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 1fj8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.004 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 R N 0.913 121.413 120.500 0.000 0.000 2.368 3 R HA 0.691 5.065 4.340 0.056 0.000 0.302 3 R C -1.128 175.164 176.300 -0.012 0.000 1.002 3 R CA -0.136 55.963 56.100 -0.002 0.000 0.929 3 R CB 1.887 32.186 30.300 -0.002 0.000 1.073 3 R HN 0.244 nan 8.270 nan 0.000 0.464 4 A N 2.934 125.745 122.820 -0.016 0.000 2.318 4 A HA 0.604 4.958 4.320 0.056 0.000 0.324 4 A C -0.452 177.112 177.584 -0.033 0.000 1.170 4 A CA -0.650 51.367 52.037 -0.032 0.000 0.810 4 A CB 1.021 19.995 19.000 -0.042 0.000 1.198 4 A HN 0.527 nan 8.150 nan 0.000 0.484 5 V N 0.249 120.139 119.914 -0.040 0.000 3.001 5 V HA 0.710 4.864 4.120 0.056 0.000 0.314 5 V C -0.644 175.428 176.094 -0.038 0.000 1.099 5 V CA -1.106 61.173 62.300 -0.035 0.000 0.989 5 V CB 1.756 33.556 31.823 -0.037 0.000 1.040 5 V HN 0.613 nan 8.190 nan 0.000 0.434 6 I N 3.168 123.732 120.570 -0.010 0.000 2.315 6 I HA 0.427 4.630 4.170 0.056 0.000 0.291 6 I C 1.124 177.298 176.117 0.095 0.000 1.006 6 I CA 0.193 61.506 61.300 0.022 0.000 1.265 6 I CB 1.171 39.188 38.000 0.029 0.000 1.387 6 I HN 1.040 nan 8.210 nan 0.000 0.475 7 T N 1.159 115.755 114.554 0.070 0.000 3.132 7 T HA 0.535 4.918 4.350 0.056 0.000 0.274 7 T C 0.475 175.284 174.700 0.183 0.000 1.011 7 T CA -0.367 61.777 62.100 0.073 0.000 0.899 7 T CB 0.378 69.244 68.868 -0.003 0.000 1.089 7 T HN 0.815 nan 8.240 nan 0.000 0.543 8 G N 1.390 110.347 108.800 0.262 0.000 2.556 8 G HA2 0.519 4.513 3.960 0.056 0.000 0.294 8 G HA3 0.519 4.513 3.960 0.056 0.000 0.294 8 G C -2.166 172.802 174.900 0.114 0.000 1.516 8 G CA -0.947 44.311 45.100 0.264 0.000 0.824 8 G HN 0.650 nan 8.290 nan 0.000 0.535 9 L N -1.153 120.112 121.223 0.070 0.000 2.465 9 L HA 1.042 5.415 4.340 0.056 0.000 0.257 9 L C 0.042 176.898 176.870 -0.024 0.000 0.988 9 L CA -0.853 53.957 54.840 -0.050 0.000 0.827 9 L CB 1.798 43.738 42.059 -0.199 0.000 1.397 9 L HN 1.218 nan 8.230 nan 0.000 0.410 10 G N 0.940 109.712 108.800 -0.046 0.000 2.620 10 G HA2 0.828 4.821 3.960 0.056 0.000 0.301 10 G HA3 0.828 4.821 3.960 0.056 0.000 0.301 10 G C -1.892 172.984 174.900 -0.040 0.000 1.347 10 G CA -0.777 44.303 45.100 -0.033 0.000 0.971 10 G HN 0.990 nan 8.290 nan 0.000 0.488 11 I N 0.697 121.255 120.570 -0.021 0.000 2.753 11 I HA 0.489 4.693 4.170 0.056 0.000 0.291 11 I C -1.584 174.523 176.117 -0.017 0.000 1.425 11 I CA -0.813 60.472 61.300 -0.026 0.000 1.039 11 I CB 2.215 40.201 38.000 -0.023 0.000 1.349 11 I HN 0.340 nan 8.210 nan 0.000 0.430 12 V N 6.774 126.661 119.914 -0.046 0.000 2.357 12 V HA 0.576 4.730 4.120 0.056 0.000 0.281 12 V C -0.193 175.803 176.094 -0.163 0.000 1.015 12 V CA -0.151 62.095 62.300 -0.090 0.000 0.827 12 V CB 1.319 33.085 31.823 -0.096 0.000 1.018 12 V HN 0.808 nan 8.190 nan 0.000 0.432 13 S N 2.530 118.166 115.700 -0.107 0.000 2.732 13 S HA 0.450 4.954 4.470 0.056 0.000 0.293 13 S C 1.210 175.755 174.600 -0.091 0.000 1.159 13 S CA 0.130 58.273 58.200 -0.095 0.000 0.847 13 S CB 1.817 65.039 63.200 0.037 0.000 1.169 13 S HN 0.853 nan 8.310 nan 0.000 0.501 14 S N 0.437 116.093 115.700 -0.074 0.000 2.442 14 S HA -0.083 4.421 4.470 0.056 0.000 0.236 14 S C 1.424 176.002 174.600 -0.037 0.000 1.007 14 S CA 1.111 59.275 58.200 -0.060 0.000 0.965 14 S CB -1.156 62.020 63.200 -0.040 0.000 0.773 14 S HN 1.045 nan 8.310 nan 0.000 0.504 15 I N -2.386 118.163 120.570 -0.035 0.000 3.927 15 I HA 0.688 4.892 4.170 0.056 0.000 0.332 15 I C 0.538 176.632 176.117 -0.038 0.000 1.485 15 I CA -0.416 60.855 61.300 -0.049 0.000 1.131 15 I CB 0.217 38.157 38.000 -0.100 0.000 1.092 15 I HN 0.291 nan 8.210 nan 0.000 0.410 16 G N 0.998 109.783 108.800 -0.025 0.000 2.378 16 G HA2 0.034 4.027 3.960 0.056 0.000 0.302 16 G HA3 0.034 4.027 3.960 0.056 0.000 0.302 16 G C -0.890 174.001 174.900 -0.014 0.000 1.669 16 G CA -0.646 44.444 45.100 -0.016 0.000 0.920 16 G HN -0.017 nan 8.290 nan 0.000 0.697 17 N N 0.174 118.867 118.700 -0.011 0.000 2.270 17 N HA 0.126 4.900 4.740 0.056 0.000 0.198 17 N C 0.428 175.941 175.510 0.006 0.000 1.117 17 N CA 0.561 53.606 53.050 -0.008 0.000 0.845 17 N CB 0.307 38.794 38.487 0.000 0.000 0.980 17 N HN 0.845 nan 8.380 nan 0.000 0.486 18 N N -1.643 117.063 118.700 0.010 0.000 3.116 18 N HA -0.023 4.751 4.740 0.056 0.000 0.244 18 N C 0.373 175.898 175.510 0.024 0.000 1.485 18 N CA -0.613 52.448 53.050 0.018 0.000 0.884 18 N CB 0.454 38.953 38.487 0.020 0.000 1.415 18 N HN -0.127 nan 8.380 nan 0.000 0.524 19 Q N -0.962 118.858 119.800 0.033 0.000 2.224 19 Q HA -0.065 4.309 4.340 0.056 0.000 0.203 19 Q C 0.818 176.837 176.000 0.030 0.000 0.970 19 Q CA 1.551 57.381 55.803 0.046 0.000 0.865 19 Q CB -0.245 28.530 28.738 0.063 0.000 0.922 19 Q HN 0.666 nan 8.270 nan 0.000 0.445 20 Q N 0.939 120.749 119.800 0.017 0.000 2.123 20 Q HA -0.093 4.281 4.340 0.056 0.000 0.199 20 Q C 1.687 177.666 176.000 -0.034 0.000 0.966 20 Q CA 1.725 57.521 55.803 -0.012 0.000 0.845 20 Q CB 0.164 28.900 28.738 -0.003 0.000 0.907 20 Q HN 0.551 nan 8.270 nan 0.000 0.439 21 E N -0.507 119.681 120.200 -0.019 0.000 2.112 21 E HA -0.098 4.285 4.350 0.056 0.000 0.190 21 E C 1.887 178.466 176.600 -0.036 0.000 0.979 21 E CA 0.906 57.289 56.400 -0.028 0.000 0.814 21 E CB 0.188 29.879 29.700 -0.016 0.000 0.762 21 E HN 0.113 nan 8.360 nan 0.000 0.460 22 V N 1.815 121.721 119.914 -0.013 0.000 2.427 22 V HA -0.219 3.934 4.120 0.056 0.000 0.248 22 V C 2.252 178.323 176.094 -0.039 0.000 1.051 22 V CA 1.137 63.431 62.300 -0.010 0.000 1.048 22 V CB -0.313 31.561 31.823 0.084 0.000 0.666 22 V HN 0.353 nan 8.190 nan 0.000 0.456 23 L N 0.174 121.372 121.223 -0.042 0.000 2.017 23 L HA -0.179 4.195 4.340 0.056 0.000 0.208 23 L C 2.627 179.400 176.870 -0.162 0.000 1.073 23 L CA 2.180 56.964 54.840 -0.093 0.000 0.745 23 L CB -0.712 41.221 42.059 -0.210 0.000 0.894 23 L HN 0.387 nan 8.230 nan 0.000 0.432 24 A N -0.964 121.770 122.820 -0.144 0.000 1.908 24 A HA -0.205 4.149 4.320 0.056 0.000 0.218 24 A C 2.381 179.888 177.584 -0.129 0.000 1.181 24 A CA 2.145 54.095 52.037 -0.145 0.000 0.627 24 A CB -0.581 18.358 19.000 -0.102 0.000 0.818 24 A HN 0.527 nan 8.150 nan 0.000 0.445 25 S N -0.344 115.293 115.700 -0.105 0.000 2.371 25 S HA 0.020 4.524 4.470 0.056 0.000 0.224 25 S C 1.806 176.344 174.600 -0.105 0.000 1.029 25 S CA 1.078 59.219 58.200 -0.098 0.000 0.978 25 S CB -0.371 62.772 63.200 -0.096 0.000 0.833 25 S HN 0.502 nan 8.310 nan 0.000 0.466 26 L N 0.927 122.088 121.223 -0.103 0.000 2.046 26 L HA -0.081 4.293 4.340 0.056 0.000 0.208 26 L C 2.817 179.697 176.870 0.016 0.000 1.077 26 L CA 1.202 56.022 54.840 -0.034 0.000 0.747 26 L CB -0.374 41.733 42.059 0.079 0.000 0.896 26 L HN 0.232 nan 8.230 nan 0.000 0.432 27 R N -0.176 120.221 120.500 -0.171 0.000 2.073 27 R HA -0.161 4.213 4.340 0.056 0.000 0.229 27 R C 2.151 178.351 176.300 -0.166 0.000 1.120 27 R CA 1.206 57.106 56.100 -0.332 0.000 0.967 27 R CB -0.071 29.889 30.300 -0.567 0.000 0.862 27 R HN 0.201 nan 8.270 nan 0.000 0.436 28 E N -0.202 119.917 120.200 -0.135 0.000 2.347 28 E HA -0.067 4.316 4.350 0.056 0.000 0.196 28 E C 0.762 177.327 176.600 -0.060 0.000 1.008 28 E CA 1.030 57.375 56.400 -0.091 0.000 0.852 28 E CB -0.017 29.633 29.700 -0.084 0.000 0.783 28 E HN 0.434 nan 8.360 nan 0.000 0.505 29 G N 1.109 109.876 108.800 -0.054 0.000 2.147 29 G HA2 -0.403 3.591 3.960 0.056 0.000 0.244 29 G HA3 -0.403 3.591 3.960 0.056 0.000 0.244 29 G C 0.161 175.035 174.900 -0.043 0.000 1.005 29 G CA 0.356 45.433 45.100 -0.038 0.000 0.713 29 G HN 0.465 nan 8.290 nan 0.000 0.515 30 R N 0.353 120.821 120.500 -0.053 0.000 2.491 30 R HA 0.489 4.862 4.340 0.056 0.000 0.283 30 R C 0.648 176.920 176.300 -0.046 0.000 1.072 30 R CA 0.465 56.538 56.100 -0.045 0.000 1.048 30 R CB 0.536 30.807 30.300 -0.048 0.000 0.983 30 R HN 0.351 nan 8.270 nan 0.000 0.450 31 S N 2.050 117.734 115.700 -0.027 0.000 2.525 31 S HA 0.345 4.849 4.470 0.056 0.000 0.278 31 S C 0.714 175.311 174.600 -0.006 0.000 1.234 31 S CA -0.327 57.862 58.200 -0.018 0.000 1.058 31 S CB 1.454 64.652 63.200 -0.003 0.000 0.983 31 S HN 0.792 nan 8.310 nan 0.000 0.495 32 G N 3.872 112.669 108.800 -0.004 0.000 3.337 32 G HA2 0.236 4.230 3.960 0.056 0.000 0.246 32 G HA3 0.236 4.230 3.960 0.056 0.000 0.246 32 G C 0.111 175.038 174.900 0.045 0.000 1.131 32 G CA -0.255 44.850 45.100 0.009 0.000 0.773 32 G HN 0.621 nan 8.290 nan 0.000 0.544 33 I N 2.552 123.159 120.570 0.062 0.000 2.428 33 I HA 0.387 4.591 4.170 0.056 0.000 0.289 33 I C 0.686 176.885 176.117 0.137 0.000 1.019 33 I CA -0.425 60.940 61.300 0.108 0.000 1.351 33 I CB 0.437 38.495 38.000 0.096 0.000 1.412 33 I HN 0.072 nan 8.210 nan 0.000 0.513 34 T N 2.518 117.190 114.554 0.198 0.000 2.838 34 T HA 0.561 4.945 4.350 0.056 0.000 0.292 34 T C -0.552 174.293 174.700 0.242 0.000 1.113 34 T CA -0.751 61.481 62.100 0.219 0.000 1.008 34 T CB 1.765 70.772 68.868 0.231 0.000 1.259 34 T HN 0.242 nan 8.240 nan 0.000 0.520 35 F N 1.426 121.433 119.950 0.095 0.000 2.429 35 F HA 0.584 5.147 4.527 0.060 0.000 0.348 35 F C 0.390 176.165 175.800 -0.043 0.000 1.109 35 F CA -0.170 57.852 58.000 0.037 0.000 1.232 35 F CB 1.036 40.050 39.000 0.024 0.000 1.157 35 F HN 0.679 nan 8.300 nan 0.000 0.564 36 S N 4.783 119.780 115.700 -1.171 0.000 2.566 36 S HA 0.197 4.700 4.470 0.056 0.000 0.324 36 S C 0.465 174.258 174.600 -1.344 0.000 1.081 36 S CA -0.682 56.763 58.200 -1.259 0.000 1.105 36 S CB 1.428 63.512 63.200 -1.860 0.000 0.981 36 S HN 0.898 nan 8.310 nan 0.000 0.464 37 Q N 3.549 122.893 119.800 -0.759 0.000 2.079 37 Q HA -0.078 4.296 4.340 0.056 0.000 0.200 37 Q C 1.830 177.590 176.000 -0.400 0.000 0.974 37 Q CA 2.339 57.914 55.803 -0.380 0.000 0.840 37 Q CB -0.238 28.473 28.738 -0.045 0.000 0.898 37 Q HN 0.931 nan 8.270 nan 0.000 0.430 38 E N -0.397 119.550 120.200 -0.422 0.000 2.038 38 E HA -0.219 4.164 4.350 0.056 0.000 0.195 38 E C 1.863 178.295 176.600 -0.281 0.000 1.000 38 E CA 1.443 57.689 56.400 -0.256 0.000 0.803 38 E CB -0.295 29.356 29.700 -0.082 0.000 0.750 38 E HN 0.437 nan 8.360 nan 0.000 0.448 39 L N 0.735 121.685 121.223 -0.455 0.000 1.989 39 L HA -0.209 4.165 4.340 0.056 0.000 0.211 39 L C 2.988 179.703 176.870 -0.258 0.000 1.071 39 L CA 1.737 56.411 54.840 -0.277 0.000 0.749 39 L CB -0.729 41.093 42.059 -0.395 0.000 0.890 39 L HN 0.239 nan 8.230 nan 0.000 0.431 40 K N 0.209 120.326 120.400 -0.472 0.000 2.009 40 K HA -0.229 4.124 4.320 0.056 0.000 0.210 40 K C 1.668 178.054 176.600 -0.357 0.000 1.049 40 K CA 2.002 57.908 56.287 -0.635 0.000 0.929 40 K CB -0.107 31.927 32.500 -0.777 0.000 0.714 40 K HN 0.240 nan 8.250 nan 0.000 0.440 41 D N 0.130 120.350 120.400 -0.300 0.000 2.221 41 D HA -0.119 4.555 4.640 0.056 0.000 0.204 41 D C 1.853 177.981 176.300 -0.287 0.000 0.982 41 D CA 1.382 55.236 54.000 -0.242 0.000 0.857 41 D CB -0.105 40.570 40.800 -0.207 0.000 0.934 41 D HN 0.332 nan 8.370 nan 0.000 0.475 42 S N -1.278 114.220 115.700 -0.337 0.000 2.481 42 S HA 0.132 4.635 4.470 0.056 0.000 0.231 42 S C 1.766 176.200 174.600 -0.277 0.000 0.996 42 S CA 1.072 58.990 58.200 -0.470 0.000 0.942 42 S CB 0.386 63.299 63.200 -0.479 0.000 0.768 42 S HN 0.313 nan 8.310 nan 0.000 0.520 43 G N 0.398 109.102 108.800 -0.160 0.000 2.211 43 G HA2 -0.184 3.810 3.960 0.056 0.000 0.201 43 G HA3 -0.184 3.810 3.960 0.056 0.000 0.201 43 G C 0.076 174.978 174.900 0.004 0.000 0.997 43 G CA -0.076 44.978 45.100 -0.078 0.000 0.652 43 G HN 0.451 nan 8.290 nan 0.000 0.500 44 M N -0.020 119.600 119.600 0.034 0.000 2.219 44 M HA 0.353 4.866 4.480 0.056 0.000 0.307 44 M C 1.842 178.251 176.300 0.182 0.000 1.116 44 M CA 0.376 55.738 55.300 0.105 0.000 1.181 44 M CB 0.411 33.085 32.600 0.122 0.000 1.410 44 M HN 0.177 nan 8.290 nan 0.000 0.454 45 R N -0.359 120.189 120.500 0.080 0.000 2.156 45 R HA 0.113 4.487 4.340 0.056 0.000 0.207 45 R C 0.499 176.615 176.300 -0.307 0.000 1.040 45 R CA 0.215 56.291 56.100 -0.039 0.000 1.013 45 R CB 0.242 30.516 30.300 -0.043 0.000 0.931 45 R HN 0.573 nan 8.270 nan 0.000 0.465 46 S N 0.518 116.137 115.700 -0.134 0.000 2.465 46 S HA 0.118 4.622 4.470 0.056 0.000 0.279 46 S C -0.107 174.461 174.600 -0.053 0.000 1.201 46 S CA -0.535 57.572 58.200 -0.155 0.000 1.053 46 S CB 0.268 63.436 63.200 -0.053 0.000 0.953 46 S HN 0.344 nan 8.310 nan 0.000 0.488 47 H N 2.572 121.581 119.070 -0.101 0.000 2.567 47 H HA 0.290 4.879 4.556 0.055 0.000 0.267 47 H C -0.075 175.056 175.328 -0.329 0.000 1.148 47 H CA -0.627 55.246 56.048 -0.292 0.000 1.031 47 H CB 0.465 30.077 29.762 -0.251 0.000 1.691 47 H HN 0.439 nan 8.280 nan 0.000 0.588 48 V N -1.814 118.076 119.914 -0.041 0.000 2.483 48 V HA 0.395 4.549 4.120 0.056 0.000 0.295 48 V C -0.773 175.422 176.094 0.168 0.000 1.035 48 V CA -0.869 61.461 62.300 0.050 0.000 0.896 48 V CB 1.805 33.696 31.823 0.114 0.000 0.986 48 V HN 0.181 nan 8.190 nan 0.000 0.447 49 W N 1.951 123.262 121.300 0.018 0.000 2.781 49 W HA 0.813 5.505 4.660 0.053 0.000 0.345 49 W C 0.400 176.939 176.519 0.034 0.000 1.085 49 W CA -1.102 56.256 57.345 0.023 0.000 1.198 49 W CB 2.552 32.017 29.460 0.010 0.000 1.423 49 W HN 0.922 nan 8.180 nan 0.000 0.532 50 G N 3.589 112.488 108.800 0.165 0.000 4.373 50 G HA2 0.159 4.152 3.960 0.056 0.000 0.337 50 G HA3 0.159 4.152 3.960 0.056 0.000 0.337 50 G C -0.434 174.398 174.900 -0.113 0.000 1.442 50 G CA -0.582 44.542 45.100 0.040 0.000 1.150 50 G HN 0.340 nan 8.290 nan 0.000 0.517 51 N N 0.127 118.756 118.700 -0.119 0.000 2.515 51 N HA 0.259 5.032 4.740 0.056 0.000 0.279 51 N C -0.469 174.937 175.510 -0.173 0.000 1.164 51 N CA -0.598 52.290 53.050 -0.269 0.000 0.982 51 N CB 2.161 40.493 38.487 -0.258 0.000 1.170 51 N HN -0.108 nan 8.380 nan 0.000 0.474 52 V N 1.893 121.673 119.914 -0.224 0.000 2.389 52 V HA 0.066 4.220 4.120 0.056 0.000 0.264 52 V C 0.402 176.446 176.094 -0.083 0.000 1.049 52 V CA -0.617 61.565 62.300 -0.196 0.000 0.932 52 V CB 0.267 31.864 31.823 -0.377 0.000 1.011 52 V HN 0.578 nan 8.190 nan 0.000 0.475 53 