.960 0.041 0.000 0.220 336 G HA3 0.079 4.064 3.960 0.041 0.000 0.220 336 G C 1.270 176.185 174.900 0.025 0.000 1.121 336 G CA 1.277 46.397 45.100 0.034 0.000 0.766 336 G HN 0.860 nan 8.290 nan 0.000 0.553 337 A N 0.358 123.189 122.820 0.018 0.000 2.195 337 A HA 0.641 4.985 4.320 0.041 0.000 0.210 337 A C 2.577 180.136 177.584 -0.043 0.000 1.165 337 A CA 1.267 53.300 52.037 -0.008 0.000 0.806 337 A CB -0.233 18.766 19.000 -0.002 0.000 0.847 337 A HN 0.530 nan 8.150 nan 0.000 0.482 338 A N 0.213 123.026 122.820 -0.012 0.000 1.917 338 A HA 0.007 4.351 4.320 0.041 0.000 0.219 338 A C 2.346 179.868 177.584 -0.104 0.000 1.182 338 A CA 2.085 54.095 52.037 -0.045 0.000 0.633 338 A CB -1.337 17.659 19.000 -0.007 0.000 0.819 338 A HN 0.699 nan 8.150 nan 0.000 0.448 339 G N -1.040 107.708 108.800 -0.088 0.000 2.446 339 G HA2 -0.148 3.837 3.960 0.041 0.000 0.217 339 G HA3 -0.148 3.837 3.960 0.041 0.000 0.217 339 G C 1.658 176.463 174.900 -0.159 0.000 1.168 339 G CA 1.340 46.363 45.100 -0.128 0.000 0.771 339 G HN 0.624 nan 8.290 nan 0.000 0.551 340 V N 0.007 119.832 119.914 -0.148 0.000 2.453 340 V HA -0.095 4.050 4.120 0.041 0.000 0.247 340 V C 2.710 178.649 176.094 -0.259 0.000 1.048 340 V CA 2.417 64.615 62.300 -0.171 0.000 1.049 340 V CB -0.221 31.525 31.823 -0.127 0.000 0.672 340 V HN 0.486 nan 8.190 nan 0.000 0.457 341 Q N -0.391 119.228 119.800 -0.302 0.000 2.084 341 Q HA -0.266 4.098 4.340 0.041 0.000 0.202 341 Q C 2.172 177.579 176.000 -0.988 0.000 0.978 341 Q CA 2.310 57.790 55.803 -0.538 0.000 0.844 341 Q CB -0.111 28.387 28.738 -0.399 0.000 0.898 341 Q HN 0.718 nan 8.270 nan 0.000 0.426 342 E N -0.107 119.722 120.200 -0.617 0.000 2.274 342 E HA -0.088 4.287 4.350 0.041 0.000 0.194 342 E C 1.761 178.211 176.600 -0.249 0.000 0.996 342 E CA 0.617 56.763 56.400 -0.424 0.000 0.840 342 E CB 0.046 29.671 29.700 -0.126 0.000 0.772 342 E HN 0.327 nan 8.360 nan 0.000 0.491 343 A N 0.845 123.518 122.820 -0.246 0.000 1.930 343 A HA -0.128 4.216 4.320 0.041 0.000 0.217 343 A C 2.097 179.580 177.584 -0.168 0.000 1.175 343 A CA 0.837 52.778 52.037 -0.161 0.000 0.627 343 A CB -0.369 18.536 19.000 -0.159 0.000 0.815 343 A HN 0.146 nan 8.150 nan 0.000 0.443 344 I N -1.398 119.013 120.570 -0.265 0.000 2.252 344 I HA -0.243 3.952 4.170 0.041 0.000 0.245 344 I C 2.238 178.313 176.117 -0.069 0.000 1.102 344 I CA 1.113 62.279 61.300 -0.223 0.000 1.385 344 I CB -0.339 37.500 38.000 -0.268 0.000 1.064 344 I HN 0.373 nan 8.210 nan 0.000 0.414 345 Y N 0.598 120.876 120.300 -0.036 0.000 2.181 345 Y HA -0.181 4.394 4.550 0.041 0.000 0.288 345 Y C 2.922 178.797 175.900 -0.041 0.000 1.146 345 Y CA 0.722 58.812 58.100 -0.017 0.000 1.164 345 Y CB -1.351 37.105 38.460 -0.007 0.000 0.982 345 Y HN 0.097 nan 