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 1x3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAMDIREIG LRLVGEAIKA ADPYRAVLNA VKVSDDKIIV QGKEFEIKGK DATA SEQUENCE VYVIALGKAA CEMARAIEDI LDVEDGVAVT KYGYGKELKR IKVIEAGHPI DATA SEQUENCE PDEKSILGAK EALSILNRAR ENDIVFILIS GGGSALFELP EEGISLEDLK DATA SEQUENCE LTTDLLLKSG AKIHEINTVR KHISKVKGGK LAKMIKGTGI VLIISDVVGD DATA SEQUENCE NLEAIASGPT VKDPTTFEDA KRILELYDIW EKVPESVRLH IERGLRGEVE DATA SEQUENCE ETLKEDLPNV HNFLIASNSI SCEAIAREAQ RLGFKAYIMT TTLEGEAKDA DATA SEQUENCE GLFIGSIVQE IAERGRPFEP PVVLVFGGET TVTIEGKGGK GGPNQEIALS DATA SEQUENCE ATRKISDLEA LIVAFDTDGT DGPTDAAGGI VDGTTYKKLR EKGIDVEKVL DATA SEQUENCE KEHNSYEALK KVGGLLFTGP TGTNVNSIVI AIVTSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 I N 1.551 122.123 120.570 0.004 0.000 2.948 2 I HA 0.527 4.700 4.170 0.004 0.000 0.290 2 I C 0.036 176.160 176.117 0.011 0.000 1.226 2 I CA -0.451 60.853 61.300 0.006 0.000 1.413 2 I CB 0.456 38.461 38.000 0.009 0.000 1.352 2 I HN 0.624 nan 8.210 nan 0.000 0.597 3 A N 7.175 130.001 122.820 0.011 0.000 2.322 3 A HA 0.752 5.074 4.320 0.004 0.000 0.269 3 A C -0.133 177.468 177.584 0.027 0.000 1.094 3 A CA -0.503 51.544 52.037 0.016 0.000 0.807 3 A CB 0.591 19.598 19.000 0.012 0.000 1.047 3 A HN 0.863 nan 8.150 nan 0.000 0.487 4 M N 1.361 120.986 119.600 0.042 0.000 2.421 4 M HA 0.252 4.735 4.480 0.004 0.000 0.287 4 M C -1.401 174.934 176.300 0.059 0.000 1.183 4 M CA -0.781 54.549 55.300 0.049 0.000 0.916 4 M CB 2.201 34.840 32.600 0.065 0.000 1.701 4 M HN 0.641 nan 8.290 nan 0.000 0.470 5 D N 1.629 122.056 120.400 0.046 0.000 2.361 5 D HA 0.108 4.750 4.640 0.004 0.000 0.239 5 D C 0.916 177.252 176.300 0.060 0.000 1.200 5 D CA 0.045 54.073 54.000 0.047 0.000 0.915 5 D CB 1.427 42.247 40.800 0.032 0.000 1.170 5 D HN 0.675 nan 8.370 nan 0.000 0.444 6 I N 0.888 121.498 120.570 0.066 0.000 2.454 6 I HA -0.255 3.917 4.170 0.004 0.000 0.254 6 I C 2.377 178.512 176.117 0.030 0.000 1.156 6 I CA 1.143 62.484 61.300 0.069 0.000 1.433 6 I CB 0.140 38.184 38.000 0.073 0.000 1.082 6 I HN 0.289 nan 8.210 nan 0.000 0.432 7 R N 0.843 121.357 120.500 0.023 0.000 2.075 7 R HA -0.240 4.103 4.340 0.004 0.000 0.232 7 R C 2.283 178.582 176.300 -0.003 0.000 1.126 7 R CA 1.852 57.956 56.100 0.007 0.000 0.963 7 R CB -0.278 30.027 30.300 0.009 0.000 0.858 7 R HN 0.499 nan 8.270 nan 0.000 0.435 8 E N 0.405 120.609 120.200 0.007 0.000 2.110 8 E HA -0.194 4.158 4.350 0.004 0.000 0.193 8 E C 1.858 178.456 176.600 -0.004 0.000 0.988 8 E CA 1.417 57.818 56.400 0.002 0.000 0.804 8 E CB -0.094 29.613 29.700 0.013 0.000 0.745 8 E HN 0.453 nan 8.360 nan 0.000 0.458 9 I N 0.874 121.448 120.570 0.006 0.000 2.179 9 I HA -0.183 3.990 4.170 0.004 0.000 0.242 9 I C 2.599 178.678 176.117 -0.062 0.000 1.088 9 I CA 1.234 62.525 61.300 -0.015 0.000 1.357 9 I CB -0.671 37.326 38.000 -0.005 0.000 1.051 9 I HN 0.284 nan 8.210 nan 0.000 0.409 10 G N 1.141 109.905 108.800 -0.061 0.000 2.446 10 G HA2 -0.217 3.746 3.960 0.004 0.000 0.217 10 G HA3 -0.217 3.746 3.960 0.004 0.000 0.217 10 G C 1.702 176.554 174.900 -0.080 0.000 1.168 10 G CA 0.633 45.693 45.100 -0.067 0.000 0.771 10 G HN 0.278 nan 8.290 nan 0.000 0.551 11 L N -0.215 120.965 121.223 -0.073 0.000 2.141 11 L HA 0.005 4.348 4.340 0.004 0.000 0.209 11 L C 2.908 179.722 176.870 -0.093 0.000 1.094 11 L CA 1.020 55.801 54.840 -0.098 0.000 0.763 11 L CB -0.334 41.684 42.059 -0.067 0.000 0.908 11 L HN 0.209 nan 8.230 nan 0.000 0.437 12 R N 0.707 121.170 120.500 -0.061 0.000 2.075 12 R HA -0.139 4.204 4.340 0.004 0.000 0.232 12 R C 2.265 178.534 176.300 -0.052 0.000 1.126 12 R CA 1.258 57.330 56.100 -0.046 0.000 0.963 12 R CB -0.116 30.170 30.300 -0.024 0.000 0.858 12 R HN 0.318 nan 8.270 nan 0.000 0.435 13 L N 0.051 121.237 121.223 -0.062 0.000 2.156 13 L HA -0.099 4.244 4.340 0.004 0.000 0.208 13 L C 2.350 179.196 176.870 -0.040 0.000 1.095 13 L CA 0.530 55.343 54.840 -0.045 0.000 0.770 13 L CB -0.220 41.807 42.059 -0.054 0.000 0.914 13 L HN 0.070 nan 8.230 nan 0.000 0.439 14 V N 0.370 120.202 119.914 -0.137 0.000 2.358 14 V HA -0.192 3.930 4.120 0.004 0.000 0.246 14 V C 2.652 178.627 176.094 -0.198 0.000 1.047 14 V CA 2.028 64.126 62.300 -0.338 0.000 1.035 14 V CB -1.142 30.288 31.823 -0.656 0.000 0.658 14 V HN 0.556 nan 8.190 nan 0.000 0.452 15 G N -0.584 108.136 108.800 -0.133 0.000 2.442 15 G HA2 -0.228 3.735 3.960 0.004 0.000 0.219 15 G HA3 -0.228 3.735 3.960 0.004 0.000 0.219 15 G C 1.489 176.379 174.900 -0.017 0.000 1.141 15 G CA 0.672 45.731 45.100 -0.068 0.000 0.763 15 G HN 0.468 nan 8.290 nan 0.000 0.554 16 E N 0.831 121.027 120.200 -0.007 0.000 2.077 16 E HA -0.070 4.283 4.350 0.004 0.000 0.193 16 E C 2.950 179.578 176.600 0.047 0.000 0.989 16 E CA 1.032 57.443 56.400 0.017 0.000 0.800 16 E CB -0.514 29.192 29.700 0.011 0.000 0.746 16 E HN 0.367 nan 8.360 nan 0.000 0.452 17 A N 1.169 124.040 122.820 0.086 0.000 1.902 17 A HA -0.142 4.181 4.320 0.004 0.000 0.217 17 A C 2.328 179.995 177.584 0.138 0.000 1.181 17 A CA 1.123 53.247 52.037 0.145 0.000 0.623 17 A CB -0.623 18.560 19.000 0.305 0.000 0.818 17 A HN 0.172 nan 8.150 nan 0.000 0.443 18 I N -0.588 120.060 120.570 0.130 0.000 2.252 18 I HA -0.259 3.914 4.170 0.004 0.000 0.245 18 I C 2.422 178.583 176.117 0.072 0.000 1.102 18 I CA 1.528 62.895 61.300 0.111 0.000 1.385 18 I CB -0.293 37.752 38.000 0.076 0.000 1.064 18 I HN 0.287 nan 8.210 nan 0.000 0.414 19 K N 1.041 121.472 120.400 0.052 0.000 2.057 19 K HA -0.105 4.217 4.320 0.004 0.000 0.207 19 K C 2.173 178.800 176.600 0.045 0.000 1.049 19 K CA 1.475 57.789 56.287 0.045 0.000 0.931 19 K CB -0.270 32.249 32.500 0.032 0.000 0.714 19 K HN 0.289 nan 8.250 nan 0.000 0.440 20 A N 0.969 123.815 122.820 0.044 0.000 2.121 20 A HA -0.002 4.320 4.320 0.004 0.000 0.218 20 A C 2.034 179.642 177.584 0.040 0.000 1.154 20 A CA 1.551 53.610 52.037 0.036 0.000 0.679 20 A CB -0.304 18.717 19.000 0.035 0.000 0.795 20 A HN 0.317 nan 8.150 nan 0.000 0.458 21 A N -0.674 122.178 122.820 0.053 0.000 2.348 21 A HA 0.277 4.599 4.320 0.004 0.000 0.224 21 A C 0.493 178.109 177.584 0.054 0.000 1.227 21 A CA 0.312 52.380 52.037 0.053 0.000 0.885 21 A CB -0.276 18.762 19.000 0.065 0.000 0.933 21 A HN 0.417 nan 8.150 nan 0.000 0.506 22 D N 0.433 120.868 120.400 0.058 0.000 2.401 22 D HA 0.204 4.846 4.640 0.004 0.000 0.254 22 D C -1.539 174.802 176.300 0.068 0.000 1.192 22 D CA -1.350 52.692 54.000 0.069 0.000 0.885 22 D CB 1.086 41.935 40.800 0.082 0.000 1.147 22 D HN 0.012 nan 8.370 nan 0.000 0.478 23 P HA -0.198 nan 4.420 nan 0.000 0.215 23 P C 0.870 178.207 177.300 0.062 0.000 1.157 23 P CA 1.116 64.252 63.100 0.060 0.000 0.874 23 P CB -0.088 31.653 31.700 0.068 0.000 0.790 24 Y N 0.746 121.038 120.300 -0.014 0.000 2.114 24 Y HA -0.220 4.333 4.550 0.005 0.000 0.284 24 Y C 2.388 178.272 175.900 -0.027 0.000 1.143 24 Y CA 1.726 59.810 58.100 -0.026 0.000 1.135 24 Y CB -0.578 37.869 38.460 -0.023 0.000 0.980 24 Y HN -0.249 nan 8.280 nan 0.000 0.499 25 R N -0.065 120.473 120.500 0.062 0.000 2.081 25 R HA -0.149 4.194 4.340 0.004 0.000 0.235 25 R C 2.522 178.774 176.300 -0.080 0.000 1.131 25 R CA 1.146 57.232 56.100 -0.024 0.000 0.960 25 R CB -0.712 29.625 30.300 0.061 0.000 0.856 25 R HN 0.452 nan 8.270 nan 0.000 0.436 26 A N 0.758 123.553 122.820 -0.041 0.000 1.908 26 A HA -0.143 4.180 4.320 0.004 0.000 0.218 26 A C 2.362 179.897 177.584 -0.081 0.000 1.181 26 A CA 1.565 53.579 52.037 -0.039 0.000 0.627 26 A CB -0.579 18.417 19.000 -0.007 0.000 0.818 26 A HN 0.128 nan 8.150 nan 0.000 0.445 27 V N 0.143 119.977 119.914 -0.132 0.000 2.295 27 V HA -0.244 3.879 4.120 0.004 0.000 0.246 27 V C 2.541 178.513 176.094 -0.203 0.000 1.049 27 V CA 1.920 64.117 62.300 -0.172 0.000 1.024 27 V CB -0.717 30.969 31.823 -0.229 0.000 0.648 27 V HN 0.578 nan 8.190 nan 0.000 0.447 28 L N 0.152 121.215 121.223 -0.265 0.000 2.141 28 L HA -0.132 4.211 4.340 0.004 0.000 0.209 28 L C 2.402 179.192 176.870 -0.135 0.000 1.094 28 L CA 1.231 55.934 54.840 -0.228 0.000 0.763 28 L CB -0.763 41.129 42.059 -0.280 0.000 0.908 28 L HN 0.398 nan 8.230 nan 0.000 0.437 29 N N 0.442 119.079 118.700 -0.105 0.000 2.188 29 N HA -0.119 4.624 4.740 0.004 0.000 0.184 29 N C 1.822 177.295 175.510 -0.061 0.000 1.018 29 N CA 1.530 54.542 53.050 -0.064 0.000 0.858 29 N CB -0.077 38.386 38.487 -0.040 0.000 0.989 29 N HN 0.317 nan 8.380 nan 0.000 0.426 30 A N 0.392 123.167 122.820 -0.075 0.000 1.943 30 A HA 0.136 4.459 4.320 0.004 0.000 0.213 30 A C 0.831 178.350 177.584 -0.109 0.000 1.181 30 A CA 0.329 52.318 52.037 -0.081 0.000 0.653 30 A CB 0.166 19.122 19.000 -0.074 0.000 0.833 30 A HN 0.028 nan 8.150 nan 0.000 0.451 31 V N 2.566 122.413 119.914 -0.112 0.000 2.333 31 V HA 0.335 4.458 4.120 0.004 0.000 0.274 31 V C -0.751 175.296 176.094 -0.078 0.000 1.028 31 V CA -0.784 61.458 62.300 -0.096 0.000 0.851 31 V CB 1.056 32.813 31.823 -0.110 0.000 1.000 31 V HN 0.237 nan 8.190 nan 0.000 0.456 32 K N 3.774 124.146 120.400 -0.046 0.000 2.207 32 K HA 0.747 5.070 4.320 0.004 0.000 0.255 32 K C -0.899 175.695 176.600 -0.010 0.000 0.941 32 K CA -0.707 55.560 56.287 -0.034 0.000 0.825 32 K CB 2.703 35.186 32.500 -0.028 0.000 1.119 32 K HN 0.372 nan 8.250 nan 0.000 0.430 33 V N 1.667 121.574 119.914 -0.012 0.000 2.540 33 V HA 0.276 4.399 4.120 0.004 0.000 0.302 33 V C 0.567 176.662 176.094 0.002 0.000 1.035 33 V CA -0.429 61.873 62.300 0.004 0.000 0.873 33 V CB 1.866 33.688 31.823 -0.002 0.000 0.992 33 V HN 0.815 nan 8.190 nan 0.000 0.428 34 S N 1.924 117.631 115.700 0.011 0.000 2.907 34 S HA 0.105 4.578 4.470 0.004 0.000 0.166 34 S C 1.056 175.659 174.600 0.006 0.000 0.956 34 S CA 0.424 58.628 58.200 0.006 0.000 1.531 34 S CB 0.132 63.336 63.200 0.008 0.000 0.573 34 S HN 0.956 nan 8.310 nan 0.000 0.488 35 D N -0.934 119.471 120.400 0.008 0.000 2.415 35 D HA 0.110 4.753 4.640 0.004 0.000 0.269 35 D C 0.077 176.384 176.300 0.012 0.000 1.099 35 D CA 0.408 54.413 54.000 0.007 0.000 0.865 35 D CB 0.535 41.337 40.800 0.005 0.000 1.359 35 D HN 0.237 nan 8.370 nan 0.000 0.506 36 D N -0.598 119.812 120.400 0.017 0.000 2.497 36 D HA 0.085 4.728 4.640 0.004 0.000 0.256 36 D C -0.531 175.790 176.300 0.035 0.000 1.273 36 D CA 0.164 54.177 54.000 0.023 0.000 0.812 36 D CB 0.690 41.501 40.800 0.018 0.000 1.190 36 D HN -0.113 nan 8.370 nan 0.000 0.524 37 K N 0.631 121.052 120.400 0.035 0.000 2.259 37 K HA 0.514 4.837 4.320 0.004 0.000 0.249 37 K C -0.266 176.375 176.600 0.069 0.000 0.942 37 K CA -0.627 55.691 56.287 0.051 0.000 0.816 37 K CB 2.465 34.982 32.500 0.028 0.000 1.155 37 K HN 0.030 nan 8.250 nan 0.000 0.428 38 I N 3.612 124.253 120.570 0.118 0.000 2.389 38 I HA 0.378 4.550 4.170 0.004 0.000 0.288 38 I C -0.251 175.974 176.117 0.180 0.000 0.999 38 I CA -0.716 60.667 61.300 0.139 0.000 1.129 38 I CB 1.144 39.238 38.000 0.158 0.000 1.288 38 I HN 0.324 nan 8.210 nan 0.000 0.444 39 I N 7.198 127.823 120.570 0.092 0.000 2.354 39 I HA 0.303 4.476 4.170 0.004 0.000 0.286 39 I C -0.505 175.612 176.117 0.000 0.000 1.007 39 I CA -0.766 60.568 61.300 0.055 0.000 1.167 39 I CB 1.542 39.545 38.000 0.005 0.000 1.320 39 I HN 0.177 nan 8.210 nan 0.000 0.458 40 V N 6.283 126.181 119.914 -0.025 0.000 2.328 40 V HA 0.193 4.316 4.120 0.004 0.000 0.278 40 V C 0.450 176.390 176.094 -0.256 0.000 1.021 40 V CA -0.430 61.699 62.300 -0.286 0.000 0.838 40 V CB 0.745 32.105 31.823 -0.771 0.000 0.999 40 V HN 0.877 nan 8.190 nan 0.000 0.447 41 Q N 3.774 123.490 119.800 -0.139 0.000 2.434 41 Q HA -0.316 4.027 4.340 0.004 0.000 0.299 41 Q C 1.335 177.351 176.000 0.027 0.000 1.286 41 Q CA 0.824 56.617 55.803 -0.018 0.000 0.872 41 Q CB -1.453 27.330 28.738 0.074 0.000 1.193 41 Q HN 1.498 nan 8.270 nan 0.000 0.466 42 G N -0.529 108.268 108.800 -0.005 0.000 2.317 42 G HA2 -0.350 3.612 3.960 0.004 0.000 0.227 42 G HA3 -0.350 3.612 3.960 0.004 0.000 0.227 42 G C 0.176 175.061 174.900 -0.025 0.000 1.042 42 G CA 0.256 45.355 45.100 -0.003 0.000 0.623 42 G HN 0.274 nan 8.290 nan 0.000 0.509 43 K N 2.101 122.500 120.400 -0.001 0.000 2.383 43 K HA 0.498 4.820 4.320 0.004 0.000 0.286 43 K C 0.196 176.640 176.600 -0.261 0.000 1.051 43 K CA -0.050 56.167 56.287 -0.117 0.000 0.974 43 K CB 0.540 33.078 32.500 0.063 0.000 0.968 43 K HN 0.425 nan 8.250 nan 0.000 0.475 44 E N 3.781 123.753 120.200 -0.380 0.000 2.249 44 E HA 0.288 4.640 4.350 0.004 0.000 0.280 44 E C -1.160 175.101 176.600 -0.564 0.000 1.016 44 E CA -0.589 55.633 56.400 -0.296 0.000 0.830 44 E CB 0.507 30.110 29.700 -0.162 0.000 1.081 44 E HN 0.412 nan 8.360 nan 0.000 0.395 45 F N 1.939 121.856 119.950 -0.054 0.000 2.547 45 F HA 0.256 4.786 4.527 0.005 0.000 0.316 45 F C 0.165 175.949 175.800 -0.027 0.000 1.121 45 F CA -0.889 57.082 58.000 -0.048 0.000 0.911 45 F CB 1.780 40.741 39.000 -0.066 0.000 1.179 45 F HN 0.390 nan 8.300 nan 0.000 0.443 46 E N 3.417 123.700 120.200 0.140 0.000 2.259 46 E HA 0.416 4.768 4.350 0.004 0.000 0.281 46 E C -0.802 175.852 176.600 0.089 0.000 1.027 46 E CA -0.477 55.974 56.400 0.085 0.000 0.838 46 E CB 0.887 30.615 29.700 0.048 0.000 1.066 46 E HN 0.576 nan 8.360 nan 0.000 0.401 47 I N 6.132 126.742 120.570 0.066 0.000 2.278 47 I HA 0.062 4.235 4.170 0.004 0.000 0.296 47 I C 0.641 176.781 176.117 0.038 0.000 1.121 47 I CA 0.091 61.421 61.300 0.050 0.000 1.267 47 I CB 0.141 38.166 38.000 0.042 0.000 1.447 47 I HN 0.456 nan 8.210 nan 0.000 0.509 48 K N 4.664 125.088 120.400 0.040 0.000 2.861 48 K HA 0.600 4.922 4.320 0.004 0.000 0.210 48 K C 0.183 176.802 176.600 0.032 0.000 1.112 48 K CA -0.473 55.835 56.287 0.034 0.000 1.076 48 K CB 0.917 33.439 32.500 0.037 0.000 0.853 48 K HN 0.667 nan 8.250 nan 0.000 0.463 49 G N 0.623 109.439 108.800 0.027 0.000 2.474 49 G HA2 0.176 4.138 3.960 0.004 0.000 0.234 49 G HA3 0.176 4.138 3.960 0.004 0.000 0.234 49 G C -1.629 173.273 174.900 0.003 0.000 1.204 49 G CA -0.851 44.265 45.100 0.027 0.000 0.939 49 G HN 0.058 nan 8.290 nan 0.000 0.491 50 K N -0.869 119.525 120.400 -0.010 0.000 2.132 50 K HA 0.722 5.044 4.320 0.004 0.000 0.241 50 K C -0.972 175.541 176.600 -0.145 0.000 1.000 50 K CA -0.662 55.556 56.287 -0.115 0.000 0.911 50 K CB 2.212 34.581 32.500 -0.218 0.000 1.093 50 K HN 0.202 nan 8.250 nan 0.000 0.460 51 V N 2.120 121.886 119.914 -0.247 0.000 2.487 51 V HA 0.339 4.462 4.120 0.004 0.000 0.298 51 V C -1.281 174.648 176.094 -0.274 0.000 1.028 51 V CA -0.806 61.420 62.300 -0.123 0.000 0.860 51 V CB 0.726 32.569 31.823 0.032 0.000 0.991 51 V HN 0.567 nan 8.190 nan 0.000 0.427 52 Y N 2.657 123.017 120.300 0.101 0.000 2.549 52 Y HA 0.779 5.332 4.550 0.004 0.000 0.339 52 Y C -0.034 175.946 175.900 0.133 0.000 1.053 52 Y CA -0.976 57.177 58.100 0.088 0.000 1.105 52 Y CB 2.284 40.777 38.460 0.056 0.000 1.258 52 Y HN 0.336 nan 8.280 nan 0.000 0.478 53 V N 3.707 123.782 119.914 0.269 0.000 2.577 53 V HA 0.452 4.575 4.120 0.004 0.000 0.303 53 V C -0.799 175.373 176.094 0.130 0.000 1.042 53 V CA -0.847 61.565 62.300 0.186 0.000 0.872 53 V CB 1.881 33.760 31.823 0.094 0.000 0.998 53 V HN 0.549 nan 8.190 nan 0.000 0.423 54 I N 4.259 124.883 120.570 0.091 0.000 2.448 54 I HA 0.714 4.887 4.170 0.004 0.000 0.281 54 I C 0.085 176.170 176.117 -0.053 0.000 1.027 54 I CA -0.416 60.897 61.300 0.022 0.000 1.111 54 I CB 1.724 39.729 38.000 0.009 0.000 