K N 6.341 126.715 120.400 -0.043 0.000 2.142 53 K HA 0.453 4.807 4.320 0.056 0.000 0.250 53 K C -0.861 175.745 176.600 0.009 0.000 1.148 53 K CA -0.273 56.016 56.287 0.002 0.000 1.040 53 K CB 0.437 32.946 32.500 0.016 0.000 1.569 53 K HN 0.444 nan 8.250 nan 0.000 0.361 54 L N 0.844 122.081 121.223 0.023 0.000 2.565 54 L HA 0.298 4.671 4.340 0.056 0.000 0.261 54 L C -1.729 175.177 176.870 0.059 0.000 0.932 54 L CA -0.422 54.441 54.840 0.039 0.000 0.878 54 L CB 2.269 44.350 42.059 0.037 0.000 1.333 54 L HN 0.242 nan 8.230 nan 0.000 0.409 55 D N 2.138 122.568 120.400 0.050 0.000 2.365 55 D HA 0.222 4.896 4.640 0.056 0.000 0.237 55 D C 1.048 177.377 176.300 0.049 0.000 1.190 55 D CA 0.483 54.512 54.000 0.048 0.000 0.867 55 D CB 1.363 42.185 40.800 0.037 0.000 1.050 55 D HN 0.712 nan 8.370 nan 0.000 0.491 56 T N 0.013 114.601 114.554 0.056 0.000 3.113 56 T HA -0.078 4.306 4.350 0.056 0.000 0.256 56 T C 1.713 176.420 174.700 0.012 0.000 1.131 56 T CA 0.646 62.776 62.100 0.050 0.000 1.074 56 T CB -0.256 68.651 68.868 0.066 0.000 0.944 56 T HN 0.294 nan 8.240 nan 0.000 0.516 57 T N 2.150 116.708 114.554 0.006 0.000 2.412 57 T HA -0.232 4.152 4.350 0.056 0.000 0.228 57 T C 1.682 176.366 174.700 -0.026 0.000 1.426 57 T CA 2.315 64.408 62.100 -0.011 0.000 1.096 57 T CB -1.195 67.672 68.868 -0.002 0.000 0.834 57 T HN 0.682 nan 8.240 nan 0.000 0.439 58 G N -0.363 108.429 108.800 -0.014 0.000 3.523 58 G HA2 0.384 4.378 3.960 0.056 0.000 0.270 58 G HA3 0.384 4.378 3.960 0.056 0.000 0.270 58 G C 0.872 175.763 174.900 -0.015 0.000 1.134 58 G CA -0.235 44.852 45.100 -0.021 0.000 0.825 58 G HN 0.276 nan 8.290 nan 0.000 0.534 59 L N 0.257 121.475 121.223 -0.008 0.000 2.313 59 L HA 0.393 4.767 4.340 0.056 0.000 0.214 59 L C 1.006 177.878 176.870 0.003 0.000 1.119 59 L CA 0.701 55.553 54.840 0.020 0.000 0.809 59 L CB -0.307 41.784 42.059 0.052 0.000 0.933 59 L HN 0.153 nan 8.230 nan 0.000 0.449 60 I N -0.974 119.541 120.570 -0.092 0.000 2.509 60 I HA 0.184 4.388 4.170 0.056 0.000 0.293 60 I C -0.375 175.631 176.117 -0.186 0.000 1.020 60 I CA -1.103 60.065 61.300 -0.219 0.000 1.088 60 I CB 1.748 39.450 38.000 -0.496 0.000 1.267 60 I HN -0.177 nan 8.210 nan 0.000 0.430 61 D N 3.682 123.984 120.400 -0.164 0.000 2.525 61 D HA -0.058 4.616 4.640 0.056 0.000 0.235 61 D C 1.165 177.377 176.300 -0.147 0.000 1.137 61 D CA 0.285 54.213 54.000 -0.120 0.000 0.868 61 D CB 0.693 41.440 40.800 -0.088 0.000 1.180 61 D HN 0.408 nan 8.370 nan 0.000 0.465 62 R N 3.229 123.657 120.500 -0.119 0.000 2.112 62 R HA -0.207 4.166 4.340 0.056 0.000 0.242 62 R C 1.295 177.494 176.300 -0.168 0.000 1.137 62 R CA 1.706 57.722 56.100 -0.140 0.000 0.944 62 R CB -0.015 30.221 30.300 -0.106 0.000 0.857 62 R HN 0.332 nan 8.270 nan 0.000 0.435 63 K N -0.282 120.050 120.400 -0.113 0.000 2.442 63 K HA -0.036 4.318 4.320 0.056 0.000 0.198 63 K C 1.729 178.322 176.600 -0.011 0.000 1.042 63 K CA 1.117 57.357 56.287 -0.078 0.000 0.958 63 K CB 0.242 32.737 32.500 -0.008 0.000 0.766 63 K HN 0.137 nan 8.250 nan 0.000 0.474 64 V N -0.209 119.668 119.914 -0.062 0.000 2.436 64 V HA -0.104 4.049 4.120 0.056 0.000 0.240 64 V C 1.964 177.993 176.094 -0.107 0.000 1.040 64 V CA 0.757 63.034 62.300 -0.038 0.000 1.052 64 V CB 0.059 31.792 31.823 -0.151 0.000 0.707 64 V HN 0.013 nan 8.190 nan 0.000 0.469 65 V N 2.348 122.117 119.914 -0.241 0.000 2.720 65 V HA -0.207 3.947 4.120 0.056 0.000 0.256 65 V C 2.667 178.570 176.094 -0.319 0.000 1.082 65 V CA 2.219 64.347 62.300 -0.286 0.000 1.101 65 V CB -0.708 30.947 31.823 -0.281 0.000 0.693 65 V HN 0.676 nan 8.190 nan 0.000 0.479 66 R N -1.512 118.726 120.500 -0.436 0.000 2.357 66 R HA -0.085 4.288 4.340 0.056 0.000 0.202 66 R C 1.411 177.113 176.300 -0.997 0.000 1.047 66 R CA 1.493 57.133 56.100 -0.767 0.000 1.034 66 R CB -0.422 29.266 30.300 -1.020 0.000 0.875 66 R HN 0.497 nan 8.270 nan 0.000 0.473 67 F N 0.543 120.242 119.950 -0.418 0.000 2.720 67 F HA 0.378 4.934 4.527 0.048 0.000 0.301 67 F C 0.828 176.477 175.800 -0.251 0.000 1.103 67 F CA -0.280 57.563 58.000 -0.261 0.000 1.291 67 F CB 0.313 39.228 39.000 -0.142 0.000 1.086 67 F HN -0.119 nan 8.300 nan 0.000 0.592 68 M N -0.136 119.381 119.600 -0.137 0.000 2.342 68 M HA 0.393 4.906 4.480 0.056 0.000 0.332 68 M C 0.428 176.575 176.300 -0.255 0.000 1.166 68 M CA -0.582 54.621 55.300 -0.160 0.000 1.086 68 M CB 1.404 33.914 32.600 -0.150 0.000 1.541 68 M HN -0.010 nan 8.290 nan 0.000 0.462 69 S N -0.783 114.816 115.700 -0.168 0.000 2.739 69 S HA 0.376 4.880 4.470 0.056 0.000 0.306 69 S C 0.211 174.757 174.600 -0.089 0.000 1.115 69 S CA -0.779 57.383 58.200 -0.063 0.000 0.985 69 S CB 1.301 64.530 63.200 0.049 0.000 1.133 69 S HN 0.674 nan 8.310 nan 0.000 0.541 70 D N 1.196 121.534 120.400 -0.104 0.000 2.133 70 D HA -0.064 4.609 4.640 0.056 0.000 0.195 70 D C 2.208 178.193 176.300 -0.526 0.000 0.997 70 D CA 2.006 55.751 54.000 -0.425 0.000 0.840 70 D CB -0.894 39.646 40.800 -0.434 0.000 0.947 70 D HN 0.687 nan 8.370 nan 0.000 0.452 71 A N 0.389 123.095 122.820 -0.190 0.000 1.883 71 A HA -0.203 4.151 4.320 0.056 0.000 0.217 71 A C 2.444 180.032 177.584 0.008 0.000 1.186 71 A CA 2.190 54.213 52.037 -0.024 0.000 0.624 71 A CB -0.670 18.354 19.000 0.040 0.000 0.822 71 A HN 0.200 nan 8.150 nan 0.000 0.444 72 S N -0.375 115.316 115.700 -0.015 0.000 2.368 72 S HA -0.072 4.431 4.470 0.056 0.000 0.224 72 S C 1.805 176.443 174.600 0.064 0.000 1.029 72 S CA 1.353 59.576 58.200 0.038 0.000 0.988 72 S CB -0.462 62.746 63.200 0.013 0.000 0.838 72 S HN 0.529 nan 8.310 nan 0.000 0.462 73 I N 0.391 120.924 120.570 -0.062 0.000 2.226 73 I HA -0.207 3.996 4.170 0.056 0.000 0.245 73 I C 2.040 178.240 176.117 0.139 0.000 1.100 73 I CA 1.254 62.526 61.300 -0.047 0.000 1.374 73 I CB -0.338 37.544 38.000 -0.196 0.000 1.057 73 I HN 0.258 nan 8.210 nan 0.000 0.413 74 Y N 0.632 120.978 120.300 0.077 0.000 2.200 74 Y HA -0.149 4.436 4.550 0.059 0.000 0.290 74 Y C 2.622 178.571 175.900 0.081 0.000 1.137 74 Y CA 0.696 58.834 58.100 0.064 0.000 1.163 74 Y CB -1.277 37.198 38.460 0.025 0.000 0.988 74 Y HN 0.121 nan 8.280 nan 0.000 0.518 75 A N -0.592 122.378 122.820 0.250 0.000 1.930 75 A HA -0.171 4.182 4.320 0.056 0.000 0.217 75 A C 2.169 179.853 177.584 0.166 0.000 1.175 75 A CA 1.167 53.300 52.037 0.159 0.000 0.627 75 A CB -1.274 17.800 19.000 0.123 0.000 0.815 75 A HN 0.405 nan 8.150 nan 0.000 0.443 76 F N 0.747 120.755 119.950 0.097 0.000 2.102 76 F HA -0.130 4.430 4.527 0.054 0.000 0.298 76 F C 1.871 177.760 175.800 0.148 0.000 1.105 76 F CA 1.744 59.837 58.000 0.155 0.000 1.239 76 F CB -0.263 38.809 39.000 0.121 0.000 0.991 76 F HN 0.132 nan 8.300 nan 0.000 0.474 77 L N -0.772 120.698 121.223 0.412 0.000 2.141 77 L HA -0.203 4.170 4.340 0.056 0.000 0.209 77 L C 2.475 179.398 176.870 0.089 0.000 1.094 77 L CA 1.283 56.283 54.840 0.267 0.000 0.763 77 L CB -0.886 41.325 42.059 0.255 0.000 0.908 77 L HN 0.082 nan 8.230 nan 0.000 0.437 78 S N -0.426 115.312 115.700 0.064 0.000 2.383 78 S HA -0.172 4.332 4.470 0.056 0.000 0.227 78 S C 1.914 176.458 174.600 -0.093 0.000 1.026 78 S CA 1.309 59.506 58.200 -0.006 0.000 0.981 78 S CB -0.140 63.062 63.200 0.002 0.000 0.818 78 S HN 0.345 nan 8.310 nan 0.000 0.472 79 M N 1.479 120.967 119.600 -0.186 0.000 2.132 79 M HA -0.091 4.423 4.480 0.056 0.000 0.263 79 M C 1.969 177.988 176.300 -0.470 0.000 1.065 79 M CA 1.426 56.467 55.300 -0.432 0.000 1.122 79 M CB -0.145 32.006 32.600 -0.748 0.000 1.365 79 M HN 0.214 nan 8.290 nan 0.000 0.411 80 E N -0.126 119.888 120.200 -0.310 0.000 2.070 80 E HA -0.284 4.100 4.350 0.056 0.000 0.197 80 E C 2.035 178.574 176.600 -0.101 0.000 1.004 80 E CA 1.881 58.189 56.400 -0.152 0.000 0.805 80 E CB -0.201 29.490 29.700 -0.015 0.000 0.744 80 E HN 0.681 nan 8.360 nan 0.000 0.451 81 Q N -0.062 119.700 119.800 -0.063 0.000 2.084 81 Q HA -0.121 4.253 4.340 0.056 0.000 0.202 81 Q C 2.162 178.145 176.000 -0.029 0.000 0.978 81 Q CA 1.305 57.093 55.803 -0.023 0.000 0.844 81 Q CB -0.125 28.611 28.738 -0.003 0.000 0.898 81 Q HN 0.226 nan 8.270 nan 0.000 0.426 82 A N 0.581 123.362 122.820 -0.064 0.000 1.969 82 A HA -0.142 4.212 4.320 0.056 0.000 0.218 82 A C 1.996 179.572 177.584 -0.014 0.000 1.169 82 A CA 0.955 52.977 52.037 -0.025 0.000 0.635 82 A CB -0.462 18.525 19.000 -0.022 0.000 0.810 82 A HN 0.289 nan 8.150 nan 0.000 0.445 83 I N -0.469 120.031 120.570 -0.116 0.000 2.163 83 I HA -0.240 3.963 4.170 0.056 0.000 0.240 83 I C 2.992 179.088 176.117 -0.034 0.000 1.081 83 I CA 1.040 62.257 61.300 -0.139 0.000 1.353 83 I CB -0.278 37.481 38.000 -0.401 0.000 1.054 83 I HN 0.347 nan 8.210 nan 0.000 0.407 84 A N 0.208 123.016 122.820 -0.020 0.000 1.858 84 A HA -0.309 4.044 4.320 0.056 0.000 0.216 84 A C 2.003 179.607 177.584 0.033 0.000 1.190 84 A CA 2.348 54.398 52.037 0.021 0.000 0.617 84 A CB -0.856 18.157 19.000 0.023 0.000 0.827 84 A HN 0.440 nan 8.150 nan 0.000 0.443 85 D N -0.460 119.964 120.400 0.040 0.000 2.265 85 D HA 0.004 4.677 4.640 0.056 0.000 0.208 85 D C 1.754 178.108 176.300 0.090 0.000 0.977 85 D CA 1.268 55.312 54.000 0.072 0.000 0.871 85 D CB -0.102 40.764 40.800 0.110 0.000 0.925 85 D HN 0.363 nan 8.370 nan 0.000 0.485 86 A N -0.927 121.938 122.820 0.074 0.000 2.081 86 A HA 0.421 4.775 4.320 0.056 0.000 0.214 86 A C 1.952 179.569 177.584 0.055 0.000 1.158 86 A CA 1.062 53.142 52.037 0.072 0.000 0.724 86 A CB -0.284 18.745 19.000 0.048 0.000 0.826 86 A HN 0.422 nan 8.150 nan 0.000 0.463 87 G N -1.790 107.041 108.800 0.052 0.000 2.141 87 G HA2 -0.155 3.839 3.960 0.056 0.000 0.242 87 G HA3 -0.155 3.839 3.960 0.056 0.000 0.242 87 G C -0.121 174.823 174.900 0.073 0.000 0.982 87 G CA 0.176 45.306 45.100 0.050 0.000 0.662 87 G HN 0.309 nan 8.290 nan 0.000 0.527 88 L N 0.998 122.278 121.223 0.094 0.000 2.395 88 L HA 0.793 5.166 4.340 0.056 0.000 0.269 88 L C 0.764 177.779 176.870 0.242 0.000 1.133 88 L CA -0.144 54.798 54.840 0.170 0.000 0.812 88 L CB 1.439 43.605 42.059 0.177 0.000 1.125 88 L HN 0.139 nan 8.230 nan 0.000 0.452 89 S N 2.518 118.401 115.700 0.306 0.000 2.599 89 S HA 0.503 5.006 4.470 0.056 0.000 0.294 89 S C -1.842 172.860 174.600 0.169 0.000 1.094 89 S CA -0.979 57.375 58.200 0.256 0.000 0.931 89 S CB 1.982 65.251 63.200 0.115 0.000 1.093 89 S HN 0.385 nan 8.310 nan 0.000 0.488 90 P HA -0.220 nan 4.420 nan 0.000 0.217 90 P C 1.273 178.343 177.300 -0.384 0.000 1.162 90 P CA 1.393 64.193 63.100 -0.501 0.000 0.901 90 P CB 0.009 31.576 31.700 -0.221 0.000 0.793 91 E N -0.490 119.616 120.200 -0.157 0.000 2.267 91 E HA -0.158 4.226 4.350 0.056 0.000 0.197 91 E C 1.733 178.295 176.600 -0.063 0.000 0.998 91 E CA 1.722 58.064 56.400 -0.097 0.000 0.830 91 E CB -1.063 28.612 29.700 -0.042 0.000 0.751 91 E HN 0.283 nan 8.360 nan 0.000 0.491 92 A N 0.451 123.259 122.820 -0.020 0.000 2.063 92 A HA 0.074 4.428 4.320 0.056 0.000 0.211 92 A C 1.708 179.369 177.584 0.129 0.000 1.177 92 A CA 0.529 52.609 52.037 0.072 0.000 0.759 92 A CB -0.274 18.808 19.000 0.136 0.000 0.857 92 A HN 0.391 nan 8.150 nan 0.000 0.468 93 Y N -1.163 119.181 120.300 0.073 0.000 2.483 93 Y HA 0.437 5.021 4.550 0.056 0.000 0.258 93 Y C 0.655 176.587 175.900 0.054 0.000 1.083 93 Y CA -0.616 57.545 58.100 0.102 0.000 1.283 93 Y CB -0.175 38.414 38.460 0.216 0.000 1.178 93 Y HN 0.175 nan 8.280 nan 0.000 0.515 94 Q N 1.723 121.245 119.800 -0.463 0.000 2.260 94 Q HA 0.203 4.577 4.340 0.056 0.000 0.242 94 Q C -0.249 175.564 176.000 -0.312 0.000 0.932 94 Q CA -0.542 55.053 55.803 -0.347 0.000 0.891 94 Q CB 0.472 28.947 28.738 -0.437 0.000 1.222 94 Q HN 0.320 nan 8.270 nan 0.000 0.453 95 N N 1.516 119.901 118.700 -0.527 0.000 2.710 95 N HA -0.197 4.576 4.740 0.056 0.000 0.249 95 N C -1.145 174.118 175.510 -0.412 0.000 1.059 95 N CA 0.834 53.328 53.050 -0.925 0.000 0.720 95 N CB -1.147 37.074 38.487 -0.443 0.000 0.983 95 N HN 0.572 nan 8.380 nan 0.000 0.544 96 N N 0.077 118.643 118.700 -0.223 0.000 2.524 96 N HA 0.349 5.123 4.740 0.056 0.000 0.261 96 N C -1.934 173.621 175.510 0.074 0.000 0.998 96 N CA -2.051 50.986 53.050 -0.021 0.000 0.915 96 N CB 1.485 39.972 38.487 -0.000 0.000 1.187 96 N HN -0.192 nan 8.380 nan 0.000 0.507 97 P HA -0.060 nan 4.420 nan 0.000 0.223 97 P C 0.500 177.834 177.300 0.056 0.000 1.144 97 P CA 1.029 64.195 63.100 0.110 0.000 0.783 97 P CB 0.326 32.077 31.700 0.086 0.000 0.771 98 R N -1.089 119.426 120.500 0.025 0.000 2.359 98 R HA 0.207 4.581 4.340 0.056 0.000 0.231 98 R C -0.129 176.144 176.300 -0.046 0.000 0.913 98 R CA 0.105 56.192 56.100 -0.021 0.000 1.075 98 R CB 0.212 30.482 30.300 -0.050 0.000 1.087 98 R HN 0.135 nan 8.270 nan 0.000 0.515 99 V N 0.599 120.517 119.914 0.008 0.000 2.409 99 V HA 0.584 4.738 4.120 0.056 0.000 0.291 99 V C 0.477 176.614 176.094 0.072 0.000 1.020 99 V CA -0.748 61.567 62.300 0.026 0.000 0.848 99 V CB 1.648 33.548 31.823 0.128 0.000 0.990 99 V HN 0.287 nan 8.190 nan 0.000 0.430 100 G N 3.813 112.629 108.800 0.027 0.000 3.013 100 G HA2 0.777 4.771 3.960 0.056 0.000 0.278 100 G HA3 0.777 4.771 3.960 0.056 0.000 0.278 100 G C -1.676 173.270 174.900 0.077 0.000 1.353 100 G CA -0.627 44.489 45.100 0.026 0.000 1.043 100 G HN 0.519 nan 8.290 nan 0.000 0.523 101 L N 0.331 121.548 121.223 -0.011 0.000 2.516 101 L HA 0.623 4.997 4.340 0.056 0.000 0.267 101 L C -1.519 175.264 176.870 -0.145 0.000 0.957 101 L CA -0.530 54.309 54.840 -0.003 0.000 0.860 101 L CB 1.295 43.370 42.059 0.027 0.000 1.265 101 L HN 0.511 nan 8.230 nan 0.000 0.403 102 I N 5.053 125.548 120.570 -0.125 0.000 2.493 102 I HA 0.631 4.835 4.170 0.056 0.000 0.279 102 I C -0.333 175.761 176.117 -0.038 0.000 1.045 102 I CA -0.211 60.995 61.300 -0.156 0.000 1.106 102 I CB 1.769 39.658 38.000 -0.185 0.000 1.216 102 I HN 0.733 nan 8.210 nan 0.000 0.459 103 A N 4.200 127.021 122.820 0.002 0.000 2.549 103 A HA 0.993 5.346 4.320 0.056 0.000 0.297 103 A C -0.585 177.033 177.584 0.057 0.000 1.061 103 A CA -0.469 51.584 52.037 0.026 0.000 0.690 103 A CB 1.961 20.972 19.000 0.019 0.000 1.287 103 A HN 0.719 nan 8.150 nan 0.000 0.402 104 G N -0.405 108.431 108.800 