8.280 nan 0.000 0.515 346 S N -0.209 115.568 115.700 0.128 0.000 2.383 346 S HA -0.117 4.377 4.470 0.041 0.000 0.227 346 S C 2.017 176.632 174.600 0.026 0.000 1.026 346 S CA 0.886 59.145 58.200 0.097 0.000 0.981 346 S CB -0.452 62.817 63.200 0.114 0.000 0.818 346 S HN 0.176 nan 8.310 nan 0.000 0.472 347 L N 1.474 122.700 121.223 0.003 0.000 2.093 347 L HA 0.082 4.447 4.340 0.041 0.000 0.208 347 L C 2.012 178.922 176.870 0.067 0.000 1.085 347 L CA 1.378 56.217 54.840 -0.002 0.000 0.755 347 L CB -1.126 40.857 42.059 -0.126 0.000 0.904 347 L HN 0.316 nan 8.230 nan 0.000 0.435 348 L N -1.927 119.358 121.223 0.102 0.000 2.093 348 L HA -0.196 4.168 4.340 0.041 0.000 0.208 348 L C 2.439 179.461 176.870 0.252 0.000 1.085 348 L CA 0.985 55.986 54.840 0.270 0.000 0.755 348 L CB -0.305 41.940 42.059 0.310 0.000 0.904 348 L HN 0.259 nan 8.230 nan 0.000 0.435 349 M N -0.951 118.601 119.600 -0.080 0.000 2.254 349 M HA -0.199 4.306 4.480 0.041 0.000 0.265 349 M C 2.262 178.448 176.300 -0.190 0.000 1.066 349 M CA 1.499 56.508 55.300 -0.485 0.000 1.123 349 M CB -0.141 31.961 32.600 -0.830 0.000 1.388 349 M HN 0.246 nan 8.290 nan 0.000 0.425 350 L N -0.043 121.136 121.223 -0.074 0.000 2.093 350 L HA -0.199 4.165 4.340 0.041 0.000 0.208 350 L C 2.366 179.235 176.870 -0.002 0.000 1.085 350 L CA 1.481 56.307 54.840 -0.022 0.000 0.755 350 L CB -0.229 41.839 42.059 0.015 0.000 0.904 350 L HN 0.281 nan 8.230 nan 0.000 0.435 351 E N -0.600 119.607 120.200 0.010 0.000 2.072 351 E HA -0.188 4.186 4.350 0.041 0.000 0.190 351 E C 1.666 178.088 176.600 -0.297 0.000 0.982 351 E CA 1.311 57.638 56.400 -0.122 0.000 0.803 351 E CB 0.089 29.723 29.700 -0.110 0.000 0.755 351 E HN 0.482 nan 8.360 nan 0.000 0.453 352 H N -1.207 117.976 119.070 0.188 0.000 2.542 352 H HA 0.305 4.886 4.556 0.040 0.000 0.283 352 H C 0.432 175.900 175.328 0.234 0.000 1.059 352 H CA 0.410 56.585 56.048 0.212 0.000 1.162 352 H CB 0.500 30.416 29.762 0.256 0.000 1.539 352 H HN 0.261 nan 8.280 nan 0.000 0.543 353 G N 2.130 111.052 108.800 0.205 0.000 2.367 353 G HA2 -0.247 3.738 3.960 0.041 0.000 0.295 353 G HA3 -0.247 3.738 3.960 0.041 0.000 0.295 353 G C -0.255 174.781 174.900 0.226 0.000 1.019 353 G CA 0.796 45.980 45.100 0.140 0.000 1.224 353 G HN 0.542 nan 8.290 nan 0.000 0.510 354 F N -1.497 118.434 119.950 -0.032 0.000 2.719 354 F HA 0.786 5.337 4.527 0.040 0.000 0.309 354 F C -0.990 174.712 175.800 -0.164 0.000 1.138 354 F CA -2.192 55.767 58.000 -0.068 0.000 0.943 354 F CB 1.115 40.090 39.000 -0.042 0.000 1.304 354 F HN 0.071 nan 8.300 nan 0.000 0.445 355 I N 3.002 123.403 120.570 -0.282 0.000 2.355 355 I HA 0.611 4.805 4.170 0.041 0.000 0.288 355 I C 0.165 176.148 176.117 -0.224 0.000 0.999 355 I CA -1.006 59.981 61.300 -0.521 