1.236 54 I HN 0.687 nan 8.210 nan 0.000 0.452 55 A N 7.858 130.639 122.820 -0.065 0.000 2.330 55 A HA 0.985 5.308 4.320 0.004 0.000 0.327 55 A C -0.855 176.630 177.584 -0.165 0.000 1.155 55 A CA -0.485 51.493 52.037 -0.098 0.000 0.803 55 A CB 1.247 20.221 19.000 -0.042 0.000 1.208 55 A HN 0.704 nan 8.150 nan 0.000 0.477 56 L N 0.019 121.116 121.223 -0.210 0.000 2.505 56 L HA 0.979 5.321 4.340 0.004 0.000 0.266 56 L C -0.077 176.711 176.870 -0.137 0.000 0.954 56 L CA -0.053 54.655 54.840 -0.219 0.000 0.852 56 L CB 1.733 43.496 42.059 -0.494 0.000 1.282 56 L HN 1.809 nan 8.230 nan 0.000 0.403 57 G N 1.781 110.517 108.800 -0.107 0.000 2.353 57 G HA2 -0.026 3.937 3.960 0.004 0.000 0.424 57 G HA3 -0.026 3.937 3.960 0.004 0.000 0.424 57 G C -0.301 174.512 174.900 -0.145 0.000 1.320 57 G CA -0.379 44.652 45.100 -0.115 0.000 0.995 57 G HN 0.690 nan 8.290 nan 0.000 0.580 58 K N -0.179 120.113 120.400 -0.180 0.000 2.280 58 K HA 0.146 4.469 4.320 0.004 0.000 0.202 58 K C 2.045 178.664 176.600 0.032 0.000 1.047 58 K CA 1.552 57.727 56.287 -0.187 0.000 0.942 58 K CB 0.028 32.426 32.500 -0.171 0.000 0.739 58 K HN 0.724 nan 8.250 nan 0.000 0.457 59 A N 0.299 123.130 122.820 0.019 0.000 2.500 59 A HA 0.420 4.743 4.320 0.004 0.000 0.267 59 A C 1.737 179.339 177.584 0.030 0.000 1.290 59 A CA 0.321 52.391 52.037 0.054 0.000 0.928 59 A CB -0.041 18.987 19.000 0.048 0.000 1.066 59 A HN 0.193 nan 8.150 nan 0.000 0.516 60 A N -0.374 122.448 122.820 0.002 0.000 1.884 60 A HA -0.260 4.063 4.320 0.004 0.000 0.219 60 A C 2.190 179.781 177.584 0.012 0.000 1.197 60 A CA 2.157 54.188 52.037 -0.011 0.000 0.637 60 A CB -1.251 17.730 19.000 -0.031 0.000 0.827 60 A HN 0.612 nan 8.150 nan 0.000 0.450 61 C N -1.047 118.273 119.300 0.033 0.000 2.446 61 C HA -0.040 4.423 4.460 0.004 0.000 0.277 61 C C 2.729 177.750 174.990 0.050 0.000 1.275 61 C CA 1.006 60.047 59.018 0.039 0.000 1.727 61 C CB -1.098 26.670 27.740 0.047 0.000 2.010 61 C HN 0.594 nan 8.230 nan 0.000 0.486 62 E N 0.573 120.812 120.200 0.065 0.000 2.077 62 E HA -0.146 4.206 4.350 0.004 0.000 0.193 62 E C 2.126 178.804 176.600 0.131 0.000 0.989 62 E CA 1.262 57.725 56.400 0.104 0.000 0.800 62 E CB -0.399 29.361 29.700 0.100 0.000 0.746 62 E HN 0.672 nan 8.360 nan 0.000 0.452 63 M N 0.097 119.732 119.600 0.058 0.000 2.132 63 M HA -0.117 4.366 4.480 0.004 0.000 0.263 63 M C 2.398 178.677 176.300 -0.035 0.000 1.065 63 M CA 1.513 56.814 55.300 0.001 0.000 1.122 63 M CB -0.277 32.313 32.600 -0.018 0.000 1.365 63 M HN 0.042 nan 8.290 nan 0.000 0.411 64 A N 0.269 123.080 122.820 -0.015 0.000 1.902 64 A HA -0.204 4.119 4.320 0.004 0.000 0.217 64 A C 2.143 179.716 177.584 -0.017 0.000 1.181 64 A CA 1.880 53.897 52.037 -0.034 0.000 0.623 64 A CB -0.751 18.245 19.000 -0.007 0.000 0.818 64 A HN 0.467 nan 8.150 nan 0.000 0.443 65 R N -0.405 120.126 120.500 0.052 0.000 2.096 65 R HA -0.114 4.229 4.340 0.004 0.000 0.235 65 R C 2.256 178.652 176.300 0.160 0.000 1.127 65 R CA 1.441 57.607 56.100 0.109 0.000 0.968 65 R CB -0.389 29.995 30.300 0.140 0.000 0.861 65 R HN 0.455 nan 8.270 nan 0.000 0.440 66 A N 1.123 124.000 122.820 0.095 0.000 1.902 66 A HA -0.129 4.193 4.320 0.004 0.000 0.217 66 A C 2.048 179.501 177.584 -0.219 0.000 1.181 66 A CA 1.173 53.075 52.037 -0.225 0.000 0.623 66 A CB -0.386 18.301 19.000 -0.521 0.000 0.818 66 A HN 0.268 nan 8.150 nan 0.000 0.443 67 I N 0.310 120.735 120.570 -0.242 0.000 2.226 67 I HA -0.208 3.964 4.170 0.004 0.000 0.245 67 I C 2.260 178.254 176.117 -0.205 0.000 1.100 67 I CA 1.504 62.600 61.300 -0.341 0.000 1.374 67 I CB -1.598 36.109 38.000 -0.488 0.000 1.057 67 I HN 0.478 nan 8.210 nan 0.000 0.413 68 E N 0.508 120.639 120.200 -0.114 0.000 2.204 68 E HA -0.205 4.148 4.350 0.004 0.000 0.194 68 E C 1.311 177.888 176.600 -0.038 0.000 0.989 68 E CA 0.889 57.252 56.400 -0.061 0.000 0.824 68 E CB -0.039 29.646 29.700 -0.025 0.000 0.756 68 E HN 0.488 nan 8.360 nan 0.000 0.477 69 D N 0.360 120.746 120.400 -0.023 0.000 2.347 69 D HA -0.050 4.593 4.640 0.004 0.000 0.215 69 D C 1.791 178.072 176.300 -0.032 0.000 0.976 69 D CA 0.708 54.710 54.000 0.003 0.000 0.884 69 D CB 0.242 41.089 40.800 0.079 0.000 0.915 69 D HN 0.411 nan 8.370 nan 0.000 0.526 70 I N -3.677 116.849 120.570 -0.074 0.000 4.327 70 I HA 0.274 4.446 4.170 0.004 0.000 0.331 70 I C -0.191 175.889 176.117 -0.062 0.000 1.348 70 I CA -0.121 61.135 61.300 -0.072 0.000 1.152 70 I CB 0.616 38.555 38.000 -0.102 0.000 1.151 70 I HN -0.279 nan 8.210 nan 0.000 0.410 71 L N 1.343 122.523 121.223 -0.071 0.000 2.466 71 L HA 0.502 4.845 4.340 0.004 0.000 0.258 71 L C -1.367 175.476 176.870 -0.046 0.000 0.973 71 L CA -0.750 54.061 54.840 -0.048 0.000 0.826 71 L CB 2.509 44.541 42.059 -0.044 0.000 1.372 71 L HN -0.046 nan 8.230 nan 0.000 0.409 72 D N 2.350 122.730 120.400 -0.033 0.000 2.325 72 D HA 0.233 4.876 4.640 0.004 0.000 0.251 72 D C -0.467 175.800 176.300 -0.057 0.000 1.196 72 D CA 0.022 53.999 54.000 -0.039 0.000 0.866 72 D CB 2.138 42.918 40.800 -0.034 0.000 1.101 72 D HN 0.002 nan 8.370 nan 0.000 0.476 73 V N 3.172 123.050 119.914 -0.060 0.000 2.383 73 V HA -0.004 4.118 4.120 0.004 0.000 0.275 73 V C 1.492 177.519 176.094 -0.112 0.000 1.036 73 V CA -0.458 61.792 62.300 -0.082 0.000 0.889 73 V CB 1.575 33.372 31.823 -0.044 0.000 0.985 73 V HN 0.444 nan 8.190 nan 0.000 0.459 74 E N 3.768 123.825 120.200 -0.238 0.000 2.058 74 E HA -0.119 4.233 4.350 0.004 0.000 0.194 74 E C 0.456 177.006 176.600 -0.084 0.000 0.997 74 E CA 1.895 58.149 56.400 -0.244 0.000 0.801 74 E CB 0.166 29.531 29.700 -0.559 0.000 0.746 74 E HN 0.887 nan 8.360 nan 0.000 0.450 75 D N -3.396 116.989 120.400 -0.025 0.000 2.807 75 D HA 0.545 5.188 4.640 0.004 0.000 0.279 75 D C -0.773 175.679 176.300 0.252 0.000 1.247 75 D CA 0.347 54.443 54.000 0.160 0.000 0.749 75 D CB 0.748 41.702 40.800 0.256 0.000 1.264 75 D HN 0.256 nan 8.370 nan 0.000 0.421 76 G N -1.027 107.883 108.800 0.183 0.000 2.321 76 G HA2 0.540 4.503 3.960 0.004 0.000 0.296 76 G HA3 0.540 4.503 3.960 0.004 0.000 0.296 76 G C -1.923 173.039 174.900 0.104 0.000 1.287 76 G CA 0.090 45.286 45.100 0.160 0.000 0.846 76 G HN 1.017 nan 8.290 nan 0.000 0.508 77 V N -0.781 119.186 119.914 0.089 0.000 2.932 77 V HA 0.867 4.989 4.120 0.004 0.000 0.307 77 V C -0.899 175.229 176.094 0.056 0.000 1.147 77 V CA 0.072 62.418 62.300 0.076 0.000 0.951 77 V CB 1.834 33.714 31.823 0.095 0.000 1.031 77 V HN 2.299 nan 8.190 nan 0.000 0.426 78 A N 5.452 128.299 122.820 0.045 0.000 2.332 78 A HA 0.808 5.130 4.320 0.004 0.000 0.300 78 A C -1.193 176.407 177.584 0.026 0.000 1.153 78 A CA -0.474 51.576 52.037 0.022 0.000 0.764 78 A CB 1.549 20.560 19.000 0.018 0.000 1.174 78 A HN 1.068 nan 8.150 nan 0.000 0.467 79 V N 2.401 122.327 119.914 0.020 0.000 2.347 79 V HA 0.721 4.844 4.120 0.004 0.000 0.280 79 V C 0.444 176.514 176.094 -0.039 0.000 1.021 79 V CA -0.103 62.212 62.300 0.025 0.000 0.847 79 V CB 0.960 32.866 31.823 0.137 0.000 0.990 79 V HN 0.984 nan 8.190 nan 0.000 0.444 80 T N 3.790 118.293 114.554 -0.085 0.000 2.804 80 T HA 0.467 4.820 4.350 0.004 0.000 0.290 80 T C -0.363 174.169 174.700 -0.280 0.000 1.099 80 T CA -0.759 61.244 62.100 -0.161 0.000 1.011 80 T CB 1.684 70.507 68.868 -0.075 0.000 1.291 80 T HN 0.635 nan 8.240 nan 0.000 0.523 81 K N 0.818 120.939 120.400 -0.464 0.000 2.276 81 K HA 0.240 4.563 4.320 0.004 0.000 0.259 81 K C -0.735 175.735 176.600 -0.217 0.000 1.001 81 K CA -0.141 55.838 56.287 -0.514 0.000 0.927 81 K CB 0.144 32.104 32.500 -0.901 0.000 0.969 81 K HN 0.445 nan 8.250 nan 0.000 0.490 82 Y N 0.309 120.630 120.300 0.034 0.000 2.632 82 Y HA 0.050 4.603 4.550 0.005 0.000 0.329 82 Y C 1.581 177.621 175.900 0.234 0.000 1.174 82 Y CA 1.467 59.635 58.100 0.113 0.000 1.469 82 Y CB 0.379 38.888 38.460 0.082 0.000 1.242 82 Y HN 0.947 nan 8.280 nan 0.000 0.540 83 G N 1.520 110.529 108.800 0.350 0.000 2.258 83 G HA2 -0.343 3.620 3.960 0.004 0.000 0.233 83 G HA3 -0.343 3.620 3.960 0.004 0.000 0.233 83 G C 0.702 175.725 174.900 0.204 0.000 1.006 83 G CA 0.095 45.346 45.100 0.251 0.000 0.620 83 G HN 0.589 nan 8.290 nan 0.000 0.511 84 Y N 2.345 122.664 120.300 0.032 0.000 2.578 84 Y HA 0.307 4.860 4.550 0.004 0.000 0.297 84 Y C 2.683 178.586 175.900 0.006 0.000 1.176 84 Y CA 0.596 58.700 58.100 0.007 0.000 1.315 84 Y CB -0.804 37.646 38.460 -0.017 0.000 1.031 84 Y HN 0.472 nan 8.280 nan 0.000 0.524 85 G N 0.849 109.742 108.800 0.155 0.000 4.004 85 G HA2 -0.407 3.556 3.960 0.004 0.000 0.252 85 G HA3 -0.407 3.556 3.960 0.004 0.000 0.252 85 G C 0.155 175.092 174.900 0.062 0.000 0.862 85 G CA 1.142 46.298 45.100 0.092 0.000 0.721 85 G HN 0.399 nan 8.290 nan 0.000 1.453 86 K N 0.435 120.857 120.400 0.036 0.000 6.536 86 K HA -0.130 4.193 4.320 0.004 0.000 0.703 86 K C 0.437 177.050 176.600 0.021 0.000 1.892 86 K CA 0.711 57.009 56.287 0.018 0.000 1.651 86 K CB -0.683 31.824 32.500 0.013 0.000 1.852 86 K HN 0.980 nan 8.250 nan 0.000 0.324 87 E N 3.510 123.718 120.200 0.015 0.000 2.418 87 E HA 0.338 4.690 4.350 0.004 0.000 0.261 87 E C -0.109 176.498 176.600 0.012 0.000 1.070 87 E CA -0.293 56.117 56.400 0.016 0.000 0.931 87 E CB 0.840 30.547 29.700 0.012 0.000 0.954 87 E HN 0.361 nan 8.360 nan 0.000 0.439 88 L N 1.407 122.639 121.223 0.016 0.000 2.301 88 L HA 0.303 4.646 4.340 0.004 0.000 0.264 88 L C 1.135 178.012 176.870 0.012 0.000 1.016 88 L CA -1.013 53.835 54.840 0.014 0.000 0.821 88 L CB 1.725 43.795 42.059 0.018 0.000 1.346 88 L HN 0.575 nan 8.230 nan 0.000 0.429 89 K N 0.146 120.551 120.400 0.009 0.000 2.031 89 K HA 0.053 4.376 4.320 0.004 0.000 0.205 89 K C 1.001 177.607 176.600 0.010 0.000 1.049 89 K CA 1.292 57.583 56.287 0.007 0.000 0.939 89 K CB 0.148 32.649 32.500 0.002 0.000 0.717 89 K HN 0.419 nan 8.250 nan 0.000 0.438 90 R N -0.144 120.363 120.500 0.010 0.000 2.572 90 R HA 0.314 4.656 4.340 0.004 0.000 0.370 90 R C -0.345 175.973 176.300 0.030 0.000 1.005 90 R CA -0.050 56.060 56.100 0.016 0.000 1.146 90 R CB 0.848 31.151 30.300 0.005 0.000 1.390 90 R HN 0.087 nan 8.270 nan 0.000 0.553 91 I N 1.743 122.330 120.570 0.029 0.000 2.362 91 I HA 0.220 4.393 4.170 0.004 0.000 0.289 91 I C 0.031 176.172 176.117 0.040 0.000 0.994 91 I CA -0.785 60.539 61.300 0.041 0.000 1.158 91 I CB 1.899 39.919 38.000 0.034 0.000 1.315 91 I HN -0.170 nan 8.210 nan 0.000 0.451 92 K N 5.510 125.939 120.400 0.049 0.000 2.350 92 K HA 0.393 4.716 4.320 0.004 0.000 0.279 92 K C -1.046 175.581 176.600 0.044 0.000 1.027 92 K CA -0.263 56.051 56.287 0.045 0.000 0.969 92 K CB 0.983 33.513 32.500 0.049 0.000 0.954 92 K HN 0.400 nan 8.250 nan 0.000 0.474 93 V N 6.338 126.276 119.914 0.040 0.000 2.459 93 V HA 0.435 4.558 4.120 0.004 0.000 0.295 93 V C -0.127 175.991 176.094 0.040 0.000 1.029 93 V CA -0.734 61.589 62.300 0.039 0.000 0.874 93 V CB 1.349 33.195 31.823 0.038 0.000 0.985 93 V HN 0.674 nan 8.190 nan 0.000 0.438 94 I N 3.886 124.475 120.570 0.032 0.000 2.499 94 I HA 0.444 4.617 4.170 0.004 0.000 0.288 94 I C -0.282 175.821 176.117 -0.022 0.000 1.048 94 I CA -0.519 60.795 61.300 0.024 0.000 1.062 94 I CB 2.257 40.276 38.000 0.031 0.000 1.238 94 I HN 0.592 nan 8.210 nan 0.000 0.426 95 E N 5.258 125.433 120.200 -0.043 0.000 2.156 95 E HA 0.707 5.059 4.350 0.004 0.000 0.279 95 E C -0.645 175.660 176.600 -0.490 0.000 0.965 95 E CA -0.537 55.730 56.400 -0.222 0.000 0.789 95 E CB 2.306 31.957 29.700 -0.081 0.000 1.098 95 E HN 0.673 nan 8.360 nan 0.000 0.397 96 A N 2.283 124.721 122.820 -0.637 0.000 2.437 96 A HA 0.792 5.115 4.320 0.004 0.000 0.288 96 A C 0.053 177.273 177.584 -0.607 0.000 1.201 96 A CA -0.435 51.284 52.037 -0.530 0.000 0.795 96 A CB 1.205 20.102 19.000 -0.171 0.000 1.359 96 A HN 0.593 nan 8.150 nan 0.000 0.435 97 G N -0.381 108.344 108.800 -0.124 0.000 2.483 97 G HA2 0.508 4.470 3.960 0.004 0.000 0.248 97 G HA3 0.508 4.470 3.960 0.004 0.000 0.248 97 G C -0.365 174.586 174.900 0.085 0.000 1.248 97 G CA 0.213 45.367 45.100 0.089 0.000 0.838 97 G HN 0.976 nan 8.290 nan 0.000 0.566 98 H N 2.377 121.451 119.070 0.006 0.000 3.140 98 H HA 0.173 4.732 4.556 0.004 0.000 0.336 98 H C -2.114 173.224 175.328 0.017 0.000 1.142 98 H CA -0.913 55.126 56.048 -0.016 0.000 1.308 98 H CB 2.617 32.331 29.762 -0.080 0.000 1.970 98 H HN 0.422 nan 8.280 nan 0.000 0.521 99 P HA 0.167 nan 4.420 nan 0.000 0.242 99 P C 0.178 177.300 177.300 -0.296 0.000 1.197 99 P CA 0.337 62.978 63.100 -0.764 0.000 0.765 99 P CB 0.818 32.209 31.700 -0.515 0.000 0.936 100 I N 3.382 123.876 120.570 -0.127 0.000 2.339 100 I HA 0.279 4.451 4.170 0.004 0.000 0.290 100 I C -2.210 173.904 176.117 -0.004 0.000 0.994 100 I CA -2.971 58.298 61.300 -0.052 0.000 1.191 100 I CB 2.040 40.026 38.000 -0.023 0.000 1.343 100 I HN -0.198 nan 8.210 nan 0.000 0.458 101 P HA 0.109 nan 4.420 nan 0.000 0.271 101 P C -1.486 175.830 177.300 0.026 0.000 1.218 101 P CA 0.044 63.153 63.100 0.014 0.000 0.780 101 P CB 1.042 32.742 31.700 0.000 0.000 0.901 102 D N 0.212 120.636 120.400 0.041 0.000 2.758 102 D HA 0.182 4.824 4.640 0.004 0.000 0.279 102 D C 0.892 177.213 176.300 0.034 0.000 1.111 102 D CA -0.543 53.488 54.000 0.053 0.000 1.109 102 D CB 0.022 40.888 40.800 0.110 0.000 1.428 102 D HN 0.074 nan 8.370 nan 0.000 0.586 103 E N -0.410 119.813 120.200 0.039 0.000 2.209 103 E HA -0.119 4.233 4.350 0.004 0.000 0.196 103 E C 1.463 178.076 176.600 0.022 0.000 0.993 103 E CA 0.862 57.274 56.400 0.021 0.000 0.819 103 E CB -0.091 29.623 29.700 0.023 0.000 0.745 103 E HN 0.354 nan 8.360 nan 0.000 0.477 104 K N 0.365 120.796 120.400 0.052 0.000 2.155 104 K HA 0.049 4.372 4.320 0.004 0.000 0.203 104 K C 2.201 178.798 176.600 -0.004 0.000 1.052 104 K CA 0.443 56.754 56.287 0.040 0.000 0.948 104 K CB -0.224 32.324 32.500 0.079 0.000 0.728 104 K HN -0.021 nan 8.250 nan 0.000 0.448 105 S N 1.557 117.249 115.700 -0.013 0.000 2.368 105 S HA -0.050 4.423 4.470 0.004 0.000 0.225 105 S C 2.085 176.628 174.600 -0.096 0.000 1.030 105 S CA 0.919 59.097 58.200 -0.037 0.000 0.999 105 S CB -0.183 63.002 63.200 -0.024 0.000 0.844 105 S HN 0.211 nan 8.310 nan 0.000 0.459 106 I N 0.983 121.503 120.570 -0.084 0.000 2.252 106 I HA -0.156 4.016 4.170 0.004 0.000 0.245 106 I C 2.327 178.379 176.117 -0.108 0.000 1.102 106 I CA 0.783 62.014 61.300 -0.115 0.000 1.385 106 I CB -0.324 37.632 38.000 -0.074 0.000 1.064 106 I HN 0.243 nan 8.210 nan 0.000 0.414 107 L N 1.290 122.480 121.223 -0.056 0.000 2.042 107 L HA -0.121 4.222 4.340 0.004 0.000 0.210 107 L C 2.289 179.138 176.870 -0.033 0.000 1.076 107 L CA 2.261 57.082 54.840 -0.033 0.000 0.749 107 L CB -1.216 40.842 42.059 -0.002 0.000 0.893 107 L HN 0.183 nan 8.230 nan 0.000 0.432 108 G N -1.182 107.600 108.800 -0.032 0.000 2.421 108 G HA2 -0.233 3.730 3.960 0.004 0.000 0.216 108 G HA3 -0.233 3.730 3.960 0.004 0.000 0.216 108 G C 1.608 176.484 174.900 -0.041 0.000 1.171 108 G CA 0.841 45.958 45.100 0.028 0.000 0.775 108 G HN 0.646 nan 8.290 nan 0.000 0.543 109 A N 0.847 123.446 122.820 -0.367 0.000 1.902 109 A HA -0.029 4.293 4.320 0.004 0.000 0.217 109 A C 2.306 179.737 177.584 -0.256 0.000 1.181 109 A CA 2.026 53.639 52.037 -0.708 0.000 0.623 109 A CB -0.382 18.130 19.000 -0.814 0.000 0.818 109 A HN 0.381 nan 8.150 nan 0.000 0.443 110 K N -0.511 119.794 120.400 -0.158 0.000 2.057 110 K HA -0.133 4.190 4.320 