0.060 0.000 2.721 104 G HA2 0.795 4.788 3.960 0.056 0.000 0.296 104 G HA3 0.795 4.788 3.960 0.056 0.000 0.296 104 G C -0.597 174.342 174.900 0.065 0.000 1.383 104 G CA 0.238 45.381 45.100 0.072 0.000 0.788 104 G HN 1.893 nan 8.290 nan 0.000 0.500 105 S N -1.966 113.775 115.700 0.069 0.000 2.632 105 S HA 0.689 5.193 4.470 0.056 0.000 0.289 105 S C 0.986 175.627 174.600 0.068 0.000 1.115 105 S CA 0.303 58.542 58.200 0.066 0.000 0.889 105 S CB 1.577 64.818 63.200 0.068 0.000 1.116 105 S HN 1.561 nan 8.310 nan 0.000 0.486 106 G N -0.331 108.507 108.800 0.064 0.000 2.494 106 G HA2 0.351 4.345 3.960 0.056 0.000 0.216 106 G HA3 0.351 4.345 3.960 0.056 0.000 0.216 106 G C 0.838 175.789 174.900 0.085 0.000 1.140 106 G CA 0.331 45.474 45.100 0.071 0.000 0.801 106 G HN 1.232 nan 8.290 nan 0.000 0.536 107 G N -1.249 107.603 108.800 0.086 0.000 3.528 107 G HA2 0.463 4.457 3.960 0.056 0.000 0.266 107 G HA3 0.463 4.457 3.960 0.056 0.000 0.266 107 G C 1.046 175.991 174.900 0.074 0.000 1.004 107 G CA 0.800 45.952 45.100 0.087 0.000 0.853 107 G HN 1.043 nan 8.290 nan 0.000 0.501 108 G N 0.551 109.394 108.800 0.072 0.000 2.601 108 G HA2 -0.228 3.766 3.960 0.056 0.000 0.306 108 G HA3 -0.228 3.766 3.960 0.056 0.000 0.306 108 G C 0.486 175.431 174.900 0.075 0.000 1.172 108 G CA 0.833 45.975 45.100 0.070 0.000 0.966 108 G HN 1.438 nan 8.290 nan 0.000 0.542 109 S N 1.639 117.391 115.700 0.087 0.000 2.293 109 S HA 0.624 5.127 4.470 0.056 0.000 0.154 109 S C -1.228 173.427 174.600 0.092 0.000 1.602 109 S CA 0.143 58.410 58.200 0.111 0.000 1.260 109 S CB 1.504 64.824 63.200 0.200 0.000 1.270 109 S HN 0.291 nan 8.310 nan 0.000 0.416 110 P HA -0.158 nan 4.420 nan 0.000 0.216 110 P C 1.533 178.797 177.300 -0.060 0.000 1.153 110 P CA 0.889 63.980 63.100 -0.015 0.000 0.858 110 P CB 0.100 31.770 31.700 -0.050 0.000 0.789 111 R N -0.804 119.631 120.500 -0.109 0.000 2.083 111 R HA -0.136 4.238 4.340 0.056 0.000 0.237 111 R C 1.996 178.202 176.300 -0.157 0.000 1.137 111 R CA 1.768 57.738 56.100 -0.217 0.000 0.951 111 R CB -1.176 28.935 30.300 -0.315 0.000 0.851 111 R HN 0.108 nan 8.270 nan 0.000 0.434 112 F N 0.357 120.326 119.950 0.030 0.000 2.558 112 F HA 0.037 4.581 4.527 0.029 0.000 0.298 112 F C 2.582 178.486 175.800 0.174 0.000 1.119 112 F CA 0.867 58.933 58.000 0.110 0.000 1.451 112 F CB 0.071 39.089 39.000 0.030 0.000 1.091 112 F HN 0.218 nan 8.300 nan 0.000 0.563 113 Q N -0.086 119.858 119.800 0.240 0.000 2.083 113 Q HA -0.116 4.258 4.340 0.056 0.000 0.198 113 Q C 2.184 178.254 176.000 0.117 0.000 0.969 113 Q CA 1.236 57.136 55.803 0.162 0.000 0.838 113 Q CB 0.003 28.799 28.738 0.097 0.000 0.900 113 Q HN 0.230 nan 8.270 nan 0.000 0.436 114 V N 0.632 120.590 119.914 0.073 0.000 2.515 114 V HA -0.207 3.947 4.120 0.056 0.000 0.250 114 V C 1.865 178.001 176.094 0.070 0.000 1.058 114 V CA 1.644 63.967 62.300 0.038 0.000 1.064 114 V CB -0.633 31.170 31.823 -0.034 0.000 0.675 114 V HN 0.447 nan 8.190 nan 0.000 0.461 115 F N 2.119 122.067 119.950 -0.004 0.000 2.134 115 F HA -0.016 4.534 4.527 0.039 0.000 0.299 115 F C 2.165 178.007 175.800 0.070 0.000 1.097 115 F CA 1.767 59.780 58.000 0.022 0.000 1.264 115 F CB -0.830 38.172 39.000 0.004 0.000 1.001 115 F HN 0.127 nan 8.300 nan 0.000 0.479 116 G N -0.006 108.824 108.800 0.051 0.000 2.421 116 G HA2 -0.245 3.749 3.960 0.056 0.000 0.216 116 G HA3 -0.245 3.749 3.960 0.056 0.000 0.216 116 G C 1.820 176.637 174.900 -0.137 0.000 1.171 116 G CA 0.919 45.980 45.100 -0.064 0.000 0.775 116 G HN 0.638 nan 8.290 nan 0.000 0.543 117 A N 0.931 123.715 122.820 -0.060 0.000 1.902 117 A HA -0.043 4.310 4.320 0.056 0.000 0.217 117 A C 2.114 179.646 177.584 -0.087 0.000 1.181 117 A CA 2.153 54.160 52.037 -0.050 0.000 0.623 117 A CB -0.413 18.582 19.000 -0.008 0.000 0.818 117 A HN 0.281 nan 8.150 nan 0.000 0.443 118 D N -0.004 120.325 120.400 -0.117 0.000 2.117 118 D HA -0.011 4.662 4.640 0.056 0.000 0.198 118 D C 2.268 178.453 176.300 -0.193 0.000 0.982 118 D CA 1.514 55.444 54.000 -0.117 0.000 0.828 118 D CB -0.448 40.301 40.800 -0.084 0.000 0.967 118 D HN 0.401 nan 8.370 nan 0.000 0.464 119 A N 0.632 123.224 122.820 -0.380 0.000 1.877 119 A HA -0.189 4.164 4.320 0.056 0.000 0.216 119 A C 2.143 179.607 177.584 -0.199 0.000 1.186 119 A CA 1.823 53.626 52.037 -0.390 0.000 0.620 119 A CB -0.587 17.978 19.000 -0.725 0.000 0.822 119 A HN 0.145 nan 8.150 nan 0.000 0.443 120 M N 0.065 119.565 119.600 -0.166 0.000 2.073 120 M HA -0.155 4.359 4.480 0.056 0.000 0.258 120 M C 1.927 178.188 176.300 -0.065 0.000 1.070 120 M CA 1.792 57.039 55.300 -0.089 0.000 1.103 120 M CB -0.598 31.963 32.600 -0.065 0.000 1.321 120 M HN 0.379 nan 8.290 nan 0.000 0.405 121 R N 0.202 120.665 120.500 -0.063 0.000 2.341 121 R HA 0.100 4.474 4.340 0.056 0.000 0.213 121 R C 1.089 177.367 176.300 -0.037 0.000 1.082 121 R CA 0.574 56.650 56.100 -0.040 0.000 1.017 121 R CB -0.994 29.287 30.300 -0.031 0.000 0.860 121 R HN 0.510 nan 8.270 nan 0.000 0.473 122 G N 0.944 109.714 108.800 -0.051 0.000 2.572 122 G HA2 0.126 4.119 3.960 0.056 0.000 0.261 122 G HA3 0.126 4.119 3.960 0.056 0.000 0.261 122 G C -1.524 173.360 174.900 -0.027 0.000 1.197 122 G CA -1.252 43.826 45.100 -0.037 0.000 0.870 122 G HN -0.070 nan 8.290 nan 0.000 0.548 123 P HA -0.141 nan 4.420 nan 0.000 0.218 123 P C 1.275 178.569 177.300 -0.011 0.000 1.146 123 P CA 1.023 64.117 63.100 -0.011 0.000 0.813 123 P CB 0.249 31.946 31.700 -0.006 0.000 0.778 124 R N -1.126 119.366 120.500 -0.013 0.000 2.280 124 R HA 0.184 4.558 4.340 0.056 0.000 0.195 124 R C 1.819 178.109 176.300 -0.016 0.000 0.935 124 R CA 0.628 56.722 56.100 -0.010 0.000 1.033 124 R CB -0.536 29.762 30.300 -0.003 0.000 0.964 124 R HN 0.175 nan 8.270 nan 0.000 0.489 125 G N 2.398 111.182 108.800 -0.027 0.000 2.672 125 G HA2 -0.397 3.597 3.960 0.056 0.000 0.324 125 G HA3 -0.397 3.597 3.960 0.056 0.000 0.324 125 G C 0.840 175.721 174.900 -0.032 0.000 1.286 125 G CA 0.518 45.599 45.100 -0.033 0.000 1.004 125 G HN 0.166 nan 8.290 nan 0.000 0.548 126 L N 1.237 122.446 121.223 -0.023 0.000 2.064 126 L HA -0.137 4.237 4.340 0.056 0.000 0.216 126 L C 2.849 179.712 176.870 -0.012 0.000 1.077 126 L CA 2.959 57.789 54.840 -0.018 0.000 0.766 126 L CB -0.888 41.162 42.059 -0.014 0.000 0.890 126 L HN 0.700 nan 8.230 nan 0.000 0.435 127 K N -1.494 118.901 120.400 -0.008 0.000 2.288 127 K HA -0.015 4.339 4.320 0.056 0.000 0.201 127 K C 1.988 178.600 176.600 0.020 0.000 1.048 127 K CA 0.978 57.266 56.287 0.002 0.000 0.956 127 K CB -0.167 32.334 32.500 0.003 0.000 0.746 127 K HN 0.341 nan 8.250 nan 0.000 0.461 128 A N 0.897 123.721 122.820 0.007 0.000 1.970 128 A HA -0.030 4.324 4.320 0.056 0.000 0.216 128 A C 2.277 179.883 177.584 0.035 0.000 1.170 128 A CA 0.698 52.744 52.037 0.015 0.000 0.645 128 A CB -0.249 18.728 19.000 -0.039 0.000 0.816 128 A HN 0.029 nan 8.150 nan 0.000 0.447 129 V N -0.441 119.473 119.914 0.000 0.000 2.270 129 V HA 0.226 4.380 4.120 0.056 0.000 0.245 129 V C 1.634 177.847 176.094 0.199 0.000 1.043 129 V CA 1.220 63.550 62.300 0.050 0.000 1.014 129 V CB -1.894 29.935 31.823 0.010 0.000 0.645 129 V HN 1.226 nan 8.190 nan 0.000 0.447 130 G N 0.534 109.383 108.800 0.081 0.000 2.756 130 G HA2 -0.106 3.887 3.960 0.056 0.000 0.678 130 G HA3 -0.106 3.887 3.960 0.056 0.000 0.678 130 G C -2.086 172.755 174.900 -0.098 0.000 1.349 130 G CA -0.124 44.983 45.100 0.012 0.000 0.847 130 G HN 0.333 nan 8.290 nan 0.000 0.548 131 P HA 0.327 nan 4.420 nan 0.000 0.263 131 P C -0.049 176.940 177.300 -0.519 0.000 1.448 131 P CA 0.424 63.264 63.100 -0.433 0.000 0.983 131 P CB -0.090 31.299 31.700 -0.518 0.000 1.481 132 Y N -1.812 118.457 120.300 -0.051 0.000 2.527 132 Y HA 0.134 4.713 4.550 0.050 0.000 0.247 132 Y C 2.027 177.867 175.900 -0.099 0.000 1.138 132 Y CA -0.235 57.796 58.100 -0.115 0.000 1.228 132 Y CB -0.198 38.070 38.460 -0.319 0.000 1.252 132 Y HN -0.277 nan 8.280 nan 0.000 0.531 133 V N -1.484 118.483 119.914 0.089 0.000 2.548 133 V HA -0.181 3.972 4.120 0.056 0.000 0.249 133 V C 2.024 178.164 176.094 0.077 0.000 1.055 133 V CA 1.358 63.712 62.300 0.090 0.000 1.065 133 V CB -0.716 31.236 31.823 0.215 0.000 0.681 133 V HN 0.219 nan 8.190 nan 0.000 0.462 134 V N 1.462 121.426 119.914 0.082 0.000 2.261 134 V HA -0.263 3.890 4.120 0.056 0.000 0.246 134 V C 2.887 179.024 176.094 0.072 0.000 1.047 134 V CA 2.688 65.033 62.300 0.075 0.000 1.015 134 V CB -1.289 30.575 31.823 0.067 0.000 0.642 134 V HN 0.798 nan 8.190 nan 0.000 0.446 135 T N -1.837 112.778 114.554 0.102 0.000 2.915 135 T HA -0.182 4.201 4.350 0.056 0.000 0.269 135 T C 1.738 176.459 174.700 0.036 0.000 1.071 135 T CA 1.319 63.474 62.100 0.092 0.000 1.132 135 T CB -0.268 68.711 68.868 0.184 0.000 0.878 135 T HN 0.471 nan 8.240 nan 0.000 0.479 136 K N 1.031 121.414 120.400 -0.028 0.000 2.137 136 K HA 0.330 4.683 4.320 0.056 0.000 0.202 136 K C 2.581 179.175 176.600 -0.010 0.000 1.052 136 K CA 0.958 57.161 56.287 -0.140 0.000 0.961 136 K CB -0.113 32.076 32.500 -0.520 0.000 0.741 136 K HN 0.435 nan 8.250 nan 0.000 0.452 137 A N 1.742 124.591 122.820 0.048 0.000 2.115 137 A HA 0.108 4.462 4.320 0.056 0.000 0.211 137 A C 1.184 178.813 177.584 0.075 0.000 1.169 137 A CA -0.228 51.868 52.037 0.098 0.000 0.787 137 A CB -0.303 18.776 19.000 0.132 0.000 0.858 137 A HN 0.305 nan 8.150 nan 0.000 0.474 138 M N -1.251 118.386 119.600 0.061 0.000 2.252 138 M HA 0.439 4.953 4.480 0.056 0.000 0.333 138 M C 0.929 177.263 176.300 0.056 0.000 1.111 138 M CA 0.496 55.830 55.300 0.056 0.000 1.140 138 M CB 0.519 33.149 32.600 0.050 0.000 1.538 138 M HN 0.070 nan 8.290 nan 0.000 0.448 139 A N 2.396 125.249 122.820 0.055 0.000 1.978 139 A HA -0.120 4.234 4.320 0.056 0.000 0.220 139 A C 2.070 179.692 177.584 0.063 0.000 1.170 139 A CA 2.040 54.112 52.037 0.059 0.000 0.636 139 A CB -0.992 18.041 19.000 0.055 0.000 0.810 139 A HN 1.029 nan 8.150 nan 0.000 0.448 140 S N -0.791 114.946 115.700 0.062 0.000 2.631 140 S HA 0.261 4.765 4.470 0.056 0.000 0.217 140 S C 1.691 176.329 174.600 0.063 0.000 0.958 140 S CA 0.628 58.870 58.200 0.070 0.000 0.920 140 S CB -0.462 62.782 63.200 0.074 0.000 0.776 140 S HN 0.613 nan 8.310 nan 0.000 0.517 141 G N 2.234 111.067 108.800 0.055 0.000 2.513 141 G HA2 -0.224 3.769 3.960 0.056 0.000 0.219 141 G HA3 -0.224 3.769 3.960 0.056 0.000 0.219 141 G C 1.319 176.251 174.900 0.055 0.000 1.160 141 G CA 1.252 46.381 45.100 0.047 0.000 0.767 141 G HN 0.486 nan 8.290 nan 0.000 0.571 142 V N 1.650 121.601 119.914 0.062 0.000 2.332 142 V HA -0.219 3.935 4.120 0.056 0.000 0.248 142 V C 3.256 179.396 176.094 0.077 0.000 1.055 142 V CA 2.539 64.882 62.300 0.073 0.000 1.038 142 V CB -0.407 31.458 31.823 0.071 0.000 0.651 142 V HN 0.653 nan 8.190 nan 0.000 0.450 143 S N 0.471 116.212 115.700 0.070 0.000 2.388 143 S HA 0.012 4.515 4.470 0.056 0.000 0.223 143 S C 2.135 176.773 174.600 0.064 0.000 1.034 143 S CA 0.942 59.179 58.200 0.062 0.000 0.963 143 S CB -0.390 62.846 63.200 0.059 0.000 0.827 143 S HN 0.524 nan 8.310 nan 0.000 0.481 144 A N 0.948 123.803 122.820 0.058 0.000 1.908 144 A HA -0.079 4.275 4.320 0.056 0.000 0.218 144 A C 2.336 179.941 177.584 0.036 0.000 1.181 144 A CA 1.602 53.662 52.037 0.039 0.000 0.627 144 A CB -1.487 17.527 19.000 0.024 0.000 0.818 144 A HN 0.695 nan 8.150 nan 0.000 0.445 145 C N -0.612 118.722 119.300 0.057 0.000 2.500 145 C HA 0.210 4.704 4.460 0.056 0.000 0.273 145 C C 2.290 177.385 174.990 0.175 0.000 1.428 145 C CA 0.336 59.399 59.018 0.074 0.000 1.766 145 C CB -1.268 26.512 27.740 0.065 0.000 1.817 145 C HN 0.561 nan 8.230 nan 0.000 0.543 146 L N -0.049 121.292 121.223 0.197 0.000 2.362 146 L HA 0.134 4.508 4.340 0.056 0.000 0.204 146 L C 2.811 179.853 176.870 0.287 0.000 1.060 146 L CA 1.143 56.172 54.840 0.313 0.000 0.827 146 L CB -1.261 40.915 42.059 0.194 0.000 1.027 146 L HN 0.193 nan 8.230 nan 0.000 0.474 147 A N 0.216 123.129 122.820 0.155 0.000 1.972 147 A HA -0.155 4.199 4.320 0.056 0.000 0.219 147 A C 2.298 179.959 177.584 0.130 0.000 1.169 147 A CA 2.238 54.353 52.037 0.131 0.000 0.635 147 A CB -0.680 18.368 19.000 0.081 0.000 0.810 147 A HN 0.369 nan 8.150 nan 0.000 0.446 148 T N 0.329 114.934 114.554 0.084 0.000 2.698 148 T HA -0.042 4.342 4.350 0.056 0.000 0.260 148 T C -0.142 174.575 174.700 0.028 0.000 1.044 148 T CA 1.483 63.604 62.100 0.036 0.000 1.149 148 T CB -0.995 67.849 68.868 -0.040 0.000 0.864 148 T HN 0.480 nan 8.240 nan 0.000 0.419 149 P HA -0.003 nan 4.420 nan 0.000 0.219 149 P C 0.783 177.985 177.300 -0.164 0.000 1.150 149 P CA 1.050 64.100 63.100 -0.083 0.000 0.814 149 P CB -0.237 31.423 31.700 -0.067 0.000 0.787 150 F N 0.723 120.703 119.950 0.050 0.000 2.773 150 F HA 0.159 4.718 4.527 0.053 0.000 0.304 150 F C 0.987 176.821 175.800 0.056 0.000 1.129 150 F CA 0.060 58.090 58.000 0.050 0.000 1.378 150 F CB -0.537 38.424 39.000 -0.064 0.000 1.095 150 F HN -0.161 nan 8.300 nan 0.000 0.565 151 K N 0.642 121.129 120.400 0.145 0.000 3.278 151 K HA -0.209 4.145 4.320 0.056 0.000 0.270 151 K C -0.348 176.311 176.600 0.099 0.000 0.955 151 K CA 0.250 56.589 56.287 0.086 0.000 0.723 151 K CB -2.161 30.322 32.500 -0.028 0.000 1.382 151 K HN 0.169 nan 8.250 nan 0.000 0.461 152 I N 0.988 121.671 120.570 0.189 0.000 2.575 152 I HA 0.050 4.254 4.170 0.056 0.000 0.285 152 I C 1.915 178.220 176.117 0.313 0.000 1.085 152 I CA 0.237 61.657 61.300 0.200 0.000 1.403 152 I CB 0.527 38.631 38.000 0.172 0.000 1.409 152 I HN 0.295 nan 8.210 nan 0.000 0.557 153 H N 2.872 121.980 119.070 0.064 0.000 3.046 153 H HA 0.176 4.765 4.556 0.056 0.000 0.262 153 H C 1.321 176.666 175.328 0.029 0.000 1.044 153 H CA 0.047 56.118 56.048 0.038 0.000 1.209 153 H CB 1.468 31.248 29.762 0.030 0.000 1.507 153 H HN 0.778 nan 8.280 nan 0.000 0.507 154 G N 1.172 110.060 108.800 0.145 0.000 2.873 154 G HA2 0.194 4.188 3.960 0.056 0.000 0.170 154 G HA3 0.194 4.188 3.960 0.056 0.000 0.170 154 G C 0.211 175.129 174.900 0.030 0.000 1.608 154 G CA 0.123 45.264 45.100 0.068 0.000 1.084 154 G HN 0.108 nan 8.290 nan 0.000 0.563 155 V N -0.658 119.243 