0.000 1.163 355 I CB 1.608 39.434 38.000 -0.290 0.000 1.316 355 I HN 0.959 nan 8.210 nan 0.000 0.454 356 A N 9.328 131.934 122.820 -0.357 0.000 2.462 356 A HA 0.480 4.825 4.320 0.041 0.000 0.243 356 A C -2.335 175.260 177.584 0.019 0.000 1.076 356 A CA -0.982 51.068 52.037 0.020 0.000 0.773 356 A CB -0.353 18.636 19.000 -0.019 0.000 1.010 356 A HN 0.416 nan 8.150 nan 0.000 0.493 357 P HA 0.151 nan 4.420 nan 0.000 0.277 357 P C -0.356 176.979 177.300 0.059 0.000 1.240 357 P CA -0.280 62.853 63.100 0.056 0.000 0.798 357 P CB 1.121 32.847 31.700 0.044 0.000 0.979 358 S N 2.054 117.803 115.700 0.081 0.000 2.464 358 S HA 0.367 4.861 4.470 0.041 0.000 0.313 358 S C 0.590 175.228 174.600 0.063 0.000 1.078 358 S CA -0.781 57.475 58.200 0.094 0.000 1.096 358 S CB -1.361 61.944 63.200 0.176 0.000 1.032 358 S HN 0.339 nan 8.310 nan 0.000 0.498 359 I N 1.735 122.321 120.570 0.027 0.000 3.021 359 I HA 0.481 4.675 4.170 0.041 0.000 0.303 359 I C 0.367 176.484 176.117 -0.000 0.000 1.044 359 I CA -0.479 60.828 61.300 0.012 0.000 1.266 359 I CB 0.377 38.374 38.000 -0.005 0.000 1.447 359 I HN 0.488 nan 8.210 nan 0.000 0.593 360 N N 1.327 120.024 118.700 -0.006 0.000 2.800 360 N HA -0.169 4.596 4.740 0.041 0.000 0.250 360 N C -0.446 175.062 175.510 -0.003 0.000 1.078 360 N CA 1.015 54.051 53.050 -0.023 0.000 0.804 360 N CB -1.523 36.923 38.487 -0.067 0.000 1.135 360 N HN 0.636 nan 8.380 nan 0.000 0.565 361 I N 1.257 121.846 120.570 0.032 0.000 2.243 361 I HA 0.029 4.223 4.170 0.041 0.000 0.297 361 I C 1.399 177.552 176.117 0.059 0.000 1.161 361 I CA 0.060 61.397 61.300 0.062 0.000 1.298 361 I CB 0.217 38.273 38.000 0.094 0.000 1.475 361 I HN 0.032 nan 8.210 nan 0.000 0.561 362 E N 2.671 122.909 120.200 0.064 0.000 2.285 362 E HA -0.161 4.213 4.350 0.041 0.000 0.194 362 E C 1.594 178.250 176.600 0.093 0.000 0.997 362 E CA 0.841 57.284 56.400 0.071 0.000 0.845 362 E CB 0.462 30.205 29.700 0.072 0.000 0.782 362 E HN 0.671 nan 8.360 nan 0.000 0.491 363 E N -0.766 119.501 120.200 0.112 0.000 2.713 363 E HA 0.171 4.545 4.350 0.041 0.000 0.201 363 E C -0.592 176.051 176.600 0.073 0.000 0.935 363 E CA -0.084 56.378 56.400 0.104 0.000 1.273 363 E CB 0.918 30.706 29.700 0.146 0.000 1.221 363 E HN -0.066 nan 8.360 nan 0.000 0.547 364 L N 2.847 124.117 121.223 0.077 0.000 2.020 364 L HA -0.135 4.230 4.340 0.041 0.000 0.595 364 L C -0.984 175.915 176.870 0.048 0.000 0.999 364 L CA -0.037 54.846 54.840 0.073 0.000 1.275 364 L CB -0.264 41.825 42.059 0.050 0.000 2.034 364 L HN 0.527 nan 8.230 nan 0.000 1.022 365 D N 4.466 124.902 120.400 0.060 0.000 2.548 365 D HA -0.048 4.617 4.640 0.041 0.000 0.231 365 D C 1.174 177.486 176.300 0.021 0.000 1.142 365 D CA 0.482 54.504 54.000 0.035 0.000 0.866 365 D CB 0.729 