0.004 0.000 0.207 110 K C 1.961 178.542 176.600 -0.030 0.000 1.049 110 K CA 1.318 57.557 56.287 -0.080 0.000 0.931 110 K CB -0.132 32.331 32.500 -0.061 0.000 0.714 110 K HN 0.427 nan 8.250 nan 0.000 0.440 111 E N 0.555 120.752 120.200 -0.005 0.000 2.110 111 E HA -0.171 4.181 4.350 0.004 0.000 0.193 111 E C 2.040 178.675 176.600 0.057 0.000 0.988 111 E CA 1.176 57.595 56.400 0.032 0.000 0.804 111 E CB -0.129 29.604 29.700 0.054 0.000 0.745 111 E HN 0.313 nan 8.360 nan 0.000 0.458 112 A N 1.338 124.224 122.820 0.110 0.000 1.898 112 A HA -0.119 4.204 4.320 0.004 0.000 0.216 112 A C 2.361 179.993 177.584 0.080 0.000 1.181 112 A CA 0.932 53.068 52.037 0.165 0.000 0.620 112 A CB -0.622 18.636 19.000 0.430 0.000 0.819 112 A HN 0.157 nan 8.150 nan 0.000 0.442 113 L N -0.548 120.699 121.223 0.039 0.000 2.083 113 L HA -0.153 4.190 4.340 0.004 0.000 0.209 113 L C 2.886 179.745 176.870 -0.018 0.000 1.083 113 L CA 1.564 56.407 54.840 0.005 0.000 0.752 113 L CB -0.748 41.300 42.059 -0.018 0.000 0.899 113 L HN 0.541 nan 8.230 nan 0.000 0.433 114 S N 0.595 116.284 115.700 -0.017 0.000 2.370 114 S HA -0.175 4.298 4.470 0.004 0.000 0.226 114 S C 1.983 176.544 174.600 -0.064 0.000 1.033 114 S CA 1.240 59.422 58.200 -0.030 0.000 1.011 114 S CB -0.205 62.987 63.200 -0.013 0.000 0.852 114 S HN 0.314 nan 8.310 nan 0.000 0.457 115 I N 1.075 121.604 120.570 -0.069 0.000 2.226 115 I HA -0.145 4.028 4.170 0.004 0.000 0.245 115 I C 2.102 178.063 176.117 -0.261 0.000 1.100 115 I CA 1.076 62.275 61.300 -0.168 0.000 1.374 115 I CB -0.300 37.645 38.000 -0.091 0.000 1.057 115 I HN 0.312 nan 8.210 nan 0.000 0.413 116 L N 0.371 121.512 121.223 -0.138 0.000 2.291 116 L HA -0.153 4.189 4.340 0.004 0.000 0.214 116 L C 2.133 178.937 176.870 -0.111 0.000 1.120 116 L CA 0.906 55.674 54.840 -0.120 0.000 0.799 116 L CB -0.630 41.402 42.059 -0.045 0.000 0.925 116 L HN 0.326 nan 8.230 nan 0.000 0.446 117 N N 0.592 119.234 118.700 -0.096 0.000 2.270 117 N HA -0.186 4.556 4.740 0.004 0.000 0.181 117 N C 1.983 177.441 175.510 -0.087 0.000 1.016 117 N CA 0.969 53.977 53.050 -0.070 0.000 0.870 117 N CB 0.052 38.510 38.487 -0.048 0.000 0.979 117 N HN 0.120 nan 8.380 nan 0.000 0.431 118 R N -0.032 120.382 120.500 -0.143 0.000 2.127 118 R HA 0.232 4.575 4.340 0.004 0.000 0.217 118 R C 0.064 176.253 176.300 -0.184 0.000 1.074 118 R CA 0.428 56.439 56.100 -0.147 0.000 0.991 118 R CB -0.200 30.001 30.300 -0.165 0.000 0.895 118 R HN 0.170 nan 8.270 nan 0.000 0.450 119 A N 2.295 124.920 122.820 -0.325 0.000 2.477 119 A HA 0.190 4.513 4.320 0.004 0.000 0.246 119 A C -0.306 177.257 177.584 -0.034 0.000 1.078 119 A CA -0.172 51.737 52.037 -0.213 0.000 0.770 119 A CB 0.277 19.127 19.000 -0.251 0.000 1.011 119 A HN 0.240 nan 8.150 nan 0.000 0.494 120 R N 1.513 122.044 120.500 0.052 0.000 2.607 120 R HA 0.273 4.616 4.340 0.004 0.000 0.261 120 R C 0.459 176.785 176.300 0.044 0.000 1.051 120 R CA -0.656 55.469 56.100 0.043 0.000 1.110 120 R CB 0.155 30.489 30.300 0.057 0.000 1.158 120 R HN 0.791 nan 8.270 nan 0.000 0.543 121 E N 1.071 121.291 120.200 0.033 0.000 2.396 121 E HA -0.153 4.200 4.350 0.004 0.000 0.200 121 E C 0.979 177.605 176.600 0.042 0.000 1.023 121 E CA 1.090 57.509 56.400 0.032 0.000 0.857 121 E CB -0.087 29.628 29.700 0.026 0.000 0.775 121 E HN 0.496 nan 8.360 nan 0.000 0.525 122 N N 0.012 118.741 118.700 0.050 0.000 2.205 122 N HA -0.013 4.730 4.740 0.004 0.000 0.201 122 N C -0.513 175.034 175.510 0.062 0.000 1.128 122 N CA 0.011 53.093 53.050 0.052 0.000 0.867 122 N CB 0.483 38.998 38.487 0.046 0.000 0.996 122 N HN -0.093 nan 8.380 nan 0.000 0.503 123 D N 1.010 121.459 120.400 0.081 0.000 2.332 123 D HA 0.416 5.059 4.640 0.004 0.000 0.252 123 D C 0.127 176.473 176.300 0.076 0.000 1.050 123 D CA -0.307 53.758 54.000 0.109 0.000 0.970 123 D CB 2.124 43.063 40.800 0.232 0.000 1.141 123 D HN 0.038 nan 8.370 nan 0.000 0.485 124 I N 0.716 121.319 120.570 0.055 0.000 2.441 124 I HA 0.253 4.426 4.170 0.004 0.000 0.295 124 I C -0.530 175.589 176.117 0.003 0.000 0.994 124 I CA -0.886 60.386 61.300 -0.046 0.000 1.144 124 I CB 1.926 39.837 38.000 -0.148 0.000 1.314 124 I HN -0.129 nan 8.210 nan 0.000 0.445 125 V N 6.617 126.489 119.914 -0.069 0.000 2.376 125 V HA 0.335 4.457 4.120 0.004 0.000 0.287 125 V C -0.476 175.565 176.094 -0.090 0.000 1.015 125 V CA -0.561 61.753 62.300 0.023 0.000 0.834 125 V CB 1.268 33.118 31.823 0.045 0.000 1.001 125 V HN 0.372 nan 8.190 nan 0.000 0.428 126 F N 5.232 125.189 119.950 0.013 0.000 2.438 126 F HA 0.477 5.007 4.527 0.004 0.000 0.356 126 F C 0.366 176.157 175.800 -0.016 0.000 1.099 126 F CA -0.330 57.659 58.000 -0.019 0.000 1.185 126 F CB 0.987 39.966 39.000 -0.034 0.000 1.115 126 F HN 0.226 nan 8.300 nan 0.000 0.526 127 I N 6.125 126.782 120.570 0.144 0.000 2.354 127 I HA 0.253 4.425 4.170 0.004 0.000 0.286 127 I C -0.583 175.568 176.117 0.057 0.000 1.007 127 I CA -0.546 60.783 61.300 0.049 0.000 1.167 127 I CB 1.086 39.084 38.000 -0.003 0.000 1.320 127 I HN 0.405 nan 8.210 nan 0.000 0.458 128 L N 7.376 128.606 121.223 0.012 0.000 2.262 128 L HA 0.569 4.912 4.340 0.004 0.000 0.288 128 L C -0.176 176.662 176.870 -0.053 0.000 1.035 128 L CA -0.342 54.498 54.840 -0.000 0.000 0.820 128 L CB 1.076 43.129 42.059 -0.010 0.000 1.204 128 L HN 0.390 nan 8.230 nan 0.000 0.424 129 I N 2.751 123.301 120.570 -0.034 0.000 2.404 129 I HA 0.523 4.696 4.170 0.004 0.000 0.293 129 I C 0.191 176.291 176.117 -0.028 0.000 0.992 129 I CA -0.094 61.174 61.300 -0.053 0.000 1.149 129 I CB 2.018 39.991 38.000 -0.045 0.000 1.315 129 I HN 0.684 nan 8.210 nan 0.000 0.446 130 S N 3.146 118.822 115.700 -0.039 0.000 2.794 130 S HA 0.714 5.186 4.470 0.004 0.000 0.299 130 S C -0.109 174.472 174.600 -0.032 0.000 1.179 130 S CA -0.913 57.272 58.200 -0.024 0.000 0.838 130 S CB 1.038 64.226 63.200 -0.020 0.000 1.206 130 S HN 0.757 nan 8.310 nan 0.000 0.523 131 G N -0.928 107.855 108.800 -0.028 0.000 2.484 131 G HA2 0.438 4.400 3.960 0.004 0.000 0.235 131 G HA3 0.438 4.400 3.960 0.004 0.000 0.235 131 G C 1.154 175.999 174.900 -0.092 0.000 1.282 131 G CA 0.162 45.242 45.100 -0.033 0.000 0.857 131 G HN 2.172 nan 8.290 nan 0.000 0.571 132 G N 0.372 109.157 108.800 -0.026 0.000 2.176 132 G HA2 -0.115 3.848 3.960 0.004 0.000 0.253 132 G HA3 -0.115 3.848 3.960 0.004 0.000 0.253 132 G C 1.453 176.393 174.900 0.066 0.000 0.979 132 G CA 0.891 45.980 45.100 -0.019 0.000 0.641 132 G HN 1.706 nan 8.290 nan 0.000 0.530 133 G N 0.371 109.189 108.800 0.030 0.000 2.479 133 G HA2 0.036 3.999 3.960 0.004 0.000 0.220 133 G HA3 0.036 3.999 3.960 0.004 0.000 0.220 133 G C 1.839 176.814 174.900 0.125 0.000 1.115 133 G CA 2.065 47.195 45.100 0.049 0.000 0.757 133 G HN 0.743 nan 8.290 nan 0.000 0.560 134 S N 0.690 116.460 115.700 0.116 0.000 2.355 134 S HA 0.035 4.507 4.470 0.004 0.000 0.222 134 S C 2.727 177.387 174.600 0.099 0.000 1.031 134 S CA 1.218 59.481 58.200 0.106 0.000 0.993 134 S CB -0.229 63.015 63.200 0.075 0.000 0.859 134 S HN 0.570 nan 8.310 nan 0.000 0.453 135 A N 0.831 123.717 122.820 0.110 0.000 1.935 135 A HA 0.255 4.577 4.320 0.004 0.000 0.214 135 A C 2.000 179.635 177.584 0.085 0.000 1.178 135 A CA 0.544 52.624 52.037 0.072 0.000 0.640 135 A CB -0.474 18.535 19.000 0.016 0.000 0.825 135 A HN 0.420 nan 8.150 nan 0.000 0.447 136 L N -2.328 118.968 121.223 0.122 0.000 2.217 136 L HA 0.071 4.413 4.340 0.004 0.000 0.211 136 L C 0.457 177.416 176.870 0.148 0.000 1.107 136 L CA 0.592 55.477 54.840 0.076 0.000 0.783 136 L CB -0.027 42.043 42.059 0.019 0.000 0.919 136 L HN 0.408 nan 8.230 nan 0.000 0.442 137 F N 0.717 120.657 119.950 -0.017 0.000 2.532 137 F HA 0.472 5.002 4.527 0.005 0.000 0.365 137 F C -0.334 175.460 175.800 -0.010 0.000 1.112 137 F CA -0.699 57.291 58.000 -0.017 0.000 1.082 137 F CB 0.786 39.777 39.000 -0.015 0.000 1.319 137 F HN -0.211 nan 8.300 nan 0.000 0.457 138 E N 4.456 124.515 120.200 -0.235 0.000 2.372 138 E HA 0.633 4.986 4.350 0.004 0.000 0.279 138 E C -2.450 174.008 176.600 -0.236 0.000 0.946 138 E CA -0.702 55.583 56.400 -0.191 0.000 0.769 138 E CB 1.938 31.599 29.700 -0.064 0.000 1.230 138 E HN 0.489 nan 8.360 nan 0.000 0.442 139 L N 4.917 126.022 121.223 -0.196 0.000 2.568 139 L HA 0.578 4.921 4.340 0.004 0.000 0.262 139 L C -2.803 173.998 176.870 -0.114 0.000 0.980 139 L CA -1.550 53.192 54.840 -0.163 0.000 0.882 139 L CB 1.908 43.848 42.059 -0.199 0.000 1.198 139 L HN 0.435 nan 8.230 nan 0.000 0.425 140 P HA 0.122 nan 4.420 nan 0.000 0.269 140 P C -0.385 176.840 177.300 -0.124 0.000 1.215 140 P CA -0.076 62.968 63.100 -0.094 0.000 0.780 140 P CB 0.541 32.196 31.700 -0.076 0.000 0.898 141 E N 1.587 121.670 120.200 -0.195 0.000 2.416 141 E HA -0.007 4.346 4.350 0.004 0.000 0.254 141 E C 0.466 176.938 176.600 -0.213 0.000 1.241 141 E CA -0.094 56.129 56.400 -0.295 0.000 0.969 141 E CB 0.175 29.390 29.700 -0.810 0.000 0.999 141 E HN 0.501 nan 8.360 nan 0.000 0.481 142 E N 0.154 120.264 120.200 -0.150 0.000 2.502 142 E HA -0.038 4.315 4.350 0.004 0.000 0.261 142 E C 0.768 177.342 176.600 -0.042 0.000 0.974 142 E CA 0.817 57.183 56.400 -0.055 0.000 0.936 142 E CB 0.185 29.890 29.700 0.008 0.000 0.926 142 E HN 0.662 nan 8.360 nan 0.000 0.459 143 G N 3.358 112.139 108.800 -0.030 0.000 2.245 143 G HA2 -0.295 3.667 3.960 0.004 0.000 0.264 143 G HA3 -0.295 3.667 3.960 0.004 0.000 0.264 143 G C 0.366 175.247 174.900 -0.030 0.000 0.985 143 G CA 0.356 45.444 45.100 -0.020 0.000 0.625 143 G HN 0.591 nan 8.290 nan 0.000 0.536 144 I N 2.511 123.050 120.570 -0.052 0.000 2.315 144 I HA 0.442 4.615 4.170 0.004 0.000 0.291 144 I C 1.009 177.098 176.117 -0.046 0.000 1.006 144 I CA -0.130 61.140 61.300 -0.050 0.000 1.265 144 I CB 1.555 39.513 38.000 -0.071 0.000 1.387 144 I HN 0.326 nan 8.210 nan 0.000 0.475 145 S N 5.676 121.355 115.700 -0.034 0.000 2.672 145 S HA 0.250 4.723 4.470 0.004 0.000 0.276 145 S C 0.761 175.344 174.600 -0.029 0.000 1.207 145 S CA -0.802 57.380 58.200 -0.031 0.000 1.002 145 S CB 1.721 64.906 63.200 -0.024 0.000 0.998 145 S HN 0.603 nan 8.310 nan 0.000 0.542 146 L N 0.607 121.814 121.223 -0.027 0.000 2.127 146 L HA 0.002 4.345 4.340 0.004 0.000 0.211 146 L C 2.292 179.153 176.870 -0.016 0.000 1.089 146 L CA 2.120 56.947 54.840 -0.023 0.000 0.757 146 L CB -1.184 40.864 42.059 -0.019 0.000 0.899 146 L HN 0.940 nan 8.230 nan 0.000 0.434 147 E N -0.405 119.786 120.200 -0.015 0.000 2.152 147 E HA -0.164 4.188 4.350 0.004 0.000 0.192 147 E C 1.802 178.394 176.600 -0.014 0.000 0.983 147 E CA 1.140 57.533 56.400 -0.013 0.000 0.818 147 E CB -0.177 29.516 29.700 -0.013 0.000 0.758 147 E HN 0.541 nan 8.360 nan 0.000 0.467 148 D N -0.203 120.187 120.400 -0.017 0.000 2.144 148 D HA -0.139 4.503 4.640 0.004 0.000 0.200 148 D C 1.921 178.215 176.300 -0.010 0.000 0.978 148 D CA 0.653 54.643 54.000 -0.017 0.000 0.833 148 D CB -0.173 40.615 40.800 -0.021 0.000 0.961 148 D HN 0.210 nan 8.370 nan 0.000 0.470 149 L N 1.672 122.889 121.223 -0.010 0.000 2.017 149 L HA -0.163 4.179 4.340 0.004 0.000 0.208 149 L C 1.944 178.814 176.870 0.001 0.000 1.073 149 L CA 1.817 56.656 54.840 -0.002 0.000 0.745 149 L CB -0.434 41.620 42.059 -0.008 0.000 0.894 149 L HN -0.168 nan 8.230 nan 0.000 0.432 150 K N -0.515 119.882 120.400 -0.005 0.000 2.032 150 K HA -0.178 4.145 4.320 0.004 0.000 0.209 150 K C 2.104 178.702 176.600 -0.004 0.000 1.048 150 K CA 1.949 58.232 56.287 -0.006 0.000 0.927 150 K CB -0.489 32.006 32.500 -0.008 0.000 0.712 150 K HN 0.367 nan 8.250 nan 0.000 0.441 151 L N 0.722 121.942 121.223 -0.005 0.000 2.042 151 L HA -0.197 4.146 4.340 0.004 0.000 0.210 151 L C 2.466 179.337 176.870 0.002 0.000 1.076 151 L CA 1.332 56.169 54.840 -0.006 0.000 0.749 151 L CB -0.939 41.114 42.059 -0.011 0.000 0.893 151 L HN 0.270 nan 8.230 nan 0.000 0.432 152 T N -0.921 113.638 114.554 0.008 0.000 2.701 152 T HA -0.174 4.179 4.350 0.004 0.000 0.263 152 T C 1.962 176.680 174.700 0.030 0.000 1.040 152 T CA 2.027 64.141 62.100 0.024 0.000 1.147 152 T CB -0.494 68.396 68.868 0.036 0.000 0.865 152 T HN 0.561 nan 8.240 nan 0.000 0.426 153 T N 0.942 115.509 114.554 0.022 0.000 2.803 153 T HA -0.162 4.191 4.350 0.004 0.000 0.269 153 T C 1.580 176.283 174.700 0.006 0.000 1.052 153 T CA 1.319 63.429 62.100 0.017 0.000 1.136 153 T CB -0.456 68.417 68.868 0.008 0.000 0.864 153 T HN 0.233 nan 8.240 nan 0.000 0.467 154 D N 1.345 121.745 120.400 0.001 0.000 2.149 154 D HA 0.058 4.700 4.640 0.004 0.000 0.201 154 D C 2.141 178.436 176.300 -0.008 0.000 0.972 154 D CA 0.771 54.766 54.000 -0.007 0.000 0.835 154 D CB -0.149 40.646 40.800 -0.009 0.000 0.966 154 D HN 0.392 nan 8.370 nan 0.000 0.476 155 L N 0.475 121.700 121.223 0.004 0.000 2.201 155 L HA -0.075 4.267 4.340 0.004 0.000 0.212 155 L C 2.492 179.367 176.870 0.007 0.000 1.105 155 L CA 0.307 55.153 54.840 0.009 0.000 0.775 155 L CB -0.196 41.878 42.059 0.026 0.000 0.913 155 L HN 0.013 nan 8.230 nan 0.000 0.440 156 L N -0.647 120.585 121.223 0.015 0.000 2.056 156 L HA -0.192 4.151 4.340 0.004 0.000 0.207 156 L C 2.427 179.258 176.870 -0.064 0.000 1.078 156 L CA 1.154 56.000 54.840 0.010 0.000 0.749 156 L CB -0.344 41.739 42.059 0.040 0.000 0.901 156 L HN 0.247 nan 8.230 nan 0.000 0.433 157 L N -0.568 120.626 121.223 -0.050 0.000 2.023 157 L HA -0.176 4.166 4.340 0.004 0.000 0.205 157 L C 2.602 179.422 176.870 -0.082 0.000 1.073 157 L CA 1.200 56.000 54.840 -0.067 0.000 0.745 157 L CB -0.539 41.494 42.059 -0.043 0.000 0.900 157 L HN 0.141 nan 8.230 nan 0.000 0.435 158 K N 0.202 120.566 120.400 -0.059 0.000 2.127 158 K HA -0.188 4.135 4.320 0.004 0.000 0.208 158 K C 1.950 178.501 176.600 -0.080 0.000 1.047 158 K CA 1.885 58.139 56.287 -0.055 0.000 0.927 158 K CB -0.176 32.305 32.500 -0.033 0.000 0.716 158 K HN 0.401 nan 8.250 nan 0.000 0.450 159 S N -0.631 114.999 115.700 -0.117 0.000 2.605 159 S HA 0.168 4.640 4.470 0.004 0.000 0.217 159 S C 0.593 174.992 174.600 -0.335 0.000 0.958 159 S CA 0.012 58.107 58.200 -0.176 0.000 0.919 159 S CB 0.476 63.592 63.200 -0.140 0.000 0.780 159 S HN 0.357 nan 8.310 nan 0.000 0.507 160 G N 0.897 109.531 108.800 -0.278 0.000 2.487 160 G HA2 0.165 4.128 3.960 0.004 0.000 0.243 160 G HA3 0.165 4.128 3.960 0.004 0.000 0.243 160 G C -0.095 174.485 174.900 -0.534 0.000 0.918 160 G CA -0.222 44.699 45.100 -0.298 0.000 1.260 160 G HN 1.292 nan 8.290 nan 0.000 0.408 161 A N 2.773 125.351 122.820 -0.402 0.000 2.350 161 A HA 0.832 5.155 4.320 0.004 0.000 0.324 161 A C 0.501 178.023 177.584 -0.103 0.000 1.118 161 A CA -0.742 51.095 52.037 -0.334 0.000 0.783 161 A CB 1.049 19.972 19.000 -0.128 0.000 1.236 161 A HN 0.656 nan 8.150 nan 0.000 0.457 162 K N 1.645 122.023 120.400 -0.036 0.000 2.436 162 K HA 0.061 4.384 4.320 0.004 0.000 0.275 162 K C 1.060 177.566 176.600 -0.158 0.000 0.999 162 K CA -0.020 56.195 56.287 -0.119 0.000 0.980 162 K CB 0.831 33.194 32.500 -0.229 0.000 0.919 162 K HN 0.717 nan 8.250 nan 0.000 0.484 163 I N 2.809 123.329 120.570 -0.084 0.000 2.264 163 I HA -0.347 3.826 4.170 0.004 0.000 0.248 163 I C 2.221 178.337 176.117 -0.003 0.000 1.111 163 I CA 1.841 63.126 61.300 -0.025 0.000 1.382 163 I CB -0.065 37.950 38.000 0.025 0.000 1.060 163 I HN 0.761 nan 8.210 nan 0.000 0.418 164 H N -0.452 118.647 119.070 0.049 0.000 2.502 164 H HA 0.021 4.580 4.556 0.005 0.000 