119.914 -0.021 0.000 2.843 155 V HA 0.455 4.608 4.120 0.056 0.000 0.305 155 V C -0.201 175.800 176.094 -0.155 0.000 1.065 155 V CA -0.336 61.907 62.300 -0.095 0.000 1.116 155 V CB 1.164 32.855 31.823 -0.219 0.000 0.968 155 V HN 0.724 nan 8.190 nan 0.000 0.487 156 N N 3.119 121.718 118.700 -0.167 0.000 2.747 156 N HA 0.472 5.245 4.740 0.056 0.000 0.262 156 N C -1.244 174.270 175.510 0.007 0.000 1.261 156 N CA -0.576 52.410 53.050 -0.106 0.000 0.809 156 N CB 1.089 39.583 38.487 0.011 0.000 1.450 156 N HN 1.003 nan 8.380 nan 0.000 0.560 157 Y N -1.006 119.316 120.300 0.036 0.000 2.814 157 Y HA 0.683 5.264 4.550 0.052 0.000 0.348 157 Y C -1.351 174.569 175.900 0.033 0.000 1.245 157 Y CA -1.167 56.951 58.100 0.030 0.000 1.086 157 Y CB 0.245 38.719 38.460 0.024 0.000 1.373 157 Y HN 0.089 nan 8.280 nan 0.000 0.451 158 S N 1.851 117.758 115.700 0.346 0.000 2.503 158 S HA 0.748 5.251 4.470 0.056 0.000 0.301 158 S C -1.010 173.730 174.600 0.233 0.000 1.087 158 S CA -0.748 57.589 58.200 0.228 0.000 1.042 158 S CB 1.133 64.414 63.200 0.135 0.000 1.043 158 S HN 0.500 nan 8.310 nan 0.000 0.489 159 I N 2.174 122.859 120.570 0.191 0.000 2.412 159 I HA 0.473 4.677 4.170 0.056 0.000 0.296 159 I C 0.121 176.307 176.117 0.115 0.000 0.987 159 I CA -0.246 61.141 61.300 0.145 0.000 1.180 159 I CB 1.551 39.650 38.000 0.164 0.000 1.340 159 I HN 0.491 nan 8.210 nan 0.000 0.455 160 S N 3.529 119.282 115.700 0.088 0.000 2.594 160 S HA 0.578 5.082 4.470 0.056 0.000 0.296 160 S C -0.252 174.404 174.600 0.093 0.000 1.124 160 S CA -0.418 57.836 58.200 0.091 0.000 1.011 160 S CB 0.941 64.186 63.200 0.075 0.000 1.016 160 S HN 0.678 nan 8.310 nan 0.000 0.485 161 S N 2.773 118.553 115.700 0.133 0.000 2.701 161 S HA 0.650 5.154 4.470 0.056 0.000 0.228 161 S C 0.592 175.279 174.600 0.146 0.000 0.948 161 S CA -0.070 58.225 58.200 0.159 0.000 1.129 161 S CB 0.050 63.428 63.200 0.297 0.000 1.352 161 S HN 1.719 nan 8.310 nan 0.000 0.446 162 A N 0.536 123.420 122.820 0.106 0.000 5.295 162 A HA -0.318 4.036 4.320 0.056 0.000 0.313 162 A C 1.415 179.018 177.584 0.032 0.000 1.912 162 A CA 1.044 53.122 52.037 0.069 0.000 0.714 162 A CB -1.957 17.087 19.000 0.072 0.000 1.319 162 A HN 1.268 nan 8.150 nan 0.000 0.375 163 C N 0.503 119.799 119.300 -0.007 0.000 2.509 163 C HA 0.536 5.029 4.460 0.056 0.000 0.301 163 C C 2.019 177.020 174.990 0.019 0.000 1.317 163 C CA 0.779 59.811 59.018 0.023 0.000 1.667 163 C CB -1.774 26.014 27.740 0.081 0.000 1.717 163 C HN 1.421 nan 8.230 nan 0.000 0.595 164 A N -0.193 122.632 122.820 0.009 0.000 2.551 164 A HA 0.149 4.503 4.320 0.056 0.000 0.252 164 A C 1.931 179.515 177.584 -0.000 0.000 1.199 164 A CA 0.860 52.852 52.037 -0.075 0.000 0.972 164 A CB -0.482 18.460 19.000 -0.098 0.000 1.153 164 A HN 0.490 nan 8.150 nan 0.000 0.559 165 T N 0.125 114.730 114.554 0.086 0.000 2.597 165 T HA -0.259 4.125 4.350 0.056 0.000 0.267 165 T C 2.109 176.854 174.700 0.075 0.000 1.053 165 T CA 2.860 65.034 62.100 0.124 0.000 1.165 165 T CB -0.973 67.953 68.868 0.096 0.000 0.863 165 T HN 0.861 nan 8.240 nan 0.000 0.427 166 S N 1.669 117.378 115.700 0.015 0.000 2.474 166 S HA 0.260 4.764 4.470 0.056 0.000 0.235 166 S C 2.357 176.922 174.600 -0.058 0.000 0.997 166 S CA 0.790 58.980 58.200 -0.016 0.000 0.949 166 S CB -0.767 62.411 63.200 -0.036 0.000 0.766 166 S HN 0.853 nan 8.310 nan 0.000 0.517 167 A N 1.547 124.309 122.820 -0.097 0.000 1.898 167 A HA 0.060 4.414 4.320 0.056 0.000 0.214 167 A C 1.920 179.430 177.584 -0.124 0.000 1.183 167 A CA 1.207 53.152 52.037 -0.153 0.000 0.622 167 A CB -1.006 17.855 19.000 -0.230 0.000 0.824 167 A HN 0.690 nan 8.150 nan 0.000 0.444 168 H N -1.848 117.234 119.070 0.019 0.000 2.457 168 H HA -0.103 4.485 4.556 0.054 0.000 0.294 168 H C 2.117 177.431 175.328 -0.023 0.000 1.064 168 H CA 1.109 57.199 56.048 0.069 0.000 1.330 168 H CB -0.093 29.738 29.762 0.114 0.000 1.395 168 H HN 0.533 nan 8.280 nan 0.000 0.541 169 C N 0.078 119.426 119.300 0.081 0.000 2.453 169 C HA -0.111 4.383 4.460 0.056 0.000 0.277 169 C C 2.651 177.599 174.990 -0.071 0.000 1.262 169 C CA 0.788 59.823 59.018 0.028 0.000 1.718 169 C CB -0.713 27.039 27.740 0.020 0.000 2.031 169 C HN 0.530 nan 8.230 nan 0.000 0.480 170 I N 0.837 121.327 120.570 -0.133 0.000 2.252 170 I HA -0.075 4.129 4.170 0.056 0.000 0.245 170 I C 2.712 178.627 176.117 -0.337 0.000 1.102 170 I CA 1.705 62.887 61.300 -0.195 0.000 1.385 170 I CB -0.898 36.992 38.000 -0.182 0.000 1.064 170 I HN 0.432 nan 8.210 nan 0.000 0.414 171 G N 0.526 108.960 108.800 -0.610 0.000 2.442 171 G HA2 -0.316 3.677 3.960 0.056 0.000 0.219 171 G HA3 -0.316 3.677 3.960 0.056 0.000 0.219 171 G C 1.409 175.886 174.900 -0.705 0.000 1.141 171 G CA 1.186 45.437 45.100 -1.416 0.000 0.763 171 G HN 0.337 nan 8.290 nan 0.000 0.554 172 N N 0.461 118.994 118.700 -0.279 0.000 2.244 172 N HA 0.048 4.821 4.740 0.056 0.000 0.183 172 N C 2.405 177.894 175.510 -0.036 0.000 1.016 172 N CA 1.223 54.264 53.050 -0.016 0.000 0.866 172 N CB -0.188 38.364 38.487 0.107 0.000 0.980 172 N HN 0.270 nan 8.380 nan 0.000 0.430 173 A N -0.205 122.554 122.820 -0.102 0.000 1.902 173 A HA -0.075 4.279 4.320 0.056 0.000 0.217 173 A C 2.299 179.823 177.584 -0.099 0.000 1.181 173 A CA 1.238 53.212 52.037 -0.105 0.000 0.623 173 A CB -0.818 18.103 19.000 -0.131 0.000 0.818 173 A HN 0.152 nan 8.150 nan 0.000 0.443 174 V N 0.299 120.137 119.914 -0.126 0.000 2.332 174 V HA -0.289 3.865 4.120 0.056 0.000 0.248 174 V C 2.374 178.453 176.094 -0.026 0.000 1.055 174 V CA 2.348 64.597 62.300 -0.085 0.000 1.038 174 V CB -0.868 30.894 31.823 -0.101 0.000 0.651 174 V HN 0.652 nan 8.190 nan 0.000 0.450 175 E N -0.674 119.528 120.200 0.004 0.000 2.204 175 E HA -0.232 4.152 4.350 0.056 0.000 0.195 175 E C 2.345 178.964 176.600 0.031 0.000 0.990 175 E CA 0.852 57.283 56.400 0.052 0.000 0.821 175 E CB -0.118 29.644 29.700 0.104 0.000 0.750 175 E HN 0.529 nan 8.360 nan 0.000 0.477 176 Q N 0.175 119.981 119.800 0.009 0.000 2.119 176 Q HA -0.112 4.262 4.340 0.056 0.000 0.201 176 Q C 2.182 178.172 176.000 -0.017 0.000 0.972 176 Q CA 0.942 56.746 55.803 0.002 0.000 0.847 176 Q CB -0.080 28.646 28.738 -0.020 0.000 0.903 176 Q HN 0.296 nan 8.270 nan 0.000 0.433 177 I N 0.846 121.396 120.570 -0.033 0.000 2.286 177 I HA -0.244 3.960 4.170 0.056 0.000 0.245 177 I C 2.340 178.447 176.117 -0.016 0.000 1.104 177 I CA 1.162 62.438 61.300 -0.040 0.000 1.397 177 I CB -0.225 37.742 38.000 -0.055 0.000 1.072 177 I HN 0.186 nan 8.210 nan 0.000 0.417 178 Q N -0.164 119.635 119.800 -0.001 0.000 2.124 178 Q HA -0.128 4.246 4.340 0.056 0.000 0.202 178 Q C 2.052 178.060 176.000 0.014 0.000 0.977 178 Q CA 1.229 57.039 55.803 0.013 0.000 0.850 178 Q CB -0.214 28.542 28.738 0.030 0.000 0.901 178 Q HN 0.465 nan 8.270 nan 0.000 0.429 179 L N -0.227 121.006 121.223 0.016 0.000 2.610 179 L HA 0.067 4.440 4.340 0.056 0.000 0.232 179 L C 1.088 177.964 176.870 0.009 0.000 1.149 179 L CA 0.316 55.166 54.840 0.017 0.000 0.872 179 L CB -0.357 41.717 42.059 0.024 0.000 0.992 179 L HN 0.420 nan 8.230 nan 0.000 0.447 180 G N 0.345 109.146 108.800 0.001 0.000 2.187 180 G HA2 -0.358 3.636 3.960 0.056 0.000 0.261 180 G HA3 -0.358 3.636 3.960 0.056 0.000 0.261 180 G C 1.028 175.923 174.900 -0.008 0.000 1.000 180 G CA 0.827 45.924 45.100 -0.005 0.000 0.718 180 G HN 0.410 nan 8.290 nan 0.000 0.519 181 K N -0.989 119.407 120.400 -0.007 0.000 2.186 181 K HA 0.103 4.457 4.320 0.056 0.000 0.202 181 K C 1.113 177.700 176.600 -0.021 0.000 1.052 181 K CA 0.867 57.151 56.287 -0.004 0.000 0.965 181 K CB 0.057 32.564 32.500 0.010 0.000 0.746 181 K HN 0.435 nan 8.250 nan 0.000 0.457 182 Q N -0.285 119.489 119.800 -0.043 0.000 2.423 182 Q HA 0.142 4.515 4.340 0.056 0.000 0.278 182 Q C -0.526 175.402 176.000 -0.120 0.000 1.097 182 Q CA -0.364 55.394 55.803 -0.076 0.000 0.809 182 Q CB 1.996 30.685 28.738 -0.081 0.000 1.391 182 Q HN -0.043 nan 8.270 nan 0.000 0.428 183 D N 0.296 120.583 120.400 -0.189 0.000 2.262 183 D HA 0.260 4.934 4.640 0.056 0.000 0.212 183 D C 0.294 176.392 176.300 -0.337 0.000 0.964 183 D CA 0.895 54.704 54.000 -0.318 0.000 0.875 183 D CB 1.130 41.585 40.800 -0.576 0.000 0.996 183 D HN 0.374 nan 8.370 nan 0.000 0.497 184 I N 0.538 120.927 120.570 -0.301 0.000 2.686 184 I HA 0.284 4.488 4.170 0.056 0.000 0.295 184 I C -1.209 174.715 176.117 -0.321 0.000 1.114 184 I CA -0.804 60.294 61.300 -0.336 0.000 1.038 184 I CB 3.344 41.109 38.000 -0.391 0.000 1.238 184 I HN -0.414 nan 8.210 nan 0.000 0.420 185 V N 5.471 125.156 119.914 -0.381 0.000 2.612 185 V HA 0.362 4.516 4.120 0.056 0.000 0.301 185 V C -0.807 175.067 176.094 -0.367 0.000 1.059 185 V CA -0.583 61.544 62.300 -0.288 0.000 0.886 185 V CB 1.764 33.481 31.823 -0.177 0.000 1.007 185 V HN 0.391 nan 8.190 nan 0.000 0.426 186 F N 3.524 123.378 119.950 -0.160 0.000 2.444 186 F HA 0.678 5.239 4.527 0.056 0.000 0.360 186 F C 0.788 176.493 175.800 -0.159 0.000 1.106 186 F CA 0.072 57.961 58.000 -0.185 0.000 1.170 186 F CB 1.056 39.904 39.000 -0.253 0.000 1.113 186 F HN 0.590 nan 8.300 nan 0.000 0.521 187 A N 2.545 125.357 122.820 -0.015 0.000 2.374 187 A HA 0.964 5.318 4.320 0.056 0.000 0.317 187 A C 0.105 177.662 177.584 -0.044 0.000 1.094 187 A CA 0.070 52.080 52.037 -0.045 0.000 0.765 187 A CB 1.495 20.442 19.000 -0.089 0.000 1.268 187 A HN 1.052 nan 8.150 nan 0.000 0.438 188 G N -0.625 108.152 108.800 -0.038 0.000 2.491 188 G HA2 0.671 4.664 3.960 0.056 0.000 0.183 188 G HA3 0.671 4.664 3.960 0.056 0.000 0.183 188 G C -0.047 174.845 174.900 -0.013 0.000 1.221 188 G CA 0.478 45.554 45.100 -0.040 0.000 0.996 188 G HN 2.475 nan 8.290 nan 0.000 0.474 189 G N -2.099 106.699 108.800 -0.003 0.000 2.321 189 G HA2 0.812 4.806 3.960 0.056 0.000 0.296 189 G HA3 0.812 4.806 3.960 0.056 0.000 0.296 189 G C -0.425 174.503 174.900 0.047 0.000 1.287 189 G CA 0.857 45.972 45.100 0.026 0.000 0.846 189 G HN 2.237 nan 8.290 nan 0.000 0.508 190 G N -1.319 107.524 108.800 0.071 0.000 2.660 190 G HA2 0.685 4.679 3.960 0.056 0.000 0.290 190 G HA3 0.685 4.679 3.960 0.056 0.000 0.290 190 G C -1.988 172.980 174.900 0.114 0.000 1.432 190 G CA -0.203 44.968 45.100 0.118 0.000 0.807 190 G HN 0.734 nan 8.290 nan 0.000 0.485 191 E N -0.418 119.882 120.200 0.166 0.000 2.335 191 E HA 0.374 4.757 4.350 0.056 0.000 0.280 191 E C -0.315 176.398 176.600 0.188 0.000 0.918 191 E CA -0.689 55.786 56.400 0.125 0.000 0.765 191 E CB 1.663 31.402 29.700 0.065 0.000 1.218 191 E HN 0.715 nan 8.360 nan 0.000 0.425 192 E N 3.124 123.386 120.200 0.104 0.000 2.345 192 E HA 0.428 4.812 4.350 0.056 0.000 0.259 192 E C -0.848 175.785 176.600 0.056 0.000 1.117 192 E CA -0.832 55.614 56.400 0.076 0.000 0.913 192 E CB 1.161 30.858 29.700 -0.005 0.000 1.057 192 E HN 0.258 nan 8.360 nan 0.000 0.432 193 L N 2.395 123.622 121.223 0.006 0.000 2.343 193 L HA 0.441 4.815 4.340 0.056 0.000 0.278 193 L C -1.332 175.538 176.870 0.000 0.000 0.996 193 L CA -0.370 54.423 54.840 -0.079 0.000 0.831 193 L CB 0.777 42.616 42.059 -0.367 0.000 1.232 193 L HN 0.909 nan 8.230 nan 0.000 0.413 194 C N 2.132 121.496 119.300 0.105 0.000 3.239 194 C HA 0.429 4.922 4.460 0.056 0.000 0.329 194 C C 1.091 176.161 174.990 0.132 0.000 1.252 194 C CA -1.056 58.026 59.018 0.106 0.000 1.323 194 C CB 0.660 28.326 27.740 -0.123 0.000 1.663 194 C HN 1.044 nan 8.230 nan 0.000 0.487 195 W N 1.031 122.457 121.300 0.210 0.000 2.374 195 W HA -0.010 4.701 4.660 0.085 0.000 0.288 195 W C 1.059 177.654 176.519 0.126 0.000 1.218 195 W CA 1.818 59.253 57.345 0.149 0.000 1.245 195 W CB -1.036 28.471 29.460 0.078 0.000 1.126 195 W HN 0.885 nan 8.180 nan 0.000 0.545 196 E N 0.895 120.446 120.200 -1.081 0.000 2.086 196 E HA -0.290 4.094 4.350 0.056 0.000 0.200 196 E C 2.349 178.789 176.600 -0.267 0.000 1.012 196 E CA 3.041 58.836 56.400 -1.007 0.000 0.812 196 E CB -0.670 28.484 29.700 -0.910 0.000 0.743 196 E HN 0.419 nan 8.360 nan 0.000 0.453 197 M N -0.658 118.879 119.600 -0.106 0.000 2.325 197 M HA 0.121 4.635 4.480 0.056 0.000 0.265 197 M C 2.118 178.576 176.300 0.263 0.000 1.094 197 M CA 1.278 56.629 55.300 0.083 0.000 1.161 197 M CB 0.125 32.801 32.600 0.126 0.000 1.358 197 M HN 0.125 nan 8.290 nan 0.000 0.446 198 A N 0.565 123.554 122.820 0.281 0.000 1.940 198 A HA -0.231 4.123 4.320 0.056 0.000 0.219 198 A C 2.359 180.142 177.584 0.331 0.000 1.176 198 A CA 1.823 54.074 52.037 0.357 0.000 0.631 198 A CB -1.787 17.404 19.000 0.320 0.000 0.814 198 A HN 0.893 nan 8.150 nan 0.000 0.446 199 C N -0.893 118.583 119.300 0.293 0.000 2.419 199 C HA 0.009 4.503 4.460 0.056 0.000 0.281 199 C C 2.118 177.218 174.990 0.183 0.000 1.336 199 C CA 1.101 60.275 59.018 0.260 0.000 1.770 199 C CB -1.418 26.537 27.740 0.358 0.000 1.929 199 C HN 0.639 nan 8.230 nan 0.000 0.509 200 E N -0.048 120.237 120.200 0.142 0.000 2.208 200 E HA 0.020 4.404 4.350 0.056 0.000 0.193 200 E C 1.679 178.257 176.600 -0.036 0.000 0.988 200 E CA 1.175 57.582 56.400 0.011 0.000 0.828 200 E CB -0.185 29.457 29.700 -0.097 0.000 0.763 200 E HN 0.803 nan 8.360 nan 0.000 0.478 201 F N 0.556 120.570 119.950 0.107 0.000 2.234 201 F HA -0.089 4.470 4.527 0.053 0.000 0.296 201 F C 2.156 177.974 175.800 0.030 0.000 1.089 201 F CA 0.784 58.843 58.000 0.098 0.000 1.343 201 F CB 0.088 39.123 39.000 0.059 0.000 1.040 201 F HN -0.022 nan 8.300 nan 0.000 0.498 202 D N 0.401 120.924 120.400 0.205 0.000 2.117 202 D HA -0.149 4.525 4.640 0.056 0.000 0.197 202 D C 2.257 178.608 176.300 0.085 0.000 0.987 202 D CA 1.269 55.333 54.000 0.105 0.000 0.829 202 D CB -0.240 40.621 40.800 0.101 0.000 0.961 202 D HN 0.154 nan 8.370 nan 0.000 0.460 203 A N 0.683 123.555 122.820 0.086 0.000 2.076 203 A HA -0.134 4.220 4.320 0.056 0.000 0.220 203 A C 2.178 179.790 177.584 0.046 0.000 1.160 203 A CA 1.810 53.881 52.037 0.058 0.000 0.653 203 A CB -0.765 18.265 19.000 0.050 0.000 0.801 203 A HN 0.533 nan 8.150 nan 0.000 0.455 204 M N -3.198 116.439 119.600 0.061 0.000 2.419 204 M HA 0.472 4.986 4.480 0.056 0.000 0.252 204 M C 0.966 177.315 176.300 0.082 0.000 1.143 204 M CA 0.617 55.951 55.300 0.058 