41.568 40.800 0.066 0.000 1.190 365 D HN 0.553 nan 8.370 nan 0.000 0.469 366 E N 2.254 122.460 120.200 0.011 0.000 2.209 366 E HA -0.229 4.145 4.350 0.041 0.000 0.196 366 E C 1.549 178.153 176.600 0.007 0.000 0.993 366 E CA 0.893 57.298 56.400 0.008 0.000 0.819 366 E CB 0.050 29.754 29.700 0.006 0.000 0.745 366 E HN 0.594 nan 8.360 nan 0.000 0.477 367 Q N -0.206 119.602 119.800 0.012 0.000 2.435 367 Q HA 0.044 4.409 4.340 0.041 0.000 0.207 367 Q C 1.465 177.460 176.000 -0.008 0.000 0.956 367 Q CA 0.638 56.447 55.803 0.009 0.000 0.917 367 Q CB 0.228 28.980 28.738 0.023 0.000 0.997 367 Q HN 0.142 nan 8.270 nan 0.000 0.497 368 A N 0.327 123.135 122.820 -0.020 0.000 2.370 368 A HA 0.374 4.718 4.320 0.041 0.000 0.238 368 A C 1.902 179.450 177.584 -0.060 0.000 1.289 368 A CA 0.537 52.532 52.037 -0.070 0.000 0.885 368 A CB -0.154 18.781 19.000 -0.108 0.000 0.961 368 A HN 0.305 nan 8.150 nan 0.000 0.499 369 A N 0.217 123.019 122.820 -0.031 0.000 1.986 369 A HA 0.087 4.432 4.320 0.041 0.000 0.220 369 A C 1.757 179.324 177.584 -0.029 0.000 1.171 369 A CA 1.311 53.335 52.037 -0.022 0.000 0.640 369 A CB -0.929 18.065 19.000 -0.010 0.000 0.811 369 A HN 0.923 nan 8.150 nan 0.000 0.451 370 G N 0.663 109.443 108.800 -0.034 0.000 2.778 370 G HA2 0.412 4.396 3.960 0.041 0.000 0.287 370 G HA3 0.412 4.396 3.960 0.041 0.000 0.287 370 G C 0.497 175.363 174.900 -0.057 0.000 0.747 370 G CA -0.496 44.584 45.100 -0.034 0.000 1.961 370 G HN 0.197 nan 8.290 nan 0.000 0.539 371 L N 1.817 123.009 121.223 -0.051 0.000 2.238 371 L HA 0.038 4.403 4.340 0.041 0.000 0.163 371 L C 1.765 178.591 176.870 -0.074 0.000 0.795 371 L CA 1.318 56.120 54.840 -0.063 0.000 1.402 371 L CB -0.676 41.360 42.059 -0.038 0.000 1.595 371 L HN 0.831 nan 8.230 nan 0.000 0.431 372 N N -1.414 117.253 118.700 -0.055 0.000 2.818 372 N HA -0.196 4.568 4.740 0.041 0.000 0.250 372 N C -0.410 175.071 175.510 -0.049 0.000 1.108 372 N CA -0.000 53.021 53.050 -0.048 0.000 0.745 372 N CB -0.633 37.818 38.487 -0.059 0.000 1.104 372 N HN 0.308 nan 8.380 nan 0.000 0.557 373 I N 1.935 122.470 120.570 -0.059 0.000 2.282 373 I HA 0.139 4.333 4.170 0.041 0.000 0.290 373 I C 0.734 176.862 176.117 0.018 0.000 1.090 373 I CA -0.590 60.684 61.300 -0.044 0.000 1.231 373 I CB 0.943 38.866 38.000 -0.128 0.000 1.434 373 I HN -0.017 nan 8.210 nan 0.000 0.487 374 V N 4.653 124.598 119.914 0.051 0.000 2.479 374 V HA 0.146 4.291 4.120 0.041 0.000 0.281 374 V C 1.114 177.247 176.094 0.066 0.000 1.031 374 V CA 0.558 62.890 62.300 0.054 0.000 1.038 374 V CB 1.015 32.872 31.823 0.056 0.000 0.981 374 V HN 0.885 nan 8.190 nan 0.000 0.478 375 T N 1.391 115.976 114.554 0.051 0.000 3.134 375 T HA 0.433 4.808 4.350 0.041 0.000 0.260 375 T C 0.162 174.885 174.700 0.039 