0.283 164 H C 1.808 177.170 175.328 0.057 0.000 1.015 164 H CA 1.097 57.173 56.048 0.046 0.000 1.298 164 H CB -0.586 29.198 29.762 0.036 0.000 1.411 164 H HN 0.443 nan 8.280 nan 0.000 0.556 165 E N 0.481 120.478 120.200 -0.339 0.000 2.216 165 E HA -0.004 4.348 4.350 0.004 0.000 0.192 165 E C 1.800 178.414 176.600 0.023 0.000 0.988 165 E CA 0.860 57.198 56.400 -0.103 0.000 0.834 165 E CB 0.117 29.733 29.700 -0.138 0.000 0.772 165 E HN 0.561 nan 8.360 nan 0.000 0.479 166 I N 1.541 122.119 120.570 0.013 0.000 2.500 166 I HA -0.184 3.988 4.170 0.004 0.000 0.252 166 I C 1.634 177.792 176.117 0.068 0.000 1.142 166 I CA 0.530 61.860 61.300 0.049 0.000 1.451 166 I CB -0.134 37.882 38.000 0.026 0.000 1.093 166 I HN 0.047 nan 8.210 nan 0.000 0.430 167 N N 0.421 119.165 118.700 0.072 0.000 2.244 167 N HA -0.114 4.628 4.740 0.004 0.000 0.183 167 N C 1.810 177.386 175.510 0.110 0.000 1.016 167 N CA 1.404 54.504 53.050 0.084 0.000 0.866 167 N CB -0.600 37.941 38.487 0.090 0.000 0.980 167 N HN 0.223 nan 8.380 nan 0.000 0.430 168 T N 0.657 115.290 114.554 0.132 0.000 2.708 168 T HA -0.039 4.313 4.350 0.004 0.000 0.266 168 T C 2.108 176.946 174.700 0.231 0.000 1.037 168 T CA 0.912 63.118 62.100 0.177 0.000 1.146 168 T CB -0.267 68.678 68.868 0.127 0.000 0.865 168 T HN -0.033 nan 8.240 nan 0.000 0.435 169 V N 1.443 121.450 119.914 0.155 0.000 2.307 169 V HA -0.145 3.978 4.120 0.004 0.000 0.245 169 V C 2.611 178.814 176.094 0.182 0.000 1.045 169 V CA 1.587 63.989 62.300 0.169 0.000 1.024 169 V CB -0.547 31.361 31.823 0.142 0.000 0.651 169 V HN 0.372 nan 8.190 nan 0.000 0.449 170 R N 0.164 120.741 120.500 0.128 0.000 2.096 170 R HA -0.156 4.187 4.340 0.004 0.000 0.235 170 R C 2.375 178.722 176.300 0.078 0.000 1.127 170 R CA 1.377 57.533 56.100 0.093 0.000 0.968 170 R CB -0.348 29.990 30.300 0.064 0.000 0.861 170 R HN 0.495 nan 8.270 nan 0.000 0.440 171 K N -0.340 120.101 120.400 0.068 0.000 2.209 171 K HA -0.136 4.186 4.320 0.004 0.000 0.204 171 K C 1.198 177.712 176.600 -0.143 0.000 1.048 171 K CA 1.205 57.468 56.287 -0.039 0.000 0.940 171 K CB -0.077 32.374 32.500 -0.081 0.000 0.729 171 K HN 0.343 nan 8.250 nan 0.000 0.451 172 H N -0.177 118.902 119.070 0.015 0.000 2.524 172 H HA 0.129 4.687 4.556 0.004 0.000 0.280 172 H C 0.902 176.397 175.328 0.278 0.000 1.018 172 H CA 0.428 56.503 56.048 0.045 0.000 1.165 172 H CB 0.040 29.767 29.762 -0.058 0.000 1.411 172 H HN 0.235 nan 8.280 nan 0.000 0.569 173 I N -3.620 117.079 120.570 0.214 0.000 3.817 173 I HA 0.339 4.512 4.170 0.004 0.000 0.322 173 I C -0.044 176.060 176.117 -0.020 0.000 1.512 173 I CA -0.410 60.957 61.300 0.111 0.000 1.066 173 I CB 0.789 38.862 38.000 0.122 0.000 1.336 173 I HN -0.064 nan 8.210 nan 0.000 0.539 174 S N 1.070 116.767 115.700 -0.005 0.000 2.500 174 S HA 0.471 4.944 4.470 0.004 0.000 0.301 174 S C 0.504 175.084 174.600 -0.034 0.000 1.092 174 S CA -0.605 57.574 58.200 -0.035 0.000 1.030 174 S CB 2.002 65.192 63.200 -0.017 0.000 1.031 174 S HN 0.328 nan 8.310 nan 0.000 0.483 175 K N 2.371 122.740 120.400 -0.052 0.000 2.459 175 K HA 0.085 4.408 4.320 0.004 0.000 0.193 175 K C 1.260 177.849 176.600 -0.019 0.000 1.030 175 K CA 0.938 57.205 56.287 -0.033 0.000 1.026 175 K CB 0.113 32.582 32.500 -0.051 0.000 0.809 175 K HN 0.588 nan 8.250 nan 0.000 0.504 176 V N -2.903 117.002 119.914 -0.014 0.000 3.539 176 V HA 0.187 4.309 4.120 0.004 0.000 0.262 176 V C 0.493 176.629 176.094 0.071 0.000 1.381 176 V CA -0.330 61.999 62.300 0.048 0.000 1.060 176 V CB -0.008 31.866 31.823 0.085 0.000 0.842 176 V HN -0.059 nan 8.190 nan 0.000 0.445 177 K N 1.216 121.636 120.400 0.034 0.000 2.117 177 K HA 0.594 4.916 4.320 0.004 0.000 0.240 177 K C 1.007 177.588 176.600 -0.032 0.000 1.031 177 K CA 0.155 56.456 56.287 0.022 0.000 0.909 177 K CB 0.447 32.958 32.500 0.018 0.000 1.097 177 K HN 0.565 nan 8.250 nan 0.000 0.492 178 G N 0.099 108.873 108.800 -0.043 0.000 2.295 178 G HA2 -0.199 3.764 3.960 0.004 0.000 0.287 178 G HA3 -0.199 3.764 3.960 0.004 0.000 0.287 178 G C 0.739 175.595 174.900 -0.074 0.000 1.055 178 G CA 0.769 45.816 45.100 -0.089 0.000 0.922 178 G HN 1.053 nan 8.290 nan 0.000 0.503 179 G N -0.941 107.836 108.800 -0.038 0.000 2.189 179 G HA2 -0.367 3.596 3.960 0.004 0.000 0.267 179 G HA3 -0.367 3.596 3.960 0.004 0.000 0.267 179 G C 1.259 176.146 174.900 -0.022 0.000 0.975 179 G CA 1.475 46.556 45.100 -0.032 0.000 0.644 179 G HN 0.951 nan 8.290 nan 0.000 0.537 180 K N -0.715 119.674 120.400 -0.018 0.000 2.148 180 K HA 0.129 4.452 4.320 0.004 0.000 0.204 180 K C 2.441 179.052 176.600 0.018 0.000 1.050 180 K CA 1.287 57.571 56.287 -0.004 0.000 0.942 180 K CB -0.127 32.369 32.500 -0.005 0.000 0.724 180 K HN 0.374 nan 8.250 nan 0.000 0.446 181 L N 1.008 122.256 121.223 0.042 0.000 2.056 181 L HA -0.109 4.233 4.340 0.004 0.000 0.207 181 L C 2.190 179.077 176.870 0.027 0.000 1.078 181 L CA 1.673 56.554 54.840 0.067 0.000 0.749 181 L CB -0.568 41.562 42.059 0.119 0.000 0.901 181 L HN 0.099 nan 8.230 nan 0.000 0.433 182 A N -0.837 121.986 122.820 0.005 0.000 1.972 182 A HA -0.223 4.100 4.320 0.004 0.000 0.219 182 A C 2.264 179.837 177.584 -0.019 0.000 1.169 182 A CA 1.755 53.782 52.037 -0.017 0.000 0.635 182 A CB -0.529 18.450 19.000 -0.034 0.000 0.810 182 A HN 0.505 nan 8.150 nan 0.000 0.446 183 K N -0.904 119.488 120.400 -0.012 0.000 2.362 183 K HA 0.036 4.359 4.320 0.004 0.000 0.200 183 K C 1.466 178.062 176.600 -0.005 0.000 1.046 183 K CA 1.170 57.451 56.287 -0.011 0.000 0.952 183 K CB -0.183 32.314 32.500 -0.005 0.000 0.753 183 K HN 0.547 nan 8.250 nan 0.000 0.466 184 M N 0.490 120.090 119.600 -0.001 0.000 2.556 184 M HA 0.102 4.585 4.480 0.004 0.000 0.245 184 M C 0.209 176.503 176.300 -0.010 0.000 1.128 184 M CA 0.363 55.662 55.300 -0.001 0.000 1.069 184 M CB 0.286 32.890 32.600 0.007 0.000 1.469 184 M HN -0.037 nan 8.290 nan 0.000 0.494 185 I N 1.331 121.893 120.570 -0.013 0.000 2.379 185 I HA 0.003 4.176 4.170 0.004 0.000 0.290 185 I C 0.958 177.066 176.117 -0.015 0.000 1.063 185 I CA 0.075 61.365 61.300 -0.018 0.000 1.351 185 I CB 0.745 38.732 38.000 -0.023 0.000 1.410 185 I HN 0.201 nan 8.210 nan 0.000 0.505 186 K N 4.153 124.545 120.400 -0.013 0.000 2.243 186 K HA 0.067 4.390 4.320 0.004 0.000 0.201 186 K C 1.339 177.943 176.600 0.006 0.000 1.051 186 K CA 0.520 56.804 56.287 -0.004 0.000 0.970 186 K CB 0.185 32.682 32.500 -0.005 0.000 0.755 186 K HN 0.829 nan 8.250 nan 0.000 0.465 187 G N 0.394 109.200 108.800 0.010 0.000 3.365 187 G HA2 0.103 4.065 3.960 0.004 0.000 0.185 187 G HA3 0.103 4.065 3.960 0.004 0.000 0.185 187 G C -0.561 174.352 174.900 0.021 0.000 1.565 187 G CA -0.317 44.797 45.100 0.024 0.000 0.984 187 G HN -0.029 nan 8.290 nan 0.000 0.604 188 T N 0.387 114.953 114.554 0.020 0.000 2.767 188 T HA 0.565 4.918 4.350 0.004 0.000 0.284 188 T C 0.148 174.812 174.700 -0.059 0.000 0.973 188 T CA 0.003 62.115 62.100 0.020 0.000 0.996 188 T CB 1.231 70.131 68.868 0.054 0.000 0.927 188 T HN 0.639 nan 8.240 nan 0.000 0.456 189 G N 2.820 111.590 108.800 -0.050 0.000 2.335 189 G HA2 0.629 4.591 3.960 0.004 0.000 0.314 189 G HA3 0.629 4.591 3.960 0.004 0.000 0.314 189 G C -0.523 174.314 174.900 -0.104 0.000 1.129 189 G CA -0.564 44.480 45.100 -0.094 0.000 0.912 189 G HN 0.758 nan 8.290 nan 0.000 0.443 190 I N 3.095 123.514 120.570 -0.251 0.000 2.359 190 I HA 0.184 4.356 4.170 0.004 0.000 0.284 190 I C -0.401 175.720 176.117 0.006 0.000 1.018 190 I CA -0.747 60.426 61.300 -0.212 0.000 1.173 190 I CB 1.900 39.436 38.000 -0.774 0.000 1.326 190 I HN 0.037 nan 8.210 nan 0.000 0.462 191 V N 7.605 127.618 119.914 0.165 0.000 2.383 191 V HA 0.385 4.508 4.120 0.004 0.000 0.275 191 V C 0.120 176.370 176.094 0.260 0.000 1.036 191 V CA -0.466 61.926 62.300 0.155 0.000 0.889 191 V CB 1.484 33.345 31.823 0.064 0.000 0.985 191 V HN 0.475 nan 8.190 nan 0.000 0.459 192 L N 6.732 128.075 121.223 0.199 0.000 2.305 192 L HA 0.641 4.983 4.340 0.004 0.000 0.284 192 L C -0.587 176.343 176.870 0.099 0.000 1.013 192 L CA -0.270 54.675 54.840 0.175 0.000 0.819 192 L CB 1.456 43.593 42.059 0.130 0.000 1.227 192 L HN 0.485 nan 8.230 nan 0.000 0.417 193 I N 3.934 124.562 120.570 0.097 0.000 2.569 193 I HA 0.489 4.662 4.170 0.004 0.000 0.296 193 I C -0.439 175.706 176.117 0.047 0.000 1.028 193 I CA -0.583 60.749 61.300 0.055 0.000 1.082 193 I CB 2.788 40.816 38.000 0.046 0.000 1.264 193 I HN 0.441 nan 8.210 nan 0.000 0.429 194 I N 3.534 124.122 120.570 0.030 0.000 2.406 194 I HA 0.271 4.443 4.170 0.004 0.000 0.290 194 I C -0.154 175.978 176.117 0.025 0.000 0.999 194 I CA -0.323 60.994 61.300 0.029 0.000 1.124 194 I CB 2.002 40.016 38.000 0.024 0.000 1.289 194 I HN 0.486 nan 8.210 nan 0.000 0.441 195 S N 4.037 119.754 115.700 0.027 0.000 2.433 195 S HA 0.275 4.748 4.470 0.004 0.000 0.310 195 S C 0.003 174.617 174.600 0.023 0.000 1.097 195 S CA -0.721 57.494 58.200 0.024 0.000 1.103 195 S CB 0.632 63.847 63.200 0.024 0.000 0.992 195 S HN 0.686 nan 8.310 nan 0.000 0.469 196 D N 3.538 123.951 120.400 0.023 0.000 2.501 196 D HA 0.154 4.796 4.640 0.004 0.000 0.226 196 D C -0.235 176.079 176.300 0.023 0.000 1.198 196 D CA -0.153 53.861 54.000 0.023 0.000 0.830 196 D CB 0.058 40.874 40.800 0.027 0.000 1.014 196 D HN 0.251 nan 8.370 nan 0.000 0.496 197 V N 1.093 121.020 119.914 0.022 0.000 2.384 197 V HA 0.219 4.342 4.120 0.004 0.000 0.287 197 V C 0.489 176.595 176.094 0.019 0.000 1.020 197 V CA -1.112 61.201 62.300 0.022 0.000 0.850 197 V CB 1.933 33.771 31.823 0.025 0.000 0.987 197 V HN -0.031 nan 8.190 nan 0.000 0.436 198 V N 5.384 125.309 119.914 0.018 0.000 2.493 198 V HA 0.386 4.509 4.120 0.004 0.000 0.292 198 V C 1.468 177.573 176.094 0.018 0.000 1.016 198 V CA 1.818 64.127 62.300 0.016 0.000 1.097 198 V CB 0.056 31.890 31.823 0.017 0.000 0.947 198 V HN 1.298 nan 8.190 nan 0.000 0.479 199 G N 3.692 112.502 108.800 0.017 0.000 2.232 199 G HA2 -0.201 3.761 3.960 0.004 0.000 0.226 199 G HA3 -0.201 3.761 3.960 0.004 0.000 0.226 199 G C 0.118 175.027 174.900 0.014 0.000 0.996 199 G CA 0.004 45.113 45.100 0.015 0.000 0.626 199 G HN 0.828 nan 8.290 nan 0.000 0.509 200 D N -0.050 120.360 120.400 0.016 0.000 2.723 200 D HA -0.171 4.471 4.640 0.004 0.000 0.236 200 D C 0.175 176.484 176.300 0.014 0.000 1.138 200 D CA 1.524 55.534 54.000 0.017 0.000 0.676 200 D CB -1.554 39.257 40.800 0.018 0.000 1.069 200 D HN 0.806 nan 8.370 nan 0.000 0.430 201 N N 0.737 119.445 118.700 0.013 0.000 2.405 201 N HA 0.108 4.851 4.740 0.004 0.000 0.260 201 N C 1.384 176.901 175.510 0.011 0.000 1.152 201 N CA -0.164 52.892 53.050 0.010 0.000 0.948 201 N CB 0.351 38.844 38.487 0.011 0.000 1.111 201 N HN 0.222 nan 8.380 nan 0.000 0.485 202 L N 2.314 123.541 121.223 0.006 0.000 2.191 202 L HA -0.096 4.247 4.340 0.004 0.000 0.212 202 L C 1.782 178.655 176.870 0.005 0.000 1.103 202 L CA 0.958 55.801 54.840 0.005 0.000 0.769 202 L CB -0.279 41.778 42.059 -0.004 0.000 0.908 202 L HN 0.640 nan 8.230 nan 0.000 0.438 203 E N 0.354 120.557 120.200 0.005 0.000 2.209 203 E HA -0.217 4.136 4.350 0.004 0.000 0.196 203 E C 2.224 178.837 176.600 0.021 0.000 0.993 203 E CA 1.156 57.561 56.400 0.008 0.000 0.819 203 E CB -0.035 29.669 29.700 0.008 0.000 0.745 203 E HN 0.546 nan 8.360 nan 0.000 0.477 204 A N 0.878 123.713 122.820 0.026 0.000 1.943 204 A HA 0.053 4.376 4.320 0.004 0.000 0.213 204 A C 1.212 178.816 177.584 0.033 0.000 1.181 204 A CA -0.063 51.995 52.037 0.035 0.000 0.653 204 A CB -0.048 18.976 19.000 0.039 0.000 0.833 204 A HN 0.064 nan 8.150 nan 0.000 0.451 205 I N 0.508 121.094 120.570 0.026 0.000 2.671 205 I HA 0.119 4.291 4.170 0.004 0.000 0.285 205 I C 1.386 177.518 176.117 0.024 0.000 1.148 205 I CA 0.629 61.943 61.300 0.025 0.000 1.386 205 I CB 0.158 38.169 38.000 0.018 0.000 1.406 205 I HN 0.513 nan 8.210 nan 0.000 0.540 206 A N 4.340 127.180 122.820 0.034 0.000 2.829 206 A HA -0.292 4.030 4.320 0.004 0.000 0.267 206 A C 1.062 178.677 177.584 0.052 0.000 1.370 206 A CA 0.911 52.974 52.037 0.044 0.000 0.900 206 A CB -1.766 17.246 19.000 0.020 0.000 1.044 206 A HN 1.007 nan 8.150 nan 0.000 0.691 207 S N -3.301 112.424 115.700 0.043 0.000 3.695 207 S HA 0.068 4.541 4.470 0.004 0.000 0.310 207 S C 1.971 176.587 174.600 0.026 0.000 1.166 207 S CA 1.334 59.557 58.200 0.039 0.000 0.882 207 S CB -1.920 61.307 63.200 0.046 0.000 0.949 207 S HN 2.737 nan 8.310 nan 0.000 0.540 208 G N 1.679 110.491 108.800 0.019 0.000 2.369 208 G HA2 -0.240 3.723 3.960 0.004 0.000 0.286 208 G HA3 -0.240 3.723 3.960 0.004 0.000 0.286 208 G C -0.759 174.143 174.900 0.003 0.000 0.938 208 G CA 0.167 45.271 45.100 0.006 0.000 1.271 208 G HN 0.544 nan 8.290 nan 0.000 0.488 209 P HA -0.054 nan 4.420 nan 0.000 0.226 209 P C 1.352 178.656 177.300 0.007 0.000 1.153 209 P CA 1.876 64.994 63.100 0.031 0.000 0.777 209 P CB 0.215 31.957 31.700 0.071 0.000 0.794 210 T N -3.594 110.953 114.554 -0.011 0.000 3.145 210 T HA 0.323 4.675 4.350 0.004 0.000 0.281 210 T C 0.402 175.080 174.700 -0.037 0.000 1.003 210 T CA -0.353 61.732 62.100 -0.025 0.000 0.901 210 T CB -0.624 68.227 68.868 -0.028 0.000 1.112 210 T HN -0.051 nan 8.240 nan 0.000 0.535 211 V N -1.699 118.196 119.914 -0.032 0.000 2.960 211 V HA 0.659 4.782 4.120 0.004 0.000 0.315 211 V C -0.235 175.837 176.094 -0.037 0.000 1.087 211 V CA -1.723 60.554 62.300 -0.037 0.000 0.982 211 V CB 1.641 33.447 31.823 -0.029 0.000 1.039 211 V HN 0.144 nan 8.190 nan 0.000 0.437 212 K N 1.228 121.605 120.400 -0.039 0.000 2.440 212 K HA 0.249 4.571 4.320 0.004 0.000 0.270 212 K C -0.772 175.808 176.600 -0.033 0.000 0.980 212 K CA 0.324 56.588 56.287 -0.037 0.000 0.953 212 K CB 0.247 32.727 32.500 -0.034 0.000 0.925 212 K HN 0.974 nan 8.250 nan 0.000 0.497 213 D N 2.174 122.551 120.400 -0.038 0.000 2.402 213 D HA 0.158 4.801 4.640 0.004 0.000 0.252 213 D C -1.923 174.368 176.300 -0.016 0.000 1.294 213 D CA -2.214 51.767 54.000 -0.032 0.000 0.948 213 D CB 1.384 42.143 40.800 -0.069 0.000 1.202 213 D HN 0.114 nan 8.370 nan 0.000 0.561 214 P HA -0.064 nan 4.420 nan 0.000 0.223 214 P C 0.566 177.877 177.300 0.020 0.000 1.151 214 P CA 0.510 63.611 63.100 0.001 0.000 0.787 214 P CB -0.205 31.490 31.700 -0.009 0.000 0.788 215 T N -0.946 113.639 114.554 0.052 0.000 2.856 215 T HA 0.321 4.674 4.350 0.004 0.000 0.306 215 T C 0.519 175.277 174.700 0.095 0.000 1.062 215 T CA -0.108 62.035 62.100 0.072 0.000 1.083 215 T CB 0.266 69.209 68.868 0.124 0.000 0.984 215 T HN 0.207 nan 8.240 nan 0.000 0.542 216 T N -1.098 113.401 114.554 -0.092 0.000 2.858 216 T HA 0.548 4.901 4.350 0.004 0.000 0.285 216 T C 0.548 174.864 174.700 -0.640 0.000 1.052 216 T CA -0.962 61.027 62.100 -0.186 0.000 1.009 216 T CB 0.809 69.645 68.868 -0.053 0.000 1.241 216 T HN 0.341 nan 8.240 nan 0.000 0.542 217 F N 0.374 120.135 119.950 -0.315 0.000 2.171 217 F HA 0.101 4.631 4.527 0.005 0.000 0.300 217 F C 2.643 178.303 175.800 -0.234 0.000 1.090 217 F CA 1.506 59.329 58.000 -0.296 0.000 1.293 217 F CB -0.434 38.519 39.000 -0.080 0.000 1.013 217 F HN 0.815 nan 8.300 nan 0.000 0.486 218 E N 0.233 120.432 120.200 -0.001 0.000 2.077 218 E HA -0.208 4.145 4.350 0.004 0.000 0.193 218 E C 1.715 178.244 176.600 -0.118 0.000 0.989 218 E CA 1.522 57.884 56.400 -0.063 0.000 0.800 218 E CB -0.036 29.636 29.700 -0.046 0.000 0.746 218 E HN 0.258 