0.000 0.985 204 M CB 0.101 32.732 32.600 0.051 0.000 1.489 204 M HN 0.577 nan 8.290 nan 0.000 0.484 205 G N 0.999 109.845 108.800 0.076 0.000 2.179 205 G HA2 -0.303 3.691 3.960 0.056 0.000 0.257 205 G HA3 -0.303 3.691 3.960 0.056 0.000 0.257 205 G C 0.786 175.732 174.900 0.077 0.000 1.010 205 G CA 0.475 45.613 45.100 0.063 0.000 0.736 205 G HN 0.798 nan 8.290 nan 0.000 0.513 206 A N -1.020 121.866 122.820 0.110 0.000 2.123 206 A HA 0.610 4.963 4.320 0.056 0.000 0.214 206 A C 1.325 178.769 177.584 -0.233 0.000 1.152 206 A CA 0.789 52.888 52.037 0.104 0.000 0.728 206 A CB 0.114 19.347 19.000 0.389 0.000 0.814 206 A HN 0.650 nan 8.150 nan 0.000 0.464 207 L N -0.155 120.913 121.223 -0.258 0.000 2.360 207 L HA 0.355 4.728 4.340 0.056 0.000 0.271 207 L C 0.732 177.521 176.870 -0.135 0.000 1.057 207 L CA -0.578 54.047 54.840 -0.359 0.000 0.803 207 L CB 1.510 43.409 42.059 -0.268 0.000 1.207 207 L HN 0.160 nan 8.230 nan 0.000 0.445 208 S N -0.030 115.619 115.700 -0.087 0.000 2.549 208 S HA 0.186 4.690 4.470 0.056 0.000 0.279 208 S C 0.710 175.311 174.600 0.001 0.000 1.321 208 S CA 0.146 58.363 58.200 0.029 0.000 1.054 208 S CB 0.552 63.815 63.200 0.105 0.000 0.899 208 S HN 0.823 nan 8.310 nan 0.000 0.497 209 T N 1.267 115.818 114.554 -0.005 0.000 3.009 209 T HA 0.314 4.697 4.350 0.056 0.000 0.267 209 T C 0.735 175.357 174.700 -0.131 0.000 0.942 209 T CA -0.521 61.525 62.100 -0.090 0.000 0.883 209 T CB 0.034 68.845 68.868 -0.095 0.000 1.192 209 T HN 0.576 nan 8.240 nan 0.000 0.524 210 K N 0.771 121.074 120.400 -0.161 0.000 2.404 210 K HA 0.217 4.570 4.320 0.056 0.000 0.194 210 K C -0.397 175.814 176.600 -0.647 0.000 1.023 210 K CA 0.189 56.230 56.287 -0.409 0.000 1.094 210 K CB 0.098 32.270 32.500 -0.545 0.000 0.841 210 K HN 0.540 nan 8.250 nan 0.000 0.523 211 Y N 0.196 120.490 120.300 -0.010 0.000 2.715 211 Y HA 0.235 4.818 4.550 0.055 0.000 0.255 211 Y C 1.046 176.965 175.900 0.030 0.000 1.139 211 Y CA -0.632 57.475 58.100 0.012 0.000 1.151 211 Y CB 0.119 38.592 38.460 0.023 0.000 1.201 211 Y HN -0.035 nan 8.280 nan 0.000 0.556 212 N N 0.681 119.436 118.700 0.091 0.000 2.289 212 N HA -0.156 4.617 4.740 0.056 0.000 0.184 212 N C 0.864 176.490 175.510 0.194 0.000 1.016 212 N CA 1.401 54.541 53.050 0.150 0.000 0.872 212 N CB 0.080 38.620 38.487 0.088 0.000 0.973 212 N HN 0.459 nan 8.380 nan 0.000 0.433 213 D N -0.225 120.242 120.400 0.112 0.000 2.277 213 D HA -0.026 4.648 4.640 0.056 0.000 0.208 213 D C 0.482 176.832 176.300 0.083 0.000 0.962 213 D CA 0.890 54.932 54.000 0.069 0.000 0.865 213 D CB 0.076 40.894 40.800 0.030 0.000 0.939 213 D HN 0.314 nan 8.370 nan 0.000 0.510 214 T N -2.036 112.596 114.554 0.131 0.000 3.317 214 T HA 0.336 4.720 4.350 0.056 0.000 0.361 214 T C -2.331 172.457 174.700 0.146 0.000 1.499 214 T CA -1.707 60.468 62.100 0.125 0.000 1.529 214 T CB 1.902 70.849 68.868 0.131 0.000 0.997 214 T HN -0.272 nan 8.240 nan 0.000 0.624 215 P HA -0.155 nan 4.420 nan 0.000 0.216 215 P C 1.339 178.698 177.300 0.097 0.000 1.154 215 P CA 1.280 64.470 63.100 0.150 0.000 0.865 215 P CB 0.140 31.949 31.700 0.181 0.000 0.789 216 E N -0.736 119.508 120.200 0.073 0.000 2.472 216 E HA -0.117 4.267 4.350 0.056 0.000 0.200 216 E C 1.188 177.787 176.600 -0.002 0.000 1.046 216 E CA 0.634 57.056 56.400 0.036 0.000 0.871 216 E CB -0.154 29.565 29.700 0.031 0.000 0.806 216 E HN 0.310 nan 8.360 nan 0.000 0.533 217 K N -0.523 119.869 120.400 -0.014 0.000 2.374 217 K HA 0.227 4.581 4.320 0.056 0.000 0.202 217 K C 1.568 177.990 176.600 -0.296 0.000 1.040 217 K CA 0.271 56.490 56.287 -0.113 0.000 1.085 217 K CB 0.831 33.289 32.500 -0.070 0.000 0.873 217 K HN -0.005 nan 8.250 nan 0.000 0.539 218 A N 1.361 124.096 122.820 -0.141 0.000 1.877 218 A HA -0.067 4.287 4.320 0.056 0.000 0.216 218 A C 1.489 178.974 177.584 -0.165 0.000 1.186 218 A CA 1.219 53.177 52.037 -0.132 0.000 0.620 218 A CB -0.239 18.820 19.000 0.099 0.000 0.822 218 A HN 0.155 nan 8.150 nan 0.000 0.443 219 S N 0.566 116.215 115.700 -0.084 0.000 2.405 219 S HA 0.383 4.887 4.470 0.056 0.000 0.291 219 S C 0.263 174.795 174.600 -0.114 0.000 1.137 219 S CA -0.540 57.622 58.200 -0.062 0.000 1.061 219 S CB -0.272 62.917 63.200 -0.020 0.000 1.001 219 S HN 0.486 nan 8.310 nan 0.000 0.507 220 R N 2.534 122.956 120.500 -0.130 0.000 2.674 220 R HA 0.240 4.614 4.340 0.056 0.000 0.270 220 R C -0.613 175.616 176.300 -0.119 0.000 1.492 220 R CA -0.671 55.353 56.100 -0.126 0.000 1.624 220 R CB -0.573 29.627 30.300 -0.166 0.000 1.307 220 R HN 0.325 nan 8.270 nan 0.000 0.683 221 T N 1.725 116.163 114.554 -0.195 0.000 2.891 221 T HA -0.086 4.298 4.350 0.056 0.000 0.296 221 T C 0.227 174.719 174.700 -0.347 0.000 1.025 221 T CA 0.914 62.770 62.100 -0.408 0.000 1.149 221 T CB -0.175 68.292 68.868 -0.668 0.000 1.007 221 T HN 0.674 nan 8.240 nan 0.000 0.528 222 Y N -1.524 118.782 120.300 0.010 0.000 4.894 222 Y HA -0.265 4.320 4.550 0.057 0.000 0.270 222 Y C 0.823 176.724 175.900 0.000 0.000 0.930 222 Y CA 0.480 58.585 58.100 0.008 0.000 1.814 222 Y CB -1.524 36.941 38.460 0.007 0.000 1.235 222 Y HN 0.694 nan 8.280 nan 0.000 0.480 223 D N 1.066 121.523 120.400 0.096 0.000 2.389 223 D HA 0.485 5.158 4.640 0.056 0.000 0.247 223 D C 1.163 177.476 176.300 0.020 0.000 1.128 223 D CA 0.779 54.817 54.000 0.063 0.000 0.884 223 D CB 1.398 42.222 40.800 0.041 0.000 1.194 223 D HN 0.251 nan 8.370 nan 0.000 0.441 224 A N 3.228 126.019 122.820 -0.049 0.000 2.076 224 A HA -0.193 4.161 4.320 0.056 0.000 0.220 224 A C 1.091 178.428 177.584 -0.413 0.000 1.160 224 A CA 1.444 53.337 52.037 -0.240 0.000 0.653 224 A CB -0.592 18.195 19.000 -0.354 0.000 0.801 224 A HN 0.795 nan 8.150 nan 0.000 0.455 225 H N -0.781 118.345 119.070 0.093 0.000 2.469 225 H HA 0.193 4.783 4.556 0.056 0.000 0.286 225 H C 0.545 175.979 175.328 0.176 0.000 1.106 225 H CA -0.335 55.797 56.048 0.140 0.000 1.055 225 H CB 0.082 29.953 29.762 0.182 0.000 1.618 225 H HN 0.596 nan 8.280 nan 0.000 0.559 226 R N 1.513 122.099 120.500 0.144 0.000 2.694 226 R HA 0.030 4.404 4.340 0.056 0.000 0.268 226 R C -0.550 175.853 176.300 0.171 0.000 1.061 226 R CA 0.305 56.475 56.100 0.116 0.000 1.133 226 R CB 0.504 30.830 30.300 0.044 0.000 1.020 226 R HN 0.242 nan 8.270 nan 0.000 0.475 227 D N 0.430 120.944 120.400 0.190 0.000 3.007 227 D HA 0.232 4.906 4.640 0.056 0.000 0.363 227 D C -0.082 176.288 176.300 0.116 0.000 1.474 227 D CA 0.054 54.152 54.000 0.162 0.000 0.767 227 D CB 0.303 41.215 40.800 0.186 0.000 1.227 227 D HN 0.950 nan 8.370 nan 0.000 0.471 228 G N 0.454 109.321 108.800 0.110 0.000 2.484 228 G HA2 0.215 4.209 3.960 0.056 0.000 0.685 228 G HA3 0.215 4.209 3.960 0.056 0.000 0.685 228 G C -0.517 174.443 174.900 0.100 0.000 1.294 228 G CA -0.705 44.445 45.100 0.084 0.000 0.879 228 G HN 0.374 nan 8.290 nan 0.000 0.646 229 F N -0.303 119.686 119.950 0.065 0.000 2.378 229 F HA 0.782 5.340 4.527 0.051 0.000 0.319 229 F C 0.315 176.136 175.800 0.035 0.000 1.155 229 F CA -1.422 56.599 58.000 0.035 0.000 1.157 229 F CB 1.192 40.226 39.000 0.057 0.000 1.252 229 F HN 0.401 nan 8.300 nan 0.000 0.550 230 V N 4.614 124.725 119.914 0.328 0.000 2.333 230 V HA 0.231 4.385 4.120 0.056 0.000 0.274 230 V C 0.320 176.620 176.094 0.344 0.000 1.028 230 V CA -0.818 61.609 62.300 0.211 0.000 0.851 230 V CB 0.834 32.749 31.823 0.152 0.000 1.000 230 V HN 0.843 nan 8.190 nan 0.000 0.456 231 I N 4.795 125.524 120.570 0.265 0.000 2.872 231 I HA 0.407 4.611 4.170 0.056 0.000 0.291 231 I C 0.564 176.778 176.117 0.163 0.000 1.216 231 I CA 0.751 62.204 61.300 0.255 0.000 1.424 231 I CB 0.707 38.795 38.000 0.145 0.000 1.351 231 I HN 0.794 nan 8.210 nan 0.000 0.592 232 A N 4.777 127.635 122.820 0.062 0.000 2.593 232 A HA 0.887 5.240 4.320 0.056 0.000 0.290 232 A C -0.645 176.894 177.584 -0.076 0.000 1.126 232 A CA -0.066 51.955 52.037 -0.028 0.000 0.695 232 A CB 1.314 20.316 19.000 0.004 0.000 1.290 232 A HN 0.848 nan 8.150 nan 0.000 0.414 233 G N -1.764 106.954 108.800 -0.137 0.000 2.680 233 G HA2 0.936 4.930 3.960 0.056 0.000 0.290 233 G HA3 0.936 4.930 3.960 0.056 0.000 0.290 233 G C -0.095 174.669 174.900 -0.226 0.000 1.355 233 G CA -0.198 44.844 45.100 -0.097 0.000 0.903 233 G HN 2.310 nan 8.290 nan 0.000 0.474 234 G N -1.950 106.701 108.800 -0.248 0.000 2.340 234 G HA2 0.610 4.604 3.960 0.056 0.000 0.282 234 G HA3 0.610 4.604 3.960 0.056 0.000 0.282 234 G C -0.363 174.463 174.900 -0.124 0.000 1.312 234 G CA 0.192 44.964 45.100 -0.547 0.000 0.942 234 G HN 1.912 nan 8.290 nan 0.000 0.495 235 G N -1.762 106.972 108.800 -0.110 0.000 2.695 235 G HA2 1.006 5.000 3.960 0.056 0.000 0.290 235 G HA3 1.006 5.000 3.960 0.056 0.000 0.290 235 G C -0.366 174.513 174.900 -0.034 0.000 1.410 235 G CA 0.235 45.346 45.100 0.018 0.000 0.844 235 G HN 1.977 nan 8.290 nan 0.000 0.478 236 G N -1.169 107.612 108.800 -0.032 0.000 2.733 236 G HA2 0.670 4.664 3.960 0.056 0.000 0.297 236 G HA3 0.670 4.664 3.960 0.056 0.000 0.297 236 G C -1.660 173.204 174.900 -0.060 0.000 1.422 236 G CA -0.651 44.406 45.100 -0.072 0.000 0.942 236 G HN 0.772 nan 8.290 nan 0.000 0.510 237 M N 1.094 120.652 119.600 -0.071 0.000 2.325 237 M HA 0.575 5.089 4.480 0.056 0.000 0.285 237 M C -0.870 175.392 176.300 -0.063 0.000 1.119 237 M CA -0.624 54.640 55.300 -0.060 0.000 0.959 237 M CB 2.295 34.856 32.600 -0.064 0.000 1.737 237 M HN 1.056 nan 8.290 nan 0.000 0.486 238 V N 1.644 121.522 119.914 -0.060 0.000 2.914 238 V HA 0.916 5.069 4.120 0.056 0.000 0.314 238 V C -1.127 174.922 176.094 -0.075 0.000 1.084 238 V CA -0.927 61.329 62.300 -0.072 0.000 0.963 238 V CB 1.962 33.720 31.823 -0.108 0.000 1.025 238 V HN 0.567 nan 8.190 nan 0.000 0.432 239 V N 3.479 123.335 119.914 -0.096 0.000 2.334 239 V HA 0.353 4.507 4.120 0.056 0.000 0.267 239 V C 0.152 176.123 176.094 -0.205 0.000 1.040 239 V CA -0.365 61.792 62.300 -0.238 0.000 0.866 239 V CB 1.043 32.732 31.823 -0.223 0.000 1.019 239 V HN 0.726 nan 8.190 nan 0.000 0.468 240 V N 5.150 124.917 119.914 -0.246 0.000 2.406 240 V HA 0.418 4.572 4.120 0.056 0.000 0.272 240 V C 0.136 176.108 176.094 -0.202 0.000 1.043 240 V CA -0.235 61.957 62.300 -0.181 0.000 0.915 240 V CB 1.211 32.935 31.823 -0.164 0.000 0.988 240 V HN 0.948 nan 8.190 nan 0.000 0.466 241 E N 2.686 122.804 120.200 -0.138 0.000 2.317 241 E HA 0.342 4.726 4.350 0.056 0.000 0.270 241 E C -0.702 175.858 176.600 -0.066 0.000 0.885 241 E CA -0.749 55.581 56.400 -0.116 0.000 0.760 241 E CB 1.787 31.448 29.700 -0.065 0.000 1.227 241 E HN 0.707 nan 8.360 nan 0.000 0.434 242 E N 3.444 123.608 120.200 -0.059 0.000 2.392 242 E HA -0.036 4.348 4.350 0.056 0.000 0.264 242 E C 0.821 177.433 176.600 0.020 0.000 1.024 242 E CA -0.132 56.255 56.400 -0.022 0.000 0.903 242 E CB 1.114 30.800 29.700 -0.024 0.000 0.963 242 E HN 0.579 nan 8.360 nan 0.000 0.432 243 L N 5.337 126.564 121.223 0.006 0.000 1.971 243 L HA -0.240 4.134 4.340 0.056 0.000 0.215 243 L C 1.916 178.795 176.870 0.014 0.000 1.072 243 L CA 2.010 56.852 54.840 0.003 0.000 0.758 243 L CB -0.537 41.519 42.059 -0.006 0.000 0.889 243 L HN 0.561 nan 8.230 nan 0.000 0.433 244 E N -0.904 119.311 120.200 0.024 0.000 2.058 244 E HA -0.269 4.114 4.350 0.056 0.000 0.194 244 E C 2.253 178.871 176.600 0.029 0.000 0.997 244 E CA 1.466 57.878 56.400 0.021 0.000 0.801 244 E CB -0.669 29.046 29.700 0.025 0.000 0.746 244 E HN 0.678 nan 8.360 nan 0.000 0.450 245 H N 0.186 119.239 119.070 -0.029 0.000 2.319 245 H HA -0.123 4.467 4.556 0.057 0.000 0.299 245 H C 1.809 177.118 175.328 -0.032 0.000 1.092 245 H CA 1.879 57.910 56.048 -0.029 0.000 1.302 245 H CB 0.191 29.932 29.762 -0.035 0.000 1.373 245 H HN 0.145 nan 8.280 nan 0.000 0.497 246 A N 1.221 124.062 122.820 0.035 0.000 1.858 246 A HA -0.118 4.236 4.320 0.056 0.000 0.216 246 A C 2.887 180.432 177.584 -0.065 0.000 1.190 246 A CA 1.379 53.404 52.037 -0.020 0.000 0.617 246 A CB -0.986 18.013 19.000 -0.003 0.000 0.827 246 A HN 0.411 nan 8.150 nan 0.000 0.443 247 L N -0.624 120.569 121.223 -0.051 0.000 2.042 247 L HA -0.244 4.130 4.340 0.056 0.000 0.210 247 L C 3.079 179.909 176.870 -0.067 0.000 1.076 247 L CA 1.196 56.004 54.840 -0.053 0.000 0.749 247 L CB -0.618 41.417 42.059 -0.039 0.000 0.893 247 L HN 0.449 nan 8.230 nan 0.000 0.432 248 A N 0.863 123.631 122.820 -0.086 0.000 1.978 248 A HA -0.212 4.141 4.320 0.056 0.000 0.220 248 A C 2.267 179.781 177.584 -0.117 0.000 1.170 248 A CA 1.871 53.848 52.037 -0.100 0.000 0.636 248 A CB -0.563 18.366 19.000 -0.118 0.000 0.810 248 A HN 0.604 nan 8.150 nan 0.000 0.448 249 R N -1.372 119.038 120.500 -0.150 0.000 2.334 249 R HA 0.342 4.716 4.340 0.056 0.000 0.216 249 R C 0.979 177.237 176.300 -0.071 0.000 0.905 249 R CA 0.686 56.712 56.100 -0.124 0.000 1.064 249 R CB -0.578 29.622 30.300 -0.167 0.000 1.046 249 R HN 0.758 nan 8.270 nan 0.000 0.508 250 G N 0.829 109.592 108.800 -0.062 0.000 2.221 250 G HA2 -0.320 3.674 3.960 0.056 0.000 0.265 250 G HA3 -0.320 3.674 3.960 0.056 0.000 0.265 250 G C 0.270 175.153 174.900 -0.029 0.000 1.041 250 G CA 0.152 45.228 45.100 -0.040 0.000 0.807 250 G HN 0.709 nan 8.290 nan 0.000 0.502 251 A N 0.098 122.895 122.820 -0.038 0.000 2.425 251 A HA 0.540 4.894 4.320 0.056 0.000 0.242 251 A C 0.633 178.202 177.584 -0.026 0.000 1.077 251 A CA 0.135 52.158 52.037 -0.022 0.000 0.781 251 A CB 0.237 19.219 19.000 -0.030 0.000 1.020 251 A HN 0.951 nan 8.150 nan 0.000 0.494 252 H N 1.823 120.829 119.070 -0.108 0.000 2.620 252 H HA 0.437 5.027 4.556 0.056 0.000 0.313 252 H C -1.088 174.113 175.328 -0.212 0.000 1.075 252 H CA -0.109 55.831 56.048 -0.180 0.000 1.397 252 H CB 0.392 30.010 29.762 -0.241 0.000 1.446 252 H HN 0.481 nan 8.280 nan 0.000 0.493 253 I N 6.760 126.882 120.570 -0.746 0.000 2.355 253 I HA -0.008 4.195 4.170 0.056 0.000 0.288 253 I C 0.073 175.808 176.117 -0.636 0.000 0.999 253 I CA -0.623 60.366 61.300 -0.519 0.000 1.163 253 I CB 1.121 38.975 38.000 -0.243 0.000 1.316 253 I HN 0.666 nan 8.210 nan 0.000 0.454 254 Y N 5.091 125.164 120.300 -0.377 0.000 2.184 254 Y HA 0.162 4.747 4.550 0.057 0.000 0.290 254 Y C 1.306 177.125 175.900 -0.135 