0.000 1.027 375 T CA -0.083 62.048 62.100 0.051 0.000 0.913 375 T CB -0.076 68.821 68.868 0.047 0.000 1.046 375 T HN 0.715 nan 8.240 nan 0.000 0.553 376 E N 1.074 121.297 120.200 0.038 0.000 2.314 376 E HA 0.482 4.857 4.350 0.041 0.000 0.272 376 E C -0.940 175.685 176.600 0.043 0.000 0.884 376 E CA -0.442 55.978 56.400 0.032 0.000 0.753 376 E CB 1.939 31.654 29.700 0.025 0.000 1.213 376 E HN 0.074 nan 8.360 nan 0.000 0.432 377 T N 2.656 117.238 114.554 0.046 0.000 2.867 377 T HA 0.250 4.624 4.350 0.041 0.000 0.297 377 T C -0.435 174.311 174.700 0.076 0.000 0.989 377 T CA 0.353 62.503 62.100 0.084 0.000 1.159 377 T CB 0.101 69.000 68.868 0.051 0.000 0.928 377 T HN 0.311 nan 8.240 nan 0.000 0.538 378 T N 4.121 118.736 114.554 0.102 0.000 2.864 378 T HA 0.228 4.602 4.350 0.041 0.000 0.299 378 T C -0.389 174.370 174.700 0.098 0.000 1.011 378 T CA -0.924 61.218 62.100 0.070 0.000 0.975 378 T CB 0.964 69.854 68.868 0.037 0.000 0.962 378 T HN 0.425 nan 8.240 nan 0.000 0.448 379 D N 2.967 123.420 120.400 0.088 0.000 2.425 379 D HA 0.364 5.028 4.640 0.041 0.000 0.247 379 D C 0.455 176.793 176.300 0.064 0.000 1.147 379 D CA 0.317 54.379 54.000 0.102 0.000 0.879 379 D CB 0.840 41.678 40.800 0.064 0.000 1.179 379 D HN 0.509 nan 8.370 nan 0.000 0.456 380 R N 1.206 121.743 120.500 0.062 0.000 2.644 380 R HA 0.122 4.486 4.340 0.041 0.000 0.257 380 R C -1.500 174.815 176.300 0.024 0.000 1.082 380 R CA -0.813 55.304 56.100 0.029 0.000 0.927 380 R CB 1.015 31.320 30.300 0.008 0.000 1.258 380 R HN 0.327 nan 8.270 nan 0.000 0.459 381 E N 5.391 125.602 120.200 0.018 0.000 2.180 381 E HA 0.282 4.656 4.350 0.041 0.000 0.283 381 E C -1.070 175.532 176.600 0.003 0.000 1.061 381 E CA -0.431 55.977 56.400 0.014 0.000 0.861 381 E CB 0.721 30.429 29.700 0.013 0.000 1.056 381 E HN 0.449 nan 8.360 nan 0.000 0.407 382 L N 3.933 125.153 121.223 -0.005 0.000 2.344 382 L HA 0.416 4.780 4.340 0.041 0.000 0.272 382 L C 0.597 177.468 176.870 0.002 0.000 1.035 382 L CA -0.657 54.179 54.840 -0.006 0.000 0.807 382 L CB 1.837 43.880 42.059 -0.027 0.000 1.237 382 L HN 0.717 nan 8.230 nan 0.000 0.442 383 T N -1.704 112.855 114.554 0.009 0.000 3.115 383 T HA 0.097 4.471 4.350 0.041 0.000 0.256 383 T C 0.231 174.940 174.700 0.015 0.000 0.970 383 T CA 0.245 62.351 62.100 0.009 0.000 1.010 383 T CB 0.719 69.591 68.868 0.008 0.000 1.151 383 T HN 0.599 nan 8.240 nan 0.000 0.479 384 T N 3.096 117.663 114.554 0.022 0.000 2.881 384 T HA 0.680 5.054 4.350 0.041 0.000 0.291 384 T C -0.741 173.982 174.700 0.037 0.000 0.990 384 T CA -0.714 61.403 62.100 0.027 0.000 0.976 384 T CB 1.999 70.883 68.868 0.027 0.000 0.970 384 T HN 0.243 nan 8.240 nan 0.000 0.438 385 V N 1.186 121.126 119.914 0.044 0.000 2.823 385 V HA 0.844 4.988 4.120 