nan 8.360 nan 0.000 0.452 219 D N 0.157 120.473 120.400 -0.139 0.000 2.117 219 D HA -0.145 4.497 4.640 0.004 0.000 0.197 219 D C 1.825 178.046 176.300 -0.132 0.000 0.987 219 D CA 1.294 55.218 54.000 -0.127 0.000 0.829 219 D CB -0.294 40.441 40.800 -0.108 0.000 0.961 219 D HN 0.299 nan 8.370 nan 0.000 0.460 220 A N 1.014 123.724 122.820 -0.184 0.000 1.902 220 A HA -0.212 4.111 4.320 0.004 0.000 0.217 220 A C 2.107 179.675 177.584 -0.027 0.000 1.181 220 A CA 1.751 53.736 52.037 -0.087 0.000 0.623 220 A CB -0.438 18.505 19.000 -0.096 0.000 0.818 220 A HN 0.160 nan 8.150 nan 0.000 0.443 221 K N -0.479 119.859 120.400 -0.103 0.000 2.025 221 K HA -0.136 4.187 4.320 0.004 0.000 0.207 221 K C 2.292 178.701 176.600 -0.319 0.000 1.049 221 K CA 1.269 57.373 56.287 -0.304 0.000 0.933 221 K CB -0.181 32.021 32.500 -0.497 0.000 0.714 221 K HN 0.422 nan 8.250 nan 0.000 0.438 222 R N 0.493 120.848 120.500 -0.241 0.000 2.096 222 R HA -0.144 4.199 4.340 0.004 0.000 0.240 222 R C 2.371 178.552 176.300 -0.198 0.000 1.139 222 R CA 1.967 57.939 56.100 -0.214 0.000 0.952 222 R CB -0.459 29.743 30.300 -0.162 0.000 0.854 222 R HN 0.274 nan 8.270 nan 0.000 0.436 223 I N 0.715 121.191 120.570 -0.157 0.000 2.179 223 I HA -0.305 3.868 4.170 0.004 0.000 0.242 223 I C 2.248 178.302 176.117 -0.105 0.000 1.088 223 I CA 1.354 62.549 61.300 -0.174 0.000 1.357 223 I CB -0.271 37.689 38.000 -0.066 0.000 1.051 223 I HN 0.169 nan 8.210 nan 0.000 0.409 224 L N 0.195 121.443 121.223 0.043 0.000 2.083 224 L HA -0.215 4.128 4.340 0.004 0.000 0.209 224 L C 2.475 179.450 176.870 0.175 0.000 1.083 224 L CA 1.486 56.448 54.840 0.203 0.000 0.752 224 L CB -0.559 41.767 42.059 0.446 0.000 0.899 224 L HN 0.301 nan 8.230 nan 0.000 0.433 225 E N -0.098 120.114 120.200 0.020 0.000 2.072 225 E HA -0.227 4.125 4.350 0.004 0.000 0.190 225 E C 2.093 178.670 176.600 -0.038 0.000 0.982 225 E CA 0.761 57.153 56.400 -0.013 0.000 0.803 225 E CB -0.146 29.436 29.700 -0.197 0.000 0.755 225 E HN 0.221 nan 8.360 nan 0.000 0.453 226 L N 0.313 121.441 121.223 -0.158 0.000 2.129 226 L HA -0.211 4.131 4.340 0.004 0.000 0.212 226 L C 1.240 178.018 176.870 -0.153 0.000 1.087 226 L CA 1.769 56.462 54.840 -0.245 0.000 0.757 226 L CB -0.279 41.493 42.059 -0.478 0.000 0.896 226 L HN 0.186 nan 8.230 nan 0.000 0.434 227 Y N -0.605 119.713 120.300 0.029 0.000 2.625 227 Y HA 0.139 4.691 4.550 0.004 0.000 0.285 227 Y C 0.397 176.326 175.900 0.048 0.000 1.168 227 Y CA -0.743 57.376 58.100 0.032 0.000 1.250 227 Y CB 0.021 38.497 38.460 0.028 0.000 1.130 227 Y HN 0.140 nan 8.280 nan 0.000 0.526 228 D N 1.846 122.355 120.400 0.182 0.000 2.702 228 D HA -0.226 4.417 4.640 0.004 0.000 0.233 228 D C 0.661 177.055 176.300 0.156 0.000 1.164 228 D CA 1.305 55.395 54.000 0.150 0.000 0.638 228 D CB -1.136 39.731 40.800 0.112 0.000 1.041 228 D HN 0.673 nan 8.370 nan 0.000 0.422 229 I N -4.824 115.863 120.570 0.195 0.000 4.240 229 I HA 0.146 4.319 4.170 0.004 0.000 0.331 229 I C 2.031 178.254 176.117 0.176 0.000 1.381 229 I CA -0.901 60.492 61.300 0.155 0.000 1.136 229 I CB -0.078 38.008 38.000 0.143 0.000 1.137 229 I HN 0.098 nan 8.210 nan 0.000 0.411 230 W N 3.540 124.863 121.300 0.039 0.000 2.342 230 W HA -0.154 4.509 4.660 0.004 0.000 0.297 230 W C 1.479 178.012 176.519 0.023 0.000 1.213 230 W CA 1.610 58.972 57.345 0.028 0.000 1.251 230 W CB 0.192 29.661 29.460 0.015 0.000 1.136 230 W HN 0.213 nan 8.180 nan 0.000 0.526 231 E N 0.220 120.410 120.200 -0.017 0.000 2.385 231 E HA -0.063 4.290 4.350 0.004 0.000 0.194 231 E C 1.798 178.334 176.600 -0.106 0.000 1.013 231 E CA 0.696 57.016 56.400 -0.132 0.000 0.866 231 E CB -0.124 29.578 29.700 0.003 0.000 0.832 231 E HN 0.444 nan 8.360 nan 0.000 0.500 232 K N 0.842 121.214 120.400 -0.046 0.000 2.243 232 K HA 0.032 4.354 4.320 0.004 0.000 0.201 232 K C 1.253 177.819 176.600 -0.057 0.000 1.051 232 K CA 0.213 56.480 56.287 -0.033 0.000 0.970 232 K CB 0.238 32.743 32.500 0.008 0.000 0.755 232 K HN 0.001 nan 8.250 nan 0.000 0.465 233 V N 1.132 120.997 119.914 -0.083 0.000 3.051 233 V HA 0.145 4.268 4.120 0.004 0.000 0.306 233 V C -2.222 173.798 176.094 -0.125 0.000 1.083 233 V CA -2.069 60.180 62.300 -0.085 0.000 1.104 233 V CB 0.086 31.860 31.823 -0.081 0.000 1.027 233 V HN 0.020 nan 8.190 nan 0.000 0.483 234 P HA 0.025 nan 4.420 nan 0.000 0.269 234 P C 0.601 177.825 177.300 -0.126 0.000 1.217 234 P CA 0.126 63.174 63.100 -0.088 0.000 0.783 234 P CB 0.743 32.410 31.700 -0.055 0.000 0.898 235 E N 1.175 121.308 120.200 -0.112 0.000 2.118 235 E HA -0.188 4.164 4.350 0.004 0.000 0.195 235 E C 1.888 178.430 176.600 -0.096 0.000 0.992 235 E CA 1.825 58.151 56.400 -0.124 0.000 0.804 235 E CB -0.124 29.525 29.700 -0.085 0.000 0.741 235 E HN 0.559 nan 8.360 nan 0.000 0.458 236 S N -0.369 115.295 115.700 -0.058 0.000 2.400 236 S HA -0.136 4.337 4.470 0.004 0.000 0.232 236 S C 2.042 176.645 174.600 0.005 0.000 1.025 236 S CA 1.262 59.449 58.200 -0.022 0.000 0.993 236 S CB -0.405 62.784 63.200 -0.019 0.000 0.808 236 S HN 0.124 nan 8.310 nan 0.000 0.478 237 V N 2.035 121.934 119.914 -0.025 0.000 2.323 237 V HA -0.049 4.073 4.120 0.004 0.000 0.244 237 V C 2.979 179.069 176.094 -0.007 0.000 1.041 237 V CA 1.804 64.115 62.300 0.019 0.000 1.025 237 V CB -0.714 31.106 31.823 -0.006 0.000 0.656 237 V HN 0.442 nan 8.190 nan 0.000 0.451 238 R N -0.571 119.801 120.500 -0.212 0.000 2.081 238 R HA -0.160 4.182 4.340 0.004 0.000 0.235 238 R C 2.250 178.521 176.300 -0.049 0.000 1.131 238 R CA 1.550 57.431 56.100 -0.366 0.000 0.960 238 R CB -0.540 29.338 30.300 -0.702 0.000 0.856 238 R HN 0.366 nan 8.270 nan 0.000 0.436 239 L N 0.109 121.309 121.223 -0.038 0.000 2.017 239 L HA -0.195 4.148 4.340 0.004 0.000 0.208 239 L C 2.243 179.131 176.870 0.030 0.000 1.073 239 L CA 2.064 56.907 54.840 0.005 0.000 0.745 239 L CB -0.677 41.383 42.059 0.001 0.000 0.894 239 L HN 0.171 nan 8.230 nan 0.000 0.432 240 H N -0.753 118.314 119.070 -0.005 0.000 2.387 240 H HA -0.107 4.452 4.556 0.004 0.000 0.299 240 H C 2.089 177.396 175.328 -0.036 0.000 1.090 240 H CA 2.288 58.336 56.048 -0.001 0.000 1.332 240 H CB -0.152 29.642 29.762 0.053 0.000 1.386 240 H HN 0.442 nan 8.280 nan 0.000 0.516 241 I N 0.155 120.716 120.570 -0.015 0.000 2.315 241 I HA -0.172 4.001 4.170 0.004 0.000 0.248 241 I C 2.179 178.206 176.117 -0.151 0.000 1.117 241 I CA 1.003 62.294 61.300 -0.017 0.000 1.404 241 I CB -0.157 38.054 38.000 0.351 0.000 1.071 241 I HN 0.300 nan 8.210 nan 0.000 0.419 242 E N 0.964 121.158 120.200 -0.010 0.000 2.110 242 E HA -0.179 4.174 4.350 0.004 0.000 0.193 242 E C 2.275 178.771 176.600 -0.172 0.000 0.988 242 E CA 1.044 57.428 56.400 -0.027 0.000 0.804 242 E CB -0.201 29.531 29.700 0.054 0.000 0.745 242 E HN 0.478 nan 8.360 nan 0.000 0.458 243 R N -0.173 120.184 120.500 -0.239 0.000 2.096 243 R HA -0.080 4.263 4.340 0.004 0.000 0.235 243 R C 2.451 178.477 176.300 -0.456 0.000 1.127 243 R CA 1.187 57.123 56.100 -0.274 0.000 0.968 243 R CB -0.502 29.659 30.300 -0.231 0.000 0.861 243 R HN 0.174 nan 8.270 nan 0.000 0.440 244 G N 1.147 109.415 108.800 -0.886 0.000 2.408 244 G HA2 -0.203 3.759 3.960 0.004 0.000 0.217 244 G HA3 -0.203 3.759 3.960 0.004 0.000 0.217 244 G C 1.455 175.921 174.900 -0.723 0.000 1.150 244 G CA 0.310 44.495 45.100 -1.524 0.000 0.776 244 G HN 0.129 nan 8.290 nan 0.000 0.542 245 L N -0.365 120.593 121.223 -0.441 0.000 2.141 245 L HA 0.015 4.358 4.340 0.004 0.000 0.209 245 L C 2.971 179.773 176.870 -0.113 0.000 1.094 245 L CA 0.742 55.489 54.840 -0.155 0.000 0.763 245 L CB -0.215 41.786 42.059 -0.097 0.000 0.908 245 L HN 0.152 nan 8.230 nan 0.000 0.437 246 R N -0.141 120.273 120.500 -0.144 0.000 2.299 246 R HA 0.057 4.400 4.340 0.004 0.000 0.197 246 R C 1.267 177.520 176.300 -0.078 0.000 0.971 246 R CA 0.630 56.676 56.100 -0.090 0.000 1.030 246 R CB 0.097 30.347 30.300 -0.083 0.000 0.932 246 R HN 0.469 nan 8.270 nan 0.000 0.477 247 G N 1.298 110.036 108.800 -0.104 0.000 2.136 247 G HA2 -0.289 3.674 3.960 0.004 0.000 0.242 247 G HA3 -0.289 3.674 3.960 0.004 0.000 0.242 247 G C 0.457 175.325 174.900 -0.053 0.000 0.989 247 G CA 0.375 45.444 45.100 -0.052 0.000 0.682 247 G HN 0.427 nan 8.290 nan 0.000 0.522 248 E N -0.879 119.263 120.200 -0.096 0.000 2.285 248 E HA 0.240 4.593 4.350 0.004 0.000 0.194 248 E C 1.277 177.848 176.600 -0.047 0.000 0.997 248 E CA 1.062 57.422 56.400 -0.067 0.000 0.845 248 E CB 0.345 29.999 29.700 -0.077 0.000 0.782 248 E HN 0.931 nan 8.360 nan 0.000 0.491 249 V N -1.289 118.577 119.914 -0.081 0.000 2.823 249 V HA 0.362 4.484 4.120 0.004 0.000 0.312 249 V C -0.454 175.710 176.094 0.116 0.000 1.072 249 V CA -1.242 61.066 62.300 0.013 0.000 0.937 249 V CB 2.064 33.889 31.823 0.005 0.000 1.013 249 V HN -0.096 nan 8.190 nan 0.000 0.430 250 E N 1.454 121.754 120.200 0.167 0.000 2.398 250 E HA 0.217 4.569 4.350 0.004 0.000 0.263 250 E C -0.319 176.465 176.600 0.307 0.000 1.046 250 E CA -0.090 56.423 56.400 0.188 0.000 0.908 250 E CB 0.993 30.762 29.700 0.114 0.000 0.963 250 E HN 0.835 nan 8.360 nan 0.000 0.431 251 E N 1.242 121.587 120.200 0.240 0.000 2.369 251 E HA 0.050 4.403 4.350 0.004 0.000 0.255 251 E C -0.609 175.963 176.600 -0.047 0.000 1.172 251 E CA -0.359 56.114 56.400 0.121 0.000 0.932 251 E CB 0.584 30.350 29.700 0.110 0.000 1.040 251 E HN 0.462 nan 8.360 nan 0.000 0.454 252 T N 0.396 114.814 114.554 -0.226 0.000 2.813 252 T HA 0.178 4.531 4.350 0.004 0.000 0.297 252 T C 0.398 175.035 174.700 -0.104 0.000 1.036 252 T CA -0.828 61.137 62.100 -0.224 0.000 1.044 252 T CB 0.340 68.969 68.868 -0.398 0.000 0.993 252 T HN 0.445 nan 8.240 nan 0.000 0.535 253 L N 1.769 122.945 121.223 -0.078 0.000 2.601 253 L HA 0.133 4.476 4.340 0.004 0.000 0.277 253 L C 1.058 177.903 176.870 -0.041 0.000 1.219 253 L CA 0.690 55.502 54.840 -0.047 0.000 0.915 253 L CB -0.044 41.988 42.059 -0.044 0.000 1.160 253 L HN 0.644 nan 8.230 nan 0.000 0.494 254 K N 3.011 123.395 120.400 -0.026 0.000 2.399 254 K HA 0.263 4.586 4.320 0.004 0.000 0.196 254 K C 0.036 176.625 176.600 -0.020 0.000 1.117 254 K CA 0.283 56.559 56.287 -0.019 0.000 0.965 254 K CB 0.575 33.071 32.500 -0.007 0.000 0.983 254 K HN 0.605 nan 8.250 nan 0.000 0.531 255 E N 1.103 121.290 120.200 -0.021 0.000 2.299 255 E HA 0.223 4.576 4.350 0.004 0.000 0.260 255 E C -0.689 175.891 176.600 -0.034 0.000 0.944 255 E CA -0.557 55.829 56.400 -0.024 0.000 0.815 255 E CB 1.263 30.952 29.700 -0.018 0.000 1.252 255 E HN -0.019 nan 8.360 nan 0.000 0.418 256 D N 1.110 121.488 120.400 -0.037 0.000 2.345 256 D HA 0.223 4.866 4.640 0.004 0.000 0.247 256 D C -0.234 176.031 176.300 -0.060 0.000 1.108 256 D CA 0.035 54.003 54.000 -0.052 0.000 0.894 256 D CB 0.983 41.753 40.800 -0.050 0.000 1.203 256 D HN 0.136 nan 8.370 nan 0.000 0.430 257 L N 3.893 125.065 121.223 -0.086 0.000 2.276 257 L HA 0.206 4.549 4.340 0.004 0.000 0.286 257 L C -1.505 175.278 176.870 -0.145 0.000 1.024 257 L CA -1.709 53.074 54.840 -0.095 0.000 0.826 257 L CB 1.722 43.724 42.059 -0.095 0.000 1.211 257 L HN 0.100 nan 8.230 nan 0.000 0.422 258 P HA -0.154 nan 4.420 nan 0.000 0.220 258 P C 0.853 178.062 177.300 -0.152 0.000 1.144 258 P CA 1.044 64.091 63.100 -0.088 0.000 0.800 258 P CB 0.074 31.765 31.700 -0.015 0.000 0.772 259 N N -1.278 117.336 118.700 -0.143 0.000 2.353 259 N HA 0.006 4.748 4.740 0.004 0.000 0.185 259 N C -0.239 175.137 175.510 -0.223 0.000 1.098 259 N CA 0.348 53.342 53.050 -0.094 0.000 0.872 259 N CB 0.116 38.593 38.487 -0.016 0.000 0.970 259 N HN -0.013 nan 8.380 nan 0.000 0.467 260 V N 2.404 122.089 119.914 -0.381 0.000 2.378 260 V HA 0.262 4.385 4.120 0.004 0.000 0.288 260 V C -0.789 175.018 176.094 -0.478 0.000 1.016 260 V CA -0.761 61.355 62.300 -0.306 0.000 0.840 260 V CB 1.234 32.961 31.823 -0.161 0.000 0.994 260 V HN 0.262 nan 8.190 nan 0.000 0.431 261 H N 3.765 122.807 119.070 -0.047 0.000 2.481 261 H HA 0.458 5.016 4.556 0.005 0.000 0.333 261 H C -0.738 174.403 175.328 -0.312 0.000 1.066 261 H CA -0.672 55.272 56.048 -0.173 0.000 1.209 261 H CB 1.847 31.590 29.762 -0.032 0.000 1.445 261 H HN 0.520 nan 8.280 nan 0.000 0.488 262 N N 3.136 121.638 118.700 -0.329 0.000 2.419 262 N HA 0.228 4.971 4.740 0.004 0.000 0.277 262 N C -0.938 174.297 175.510 -0.458 0.000 1.006 262 N CA -0.162 52.738 53.050 -0.250 0.000 0.923 262 N CB 1.316 39.724 38.487 -0.133 0.000 1.140 262 N HN 0.329 nan 8.380 nan 0.000 0.488 263 F N 1.370 121.358 119.950 0.063 0.000 2.518 263 F HA 0.336 4.865 4.527 0.004 0.000 0.323 263 F C 0.013 175.837 175.800 0.041 0.000 1.129 263 F CA -1.010 57.027 58.000 0.061 0.000 0.920 263 F CB 1.490 40.534 39.000 0.073 0.000 1.160 263 F HN 0.179 nan 8.300 nan 0.000 0.440 264 L N 5.848 127.186 121.223 0.191 0.000 2.255 264 L HA 0.469 4.812 4.340 0.004 0.000 0.289 264 L C 0.443 177.386 176.870 0.122 0.000 1.046 264 L CA -0.015 54.896 54.840 0.118 0.000 0.816 264 L CB 0.464 42.567 42.059 0.073 0.000 1.197 264 L HN 0.711 nan 8.230 nan 0.000 0.427 265 I N 2.129 122.758 120.570 0.098 0.000 4.018 265 I HA 0.665 4.837 4.170 0.004 0.000 0.337 265 I C 0.358 176.499 176.117 0.041 0.000 1.327 265 I CA 0.014 61.354 61.300 0.066 0.000 1.100 265 I CB 0.333 38.361 38.000 0.046 0.000 1.025 265 I HN 0.579 nan 8.210 nan 0.000 0.396 266 A N 1.047 123.892 122.820 0.042 0.000 2.465 266 A HA 0.788 5.111 4.320 0.004 0.000 0.292 266 A C -0.353 177.252 177.584 0.034 0.000 1.041 266 A CA 0.174 52.231 52.037 0.034 0.000 0.718 266 A CB 1.124 20.143 19.000 0.032 0.000 1.266 266 A HN 0.441 nan 8.150 nan 0.000 0.403 267 S N 1.070 116.789 115.700 0.031 0.000 2.636 267 S HA 0.365 4.837 4.470 0.004 0.000 0.266 267 S C 0.501 175.113 174.600 0.020 0.000 1.147 267 S CA -0.171 58.045 58.200 0.026 0.000 0.815 267 S CB 0.818 64.034 63.200 0.027 0.000 1.119 267 S HN 0.665 nan 8.310 nan 0.000 0.470 268 N N 1.003 119.711 118.700 0.012 0.000 2.120 268 N HA -0.155 4.588 4.740 0.004 0.000 0.188 268 N C 1.749 177.262 175.510 0.005 0.000 1.024 268 N CA 2.050 55.100 53.050 0.001 0.000 0.852 268 N CB -0.367 38.116 38.487 -0.007 0.000 1.003 268 N HN 0.627 nan 8.380 nan 0.000 0.424 269 S N 0.563 116.269 115.700 0.010 0.000 2.370 269 S HA -0.027 4.445 4.470 0.004 0.000 0.226 269 S C 2.170 176.777 174.600 0.012 0.000 1.033 269 S CA 0.740 58.945 58.200 0.009 0.000 1.011 269 S CB -0.247 62.961 63.200 0.013 0.000 0.852 269 S HN 0.352 nan 8.310 nan 0.000 0.457 270 I N 0.913 121.494 120.570 0.018 0.000 2.286 270 I HA -0.119 4.054 4.170 0.004 0.000 0.248 270 I C 2.502 178.632 176.117 0.021 0.000 1.115 270 I CA 1.056 62.368 61.300 0.021 0.000 1.392 270 I CB -0.295 37.721 38.000 0.027 0.000 1.065 270 I HN 0.292 nan 8.210 nan 0.000 0.418 271 S N -0.361 115.355 115.700 0.026 0.000 2.387 271 S HA -0.143 4.330 4.470 0.004 0.000 0.226 271 S C 2.107 176.728 174.600 0.035 0.000 1.026 271 S CA 0.996 59.220 58.200 0.040 0.000 0.972 271 S CB -0.253 62.979 63.200 0.053 0.000 0.814 271 S HN 0.493 nan 8.310 nan 0.000 0.477 272 C N 1.827 121.137 119.300 0.017 0.000 2.435 272 C HA -0.012 4.451 4.460 0.004 0.000 0.279 272 C C 2.507 177.492 174.990 -0.008 0.000 1.321 272 C CA 0.418 59.439 59.018 0.005 0.000 1.752 272 C CB -1.153 26.582 27.740 -0.010 0.000 1.959 272 C HN 0.633 nan 8.230 nan 0.000 0.500 273 E N 1.095 121.291 120.200 -0.006 0.000 2.107 273 E HA -0.100 4.253 4.350 0.004 