0.000 1.129 254 Y CA 1.100 59.074 58.100 -0.209 0.000 1.144 254 Y CB 0.102 38.518 38.460 -0.073 0.000 0.995 254 Y HN 0.687 nan 8.280 nan 0.000 0.513 255 A N -1.025 121.827 122.820 0.053 0.000 2.456 255 A HA 0.395 4.749 4.320 0.056 0.000 0.294 255 A C -1.509 176.074 177.584 -0.002 0.000 1.057 255 A CA -0.840 51.205 52.037 0.013 0.000 0.623 255 A CB 0.554 19.573 19.000 0.032 0.000 1.338 255 A HN 0.040 nan 8.150 nan 0.000 0.464 256 E N 0.051 120.247 120.200 -0.007 0.000 2.191 256 E HA 0.621 5.005 4.350 0.056 0.000 0.274 256 E C -1.308 175.290 176.600 -0.003 0.000 0.948 256 E CA -0.638 55.756 56.400 -0.010 0.000 0.802 256 E CB 1.093 30.787 29.700 -0.010 0.000 1.137 256 E HN 0.461 nan 8.360 nan 0.000 0.397 257 I N 5.509 126.074 120.570 -0.008 0.000 2.278 257 I HA 0.015 4.219 4.170 0.056 0.000 0.296 257 I C 1.168 177.298 176.117 0.021 0.000 1.121 257 I CA -0.200 61.100 61.300 0.000 0.000 1.267 257 I CB 0.825 38.812 38.000 -0.022 0.000 1.447 257 I HN 0.477 nan 8.210 nan 0.000 0.509 258 V N 2.584 122.516 119.914 0.029 0.000 3.461 258 V HA 0.392 4.546 4.120 0.056 0.000 0.267 258 V C 0.831 176.961 176.094 0.060 0.000 1.186 258 V CA 0.423 62.746 62.300 0.037 0.000 1.154 258 V CB -0.679 31.160 31.823 0.027 0.000 0.802 258 V HN 0.664 nan 8.190 nan 0.000 0.474 259 G N -0.652 108.197 108.800 0.080 0.000 2.746 259 G HA2 0.538 4.531 3.960 0.056 0.000 0.297 259 G HA3 0.538 4.531 3.960 0.056 0.000 0.297 259 G C -2.255 172.752 174.900 0.179 0.000 1.426 259 G CA -0.555 44.611 45.100 0.110 0.000 0.989 259 G HN 0.334 nan 8.290 nan 0.000 0.520 260 Y N 1.337 121.653 120.300 0.026 0.000 2.307 260 Y HA 0.664 5.247 4.550 0.055 0.000 0.323 260 Y C -0.152 175.768 175.900 0.033 0.000 1.100 260 Y CA -1.215 56.898 58.100 0.022 0.000 1.140 260 Y CB 1.604 40.077 38.460 0.023 0.000 1.159 260 Y HN 0.842 nan 8.280 nan 0.000 0.436 261 G N 3.037 111.736 108.800 -0.169 0.000 2.416 261 G HA2 0.742 4.735 3.960 0.056 0.000 0.329 261 G HA3 0.742 4.735 3.960 0.056 0.000 0.329 261 G C -1.569 173.133 174.900 -0.330 0.000 1.173 261 G CA -0.602 44.335 45.100 -0.271 0.000 0.929 261 G HN 1.199 nan 8.290 nan 0.000 0.475 262 A N 1.512 124.157 122.820 -0.292 0.000 2.530 262 A HA 0.775 5.129 4.320 0.056 0.000 0.279 262 A C 0.011 177.584 177.584 -0.017 0.000 1.109 262 A CA -0.050 51.956 52.037 -0.052 0.000 0.763 262 A CB 0.948 19.901 19.000 -0.080 0.000 1.257 262 A HN 1.468 nan 8.150 nan 0.000 0.424 263 T N -1.452 113.135 114.554 0.056 0.000 2.773 263 T HA 0.871 5.254 4.350 0.056 0.000 0.278 263 T C -0.162 174.566 174.700 0.048 0.000 1.011 263 T CA -0.533 61.580 62.100 0.022 0.000 1.014 263 T CB 1.841 70.709 68.868 0.000 0.000 1.293 263 T HN 1.250 nan 8.240 nan 0.000 0.554 264 S N -0.968 114.742 115.700 0.017 0.000 2.547 264 S HA 0.447 4.950 4.470 0.056 0.000 0.281 264 S C -0.198 174.404 174.600 0.002 0.000 1.118 264 S CA -0.624 57.588 58.200 0.020 0.000 0.947 264 S CB 1.606 64.810 63.200 0.008 0.000 1.053 264 S HN 0.705 nan 8.310 nan 0.000 0.482 265 D N 2.827 123.229 120.400 0.004 0.000 2.137 265 D HA 0.150 4.824 4.640 0.056 0.000 0.202 265 D C 1.488 177.783 176.300 -0.008 0.000 0.970 265 D CA 1.518 55.511 54.000 -0.012 0.000 0.837 265 D CB -0.485 40.307 40.800 -0.013 0.000 0.981 265 D HN 1.038 nan 8.370 nan 0.000 0.475 266 G N 0.027 108.827 108.800 0.001 0.000 2.323 266 G HA2 -0.123 3.871 3.960 0.056 0.000 0.292 266 G HA3 -0.123 3.871 3.960 0.056 0.000 0.292 266 G C 0.684 175.582 174.900 -0.004 0.000 1.040 266 G CA 0.936 46.035 45.100 -0.002 0.000 0.942 266 G HN 0.612 nan 8.290 nan 0.000 0.506 267 A N -1.116 121.702 122.820 -0.002 0.000 1.808 267 A HA 0.628 4.982 4.320 0.056 0.000 0.190 267 A C 0.407 177.989 177.584 -0.004 0.000 1.822 267 A CA 1.133 53.167 52.037 -0.005 0.000 1.090 267 A CB 0.570 19.564 19.000 -0.010 0.000 1.004 267 A HN 0.411 nan 8.150 nan 0.000 0.602 268 D N -0.154 120.246 120.400 -0.001 0.000 2.457 268 D HA 0.569 5.243 4.640 0.056 0.000 0.240 268 D C -0.454 175.844 176.300 -0.003 0.000 1.041 268 D CA -0.339 53.658 54.000 -0.005 0.000 0.861 268 D CB 1.077 41.874 40.800 -0.005 0.000 1.394 268 D HN 0.117 nan 8.370 nan 0.000 0.473 269 M N 2.504 122.084 119.600 -0.033 0.000 2.314 269 M HA 0.169 4.683 4.480 0.056 0.000 0.342 269 M C 1.165 177.364 176.300 -0.167 0.000 1.171 269 M CA -0.464 54.799 55.300 -0.062 0.000 1.098 269 M CB 1.366 33.919 32.600 -0.079 0.000 1.559 269 M HN 0.634 nan 8.290 nan 0.000 0.459 270 V N -0.645 119.068 119.914 -0.336 0.000 1.878 270 V HA -0.280 3.873 4.120 0.056 0.000 0.079 270 V C -0.056 175.958 176.094 -0.133 0.000 0.474 270 V CA 1.495 63.345 62.300 -0.749 0.000 1.423 270 V CB -2.624 28.619 31.823 -0.966 0.000 1.673 270 V HN 1.162 nan 8.190 nan 0.000 0.860 271 A N 0.698 123.520 122.820 0.003 0.000 2.381 271 A HA 0.888 5.241 4.320 0.056 0.000 0.299 271 A C -2.393 175.234 177.584 0.072 0.000 1.049 271 A CA -1.220 50.857 52.037 0.066 0.000 0.715 271 A CB 1.616 20.630 19.000 0.023 0.000 1.222 271 A HN 0.503 nan 8.150 nan 0.000 0.428 272 P HA 0.229 nan 4.420 nan 0.000 0.280 272 P C -0.180 177.103 177.300 -0.029 0.000 1.244 272 P CA 0.073 63.177 63.100 0.007 0.000 0.784 272 P CB 1.428 33.120 31.700 -0.014 0.000 0.913 273 S N 1.591 117.254 115.700 -0.062 0.000 2.474 273 S HA 0.369 4.873 4.470 0.056 0.000 0.320 273 S C 1.662 176.205 174.600 -0.095 0.000 1.067 273 S CA -0.134 58.033 58.200 -0.056 0.000 1.127 273 S CB 0.242 63.418 63.200 -0.040 0.000 0.971 273 S HN 0.565 nan 8.310 nan 0.000 0.472 274 G N 3.693 112.442 108.800 -0.085 0.000 2.681 274 G HA2 -0.404 3.590 3.960 0.056 0.000 0.224 274 G HA3 -0.404 3.590 3.960 0.056 0.000 0.224 274 G C 1.207 176.048 174.900 -0.098 0.000 1.100 274 G CA 1.602 46.643 45.100 -0.099 0.000 0.743 274 G HN 0.927 nan 8.290 nan 0.000 0.612 275 E N 0.488 120.645 120.200 -0.072 0.000 2.110 275 E HA 0.080 4.464 4.350 0.056 0.000 0.193 275 E C 2.475 179.034 176.600 -0.069 0.000 0.988 275 E CA 1.621 57.985 56.400 -0.060 0.000 0.804 275 E CB -1.041 28.633 29.700 -0.044 0.000 0.745 275 E HN 0.252 nan 8.360 nan 0.000 0.458 276 G N 0.418 109.167 108.800 -0.085 0.000 2.408 276 G HA2 -0.192 3.801 3.960 0.056 0.000 0.217 276 G HA3 -0.192 3.801 3.960 0.056 0.000 0.217 276 G C 1.747 176.597 174.900 -0.084 0.000 1.150 276 G CA 0.868 45.922 45.100 -0.075 0.000 0.776 276 G HN 0.491 nan 8.290 nan 0.000 0.542 277 A N 0.111 122.833 122.820 -0.164 0.000 1.930 277 A HA 0.157 4.510 4.320 0.056 0.000 0.217 277 A C 2.572 180.141 177.584 -0.025 0.000 1.175 277 A CA 1.561 53.511 52.037 -0.146 0.000 0.627 277 A CB -0.465 18.293 19.000 -0.403 0.000 0.815 277 A HN 0.224 nan 8.150 nan 0.000 0.443 278 V N 0.131 120.014 119.914 -0.052 0.000 2.295 278 V HA -0.278 3.876 4.120 0.056 0.000 0.246 278 V C 2.647 178.711 176.094 -0.049 0.000 1.049 278 V CA 2.297 64.569 62.300 -0.046 0.000 1.024 278 V CB -0.791 31.000 31.823 -0.052 0.000 0.648 278 V HN 0.532 nan 8.190 nan 0.000 0.447 279 R N -1.120 119.353 120.500 -0.044 0.000 2.092 279 R HA -0.171 4.203 4.340 0.056 0.000 0.231 279 R C 2.405 178.684 176.300 -0.035 0.000 1.119 279 R CA 1.626 57.699 56.100 -0.045 0.000 0.970 279 R CB -0.891 29.383 30.300 -0.044 0.000 0.864 279 R HN 0.548 nan 8.270 nan 0.000 0.440 280 C N 0.818 120.114 119.300 -0.007 0.000 2.432 280 C HA -0.089 4.405 4.460 0.056 0.000 0.277 280 C C 2.620 177.620 174.990 0.017 0.000 1.249 280 C CA 0.935 59.963 59.018 0.018 0.000 1.725 280 C CB -0.670 27.130 27.740 0.100 0.000 2.028 280 C HN 0.463 nan 8.230 nan 0.000 0.477 281 M N -0.130 119.489 119.600 0.031 0.000 2.132 281 M HA -0.150 4.364 4.480 0.056 0.000 0.263 281 M C 2.258 178.531 176.300 -0.044 0.000 1.065 281 M CA 1.843 57.152 55.300 0.014 0.000 1.122 281 M CB -0.431 32.176 32.600 0.012 0.000 1.365 281 M HN 0.324 nan 8.290 nan 0.000 0.411 282 K N 0.068 120.423 120.400 -0.075 0.000 2.063 282 K HA -0.167 4.187 4.320 0.056 0.000 0.208 282 K C 1.951 178.536 176.600 -0.024 0.000 1.048 282 K CA 1.540 57.781 56.287 -0.077 0.000 0.928 282 K CB -0.191 32.263 32.500 -0.078 0.000 0.713 282 K HN 0.297 nan 8.250 nan 0.000 0.442 283 M N -0.006 119.574 119.600 -0.033 0.000 2.159 283 M HA -0.159 4.355 4.480 0.056 0.000 0.263 283 M C 1.955 178.258 176.300 0.005 0.000 1.063 283 M CA 1.775 57.053 55.300 -0.037 0.000 1.110 283 M CB -0.017 32.534 32.600 -0.081 0.000 1.374 283 M HN 0.189 nan 8.290 nan 0.000 0.411 284 A N -0.017 122.808 122.820 0.009 0.000 2.014 284 A HA -0.076 4.277 4.320 0.056 0.000 0.218 284 A C 1.884 179.505 177.584 0.062 0.000 1.163 284 A CA 1.231 53.294 52.037 0.044 0.000 0.652 284 A CB -0.532 18.501 19.000 0.055 0.000 0.808 284 A HN 0.622 nan 8.150 nan 0.000 0.449 285 M N -0.710 118.918 119.600 0.047 0.000 2.556 285 M HA 0.035 4.549 4.480 0.056 0.000 0.245 285 M C 0.680 177.010 176.300 0.050 0.000 1.128 285 M CA 0.160 55.484 55.300 0.040 0.000 1.069 285 M CB -0.001 32.596 32.600 -0.005 0.000 1.469 285 M HN 0.439 nan 8.290 nan 0.000 0.494 286 H N 0.499 119.559 119.070 -0.017 0.000 3.091 286 H HA 0.104 4.694 4.556 0.056 0.000 0.289 286 H C 0.966 176.292 175.328 -0.003 0.000 0.995 286 H CA 1.655 57.694 56.048 -0.016 0.000 1.461 286 H CB 0.362 30.111 29.762 -0.022 0.000 1.510 286 H HN 0.560 nan 8.280 nan 0.000 0.546 287 G N 4.014 112.573 108.800 -0.402 0.000 2.213 287 G HA2 -0.277 3.717 3.960 0.056 0.000 0.236 287 G HA3 -0.277 3.717 3.960 0.056 0.000 0.236 287 G C 0.155 174.987 174.900 -0.114 0.000 0.991 287 G CA 0.117 45.045 45.100 -0.285 0.000 0.629 287 G HN 0.603 nan 8.290 nan 0.000 0.517 288 V N 3.224 123.100 119.914 -0.062 0.000 2.387 288 V HA 0.333 4.487 4.120 0.056 0.000 0.260 288 V C 1.185 177.267 176.094 -0.020 0.000 1.054 288 V CA 0.500 62.789 62.300 -0.019 0.000 0.967 288 V CB 1.192 33.025 31.823 0.016 0.000 1.036 288 V HN 0.506 nan 8.190 nan 0.000 0.481 289 D N 2.663 123.051 120.400 -0.021 0.000 2.324 289 D HA -0.018 4.655 4.640 0.056 0.000 0.235 289 D C 0.716 177.016 176.300 0.001 0.000 1.095 289 D CA 0.101 54.091 54.000 -0.016 0.000 0.871 289 D CB -0.018 40.770 40.800 -0.021 0.000 0.906 289 D HN 0.592 nan 8.370 nan 0.000 0.522 290 T N -2.517 112.044 114.554 0.012 0.000 2.887 290 T HA 0.584 4.968 4.350 0.056 0.000 0.288 290 T C -2.770 171.954 174.700 0.041 0.000 1.021 290 T CA -1.768 60.346 62.100 0.022 0.000 1.000 290 T CB 2.407 71.287 68.868 0.019 0.000 1.034 290 T HN -0.186 nan 8.240 nan 0.000 0.467 291 P HA 0.306 nan 4.420 nan 0.000 0.272 291 P C -0.439 176.901 177.300 0.067 0.000 1.230 291 P CA -0.674 62.468 63.100 0.069 0.000 0.788 291 P CB 0.506 32.237 31.700 0.052 0.000 0.949 292 I N 2.616 123.240 120.570 0.090 0.000 2.379 292 I HA 0.039 4.243 4.170 0.056 0.000 0.290 292 I C 1.262 177.360 176.117 -0.032 0.000 1.063 292 I CA 0.260 61.586 61.300 0.043 0.000 1.351 292 I CB 0.110 38.151 38.000 0.069 0.000 1.410 292 I HN 0.314 nan 8.210 nan 0.000 0.505 293 D N 5.045 125.447 120.400 0.004 0.000 2.240 293 D HA -0.078 4.596 4.640 0.056 0.000 0.206 293 D C 0.068 176.404 176.300 0.060 0.000 0.963 293 D CA 1.315 55.325 54.000 0.018 0.000 0.863 293 D CB 0.445 41.268 40.800 0.039 0.000 0.973 293 D HN 0.527 nan 8.370 nan 0.000 0.501 294 Y N 0.328 120.575 120.300 -0.088 0.000 2.479 294 Y HA 0.456 5.040 4.550 0.056 0.000 0.338 294 Y C -2.007 173.840 175.900 -0.088 0.000 1.055 294 Y CA -1.080 56.963 58.100 -0.096 0.000 1.023 294 Y CB 1.403 39.808 38.460 -0.091 0.000 1.287 294 Y HN -0.242 nan 8.280 nan 0.000 0.447 295 L N 7.235 127.870 121.223 -0.981 0.000 2.342 295 L HA 0.473 4.847 4.340 0.056 0.000 0.276 295 L C -0.938 175.343 176.870 -0.982 0.000 0.997 295 L CA -0.479 53.908 54.840 -0.755 0.000 0.838 295 L CB 0.775 42.588 42.059 -0.411 0.000 1.224 295 L HN 0.790 nan 8.230 nan 0.000 0.416 296 N N 3.617 121.896 118.700 -0.702 0.000 2.439 296 N HA 0.094 4.867 4.740 0.056 0.000 0.243 296 N C -0.267 175.154 175.510 -0.149 0.000 1.088 296 N CA -0.197 52.672 53.050 -0.302 0.000 0.940 296 N CB 0.903 39.391 38.487 0.001 0.000 1.180 296 N HN 0.715 nan 8.380 nan 0.000 0.505 297 S N 2.645 118.296 115.700 -0.081 0.000 2.600 297 S HA -0.005 4.499 4.470 0.056 0.000 0.265 297 S C 1.238 175.825 174.600 -0.021 0.000 1.325 297 S CA -0.224 57.979 58.200 0.005 0.000 1.002 297 S CB 1.198 64.485 63.200 0.144 0.000 0.921 297 S HN 0.714 nan 8.310 nan 0.000 0.554 298 H N 1.795 120.784 119.070 -0.136 0.000 2.428 298 H HA 0.185 4.774 4.556 0.054 0.000 0.296 298 H C 1.572 176.797 175.328 -0.172 0.000 1.062 298 H CA 0.846 56.754 56.048 -0.234 0.000 1.350 298 H CB -1.028 28.546 29.762 -0.315 0.000 1.403 298 H HN 0.986 nan 8.280 nan 0.000 0.533 299 G N 1.197 109.938 108.800 -0.098 0.000 2.629 299 G HA2 -0.287 3.707 3.960 0.056 0.000 0.334 299 G HA3 -0.287 3.707 3.960 0.056 0.000 0.334 299 G C 1.095 175.769 174.900 -0.375 0.000 0.208 299 G CA 1.015 45.973 45.100 -0.237 0.000 1.166 299 G HN 0.708 nan 8.290 nan 0.000 0.475 300 T N -1.185 113.153 114.554 -0.361 0.000 3.100 300 T HA 0.317 4.700 4.350 0.056 0.000 0.253 300 T C 1.356 176.012 174.700 -0.073 0.000 1.118 300 T CA 0.976 62.885 62.100 -0.319 0.000 1.058 300 T CB 0.239 68.919 68.868 -0.313 0.000 0.953 300 T HN 1.664 nan 8.240 nan 0.000 0.515 301 S N 0.678 116.318 115.700 -0.100 0.000 3.619 301 S HA -0.124 4.380 4.470 0.056 0.000 0.287 301 S C 0.179 174.816 174.600 0.062 0.000 1.222 301 S CA 0.550 58.722 58.200 -0.047 0.000 0.821 301 S CB -2.135 61.050 63.200 -0.025 0.000 0.985 301 S HN 1.250 nan 8.310 nan 0.000 0.611 302 T N -0.944 113.668 114.554 0.095 0.000 2.859 302 T HA 0.694 5.078 4.350 0.056 0.000 0.281 302 T C -1.436 173.335 174.700 0.117 0.000 1.005 302 T CA -1.620 60.568 62.100 0.148 0.000 1.025 302 T CB 1.685 70.690 68.868 0.228 0.000 0.977 302 T HN -0.065 nan 8.240 nan 0.000 0.458 303 P HA -0.155 nan 4.420 nan 0.000 0.214 303 P C 1.691 179.051 177.300 0.099 0.000 1.169 303 P CA 0.772 63.928 63.100 0.094 0.000 0.908 303 P CB -0.076 31.675 31.700 0.085 0.000 0.791 304 V N -0.431 119.549 119.914 0.109 0.000 2.283 304 V HA -0.104 4.050 4.120 0.056 0.000 0.243 304 V C 2.623 178.791 176.094 0.123 0.000 1.039 304 V CA 2.398 64.761 62.300 0.105 0.000 1.016 304 V CB -1.946 29.938 31.823 0.101 0.000 0.650 304 V HN 0.180 