0.041 0.000 0.312 385 V C -0.558 175.545 176.094 0.015 0.000 1.072 385 V CA -1.226 61.109 62.300 0.059 0.000 0.937 385 V CB 2.082 33.990 31.823 0.142 0.000 1.013 385 V HN 0.988 nan 8.190 nan 0.000 0.430 386 M N 3.213 122.788 119.600 -0.041 0.000 2.393 386 M HA 0.734 5.239 4.480 0.041 0.000 0.316 386 M C -0.935 175.307 176.300 -0.096 0.000 1.087 386 M CA -0.231 55.044 55.300 -0.041 0.000 0.937 386 M CB 2.126 34.730 32.600 0.007 0.000 1.668 386 M HN 0.930 nan 8.290 nan 0.000 0.438 387 S N 3.405 119.060 115.700 -0.074 0.000 2.561 387 S HA 0.580 5.075 4.470 0.041 0.000 0.303 387 S C -1.266 173.248 174.600 -0.144 0.000 1.110 387 S CA -0.763 57.374 58.200 -0.106 0.000 1.034 387 S CB 0.963 64.110 63.200 -0.087 0.000 1.010 387 S HN 0.853 nan 8.310 nan 0.000 0.482 388 N N 2.044 120.623 118.700 -0.202 0.000 2.443 388 N HA 0.574 5.338 4.740 0.041 0.000 0.295 388 N C -1.300 173.831 175.510 -0.632 0.000 1.076 388 N CA -0.342 52.464 53.050 -0.408 0.000 0.919 388 N CB 1.873 40.127 38.487 -0.389 0.000 1.176 388 N HN 0.452 nan 8.380 nan 0.000 0.487 389 S N 1.260 116.389 115.700 -0.952 0.000 2.619 389 S HA 0.648 5.142 4.470 0.041 0.000 0.280 389 S C -1.423 172.512 174.600 -1.109 0.000 1.150 389 S CA -0.546 57.082 58.200 -0.953 0.000 0.978 389 S CB 0.489 63.414 63.200 -0.458 0.000 1.041 389 S HN 0.310 nan 8.310 nan 0.000 0.485 390 F N 0.677 120.073 119.950 -0.924 0.000 2.603 390 F HA 0.918 5.468 4.527 0.038 0.000 0.317 390 F C 0.687 176.316 175.800 -0.284 0.000 1.066 390 F CA -0.926 56.804 58.000 -0.451 0.000 0.941 390 F CB 1.864 40.692 39.000 -0.288 0.000 1.291 390 F HN 0.671 nan 8.300 nan 0.000 0.472 391 G N 0.033 108.932 108.800 0.165 0.000 2.692 391 G HA2 0.565 4.549 3.960 0.041 0.000 0.291 391 G HA3 0.565 4.549 3.960 0.041 0.000 0.291 391 G C -1.703 173.366 174.900 0.281 0.000 1.423 391 G CA -0.780 44.400 45.100 0.133 0.000 0.843 391 G HN 0.218 nan 8.290 nan 0.000 0.486 392 F N 0.560 120.616 119.950 0.178 0.000 2.629 392 F HA 0.370 4.918 4.527 0.034 0.000 0.369 392 F C 1.697 177.560 175.800 0.106 0.000 1.125 392 F CA 1.125 59.212 58.000 0.145 0.000 1.330 392 F CB 0.648 39.741 39.000 0.155 0.000 1.071 392 F HN 1.258 nan 8.300 nan 0.000 0.595 393 G N 0.626 109.589 108.800 0.271 0.000 2.159 393 G HA2 0.087 4.072 3.960 0.041 0.000 0.227 393 G HA3 0.087 4.072 3.960 0.041 0.000 0.227 393 G C 0.798 175.769 174.900 0.119 0.000 0.986 393 G CA 0.179 45.372 45.100 0.155 0.000 0.651 393 G HN 1.885 nan 8.290 nan 0.000 0.523 394 G N -0.908 107.973 108.800 0.135 0.000 2.272 394 G HA2 0.108 4.093 3.960 0.041 0.000 0.280 394 G HA3 0.108 4.093 3.960 0.041 0.000 0.280 394 G C 0.308 175.264 174.900 0.094 0.000 1.067 394 G CA 1.348 46.500 45.100 0.086 0.000 0.902 394 G HN 1.979 nan 8.290 nan 0.000 0.500 