0.000 0.191 273 E C 2.355 178.948 176.600 -0.012 0.000 0.982 273 E CA 1.166 57.557 56.400 -0.015 0.000 0.809 273 E CB -0.232 29.463 29.700 -0.007 0.000 0.756 273 E HN 0.661 nan 8.360 nan 0.000 0.459 274 A N 1.218 124.039 122.820 0.003 0.000 1.933 274 A HA -0.164 4.158 4.320 0.004 0.000 0.218 274 A C 2.149 179.734 177.584 0.001 0.000 1.175 274 A CA 1.001 53.042 52.037 0.006 0.000 0.628 274 A CB -0.501 18.512 19.000 0.020 0.000 0.814 274 A HN 0.129 nan 8.150 nan 0.000 0.444 275 I N -0.444 120.129 120.570 0.006 0.000 2.202 275 I HA -0.245 3.928 4.170 0.004 0.000 0.242 275 I C 2.982 179.075 176.117 -0.039 0.000 1.091 275 I CA 1.042 62.340 61.300 -0.003 0.000 1.368 275 I CB -0.356 37.655 38.000 0.019 0.000 1.058 275 I HN 0.348 nan 8.210 nan 0.000 0.410 276 A N 0.660 123.448 122.820 -0.053 0.000 1.933 276 A HA -0.246 4.076 4.320 0.004 0.000 0.218 276 A C 2.427 179.966 177.584 -0.075 0.000 1.175 276 A CA 1.733 53.716 52.037 -0.090 0.000 0.628 276 A CB -0.645 18.290 19.000 -0.108 0.000 0.814 276 A HN 0.355 nan 8.150 nan 0.000 0.444 277 R N -0.524 119.947 120.500 -0.049 0.000 2.066 277 R HA -0.183 4.160 4.340 0.004 0.000 0.232 277 R C 2.157 178.444 176.300 -0.022 0.000 1.131 277 R CA 1.841 57.920 56.100 -0.035 0.000 0.955 277 R CB -0.221 30.065 30.300 -0.023 0.000 0.851 277 R HN 0.479 nan 8.270 nan 0.000 0.432 278 E N 0.455 120.645 120.200 -0.017 0.000 2.106 278 E HA -0.087 4.266 4.350 0.004 0.000 0.192 278 E C 1.662 178.266 176.600 0.006 0.000 0.984 278 E CA 1.586 57.983 56.400 -0.005 0.000 0.806 278 E CB -0.215 29.481 29.700 -0.008 0.000 0.750 278 E HN 0.425 nan 8.360 nan 0.000 0.458 279 A N 0.488 123.296 122.820 -0.021 0.000 1.908 279 A HA -0.283 4.040 4.320 0.004 0.000 0.218 279 A C 2.170 179.813 177.584 0.098 0.000 1.181 279 A CA 1.961 53.992 52.037 -0.010 0.000 0.627 279 A CB -0.700 18.235 19.000 -0.108 0.000 0.818 279 A HN 0.397 nan 8.150 nan 0.000 0.445 280 Q N -0.795 119.018 119.800 0.023 0.000 2.124 280 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 280 Q C 2.290 178.310 176.000 0.034 0.000 0.977 280 Q CA 1.465 57.278 55.803 0.016 0.000 0.850 280 Q CB -0.181 28.533 28.738 -0.040 0.000 0.901 280 Q HN 0.621 nan 8.270 nan 0.000 0.429 281 R N 0.274 120.793 120.500 0.031 0.000 2.152 281 R HA -0.064 4.279 4.340 0.004 0.000 0.232 281 R C 1.784 178.115 176.300 0.051 0.000 1.117 281 R CA 0.832 56.948 56.100 0.028 0.000 0.981 281 R CB -0.156 30.155 30.300 0.019 0.000 0.870 281 R HN 0.258 nan 8.270 nan 0.000 0.451 282 L N -0.332 120.957 121.223 0.110 0.000 2.599 282 L HA 0.159 4.502 4.340 0.004 0.000 0.230 282 L C 1.044 177.976 176.870 0.103 0.000 1.141 282 L CA 0.409 55.344 54.840 0.158 0.000 0.877 282 L CB 0.218 42.445 42.059 0.280 0.000 1.009 282 L HN 0.453 nan 8.230 nan 0.000 0.447 283 G N -0.654 108.175 108.800 0.048 0.000 2.159 283 G HA2 -0.264 3.699 3.960 0.004 0.000 0.227 283 G HA3 -0.264 3.699 3.960 0.004 0.000 0.227 283 G C 0.024 174.814 174.900 -0.183 0.000 0.986 283 G CA -0.536 44.504 45.100 -0.099 0.000 0.651 283 G HN 0.184 nan 8.290 nan 0.000 0.523 284 F N 0.628 120.551 119.950 -0.044 0.000 2.440 284 F HA 0.689 5.219 4.527 0.005 0.000 0.328 284 F C 0.795 176.531 175.800 -0.107 0.000 1.070 284 F CA -1.008 56.959 58.000 -0.054 0.000 1.011 284 F CB 1.151 40.121 39.000 -0.050 0.000 1.226 284 F HN -0.294 nan 8.300 nan 0.000 0.491 285 K N 1.646 122.093 120.400 0.077 0.000 2.205 285 K HA 0.707 5.030 4.320 0.004 0.000 0.279 285 K C -0.685 175.733 176.600 -0.303 0.000 1.027 285 K CA -0.349 55.847 56.287 -0.151 0.000 0.932 285 K CB 1.524 33.983 32.500 -0.070 0.000 1.032 285 K HN 0.712 nan 8.250 nan 0.000 0.466 286 A N 3.253 125.709 122.820 -0.606 0.000 2.386 286 A HA 0.726 5.049 4.320 0.004 0.000 0.311 286 A C -1.664 175.373 177.584 -0.912 0.000 1.068 286 A CA -0.666 51.042 52.037 -0.549 0.000 0.743 286 A CB 0.826 19.656 19.000 -0.283 0.000 1.258 286 A HN 0.597 nan 8.150 nan 0.000 0.429 287 Y N 0.859 120.978 120.300 -0.302 0.000 2.421 287 Y HA 0.497 5.048 4.550 0.001 0.000 0.339 287 Y C -0.167 175.582 175.900 -0.252 0.000 0.996 287 Y CA -0.577 57.338 58.100 -0.309 0.000 1.046 287 Y CB 1.938 40.079 38.460 -0.531 0.000 1.226 287 Y HN 0.537 nan 8.280 nan 0.000 0.445 288 I N 4.721 125.264 120.570 -0.046 0.000 2.291 288 I HA 0.087 4.260 4.170 0.004 0.000 0.292 288 I C 0.688 176.743 176.117 -0.104 0.000 1.064 288 I CA -0.256 60.984 61.300 -0.099 0.000 1.269 288 I CB 0.964 38.929 38.000 -0.058 0.000 1.418 288 I HN 0.757 nan 8.210 nan 0.000 0.485 289 M N 3.051 122.489 119.600 -0.270 0.000 2.254 289 M HA 0.053 4.535 4.480 0.004 0.000 0.265 289 M C 0.915 177.167 176.300 -0.079 0.000 1.066 289 M CA 0.984 56.137 55.300 -0.244 0.000 1.123 289 M CB -0.889 31.294 32.600 -0.693 0.000 1.388 289 M HN 0.661 nan 8.290 nan 0.000 0.425 290 T N -0.833 113.685 114.554 -0.060 0.000 2.774 290 T HA 0.255 4.608 4.350 0.004 0.000 0.325 290 T C -0.240 174.479 174.700 0.032 0.000 1.753 290 T CA 0.009 62.124 62.100 0.025 0.000 1.024 290 T CB 1.098 70.020 68.868 0.090 0.000 1.628 290 T HN 0.249 nan 8.240 nan 0.000 0.497 291 T N -1.137 113.437 114.554 0.032 0.000 3.111 291 T HA 0.262 4.614 4.350 0.004 0.000 0.284 291 T C 0.845 175.563 174.700 0.030 0.000 0.983 291 T CA 0.588 62.704 62.100 0.026 0.000 0.900 291 T CB -0.154 68.722 68.868 0.014 0.000 1.132 291 T HN 0.830 nan 8.240 nan 0.000 0.531 292 T N 0.023 114.601 114.554 0.041 0.000 3.380 292 T HA 0.472 4.824 4.350 0.004 0.000 0.289 292 T C 0.021 174.749 174.700 0.047 0.000 1.012 292 T CA -0.617 61.505 62.100 0.036 0.000 0.944 292 T CB -0.205 68.681 68.868 0.029 0.000 1.172 292 T HN 0.252 nan 8.240 nan 0.000 0.502 293 L N 2.188 123.450 121.223 0.066 0.000 2.499 293 L HA 0.450 4.793 4.340 0.004 0.000 0.273 293 L C -0.200 176.698 176.870 0.048 0.000 1.195 293 L CA 1.028 55.913 54.840 0.075 0.000 0.882 293 L CB 0.067 42.189 42.059 0.106 0.000 1.133 293 L HN 0.365 nan 8.230 nan 0.000 0.483 294 E N 3.057 123.283 120.200 0.045 0.000 2.413 294 E HA 0.794 5.146 4.350 0.004 0.000 0.277 294 E C -0.499 176.127 176.600 0.043 0.000 0.958 294 E CA -0.553 55.868 56.400 0.036 0.000 0.779 294 E CB 1.917 31.634 29.700 0.029 0.000 1.278 294 E HN 0.941 nan 8.360 nan 0.000 0.456 295 G N 1.169 109.994 108.800 0.041 0.000 2.331 295 G HA2 -0.041 3.922 3.960 0.004 0.000 0.402 295 G HA3 -0.041 3.922 3.960 0.004 0.000 0.402 295 G C -1.308 173.621 174.900 0.049 0.000 1.275 295 G CA -1.026 44.105 45.100 0.053 0.000 1.003 295 G HN 0.458 nan 8.290 nan 0.000 0.500 296 E N 0.561 120.796 120.200 0.060 0.000 2.366 296 E HA 0.586 4.938 4.350 0.004 0.000 0.266 296 E C 1.416 178.033 176.600 0.029 0.000 1.015 296 E CA 1.141 57.566 56.400 0.043 0.000 0.906 296 E CB 1.032 30.760 29.700 0.048 0.000 0.979 296 E HN 1.263 nan 8.360 nan 0.000 0.443 297 A N 6.030 128.860 122.820 0.017 0.000 1.873 297 A HA -0.295 4.028 4.320 0.004 0.000 0.218 297 A C 1.983 179.552 177.584 -0.025 0.000 1.193 297 A CA 2.186 54.224 52.037 0.001 0.000 0.629 297 A CB -0.587 18.419 19.000 0.010 0.000 0.826 297 A HN 0.778 nan 8.150 nan 0.000 0.447 298 K N -0.556 119.835 120.400 -0.016 0.000 2.059 298 K HA -0.256 4.067 4.320 0.004 0.000 0.212 298 K C 1.410 177.917 176.600 -0.154 0.000 1.050 298 K CA 2.060 58.312 56.287 -0.058 0.000 0.927 298 K CB -0.391 32.091 32.500 -0.030 0.000 0.714 298 K HN 0.544 nan 8.250 nan 0.000 0.447 299 D N 0.064 120.362 120.400 -0.171 0.000 2.183 299 D HA -0.106 4.536 4.640 0.004 0.000 0.203 299 D C 1.849 177.880 176.300 -0.448 0.000 0.969 299 D CA 1.144 54.900 54.000 -0.406 0.000 0.842 299 D CB -0.013 40.675 40.800 -0.186 0.000 0.957 299 D HN 0.410 nan 8.370 nan 0.000 0.484 300 A N 1.277 124.040 122.820 -0.095 0.000 1.933 300 A HA -0.054 4.268 4.320 0.004 0.000 0.218 300 A C 2.392 179.898 177.584 -0.130 0.000 1.175 300 A CA 1.957 53.994 52.037 -0.000 0.000 0.628 300 A CB -0.993 18.002 19.000 -0.008 0.000 0.814 300 A HN 0.301 nan 8.150 nan 0.000 0.444 301 G N -0.353 108.350 108.800 -0.161 0.000 2.408 301 G HA2 -0.112 3.851 3.960 0.004 0.000 0.217 301 G HA3 -0.112 3.851 3.960 0.004 0.000 0.217 301 G C 1.529 176.313 174.900 -0.193 0.000 1.150 301 G CA 0.934 45.942 45.100 -0.154 0.000 0.776 301 G HN 0.431 nan 8.290 nan 0.000 0.542 302 L N -0.652 120.382 121.223 -0.316 0.000 2.093 302 L HA 0.041 4.383 4.340 0.004 0.000 0.208 302 L C 2.648 179.358 176.870 -0.268 0.000 1.085 302 L CA 0.621 55.251 54.840 -0.350 0.000 0.755 302 L CB -0.364 41.382 42.059 -0.522 0.000 0.904 302 L HN 0.109 nan 8.230 nan 0.000 0.435 303 F N -0.042 119.856 119.950 -0.087 0.000 2.163 303 F HA -0.124 4.406 4.527 0.004 0.000 0.297 303 F C 2.367 178.094 175.800 -0.121 0.000 1.094 303 F CA 0.871 58.818 58.000 -0.088 0.000 1.290 303 F CB -0.753 38.196 39.000 -0.084 0.000 1.017 303 F HN -0.087 nan 8.300 nan 0.000 0.483 304 I N -0.137 120.393 120.570 -0.066 0.000 2.315 304 I HA -0.195 3.978 4.170 0.004 0.000 0.248 304 I C 2.706 178.797 176.117 -0.043 0.000 1.117 304 I CA 1.441 62.615 61.300 -0.210 0.000 1.404 304 I CB -1.073 36.647 38.000 -0.466 0.000 1.071 304 I HN 0.197 nan 8.210 nan 0.000 0.419 305 G N -0.043 108.726 108.800 -0.051 0.000 2.422 305 G HA2 -0.210 3.753 3.960 0.004 0.000 0.218 305 G HA3 -0.210 3.753 3.960 0.004 0.000 0.218 305 G C 1.743 176.647 174.900 0.007 0.000 1.146 305 G CA 0.912 45.997 45.100 -0.025 0.000 0.769 305 G HN 0.370 nan 8.290 nan 0.000 0.547 306 S N 0.392 116.106 115.700 0.024 0.000 2.402 306 S HA 0.014 4.486 4.470 0.004 0.000 0.229 306 S C 2.216 176.853 174.600 0.062 0.000 1.021 306 S CA 0.640 58.868 58.200 0.046 0.000 0.974 306 S CB -0.131 63.122 63.200 0.088 0.000 0.800 306 S HN 0.393 nan 8.310 nan 0.000 0.484 307 I N 0.930 121.553 120.570 0.090 0.000 2.353 307 I HA -0.093 4.079 4.170 0.004 0.000 0.248 307 I C 2.107 178.292 176.117 0.115 0.000 1.119 307 I CA 0.723 62.090 61.300 0.112 0.000 1.417 307 I CB -0.371 37.746 38.000 0.195 0.000 1.078 307 I HN 0.133 nan 8.210 nan 0.000 0.421 308 V N 0.577 120.560 119.914 0.115 0.000 2.407 308 V HA -0.303 3.820 4.120 0.004 0.000 0.248 308 V C 2.436 178.576 176.094 0.076 0.000 1.055 308 V CA 1.784 64.150 62.300 0.110 0.000 1.049 308 V CB -0.665 31.213 31.823 0.092 0.000 0.662 308 V HN 0.476 nan 8.190 nan 0.000 0.455 309 Q N -0.532 119.298 119.800 0.050 0.000 2.050 309 Q HA -0.285 4.058 4.340 0.004 0.000 0.202 309 Q C 2.364 178.384 176.000 0.034 0.000 0.980 309 Q CA 1.999 57.821 55.803 0.032 0.000 0.840 309 Q CB -0.176 28.570 28.738 0.014 0.000 0.898 309 Q HN 0.603 nan 8.270 nan 0.000 0.424 310 E N 0.867 121.087 120.200 0.034 0.000 2.085 310 E HA -0.163 4.190 4.350 0.004 0.000 0.194 310 E C 1.709 178.326 176.600 0.029 0.000 0.994 310 E CA 1.093 57.506 56.400 0.021 0.000 0.801 310 E CB -0.166 29.538 29.700 0.007 0.000 0.743 310 E HN 0.318 nan 8.360 nan 0.000 0.453 311 I N 0.045 120.648 120.570 0.056 0.000 2.179 311 I HA -0.279 3.894 4.170 0.004 0.000 0.242 311 I C 2.303 178.467 176.117 0.077 0.000 1.088 311 I CA 1.194 62.544 61.300 0.083 0.000 1.357 311 I CB -0.381 37.707 38.000 0.146 0.000 1.051 311 I HN 0.180 nan 8.210 nan 0.000 0.409 312 A N -0.112 122.752 122.820 0.072 0.000 2.014 312 A HA -0.206 4.117 4.320 0.004 0.000 0.218 312 A C 2.165 179.776 177.584 0.044 0.000 1.163 312 A CA 1.741 53.816 52.037 0.062 0.000 0.652 312 A CB -0.349 18.687 19.000 0.059 0.000 0.808 312 A HN 0.401 nan 8.150 nan 0.000 0.449 313 E N -0.370 119.851 120.200 0.035 0.000 2.102 313 E HA 0.045 4.398 4.350 0.004 0.000 0.190 313 E C 1.721 178.333 176.600 0.020 0.000 0.971 313 E CA 0.982 57.396 56.400 0.024 0.000 0.821 313 E CB 0.056 29.765 29.700 0.017 0.000 0.777 313 E HN 0.527 nan 8.360 nan 0.000 0.460 314 R N -1.786 118.725 120.500 0.019 0.000 2.531 314 R HA 0.328 4.671 4.340 0.004 0.000 0.316 314 R C 0.555 176.864 176.300 0.014 0.000 0.955 314 R CA 0.416 56.523 56.100 0.011 0.000 1.120 314 R CB 1.299 31.599 30.300 -0.000 0.000 1.361 314 R HN 0.168 nan 8.270 nan 0.000 0.534 315 G N 2.733 111.551 108.800 0.029 0.000 2.198 315 G HA2 -0.345 3.618 3.960 0.004 0.000 0.260 315 G HA3 -0.345 3.618 3.960 0.004 0.000 0.260 315 G C -0.187 174.725 174.900 0.019 0.000 1.025 315 G CA 0.764 45.890 45.100 0.042 0.000 0.769 315 G HN 0.432 nan 8.290 nan 0.000 0.507 316 R N -1.660 118.831 120.500 -0.017 0.000 2.740 316 R HA 0.654 4.997 4.340 0.004 0.000 0.273 316 R C -2.229 173.987 176.300 -0.140 0.000 0.998 316 R CA -1.456 54.584 56.100 -0.099 0.000 0.900 316 R CB 1.798 32.042 30.300 -0.094 0.000 1.223 316 R HN -0.028 nan 8.270 nan 0.000 0.466 317 P HA -0.038 nan 4.420 nan 0.000 0.230 317 P C -0.644 176.180 177.300 -0.792 0.000 1.158 317 P CA 0.862 63.584 63.100 -0.629 0.000 0.769 317 P CB 0.139 31.294 31.700 -0.907 0.000 0.807 318 F N -0.695 119.220 119.950 -0.058 0.000 2.588 318 F HA 0.411 4.939 4.527 0.002 0.000 0.314 318 F C 0.658 176.479 175.800 0.035 0.000 1.069 318 F CA -1.407 56.573 58.000 -0.033 0.000 0.931 318 F CB 1.413 40.394 39.000 -0.031 0.000 1.260 318 F HN -0.403 nan 8.300 nan 0.000 0.465 319 E N 2.211 122.567 120.200 0.261 0.000 2.249 319 E HA 0.334 4.686 4.350 0.004 0.000 0.280 319 E C -2.457 174.253 176.600 0.184 0.000 1.016 319 E CA -1.847 54.654 56.400 0.170 0.000 0.830 319 E CB 1.272 31.045 29.700 0.122 0.000 1.081 319 E HN 0.183 nan 8.360 nan 0.000 0.395 320 P HA 0.132 nan 4.420 nan 0.000 0.272 320 P C -2.381 174.977 177.300 0.096 0.000 1.240 320 P CA -1.065 62.125 63.100 0.150 0.000 0.791 320 P CB -0.156 31.620 31.700 0.127 0.000 0.978 321 P HA 0.160 nan 4.420 nan 0.000 0.281 321 P C -1.059 176.418 177.300 0.296 0.000 1.252 321 P CA 0.194 63.376 63.100 0.136 0.000 0.778 321 P CB 0.893 32.486 31.700 -0.179 0.000 0.895 322 V N 4.047 124.198 119.914 0.396 0.000 3.049 322 V HA 0.475 4.598 4.120 0.004 0.000 0.309 322 V C -1.271 174.930 176.094 0.180 0.000 1.148 322 V CA -0.825 61.655 62.300 0.300 0.000 0.990 322 V CB 2.791 34.763 31.823 0.248 0.000 1.039 322 V HN 0.262 nan 8.190 nan 0.000 0.430 323 V N 6.119 126.053 119.914 0.033 0.000 2.487 323 V HA 0.609 4.732 4.120 0.004 0.000 0.298 323 V C -0.930 175.134 176.094 -0.050 0.000 1.028 323 V CA -0.555 61.695 62.300 -0.083 0.000 0.860 323 V CB 1.552 33.238 31.823 -0.228 0.000 0.991 323 V HN 0.685 nan 8.190 nan 0.000 0.427 324 L N 5.445 126.670 121.223 0.003 0.000 2.346 324 L HA 0.715 5.058 4.340 0.004 0.000 0.276 324 L C -0.330 176.478 176.870 -0.103 0.000 1.006 324 L CA -0.334 54.471 54.840 -0.058 0.000 0.817 324 L CB 2.114 44.201 42.059 0.047 0.000 1.272 324 L HN 0.402 nan 8.230 nan 0.000 0.421 325 V N 3.020 122.772 119.914 -0.271 0.000 2.487 325 V HA 0.521 4.644 4.120 0.004 0.000 0.298 325 V C -0.892 175.012 176.094 -0.317 0.000 1.028 325 V CA -0.557 61.649 62.300 -0.157 0.000 0.860 325 V CB 1.469 33.242 31.823 -0.083 0.000 0.991 325 V HN 0.422 nan 8.190 nan 0.000 0.427 326 F N 2.544 122.508 119.950 0.023 0.000 2.445 326 F HA 0.762 5.292 4.527 0.006 0.000 0.348 326 F C 0.753 176.541 175.800 -0.020 0.000 1.125 326 F CA -0.457 57.553 58.000 0.017 0.000 0.983 326 F CB 2.083 41.102 39.000 0.032 0.000 1.198 326 F HN 0.607 nan 8.300 nan 0.000 0.436 327 G N 0.659 109.532 108.800 0.121 0.000 2.454 327 G HA2 0.750 4.712 3.960 0.004 0.000 0.329 327 G HA3 0.750 4.712 3.960 0.004 0.000 0.329 327 G C -0.269 174.656 174.900 0.042 0.000 1.177 327 G CA -0.372 44.752 45.100 0.038 0.000 0.951 327 G HN 1.040 nan 8.290 nan 0.000 0.485 328 G N -0.428 108.374 108.800 0.004 0.000 2.439 328 G HA2 0.408 4.370 3.960 0.004 0.000 0.186 328 G HA3 0.408 4.370 3.960 0.004 0.000 0.186 328 G C -1.477 173.418 174.900 -0.009 0.000 1.260 328 G CA 0.050 45.156 45.100 0.010 0.000 1.020 328 G HN 0.975 nan 8.290 nan 0.000 0.470 329 E N 0.306 120.507 120.200 0.001 0.000 2.454 329 E HA 0.541 4.894 4.350 0.004 0.000 0.315 329 E C 0.053 176.655 176.600 0.004 0.000 0.907 329 E CA 0.173 56.569 56.400 -0.006 0.000 0.797 329 E CB 0.892 30.591 29.700 -0.002 0.000 1.396 329 E HN 0.916 nan 8.360 nan 0.000 0.389 330 T N 0.550 115.104 114.554 0.000 0.000 2.824 330 T HA 0.811 5.163 4.350 0.004 0.000 0.277 330 T C 0.311 175.014 174.700 0.004 0.000 0.975 330 T CA -0.178 61.927 62.100 0.008 0.000 0.966 330 T CB 1.433 70.305 68.868 0.006 0.000 1.054 330 T HN 0.446 nan 8.240 nan 0.000 0.533 331 T N -2.162 112.395 114.554 0.005 0.000 2.896 331 T HA 0.623 4.976 4.350 0.004 0.000 0.297 331 T C -0.992 173.701 174.700 -0.011 0.000 1.108 331 T CA -0.882 61.215 62.100 -0.005 0.000 1.004 331 T CB 1.368 70.233 68.868 -0.005 0.000 1.159 331 T HN 0.606 nan 8.240 nan 0.000 0.499 332 V N 1.940 121.831 119.914 -0.038 0.000 2.384 332 V HA 0.468 4.591 4.120 0.004 0.000 0.287 332 V C 0.233 176.246 176.094 -0.135 0.000 1.020 332 V CA -0.680 61.574 62.300 -0.076 0.000 0.850 332 V CB 1.545 33.303 31.823 -0.109 0.000 0.987 332 V HN 1.122 nan 8.190 nan 0.000 0.436 333 T N 6.978 121.466 114.554 -0.110 0.000 2.723 333 T HA 0.544 4.897 4.350 0.004 0.000 0.297 333 T C -0.074 174.507 174.700 -0.198 0.000 0.925 333 T CA 0.156 62.197 62.100 -0.097 0.000 1.030 333 T CB -0.025 68.835 68.868 -0.013 0.000 0.905 333 T HN 0.388 nan 8.240 nan 0.000 0.502 334 I N 3.220 123.666 120.570 -0.207 0.000 2.362 334 I HA 0.319 4.492 4.170 0.004 0.000 0.289 334 I C 0.269 176.357 176.117 -0.048 0.000 0.994 334 I CA -0.761 60.415 61.300 -0.207 0.000 1.158 334 I CB 1.681 39.541 38.000 -0.234 0.000 1.315 334 I HN 0.428 nan 8.210 nan 0.000 0.451 335 E N 5.570 125.783 120.200 0.023 0.000 2.561 335 E HA 0.599 4.952 4.350 0.004 0.000 0.225 335 E C -0.078 176.544 176.600 0.037 0.000 1.035 335 E CA -0.168 56.249 56.400 0.029 0.000 0.904 335 E CB 0.364 30.089 29.700 0.041 0.000 1.291 335 E HN 0.835 nan 8.360 nan 0.000 0.444 336 G N 2.252 111.066 108.800 0.023 0.000 2.288 336 G HA2 -0.132 3.831 3.960 0.004 0.000 0.227 336 G HA3 -0.132 3.831 3.960 0.004 0.000 0.227 336 G C 0.148 175.059 174.900 0.019 0.000 1.339 336 G CA -0.178 44.938 45.100 0.025 0.000 1.057 336 G HN 0.202 nan 8.290 nan 0.000 0.470 337 K N 0.080 120.495 120.400 0.025 0.000 2.067 337 K HA 0.407 4.729 4.320 0.004 0.000 0.203 337 K C 1.349 177.966 176.600 0.028 0.000 1.048 337 K CA 1.046 57.344 56.287 0.019 0.000 0.954 337 K CB -0.301 32.209 32.500 0.018 0.000 0.737 337 K HN 1.912 nan 8.250 nan 0.000 0.444 338 G N 0.317 109.152 108.800 0.059 0.000 2.829 338 G HA2 -0.164 3.799 3.960 0.004 0.000 0.628 338 G HA3 -0.164 3.799 3.960 0.004 0.000 0.628 338 G C 0.082 175.025 174.900 0.073 0.000 1.412 338 G CA -0.597 44.562 45.100 0.099 0.000 0.864 338 G HN 0.435 nan 8.290 nan 0.000 0.544 339 G N -0.696 108.162 108.800 0.097 0.000 2.782 339 G HA2 0.634 4.597 3.960 0.004 0.000 0.201 339 G HA3 0.634 4.597 3.960 0.004 0.000 0.201 339 G C -0.068 174.862 174.900 0.050 0.000 1.374 339 G CA 0.113 45.253 45.100 0.066 0.000 1.039 339 G HN 0.768 nan 8.290 nan 0.000 0.576 340 K N -0.332 120.096 120.400 0.046 0.000 2.201 340 K HA 0.566 4.889 4.320 0.004 0.000 0.278 340 K C 0.069 176.720 176.600 0.084 0.000 1.027 340 K CA 0.374 56.660 56.287 -0.001 0.000 0.909 340 K CB 0.944 33.394 32.500 -0.084 0.000 1.062 340 K HN 0.908 nan 8.250 nan 0.000 0.465 341 G N 1.092 109.925 108.800 0.055 0.000 2.345 341 G HA2 0.422 4.384 3.960 0.004 0.000 0.285 341 G HA3 0.422 4.384 3.960 0.004 0.000 0.285 341 G C -1.049 173.891 174.900 0.067 0.000 1.297 341 G CA -0.388 44.786 45.100 0.123 0.000 0.875 341 G HN 0.889 nan 8.290 nan 0.000 0.506 342 G N -1.576 107.265 108.800 0.069 0.000 2.550 342 G HA2 0.679 4.642 3.960 0.004 0.000 0.293 342 G HA3 0.679 4.642 3.960 0.004 0.000 0.293 342 G C -2.409 172.511 174.900 0.033 0.000 1.402 342 G CA 0.263 45.385 45.100 0.036 0.000 0.784 342 G HN 0.510 nan 8.290 nan 0.000 0.482 343 P HA -0.133 nan 4.420 nan 0.000 0.212 343 P C 1.658 178.965 177.300 0.012 0.000 1.178 343 P CA 1.428 64.535 63.100 0.011 0.000 0.915 343 P CB 0.184 31.884 31.700 0.000 0.000 0.788 344 N N -0.710 117.996 118.700 0.010 0.000 2.223 344 N HA -0.169 4.574 4.740 0.004 0.000 0.185 344 N C 1.802 177.323 175.510 0.019 0.000 1.016 344 N CA 1.188 54.245 53.050 0.012 0.000 0.863 344 N CB -0.503 37.997 38.487 0.022 0.000 0.983 344 N HN 0.376 nan 8.380 nan 0.000 0.429 345 Q N 0.672 120.487 119.800 0.024 0.000 2.119 345 Q HA -0.055 4.288 4.340 0.004 0.000 0.201 345 Q C 1.603 177.618 176.000 0.025 0.000 0.972 345 Q CA 0.925 56.741 55.803 0.022 0.000 0.847 345 Q CB 0.021 28.785 28.738 0.044 0.000 0.903 345 Q HN 0.465 nan 8.270 nan 0.000 0.433 346 E N 0.328 120.547 120.200 0.032 0.000 2.152 346 E HA -0.104 4.248 4.350 0.004 0.000 0.192 346 E C 1.932 178.532 176.600 0.000 0.000 0.983 346 E CA 0.454 56.871 56.400 0.029 0.000 0.818 346 E CB 0.082 29.816 29.700 0.057 0.000 0.758 346 E HN 0.369 nan 8.360 nan 0.000 0.467 347 I N 1.137 121.703 120.570 -0.008 0.000 2.142 347 I HA -0.286 3.887 4.170 0.004 0.000 0.240 347 I C 2.590 178.690 176.117 -0.029 0.000 1.078 347 I CA 1.062 62.343 61.300 -0.032 0.000 1.343 347 I CB -0.331 37.650 38.000 -0.033 0.000 1.046 347 I HN 0.073 nan 8.210 nan 0.000 0.405 348 A N 0.645 123.461 122.820 -0.007 0.000 1.865 348 A HA -0.243 4.079 4.320 0.004 0.000 0.217 348 A C 2.249 179.834 177.584 0.002 0.000 1.191 348 A CA 1.743 53.781 52.037 0.002 0.000 0.623 348 A CB -0.934 18.073 19.000 0.012 0.000 0.826 348 A HN 0.390 nan 8.150 nan 0.000 0.444 349 L N -0.341 120.885 121.223 0.005 0.000 2.093 349 L HA -0.074 4.269 4.340 0.004 0.000 0.208 349 L C 2.588 179.463 176.870 0.009 0.000 1.085 349 L CA 2.476 57.325 54.840 0.015 0.000 0.755 349 L CB -0.654 41.415 42.059 0.017 0.000 0.904 349 L HN 0.341 nan 8.230 nan 0.000 0.435 350 S N -0.962 114.728 115.700 -0.018 0.000 2.399 350 S HA -0.106 4.367 4.470 0.004 0.000 0.231 350 S C 2.027 176.587 174.600 -0.066 0.000 1.022 350 S CA 1.022 59.194 58.200 -0.048 0.000 0.983 350 S CB -0.329 62.824 63.200 -0.079 0.000 0.803 350 S HN 0.621 nan 8.310 nan 0.000 0.480 351 A N 0.734 123.520 122.820 -0.057 0.000 2.119 351 A HA 0.038 4.360 4.320 0.004 0.000 0.216 351 A C 2.232 179.789 177.584 -0.045 0.000 1.152 351 A CA 1.664 53.663 52.037 -0.063 0.000 0.708 351 A CB -1.253 17.716 19.000 -0.051 0.000 0.805 351 A HN 0.749 nan 8.150 nan 0.000 0.460 352 T N -1.150 113.400 114.554 -0.007 0.000 2.699 352 T HA -0.294 4.059 4.350 0.004 0.000 0.268 352 T C 1.980 176.648 174.700 -0.054 0.000 1.036 352 T CA 1.659 63.781 62.100 0.038 0.000 1.147 352 T CB -0.391 68.566 68.868 0.149 0.000 0.862 352 T HN 0.524 nan 8.240 nan 0.000 0.446 353 R N 1.192 121.553 120.500 -0.232 0.000 2.075 353 R HA 0.024 4.367 4.340 0.004 0.000 0.232 353 R C 2.607 178.685 176.300 -0.370 0.000 1.126 353 R CA 1.348 57.048 56.100 -0.667 0.000 0.963 353 R CB -0.158 29.711 30.300 -0.718 0.000 0.858 353 R HN 0.408 nan 8.270 nan 0.000 0.435 354 K N 0.321 120.595 120.400 -0.208 0.000 2.283 354 K HA -0.076 4.246 4.320 0.004 0.000 0.202 354 K C 1.698 178.251 176.600 -0.078 0.000 1.048 354 K CA 1.361 57.571 56.287 -0.129 0.000 0.948 354 K CB 0.026 32.471 32.500 -0.092 0.000 0.742 354 K HN 0.447 nan 8.250 nan 0.000 0.458 355 I N -2.737 117.798 120.570 -0.059 0.000 3.928 355 I HA 0.140 4.312 4.170 0.004 0.000 0.335 355 I C 0.403 176.521 176.117 0.002 0.000 1.325 355 I CA -0.500 60.793 61.300 -0.012 0.000 1.107 355 I CB 0.610 38.617 38.000 0.012 0.000 1.014 355 I HN -0.207 nan 8.210 nan 0.000 0.400 356 S N 2.171 117.858 115.700 -0.022 0.000 2.546 356 S HA -0.044 4.428 4.470 0.004 0.000 0.290 356 S C 0.742 175.362 174.600 0.034 0.000 1.290 356 S CA 0.718 58.936 58.200 0.031 0.000 1.069 356 S CB -0.189 63.022 63.200 0.018 0.000 0.846 356 S HN 0.672 nan 8.310 nan 0.000 0.495 357 D N 0.694 121.126 120.400 0.053 0.000 3.028 357 D HA -0.165 4.478 4.640 0.004 0.000 0.207 357 D C -0.301 176.021 176.300 0.038 0.000 1.100 357 D CA 1.111 55.137 54.000 0.044 0.000 0.995 357 D CB -1.358 39.466 40.800 0.039 0.000 1.108 357 D HN 0.487 nan 8.370 nan 0.000 0.421 358 L N 0.701 121.947 121.223 0.038 0.000 2.375 358 L HA 0.275 4.618 4.340 0.004 0.000 0.268 358 L C 1.099 177.999 176.870 0.050 0.000 1.058 358 L CA -0.623 54.242 54.840 0.042 0.000 0.803 358 L CB 0.865 42.949 42.059 0.041 0.000 1.212 358 L HN -0.275 nan 8.230 nan 0.000 0.451 359 E N 2.436 122.670 120.200 0.056 0.000 1.979 359 E HA 0.413 4.766 4.350 0.004 0.000 0.285 359 E C -0.521 176.126 176.600 0.078 0.000 1.188 359 E CA -0.084 56.355 56.400 0.065 0.000 1.214 359 E CB 0.557 30.297 29.700 0.067 0.000 1.210 359 E HN 0.579 nan 8.360 nan 0.000 0.477 360 A N 1.699 124.560 122.820 0.069 0.000 2.566 360 A HA 0.825 5.148 4.320 0.004 0.000 0.292 360 A C -1.347 176.273 177.584 0.059 0.000 1.112 360 A CA -0.730 51.351 52.037 0.073 0.000 0.707 360 A CB 1.603 20.648 19.000 0.074 0.000 1.302 360 A HN 0.346 nan 8.150 nan 0.000 0.409 361 L N 0.463 121.719 121.223 0.055 0.000 2.472 361 L HA 0.810 5.153 4.340 0.004 0.000 0.260 361 L C -1.923 174.976 176.870 0.048 0.000 0.963 361 L CA -0.608 54.258 54.840 0.043 0.000 0.829 361 L CB 1.750 43.827 42.059 0.029 0.000 1.348 361 L HN 0.681 nan 8.230 nan 0.000 0.408 362 I N 4.894 125.492 120.570 0.047 0.000 2.478 362 I HA 0.462 4.634 4.170 0.004 0.000 0.287 362 I C -1.239 174.915 176.117 0.062 0.000 1.042 362 I CA -0.790 60.546 61.300 0.059 0.000 1.067 362 I CB 2.180 40.206 38.000 0.043 0.000 1.233 362 I HN 0.339 nan 8.210 nan 0.000 0.431 363 V N 6.488 126.459 119.914 0.096 0.000 2.483 363 V HA 0.850 4.972 4.120 0.004 0.000 0.297 363 V C -0.612 175.615 176.094 0.222 0.000 1.027 363 V CA -0.120 62.255 62.300 0.125 0.000 0.855 363 V CB 1.623 33.501 31.823 0.091 0.000 0.995 363 V HN 0.782 nan 8.190 nan 0.000 0.424 364 A N 7.503 130.440 122.820 0.195 0.000 2.318 364 A HA 0.980 5.302 4.320 0.004 0.000 0.317 364 A C -0.945 176.786 177.584 0.245 0.000 1.159 364 A CA -0.505 51.630 52.037 0.163 0.000 0.799 364 A CB 0.859 19.891 19.000 0.053 0.000 1.194 364 A HN 1.557 nan 8.150 nan 0.000 0.479 365 F N 0.135 120.088 119.950 0.006 0.000 2.631 365 F HA 0.660 5.190 4.527 0.004 0.000 0.308 365 F C -1.038 174.767 175.800 0.009 0.000 1.097 365 F CA -1.078 56.920 58.000 -0.003 0.000 0.952 365 F CB 1.443 40.440 39.000 -0.005 0.000 1.307 365 F HN 0.379 nan 8.300 nan 0.000 0.450 366 D N 1.710 122.150 120.400 0.067 0.000 2.274 366 D HA 0.162 4.805 4.640 0.004 0.000 0.239 366 D C 1.121 177.487 176.300 0.110 0.000 1.104 366 D CA 0.107 54.104 54.000 -0.005 0.000 0.840 366 D CB 2.187 43.002 40.800 0.025 0.000 1.100 366 D HN 0.821 nan 8.370 nan 0.000 0.477 367 T N 0.269 114.853 114.554 0.050 0.000 3.098 367 T HA -0.192 4.160 4.350 0.004 0.000 0.266 367 T C 0.927 175.698 174.700 0.118 0.000 1.145 367 T CA 0.806 62.996 62.100 0.151 0.000 1.092 367 T CB -0.066 68.860 68.868 0.097 0.000 0.908 367 T HN 0.407 nan 8.240 nan 0.000 0.526 368 D N 0.459 120.909 120.400 0.084 0.000 2.340 368 D HA 0.254 4.897 4.640 0.004 0.000 0.220 368 D C 1.693 178.042 176.300 0.081 0.000 1.039 368 D CA 0.510 54.555 54.000 0.075 0.000 0.866 368 D CB -0.667 40.169 40.800 0.060 0.000 0.913 368 D HN 0.523 nan 8.370 nan 0.000 0.523 369 G N -0.335 108.524 108.800 0.098 0.000 2.217 369 G HA2 -0.232 3.731 3.960 0.004 0.000 0.246 369 G HA3 -0.232 3.731 3.960 0.004 0.000 0.246 369 G C 0.436 175.383 174.900 0.078 0.000 0.990 369 G CA 0.507 45.662 45.100 0.093 0.000 0.627 369 G HN 0.909 nan 8.290 nan 0.000 0.522 370 T N -2.069 112.525 114.554 0.066 0.000 2.907 370 T HA 0.622 4.975 4.350 0.004 0.000 0.292 370 T C -1.510 173.213 174.700 0.038 0.000 1.043 370 T CA 0.053 62.183 62.100 0.050 0.000 1.003 370 T CB 3.002 71.900 68.868 0.050 0.000 1.084 370 T HN 0.256 nan 8.240 nan 0.000 0.483 371 D N 0.088 120.504 120.400 0.026 0.000 2.575 371 D HA 0.571 5.213 4.640 0.004 0.000 0.250 371 D C 0.730 177.042 176.300 0.019 0.000 1.279 371 D CA 1.097 55.111 54.000 0.022 0.000 0.925 371 D CB 0.787 41.599 40.800 0.021 0.000 1.261 371 D HN 1.148 nan 8.370 nan 0.000 0.567 372 G N 4.139 112.946 108.800 0.011 0.000 2.697 372 G HA2 -0.181 3.782 3.960 0.004 0.000 0.240 372 G HA3 -0.181 3.782 3.960 0.004 0.000 0.240 372 G C -2.014 172.883 174.900 -0.005 0.000 1.346 372 G CA -0.351 44.750 45.100 0.001 0.000 0.887 372 G HN 0.520 nan 8.290 nan 0.000 0.569 373 P HA 0.274 nan 4.420 nan 0.000 0.220 373 P C 0.215 177.478 177.300 -0.062 0.000 1.778 373 P CA 1.046 64.127 63.100 -0.030 0.000 0.912 373 P CB -0.349 31.331 31.700 -0.035 0.000 1.861 374 T N -3.459 111.068 114.554 -0.045 0.000 2.838 374 T HA 0.335 4.687 4.350 0.004 0.000 0.292 374 T C 0.243 174.963 174.700 0.034 0.000 1.113 374 T CA -0.556 61.502 62.100 -0.070 0.000 1.008 374 T CB 1.575 70.371 68.868 -0.121 0.000 1.259 374 T HN -0.222 nan 8.240 nan 0.000 0.520 375 D N 0.362 120.838 120.400 0.128 0.000 2.339 375 D HA 0.317 4.959 4.640 0.004 0.000 0.217 375 D C 0.877 177.296 176.300 0.198 0.000 1.050 375 D CA 0.109 54.245 54.000 0.226 0.000 0.856 375 D CB 0.348 41.348 40.800 0.333 0.000 0.922 375 D HN 0.789 nan 8.370 nan 0.000 0.518 376 A N 0.402 123.189 122.820 -0.055 0.000 2.316 376 A HA 0.564 4.887 4.320 0.004 0.000 0.284 376 A C 1.137 178.612 177.584 -0.182 0.000 1.115 376 A CA -0.006 51.707 52.037 -0.540 0.000 0.812 376 A CB 1.133 19.744 19.000 -0.648 0.000 1.064 376 A HN 0.093 nan 8.150 nan 0.000 0.489 377 A N 1.013 123.738 122.820 -0.157 0.000 2.147 377 A HA 0.540 4.863 4.320 0.004 0.000 0.211 377 A C 1.135 178.742 177.584 0.039 0.000 1.160 377 A CA 1.432 53.472 52.037 0.006 0.000 0.781 377 A CB -0.378 18.669 19.000 0.078 0.000 0.842 377 A HN 2.294 nan 8.150 nan 0.000 0.475 378 G N -2.624 106.155 108.800 -0.034 0.000 2.360 378 G HA2 0.501 4.463 3.960 0.004 0.000 0.276 378 G HA3 0.501 4.463 3.960 0.004 0.000 0.276 378 G C -0.369 174.509 174.900 -0.037 0.000 1.256 378 G CA 0.039 45.147 45.100 0.014 0.000 0.890 378 G HN 0.988 nan 8.290 nan 0.000 0.486 379 G N -1.007 107.798 108.800 0.008 0.000 2.533 379 G HA2 0.740 4.703 3.960 0.004 0.000 0.304 379 G HA3 0.740 4.703 3.960 0.004 0.000 0.304 379 G C -1.490 173.419 174.900 0.015 0.000 1.263 379 G CA -0.528 44.563 45.100 -0.014 0.000 0.964 379 G HN 1.282 nan 8.290 nan 0.000 0.479 380 I N 1.028 121.598 120.570 0.000 0.000 2.548 380 I HA 0.605 4.777 4.170 0.004 0.000 0.287 380 I C -0.885 175.238 176.117 0.011 0.000 1.103 380 I CA -0.917 60.391 61.300 0.012 0.000 1.049 380 I CB 1.755 39.755 38.000 -0.001 0.000 1.232 380 I HN 0.533 nan 8.210 nan 0.000 0.429 381 V N 3.091 123.017 119.914 0.021 0.000 3.078 381 V HA 0.819 4.941 4.120 0.004 0.000 0.311 381 V C -1.243 174.870 176.094 0.031 0.000 1.138 381 V CA -0.400 61.915 62.300 0.025 0.000 1.007 381 V CB 1.909 33.750 31.823 0.029 0.000 1.045 381 V HN 0.835 nan 8.190 nan 0.000 0.432 382 D N 0.899 121.321 120.400 0.036 0.000 2.781 382 D HA 0.552 5.194 4.640 0.004 0.000 0.295 382 D C 1.065 177.394 176.300 0.048 0.000 1.143 382 D CA 0.062 54.087 54.000 0.040 0.000 1.076 382 