nan 8.190 nan 0.000 0.449 305 G N 0.052 108.946 108.800 0.157 0.000 2.514 305 G HA2 -0.325 3.669 3.960 0.056 0.000 0.217 305 G HA3 -0.325 3.669 3.960 0.056 0.000 0.217 305 G C 1.185 176.194 174.900 0.183 0.000 1.198 305 G CA 1.381 46.592 45.100 0.186 0.000 0.780 305 G HN 0.495 nan 8.290 nan 0.000 0.565 306 D N 0.034 120.529 120.400 0.158 0.000 2.127 306 D HA -0.169 4.505 4.640 0.056 0.000 0.190 306 D C 2.859 179.320 176.300 0.269 0.000 1.000 306 D CA 2.161 56.279 54.000 0.196 0.000 0.839 306 D CB -0.722 40.157 40.800 0.130 0.000 0.955 306 D HN 0.369 nan 8.370 nan 0.000 0.446 307 V N -1.344 118.685 119.914 0.192 0.000 3.041 307 V HA -0.020 4.133 4.120 0.056 0.000 0.260 307 V C 2.037 178.194 176.094 0.105 0.000 1.105 307 V CA 1.254 63.639 62.300 0.142 0.000 1.125 307 V CB -0.431 31.452 31.823 0.099 0.000 0.730 307 V HN -0.044 nan 8.190 nan 0.000 0.479 308 K N 1.091 121.552 120.400 0.102 0.000 2.062 308 K HA -0.116 4.238 4.320 0.056 0.000 0.205 308 K C 2.281 178.913 176.600 0.054 0.000 1.051 308 K CA 1.734 58.057 56.287 0.059 0.000 0.941 308 K CB -0.296 32.229 32.500 0.042 0.000 0.719 308 K HN 0.674 nan 8.250 nan 0.000 0.440 309 E N -0.242 120.027 120.200 0.116 0.000 2.106 309 E HA -0.171 4.212 4.350 0.056 0.000 0.192 309 E C 1.649 178.339 176.600 0.151 0.000 0.984 309 E CA 0.722 57.220 56.400 0.162 0.000 0.806 309 E CB 0.087 29.997 29.700 0.349 0.000 0.750 309 E HN 0.121 nan 8.360 nan 0.000 0.458 310 L N 0.963 122.268 121.223 0.136 0.000 2.017 310 L HA -0.116 4.258 4.340 0.056 0.000 0.208 310 L C 2.455 179.360 176.870 0.058 0.000 1.073 310 L CA 2.008 56.893 54.840 0.074 0.000 0.745 310 L CB -1.189 40.887 42.059 0.029 0.000 0.894 310 L HN 0.170 nan 8.230 nan 0.000 0.432 311 A N -0.899 121.951 122.820 0.050 0.000 1.940 311 A HA -0.172 4.182 4.320 0.056 0.000 0.219 311 A C 2.472 180.077 177.584 0.035 0.000 1.176 311 A CA 1.870 53.928 52.037 0.034 0.000 0.631 311 A CB -0.876 18.139 19.000 0.024 0.000 0.814 311 A HN 0.424 nan 8.150 nan 0.000 0.446 312 A N -0.205 122.637 122.820 0.038 0.000 1.877 312 A HA -0.077 4.276 4.320 0.056 0.000 0.216 312 A C 2.130 179.756 177.584 0.071 0.000 1.186 312 A CA 1.552 53.607 52.037 0.029 0.000 0.620 312 A CB -0.577 18.429 19.000 0.010 0.000 0.822 312 A HN 0.479 nan 8.150 nan 0.000 0.443 313 I N -1.161 119.487 120.570 0.131 0.000 2.142 313 I HA -0.247 3.956 4.170 0.056 0.000 0.240 313 I C 2.690 178.948 176.117 0.236 0.000 1.078 313 I CA 1.726 63.170 61.300 0.241 0.000 1.343 313 I CB -0.239 37.888 38.000 0.212 0.000 1.046 313 I HN 0.316 nan 8.210 nan 0.000 0.405 314 R N 0.726 121.304 120.500 0.129 0.000 2.105 314 R HA -0.274 4.100 4.340 0.056 0.000 0.239 314 R C 2.196 178.542 176.300 0.077 0.000 1.135 314 R CA 2.017 58.176 56.100 0.099 0.000 0.967 314 R CB -0.142 30.187 30.300 0.048 0.000 0.861 314 R HN 0.352 nan 8.270 nan 0.000 0.442 315 E N -0.537 119.690 120.200 0.044 0.000 2.150 315 E HA -0.108 4.276 4.350 0.056 0.000 0.193 315 E C 1.591 178.172 176.600 -0.032 0.000 0.985 315 E CA 1.339 57.743 56.400 0.006 0.000 0.814 315 E CB -0.003 29.693 29.700 -0.007 0.000 0.752 315 E HN 0.173 nan 8.360 nan 0.000 0.466 316 V N -0.270 119.604 119.914 -0.065 0.000 2.273 316 V HA -0.119 4.034 4.120 0.056 0.000 0.242 316 V C 1.829 177.740 176.094 -0.306 0.000 1.035 316 V CA 1.837 63.985 62.300 -0.253 0.000 1.013 316 V CB -0.520 31.037 31.823 -0.444 0.000 0.652 316 V HN 0.298 nan 8.190 nan 0.000 0.452 317 F N 0.359 120.308 119.950 -0.001 0.000 2.743 317 F HA 0.401 4.961 4.527 0.056 0.000 0.297 317 F C 1.864 177.661 175.800 -0.005 0.000 1.131 317 F CA 0.606 58.604 58.000 -0.003 0.000 1.426 317 F CB -0.919 38.076 39.000 -0.008 0.000 1.116 317 F HN 0.299 nan 8.300 nan 0.000 0.583 318 G N 1.058 109.945 108.800 0.144 0.000 2.652 318 G HA2 -0.533 3.460 3.960 0.056 0.000 0.318 318 G HA3 -0.533 3.460 3.960 0.056 0.000 0.318 318 G C 0.701 175.652 174.900 0.086 0.000 1.295 318 G CA 1.022 46.172 45.100 0.084 0.000 0.999 318 G HN 0.339 nan 8.290 nan 0.000 0.548 319 D N 1.053 121.488 120.400 0.059 0.000 2.327 319 D HA -0.135 4.539 4.640 0.056 0.000 0.205 319 D C 1.539 177.869 176.300 0.050 0.000 1.036 319 D CA 2.185 56.211 54.000 0.044 0.000 0.897 319 D CB -0.145 40.675 40.800 0.034 0.000 1.117 319 D HN 0.563 nan 8.370 nan 0.000 0.471 320 K N 1.143 121.580 120.400 0.061 0.000 2.079 320 K HA 0.091 4.445 4.320 0.056 0.000 0.255 320 K C -0.254 176.382 176.600 0.060 0.000 1.114 320 K CA -0.049 56.269 56.287 0.051 0.000 1.056 320 K CB -0.196 32.338 32.500 0.056 0.000 1.176 320 K HN 0.175 nan 8.250 nan 0.000 0.353 321 S N 2.734 118.424 115.700 -0.016 0.000 2.654 321 S HA 0.608 5.112 4.470 0.056 0.000 0.283 321 S C -2.083 172.351 174.600 -0.277 0.000 1.180 321 S CA -1.134 56.967 58.200 -0.165 0.000 1.021 321 S CB 1.205 64.339 63.200 -0.110 0.000 1.018 321 S HN 0.420 nan 8.310 nan 0.000 0.532 322 P HA 0.441 nan 4.420 nan 0.000 0.281 322 P C -0.833 176.330 177.300 -0.228 0.000 1.281 322 P CA -0.671 62.216 63.100 -0.355 0.000 0.811 322 P CB 0.469 31.871 31.700 -0.497 0.000 1.154 323 A N 0.995 123.750 122.820 -0.109 0.000 2.477 323 A HA 0.446 4.800 4.320 0.056 0.000 0.246 323 A C 0.255 177.804 177.584 -0.058 0.000 1.078 323 A CA -0.063 51.964 52.037 -0.017 0.000 0.770 323 A CB -0.812 18.247 19.000 0.099 0.000 1.011 323 A HN 0.447 nan 8.150 nan 0.000 0.494 324 I N 1.504 122.045 120.570 -0.049 0.000 2.740 324 I HA 0.618 4.822 4.170 0.056 0.000 0.303 324 I C 0.107 176.274 176.117 0.083 0.000 1.044 324 I CA -0.353 60.891 61.300 -0.093 0.000 1.064 324 I CB 2.507 40.430 38.000 -0.129 0.000 1.249 324 I HN 0.747 nan 8.210 nan 0.000 0.433 325 S N 3.381 119.159 115.700 0.131 0.000 2.548 325 S HA 0.743 5.247 4.470 0.056 0.000 0.278 325 S C -1.152 173.563 174.600 0.191 0.000 1.150 325 S CA -0.739 57.601 58.200 0.235 0.000 0.907 325 S CB 1.690 65.071 63.200 0.302 0.000 1.108 325 S HN 0.840 nan 8.310 nan 0.000 0.459 326 A N 2.982 125.898 122.820 0.161 0.000 2.478 326 A HA 0.572 4.925 4.320 0.056 0.000 0.327 326 A C 1.262 178.839 177.584 -0.011 0.000 1.431 326 A CA -0.138 51.909 52.037 0.016 0.000 1.014 326 A CB -0.401 18.490 19.000 -0.181 0.000 1.143 326 A HN 1.458 nan 8.150 nan 0.000 0.532 327 T N -0.148 114.418 114.554 0.020 0.000 3.098 327 T HA -0.074 4.310 4.350 0.056 0.000 0.266 327 T C 1.341 176.008 174.700 -0.055 0.000 1.145 327 T CA 1.183 63.273 62.100 -0.016 0.000 1.092 327 T CB -0.255 68.613 68.868 0.001 0.000 0.908 327 T HN 0.623 nan 8.240 nan 0.000 0.526 328 K N 0.907 121.257 120.400 -0.083 0.000 2.283 328 K HA 0.204 4.558 4.320 0.056 0.000 0.202 328 K C 2.572 179.120 176.600 -0.085 0.000 1.048 328 K CA 0.801 57.022 56.287 -0.109 0.000 0.948 328 K CB -0.307 32.062 32.500 -0.219 0.000 0.742 328 K HN 0.473 nan 8.250 nan 0.000 0.458 329 A N 0.648 123.413 122.820 -0.093 0.000 2.070 329 A HA -0.130 4.224 4.320 0.056 0.000 0.220 329 A C 1.924 179.475 177.584 -0.055 0.000 1.159 329 A CA 1.313 53.303 52.037 -0.078 0.000 0.656 329 A CB -0.209 18.744 19.000 -0.077 0.000 0.800 329 A HN 0.210 nan 8.150 nan 0.000 0.453 330 M N -1.688 117.877 119.600 -0.060 0.000 2.556 330 M HA -0.031 4.482 4.480 0.056 0.000 0.259 330 M C 2.400 178.670 176.300 -0.051 0.000 1.175 330 M CA 1.622 56.885 55.300 -0.061 0.000 1.202 330 M CB 0.127 32.670 32.600 -0.095 0.000 1.298 330 M HN 0.571 nan 8.290 nan 0.000 0.492 331 T N -2.004 112.516 114.554 -0.057 0.000 3.054 331 T HA 0.382 4.766 4.350 0.056 0.000 0.259 331 T C 1.023 175.730 174.700 0.012 0.000 1.092 331 T CA 0.614 62.700 62.100 -0.023 0.000 1.121 331 T CB -0.090 68.782 68.868 0.006 0.000 0.912 331 T HN 0.570 nan 8.240 nan 0.000 0.489 332 G N 0.859 109.667 108.800 0.013 0.000 2.685 332 G HA2 -0.087 3.907 3.960 0.056 0.000 0.387 332 G HA3 -0.087 3.907 3.960 0.056 0.000 0.387 332 G C -0.967 173.964 174.900 0.052 0.000 1.324 332 G CA -0.333 44.803 45.100 0.061 0.000 0.878 332 G HN 0.776 nan 8.290 nan 0.000 0.527 333 H N 0.843 119.890 119.070 -0.038 0.000 2.661 333 H HA 0.595 5.188 4.556 0.061 0.000 0.290 333 H C 1.625 176.851 175.328 -0.169 0.000 1.082 333 H CA 0.001 55.927 56.048 -0.203 0.000 1.234 333 H CB 0.635 30.075 29.762 -0.537 0.000 1.387 333 H HN 0.826 nan 8.280 nan 0.000 0.476 334 S N 4.642 120.426 115.700 0.140 0.000 2.754 334 S HA 0.082 4.586 4.470 0.056 0.000 0.223 334 S C 1.367 175.951 174.600 -0.027 0.000 0.951 334 S CA 0.120 58.332 58.200 0.021 0.000 0.954 334 S CB -0.616 62.583 63.200 -0.001 0.000 0.780 334 S HN 0.713 nan 8.310 nan 0.000 0.509 335 L N -0.165 120.982 121.223 -0.127 0.000 4.782 335 L HA -0.349 4.025 4.340 0.056 0.000 0.053 335 L C 2.253 179.103 176.870 -0.034 0.000 3.426 335 L CA 1.466 56.130 54.840 -0.293 0.000 1.357 335 L CB -2.116 39.759 42.059 -0.306 0.000 3.081 335 L HN 0.418 nan 8.230 nan 0.000 0.912 336 G N -1.073 107.714 108.800 -0.022 0.000 2.470 336 G HA2 0.057 4.051 3.960 0.056 0.000 0.220 336 G HA3 0.057 4.051 3.960 0.056 0.000 0.220 336 G C 1.259 176.166 174.900 0.012 0.000 1.121 336 G CA 1.264 46.374 45.100 0.016 0.000 0.766 336 G HN 0.860 nan 8.290 nan 0.000 0.553 337 A N 0.293 123.116 122.820 0.006 0.000 2.238 337 A HA 0.657 5.010 4.320 0.056 0.000 0.210 337 A C 2.538 180.093 177.584 -0.048 0.000 1.179 337 A CA 1.257 53.285 52.037 -0.015 0.000 0.827 337 A CB -0.207 18.790 19.000 -0.006 0.000 0.856 337 A HN 0.515 nan 8.150 nan 0.000 0.488 338 A N 0.243 123.053 122.820 -0.017 0.000 1.883 338 A HA 0.044 4.398 4.320 0.056 0.000 0.217 338 A C 2.370 179.886 177.584 -0.113 0.000 1.186 338 A CA 2.025 54.035 52.037 -0.045 0.000 0.624 338 A CB -1.391 17.620 19.000 0.018 0.000 0.822 338 A HN 0.707 nan 8.150 nan 0.000 0.444 339 G N -0.919 107.823 108.800 -0.096 0.000 2.491 339 G HA2 -0.193 3.800 3.960 0.056 0.000 0.218 339 G HA3 -0.193 3.800 3.960 0.056 0.000 0.218 339 G C 1.666 176.467 174.900 -0.165 0.000 1.180 339 G CA 1.435 46.453 45.100 -0.136 0.000 0.774 339 G HN 0.670 nan 8.290 nan 0.000 0.562 340 V N 0.063 119.885 119.914 -0.153 0.000 2.453 340 V HA -0.103 4.050 4.120 0.056 0.000 0.247 340 V C 2.703 178.640 176.094 -0.262 0.000 1.048 340 V CA 2.462 64.659 62.300 -0.173 0.000 1.049 340 V CB -0.212 31.536 31.823 -0.125 0.000 0.672 340 V HN 0.512 nan 8.190 nan 0.000 0.457 341 Q N -0.469 119.138 119.800 -0.321 0.000 2.079 341 Q HA -0.225 4.149 4.340 0.056 0.000 0.200 341 Q C 2.173 177.545 176.000 -1.047 0.000 0.974 341 Q CA 2.028 57.486 55.803 -0.575 0.000 0.840 341 Q CB -0.103 28.368 28.738 -0.444 0.000 0.898 341 Q HN 0.708 nan 8.270 nan 0.000 0.430 342 E N 0.297 120.098 120.200 -0.666 0.000 2.208 342 E HA -0.108 4.276 4.350 0.056 0.000 0.193 342 E C 1.809 178.249 176.600 -0.267 0.000 0.988 342 E CA 0.693 56.820 56.400 -0.454 0.000 0.828 342 E CB 0.022 29.627 29.700 -0.160 0.000 0.763 342 E HN 0.321 nan 8.360 nan 0.000 0.478 343 A N 0.823 123.489 122.820 -0.257 0.000 1.930 343 A HA -0.123 4.230 4.320 0.056 0.000 0.217 343 A C 2.094 179.571 177.584 -0.178 0.000 1.175 343 A CA 0.823 52.759 52.037 -0.168 0.000 0.627 343 A CB -0.360 18.544 19.000 -0.161 0.000 0.815 343 A HN 0.144 nan 8.150 nan 0.000 0.443 344 I N -1.398 119.008 120.570 -0.274 0.000 2.315 344 I HA -0.232 3.972 4.170 0.056 0.000 0.248 344 I C 2.197 178.267 176.117 -0.078 0.000 1.117 344 I CA 1.057 62.221 61.300 -0.228 0.000 1.404 344 I CB -0.345 37.500 38.000 -0.259 0.000 1.071 344 I HN 0.362 nan 8.210 nan 0.000 0.419 345 Y N 0.642 120.908 120.300 -0.057 0.000 2.224 345 Y HA -0.174 4.410 4.550 0.057 0.000 0.289 345 Y C 2.925 178.784 175.900 -0.069 0.000 1.146 345 Y CA 0.643 58.717 58.100 -0.043 0.000 1.182 345 Y CB -1.340 37.104 38.460 -0.027 0.000 0.983 345 Y HN 0.096 nan 8.280 nan 0.000 0.524 346 S N -0.200 115.561 115.700 0.102 0.000 2.368 346 S HA -0.116 4.388 4.470 0.056 0.000 0.224 346 S C 2.027 176.626 174.600 -0.002 0.000 1.029 346 S CA 0.885 59.127 58.200 0.069 0.000 0.988 346 S CB -0.442 62.812 63.200 0.090 0.000 0.838 346 S HN 0.174 nan 8.310 nan 0.000 0.462 347 L N 1.531 122.737 121.223 -0.029 0.000 2.083 347 L HA 0.055 4.429 4.340 0.056 0.000 0.209 347 L C 2.046 178.928 176.870 0.020 0.000 1.083 347 L CA 1.411 56.220 54.840 -0.052 0.000 0.752 347 L CB -1.233 40.703 42.059 -0.204 0.000 0.899 347 L HN 0.319 nan 8.230 nan 0.000 0.433 348 L N -1.958 119.303 121.223 0.064 0.000 2.093 348 L HA -0.206 4.167 4.340 0.056 0.000 0.208 348 L C 2.472 179.508 176.870 0.276 0.000 1.085 348 L CA 1.007 56.011 54.840 0.273 0.000 0.755 348 L CB -0.313 41.897 42.059 0.251 0.000 0.904 348 L HN 0.264 nan 8.230 nan 0.000 0.435 349 M N -0.901 118.622 119.600 -0.129 0.000 2.200 349 M HA -0.202 4.312 4.480 0.056 0.000 0.265 349 M C 2.279 178.449 176.300 -0.216 0.000 1.066 349 M CA 1.566 56.515 55.300 -0.585 0.000 1.127 349 M CB -0.131 31.955 32.600 -0.856 0.000 1.379 349 M HN 0.231 nan 8.290 nan 0.000 0.420 350 L N -0.121 121.051 121.223 -0.084 0.000 2.027 350 L HA -0.216 4.157 4.340 0.056 0.000 0.206 350 L C 2.357 179.240 176.870 0.022 0.000 1.074 350 L CA 1.518 56.347 54.840 -0.017 0.000 0.745 350 L CB -0.294 41.775 42.059 0.017 0.000 0.898 350 L HN 0.268 nan 8.230 nan 0.000 0.433 351 E N -0.915 119.318 120.200 0.056 0.000 2.268 351 E HA -0.188 4.196 4.350 0.056 0.000 0.195 351 E C 1.460 177.895 176.600 -0.275 0.000 0.995 351 E CA 1.163 57.536 56.400 -0.044 0.000 0.836 351 E CB 0.140 29.874 29.700 0.058 0.000 0.763 351 E HN 0.516 nan 8.360 nan 0.000 0.491 352 H N -1.732 117.450 119.070 0.186 0.000 2.784 352 H HA 0.285 4.875 4.556 0.056 0.000 0.273 352 H C 0.566 176.050 175.328 0.260 0.000 1.112 352 H CA 0.293 56.486 56.048 0.241 0.000 1.162 352 H CB 0.833 30.806 29.762 0.352 0.000 1.586 352 H HN 0.204 nan 8.280 nan 0.000 0.548 353 G N 2.274 111.203 108.800 0.215 0.000 2.372 353 G HA2 -0.266 3.727 3.960 0.056 0.000 0.297 353 G HA3 -0.266 3.727 3.960 0.056 0.000 0.297 353 G C -0.194 174.837 174.900 0.219 0.000 1.005 353 G CA 0.925 46.110 45.100 0.143 0.000 1.173 353 G HN 0.525 nan 8.290 nan 0.000 0.511 354 F N -1.863 118.071 119.950 -0.027 0.000 2.693 354 F HA 0.804 5.364 4.527 0.056 0.000 0.309 354 F C -0.864 174.834 175.800 -0.169 0.000 1.129 354 F CA -2.265 55.694 58.000 -0.070 0.000 0.948 354 F