395 T N 0.457 115.100 114.554 0.148 0.000 2.749 395 T HA 0.583 4.957 4.350 0.041 0.000 0.287 395 T C 0.041 174.903 174.700 0.269 0.000 0.970 395 T CA -0.564 61.649 62.100 0.188 0.000 0.980 395 T CB 0.310 69.297 68.868 0.198 0.000 0.924 395 T HN 0.373 nan 8.240 nan 0.000 0.456 396 N N 3.090 121.959 118.700 0.282 0.000 2.269 396 N HA 0.721 5.486 4.740 0.041 0.000 0.304 396 N C -1.257 174.376 175.510 0.205 0.000 1.072 396 N CA -0.731 52.526 53.050 0.344 0.000 0.802 396 N CB 2.202 40.869 38.487 0.299 0.000 1.348 396 N HN 0.723 nan 8.380 nan 0.000 0.484 397 A N 0.563 123.378 122.820 -0.007 0.000 2.475 397 A HA 0.806 5.150 4.320 0.041 0.000 0.301 397 A C -0.876 176.633 177.584 -0.124 0.000 1.059 397 A CA -0.489 51.446 52.037 -0.170 0.000 0.710 397 A CB 1.604 20.254 19.000 -0.583 0.000 1.288 397 A HN 0.477 nan 8.150 nan 0.000 0.408 398 T N 1.794 116.330 114.554 -0.031 0.000 2.971 398 T HA 0.582 4.956 4.350 0.041 0.000 0.304 398 T C -1.105 173.625 174.700 0.050 0.000 1.038 398 T CA -0.237 61.847 62.100 -0.027 0.000 1.007 398 T CB 0.899 69.763 68.868 -0.007 0.000 1.055 398 T HN 0.513 nan 8.240 nan 0.000 0.451 399 L N 2.687 123.916 121.223 0.010 0.000 2.362 399 L HA 0.775 5.140 4.340 0.041 0.000 0.275 399 L C -0.834 176.043 176.870 0.012 0.000 0.998 399 L CA -1.129 53.730 54.840 0.031 0.000 0.820 399 L CB 2.106 44.152 42.059 -0.021 0.000 1.270 399 L HN 0.338 nan 8.230 nan 0.000 0.415 400 V N 3.976 123.907 119.914 0.028 0.000 2.409 400 V HA 0.497 4.641 4.120 0.041 0.000 0.291 400 V C -0.136 175.969 176.094 0.019 0.000 1.020 400 V CA -0.322 61.993 62.300 0.024 0.000 0.848 400 V CB 1.766 33.609 31.823 0.034 0.000 0.990 400 V HN 0.709 nan 8.190 nan 0.000 0.430 401 M N 5.091 124.700 119.600 0.014 0.000 2.383 401 M HA 0.645 5.150 4.480 0.041 0.000 0.325 401 M C -0.426 175.884 176.300 0.018 0.000 1.092 401 M CA -0.261 55.046 55.300 0.011 0.000 0.961 401 M CB 2.256 34.859 32.600 0.004 0.000 1.672 401 M HN 0.546 nan 8.290 nan 0.000 0.438 402 R N 1.406 121.914 120.500 0.013 0.000 2.686 402 R HA 0.481 4.845 4.340 0.041 0.000 0.283 402 R C -1.114 175.188 176.300 0.003 0.000 0.978 402 R CA -0.808 55.299 56.100 0.012 0.000 0.897 402 R CB 1.849 32.156 30.300 0.013 0.000 1.192 402 R HN 0.614 nan 8.270 nan 0.000 0.457 403 K N 2.436 122.836 120.400 0.000 0.000 2.326 403 K HA 0.129 4.473 4.320 0.041 0.000 0.275 403 K C -0.378 176.210 176.600 -0.021 0.000 1.018 403 K CA -0.198 56.081 56.287 -0.013 0.000 0.962 403 K CB 0.628 33.120 32.500 -0.012 0.000 0.953 403 K HN 0.235 nan 8.250 nan 0.000 0.475 404 L N 0.000 121.201 121.223 -0.037 0.000 2.949 404 L HA 0.000 4.364 4.340 0.041 0.000 0.249 404 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 404 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502