D CB 0.925 41.747 40.800 0.037 0.000 1.444 382 D HN 0.772 nan 8.370 nan 0.000 0.567 383 G N -1.629 107.200 108.800 0.049 0.000 2.625 383 G HA2 -0.083 3.879 3.960 0.004 0.000 0.214 383 G HA3 -0.083 3.879 3.960 0.004 0.000 0.214 383 G C 1.102 176.040 174.900 0.062 0.000 1.132 383 G CA 1.377 46.509 45.100 0.053 0.000 0.782 383 G HN 0.666 nan 8.290 nan 0.000 0.538 384 T N -3.672 110.915 114.554 0.055 0.000 3.022 384 T HA 0.051 4.404 4.350 0.004 0.000 0.250 384 T C 2.191 176.924 174.700 0.055 0.000 1.060 384 T CA 1.174 63.304 62.100 0.052 0.000 1.013 384 T CB -0.074 68.815 68.868 0.034 0.000 0.982 384 T HN 0.020 nan 8.240 nan 0.000 0.508 385 T N 1.208 115.800 114.554 0.063 0.000 2.684 385 T HA -0.100 4.253 4.350 0.004 0.000 0.267 385 T C 1.346 176.091 174.700 0.074 0.000 1.036 385 T CA 1.638 63.773 62.100 0.057 0.000 1.148 385 T CB -0.674 68.228 68.868 0.058 0.000 0.863 385 T HN 0.461 nan 8.240 nan 0.000 0.436 386 Y N 2.207 122.504 120.300 -0.004 0.000 2.081 386 Y HA -0.197 4.355 4.550 0.005 0.000 0.280 386 Y C 2.283 178.180 175.900 -0.005 0.000 1.163 386 Y CA 1.430 59.527 58.100 -0.006 0.000 1.135 386 Y CB -0.275 38.181 38.460 -0.006 0.000 0.970 386 Y HN 0.093 nan 8.280 nan 0.000 0.498 387 K N -0.113 120.277 120.400 -0.018 0.000 2.147 387 K HA -0.168 4.155 4.320 0.004 0.000 0.205 387 K C 2.045 178.579 176.600 -0.109 0.000 1.049 387 K CA 1.544 57.775 56.287 -0.093 0.000 0.936 387 K CB -0.122 32.384 32.500 0.010 0.000 0.722 387 K HN 0.334 nan 8.250 nan 0.000 0.446 388 K N 0.719 121.078 120.400 -0.068 0.000 2.097 388 K HA -0.059 4.264 4.320 0.004 0.000 0.205 388 K C 2.046 178.592 176.600 -0.090 0.000 1.050 388 K CA 0.890 57.142 56.287 -0.058 0.000 0.938 388 K CB -0.027 32.456 32.500 -0.028 0.000 0.718 388 K HN 0.070 nan 8.250 nan 0.000 0.442 389 L N 0.613 121.758 121.223 -0.130 0.000 2.056 389 L HA -0.147 4.195 4.340 0.004 0.000 0.207 389 L C 2.417 179.172 176.870 -0.192 0.000 1.078 389 L CA 0.951 55.703 54.840 -0.147 0.000 0.749 389 L CB -0.272 41.692 42.059 -0.159 0.000 0.901 389 L HN 0.079 nan 8.230 nan 0.000 0.433 390 R N -0.061 120.260 120.500 -0.299 0.000 2.115 390 R HA -0.094 4.248 4.340 0.004 0.000 0.230 390 R C 2.011 178.226 176.300 -0.142 0.000 1.111 390 R CA 0.781 56.724 56.100 -0.261 0.000 0.976 390 R CB -0.546 29.542 30.300 -0.353 0.000 0.870 390 R HN 0.340 nan 8.270 nan 0.000 0.445 391 E N 0.880 121.011 120.200 -0.116 0.000 2.268 391 E HA -0.097 4.256 4.350 0.004 0.000 0.195 391 E C 0.916 177.482 176.600 -0.057 0.000 0.995 391 E CA 0.837 57.195 56.400 -0.070 0.000 0.836 391 E CB 0.116 29.784 29.700 -0.054 0.000 0.763 391 E HN 0.298 nan 8.360 nan 0.000 0.491 392 K N -0.414 119.947 120.400 -0.065 0.000 2.446 392 K HA 0.142 4.464 4.320 0.004 0.000 0.203 392 K C 0.627 177.199 176.600 -0.047 0.000 1.027 392 K CA 0.399 56.657 56.287 -0.047 0.000 1.166 392 K CB 0.659 33.134 32.500 -0.042 0.000 0.869 392 K HN 0.103 nan 8.250 nan 0.000 0.504 393 G N 2.285 111.050 108.800 -0.059 0.000 2.249 393 G HA2 -0.269 3.694 3.960 0.004 0.000 0.273 393 G HA3 -0.269 3.694 3.960 0.004 0.000 0.273 393 G C 0.059 174.928 174.900 -0.051 0.000 1.036 393 G CA 0.038 45.107 45.100 -0.052 0.000 0.824 393 G HN 0.322 nan 8.290 nan 0.000 0.504 394 I N 0.500 121.028 120.570 -0.069 0.000 2.342 394 I HA 0.223 4.396 4.170 0.004 0.000 0.291 394 I C 0.018 176.098 176.117 -0.062 0.000 1.010 394 I CA -0.567 60.699 61.300 -0.057 0.000 1.308 394 I CB 1.283 39.249 38.000 -0.056 0.000 1.400 394 I HN 0.072 nan 8.210 nan 0.000 0.488 395 D N 6.321 126.701 120.400 -0.033 0.000 2.441 395 D HA 0.161 4.803 4.640 0.004 0.000 0.221 395 D C 0.883 177.183 176.300 0.001 0.000 1.156 395 D CA -0.310 53.681 54.000 -0.015 0.000 0.896 395 D CB 1.238 42.033 40.800 -0.009 0.000 1.028 395 D HN 0.262 nan 8.370 nan 0.000 0.509 396 V N 3.807 123.736 119.914 0.025 0.000 2.282 396 V HA -0.274 3.848 4.120 0.004 0.000 0.249 396 V C 2.001 178.110 176.094 0.025 0.000 1.057 396 V CA 1.782 64.111 62.300 0.049 0.000 1.032 396 V CB -0.535 31.374 31.823 0.143 0.000 0.645 396 V HN 0.501 nan 8.190 nan 0.000 0.447 397 E N 0.107 120.324 120.200 0.027 0.000 2.085 397 E HA -0.229 4.123 4.350 0.004 0.000 0.194 397 E C 2.195 178.776 176.600 -0.031 0.000 0.994 397 E CA 1.479 57.876 56.400 -0.006 0.000 0.801 397 E CB -0.373 29.327 29.700 -0.001 0.000 0.743 397 E HN 0.581 nan 8.360 nan 0.000 0.453 398 K N 0.416 120.803 120.400 -0.021 0.000 2.057 398 K HA -0.100 4.223 4.320 0.004 0.000 0.206 398 K C 1.926 178.499 176.600 -0.045 0.000 1.050 398 K CA 1.094 57.361 56.287 -0.032 0.000 0.935 398 K CB 0.024 32.513 32.500 -0.019 0.000 0.715 398 K HN 0.005 nan 8.250 nan 0.000 0.439 399 V N 1.823 121.719 119.914 -0.030 0.000 2.343 399 V HA -0.258 3.865 4.120 0.004 0.000 0.247 399 V C 2.315 178.374 176.094 -0.059 0.000 1.051 399 V CA 1.580 63.865 62.300 -0.025 0.000 1.036 399 V CB -0.357 31.464 31.823 -0.003 0.000 0.654 399 V HN 0.320 nan 8.190 nan 0.000 0.451 400 L N -0.218 120.959 121.223 -0.076 0.000 2.093 400 L HA -0.175 4.167 4.340 0.004 0.000 0.208 400 L C 2.596 179.272 176.870 -0.324 0.000 1.085 400 L CA 1.783 56.545 54.840 -0.131 0.000 0.755 400 L CB -0.574 41.434 42.059 -0.084 0.000 0.904 400 L HN 0.314 nan 8.230 nan 0.000 0.435 401 K N 0.686 120.940 120.400 -0.243 0.000 2.057 401 K HA -0.209 4.113 4.320 0.004 0.000 0.207 401 K C 1.652 178.040 176.600 -0.354 0.000 1.049 401 K CA 1.603 57.720 56.287 -0.282 0.000 0.931 401 K CB 0.049 32.470 32.500 -0.131 0.000 0.714 401 K HN 0.338 nan 8.250 nan 0.000 0.440 402 E N -0.426 119.648 120.200 -0.211 0.000 2.502 402 E HA -0.052 4.301 4.350 0.004 0.000 0.194 402 E C -0.662 175.922 176.600 -0.027 0.000 1.062 402 E CA -0.009 56.335 56.400 -0.094 0.000 0.867 402 E CB 0.120 29.803 29.700 -0.028 0.000 0.888 402 E HN 0.327 nan 8.360 nan 0.000 0.510 403 H N -0.006 119.073 119.070 0.015 0.000 2.677 403 H HA -0.160 4.398 4.556 0.004 0.000 0.321 403 H C -0.250 175.095 175.328 0.029 0.000 1.171 403 H CA 0.760 56.819 56.048 0.018 0.000 1.139 403 H CB -1.744 28.025 29.762 0.012 0.000 1.515 403 H HN 0.174 nan 8.280 nan 0.000 0.423 404 N N -0.027 118.729 118.700 0.094 0.000 2.497 404 N HA 0.077 4.819 4.740 0.004 0.000 0.284 404 N C 1.188 176.760 175.510 0.103 0.000 1.459 404 N CA 0.471 53.579 53.050 0.097 0.000 0.899 404 N CB 0.423 38.950 38.487 0.067 0.000 1.316 404 N HN 0.307 nan 8.380 nan 0.000 0.500 405 S N -0.883 114.881 115.700 0.106 0.000 2.419 405 S HA -0.211 4.262 4.470 0.004 0.000 0.233 405 S C 1.889 176.552 174.600 0.106 0.000 1.016 405 S CA 0.568 58.819 58.200 0.085 0.000 0.974 405 S CB -0.654 62.589 63.200 0.072 0.000 0.786 405 S HN 0.517 nan 8.310 nan 0.000 0.492 406 Y N 2.787 123.099 120.300 0.021 0.000 2.128 406 Y HA -0.166 4.387 4.550 0.004 0.000 0.284 406 Y C 2.444 178.362 175.900 0.031 0.000 1.154 406 Y CA 2.178 60.289 58.100 0.018 0.000 1.149 406 Y CB -0.264 38.210 38.460 0.024 0.000 0.976 406 Y HN 0.172 nan 8.280 nan 0.000 0.505 407 E N 0.258 120.606 120.200 0.247 0.000 2.153 407 E HA -0.184 4.169 4.350 0.004 0.000 0.194 407 E C 2.310 178.928 176.600 0.031 0.000 0.988 407 E CA 1.037 57.525 56.400 0.147 0.000 0.811 407 E CB -0.610 29.176 29.700 0.143 0.000 0.746 407 E HN 0.620 nan 8.360 nan 0.000 0.466 408 A N 1.159 123.991 122.820 0.020 0.000 1.854 408 A HA -0.061 4.262 4.320 0.004 0.000 0.214 408 A C 2.383 179.945 177.584 -0.036 0.000 1.192 408 A CA 0.787 52.821 52.037 -0.006 0.000 0.611 408 A CB -0.705 18.297 19.000 0.003 0.000 0.832 408 A HN 0.167 nan 8.150 nan 0.000 0.442 409 L N -0.383 120.805 121.223 -0.060 0.000 2.079 409 L HA -0.206 4.137 4.340 0.004 0.000 0.210 409 L C 2.593 179.392 176.870 -0.118 0.000 1.081 409 L CA 1.850 56.639 54.840 -0.086 0.000 0.752 409 L CB -0.426 41.567 42.059 -0.110 0.000 0.896 409 L HN 0.481 nan 8.230 nan 0.000 0.433 410 K N 0.839 121.129 120.400 -0.183 0.000 2.152 410 K HA -0.192 4.130 4.320 0.004 0.000 0.206 410 K C 1.855 178.416 176.600 -0.064 0.000 1.048 410 K CA 1.368 57.555 56.287 -0.167 0.000 0.933 410 K CB 0.118 32.493 32.500 -0.208 0.000 0.721 410 K HN 0.283 nan 8.250 nan 0.000 0.447 411 K N 0.091 120.464 120.400 -0.046 0.000 2.400 411 K HA 0.003 4.326 4.320 0.004 0.000 0.194 411 K C 1.104 177.689 176.600 -0.024 0.000 1.033 411 K CA 0.834 57.106 56.287 -0.025 0.000 1.021 411 K CB 0.753 33.242 32.500 -0.019 0.000 0.808 411 K HN 0.129 nan 8.250 nan 0.000 0.505 412 V N -3.395 116.502 119.914 -0.028 0.000 3.070 412 V HA 0.439 4.562 4.120 0.004 0.000 0.345 412 V C 0.596 176.682 176.094 -0.014 0.000 1.403 412 V CA -0.111 62.176 62.300 -0.020 0.000 1.155 412 V CB -0.047 31.763 31.823 -0.021 0.000 1.140 412 V HN 0.272 nan 8.190 nan 0.000 0.505 413 G N 0.519 109.310 108.800 -0.014 0.000 2.249 413 G HA2 -0.203 3.760 3.960 0.004 0.000 0.273 413 G HA3 -0.203 3.760 3.960 0.004 0.000 0.273 413 G C 0.842 175.739 174.900 -0.005 0.000 1.036 413 G CA 0.374 45.472 45.100 -0.002 0.000 0.824 413 G HN 1.393 nan 8.290 nan 0.000 0.504 414 G N -0.904 107.881 108.800 -0.024 0.000 3.088 414 G HA2 0.469 4.431 3.960 0.004 0.000 0.217 414 G HA3 0.469 4.431 3.960 0.004 0.000 0.217 414 G C 0.711 175.577 174.900 -0.057 0.000 1.159 414 G CA -0.200 44.882 45.100 -0.030 0.000 0.760 414 G HN 0.535 nan 8.290 nan 0.000 0.550 415 L N 0.823 122.003 121.223 -0.072 0.000 2.350 415 L HA 0.489 4.832 4.340 0.004 0.000 0.275 415 L C -0.575 176.236 176.870 -0.099 0.000 1.099 415 L CA -0.867 53.880 54.840 -0.156 0.000 0.808 415 L CB 1.839 43.768 42.059 -0.218 0.000 1.149 415 L HN -0.007 nan 8.230 nan 0.000 0.442 416 L N 3.383 124.482 121.223 -0.206 0.000 2.298 416 L HA 0.489 4.831 4.340 0.004 0.000 0.284 416 L C -1.200 175.534 176.870 -0.228 0.000 1.013 416 L CA 0.229 55.001 54.840 -0.113 0.000 0.824 416 L CB 0.866 42.880 42.059 -0.075 0.000 1.221 416 L HN 0.191 nan 8.230 nan 0.000 0.418 417 F N 2.927 122.878 119.950 0.002 0.000 2.426 417 F HA 0.393 4.923 4.527 0.004 0.000 0.348 417 F C 1.298 177.098 175.800 0.001 0.000 1.124 417 F CA -0.170 57.842 58.000 0.020 0.000 1.008 417 F CB 1.994 41.007 39.000 0.022 0.000 1.139 417 F HN 0.627 nan 8.300 nan 0.000 0.452 418 T N -0.364 114.284 114.554 0.156 0.000 3.015 418 T HA 0.520 4.872 4.350 0.004 0.000 0.250 418 T C 1.051 175.811 174.700 0.100 0.000 1.057 418 T CA 0.278 62.431 62.100 0.088 0.000 1.066 418 T CB -0.138 68.761 68.868 0.052 0.000 0.959 418 T HN 1.035 nan 8.240 nan 0.000 0.488 419 G N 2.760 111.645 108.800 0.141 0.000 2.741 419 G HA2 -0.066 3.896 3.960 0.004 0.000 0.222 419 G HA3 -0.066 3.896 3.960 0.004 0.000 0.222 419 G C -2.734 172.211 174.900 0.076 0.000 1.364 419 G CA -0.575 44.589 45.100 0.108 0.000 0.866 419 G HN 0.541 nan 8.290 nan 0.000 0.555 420 P HA 0.150 nan 4.420 nan 0.000 0.265 420 P C 0.876 178.197 177.300 0.035 0.000 1.193 420 P CA 1.208 64.329 63.100 0.035 0.000 0.765 420 P CB 0.872 32.576 31.700 0.008 0.000 0.823 421 T N -1.727 112.854 114.554 0.045 0.000 2.990 421 T HA 0.259 4.611 4.350 0.004 0.000 0.249 421 T C 1.357 176.083 174.700 0.044 0.000 1.039 421 T CA 0.698 62.828 62.100 0.050 0.000 1.036 421 T CB -0.661 68.251 68.868 0.074 0.000 0.994 421 T HN 0.605 nan 8.240 nan 0.000 0.489 422 G N 0.564 109.386 108.800 0.037 0.000 2.153 422 G HA2 -0.176 3.786 3.960 0.004 0.000 0.252 422 G HA3 -0.176 3.786 3.960 0.004 0.000 0.252 422 G C 0.157 175.092 174.900 0.058 0.000 0.994 422 G CA 0.716 45.838 45.100 0.037 0.000 0.698 422 G HN 1.050 nan 8.290 nan 0.000 0.521 423 T N -1.558 113.034 114.554 0.063 0.000 2.665 423 T HA 0.601 4.954 4.350 0.004 0.000 0.303 423 T C -1.948 172.790 174.700 0.063 0.000 1.334 423 T CA 0.399 62.537 62.100 0.064 0.000 1.011 423 T CB 1.786 70.691 68.868 0.063 0.000 1.573 423 T HN 1.027 nan 8.240 nan 0.000 0.492 424 N N 0.825 119.557 118.700 0.054 0.000 2.976 424 N HA 0.288 5.030 4.740 0.004 0.000 0.249 424 N C -0.671 174.860 175.510 0.035 0.000 1.258 424 N CA -0.051 53.026 53.050 0.046 0.000 0.864 424 N CB 0.988 39.502 38.487 0.045 0.000 1.551 424 N HN 0.688 nan 8.380 nan 0.000 0.607 425 V N -0.211 119.720 119.914 0.028 0.000 2.909 425 V HA 0.580 4.702 4.120 0.004 0.000 0.362 425 V C 0.640 176.730 176.094 -0.006 0.000 1.356 425 V CA -0.525 61.785 62.300 0.016 0.000 1.195 425 V CB -0.807 31.029 31.823 0.021 0.000 1.256 425 V HN 0.631 nan 8.190 nan 0.000 0.567 426 N N 0.602 119.297 118.700 -0.009 0.000 2.126 426 N HA -0.202 4.540 4.740 0.004 0.000 0.153 426 N C 0.162 175.618 175.510 -0.090 0.000 0.867 426 N CA 1.297 54.329 53.050 -0.030 0.000 0.900 426 N CB -1.191 37.283 38.487 -0.023 0.000 0.957 426 N HN 0.672 nan 8.380 nan 0.000 0.636 427 S N 0.523 116.152 115.700 -0.118 0.000 2.638 427 S HA 0.848 5.320 4.470 0.004 0.000 0.298 427 S C 0.056 174.484 174.600 -0.287 0.000 1.111 427 S CA -0.590 57.470 58.200 -0.234 0.000 1.027 427 S CB 1.338 64.442 63.200 -0.160 0.000 1.064 427 S HN 0.379 nan 8.310 nan 0.000 0.525 428 I N 1.284 121.531 120.570 -0.538 0.000 2.686 428 I HA 0.424 4.597 4.170 0.004 0.000 0.295 428 I C -1.304 174.644 176.117 -0.282 0.000 1.114 428 I CA -0.893 60.169 61.300 -0.397 0.000 1.038 428 I CB 2.184 39.916 38.000 -0.447 0.000 1.238 428 I HN 0.244 nan 8.210 nan 0.000 0.420 429 V N 6.376 126.294 119.914 0.007 0.000 2.448 429 V HA 0.497 4.620 4.120 0.004 0.000 0.295 429 V C -0.164 176.073 176.094 0.239 0.000 1.025 429 V CA -0.438 61.938 62.300 0.126 0.000 0.859 429 V CB 1.861 33.751 31.823 0.112 0.000 0.988 429 V HN 0.443 nan 8.190 nan 0.000 0.431 430 I N 4.114 124.819 120.570 0.224 0.000 2.362 430 I HA 0.719 4.891 4.170 0.004 0.000 0.289 430 I C 0.254 176.468 176.117 0.162 0.000 0.994 430 I CA -0.510 60.902 61.300 0.186 0.000 1.158 430 I CB 1.802 39.890 38.000 0.148 0.000 1.315 430 I HN 0.671 nan 8.210 nan 0.000 0.451 431 A N 8.147 131.079 122.820 0.186 0.000 2.287 431 A HA 0.824 5.146 4.320 0.004 0.000 0.317 431 A C -0.646 176.992 177.584 0.089 0.000 1.220 431 A CA -0.427 51.708 52.037 0.164 0.000 0.835 431 A CB 0.595 19.762 19.000 0.278 0.000 1.180 431 A HN 0.686 nan 8.150 nan 0.000 0.500 432 I N 2.640 123.239 120.570 0.047 0.000 2.433 432 I HA 0.460 4.633 4.170 0.004 0.000 0.292 432 I C -0.874 175.293 176.117 0.084 0.000 1.001 432 I CA -0.908 60.393 61.300 0.001 0.000 1.119 432 I CB 2.159 40.099 38.000 -0.100 0.000 1.289 432 I HN 0.286 nan 8.210 nan 0.000 0.438 433 V N 4.401 124.401 119.914 0.143 0.000 2.443 433 V HA 0.205 4.328 4.120 0.004 0.000 0.293 433 V C 0.792 177.030 176.094 0.239 0.000 1.021 433 V CA -0.402 61.999 62.300 0.169 0.000 0.848 433 V CB 1.463 33.384 31.823 0.164 0.000 0.998 433 V HN 0.937 nan 8.190 nan 0.000 0.424 434 T N -0.204 114.479 114.554 0.216 0.000 3.057 434 T HA 0.216 4.569 4.350 0.004 0.000 0.254 434 T C 0.694 175.461 174.700 0.112 0.000 1.094 434 T CA 0.526 62.756 62.100 0.218 0.000 1.088 434 T CB 0.459 69.448 68.868 0.201 0.000 0.934 434 T HN 0.621 nan 8.240 nan 0.000 0.497 435 S N -0.611 115.148 115.700 0.099 0.000 2.567 435 S HA 0.468 4.941 4.470 0.004 0.000 0.270 435 S C -1.503 173.137 174.600 0.067 0.000 1.152 435 S CA -1.000 57.241 58.200 0.068 0.000 0.835 435 S CB 1.543 64.772 63.200 0.049 0.000 1.115 435 S HN 0.336 nan 8.310 nan 0.000 0.459 436 K N 0.000 120.433 120.400 0.055 0.000 2.780 436 K HA 0.000 4.323 4.320 0.004 0.000 0.191 436 K CA 0.000 56.317 56.287 0.050 0.000 0.838 436 K CB 0.000 32.526 32.500 0.044 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543