CB 1.197 40.168 39.000 -0.048 0.000 1.315 354 F HN 0.033 nan 8.300 nan 0.000 0.447 355 I N 2.946 123.386 120.570 -0.217 0.000 2.362 355 I HA 0.600 4.804 4.170 0.056 0.000 0.289 355 I C 0.200 176.218 176.117 -0.165 0.000 0.994 355 I CA -1.019 60.002 61.300 -0.464 0.000 1.158 355 I CB 1.613 39.453 38.000 -0.267 0.000 1.315 355 I HN 0.969 nan 8.210 nan 0.000 0.451 356 A N 9.302 131.950 122.820 -0.287 0.000 2.445 356 A HA 0.448 4.802 4.320 0.056 0.000 0.242 356 A C -2.325 175.276 177.584 0.029 0.000 1.075 356 A CA -0.920 51.131 52.037 0.024 0.000 0.777 356 A CB -0.400 18.587 19.000 -0.020 0.000 1.013 356 A HN 0.421 nan 8.150 nan 0.000 0.493 357 P HA 0.146 nan 4.420 nan 0.000 0.277 357 P C -0.387 176.946 177.300 0.055 0.000 1.240 357 P CA -0.244 62.887 63.100 0.052 0.000 0.798 357 P CB 1.124 32.845 31.700 0.036 0.000 0.979 358 S N 2.111 117.856 115.700 0.076 0.000 2.464 358 S HA 0.402 4.906 4.470 0.056 0.000 0.313 358 S C 0.522 175.155 174.600 0.055 0.000 1.078 358 S CA -0.801 57.451 58.200 0.086 0.000 1.096 358 S CB -1.317 61.982 63.200 0.165 0.000 1.032 358 S HN 0.345 nan 8.310 nan 0.000 0.498 359 I N 1.953 122.534 120.570 0.019 0.000 2.970 359 I HA 0.527 4.731 4.170 0.056 0.000 0.310 359 I C 0.384 176.496 176.117 -0.008 0.000 1.010 359 I CA -0.502 60.801 61.300 0.004 0.000 1.228 359 I CB 0.423 38.416 38.000 -0.012 0.000 1.433 359 I HN 0.513 nan 8.210 nan 0.000 0.573 360 N N 1.374 120.067 118.700 -0.012 0.000 2.850 360 N HA -0.165 4.609 4.740 0.056 0.000 0.249 360 N C -0.560 174.943 175.510 -0.010 0.000 1.060 360 N CA 1.022 54.054 53.050 -0.029 0.000 0.825 360 N CB -1.540 36.904 38.487 -0.073 0.000 1.132 360 N HN 0.647 nan 8.380 nan 0.000 0.564 361 I N 1.834 122.418 120.570 0.024 0.000 2.241 361 I HA 0.041 4.245 4.170 0.056 0.000 0.294 361 I C 1.574 177.722 176.117 0.051 0.000 1.145 361 I CA -0.258 61.072 61.300 0.050 0.000 1.261 361 I CB 0.374 38.423 38.000 0.081 0.000 1.475 361 I HN 0.032 nan 8.210 nan 0.000 0.533 362 E N 4.481 124.716 120.200 0.059 0.000 2.158 362 E HA -0.075 4.309 4.350 0.056 0.000 0.191 362 E C 0.505 177.154 176.600 0.083 0.000 0.982 362 E CA 0.608 57.049 56.400 0.068 0.000 0.823 362 E CB 0.378 30.126 29.700 0.079 0.000 0.766 362 E HN 0.635 nan 8.360 nan 0.000 0.468 363 E N 1.095 121.354 120.200 0.098 0.000 2.343 363 E HA 0.197 4.581 4.350 0.056 0.000 0.260 363 E C -1.059 175.575 176.600 0.057 0.000 0.908 363 E CA -0.340 56.111 56.400 0.085 0.000 0.814 363 E CB 1.287 31.061 29.700 0.124 0.000 1.302 363 E HN -0.007 nan 8.360 nan 0.000 0.408 364 L N 3.943 125.195 121.223 0.048 0.000 2.499 364 L HA 0.067 4.440 4.340 0.056 0.000 0.273 364 L C 0.426 177.313 176.870 0.028 0.000 1.195 364 L CA 0.588 55.455 54.840 0.046 0.000 0.882 364 L CB 0.536 42.611 42.059 0.028 0.000 1.133 364 L HN 0.758 nan 8.230 nan 0.000 0.483 365 D N 3.860 124.285 120.400 0.043 0.000 2.472 365 D HA -0.105 4.569 4.640 0.056 0.000 0.237 365 D C 0.978 177.284 176.300 0.011 0.000 1.141 365 D CA 0.110 54.125 54.000 0.026 0.000 0.875 365 D CB 0.967 41.806 40.800 0.065 0.000 1.192 365 D HN 0.698 nan 8.370 nan 0.000 0.450 366 E N 2.290 122.493 120.200 0.004 0.000 2.516 366 E HA -0.162 4.221 4.350 0.056 0.000 0.199 366 E C 0.772 177.373 176.600 0.001 0.000 1.069 366 E CA 0.492 56.893 56.400 0.002 0.000 0.876 366 E CB 0.165 29.867 29.700 0.003 0.000 0.843 366 E HN 0.396 nan 8.360 nan 0.000 0.530 367 Q N 0.562 120.366 119.800 0.007 0.000 2.269 367 Q HA 0.115 4.489 4.340 0.056 0.000 0.201 367 Q C 0.913 176.905 176.000 -0.014 0.000 0.946 367 Q CA 1.024 56.831 55.803 0.007 0.000 0.877 367 Q CB 0.363 29.117 28.738 0.028 0.000 0.963 367 Q HN 0.361 nan 8.270 nan 0.000 0.472 368 A N 1.055 123.852 122.820 -0.038 0.000 3.126 368 A HA 0.543 4.896 4.320 0.056 0.000 0.268 368 A C 0.877 178.414 177.584 -0.078 0.000 1.605 368 A CA 0.340 52.315 52.037 -0.104 0.000 1.305 368 A CB -0.441 18.434 19.000 -0.209 0.000 1.160 368 A HN 0.225 nan 8.150 nan 0.000 0.609 369 A N 1.262 124.052 122.820 -0.049 0.000 3.051 369 A HA 0.418 4.772 4.320 0.056 0.000 0.187 369 A C 1.861 179.422 177.584 -0.038 0.000 1.690 369 A CA 0.694 52.711 52.037 -0.034 0.000 0.677 369 A CB -1.253 17.736 19.000 -0.018 0.000 1.164 369 A HN 1.215 nan 8.150 nan 0.000 0.473 370 G N -0.170 108.615 108.800 -0.026 0.000 3.270 370 G HA2 0.315 4.309 3.960 0.056 0.000 0.207 370 G HA3 0.315 4.309 3.960 0.056 0.000 0.207 370 G C 0.285 175.164 174.900 -0.035 0.000 1.249 370 G CA 0.141 45.227 45.100 -0.024 0.000 1.214 370 G HN 0.325 nan 8.290 nan 0.000 0.502 371 L N -1.314 119.875 121.223 -0.058 0.000 2.492 371 L HA 0.394 4.768 4.340 0.056 0.000 0.263 371 L C 0.578 177.400 176.870 -0.080 0.000 1.062 371 L CA -0.874 53.917 54.840 -0.082 0.000 0.817 371 L CB 1.171 43.153 42.059 -0.128 0.000 1.441 371 L HN 0.070 nan 8.230 nan 0.000 0.493 372 N N 0.888 119.532 118.700 -0.093 0.000 2.844 372 N HA 0.282 5.056 4.740 0.056 0.000 0.268 372 N C -1.004 174.468 175.510 -0.063 0.000 1.574 372 N CA -0.327 52.684 53.050 -0.066 0.000 0.838 372 N CB 0.517 38.970 38.487 -0.057 0.000 1.177 372 N HN 0.402 nan 8.380 nan 0.000 0.495 373 I N 2.596 123.120 120.570 -0.075 0.000 2.329 373 I HA 0.135 4.339 4.170 0.056 0.000 0.295 373 I C 0.497 176.625 176.117 0.018 0.000 1.109 373 I CA -0.393 60.878 61.300 -0.048 0.000 1.297 373 I CB 0.460 38.399 38.000 -0.103 0.000 1.433 373 I HN 0.008 nan 8.210 nan 0.000 0.509 374 V N 6.606 126.552 119.914 0.053 0.000 2.529 374 V HA 0.034 4.187 4.120 0.056 0.000 0.292 374 V C 1.418 177.554 176.094 0.070 0.000 1.028 374 V CA 0.319 62.656 62.300 0.061 0.000 1.074 374 V CB 0.881 32.752 31.823 0.081 0.000 0.958 374 V HN 0.902 nan 8.190 nan 0.000 0.481 375 T N 0.450 115.035 114.554 0.052 0.000 3.145 375 T HA 0.357 4.741 4.350 0.056 0.000 0.281 375 T C 0.056 174.778 174.700 0.037 0.000 1.003 375 T CA -0.364 61.766 62.100 0.050 0.000 0.901 375 T CB 0.019 68.915 68.868 0.045 0.000 1.112 375 T HN 0.680 nan 8.240 nan 0.000 0.535 376 E N 1.228 121.450 120.200 0.037 0.000 2.321 376 E HA 0.263 4.647 4.350 0.056 0.000 0.278 376 E C -1.116 175.508 176.600 0.039 0.000 0.902 376 E CA -0.744 55.674 56.400 0.029 0.000 0.758 376 E CB 1.770 31.483 29.700 0.022 0.000 1.213 376 E HN 0.023 nan 8.360 nan 0.000 0.426 377 T N 2.436 117.015 114.554 0.041 0.000 2.822 377 T HA 0.074 4.458 4.350 0.056 0.000 0.288 377 T C -0.138 174.603 174.700 0.069 0.000 0.991 377 T CA 0.779 62.924 62.100 0.075 0.000 1.176 377 T CB -0.069 68.818 68.868 0.031 0.000 0.951 377 T HN 0.276 nan 8.240 nan 0.000 0.526 378 T N 4.333 118.944 114.554 0.094 0.000 2.833 378 T HA 0.207 4.591 4.350 0.056 0.000 0.297 378 T C -0.357 174.400 174.700 0.094 0.000 1.015 378 T CA -0.930 61.210 62.100 0.067 0.000 0.963 378 T CB 0.887 69.778 68.868 0.038 0.000 0.955 378 T HN 0.407 nan 8.240 nan 0.000 0.449 379 D N 3.289 123.740 120.400 0.084 0.000 2.382 379 D HA 0.256 4.930 4.640 0.056 0.000 0.259 379 D C 0.420 176.758 176.300 0.064 0.000 1.224 379 D CA 0.475 54.532 54.000 0.096 0.000 0.894 379 D CB 0.578 41.413 40.800 0.058 0.000 1.127 379 D HN 0.404 nan 8.370 nan 0.000 0.487 380 R N 1.446 121.985 120.500 0.065 0.000 2.643 380 R HA 0.154 4.528 4.340 0.056 0.000 0.269 380 R C -1.142 175.175 176.300 0.029 0.000 1.037 380 R CA -0.648 55.472 56.100 0.033 0.000 0.894 380 R CB 1.517 31.825 30.300 0.013 0.000 1.238 380 R HN 0.163 nan 8.270 nan 0.000 0.459 381 E N 4.719 124.932 120.200 0.023 0.000 1.996 381 E HA 0.161 4.545 4.350 0.056 0.000 0.280 381 E C -0.641 175.966 176.600 0.011 0.000 1.092 381 E CA -0.128 56.283 56.400 0.020 0.000 0.862 381 E CB 0.424 30.135 29.700 0.017 0.000 1.066 381 E HN 0.389 nan 8.360 nan 0.000 0.396 382 L N 2.400 123.625 121.223 0.003 0.000 2.379 382 L HA 0.337 4.711 4.340 0.056 0.000 0.269 382 L C 1.257 178.133 176.870 0.010 0.000 1.084 382 L CA -0.370 54.472 54.840 0.003 0.000 0.802 382 L CB 1.428 43.476 42.059 -0.018 0.000 1.175 382 L HN 0.417 nan 8.230 nan 0.000 0.448 383 T N -1.679 112.885 114.554 0.018 0.000 3.176 383 T HA 0.084 4.468 4.350 0.056 0.000 0.259 383 T C 0.223 174.937 174.700 0.023 0.000 0.978 383 T CA 0.221 62.331 62.100 0.017 0.000 1.050 383 T CB 0.748 69.625 68.868 0.014 0.000 1.136 383 T HN 0.592 nan 8.240 nan 0.000 0.465 384 T N 3.117 117.691 114.554 0.032 0.000 2.841 384 T HA 0.690 5.074 4.350 0.056 0.000 0.285 384 T C -0.715 174.017 174.700 0.053 0.000 0.991 384 T CA -0.691 61.433 62.100 0.039 0.000 0.966 384 T CB 1.989 70.881 68.868 0.040 0.000 0.962 384 T HN 0.258 nan 8.240 nan 0.000 0.438 385 V N 1.264 121.212 119.914 0.058 0.000 2.769 385 V HA 0.857 5.010 4.120 0.056 0.000 0.312 385 V C -0.609 175.508 176.094 0.038 0.000 1.061 385 V CA -1.211 61.134 62.300 0.075 0.000 0.931 385 V CB 2.085 33.990 31.823 0.137 0.000 1.010 385 V HN 0.980 nan 8.190 nan 0.000 0.433 386 M N 3.102 122.697 119.600 -0.009 0.000 2.535 386 M HA 0.759 5.273 4.480 0.056 0.000 0.314 386 M C -0.938 175.323 176.300 -0.064 0.000 1.153 386 M CA -0.264 55.031 55.300 -0.009 0.000 0.924 386 M CB 2.206 34.832 32.600 0.043 0.000 1.710 386 M HN 0.952 nan 8.290 nan 0.000 0.451 387 S N 3.005 118.676 115.700 -0.050 0.000 2.614 387 S HA 0.586 5.090 4.470 0.056 0.000 0.288 387 S C -1.480 173.043 174.600 -0.127 0.000 1.137 387 S CA -0.784 57.363 58.200 -0.089 0.000 0.992 387 S CB 1.040 64.193 63.200 -0.077 0.000 1.026 387 S HN 0.843 nan 8.310 nan 0.000 0.486 388 N N 2.000 120.584 118.700 -0.195 0.000 2.405 388 N HA 0.586 5.359 4.740 0.056 0.000 0.299 388 N C -1.320 173.806 175.510 -0.641 0.000 1.075 388 N CA -0.399 52.403 53.050 -0.412 0.000 0.884 388 N CB 1.892 40.127 38.487 -0.419 0.000 1.194 388 N HN 0.451 nan 8.380 nan 0.000 0.491 389 S N 1.342 116.490 115.700 -0.921 0.000 2.619 389 S HA 0.632 5.136 4.470 0.056 0.000 0.280 389 S C -1.340 172.625 174.600 -1.059 0.000 1.150 389 S CA -0.579 57.091 58.200 -0.882 0.000 0.978 389 S CB 0.538 63.479 63.200 -0.431 0.000 1.041 389 S HN 0.294 nan 8.310 nan 0.000 0.485 390 F N 0.869 120.273 119.950 -0.911 0.000 2.563 390 F HA 0.883 5.443 4.527 0.054 0.000 0.316 390 F C 0.711 176.334 175.800 -0.294 0.000 1.076 390 F CA -0.915 56.793 58.000 -0.486 0.000 0.921 390 F CB 1.936 40.727 39.000 -0.348 0.000 1.209 390 F HN 0.674 nan 8.300 nan 0.000 0.462 391 G N 0.460 109.351 108.800 0.152 0.000 2.694 391 G HA2 0.594 4.588 3.960 0.056 0.000 0.290 391 G HA3 0.594 4.588 3.960 0.056 0.000 0.290 391 G C -1.551 173.518 174.900 0.281 0.000 1.386 391 G CA -0.725 44.456 45.100 0.136 0.000 0.872 391 G HN 0.205 nan 8.290 nan 0.000 0.475 392 F N 0.343 120.393 119.950 0.166 0.000 2.589 392 F HA 0.388 4.945 4.527 0.050 0.000 0.352 392 F C 1.737 177.597 175.800 0.100 0.000 1.168 392 F CA 0.986 59.067 58.000 0.134 0.000 1.353 392 F CB 0.693 39.773 39.000 0.133 0.000 1.116 392 F HN 1.164 nan 8.300 nan 0.000 0.608 393 G N 0.479 109.436 108.800 0.261 0.000 2.143 393 G HA2 0.029 4.022 3.960 0.056 0.000 0.249 393 G HA3 0.029 4.022 3.960 0.056 0.000 0.249 393 G C 0.838 175.810 174.900 0.119 0.000 0.981 393 G CA 0.393 45.582 45.100 0.147 0.000 0.665 393 G HN 1.911 nan 8.290 nan 0.000 0.528 394 G N -1.059 107.824 108.800 0.139 0.000 2.314 394 G HA2 0.089 4.083 3.960 0.056 0.000 0.292 394 G HA3 0.089 4.083 3.960 0.056 0.000 0.292 394 G C 0.303 175.265 174.900 0.104 0.000 1.059 394 G CA 1.313 46.470 45.100 0.095 0.000 0.982 394 G HN 1.942 nan 8.290 nan 0.000 0.505 395 T N 0.535 115.184 114.554 0.158 0.000 2.749 395 T HA 0.570 4.954 4.350 0.056 0.000 0.287 395 T C 0.113 174.974 174.700 0.269 0.000 0.970 395 T CA -0.615 61.606 62.100 0.202 0.000 0.980 395 T CB 0.270 69.275 68.868 0.228 0.000 0.924 395 T HN 0.386 nan 8.240 nan 0.000 0.456 396 N N 2.992 121.860 118.700 0.280 0.000 2.319 396 N HA 0.758 5.532 4.740 0.056 0.000 0.305 396 N C -1.256 174.384 175.510 0.217 0.000 1.103 396 N CA -0.746 52.506 53.050 0.338 0.000 0.815 396 N CB 2.167 40.826 38.487 0.286 0.000 1.288 396 N HN 0.735 nan 8.380 nan 0.000 0.493 397 A N 0.134 122.976 122.820 0.038 0.000 2.547 397 A HA 0.686 5.040 4.320 0.056 0.000 0.297 397 A C -0.736 176.791 177.584 -0.094 0.000 1.056 397 A CA -0.636 51.337 52.037 -0.107 0.000 0.688 397 A CB 1.656 20.338 19.000 -0.531 0.000 1.282 397 A HN 0.620 nan 8.150 nan 0.000 0.400 398 T N 0.911 115.471 114.554 0.009 0.000 2.933 398 T HA 0.692 5.076 4.350 0.056 0.000 0.305 398 T C -1.337 173.413 174.700 0.084 0.000 1.092 398 T CA -0.480 61.621 62.100 0.003 0.000 1.008 398 T CB 0.714 69.603 68.868 0.035 0.000 1.102 398 T HN 0.682 nan 8.240 nan 0.000 0.469 399 L N 3.237 124.484 121.223 0.040 0.000 2.365 399 L HA 0.807 5.181 4.340 0.056 0.000 0.273 399 L C -0.795 176.100 176.870 0.040 0.000 1.000 399 L CA -1.280 53.595 54.840 0.059 0.000 0.819 399 L CB 2.424 44.480 42.059 -0.004 0.000 1.284 399 L HN 0.492 nan 8.230 nan 0.000 0.418 400 V N 3.661 123.608 119.914 0.056 0.000 2.444 400 V HA 0.497 4.651 4.120 0.056 0.000 0.294 400 V C -0.172 175.944 176.094 0.035 0.000 1.022 400 V CA -0.322 62.007 62.300 0.049 0.000 0.850 400 V CB 1.714 33.576 31.823 0.064 0.000 0.992 400 V HN 0.701 nan 8.190 nan 0.000 0.426 401 M N 5.127 124.743 119.600 0.026 0.000 2.383 401 M HA 0.664 5.178 4.480 0.056 0.000 0.325 401 M C -0.428 175.886 176.300 0.024 0.000 1.092 401 M CA -0.278 55.033 55.300 0.018 0.000 0.961 401 M CB 2.290 34.894 32.600 0.006 0.000 1.672 401 M HN 0.545 nan 8.290 nan 0.000 0.438 402 R N 1.255 121.765 120.500 0.018 0.000 2.744 402 R HA 0.487 4.861 4.340 0.056 0.000 0.279 402 R C -1.054 175.251 176.300 0.008 0.000 0.977 402 R CA -0.818 55.292 56.100 0.016 0.000 0.906 402 R CB 1.887 32.196 30.300 0.015 0.000 1.197 402 R HN 0.625 nan 8.270 nan 0.000 0.463 403 K N 2.569 122.972 120.400 0.006 0.000 2.414 403 K HA 0.097 4.451 4.320 0.056 0.000 0.272 403 K C 0.093 176.685 176.600 -0.013 0.000 0.993 403 K CA 0.026 56.310 56.287 -0.005 0.000 0.964 403 K CB 0.607 33.104 32.500 -0.004 0.000 0.925 403 K HN 0.420 nan 8.250 nan 0.000 0.487 404 L N 0.000 121.206 121.223 -0.028 0.000 2.949 404 L HA 0.000 4.374 4.340 0.056 0.000 0.249 404 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 404 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502